mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom
gdb_104255,CCC1(N)COC1C#N,2.20878,1.31736,1.10072,5.2266,75.76,-0.2581,0.0003,0.2584,1206.9769,0.158391,-419.193146,-419.18353,-419.182585,-419.227788,34.966,-1805.6464798471,-1816.4986204931,-1827.166901002,-1677.51353461
gdb_58600,CC(O)C1(CC#C)CN1,2.14116,1.26366,1.05991,2.1534,80.16,-0.2447,0.0537,0.2984,1259.208,0.168406,-403.084326,-403.074291,-403.073347,-403.119213,37.673,-1885.965121811,-1897.4435164391,-1908.705420462,-1751.608542312
gdb_120569,CC1(NC1CCO)C#N,3.96342,0.73812,0.69112,3.2404,78.17,-0.2688,0.0166,0.2854,1638.2512,0.157848,-419.193303,-419.183141,-419.182197,-419.22912,35.797,-1805.7449987601,-1816.254519492,-1826.92342751,-1678.3493765981
gdb_12265,CCC1CN(C)C1=O,3.86844,1.41647,1.12348,3.4158,73.95,-0.2404,0.0378,0.2782,1113.1365,0.165135,-365.09517,-365.086204,-365.08526,-365.128966,31.485,-1796.617880355,-1807.8779018511,-1818.547437378,-1670.703806942
gdb_72037,CC12OC3CC1(O)C2O3,2.45949,2.02693,1.54402,1.8023,66.06,-0.2261,0.0646,0.2907,911.9654,0.136341,-458.946972,-458.939645,-458.938701,-458.978267,29.551,-1675.7119562711,-1686.2233595301,-1695.706275538,-1558.953866677
gdb_93861,CC1COC(C)C11CN1,2.18802,1.72253,1.11015,2.2511,81.51,-0.2382,0.0654,0.3036,1171.632,0.194708,-404.332851,-404.323723,-404.322779,-404.366738,35.033,-2041.5741761221,-2055.398826901,-2067.846722934,-1893.219125851
gdb_28019,Cc1cc(co1)CC#N,4.02491,0.92624,0.80691,3.7409,76.32,-0.2284,0.0054,0.2338,1395.1373,0.124384,-400.801155,-400.792653,-400.791709,-400.835375,30.366,-1708.9580106001,-1717.844165549,-1726.734085552,-1600.9248061421
gdb_72520,CC12COC(CO1)C2=O,2.24795,1.90615,1.66862,1.3528,67.49,-0.2307,-0.0327,0.198,922.8091,0.135989,-458.967761,-458.960018,-458.959074,-458.999799,29.566,-1688.7572408721,-1699.0076003871,-1708.490516395,-1572.465390465
gdb_4481,Cc1cc([nH]c1O)O,3.64466,1.70012,1.17149,1.3035,64.06,-0.1706,0.0627,0.2333,974.2079,0.117622,-399.829858,-399.821265,-399.820321,-399.862572,30.92,-1494.141599612,-1502.08084348,-1510.378394987,-1394.034461333
gdb_42786,N=C1OCC2NC1C2=O,2.56258,1.7348,1.4694,3.7232,67.21,-0.2613,-0.0415,0.2198,928.6015,0.114628,-453.937043,-453.93002,-453.929075,-453.968758,26.843,-1508.948929485,-1517.8733624831,-1526.169658972,-1405.465165277
gdb_3273,N=C1NC2COC12,5.6421,2.66978,2.14713,4.0159,55.73,-0.2367,0.0148,0.2515,612.2249,0.103431,-340.590431,-340.584778,-340.583834,-340.619779,21.441,-1235.818734636,-1243.825121967,-1250.937308973,-1149.359917107
gdb_63378,CC1(CC(C1)(C)C#N)C,2.55044,1.2918,1.01335,4.0336,86.42,-0.2947,0.0383,0.333,1275.9455,0.192526,-367.236952,-367.227004,-367.22606,-367.271175,37.943,-2118.072543294,-2131.3832642021,-2143.831160235,-1970.1843597191
gdb_64397,CC1(C)CCCC1C=O,2.10831,1.42059,1.08905,2.8784,85.54,-0.2433,-0.0188,0.2245,1244.0632,0.205189,-388.32398,-388.314318,-388.313374,-388.359817,36.688,-2184.6117151271,-2198.9904563531,-2212.031348391,-2031.1029334391
gdb_125698,Cc1cc(on1)C2CC2,5.65809,0.94456,0.86922,2.9062,81.5,-0.2343,0.0003,0.2346,1371.3704,0.147979,-401.947126,-401.938824,-401.93788,-401.980587,30.843,-1800.213506925,-1811.002269162,-1821.078181175,-1678.333061364
gdb_40424,C1OC1C12CN1CC=C2,3.49528,1.32781,1.17161,1.5109,76.82,-0.2249,0.0065,0.2314,1092.8501,0.148416,-401.89928,-401.891789,-401.890845,-401.931509,29.317,-1770.189711311,-1781.4873833471,-1791.56329536,-1647.5361746621
gdb_63725,CC1(C)CC2(OC12)C=O,3.19335,1.18481,1.03727,2.7952,77.78,-0.258,-0.0377,0.2204,1215.717,0.15632,-423.008393,-422.999385,-422.998441,-423.04179,34.06,-1850.5874194091,-1861.8217130361,-1872.4906210541,-1722.0334156331
gdb_20308,C#Cc1cnnnn1,6.46363,1.61526,1.29231,5.0748,64.57,-0.2632,-0.1085,0.1547,836.2555,0.059205,-372.405388,-372.399023,-372.398079,-372.436105,22.652,-1055.66466579,-1060.558608481,-1065.891179963,-987.319523055
gdb_99090,CNC(=O)NC(C)C=O,4.25185,0.71949,0.69816,4.0936,75.51,-0.2445,-0.0248,0.2198,1671.958,0.156719,-456.393597,-456.382733,-456.381789,-456.431021,36.809,-1794.755433643,-1804.823815548,-1815.492723566,-1668.112194772
gdb_112929,COC1OC(C)CC=C1,2.55015,1.31508,0.91574,1.4951,81.57,-0.249,0.0162,0.2652,1323.4687,0.181821,-424.232662,-424.223392,-424.222448,-424.266736,34.602,-1990.9756154161,-2003.822607173,-2015.677507201,-1849.475473461
gdb_114250,CCC1CC2(C1)COC2,4.72805,0.79166,0.7778,2.0641,85.93,-0.241,0.0709,0.3119,1589.409,0.205436,-388.263951,-388.254524,-388.25358,-388.299119,35.066,-2146.9429773661,-2161.4691832071,-2174.510075245,-1993.0143921571
gdb_65284,CC1(CC11COC1)C#C,2.59827,1.33007,1.09012,1.7359,82.25,-0.2419,0.0449,0.2868,1180.0081,0.157046,-385.820287,-385.811135,-385.810191,-385.854018,34.422,-1869.2250642181,-1880.369624058,-1891.038532076,-1741.1366721201
gdb_64732,OC1(CC#C)CC=CC1,3.18084,1.16443,1.07371,1.0702,81.56,-0.2408,0.0234,0.2642,1196.9835,0.157962,-385.870023,-385.861182,-385.860238,-385.903447,34.396,-1900.4348518421,-1911.774566981,-1922.443474999,-1772.1538144811
gdb_13370,CCN=C1OCC=C1,6.6677,1.14247,0.99347,2.9615,76.45,-0.2324,-0.0269,0.2055,1185.9559,0.142321,-363.88631,-363.878435,-363.877491,-363.921073,28.25,-1665.898970529,-1676.0664988561,-1685.550042373,-1553.962660091
gdb_126291,CCc1cc(=O)cno1,3.43835,1.15676,0.92207,3.4865,75.93,-0.2464,-0.0639,0.1825,1250.5903,0.123909,-437.890273,-437.882122,-437.881177,-437.923653,29.797,-1628.2045048991,-1637.310287998,-1646.199580492,-1519.3881692091
gdb_67375,CC12C3CC1N=COC23,2.58223,1.77647,1.7214,2.145,74.39,-0.2396,0.0201,0.2597,924.4678,0.149951,-401.933754,-401.926595,-401.925651,-401.964984,28.669,-1791.8224565771,-1803.3284616011,-1813.404373614,-1668.5420384371
gdb_105770,OCC1(CCCN1)C#N,2.27448,1.40251,1.15198,3.9937,75.26,-0.2339,0.0314,0.2653,1154.4816,0.160898,-419.218737,-419.209838,-419.208893,-419.252476,33.248,-1821.705062666,-1833.007127265,-1843.675407774,-1693.0054768021
gdb_116085,CCC1OCCC(=N)O1,2.58563,1.31373,0.91826,2.1225,77.33,-0.2612,0.0164,0.2776,1300.8735,0.171621,-440.311336,-440.302493,-440.301549,-440.34524,33.043,-1891.7400871381,-1903.9658449851,-1915.227749008,-1756.51064262
gdb_354,CNC(=N)C=O,9.85085,2.21586,1.83111,3.7361,49.61,-0.2388,-0.0681,0.1707,643.2539,0.095538,-302.558547,-302.551612,-302.550668,-302.589229,22.92,-1119.659288628,-1125.972029168,-1132.491847678,-1043.16468651
gdb_48684,O=CC12CNC(=O)C1O2,3.85255,1.20484,1.06678,1.6459,63.84,-0.2592,-0.057,0.2022,1084.9629,0.100788,-473.846365,-473.838811,-473.837866,-473.878721,27.711,-1464.318606878,-1472.0212798531,-1479.7245803371,-1367.974640072
gdb_124179,CC#CCc1ccn[nH]1,4.68038,0.82966,0.71093,3.0314,82.4,-0.2297,0.031,0.2607,1560.4218,0.136827,-380.872403,-380.863346,-380.862402,-380.909683,31.303,-1741.3958333371,-1750.8222735351,-1760.305189543,-1628.545242286
gdb_73884,NC1=C(C=O)C2CC1C2,2.47202,1.55421,1.11653,5.9152,83.6,-0.2002,-0.0239,0.1763,1111.7086,0.14915,-401.942822,-401.934919,-401.933975,-401.975105,30.883,-1797.512708189,-1808.551846517,-1818.62775853,-1674.893057026
gdb_45407,O=C1OC2COC12C#N,2.3331,1.82983,1.28303,4.8339,59.77,-0.2927,-0.0573,0.2354,945.3563,0.077312,-472.612075,-472.604991,-472.604047,-472.643983,25.536,-1317.6421431821,-1323.8626398991,-1330.380575882,-1234.388014116
gdb_22198,CCCC(=NO)CC=O,2.09039,0.92226,0.69019,2.352,79.81,-0.2432,-0.0302,0.213,1665.4301,0.167378,-440.261745,-440.251079,-440.250135,-440.298937,37.14,-1860.6212883191,-1871.7030972591,-1882.965001282,-1727.4550933931
gdb_48448,N=C1NCC1(C=O)C#N,1.86061,1.72315,1.2996,4.49,69.28,-0.2629,-0.0569,0.206,1028.9283,0.099935,-432.86958,-432.860962,-432.860018,-432.903356,30.159,-1454.686971237,-1461.721974636,-1469.425902629,-1359.129900717
gdb_58963,CC(O)C12CCC1CC2,2.50849,1.36762,1.1746,1.3285,84.56,-0.2513,0.0649,0.3162,1200.6911,0.205239,-388.268752,-388.259211,-388.258267,-388.304919,36.373,-2149.9556480751,-2164.41031789,-2177.451209928,-1996.653944357
gdb_4237,FC(F)(F)C1CN1,4.52719,2.16775,2.04909,1.23,39.65,-0.2713,0.0825,0.3538,638.1165,0.075851,-470.915515,-470.909362,-470.908418,-470.94603,21.872,-1025.384846504,-1031.299746338,-1037.225941334,-953.087024578
gdb_401,CC1(CN1)C#N,5.87456,3.17277,2.45596,4.9191,50.81,-0.2743,0.0226,0.2969,541.8201,0.096715,-265.399968,-265.393944,-265.393,-265.429201,21.524,-1156.82539168,-1163.710420428,-1170.230238938,-1079.677552693
gdb_110055,CCC1C(C)CCC1O,2.15695,1.31163,1.08047,1.5875,87.55,-0.2539,0.059,0.3129,1312.8737,0.229254,-389.511927,-389.501678,-389.500733,-389.546824,39.092,-2302.2075292361,-2317.9950281671,-2332.221284706,-2134.7379273161
gdb_55819,CC(=O)NC1C2CCC12,3.46567,1.048,1.00017,3.3666,79.66,-0.2355,0.0343,0.2698,1298.1132,0.170801,-403.152904,-403.143702,-403.142758,-403.188584,33.498,-1928.998434013,-1940.999543638,-1952.261447661,-1795.139469151
gdb_99493,CNC(=O)C(OC)C#N,1.87505,1.32653,0.9763,5.4533,70.89,-0.26,-0.0093,0.2506,1287.4034,0.133977,-455.168111,-455.157808,-455.156864,-455.204537,34.499,-1653.6035591831,-1662.246868149,-1671.729784157,-1539.705028102
gdb_93012,CC1CC=CC2(CN2)C1,2.78401,1.3049,0.98784,1.4432,89.57,-0.2203,0.0191,0.2394,1274.3099,0.196113,-367.213476,-367.205007,-367.204063,-367.246205,33.946,-2103.3411420101,-2117.5799487291,-2130.027844762,-1954.515459989
gdb_44442,O=C1CC2C3CC1OC23,3.01097,1.78602,1.56941,3.3329,70.0,-0.2257,-0.0175,0.2082,896.6016,0.138725,-421.847186,-421.840684,-421.83974,-421.878074,26.666,-1749.7711959601,-1760.800921653,-1770.283837661,-1633.0137338751
gdb_126334,CCc1c[nH]nc1OC,2.04954,1.58624,0.95574,1.5705,78.72,-0.2097,0.034,0.2437,1262.1082,0.159978,-419.229025,-419.219699,-419.218755,-419.263516,33.581,-1828.160875258,-1839.194993514,-1849.863901532,-1699.933176162
gdb_83191,OC1C2COC(=N)CC12,2.58151,1.53684,1.47298,3.6114,72.36,-0.2424,0.0196,0.262,997.4797,0.149464,-439.078837,-439.071018,-439.070073,-439.111161,30.544,-1746.1874920611,-1757.278713636,-1767.35399814,-1623.337545095
gdb_91386,CC1OC2CC(C)CC12,2.99993,1.19464,1.03824,1.6959,85.11,-0.2386,0.0787,0.3173,1287.887,0.206845,-388.29989,-388.291043,-388.290098,-388.333504,34.551,-2169.4950233171,-2184.385184378,-2197.425448907,-2014.591289122
gdb_86876,OC1CC(OC1=N)C=O,3.02491,1.22981,0.98251,2.1861,66.25,-0.268,-0.0496,0.2184,1171.996,0.123501,-475.044303,-475.035935,-475.034991,-475.07806,30.419,-1588.1838634061,-1597.152849543,-1606.042769546,-1479.348074937
gdb_112677,CN1CC(CO)NC1=O,3.00485,1.17143,0.94872,4.4809,72.88,-0.2306,0.0581,0.2887,1268.9216,0.160522,-456.390201,-456.38098,-456.380036,-456.424375,33.374,-1792.624413079,-1803.7237922711,-1814.392700289,-1663.941769958
gdb_41953,C1CC2COCC(C2)O1,2.21915,1.97423,1.64102,1.6669,76.76,-0.2267,0.0732,0.2999,962.2352,0.187315,-424.239508,-424.232465,-424.23152,-424.270495,29.559,-1995.2715420301,-2009.51599633,-2021.370268849,-1851.834279792
gdb_14029,OCC1CC11COC1,3.36942,1.53442,1.26696,2.9989,68.3,-0.2364,0.0668,0.3032,1005.8621,0.153342,-384.890251,-384.882119,-384.881175,-384.923106,29.684,-1680.300302079,-1691.195113337,-1701.271652859,-1560.53330683
gdb_96684,CN=C(C)OCC1CO1,4.14403,0.72327,0.64675,1.5782,79.8,-0.2458,0.0324,0.2782,1766.042,0.167783,-440.264167,-440.253634,-440.252689,-440.301825,35.715,-1862.141115117,-1873.306382754,-1884.567659268,-1729.267339385
gdb_44083,O=C1CC23CCC2CN13,3.76919,1.45941,1.20991,3.8435,76.04,-0.2382,-0.0001,0.2381,1035.8251,0.148933,-401.925481,-401.918252,-401.917308,-401.957149,28.766,-1786.6310746201,-1798.0931540141,-1808.169066027,-1663.625505422
gdb_83353,CC1C2OCC1(O)C=C2,2.18807,2.03713,1.58819,1.3513,74.28,-0.2412,0.0064,0.2476,947.6633,0.15975,-423.019663,-423.011755,-423.010811,-423.051365,31.985,-1857.6594458391,-1869.583999366,-1880.252907384,-1728.041814308
gdb_87536,CC1NC11C2CC2C1=O,2.58734,1.55462,1.14516,2.6175,77.95,-0.2435,-0.0169,0.2267,1104.8397,0.147439,-401.916041,-401.907821,-401.906877,-401.948821,31.277,-1780.70738966,-1791.5476076351,-1801.623519648,-1658.39961047
gdb_41994,C1CC2NCCN=C2O1,3.31362,1.52002,1.10654,3.9253,77.26,-0.2273,0.0299,0.2571,1098.3219,0.163934,-419.22378,-419.216601,-419.215656,-419.255298,28.666,-1824.869590553,-1837.2509706321,-1847.919251141,-1694.7763072
gdb_28740,c1c(oc(n1)NC=O)N,3.532,1.1975,0.89863,0.6776,68.83,-0.2219,-0.0178,0.2041,1206.0337,0.102034,-470.053642,-470.045476,-470.044531,-470.08737,28.807,-1433.511680032,-1440.82968999,-1448.532990474,-1337.668465408
gdb_52841,CC#CC1(O)CCC1C,2.23127,1.0767,0.98556,1.7926,87.78,-0.2403,0.0389,0.2793,1400.6041,0.179765,-387.062848,-387.052211,-387.051267,-387.10014,38.134,-2021.091654853,-2033.0814693161,-2044.936369344,-1881.8668605321
gdb_44615,O=C1OC2C3CNC1C23,2.93363,1.94253,1.54026,5.2079,66.08,-0.2395,0.0035,0.243,873.7397,0.128065,-437.901256,-437.894959,-437.894014,-437.931939,25.623,-1635.0964362461,-1645.365621031,-1654.254913525,-1524.587708783
gdb_121762,COCC(=O)OCCO,4.25933,0.64081,0.57668,2.6017,70.42,-0.2682,0.0092,0.2774,1917.6739,0.155988,-497.307499,-497.296792,-497.295848,-497.345495,35.693,-1764.9274208371,-1775.094321655,-1785.763229673,-1638.7472836081
gdb_10160,CCCC(C=O)C=O,2.57152,1.24007,0.88055,2.1288,70.0,-0.2577,-0.0545,0.2032,1302.6014,0.150183,-384.963514,-384.954002,-384.953058,-384.998911,32.211,-1726.273493946,-1736.3023427841,-1746.378882306,-1608.1016265751
gdb_72199,CC12CC3OC4C1N2C34,3.42139,1.82632,1.5835,0.6038,73.13,-0.2365,0.056,0.2924,896.4712,0.149725,-401.896899,-401.890383,-401.889439,-401.927351,27.461,-1768.6956123821,-1780.605105693,-1790.681017706,-1644.92699224
gdb_90307,OC1CC2=CC3NC3C12,2.9193,1.80073,1.45001,2.7123,77.17,-0.2339,0.0035,0.2374,939.7669,0.150221,-401.895858,-401.889035,-401.888091,-401.926728,28.656,-1768.042375513,-1779.7592235611,-1789.835135574,-1644.5360541331
gdb_123610,C1C2CNC3=C2N1N=N3,3.16151,2.26587,1.51665,5.1682,70.03,-0.2182,-0.0527,0.1654,827.7991,0.115381,-412.868785,-412.862476,-412.861532,-412.899389,25.1,-1441.917163087,-1451.2896375111,-1459.586561509,-1337.632069886
gdb_15976,O=CC1OCC11CC1,2.84568,2.05974,1.38103,2.473,64.91,-0.2437,-0.0336,0.2101,900.8195,0.128898,-383.706366,-383.698665,-383.697721,-383.739187,27.586,-1565.253429528,-1574.641591677,-1583.532139189,-1458.8360607451
gdb_3354,C1OC2CC=CC12,4.90407,3.08011,2.28952,1.5865,61.33,-0.2424,0.019,0.2614,610.4357,0.127465,-308.509197,-308.503694,-308.50275,-308.538358,21.483,-1482.052011218,-1491.930885405,-1500.229064421,-1382.721101572
gdb_113176,C[NH2+]C1CC1(O)C([O-])=O,3.4213,1.06099,0.94212,12.6193,69.46,-0.1933,0.0032,0.1966,1277.275,0.146058,-476.18794,-476.179069,-476.178125,-476.221868,32.482,-1677.9747537251,-1688.4052083231,-1698.4811203361,-1555.875307523
gdb_82638,CC1C2CC3C1(C)C23C,2.264,1.67121,1.30071,0.4538,90.0,-0.2273,0.0889,0.3162,1139.7085,0.205222,-351.124151,-351.114896,-351.113952,-351.157317,36.161,-2195.893071929,-2210.5278368271,-2223.568728865,-2040.964237374
gdb_88161,CC1COCC11CC1O,2.41798,1.35589,1.22519,2.4548,78.16,-0.2407,0.0749,0.3155,1155.6445,0.182346,-424.211177,-424.202075,-424.201131,-424.245064,34.569,-1977.4935845511,-1990.44599782,-2002.300897848,-1835.876098413
gdb_84444,CC1C=CC2(O)CC1C2,3.28309,1.37439,1.21014,1.3627,82.98,-0.2331,0.0161,0.2492,1115.5264,0.183455,-387.091616,-387.083461,-387.082517,-387.123527,33.637,-2039.143833765,-2052.6911255661,-2064.546025594,-1896.5424135151
gdb_68819,CC12CC1(O)C(O2)C=O,2.6626,1.40528,1.15023,3.2655,70.41,-0.2372,-0.0301,0.2072,1106.3208,0.132456,-458.922441,-458.913489,-458.912545,-458.956016,32.918,-1660.3185329921,-1669.8102341261,-1679.2931501341,-1544.991163918
gdb_17897,OC1C2CC1OCC2,3.73873,1.92882,1.70163,0.2344,66.55,-0.2294,0.0756,0.3051,830.6762,0.156194,-384.919268,-384.912515,-384.911571,-384.949702,27.381,-1698.508730732,-1710.268876901,-1720.345416423,-1577.2225361941
gdb_100040,CCC(C)(O)C1CC1O,2.98049,1.06203,0.98633,2.8945,81.61,-0.2482,0.0628,0.311,1350.3318,0.203492,-425.411635,-425.40121,-425.400265,-425.446299,40.23,-2102.9401637591,-2116.839488109,-2129.879752638,-1948.439290342
gdb_124274,CC(=O)c1ncnnn1,3.98882,1.30771,0.99079,0.288,65.93,-0.2663,-0.1172,0.1491,1100.0304,0.088043,-448.910634,-448.902838,-448.901894,-448.944071,26.926,-1331.8445543791,-1338.506189923,-1345.6171219111,-1242.4521322751
gdb_5160,N=COC1=CC=CN1,7.53069,1.21293,1.06948,2.3335,67.39,-0.2043,0.0102,0.2145,1048.3708,0.108604,-378.746816,-378.739725,-378.738781,-378.778738,25.917,-1430.1036786531,-1438.096888295,-1445.801443797,-1336.132950885
gdb_594,COCC1CO1,12.94847,1.75438,1.68147,2.483,50.75,-0.2579,0.0832,0.3412,738.5038,0.118336,-307.526911,-307.520151,-307.519207,-307.557716,22.684,-1260.339903829,-1268.540191441,-1276.246001961,-1170.911713712
gdb_121469,C1COC(=NCCO)N1,5.05537,0.77974,0.69716,5.4984,76.89,-0.2261,0.0488,0.2749,1608.5926,0.161,-456.355377,-456.346433,-456.345489,-456.390634,32.222,-1770.772039663,-1782.045238848,-1792.714146866,-1642.768988789
gdb_19443,C1CC12COC23CC3,3.20269,2.02723,1.56787,1.6515,71.93,-0.2214,0.0752,0.2966,881.9769,0.153231,-347.7498,-347.742418,-347.741474,-347.781368,28.836,-1728.841888283,-1740.2079588,-1750.284498322,-1608.523312623
gdb_21949,c1c(nno1)CCO,6.88827,1.03643,0.96049,2.5095,59.44,-0.2656,-0.0415,0.2241,1146.8196,0.106851,-415.829764,-415.822269,-415.821325,-415.862616,26.156,-1345.4784424221,-1353.217510919,-1360.922066421,-1251.8352743521
gdb_115592,CCC1CCC1(C)OC,2.68554,1.01584,0.93045,0.9501,89.35,-0.2408,0.0847,0.3255,1470.8144,0.227012,-389.483558,-389.472839,-389.471895,-389.519008,40.067,-2284.4057264151,-2299.8982961161,-2314.125180164,-2117.2831369721
gdb_13398,COCC1COC=N1,5.42053,1.2033,1.09018,1.1952,64.9,-0.242,0.0197,0.2617,1094.4371,0.142929,-400.996156,-400.988121,-400.987177,-401.029771,27.758,-1598.15247138,-1608.2189707581,-1617.702514275,-1485.2397569381
gdb_59288,CC(C)N1C=NCC1=O,2.58571,1.32113,1.08883,2.8327,77.12,-0.242,-0.014,0.228,1199.1139,0.159471,-419.266238,-419.257271,-419.256327,-419.300431,32.884,-1851.512367675,-1862.771761662,-1873.44066968,-1723.097670897
gdb_6744,COC=NCC(=O)N,5.75728,0.94595,0.84736,2.0293,66.19,-0.2393,0.0113,0.2506,1329.6145,0.12859,-417.079368,-417.06986,-417.068916,-417.115296,31.541,-1501.764578944,-1510.017577312,-1518.908124824,-1396.680666786
gdb_17050,COC1C2OC1C2=O,5.64728,1.36906,1.30621,3.1877,58.92,-0.2581,-0.0208,0.2373,938.5431,0.105044,-419.589938,-419.582678,-419.581733,-419.621804,26.031,-1355.8605788271,-1363.747739448,-1371.451667441,-1261.9588770491
gdb_38398,C1C2CC3(CN4CC34)C12,3.97637,1.26907,1.25406,1.6883,82.03,-0.2276,0.0798,0.3075,1091.2581,0.172587,-365.930793,-365.923532,-365.922588,-365.962311,29.934,-1926.297635277,-1939.5173673801,-1950.779271403,-1790.0830016291
gdb_46639,N=C1OCC2C(C#C)C12,2.44492,1.60303,1.42653,3.1486,75.92,-0.2517,0.0148,0.2665,990.214,0.125006,-400.720105,-400.712442,-400.711498,-400.752358,29.51,-1658.09840615,-1667.51104115,-1676.400961153,-1548.830891489
gdb_125938,CC1CC2=NOC=C2N1,3.7903,1.34814,1.14202,4.1184,74.29,-0.2069,-0.0021,0.2049,1079.3864,0.138447,-417.996937,-417.989682,-417.988738,-418.028648,28.681,-1682.86618638,-1693.4227702871,-1702.9056862951,-1566.264974036
gdb_13543,CC1CC1C(O)C#C,3.7039,1.35049,1.09047,1.3592,74.22,-0.2613,0.0334,0.2947,1110.7944,0.151274,-347.750664,-347.741487,-347.740543,-347.784525,33.504,-1729.384056059,-1739.6237479211,-1749.700287443,-1610.504358536
gdb_15063,OCC(C#C)N1CC1,2.43847,2.00169,1.39948,1.3828,69.8,-0.2445,0.0408,0.2853,945.4323,0.140536,-363.782148,-363.773546,-363.772602,-363.815345,31.446,-1600.5363780711,-1610.247707355,-1619.731250872,-1487.6173885391
gdb_1901,CC1N2CC1(O)C2,3.65023,2.95308,2.21579,1.5553,61.08,-0.2406,0.0709,0.3115,667.924,0.13707,-325.699665,-325.693006,-325.692062,-325.7298,25.744,-1452.625604172,-1462.6670031901,-1471.558178211,-1346.912300487
gdb_71282,CC12CC3C1N3CC=C2,2.66735,1.96444,1.43624,1.0716,82.96,-0.2316,0.019,0.2507,976.9543,0.172648,-365.980251,-365.972888,-365.971944,-366.011405,30.757,-1957.3329753991,-1970.4887015841,-1981.750605607,-1820.8899284751
gdb_28695,C#CCc1[nH]c(cn1)O,3.50711,1.09725,0.84885,2.3607,72.89,-0.1978,0.0375,0.2353,1281.5124,0.112327,-416.808524,-416.799993,-416.799049,-416.842501,31.335,-1564.977953077,-1572.956730012,-1581.25365401,-1463.169637899
gdb_52374,C#CC(=O)COCC=O,6.66408,0.58509,0.5415,4.4225,70.85,-0.2618,-0.0675,0.1943,1883.836,0.106887,-457.723353,-457.713312,-457.712368,-457.760425,32.907,-1535.7316411141,-1542.762879459,-1551.0598034571,-1435.969632785
gdb_42615,O=C1C2C3NC(=O)C1C23,2.70356,1.94824,1.39024,5.2467,65.44,-0.2503,-0.0266,0.2237,893.9008,0.102508,-436.70679,-436.70029,-436.699346,-436.737701,25.884,-1513.4098909661,-1521.774585936,-1529.478513929,-1416.4151973271
gdb_130104,c1(nc2[nH]nnn2n1)N,5.71708,1.39199,1.12031,3.3193,63.9,-0.2296,-0.0329,0.1967,969.7368,0.08146,-461.136159,-461.1298,-461.128856,-461.166692,24.6,-1163.884240421,-1170.557798636,-1177.075734619,-1078.686715982
gdb_78959,CC1C2C3C4N3C2C14C,2.45077,2.06464,1.52299,2.0109,80.26,-0.2245,0.0791,0.3036,963.0247,0.171737,-365.937822,-365.930282,-365.929337,-365.96926,30.767,-1930.708396038,-1943.75305313,-1955.014329644,-1794.4435616701
gdb_111665,COC1C2NCC(=O)C12,2.74574,1.37418,1.2848,3.792,72.12,-0.2122,-0.0114,0.2008,1078.1483,0.148072,-439.067326,-439.059022,-439.058078,-439.100493,31.005,-1738.964235962,-1749.7511156721,-1759.827027685,-1616.643279083
gdb_41831,C1OC2C3CC1C=CC23,2.31258,2.21716,1.91856,1.2848,78.19,-0.2113,0.0206,0.2319,868.7571,0.163808,-385.892665,-385.886319,-385.885375,-385.922872,27.483,-1914.6429106201,-1927.548260714,-1938.217168732,-1784.3431768061
gdb_129523,c1(n[nH]nn1)NC(=O)N,5.28083,1.01304,0.88198,4.8142,61.63,-0.2527,-0.0261,0.2266,1220.8377,0.091708,-482.261189,-482.253494,-482.25255,-482.294473,27.544,-1254.270009272,-1260.993768207,-1268.104700195,-1164.165364453
gdb_99,C1C(CO1)O,10.85394,4.52867,3.62328,2.4158,38.58,-0.2465,0.0604,0.3069,374.4087,0.091005,-268.248371,-268.243234,-268.24229,-268.276572,17.344,-989.744217831,-996.296666809,-1002.224116823,-921.180074455
gdb_3046,O=CCCC1CO1,11.1664,1.04416,1.02089,2.7579,58.69,-0.2522,-0.0231,0.2291,1095.2583,0.12322,-345.638912,-345.631336,-345.630392,-345.671797,25.526,-1426.77348839,-1435.350908911,-1443.649087927,-1329.523398588
gdb_28956,c1cn(c(n1)O)CC=O,3.31779,1.12317,0.89491,0.9214,67.58,-0.2146,-0.0426,0.172,1232.2674,0.112504,-453.985965,-453.977687,-453.976743,-454.020266,29.429,-1539.647924783,-1547.784833986,-1556.081757984,-1437.786898849
gdb_86877,OC1CC(OC1=O)C=O,3.0235,1.23649,0.98859,1.4066,61.25,-0.2772,-0.0552,0.222,1150.1935,0.111317,-494.944137,-494.935892,-494.934947,-494.977829,29.48,-1537.5997354071,-1545.7573524071,-1554.0536488961,-1435.460722986
gdb_22430,ON=C1CC2CC(C2)C1,3.52228,1.227,1.07335,0.8243,81.36,-0.2365,0.0117,0.2481,1173.5884,0.172876,-403.115199,-403.107375,-403.106431,-403.14831,31.394,-1905.338207168,-1918.2040241951,-1929.465928218,-1769.867171685
gdb_133335,NC1=C(F)ON=CC1=N,2.37374,1.8842,1.05152,1.389,68.58,-0.2112,-0.059,0.1523,1018.9743,0.08929,-493.99878,-493.991352,-493.990408,-494.030595,28.285,-1302.525451372,-1309.418010228,-1316.528942216,-1212.254516668
gdb_115147,CC1C(CO)COC1=O,2.55054,1.29969,1.00764,3.9536,70.75,-0.2613,0.0159,0.2773,1211.5685,0.159432,-460.207846,-460.19882,-460.197876,-460.241734,33.182,-1839.0701192231,-1850.292490179,-1860.9613981971,-1710.568198694
gdb_92658,CN1CC2OCOCC12,3.00745,1.48103,1.14299,2.3241,75.8,-0.2148,0.0859,0.3006,1118.5685,0.172406,-440.254372,-440.246421,-440.245477,-440.286772,30.716,-1855.994664462,-1868.780160337,-1880.04206436,-1719.821446408
gdb_15562,OC1CC=CC1C=O,3.41711,1.8626,1.42697,2.7627,65.75,-0.2469,-0.0191,0.2278,882.6053,0.130136,-383.754903,-383.74738,-383.746436,-383.78705,27.808,-1595.7108338611,-1605.210692612,-1614.101240124,-1488.8705240121
gdb_44920,N=C1OC2CC1OC2=N,3.27222,1.51458,1.51365,2.5683,67.91,-0.2711,-0.0008,0.2703,925.0103,0.115689,-453.965562,-453.959105,-453.958161,-453.996421,25.918,-1526.844858656,-1536.1244617481,-1544.421385746,-1422.823946744
gdb_67168,CC12C3CN1C(=O)NC23,2.99191,1.58465,1.55304,4.8026,71.55,-0.2276,0.0271,0.2547,947.4761,0.137464,-417.997209,-417.989845,-417.988901,-418.028706,29.129,-1683.036868828,-1693.5250542541,-1703.007970262,-1566.301369558
gdb_102345,COC(CO)(C#C)C#C,1.79375,1.47384,1.22961,1.961,76.37,-0.2656,0.0043,0.2699,1158.5815,0.130814,-421.727176,-421.716756,-421.715812,-421.762204,37.501,-1674.46384087,-1683.034986301,-1692.5179023091,-1560.3042660451
gdb_131542,OC1CNC2=C1N=NO2,2.12616,1.7523,1.05802,3.6048,70.93,-0.2372,-0.0647,0.1725,1071.1296,0.10151,-470.013843,-470.005728,-470.004784,-470.047025,29.205,-1408.537449341,-1415.887462258,-1423.591390251,-1312.351614803
gdb_20949,CCOc1ccn[nH]1,7.28676,1.16316,1.0159,3.3964,67.6,-0.2106,0.0423,0.2529,1135.2702,0.131745,-379.932789,-379.925053,-379.924109,-379.965564,27.721,-1546.4607899961,-1555.826361821,-1564.716909333,-1439.654365633
gdb_132074,FC1=C(F)C(=N)NC=N1,2.40107,1.86328,1.04913,5.0363,62.7,-0.224,-0.0457,0.1783,998.6537,0.078126,-518.082453,-518.075536,-518.074592,-518.113996,26.021,-1258.471182027,-1264.7958452381,-1271.3137812211,-1174.8022695121
gdb_72597,CC12COC1(C)C(=O)O2,2.204,1.70534,1.4808,4.4351,68.18,-0.2551,-0.0054,0.2497,1000.1275,0.133883,-458.975232,-458.966681,-458.965736,-459.008112,31.667,-1693.4453606111,-1703.1886928541,-1712.670981353,-1577.6818727821
gdb_54871,NC(=O)C1N=CN2CC12,3.24005,1.47278,1.17317,2.161,68.79,-0.2394,-0.0136,0.2258,1029.4786,0.126166,-434.07983,-434.072105,-434.07116,-434.112857,29.052,-1586.278118573,-1595.650592997,-1604.539885491,-1476.88008204
gdb_95012,OC1COC2C3NC2C13,3.02173,1.69343,1.38421,1.1963,70.35,-0.2383,0.0659,0.3042,957.9625,0.150439,-439.007943,-439.001013,-439.000069,-439.039144,28.277,-1701.7008690151,-1713.349946091,-1723.425858104,-1578.146229442
gdb_125759,CC1=NOC(C[NH3+])=C1[O-],2.90613,0.94287,0.71774,1.57,77.8,-0.2515,-0.0952,0.1563,1567.2332,0.130323,-455.126199,-455.114865,-455.113921,-455.164169,37.695,-1627.303401975,-1635.299749162,-1644.78266517,-1514.37374479
gdb_111316,COC1C2CC2C1(C)C,2.07123,1.57226,1.219,1.0139,85.62,-0.2386,0.0802,0.3188,1187.8884,0.20404,-388.258404,-388.248597,-388.247653,-388.292466,37.434,-2143.462184943,-2157.7499373641,-2170.790829402,-1988.8395747801
gdb_67476,OC12C3CCCC1OC23,2.52897,1.68568,1.55924,0.8358,73.77,-0.2192,0.0699,0.2891,973.211,0.161348,-422.994418,-422.98713,-422.986186,-423.025643,30.069,-1841.8179811341,-1854.131590241,-1864.800498259,-1711.90102781
gdb_7321,CC(=O)C(=O)CCO,4.67694,1.03243,0.85905,1.4665,61.97,-0.2418,-0.0835,0.1583,1288.3172,0.126386,-420.90364,-420.894011,-420.893067,-420.939475,31.995,-1552.3687872311,-1560.546484519,-1569.437032031,-1447.5867069021
gdb_87066,OC1CC1(C#C)C1CO1,2.47849,1.35136,1.08577,1.2705,74.94,-0.2443,0.0405,0.2848,1155.7168,0.132824,-421.743401,-421.734213,-421.733269,-421.777509,33.879,-1684.6451743951,-1693.9894109141,-1703.472326922,-1569.9082912901
gdb_130084,c1nnc2n1nc(o2)N,5.6828,1.39318,1.11976,6.5213,61.74,-0.2499,-0.0021,0.2478,972.6039,0.080636,-464.974906,-464.968533,-464.967589,-465.005554,24.463,-1223.571641483,-1230.237042081,-1236.754978064,-1138.806470745
gdb_55500,CC(=O)C(=O)NC(=N)C,3.44039,0.98446,0.77272,2.6643,72.93,-0.2501,-0.0833,0.1669,1444.7755,0.133738,-455.210207,-455.200266,-455.199322,-455.246073,34.249,-1680.019178047,-1688.889645271,-1698.372561279,-1565.769241926
gdb_2485,OC1CC2CC1O2,4.97197,2.70748,2.50032,2.0761,55.65,-0.2442,0.0826,0.3268,603.0496,0.1273,-345.629039,-345.623516,-345.622572,-345.658078,22.389,-1420.578092033,-1430.443788531,-1438.741967547,-1320.914602617
gdb_7064,C#CCC(CC#C)O,6.60234,0.91678,0.85629,1.7616,73.0,-0.2549,0.0312,0.2862,1304.0142,0.126286,-346.530785,-346.521389,-346.520445,-346.565072,33.611,-1591.750624562,-1600.075786465,-1608.966333977,-1486.509207645
gdb_88084,CC1OC11CCN2CC12,3.44545,1.24111,1.14535,2.6232,78.6,-0.234,0.0804,0.3143,1163.1252,0.17162,-403.11708,-403.108981,-403.108037,-403.149535,31.879,-1906.5185515971,-1919.2118036491,-1930.473707672,-1770.6358702101
gdb_30642,CC(CO)C1=CC=CO1,3.80798,0.93027,0.91383,1.1735,78.26,-0.2148,0.0214,0.2362,1360.5982,0.159069,-423.054173,-423.04504,-423.044096,-423.088636,33.38,-1879.3147814291,-1890.470636431,-1901.139544449,-1751.429702247
gdb_16280,CC1CC2NC12C#N,3.30512,1.79724,1.44775,3.4272,70.64,-0.252,0.0094,0.2614,903.4719,0.131345,-342.759586,-342.752196,-342.751252,-342.791088,27.871,-1574.450201432,-1584.0335188801,-1592.924066392,-1467.1009817841
gdb_11826,CC1C(O)CC11CO1,3.11649,1.83196,1.4554,1.9972,67.75,-0.2549,0.0647,0.3196,920.7716,0.152375,-384.905424,-384.897267,-384.896323,-384.937763,30.78,-1689.821496136,-1700.700619669,-1710.777159191,-1569.730706243
gdb_101674,CCC(C)CC(O)CC,2.87159,0.69771,0.6483,1.3006,93.2,-0.2615,0.0715,0.333,1954.3558,0.249306,-390.708611,-390.69641,-390.695466,-390.74697,44.114,-2425.2858894781,-2441.6255963291,-2457.038472387,-2246.617761944
gdb_101657,CCC(C)CC(O)C=O,3.19724,0.72912,0.67896,2.1789,84.02,-0.2719,-0.0356,0.2363,1766.0069,0.202582,-425.445948,-425.434868,-425.433924,-425.483138,39.647,-2124.4718800761,-2137.9601860311,-2151.001078069,-1971.5560943931
gdb_125087,Cc1cn[nH]c1OC=O,3.19332,1.18473,0.90377,1.4083,68.96,-0.247,-0.0191,0.2279,1222.1888,0.112548,-453.98296,-453.974435,-453.973491,-454.017341,29.484,-1537.762260238,-1545.7441747181,-1554.041098716,-1435.951435024
gdb_5175,c1c(ocn1)NC=O,5.5239,1.44104,1.34352,3.6551,57.03,-0.253,-0.0111,0.2419,884.7173,0.085155,-414.703548,-414.6968,-414.695856,-414.736104,23.204,-1266.619386392,-1273.050098624,-1279.568662116,-1186.16143743
gdb_77600,CC12NC=NC1(C)C2O,2.2823,1.72884,1.37495,1.5741,75.96,-0.2118,0.0284,0.2401,1032.0526,0.158489,-419.204897,-419.195815,-419.194871,-419.23789,34.743,-1813.020338106,-1824.207568558,-1834.876476576,-1683.852630528
gdb_33609,N#CC12C3C1C1CC3N21,5.08488,1.32549,1.31788,5.2629,74.24,-0.2521,-0.0014,0.2507,966.1917,0.115017,-379.592935,-379.586721,-379.585777,-379.623515,25.081,-1566.369768039,-1575.8031108361,-1584.100034834,-1462.68582846
gdb_57609,CC(C)(CC#N)N1CC1,3.40319,1.00005,0.95162,4.0285,83.07,-0.2434,0.0346,0.278,1328.3469,0.180623,-383.260441,-383.250488,-383.249544,-383.295288,37.057,-1984.207930851,-1996.6263339611,-2008.481233989,-1843.0886868591
gdb_27969,c1cc(nc(c1)O)C=O,3.628,1.21027,0.90752,2.5192,74.59,-0.2495,-0.0737,0.1759,1181.3222,0.102622,-436.770724,-436.763561,-436.762617,-436.80253,27.067,-1553.529051372,-1561.477707875,-1569.181635868,-1457.095978288
gdb_63061,CC1(O)C2CC3CC2C13,3.11682,1.63487,1.40064,1.2557,81.38,-0.2501,0.0762,0.3264,1012.2997,0.18417,-387.057857,-387.050286,-387.049342,-387.089169,32.03,-2017.9597574341,-2031.8735144911,-2043.728414519,-1874.982459293
gdb_15413,OCCC1CC1C=O,4.39197,0.9065,0.80081,4.443,70.27,-0.2452,-0.0169,0.2283,1393.0755,0.152184,-384.931117,-384.922173,-384.921229,-384.965461,31.462,-1705.944084873,-1716.3293588231,-1726.405898345,-1587.1114505251
gdb_7349,CCOC(=N)C(C)C,3.94138,1.11392,0.94555,1.2476,76.61,-0.2565,0.0364,0.2929,1324.5158,0.186987,-366.287279,-366.277329,-366.276385,-366.322431,35.508,-1916.8253869221,-1929.24504505,-1941.100572587,-1778.391253941
gdb_54593,NC(=O)C12CCC1CO2,2.71294,1.58167,1.20273,2.6482,71.62,-0.2352,0.0175,0.2527,1059.7781,0.148253,-439.090125,-439.081827,-439.080883,-439.123356,31.462,-1753.270813653,-1764.061458417,-1774.13737043,-1630.9900173501
gdb_115203,CCC1CCC(=N)OC1,3.87175,0.94774,0.80277,3.4062,84.36,-0.2527,0.0238,0.2765,1478.3331,0.195745,-404.379648,-404.370471,-404.369527,-404.413879,34.604,-2070.939714795,-2084.7336176331,-2097.181513666,-1922.8005276201
gdb_15458,C1CC(=O)C(=C1)C#N,3.69556,1.80211,1.22964,6.3256,67.63,-0.2645,-0.0793,0.1853,913.2859,0.09636,-361.517562,-361.510642,-361.509698,-361.549155,24.808,-1435.1915216251,-1442.4041100711,-1449.515669568,-1348.007931201
gdb_115927,COC1CCC2CN2C1,3.53883,1.10678,0.93608,1.9928,82.2,-0.2161,0.0803,0.2964,1322.3939,0.195773,-404.318062,-404.309326,-404.308381,-404.351654,33.499,-2032.2939455211,-2046.364579828,-2058.811848352,-1883.753780095
gdb_132256,C#Cc1ccnc(n1)F,3.62445,1.2565,0.93304,3.6946,72.72,-0.2738,-0.0753,0.1985,1123.2978,0.077886,-439.658733,-439.651817,-439.650873,-439.690357,25.857,-1374.76554247,-1381.092088208,-1387.610024191,-1291.624365024
gdb_128787,COCc1cncnn1,5.11117,0.9481,0.80788,3.0693,73.67,-0.2357,-0.0701,0.1656,1373.1315,0.124715,-434.059192,-434.050926,-434.049982,-434.093574,28.646,-1573.327587831,-1582.3605798861,-1591.250499889,-1464.7798259931
gdb_11366,COC1=NCC(=N)N1,6.33628,1.34829,1.12737,3.2916,64.9,-0.2265,0.0159,0.2424,1019.0085,0.119977,-396.007948,-396.000219,-395.999275,-396.040341,27.501,-1445.019567583,-1453.5003517181,-1461.797903225,-1344.350808749
gdb_131933,c1c(coc1N)N(=O)=O,4.72693,1.06949,0.87297,5.5449,66.34,-0.2191,-0.0736,0.1455,1208.5479,0.089436,-489.825267,-489.81766,-489.816716,-489.857778,27.779,-1302.475250652,-1309.255485397,-1316.366417385,-1212.605921708
gdb_94255,OC1CCC1(C=O)C#C,2.1662,1.44102,1.31177,2.5963,75.4,-0.2514,-0.045,0.2064,1083.2437,0.133732,-421.7886,-421.779717,-421.778773,-421.821995,33.385,-1713.007953686,-1722.54358045,-1732.026496458,-1597.8236566641
gdb_100632,CC(CO)C(C)(C)C#C,2.40753,1.07535,0.94049,1.7613,87.49,-0.2584,0.0588,0.3172,1392.3805,0.201637,-388.256642,-388.24514,-388.244196,-388.29289,42.612,-2142.356514085,-2155.580638751,-2168.621530789,-1989.105638596
gdb_121666,OCCNC(=O)C1CO1,2.71463,0.96652,0.76943,2.2665,70.3,-0.2456,0.0187,0.2643,1474.0078,0.14672,-476.222223,-476.212655,-476.21171,-476.258093,33.464,-1699.487644772,-1709.480725597,-1719.556010101,-1578.606821048
gdb_60576,CC1OC1C(O)C1CC1,2.74771,1.05215,0.9023,1.1845,78.97,-0.2529,0.0672,0.32,1393.0263,0.180187,-424.18829,-424.178205,-424.17726,-424.224212,36.459,-1963.1317860681,-1975.4673579901,-1987.321630509,-1822.791280745
gdb_61065,CN(C=O)C1CCC=C1,3.24951,1.0518,0.93077,4.1562,82.72,-0.2317,0.0069,0.2386,1327.5641,0.171578,-403.183549,-403.17446,-403.173516,-403.218326,32.914,-1948.2284473181,-1960.30046546,-1971.562369483,-1813.802841829
gdb_114900,COC1CC2OCOC12,2.90627,1.51311,1.23408,1.548,70.56,-0.2377,0.0626,0.3004,1064.0275,0.160008,-460.135573,-460.127531,-460.126587,-460.168418,30.306,-1793.7181612661,-1805.558001078,-1816.226909096,-1664.56174885
gdb_131815,c1c(non1)CCCO,5.65337,0.64966,0.62111,4.5185,70.43,-0.2773,-0.0415,0.2358,1736.603,0.135496,-455.100944,-455.092095,-455.091151,-455.136283,30.684,-1611.4556621801,-1621.011369232,-1630.4942852401,-1496.875028816
gdb_111453,CC1=CC2CN2C1CO,2.16535,1.67495,1.04996,2.469,80.37,-0.2213,0.011,0.2323,1173.3757,0.171421,-403.126814,-403.118177,-403.117233,-403.159923,33.281,-1912.6267242031,-1924.9823764131,-1936.244280436,-1777.1544337021
gdb_99538,CCC(C#C)C(O)C#C,2.15137,1.17312,0.89603,1.6837,83.52,-0.2574,0.026,0.2834,1364.7694,0.154953,-385.817784,-385.807095,-385.806151,-385.853462,38.828,-1867.6544091911,-1877.8344876981,-1888.503395716,-1740.7877771161
gdb_43894,N=C1OC2(COC12)C#C,2.92376,1.49761,1.15344,3.0603,70.72,-0.2651,-0.0095,0.2556,1035.8103,0.099675,-436.609968,-436.60243,-436.601486,-436.642099,28.548,-1452.653214568,-1460.3665551961,-1468.070483189,-1356.424081909
gdb_57921,CC(C)C(=N)NC(=O)N,3.32392,0.90129,0.77794,5.4093,78.11,-0.2438,0.0088,0.2526,1520.8736,0.170356,-436.525902,-436.515456,-436.514512,-436.561885,37.83,-1865.507073393,-1876.726306804,-1887.9882108271,-1731.2220299201
gdb_5278,CC(=O)c1ncco1,4.9869,1.67654,1.26445,2.6247,62.83,-0.2605,-0.066,0.1945,898.278,0.095573,-398.650504,-398.643459,-398.642515,-398.682446,24.619,-1381.93797034,-1389.071492652,-1396.183052149,-1294.717356885
gdb_11462,CC1COC(CO)C1,4.03656,1.28768,1.18594,2.6147,70.62,-0.2518,0.0794,0.3312,1100.7866,0.177969,-386.14844,-386.140033,-386.139089,-386.181937,31.286,-1841.9736033661,-1854.472955137,-1865.735486669,-1709.238507123
gdb_122134,CCC(CO)OCCO,1.89565,1.03654,0.7664,1.6119,78.94,-0.2566,0.0619,0.3186,1584.158,0.203475,-462.550427,-462.539198,-462.538253,-462.588139,39.71,-2053.3575401241,-2066.751719729,-2079.7919842581,-1900.5132904671
gdb_79487,CN1C2C3NC2C13C#N,2.33567,1.94684,1.26052,5.1109,74.23,-0.2398,-0.0004,0.2394,993.2133,0.124633,-396.813036,-396.805604,-396.804659,-396.844832,28.688,-1555.53833519,-1565.0952972601,-1573.984589754,-1445.62385875
gdb_55381,CC(=O)N1CCN=C1N,2.64307,1.55453,0.99965,2.6465,75.97,-0.2131,0.0,0.2131,1162.6721,0.14882,-435.330143,-435.321241,-435.320297,-435.364062,32.565,-1743.0091589761,-1753.420160795,-1763.496072808,-1620.799898699
gdb_129883,c1c(nnn1CCO)N,5.35718,0.78394,0.729,2.6516,72.25,-0.2096,0.0037,0.2133,1525.9997,0.137162,-451.312829,-451.303866,-451.302922,-451.347511,32.065,-1583.540296806,-1593.0238403231,-1602.506756331,-1468.187199863
gdb_29123,Cc1cc(c[nH]c1=O)O,3.03222,1.36327,0.94587,4.0578,77.02,-0.1968,-0.0324,0.1644,1178.5043,0.125093,-437.960432,-437.952229,-437.951285,-437.99297,31.227,-1672.2299088301,-1681.303061461,-1690.192981464,-1562.885210562
gdb_28756,OC1=NC=C(N1)OC=N,6.41875,0.84572,0.76568,2.0941,67.64,-0.2081,0.0058,0.2139,1390.7542,0.101816,-470.031867,-470.023862,-470.022918,-470.06519,29.033,-1419.847671557,-1427.266710464,-1434.970638457,-1323.750315788
gdb_109329,CCC1=CCCC1C=O,1.78578,1.55676,0.98115,2.6156,85.76,-0.2309,-0.0253,0.2056,1298.0088,0.181891,-387.12364,-387.114038,-387.113094,-387.159352,34.488,-2059.2391819811,-2071.8784682591,-2083.733368287,-1919.0229234401
gdb_47018,C1CN2C1=CC(=O)CC2,3.63948,1.33051,1.01379,5.2683,82.48,-0.2122,-0.0228,0.1894,1151.9508,0.150087,-401.974116,-401.966634,-401.96569,-402.00608,29.109,-1817.149974835,-1828.453294452,-1838.529206465,-1694.3301483011
gdb_52079,C1CC1(C=O)OCC=O,2.81445,0.97845,0.79916,4.3935,71.14,-0.2526,-0.0327,0.2199,1412.2177,0.13165,-458.950481,-458.941029,-458.940084,-458.986155,32.847,-1677.9138853521,-1687.0918319861,-1696.574120485,-1563.903657669
gdb_117927,OCCC(O)C(=O)C=O,2.33818,0.96889,0.75075,1.6832,67.58,-0.2623,-0.112,0.1503,1475.9376,0.132135,-496.103691,-496.093477,-496.092533,-496.139941,34.941,-1637.3786864791,-1646.077843746,-1655.560759754,-1523.4738803081
gdb_52120,O=CNCC12CN1CC2,3.85341,0.94789,0.89443,2.7972,76.9,-0.2401,0.03,0.2701,1350.0008,0.160274,-419.187311,-419.178691,-419.177747,-419.22187,31.704,-1801.9849648321,-1813.4621044421,-1824.13101246,-1673.799936348
gdb_20808,CCc1cc(n[nH]1)C,5.57682,1.20609,1.08396,2.3722,75.27,-0.2273,0.031,0.2583,1152.7472,0.15486,-344.025059,-344.01661,-344.015665,-344.058738,30.279,-1740.694278275,-1751.3901691801,-1761.466081193,-1621.3401839481
gdb_18682,O=C1COCC2CC12,3.05757,2.33581,1.5102,3.3447,64.48,-0.231,-0.0179,0.2131,831.2502,0.132049,-383.742942,-383.736231,-383.735287,-383.773957,25.809,-1588.2051987121,-1598.214594771,-1607.105142283,-1480.654548675
gdb_32005,CCC1=CC=CC(=N)O1,2.78866,1.33016,0.9551,3.5549,85.75,-0.2073,-0.0416,0.1658,1246.2545,0.148541,-401.996121,-401.987776,-401.986832,-402.029502,31.44,-1830.9583103801,-1841.7200897301,-1851.796001743,-1709.0276640991
gdb_111133,OCC1C2OC1C1NC21,3.54156,1.28003,1.18199,0.9841,70.54,-0.2342,0.0762,0.3104,1089.2995,0.149103,-438.999818,-438.992396,-438.991452,-439.031807,29.482,-1696.6023583901,-1707.942701038,-1718.018613051,-1573.542195909
gdb_74669,CC1=CC2C3N2CC=C13,3.4088,1.67025,1.32792,1.8435,83.46,-0.1959,-0.0272,0.1687,992.1466,0.148385,-364.728103,-364.720857,-364.719913,-364.75938,29.288,-1799.450455981,-1810.9024952311,-1820.978407244,-1676.4555544361
gdb_83344,OC1C2CCC1(O)C2O,2.11868,1.64998,1.53386,2.6881,69.76,-0.2355,0.0573,0.2928,1006.1857,0.159534,-460.144626,-460.136129,-460.135185,-460.176904,33.804,-1799.3990002431,-1810.95332346,-1821.622231478,-1669.886790224
gdb_6810,CC1(C)CCC1C#N,2.89644,1.7094,1.42895,4.1302,75.53,-0.2977,0.0279,0.3256,973.6661,0.16503,-327.946306,-327.937803,-327.936859,-327.978863,31.999,-1839.880233342,-1851.431419014,-1862.100954541,-1713.44469995
gdb_78343,OC1C2C1C1(CC1)C2=O,2.8472,1.36156,1.05154,2.2733,74.76,-0.2372,-0.0112,0.2261,1142.427,0.134947,-421.792702,-421.784637,-421.783693,-421.825194,31.092,-1715.5819956041,-1725.63092473,-1735.113840738,-1599.8310579551
gdb_129736,NC1=C(O)ON=NC1=N,2.46515,1.54289,0.9495,1.4315,84.35,-0.171,-0.0926,0.0784,1120.0818,0.085673,-486.037965,-486.028696,-486.027752,-486.071978,33.169,-1275.070050095,-1280.806737373,-1287.9176693611,-1185.783049503
gdb_5966,CCCC(C)(O)C#C,3.33137,1.15452,1.05028,1.0975,77.36,-0.2623,0.0384,0.3007,1239.0477,0.173208,-348.977709,-348.967586,-348.966641,-349.012196,37.155,-1871.5142170501,-1882.9373908861,-1894.199294909,-1739.6563783891
gdb_19799,OC1C2OC2C2OC12,3.15118,2.75745,1.93115,3.2556,54.92,-0.2545,0.0423,0.2968,701.0756,0.107836,-419.625517,-419.619413,-419.618468,-419.655592,24.045,-1378.1867215381,-1386.799282563,-1394.503210556,-1283.161151141
gdb_82711,CC1C2NC3C2N1C3=O,2.35902,2.17324,1.61775,4.4807,71.17,-0.2313,-0.0142,0.2171,891.3204,0.137381,-417.952512,-417.945391,-417.944447,-417.983845,28.255,-1654.9890990551,-1665.629769168,-1675.112685176,-1538.150688309
gdb_12083,OCC1(O)CN2CC12,3.966,1.60501,1.47624,3.7613,63.52,-0.2268,0.0535,0.2803,902.0448,0.141843,-400.936423,-400.92873,-400.927786,-400.968119,29.616,-1560.6694762831,-1570.950583739,-1580.434127256,-1446.55257207
gdb_60816,CC(C(O)C=O)C1CO1,2.83892,1.05017,0.85285,3.8677,72.9,-0.2637,-0.0411,0.2226,1365.3151,0.155842,-460.141681,-460.131843,-460.130898,-460.177303,35.016,-1797.5509862381,-1808.2638198861,-1818.9321003951,-1670.137166315
gdb_126454,CCC1=NOC(=N)N=C1,4.76355,1.05204,0.87093,4.3955,76.96,-0.2538,-0.0931,0.1607,1297.8868,0.123722,-434.044844,-434.036541,-434.035597,-434.07908,30.043,-1564.3240886991,-1573.333862921,-1582.223782924,-1455.684710547
gdb_61605,CC(CC1OC1C)C#C,3.44813,0.812,0.72569,1.5977,85.49,-0.2591,0.0565,0.3156,1618.0319,0.179269,-387.044907,-387.034489,-387.033545,-387.080867,37.942,-2009.8335158841,-2021.9607548181,-2033.815654846,-1869.7728795751
gdb_82547,CC1C2CC3(CC3)OC12,3.37896,1.27166,1.22852,1.2938,82.15,-0.2205,0.0811,0.3016,1144.5982,0.182928,-387.065838,-387.057573,-387.056629,-387.098761,32.87,-2022.967906763,-2036.4461725741,-2048.301072602,-1881.0015256211
gdb_78165,CC1C2C(O)CC(=O)N12,2.20165,1.78208,1.38476,3.916,71.37,-0.242,-0.0039,0.2381,1006.8937,0.147559,-439.089037,-439.080641,-439.079697,-439.122163,31.814,-1752.5880838611,-1763.3172327431,-1773.3931447561,-1630.241399113
gdb_19638,N#CC12C3C4C3N1C24,6.25785,1.77022,1.69841,4.9509,62.33,-0.2462,-0.0099,0.2363,743.5038,0.084475,-340.265514,-340.259869,-340.258925,-340.295198,21.909,-1265.100814612,-1272.224924289,-1278.743487781,-1183.352707146
gdb_57676,CC(C)(CC=O)CC=O,3.82507,0.80432,0.7908,1.2771,79.86,-0.2491,-0.0427,0.2064,1502.5098,0.177863,-424.248187,-424.237305,-424.236361,-424.285734,38.071,-2000.717692641,-2012.5531398901,-2024.408039918,-1861.396889443
gdb_115148,CC1C(CO)OCC1=O,2.51069,1.32654,1.02105,1.1617,70.85,-0.2521,-0.0311,0.221,1200.2207,0.158492,-460.181504,-460.172476,-460.171532,-460.215479,33.417,-1822.5402771451,-1833.7613930831,-1844.4303011011,-1694.0929498991
gdb_114196,OCC1NC2(CC2)C1=O,2.89928,1.17142,0.94959,3.0155,74.37,-0.2437,-0.0296,0.2141,1258.5608,0.147121,-439.05745,-439.0487,-439.047756,-439.091449,32.424,-1732.7669570781,-1743.2739677741,-1753.349879787,-1610.9680876871
gdb_63349,CC1(O)CC(=O)OC1=N,2.60553,1.48512,1.18129,1.6471,66.06,-0.2801,-0.0217,0.2583,1060.1283,0.123258,-475.082786,-475.074405,-475.073461,-475.115899,31.538,-1612.3322922531,-1621.2931207731,-1630.1830407761,-1503.0923879881
gdb_59613,CC(C)C1OCC(=O)O1,3.03447,1.14527,1.0294,2.8862,71.87,-0.2726,0.004,0.2765,1245.8812,0.158202,-460.214515,-460.205422,-460.204478,-460.248751,33.044,-1843.2549767441,-1854.435304597,-1865.104212615,-1714.9714293471
gdb_116346,OCC1OCCC2CC12,2.92535,1.30111,1.00415,2.6272,77.87,-0.2509,0.0761,0.327,1224.0301,0.184776,-424.216902,-424.2086,-424.207656,-424.249762,32.677,-1981.0860735761,-1994.540494045,-2006.395394073,-1838.824135695
gdb_84080,CC1N=C(C)N(C)C1=O,2.30109,1.66017,1.03474,2.9927,78.21,-0.2376,-0.0062,0.2313,1183.5748,0.158751,-419.277968,-419.268502,-419.267557,-419.3121,34.043,-1858.873048245,-1869.819315241,-1880.48759575,-1730.420073418
gdb_46004,C1CN1C2=CC(=O)OC2,4.65833,1.02619,0.87712,6.3061,75.27,-0.2424,-0.0262,0.2161,1271.0308,0.12528,-437.904479,-437.896862,-437.895917,-437.937123,28.247,-1637.1188977531,-1646.559770658,-1655.449063152,-1527.840715439
gdb_105634,CCC1(OCC1C)C#C,1.98154,1.38271,1.19608,1.8775,84.65,-0.2486,0.0264,0.275,1229.1518,0.17962,-387.045463,-387.03529,-387.034346,-387.080558,37.522,-2010.182410888,-2022.463389527,-2034.318289555,-1869.578979294
gdb_46476,C1CC12C(=O)C(=O)CN2,2.89969,1.53492,1.11562,3.8672,70.48,-0.2178,-0.0895,0.1283,1063.9288,0.124354,-437.892182,-437.884287,-437.883343,-437.924935,29.672,-1629.40241958,-1638.668844983,-1647.558764986,-1520.1926357471
gdb_86642,CC1CN(C=N)C(=N)O1,2.62719,1.37489,0.93543,2.3757,77.57,-0.2321,0.0072,0.2393,1242.0511,0.149181,-435.305116,-435.296491,-435.295547,-435.338816,31.639,-1727.304491233,-1737.889313045,-1747.965225058,-1604.957806485
gdb_756,c1cn[nH]c1N,9.26884,3.6096,2.61073,3.385,47.71,-0.206,0.038,0.244,473.2325,0.087866,-281.48553,-281.480242,-281.479298,-281.513921,19.271,-1061.912145394,-1068.369840513,-1074.296663018,-990.613317796
gdb_112069,OCC1N=CNC1C#C,2.23749,1.50758,1.00948,3.7706,74.64,-0.2348,0.0065,0.2413,1164.8482,0.136651,-417.973519,-417.964938,-417.963994,-418.007077,32.017,-1668.171180618,-1677.8956875911,-1687.378603599,-1552.728977397
gdb_51734,O=CCC1OCC11CO1,3.47355,0.95289,0.81419,3.3345,69.59,-0.2509,-0.0279,0.223,1374.3846,0.133377,-458.920126,-458.91137,-458.910426,-458.954976,30.78,-1658.8658496571,-1668.480542555,-1677.963458563,-1544.338554558
gdb_58932,CC(C)C12CC3CC1C23,3.24544,1.242,1.14835,0.2897,88.85,-0.2386,0.0876,0.3262,1217.8123,0.206173,-351.114929,-351.106232,-351.105288,-351.148045,34.7,-2190.1061839311,-2205.0910988511,-2218.131990889,-2035.1459739261
gdb_51521,O=CCC1CC(C1)C#C,4.80532,0.74373,0.6876,2.4596,83.38,-0.2518,-0.0257,0.2261,1610.5339,0.156997,-385.855161,-385.845719,-385.844775,-385.890733,34.091,-1891.1088130841,-1902.0713953141,-1912.740303332,-1764.175665055
gdb_111047,OCC1C2CC1(N2)C=O,2.19029,1.69078,1.14061,2.6451,73.12,-0.2464,-0.0553,0.1911,1090.1672,0.148174,-439.011594,-439.003526,-439.002582,-439.044303,30.8,-1703.9919043741,-1714.9268762081,-1725.002788221,-1581.3835483731
gdb_99634,CCC(C#C)C1CN1C,2.29122,1.14648,0.8688,1.3069,88.62,-0.2248,0.049,0.2737,1435.2797,0.19159,-367.14856,-367.138064,-367.13712,-367.184163,38.563,-2062.605767766,-2075.5726137421,-2088.020509775,-1915.5835466111
gdb_2406,OC1C2CC1C2=O,6.40173,2.17479,2.04446,2.8713,54.0,-0.2409,0.0032,0.2441,643.087,0.102194,-344.409533,-344.403693,-344.402749,-344.438937,22.467,-1283.1787213931,-1291.06839205,-1298.1805790559,-1197.1152345341
gdb_125550,Cc1cc2n(n1)CCO2,4.79424,1.25323,1.01513,2.3354,76.03,-0.2104,0.0377,0.2482,1158.7594,0.138519,-418.029542,-418.021862,-418.020918,-418.062025,28.437,-1703.326117325,-1713.616009907,-1723.098925915,-1587.209341929
gdb_11843,N#CC1CC2(CC2)O1,5.76538,1.26998,1.24569,4.2753,66.17,-0.255,0.0007,0.2557,990.9833,0.11852,-362.635958,-362.628711,-362.627766,-362.668031,26.821,-1509.143457275,-1517.9279557661,-1526.224879764,-1408.890109399
gdb_131506,OC1CC2=C(C1)N=NO2,4.5572,1.21651,0.99278,4.5287,67.9,-0.2499,-0.0386,0.2113,1112.2844,0.113043,-453.92173,-453.914235,-453.913291,-453.953923,28.059,-1499.3398841681,-1507.9681329181,-1516.2650569161,-1396.156069262
gdb_8190,CC1(C)C2OCC12O,2.70483,2.24465,1.62636,1.2204,67.84,-0.2228,0.0609,0.2836,869.586,0.151828,-384.893086,-384.884856,-384.883912,-384.924871,31.618,-1682.079290094,-1692.9126054701,-1702.989144992,-1561.640860215
gdb_30535,c1c(nc(o1)N=CN)O,6.97915,0.84515,0.75393,4.4816,75.51,-0.1899,-0.0213,0.1686,1407.7823,0.101326,-470.045309,-470.036901,-470.035956,-470.078824,30.151,-1428.282647535,-1435.448800315,-1443.152100799,-1332.305773494
gdb_125205,Cc1c2n(nn1)CCO2,3.27692,1.61288,1.1062,4.8958,71.59,-0.222,0.0096,0.2316,1060.2038,0.126437,-434.060436,-434.052752,-434.051807,-434.09356,27.473,-1574.1082090271,-1583.50641132,-1592.395703814,-1464.7710408671
gdb_93193,CC1COC(=O)C(=N)O1,2.95772,1.44914,1.01458,4.7155,67.44,-0.2765,-0.057,0.2195,1132.1195,0.124769,-475.064832,-475.056759,-475.055815,-475.097792,29.763,-1601.0659956671,-1610.220096959,-1619.110016962,-1491.7300825251
gdb_14598,C#CC#CCCC=O,14.35383,0.5909,0.57709,1.886,81.36,-0.2477,-0.0358,0.2118,1782.6575,0.103755,-345.359461,-345.350607,-345.349662,-345.393998,30.081,-1484.58589256,-1491.4740588531,-1499.177986846,-1392.8723146651
gdb_23079,ON=C1CC2OCC2=C1,4.87326,1.0587,0.90467,1.0703,78.42,-0.2257,-0.038,0.1878,1229.9302,0.124648,-437.809254,-437.801707,-437.800763,-437.841383,28.982,-1577.364353228,-1586.8491517631,-1595.739071766,-1467.763003779
gdb_34139,C#CC12CC3C1CCC23,2.65289,1.70041,1.34872,0.6736,86.27,-0.2501,0.0455,0.2956,1020.8954,0.160997,-348.694002,-348.6867,-348.685756,-348.725484,30.112,-1926.6559429161,-1938.962021915,-1949.630929933,-1797.4123067491
gdb_105360,OCC1(CC2OC12)C=O,2.83584,1.35894,1.14244,3.1133,68.26,-0.2592,-0.0426,0.2166,1089.1747,0.134448,-458.920434,-458.912127,-458.911183,-458.953448,31.063,-1659.0591224291,-1668.9555668681,-1678.438482876,-1543.3797208061
gdb_70716,OC12CC1COCC2=O,2.3239,1.88615,1.24659,2.6973,68.97,-0.2466,-0.0304,0.2162,1005.5937,0.136142,-458.96248,-458.954699,-458.953754,-458.994603,30.324,-1685.4433658431,-1695.669880016,-1705.152168515,-1569.2048537011
gdb_8923,COC(C)C(C)C#N,3.45643,1.32634,1.02594,3.8275,72.41,-0.269,0.037,0.306,1163.4519,0.163103,-365.077516,-365.067717,-365.066773,-365.112294,34.214,-1785.5398364691,-1796.277142968,-1806.946678495,-1660.241976894
gdb_123263,COCCCCCOC,11.26672,0.35933,0.3536,1.9719,88.87,-0.2507,0.0871,0.3378,3093.8987,0.226193,-426.608972,-426.596969,-426.596025,-426.647946,40.435,-2226.4282873781,-2241.114508014,-2255.341392062,-2061.261015979
gdb_112050,OCC1C=CCC11CC1,2.379,1.41327,1.02991,1.6611,83.24,-0.2354,0.0154,0.2508,1223.3984,0.183203,-387.080867,-387.072137,-387.071193,-387.11444,33.898,-2032.3987395241,-2045.58521365,-2057.440113678,-1890.840239232
gdb_21331,c1c(cn[nH]1)CC#N,6.32968,1.30463,1.0889,1.8108,62.67,-0.255,0.0075,0.2626,992.0596,0.098189,-357.677693,-357.670853,-357.669909,-357.709972,24.24,-1374.800055465,-1382.0622171221,-1389.173776619,-1287.686746049
gdb_19362,CCC12OC1C1CC21,4.07111,1.68682,1.48091,1.9156,70.58,-0.2258,0.0683,0.2941,924.5092,0.153006,-347.732178,-347.724775,-347.723831,-347.763797,28.94,-1717.783924685,-1729.1368175131,-1739.213357035,-1597.497351984
gdb_51994,N=COCC(=N)NC=O,3.08491,0.90706,0.77186,2.2656,69.59,-0.2596,-0.0328,0.2268,1444.3536,0.124025,-471.226271,-471.217046,-471.216102,-471.262072,31.535,-1541.495311279,-1549.925894694,-1558.815814697,-1433.58196104
gdb_43925,N=C1OC23CC(C2)CC13,3.56667,1.52845,1.33016,2.8898,77.1,-0.2606,0.0226,0.2832,991.2965,0.150462,-401.898706,-401.892132,-401.891188,-401.929441,27.782,-1769.829521145,-1781.702618934,-1791.778530947,-1646.23848605
gdb_91534,CC1CC2CC12C1CO1,2.5285,1.38607,1.15935,1.4996,82.66,-0.2435,0.0799,0.3233,1174.5245,0.182331,-387.042437,-387.033793,-387.032849,-387.075789,33.355,-2008.2835686541,-2021.5240085541,-2033.378908582,-1866.5863888731
gdb_127087,CN(C)c1cn[nH]c1O,2.64762,1.3304,1.07575,2.2672,74.46,-0.2114,0.0394,0.2508,1178.3033,0.148526,-435.265299,-435.256378,-435.255434,-435.299113,32.931,-1702.3189653801,-1712.718044528,-1722.793956541,-1580.043816658
gdb_32473,CNc1c[nH]c(=NC)o1,3.01149,1.16361,0.87019,3.8253,79.16,-0.171,0.049,0.22,1339.596,0.147282,-435.272698,-435.2631,-435.262156,-435.307731,33.999,-1706.961904471,-1716.936160026,-1727.012072039,-1585.45168922
gdb_128136,CNc1c([nH]nc1O)N,2.01831,1.78377,1.00191,1.7908,71.79,-0.1986,0.0455,0.2441,1160.5662,0.137617,-451.329953,-451.320745,-451.319801,-451.363765,33.855,-1594.285760922,-1603.615564734,-1613.098480742,-1478.386731149
gdb_123831,c1c2c(on1)COCC2,3.58534,1.52481,1.11024,2.9093,70.15,-0.2482,-0.0107,0.2375,1035.456,0.127347,-437.883376,-437.876666,-437.875722,-437.914576,26.174,-1623.8765753261,-1633.8865988941,-1642.7765188971,-1513.6922700161
gdb_3957,c1c[nH]nc1CO,7.38588,1.94221,1.59714,1.2726,55.45,-0.2399,0.025,0.2649,735.4575,0.103848,-340.646592,-340.640167,-340.639223,-340.677445,22.914,-1271.060267585,-1278.582217968,-1285.694404974,-1185.545851101
gdb_96742,CN=C(NC=O)NC=O,1.98299,1.3845,0.81951,5.1376,73.48,-0.241,-0.0397,0.2013,1329.5032,0.123162,-471.253114,-471.243595,-471.242651,-471.288582,32.332,-1558.339535366,-1566.585631135,-1575.475551138,-1450.21722463
gdb_108088,CCC12OC3CC1C23C,2.5778,1.4639,1.20582,1.7448,82.63,-0.2209,0.0891,0.31,1161.0831,0.18171,-387.03932,-387.030484,-387.02954,-387.072756,33.872,-2006.327623101,-2019.447581273,-2031.302481301,-1864.683154076
gdb_51853,O=COC1CCCC1=O,3.45778,1.09149,0.86957,5.7663,70.2,-0.2546,-0.0432,0.2115,1293.2188,0.135258,-459.016264,-459.007804,-459.00686,-459.050229,30.405,-1719.1933098991,-1728.9937454611,-1738.476661469,-1604.110669335
gdb_66822,CC12C3CC1=CC1C3N21,2.65668,2.25053,1.84062,1.8699,80.45,-0.205,-0.0299,0.1751,849.4359,0.148735,-364.705608,-364.698984,-364.698039,-364.736006,28.156,-1785.334641026,-1797.1769908741,-1807.252275378,-1661.78815907
gdb_67975,CC12CC(=O)C3C1OC23,3.19792,1.6174,1.22988,2.1485,71.81,-0.2334,-0.0227,0.2107,1002.8845,0.135666,-421.789774,-421.782588,-421.781644,-421.821136,28.936,-1713.7446492521,-1724.345158789,-1733.828074797,-1597.2846264331
gdb_112143,COC1CC(=O)C(=O)O1,2.935,1.28874,1.01417,5.1346,62.67,-0.2568,-0.0841,0.1727,1155.3924,0.111252,-494.944182,-494.935831,-494.934887,-494.978174,29.444,-1537.6279733121,-1545.7190743581,-1554.0159983561,-1435.677213591
gdb_34174,N#CC12OC3C4C1N4C23,4.0661,1.6204,1.41968,3.7925,64.51,-0.2735,-0.0198,0.2537,869.8143,0.090423,-415.51003,-415.504071,-415.503127,-415.540408,23.769,-1378.012901545,-1385.82852614,-1392.939458128,-1287.317143248
gdb_109992,CC1CC(C=O)C1CO,2.067,1.4147,1.02081,3.9741,79.16,-0.2396,-0.013,0.2266,1252.6025,0.181186,-424.221681,-424.211953,-424.211009,-424.256509,35.773,-1984.0849390871,-1996.6445317221,-2008.49943175,-1843.0579389181
gdb_60976,CC(C=O)C1OC1(C)C,2.38682,1.07729,0.90101,1.4719,79.89,-0.2486,-0.028,0.2207,1406.5201,0.17801,-424.229592,-424.218853,-424.217908,-424.266329,38.068,-1989.0491627861,-2000.974343822,-2012.8286163411,-1849.220077298
gdb_99747,CCC(C(C)O)C(N)=O,1.82364,1.39639,1.00549,2.3816,78.36,-0.2411,0.0315,0.2726,1312.3369,0.191787,-441.527246,-441.515896,-441.514952,-441.563944,40.72,-2026.8829354141,-2039.312633686,-2051.760529719,-1880.03578927
gdb_63068,CC1(C)C2CC3CN3C12,2.99274,1.39311,1.32768,1.5561,85.22,-0.22,0.0818,0.3018,1109.9097,0.195553,-367.170959,-367.16271,-367.161766,-367.203014,33.762,-2076.661341857,-2091.0382005561,-2103.486096589,-1927.4127187701
gdb_127255,Cn1cc(c(=O)cn1)N,3.25986,1.39075,0.98162,5.433,80.48,-0.1968,-0.0287,0.1681,1153.442,0.125914,-434.097305,-434.089061,-434.088117,-434.130607,30.714,-1597.243838348,-1606.290635601,-1615.180555604,-1488.01836679
gdb_125564,Cc1nnc2n1cco2,3.57149,1.71593,1.16752,6.2435,68.39,-0.2348,-0.0138,0.221,976.1042,0.103077,-432.882088,-432.875313,-432.874368,-432.913293,25.713,-1462.535853809,-1470.727356295,-1478.430656779,-1365.36545765
gdb_90920,CC1OC2C3CCC12O3,3.33608,1.47045,1.36968,0.8023,75.89,-0.244,0.0322,0.2763,1023.0242,0.159227,-422.896764,-422.889259,-422.888314,-422.92825,30.572,-1780.5392172481,-1792.7166569021,-1803.384937411,-1650.786043773
gdb_49916,N=C1C(CN1C=O)C=O,3.30368,1.11364,0.95389,3.4631,70.23,-0.2636,-0.0484,0.2152,1205.776,0.111741,-453.96855,-453.960075,-453.959131,-454.00265,29.295,-1528.719855548,-1536.733145478,-1545.030069476,-1426.732700305
gdb_133513,FC(F)(F)C(=O)C1CO1,3.14211,1.10364,1.0186,2.6747,48.85,-0.2834,-0.0713,0.2121,1123.8456,0.072034,-604.102619,-604.094403,-604.093459,-604.137084,27.95,-1210.6932742761,-1216.2028032961,-1222.7207392791,-1129.101416551
gdb_103440,COC1(C)C2OC2C1O,2.37845,1.59149,1.35579,2.393,70.61,-0.235,0.077,0.312,1050.9304,0.156799,-460.107556,-460.098516,-460.097572,-460.140739,34.329,-1776.1372416131,-1787.3508274431,-1798.0197354611,-1647.192927239
gdb_93414,NC1=CC(=O)CCC1O,2.87345,1.3172,0.93668,5.3662,78.69,-0.2142,-0.0189,0.1953,1210.256,0.148957,-439.13251,-439.124039,-439.123095,-439.165364,33.011,-1779.8677826181,-1790.549868325,-1800.625780338,-1657.350415422
gdb_43920,C1CC2(C1)C=CC(=O)N2,4.28599,1.14031,1.05069,4.4378,79.56,-0.2407,-0.0276,0.2131,1173.1137,0.149263,-401.988974,-401.981213,-401.980269,-402.021458,30.299,-1826.473503557,-1837.601748163,-1847.677660176,-1703.979981703
gdb_77269,NC1C(OC=N)C1C#N,2.22763,1.33793,1.04661,4.4505,72.2,-0.2479,-0.0009,0.247,1180.4163,0.123766,-434.045467,-434.036294,-434.03535,-434.080158,32.299,-1564.715026806,-1573.178868198,-1582.068788201,-1456.361165249
gdb_50503,O=CC1OCC(O1)C#C,3.94814,1.0143,0.93435,3.6147,67.98,-0.2502,-0.0402,0.21,1237.7885,0.11016,-457.720469,-457.711875,-457.710931,-457.755155,30.103,-1533.9219051581,-1541.8611490261,-1550.1580730241,-1432.662660355
gdb_196,c1c(ocn1)N,9.58198,3.73874,2.69846,2.9659,44.3,-0.2049,0.0202,0.2251,451.8468,0.075243,-301.373496,-301.368495,-301.36755,-301.401649,18.0,-1003.880740583,-1009.629978041,-1014.963177032,-939.170129976
gdb_113658,CCC(=O)N1CC1CO,2.90969,1.12957,0.96813,2.4369,76.92,-0.2484,0.0027,0.2511,1312.3667,0.169768,-440.290253,-440.280452,-440.279508,-440.326253,35.093,-1878.5103148911,-1890.134919116,-1901.396823139,-1744.5961292371
gdb_94349,CC1CCC11CC1C=O,2.63901,1.11428,0.97831,3.4819,85.09,-0.2421,-0.0151,0.2271,1317.9607,0.181243,-387.084271,-387.075062,-387.074118,-387.118447,34.644,-2034.5347801601,-2047.4206774751,-2059.275577503,-1893.3546677951
gdb_77282,CC1C(NC=O)C1C=O,1.89243,1.51627,1.00195,6.1233,74.47,-0.2435,-0.0181,0.2254,1218.7796,0.145986,-439.10339,-439.09387,-439.092926,-439.138609,33.599,-1761.594720538,-1771.618549304,-1781.694461317,-1640.561412127
gdb_125969,CC1CN1C1=CON=C1,3.7079,1.18035,1.01918,3.8442,74.7,-0.2163,-0.0085,0.2077,1176.5742,0.136322,-417.965211,-417.957306,-417.956362,-417.998344,29.513,-1662.9578358461,-1673.1065389031,-1682.589454911,-1547.2489413
gdb_59152,CC(C)C1C2CC(=O)C12,2.70879,1.18638,1.03582,3.2136,83.04,-0.2379,-0.0082,0.2297,1272.1579,0.181351,-387.090028,-387.080868,-387.079924,-387.124224,34.865,-2038.1473494731,-2051.0639947291,-2062.918894757,-1896.9797872881
gdb_32557,COc1cocnc1=O,2.74422,1.58863,1.01267,5.6386,66.99,-0.2452,-0.0435,0.2017,1093.0237,0.101455,-473.848949,-473.841361,-473.840416,-473.881411,27.619,-1465.9400901341,-1473.621427803,-1481.3247282871,-1369.662639282
gdb_64377,CC1(O)COCC11CN1,2.1018,1.83755,1.35833,2.9488,73.96,-0.243,0.0572,0.3002,1040.7641,0.170749,-440.259401,-440.250458,-440.249514,-440.292747,34.248,-1859.1504072231,-1871.31341417,-1882.575318193,-1723.570812683
gdb_30062,Cn1ccnc1N2CC2,3.04306,1.45297,1.07172,2.2041,80.09,-0.2085,0.0357,0.2443,1138.0519,0.149519,-398.1369,-398.128635,-398.127691,-398.171667,30.228,-1758.423290052,-1769.234642613,-1779.310554626,-1637.002181079
gdb_28943,c1cc(n(c1)CC#N)N,2.95362,1.28685,1.02284,2.8015,76.01,-0.1999,0.0148,0.2147,1155.9807,0.125952,-396.965214,-396.956785,-396.95584,-396.999492,30.836,-1651.031399792,-1659.9627353891,-1668.852027883,-1542.67440069
gdb_103831,CCC1(C)CC1C(C)C,2.45627,0.93623,0.88831,0.1004,96.82,-0.2549,0.0833,0.3382,1587.5675,0.249784,-353.563861,-353.552366,-353.551422,-353.600197,43.156,-2471.129814491,-2487.9131702051,-2503.326046263,-2291.448259922
gdb_27468,c1ccc(=O)nc(c1)O,2.39939,1.75988,1.06465,4.1509,74.73,-0.2508,-0.0824,0.1684,1056.0799,0.102834,-436.741101,-436.733973,-436.733029,-436.772969,27.16,-1534.940352265,-1542.910971583,-1550.614899576,-1438.546184739
gdb_16721,N#CC1=CC2OC2C1,6.22992,1.42704,1.26953,3.9018,65.67,-0.269,-0.0609,0.2081,903.0867,0.096755,-361.465433,-361.459151,-361.458207,-361.495936,23.705,-1402.480104964,-1410.0930441521,-1417.204603649,-1314.61252973
gdb_122149,COCCC(CO)CO,3.36216,0.62682,0.55438,2.3574,79.86,-0.247,0.06,0.307,2021.8321,0.203706,-462.540716,-462.529393,-462.528449,-462.578284,39.59,-2047.2638002251,-2060.5989939841,-2073.6398860221,-1894.329189272
gdb_7355,CN(C)C(=O)CCO,4.30678,1.0541,0.86509,2.1081,70.16,-0.2356,0.0335,0.2691,1327.2339,0.163462,-402.22168,-402.21154,-402.210596,-402.257463,34.267,-1739.328191182,-1749.850889603,-1760.52042513,-1614.40495448
gdb_58579,CC(O)C1(O)CCC=C1,2.37295,1.44615,1.25437,2.2641,79.35,-0.2477,0.0065,0.2542,1134.9103,0.181636,-424.239662,-424.230234,-424.22929,-424.273329,36.586,-1995.3681784161,-2008.116023751,-2019.970923779,-1853.612640298
gdb_28170,Cc1[nH]c2c(n1)nc[nH]2,5.31105,1.30798,1.05644,6.7607,74.61,-0.1934,0.0239,0.2173,1081.3531,0.115516,-413.035567,-413.028001,-413.027057,-413.067672,28.09,-1546.574369125,-1555.1580647361,-1563.454988734,-1443.231166933
gdb_86882,CC1CC(CC1O)C#N,3.19465,1.06759,0.90321,4.1993,79.51,-0.2822,0.0368,0.319,1322.1242,0.171816,-403.183974,-403.174821,-403.173877,-403.21824,34.268,-1948.495138643,-1960.5269962091,-1971.788900232,-1813.7488760551
gdb_126931,CCNc1c[nH]nc1N,3.28667,1.01557,0.78591,1.7833,79.68,-0.1777,0.0435,0.2212,1451.5272,0.161137,-415.399594,-415.390129,-415.389185,-415.434218,34.627,-1774.31934804,-1785.265615036,-1795.934523054,-1645.814917475
gdb_55623,NC(=O)CC(C#C)C#N,2.52936,1.05573,0.86892,4.9011,71.87,-0.267,0.0032,0.2702,1328.432,0.110497,-416.816824,-416.807149,-416.806205,-416.852417,33.919,-1570.186277777,-1577.447184416,-1585.744108414,-1469.392017143
gdb_116757,CCN=COC(C)(C)C,3.23826,0.76011,0.72056,2.9595,90.58,-0.2378,0.0356,0.2734,1761.4751,0.213409,-405.560042,-405.548586,-405.547641,-405.596874,41.779,-2183.795953427,-2197.936868742,-2211.570129276,-2023.917955389
gdb_49166,O=CC1=CC2NC1C2=O,3.07559,1.34394,1.19275,3.9534,71.47,-0.2578,-0.0785,0.1793,1035.7415,0.101229,-436.663587,-436.656462,-436.655518,-436.695572,26.688,-1486.2996196391,-1494.272121484,-1501.976049477,-1389.978870666
gdb_118407,CC#CC(CO)CCO,1.40833,1.02954,0.61906,1.7848,84.24,-0.2447,0.0591,0.3039,1815.9484,0.179122,-424.19256,-424.18071,-424.179766,-424.231844,39.801,-1965.8112494981,-1977.039268035,-1988.894168063,-1827.5804294331
gdb_47989,O=CC#CC1C2CCN12,3.9919,0.87004,0.79885,2.8705,83.11,-0.2465,-0.0665,0.18,1419.5193,0.123684,-400.67389,-400.665566,-400.664622,-400.708106,29.584,-1629.098077715,-1638.0959292661,-1646.985849269,-1521.062363221
gdb_70062,OC12CC1C=C1CCC21,3.03381,1.57337,1.26803,1.171,81.33,-0.2147,0.0144,0.2291,1038.1859,0.16027,-385.851841,-385.844396,-385.843452,-385.883204,30.905,-1889.025483204,-1901.2412009071,-1911.910108925,-1759.4511497941
gdb_61963,CC(CCC#N)OC=N,2.86101,0.7545,0.62108,5.518,79.6,-0.2737,0.0108,0.2845,1745.898,0.157469,-419.228601,-419.21834,-419.217396,-419.26523,35.362,-1827.8948114421,-1838.3422087831,-1849.0111168011,-1701.008726588
gdb_59032,CC(C)C1=CCCC1=O,2.63484,1.25594,1.05697,3.0978,86.14,-0.2337,-0.0387,0.195,1265.0262,0.182233,-387.145519,-387.136152,-387.135208,-387.179789,34.97,-2072.968451392,-2085.7552022851,-2097.610102313,-1931.8473248731
gdb_112578,CC1(CC(CO)O1)C#C,3.4069,0.96714,0.91981,2.4434,78.16,-0.2544,0.0217,0.2761,1349.7665,0.156539,-422.974163,-422.964532,-422.963588,-423.008945,35.793,-1829.107786339,-1839.9511418591,-1850.6200498771,-1701.422882528
gdb_6467,CC1(CC(=O)C1)OC,4.17341,1.33719,1.26301,3.051,68.52,-0.2407,-0.0195,0.2213,1030.7861,0.150655,-384.942274,-384.933653,-384.932709,-384.975392,31.893,-1712.9452027861,-1723.533162143,-1733.609701665,-1593.343242404
gdb_13192,CCC(=O)C1COC1,5.03568,1.15287,1.05333,3.2819,68.11,-0.25,-0.0192,0.2308,1163.4731,0.152397,-384.937846,-384.929092,-384.928148,-384.972702,30.028,-1710.166592934,-1720.671093594,-1730.7476331161,-1591.655243194
gdb_92460,OC1CC2OCC1C2O,2.27743,1.78898,1.45807,1.9545,69.49,-0.2345,0.0642,0.2987,982.3868,0.161247,-460.160907,-460.153113,-460.152169,-460.192724,31.3,-1809.6154742721,-1821.6109363161,-1832.2798443341,-1679.813982604
gdb_3308,N#CC1OC2CC12,6.2261,2.22005,1.98349,4.3914,53.83,-0.2649,-0.0032,0.2617,644.3032,0.090567,-323.334482,-323.328732,-323.327787,-323.364076,21.212,-1224.155224853,-1231.212818576,-1237.731382068,-1144.844362343
gdb_131080,c1c(nn[nH]1)COC=O,4.75109,0.86529,0.79012,2.248,64.09,-0.2701,-0.015,0.2551,1362.7136,0.101739,-470.017076,-470.009164,-470.00822,-470.05206,26.986,-1410.5661859381,-1418.0435831821,-1425.747511175,-1315.5111226181
gdb_48868,O=CC12CC3C1N3C2=O,2.67498,1.71267,1.33353,3.7793,66.42,-0.2571,-0.0461,0.211,944.752,0.100164,-436.643632,-436.636426,-436.635482,-436.675789,26.609,-1473.7776775441,-1481.6993511601,-1489.403279153,-1377.5648601191
gdb_65401,OC1(CC1C=O)C1CC1,3.36666,0.96463,0.92033,4.3969,78.35,-0.2388,-0.0131,0.2257,1347.9488,0.157247,-423.005174,-422.996057,-422.995113,-423.039312,34.228,-1848.5674679381,-1859.7333630841,-1870.402271102,-1720.4784483311
gdb_52149,O=CNCC1C2CC1C2,4.79185,0.78428,0.77501,3.74,81.88,-0.2491,0.0337,0.2828,1528.1403,0.172613,-403.119283,-403.110898,-403.109954,-403.153948,31.358,-1907.900953924,-1920.414738402,-1931.676642425,-1773.4050674271
gdb_24034,c1ccc(cc1)CC#N,4.32278,1.04687,0.86015,3.8719,82.12,-0.2572,-0.0155,0.2416,1279.9184,0.126888,-363.69794,-363.690373,-363.689428,-363.731488,28.27,-1780.865521928,-1790.3390253011,-1799.228317795,-1672.666655094
gdb_20407,C1Cc2c(n[nH]n2)C1,4.71946,2.07005,1.48783,0.9436,66.06,-0.2459,-0.0036,0.2423,810.6157,0.123592,-358.858131,-358.852109,-358.851165,-358.888236,23.323,-1487.683904493,-1497.236474,-1505.534025507,-1385.8354287391
gdb_110801,CCC1C2CC(C#C)C12,2.27059,1.35014,1.03388,0.7473,88.17,-0.2499,0.0484,0.2982,1262.6604,0.181932,-349.893645,-349.884541,-349.883597,-349.92746,35.138,-2051.591102289,-2064.5435155581,-2076.398415586,-1910.4404828471
gdb_132772,Cc1c(c(ncn1)C)F,2.39723,1.79844,1.04074,1.507,74.59,-0.25,-0.036,0.214,1102.3342,0.123406,-442.103353,-442.094742,-442.093798,-442.138049,30.218,-1653.0833542221,-1661.900483181,-1670.790403184,-1545.12796088
gdb_19373,OCC12CC1N1CC21,4.23774,1.61364,1.44072,1.9262,67.41,-0.2242,0.0619,0.2862,907.5725,0.142443,-363.76228,-363.755087,-363.754143,-363.793691,28.031,-1588.069029259,-1598.664518724,-1608.148062241,-1474.029308653
gdb_72408,CC12COC(C)(CO1)C2,3.07672,1.48475,1.37218,1.4024,77.8,-0.2369,0.0872,0.3241,1061.8051,0.182714,-424.245615,-424.237307,-424.236362,-424.277671,33.513,-1999.1037394931,-2012.554394908,-2024.408667427,-1856.337284376
gdb_131611,OCC(O)C1=CON=N1,4.23314,0.92626,0.8882,1.818,63.21,-0.2664,-0.0545,0.2119,1287.8802,0.111948,-491.045343,-491.037088,-491.036144,-491.079174,29.725,-1440.2323014221,-1448.383015823,-1456.679939821,-1337.8203225861
gdb_67524,CC12C3CC3N1CC2=O,2.46301,1.78192,1.51296,2.1229,75.24,-0.2354,-0.0295,0.2059,967.0441,0.146915,-401.89703,-401.889249,-401.888305,-401.928996,30.705,-1768.777816061,-1779.8935104871,-1789.9694225,-1645.959244545
gdb_38552,C1C2CN3C4C=CC12C34,2.78522,2.24864,1.67913,1.5888,79.15,-0.2051,-0.0001,0.205,858.4609,0.150678,-364.747952,-364.741666,-364.740721,-364.778101,27.15,-1811.905882122,-1823.9603300121,-1834.035614516,-1688.203150425
gdb_70665,CC12NC1CCC2C=O,2.45237,1.47459,1.09542,3.4302,79.36,-0.2307,-0.016,0.2147,1159.0282,0.171352,-403.155857,-403.147195,-403.146251,-403.189454,32.853,-1930.8514680901,-1943.1914325751,-1954.453336598,-1795.685401981
gdb_70556,CC12CC1OCC(=O)N2,2.68435,1.55239,1.17522,3.7624,72.69,-0.2309,0.0254,0.2563,1078.119,0.148269,-439.105685,-439.097623,-439.096679,-439.138108,31.424,-1763.0348536931,-1773.973590581,-1784.049502594,-1640.247030118
gdb_66485,CC12C3N1C1CC3(C)C21,3.00402,1.7191,1.39041,1.8209,82.27,-0.2184,0.0828,0.3013,1016.5216,0.171195,-365.94187,-365.934176,-365.933232,-365.973403,31.372,-1933.24855247,-1946.196573176,-1957.458477199,-1797.043331457
gdb_130947,c1conc1CCC=O,6.28189,0.69059,0.64898,2.1393,71.8,-0.2572,-0.0299,0.2274,1627.5865,0.123604,-437.889917,-437.881522,-437.880578,-437.924945,29.07,-1627.9811116951,-1636.933782598,-1645.823702601,-1520.1989108371
gdb_85240,CC1OC(=N)C2(C)OC12,2.72576,1.62477,1.15895,3.1262,73.75,-0.2614,0.0094,0.2708,1088.7063,0.146967,-439.09804,-439.089579,-439.088635,-439.13082,32.068,-1758.2375473881,-1768.9259081851,-1779.001820198,-1635.673744526
gdb_6938,COCC1CC1(C)C,4.5736,0.97436,0.91632,1.038,80.31,-0.2479,0.0858,0.3337,1387.0003,0.197918,-350.187989,-350.178066,-350.177122,-350.222749,35.838,-2003.1241896561,-2016.44997078,-2028.898494322,-1858.06669918
gdb_14902,C#CC1CCOC=N1,4.99516,1.49755,1.22299,2.3799,67.62,-0.2535,0.0152,0.2687,951.662,0.119761,-362.63624,-362.629097,-362.628153,-362.66773,26.774,-1509.320414813,-1518.1701742401,-1526.467725747,-1408.7012291901
gdb_80634,CN1C2CC(C2)C1C#N,2.56097,1.60696,1.21247,4.652,79.59,-0.2287,0.0295,0.2582,1073.867,0.161367,-382.054135,-382.046369,-382.045425,-382.086263,30.535,-1855.091679011,-1867.1053388161,-1877.774246834,-1725.63719982
gdb_93659,CC1OCC(C)(C)C1=O,2.34082,1.50454,1.22345,1.5685,78.0,-0.2376,-0.0234,0.2142,1148.4182,0.180628,-424.262944,-424.253206,-424.252262,-424.297193,36.28,-2009.9778429541,-2022.531160499,-2034.386060527,-1868.5875150741
gdb_112705,CC1CC(CO)OC1C,3.01015,1.05867,0.90204,2.897,81.51,-0.2435,0.0734,0.3169,1394.3066,0.205741,-425.441974,-425.432164,-425.431219,-425.476977,37.077,-2121.9781593101,-2136.2634016951,-2149.3036662241,-1967.690011444
gdb_43024,O=C1C2CC3(CNC13)N2,2.7539,1.89387,1.39133,2.4288,72.89,-0.2271,-0.0256,0.2015,934.9457,0.138842,-417.932442,-417.925772,-417.924827,-417.963334,27.383,-1642.394993425,-1653.3186700971,-1662.800958596,-1525.27985121
gdb_64225,CC1(C)COC1CC#C,3.12338,0.97428,0.90842,2.3163,84.86,-0.2433,0.0544,0.2976,1403.4409,0.17949,-387.044662,-387.034559,-387.033614,-387.080017,37.346,-2009.6797761791,-2022.0046804481,-2033.858952967,-1869.239496925
gdb_126280,CCC1=CC(=N)N=NN1,3.47166,1.14753,0.9207,5.755,82.28,-0.2193,-0.0507,0.1686,1271.79,0.13704,-414.17331,-414.164841,-414.163897,-414.207157,31.043,-1632.6667213981,-1642.4608818701,-1651.9437978781,-1517.0456781121
gdb_75087,CC1=CCC(=O)N2CC12,2.91678,1.53097,1.12729,3.8253,78.79,-0.2341,0.0023,0.2364,1097.4487,0.14845,-401.969397,-401.961416,-401.960472,-402.001822,30.619,-1814.1887598641,-1825.17895249,-1835.254864503,-1691.6582149791
gdb_4961,Cc1cccnc1C,3.18924,2.24616,1.33972,2.0205,77.75,-0.2414,-0.0122,0.2292,917.1329,0.143633,-326.801926,-326.794486,-326.793542,-326.833394,28.087,-1749.623103836,-1760.0642260871,-1769.547769604,-1635.8751749151
gdb_53366,CC#CC1COC(=O)C1,5.3768,0.73317,0.67128,4.714,77.81,-0.2553,0.0102,0.2655,1642.4076,0.135545,-421.852917,-421.843849,-421.842905,-421.889018,31.512,-1753.3674500391,-1762.786987638,-1772.269903646,-1639.8811923711
gdb_43316,O=C1C=CC2CC12C#C,2.66885,1.69383,1.21303,3.7536,78.27,-0.241,-0.0593,0.1817,1010.3494,0.112263,-383.472836,-383.465302,-383.464358,-383.504685,29.404,-1651.881674487,-1660.4873329131,-1668.784256911,-1549.3542339951
gdb_17853,C1CC2(O1)C1CCC21,4.90797,1.6052,1.52248,1.5136,71.45,-0.2203,0.0755,0.2958,902.0656,0.154725,-347.748563,-347.741569,-347.740625,-347.779901,27.061,-1728.06565965,-1739.6752036591,-1749.751743181,-1607.60275692
gdb_101977,C#CC(CO)(C=O)C=O,1.73197,1.49132,1.221,4.1677,68.42,-0.2524,-0.0607,0.1917,1122.9989,0.106836,-457.720953,-457.710663,-457.709719,-457.757283,34.667,-1534.2256195141,-1541.1006081181,-1549.3975321161,-1433.997999507
gdb_23532,ON=C1C2CC2C1C#C,2.02944,1.78628,1.07411,1.1846,78.92,-0.2359,0.0077,0.2436,1110.1107,0.122607,-400.636338,-400.628001,-400.627057,-400.669248,31.851,-1605.533859747,-1614.523553681,-1623.413473684,-1496.678618499
gdb_126934,CCNc1conc1N,3.30259,1.01322,0.78495,3.9448,75.63,-0.2048,0.0152,0.2201,1436.4634,0.148611,-435.25293,-435.24397,-435.243026,-435.287086,33.029,-1694.557306559,-1704.931912856,-1715.007824869,-1572.496765915
gdb_115814,OCC1OCC2(O)CC12,4.02305,1.062,0.9469,1.9702,71.12,-0.2459,0.0647,0.3105,1252.3556,0.159247,-460.142926,-460.13439,-460.133446,-460.175901,33.046,-1798.3322349431,-1809.862085309,-1820.530993327,-1669.257398697
gdb_91140,OC1CN2C3COC3C12,2.73784,1.85812,1.55138,2.2161,69.89,-0.221,0.0377,0.2587,915.0762,0.149984,-438.99876,-438.991996,-438.991052,-439.029801,27.859,-1695.938453868,-1707.691697438,-1717.7676094511,-1572.2834128551
gdb_95106,CN1CCC2CC12C#N,2.59069,1.65306,1.19835,4.3267,79.82,-0.2195,0.026,0.2456,1070.663,0.16087,-382.066147,-382.057959,-382.057015,-382.098665,31.804,-1862.629317119,-1874.378168126,-1885.047076144,-1733.419566438
gdb_32546,CNC1=CNC=NC1=N,3.06036,1.44388,1.00989,5.6153,83.22,-0.1842,-0.0027,0.1815,1149.8999,0.13914,-414.213387,-414.205169,-414.204224,-414.246266,31.015,-1657.815399591,-1667.767064822,-1677.249353321,-1541.586927593
gdb_32855,CCOc1cc(c[nH]1)C,3.45887,0.98572,0.82036,1.175,83.3,-0.1749,0.0678,0.2427,1462.1441,0.170581,-403.185325,-403.17571,-403.174766,-403.220191,35.289,-1949.342903302,-1961.08485171,-1972.346755733,-1814.973146114
gdb_74599,CC1=CC2C3C4C3C1C24,3.7739,1.62498,1.4384,0.3065,82.73,-0.2211,0.0232,0.2443,969.014,0.161576,-348.713021,-348.706358,-348.705414,-348.743695,28.298,-1938.5905365871,-1951.2975938371,-1961.966501855,-1808.8398731481
gdb_39659,C1CC2C1N2C1COC1,4.07915,1.06005,1.00217,2.8433,78.99,-0.2404,0.0794,0.3198,1253.4193,0.171953,-403.068722,-403.060723,-403.059779,-403.102577,30.197,-1876.173471375,-1888.9294743271,-1900.19137835,-1741.169302588
gdb_49346,N=CN1C(=O)CCC1=O,2.30854,1.80595,1.02605,2.6805,69.42,-0.2583,-0.0338,0.2245,1088.5234,0.113345,-454.024106,-454.016023,-454.015079,-454.057873,28.641,-1563.581745552,-1571.84101901,-1580.137943008,-1461.385629812
gdb_18209,N#CC1OCC2NC12,4.34273,1.79486,1.46672,6.0206,61.66,-0.2647,0.0181,0.2828,833.6846,0.109055,-378.6996,-378.693053,-378.692108,-378.730544,24.341,-1400.475213709,-1408.809788247,-1416.51371624,-1305.890782139
gdb_133683,OC(CC(F)(F)F)C#N,3.27506,0.92285,0.84329,1.6115,51.66,-0.3196,-0.002,0.3176,1280.5331,0.084313,-584.259993,-584.251158,-584.250214,-584.294673,30.67,-1297.1759371471,-1303.1855908401,-1310.2965228281,-1208.9814297241
gdb_76341,CC1C(O)C(O)C1(C)O,1.8295,1.75859,1.20954,1.3718,73.84,-0.2308,0.0485,0.2793,1136.7573,0.179762,-461.352413,-461.3421,-461.341156,-461.386744,39.07,-1929.4445929121,-1941.636465273,-1953.491365301,-1787.8496970981
gdb_69148,CC12OC1C(=N)N1CC21,2.90769,1.68678,1.31437,3.0241,73.83,-0.2455,-0.0126,0.2329,995.7161,0.136664,-417.972498,-417.965047,-417.964103,-418.004103,29.467,-1667.530493929,-1677.964086072,-1687.44700208,-1550.8627656311
gdb_85352,CC1OC(=N)C=C1C=O,3.29805,1.22804,0.9415,0.44,78.37,-0.2613,-0.0932,0.1681,1198.0188,0.124061,-437.927825,-437.919611,-437.918667,-437.96083,30.105,-1651.768722867,-1660.834972899,-1669.724892902,-1542.717071302
gdb_92330,CC1CC2OCC(O)C12,2.05542,1.92518,1.23076,1.0971,76.98,-0.2427,0.0579,0.3006,1084.4911,0.183644,-424.21511,-424.206616,-424.205672,-424.248137,33.269,-1979.9615774481,-1993.295516189,-2005.150416217,-1837.80443357
gdb_1937,N=C1CC(O1)C#N,8.16794,1.69622,1.6012,2.7802,53.21,-0.2928,-0.016,0.2768,736.5782,0.078945,-339.438949,-339.432887,-339.431943,-339.46916,21.428,-1141.105036212,-1147.077666874,-1153.00386187,-1068.558720722
gdb_28948,C#CCn1ccnc1O,3.1287,1.24478,0.97297,2.127,72.11,-0.2057,0.0274,0.2331,1174.399,0.112861,-416.805349,-416.797081,-416.796136,-416.839469,30.412,-1562.985612002,-1571.129423804,-1579.425720293,-1461.267030611
gdb_79678,CC1C2C3OC3C12C=O,2.69222,1.51192,1.21635,2.8392,73.99,-0.242,-0.0259,0.2161,1057.0643,0.133776,-421.755017,-421.746685,-421.745741,-421.789141,30.643,-1691.9343189391,-1701.815703162,-1711.2986191701,-1577.207475978
gdb_48135,N=C(C=O)N1CCCC1,2.87617,1.28003,0.91873,3.8022,79.41,-0.2252,-0.0534,0.1719,1259.9036,0.1609,-419.230786,-419.222128,-419.221184,-419.264728,31.563,-1829.265918607,-1840.719212875,-1851.388120893,-1700.69371707
gdb_74956,NC1=NC2COC(C2)O1,3.18635,1.64443,1.44619,0.2967,68.25,-0.2252,0.0485,0.2736,942.7247,0.139969,-455.177786,-455.170934,-455.16999,-455.208782,28.021,-1659.674708758,-1670.483551283,-1679.966467291,-1542.368803807
gdb_32526,CCc1cocc1OC,1.94586,1.61446,0.9426,1.0484,78.3,-0.2067,0.0295,0.2362,1273.7216,0.158974,-423.046277,-423.037156,-423.036212,-423.080484,33.32,-1874.359970365,-1885.523355475,-1896.192263493,-1746.314248879
gdb_4985,c1cnc(c(n1)N)N,3.36848,2.44058,1.42134,1.9694,69.29,-0.2055,-0.0224,0.1831,818.9922,0.111228,-374.964812,-374.95827,-374.957326,-374.995114,25.888,-1406.023020778,-1414.360105352,-1422.064660854,-1310.675538264
gdb_78494,CC12NC3C(O)C1C23O,2.52504,1.61228,1.2977,2.0997,71.5,-0.2196,0.0647,0.2844,1034.7498,0.147591,-439.011914,-439.003772,-439.002828,-439.044074,32.271,-1704.192707254,-1715.0812434221,-1725.157155435,-1581.239848812
gdb_122054,COCCC(C=O)C=O,2.51001,0.76625,0.61909,2.8103,75.49,-0.2567,-0.0585,0.1982,1775.4116,0.154662,-460.160935,-460.150099,-460.149155,-460.199204,35.523,-1809.6330445241,-1819.71962419,-1830.388532208,-1683.8802409241
gdb_126627,CCCn1c(ncn1)O,3.29591,1.05877,0.85151,2.3548,73.68,-0.2365,0.0285,0.265,1369.0623,0.149227,-435.304508,-435.295715,-435.294771,-435.339131,31.575,-1726.922965761,-1737.402366061,-1747.478278074,-1605.15547182
gdb_124815,CC(O)CC1=CC=NN1,4.36503,0.95094,0.81035,4.1853,77.97,-0.2263,0.0305,0.2568,1413.9443,0.160832,-419.236302,-419.227594,-419.22665,-419.26996,32.766,-1832.7272582511,-1844.1491770691,-1854.818085087,-1703.9768441581
gdb_30301,OC1COC2=C1C=CO2,3.14514,1.6076,1.15321,0.6029,66.67,-0.2025,0.025,0.2275,1009.8277,0.114349,-457.770931,-457.763831,-457.762887,-457.80261,27.407,-1565.5872643161,-1574.46400663,-1582.760930628,-1462.44109995
gdb_8460,CC1OC2(C)CC1C2,3.69168,1.85673,1.62428,1.3411,74.88,-0.2325,0.093,0.3255,905.0254,0.177633,-349.000218,-348.992704,-348.991759,-349.031312,30.358,-1885.6388171311,-1898.699161948,-1909.961065971,-1751.651840433
gdb_4624,Cn1cnc(=O)nc1,5.84197,1.64557,1.29698,8.5351,62.76,-0.2454,-0.0456,0.1998,879.717,0.097206,-394.828725,-394.821737,-394.820793,-394.861227,24.079,-1332.89814199,-1340.066804806,-1347.178364303,-1245.668743409
gdb_84896,CC1C=CCOC1C#N,2.7998,1.41705,1.07112,4.6542,77.83,-0.264,0.0009,0.265,1136.1504,0.148193,-401.965463,-401.95708,-401.956136,-401.998361,31.53,-1811.7201394581,-1822.4580734661,-1832.533985479,-1689.48640633
gdb_28767,OC1=NC=C2C3CC3N12,3.4506,1.6598,1.24795,2.5077,71.6,-0.1987,0.0232,0.2219,963.1814,0.115181,-416.77553,-416.768927,-416.767983,-416.806471,26.398,-1544.273921131,-1553.4625354181,-1561.759459416,-1440.560488629
gdb_125334,Cc1cn2c(o1)ncn2,5.44155,1.35628,1.09308,4.049,69.83,-0.2388,-0.0056,0.2332,1040.8528,0.103733,-432.895955,-432.889244,-432.888299,-432.927113,25.285,-1471.237521112,-1479.469184174,-1487.172484658,-1374.03763203
gdb_13870,CC(O)C1=CCCC1,3.96942,1.28319,1.22162,1.3313,77.49,-0.2275,0.0292,0.2567,1108.1541,0.177189,-349.02239,-349.01376,-349.012816,-349.055677,32.093,-1899.551946679,-1911.911991452,-1923.174522984,-1766.941097218
gdb_54729,CC(=O)N1C2C3NC3C12,3.04465,1.51756,1.4952,4.7625,72.31,-0.2284,0.0324,0.2608,967.8699,0.134877,-417.928833,-417.920913,-417.919968,-417.961586,30.155,-1640.130313444,-1650.269603866,-1659.751892365,-1524.1829654781
gdb_124508,CC(C)c1ccnn1C,2.56716,1.34616,1.03239,2.6022,85.21,-0.2269,0.0289,0.2558,1250.7605,0.183111,-383.304262,-383.294672,-383.293728,-383.33917,34.964,-2011.7060027401,-2024.3521916171,-2036.207091645,-1870.6250367971
gdb_63466,CC1(C)OC1(C)C1CN1,2.66815,1.35439,1.05019,2.1939,82.09,-0.2408,0.086,0.3269,1237.3444,0.191586,-404.315516,-404.305249,-404.304305,-404.350385,38.068,-2030.6963076071,-2043.806225635,-2056.254121668,-1882.957471174
gdb_96101,OC1CCCC2(CC2)C1,2.56887,1.3163,1.00209,1.4659,85.38,-0.2571,0.0776,0.3347,1270.3444,0.207669,-388.302742,-388.294108,-388.293164,-388.335469,35.094,-2171.2846789851,-2186.3084994631,-2199.349391501,-2015.8243443071
gdb_31311,c1nc(c(o1)C#N)CN,2.17149,1.79218,0.99433,3.6357,71.34,-0.2532,-0.0476,0.2056,1105.5359,0.102726,-432.90015,-432.892149,-432.891205,-432.933479,28.326,-1473.869921367,-1481.292097819,-1488.996025812,-1378.032354324
gdb_73513,CC12OCC=C1C1CC21,3.0174,1.73066,1.35325,1.3717,81.86,-0.2104,0.0103,0.2208,997.6516,0.159646,-385.836299,-385.828703,-385.827759,-385.867817,30.847,-1879.272738326,-1891.39370217,-1902.062610188,-1749.795668811
gdb_81852,CC1C2CC2(C)C=C1C,2.62759,1.40274,1.04973,0.267,92.21,-0.2143,0.0286,0.2429,1262.4367,0.2053,-351.171983,-351.162585,-351.161641,-351.205291,36.941,-2225.9080824171,-2240.4531135281,-2253.494005566,-2071.06835414
gdb_14160,CC1(O)C2CC1C=C2,3.40076,2.28715,1.87835,1.2847,71.54,-0.2364,0.0034,0.2398,789.1559,0.154548,-347.773434,-347.766535,-347.765591,-347.803839,28.754,-1743.672435989,-1755.341593353,-1765.418132875,-1622.624067362
gdb_83329,OC1C2NCC1(O)C2=O,2.31656,1.74568,1.47473,1.5785,63.94,-0.2212,-0.0327,0.1885,946.0283,0.124804,-474.993281,-474.985395,-474.984451,-475.0254,30.443,-1556.1670992081,-1565.438544683,-1574.328464686,-1446.303450997
gdb_36332,C#CCN1CC(C1)C#C,5.14961,0.76535,0.71901,0.5414,85.53,-0.2267,0.0372,0.2639,1558.8299,0.145268,-364.711145,-364.701908,-364.700964,-364.745605,34.264,-1788.809158359,-1799.0118271901,-1809.087739203,-1667.811617961
gdb_66543,CC12C3C1C1C3N2C1=O,2.96911,1.92883,1.51939,3.811,70.94,-0.2392,-0.0121,0.2271,891.6219,0.124705,-400.678091,-400.671294,-400.67035,-400.709143,27.194,-1631.7342430241,-1641.6903008181,-1650.580220821,-1521.7130900541
gdb_97009,CN=C1OC2COCC12,3.54742,1.23811,1.11977,2.3905,74.66,-0.2513,0.0265,0.2777,1151.9857,0.148798,-439.084164,-439.076138,-439.075194,-439.117314,29.498,-1749.530232504,-1760.491559716,-1770.567471729,-1627.198607972
gdb_34710,C#CC1C2C=CC3C2N13,3.13341,1.70195,1.5152,1.6429,77.73,-0.2305,-0.0029,0.2276,913.105,0.125139,-363.523374,-363.516524,-363.51558,-363.554385,28.03,-1671.3237858341,-1681.2472131601,-1690.137133163,-1561.5329286671
gdb_1443,CCC(=N)NC=O,7.65509,1.45124,1.23851,4.5508,59.79,-0.2511,-0.0189,0.2322,938.2088,0.125042,-341.875439,-341.867667,-341.866722,-341.907737,26.874,-1414.321199794,-1422.775001042,-1431.072552549,-1316.342572043
gdb_128710,COc1ccc(=O)on1,4.86288,1.0929,0.8974,4.8577,68.36,-0.2547,-0.0815,0.1732,1214.6148,0.100381,-473.823898,-473.816163,-473.815219,-473.856452,28.176,-1450.220362175,-1457.809456021,-1465.513384014,-1354.000642151
gdb_34451,C#CC12CCC3CC1N23,3.54385,1.48347,1.24354,2.0151,81.88,-0.233,0.0374,0.2704,1035.0087,0.149091,-364.750414,-364.743108,-364.742164,-364.781812,29.813,-1813.45080928,-1824.8651979901,-1834.941110003,-1690.5318363241
gdb_117696,CC(C)(CC#N)COC,4.03597,0.77357,0.76577,4.6401,83.49,-0.2675,0.0319,0.2994,1588.6126,0.191201,-404.364319,-404.353314,-404.35237,-404.400447,39.246,-2061.3206293341,-2073.9674457201,-2086.415341753,-1914.3718267321
gdb_16213,C1CC12COCC2=O,3.10828,2.24026,1.49312,2.1211,65.29,-0.2418,-0.0236,0.2182,846.9471,0.130951,-383.748022,-383.740944,-383.74,-383.779458,26.572,-1591.392944432,-1601.172044688,-1610.0625922,-1484.106475684
gdb_3939,c1nc(nnn1)O,6.45743,2.98794,2.04274,3.9988,46.16,-0.2619,-0.0944,0.1675,552.7752,0.056727,-371.537915,-371.532929,-371.531984,-371.566733,17.786,-905.998749218,-910.868219058,-915.607794535,-845.333061625
gdb_34815,C#CC1C2CC1C21CO1,5.11851,1.08164,1.00692,1.2677,79.81,-0.2522,0.0418,0.294,1179.525,0.135173,-384.573715,-384.566132,-384.565187,-384.605522,30.249,-1714.8415349841,-1725.1935509571,-1734.675839456,-1598.9167773421
gdb_66728,OC12C3C4C3C1(O)C24O,1.99375,1.88439,1.80593,2.8741,64.76,-0.2078,0.0391,0.2469,900.9526,0.109674,-457.622914,-457.614919,-457.613974,-457.654912,31.213,-1472.7052646631,-1481.020386422,-1489.316682911,-1369.7592756681
gdb_32478,CN=c1occ(o1)OC,4.83766,0.97442,0.83635,2.6856,70.75,-0.2054,0.0337,0.2391,1364.1048,0.122411,-475.018096,-475.008953,-475.008009,-475.053332,31.258,-1571.7387350431,-1580.2214017051,-1589.1113217081,-1463.831032385
gdb_123647,C1C2NC2C2=NC=NN12,4.12208,1.67021,1.29723,4.4671,69.77,-0.2481,0.0051,0.2532,923.8882,0.117983,-412.986705,-412.9807,-412.979756,-413.017103,23.917,-1515.913024367,-1525.4762615271,-1533.773185525,-1411.498664312
gdb_91590,OC1CC2CC12OC=N,3.03618,1.17251,0.98885,3.4095,74.71,-0.2545,0.0246,0.2791,1232.4064,0.14656,-439.043784,-439.034961,-439.034017,-439.078001,32.479,-1724.1914190841,-1734.6526216231,-1744.728533636,-1602.5293466551
gdb_66097,CC1(CCC2NC12)C#C,2.5379,1.48564,1.30994,1.2097,83.73,-0.238,0.0554,0.2934,1087.8322,0.171372,-365.972096,-365.963559,-365.962615,-366.00468,34.056,-1952.2156395041,-1964.634670123,-1975.896574146,-1816.6699304501
gdb_59161,CC(O)C1C2N1CC2=O,2.85599,1.18818,1.0939,2.9587,72.59,-0.246,-0.0262,0.2198,1184.3591,0.146127,-439.048343,-439.039581,-439.038637,-439.082077,32.804,-1727.052232615,-1737.551713203,-1747.627625216,-1605.0870733391
gdb_120465,CN1CC(CCO)C1=O,3.60716,0.83918,0.7368,3.8165,77.78,-0.245,0.0331,0.2781,1570.1307,0.170162,-440.304084,-440.293992,-440.293048,-440.339919,35.124,-1887.18939187,-1898.6313909761,-1909.893294999,-1753.171667231
gdb_133558,FC(F)(F)C12CCC1N2,2.96551,1.33004,1.21393,3.1846,57.64,-0.274,0.0715,0.3454,1032.3057,0.10993,-548.275774,-548.268136,-548.267191,-548.308613,28.567,-1443.411889525,-1451.9504044881,-1460.2467009771,-1340.9471999331
gdb_65938,CC1(COC11CC1)C#N,2.25161,1.5244,1.33365,2.9903,75.9,-0.2485,0.0209,0.2694,1069.0605,0.146335,-401.929521,-401.920758,-401.919814,-401.963006,32.759,-1789.1662109801,-1799.665691568,-1809.741603581,-1667.300825635
gdb_11083,CC12CCC1(O)CO2,2.55418,2.15776,2.05936,2.23,67.23,-0.2371,0.0633,0.3004,825.5133,0.152142,-384.912168,-384.903968,-384.903024,-384.944574,30.674,-1694.0534168321,-1704.9055574781,-1714.982097,-1574.004670042
gdb_56344,[O-]C(=O)CC[NH2+]CC=O,2.51543,0.45276,0.42696,2.0083,69.61,-0.2362,-0.0299,0.2064,2497.4876,0.138279,-476.252393,-476.2382,-476.237255,-476.302076,40.737,-1718.419591302,-1725.5104430021,-1735.585727506,-1606.206549395
gdb_101179,CCC(C)C1C2CC1O2,3.3488,0.94845,0.86528,2.0584,85.67,-0.2323,0.0761,0.3085,1465.1178,0.204918,-388.223793,-388.214409,-388.213465,-388.258396,35.752,-2121.7434709441,-2136.2966596721,-2149.33755171,-1967.4603431501
gdb_20310,C#Cc1ncnnn1,6.51098,1.65656,1.32057,3.0856,63.87,-0.2618,-0.1052,0.1566,823.9384,0.060159,-372.434386,-372.428141,-372.427197,-372.464952,22.178,-1073.861171772,-1078.830415543,-1084.162987025,-1005.421275178
gdb_23616,ON=C1C2C3C2C2C3C12,4.08138,1.44522,1.25682,1.34,75.37,-0.2296,0.0118,0.2414,987.4183,0.125741,-400.656736,-400.650201,-400.649257,-400.687478,27.219,-1618.333788329,-1628.454253481,-1637.344173484,-1508.118107569
gdb_61386,CN(CC(=O)C=O)C=O,3.60226,0.82978,0.78526,3.1115,68.35,-0.2475,-0.1133,0.1343,1450.3143,0.120832,-475.055364,-475.045559,-475.044614,-475.091735,32.674,-1595.124740455,-1603.191996159,-1612.0812886531,-1487.929260512
gdb_11838,C#CC1CC2(C1)CC2,6.62138,1.11826,1.08986,0.7388,79.37,-0.2521,0.0514,0.3035,1129.3792,0.15304,-310.610457,-310.602611,-310.601667,-310.642653,30.408,-1778.078754459,-1789.1542883091,-1799.230827831,-1658.410278123
gdb_92232,OC1CC2CC3CN3C12,2.72637,1.76628,1.35763,2.5906,77.16,-0.2162,0.0647,0.2808,1001.1833,0.173208,-403.107504,-403.099966,-403.099022,-403.139142,30.769,-1900.5095254131,-1913.554810014,-1924.816714037,-1764.1141691731
gdb_5455,Cc1ccoc1C#N,3.40411,2.00944,1.27354,4.8304,68.46,-0.2449,-0.0393,0.2056,888.7419,0.096369,-361.512785,-361.505754,-361.50481,-361.544284,25.194,-1432.1939111321,-1439.336846079,-1446.448405576,-1344.951334862
gdb_63217,CC1(O)C=CCC11CO1,2.12384,1.93541,1.40187,2.246,75.53,-0.251,0.0143,0.2653,1010.7435,0.158223,-423.019893,-423.0115,-423.010556,-423.052271,33.325,-1857.8037729091,-1869.4239845711,-1880.092892589,-1728.6103374621
gdb_44727,O=C1CN2CC(C#C)C12,2.43608,1.67516,1.17368,1.9488,74.31,-0.2386,-0.036,0.2026,1046.0189,0.123154,-400.677392,-400.669481,-400.668537,-400.710396,29.905,-1631.295614233,-1640.552627001,-1649.442547004,-1522.499358831
gdb_73011,CC12OCC1C21CCC1,2.74727,1.46716,1.22042,1.5453,83.07,-0.2226,0.079,0.3015,1127.7472,0.182224,-387.04061,-387.032048,-387.031104,-387.073705,33.132,-2007.1371097111,-2020.429005349,-2032.283905377,-1865.278660117
gdb_27145,CC1=C(NC=C1)C1CN1,2.78741,1.40552,0.98969,0.836,83.04,-0.2012,0.038,0.2392,1203.9633,0.161248,-382.082643,-382.074019,-382.073075,-382.116519,32.23,-1872.9807055831,-1884.4559626661,-1895.124870684,-1744.623112124
gdb_53672,CC#CCCC1CCO1,5.9977,0.54068,0.52785,1.7203,88.73,-0.2374,0.0657,0.3031,2151.4073,0.180951,-387.053114,-387.042673,-387.041729,-387.091464,35.607,-2014.9834822471,-2027.0962884741,-2038.951188502,-1876.422592448
gdb_11649,OC1C2CC1(N2)C#C,3.35117,1.88346,1.49566,1.9467,69.07,-0.2407,0.0243,0.265,861.3281,0.118574,-362.551858,-362.544721,-362.543777,-362.58293,27.886,-1456.369950375,-1465.223474856,-1473.521026363,-1355.48846599
gdb_32585,CCn1cc(c(c1)O)N,3.33884,1.0494,0.86397,3.1653,80.01,-0.1798,0.0451,0.2249,1376.5936,0.159921,-419.232165,-419.222725,-419.221781,-419.266854,35.009,-1830.131253518,-1841.0938357481,-1851.762743766,-1702.0278012041
gdb_9270,CCC(O)CCC#N,6.43691,0.77619,0.72596,4.058,72.93,-0.2832,0.0399,0.3231,1541.4239,0.164032,-365.087974,-365.078412,-365.077467,-365.122698,33.775,-1792.102325591,-1802.988351723,-1813.657259741,-1666.77058053
gdb_26974,Cc1c(nc[nH]1)CC#C,3.05616,1.2494,0.95348,3.5725,80.19,-0.2123,0.0301,0.2424,1219.246,0.135907,-380.884031,-380.875161,-380.874217,-380.918165,32.498,-1748.6925079891,-1758.2362923701,-1767.719208378,-1633.8677736241
gdb_131855,c1c(nno1)NCCO,5.60527,0.76688,0.69501,5.6254,68.52,-0.2165,-0.0276,0.189,1540.7364,0.124203,-471.162016,-471.153497,-471.152553,-471.196307,30.312,-1501.174720484,-1510.048325253,-1518.938245256,-1392.313831655
gdb_114417,OCC1CC2N1CC2=O,3.31536,1.06995,1.04024,2.6089,71.71,-0.232,-0.0313,0.2007,1213.2627,0.147196,-439.0409,-439.032519,-439.031575,-439.074711,31.274,-1722.3816831281,-1733.120244645,-1743.196156658,-1600.4648420451
gdb_11183,O=C1COC(C1)C#N,3.85195,1.57388,1.42122,3.0454,57.72,-0.2671,-0.0466,0.2205,873.4173,0.09546,-398.624994,-398.61801,-398.617066,-398.656812,24.965,-1365.9302157501,-1373.102016111,-1380.213575608,-1278.631791179
gdb_3639,C#Cc1conn1,9.7748,1.98615,1.65074,3.3419,53.58,-0.2604,-0.0535,0.2069,666.3629,0.054277,-338.175569,-338.170014,-338.16907,-338.204838,20.031,-976.174335706,-980.688007943,-985.428210929,-916.40786851
gdb_70235,CC12NC1CC(=C2)C#N,4.0426,1.09095,0.95141,5.5547,81.76,-0.2504,-0.0454,0.205,1234.7468,0.137046,-380.879191,-380.871229,-380.870285,-380.911547,30.572,-1745.655364429,-1755.7689269821,-1765.25184299,-1629.714919062
gdb_53734,CC(=O)C#CC1(C)CO1,3.75172,0.7303,0.65234,2.3265,82.04,-0.2606,-0.0553,0.2053,1714.8851,0.131848,-421.796922,-421.786889,-421.785945,-421.833684,34.47,-1718.2300835841,-1727.044074998,-1736.526991006,-1605.158609365
gdb_80391,CC1C2OC(C)(C)C12O,2.19604,1.60121,1.32648,2.0728,78.46,-0.2252,0.0701,0.2953,1110.3939,0.1795,-424.189617,-424.179885,-424.178941,-424.223082,37.57,-1963.9644905111,-1976.52157311,-1988.376473138,-1822.082195575
gdb_121850,COCCC(C)(O)CO,4.07664,0.66251,0.65263,1.7231,79.39,-0.2454,0.0595,0.3049,1831.9047,0.202149,-462.549044,-462.537466,-462.536522,-462.586168,41.234,-2052.4896951771,-2065.6648741411,-2078.705766179,-1899.276470228
gdb_41765,C1OC2C=CCC3C1C23,2.57069,2.07526,1.56312,1.7746,77.84,-0.2347,0.0203,0.255,919.7451,0.16344,-385.888805,-385.882184,-385.88124,-385.919619,27.642,-1912.22072588,-1924.953510999,-1935.622419017,-1782.3018900291
gdb_98726,OCC(=O)C1CC1C#N,2.86591,1.08371,0.90841,5.6939,71.18,-0.2785,-0.0478,0.2307,1282.7158,0.122925,-437.898999,-437.890079,-437.889135,-437.933472,31.774,-1633.6801484331,-1642.303377111,-1651.193297114,-1525.54968008
gdb_92162,CC12C3OC(CC1O)C23,2.28755,2.04389,1.53813,2.4062,73.21,-0.2322,0.0772,0.3095,950.6601,0.160285,-422.995395,-422.987881,-422.986937,-423.02687,30.758,-1842.431057427,-1854.6028495001,-1865.271757518,-1712.670981353
gdb_20796,CCc1c(cn[nH]1)N,3.08456,1.82644,1.24916,2.3345,70.89,-0.1969,0.0285,0.2255,986.8664,0.144075,-360.064178,-360.055799,-360.054855,-360.097738,29.963,-1616.6376315021,-1626.488267784,-1635.971811301,-1503.586237571
gdb_131070,c1cnnc(n1)OC=O,5.49948,1.05462,0.89082,4.4797,65.21,-0.2609,-0.0942,0.1667,1182.1599,0.07796,-468.829822,-468.822755,-468.821811,-468.86223,24.654,-1293.405235566,-1299.6357724271,-1306.15370841,-1210.104670834
gdb_84929,CC1C=CCCOC1=O,2.45673,1.58535,1.0989,4.099,77.4,-0.2485,0.0032,0.2517,1139.4933,0.160225,-423.070092,-423.061784,-423.06084,-423.102904,31.913,-1889.3040972001,-1900.9776471271,-1911.646555145,-1760.3830006591
gdb_127245,Cn1cc(nn1)CC=O,4.58754,0.86562,0.78656,4.1475,73.35,-0.2447,-0.0249,0.2198,1429.5681,0.12374,-434.077469,-434.068689,-434.067745,-434.113321,29.756,-1584.7965698241,-1593.5070222531,-1602.396942256,-1477.171246216
gdb_113168,CCC1NC1(C)C(C)=O,2.94344,0.98259,0.86791,2.5726,84.53,-0.2468,-0.0189,0.2279,1470.212,0.191789,-404.3613,-404.350688,-404.349744,-404.397153,38.417,-2059.4261796631,-2072.3196070861,-2084.767503119,-1912.304812086
gdb_11096,O=CC1CC(N1)C#N,6.3518,1.15421,1.08765,4.1785,63.0,-0.2617,-0.0492,0.2125,1041.6401,0.107399,-378.714913,-378.70746,-378.706516,-378.747339,26.116,-1410.0842590261,-1417.8503104101,-1425.554865912,-1316.4297957941
gdb_73495,CC12COC3CCC1C23,2.80767,1.7482,1.40547,1.6379,80.73,-0.2376,0.0841,0.3217,1016.1636,0.185346,-387.101947,-387.094398,-387.093454,-387.133622,30.743,-2045.626629244,-2059.554191499,-2071.409091527,-1902.87711687
gdb_83725,OC1C2CCN2CC1=O,2.4865,1.78701,1.30458,1.2137,70.55,-0.2222,-0.0357,0.1865,1000.9119,0.148838,-439.077253,-439.069506,-439.068562,-439.109876,29.888,-1745.193517805,-1756.3299200281,-1766.405832041,-1622.5311960301
gdb_59581,CC(O)C1CC2OCC12,2.94768,1.23901,1.03619,2.6457,77.7,-0.2376,0.0644,0.302,1228.2084,0.182164,-424.187457,-424.178493,-424.177549,-424.221617,34.001,-1962.6090710711,-1975.648080582,-1987.50298061,-1821.16289489
gdb_22391,CC(=NO)CC1CCC1,4.07696,0.76429,0.69653,0.6786,86.56,-0.2375,0.0162,0.2537,1670.2539,0.192694,-404.305905,-404.295722,-404.294778,-404.34296,36.785,-2024.6653186081,-2037.8279473921,-2050.275843425,-1878.2982168491
gdb_114055,CC12CC1(C)C(CO)C2,2.52444,1.18478,1.00619,1.5767,86.55,-0.2359,0.0769,0.3128,1323.6825,0.204404,-388.26883,-388.25884,-388.257896,-388.303187,37.992,-2150.004593777,-2164.1775120511,-2177.218404089,-1995.5670987691
gdb_97774,CCC#CC1CC1(C)O,4.22394,0.64751,0.61485,1.466,90.93,-0.2266,0.0532,0.2798,1913.9602,0.179576,-387.059487,-387.048803,-387.047859,-387.096048,38.723,-2018.9825971041,-2030.9429186441,-2042.797818672,-1879.2990937041
gdb_37178,C1CC23CC(C4NC24)N13,3.82369,1.66074,1.51532,0.5117,78.52,-0.2104,0.0807,0.291,928.9094,0.162739,-381.951393,-381.945179,-381.944234,-381.981416,27.759,-1790.6201493331,-1803.6077031061,-1814.275983615,-1659.8447636971
gdb_85776,CC1OC(C(C)=O)C1=O,2.49055,1.31796,1.0501,3.5723,70.65,-0.248,-0.0477,0.2003,1186.8659,0.13179,-458.981355,-458.971789,-458.970844,-459.016852,33.256,-1697.2875982181,-1706.3940088261,-1715.8762973251,-1583.1663014421
gdb_47756,N=C1OCCNC1C#N,1.99951,1.79113,1.32163,4.6504,70.1,-0.2536,-0.0069,0.2468,1020.505,0.12679,-434.071599,-434.063539,-434.062595,-434.104943,29.424,-1581.113091994,-1590.275350903,-1599.165270906,-1471.913975814
gdb_111829,OCC1C2COC2C1=O,2.82656,1.39946,1.11342,3.584,68.1,-0.2418,-0.0455,0.1963,1099.2719,0.135803,-458.926224,-458.918128,-458.917184,-458.959421,29.894,-1662.6923995391,-1672.721248377,-1682.204164385,-1547.1278320631
gdb_19909,CCN1C2C3CC3C12,4.56686,1.50425,1.37005,0.8499,75.62,-0.2089,0.0689,0.2778,987.8404,0.165336,-327.825551,-327.818058,-327.817114,-327.8573,29.488,-1764.105384047,-1776.290353809,-1786.959889336,-1637.162823383
gdb_91392,CC1CC2CC(O1)C2=O,2.89081,1.36183,1.3536,2.6346,75.38,-0.234,-0.0215,0.2125,1070.5126,0.160058,-423.031973,-423.024137,-423.023192,-423.064105,30.912,-1865.3840816291,-1877.3538158041,-1888.022096313,-1736.0362789681
gdb_31323,CCc1c(ocn1)C=O,2.51546,1.33238,0.92022,2.6303,75.52,-0.2596,-0.0659,0.1937,1242.079,0.124348,-437.936975,-437.928636,-437.927692,-437.970855,29.458,-1657.5104302171,-1666.498241624,-1675.388161627,-1549.007849027
gdb_35546,C#CC1CC2OCC2O1,2.62415,1.6017,1.45729,1.0278,72.31,-0.2512,0.0342,0.2854,977.657,0.136285,-421.772007,-421.764416,-421.763472,-421.80416,29.399,-1702.595696849,-1712.942065241,-1722.424981249,-1586.6320336491
gdb_127497,Cn1c(nc(n1)C#N)N,3.95801,1.1574,0.9018,8.0783,72.22,-0.247,-0.0302,0.2168,1207.7639,0.102883,-429.088595,-429.080333,-429.079389,-429.121682,29.318,-1431.245745033,-1438.503514127,-1446.20744212,-1334.896130646
gdb_8482,CC1CC2(C)CC12C,2.88242,1.83958,1.43418,0.3167,82.66,-0.2341,0.084,0.3181,1014.2781,0.199299,-313.060515,-313.051594,-313.05065,-313.093035,34.527,-2059.808960153,-2073.7641328041,-2086.212656346,-1913.601873189
gdb_12788,COC1CN2CC12C,3.56137,1.59902,1.3561,1.5679,71.95,-0.2288,0.0754,0.3043,999.2207,0.164559,-365.010151,-365.001785,-365.000841,-365.042855,30.871,-1743.267692684,-1754.90421958,-1765.573755107,-1616.668379443
gdb_113335,CNC1CC1(OC)C#N,2.61512,1.12281,0.91381,4.2745,78.36,-0.2273,0.0148,0.2421,1346.9712,0.157504,-419.176685,-419.166689,-419.165744,-419.21181,35.582,-1795.3170541981,-1805.9307414241,-1816.599021933,-1667.487195808
gdb_72404,CC12CCC(C)(OC1)O2,2.8607,1.54148,1.43833,1.4971,77.19,-0.2455,0.0807,0.3263,1048.7006,0.182955,-424.260081,-424.251748,-424.250804,-424.292264,33.428,-2008.1812846871,-2021.6162523771,-2033.4711524051,-1865.4945232131
gdb_94795,OC1CCC2(CN2)C1=O,2.8694,1.45286,1.07612,3.9574,72.55,-0.2447,-0.0346,0.21,1120.5063,0.148213,-439.083747,-439.075568,-439.074624,-439.116611,31.401,-1749.2685612511,-1760.133879586,-1770.209791599,-1626.757469145
gdb_44580,O=C1NC2C3OC3CC12,3.04891,1.6716,1.48746,4.4385,67.22,-0.2462,0.0252,0.2714,915.4403,0.12661,-437.896201,-437.889496,-437.888552,-437.927349,26.679,-1631.924378251,-1641.937539364,-1650.827459367,-1521.707442473
gdb_133038,CCc1ncc(cn1)F,4.65229,0.98513,0.87671,0.3266,74.04,-0.2519,-0.048,0.2038,1294.6926,0.124792,-442.090868,-442.08296,-442.082016,-442.124506,28.911,-1645.248904357,-1654.5071721431,-1663.397092146,-1536.629606493
gdb_35277,C#CC1OC1CC1CO1,4.14229,0.82233,0.73504,2.2558,75.58,-0.2636,0.0164,0.2801,1509.2377,0.133315,-421.740767,-421.73186,-421.730916,-421.775536,32.168,-1682.9923156891,-1692.512882237,-1701.995798245,-1568.670216033
gdb_66560,CC12C3C1C1C3OC21C,2.34594,2.2115,1.58666,1.6383,77.52,-0.237,0.0882,0.3252,933.5961,0.158707,-385.821587,-385.813999,-385.813055,-385.853053,30.824,-1870.0408259181,-1882.1668098341,-1892.835717852,-1740.5311259351
gdb_70208,CC12CN1CC(=O)OC2,3.55553,1.34661,1.1528,3.7481,71.98,-0.2368,0.0063,0.2431,1089.5659,0.148199,-439.099684,-439.091667,-439.090723,-439.132068,30.828,-1759.2691721841,-1770.236146977,-1780.3120589901,-1636.456875758
gdb_100363,CC(CO)(CC=O)C#N,2.58781,1.04821,0.89907,2.3154,72.74,-0.2653,-0.0401,0.2252,1327.1968,0.144366,-439.104431,-439.094146,-439.093202,-439.140239,35.919,-1762.247957407,-1771.7917417881,-1781.867653801,-1641.584251797
gdb_130186,c1c2c(c(n[nH]2)N)[nH]n1,3.52938,1.63227,1.1186,1.3123,69.98,-0.1991,-0.004,0.1951,994.2195,0.105385,-429.049172,-429.04184,-429.040895,-429.08085,27.548,-1406.507457726,-1414.34881019,-1422.052110674,-1309.273683158
gdb_26225,CC(C)c1cnc(o1)O,3.37634,1.05224,0.97237,0.7571,74.56,-0.2155,0.0273,0.2428,1292.1395,0.14763,-439.134909,-439.126092,-439.125148,-439.168727,32.663,-1781.3731767091,-1791.8381443021,-1801.9140563151,-1659.460728189
gdb_103477,COC1(C)C2COC12C,2.39025,1.58809,1.19392,2.5252,79.29,-0.2255,0.0798,0.3052,1143.0624,0.179737,-424.175837,-424.166142,-424.165198,-424.209708,36.267,-1955.3174164911,-1967.897716923,-1979.752616951,-1813.6898902091
gdb_118027,NC(CCO)C(O)C#N,3.38815,0.82899,0.78896,6.0637,72.46,-0.2594,0.0293,0.2887,1489.2721,0.158921,-456.342604,-456.332578,-456.331634,-456.377979,36.314,-1762.756867206,-1773.351101653,-1784.020009671,-1634.827862394
gdb_123336,C#CCCc1ccn[nH]1,6.67351,0.71859,0.68348,1.9264,81.16,-0.237,0.0175,0.2545,1598.2678,0.137013,-380.861519,-380.852939,-380.851995,-380.896056,31.206,-1734.566025381,-1744.2917873721,-1753.77470338,-1619.9941771431
gdb_1232,[O-]C(=O)CNC=[NH2+],8.30412,1.26515,1.13494,6.8847,55.03,-0.2424,0.0031,0.2454,970.5388,0.101616,-377.813815,-377.806412,-377.805467,-377.845845,25.706,-1239.318352329,-1246.225971401,-1253.337530898,-1154.286490266
gdb_62419,OC1(C#C)C2CN2C1=N,2.55282,1.5247,1.36948,4.0966,73.1,-0.2494,-0.0165,0.2328,1000.6456,0.110673,-416.713914,-416.705582,-416.704637,-416.74662,31.488,-1505.6093265871,-1513.7129778131,-1522.009274302,-1403.0034474701
gdb_73562,OC12CCOC1=NCC2,2.77688,1.74196,1.36775,3.1772,71.93,-0.2488,0.0127,0.2616,982.9405,0.149548,-439.102566,-439.094813,-439.093869,-439.134579,30.057,-1761.0776531221,-1772.210290291,-1782.286202304,-1638.032550857
gdb_96765,CN=C1C(C)CN1C=O,2.28533,1.39596,0.92096,3.6247,82.27,-0.2468,-0.0216,0.2251,1290.4483,0.158239,-419.228084,-419.218494,-419.21755,-419.262994,33.911,-1827.5703892891,-1838.4388451691,-1849.107753187,-1699.605616464
gdb_75231,CC1=CCC2(OC12)C=O,3.70294,1.15181,1.02983,2.7632,75.85,-0.2488,-0.0367,0.2122,1191.8739,0.134451,-421.833435,-421.825218,-421.824274,-421.866216,30.773,-1741.1423197011,-1751.0958674591,-1760.578783467,-1625.5727321531
gdb_70182,OC12CC1OC(=O)C=C2,3.71006,1.35641,1.13473,5.1952,68.16,-0.2592,-0.0513,0.208,1040.7272,0.112415,-457.78166,-457.774215,-457.77327,-457.813453,28.985,-1572.3198083771,-1580.980060086,-1589.276356575,-1469.245180037
gdb_104283,CCC1(C)OCC1C=O,2.25041,1.20018,1.0402,1.2709,79.28,-0.252,-0.0344,0.2176,1291.3644,0.179742,-424.224948,-424.214875,-424.213931,-424.260807,36.227,-1986.1350109901,-1998.47811302,-2010.333013048,-1845.7549726
gdb_66042,NC1(COC1C#N)C#C,2.56269,1.30914,1.13165,4.9809,72.17,-0.2683,-0.0127,0.2557,1112.1962,0.11109,-416.745439,-416.736524,-416.73558,-416.779301,32.215,-1525.391547812,-1533.129361291,-1541.426285289,-1423.511069099
gdb_31315,c1[nH]c(c(n1)CO)C#N,2.24277,1.74508,0.99016,4.1322,71.5,-0.2485,-0.033,0.2155,1100.7082,0.102787,-432.914482,-432.906421,-432.905477,-432.948112,28.684,-1482.8633803551,-1490.247906267,-1497.95183426,-1387.214693521
gdb_110008,CC1CC=C(C)C1CO,2.02692,1.50046,0.96632,1.3748,87.85,-0.2213,0.0358,0.2571,1311.1675,0.205412,-388.308467,-388.298521,-388.297577,-388.342919,37.643,-2174.8771680101,-2189.0776966801,-2202.118588718,-2020.4992863571
gdb_131702,C#Cc1nc(on1)CO,4.22584,1.01853,0.82669,1.0003,68.91,-0.2764,-0.0541,0.2222,1288.9155,0.087967,-452.702608,-452.694439,-452.693495,-452.736085,28.772,-1362.181476984,-1368.60967918,-1375.720611168,-1273.174345406
gdb_98401,CNC(=NC)C(=O)OC,2.21565,1.26288,0.83825,1.7736,78.02,-0.2222,-0.0247,0.1976,1405.8122,0.156523,-456.36464,-456.35362,-456.352675,-456.401791,36.954,-1776.58465553,-1786.555146031,-1797.22342654,-1649.770106702
gdb_111926,CCC1C=C2CC3C1C23,3.86931,1.18964,1.10156,0.9932,89.76,-0.2065,-0.0272,0.1793,1207.5887,0.182996,-349.857011,-349.849107,-349.848163,-349.889332,31.901,-2028.602937583,-2042.3083616521,-2054.16326168,-1886.5148196951
gdb_84148,CC1N=C(N)OC1C=O,2.27257,1.60463,1.13038,1.0611,70.31,-0.2291,-0.0309,0.1982,1106.0362,0.135769,-455.176724,-455.168048,-455.167103,-455.210488,31.932,-1659.0082942,-1668.672560309,-1678.154848808,-1543.439334161
gdb_60946,CN(C=O)C1C2CCC12,2.98074,1.23217,1.0977,3.9554,79.67,-0.2364,0.0276,0.2641,1189.0653,0.171565,-403.139681,-403.130963,-403.130019,-403.173302,32.497,-1920.700882506,-1933.005706487,-1944.26761051,-1785.549876613
gdb_25067,C#CCc1c[nH]c(=O)[nH]1,3.70753,1.03534,0.8522,3.8334,73.14,-0.1951,0.0282,0.2233,1292.7052,0.112796,-416.833109,-416.824688,-416.823744,-416.866736,31.192,-1580.405261842,-1588.4530647671,-1596.749988765,-1478.377318514
gdb_10593,OC1CC1(C=O)C#C,3.35827,1.70838,1.35665,2.2258,66.48,-0.2413,-0.0414,0.1999,904.6811,0.104364,-382.501034,-382.493208,-382.492264,-382.532788,29.42,-1436.7483714541,-1444.28098949,-1451.985544992,-1343.0324123401
gdb_111250,OCC1C2OCOC1C2,2.65785,1.54716,1.45832,2.4868,69.65,-0.2437,0.0756,0.3193,1000.6647,0.161638,-460.127251,-460.119695,-460.118751,-460.159341,30.031,-1788.4960313681,-1800.640840554,-1811.309748572,-1658.865849657
gdb_105060,COC1(CC1)C1(C)CN1,2.52225,1.34612,1.15573,2.1369,81.82,-0.233,0.0733,0.3063,1204.7069,0.19216,-404.292136,-404.282245,-404.281301,-404.327183,37.283,-2016.0251471871,-2029.3710085991,-2041.818904632,-1868.3980073561
gdb_132907,Cc1coc(=O)nc1F,3.1736,1.42867,0.99121,5.7408,63.93,-0.2655,-0.0733,0.1922,1086.9843,0.088289,-497.914967,-497.907422,-497.906477,-497.947446,27.323,-1410.8071493941,-1417.6269172061,-1424.7372216851,-1321.3130708321
gdb_30762,NC1=COC(C[NH3+])=C1[O-],2.17766,1.0337,0.70415,2.4297,77.32,-0.2132,-0.0767,0.1365,1571.8642,0.131821,-455.153188,-455.141821,-455.140877,-455.192255,38.314,-1644.2392423761,-1652.214881766,-1661.697797774,-1531.997962564
gdb_54724,CC(=O)C1C2C3CC3N12,2.97046,1.40459,1.37344,1.7514,74.81,-0.2305,-0.0202,0.2103,1034.1189,0.14613,-401.864062,-401.855901,-401.854957,-401.896963,31.192,-1748.0900993491,-1758.9673403551,-1769.043252368,-1625.8582487481
gdb_78155,CN1C2C1C(=O)NC2=O,2.11751,1.8484,1.0639,2.758,67.8,-0.254,-0.0372,0.2167,1084.602,0.11344,-453.985096,-453.977564,-453.97662,-454.017147,28.508,-1539.102619462,-1547.707650379,-1556.0045743771,-1435.829698278
gdb_72367,CC12NC=NC1CC2=O,2.44374,1.736,1.47063,1.5785,72.73,-0.2219,-0.031,0.1909,967.2846,0.136192,-418.028898,-418.020885,-418.019941,-418.061518,30.413,-1702.922001529,-1713.0029336141,-1722.485849622,-1586.891194866
gdb_2028,CC1CC2(CO2)C1,7.10062,1.6816,1.5918,1.9269,64.62,-0.2566,0.0786,0.3352,831.7555,0.147951,-309.691463,-309.684523,-309.683579,-309.722221,26.403,-1596.082946698,-1606.8371959401,-1616.321366966,-1484.383207153
gdb_26159,CC(O)C1=C(N)NC=C1,2.55597,1.43825,0.96284,1.5754,78.96,-0.1786,0.05,0.2286,1219.9598,0.160437,-419.240936,-419.231824,-419.230879,-419.274525,35.126,-1835.635134957,-1846.8035401391,-1857.471820648,-1706.841422743
gdb_121132,CC1(C)OCC1CCO,3.02308,0.83942,0.78282,1.9977,81.83,-0.2397,0.0757,0.3155,1584.9335,0.203335,-425.412929,-425.40227,-425.401326,-425.449004,38.781,-2103.7521604051,-2117.504647649,-2130.545539687,-1950.136702187
gdb_39716,C1OC11C2C3C1N=CN23,3.57753,1.78439,1.57471,3.0461,67.74,-0.2467,-0.0147,0.2319,855.0432,0.11416,-416.729017,-416.722858,-416.721914,-416.759375,25.09,-1515.0865950141,-1524.5538232971,-1532.850747295,-1411.0073247651
gdb_97964,C(C#CCOC(=O)N)O,5.86991,0.50699,0.4838,3.0084,72.15,-0.2576,0.0262,0.2839,2174.3132,0.121877,-475.020108,-475.009688,-475.008743,-475.058194,34.785,-1573.001283151,-1580.68262082,-1589.571913314,-1466.881981143
gdb_128360,CNc1nc(on1)C=O,7.01502,0.88529,0.7908,4.3542,68.96,-0.2427,-0.0911,0.1516,1367.8424,0.100573,-470.007292,-469.998912,-469.997968,-470.040874,28.76,-1404.426637882,-1411.610360914,-1419.314288907,-1308.491806944
gdb_41079,C1OC2C3C4C5N4C3C125,4.193,1.85037,1.65146,1.3818,69.82,-0.2308,0.0565,0.2873,821.1379,0.126691,-400.601264,-400.595674,-400.59473,-400.630901,24.085,-1583.5246090811,-1594.238070238,-1603.127990241,-1472.6155308761
gdb_112732,COC1CC(C)C1(C)C,2.34196,1.18604,1.00166,0.9595,89.62,-0.242,0.0813,0.3233,1384.6989,0.226439,-389.485536,-389.474675,-389.473731,-389.520774,40.748,-2285.6469392171,-2301.05040264,-2315.277286688,-2118.391317866
gdb_126735,CCn1ccc(n1)C=O,3.36358,1.06252,0.85464,5.4431,79.46,-0.2437,-0.0436,0.2001,1345.4701,0.136544,-418.044191,-418.035688,-418.034743,-418.078475,30.342,-1712.5184966661,-1722.2919493411,-1731.77423784,-1597.5318649791
gdb_39323,C1OC2C3NC3CNC12,2.49842,1.96377,1.39655,3.1371,73.29,-0.2187,0.0581,0.2767,966.5579,0.163627,-419.150212,-419.143174,-419.142229,-419.181767,28.549,-1778.7050084411,-1791.174867289,-1801.843147798,-1648.634942921
gdb_105632,CCC1(NCC1N)C#N,2.02711,1.45404,1.15547,3.7872,79.66,-0.2488,0.0242,0.273,1193.1774,0.17147,-399.316791,-399.30708,-399.306136,-399.351323,35.811,-1870.9638916571,-1882.644971692,-1893.906875715,-1736.024356297
gdb_121702,CCNCC(=O)OC=N,5.41834,0.63346,0.6095,1.1684,76.29,-0.2333,-0.0249,0.2084,1862.5185,0.157549,-456.367748,-456.35744,-456.356496,-456.404665,35.166,-1778.5349535021,-1788.952230411,-1799.621138429,-1651.573567568
gdb_111333,CCC1N2CC2C11CO1,2.55142,1.40169,1.06956,2.3371,78.78,-0.2335,0.0767,0.3102,1197.9232,0.170223,-403.078169,-403.06959,-403.068646,-403.111472,32.792,-1882.101548898,-1894.4935966301,-1905.755500653,-1746.750995143
gdb_102159,[NH3+]CC(CC#C)C([O-])=O,2.49267,1.11178,0.86076,6.3178,73.93,-0.2492,0.0231,0.2723,1352.8237,0.146588,-439.084585,-439.07498,-439.074036,-439.119567,35.0,-1749.7944137931,-1759.7649042941,-1769.840816307,-1628.6123857491
gdb_6468,C1C(=O)CC1(CO)O,3.96546,1.37687,1.25679,3.7632,61.18,-0.2389,-0.019,0.2199,984.77,0.127926,-420.877294,-420.869091,-420.868147,-420.909989,30.635,-1535.8364351171,-1544.908960239,-1553.799507751,-1429.083976528
gdb_90961,CC1CC2N3CC2(O)C13,2.65165,1.69053,1.41439,1.5948,78.47,-0.2394,0.0713,0.3107,1016.6139,0.172343,-403.097817,-403.090011,-403.089066,-403.129635,31.593,-1894.4308457301,-1907.3079579191,-1918.569234433,-1758.14844111
gdb_21772,c1[nH]c(=O)c(=O)on1,3.34892,2.53511,1.44287,5.5959,51.72,-0.2817,-0.079,0.2027,750.848,0.060965,-450.610187,-450.604025,-450.603081,-450.640858,22.133,-1071.701285794,-1076.721985303,-1082.054556785,-1003.175420467
gdb_130375,C(=Nc1c(n[nH]n1)N)N,3.52485,1.09575,0.83848,2.8471,76.98,-0.1865,-0.0071,0.1794,1295.2013,0.115102,-446.317407,-446.308801,-446.307856,-446.350889,31.336,-1425.880543083,-1433.810374316,-1442.106670805,-1322.785206946
gdb_39766,C1C2C1C1CC2C11CO1,2.95641,1.85061,1.50279,1.8428,78.17,-0.2551,0.086,0.3411,937.4339,0.161492,-385.825257,-385.818619,-385.817674,-385.855797,28.534,-1872.3437839481,-1885.0659014141,-1895.734181923,-1742.2530106311
gdb_59383,CC(C)C1CC(O1)C=O,4.20176,0.82422,0.78756,3.0406,79.54,-0.2452,-0.0326,0.2125,1527.7992,0.179844,-424.224042,-424.21402,-424.213076,-424.260033,35.793,-1985.5664878361,-1997.9415928251,-2009.796492853,-1845.2692806341
gdb_60772,CN(C=O)C(=O)OC=N,4.46724,0.89461,0.74886,1.9723,67.87,-0.2783,-0.0397,0.2385,1418.6908,0.111161,-491.143581,-491.134299,-491.133355,-491.17856,31.228,-1501.877530564,-1509.383793222,-1517.68071722,-1400.18593206
gdb_108902,CCC1=CN(CC1)C=O,3.59024,0.91145,0.7704,4.1043,87.9,-0.2035,0.0021,0.2056,1512.9008,0.171396,-403.195596,-403.186244,-403.1853,-403.230709,33.391,-1955.7880482411,-1967.695031516,-1978.956935539,-1821.573285776
gdb_119713,CCOC12COC1C2C,3.06279,1.03282,0.90303,2.1498,79.4,-0.2298,0.0748,0.3046,1401.4829,0.180346,-424.173348,-424.163709,-424.162765,-424.208341,35.26,-1953.75554659,-1966.3709875261,-1978.225887554,-1812.8320854061
gdb_55277,CC(=O)C1OCC1(C)O,2.46294,1.37348,1.11059,1.3045,71.67,-0.2397,-0.0205,0.2191,1166.8581,0.155397,-460.163784,-460.15387,-460.152926,-460.19899,35.802,-1811.4208176651,-1822.085960629,-1832.754868647,-1683.745953998
gdb_10159,OCCC(C=O)C#N,2.54994,1.29502,0.90234,2.4939,62.9,-0.2797,-0.0535,0.2261,1208.0351,0.116433,-399.810058,-399.800915,-399.79997,-399.84512,30.252,-1481.7169214121,-1489.31103533,-1497.607959328,-1383.083174265
gdb_34951,N#CC1C2CN3C2CC13,3.62853,1.52949,1.3423,4.0632,75.55,-0.2481,0.0262,0.2743,964.4395,0.13952,-380.829698,-380.823236,-380.822292,-380.860475,26.467,-1714.598061492,-1725.6528875451,-1735.135803553,-1597.666779414
gdb_7681,CC1(C)C2OC(=N)C12,4.19938,1.6003,1.52648,2.8661,70.39,-0.2548,0.0193,0.274,909.0235,0.141198,-363.840774,-363.833067,-363.832123,-363.8723,29.55,-1637.3247207051,-1647.5976705441,-1657.081214061,-1523.357163634
gdb_130737,C#CCn1c(=O)[nH]nn1,3.13537,1.27482,1.02051,0.2781,65.1,-0.2565,-0.0294,0.2272,1115.3849,0.089116,-448.883358,-448.875422,-448.874478,-448.91695,28.16,-1314.728618895,-1321.302403179,-1328.413335167,-1225.433460686
gdb_9400,CC(OCCO)C=O,4.24488,0.97929,0.82709,2.0866,65.61,-0.2614,-0.0344,0.2271,1351.3997,0.150341,-422.071196,-422.061572,-422.060628,-422.106763,32.885,-1657.1690653211,-1667.1270056421,-1677.203545164,-1538.8478508081
gdb_37992,C1C2C=C3C=C1C1C3N21,4.54303,1.36498,1.11257,1.2777,115.93,-0.1658,-0.1282,0.0376,1066.3108,0.12376,-363.542367,-363.535298,-363.534354,-363.573662,28.254,-1683.2420642711,-1693.0280671261,-1701.917987129,-1573.6294196601
gdb_99340,CNC(=O)CCCC#C,6.06273,0.54254,0.51916,3.7718,83.75,-0.2462,0.0307,0.2769,2111.4169,0.16834,-403.153812,-403.14282,-403.141876,-403.191836,37.766,-1929.568212185,-1940.4460807,-1951.707984723,-1797.180128419
gdb_119603,OCCC12OC1CC=C2,4.39437,0.92214,0.84035,1.969,76.26,-0.2452,0.0016,0.2467,1394.1463,0.158912,-423.010285,-423.001696,-423.000751,-423.04395,32.44,-1851.7746664371,-1863.271886335,-1873.940166844,-1723.3888350731
gdb_2972,CC(C#N)C1CC1,4.25866,1.95067,1.43591,4.0273,64.7,-0.3001,0.0365,0.3366,850.947,0.136666,-288.648476,-288.64097,-288.640026,-288.680157,27.095,-1557.179898734,-1566.690425138,-1575.581600159,-1452.692747635
gdb_34161,C#CC12CN3C4C(C14)C23,3.93185,1.57398,1.38526,1.1951,78.11,-0.2228,0.0316,0.2544,935.6538,0.124978,-363.479175,-363.472613,-363.471669,-363.50986,27.393,-1643.588515543,-1653.6926654611,-1662.582585464,-1533.5930904421
gdb_100841,COC(C)C(O)CC=O,2.95915,0.80874,0.73455,4.3559,76.68,-0.2387,-0.0147,0.224,1620.1257,0.17847,-461.362699,-461.351655,-461.350711,-461.399866,38.391,-1935.8991504861,-1947.632313768,-1959.487213796,-1796.083870196
gdb_34237,N#CC12CC3CC1NC23,3.31029,1.58789,1.37,5.3302,76.72,-0.2528,0.0219,0.2747,961.7079,0.139831,-380.842511,-380.835994,-380.83505,-380.873302,26.859,-1722.638334309,-1733.6586473671,-1743.141563375,-1605.7158373571
gdb_36245,N#CCC1C2C3CC1N23,4.32654,1.09902,1.03591,3.6117,74.78,-0.2582,0.029,0.2871,1160.0602,0.138063,-380.824684,-380.817394,-380.81645,-380.857169,27.915,-1711.451731366,-1721.986979967,-1731.469895975,-1595.59223466
gdb_80746,OC1C2OC(OC12)C#N,4.50377,1.1877,1.16934,2.2244,60.97,-0.2586,-0.0016,0.257,1036.0741,0.100547,-473.783925,-473.776383,-473.775438,-473.816316,27.826,-1425.1369449181,-1432.847148001,-1440.550448485,-1328.814940927
gdb_82088,[NH3+]C1C2CN2C1C([O-])=O,2.44527,1.71736,1.20448,6.4794,67.44,-0.2517,0.0139,0.2656,1027.2647,0.137478,-455.120705,-455.112824,-455.11188,-455.153474,30.12,-1623.855867529,-1634.0190032931,-1643.5019193011,-1507.6625360351
gdb_112469,OCC1CC(=O)CC=C1,3.23916,1.0527,0.84413,3.3747,78.0,-0.2367,-0.0114,0.2254,1351.8213,0.159247,-423.054838,-423.046018,-423.045074,-423.088787,32.82,-1879.7320749141,-1891.084340233,-1901.753248251,-1751.5244561061
gdb_40392,C1OC1C12CC1C1OC21,4.38306,1.18416,1.11071,1.5804,71.43,-0.2311,0.0538,0.2849,1106.2519,0.135186,-421.714736,-421.707401,-421.706456,-421.746857,28.753,-1666.6576289101,-1677.1646396061,-1686.646928105,-1550.6738854221
gdb_50551,O=CN1CCC1CC#N,2.25043,1.30392,0.86485,6.0406,74.57,-0.2538,0.0077,0.2616,1287.8444,0.136167,-418.032168,-418.023323,-418.022378,-418.066891,30.844,-1704.9739559591,-1714.532800556,-1724.015089055,-1590.262800723
gdb_116656,COC=NC(C)C1CO1,4.23176,0.70187,0.63079,3.1821,80.69,-0.2497,0.0172,0.2669,1783.4365,0.168019,-440.250089,-440.239736,-440.238792,-440.286888,35.724,-1853.307043415,-1864.5852626721,-1875.847166695,-1719.894237452
gdb_115570,CCC1OCC1(C)C=O,2.72459,1.07203,0.99596,3.1727,79.58,-0.2518,-0.0278,0.224,1334.2939,0.179877,-424.223923,-424.213825,-424.212881,-424.259573,36.074,-1985.4918142651,-1997.81922857,-2009.674128598,-1844.980626494
gdb_89705,CC1CC2(CC1O2)C=O,3.38753,1.24655,1.11717,2.6258,75.46,-0.2555,-0.0382,0.2173,1150.0818,0.158808,-423.018394,-423.010145,-423.009201,-423.051478,31.485,-1856.8631369181,-1868.5737098761,-1879.2426178941,-1728.112722825
gdb_60670,CC(C=O)(C#C)C1CO1,2.12319,1.38171,1.24546,1.3999,74.15,-0.2566,-0.0355,0.221,1122.0303,0.131513,-421.76849,-421.758848,-421.757903,-421.803288,34.512,-1700.3887476961,-1709.448095129,-1718.930383628,-1586.084845801
gdb_104017,COC1(C)CC2CC1O2,2.99688,1.42494,1.27503,2.5368,77.69,-0.2363,0.0854,0.3217,1099.8279,0.18213,-424.193046,-424.184487,-424.183543,-424.225807,33.583,-1966.1162188721,-1979.4093695281,-1991.264269556,-1823.7921576
gdb_128935,c1c(nn[nH]1)NCC#N,7.58024,0.75349,0.69139,5.4929,69.23,-0.2277,-0.0112,0.2165,1488.653,0.102898,-429.04203,-429.034086,-429.033142,-429.075797,27.94,-1402.025788448,-1409.483105404,-1417.187033397,-1306.102880181
gdb_39743,C1CC11C2C3C1CCN23,3.12014,1.66352,1.49079,1.4087,81.63,-0.2294,0.0949,0.3242,977.0195,0.173631,-365.961209,-365.954259,-365.953315,-365.9922,29.254,-1945.3839490211,-1958.7988364231,-1970.060740446,-1808.8386181301
gdb_111117,CCC1C2OC1C1OC21,3.46079,1.2715,1.16999,0.2764,73.33,-0.2399,0.0711,0.311,1131.6954,0.159697,-422.961535,-422.953993,-422.953049,-422.993617,30.048,-1821.1836026871,-1833.3378245081,-1844.0067325261,-1691.804424576
gdb_10694,CC(O)C1(CO1)C#N,2.9025,1.92781,1.35117,2.5612,61.62,-0.29,-0.0049,0.2851,907.7086,0.11707,-399.786396,-399.778215,-399.777271,-399.818886,29.745,-1466.8688034541,-1475.06658103,-1483.364132537,-1366.621103159
gdb_18576,CC1CC2N=COC12,3.54861,2.16909,1.71616,1.7051,66.91,-0.2422,0.02,0.2622,808.8807,0.144268,-363.870106,-363.863319,-363.862375,-363.90132,26.046,-1655.730814693,-1666.581072812,-1676.064616329,-1541.567474814
gdb_89450,CC1OC2(C)CC=CC12,2.28596,1.81166,1.29717,1.4087,83.14,-0.2383,0.0199,0.2582,1081.3489,0.182562,-387.102121,-387.093677,-387.092733,-387.134684,33.472,-2045.7358158101,-2059.10175751,-2070.956657538,-1903.543531428
gdb_13284,CCOCC1COC1,6.37199,0.85116,0.80192,2.1166,72.38,-0.2433,0.0841,0.3274,1466.9776,0.176101,-386.109508,-386.100407,-386.099462,-386.144605,31.317,-1817.5434229781,-1829.607283503,-1840.869187526,-1685.812341135
gdb_14476,OC12C3CC1(O)CC23,2.86609,2.35946,1.98121,1.6692,63.96,-0.2284,0.0663,0.2947,765.3187,0.129994,-383.677101,-383.669975,-383.669031,-383.707925,28.174,-1546.8893786431,-1556.638358467,-1565.528905979,-1439.218874387
gdb_133537,C1C(CO1)(C(F)(F)F)N,2.48044,1.43496,1.29546,1.6858,53.5,-0.2601,0.0573,0.3174,999.9274,0.108954,-585.423114,-585.414646,-585.413702,-585.456786,30.629,-1399.1932128221,-1407.210267806,-1415.507191804,-1296.9952145551
gdb_111565,COC1C2CC3C2OC13,3.25764,1.50619,1.27823,0.8804,74.19,-0.2318,0.0731,0.3049,1041.3574,0.160785,-422.96551,-422.958217,-422.957273,-422.997372,28.963,-1823.6779509621,-1835.9884225241,-1846.657330542,-1694.160720871
gdb_114755,OCC1CC2NC2C1O,2.28251,1.4843,1.12235,2.9077,73.76,-0.2383,0.0616,0.2999,1147.406,0.17215,-440.254827,-440.246032,-440.245088,-440.288263,33.719,-1856.280181057,-1868.536059336,-1879.797963359,-1720.757062327
gdb_101110,OCC(O)C12CN(C1)C2,3.54674,1.03066,0.93265,0.9192,74.74,-0.2328,0.0492,0.2819,1301.4858,0.171438,-440.190885,-440.182212,-440.181268,-440.224668,33.179,-1816.1560005791,-1828.488434956,-1839.750338979,-1680.850627472
gdb_90276,CC1CC2=C(COC2)C1,4.09116,1.09801,0.90716,1.9764,84.9,-0.2184,0.0301,0.2485,1325.7142,0.184355,-387.10992,-387.101566,-387.100622,-387.143016,31.917,-2050.6297585011,-2064.0521760111,-2075.907076039,-1908.7719364161
gdb_81768,CC12CC1C(O)C2(C)C,2.07347,1.67588,1.27906,1.3731,85.18,-0.242,0.0683,0.3104,1143.8549,0.203823,-388.27299,-388.263057,-388.262113,-388.306608,38.86,-2152.615031217,-2166.8237175041,-2179.864609542,-1997.713807058
gdb_75692,CC1C(=O)C2CN2C1=O,2.23216,1.98229,1.17524,1.2271,68.76,-0.2517,-0.0453,0.2064,1020.2027,0.123583,-437.909755,-437.901725,-437.900781,-437.942766,29.601,-1640.4296352371,-1649.611346925,-1658.501266928,-1531.381748726
gdb_116937,C1C(CO1)C#CCCO,7.52323,0.48075,0.47501,2.5843,82.01,-0.2481,0.0447,0.2928,2270.7646,0.157982,-422.967218,-422.957166,-422.956221,-423.005161,34.109,-1824.7497363341,-1835.3289105651,-1845.997191074,-1699.048388472
gdb_46699,O=C1COC2C3OC1C23,3.02918,1.86732,1.41537,3.332,63.85,-0.2421,-0.0404,0.2016,892.3229,0.113413,-457.718833,-457.71222,-457.711276,-457.750022,25.905,-1532.8953004341,-1542.077639631,-1550.374563629,-1429.441656658
gdb_112994,COC1CN(C=O)C1=O,3.81549,1.03157,0.85409,4.8937,69.37,-0.2476,-0.0455,0.202,1314.0202,0.122575,-475.042803,-475.033743,-475.032799,-475.077494,30.839,-1587.242599906,-1595.777349815,-1604.667269818,-1478.992904843
gdb_62759,CC1(C)C2CC(=O)OC12,3.55182,1.20734,1.17687,4.2131,75.19,-0.2644,0.0113,0.2756,1138.8419,0.15888,-423.066775,-423.058308,-423.057364,-423.099581,32.502,-1887.2226498471,-1898.7964258431,-1909.4653338611,-1758.2977882521
gdb_39756,C1OC11C2C3OCC1C23,3.33972,1.64472,1.46979,0.8975,70.68,-0.2371,0.086,0.3231,926.795,0.137164,-421.763839,-421.757246,-421.756302,-421.794683,27.026,-1697.4702033371,-1708.4428257111,-1717.925741719,-1580.685130856
gdb_82715,CN1C2CC3C2C1C3=O,2.41457,1.97996,1.53101,2.6236,75.61,-0.2077,-0.0218,0.186,936.7243,0.148379,-401.906475,-401.899071,-401.898127,-401.938258,29.05,-1774.704638566,-1786.0569038851,-1796.132815898,-1651.7712329031
gdb_17251,OCC12OC3CC1C23,4.56014,1.67811,1.63051,1.9913,63.61,-0.2356,0.0664,0.302,842.3963,0.130826,-383.663135,-383.656336,-383.655392,-383.69428,26.307,-1538.1255879491,-1548.079763216,-1556.970310728,-1430.656514082
gdb_108580,CCC12COCC1C2C,2.43089,1.33557,1.1637,1.5667,85.21,-0.2418,0.0811,0.3229,1229.4306,0.206262,-388.292771,-388.283427,-388.282482,-388.326597,35.67,-2165.0277867461,-2179.6060758341,-2192.646340363,-2010.257084459
gdb_26868,CC1=C(N)OC(=N)C=N1,3.04427,1.47343,0.99978,4.7954,82.14,-0.1961,-0.0474,0.1486,1140.6554,0.12434,-434.098771,-434.090307,-434.089363,-434.131892,31.705,-1598.163766542,-1607.072511815,-1615.962431818,-1488.824715855
gdb_46848,O=C1OCC2OC1C=C2,2.88777,1.89697,1.52992,4.1482,64.63,-0.2444,-0.0249,0.2196,873.6268,0.114812,-457.788187,-457.781674,-457.780729,-457.819081,25.719,-1576.4155596201,-1585.6606497171,-1593.956946206,-1472.7768006891
gdb_85625,OC1CC(=CC1=O)C#N,3.79576,1.07168,0.85876,1.4004,73.23,-0.2697,-0.1051,0.1647,1239.0833,0.101069,-436.729462,-436.721543,-436.720599,-436.762392,28.815,-1527.6367750141,-1535.111034713,-1542.814962706,-1431.9090220461
gdb_111426,OCC1C2NC2C1CO,1.93497,1.5255,0.98624,1.6133,74.8,-0.2256,0.0756,0.3012,1236.6585,0.170811,-440.218352,-440.209004,-440.20806,-440.252698,34.561,-1833.391790282,-1845.3006560841,-1856.562560107,-1698.4397047421
gdb_99318,OCC(=O)CCC1CO1,5.69119,0.59625,0.56151,2.5763,72.96,-0.2682,-0.0269,0.2414,1920.7951,0.156438,-460.154254,-460.144336,-460.143392,-460.191501,34.31,-1805.4406568951,-1816.1032898231,-1826.772197841,-1679.0465390971
gdb_70446,CC12OC1CC2C1CC1,2.89044,1.24072,1.01802,1.7071,82.72,-0.2409,0.0878,0.3286,1257.1149,0.181815,-387.046896,-387.038147,-387.037203,-387.08044,33.746,-2011.0816312851,-2024.25618274,-2036.111082768,-1869.504933232
gdb_90545,CC1CC2C1CN2C=O,3.24018,1.10777,1.04283,4.4169,81.14,-0.2358,0.0282,0.264,1247.6131,0.171644,-403.146962,-403.138384,-403.13744,-403.181182,31.938,-1925.269775535,-1937.662450776,-1948.924354799,-1790.4946475331
gdb_375,CCC(O)C#N,7.1361,2.21726,1.80468,3.3465,50.37,-0.3028,0.0117,0.3145,670.8765,0.107081,-286.50404,-286.497024,-286.49608,-286.534653,24.136,-1234.059826909,-1241.210919473,-1248.323733988,-1151.144552703
gdb_100976,CCC(O)C1(O)CC1C,2.42045,1.05231,0.98423,2.0289,82.16,-0.2508,0.0638,0.3146,1405.9995,0.203058,-425.417973,-425.407193,-425.406249,-425.453484,40.384,-2106.9173158011,-2120.593874456,-2133.634766494,-1952.947942507
gdb_130455,[NH3+]CCC1=NOC([O-])=N1,3.36076,1.11718,0.87045,7.7775,67.13,-0.2418,0.0063,0.2481,1279.2796,0.126168,-471.22915,-471.221074,-471.22013,-471.262265,29.842,-1543.3019096901,-1552.453500946,-1561.3434209491,-1433.7030702771
gdb_77439,CC12OC(=N)C1(C)C2O,2.35502,1.53847,1.23058,3.3648,74.57,-0.2436,0.0238,0.2674,1092.2536,0.145237,-439.063095,-439.053777,-439.052833,-439.096652,34.566,-1736.309245383,-1746.4598309671,-1756.53574298,-1614.233017014
gdb_44428,O=C1NC2C3CCC12O3,3.65191,1.44706,1.42052,3.3134,69.5,-0.2599,-0.0166,0.2433,949.6916,0.125462,-437.782305,-437.775576,-437.774631,-437.813272,27.304,-1560.4536131871,-1570.451714084,-1579.341006578,-1450.12309828
gdb_60327,CC(C)CNC(=N)C=O,3.75287,0.73684,0.68817,3.5514,82.84,-0.234,-0.0678,0.1662,1706.784,0.180359,-420.428193,-420.417408,-420.416464,-420.464914,38.165,-1952.7979678561,-1964.6936559691,-1976.5485559971,-1812.5986520581
gdb_36992,C(OC1COC1)C1CO1,6.26906,0.65849,0.62463,2.7005,72.96,-0.2496,0.0654,0.315,1757.3042,0.157797,-460.094887,-460.085842,-460.084898,-460.130631,31.468,-1768.1873300921,-1779.397778377,-1790.066686395,-1640.850066267
gdb_23191,ON=C1CC2OC12C#N,2.69616,1.36043,0.9863,4.3125,68.53,-0.2729,-0.0346,0.2383,1127.0988,0.087695,-452.659428,-452.651653,-452.650709,-452.692001,28.574,-1335.085638364,-1341.761079106,-1348.872011094,-1245.51123865
gdb_92807,OC1CC=C2C3NC3C12,2.92902,1.7771,1.41572,3.0173,77.49,-0.2334,0.0025,0.2359,952.2852,0.149686,-401.878938,-401.871955,-401.871011,-401.909977,29.02,-1757.4249232331,-1769.0413698411,-1779.117281854,-1634.0246508741
gdb_128024,CN=CNc1conn1,4.91462,0.92882,0.78498,4.177,73.29,-0.226,-0.0352,0.1908,1385.9285,0.112491,-450.101067,-450.092885,-450.091941,-450.134387,29.278,-1451.000355862,-1459.1968784201,-1467.493802418,-1348.163553433
gdb_130938,c1c(cn[nH]1)CCC=O,6.11685,0.67376,0.64009,2.2966,75.54,-0.2387,-0.0231,0.2156,1669.7532,0.136786,-418.036597,-418.027981,-418.027037,-418.072029,30.074,-1707.75319332,-1717.4557374781,-1726.938653486,-1593.486941965
gdb_77325,CC1C(OCC1=O)C#N,2.44921,1.33527,1.19504,3.2105,68.66,-0.2626,-0.0453,0.2173,1102.8257,0.123587,-437.915724,-437.907226,-437.906281,-437.949459,30.522,-1644.1752364581,-1653.063273934,-1661.952566428,-1535.581666463
gdb_80363,CC1C2CC(N)(C#N)C12,2.26861,1.69201,1.18851,2.9917,79.54,-0.2649,0.0297,0.2946,1093.5374,0.15984,-382.049668,-382.040902,-382.039958,-382.082615,33.762,-1852.288596308,-1863.6747471131,-1874.343655131,-1723.348046988
gdb_15876,CC1CC(O)C1C=O,2.23926,2.13356,1.24097,4.2173,68.34,-0.239,-0.0165,0.2224,998.9944,0.15195,-384.935387,-384.926672,-384.925727,-384.968933,31.479,-1708.623548303,-1719.152521814,-1729.228433827,-1589.290161773
gdb_96906,CN=C1OC2(CC12)C#N,3.96831,1.07273,0.9338,3.005,75.84,-0.2744,-0.0238,0.2506,1240.3645,0.111661,-416.781019,-416.772756,-416.771812,-416.814396,29.739,-1547.7183180321,-1555.865267379,-1564.162191377,-1445.533497454
gdb_116224,OCC1CCCC11CO1,2.20854,1.43972,0.97221,2.2814,78.04,-0.256,0.0736,0.3296,1254.2699,0.182881,-424.214839,-424.205918,-424.204974,-424.249085,33.91,-1979.7915225091,-1992.857514907,-2004.712414935,-1838.399312102
gdb_94243,CC1OCC1(O)CC=O,3.21348,1.11873,1.03405,2.6416,71.56,-0.2481,-0.0438,0.2043,1226.6923,0.15636,-460.156797,-460.147365,-460.146421,-460.191567,34.305,-1807.0364122821,-1818.0040145841,-1828.672922602,-1679.087954691
gdb_43711,O=C1CC2(O1)C1CC2N1,4.74869,1.2163,1.09471,3.3606,69.36,-0.2512,0.0042,0.2554,1081.2402,0.125605,-437.83814,-437.831315,-437.830371,-437.869495,27.065,-1595.4905782021,-1605.428438235,-1614.318358238,-1485.403536787
gdb_79519,CC1C2C3CC2C3C1O,2.99917,1.55847,1.27953,1.333,81.95,-0.2577,0.0679,0.3256,1067.2479,0.184355,-387.054683,-387.046892,-387.045948,-387.086645,31.707,-2015.9680438681,-2029.7437489451,-2041.598648973,-1873.398626577
gdb_87060,CN1CC1(C#N)C1CC1,2.50956,1.35098,1.10695,2.869,81.08,-0.2499,0.0169,0.2668,1189.8974,0.158541,-382.03929,-382.030209,-382.029265,-382.073201,33.727,-1845.776307906,-1856.9647933761,-1867.633701394,-1717.440677262
gdb_92286,CC1CC2CC=CCC12,2.45595,1.58831,1.27566,0.3184,89.26,-0.2344,0.027,0.2614,1126.4138,0.208253,-351.165488,-351.157167,-351.156223,-351.19841,33.481,-2221.832411462,-2237.0532697661,-2250.094161804,-2066.7504647111
gdb_112505,CC1C(CO)CC1C#C,2.08672,1.2345,1.0966,1.018,84.07,-0.2504,0.0478,0.2982,1266.5807,0.180727,-387.042262,-387.032287,-387.031343,-387.076963,37.3,-2008.173754579,-2020.5789800001,-2032.433880028,-1867.323084439
gdb_118075,COC(C)C(O)CCO,2.72731,0.79103,0.69793,1.2401,79.09,-0.2512,0.0754,0.3266,1724.4619,0.202463,-462.548674,-462.537039,-462.536095,-462.586197,40.903,-2052.2575168471,-2065.396927798,-2078.437819836,-1899.294667989
gdb_49211,C1C=C(COC1=O)C=O,4.49822,1.02587,0.85068,3.6117,70.84,-0.2707,-0.0752,0.1955,1261.4869,0.112165,-457.817739,-457.809668,-457.808724,-457.851785,28.494,-1594.9597055881,-1603.227136663,-1611.524060661,-1493.298855025
gdb_127528,CN1N=C(OC1=N)C#C,4.01976,1.17586,0.91502,1.4061,79.48,-0.2136,-0.0439,0.1697,1205.3732,0.099877,-432.841354,-432.832867,-432.831923,-432.875334,30.096,-1436.974902203,-1444.092109281,-1451.796037274,-1341.545843519
gdb_51157,O=COC12CC1CC2=O,3.14219,1.24965,0.98385,4.9348,67.96,-0.2604,-0.033,0.2274,1160.4569,0.110667,-457.765831,-457.757691,-457.756746,-457.799682,29.102,-1562.3869684161,-1570.6111013701,-1578.907397859,-1460.6037535981
gdb_126526,CCCc1cc(n[nH]1)O,5.31833,0.74373,0.69414,2.5307,78.96,-0.2144,0.0298,0.2441,1652.7441,0.160214,-419.242704,-419.233479,-419.232534,-419.277787,33.728,-1836.7445708691,-1847.8420675341,-1858.510348043,-1708.8883571011
gdb_120585,CCOC1CC1(C)C#C,3.10892,0.87381,0.8557,0.8612,87.2,-0.2266,0.054,0.2806,1508.4745,0.178883,-387.042167,-387.03169,-387.030745,-387.077786,38.452,-2008.1141412241,-2020.2043571271,-2032.058629646,-1867.839524346
gdb_130609,C#Cc1cc(=O)cno1,3.73811,1.2396,0.9309,3.1048,75.71,-0.2565,-0.0829,0.1736,1137.9328,0.07645,-435.440243,-435.432945,-435.432001,-435.472243,27.079,-1346.491869457,-1352.578706757,-1359.09664274,-1263.551494891
gdb_67638,CC12C3C4CC(CN13)C24,3.24326,1.75373,1.58389,1.3334,81.35,-0.2277,0.0868,0.3145,946.8797,0.173702,-365.968478,-365.961625,-365.960681,-365.999224,28.999,-1949.9453119421,-1963.4210677171,-1974.68297174,-1813.2462413461
gdb_66844,OC12C3N4CC1C4C23O,2.73559,1.9705,1.47766,1.1725,67.23,-0.2107,0.0634,0.2741,896.6169,0.124331,-437.76791,-437.7609,-437.759955,-437.798807,28.733,-1551.420621132,-1561.242392,-1570.131684494,-1441.0461805951
gdb_129182,N=C1NCC2=C1N=NO2,2.14518,1.9267,1.02259,3.6287,74.28,-0.2402,-0.0767,0.1635,1058.1346,0.089873,-448.939516,-448.931738,-448.930794,-448.97214,28.027,-1349.968269317,-1356.641200023,-1363.752132011,-1260.065682396
gdb_118406,CCN=C(CO)OCC,1.90508,1.02002,0.70492,1.4202,82.97,-0.2413,0.0258,0.2671,1684.3011,0.191488,-441.488662,-441.477356,-441.476411,-441.527067,39.074,-2002.6711281581,-2015.128436826,-2027.57570535,-1856.8951398771
gdb_48257,C1CC1N(CC#N)C=O,1.94742,1.42987,0.94932,3.4971,74.66,-0.2542,-0.0005,0.2537,1240.7523,0.135588,-418.015273,-418.006332,-418.005388,-418.050021,31.797,-1694.372191404,-1703.870795137,-1713.353711145,-1579.6767238931
gdb_96138,CC1COCC2CC1C2,2.42191,1.66548,1.2478,1.162,84.59,-0.2453,0.0801,0.3254,1118.5966,0.208583,-388.288162,-388.280097,-388.279153,-388.320152,33.143,-2162.1355977651,-2177.516470864,-2190.557362902,-2006.212788954
gdb_106954,OCC12COC(=O)C1N2,4.22013,1.10981,0.99456,2.8096,64.7,-0.2723,-0.0109,0.2614,1163.428,0.125496,-475.030037,-475.022141,-475.021197,-475.062968,29.236,-1579.2318200121,-1588.496990397,-1597.3869104,-1469.877709109
gdb_6878,CC1C(C#N)C1(C)C,2.69734,1.67215,1.42545,4.2762,76.69,-0.2758,0.0335,0.3093,1000.1125,0.1639,-327.947219,-327.938038,-327.937094,-327.980383,33.623,-1840.4531490591,-1851.5788836291,-1862.248419156,-1714.3985136301
gdb_67047,CC12CCC3C(O1)C23O,2.1258,2.03576,1.58963,0.9608,73.69,-0.2188,0.0635,0.2823,960.7468,0.159187,-422.9975,-422.989549,-422.988604,-423.029296,32.005,-1843.7519638721,-1855.6495345121,-1866.3178150211,-1714.1933181871
gdb_132763,Cc1c(ccnc1O)F,2.35443,1.80047,1.02671,0.2604,71.26,-0.2364,-0.0144,0.222,1071.4919,0.113104,-461.991696,-461.983965,-461.983021,-462.024147,29.046,-1595.2885203041,-1603.7693044391,-1612.066228437,-1492.6619333901
gdb_116390,CCC1NCCOC1=N,2.47511,1.37048,0.92774,3.0464,80.92,-0.2332,0.0236,0.2568,1297.8926,0.184501,-420.417261,-420.408293,-420.407349,-420.451342,33.815,-1945.938039468,-1958.9739114341,-1970.828811462,-1804.08209991
gdb_74058,CC1=CC(=O)C(N1)(C)C,2.53533,1.39945,1.12872,4.9149,83.58,-0.2113,-0.021,0.1903,1186.3078,0.169558,-403.20829,-403.198698,-403.197754,-403.242152,36.114,-1963.753647487,-1975.510028602,-1986.771932625,-1828.753871263
gdb_22861,CC1C(=O)C=CC1=NO,3.2211,1.2401,0.93424,2.8494,78.78,-0.2469,-0.0776,0.1693,1197.976,0.123703,-437.885573,-437.877155,-437.876211,-437.918804,31.137,-1625.2552125991,-1634.1934507951,-1643.083370798,-1516.3453780681
gdb_97390,CN=COC12CC1CC2,5.1244,0.78687,0.7539,2.6286,84.61,-0.2456,0.0266,0.2723,1592.0368,0.169749,-403.111387,-403.102314,-403.101369,-403.145947,33.453,-1902.94614286,-1915.028201146,-1926.28947766,-1768.384367918
gdb_67784,CC12C=CC3C4C(C14)N23,2.75439,2.40207,1.67534,1.6878,77.95,-0.2149,0.0065,0.2215,855.3692,0.149541,-364.747078,-364.74062,-364.739676,-364.77729,27.858,-1811.357439256,-1823.3039555981,-1833.379867611,-1687.6942406261
gdb_14353,OC1CC2COC2C1,3.13751,2.11464,2.05396,2.5971,65.96,-0.2523,0.0717,0.324,784.68,0.156655,-384.936444,-384.929876,-384.928932,-384.966878,26.655,-1709.2868253161,-1721.1630606501,-1731.239600172,-1588.000630778
gdb_126749,CCn1cnc(n1)NC,4.85443,0.91694,0.81419,1.9274,80.4,-0.1966,0.0235,0.2201,1463.1173,0.161036,-415.418602,-415.409315,-415.408371,-415.45343,32.872,-1786.247039112,-1797.30500271,-1807.973910728,-1657.870620383
gdb_92512,CC1CC2CCC2C1=O,2.74293,1.45194,1.0984,2.7509,81.77,-0.23,-0.0136,0.2164,1172.5302,0.18365,-387.119095,-387.110673,-387.109729,-387.152375,32.511,-2056.3871535761,-2069.7669004741,-2081.621800502,-1914.6447931471
gdb_111009,COC1C2CC1(C)OC2,2.59385,1.4806,1.17205,1.9169,78.95,-0.2324,0.0887,0.3211,1150.2238,0.182154,-424.198533,-424.189815,-424.188871,-424.231639,33.655,-1969.5593607551,-1982.75273748,-1994.607637508,-1827.4517900881
gdb_52875,CC#CC1(CO1)C(C)O,2.03427,1.1609,0.92554,2.1796,80.96,-0.2501,0.0241,0.2742,1388.963,0.155375,-422.980878,-422.970283,-422.969339,-423.01786,37.141,-1833.3215092741,-1843.5599461181,-1854.228854136,-1707.017125263
gdb_19785,O=C1N2CC2C2CN12,3.12532,2.92771,1.86655,4.8078,60.09,-0.2479,-0.0087,0.2392,709.0591,0.10933,-378.68899,-378.683138,-378.682194,-378.718808,23.076,-1393.817343219,-1402.588036512,-1410.292592014,-1298.526336515
gdb_51856,O=COC1CNCC1=O,3.51578,1.0921,0.87222,5.1867,66.54,-0.2408,-0.0487,0.1921,1266.4375,0.124065,-475.050003,-475.041628,-475.040684,-475.083929,29.735,-1591.7606647061,-1600.7252582801,-1609.615178283,-1483.0309252581
gdb_52351,C(C=O)OCC#CC#N,8.65674,0.45073,0.43074,3.5786,77.96,-0.2737,-0.0605,0.2132,2295.8713,0.097416,-436.655208,-436.645534,-436.64459,-436.69194,31.204,-1481.0417217281,-1487.414703132,-1495.118631125,-1387.699757978
gdb_6769,CCCCNC(=O)C,5.64837,0.72257,0.70259,3.4518,77.23,-0.2396,0.039,0.2786,1704.46,0.187087,-366.31168,-366.301235,-366.300291,-366.349311,35.527,-1932.137234031,-1944.2462752041,-1956.101802741,-1795.2586958611
gdb_119046,CCCC1(CC)CC1C,1.76237,1.10535,0.84839,0.065,96.53,-0.2535,0.081,0.3345,1608.1839,0.250519,-353.561339,-353.549909,-353.548965,-353.598033,42.422,-2469.547236793,-2486.3713805921,-2501.78425665,-2290.090330446
gdb_86983,CC1CC(CCC#C)O1,4.27034,0.69008,0.66468,1.9752,85.68,-0.2459,0.0604,0.3064,1761.8615,0.180376,-387.050923,-387.041004,-387.04006,-387.086672,36.309,-2013.6086100281,-2026.0489759531,-2037.903875981,-1873.4155693201
gdb_9162,CCC(=O)C#CC=O,6.79483,0.75787,0.70577,3.0168,71.42,-0.2773,-0.0821,0.1952,1534.4495,0.103533,-382.533624,-382.524491,-382.523546,-382.569003,29.561,-1457.198889764,-1463.911353537,-1471.61528153,-1365.757650775
gdb_86155,CC1CC(O)C(=O)C=C1,2.85566,1.30296,0.94857,3.783,79.07,-0.2524,-0.0594,0.1929,1240.3152,0.159731,-423.070397,-423.061962,-423.061017,-423.103275,32.677,-1889.4954874451,-1901.089343729,-1911.757624238,-1760.615806498
gdb_97744,CCC#CC1C2CN1C2,5.85414,0.68343,0.6647,1.7336,91.39,-0.2248,0.0335,0.2583,1780.3579,0.171338,-365.906389,-365.897543,-365.896599,-365.941586,32.646,-1910.9839056411,-1923.2090359791,-1934.470940002,-1777.077877604
gdb_100696,CC#CC(O)C(O)CO,3.23338,0.76774,0.6514,0.9963,77.33,-0.2466,0.0358,0.2824,1724.8104,0.15532,-460.122286,-460.110891,-460.109947,-460.161204,38.912,-1785.3804491831,-1795.116251318,-1805.785159336,-1660.034898924
gdb_3282,O=C1NC2CCC12,5.44722,2.57433,2.09719,3.725,57.35,-0.2428,0.0286,0.2714,635.9149,0.115405,-324.582824,-324.577036,-324.576092,-324.612389,22.089,-1379.649445017,-1388.460298886,-1396.165481897,-1286.949422974
gdb_49956,C1C(N1C=O)(C#N)C#N,2.56785,1.3173,1.00539,1.9959,66.65,-0.3028,-0.0602,0.2426,1119.4334,0.076041,-431.660959,-431.652677,-431.651733,-431.694437,28.4,-1324.118036062,-1329.586776997,-1336.10471298,-1241.744929632
gdb_12143,OC12CC1C1(CN1)C2,4.80529,1.55449,1.41766,1.2143,68.86,-0.2334,0.076,0.3094,912.3236,0.14233,-363.796453,-363.789231,-363.788286,-363.827498,28.689,-1609.512894316,-1620.09018602,-1629.573102028,-1495.2435054161
gdb_14117,NC(=O)C12CCC1N2,4.01043,1.7711,1.38922,2.9241,65.31,-0.2396,0.0186,0.2582,893.0386,0.131889,-379.919561,-379.912151,-379.911207,-379.951265,28.095,-1538.160100944,-1547.730240703,-1556.620788215,-1430.681614442
gdb_5919,CC(C)(CC=O)C#N,3.70207,1.25859,1.23334,2.5281,68.92,-0.2696,-0.05,0.2196,1046.5781,0.139354,-363.891342,-363.882065,-363.881121,-363.925854,32.401,-1669.0565958171,-1678.3443565261,-1687.827900043,-1556.9627806201
gdb_93735,CC1CCC(C)(O1)C=O,2.73601,1.26675,1.1102,2.0366,78.61,-0.2364,-0.0244,0.212,1211.1336,0.180591,-424.257673,-424.248031,-424.247087,-424.292728,35.593,-2006.6702430151,-2019.2838014241,-2031.1387014521,-1865.7856873891
gdb_93835,CC1CCC(O)C(O)C1,2.35243,1.3017,0.99667,2.5534,80.85,-0.2497,0.0532,0.3029,1292.8242,0.20686,-425.452672,-425.443393,-425.442449,-425.485977,36.952,-2128.6912505921,-2143.3097002561,-2156.3505922941,-1973.337592444
gdb_98380,CNC(=N)N(C=N)C=O,2.32063,1.28231,0.87416,1.7045,74.37,-0.2426,-0.0338,0.2089,1307.8321,0.136117,-451.350921,-451.341412,-451.340468,-451.385891,33.422,-1607.443369634,-1616.584293237,-1626.067209245,-1492.270995283
gdb_101220,COC(C)C1CC(=O)O1,3.6755,0.91599,0.79716,3.9931,72.57,-0.2686,0.0109,0.2795,1448.913,0.157083,-460.184145,-460.174577,-460.173633,-460.219345,33.968,-1824.1975284141,-1835.0797894921,-1845.74869751,-1696.5188996931
gdb_47329,C1CC(=CC(=O)C1)C#N,3.07796,1.18121,0.87844,3.7503,80.32,-0.2605,-0.0941,0.1664,1250.0567,0.125787,-400.807424,-400.799576,-400.798632,-400.84015,29.223,-1712.8918645211,-1722.188410356,-1731.078330359,-1603.9211616171
gdb_122742,CCC#CCCCCO,7.15357,0.37677,0.37166,1.4391,93.03,-0.2401,0.0608,0.3009,2957.2628,0.203331,-388.270331,-388.258521,-388.257576,-388.310679,40.149,-2150.9464847861,-2163.9773366801,-2177.017601209,-2000.2683961971
gdb_30744,Cc1coc(c1C)OC,3.07042,1.24245,0.91921,0.9372,80.08,-0.1923,0.0376,0.2299,1301.2131,0.157401,-423.057268,-423.04742,-423.046475,-423.092583,34.7,-1881.2569217841,-1891.9641078511,-1902.63238836,-1753.9064802701
gdb_5604,CCc1nccn1C,3.22601,1.89716,1.31672,3.6616,74.15,-0.2107,0.0343,0.245,968.6837,0.155135,-344.031514,-344.023281,-344.022336,-344.064576,29.575,-1744.74484887,-1755.576281719,-1765.652193732,-1625.00358149
gdb_84670,CC1C=CC2CC3C2C13,2.57139,1.83206,1.44811,0.3332,86.16,-0.2308,0.0248,0.2556,1009.1865,0.185494,-349.939629,-349.932222,-349.931277,-349.971051,30.866,-2080.4464761451,-2094.4637721871,-2106.318044706,-1937.794227666
gdb_79486,CN1C2C3NC2C13C#C,2.34264,1.92384,1.25261,1.5865,80.04,-0.2201,0.0215,0.2417,1018.0597,0.134904,-380.708792,-380.701011,-380.700067,-380.740746,30.751,-1638.728458338,-1648.95560002,-1658.438516028,-1522.535754353
gdb_117205,CCOC(=O)C1(C)CO1,3.48453,0.97363,0.81347,3.0243,73.4,-0.2642,-0.0023,0.2619,1448.4324,0.15621,-460.181351,-460.171383,-460.170439,-460.217586,35.056,-1822.4442682681,-1833.075525746,-1843.744433764,-1695.415111362
gdb_105940,CCC12C3C1C1OC3C21,4.24041,1.27857,1.2195,2.0119,77.37,-0.2412,0.0809,0.3221,1092.1008,0.159925,-385.810789,-385.803505,-385.80256,-385.842631,29.315,-1863.2649837361,-1875.5817303881,-1886.250010897,-1733.9912271371
gdb_127536,Cn1nc2c(n1)NCC2,4.74825,1.27199,1.02936,1.5038,77.56,-0.1979,0.0056,0.2035,1146.3747,0.139648,-414.187459,-414.179816,-414.178872,-414.219914,28.387,-1641.545346239,-1651.857829145,-1661.340745153,-1525.050810425
gdb_102430,CCC(CC)C#CC=O,1.81585,0.92317,0.63877,3.7992,91.09,-0.2628,-0.058,0.2048,1777.7449,0.179283,-387.083302,-387.07208,-387.071136,-387.121794,38.134,-2033.9267239391,-2045.5494456371,-2057.404345665,-1895.4549404181
gdb_25742,Cc1c(cc[nH]1)C(=O)C,2.60665,1.48609,0.95776,3.9302,82.21,-0.2124,-0.0186,0.1938,1209.3365,0.147558,-402.024114,-402.015043,-402.014098,-402.058528,33.008,-1848.5241698171,-1858.830377633,-1868.905662137,-1727.2417403331
gdb_122606,COCCC1COC1=O,3.82355,0.76191,0.665,3.2935,72.61,-0.2583,0.0071,0.2654,1673.972,0.158196,-460.175979,-460.166464,-460.16552,-460.211684,32.822,-1819.0732899201,-1829.9888089751,-1840.6577169931,-1691.7115532441
gdb_71691,OC12CN3C4C(OC14)C23,2.78236,2.35788,1.71206,0.6033,65.59,-0.2275,0.0496,0.2771,807.1326,0.126525,-437.797909,-437.791955,-437.791011,-437.827842,25.565,-1570.245263623,-1580.729683995,-1589.619603998,-1459.26590441
gdb_58143,CC(C)C(C=O)(C=O)O,1.78473,1.56767,1.24129,3.5022,72.48,-0.2529,-0.0638,0.1891,1148.1583,0.153368,-460.176781,-460.165964,-460.16502,-460.212682,38.003,-1819.5765521381,-1829.675054475,-1840.3439624931,-1692.337807226
gdb_41422,C1OC2C3C4CCC12C34,3.27001,1.84834,1.49817,2.0328,77.13,-0.2395,0.0762,0.3157,922.3689,0.162481,-385.841846,-385.835401,-385.834457,-385.872283,27.424,-1882.753530749,-1895.596757452,-1906.26566547,-1752.598124005
gdb_125961,CC1CCN2N=CN=C12,2.98097,1.68297,1.13343,3.6351,76.82,-0.2474,0.019,0.2664,1068.2353,0.151955,-398.17406,-398.166682,-398.165737,-398.206041,28.083,-1781.741524492,-1793.109477536,-1803.18476204,-1658.5721754451
gdb_29589,Cc1c[nH]cc1CC#C,2.86272,1.21796,0.96366,2.2215,83.94,-0.2018,0.045,0.2468,1247.7956,0.147151,-364.820562,-364.811432,-364.810488,-364.854697,34.057,-1857.469310612,-1867.7391229061,-1877.815034919,-1736.267829789
gdb_35222,N#CC1CC11CCC=C1,3.17135,1.22603,1.04361,4.2018,83.92,-0.2408,0.0006,0.2414,1179.1506,0.149054,-364.832617,-364.824629,-364.823685,-364.865548,30.523,-1865.033931607,-1876.0203591791,-1886.096271192,-1743.076929948
gdb_52739,CC#CC(C=O)N(C)C,2.56298,0.94826,0.81487,2.2774,85.77,-0.202,-0.026,0.176,1526.8022,0.166523,-403.111899,-403.100636,-403.099692,-403.149976,38.159,-1903.2674274681,-1913.9752410441,-1925.237145067,-1770.912601679
gdb_61631,OC(CC1CC1O)C#C,3.09906,0.87082,0.80053,2.0172,78.24,-0.2526,0.0375,0.2901,1486.9765,0.156344,-422.963682,-422.953658,-422.952714,-422.999175,36.926,-1822.5308645101,-1833.1276089931,-1843.796517011,-1695.292119598
gdb_119031,C1CC1(CCO)CC#N,1.8253,1.2043,0.83491,4.4624,79.04,-0.2723,0.0313,0.3036,1421.6444,0.169828,-403.14644,-403.136497,-403.135553,-403.182221,35.793,-1924.9422158371,-1936.4783412931,-1947.740245316,-1791.1466293841
gdb_116094,COC1CCCC(=O)O1,2.20121,1.5884,1.13268,3.6516,71.46,-0.2582,0.0155,0.2736,1141.1416,0.159795,-460.207263,-460.198442,-460.197497,-460.241727,31.966,-1838.7042814761,-1850.0552917771,-1860.723572286,-1710.5638061311
gdb_15950,OCC12COC1CO2,3.71503,1.82274,1.49325,1.6167,60.04,-0.253,0.0448,0.2979,861.3767,0.130474,-420.820896,-420.813632,-420.812688,-420.852682,26.918,-1500.4461825351,-1510.107938608,-1518.99848612,-1393.123318265
gdb_137,COCCO,12.80895,2.7832,2.48922,2.2019,42.99,-0.261,0.0821,0.3431,522.4181,0.113563,-269.465281,-269.45898,-269.458036,-269.494828,21.001,-1125.514575107,-1133.113709097,-1140.227151121,-1044.424097073
gdb_24286,C1C2NC2C2=COC=C12,4.01913,1.52693,1.20083,2.182,74.33,-0.2154,0.019,0.2344,991.9813,0.12818,-400.748426,-400.742173,-400.741229,-400.778918,25.848,-1675.870088539,-1686.167511229,-1695.057431232,-1565.497530529
gdb_47434,O=C1CCOC1C1CN1,2.74448,1.41353,1.09192,2.8053,71.42,-0.2441,-0.0327,0.2114,1132.2343,0.148474,-439.073126,-439.064979,-439.064035,-439.106552,30.138,-1742.6037881621,-1753.489186785,-1763.565098798,-1620.445356114
gdb_54978,CC(=O)C1CC11COC1,3.2044,1.07176,1.02073,3.2297,77.12,-0.2432,-0.0181,0.2252,1265.9687,0.157536,-423.011538,-423.00248,-423.001536,-423.046053,32.806,-1852.560935214,-1863.763853391,-1874.432761409,-1724.7084865
gdb_121171,CCNC1COC1=NC,2.44672,1.03844,0.77909,2.2604,83.06,-0.2271,0.0283,0.2554,1537.4028,0.181776,-420.388987,-420.378792,-420.377848,-420.42516,35.606,-1928.195850002,-1940.461768425,-1952.316668453,-1787.652659272
gdb_62876,CC1(C)C2OC1C2(C)C,2.66506,1.5387,1.12084,1.8223,86.26,-0.2344,0.0798,0.3142,1190.9102,0.20308,-388.218345,-388.208647,-388.207702,-388.251891,38.219,-2118.324801912,-2132.680952814,-2145.721217343,-1963.378397105
gdb_100319,CCC(O)(CO)C1CO1,2.30967,1.29259,1.10714,2.9245,74.03,-0.2573,0.0548,0.312,1224.9232,0.180164,-461.332841,-461.322641,-461.321697,-461.368049,37.722,-1917.1629867641,-1929.4257676421,-1941.28066767,-1776.118416343
gdb_22438,C[NH+]=C(N)C(C=O)=N[O-],2.98855,1.08402,0.80069,9.7874,79.34,-0.1752,-0.0471,0.1281,1364.5868,0.121103,-471.16096,-471.150899,-471.149955,-471.196308,34.732,-1500.51207098,-1508.418056871,-1517.307976874,-1392.314459164
gdb_83849,CN1C2CCNC(=O)C12,2.12325,1.89486,1.30534,4.1706,75.76,-0.2321,0.0106,0.2426,1037.4075,0.161798,-419.215876,-419.207765,-419.206821,-419.248501,31.221,-1819.909759417,-1831.706301108,-1842.375209126,-1690.511128527
gdb_85116,OC1CC(=O)C1(O)C#N,1.97629,1.68861,1.18737,3.534,63.55,-0.2672,-0.068,0.1991,1046.7751,0.09823,-473.821854,-473.813066,-473.812122,-473.855543,31.696,-1448.9377337791,-1455.866060648,-1463.5699886411,-1353.4302364701
gdb_19760,OC1C2C3OC1OC23,3.91141,2.35141,2.27549,1.7009,53.95,-0.2393,0.0832,0.3225,663.0209,0.109515,-419.652448,-419.646987,-419.646043,-419.681772,22.608,-1395.0861664171,-1404.1022157291,-1411.8067712311,-1299.5893367611
gdb_12678,CC1NCC(=O)C1O,2.62741,2.2579,1.51605,2.1652,63.44,-0.2324,-0.0325,0.1999,871.7213,0.142528,-401.014395,-401.006584,-401.00564,-401.046317,29.544,-1609.597608031,-1619.804669425,-1629.288212942,-1495.622520852
gdb_20156,C1C2C3C4C3C1OC24,3.58678,3.05116,2.74239,1.5362,65.01,-0.2467,0.0941,0.3408,623.3972,0.134695,-346.578608,-346.573834,-346.57289,-346.607102,21.5,-1621.759987469,-1632.98549597,-1641.876043482,-1512.8834109151
gdb_68480,CC12CC(C1)COCO2,2.72861,1.69345,1.30859,1.8819,77.82,-0.2487,0.0792,0.3279,1047.4008,0.184274,-424.219549,-424.211787,-424.210843,-424.251102,32.072,-1982.747089899,-1996.5403652281,-2008.3952652561,-1839.6649977551
gdb_666,CC1C2COC12,6.35478,3.46444,3.31917,1.6332,52.65,-0.2325,0.0823,0.3148,493.3705,0.120159,-270.384937,-270.379379,-270.378435,-270.413623,20.81,-1307.925793826,-1316.880974765,-1324.586785285,-1217.42393581
gdb_111403,OCC1C2CN2C1C=O,2.16292,1.65381,1.15065,3.5456,71.47,-0.239,-0.0248,0.2142,1094.2423,0.146725,-439.028862,-439.020118,-439.019174,-439.063,31.814,-1714.827729786,-1725.338505536,-1735.414417549,-1593.1160841461
gdb_106787,CC12CC=CC1(CO)O2,2.54479,1.53171,1.11616,2.1975,75.97,-0.245,0.0028,0.2478,1132.593,0.158084,-423.019455,-423.010687,-423.009743,-423.052801,33.533,-1857.5289239671,-1868.9138197541,-1879.5827277721,-1728.9429172321
gdb_42874,O=C1C2CC1NC(=O)N2,3.2649,1.40955,1.37841,3.853,65.14,-0.2317,-0.0376,0.1941,965.8722,0.114374,-453.976746,-453.969436,-453.968491,-454.008448,28.273,-1533.8629193121,-1542.607257227,-1550.903553716,-1430.370997487
gdb_127804,Cn1c(cnn1)OC=O,3.498,1.15566,0.89187,1.8491,66.11,-0.2645,-0.0327,0.2318,1211.3457,0.100534,-470.0124,-470.004149,-470.003204,-470.046561,27.916,-1407.631953854,-1414.896625547,-1422.599926031,-1312.060450627
gdb_76251,CC1C(C)C(=O)N1C=N,2.42086,1.40686,0.96826,5.3403,80.62,-0.2446,-0.0183,0.2263,1246.099,0.158409,-419.238289,-419.228743,-419.227799,-419.272915,34.181,-1833.9741186341,-1844.8701849101,-1855.5390929281,-1705.8311332531
gdb_105772,OCC1(CCCO1)C#N,2.20649,1.46871,1.18895,5.2978,71.7,-0.2758,0.0198,0.2956,1123.4617,0.148094,-439.099442,-439.090632,-439.089688,-439.133905,32.184,-1759.1173150061,-1769.5866751621,-1779.662587175,-1637.6096097911
gdb_32294,CNC1=CC=COC1=N,3.06315,1.4393,1.00604,2.4975,84.92,-0.1848,-0.0302,0.1546,1156.547,0.137638,-418.031008,-418.022824,-418.02188,-418.063931,30.924,-1704.246045519,-1714.2196735651,-1723.702589573,-1588.4053740831
gdb_112413,CC1NC(=O)CC1CO,2.45916,1.21107,0.89134,4.9931,75.44,-0.2343,0.0387,0.273,1317.4805,0.171521,-440.331693,-440.322423,-440.321479,-440.365815,34.661,-1904.514287851,-1916.472099355,-1927.734003378,-1769.421640295
gdb_39557,O1C=NC2C3C=CC2C13,4.06107,1.72395,1.57766,1.6725,72.23,-0.2268,-0.0003,0.2265,856.7684,0.128172,-400.730196,-400.724413,-400.723468,-400.759973,24.783,-1664.430599469,-1675.022951389,-1683.912243883,-1553.609372524
gdb_126696,CCN(C)c1nnon1,3.19903,1.23891,0.96695,4.0924,71.51,-0.2331,-0.0549,0.1782,1214.5569,0.134977,-451.268442,-451.259461,-451.258517,-451.303053,31.215,-1555.687054823,-1565.159303178,-1574.642219186,-1440.289404741
gdb_129803,C1COc2c1noc2N,3.2872,1.57826,1.08591,2.9985,69.22,-0.1946,0.0073,0.2019,1047.392,0.114622,-453.922463,-453.915086,-453.914142,-453.954321,27.998,-1499.7998482651,-1508.502143077,-1516.799067075,-1396.405817844
gdb_107826,COC12CC3C(CC1)C23,3.16527,1.49096,1.27749,0.8678,81.03,-0.2373,0.0901,0.3274,1077.2358,0.18412,-387.063385,-387.055531,-387.054587,-387.095421,31.7,-2021.428627186,-2035.1647991961,-2047.019699224,-1878.9056455611
gdb_124799,CC(O)C1=NNC=C1O,2.53109,1.45454,0.99831,5.1757,70.68,-0.2184,0.0165,0.2348,1166.9272,0.135633,-455.156861,-455.147576,-455.146632,-455.191312,33.708,-1646.544082933,-1655.8261960611,-1665.3091120691,-1531.406221577
gdb_120528,OCCC1CC(N1)C#N,5.9927,0.64557,0.62041,4.7482,77.15,-0.2504,0.016,0.2664,1755.2315,0.159384,-419.188018,-419.178537,-419.177593,-419.223283,33.824,-1802.4286136951,-1813.365468056,-1824.034376074,-1674.686606565
gdb_58197,CC(C)C(C)C(O)C#N,2.64753,0.98664,0.8692,3.4751,82.54,-0.2963,0.0117,0.308,1446.1158,0.191675,-404.367626,-404.356613,-404.355668,-404.40377,39.999,-2063.395801597,-2076.0375979111,-2088.484866435,-1916.4570391391
gdb_92940,CC1NC=NC1(C)C#C,2.29013,1.5315,1.3298,3.0933,81.67,-0.2255,0.0215,0.247,1087.4241,0.15857,-382.05043,-382.041352,-382.040408,-382.08367,35.1,-1852.766758166,-1863.957126163,-1874.626034181,-1724.010068983
gdb_50526,C1CC2(C1)CCN2C=O,3.0083,1.20368,1.008,4.2732,81.29,-0.2354,0.0269,0.2624,1240.7224,0.171492,-403.153083,-403.144451,-403.143507,-403.187197,31.967,-1929.110758124,-1941.469547879,-1952.731451902,-1794.269114168
gdb_86034,CC1CC(O)(CC#N)C1,3.60799,0.92263,0.87749,3.3373,79.63,-0.2735,0.0243,0.2977,1404.4006,0.16953,-403.162567,-403.153057,-403.152113,-403.19709,35.648,-1935.0620534801,-1946.869890333,-1958.131794356,-1800.477060705
gdb_66444,CC12C3N1C1C3(O)C21O,2.70281,1.72212,1.36261,1.9327,68.14,-0.2029,0.0508,0.2537,972.938,0.121753,-437.751315,-437.743167,-437.742223,-437.783478,31.474,-1541.007109277,-1550.1147749031,-1559.004694906,-1431.427095134
gdb_5561,c1nc(c(o1)CO)O,3.35274,1.82768,1.26943,1.4644,56.72,-0.225,-0.0078,0.2172,900.0776,0.096129,-435.758507,-435.751248,-435.750304,-435.790473,25.954,-1313.0349721041,-1320.033579981,-1327.145139478,-1225.5733951931
gdb_49512,O=CC1C2CC1C1NC21,3.9277,1.31453,1.26121,3.4222,75.75,-0.2371,-0.0174,0.2197,1035.4044,0.149588,-401.897371,-401.890425,-401.889481,-401.92882,28.083,-1768.9917966301,-1780.6314610711,-1790.707373084,-1645.8488029611
gdb_59206,CN(C)C1C2OC1C2O,2.97809,1.12204,1.08559,2.0458,76.15,-0.2096,0.0622,0.2719,1245.5673,0.168969,-440.18281,-440.173705,-440.17276,-440.216652,34.305,-1811.0888654041,-1823.150215893,-1834.411492407,-1675.820515328
gdb_56951,OC(C#N)C1NC1C#C,3.78612,1.03025,0.90027,4.6669,72.48,-0.2704,0.0071,0.2775,1248.9015,0.111254,-416.745048,-416.736258,-416.735314,-416.779024,32.026,-1525.146191793,-1532.962443897,-1541.259367895,-1423.337249106
gdb_97526,OCC#CC(=O)OC=N,3.95408,0.63122,0.54618,3.0326,74.56,-0.2807,-0.0584,0.2223,1904.3757,0.09806,-473.802547,-473.79279,-473.791846,-473.839296,31.829,-1436.8224175161,-1443.1426881641,-1450.8466161571,-1343.2350977471
gdb_92951,CC1CC=CC1(O)C=O,2.03693,1.558,1.3434,3.1465,77.06,-0.2477,-0.0335,0.2142,1091.9602,0.157472,-423.047677,-423.038485,-423.037541,-423.081605,34.266,-1875.2384829651,-1886.3573149361,-1897.026222954,-1747.0176864681
gdb_71184,OC12CC3C(C13)C2C#C,2.64999,1.62224,1.3378,0.6505,77.32,-0.2386,0.0401,0.2787,1002.4393,0.134936,-384.601945,-384.594133,-384.593189,-384.633886,31.299,-1732.5561140541,-1742.7644304661,-1752.247346474,-1616.715442618
gdb_38359,C1C2CC1CC=CCC2,2.29003,1.869,1.31412,0.789,90.2,-0.2215,0.0119,0.2333,1073.9613,0.209374,-351.123759,-351.116127,-351.115182,-351.155177,32.509,-2195.6470884011,-2211.3003004061,-2224.340564935,-2039.621368114
gdb_31603,CCc1cc(cn1C)C,2.86339,1.14271,0.88091,1.8174,91.96,-0.1877,0.0492,0.2369,1418.4793,0.19387,-367.262617,-367.252425,-367.251481,-367.298055,36.906,-2134.177561779,-2147.3351704911,-2159.783066524,-1987.051801639
gdb_101265,CC(CO)C1OC1C#N,3.28597,0.92475,0.80719,2.7642,72.67,-0.278,-0.0078,0.2702,1410.6747,0.145644,-439.06436,-439.054619,-439.053674,-439.10021,34.444,-1737.1030442681,-1746.988193545,-1757.063478049,-1616.465694036
gdb_70836,CC12OC3(C)C1CCC23,2.27977,1.92189,1.37677,1.825,81.96,-0.2182,0.0804,0.2987,1047.0009,0.182232,-387.060692,-387.052307,-387.051362,-387.093012,33.367,-2019.7387454491,-2033.14171018,-2044.995982699,-1877.39397638
gdb_98682,CCC(=O)C1CC1(C)C,3.16267,0.90586,0.86175,2.5103,88.29,-0.2381,-0.0081,0.2301,1528.7377,0.20301,-388.319029,-388.308372,-388.307428,-388.354822,39.244,-2181.5049180681,-2195.259287839,-2208.300179877,-2027.968525984
gdb_92562,OC1CC2CCC3C1C23,2.43761,1.75423,1.67324,1.3602,79.87,-0.2503,0.0693,0.3196,970.8146,0.186575,-387.098256,-387.090976,-387.090032,-387.129764,30.45,-2043.310493525,-2057.4068557011,-2069.261755729,-1900.4561871481
gdb_90313,CC1CC2=NCC(=O)N12,2.66533,1.62131,1.07557,3.653,75.35,-0.2403,-0.0108,0.2295,1107.0726,0.136879,-418.035258,-418.027345,-418.026401,-418.068241,29.475,-1706.9129587691,-1717.0566417541,-1726.5395577621,-1591.109937873
gdb_14550,OC1(C=O)C2COC12,5.25002,1.53532,1.42796,2.8442,60.56,-0.2386,-0.0392,0.1994,862.6315,0.105761,-419.629272,-419.622254,-419.62131,-419.660481,26.167,-1380.5430178331,-1388.582035632,-1396.286591134,-1286.229042642
gdb_24011,c1c(c(co1)C#N)C#N,1.95545,1.91921,0.96858,5.9008,69.17,-0.2826,-0.0583,0.2243,1078.5114,0.067641,-414.459534,-414.452498,-414.451554,-414.491533,25.172,-1346.6688269951,-1352.031518909,-1357.956458887,-1270.361222559
gdb_75351,CC1=NCC2NC2CO1,3.381,1.35837,1.06149,2.077,76.51,-0.233,0.0266,0.2596,1152.1144,0.161241,-419.190164,-419.182056,-419.181112,-419.222746,31.229,-1803.775248009,-1815.573672227,-1826.242580245,-1674.349634232
gdb_27195,Cc1c2c(co1)CC=C2,3.33588,1.54548,1.07014,0.7601,83.93,-0.1966,-0.0022,0.1944,1099.1067,0.137697,-384.7348,-384.727416,-384.726472,-384.766578,28.791,-1815.9238222491,-1826.4007125131,-1835.883628521,-1699.9808668461
gdb_130172,c1c2c(n[nH]c2[nH]n1)N,3.58813,1.60533,1.11117,2.0086,69.3,-0.2004,0.0149,0.2153,998.465,0.105489,-429.05022,-429.043103,-429.042159,-429.081396,27.562,-1407.165087158,-1415.141354057,-1422.84528205,-1309.616303072
gdb_57025,CC(C#N)C1COC1=O,2.50759,1.34402,0.91584,6.2515,68.74,-0.2875,-0.0084,0.279,1217.6344,0.123815,-437.922985,-437.914273,-437.913329,-437.957135,30.669,-1648.731579307,-1657.485329857,-1666.37524986,-1540.398425547
gdb_71505,CC12NC3C1OC(=N)C23,3.08068,1.5862,1.41998,1.6354,73.75,-0.2433,0.0127,0.256,970.5511,0.137725,-417.960182,-417.953105,-417.952161,-417.99148,28.398,-1659.802093085,-1670.470373594,-1679.953289602,-1542.941719524
gdb_123712,C1C2OC3=NON=C3C12,4.18251,1.65818,1.29542,5.1616,63.14,-0.2653,-0.0428,0.2225,897.1687,0.091098,-452.671718,-452.665878,-452.664934,-452.701876,23.551,-1342.797723974,-1350.687394631,-1357.798326619,-1251.707890025
gdb_35778,C#CC1COC2CC2N1,3.72596,1.20476,1.01718,1.0357,77.39,-0.2126,0.0393,0.2519,1174.918,0.148296,-401.877658,-401.86961,-401.868666,-401.91018,31.65,-1756.6217117131,-1767.5698612361,-1777.645773249,-1634.1520352011
gdb_67395,OC12C3CC1NC(=O)C23,2.90064,1.5887,1.42628,3.0283,68.28,-0.2355,0.0211,0.2566,950.0406,0.126242,-437.888517,-437.881571,-437.880626,-437.919566,28.296,-1627.102599095,-1636.964530539,-1645.853823033,-1516.823539926
gdb_88154,CC1CC11COCC1C,2.2665,1.4241,1.09127,1.5864,85.15,-0.244,0.0808,0.3248,1243.6242,0.206059,-388.28787,-388.278542,-388.277598,-388.322156,35.775,-2161.952365137,-2176.5406943691,-2189.581586407,-2007.4703169901
gdb_27032,C#Cc1c(oc(=O)[nH]1)O,3.02978,1.33576,0.92705,2.5331,67.72,-0.2044,-0.0078,0.1966,1138.2098,0.076046,-472.643068,-472.634879,-472.633935,-472.675821,29.806,-1337.0905296191,-1342.6176288911,-1349.1355648741,-1254.366645658
gdb_118582,CCOC(CC)COC,1.61872,1.09943,0.69518,1.2107,87.7,-0.2392,0.0885,0.3277,1746.1637,0.225476,-426.617671,-426.605671,-426.604727,-426.656112,41.474,-2231.886988169,-2246.5750913321,-2260.80197538,-2066.3852544731
gdb_9904,C1CC1(C#CCO)O,4.89586,0.87699,0.83414,1.2442,71.53,-0.2405,0.0269,0.2674,1386.8453,0.128288,-383.682115,-383.673169,-383.672225,-383.716694,31.766,-1550.0357087691,-1558.642622213,-1567.533169725,-1444.721500808
gdb_102025,CCC(=O)N(CC)C=N,2.08494,1.29622,0.8613,3.0436,82.86,-0.2473,-0.0129,0.2344,1411.3914,0.181328,-420.4493,-420.438858,-420.437914,-420.485304,37.186,-1966.042800319,-1978.153724019,-1990.008624047,-1825.393560568
gdb_83644,CC1C2CCC2C11CO1,2.31337,1.69559,1.24123,1.8002,81.43,-0.2511,0.0689,0.32,1100.6984,0.182537,-387.045104,-387.036748,-387.035804,-387.07809,32.755,-2009.957135157,-2023.3782976491,-2035.233197677,-1868.030287082
gdb_4768,Cc1coc(n1)CN,4.60365,1.40941,1.09975,1.714,66.83,-0.2314,0.0111,0.2424,1066.6708,0.131598,-379.957032,-379.948955,-379.94801,-379.990221,28.505,-1561.6734906831,-1570.825081939,-1579.715001942,-1455.126855046
gdb_36888,C(C1CC1)C1C2CCC12,4.22857,0.84427,0.82158,0.2654,89.75,-0.2447,0.0913,0.336,1532.112,0.207215,-351.110561,-351.101941,-351.100997,-351.144623,33.762,-2187.3652246191,-2202.3984577321,-2215.43934977,-2032.9986381281
gdb_9030,OC(C#N)C#CC#N,4.85788,0.92758,0.80237,2.6824,65.23,-0.3179,-0.0806,0.2372,1273.4206,0.059463,-376.296053,-376.288243,-376.287299,-376.328967,26.221,-1147.931079114,-1151.9188988091,-1157.251470291,-1081.324763818
gdb_51092,O=CNC12CC(C1)CC2,3.39701,1.25812,1.15951,3.4968,79.3,-0.2461,0.0295,0.2756,1135.1238,0.173366,-403.170497,-403.162532,-403.161588,-403.203502,31.199,-1940.03819985,-1952.8155381081,-1964.077442131,-1804.500648413
gdb_119419,CCCC12CC1(O)CC2,3.11303,0.92408,0.82813,1.0674,86.85,-0.2375,0.0819,0.3194,1527.9671,0.204659,-388.269614,-388.259726,-388.258782,-388.304575,37.417,-2150.4965608331,-2164.7334850251,-2177.774377063,-1996.4380812611
gdb_64543,CC1(C=O)C2CC(=O)N12,3.73063,1.14328,1.095,3.4993,70.6,-0.2576,-0.051,0.2066,1126.1657,0.122079,-437.875787,-437.867396,-437.866452,-437.909008,30.713,-1619.1144095251,-1628.069590464,-1636.959510467,-1510.198299904
gdb_100038,CCC(C)(C)C1OC1C,2.83513,1.00143,0.93891,1.6235,89.17,-0.2532,0.0752,0.3284,1454.4486,0.226289,-389.481325,-389.470271,-389.469327,-389.517131,41.424,-2283.0044988181,-2298.2868530041,-2312.513737052,-2116.1053025791
gdb_42377,C#CC#CCC(=O)C#C,8.56027,0.59351,0.5569,3.1226,89.31,-0.2491,-0.0684,0.1807,1836.8487,0.084659,-382.208789,-382.199355,-382.19841,-382.244081,32.878,-1486.5324254781,-1492.1687113161,-1499.279015795,-1399.536460245
gdb_80456,CC1C2CC(O)C(=O)N12,2.50393,1.59687,1.34891,3.0834,71.08,-0.25,-0.0155,0.2345,1024.355,0.148055,-439.094076,-439.085865,-439.08492,-439.126989,31.337,-1755.7501017121,-1766.5953397591,-1776.6706242631,-1633.269757547
gdb_38405,C1C2OC2C11CC2OC12,4.27253,1.31214,1.20573,1.6202,71.01,-0.2524,0.0807,0.3331,1032.2189,0.135622,-421.735655,-421.728635,-421.72769,-421.767151,27.977,-1679.7844896811,-1690.4891657121,-1699.971454211,-1563.4085530681
gdb_53851,CC(=O)C(=O)CCC#N,4.36656,0.7295,0.63226,4.2157,70.65,-0.2588,-0.1001,0.1587,1667.9635,0.120629,-437.936383,-437.926323,-437.925378,-437.973455,33.445,-1657.1389448891,-1665.046813307,-1673.936105801,-1550.639372427
gdb_61197,OC(CC#C)C(O)C#C,3.8402,0.86477,0.80374,1.9863,76.65,-0.2653,0.0282,0.2935,1429.0075,0.131865,-421.748496,-421.738458,-421.737514,-421.783489,36.918,-1687.8423327501,-1696.6531866191,-1706.136102627,-1573.66079511
gdb_132602,c1c(c(cnc1F)O)N,3.24207,1.33073,0.94403,4.1819,68.32,-0.2154,-0.0088,0.2066,1120.7905,0.101801,-478.036358,-478.028783,-478.027839,-478.068088,29.558,-1474.710155918,-1482.399651204,-1490.103579197,-1378.008508982
gdb_85318,CC1OC(=N)C2CCC12,2.28563,1.81251,1.17889,3.223,79.8,-0.2514,0.0269,0.2783,1098.4037,0.17282,-403.168216,-403.160162,-403.159218,-403.200847,31.445,-1938.606851821,-1951.328341778,-1962.590245801,-1802.834612018
gdb_68172,OC12CC(C1)C(=N)OC2,3.51286,1.42969,1.21884,2.9866,73.23,-0.2565,0.0309,0.2873,1035.6863,0.149259,-439.089706,-439.082078,-439.081134,-439.121527,30.44,-1753.0078873821,-1764.2189631761,-1774.294875189,-1629.8423033891
gdb_113695,CC(C)(C)C1CC1CO,2.78953,0.93029,0.86083,1.3531,89.41,-0.257,0.0735,0.3305,1519.2605,0.226579,-389.475266,-389.46418,-389.463236,-389.51135,41.758,-2279.202421787,-2294.4646956851,-2308.691579733,-2112.4776730501
gdb_52394,C1C(CO1)CCCC=O,6.34601,0.51666,0.49874,1.0168,80.23,-0.2487,-0.0238,0.2249,2139.1082,0.180841,-424.213521,-424.203497,-424.202552,-424.25108,34.146,-1978.9644656471,-1991.3383156181,-2003.192588137,-1839.6511925571
gdb_119834,CCOC1=NCC(C)N1,4.29308,0.85762,0.79039,1.5963,81.02,-0.2124,0.0651,0.2774,1555.4479,0.183319,-420.436482,-420.426988,-420.426044,-420.471357,34.781,-1957.9993899571,-1970.7051921891,-1982.560092217,-1816.6416925451
gdb_110856,CC1OC2C(CO)C12O,2.23938,1.28223,1.09067,1.4589,71.61,-0.2325,0.0693,0.3018,1211.0603,0.15711,-460.104344,-460.094923,-460.093979,-460.138338,35.127,-1774.1216827051,-1785.096187606,-1795.765095624,-1645.6862781301
gdb_26592,CC1=C(O)C(=N)NC=N1,2.40902,1.8665,1.05854,3.5204,78.5,-0.2006,-0.0213,0.1793,1079.897,0.12625,-434.124199,-434.116224,-434.11528,-434.156748,30.366,-1614.120065394,-1623.335662568,-1632.225582571,-1504.422079559
gdb_40212,C1CC2(CC2)OCC=C1,2.73433,1.51116,1.14718,1.1905,83.76,-0.2392,0.0185,0.2576,1138.5061,0.1838,-387.077634,-387.069411,-387.068467,-387.110692,32.673,-2030.3700029271,-2043.8746241161,-2055.729524144,-1888.4883355
gdb_3780,CNc1ccno1,7.61804,2.08998,1.66417,3.9931,57.3,-0.2065,0.0175,0.224,718.8532,0.102917,-340.625366,-340.61887,-340.617926,-340.655883,23.074,-1257.740761551,-1265.218158795,-1272.330345801,-1172.015502043
gdb_122076,CCCNC(CC)C#N,2.11971,0.83419,0.62611,4.4275,87.74,-0.2425,0.0319,0.2743,1862.9261,0.204453,-384.484654,-384.47341,-384.472466,-384.522152,39.401,-2124.560986354,-2137.9463808331,-2150.987272871,-1971.734306949
gdb_73900,CC1=C(CC(=O)C1)C#N,2.88091,1.22833,0.87506,3.1669,78.89,-0.2615,-0.0501,0.2114,1254.3743,0.123323,-400.811792,-400.803242,-400.802298,-400.845441,30.998,-1715.6328238331,-1724.4888583501,-1733.378778353,-1607.2413117361
gdb_4165,ON=C(C#C)C1CN1,2.56764,1.96749,1.20955,1.199,70.37,-0.2378,-0.0393,0.1985,959.2746,0.105954,-378.611657,-378.603732,-378.602788,-378.644107,28.997,-1345.290189722,-1352.760056858,-1360.46461236,-1251.650786706
gdb_78242,CC1CC(O)C2C1N2C,2.10669,1.61159,1.21158,2.2505,81.77,-0.2182,0.0721,0.2903,1156.6803,0.194195,-404.325803,-404.316458,-404.315514,-404.359746,35.595,-2037.1514926901,-2050.8399740161,-2063.287870049,-1888.831582923
gdb_14071,CC1CC11OCC1=O,3.57105,1.68537,1.40699,1.4768,67.27,-0.2458,-0.0289,0.2169,926.8081,0.128636,-383.724238,-383.716446,-383.715502,-383.756452,28.496,-1576.4682703761,-1585.7993292061,-1594.689876718,-1469.6700036301
gdb_25535,N=COC1=CNC(=O)O1,4.78877,0.9723,0.81954,3.0353,64.3,-0.2191,-0.0052,0.2139,1291.2266,0.08899,-489.92065,-489.912678,-489.911734,-489.954375,28.023,-1362.3289415991,-1368.8801355591,-1375.9910675471,-1273.221408581
gdb_1886,CC1COC(C)=N1,5.46651,2.11473,1.68252,1.1078,61.96,-0.2397,0.0312,0.2709,778.6217,0.137115,-325.81005,-325.802785,-325.801841,-325.841588,25.863,-1521.893185137,-1531.554313701,-1540.445488722,-1417.060276579
gdb_65163,CC1(CC1)C1OC1C#N,2.90726,1.19553,1.04481,3.7144,77.0,-0.2753,-0.003,0.2723,1201.0237,0.146361,-401.924441,-401.915585,-401.91464,-401.958415,32.875,-1785.9784652601,-1796.4195875111,-1806.494872015,-1664.4199318161
gdb_121549,CCCCC#CCC#N,4.53456,0.45634,0.43534,4.1467,89.36,-0.2657,0.0223,0.288,2512.4524,0.169023,-366.00917,-365.998347,-365.997403,-366.048632,36.787,-1975.47990817,-1986.4644532151,-1997.726357238,-1844.2502060181
gdb_75719,CC1C(=O)C2OCC12C,2.14478,1.63948,1.32518,3.8903,75.4,-0.2293,-0.0314,0.1979,1077.8775,0.157477,-423.010075,-423.001158,-423.000214,-423.043736,33.051,-1851.642889547,-1862.934286493,-1873.6031945111,-1723.254548147
gdb_132731,Cc1cccc(c1N)F,2.29667,1.76008,1.0037,1.6744,79.99,-0.2018,0.0086,0.2104,1130.7937,0.13666,-426.049368,-426.041268,-426.040324,-426.081544,31.822,-1767.811452201,-1777.838418512,-1787.32133452,-1651.897362212
gdb_72066,CC12CC3CN1C23C=O,2.55167,1.69795,1.33709,3.9247,78.23,-0.2425,-0.0347,0.2078,1017.4407,0.147139,-401.897819,-401.889803,-401.888858,-401.930274,30.476,-1769.2729206621,-1780.241150473,-1790.316434977,-1646.7612010471
gdb_129261,N=C1ON=C(C=O)C=C1,5.18849,1.07395,0.88978,0.336,73.39,-0.2592,-0.1021,0.1571,1193.1055,0.089111,-452.735389,-452.728078,-452.727134,-452.767585,26.816,-1382.751849513,-1389.718454431,-1396.829386419,-1292.940878906
gdb_43160,O=C1C2COC1C2C#C,2.84843,1.53557,1.25464,2.431,71.56,-0.2339,-0.0278,0.2061,1005.0296,0.111927,-420.569039,-420.561582,-420.560638,-420.600981,28.738,-1575.574070051,-1584.2274191611,-1592.524343159,-1472.848964224
gdb_110208,COC1C2(C)CC1(O)C2,2.12911,1.62821,1.10609,1.1657,79.92,-0.2428,0.078,0.3208,1186.3936,0.180784,-424.175353,-424.165885,-424.164941,-424.209151,35.962,-1955.013702135,-1967.7364471101,-1979.591347138,-1813.3403676961
gdb_7724,C1CC(=O)NC(=O)C1,3.30536,1.93585,1.27196,3.105,62.72,-0.2599,-0.025,0.2349,906.9158,0.121259,-399.891613,-399.884771,-399.883827,-399.922941,25.704,-1532.8934179071,-1541.931430034,-1550.228981541,-1431.916552154
gdb_112866,COC1OC(C)C=C1C,1.94396,1.60034,1.01713,0.8161,82.1,-0.2427,0.0175,0.2602,1269.9671,0.180649,-424.241023,-424.23114,-424.230196,-424.275939,35.852,-1996.222218165,-2008.684546905,-2020.539446933,-1855.250438788
gdb_35119,C#CC1C=CCCC=C1,2.83904,1.26677,1.01005,0.8044,89.16,-0.2435,0.0099,0.2534,1229.8651,0.159897,-348.721719,-348.713184,-348.712239,-348.755472,32.797,-1944.0486098691,-1955.5809702711,-1966.24925078,-1816.2300466411
gdb_104282,CCC1(C)COC1C=O,2.29444,1.27554,1.06998,3.8179,78.82,-0.2418,-0.028,0.2138,1253.7845,0.179801,-424.217182,-424.207191,-424.206246,-424.252625,35.946,-1981.2617760961,-1993.6563338641,-2005.5106063831,-1840.6206939621
gdb_97161,CN=C1CNC2CC2O1,3.47497,1.27557,1.00866,2.9886,79.04,-0.2226,0.0326,0.2552,1205.6084,0.16029,-419.18544,-419.177015,-419.176071,-419.219054,31.725,-1800.810895493,-1812.410399358,-1823.079307376,-1672.032871004
gdb_13987,COCC12CN1CC2,5.35358,1.17382,1.08966,1.0419,72.38,-0.2323,0.0722,0.3045,1153.9726,0.165303,-365.001626,-364.993407,-364.992463,-365.034877,29.875,-1737.918178459,-1749.646949178,-1760.316484705,-1611.662112641
gdb_72380,CC12CC=CC3C1CN23,2.75502,2.0292,1.37151,1.6075,83.76,-0.2188,0.0092,0.228,979.965,0.173189,-365.949645,-365.94237,-365.941426,-365.980913,30.29,-1938.127434945,-1951.3383819221,-1962.600285945,-1801.7559240471
gdb_8541,OC1C2C3CC2(O)C13,4.0247,1.92072,1.56253,2.4435,64.3,-0.2502,0.0656,0.3158,825.1152,0.130402,-383.657572,-383.650763,-383.649819,-383.688077,27.366,-1534.6347553821,-1544.582655559,-1553.473203071,-1426.7640757551
gdb_61694,CC(OC=N)(C#N)C#N,2.21722,1.27371,1.03555,4.2089,69.5,-0.3009,-0.0456,0.2552,1181.8294,0.098098,-432.864814,-432.855421,-432.854476,-432.899479,32.226,-1451.6962633431,-1458.244947267,-1465.948247751,-1356.697048324
gdb_30785,Cn1ccc(c1O)OC,3.18295,1.25628,0.94564,1.1002,76.28,-0.1727,0.0575,0.2302,1250.4323,0.146403,-439.097424,-439.087676,-439.086732,-439.132915,34.294,-1757.851001844,-1767.731758558,-1777.807670571,-1636.9883758811
gdb_125760,Cc1c(noc1CO)C,2.92039,1.25364,0.91894,2.1582,75.29,-0.2434,-0.0063,0.2371,1268.8568,0.146382,-439.09178,-439.082327,-439.081383,-439.126356,33.649,-1754.3093410481,-1764.375212917,-1774.45112493,-1632.87254435
gdb_91875,CC1CC2NC2C(=N)O1,2.36309,1.70043,1.08604,3.5525,77.58,-0.2501,0.014,0.2641,1132.4106,0.161174,-419.203708,-419.195615,-419.194671,-419.236438,31.381,-1812.2742299051,-1824.082066758,-1834.7509747761,-1682.9414874601
gdb_123753,C1CC(N1)C1=NOC=N1,4.98979,1.06472,0.94154,1.5846,69.67,-0.2345,-0.023,0.2115,1218.6808,0.126846,-434.037997,-434.030699,-434.029755,-434.070898,26.63,-1560.027534576,-1569.6679553431,-1578.5578753461,-1450.550431909
gdb_62381,OC1(C#C)C2OC1C=C2,2.75097,1.82482,1.36633,3.0613,71.13,-0.2406,-0.0069,0.2337,932.8816,0.110336,-420.527322,-420.519459,-420.518515,-420.559596,30.474,-1549.3962770981,-1557.794857554,-1566.091781552,-1446.879504259
gdb_63302,CC1(C)OC(=O)C1C=O,1.87871,1.74752,1.12683,3.0417,69.21,-0.2691,-0.0445,0.2246,1118.458,0.132745,-459.008331,-458.999199,-458.998254,-459.042396,32.932,-1714.2152810021,-1723.594030516,-1733.076319015,-1599.195391338
gdb_66000,NC1(COC1=N)C1CO1,2.85509,1.30958,1.17854,1.787,69.37,-0.2505,0.0143,0.2648,1098.6886,0.136055,-455.102824,-455.094433,-455.093489,-455.136052,31.371,-1612.6353791,-1622.478485274,-1631.961401282,-1496.730074237
gdb_58422,CC(O)C1(C)C(C)C1O,1.93702,1.41413,1.20209,2.2801,81.77,-0.2222,0.064,0.2863,1235.6287,0.203439,-425.408521,-425.397726,-425.396782,-425.444112,40.474,-2100.9861007331,-2114.6532467531,-2127.694138791,-1947.0669281591
gdb_119323,CCCC12C3C4C(C13)N24,4.66068,0.99132,0.95869,1.6686,81.91,-0.211,0.0701,0.2811,1327.8962,0.170304,-365.895848,-365.887618,-365.886674,-365.929185,31.626,-1904.3693332721,-1916.9810091541,-1928.242913177,-1769.2961384951
gdb_44231,O=C1CN2C3(CC3)CC12,4.01542,1.23237,1.12725,2.2466,76.32,-0.2282,-0.0288,0.1993,1113.3728,0.147283,-401.902455,-401.894817,-401.893873,-401.9348,30.075,-1772.182052386,-1783.387480599,-1793.463392612,-1649.601306781
gdb_1478,OCC(O)CC#N,4.7756,1.52395,1.23069,4.2798,54.15,-0.2769,0.0295,0.3064,915.5776,0.112155,-361.717032,-361.709042,-361.708097,-361.74948,27.676,-1327.1903201261,-1334.6187716681,-1342.32332717,-1236.043382858
gdb_105107,COC1(CC1)C2CCC2,2.74246,1.16096,1.0209,1.0788,86.2,-0.2282,0.0822,0.3104,1324.6566,0.205084,-388.251671,-388.242138,-388.241194,-388.286561,36.093,-2139.237166846,-2153.696856733,-2166.737748771,-1985.1341341351
gdb_133606,FC(F)(F)C1NCC=C1,3.17406,1.25033,1.10344,3.0227,59.1,-0.2294,0.0076,0.237,1080.9427,0.110272,-548.316196,-548.308348,-548.307403,-548.349419,28.844,-1468.777058323,-1477.1837963961,-1485.4800928851,-1366.553332187
gdb_21121,CN=C1C=NNN=C1,5.26276,1.60159,1.23743,1.8548,71.97,-0.2182,-0.0467,0.1715,927.6236,0.108923,-374.87341,-374.866318,-374.865373,-374.904989,25.555,-1348.66744316,-1356.659397784,-1364.363325777,-1254.121289639
gdb_22844,C1CC(=NO)C=CNC1,3.16535,1.16929,0.88829,3.1658,86.95,-0.1842,-0.0057,0.1786,1292.9153,0.161857,-419.182331,-419.173877,-419.172933,-419.215394,32.69,-1798.859970012,-1810.4412761161,-1821.110184134,-1669.736188064
gdb_92416,CC1CN2CCC12C=O,2.16845,1.59165,1.2404,2.9554,78.91,-0.2233,-0.0313,0.192,1116.8933,0.170442,-403.114604,-403.105891,-403.104947,-403.148416,32.667,-1904.964839313,-1917.272800839,-1928.534704862,-1769.933687639
gdb_104089,CCC1(C)CC=CC1O,2.31591,1.35992,1.1545,1.572,85.79,-0.2484,0.0118,0.2602,1225.4349,0.205244,-388.306775,-388.297064,-388.29612,-388.340743,37.766,-2173.8154227821,-2188.1634160671,-2201.204308105,-2019.133826773
gdb_95554,OC1COC=NC2CC12,2.44778,1.73873,1.14351,1.952,73.16,-0.2364,0.0165,0.253,1059.9978,0.149344,-439.064289,-439.056427,-439.055483,-439.096696,30.554,-1737.058491129,-1748.122729817,-1758.19864183,-1614.26062741
gdb_112474,OCC1NC(=O)NC=C1,2.63959,1.34889,0.9514,4.007,71.38,-0.2113,0.0105,0.2219,1199.1454,0.137649,-455.193627,-455.184939,-455.183995,-455.227901,31.851,-1669.615078827,-1679.271814828,-1688.754730836,-1554.366148378
gdb_32838,CCCc1cc(c[nH]1)O,5.10604,0.73462,0.68061,1.9209,83.53,-0.1794,0.0488,0.2281,1693.5636,0.170826,-403.188897,-403.179163,-403.178219,-403.224351,35.688,-1951.5843654501,-1963.2516402871,-1974.51354431,-1817.5835835541
gdb_46817,O=C1CCC2OC12C#C,2.73427,1.61958,1.15728,2.9697,72.37,-0.2458,-0.0373,0.2085,1038.9491,0.111265,-420.600175,-420.592357,-420.591413,-420.632572,29.676,-1595.112190275,-1603.539008636,-1611.835932634,-1492.6726010431
gdb_51533,N=COC1CN(C1)C=O,7.30103,0.66851,0.6418,4.7969,75.24,-0.2501,0.0082,0.2583,1678.5426,0.135061,-455.141513,-455.132298,-455.131354,-455.178517,30.908,-1636.913074801,-1646.239113559,-1655.722029567,-1523.377243922
gdb_14858,OCC1OCC1C#N,3.1751,1.61951,1.18679,3.1235,61.26,-0.2685,0.01,0.2785,977.1426,0.119021,-399.782989,-399.775144,-399.7742,-399.815959,27.533,-1464.730880291,-1473.139500891,-1481.437052398,-1364.784384316
gdb_133135,CC1=C(F)C(=N)C=NO1,2.3175,1.86854,1.04117,1.4903,72.06,-0.2366,-0.0606,0.1761,1059.1175,0.099708,-477.944054,-477.936229,-477.935284,-477.976642,28.679,-1416.788565182,-1424.3211832181,-1432.0244837021,-1320.6253209681
gdb_53153,CC#CC1C2NC1C2=O,6.61843,0.78012,0.76433,2.2269,80.62,-0.2408,-0.0029,0.2379,1494.6537,0.12336,-400.662711,-400.654116,-400.653172,-400.697802,30.422,-1622.083154604,-1630.910951216,-1639.800871219,-1514.5965104851
gdb_119610,CCCC12COCC1N2,4.13111,0.89777,0.82836,1.1826,82.13,-0.2433,0.0856,0.3289,1489.7426,0.195521,-404.337329,-404.328342,-404.327397,-404.371425,33.935,-2044.3841614241,-2058.2972909721,-2070.744559496,-1896.160260534
gdb_50454,N=C1OCC(C=O)C=C1,4.86375,0.98063,0.8454,1.0526,75.95,-0.2589,-0.0556,0.2033,1291.5106,0.124769,-437.908538,-437.900506,-437.899562,-437.942228,29.173,-1639.6659567841,-1648.846413454,-1657.736333457,-1531.044148884
gdb_16469,OC12CCC3C1OC23,3.26516,2.75814,1.82232,1.6132,63.09,-0.2385,0.0689,0.3073,738.5203,0.131978,-383.683936,-383.677921,-383.676977,-383.713653,25.118,-1551.1784026581,-1561.6245449811,-1570.515092493,-1442.8132459391
gdb_106103,CC1C2C3CN1C23CO,3.56344,1.20585,1.17604,2.0667,78.66,-0.2284,0.0761,0.3044,1157.1233,0.171502,-403.070058,-403.061639,-403.060695,-403.103176,32.488,-1877.0118233991,-1889.5042725711,-1900.766176594,-1741.5451804791
gdb_95911,CC1CCNC1(C)C#N,2.01917,1.5256,1.23535,3.4557,82.59,-0.2383,0.0325,0.2708,1161.0858,0.183484,-383.296848,-383.287525,-383.286581,-383.331126,35.469,-2007.053651014,-2019.8673847941,-2031.722284822,-1865.577354401
gdb_131712,c1c(nnc(n1)CO)O,5.09536,1.04805,0.87814,2.8875,67.67,-0.2521,-0.0827,0.1694,1226.4617,0.101542,-470.015474,-470.007787,-470.006843,-470.048426,28.114,-1409.56091652,-1417.179503289,-1424.883431282,-1313.230754912
gdb_90645,CN1CC2C1C2(C)C#N,3.55751,1.09956,1.03822,4.4169,82.08,-0.2237,0.0327,0.2564,1235.0421,0.158693,-382.03521,-382.026317,-382.025373,-382.068453,33.421,-1843.216071186,-1854.5225283481,-1865.191436366,-1714.46126453
gdb_12930,COC1C2OCC12C,3.50968,1.73574,1.42976,1.5508,68.42,-0.2232,0.0697,0.2929,947.1302,0.152244,-384.881235,-384.87296,-384.872016,-384.913872,30.093,-1674.642680935,-1685.447758406,-1695.524297928,-1554.738888724
gdb_108425,OCC12CCC1C=CC2,2.58544,1.51721,1.18188,1.3136,82.91,-0.2328,0.0285,0.2614,1122.323,0.183705,-387.088173,-387.079766,-387.078822,-387.12108,32.94,-2036.983320278,-2050.3724798111,-2062.227379839,-1895.0068989921
gdb_111886,OCC1C2COCOC12,2.5793,1.45081,1.31781,3.0969,70.31,-0.2524,0.0752,0.3277,1061.6461,0.16143,-460.134356,-460.126403,-460.125459,-460.167058,30.677,-1792.9544828131,-1804.850170926,-1815.519078944,-1663.7083366101
gdb_49733,O=CC1C2CCCOC12,2.77938,1.22935,1.16365,4.0448,76.61,-0.2379,-0.0193,0.2186,1155.6542,0.160457,-423.019823,-423.011751,-423.010807,-423.052856,30.655,-1857.759847279,-1869.58148933,-1880.250397348,-1728.9774302271
gdb_82639,CC1C2CC3C1(C)C23O,2.29036,1.69987,1.31632,1.0562,82.41,-0.227,0.0726,0.2996,1087.6795,0.181832,-387.043347,-387.034494,-387.03355,-387.076087,34.872,-2008.854601844,-2021.9638923631,-2033.818792391,-1866.773386555
gdb_66976,CC12C3C(CN13)C2C=O,2.85514,1.50679,1.1524,2.0598,76.84,-0.2493,-0.0245,0.2247,1079.6367,0.147099,-401.892784,-401.884872,-401.883928,-401.925319,30.248,-1766.113412847,-1777.146903594,-1787.222815607,-1643.6518939521
gdb_900,Cc1ccn(c1)C,6.6962,1.99188,1.56575,1.8384,68.21,-0.1961,0.0494,0.2455,805.9643,0.137493,-288.680991,-288.67366,-288.672716,-288.712459,26.255,-1577.583353869,-1587.203694348,-1596.094869369,-1472.962543353
gdb_357,C(C(=O)C=O)O,10.18019,2.11712,1.7719,5.1353,41.26,-0.2516,-0.0953,0.1563,627.7041,0.069653,-342.297848,-342.291172,-342.290228,-342.328622,21.411,-980.610196827,-985.30835671,-990.64218321,-917.648453803
gdb_52652,CC#CC(O)C(C)(C)O,2.71935,0.95429,0.83331,2.4929,83.83,-0.247,0.0334,0.2804,1508.8254,0.177874,-424.207714,-424.196155,-424.195211,-424.245847,41.217,-1975.3205208841,-1986.73114454,-1998.586044568,-1836.3674379601
gdb_117223,CCNC(=O)C1CC1C,3.90928,0.79476,0.75723,3.2536,86.13,-0.2412,0.0324,0.2735,1647.7318,0.193527,-404.383055,-404.372699,-404.371755,-404.419528,37.5,-2073.077637958,-2086.131707685,-2098.579603718,-1926.345325961
gdb_52166,O=CNCC1C2COC12,4.59563,0.86477,0.82386,2.5848,73.0,-0.2432,0.0317,0.2749,1403.2586,0.148003,-439.05745,-439.048885,-439.047941,-439.0936,30.726,-1732.7669570781,-1743.3900569391,-1753.465968952,-1612.317859546
gdb_52223,O=CCCC1OC1C=O,4.2205,0.63334,0.58099,0.9535,71.88,-0.2612,-0.0505,0.2107,1810.2931,0.132128,-458.953397,-458.943827,-458.942883,-458.990006,32.299,-1679.7437015961,-1688.8476021681,-1698.330518176,-1566.3201948281
gdb_128215,CNc1ccnoc1=O,3.32562,1.42905,1.00579,5.9856,75.69,-0.2187,-0.0574,0.1614,1115.5727,0.112724,-453.949428,-453.941095,-453.940151,-453.983353,29.704,-1516.72062845,-1524.823024658,-1533.119948656,-1414.623659132
gdb_112000,CN1C2C=CC(CO)C12,2.84201,1.29361,1.12713,1.3574,79.89,-0.2211,0.0089,0.23,1164.2183,0.171312,-403.111265,-403.102614,-403.101669,-403.144347,33.213,-1902.869586762,-1915.2164538461,-1926.47773036,-1767.380353518
gdb_41773,C1CN2C=CCOC2=N1,3.59337,1.61291,1.15162,3.6393,77.29,-0.2004,0.0078,0.2082,1034.4857,0.139393,-418.029834,-418.022603,-418.021659,-418.06179,27.472,-1703.509349953,-1714.0809940761,-1723.563910084,-1587.061877314
gdb_103977,COC1(C)CN2C(C)C12,2.50306,1.48094,1.15633,1.5993,82.05,-0.226,0.0728,0.2988,1177.5072,0.192734,-404.29446,-404.284919,-404.283975,-404.328214,36.437,-2017.4834781031,-2031.048967665,-2043.496863698,-1869.0449691351
gdb_76050,CC1C(C#N)C11COC1,2.49983,1.29418,1.09177,3.9667,76.85,-0.2589,0.0204,0.2793,1174.1691,0.146996,-401.927861,-401.919001,-401.918056,-401.961806,31.969,-1788.12454604,-1798.563158255,-1808.638442759,-1666.5478148351
gdb_104172,CCC1(C)COC(C)C1,2.73439,1.06311,1.00757,1.3068,88.53,-0.2454,0.0792,0.3246,1400.9945,0.228831,-389.513449,-389.50337,-389.502426,-389.548288,38.823,-2303.162597934,-2319.0567733951,-2333.283657443,-2135.6566004921
gdb_13018,CC12OC1CCC2O,2.65122,2.43798,1.58566,1.7644,66.5,-0.2487,0.0812,0.3299,862.8278,0.154004,-384.943454,-384.935768,-384.934824,-384.975088,29.689,-1713.685663406,-1724.860343678,-1734.9368832,-1593.152479668
gdb_57028,CC(C#N)N1CCC1=O,2.4382,1.31103,1.06952,4.2382,74.1,-0.2619,0.0046,0.2665,1179.7093,0.135691,-418.042025,-418.033019,-418.032074,-418.076864,31.785,-1711.159312172,-1720.6171278201,-1730.099416319,-1596.5209479801
gdb_92656,CC1OC2COCOC12,2.74647,1.60773,1.28703,2.0961,71.14,-0.2507,0.0817,0.3323,1042.5968,0.160489,-460.144941,-460.137089,-460.136145,-460.177697,29.997,-1799.5966655781,-1811.5557321001,-1822.2246401181,-1670.384404861
gdb_63168,CC1(C)C2OCCC12C,2.25707,1.61072,1.26403,1.4728,85.4,-0.2269,0.0826,0.3095,1149.3192,0.205067,-388.289026,-388.279426,-388.278482,-388.322655,36.939,-2162.677765541,-2177.0954123251,-2190.136304363,-2007.783443981
gdb_91869,CC1CC2CC2C(=O)C1,2.28301,1.55577,1.04102,3.3375,82.69,-0.2307,-0.0048,0.2259,1204.1429,0.18403,-387.122212,-387.113846,-387.112902,-387.155039,32.999,-2058.3430991291,-2071.7579865311,-2083.612886559,-1916.3164771231
gdb_47834,N=C1CC=CCOCO1,2.60498,1.57232,1.08624,2.6689,75.24,-0.262,-0.0134,0.2486,1106.8198,0.149563,-439.081915,-439.074072,-439.073128,-439.11447,30.239,-1748.118964763,-1759.1951261221,-1769.271038135,-1625.413972376
gdb_111352,OCC1C2OC2C11CN1,2.52424,1.41776,1.07325,0.6129,71.26,-0.2478,0.0562,0.304,1143.6855,0.147122,-438.999024,-438.990663,-438.989719,-439.032228,31.579,-1696.1041162441,-1706.855227941,-1716.931139954,-1573.806377198
gdb_43965,O=C1NC23CC12C=CC3,3.26138,1.61663,1.45412,3.8034,73.43,-0.238,0.0007,0.2387,932.2719,0.1264,-400.737195,-400.730492,-400.729548,-400.768008,27.374,-1668.82253496,-1678.8375786,-1687.727498603,-1558.651407339
gdb_128430,C[NH2+]CC1=NON=C1[O-],3.67162,1.10387,0.87389,6.2407,67.7,-0.2585,-0.0333,0.2252,1279.3479,0.125193,-471.15535,-471.147276,-471.146332,-471.188408,29.523,-1496.99174549,-1506.144591764,-1515.034511767,-1387.357138064
gdb_17019,CC1C2CC1C2C#C,3.9424,1.59871,1.32291,0.673,79.01,-0.2527,0.0464,0.2991,977.3586,0.153768,-310.584805,-310.577341,-310.576397,-310.616139,29.576,-1761.981893591,-1773.297135879,-1783.373675401,-1641.772504497
gdb_122189,CCCCC1(COC1)C,3.38691,0.71272,0.67716,1.9761,89.11,-0.2415,0.0734,0.3149,1827.4664,0.227526,-389.481867,-389.471053,-389.470109,-389.519129,38.995,-2283.3446086961,-2298.7775650421,-2313.00444909,-2117.3590655611
gdb_66905,OC12C3C=CC1C=CC23,2.4262,2.10152,1.76388,1.2805,77.06,-0.2231,0.0135,0.2367,868.7926,0.137743,-384.680858,-384.67417,-384.673226,-384.711277,28.529,-1782.0747317711,-1792.988368299,-1802.471284307,-1665.2789916371
gdb_86098,CC1OC(N)=NC1C#C,2.61952,1.40475,1.0551,2.0782,75.37,-0.2295,0.0412,0.2707,1156.9962,0.135695,-418.000065,-417.991221,-417.990276,-418.033625,33.355,-1684.829034532,-1694.388506638,-1703.870795137,-1569.388086329
gdb_22250,CC(C(C)=O)C(C)=NO,2.81026,1.0514,0.8777,2.5111,78.84,-0.2383,-0.0163,0.2219,1389.8398,0.166235,-440.272807,-440.261721,-440.260777,-440.309866,38.751,-1867.5627928771,-1878.3810480371,-1889.6429520601,-1734.3131392541
gdb_30819,CCc1c(cc(o1)N)N,2.2062,1.3854,0.89632,0.7391,81.66,-0.163,0.05,0.213,1321.9763,0.159466,-419.237447,-419.227725,-419.226781,-419.272089,35.887,-1833.445756056,-1844.2313807481,-1854.9002887661,-1705.3128108191
gdb_131114,OC(C#N)C1=CON=C1,3.36051,1.20055,0.91297,2.7148,62.97,-0.2832,-0.0369,0.2463,1163.8828,0.089496,-452.732424,-452.724665,-452.723721,-452.765902,27.442,-1380.891285328,-1387.5767662141,-1394.687698202,-1291.884781259
gdb_34998,C#CC1C2CC=CCC12,2.24299,1.59915,1.52663,0.8856,85.43,-0.2309,0.0359,0.2668,1026.6988,0.160365,-348.725365,-348.71732,-348.716375,-348.757872,31.776,-1946.3365076831,-1958.176347495,-1968.844628004,-1817.7360682411
gdb_83923,CC1C2CCOC12C=O,2.38154,1.52795,1.21848,4.1217,77.22,-0.2396,-0.0159,0.2237,1105.6007,0.158865,-423.028108,-423.019541,-423.018597,-423.061413,31.902,-1862.958759344,-1874.4697844401,-1885.138692458,-1734.3470247401
gdb_17474,OC12CC1N1CC1C2,4.24732,1.9636,1.67398,2.5856,66.61,-0.2272,0.0721,0.2994,808.1742,0.143527,-363.81452,-363.807884,-363.80694,-363.844765,27.264,-1620.8500994191,-1631.7951113971,-1641.278654914,-1506.078703319
gdb_42703,O=C1C2C3CC4C1C2N34,3.2652,1.88245,1.79776,1.3472,69.98,-0.2372,-0.0248,0.2124,822.2576,0.126967,-400.679466,-400.673581,-400.672637,-400.709625,24.628,-1632.5970678991,-1643.1254139011,-1652.015333904,-1522.015549392
gdb_1509,COCC(=O)C=O,5.32554,1.53289,1.20827,1.7598,52.47,-0.2548,-0.0984,0.1563,927.7355,0.098097,-381.58674,-381.578791,-381.577847,-381.619738,25.694,-1257.7018559931,-1264.2674826601,-1271.379669666,-1173.637612808
gdb_133296,CN=C1ON=NC=C1F,2.5171,1.6356,0.99753,1.1096,68.68,-0.2582,-0.0967,0.1615,1086.0564,0.086314,-493.971083,-493.962953,-493.962009,-494.004856,28.294,-1285.145334599,-1291.5973821371,-1298.7083141251,-1196.103062517
gdb_50150,O=CC1CC2(CO2)C=C1,4.36338,0.98243,0.89769,2.8128,76.25,-0.2449,-0.0364,0.2085,1284.278,0.135111,-421.823391,-421.815271,-421.814327,-421.857573,29.916,-1734.8396193051,-1744.8540354361,-1754.336951444,-1620.1491718661
gdb_35932,C#CC1CN=COCO1,2.49807,1.53748,1.32092,1.3125,70.8,-0.2492,0.0077,0.2569,1017.6777,0.124631,-437.840967,-437.832961,-437.832017,-437.873736,29.85,-1597.264546145,-1606.4613180491,-1615.3512380521,-1488.064802456
gdb_22756,ON=C1CC(C#C)C1O,2.59506,1.17259,1.02699,1.5065,75.01,-0.2518,-0.0079,0.244,1204.9192,0.121554,-437.78967,-437.78057,-437.779626,-437.823736,33.696,-1565.075216972,-1573.58549403,-1582.475414033,-1456.689352456
gdb_44838,O=C1CC2CC1C(=O)C2,2.38446,1.83947,1.38834,4.4082,71.94,-0.2429,-0.0481,0.1948,966.4547,0.137711,-421.885859,-421.878882,-421.877938,-421.917353,28.002,-1774.0388515171,-1784.770510435,-1794.253426443,-1657.661659886
gdb_2287,CC#CC1CCC1,8.78858,1.18031,1.11373,0.1237,74.04,-0.237,0.0569,0.2939,1100.7718,0.148123,-272.55325,-272.545345,-272.5444,-272.586593,27.582,-1646.028898044,-1656.17822861,-1665.661772127,-1536.207292936
gdb_75614,CC1C(=O)C(O)C1(C)O,1.84509,1.7716,1.16806,1.7803,71.43,-0.2437,-0.0269,0.2169,1125.7654,0.155405,-460.170359,-460.160253,-460.159309,-460.204762,37.175,-1815.5466893401,-1826.0913505761,-1836.7602585941,-1687.367935946
gdb_15476,O=C1COCC1C#N,2.89263,2.06902,1.45333,4.2128,58.57,-0.2701,-0.0575,0.2125,841.2332,0.09581,-398.622686,-398.615701,-398.614757,-398.654483,24.763,-1364.481924978,-1371.65309783,-1378.764657327,-1277.1703227181
gdb_54628,NC(=O)C1=CC2CC1O2,3.81691,1.21528,1.06332,2.7229,71.18,-0.2416,-0.0438,0.1978,1123.6765,0.125394,-437.867418,-437.859892,-437.858948,-437.899904,29.093,-1613.862786704,-1623.360762928,-1632.250682931,-1504.485457968
gdb_51596,O=COC1CC1CC#C,4.11797,0.74651,0.68997,3.5766,75.92,-0.266,-0.0026,0.2634,1598.2915,0.133012,-421.793782,-421.784361,-421.783417,-421.829381,33.205,-1716.2597053241,-1725.457732246,-1734.940648254,-1602.458438138
gdb_53866,C(CC(=O)C(=O)N)C#N,4.38177,0.74164,0.63919,5.3135,67.01,-0.2595,-0.0816,0.1779,1615.5771,0.110959,-454.012423,-454.002892,-454.001948,-454.048313,32.675,-1556.2505579051,-1563.601198331,-1571.898122329,-1455.386643772
gdb_36500,C#CCC1CCC=CC1,3.6943,0.96036,0.80855,0.6769,89.64,-0.2377,0.0299,0.2675,1441.5191,0.183079,-349.945079,-349.936197,-349.935253,-349.978743,34.418,-2083.8664001951,-2096.9581204621,-2108.81302049,-1942.6210268941
gdb_39715,C1NC11C2C3C=CC1N23,3.51051,1.69108,1.48633,2.4071,75.68,-0.2167,-0.0043,0.2124,916.6915,0.138513,-380.789749,-380.783297,-380.782353,-380.820287,26.981,-1689.529704451,-1700.5908055941,-1710.073721602,-1572.448447722
gdb_126953,CCNc1cc([nH]n1)N,4.98352,0.80714,0.70645,2.3662,80.82,-0.18,0.0491,0.2291,1606.4979,0.160859,-415.403498,-415.393896,-415.392952,-415.438416,34.91,-1776.769143176,-1787.629441439,-1798.298349457,-1648.449200257
gdb_130158,c1c(n[nH]c1NC=O)N,3.94312,1.05949,0.83605,3.5167,72.2,-0.2001,-0.0055,0.1946,1287.1607,0.114415,-450.165571,-450.157036,-450.156092,-450.199143,30.88,-1491.477196398,-1499.452208279,-1507.749132277,-1388.798526237
gdb_118124,CCCC(O)C1OC1C,3.17802,0.75037,0.69263,1.0476,83.04,-0.2561,0.068,0.324,1771.456,0.202807,-425.413261,-425.402234,-425.40129,-425.450225,39.428,-2103.960493393,-2117.4820573251,-2130.5229493631,-1950.902890676
gdb_8196,CC12CC1(C)C=CC2,2.66394,2.4139,1.63394,0.2216,79.83,-0.2208,0.0256,0.2464,892.0496,0.177113,-311.879573,-311.871661,-311.870717,-311.910983,31.471,-1946.608846589,-1959.4200703331,-1970.682601865,-1813.076186407
gdb_84861,CC1C=CCC=CC1=O,2.21469,1.62201,1.19998,3.5958,84.02,-0.2308,-0.0449,0.1859,1113.69,0.15992,-385.919096,-385.910497,-385.909553,-385.952946,32.203,-1931.2286009991,-1942.7201733161,-1953.389081334,-1803.2148824721
gdb_74260,CC1=CC(C(=O)N1)(C)C,2.53395,1.38316,1.11651,3.488,82.08,-0.2102,0.0066,0.2168,1198.1288,0.169577,-403.215624,-403.205985,-403.205041,-403.249481,36.259,-1968.3557984931,-1980.0826866851,-1991.344590708,-1833.3528847241
gdb_85712,CC1OC(C#C)C1C#C,1.89813,1.70164,1.15234,1.3814,79.17,-0.2582,0.0178,0.276,1125.5497,0.13258,-384.601428,-384.592117,-384.591173,-384.636097,34.318,-1732.231691901,-1741.499372322,-1750.98228833,-1618.102865017
gdb_31213,c1coc(c1C#N)CN,2.11852,1.5896,0.94997,4.6553,74.55,-0.2445,-0.0273,0.2172,1180.7194,0.11427,-416.84441,-416.836184,-416.83524,-416.878023,29.511,-1587.496741051,-1595.6669082311,-1603.963832229,-1485.460012597
gdb_114077,CC12CC(O1)C(CO)C2,3.32474,1.1521,1.03595,0.4905,78.24,-0.2408,0.0786,0.3194,1245.0273,0.182751,-424.210426,-424.201727,-424.200783,-424.243535,33.951,-1977.0223252921,-1990.227624688,-2002.0825247161,-1834.916637152
gdb_20974,CN(C)c1ncno1,4.77636,1.69096,1.27005,3.4634,64.74,-0.2242,0.0095,0.2337,925.4039,0.11949,-395.981323,-395.97345,-395.972505,-396.014182,26.823,-1428.312140458,-1436.702563297,-1444.999487295,-1327.935800818
gdb_102555,COC(CO)C1(C)CN1,2.12836,1.28612,1.05033,3.3171,78.49,-0.2433,0.0621,0.3053,1286.1225,0.192383,-441.441002,-441.430542,-441.429598,-441.476666,38.107,-1972.7640492181,-1985.7522305,-1998.200126533,-1825.2680587681
gdb_46138,N=C1COC(CO1)C#N,4.7715,1.04548,0.88897,2.3655,68.41,-0.2808,-0.0118,0.269,1222.7288,0.11359,-453.950369,-453.942521,-453.941577,-453.983211,28.581,-1517.3111144191,-1525.717852492,-1534.01477649,-1414.534552854
gdb_110488,COC1C2C3C1N=CN23,3.98643,1.39516,1.21032,1.3305,71.28,-0.2379,-0.0118,0.2261,1037.2473,0.137158,-417.942062,-417.934866,-417.933922,-417.973797,27.804,-1648.4316300051,-1659.025236943,-1668.508152951,-1531.8454778771
gdb_96198,CC1CCCN=C(C)O1,2.00721,1.67264,0.97803,1.9243,84.58,-0.2339,0.0204,0.2544,1275.1441,0.194251,-404.37746,-404.368072,-404.367128,-404.411539,35.534,-2069.566725103,-2083.228223542,-2095.676119575,-1921.3321565601
gdb_63498,CC1(O)CC1(O)CC=O,3.16507,1.11866,0.97179,2.3521,72.76,-0.2441,-0.0305,0.2135,1258.3236,0.155044,-460.158546,-460.148702,-460.147758,-460.192875,36.836,-1808.1339255231,-1818.8429941171,-1829.5119021351,-1679.908736463
gdb_47367,O=C1CCCC(O1)C#C,2.44787,1.43948,1.14439,4.3594,73.85,-0.2606,0.0063,0.2669,1113.3656,0.135939,-421.835384,-421.82714,-421.826196,-421.868661,31.058,-1742.365334742,-1752.301939757,-1761.784855765,-1627.1069916581
gdb_33222,c1cc([nH]c1)OCCO,5.30589,0.79618,0.72574,1.3045,75.33,-0.1864,0.0562,0.2427,1541.1649,0.148317,-439.103235,-439.094388,-439.093444,-439.137842,32.488,-1761.4974566431,-1771.943598966,-1782.019510979,-1640.080112724
gdb_85162,CC1OC(=O)C1C(C)=O,2.08418,1.6921,1.0253,2.5649,69.19,-0.2614,-0.0325,0.2289,1152.8533,0.133497,-459.015733,-459.00661,-459.005666,-459.050295,32.442,-1718.8601026201,-1728.244499715,-1737.727415723,-1604.152084929
gdb_6441,CC1CC(C)(O1)C#N,3.87329,1.47213,1.29329,4.3279,68.97,-0.2742,0.0141,0.2883,1000.7953,0.140647,-363.870763,-363.862365,-363.861421,-363.903617,30.638,-1656.1430881061,-1665.9824292261,-1675.465972743,-1543.0088629871
gdb_92409,OC1CC2OCC12C#C,2.40935,1.51913,1.31205,0.9835,74.8,-0.2489,0.0272,0.2761,1043.6553,0.134874,-421.750139,-421.741927,-421.740983,-421.783044,31.693,-1688.873330037,-1698.83001534,-1708.312931348,-1573.3815536051
gdb_113064,COC1CC(CO)C1=O,3.47535,0.99387,0.8331,2.7629,73.09,-0.2348,-0.0364,0.1984,1397.4218,0.157421,-460.150361,-460.140783,-460.139839,-460.185405,34.154,-1802.9977643581,-1813.873750346,-1824.542658364,-1675.221244233
gdb_32923,CCNc1cnc(o1)O,4.57033,0.86672,0.75255,1.8024,72.87,-0.1913,0.0373,0.2286,1495.5681,0.136604,-455.173837,-455.165116,-455.164172,-455.208163,31.698,-1657.196675717,-1666.8327039211,-1676.315619929,-1541.980375736
gdb_97295,CN=CN1C2CC1C2=O,5.5403,0.89332,0.87975,3.0299,79.28,-0.2347,-0.0091,0.2256,1353.6757,0.134675,-417.937938,-417.929696,-417.928751,-417.971033,30.489,-1645.843782889,-1655.781015413,-1665.263303912,-1530.111043001
gdb_76852,OC1C(O)C2C1OC2=O,2.68484,1.62515,1.37482,5.4232,60.6,-0.2692,0.005,0.2742,951.4615,0.112302,-494.893124,-494.885377,-494.884433,-494.925748,28.971,-1505.5886187901,-1514.058735272,-1522.35565927,-1402.7794267571
gdb_35722,N#CC1NCC1C1CC1,2.20188,1.47199,0.96456,4.4461,79.79,-0.2494,0.0171,0.2666,1233.5896,0.160551,-382.042799,-382.034214,-382.03327,-382.076692,31.854,-1847.978236987,-1859.477966921,-1870.146874939,-1719.631311181
gdb_60188,CC(O)CC1CC1C#C,2.87405,0.89707,0.78047,2.1195,85.95,-0.2353,0.0546,0.2898,1541.9587,0.179723,-387.046645,-387.036358,-387.035414,-387.082321,38.29,-2010.9241265261,-2023.133569139,-2034.988469167,-1870.685277661
gdb_116709,CCC1CC1N=COC,4.14658,0.63349,0.57971,2.79,91.57,-0.2256,0.0224,0.248,2005.3766,0.191765,-404.333301,-404.322597,-404.321653,-404.370479,37.439,-2041.856555172,-2054.692251767,-2067.1401478,-1895.5666370201
gdb_5570,CCc1cc[nH]c1N,3.09446,1.76819,1.2206,1.0827,74.61,-0.1915,0.0547,0.2462,1018.8326,0.155203,-344.023049,-344.01451,-344.013566,-344.056655,31.251,-1739.432985185,-1750.07240028,-1760.148939802,-1620.033082701
gdb_132155,CC1=NC(=N)C(F)=CO1,3.21472,1.39004,0.9763,4.285,69.53,-0.2382,-0.0347,0.2035,1118.8941,0.100545,-477.999052,-477.991311,-477.990367,-478.031657,28.393,-1451.300305164,-1458.885633956,-1466.589561949,-1355.147728603
gdb_4689,c1cc([nH]c1C#N)N,6.14759,1.34636,1.10676,5.9805,71.66,-0.2029,-0.0116,0.1914,989.5458,0.098108,-357.696558,-357.689435,-357.688491,-357.727779,26.436,-1386.63801275,-1393.72258936,-1400.834148857,-1298.860798812
gdb_35422,N#CC1NC2C=CCC12,2.94779,1.47482,1.21742,4.5927,76.57,-0.2456,0.0037,0.2493,1043.7295,0.138645,-380.867567,-380.860184,-380.85924,-380.900088,28.422,-1738.361199813,-1748.838090077,-1758.321006085,-1622.524293431
gdb_45550,N=C1CC2OCCC2O1,3.1493,1.47586,1.28085,3.1738,72.34,-0.2551,0.0276,0.2827,1031.0469,0.150454,-439.118548,-439.111235,-439.110291,-439.1509,28.275,-1771.10650196,-1782.515243089,-1792.591155102,-1648.274125246
gdb_23360,CC12OC3C(C13)C2=NO,2.95565,1.63242,1.26288,1.9316,71.81,-0.2322,0.0157,0.2479,994.5234,0.122493,-437.770152,-437.762346,-437.761402,-437.802128,30.461,-1552.8274963101,-1562.149770014,-1571.039690017,-1443.130137984
gdb_124401,CC(C#C)C1=NOC=C1,3.30015,1.13016,0.98684,2.5705,75.65,-0.2653,-0.0133,0.252,1215.1355,0.123278,-400.711564,-400.703121,-400.702177,-400.745441,30.953,-1652.738851781,-1661.6620297611,-1670.551949764,-1544.4904117361
gdb_67008,OC12C3CN(CC1=O)C23,2.6973,2.00623,1.40074,1.6489,68.53,-0.224,-0.0272,0.1968,911.0972,0.125033,-437.851458,-437.84444,-437.843495,-437.882661,28.146,-1603.847743064,-1613.6644938601,-1622.553786354,-1493.665320281
gdb_87830,CC1NC11CC2OC12C,2.81683,1.34965,1.15561,1.3598,79.51,-0.2379,0.0691,0.307,1165.5208,0.169336,-403.091974,-403.083043,-403.082099,-403.125249,34.178,-1890.764310643,-1902.935475207,-1914.19737923,-1755.396186636
gdb_56275,NC(=O)OCCC1CO1,5.91084,0.59937,0.56647,3.4393,69.65,-0.2659,0.0564,0.3223,1895.6761,0.146409,-476.241883,-476.232171,-476.231227,-476.278661,33.666,-1711.824471712,-1721.727191241,-1731.803103254,-1591.51342616
gdb_54765,CC12CN(C1)C2C(N)=O,2.68305,1.50902,1.1454,2.0411,76.04,-0.2399,0.0279,0.2677,1110.6296,0.159729,-419.167709,-419.159068,-419.158124,-419.201045,33.054,-1789.6845334141,-1801.1484953351,-1811.817403353,-1660.7320614231
gdb_77946,CC1C2N(C)C1C21CO1,2.60882,1.58276,1.134,1.5834,81.08,-0.2142,0.091,0.3053,1135.1213,0.169586,-403.041659,-403.033178,-403.032234,-403.074119,33.325,-1859.191195308,-1871.6447389221,-1882.906642945,-1723.311651466
gdb_3208,CN1C2CC2C1=O,3.87652,3.19642,2.05101,3.6287,58.22,-0.235,0.0136,0.2486,648.7055,0.113804,-324.566515,-324.56009,-324.559146,-324.59675,23.436,-1369.415400736,-1377.826531372,-1385.531714383,-1277.135809723
gdb_60449,CC(C)COCC(C)O,3.89103,0.61544,0.55304,1.6089,86.91,-0.2548,0.0754,0.3302,2085.8907,0.225299,-426.628942,-426.617022,-426.616078,-426.667066,42.431,-2238.9596421081,-2253.6979459911,-2267.9248300391,-2073.258988059
gdb_7146,CCOC(=O)CCO,6.59489,0.8008,0.72696,0.6032,65.69,-0.2672,0.018,0.2852,1544.5773,0.15124,-422.112319,-422.102499,-422.101555,-422.148488,32.89,-1682.9741179281,-1692.8090664851,-1702.885606007,-1565.030663833
gdb_24077,c1cc([nH]c1)OCC#N,3.9982,1.04444,0.9074,3.8867,71.64,-0.1984,0.0041,0.2025,1244.2598,0.113767,-416.835082,-416.827037,-416.826093,-416.868772,29.303,-1581.643337099,-1589.927083408,-1598.224007406,-1479.654926838
gdb_6398,CCC([NH3+])CC([O-])=O,4.60171,1.02353,0.88751,6.5322,68.37,-0.2451,0.032,0.2771,1304.6632,0.165579,-402.245231,-402.236307,-402.235363,-402.278977,32.601,-1754.1066556411,-1765.3924050061,-1776.061940533,-1627.905183106
gdb_89946,OC1CC2(CNC12)C#N,3.21834,1.30938,1.09454,3.0625,73.01,-0.2572,0.0116,0.2688,1102.6921,0.137752,-417.980832,-417.973082,-417.972138,-418.013206,29.996,-1672.7601539351,-1683.006120887,-1692.489036895,-1556.574980058
gdb_130734,O=C1NN=NC=CC1=O,2.74322,1.73684,1.06682,2.4158,69.12,-0.2663,-0.1174,0.1489,1002.9431,0.078037,-468.781162,-468.773896,-468.772952,-468.814767,25.695,-1262.870647626,-1268.976310196,-1275.494246179,-1180.321211167
gdb_28137,C1C=Cc2c1nc(o2)N,5.11718,1.29675,1.04228,1.4875,76.34,-0.1801,-0.0085,0.1716,1086.8473,0.115092,-416.843276,-416.836273,-416.835329,-416.874413,27.687,-1586.785145845,-1595.722756532,-1604.01968053,-1483.194705107
gdb_19367,COC12CC1C1OC21,4.42328,1.7134,1.54209,1.0672,63.8,-0.2317,0.0625,0.2942,862.0858,0.128908,-383.638918,-383.631752,-383.630808,-383.670299,27.388,-1522.929202496,-1532.6530819601,-1541.543629472,-1415.6082207531
gdb_24652,c1cncnc1N2CC2,4.56515,1.22901,1.0085,3.1087,79.62,-0.2392,-0.0253,0.2139,1140.7748,0.127505,-396.956806,-396.949709,-396.948765,-396.988833,26.68,-1645.75530412,-1655.522481705,-1664.412401708,-1535.985782259
gdb_92216,CC1OC2CC3CC2C13,3.06586,1.6574,1.54891,1.5127,80.68,-0.2324,0.0905,0.3228,980.6806,0.186126,-387.088833,-387.081877,-387.080933,-387.11978,29.577,-2037.3974762181,-2051.69715131,-2063.552051338,-1894.191137292
gdb_90345,OC1CC2=CCCC2=C1,3.9189,1.19537,0.98884,2.0087,87.21,-0.2083,-0.011,0.1973,1215.0824,0.161249,-385.918736,-385.910848,-385.909904,-385.951629,30.792,-1931.0026977591,-1942.940428975,-1953.609336993,-1802.3884531191
gdb_66103,CC1(COC2CC12)C#N,2.62822,1.48202,1.32558,4.1014,74.71,-0.2506,0.0347,0.2853,1044.9882,0.148242,-401.950137,-401.942039,-401.941095,-401.982512,31.3,-1802.1029365241,-1813.0197105971,-1823.09562261,-1679.541016189
gdb_117929,CCC(=O)C(C)CCO,2.55542,0.77433,0.66406,3.2482,82.94,-0.2383,-0.0066,0.2317,1793.1779,0.202244,-425.449842,-425.438128,-425.437184,-425.488365,40.469,-2126.9154001221,-2140.005865371,-2153.046757409,-1974.836083936
gdb_11088,C#CC1CC(N1)C#N,7.47969,1.07661,1.05212,4.3947,68.84,-0.2596,-0.0026,0.2571,1083.2474,0.107355,-341.534376,-341.526819,-341.525875,-341.566559,27.448,-1433.4715194561,-1441.1729374131,-1448.877492915,-1339.920595209
gdb_7918,CC1OC(=O)C=C1N,3.51003,1.84774,1.29265,6.8474,65.31,-0.233,-0.0101,0.2229,915.1641,0.119443,-399.862198,-399.854667,-399.853723,-399.893742,28.388,-1514.435240672,-1523.040899098,-1531.338450605,-1413.593916863
gdb_114227,OCC1CC2(CN2)C=C1,4.65878,0.90789,0.83048,2.2477,82.21,-0.2238,0.0214,0.2452,1412.6851,0.17177,-403.125661,-403.116969,-403.116024,-403.159351,33.169,-1911.903206326,-1924.2243455411,-1935.485622055,-1776.7954985541
gdb_42541,O=C1C2C3C1NC23C#N,4.61385,1.2265,1.1361,3.5529,67.78,-0.252,-0.0342,0.2178,1022.2577,0.089902,-415.553332,-415.54656,-415.545616,-415.584664,25.964,-1405.1852962631,-1412.490756041,-1419.601688029,-1315.0881815521
gdb_61240,CC(CC#N)N1CC1C,1.90948,1.51829,0.95243,3.6898,83.24,-0.2353,0.0345,0.2697,1291.8871,0.181173,-383.263672,-383.253725,-383.25278,-383.298593,36.577,-1986.23541243,-1998.657580594,-2010.511853113,-1845.162604104
gdb_111514,OCC1C2CC2CC1O,2.75724,1.38997,1.15315,2.7565,77.02,-0.2435,0.0585,0.302,1140.4891,0.184467,-424.219699,-424.211259,-424.210315,-424.252374,33.695,-1982.8412162491,-1996.2090404761,-2008.063940504,-1840.463189203
gdb_23738,Cc1cnccc1F,3.31435,2.21519,1.33872,1.2461,66.25,-0.2578,-0.0172,0.2406,854.7008,0.108266,-386.754998,-386.748303,-386.747358,-386.785961,24.918,-1487.282298733,-1495.5246294481,-1503.228557441,-1393.105120504
gdb_75686,OC1C(=N)N2CC12C=O,3.07555,1.30376,1.07785,4.4934,69.09,-0.2631,-0.0595,0.2036,1099.5906,0.110834,-453.894843,-453.886437,-453.885493,-453.928166,30.302,-1482.468049685,-1490.524637736,-1498.821561734,-1379.993319949
gdb_36979,C1CC1CCC2COC2,4.77182,0.63041,0.6177,2.0043,85.84,-0.2414,0.0803,0.3217,1889.6126,0.206055,-388.255576,-388.246042,-388.245098,-388.291645,34.669,-2141.6875894911,-2156.146651869,-2169.187543907,-1988.3243898911
gdb_35585,N#CC1OC2CCOC12,2.84166,1.59064,1.3355,4.3763,67.89,-0.2713,-0.0032,0.2681,978.2361,0.12602,-437.880684,-437.873402,-437.872457,-437.912804,27.397,-1622.187321098,-1631.838409518,-1640.727702012,-1512.580324068
gdb_30872,Cc1cc(c([nH]1)OC)N,2.6838,1.25831,0.90815,1.1713,81.38,-0.1638,0.0546,0.2184,1318.0245,0.158578,-419.228278,-419.218118,-419.217174,-419.263902,36.074,-1827.692126035,-1838.2029017851,-1848.871809803,-1700.175394636
gdb_40743,C1CC1C1OC2COC12,3.79078,1.16457,1.04946,0.9841,75.75,-0.2433,0.0609,0.3042,1199.7841,0.159858,-422.964039,-422.956285,-422.95534,-422.996888,29.759,-1822.7548852231,-1834.776075136,-1845.444355645,-1693.857006515
gdb_70804,CC12CC3(O)C(C13)C2=O,2.92475,1.54447,1.22088,2.473,72.69,-0.2348,0.0076,0.2424,1036.2,0.13448,-421.79859,-421.790517,-421.789573,-421.830746,31.522,-1719.2767685961,-1729.3206776501,-1738.8035936581,-1603.314987923
gdb_41844,C1OC2CC3OC1C2O3,2.96077,2.06718,1.77534,0.5917,65.1,-0.2476,0.0841,0.3318,825.9711,0.140051,-458.976101,-458.97017,-458.969226,-459.006357,24.835,-1693.9906659321,-1705.378071755,-1714.860987763,-1576.5805944871
gdb_12039,NC1(CC2CC12)C#N,3.85499,1.72194,1.54062,2.9298,68.75,-0.2657,0.0283,0.294,867.6635,0.131675,-342.761235,-342.75387,-342.752926,-342.792545,28.267,-1575.484963773,-1585.0839689461,-1593.974516458,-1468.015262397
gdb_98631,OCC(=O)C1C2COC12,4.16984,1.02051,0.94234,4.0897,70.29,-0.247,-0.0274,0.2196,1256.8811,0.134854,-458.92226,-458.914023,-458.913079,-458.955815,30.473,-1660.2049538631,-1670.145323932,-1679.62823994,-1544.865034609
gdb_94435,CC1CCC11COC1C,2.28173,1.34666,1.23969,1.8235,85.07,-0.2386,0.0753,0.3139,1206.4783,0.204982,-388.27056,-388.261068,-388.260124,-388.305006,35.946,-2151.0901843471,-2165.5756021031,-2178.616494141,-1996.7085376401
gdb_110484,OCC1C2C3C4C3N2C14,4.1522,1.30144,1.28565,2.9435,73.48,-0.2206,0.068,0.2886,1032.1364,0.149188,-401.843805,-401.83671,-401.835765,-401.875622,28.162,-1735.378649536,-1746.9248151361,-1757.00009964,-1612.4665791791
gdb_78654,CN1C2C3C1C(=O)C23C,2.45985,1.74483,1.41547,2.7793,75.91,-0.2091,0.0061,0.2152,1004.7431,0.146494,-401.900633,-401.89239,-401.891446,-401.933131,31.452,-1771.0387309881,-1781.864516256,-1791.940428269,-1648.55399426
gdb_3259,C1CC=CC=CC1,3.4114,3.29154,1.78693,0.654,72.85,-0.2097,-0.0196,0.1902,731.1849,0.151159,-272.600604,-272.594192,-272.593248,-272.631206,24.671,-1675.74395923,-1686.8301607331,-1696.314331759,-1564.2023519531
gdb_118155,COCC(C)C1CCC1,3.40411,0.78195,0.66883,0.9855,90.44,-0.2501,0.0867,0.3368,1776.7709,0.227928,-389.47599,-389.465367,-389.464423,-389.512195,38.666,-2279.6567383031,-2295.2095488681,-2309.436432916,-2113.0079181551
gdb_129684,c1c(c(on1)NC=O)N,3.09473,1.31783,0.92883,6.4061,69.32,-0.2309,-0.0245,0.2064,1167.2874,0.101873,-470.007418,-469.999359,-469.998415,-470.040821,28.742,-1404.505704016,-1411.890857437,-1419.59478543,-1308.458548967
gdb_83873,CC1C2OCCC(O)C12,1.99975,1.83579,1.2912,1.9128,78.15,-0.2414,0.0708,0.3122,1084.6725,0.183599,-424.211572,-424.202877,-424.201933,-424.244702,33.777,-1977.7414506061,-1990.949260038,-2002.804160066,-1835.648940155
gdb_106110,CCC12C3CC1C(C)N23,2.2502,1.68873,1.21323,1.6198,85.94,-0.2279,0.0864,0.3143,1147.1459,0.194698,-367.160506,-367.151881,-367.150936,-367.193477,33.931,-2070.1019902801,-2084.2429055951,-2096.690174119,-1921.428165437
gdb_38919,C1C2NC3COC=NC123,3.25875,1.77591,1.28222,1.7768,73.7,-0.2098,0.0095,0.2193,957.3113,0.139158,-417.963915,-417.957216,-417.956272,-417.994798,27.27,-1662.144584182,-1673.0500630931,-1682.532979101,-1545.023794386
gdb_52256,O=COCC1CC2NC12,4.47831,0.82094,0.79041,5.2577,73.09,-0.2423,0.0138,0.256,1451.5699,0.14772,-439.054495,-439.046062,-439.045118,-439.088998,30.517,-1730.912667983,-1741.618599032,-1751.694511045,-1609.430063128
gdb_107539,CCC12CC1CN2C=O,2.2601,1.42974,1.0191,4.2221,81.21,-0.2332,0.0235,0.2568,1232.7343,0.170527,-403.142176,-403.133189,-403.132245,-403.176235,33.353,-1922.2665174611,-1934.4025415211,-1945.664445544,-1787.3903605101
gdb_130423,[NH3+]CC1=NC(=O)N=N[N-]1,2.99962,1.3778,0.95776,7.858,66.66,-0.2426,-0.0837,0.1589,1143.7827,0.102126,-466.172877,-466.165042,-466.164098,-466.205953,28.173,-1347.4576058081,-1354.9826937361,-1362.6866217291,-1250.8450651501
gdb_108560,COC12COC3CC1C23,3.31826,1.4718,1.26566,1.735,74.12,-0.2383,0.0778,0.3161,1049.9242,0.159846,-422.97766,-422.969921,-422.968977,-423.009875,30.221,-1831.3021853121,-1843.3327878601,-1854.001695878,-1702.006465898
gdb_88898,CC1OC1CC#CC#C,6.78118,0.57176,0.5498,2.4148,92.02,-0.243,-0.0126,0.2303,1969.7022,0.13263,-384.618206,-384.60848,-384.607535,-384.65386,34.646,-1742.760037903,-1751.767302089,-1761.249590588,-1629.249307384
gdb_102145,CCN(CC#C)C(=O)C,1.87118,1.33071,0.90529,3.1924,82.17,-0.2405,0.0264,0.2669,1363.8931,0.167807,-403.145508,-403.13476,-403.133816,-403.182915,37.8,-1924.357377449,-1935.3883581601,-1946.650262183,-1791.58212063
gdb_96084,CC1OCCC2(O)CC12,2.59429,1.4948,1.11054,1.0365,78.43,-0.2408,0.082,0.3228,1158.3198,0.18283,-424.222259,-424.213601,-424.212657,-424.255049,34.374,-1984.4476392891,-1997.6786665541,-2009.533566582,-1842.1417757781
gdb_24685,c1ccc2c(c1)CCO2,3.67087,1.55589,1.11068,1.4899,82.31,-0.2075,0.0006,0.2081,1058.59,0.140003,-384.771147,-384.764441,-384.763496,-384.802325,26.833,-1838.731891872,-1849.6342332381,-1859.116521737,-1722.4124310691
gdb_60451,CC(O)CCOC(C)C,3.94074,0.58748,0.53276,0.4703,87.2,-0.2434,0.0723,0.3157,2174.8462,0.225114,-426.631599,-426.619643,-426.618699,-426.670053,42.597,-2240.6269335211,-2255.34264708,-2269.569531128,-2075.133357442
gdb_4161,OCC1CCC1=NO,2.61063,1.80707,1.13007,2.0261,68.39,-0.2484,-0.0033,0.2451,1036.252,0.14151,-400.94272,-400.934458,-400.933514,-400.975663,30.357,-1564.6209004561,-1574.5449552911,-1584.028498808,-1451.286499966
gdb_90607,OC1CC2C1C(O)C2=O,2.81947,1.38438,1.04531,1.4915,68.76,-0.2551,-0.0321,0.223,1122.7641,0.134766,-458.93819,-458.929734,-458.92879,-458.971347,31.76,-1670.2011722331,-1680.0041178311,-1689.487033839,-1554.611504397
gdb_112229,COC1CC(=O)C1C#N,2.02758,1.51952,0.98509,6.1799,71.25,-0.2687,-0.046,0.2227,1196.8365,0.122066,-437.887609,-437.878646,-437.877702,-437.922143,31.494,-1626.5328209231,-1635.1290667141,-1644.018986717,-1518.4406306191
gdb_61959,CC(CCC#C)NC=O,2.37432,0.88446,0.69719,3.571,82.84,-0.2535,0.0272,0.2807,1628.8698,0.168357,-403.14967,-403.139035,-403.13809,-403.186679,37.57,-1926.9690699071,-1938.0709591351,-1949.332235649,-1793.9440645061
gdb_12960,OC1C2OC(=O)C12O,2.76605,2.27718,1.70062,3.0986,50.51,-0.2597,-0.0137,0.246,766.5337,0.082198,-455.586416,-455.579454,-455.57851,-455.617424,25.917,-1217.3172592801,-1223.613684586,-1230.132248078,-1135.9920928801
gdb_28455,Cc1cc(c(cn1)C)O,3.11749,1.32433,0.94033,2.4545,83.28,-0.2377,-0.0017,0.236,1243.5834,0.147908,-402.028643,-402.019857,-402.018913,-402.062284,32.669,-1851.366158078,-1861.8512059591,-1871.927117972,-1729.598664137
gdb_46200,O=C1OCC11C2CC1C2,3.19721,1.59522,1.22561,4.107,72.22,-0.2665,0.0025,0.269,1009.372,0.13768,-421.797851,-421.790899,-421.789955,-421.829305,27.349,-1718.813039445,-1729.5603860881,-1739.043302096,-1602.410747454
gdb_30112,CC1OC1C1=NC=CN1,3.78604,1.13474,1.09244,2.4863,75.19,-0.2191,0.0202,0.2393,1166.5952,0.137515,-418.031294,-418.023412,-418.022468,-418.064109,29.577,-1704.425513093,-1714.588648857,-1724.071564865,-1588.517070685
gdb_20868,CCCc1c[nH]nc1,6.54324,1.01002,0.93832,2.2175,73.82,-0.2316,0.0268,0.2583,1265.2652,0.155873,-344.014522,-344.006509,-344.005565,-344.047939,28.999,-1734.082215942,-1745.0517007711,-1755.128240293,-1614.5637142571
gdb_58646,CC(O)C1(CO1)C1CO1,2.62916,1.42885,1.06487,2.1313,70.72,-0.2624,0.0756,0.338,1155.809,0.157111,-460.113774,-460.104611,-460.103667,-460.147857,34.16,-1780.0390925751,-1791.175494798,-1801.844402816,-1651.659536301
gdb_52038,C(CC(C=O)C=O)C=O,2.45524,0.7954,0.63445,1.6491,72.17,-0.2608,-0.0669,0.1939,1668.7383,0.130989,-458.980395,-458.970096,-458.969152,-459.018467,33.52,-1696.6851895781,-1705.331636089,-1714.814552097,-1584.1797284771
gdb_16674,OC1CN2CC2C1O,2.95595,2.30719,1.74733,1.0991,62.67,-0.2348,0.0575,0.2922,799.2112,0.144023,-400.970556,-400.963475,-400.962531,-401.001484,27.942,-1582.08824098,-1592.753383944,-1602.236927461,-1467.489409855
gdb_100744,NC(C([NH3+])CO)C([O-])=O,2.89343,1.02332,0.79367,5.5378,68.09,-0.2435,0.026,0.2695,1398.0368,0.159447,-493.502848,-493.492807,-493.491862,-493.538057,36.255,-1726.635566639,-1737.2197609421,-1747.8880414511,-1598.346371661
gdb_112364,CCC1NC(=O)NC1=N,2.38016,1.36683,0.90698,1.378,75.07,-0.2507,0.0064,0.2571,1271.7569,0.149091,-435.340909,-435.332061,-435.331117,-435.374845,32.727,-1749.7649208701,-1760.209808175,-1770.285720188,-1627.566328246
gdb_99319,C1CN1CCC(=O)CO,5.89006,0.60383,0.57169,2.7566,76.95,-0.241,-0.0258,0.2152,1922.5483,0.168711,-440.264981,-440.255052,-440.254108,-440.301722,34.964,-1862.6519074431,-1874.196190516,-1885.458094539,-1729.202705958
gdb_28861,OC1=NC=NC(=N)C=C1,3.4298,1.39344,1.05496,2.9473,75.8,-0.2475,-0.0778,0.1697,1070.7997,0.103492,-432.897535,-432.890408,-432.889464,-432.929495,27.014,-1472.228985332,-1480.19960465,-1487.903532643,-1375.532358468
gdb_110316,CCC1C2C(C)OC12C,2.06142,1.49191,1.03238,1.3942,86.56,-0.2259,0.0841,0.31,1294.176,0.204074,-388.265215,-388.255307,-388.254363,-388.299458,37.592,-2147.7361487421,-2161.9605227541,-2175.001414792,-1993.2271177081
gdb_74818,CC1=CC2NC2(C1)C#N,3.72328,1.16654,1.00032,3.5311,80.28,-0.2478,-0.0064,0.2414,1198.7313,0.136863,-380.876499,-380.868499,-380.867555,-380.908909,30.624,-1743.9661102011,-1754.055827412,-1763.53874342,-1628.05955032
gdb_96444,CC1CCOCC2CC12,2.02579,1.80737,1.21218,1.3158,84.4,-0.2399,0.0759,0.3157,1139.1459,0.208424,-388.280776,-388.272431,-388.271487,-388.313076,34.02,-2157.5008162911,-2172.70598687,-2185.746878908,-2001.7725352701
gdb_91332,CC1CC2CC(C)(C2)O1,2.5709,1.567,1.19576,1.1386,85.53,-0.2324,0.0824,0.3149,1158.2712,0.206468,-388.297648,-388.289067,-388.288122,-388.330103,35.013,-2168.088148139,-2183.1452265941,-2196.185491123,-2012.4571310131
gdb_118139,COCC(O)C1NC1C,3.57145,0.77204,0.70883,1.7846,80.38,-0.2451,0.0759,0.321,1695.6937,0.192469,-441.44576,-441.43511,-441.434166,-441.482431,37.902,-1975.7497370401,-1988.6186916121,-2001.066587645,-1828.8856481531
gdb_102941,CNC(COC=N)C#N,2.06687,1.17829,0.8832,4.1294,74.83,-0.2475,0.0101,0.2576,1366.0848,0.146604,-435.254152,-435.244097,-435.243152,-435.290393,34.444,-1695.324122557,-1705.011606499,-1715.086891003,-1574.571938178
gdb_112785,OCC1CC(O)C1C#C,2.41232,1.20852,0.91575,2.3518,77.27,-0.2535,0.0376,0.2911,1295.3374,0.157297,-422.972104,-422.962464,-422.96152,-423.006655,35.854,-1827.8157453081,-1838.6534532471,-1849.322361265,-1699.9858869181
gdb_101024,CCC(O)C1(CC1)OC,2.18338,1.23056,0.95214,0.3937,81.83,-0.2423,0.0673,0.3097,1375.6444,0.202833,-425.402221,-425.391428,-425.390484,-425.438082,39.728,-2097.0327940331,-2110.7011950711,-2123.742087109,-1943.283048889
gdb_67407,CC12C3CN1CC23C#C,2.82485,1.51448,1.27978,1.1091,84.19,-0.2225,0.0355,0.2581,1055.9247,0.147067,-364.711506,-364.703419,-364.702475,-364.743758,31.811,-1789.035689108,-1799.959993289,-1810.035905302,-1666.6526088381
gdb_32913,CCCc1ncc(o1)N,4.21179,0.8449,0.73912,2.6622,80.32,-0.1953,0.0255,0.2208,1572.9824,0.15977,-419.250775,-419.24144,-419.240496,-419.285781,33.703,-1841.809196008,-1852.8376666831,-1863.5065747011,-1713.904664047
gdb_116540,CCN=C(C=O)N1CC1,2.52913,1.17857,0.91885,2.0408,82.31,-0.235,-0.072,0.163,1334.072,0.157303,-419.181338,-419.171699,-419.170755,-419.21646,34.151,-1798.236853575,-1809.074561514,-1819.743469532,-1670.405112658
gdb_86608,OC1CN(C2CC2)C1=O,3.58594,1.10791,0.91035,2.5137,74.15,-0.2396,0.0209,0.2605,1280.6122,0.147234,-439.080612,-439.071668,-439.070724,-439.115349,32.071,-1747.301320536,-1757.6865944861,-1767.762506499,-1625.965552787
gdb_85062,CC1OC(=O)C(C)C1O,2.38852,1.56943,1.09606,5.147,71.59,-0.26,0.018,0.278,1145.6269,0.158429,-460.218538,-460.209418,-460.208474,-460.252121,34.073,-1845.7794454511,-1856.942830561,-1867.611738579,-1717.086134677
gdb_36583,C#CCCC1(CN1)C#C,2.90626,0.92551,0.76577,1.3769,84.6,-0.2484,0.0369,0.2853,1485.2215,0.14491,-364.715038,-364.705429,-364.704485,-364.749866,35.651,-1791.2520508961,-1801.2212863791,-1811.297198392,-1670.4854338101
gdb_77959,CC1C2C(O)C1C2C#C,3.33456,1.19244,0.98753,1.2583,82.74,-0.2491,0.0443,0.2934,1223.4136,0.157768,-385.795676,-385.786679,-385.785735,-385.829174,34.447,-1853.7814402191,-1865.023263954,-1875.692171972,-1725.5468385241
gdb_40442,C1NC1C12COCC1N2,3.53813,1.2306,1.1179,1.5223,74.98,-0.2382,0.0719,0.3101,1145.9764,0.16196,-419.152934,-419.145205,-419.144261,-419.185645,29.855,-1780.4130879391,-1792.449338068,-1803.118246086,-1651.068422823
gdb_58164,CC(C)C(C)C(=O)C#N,2.67377,1.03626,0.88713,3.7133,80.53,-0.2902,-0.0844,0.2058,1393.006,0.167948,-403.181409,-403.170828,-403.169884,-403.217399,37.556,-1946.885578058,-1958.0213527721,-1969.283256795,-1813.2211409861
gdb_113112,OCC1CC(C1)OC=O,5.70207,0.64424,0.6237,4.8595,74.42,-0.2755,0.0108,0.2863,1755.9996,0.157623,-460.166904,-460.157374,-460.15643,-460.202699,33.569,-1813.3786457451,-1824.284752165,-1834.953660183,-1686.073384879
gdb_54459,CC(=O)C12OC1C1CC21,3.55407,1.35635,1.13047,2.1564,73.11,-0.2392,-0.0296,0.2097,1094.9989,0.133677,-421.769178,-421.761057,-421.760113,-421.80214,30.79,-1700.8204738881,-1710.8342625101,-1720.317178518,-1585.3644654691
gdb_131782,c1c(onc1O)CCO,6.02454,0.74692,0.69893,1.6168,68.17,-0.249,-0.0024,0.2466,1550.5063,0.12396,-475.016641,-475.007978,-475.007034,-475.051013,31.036,-1570.8257094481,-1579.60958043,-1588.499500433,-1462.3758390141
gdb_60912,CC(C=O)C1=NCCO1,3.31277,1.06992,0.88226,3.8781,74.02,-0.2463,-0.0195,0.2269,1323.7847,0.146898,-439.114881,-439.10565,-439.104706,-439.150662,31.746,-1768.8054264571,-1779.010605324,-1789.086517337,-1648.124778104
gdb_25987,c1cc([nH]c1)OC(=O)N,5.04142,1.06753,0.88115,2.6942,69.89,-0.1908,0.029,0.2198,1240.9136,0.1139,-454.020582,-454.01248,-454.011535,-454.05401,30.101,-1561.370403836,-1569.617754623,-1577.914051112,-1458.961562545
gdb_120778,OCCC1NC1C1CN1,3.284,0.84142,0.74744,2.8692,78.96,-0.2361,0.0648,0.3009,1568.0511,0.183567,-420.344123,-420.334646,-420.333702,-420.379278,34.732,-1900.0432862261,-1912.759756111,-1924.614656139,-1758.861291334
gdb_12355,OC1CC=CCC1O,2.98252,2.01978,1.51396,2.2641,68.1,-0.2514,0.0158,0.2671,884.8187,0.15526,-384.954115,-384.946569,-384.945625,-384.985575,29.728,-1720.3755368551,-1731.6380683871,-1741.714607909,-1599.733166551
gdb_41391,C1OC23COC2=NCC13,2.74143,2.04991,1.36602,3.6929,68.59,-0.2437,-0.0054,0.2383,920.2395,0.126256,-437.828876,-437.82219,-437.821246,-437.859978,26.233,-1589.6773348261,-1599.70241861,-1608.592338613,-1479.431533634
gdb_88243,CC1NC1C#CCC#C,3.45501,0.7246,0.62984,1.4241,87.59,-0.2397,0.0318,0.2714,1761.1462,0.145206,-364.721844,-364.711864,-364.710919,-364.759105,35.409,-1795.52287715,-1805.259306794,-1815.334591298,-1676.282989461
gdb_76283,CC1N(C)C(=O)CC1=O,2.4026,1.57196,1.01592,2.5893,73.32,-0.2444,-0.0371,0.2073,1159.4463,0.146524,-439.156383,-439.147247,-439.146303,-439.190708,32.893,-1794.8483049751,-1805.113097197,-1815.18900921,-1673.254003518
gdb_109851,COC1C(O)C1OC=O,2.33242,1.27795,1.04266,3.8499,66.11,-0.2451,0.001,0.2461,1199.0289,0.132912,-496.071801,-496.062308,-496.061364,-496.106555,33.226,-1617.3674244691,-1626.519015725,-1636.0019317331,-1502.523864834
gdb_75314,CC1=CCN2CC12C#C,2.38148,1.70276,1.18467,1.7547,84.66,-0.2214,0.0114,0.2328,1087.7512,0.146654,-364.764031,-364.755631,-364.754687,-364.796593,32.71,-1821.995599333,-1832.723493197,-1842.79940521,-1699.807046853
gdb_130941,c1c(nno1)CCC=O,6.35659,0.68567,0.65188,2.3679,68.52,-0.2589,-0.0473,0.2116,1608.4903,0.111071,-453.930404,-453.922054,-453.921109,-453.965391,28.536,-1504.7828972341,-1512.874625789,-1521.170922278,-1403.352342474
gdb_59603,CC(C)C1CCC(=O)O1,2.66978,1.20554,1.08023,4.2497,77.87,-0.2622,0.0166,0.2788,1246.1937,0.182557,-424.28971,-424.28044,-424.279496,-424.324053,34.519,-2026.7737488481,-2039.6207406051,-2051.475640633,-1885.4424068141
gdb_28271,CC1=Cc2cncn2C1,5.13181,1.22965,1.00435,4.3727,84.6,-0.1969,-0.0166,0.1803,1156.8677,0.139082,-380.925698,-380.918442,-380.917498,-380.957309,28.042,-1774.838925492,-1785.3955093991,-1794.878425407,-1658.4309859201
gdb_83585,CC1C2COC1OCC2,2.5469,1.65905,1.56438,2.3252,76.3,-0.2471,0.0786,0.3258,1004.8952,0.185961,-424.248172,-424.240607,-424.239663,-424.279696,30.837,-2000.7082800061,-2014.625174608,-2026.4800746361,-1857.607990101
gdb_123503,c1c2ncncn2nn1,4.30814,1.79139,1.26527,2.1504,68.59,-0.2585,-0.0848,0.1737,872.4078,0.081975,-427.869132,-427.863576,-427.862632,-427.899103,21.544,-1293.87335728,-1301.0520602401,-1307.569996223,-1208.939386621
gdb_108909,OCC1=NC(CN1)C=O,3.3206,1.03301,0.86209,2.7858,70.61,-0.2346,-0.0314,0.2032,1319.8363,0.135868,-455.160908,-455.152012,-455.151068,-455.195525,31.445,-1649.0836118561,-1658.609825985,-1668.092741993,-1534.049916994
gdb_61734,CC(NC=O)C#CC=O,3.62983,0.65273,0.59076,2.2053,79.38,-0.2642,-0.0703,0.1938,1810.3771,0.121441,-437.887198,-437.876999,-437.876055,-437.925145,33.591,-1626.2749147241,-1634.095559391,-1642.985479394,-1520.324412637
gdb_31930,CCc1ncc(o1)C=O,3.27201,1.09432,0.86133,2.2365,76.76,-0.2588,-0.066,0.1927,1321.3346,0.124239,-437.941023,-437.932637,-437.931693,-437.975217,29.464,-1660.050586649,-1669.0089051331,-1677.898825136,-1551.745043285
gdb_32627,CCn1ccc(c1N)O,2.93831,1.26094,0.95973,0.4633,79.3,-0.176,0.053,0.229,1254.0188,0.159208,-419.233955,-419.224087,-419.223143,-419.269407,35.69,-1831.254494628,-1841.9485030061,-1852.617411024,-1703.629831681
gdb_50059,O=CC1CN1C(=O)C#C,2.87117,1.30015,1.16827,4.0116,71.35,-0.2613,-0.0589,0.2024,1078.5854,0.097897,-436.643926,-436.635199,-436.634254,-436.678021,30.444,-1473.9621651901,-1480.9293976171,-1488.632698101,-1378.965460207
gdb_32721,COC=Nc1ccoc1,6.45906,0.73099,0.67761,3.0077,77.89,-0.2086,-0.0032,0.2054,1614.2723,0.123904,-437.898765,-437.89024,-437.889296,-437.933169,29.91,-1633.5333113271,-1642.40440606,-1651.294326063,-1525.3595448531
gdb_46906,O=C1CCC2CC2CO1,3.21648,1.34793,1.04243,4.495,75.31,-0.2559,0.0157,0.2716,1150.4913,0.161428,-423.051146,-423.043371,-423.042427,-423.083824,30.372,-1877.4153116861,-1889.42332391,-1900.092231928,-1748.410128939
gdb_25288,c1cnc([nH]1)C#CC=O,8.03459,0.6787,0.62584,6.5668,90.31,-0.2387,-0.079,0.1597,1644.9974,0.090275,-415.623342,-415.615562,-415.614618,-415.656817,27.033,-1449.117201353,-1455.7901320591,-1462.901064047,-1360.364838429
gdb_43518,N=C1NC(=O)OC1C#C,2.67621,1.47738,1.04021,2.4484,66.65,-0.2791,-0.0143,0.2648,1082.1984,0.089242,-452.762918,-452.755157,-452.754213,-452.795788,28.473,-1400.026544774,-1406.710770642,-1413.82170263,-1310.638515233
gdb_68462,CC12CC(COC1=O)O2,2.41038,2.0885,1.36457,4.0655,67.62,-0.2462,0.0009,0.2471,953.01,0.136451,-458.986905,-458.97934,-458.978395,-459.018718,29.334,-1700.7702731681,-1711.132329285,-1720.6146177841,-1584.337233236
gdb_46199,O=C1NCC11C2CN1C2,3.17037,1.6631,1.25704,3.7449,73.45,-0.2395,0.0148,0.2543,990.4329,0.137836,-417.940385,-417.933155,-417.932211,-417.972063,28.204,-1647.379297412,-1657.9515690441,-1667.434485052,-1530.757377271
gdb_15119,C1CC1OCCC#N,8.70765,0.76361,0.73534,3.7772,70.01,-0.2636,0.0323,0.2959,1494.438,0.141217,-363.852506,-363.843974,-363.84303,-363.88673,29.77,-1644.686656293,-1654.441911207,-1663.925454724,-1532.412118504
gdb_52908,CC#CC1(CCC1)C#N,2.50338,1.06039,0.84919,4.2891,86.06,-0.2601,0.0197,0.2799,1428.4163,0.146473,-364.793707,-364.78403,-364.783086,-364.830209,33.889,-1840.617556417,-1850.5441212881,-1860.620033301,-1720.9013893971
gdb_69042,OC12CC1(CC2=O)C=O,2.94301,1.38391,1.15681,2.5028,70.49,-0.252,-0.0577,0.1943,1052.3344,0.110195,-457.758159,-457.749826,-457.748882,-457.791275,30.587,-1557.5727193681,-1565.675743085,-1573.972667083,-1455.328285435
gdb_25130,N=C1NC=NC(=N1)C#C,3.73384,1.29955,0.96403,2.3025,78.87,-0.2382,-0.0765,0.1617,1124.6446,0.091195,-411.79445,-411.787148,-411.786203,-411.826453,27.324,-1395.613901486,-1402.586153985,-1409.696458464,-1305.577655148
gdb_92973,NC(=O)C1C=CCC1O,2.37912,1.6405,1.15253,4.1218,73.13,-0.2418,0.0015,0.2432,1080.3102,0.148609,-439.129819,-439.121313,-439.120368,-439.163494,32.506,-1778.179155899,-1788.8392787911,-1798.914563295,-1656.176973592
gdb_918,N=C1OC=NC=C1,5.96876,2.87856,1.94199,1.2327,56.03,-0.2407,-0.0592,0.1815,601.5686,0.080879,-339.465889,-339.460617,-339.459673,-339.49494,19.562,-1158.010128672,-1164.478491444,-1170.40468644,-1084.735902742
gdb_60393,CC(C)COC1CC1C,3.36827,0.76798,0.68891,0.8112,90.59,-0.2404,0.0862,0.3265,1786.4415,0.226344,-389.481094,-389.469994,-389.46905,-389.518036,40.531,-2282.859544239,-2298.113033011,-2312.339917059,-2116.673198224
gdb_16438,OC1C2C3CC2C13O,3.41927,2.21872,1.70345,1.3321,64.17,-0.2465,0.062,0.3085,789.9073,0.130384,-383.657954,-383.65108,-383.650136,-383.688528,27.378,-1534.8744638201,-1544.781575912,-1553.672123424,-1427.0470823141
gdb_80271,OC1C2OC(=N)C=CC12,2.80617,1.63275,1.4298,3.1337,73.16,-0.2391,-0.0375,0.2016,956.5639,0.125496,-437.874801,-437.8673,-437.866356,-437.906914,29.086,-1618.495685651,-1628.0093496,-1636.899269603,-1508.884296058
gdb_5482,c1nc(c(o1)C=O)O,3.71962,1.92532,1.26865,3.8275,57.38,-0.2499,-0.0613,0.1886,850.1556,0.072904,-434.578414,-434.571998,-434.571053,-434.609257,22.908,-1200.3676136811,-1206.118106157,-1212.043046135,-1125.572305935
gdb_42199,O=C(C#N)C12CC1CO2,2.9806,1.44276,1.07375,5.0293,69.71,-0.2696,-0.0927,0.177,1069.5639,0.09985,-436.65472,-436.646895,-436.645951,-436.687762,28.231,-1480.735497336,-1488.268742881,-1495.972670874,-1385.0780253761
gdb_7875,CC1=CC(=O)CC1=O,3.75844,1.75732,1.21531,2.2051,66.96,-0.2464,-0.0872,0.1591,933.1643,0.106252,-382.605379,-382.597908,-382.596964,-382.637616,26.68,-1502.2257980591,-1509.9811817901,-1517.685737292,-1408.812925792
gdb_52355,C(COC=O)C#CC#N,11.9072,0.43732,0.43282,1.2161,78.7,-0.2973,-0.0543,0.243,2290.264,0.099262,-436.69136,-436.682077,-436.681133,-436.727448,30.558,-1503.727427096,-1510.345764519,-1518.049692512,-1409.98134755
gdb_36622,N#CCNC12CC1OC2,5.48032,0.77374,0.74065,2.517,73.65,-0.2386,0.0167,0.2552,1488.831,0.135773,-417.952513,-417.944093,-417.943149,-417.986527,30.759,-1654.989726564,-1664.815262486,-1674.298178494,-1539.833667447
gdb_41020,C1OC23C1OC1C2NC31,3.17415,2.0264,1.5101,1.716,67.97,-0.241,0.0447,0.2857,860.4021,0.126155,-437.744518,-437.738518,-437.737574,-437.774606,25.381,-1536.7419306041,-1547.197485562,-1556.087405565,-1425.859835286
gdb_37749,C1OCC23OC4C2C1C34,3.44915,1.92868,1.49824,1.9035,70.63,-0.236,0.0684,0.3044,873.4985,0.137774,-421.71783,-421.71166,-421.710716,-421.748056,25.994,-1668.599141756,-1679.837200437,-1689.320116445,-1551.4262687131
gdb_2429,CC12CC3CC1C23,5.23866,2.73732,2.35937,0.2939,67.57,-0.2384,0.1023,0.3407,648.6045,0.149749,-272.537685,-272.531719,-272.530775,-272.566905,24.285,-1636.261720459,-1647.6277909761,-1657.111962002,-1523.8528957441
gdb_113323,CCC1OC1(CN)C#N,2.55752,1.05918,0.85036,5.3219,77.71,-0.2534,0.0111,0.2645,1419.9531,0.157881,-419.193662,-419.183559,-419.182615,-419.229221,35.82,-1805.9702744911,-1816.516818254,-1827.185726272,-1678.412755007
gdb_55790,[O-]C(=O)CC1=CC[NH2+]C1,3.91075,0.91396,0.90005,5.0224,75.13,-0.2252,-0.004,0.2212,1347.7258,0.148498,-439.119944,-439.111359,-439.110415,-439.154368,31.288,-1771.982504524,-1782.593054205,-1792.668966218,-1650.450326458
gdb_112302,CCC1OC(=O)C2OC12,2.85913,1.37612,1.0341,4.2264,68.44,-0.2644,-0.014,0.2504,1160.513,0.135717,-458.986191,-458.978161,-458.977216,-459.019135,29.83,-1700.3222317421,-1710.3924961741,-1719.8747846731,-1584.5989044891
gdb_98180,COC(=O)C(C)(O)C=O,2.22897,1.30443,1.21239,2.1653,65.61,-0.2528,-0.037,0.2158,1155.9436,0.131119,-496.135044,-496.124535,-496.123591,-496.171359,35.715,-1657.0529761561,-1665.567018268,-1675.049934276,-1543.18895807
gdb_51961,O=CNCC(=O)C1CN1,5.43784,0.7047,0.65597,2.2351,72.47,-0.2558,-0.0439,0.2119,1653.3682,0.135516,-455.159814,-455.150637,-455.149693,-455.19571,31.662,-1648.39711701,-1657.7470011101,-1667.229917118,-1534.166006159
gdb_31524,CCc1[nH]c(c(n1)N)O,3.26812,1.07496,0.86461,1.2895,76.36,-0.1855,0.0453,0.2308,1359.4527,0.148722,-435.308602,-435.299297,-435.298353,-435.343276,34.208,-1729.491987607,-1739.6501032991,-1749.726015312,-1607.756496625
gdb_44009,O=C1NC23CC2(CC3)N1,3.72345,1.45726,1.37102,3.5023,71.31,-0.2338,0.0469,0.2807,975.9401,0.138822,-418.010624,-418.003641,-418.002696,-418.04163,28.818,-1691.454902063,-1702.182168418,-1711.664456917,-1574.411295874
gdb_68375,CC12CN(C1)CC(=O)C2,2.81318,1.53839,1.18932,2.6762,78.17,-0.2082,-0.02,0.1882,1090.4244,0.171598,-403.148909,-403.140919,-403.139975,-403.181256,31.949,-1926.491535558,-1939.2531860911,-1950.515090114,-1790.5410831991
gdb_128150,CNc1cn[nH]c1C=O,2.78036,1.2744,0.88048,3.8696,79.13,-0.2103,-0.052,0.1583,1260.8459,0.125637,-434.091721,-434.08318,-434.082235,-434.125225,30.593,-1593.739828092,-1602.600255172,-1611.489547666,-1484.641113352
gdb_112778,CNC1CN(C)C1C#N,2.43956,1.27929,0.94844,3.2628,80.53,-0.2296,0.0166,0.2462,1302.3608,0.170749,-399.303045,-399.293322,-399.292378,-399.337799,34.964,-1862.338152943,-1874.01170287,-1885.273606893,-1727.537924581
gdb_113620,CCC1CC1C(=O)C#C,3.4961,0.87207,0.83395,2.6559,85.89,-0.2594,-0.0565,0.2029,1478.0454,0.156806,-385.864545,-385.85478,-385.853836,-385.899844,35.405,-1896.9973575401,-1907.7572543631,-1918.426162381,-1769.892899554
gdb_60354,CC(C)OCC(C)C#N,3.48892,0.69732,0.66755,4.0369,84.17,-0.2679,0.0374,0.3053,1789.3524,0.191302,-404.371497,-404.360375,-404.359431,-404.408886,39.128,-2065.824888936,-2078.398286769,-2090.846182802,-1919.667375183
gdb_82524,CC12C(O)C1CC21CN1,2.27319,1.61528,1.36456,2.5534,78.96,-0.2251,0.0676,0.2928,1065.9409,0.170384,-403.087424,-403.078596,-403.077651,-403.120374,34.238,-1887.9091446931,-1900.144942684,-1911.406219198,-1752.3370802611
gdb_109995,CCC1C(C)CC1C=O,1.87205,1.41861,1.01525,2.8242,85.78,-0.2456,-0.025,0.2205,1316.1824,0.204079,-388.297519,-388.287298,-388.286354,-388.333275,37.394,-2168.0071994781,-2182.0351631731,-2195.076055211,-2014.4475895611
gdb_24870,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,2.02009,2.01999,1.01002,0.0008,57.56,-0.2836,-0.0154,0.2681,1041.3649,0.080931,-506.08897,-506.081981,-506.081037,-506.120828,25.883,-1319.3470851351,-1325.625940189,-1332.143876172,-1235.445366781
gdb_9493,CC1OCC1(N)C#N,3.07247,1.65602,1.52653,3.1731,65.15,-0.2649,0.0175,0.2824,912.4814,0.129948,-379.906551,-379.898217,-379.897273,-379.939352,30.076,-1529.996208854,-1538.986530297,-1547.877077809,-1423.206099725
gdb_82641,CC1C2CC3C2(C)C13O,1.99433,1.74543,1.53058,0.9259,82.57,-0.2283,0.078,0.3064,1061.0682,0.181754,-387.047084,-387.038225,-387.03728,-387.0798,34.84,-2011.199602977,-2024.3051284421,-2036.159400961,-1869.1033274721
gdb_64765,OC1(CC#C)CCC=C1,3.5994,1.08898,1.0218,1.0671,82.77,-0.2457,0.0175,0.2632,1239.5693,0.157935,-385.869917,-385.86091,-385.859966,-385.903666,34.573,-1900.368335888,-1911.603884533,-1922.272792551,-1772.291238952
gdb_61535,OC(CC1(O)CC1)C#N,3.53595,0.92332,0.86427,3.0015,72.62,-0.2707,0.0017,0.2725,1367.7984,0.146024,-439.07367,-439.064282,-439.063338,-439.108164,34.823,-1742.9451530581,-1753.051813012,-1763.127725025,-1621.456900622
gdb_24024,C#CCc1ccccc1,4.31709,1.04174,0.85276,0.4424,87.37,-0.2409,-0.002,0.2389,1313.8933,0.137065,-347.589789,-347.581839,-347.580895,-347.623503,30.415,-1861.603967413,-1871.7263150921,-1881.2092311,-1747.1318931061
gdb_22860,C1C(=NO)C(=O)C(=N1)N,3.16156,1.3798,0.96664,0.4999,70.8,-0.2354,-0.0896,0.1457,1126.0666,0.101199,-469.990723,-469.982557,-469.981613,-470.023434,30.254,-1394.029441261,-1401.347451219,-1409.051379212,-1297.548049984
gdb_4476,Cc1c(nc([nH]1)N)O,3.59225,1.79731,1.20987,2.9387,65.35,-0.1709,0.0497,0.2206,956.3077,0.119864,-396.027919,-396.019748,-396.018804,-396.060008,29.967,-1457.551549822,-1465.754974979,-1474.052526486,-1356.692028252
gdb_10320,CCN(C=O)C(=N)C,2.57403,1.88956,1.19183,1.2138,71.65,-0.2508,-0.0155,0.2353,1035.5844,0.15321,-381.160651,-381.151708,-381.150764,-381.194466,31.948,-1689.10362584,-1699.48889979,-1709.565439312,-1569.578849065
gdb_74021,CC1=C2COC2C2OC12,2.4954,1.94125,1.27216,2.6327,74.67,-0.2393,-0.0111,0.2282,996.788,0.136072,-421.763482,-421.756028,-421.755084,-421.795342,28.632,-1697.2461826241,-1707.6785197491,-1717.1614357571,-1581.098659287
gdb_16679,CC1C2CC1C(=N)O2,4.28891,1.73594,1.6223,3.2046,69.56,-0.2519,0.0336,0.2855,862.0266,0.144186,-363.856813,-363.850128,-363.849184,-363.887383,26.662,-1647.3893375561,-1658.3036015931,-1667.78714511,-1532.8218818811
gdb_67048,CC12COC3C(N1)C23O,2.15507,2.05596,1.60995,1.5922,70.27,-0.2067,0.0617,0.2684,933.1828,0.147956,-439.032634,-439.024821,-439.023877,-439.064345,31.109,-1717.194693734,-1728.289680363,-1738.365592376,-1593.960083751
gdb_65147,CC1(CN1)C1CC(=N)O1,3.96762,1.01531,0.99485,2.9019,77.25,-0.2555,0.0282,0.2836,1268.2297,0.159382,-419.184081,-419.175415,-419.174471,-419.21796,32.694,-1799.958110762,-1811.4063849581,-1822.075292976,-1671.3463761581
gdb_96900,CN=C1OC2(C)CCC12,3.01782,1.27044,1.06073,2.4692,82.61,-0.2411,0.0322,0.2733,1230.1211,0.169983,-403.141833,-403.132715,-403.131771,-403.176077,33.651,-1922.051281874,-1934.105102255,-1945.367006278,-1787.291214088
gdb_73101,CC12CCC1CC(=O)N2,2.63592,1.48049,1.24233,3.8744,78.93,-0.237,0.0382,0.2752,1099.6761,0.172307,-403.199712,-403.191467,-403.190522,-403.232511,32.456,-1958.3708752851,-1970.9725110231,-1982.233787537,-1822.7040569941
gdb_75733,CN1C(=O)C=C(C)C1=N,2.6037,1.59605,1.00184,1.3608,79.54,-0.2542,-0.0705,0.1837,1155.6873,0.136279,-418.078487,-418.069644,-418.0687,-418.112047,31.859,-1734.03954533,-1743.599644945,-1753.082560953,-1618.598597127
gdb_70131,CC12CN1C=NCC2=O,2.37443,1.97938,1.26065,2.2965,73.55,-0.2323,-0.0323,0.2,998.6392,0.136064,-418.007774,-417.999749,-417.998805,-418.040551,30.239,-1689.666501413,-1699.73990339,-1709.222819398,-1573.734213663
gdb_95107,NC1CCC2NC12C#N,2.45681,1.57428,1.16306,2.8493,76.74,-0.241,0.0136,0.2546,1087.607,0.150732,-398.129267,-398.121225,-398.120281,-398.161708,31.227,-1753.633513855,-1764.584800923,-1774.660712936,-1630.752818948
gdb_62198,NC(COCC#C)C#N,2.15908,1.07271,0.98699,3.6857,73.86,-0.2701,0.0122,0.2823,1314.3593,0.134065,-417.956725,-417.946664,-417.94572,-417.993341,35.106,-1657.632794472,-1666.428588125,-1675.911504133,-1544.109513773
gdb_14258,OC1CC2C1NC2=O,3.86753,1.78951,1.63377,4.2102,61.05,-0.2419,0.0278,0.2697,820.0654,0.119806,-399.798156,-399.791185,-399.79024,-399.829434,26.406,-1474.2483092941,-1483.2053727601,-1491.502296758,-1373.2400680911
gdb_43312,O=C1C=CC2C=CCC12,2.78793,1.80508,1.24512,3.3017,78.26,-0.2364,-0.046,0.1904,992.5806,0.138613,-384.739177,-384.732272,-384.731328,-384.770771,27.36,-1818.670429142,-1829.4478962171,-1838.930812225,-1702.612012083
gdb_8665,CCC(C)(C=O)C=O,2.18021,1.79297,1.42158,3.5558,68.24,-0.2521,-0.0396,0.2125,1003.3729,0.149653,-384.961748,-384.952085,-384.95114,-384.996558,33.361,-1725.1653130521,-1735.0994080311,-1745.175320044,-1606.6250978981
gdb_70196,CC12CC1OC(=N)CO2,3.41679,1.36631,1.16327,2.9606,73.93,-0.2393,0.0182,0.2575,1095.6109,0.147723,-439.072722,-439.06469,-439.063746,-439.105138,31.314,-1742.3502745261,-1753.307836684,-1763.383748697,-1619.558058388
gdb_52402,C1C(CO1)CCNC=O,5.25301,0.60642,0.58425,2.4833,76.74,-0.2483,0.0282,0.2765,1874.6343,0.170974,-440.28575,-440.276044,-440.275099,-440.323267,33.247,-1875.6846418641,-1887.3688594441,-1898.630135958,-1742.722387363
gdb_20681,CC1=NC(=N)C=NO1,3.93536,1.99594,1.33525,1.7819,65.33,-0.2611,-0.0653,0.1958,862.5346,0.095661,-394.764894,-394.757946,-394.757001,-394.796519,24.941,-1292.843615011,-1300.037378187,-1307.148310175,-1205.063891037
gdb_8931,OCC(O)C(O)C#N,3.82733,1.26924,1.0048,5.2351,57.96,-0.2836,0.0072,0.2908,1098.9152,0.116716,-436.927471,-436.918366,-436.917422,-436.961373,31.771,-1418.7187828661,-1426.336114617,-1434.633666124,-1319.101101607
gdb_128273,CNc1[nH]nc(n1)OC,6.46222,0.89031,0.79344,3.8286,72.44,-0.2045,0.047,0.2515,1432.2284,0.137135,-451.342785,-451.333608,-451.332664,-451.376931,32.191,-1602.33795641,-1611.687213001,-1621.170129009,-1486.648514643
gdb_46854,N=C1NCC2NC2C1=O,2.53302,1.78823,1.23599,6.2268,72.17,-0.2307,-0.046,0.1847,1002.6482,0.126597,-434.059392,-434.051768,-434.050824,-434.091776,29.058,-1573.453089631,-1582.888942464,-1591.778862467,-1463.651564811
gdb_60351,CC(C)COC(C)C#C,3.11868,0.77245,0.64493,1.1908,89.39,-0.2524,0.0404,0.2928,1804.7195,0.201431,-388.256718,-388.245306,-388.244362,-388.293981,41.137,-2142.404204769,-2155.6848052451,-2168.725697283,-1989.790250915
gdb_83188,OC1C2CNC(=O)CC12,3.15562,1.29971,1.13074,5.0998,71.36,-0.2274,0.0421,0.2695,1107.8114,0.149891,-439.108045,-439.100077,-439.099132,-439.140727,30.914,-1764.515774933,-1775.5134976671,-1785.588782171,-1641.890476189
gdb_102699,CCC(COC=O)OC,3.18068,0.89502,0.74548,3.9098,76.54,-0.2607,0.013,0.2737,1551.9848,0.179286,-461.378116,-461.367127,-461.366183,-461.415683,37.315,-1945.5734567391,-1957.341133016,-1969.196033044,-1806.009180049
gdb_105924,CCC12C3C4OC1C4N23,3.69829,1.43823,1.34002,0.3314,73.23,-0.2425,0.0608,0.3034,1019.6268,0.148305,-401.855439,-401.848266,-401.847322,-401.887257,28.397,-1742.6790892421,-1754.1763091401,-1764.252221153,-1619.767646394
gdb_47366,O=C1CCCC(N1)C#C,2.82205,1.23123,0.90549,3.6534,79.05,-0.2401,0.0231,0.2631,1264.7161,0.148742,-401.964478,-401.956018,-401.955074,-401.997851,32.219,-1811.1020430931,-1821.791658908,-1831.867570921,-1689.1663767401
gdb_96059,OC1CCOC1OC=N,2.47219,1.56816,1.38832,1.034,68.28,-0.2486,0.0063,0.2549,1017.4864,0.149102,-476.22527,-476.217176,-476.216232,-476.258046,30.686,-1701.3996646951,-1712.317693786,-1722.393605799,-1578.577328125
gdb_103249,CC1(CO)C2CC(=O)C12,3.18151,1.10359,1.05407,4.5905,76.82,-0.2366,-0.008,0.2286,1222.5375,0.157657,-423.011437,-423.002405,-423.001461,-423.045076,34.008,-1852.4975568051,-1863.716790216,-1874.385698234,-1724.095410207
gdb_34262,N#CC12CN3CCC1C23,4.16644,1.32118,1.19181,4.1187,77.03,-0.2443,0.0161,0.2604,1045.0161,0.139188,-380.847466,-380.84061,-380.839666,-380.878654,27.444,-1725.747641404,-1736.5552289111,-1746.038144919,-1609.074265525
gdb_113996,OCC1OC1CCC#C,4.10719,0.64503,0.60341,1.5332,78.45,-0.2628,0.0515,0.3144,1830.5004,0.156578,-422.964808,-422.954762,-422.953818,-423.001123,35.748,-1823.2374396441,-1833.8203789291,-1844.489286947,-1696.51450713
gdb_125517,Cc1cnn(n1)CC=O,4.31154,0.91368,0.80234,2.5554,73.08,-0.2522,-0.0395,0.2127,1401.2764,0.123625,-434.083752,-434.07487,-434.073926,-434.12011,29.801,-1588.739208871,-1597.385655382,-1606.275575385,-1481.431404817
gdb_75095,CC1=CNC(=O)C=CC1,3.30129,1.26225,0.97284,3.8006,82.71,-0.2141,-0.0306,0.1835,1213.8027,0.149152,-401.9985,-401.990212,-401.989268,-402.031355,31.621,-1832.451154291,-1843.248701654,-1853.324613667,-1710.190438276
gdb_64313,CC1(CCC=CC=C1)C,2.49311,1.42365,1.14433,0.5465,94.76,-0.2108,-0.0187,0.1921,1208.853,0.20692,-351.178125,-351.169078,-351.168134,-351.21156,36.092,-2229.7622426951,-2244.5275294651,-2257.568421503,-2075.0022080611
gdb_15085,CCC(OC)C1CC1,2.55197,1.55319,1.05076,1.0743,78.72,-0.2457,0.0923,0.338,1203.4709,0.198803,-350.187383,-350.177751,-350.176807,-350.221785,34.995,-2002.743919202,-2016.252305445,-2028.700828987,-1857.461780504
gdb_43922,C1CC2(C1)C=CC(=O)O2,4.2504,1.18562,1.0865,4.8022,75.7,-0.2654,-0.0435,0.222,1133.1575,0.137093,-421.869889,-421.862539,-421.861595,-421.901846,28.661,-1764.0175327871,-1774.5151308481,-1783.998046856,-1647.930877823
gdb_26352,CC(O)C1=CNC=C1O,2.50553,1.44449,0.94435,1.8943,74.7,-0.193,0.0416,0.2347,1209.5623,0.147412,-439.11021,-439.101009,-439.100064,-439.144295,34.724,-1765.874331918,-1776.098336055,-1786.173620559,-1644.129428301
gdb_125192,Cc1c2c(no1)onn2,3.50157,1.65752,1.13293,4.413,65.33,-0.2718,-0.0888,0.1829,969.581,0.076563,-468.741042,-468.733843,-468.732899,-468.773291,25.63,-1237.694986546,-1243.842692219,-1250.360628202,-1154.294647883
gdb_41453,C1OC23CCC4C2OC134,2.91174,2.1528,1.64601,2.8825,71.17,-0.2272,0.0445,0.2717,852.4596,0.136872,-421.684623,-421.67833,-421.677386,-421.714858,26.705,-1647.7614503931,-1658.9223254671,-1668.405241475,-1530.594224931
gdb_16619,CC1=CC2NC2C1O,3.30671,2.15603,1.5144,2.2451,69.35,-0.2308,0.0093,0.2401,859.7706,0.143435,-363.845255,-363.838015,-363.837071,-363.8764,28.3,-1640.136588534,-1650.702585076,-1660.186128593,-1525.929950534
gdb_66833,CC12C3C4CN(C14)C23C,2.64441,1.93999,1.45944,1.5191,82.37,-0.212,0.0902,0.3021,986.9855,0.171303,-365.931905,-365.924133,-365.923189,-365.963608,31.293,-1926.995425285,-1939.894500289,-1951.156404312,-1790.8968808021
gdb_65101,CC1(CO1)C12CC1OC2,3.04356,1.39629,1.13865,2.7081,74.78,-0.2336,0.0673,0.301,1114.8508,0.15789,-422.958438,-422.950098,-422.949154,-422.991522,32.13,-1819.2402073141,-1830.8936769531,-1841.562584971,-1690.489793221
gdb_29431,c1c(nc([nH]1)NC=N)O,5.55272,0.99419,0.84321,3.5886,73.52,-0.1802,0.0019,0.1822,1279.7089,0.11532,-450.17576,-450.167898,-450.166953,-450.208117,29.893,-1497.870885599,-1506.268211037,-1514.564507526,-1394.4297920031
gdb_51410,N=COC1C2CC1C=C2,4.78,0.98049,0.96407,3.099,80.12,-0.2389,0.0045,0.2434,1269.8413,0.148707,-401.907745,-401.900072,-401.899128,-401.941026,29.432,-1775.501574996,-1786.685040394,-1796.760952407,-1653.508177815
gdb_87635,CC1C(=O)NC11CC1O,2.85672,1.20502,1.06119,4.7176,73.75,-0.2382,0.0372,0.2754,1189.8883,0.145734,-439.084624,-439.075418,-439.074473,-439.118637,34.145,-1749.8188866441,-1760.039753236,-1770.11503774,-1628.028802379
gdb_55953,CC(=O)NC1CC=CC1,3.77066,0.88671,0.88217,3.4136,82.08,-0.2396,0.0182,0.2578,1431.4122,0.171102,-403.200355,-403.190994,-403.19005,-403.236812,33.66,-1958.774363572,-1970.675699266,-1981.937603289,-1825.402973203
gdb_107805,OCC12CN3C(C13)C2O,2.67644,1.62201,1.30167,1.2552,69.97,-0.2449,0.0524,0.2974,1009.767,0.148107,-439.005288,-438.997366,-438.996422,-439.037571,31.048,-1700.0348326201,-1711.0614207681,-1721.137332781,-1577.159157785
gdb_62132,CC(CC#C)OCC=O,2.18199,0.90841,0.66906,2.9739,78.36,-0.2555,-0.0273,0.2281,1645.7592,0.153886,-422.991531,-422.980754,-422.97981,-423.02908,37.04,-1840.0063626511,-1850.1305928571,-1860.799500875,-1714.0577762431
gdb_5074,Cc1c(c[nH]c1O)N,3.2493,1.98654,1.24525,1.1408,67.68,-0.1629,0.0596,0.2225,937.8787,0.130251,-379.950642,-379.941762,-379.940818,-379.983576,32.045,-1557.663708173,-1566.311409702,-1575.201957214,-1450.9570577411
gdb_74733,CC1=CC2OC11CCC21,2.28651,2.13239,1.49845,2.1195,80.47,-0.2198,0.0003,0.2201,961.3965,0.158957,-385.762725,-385.75527,-385.754326,-385.794069,30.838,-1833.10439116,-1845.3138337731,-1855.982741791,-1703.518135079
gdb_13400,OCCC1CCC=C1,5.71222,0.97525,0.87807,1.3171,77.05,-0.2362,0.0268,0.2631,1327.7143,0.177739,-349.012517,-349.003994,-349.00305,-349.046137,31.211,-1893.356550322,-1905.783738558,-1917.04627009,-1760.954661358
gdb_38129,C1CC2C=CC3OC2C13,2.72292,2.03995,1.80485,1.846,77.13,-0.2308,0.0037,0.2344,871.634,0.163597,-385.882224,-385.876048,-385.875104,-385.912293,27.054,-1908.0910891511,-1921.1031157751,-1931.772023793,-1777.7047590951
gdb_52484,CC#CC#CC1CC1O,5.38512,0.55798,0.52646,1.1807,100.53,-0.2198,-0.0062,0.2135,2092.8544,0.133236,-384.632088,-384.62186,-384.620916,-384.670391,34.94,-1751.4711178411,-1760.1633725091,-1769.646288517,-1639.6226586631
gdb_118039,CCCC(O)C(O)C=O,3.5639,0.74027,0.64894,2.3282,76.62,-0.2607,-0.0363,0.2244,1750.7815,0.179036,-461.374064,-461.363274,-461.362329,-461.410584,38.425,-1943.0307902711,-1954.923340839,-1966.777613358,-1802.809511658
gdb_83587,OC1C2CCC1COC2,2.50705,1.61148,1.54258,0.825,76.21,-0.254,0.0641,0.3181,1003.4752,0.185983,-424.242607,-424.234893,-424.233949,-424.274315,31.353,-1997.2161924211,-2011.0395881821,-2022.89448821,-1854.2313641721
gdb_123153,COCCOCC(C)O,2.14984,1.09904,0.81189,2.5368,80.02,-0.2427,0.0766,0.3193,1515.7646,0.203103,-462.540222,-462.529146,-462.528201,-462.57714,39.347,-2046.9538107791,-2060.443999261,-2073.48426379,-1893.611318976
gdb_56098,CC(=O)CNC(=N)C#N,4.05587,0.77423,0.65537,4.5049,74.31,-0.2535,-0.0406,0.2129,1624.0507,0.122028,-434.103139,-434.093109,-434.092164,-434.140697,33.674,-1600.904725854,-1608.830792033,-1617.720084527,-1494.3499326
gdb_13718,CCCOC1CC1C,5.06888,0.86725,0.80514,0.8631,79.93,-0.2397,0.0931,0.3328,1527.908,0.198452,-350.191045,-350.181244,-350.1803,-350.226299,35.041,-2005.04185716,-2018.444194382,-2030.892717924,-1860.29435613
gdb_47091,O=C1CCC2CCCC12,2.42539,1.69,1.16857,2.7821,80.89,-0.2327,-0.0137,0.219,1110.8559,0.185558,-387.146925,-387.139126,-387.138182,-387.179713,30.875,-2073.8507290461,-2087.6214140511,-2099.476314079,-1931.7996341891
gdb_78324,CC1C2N1C1COC21C,3.06825,1.41273,1.22878,0.4898,78.71,-0.2271,0.058,0.2852,1117.5455,0.170257,-403.080021,-403.071732,-403.070788,-403.112283,32.725,-1883.263695566,-1895.8377209081,-1907.099624931,-1747.259904942
gdb_60092,CC(O)CC1(CO1)C=O,2.3667,1.26011,0.9877,3.0216,72.83,-0.2614,-0.0395,0.2219,1265.2666,0.155951,-460.152128,-460.14237,-460.141426,-460.186979,35.438,-1804.1065727611,-1814.8696071291,-1825.538515147,-1676.208943399
gdb_49933,O=CC1CC(CC#C)C1,5.23955,0.68924,0.64566,2.5141,83.1,-0.2476,-0.025,0.2226,1691.6835,0.157083,-385.856978,-385.847596,-385.846652,-385.892223,34.107,-1892.2489969371,-1903.2492297071,-1913.918137725,-1765.110653465
gdb_49905,O=CN1CC(C#C)C1=O,3.76531,1.04764,0.9024,5.3122,71.99,-0.2587,-0.0458,0.2129,1242.3618,0.099082,-436.68528,-436.676777,-436.675832,-436.71913,29.835,-1499.912172376,-1507.019966819,-1514.723267303,-1404.761727688
gdb_118581,CCOC(CC)CCO,1.65773,0.94568,0.63893,1.905,86.58,-0.2446,0.0813,0.3259,1844.0781,0.225892,-426.62122,-426.609186,-426.608242,-426.659907,41.959,-2234.1140176101,-2248.7807854671,-2263.007669515,-2068.7666511281
gdb_105563,CNC1(CCC1=O)C#N,1.98229,1.51227,1.33784,4.383,73.76,-0.2494,-0.0461,0.2033,1089.3952,0.134806,-418.01173,-418.002519,-418.001575,-418.045943,32.933,-1692.148927017,-1701.4781033201,-1710.961019328,-1577.1177421911
gdb_16859,N=C1COC2CC2O1,4.20683,2.00758,1.50332,2.9342,62.63,-0.251,0.0201,0.2711,819.467,0.120232,-399.780378,-399.773897,-399.772952,-399.8111,25.087,-1463.092454292,-1472.356997168,-1480.653921166,-1361.735318085
gdb_40252,C1OC11CCCC2NC12,2.72094,1.60011,1.22016,1.3694,78.33,-0.2446,0.0688,0.3133,1075.767,0.173599,-403.120657,-403.11308,-403.112136,-403.15256,30.664,-1908.7631512901,-1921.7839630401,-1933.045867063,-1772.5340849351
gdb_70676,CC12CC1OCC=CC2,2.43769,1.68103,1.25691,1.0788,83.56,-0.2335,0.0204,0.2539,1091.663,0.183409,-387.079919,-387.071661,-387.070717,-387.112152,33.176,-2031.8038609921,-2045.2865193661,-2057.141419394,-1889.40449864
gdb_52464,CC#CC#CC#CC#C,159.87117,0.37933,0.37933,1.9087,143.53,-0.2266,-0.0676,0.1589,2708.1537,0.085798,-345.074477,-345.064771,-345.063827,-345.108868,33.347,-1538.926289433,-1544.3925203321,-1551.50345232,-1451.620962263
gdb_41105,C1OC23CC4OC(C2)C134,3.10879,1.93471,1.78313,0.9071,70.46,-0.2335,0.045,0.2785,838.7673,0.137271,-421.714076,-421.707819,-421.706875,-421.744259,26.448,-1666.24347297,-1677.4269383681,-1686.909854376,-1549.04361704
gdb_95939,CC1(OCCC1O)C=O,2.1868,1.46635,1.36643,1.1136,71.2,-0.2393,-0.0304,0.2089,1079.417,0.157322,-460.176917,-460.167608,-460.166664,-460.211202,34.229,-1819.6618933621,-1830.706679271,-1841.3755872891,-1691.409093906
gdb_126576,CCCc1c(non1)C,3.05816,1.0107,0.81157,4.156,77.49,-0.2871,-0.0323,0.2548,1444.8937,0.158223,-419.19122,-419.181863,-419.180918,-419.226461,33.124,-1804.437897513,-1815.4525629901,-1826.1208434991,-1676.680830167
gdb_39394,C1C2COCC3CC12O3,2.42002,2.15711,1.46279,0.8763,74.5,-0.2251,0.0732,0.2983,936.5601,0.161204,-422.960303,-422.953276,-422.952331,-422.99128,29.297,-1820.4105115991,-1832.8879005551,-1843.556181064,-1690.337936043
gdb_63737,CC1(O)CC2(CO2)C1=O,2.79303,1.30267,1.16997,2.0619,70.16,-0.2359,-0.0473,0.1885,1120.9109,0.13265,-458.940361,-458.931301,-458.930357,-458.974343,33.26,-1671.5634942721,-1680.9874244341,-1690.4703404421,-1556.4915213611
gdb_63814,CC1(C)CC2C3CN3C12,3.02295,1.48535,1.31404,1.6199,84.64,-0.2193,0.0755,0.2947,1087.2393,0.19457,-367.141993,-367.133685,-367.13274,-367.174105,33.986,-2058.4849161631,-2072.8247518311,-2085.272020355,-1909.2720610891
gdb_33983,N#CC12CN1CC21CC1,2.32468,1.75026,1.21697,4.5018,77.81,-0.2537,-0.0046,0.2491,1046.4021,0.136501,-380.82023,-380.812486,-380.811541,-380.852438,29.978,-1708.65680628,-1718.907165795,-1728.389454294,-1592.623489581
gdb_24839,N=C1N=COC=NC1=O,2.53608,1.87106,1.3025,5.3481,64.16,-0.2669,-0.0738,0.193,922.4337,0.078459,-468.822654,-468.815565,-468.814621,-468.854707,25.436,-1288.907251054,-1295.123982717,-1301.6419187,-1205.383920627
gdb_32902,Cc1ncc(o1)CCO,4.32173,0.82274,0.72486,2.1194,75.8,-0.227,0.0099,0.2369,1553.9209,0.147221,-439.125947,-439.116658,-439.115714,-439.161051,32.559,-1775.7494410511,-1785.918224396,-1795.994136409,-1654.643969105
gdb_48109,O=CC(=O)N1CC1C#N,2.99014,1.23427,1.02077,3.6532,65.47,-0.2705,-0.1001,0.1705,1123.9434,0.087412,-452.743917,-452.735481,-452.734537,-452.777892,28.743,-1388.1032462651,-1394.363903558,-1401.474835546,-1299.408614169
gdb_52547,CC#CC(=N)OC(C)C,3.38246,0.72715,0.65545,2.0694,89.0,-0.2484,-0.0112,0.2371,1815.8666,0.167374,-403.137769,-403.126727,-403.125783,-403.176176,38.115,-1919.501085298,-1930.3475783631,-1941.609482386,-1787.353337479
gdb_115427,COC1CCC(O1)C#N,3.78875,1.03689,0.92232,3.7969,72.57,-0.2791,0.019,0.2981,1286.7631,0.147918,-439.101893,-439.093093,-439.092148,-439.136132,31.543,-1760.6553395651,-1771.130974811,-1781.206259315,-1639.0070723341
gdb_102195,OCC(CC#N)C1CN1,2.15096,1.18767,0.86591,4.2972,75.58,-0.2496,0.0268,0.2764,1346.7048,0.158943,-419.180346,-419.170607,-419.169663,-419.21567,34.589,-1797.614364647,-1808.389321686,-1819.058229704,-1669.909380548
gdb_6839,CCC1COC1(C)C,3.17352,1.39188,1.26092,1.7721,77.76,-0.238,0.0795,0.3175,1126.3272,0.198354,-350.204559,-350.195027,-350.194083,-350.238635,35.194,-2013.5220137861,-2027.093150929,-2039.541674471,-1868.035307154
gdb_59697,CC(C)C1CCC1C=O,1.99845,1.37404,0.9236,2.7805,86.04,-0.2449,-0.0226,0.2223,1358.1294,0.204106,-388.298683,-388.288576,-388.287632,-388.333967,37.345,-2168.737619954,-2182.8371196751,-2195.878011713,-2014.881825789
gdb_84183,CC1C=C(NC1=O)C#C,3.5572,1.11795,0.88999,2.9841,81.95,-0.2191,-0.0358,0.1832,1269.1781,0.12323,-400.769703,-400.761041,-400.760097,-400.803023,32.329,-1689.221597532,-1698.007351041,-1706.897271044,-1580.623634974
gdb_737,Cc1nc[nH]n1,9.32124,3.6878,2.68634,2.3091,47.01,-0.2566,0.0134,0.27,473.5053,0.087309,-281.504745,-281.499538,-281.498594,-281.533357,18.13,-1073.969730829,-1080.478254177,-1086.405076682,-1002.80958272
gdb_57527,CC(C)(O)CC1(C)CO1,2.66624,1.1609,1.05305,2.8479,81.39,-0.2491,0.0707,0.3198,1301.9779,0.202578,-425.420579,-425.410167,-425.409223,-425.455576,39.95,-2108.552604255,-2122.460086222,-2135.50097826,-1954.260691335
gdb_3011,CC(CO)N1CC1,4.06843,2.01535,1.60532,2.567,64.44,-0.2445,0.0836,0.3281,831.1898,0.159682,-326.943546,-326.93575,-326.934806,-326.975273,28.824,-1605.3205066871,-1616.42553346,-1626.502700491,-1487.2352355581
gdb_8332,CC1CC2(CCO2)C1,5.49055,1.23987,1.2312,1.621,75.25,-0.2358,0.0788,0.3146,1089.5946,0.177031,-348.985139,-348.977125,-348.976181,-349.01788,30.369,-1876.1766089201,-1888.9231992371,-1900.185730769,-1743.2231395451
gdb_79453,CC1C2OC3C2C(O)C13,3.26311,1.52925,1.29442,2.1276,73.9,-0.2401,0.0672,0.3073,1025.0806,0.160458,-422.977595,-422.9702,-422.969256,-423.008976,30.242,-1831.2613972271,-1843.507862871,-1854.176770889,-1701.442335307
gdb_125912,CC1CC2=C(O1)C=NN2,4.55837,1.25536,1.02643,3.5583,74.48,-0.1987,0.0219,0.2205,1140.2498,0.138909,-418.018972,-418.011525,-418.01058,-418.051115,28.674,-1696.6933471951,-1707.1294493741,-1716.611737873,-1580.363218739
gdb_112175,CC1(O)C(CO)OC1=O,2.43673,1.26109,1.03493,2.7318,64.53,-0.2651,-0.0044,0.2606,1194.2045,0.133454,-496.116562,-496.107081,-496.106137,-496.150949,34.085,-1645.4553548181,-1654.614476182,-1664.09739219,-1530.38149938
gdb_11461,CC1CCC(CO)O1,3.18418,1.55718,1.19563,2.8411,70.96,-0.2436,0.0795,0.3231,1067.4936,0.177756,-386.15428,-386.145872,-386.144928,-386.187599,31.425,-1845.6382559261,-1858.1369801881,-1869.39951172,-1712.7914630811
gdb_3864,c1c(nncn1)N,6.09697,2.87068,1.95414,3.7364,55.37,-0.231,-0.0631,0.1679,599.7868,0.081,-335.62848,-335.623001,-335.622057,-335.657504,20.488,-1099.162334652,-1105.500175552,-1111.426370548,-1025.510975813
gdb_112956,NCC1CC([NH2+]1)C([O-])=O,4.31228,0.84405,0.78061,6.5706,72.23,-0.2418,0.0208,0.2626,1472.9297,0.161041,-456.35385,-456.344919,-456.343975,-456.388268,32.743,-1769.8138334201,-1781.0951902221,-1791.76409824,-1641.284302495
gdb_63870,CC1(O)CN2CC12C#C,2.29832,1.63321,1.27782,2.8298,79.46,-0.2286,0.0221,0.2506,1066.3918,0.144953,-401.86511,-401.856155,-401.85521,-401.898042,34.8,-1748.747728781,-1759.126727641,-1769.202012145,-1626.535330959
gdb_75724,CN1C(=O)C2OCC12C,2.18742,1.78059,1.28306,4.74,73.0,-0.2347,0.0131,0.2478,1052.0823,0.146682,-439.08099,-439.072218,-439.071274,-439.114362,31.938,-1747.538518938,-1758.031724436,-1768.107636449,-1625.346201404
gdb_9227,C(C=O)OC(=O)CO,7.24963,0.84774,0.81067,1.2276,55.96,-0.2739,-0.0457,0.2282,1333.2197,0.103492,-456.841829,-456.832881,-456.831937,-456.87873,28.959,-1377.2485955831,-1384.075893503,-1391.780449005,-1286.2503779481
gdb_3886,NC1=NOC(=N)O1,7.44018,2.35769,1.79311,3.5288,46.16,-0.2377,0.0204,0.2581,633.2476,0.067612,-392.620909,-392.61517,-392.614225,-392.650293,21.115,-970.006549745,-975.292058052,-980.624629534,-903.062634607
gdb_5710,c1[nH]c2c(n1)COC2,4.98397,2.04869,1.47888,3.8472,63.25,-0.2152,0.0242,0.2393,791.6592,0.110862,-378.740848,-378.734716,-378.733772,-378.771284,22.896,-1426.3587049411,-1434.953695714,-1442.658251216,-1331.455498799
gdb_89937,CC1OC2(CNC12)C#N,3.11248,1.37718,1.12339,4.1178,73.66,-0.2503,-0.0027,0.2477,1101.7868,0.136211,-417.973,-417.96488,-417.963936,-418.005669,30.632,-1667.8455034471,-1677.859292069,-1687.342208077,-1551.8454447251
gdb_2870,C#CC1=NCCO1,8.10389,1.95706,1.60811,1.3752,59.6,-0.247,-0.0297,0.2173,728.8947,0.090511,-323.352987,-323.346654,-323.34571,-323.383523,22.256,-1235.767278898,-1242.459034874,-1248.978225875,-1157.0475298661
gdb_122873,CC(C)(C)COCCO,3.12521,0.73889,0.70487,2.0898,86.44,-0.261,0.0678,0.3288,1777.4247,0.225649,-426.627407,-426.615759,-426.614815,-426.66484,42.294,-2237.9964157931,-2252.9054021241,-2267.1322861721,-2071.8621530251
gdb_127490,Cn1c(nc(n1)N)C=O,3.53173,1.26638,0.93841,2.0659,73.47,-0.2252,-0.0713,0.1539,1176.8517,0.113965,-450.168794,-450.160435,-450.15949,-450.201869,30.003,-1493.499657905,-1501.58511137,-1509.881407859,-1390.509115771
gdb_5056,c1cncncc1=O,3.89233,2.16098,1.45535,1.6683,66.82,-0.2527,-0.0948,0.1579,787.3565,0.085405,-377.538467,-377.532265,-377.531321,-377.56895,22.731,-1299.7054259261,-1306.4793855811,-1312.997949073,-1218.202674479
gdb_1190,CCC(C)(C)CO,4.21306,1.59526,1.58608,1.3701,70.35,-0.2634,0.071,0.3344,930.2807,0.19263,-312.126404,-312.116983,-312.116038,-312.159466,34.624,-1868.327098839,-1881.0787092281,-1892.934236765,-1731.3312164861
gdb_52471,CC#CC#CC(C)(C)O,4.62648,0.54305,0.54087,1.3431,100.69,-0.2281,-0.0061,0.222,2153.3342,0.154852,-385.853296,-385.842069,-385.841125,-385.891225,39.198,-1889.9385087991,-1899.7809874641,-1910.449895482,-1764.4843994831
gdb_26683,Cc1c(c(oc1N)O)C,2.22245,1.60568,0.94788,1.6774,76.38,-0.1817,0.0437,0.2254,1224.1424,0.145837,-439.12354,-439.113537,-439.112592,-439.158079,35.914,-1774.239026888,-1783.959768807,-1794.035053311,-1652.779012357
gdb_33645,N#CC12C3CC1N=CN23,3.42498,1.54084,1.44796,3.9407,70.19,-0.2738,-0.0416,0.2323,913.7869,0.103349,-395.694646,-395.688286,-395.687341,-395.725401,25.079,-1481.590164594,-1490.0427108241,-1497.746011308,-1384.393413057
gdb_46950,O=C1NCC2CC3C2N13,2.75012,2.00125,1.48818,4.9352,71.32,-0.24,0.036,0.276,903.393,0.139762,-418.007736,-418.001076,-418.000132,-418.03872,26.935,-1689.6426560711,-1700.572607833,-1710.055523841,-1572.5852446841
gdb_131057,c1c(nno1)CNC=O,3.86885,1.09903,0.9231,3.3556,63.3,-0.2672,-0.0417,0.2255,1190.6958,0.101165,-470.003211,-469.995288,-469.994343,-470.036964,27.654,-1401.8657736531,-1409.3362682981,-1417.039568782,-1306.0382467541
gdb_122451,COCCC1OC1(C)C,4.69172,0.62413,0.5974,1.0782,84.38,-0.2522,0.0912,0.3433,1975.303,0.202123,-425.408624,-425.397492,-425.396547,-425.445747,39.275,-2101.05073416,-2114.506409647,-2127.546674176,-1948.0929053741
gdb_112300,CCC1OC(=O)C2CC12,2.78884,1.34343,1.00857,4.472,75.52,-0.2604,0.0118,0.2722,1212.8215,0.160047,-423.069819,-423.061558,-423.060613,-423.102898,31.381,-1889.1327872431,-1900.835830093,-1911.504110602,-1760.379235605
gdb_56375,NC(C#N)(C#N)C1CN1,2.07801,1.48098,1.27495,4.7168,69.47,-0.2735,-0.0304,0.243,1066.6712,0.112336,-412.955289,-412.946264,-412.94532,-412.989119,32.182,-1496.199201623,-1503.867361603,-1512.164285601,-1393.938452456
gdb_117705,CCCC(C)(C)OC=O,2.20525,0.94865,0.79645,4.2017,83.61,-0.2668,0.0123,0.2791,1586.9786,0.202048,-425.466129,-425.454917,-425.453972,-425.502611,40.26,-2137.1356392051,-2150.5411139721,-2163.5813785011,-1983.7755771501
gdb_68578,CC12CC(CC#C)(C1)C2,4.07369,0.97586,0.91126,0.713,89.17,-0.2568,0.0566,0.3134,1369.3842,0.181288,-349.884587,-349.875573,-349.874629,-349.918167,35.289,-2045.9071257671,-2058.916014846,-2070.770914874,-1904.60904171
gdb_41417,C1CC23OCC4C2N4C13,3.25565,1.9818,1.5522,0.4,73.45,-0.2245,0.0763,0.3008,885.8164,0.150359,-401.87702,-401.87073,-401.869786,-401.907251,26.896,-1756.2213609711,-1768.272671316,-1778.348583329,-1632.31406134
gdb_91066,CC1CC2C3CC3C2O1,3.36975,1.35376,1.28562,1.351,81.03,-0.2382,0.0812,0.3194,1100.5069,0.184548,-387.071022,-387.063402,-387.062458,-387.102943,31.144,-2026.2209134191,-2040.1039225351,-2051.958822563,-1883.6257682591
gdb_127524,Cn1c(nc(n1)O)C=O,2.57598,1.44022,0.92918,3.0928,69.11,-0.2501,-0.0767,0.1734,1166.8569,0.101183,-470.036863,-470.028572,-470.027628,-470.071242,28.675,-1422.982706521,-1430.222277854,-1437.926205847,-1327.548000256
gdb_72001,CC12CC3CC1(C=O)C23,2.62742,1.61796,1.17158,3.5351,81.7,-0.2404,-0.016,0.2244,1085.5593,0.158981,-385.86005,-385.852006,-385.851062,-385.892417,31.345,-1894.1767045851,-1906.0165443971,-1916.685452415,-1765.2323902111
gdb_82717,OC1C2CC3C2C1C3=O,2.43008,1.93241,1.52977,2.9985,71.34,-0.2351,-0.0149,0.2201,920.325,0.136906,-421.799507,-421.792335,-421.791391,-421.831011,28.532,-1719.8521943491,-1730.461489012,-1739.94440502,-1603.4812778081
gdb_93200,OC1CCC(=O)C(=O)C1,2.73213,1.31053,0.94664,3.8452,69.11,-0.2364,-0.075,0.1614,1195.5756,0.135269,-458.999195,-458.990699,-458.989755,-459.03278,31.525,-1708.4823587781,-1718.2602040161,-1727.7431200241,-1593.1612647941
gdb_31305,COc1c([nH]cn1)C#C,2.46712,1.51097,0.94263,2.0798,80.72,-0.1946,-0.0032,0.1915,1186.5215,0.112606,-416.808836,-416.800336,-416.799392,-416.842214,30.893,-1565.173735885,-1573.1719655991,-1581.468889597,-1462.9895428161
gdb_48493,C1COCC1(C=O)C=O,2.31503,1.44573,1.1612,2.8358,69.15,-0.2579,-0.0401,0.2178,1101.0389,0.134545,-458.977926,-458.969188,-458.968244,-459.012772,30.603,-1695.1358698571,-1704.761857917,-1714.244773925,-1580.606064722
gdb_1003,CN1C=COC1=N,4.11426,3.43358,1.89409,3.115,56.61,-0.1889,0.0283,0.2172,643.3484,0.102517,-340.654874,-340.648235,-340.647291,-340.686744,23.322,-1276.257297123,-1283.64496058,-1290.757147586,-1191.381057292
gdb_19880,OC1C2CC3CC3C12,3.2509,2.16347,1.94115,1.4996,69.83,-0.2336,0.0708,0.3044,793.4858,0.156044,-347.772823,-347.766115,-347.765171,-347.803255,27.467,-1743.2890279901,-1755.078039573,-1765.154579095,-1622.257602106
gdb_3030,C#CCCC1CC1,10.0161,1.08177,1.04989,0.8334,70.36,-0.256,0.0595,0.3155,1120.0654,0.147281,-272.539126,-272.53132,-272.530376,-272.57135,28.521,-1637.165960928,-1647.377414885,-1656.861585911,-1526.642173249
gdb_72803,CC12CCN1C(=O)C=C2,2.73456,1.7263,1.31504,4.3463,77.76,-0.2402,-0.0342,0.206,1007.6599,0.149073,-401.978889,-401.971246,-401.970301,-402.010721,30.031,-1820.145075292,-1831.3473659601,-1841.422650464,-1697.24241757
gdb_73940,CC1=C(COC1=N)C#C,3.13839,1.30574,0.93278,2.7269,86.32,-0.2381,-0.0533,0.1848,1200.9449,0.123443,-400.755872,-400.747241,-400.746297,-400.789207,31.735,-1680.5425205531,-1689.347726841,-1698.2376468441,-1571.95397063
gdb_77968,CC1C2C(C=O)C1N2C,2.56766,1.39863,1.05596,2.1336,82.31,-0.2198,-0.0221,0.1977,1198.6944,0.168561,-403.068828,-403.059685,-403.058741,-403.102794,33.906,-1876.2399873291,-1888.2781199851,-1899.540024008,-1741.3054720411
gdb_100064,COC(C)(C)C1CCO1,2.4033,1.25461,1.19158,1.6733,81.66,-0.2374,0.0784,0.3158,1242.2488,0.203141,-425.402517,-425.392016,-425.391072,-425.438205,38.306,-2097.2185366971,-2111.0701703631,-2124.111062401,-1943.360232496
gdb_11,CC=O,57.22434,10.11122,9.07368,2.5682,25.11,-0.254,-0.0198,0.2342,166.9728,0.055355,-153.787612,-153.783728,-153.782784,-153.812518,11.219,-645.328373073,-649.112252343,-652.668973355,-606.577809796
gdb_25034,O=C1NC=C(O1)C1CN1,4.08536,1.12993,0.94538,3.9567,69.74,-0.2138,0.0111,0.2249,1191.4625,0.114403,-453.970415,-453.962856,-453.961912,-454.002976,28.145,-1529.890159833,-1538.478248007,-1546.775172005,-1426.937268239
gdb_57724,CC(O)(COC=O)C#C,3.73024,0.88231,0.86638,4.4963,72.08,-0.2744,0.0113,0.2858,1371.795,0.131449,-458.946039,-458.93591,-458.934966,-458.981256,36.128,-1675.1264903741,-1683.879613415,-1693.362529423,-1560.829491078
gdb_79025,CC1C2C3C4CN4C2C13,4.7321,1.32266,1.27284,1.497,82.0,-0.2278,0.0931,0.3209,1064.3998,0.173597,-365.937333,-365.930484,-365.92954,-365.968133,29.01,-1930.4015441371,-1943.8798099481,-1955.141713971,-1793.7363590271
gdb_54640,NC(=O)C1=CN2CC2C1,4.05525,1.1401,0.95589,4.2089,76.32,-0.2284,-0.0264,0.202,1206.8756,0.137515,-418.023198,-418.015221,-418.014277,-418.055928,30.496,-1699.345200229,-1709.448722638,-1718.931638646,-1583.383419556
gdb_70606,CC12OC1CCC2(C)C,2.01573,1.82587,1.39617,1.739,83.96,-0.2496,0.0783,0.3279,1098.1036,0.204957,-388.307175,-388.297848,-388.296904,-388.340211,37.054,-2174.066426382,-2188.655383123,-2201.696275161,-2018.799991985
gdb_25970,CC(=O)Oc1cnc[nH]1,5.10913,1.04798,0.87431,3.3837,70.25,-0.2168,-0.0179,0.199,1260.9036,0.113077,-454.013279,-454.005152,-454.004208,-454.047178,28.842,-1556.7877056091,-1565.019368671,-1573.316292669,-1454.674421057
gdb_95297,OC1CCC2CCC12O,2.03587,1.80219,1.38733,1.8078,76.87,-0.2473,0.0672,0.3145,1057.3216,0.183273,-424.22855,-424.219965,-424.219021,-424.261328,34.264,-1988.3952984081,-2001.67213383,-2013.527033858,-1846.081904789
gdb_7481,CC1(CCC1)OC=O,4.12901,1.29979,1.21688,4.2807,68.71,-0.2684,0.0092,0.2776,1054.9378,0.152424,-384.959507,-384.951237,-384.950293,-384.992211,30.427,-1723.759065383,-1734.5672803991,-1744.643819921,-1603.8973162751
gdb_36495,N#CCC1OCC2CC12,4.13307,1.05317,0.92222,5.4629,75.93,-0.2677,0.0392,0.3069,1259.9583,0.149185,-401.95798,-401.950072,-401.949127,-401.990918,29.939,-1807.024489611,-1818.060490394,-1828.135774898,-1684.815856843
gdb_121268,COCC1CCC2CN12,3.32145,1.09759,1.00294,1.331,82.25,-0.2226,0.0849,0.3076,1309.3223,0.195533,-404.321574,-404.312713,-404.311769,-404.355421,33.496,-2034.4977571291,-2048.489952811,-2060.937848844,-1886.1176064981
gdb_45043,N=C1OC2CC2C11CN1,2.6012,1.88533,1.28557,2.184,73.42,-0.2407,0.0103,0.2511,983.9308,0.138055,-417.983633,-417.976447,-417.975503,-418.015236,28.661,-1674.517806644,-1685.117688672,-1694.60060468,-1557.848823328
gdb_132303,c1c([nH]c(=O)nc1F)N,2.04112,1.82476,0.96398,8.0522,64.99,-0.2302,-0.0295,0.2007,1092.5047,0.09046,-494.111311,-494.103923,-494.102979,-494.143181,28.213,-1373.139666651,-1380.0573258671,-1387.1682578551,-1282.903244942
gdb_108369,CCC12CCC1C2(C)C,1.95945,1.53696,1.16364,0.217,93.03,-0.2376,0.0789,0.3165,1262.1183,0.22816,-352.341325,-352.331264,-352.330319,-352.375595,39.165,-2331.829091581,-2347.7351897131,-2361.961446252,-2164.22206519
gdb_91236,CC1CC2NC(=O)C2O1,2.57693,1.60063,1.3925,4.4276,71.1,-0.2323,0.0226,0.2549,1007.1848,0.148868,-439.113669,-439.105729,-439.104785,-439.146239,30.414,-1768.0448855491,-1779.0601785351,-1789.136090548,-1645.349305797
gdb_94408,CC1OCC11CCC1=O,2.53161,1.35742,1.202,3.0942,75.94,-0.2427,-0.0318,0.2109,1137.5496,0.157766,-423.017905,-423.009044,-423.008099,-423.05262,32.393,-1856.5562850171,-1867.8828224671,-1878.551102976,-1728.829338103
gdb_81569,CC1C2OC1C2C(C)=O,3.29686,1.14844,1.00435,1.7601,76.34,-0.2363,-0.0251,0.2113,1254.8148,0.15678,-422.974127,-422.965159,-422.964215,-423.008477,33.119,-1829.0851960151,-1840.3445900021,-1851.01349802,-1701.1292083161
gdb_16960,CC1CC2COC1C2,3.22286,2.13458,1.93571,1.575,73.13,-0.2361,0.0811,0.3172,828.3393,0.180289,-349.024228,-349.01738,-349.016436,-349.054884,27.919,-1900.705308221,-1914.1835740321,-1925.446105564,-1766.4434825811
gdb_122548,OCCOC1CC1CO,2.82778,0.8087,0.69074,1.3108,76.48,-0.2527,0.0697,0.3224,1668.4951,0.180483,-461.321171,-461.310728,-461.309784,-461.358213,36.94,-1909.8399567341,-1921.950252925,-1933.805152953,-1769.946237819
gdb_118484,CCC(CCO)N1CC1,2.29175,0.98046,0.72441,1.2276,86.22,-0.2339,0.0771,0.311,1623.7179,0.216015,-405.512038,-405.501286,-405.500342,-405.54824,39.231,-2153.6730113911,-2168.2556930421,-2181.889581085,-1993.3996826831
gdb_28400,c1c(c(=O)oc(n1)N)N,3.31171,1.45082,1.01054,2.3296,71.69,-0.1957,-0.035,0.1607,1088.8434,0.102565,-470.076295,-470.068447,-470.067502,-470.108352,30.031,-1447.726641409,-1455.244199229,-1462.947499713,-1350.834859246
gdb_65168,CC1(CN1)C1NC1C#N,2.73126,1.22615,1.08364,3.1285,76.61,-0.2547,0.0124,0.2671,1178.8439,0.14796,-398.086861,-398.078088,-398.077144,-398.120759,32.663,-1727.023367201,-1737.51594519,-1747.591857203,-1605.056952907
gdb_35626,N#CC1CC=CC1C#N,2.14533,1.73202,1.09172,6.4891,74.2,-0.288,-0.0246,0.2634,1076.8438,0.114087,-379.705943,-379.698059,-379.697115,-379.738912,28.696,-1637.283305111,-1645.6687078781,-1653.965631876,-1535.0984845331
gdb_24489,c1cc2c(nc1)C=CC2,3.83238,1.63995,1.15664,2.4865,85.19,-0.2253,-0.0299,0.1953,1008.3244,0.128588,-363.695294,-363.689073,-363.688129,-363.725663,25.628,-1779.205133114,-1789.5232636011,-1798.413183604,-1669.011415169
gdb_107269,COC12CC1C1CC2C1,3.18907,1.45812,1.30054,0.9351,81.94,-0.2416,0.0988,0.3404,1078.8946,0.184191,-387.037557,-387.029843,-387.028898,-387.069557,31.45,-2005.221324734,-2019.0453480041,-2030.899620523,-1862.675752785
gdb_61665,NC(CC1CCO1)C#N,3.69287,0.81534,0.77104,3.5842,76.7,-0.2525,0.028,0.2805,1521.5396,0.159817,-419.194503,-419.185071,-419.184127,-419.22992,33.481,-1806.49800956,-1817.4656118621,-1828.13451988,-1678.851383798
gdb_111488,OCC1N2CC2CC1=O,2.38393,1.76412,1.27248,1.7617,70.56,-0.2314,-0.0348,0.1966,1022.7615,0.148347,-439.078015,-439.07002,-439.069076,-439.110711,30.753,-1745.671679663,-1756.652459654,-1766.728371667,-1623.055166045
gdb_108734,OCC1=CC(=O)N2CC12,3.20493,1.24137,0.95267,6.1379,72.59,-0.2469,-0.0461,0.2007,1190.4761,0.124381,-437.886104,-437.878107,-437.877163,-437.919028,29.548,-1625.5884198781,-1634.790839363,-1643.680759366,-1516.4859400841
gdb_76348,CC1C(O)C(C=O)C1O,1.97716,1.69315,1.31894,4.1061,71.09,-0.2501,-0.0378,0.2123,1066.591,0.157464,-460.155027,-460.14563,-460.144685,-460.18901,34.818,-1805.9257213521,-1816.9152864691,-1827.583566978,-1677.483414178
gdb_86764,CC1CN(CC#C)C1=O,2.7523,1.07293,0.92618,3.2937,79.56,-0.2472,0.0243,0.2715,1330.6748,0.145981,-401.937482,-401.927969,-401.927025,-401.972795,33.794,-1794.161810129,-1804.1906589671,-1814.26657098,-1673.4435112361
gdb_36538,N#CCN=C1OC2CC12,4.57418,0.90022,0.87379,5.8752,73.04,-0.2754,-0.0059,0.2695,1327.2074,0.112518,-416.777744,-416.76987,-416.768926,-416.811937,28.426,-1545.663226057,-1554.054276405,-1562.351200403,-1443.990452823
gdb_10420,C#CC1(CCC1)CO,2.62024,1.88094,1.37445,1.3421,73.77,-0.2563,0.0415,0.2977,967.087,0.152804,-347.756668,-347.74826,-347.747316,-347.789233,31.839,-1733.151620095,-1743.8738663781,-1753.9504059,-1613.458670908
gdb_79607,CC1C2C3NC3C(=O)C12,2.28678,1.79229,1.42721,3.5085,75.69,-0.2275,-0.0269,0.2006,996.6019,0.149009,-401.924332,-401.916701,-401.915757,-401.956382,30.015,-1785.910066779,-1797.119887555,-1807.195799568,-1663.1442060191
gdb_21534,NC1=C(N=NO1)C#C,2.44947,2.24668,1.1719,3.8542,66.79,-0.2276,-0.0706,0.1571,917.7645,0.069302,-393.555771,-393.547325,-393.546381,-393.588958,28.848,-1161.959670318,-1166.436319524,-1172.361887011,-1088.531077174
gdb_91861,CN1CC2NC2(C1)C=O,3.14884,1.289,1.11448,2.0641,76.38,-0.2204,-0.0384,0.182,1142.31,0.160169,-419.181819,-419.173527,-419.172582,-419.214805,31.428,-1798.538685404,-1810.221647966,-1820.889928475,-1669.366585263
gdb_107764,OCC12CC3C(C1)C3C2,3.43132,1.36448,1.32228,1.2763,80.4,-0.2547,0.0751,0.3298,1064.5379,0.185468,-387.100672,-387.093116,-387.092171,-387.132396,31.251,-2044.826555269,-2058.749724961,-2070.60399748,-1902.107790836
gdb_127411,CN1CCc2c1n[nH]n2,3.04434,1.70614,1.12794,1.7063,75.34,-0.1969,0.0045,0.2014,1047.5032,0.139379,-414.183409,-414.175731,-414.174787,-414.215508,28.692,-1639.003934789,-1649.29445488,-1658.777370888,-1522.286005771
gdb_63490,CC1(C)CC1(C)OC=O,2.88252,1.09011,0.92463,4.0723,80.42,-0.2648,0.0067,0.2715,1348.2849,0.178757,-424.247152,-424.236783,-424.235839,-424.282072,37.994,-2000.0682208261,-2012.2255801921,-2024.08048022,-1859.0989514851
gdb_4989,c1cc(c(nc1)O)O,3.41755,2.36642,1.39824,0.333,63.29,-0.218,-0.0141,0.2039,810.5025,0.097891,-398.671774,-398.66546,-398.664516,-398.701938,24.823,-1395.2850867701,-1402.8773181611,-1409.988877658,-1306.948762313
gdb_36965,C(CC1CO1)CN1CC1,5.74455,0.56211,0.53818,1.7868,84.11,-0.2316,0.0916,0.3232,2071.1101,0.19346,-404.291684,-404.282069,-404.281124,-404.327592,34.728,-2015.741513119,-2029.260567015,-2041.707835539,-1868.654658537
gdb_90762,CC1CC2C1CCC2C,3.13951,1.17033,0.96648,0.076,92.31,-0.2715,0.0824,0.3539,1358.1628,0.230851,-352.370928,-352.361862,-352.360918,-352.404623,36.116,-2350.405240508,-2366.9357100951,-2381.162594143,-2182.4373964421
gdb_65507,CC1(CC2NC12)C1CC1,3.4147,1.15967,1.12441,1.5863,85.78,-0.2253,0.0853,0.3106,1216.896,0.194844,-367.152268,-367.143692,-367.142748,-367.185354,34.314,-2064.932571138,-2079.104234394,-2091.552130427,-1916.3309098301
gdb_113735,CCN1CC1C(C)C#N,2.56331,1.08591,0.90365,2.8371,83.65,-0.2337,0.0312,0.2649,1402.3554,0.181311,-383.257748,-383.247631,-383.246687,-383.293338,36.473,-1982.518049114,-1994.8335407481,-2006.688440776,-1841.865044309
gdb_84335,OC1C=CC(=O)NC1=N,3.10217,1.42108,0.99827,0.8105,70.58,-0.2702,-0.0609,0.2093,1106.1362,0.11425,-453.997278,-453.989713,-453.988769,-454.029496,29.094,-1546.7469341001,-1555.3312572201,-1563.6281812181,-1443.5788069191
gdb_71206,CC12CC3C(CN13)C2=O,2.35443,2.08541,1.65822,1.9098,74.95,-0.2196,-0.0133,0.2064,910.6879,0.148822,-401.91708,-401.909821,-401.908877,-401.948447,29.088,-1781.3593715111,-1792.8026256351,-1802.878537648,-1658.1649221041
gdb_106784,CC12CC1(CO)C=CC2,2.46343,1.47797,1.10537,1.4679,84.03,-0.2223,0.0262,0.2485,1177.9447,0.182209,-387.087527,-387.078501,-387.077557,-387.120875,35.009,-2036.5779494641,-2049.5786809261,-2061.433580954,-1894.8782596471
gdb_55398,[O-]C(=O)C1CC=CC[NH2+]1,3.35834,1.20697,0.92021,4.6832,72.85,-0.2533,0.0062,0.2596,1227.7204,0.150302,-439.127706,-439.11985,-439.118906,-439.160403,30.154,-1776.8532293821,-1787.921233124,-1797.997145137,-1654.237343273
gdb_2936,CCC1OCC=C1,5.92009,1.91663,1.57773,1.4309,66.13,-0.2295,0.0185,0.248,819.6131,0.148569,-309.726463,-309.719311,-309.718367,-309.757828,26.074,-1618.045761698,-1628.666979032,-1638.151150058,-1506.726920116
gdb_35431,N#CC1CC2CC(C2)N1,3.73101,1.2187,1.11349,4.2083,78.92,-0.2325,0.0247,0.2572,1132.5405,0.163224,-382.067292,-382.059913,-382.058969,-382.099129,29.668,-1863.347814924,-1875.6043207121,-1886.27322873,-1733.710730614
gdb_66078,CC1(OCC1C=O)C#C,2.32259,1.36637,1.15846,1.9374,74.99,-0.2601,-0.0365,0.2237,1134.6542,0.131951,-421.77635,-421.766942,-421.765998,-421.811269,33.665,-1705.3209684361,-1714.527152975,-1724.0100689831,-1591.09299513
gdb_16100,N#CC12CC1NC=N2,4.69498,1.80315,1.54608,6.0465,63.16,-0.2505,-0.0029,0.2476,797.8189,0.097484,-357.647203,-357.640827,-357.639883,-357.677541,24.411,-1355.667306055,-1363.220631888,-1370.332191385,-1267.33600167
gdb_10059,OCC(CC#C)C=O,3.39835,1.26134,0.97817,2.8118,66.89,-0.2519,-0.0252,0.2267,1153.7451,0.126646,-383.705212,-383.695803,-383.694859,-383.740221,32.258,-1564.5292841421,-1572.8456609191,-1581.736208431,-1459.4849050511
gdb_124711,CC(=Nc1ccno1)N,4.70377,1.05344,0.86541,4.4681,82.13,-0.205,-0.0209,0.1841,1279.6132,0.124419,-434.080915,-434.072328,-434.071384,-434.11545,31.124,-1586.958965838,-1595.7905275041,-1604.680447507,-1478.507212877
gdb_132552,Cc1cnc(nc1N)F,3.17868,1.38749,0.97208,5.1491,71.1,-0.2368,-0.0215,0.2153,1129.4917,0.113796,-458.174521,-458.166728,-458.165783,-458.206638,29.569,-1549.1377433901,-1557.578994458,-1565.875290947,-1445.941378304
gdb_11298,OC1CNC(C1)C#N,4.88639,1.3551,1.2236,4.0137,64.91,-0.2399,0.0248,0.2646,981.1242,0.132023,-379.928856,-379.921049,-379.920105,-379.962305,28.227,-1543.992797099,-1553.313815785,-1562.204363297,-1437.609313802
gdb_91914,CC1CC2CC2C(C)O1,2.28611,1.58667,1.06638,1.1429,85.6,-0.2426,0.0811,0.3237,1228.0067,0.206648,-388.300272,-388.291358,-388.290414,-388.33343,35.302,-2169.7347317551,-2184.5828497131,-2197.623741751,-2014.5448534561
gdb_8850,COC(=O)C(C)C=O,3.57792,1.22742,1.11729,2.663,62.82,-0.2556,-0.0357,0.2199,1117.9027,0.127361,-420.919612,-420.910237,-420.909293,-420.955234,30.904,-1562.391360979,-1570.728445553,-1579.618993065,-1457.475621233
gdb_127798,Cn1c(cnn1)CC=O,3.13429,1.25958,0.99391,3.4194,71.97,-0.2545,-0.0478,0.2066,1160.3701,0.124181,-434.075274,-434.066706,-434.065762,-434.109646,29.564,-1583.419187569,-1592.262671906,-1601.152591909,-1474.865150641
gdb_83375,CC1C2CCC11COC21,2.60502,1.71304,1.50744,1.8192,81.5,-0.2452,0.068,0.3132,1005.4048,0.184975,-387.028678,-387.021349,-387.020405,-387.05984,30.817,-1999.6496723231,-2013.7152865581,-2025.570186586,-1856.5782478321
gdb_133635,C1CC1OCC(F)(F)F,3.4085,1.02955,0.95795,1.5719,58.35,-0.2563,0.0776,0.3339,1227.9502,0.119444,-569.366177,-569.35751,-569.356566,-569.400764,31.197,-1512.068904233,-1520.8502651791,-1529.7401851821,-1404.067702734
gdb_44770,N=C1OC2CC11CCC21,2.44713,2.14585,1.59067,2.6843,77.47,-0.2465,0.0231,0.2696,906.4472,0.150076,-401.869359,-401.862758,-401.861814,-401.899947,28.023,-1751.414014522,-1763.270169568,-1773.346081581,-1627.730735604
gdb_129681,C(=O)Nc1c(onn1)N,3.31608,1.42267,1.01272,2.6477,64.84,-0.2166,-0.0247,0.1919,1063.6638,0.089905,-486.07029,-486.062711,-486.061767,-486.102671,28.035,-1295.35427852,-1302.151456008,-1309.262387996,-1205.04318324
gdb_21818,c1nn(c(=O)o1)C=O,3.92848,2.04974,1.34695,2.5208,50.54,-0.2827,-0.0563,0.2264,795.1668,0.061113,-450.643337,-450.637216,-450.636272,-450.674012,21.32,-1092.503209144,-1097.549636522,-1102.882208004,-1023.979853853
gdb_73325,OC12CCC34CN(C13)C24,2.92745,2.02704,1.42383,1.463,74.78,-0.2279,0.0647,0.2926,921.1175,0.149336,-401.83852,-401.83185,-401.830906,-401.869026,28.413,-1732.0622644711,-1743.8751213961,-1753.951033409,-1608.3275298151
gdb_818,C1COCC1=NO,6.27036,1.96016,1.55944,1.01,56.58,-0.2485,0.0026,0.2511,756.6641,0.113817,-361.673369,-361.666802,-361.665858,-361.703919,23.976,-1299.791394659,-1308.1127915081,-1315.817974519,-1207.453445309
gdb_103295,CC12CC(C1)C2(C)CO,2.42338,1.30111,1.27227,1.502,85.76,-0.256,0.0705,0.3265,1189.0483,0.205068,-388.237306,-388.227706,-388.226762,-388.27122,37.329,-2130.2230000611,-2144.6406468451,-2157.681538883,-1975.5075185661
gdb_58974,CC(C)C1=CC(=O)NC1,3.73792,0.91869,0.88317,4.7237,82.92,-0.2365,-0.019,0.2175,1412.627,0.170736,-403.210133,-403.200542,-403.199598,-403.245653,34.748,-1964.9101465741,-1976.6671551981,-1987.929059221,-1830.9507802721
gdb_128936,c1c(con1)NCC#N,7.47746,0.73879,0.67604,1.1495,68.82,-0.2356,-0.02,0.2155,1512.313,0.101915,-432.849516,-432.841651,-432.840707,-432.883029,27.845,-1442.096630661,-1449.604148337,-1457.30807633,-1346.374525274
gdb_107460,CC1(O)CC2CC12CO,2.07775,1.6968,1.29215,2.4515,78.12,-0.241,0.0611,0.3021,1098.7124,0.181503,-424.194533,-424.185271,-424.184327,-424.227965,36.285,-1967.049324755,-1979.9013365841,-1991.756236612,-1825.146322022
gdb_115600,CCC1OCC1(O)CC,3.16809,0.98073,0.90396,2.3981,82.08,-0.2428,0.0565,0.2993,1452.2639,0.20331,-425.41736,-425.406731,-425.405787,-425.45313,38.837,-2106.532652784,-2120.303965298,-2133.344857336,-1952.725804321
gdb_84073,CC1=CC(O)C(=O)C1O,2.44682,1.5321,1.01044,1.6376,70.85,-0.2628,-0.0387,0.2242,1154.2524,0.133804,-458.986232,-458.977099,-458.976155,-459.019968,33.466,-1700.347959611,-1709.726081616,-1719.2089976241,-1585.121619486
gdb_108054,OCC12CC3OC(C1)C23,3.70193,1.32071,1.20164,2.9764,74.55,-0.2353,0.0654,0.3008,1074.4732,0.159918,-422.968506,-422.960866,-422.959922,-423.000622,30.28,-1825.557967926,-1837.650693865,-1848.319601883,-1696.2001251211
gdb_42215,O=C(C#C)C1C2CC1C2,3.57798,1.17629,1.01648,2.7291,80.45,-0.2575,-0.0591,0.1985,1186.8635,0.135429,-384.610949,-384.603025,-384.602081,-384.644034,30.124,-1738.2062050901,-1748.344240494,-1757.827156502,-1623.08340395
gdb_65363,NC1(CC1C1CC1)C#N,3.15619,0.95914,0.93428,3.3605,82.11,-0.2616,0.0306,0.2923,1357.8593,0.159674,-382.053091,-382.044017,-382.043073,-382.087235,34.122,-1854.436559615,-1865.6294376481,-1876.298345666,-1726.2471385681
gdb_132011,CC1=C(F)NC=NC1=N,2.3482,1.83637,1.03701,4.91,72.71,-0.212,-0.019,0.193,1065.0737,0.11349,-458.134619,-458.126655,-458.125711,-458.167126,29.603,-1524.098879272,-1532.4328263011,-1540.7297502991,-1421.147242696
gdb_56016,[O-]C(=O)CN1CC[NH+]=C1,3.22371,0.86423,0.81516,2.4406,80.67,-0.1452,0.0001,0.1453,1434.1071,0.133299,-455.141398,-455.131415,-455.130471,-455.178921,33.819,-1636.840911266,-1645.6850231121,-1655.16793912,-1523.630757558
gdb_32335,CCc1c[nH]c(=O)cn1,4.57284,1.00779,0.87571,3.9792,80.65,-0.2237,-0.0583,0.1654,1320.8874,0.137695,-418.074363,-418.066273,-418.065328,-418.107456,30.275,-1731.451698214,-1741.4843121061,-1750.9666006051,-1615.717703308
gdb_98971,CCC(=N)NC(=O)OC,5.14999,0.74264,0.65697,4.0878,75.49,-0.2544,0.0054,0.2598,1720.0894,0.158186,-456.402212,-456.391847,-456.390902,-456.438633,35.569,-1800.161423678,-1810.542932574,-1821.211213083,-1672.88879328
gdb_4740,Cc1cc([nH]c1)C=O,6.99473,1.24763,1.06577,2.9414,74.58,-0.2238,-0.0426,0.1812,1065.9241,0.119835,-362.727977,-362.72048,-362.719536,-362.760126,27.012,-1566.886207946,-1575.5138291871,-1583.811380694,-1466.680550754
gdb_9518,CCC1(C)CCC1=O,2.60474,1.78565,1.54082,2.5428,74.91,-0.2327,-0.0164,0.2163,978.765,0.175154,-349.025696,-349.016626,-349.015681,-349.059399,33.31,-1901.626491433,-1913.710432246,-1924.972336269,-1769.276685716
gdb_112322,OCC1NC(=N)C2OC12,2.85708,1.36553,1.03447,3.824,70.54,-0.2274,0.0208,0.2483,1142.4202,0.137001,-455.128078,-455.119902,-455.118958,-455.160991,30.85,-1628.482491386,-1638.460511995,-1647.943428003,-1512.379521188
gdb_55193,[O-]C(=O)C1OC2C[NH2+]C12,3.45985,1.37808,1.17437,7.1371,64.45,-0.2489,-0.0012,0.2477,1039.232,0.125709,-475.002573,-474.995339,-474.994395,-475.034811,27.451,-1561.9979128361,-1571.6784941791,-1580.568414182,-1452.208938196
gdb_78356,CC1C2C1C1(CO1)C2C,2.60747,1.36553,1.08662,1.8578,83.27,-0.2545,0.0853,0.3398,1219.1503,0.181372,-387.046748,-387.037811,-387.036866,-387.079999,34.414,-2010.988759953,-2024.0453397161,-2035.899612235,-1869.2282017631
gdb_55801,CC(=O)OC1C2CC1O2,4.33409,1.02994,0.95277,2.8983,69.13,-0.2487,0.0067,0.2555,1256.5429,0.134098,-458.924272,-458.915881,-458.914937,-458.958823,30.188,-1661.4675019711,-1671.311235654,-1680.794151662,-1546.752581681
gdb_87141,CC1CC1(O)C1(O)CC1,2.74507,1.23181,1.12235,0.2718,78.45,-0.2422,0.0639,0.306,1220.3187,0.179831,-424.194816,-424.184928,-424.183984,-424.229164,37.844,-1967.2269098021,-1979.6861009971,-1991.5410010251,-1825.8987053131
gdb_24392,c1nc2c(o1)OC=NC2,3.84544,1.7196,1.19694,1.0231,63.22,-0.2256,-0.0157,0.2099,927.8591,0.092629,-452.772935,-452.766791,-452.765847,-452.803713,23.484,-1406.3123024271,-1414.011210348,-1421.122142336,-1315.611524058
gdb_98920,C(C#CC=O)C(=O)CO,7.41532,0.52521,0.49803,5.4603,74.51,-0.2635,-0.0622,0.2013,2058.441,0.107749,-457.738769,-457.72841,-457.727466,-457.777036,33.408,-1545.4053198581,-1552.237010341,-1560.533934339,-1446.393184784
gdb_98457,CCC(=O)C1(CC1)CC,2.14272,1.25191,0.93192,2.618,86.49,-0.2389,-0.0065,0.2324,1396.8064,0.203701,-388.311767,-388.301298,-388.300354,-388.347518,38.587,-2176.94794771,-2190.820289173,-2203.861181211,-2023.385200248
gdb_30949,CCC1=C(O)NC(=N)O1,2.32402,1.39584,0.92137,3.0461,73.9,-0.1887,0.0374,0.2261,1258.6053,0.135283,-455.170776,-455.161693,-455.160749,-455.20473,33.399,-1655.2758706681,-1664.684740614,-1674.1676566221,-1539.8261373391
gdb_20070,C1CCC(C1)N2CC2,4.81679,1.32129,1.11784,0.9938,78.76,-0.2298,0.0804,0.3102,1121.4369,0.190649,-329.11225,-329.104211,-329.103267,-329.147232,29.948,-1943.668966924,-1957.2884222601,-1969.143949797,-1805.384181085
gdb_76576,CC1C(O)C11CCOC1,2.77327,1.17932,1.12601,2.356,78.54,-0.2431,0.0674,0.3105,1220.7674,0.182619,-424.212079,-424.20292,-424.201976,-424.246224,34.418,-1978.0595976691,-1990.976242925,-2002.831142953,-1836.604008853
gdb_103469,CCC1(C)C2OCC12O,2.32956,1.49906,1.12337,1.1859,78.53,-0.222,0.0605,0.2826,1180.141,0.180347,-424.179697,-424.170072,-424.169128,-424.214034,36.491,-1957.739601231,-1970.3638272931,-1982.218727321,-1816.4044941431
gdb_25485,N=COC1=CC=NC=C1,5.332,0.97756,0.83692,2.1133,78.2,-0.2629,-0.0291,0.2337,1299.137,0.114863,-416.859602,-416.852265,-416.851321,-416.892097,27.112,-1597.029857779,-1605.75788046,-1614.054804458,-1494.291574263
gdb_110141,CCC1C(CO)C1CO,2.25588,1.08597,0.86448,3.1039,82.17,-0.2435,0.06,0.3035,1453.6759,0.205632,-425.406924,-425.396634,-425.39569,-425.442118,38.343,-2099.9839688601,-2113.9680069251,-2127.008898963,-1945.8156752131
gdb_49279,O=CC1=CCOC1C#N,2.11038,1.72099,1.06894,5.9917,70.19,-0.2771,-0.0856,0.1914,1081.8929,0.100342,-436.701917,-436.693888,-436.692944,-436.735283,28.051,-1510.3520396091,-1517.757273318,-1525.461201311,-1414.8978805651
gdb_67374,CC12C3CC1C=CCC23,2.44268,1.68462,1.61303,0.3457,86.49,-0.2289,0.0262,0.2552,1011.7928,0.184964,-349.946253,-349.938622,-349.937678,-349.97781,31.43,-2084.6030957611,-2098.4798297871,-2110.334729815,-1942.035560997
gdb_65649,OC1(CN2CCC12)C=O,3.70055,1.21488,1.13224,1.2596,72.48,-0.2268,-0.042,0.1849,1119.862,0.147398,-439.044265,-439.036228,-439.035284,-439.077242,30.686,-1724.493250913,-1735.4476755261,-1745.523587539,-1602.053067324
gdb_121109,CCCC1CCC(C)O1,3.25941,0.81875,0.69713,1.16,90.06,-0.2458,0.0855,0.3313,1754.2292,0.228882,-389.519843,-389.509459,-389.508515,-389.556294,38.096,-2307.17489048,-2322.8776756961,-2337.104559744,-2140.6804375461
gdb_96698,CC(=O)OC(=NC)C#N,2.8651,1.11821,0.91819,2.8651,71.02,-0.2917,-0.0675,0.2242,1297.8467,0.108957,-453.983662,-453.973765,-453.972821,-454.019808,32.802,-1538.202771556,-1545.323743688,-1553.620667686,-1437.499499727
gdb_109504,CC1(O)C(CO)C1C#C,2.01029,1.36624,1.03377,2.5936,78.69,-0.238,0.0387,0.2768,1235.0963,0.155922,-422.973665,-422.963571,-422.962627,-423.008242,37.836,-1828.795286857,-1839.34810571,-1850.017013728,-1700.9817437011
gdb_117328,NC(=O)OC(=N)CCO,3.21859,0.83647,0.69475,2.9131,67.79,-0.2697,-0.0081,0.2616,1564.7673,0.134554,-492.325685,-492.315813,-492.314868,-492.362325,34.388,-1615.806809586,-1624.719947422,-1634.202235921,-1501.786541759
gdb_85336,CC1CC(C)=CC(=O)N1,1.86369,1.6663,0.90961,4.5212,83.87,-0.2341,-0.0248,0.2092,1302.3204,0.171658,-403.215583,-403.206611,-403.205667,-403.248997,34.163,-1968.3300706241,-1980.4755073191,-1991.737411342,-1833.0491703681
gdb_34386,N#CC12CCN1CC=C2,2.56576,1.69067,1.34189,4.8051,77.42,-0.2409,-0.0092,0.2317,1000.2904,0.138055,-380.866054,-380.858678,-380.857734,-380.897874,28.669,-1737.411778696,-1747.893061523,-1757.375977531,-1621.134988505
gdb_3399,OC1C2CC(=O)C12,4.81962,2.39469,2.21232,2.9846,54.25,-0.2398,-0.0092,0.2306,632.6523,0.101488,-344.436248,-344.430123,-344.429179,-344.466124,23.131,-1299.942624328,-1307.65345492,-1314.765641926,-1214.175321717
gdb_74235,CC1=CC(C#N)C(=O)C1,2.62825,1.29721,0.94437,5.673,76.27,-0.2649,-0.0434,0.2215,1226.5714,0.123335,-400.798635,-400.790096,-400.789152,-400.832669,30.857,-1707.37668792,-1716.2396250361,-1725.129545039,-1599.2267667881
gdb_31270,COc1c(cc[nH]1)CO,2.05185,1.6743,1.0132,0.7928,76.1,-0.1912,0.0459,0.2371,1180.659,0.147732,-439.098463,-439.089279,-439.088335,-439.13263,33.426,-1758.5029836951,-1768.737655485,-1778.813567498,-1636.809535816
gdb_88719,CN1CC1C1OC1C#N,2.60156,1.40539,1.12267,3.8354,73.38,-0.2339,-0.0098,0.224,1114.332,0.134812,-417.949547,-417.94086,-417.939916,-417.983345,31.507,-1653.12853487,-1662.786525889,-1672.269441897,-1537.836933809
gdb_104296,CC1(CO)CCC2OC12,2.78807,1.32908,1.16582,0.9632,76.78,-0.2567,0.0624,0.3191,1149.1304,0.182659,-424.220527,-424.211667,-424.210723,-424.253639,34.479,-1983.3607937011,-1996.465064148,-2008.319964176,-1841.2569880881
gdb_123157,CCCCCOC1CC1,7.4607,0.44773,0.43959,0.9328,91.55,-0.2414,0.0898,0.3312,2598.4486,0.227077,-389.476499,-389.465437,-389.464493,-389.514251,39.359,-2279.976140384,-2295.2534744981,-2309.480358546,-2114.2980766591
gdb_65231,CC1(CN1)C1CNC1=O,2.82782,1.2463,1.11045,2.9026,75.91,-0.2458,0.0344,0.2802,1172.8082,0.159721,-419.203089,-419.194215,-419.193271,-419.237167,32.973,-1811.885801834,-1823.203554158,-1833.872462176,-1683.398941521
gdb_82465,CC12OC3C1NC2C3O,3.29432,1.61933,1.4126,3.1211,70.12,-0.2276,0.0634,0.291,962.4606,0.149272,-439.027813,-439.020724,-439.01978,-439.058874,29.39,-1714.169472845,-1725.71877599,-1735.794688003,-1590.526982012
gdb_121058,COCC1CCC(=O)C1,3.90252,0.80184,0.69176,3.6183,79.99,-0.2345,-0.0117,0.2228,1641.2843,0.181678,-424.253549,-424.244071,-424.243127,-424.28871,34.362,-2004.0823958991,-2016.7988657841,-2028.653765812,-1863.264356227
gdb_71716,CC12CN3C4C1C4C23C,2.29639,2.08396,1.74426,1.6374,81.22,-0.2117,0.0847,0.2964,936.3805,0.171117,-365.932746,-365.925081,-365.924137,-365.964166,31.479,-1927.523160354,-1940.489378821,-1951.751282844,-1791.247030824
gdb_119917,COCC1N(C)C1(C)C,2.84901,0.91233,0.85932,2.1423,87.85,-0.2134,0.0768,0.2902,1545.6274,0.213969,-405.509973,-405.498641,-405.497697,-405.546432,40.69,-2152.377205306,-2166.5959317371,-2180.22981978,-1992.265146411
gdb_82379,CC1C2OC2CN2CC12,2.37088,1.94368,1.34209,1.5135,77.84,-0.2199,0.0849,0.3048,1017.6565,0.172751,-403.112673,-403.10496,-403.104016,-403.144494,30.932,-1903.753119434,-1916.68858996,-1927.950493983,-1767.472597341
gdb_109938,CC1CC2(CN2)C1CO,2.39768,1.30727,0.96317,1.274,82.58,-0.2393,0.076,0.3152,1296.8145,0.193771,-404.305969,-404.296336,-404.295392,-404.340425,36.352,-2024.705479184,-2038.2132379181,-2050.661133951,-1876.707481534
gdb_93260,CC1(C)C(O)CCC1=O,2.15766,1.63449,1.1893,3.2461,77.93,-0.2352,-0.0148,0.2205,1129.9644,0.181008,-424.266885,-424.257196,-424.256252,-424.300895,36.738,-2012.4508559231,-2025.0349214091,-2036.8898214371,-1870.9105533921
gdb_35126,C#CC1CC(C1)N1CC1,4.43777,0.8346,0.82677,0.9961,86.64,-0.2333,0.0525,0.2858,1472.1065,0.170107,-365.93373,-365.924845,-365.923901,-365.967864,33.785,-1928.1406292101,-1940.3412866971,-1951.60319072,-1793.5675591061
gdb_123454,C(C1CO1)C1=CN=NN1,5.08155,1.00184,0.87269,5.9837,70.48,-0.2509,0.0024,0.2533,1272.5282,0.12625,-434.042641,-434.035083,-434.034139,-434.075626,27.571,-1562.9416863721,-1572.418954799,-1581.308874802,-1453.517294461
gdb_62730,CC1(C)C2CC(=O)C12O,2.54694,1.50619,1.22004,2.5949,77.44,-0.2379,-0.0107,0.2271,1098.9847,0.156901,-423.021432,-423.012239,-423.011295,-423.054762,35.126,-1858.7695092601,-1869.8877137221,-1880.5566217401,-1730.1734623811
gdb_38294,C1C2CC1C1C=CCC21,3.33522,1.6699,1.46145,0.1004,85.88,-0.2348,0.0286,0.2634,980.9572,0.18735,-349.960048,-349.953549,-349.952604,-349.990529,28.425,-2093.259582416,-2107.8466566301,-2119.700929149,-1950.016847968
gdb_12033,CC1(CC2OC12)C#C,3.8039,1.73612,1.53274,1.278,69.99,-0.2529,0.0448,0.2977,873.3228,0.128451,-346.530745,-346.523128,-346.522184,-346.562174,29.408,-1591.7255242021,-1601.167024616,-1610.057572128,-1484.6906865631
gdb_119825,OCCC1=NCC(=N)N1,5.84837,0.75662,0.67836,2.651,75.98,-0.2281,0.0022,0.2303,1603.304,0.148027,-435.290553,-435.281301,-435.280357,-435.325757,32.984,-1718.166077666,-1728.357451335,-1738.433363348,-1596.763166454
gdb_62987,CC1(O)C2OC2C1C#C,2.30766,1.58892,1.27366,1.5934,73.97,-0.2453,0.0391,0.2844,1050.4192,0.132533,-421.748871,-421.740068,-421.739123,-421.781824,33.878,-1688.0776486251,-1697.6634761091,-1707.145764608,-1572.615992625
gdb_332,C#CC(C#C)O,5.71265,2.8187,2.00322,1.3299,49.83,-0.2708,0.0039,0.2747,588.5174,0.070081,-267.944278,-267.937674,-267.93673,-267.97414,23.408,-1032.093545223,-1036.838140772,-1042.171967272,-969.071561335
gdb_88498,CN1CC1C1(CC1)C#C,2.21792,1.44287,1.18758,1.1227,85.81,-0.2167,0.0456,0.2622,1166.8454,0.169022,-365.928095,-365.918744,-365.917799,-365.962036,35.73,-1924.604615995,-1936.5128542881,-1947.774130802,-1789.910436654
gdb_43387,O=C1C=CCN2CCC12,2.26758,2.06708,1.23137,3.1209,78.16,-0.2092,-0.0533,0.1559,1016.8244,0.149784,-401.952909,-401.945507,-401.944562,-401.985074,28.749,-1803.842391472,-1815.195911809,-1825.271196313,-1681.148694247
gdb_51188,N=COC12CC3C1N3C2,4.75346,1.09226,1.04085,2.7103,73.83,-0.2411,0.0115,0.2526,1165.9959,0.136271,-417.927347,-417.919697,-417.918753,-417.9613,28.654,-1639.19783507,-1649.506552922,-1658.98946893,-1524.003497904
gdb_74703,CC1=CC2CC(C2)C1=O,2.74458,1.67774,1.24954,3.2085,81.82,-0.235,-0.0439,0.1911,1053.213,0.161086,-385.918196,-385.910485,-385.909541,-385.950205,30.476,-1930.6638428991,-1942.7126432081,-1953.381551226,-1801.4948803031
gdb_59705,CN(C)C1COC1C=O,2.05783,1.55159,0.99595,2.9813,75.89,-0.2291,-0.0331,0.196,1227.701,0.168732,-440.249089,-440.239529,-440.238585,-440.283593,34.488,-1852.6795344151,-1864.455368309,-1875.717272332,-1717.826595297
gdb_4538,Cn1cc(c(c1)O)O,3.89498,1.69086,1.18906,2.9374,64.92,-0.1828,0.0491,0.2319,966.1198,0.118026,-399.816696,-399.808172,-399.807228,-399.849944,30.214,-1485.882326154,-1493.864868143,-1502.16241965,-1386.110277681
gdb_38418,C1C2CC3(CCC3)CN12,3.6097,1.2475,1.23311,1.5703,84.47,-0.2232,0.0836,0.3067,1139.7599,0.196914,-367.185603,-367.177873,-367.176929,-367.217663,31.623,-2085.8505836531,-2100.5531195231,-2113.001015556,-1936.6050981111
gdb_87130,CC1(CC1O)C1(O)CC1,2.79608,1.23502,1.07232,0.8122,78.73,-0.2396,0.0737,0.3133,1220.0748,0.180113,-424.18859,-424.178882,-424.177938,-424.222956,37.805,-1963.320038768,-1975.892181583,-1987.747081611,-1822.003129441
gdb_42435,C1CC1C(=O)CCC#N,5.90627,0.65236,0.62025,4.4052,78.63,-0.2635,-0.0283,0.2351,1759.4714,0.146543,-401.978353,-401.968973,-401.968029,-402.014121,32.9,-1819.8087304681,-1829.921038003,-1839.996950016,-1699.37594817
gdb_8499,CC12CC3(C)C1CN23,3.92874,2.06013,1.6544,1.5892,76.24,-0.2226,0.0975,0.3202,859.8469,0.164943,-327.845992,-327.838522,-327.837578,-327.876951,29.782,-1776.9322955161,-1789.1316979851,-1799.801233512,-1649.4940027421
gdb_12818,CC12CC1OCOC2,3.39764,2.05559,1.62475,1.8935,67.16,-0.2464,0.0896,0.336,852.9093,0.154925,-384.926418,-384.919218,-384.918274,-384.957452,28.169,-1702.9954200821,-1714.475069728,-1724.55160925,-1582.085730944
gdb_73299,OC12CCC3(O)C1NC23,2.83782,1.86981,1.31618,2.4271,70.62,-0.235,0.0656,0.3006,961.5872,0.149158,-439.027559,-439.020278,-439.019334,-439.058615,30.46,-1714.0100855591,-1725.4389069761,-1735.514818989,-1590.364457181
gdb_56678,CC1(CCC1)C(O)C#N,2.03452,1.64729,1.14207,3.3708,77.95,-0.2917,0.0132,0.3049,1146.128,0.169737,-403.150232,-403.140633,-403.139689,-403.184557,35.691,-1927.3217299651,-1939.0737185171,-1950.33562254,-1792.6124904081
gdb_126655,CCCNc1cc[nH]n1,6.17791,0.6852,0.62918,1.3708,83.07,-0.189,0.0355,0.2245,1789.8326,0.172712,-399.350093,-399.340777,-399.339833,-399.385253,33.821,-1891.861196375,-1903.790142465,-1915.052046488,-1757.315736667
gdb_131620,c1c(c([nH]n1)CO)C#N,2.3683,1.46689,0.912,4.8265,70.5,-0.2549,-0.0174,0.2375,1177.059,0.102873,-432.900129,-432.891957,-432.891013,-432.934046,28.595,-1473.856743678,-1481.1716160911,-1488.875544084,-1378.388151927
gdb_120170,COCC1N2CC1(O)C2,3.2272,0.98759,0.88354,1.8621,77.05,-0.2447,0.0678,0.3124,1400.0276,0.169917,-440.186384,-440.1772,-440.176256,-440.221703,33.721,-1813.33158257,-1825.343359848,-1836.605263871,-1678.990063287
gdb_34750,N#CC1C2C3OCC1C23,3.03469,1.67487,1.49005,5.0191,70.92,-0.2453,0.022,0.2673,916.1304,0.126757,-400.72804,-400.721363,-400.720418,-400.759183,26.444,-1663.077690065,-1673.109048939,-1681.998341433,-1553.113640414
gdb_26172,CN(C)c1cc[nH]c1O,2.62066,1.33133,1.07107,0.218,78.78,-0.1777,0.0618,0.2395,1198.8983,0.159473,-419.222558,-419.213361,-419.212417,-419.256393,34.643,-1824.102774555,-1835.2178414721,-1845.88674949,-1695.463429555
gdb_1053,COc1ncco1,7.9364,2.20291,1.74328,0.2234,51.5,-0.2226,0.0234,0.246,681.0569,0.091378,-360.53692,-360.530866,-360.529922,-360.566989,21.224,-1214.511039032,-1221.37724251,-1227.896433511,-1135.242219625
gdb_91082,CC1OC2C3OC3C=C12,3.38136,1.50522,1.33229,2.2697,73.42,-0.2485,-0.0177,0.2308,999.0796,0.136188,-421.764696,-421.757447,-421.756503,-421.796351,28.45,-1698.0079785501,-1708.5689550201,-1718.051871028,-1581.731815868
gdb_14645,CC#CCOCC#N,7.56283,0.66972,0.62243,4.7561,72.6,-0.26,-0.0021,0.2578,1715.9753,0.115957,-362.629996,-362.620516,-362.619571,-362.666514,30.43,-1505.4022486171,-1512.7855195111,-1521.082443509,-1407.938178246
gdb_105080,CCC1(CC1)N1CC1C,2.3894,1.19724,1.09488,1.274,89.87,-0.2083,0.0872,0.2955,1316.3522,0.215978,-368.366774,-368.356669,-368.355725,-368.401981,38.567,-2199.1943967781,-2214.1837042611,-2227.817592304,-2038.552720287
gdb_110407,CC12CC3C(CO)C1N23,3.24876,1.17484,1.0847,2.8289,78.46,-0.2364,0.0704,0.3068,1212.1559,0.17122,-403.088596,-403.080062,-403.079118,-403.121819,32.685,-1888.6445852411,-1901.0648708781,-1912.326774901,-1753.2438307661
gdb_17661,C1CC(C1)(C2CC2)O,3.70631,1.52854,1.45975,1.4217,74.75,-0.2474,0.0709,0.3184,982.7304,0.177004,-348.980966,-348.972867,-348.971922,-349.013233,31.662,-1873.5580138631,-1886.2512659151,-1897.513169938,-1740.3071052221
gdb_4393,Cc1[nH]c(=O)ccn1,3.82378,1.95113,1.3024,2.903,67.05,-0.2393,-0.0436,0.1957,886.7301,0.10937,-378.80446,-378.797624,-378.79668,-378.835686,25.237,-1466.275807449,-1474.429031886,-1482.133587388,-1371.868333417
gdb_83270,CC1C2CC(C)COC12,3.01314,1.20487,1.08558,1.2965,85.56,-0.2378,0.0818,0.3196,1264.8551,0.207017,-388.285858,-388.276839,-388.275895,-388.319419,35.06,-2160.6898170291,-2175.4720465421,-2188.51293858,-2005.7528248571
gdb_17915,OC1C2CCC1C=C2,3.16323,2.23259,2.13805,1.5664,70.55,-0.2403,0.0201,0.2604,764.9042,0.156844,-347.812246,-347.805751,-347.804806,-347.84232,27.042,-1768.0273152971,-1779.949986297,-1790.02589831,-1646.771241191
gdb_32308,COc1cncoc1=O,2.78416,1.57826,1.01378,3.3479,68.28,-0.2391,-0.0553,0.1837,1093.1325,0.101453,-473.864532,-473.856968,-473.856023,-473.896891,27.564,-1475.718562881,-1483.414960766,-1491.11826125,-1379.376478602
gdb_123642,C1C2NC2C2=C1ON=N2,2.68257,1.61993,1.08697,4.7219,75.49,-0.2313,-0.0638,0.1676,1041.8123,0.101734,-432.84428,-432.837016,-432.836072,-432.876415,27.152,-1438.8109935371,-1446.6956441221,-1454.399572115,-1342.224180748
gdb_52907,CC#CC1(CCC1)C#C,2.45922,1.06266,0.84518,0.8059,91.37,-0.2408,0.0384,0.2792,1453.6098,0.156654,-348.685422,-348.675365,-348.674421,-348.722561,36.035,-1921.2719156961,-1931.8492074001,-1942.518115418,-1795.578097942
gdb_113170,CCC1OC1(C)C(C)=O,2.94336,1.00152,0.86755,2.1331,80.33,-0.2411,-0.0192,0.222,1442.8696,0.178252,-424.241862,-424.231036,-424.230091,-424.278465,38.155,-1996.7486982161,-2008.6192859691,-2020.473558488,-1856.835526522
gdb_27791,CC1=CC(N)=NC(=N)O1,2.11606,1.8077,0.98107,5.9689,78.64,-0.2111,-0.0316,0.1795,1160.5278,0.125147,-434.123858,-434.115463,-434.114519,-434.156825,31.525,-1613.906084825,-1622.858128219,-1631.748048222,-1504.4703977521
gdb_103710,CCC1(N)CC1(O)C#N,2.9072,1.16391,0.9741,2.9832,77.63,-0.2408,0.0145,0.2554,1264.4731,0.157163,-419.200533,-419.190421,-419.189477,-419.235141,37.374,-1810.28188883,-1820.8227850121,-1831.49169303,-1682.127608287
gdb_28652,C#Cc1ncc(cn1)N,6.00001,1.03996,0.88694,4.1421,85.77,-0.221,-0.0377,0.1832,1230.0973,0.101963,-395.745726,-395.738038,-395.737094,-395.777716,29.462,-1513.643324314,-1521.262538592,-1528.966466585,-1417.221546392
gdb_5551,COc1c(nc[nH]1)O,3.47804,2.01692,1.3242,2.1639,60.22,-0.1839,0.0372,0.2211,878.1124,0.107824,-415.876825,-415.869137,-415.868193,-415.909213,27.487,-1375.0096434711,-1382.6276027311,-1390.3321582331,-1281.0753112251
gdb_14178,CC1(O)C2CCOC12,3.8185,1.66343,1.64074,0.4669,67.19,-0.2248,0.0743,0.2991,884.7699,0.153588,-384.923963,-384.916219,-384.915275,-384.955567,29.827,-1701.4548854871,-1712.593170237,-1722.669709759,-1580.902876479
gdb_77758,CC1C2C(=O)C1C2(C)C,2.42125,1.62381,1.12818,3.0555,83.45,-0.2361,0.0157,0.2519,1158.3656,0.180717,-387.065974,-387.056748,-387.055804,-387.099141,35.819,-2023.053247987,-2035.9284776491,-2047.783377677,-1881.239979041
gdb_27940,c1c(c([nH]c1N)O)C=O,2.56731,1.31436,0.87197,4.4516,74.0,-0.1929,-0.0174,0.1754,1240.1244,0.112984,-453.989843,-453.981285,-453.980341,-454.022897,31.628,-1542.0814046851,-1550.042611368,-1558.339535366,-1439.437875028
gdb_6627,CC#CCNC(=O)N,4.91483,0.82496,0.79342,3.57,70.63,-0.2424,0.0421,0.2845,1469.5169,0.129597,-379.937339,-379.927778,-379.926834,-379.974298,32.344,-1549.3159559461,-1557.536323846,-1566.426871358,-1445.135029239
gdb_121947,COCCC(C)N1CC1,2.84767,0.80948,0.65744,1.6846,87.46,-0.2329,0.0862,0.319,1778.4597,0.215396,-405.507536,-405.496752,-405.495808,-405.54404,38.707,-2150.8479658731,-2165.4105672361,-2179.044455279,-1990.7641448831
gdb_3184,CC1(CN1)C1CO1,5.00022,2.04396,1.83649,1.7202,60.5,-0.2468,0.077,0.3237,746.9394,0.136634,-325.725688,-325.718688,-325.717744,-325.756565,26.101,-1468.955270879,-1478.782689328,-1487.673864349,-1363.7075788721
gdb_33763,N#CC12CC(O1)C21CO1,2.55282,1.64455,1.27384,3.7871,67.52,-0.2778,-0.0173,0.2605,984.6971,0.099892,-436.587692,-436.580458,-436.579514,-436.619459,27.499,-1438.674824084,-1446.5789274481,-1454.282855441,-1342.217278149
gdb_24522,c1c2c(ncn1)ocn2,4.19997,1.78003,1.25018,1.5374,66.57,-0.2673,-0.0609,0.2065,882.0292,0.082525,-431.742231,-431.736775,-431.735831,-431.772094,21.319,-1375.11694751,-1382.3590288791,-1388.876964862,-1290.475396045
gdb_33971,C#CC12CN1CC21CO1,2.35767,1.7743,1.21764,2.5064,76.69,-0.2376,0.0118,0.2494,1031.4983,0.122664,-400.637201,-400.629356,-400.628412,-400.669425,30.448,-1606.075400014,-1615.373828376,-1624.263748379,-1496.789687592
gdb_98986,CCC(=O)NC(=O)OC,5.22577,0.74021,0.65628,4.7064,71.69,-0.2544,-0.0073,0.2471,1710.4143,0.14525,-476.297005,-476.286529,-476.285585,-476.334235,34.956,-1746.4140228101,-1755.837325463,-1765.913237476,-1626.386611326
gdb_128593,COc1cnc(nn1)N,5.1254,1.09403,0.90727,1.1025,73.58,-0.2203,-0.0592,0.1612,1228.5035,0.113693,-450.142546,-450.134555,-450.133611,-450.175145,29.594,-1477.028801673,-1485.34517845,-1493.642102448,-1373.739565255
gdb_8512,CC12CC3(C)CC1C23,4.13444,1.79673,1.5692,0.2684,79.13,-0.2364,0.0947,0.3311,917.1513,0.177106,-311.833634,-311.826077,-311.825133,-311.864654,30.549,-1917.781710638,-1930.8157000771,-1942.078231609,-1784.004321946
gdb_110841,CC1=NC2C(CO)C2O1,2.61659,1.45742,1.21392,1.4912,71.37,-0.2415,0.0132,0.2547,1092.3341,0.147889,-439.081835,-439.073365,-439.072421,-439.115658,31.426,-1748.0687640431,-1758.7514772591,-1768.827389272,-1626.159453068
gdb_116933,COCC#CC1CCO1,5.22166,0.55561,0.54121,1.5695,83.62,-0.2474,0.0227,0.27,2098.7203,0.157311,-422.954873,-422.94486,-422.943916,-422.992383,33.654,-1817.0031377291,-1827.606784811,-1838.275692829,-1691.0300784701
gdb_79456,OC1C2C3CC2C(O)C13,3.15892,1.51455,1.27551,2.335,73.68,-0.2438,0.0643,0.3081,1022.4646,0.161022,-422.978305,-422.970871,-422.969927,-423.009698,30.617,-1831.706928617,-1843.92892141,-1854.597829428,-1701.895396805
gdb_16567,C1CC2CC1CCO2,2.82479,2.50457,2.05602,1.3805,72.71,-0.2374,0.076,0.3134,794.3513,0.181744,-349.028503,-349.022164,-349.02122,-349.058508,26.802,-1903.3879091961,-1917.185577088,-1928.44810862,-1768.7175751971
gdb_72856,CC12COC1C(C2)C#C,2.98697,1.25259,1.0626,1.8824,81.58,-0.2408,0.0411,0.2819,1193.3842,0.157826,-385.8259,-385.817214,-385.816269,-385.859399,33.246,-1872.747272235,-1884.184251269,-1894.852531778,-1744.513298049
gdb_33509,N#CC1(CC2CN2)CN1,2.69602,1.17238,0.97546,3.9527,76.79,-0.2472,0.0115,0.2587,1255.7501,0.148601,-398.084114,-398.07542,-398.074475,-398.11823,31.876,-1725.299599978,-1735.8417511781,-1745.917035682,-1603.469982646
gdb_30321,CN1CCc2c1[nH]cc2,2.95227,1.66772,1.10343,1.9677,83.83,-0.1587,0.0609,0.2196,1099.8872,0.162327,-382.093881,-382.085958,-382.085014,-382.125987,31.007,-1880.032651725,-1891.9477926171,-1902.616700635,-1750.5643673361
gdb_130396,C(c1c(c(no1)N)N)N,3.00264,1.30978,0.93977,3.2441,72.81,-0.199,0.0152,0.2142,1215.0331,0.138361,-451.309518,-451.300689,-451.299745,-451.342825,33.186,-1581.462614507,-1591.03024423,-1600.513160238,-1465.246692689
gdb_37996,C1C=CC2=CC3OC3C12,3.62408,1.63709,1.28924,1.7483,80.58,-0.2146,-0.0247,0.1899,970.6557,0.13863,-384.684777,-384.678333,-384.677388,-384.715428,26.689,-1784.5339395421,-1795.6006882661,-1805.082976765,-1667.883781496
gdb_111152,CCC1C2OC1C21CN1,4.04431,1.03542,0.95514,2.6065,80.3,-0.2365,0.077,0.3135,1317.2451,0.170356,-403.04138,-403.032979,-403.032035,-403.074405,32.604,-1859.0161202971,-1871.519864631,-1882.781768654,-1723.49111904
gdb_22577,C1CC(=O)NCC1=NO,4.07779,1.03105,0.86016,3.2133,72.48,-0.2425,-0.0038,0.2387,1285.0655,0.137205,-455.151994,-455.143694,-455.142749,-455.185289,31.175,-1643.48999663,-1653.390206123,-1662.872494622,-1527.6267348701
gdb_60768,CN(C=O)C(=N)NC=O,4.37676,0.90179,0.76168,5.0007,70.31,-0.2571,-0.0377,0.2193,1406.3778,0.123936,-471.25669,-471.247448,-471.246504,-471.291548,32.128,-1560.58350755,-1569.0034233121,-1577.893343315,-1452.078416324
gdb_61799,CC(OC=N)C(O)C=O,2.57539,1.00327,0.76014,2.2535,71.71,-0.2678,-0.0456,0.2223,1458.8405,0.144215,-476.225847,-476.215783,-476.214839,-476.261927,35.049,-1701.761737388,-1711.443573749,-1721.519485762,-1581.0126905541
gdb_41184,C1OC23CN(CC=C2)C13,3.06444,1.79857,1.5975,1.365,77.17,-0.2139,0.0091,0.223,905.7069,0.149083,-401.800257,-401.793613,-401.792669,-401.830718,28.401,-1708.051887604,-1719.881059763,-1729.956971776,-1584.288915043
gdb_11766,C#CC12CC(C1)CO2,4.65198,1.73576,1.58229,1.8939,71.12,-0.2386,0.0344,0.273,844.6848,0.131161,-346.545252,-346.538666,-346.537722,-346.575649,26.719,-1600.8287972651,-1610.917259458,-1619.80780697,-1493.1463703381
gdb_21278,Cn1ccc(n1)OC,4.67485,1.53255,1.1712,1.9955,68.54,-0.2084,0.0311,0.2394,1010.7672,0.131276,-379.935454,-379.927467,-379.926523,-379.968443,28.002,-1548.133101481,-1557.341168547,-1566.231716059,-1441.460964044
gdb_47574,O=C1NC2CC2CCO1,2.72675,1.65643,1.27459,4.432,71.62,-0.2348,0.037,0.2718,1017.0544,0.150287,-439.105352,-439.097673,-439.096728,-439.13766,29.879,-1762.825893196,-1774.004966031,-1784.080250535,-1639.965906086
gdb_58824,CC(C)C12OC1C1OC21,3.39992,1.29086,1.11917,3.1882,74.14,-0.247,0.0452,0.2923,1149.0893,0.156405,-422.935456,-422.926833,-422.925889,-422.968749,33.027,-1804.8187954761,-1816.294680068,-1826.963588086,-1676.199530764
gdb_116898,COCC#CC(C)CO,4.39171,0.51444,0.47274,1.4665,86.5,-0.2438,0.0383,0.2821,2338.9962,0.17902,-424.179471,-424.167918,-424.166974,-424.218492,39.038,-1957.597784197,-1969.0121729071,-1980.867072935,-1819.2019292651
gdb_94370,CC1COC11CC2OC12,2.91219,1.44244,1.24666,0.8213,74.38,-0.2387,0.0713,0.31,1078.7985,0.158413,-422.967514,-422.959378,-422.958434,-423.000529,31.165,-1824.9354789981,-1836.7169604731,-1847.385868491,-1696.141766784
gdb_110146,COC1C(CO)C1CO,2.09961,1.19161,0.89944,2.4826,75.49,-0.2548,0.0486,0.3034,1367.1118,0.180774,-461.317682,-461.307159,-461.306215,-461.353688,37.396,-1907.6505778331,-1919.710673304,-1931.565573332,-1767.106759594
gdb_42244,N=C(C#C)N1CC1C#C,2.96991,1.21431,1.0368,2.9566,80.81,-0.247,-0.0309,0.216,1165.4813,0.109989,-379.565815,-379.556948,-379.556004,-379.599716,32.647,-1549.351723959,-1557.120285379,-1565.417209377,-1447.751741769
gdb_107240,CCC12CC1C1CC21O,2.38681,1.66603,1.21717,1.1255,81.76,-0.2055,0.0711,0.2766,1113.8142,0.181362,-387.01854,-387.009712,-387.008768,-387.051469,35.207,-1993.287986081,-2006.4129643251,-2018.267864353,-1851.3253699931
gdb_133215,Cc1c(=O)nc(on1)F,3.30664,1.42221,1.00058,2.3063,59.21,-0.279,-0.0834,0.1956,1059.6353,0.07572,-513.915587,-513.908134,-513.907189,-513.948056,26.652,-1262.59203363,-1268.580352017,-1275.097660491,-1179.469053945
gdb_85337,CC1CC(C)=CC(=O)O1,1.95167,1.65919,0.92926,5.2579,80.07,-0.2559,-0.0376,0.2182,1268.6645,0.158817,-423.092232,-423.083392,-423.082448,-423.125645,33.129,-1903.1971464601,-1914.5368615991,-1925.205769617,-1774.6531828281
gdb_112320,OCC1CC(=O)C2OC12,3.05667,1.22471,0.95579,3.6079,68.14,-0.2419,-0.0291,0.2128,1198.6642,0.135523,-458.962088,-458.953864,-458.95292,-458.995321,30.543,-1685.1973823151,-1695.1459100011,-1704.6288260091,-1569.6554051631
gdb_89812,OC1CC2(CO2)C2CC12,3.11947,1.35614,1.11549,2.2691,74.78,-0.2546,0.0689,0.3235,1119.9592,0.159985,-422.999266,-422.991403,-422.990459,-423.031462,31.405,-1844.860144766,-1856.812936198,-1867.481844216,-1715.552502681
gdb_21138,CN=c1[nH]nnn1C,3.5265,1.96232,1.28107,1.0141,65.95,-0.2083,-0.0131,0.1952,922.2714,0.118629,-392.127687,-392.119274,-392.11833,-392.161142,28.199,-1359.281757895,-1367.332698365,-1375.630249872,-1258.919223453
gdb_122215,CCCCC1(CO)CN1,3.2688,0.70557,0.64637,2.9626,85.95,-0.2437,0.0683,0.312,1857.3516,0.216957,-405.529069,-405.518515,-405.517571,-405.565348,38.858,-2164.3601171701,-2179.0670456031,-2192.700933646,-2004.135106655
gdb_118123,CCCC(O)C1NC1C,3.32017,0.74023,0.6764,2.1717,86.76,-0.2426,0.0715,0.3141,1808.3836,0.215654,-405.530082,-405.51896,-405.518016,-405.567079,40.15,-2164.9957837871,-2179.346287108,-2192.980175151,-2005.221324734
gdb_49252,C1C=C(COC=N1)C=O,3.37671,1.21806,0.92128,2.313,75.22,-0.2547,-0.0646,0.1901,1202.7631,0.124684,-437.896385,-437.888339,-437.887394,-437.929858,28.903,-1632.0398399071,-1641.211511451,-1650.100803945,-1523.281862554
gdb_4763,Cc1coc(=NC)o1,6.64087,1.3315,1.12459,3.3431,66.59,-0.2082,0.0245,0.2326,1049.2774,0.117679,-399.819713,-399.811664,-399.81072,-399.853181,27.942,-1487.775520807,-1496.056129571,-1504.353681078,-1388.141524314
gdb_75938,CC1=CCCC(=O)C1O,2.02864,1.83719,1.05984,2.7381,77.63,-0.2367,-0.0244,0.2123,1151.0886,0.158704,-423.066027,-423.057293,-423.056349,-423.099433,33.289,-1886.7532731151,-1898.1595042081,-1908.8284122261,-1758.20491692
gdb_26383,CC(C)Cc1[nH]ccn1,4.00248,0.89782,0.86933,3.1943,85.05,-0.2136,0.0374,0.251,1452.7035,0.183555,-383.325626,-383.31627,-383.315326,-383.36119,34.604,-2025.112105016,-2037.905130999,-2049.760031027,-1884.4427849771
gdb_119392,CCOC12CC(C1)C=C2,4.08066,1.04144,0.99106,0.9298,83.68,-0.2264,0.0141,0.2405,1310.6791,0.182626,-387.052689,-387.044289,-387.043345,-387.08599,33.018,-2014.716790922,-2028.110343018,-2039.965243046,-1872.987608182
gdb_59796,CC(C)N=C(C(=O)N)N,3.0544,0.93776,0.80306,1.7388,79.69,-0.2347,-0.0187,0.216,1490.0394,0.169599,-436.523714,-436.513148,-436.512204,-436.559296,38.795,-1864.134083701,-1875.278016032,-1886.539920055,-1729.597409119
gdb_122837,CCOCCC(=N)OC,6.7485,0.51658,0.48714,1.8161,82.07,-0.2451,0.032,0.2771,2293.7546,0.191698,-441.485665,-441.474552,-441.473608,-441.523406,38.074,-2000.7904836851,-2013.36890159,-2025.816797623,-1854.5978294281
gdb_75738,CC1(C)C=CC(=O)C1O,2.46696,1.54554,1.20333,3.0773,77.74,-0.2488,-0.0543,0.1945,1097.6003,0.15808,-423.065389,-423.056426,-423.055482,-423.098556,34.39,-1886.3529223731,-1897.6154539051,-1908.284361923,-1757.654591527
gdb_82951,OC1C2CN3CC3C12O,2.20959,1.82031,1.50114,2.4384,70.5,-0.2179,0.0615,0.2794,971.0994,0.148129,-439.025788,-439.017953,-439.017009,-439.057524,31.507,-1712.89876712,-1723.979948551,-1734.055860564,-1589.679844862
gdb_126629,CCCN1N=COC1=N,3.36093,1.05466,0.86025,1.396,75.24,-0.2108,0.0045,0.2153,1362.545,0.148017,-435.280522,-435.271612,-435.270667,-435.315841,31.785,-1711.871534887,-1722.277516634,-1732.352801138,-1590.54078721
gdb_6383,CC(C)N=C(C)OC,2.99264,1.22052,1.0815,0.7213,78.55,-0.2424,0.0349,0.2773,1245.2077,0.185607,-366.280378,-366.269933,-366.268989,-366.316617,36.361,-1912.494947313,-1924.603988486,-1936.459516023,-1774.742916615
gdb_53982,CC(C)(OC=N)C(N)=O,2.74365,1.12217,0.96433,1.7474,74.25,-0.2511,0.014,0.2651,1284.1922,0.156589,-456.384806,-456.374372,-456.373427,-456.420518,37.585,-1789.2390020241,-1799.5772127991,-1810.245493308,-1661.5214677451
gdb_125292,Cc1ccnn1C(=O)N,2.67096,1.71784,1.05217,1.3414,73.18,-0.2447,-0.0158,0.2289,1082.0295,0.125677,-434.141035,-434.132647,-434.131703,-434.174314,30.745,-1624.684806918,-1633.6412428751,-1642.5311628781,-1515.4449026531
gdb_105143,OCC1(CC1C#C)C#C,2.46152,1.19569,0.9616,1.29,83.33,-0.2451,0.0169,0.262,1257.4277,0.13266,-384.603021,-384.593408,-384.592464,-384.63738,35.795,-1733.2313137381,-1742.3094864411,-1751.792402449,-1618.9079590641
gdb_55585,CC(=O)CC(=O)CC=O,3.39746,0.83184,0.74598,3.9665,71.06,-0.2514,-0.0553,0.1961,1518.3209,0.130906,-459.008588,-458.998374,-458.99743,-459.046386,34.12,-1714.3765508151,-1723.076335591,-1732.559251599,-1601.6991522481
gdb_16851,O=C1NC2CC2C=C1,4.16639,1.98952,1.49859,4.2538,67.45,-0.2361,-0.0319,0.2042,822.6448,0.121645,-362.695512,-362.689138,-362.688193,-362.725941,25.193,-1546.514128261,-1555.8464421091,-1564.143366107,-1445.229155589
gdb_119154,COCC1(CO1)C(C)O,1.94515,1.3295,1.03252,2.6849,75.17,-0.2508,0.0584,0.3092,1296.0014,0.179721,-461.32774,-461.317391,-461.316446,-461.363345,37.39,-1913.9620633551,-1926.131345392,-1937.985617911,-1773.1666140071
gdb_40039,C1CC11CC2CC=CC12,3.55733,1.3515,1.16018,0.218,87.82,-0.2334,0.0274,0.2608,1135.6449,0.184611,-349.943217,-349.935635,-349.934691,-349.975233,31.075,-2082.697978437,-2096.6054604041,-2108.460360432,-1940.4184703041
gdb_97062,CN=C1NCC(O)C1=O,3.34571,1.20175,0.91202,4.1098,73.7,-0.2397,-0.063,0.1767,1251.1626,0.135504,-455.161686,-455.152706,-455.151762,-455.195564,32.432,-1649.571813858,-1659.0453172311,-1668.528233239,-1534.074389845
gdb_56283,CC(=N)OCCCC#N,6.43798,0.52601,0.49219,4.3773,78.77,-0.2721,0.024,0.2961,2141.1858,0.157863,-419.239545,-419.229202,-419.228258,-419.276569,35.19,-1834.7622699381,-1845.158211541,-1855.827119559,-1708.124051139
gdb_117202,CCOC(=N)C1(O)CC1,3.38764,0.97686,0.82867,0.9318,77.65,-0.2402,0.0239,0.2642,1453.7848,0.168857,-440.278494,-440.268563,-440.267618,-440.314082,36.461,-1871.1314365601,-1882.674464615,-1893.9357411291,-1736.958717198
gdb_77565,CC12OC1C(C)(O)C2O,2.45824,1.49056,1.31484,2.5572,70.67,-0.2468,0.0729,0.3197,1081.1546,0.156475,-460.13293,-460.123742,-460.122798,-460.166057,35.458,-1792.0596549791,-1803.180369477,-1813.849277495,-1663.0802001011
gdb_94080,CC1CCC(CO1)C=O,4.19409,0.90728,0.79315,2.951,80.4,-0.2443,-0.0262,0.2181,1461.3392,0.182417,-424.25304,-424.243946,-424.243002,-424.287353,33.949,-2003.7629938181,-2016.7204271591,-2028.575327187,-1862.4128265141
gdb_102495,CCC(CO)C(C)(C)O,1.66809,1.36213,0.94315,1.8386,85.32,-0.2562,0.0704,0.3266,1423.2803,0.225182,-426.628469,-426.616581,-426.615637,-426.665325,43.986,-2238.6628303511,-2253.421214522,-2267.64809857,-2072.16649489
gdb_48419,O=CC1(CC=CC1)C#C,2.24013,1.55923,1.21449,2.1779,79.73,-0.2497,-0.0299,0.2198,1084.5611,0.134309,-384.674875,-384.666319,-384.665375,-384.708358,32.025,-1778.320345424,-1788.0617951401,-1797.544711148,-1663.447292866
gdb_27982,OC1=CN(C=O)C(=N)N1,2.70617,1.40441,0.92711,5.6157,68.96,-0.201,-0.0174,0.1836,1157.2986,0.101208,-470.043957,-470.035876,-470.034931,-470.076576,29.955,-1427.434255367,-1434.80560359,-1442.508904074,-1330.895133262
gdb_133359,c1(c(noc(=O)n1)F)N,3.2456,1.48019,1.01657,6.6606,57.53,-0.2787,-0.0871,0.1916,1018.263,0.064829,-529.974465,-529.967152,-529.966208,-530.006515,26.857,-1150.934337188,-1156.121326582,-1162.04626656,-1073.925805199
gdb_30509,CN=C1OC=CC=C1N,2.5312,1.65438,1.00757,1.8156,85.15,-0.1822,-0.0228,0.1594,1149.9796,0.136853,-418.041711,-418.033279,-418.032335,-418.074712,31.91,-1710.9622743461,-1720.78028016,-1730.263196168,-1595.170548612
gdb_57555,CC(C)(CCCC#C)O,3.82795,0.63182,0.61572,1.7642,88.48,-0.2563,0.0545,0.3108,1913.1832,0.20141,-388.269613,-388.258218,-388.257274,-388.306349,42.03,-2150.495933324,-2163.787201453,-2176.828093491,-1997.551282227
gdb_59742,CC(C)N1CCNC1=O,2.65607,1.32943,1.11339,3.6917,79.18,-0.2298,0.0614,0.2911,1207.0271,0.184147,-420.466117,-420.456832,-420.455888,-420.500133,34.673,-1976.595619172,-1989.4325707851,-2001.287470813,-1834.698891529
gdb_60659,OC(C1CC[NH2+]1)C([O-])=O,3.24743,1.17095,1.05301,4.8244,68.21,-0.2461,0.0123,0.2584,1178.69,0.148382,-476.228822,-476.220151,-476.219206,-476.262842,31.786,-1703.6285766631,-1714.184533061,-1724.259817565,-1581.586861289
gdb_38172,C1N2C=NCC3OCC123,2.72263,2.01765,1.33336,2.4719,72.54,-0.2363,0.0025,0.2388,941.0427,0.138458,-417.962436,-417.955584,-417.95464,-417.993667,27.158,-1661.216498371,-1672.025968405,-1681.508884413,-1544.314081707
gdb_14656,CCC#CC#CC#C,19.60527,0.56028,0.54841,1.6607,106.17,-0.231,-0.0452,0.1858,1948.0414,0.104834,-308.205763,-308.196919,-308.195975,-308.239458,30.886,-1524.814867041,-1531.709935933,-1539.414491435,-1432.8289502401
gdb_103619,COC1(C)CN(C)C1=O,2.62918,1.24982,1.11655,2.5526,77.73,-0.2288,0.0304,0.2592,1227.0863,0.168742,-440.299269,-440.28903,-440.288086,-440.334418,36.047,-1884.167936035,-1895.5176913181,-1906.779595341,-1749.7197402221
gdb_25898,CC(=O)c1cocc1N,2.67204,1.5131,0.97336,1.6983,73.93,-0.2002,-0.0402,0.16,1154.1712,0.124317,-437.935661,-437.927198,-437.926254,-437.968917,31.536,-1656.6858833911,-1665.595883682,-1674.485803685,-1547.791736585
gdb_131995,c1c(c(n[nH]1)O)N(=O)=O,2.95955,1.63409,1.0528,4.1508,61.87,-0.2589,-0.0882,0.1707,1005.9416,0.079291,-505.885048,-505.878235,-505.877291,-505.916603,25.341,-1191.384194837,-1197.773491475,-1204.291427458,-1107.292341256
gdb_35212,C#CC1OC11CC=CC1,3.76304,1.15613,0.99939,1.7395,79.9,-0.2467,0.0194,0.2661,1194.3424,0.134635,-384.647114,-384.638974,-384.63803,-384.680343,31.114,-1760.900068075,-1770.902561535,-1780.385477543,-1645.867628231
gdb_52660,CC#CC(N)C(O)C#N,3.50999,0.83086,0.69562,3.2443,78.66,-0.2507,0.0031,0.2538,1584.0816,0.133372,-417.977936,-417.96714,-417.966196,-418.015855,36.665,-1670.942887871,-1679.277462409,-1688.7603784171,-1558.237251399
gdb_3229,CC12NC1C1CC21,5.23354,2.63399,2.29852,1.7787,63.83,-0.2014,0.0833,0.2846,648.5009,0.137183,-288.557016,-288.550883,-288.549938,-288.586398,24.787,-1499.787925594,-1510.160021855,-1519.050569367,-1393.858131304
gdb_2904,O=CC1CN=CO1,5.46285,2.35891,2.03628,2.6531,50.85,-0.2553,-0.0366,0.2187,634.2572,0.090567,-360.526142,-360.520058,-360.519114,-360.556736,20.794,-1207.74774703,-1214.5951252381,-1221.114316239,-1128.8083698481
gdb_87333,CC1CC1(OC=O)C#N,1.90113,1.45342,0.96258,4.53,71.74,-0.2916,-0.0201,0.2715,1233.1693,0.121766,-437.902481,-437.893252,-437.892308,-437.937039,32.312,-1635.8651347711,-1644.2944631681,-1653.1843831711,-1527.7880046831
gdb_98019,CCC(=O)C#CC(C)C,4.09758,0.58962,0.56107,3.402,91.87,-0.2512,-0.042,0.2092,2104.4824,0.178862,-387.097273,-387.085933,-387.084989,-387.136328,38.901,-2042.693652178,-2054.242327814,-2066.097227842,-1904.575156224
gdb_26573,c1coc(c(c1=O)O)O,2.40837,1.88244,1.05658,6.1419,64.62,-0.2159,-0.031,0.1848,1021.4296,0.088752,-493.738273,-493.730385,-493.729441,-493.770675,29.058,-1408.7608425451,-1415.36537477,-1422.476306758,-1319.1833052861
gdb_87665,CC1CC11OC(=O)C=C1,3.2993,1.28323,1.06906,4.8243,78.17,-0.252,-0.0424,0.2096,1148.6518,0.135825,-421.868106,-421.860201,-421.859257,-421.900547,30.289,-1762.8986842401,-1773.0480148061,-1782.5309308141,-1647.115743632
gdb_35845,C#CC1CCC=CCO1,3.22796,1.20068,0.91391,1.5118,83.86,-0.2467,0.0152,0.2618,1272.0078,0.159056,-385.850891,-385.842266,-385.841322,-385.884527,32.881,-1888.4293496541,-1899.9046067371,-1910.573514755,-1760.2813442011
gdb_29566,OC1=CNC=C(O)C1=N,2.38705,1.80401,1.02749,6.987,75.23,-0.1718,0.0024,0.1741,1074.6712,0.113464,-453.964075,-453.95567,-453.954726,-453.996777,31.783,-1525.911752773,-1533.9689683331,-1542.265892331,-1423.047339948
gdb_67855,CC12C=CCC1C2C=O,2.26778,1.48422,1.16819,3.5241,82.15,-0.2274,-0.0162,0.2111,1139.6413,0.158968,-385.903042,-385.894658,-385.893714,-385.935905,32.133,-1921.1545715131,-1932.7810582651,-1943.449966283,-1792.5215016031
gdb_9366,C(COC(=O)CN)O,5.32474,0.90844,0.8132,1.0122,61.71,-0.251,0.0081,0.2591,1382.5172,0.140987,-438.155556,-438.146022,-438.145078,-438.191539,32.071,-1561.501553217,-1570.626789095,-1580.110332612,-1449.818756415
gdb_12722,NC12CCC1OC2=O,3.01385,2.28445,1.7071,3.275,60.53,-0.243,0.0067,0.2497,794.6119,0.119793,-399.803911,-399.796808,-399.795864,-399.835185,26.618,-1477.8596235891,-1486.733855867,-1495.031407374,-1376.84887235
gdb_36375,N#CCC1OC1C1CC1,4.97748,0.74745,0.70098,5.2878,77.94,-0.2761,0.0298,0.3059,1596.0375,0.146871,-401.926469,-401.917568,-401.916624,-401.961419,32.055,-1787.251053512,-1797.663937858,-1807.739849871,-1666.304968852
gdb_91057,CC1OC2C3CC3C2=C1,3.77986,1.3195,1.24429,1.3633,82.0,-0.2273,0.0043,0.2316,1089.3889,0.159923,-385.836879,-385.829349,-385.828405,-385.868733,30.207,-1879.6366935461,-1891.799072984,-1902.467981002,-1750.370467055
gdb_40435,C1CN1C12CC1CCC2,3.29751,1.28457,1.17889,1.1051,85.33,-0.2129,0.0854,0.2983,1167.0032,0.196435,-367.181595,-367.173609,-367.172665,-367.21389,32.479,-2083.335527581,-2097.8774211471,-2110.32531718,-1934.237506654
gdb_123161,CCCOCCC1CC1,7.59184,0.45156,0.44317,0.8605,91.51,-0.2476,0.0923,0.3399,2582.1263,0.227449,-389.477374,-389.466312,-389.465367,-389.515094,39.156,-2280.525210759,-2295.802544873,-2310.028801412,-2114.827066746
gdb_68507,CC12CC(C3NC13)C2=O,2.55076,1.85017,1.44232,2.2498,75.03,-0.2347,0.0019,0.2366,961.858,0.148838,-401.917098,-401.909673,-401.908729,-401.948667,29.854,-1781.370666673,-1792.7097543031,-1802.785666316,-1658.3029740841
gdb_15205,CN1C(C#C)C1C#C,2.58232,1.95787,1.50866,0.8417,73.83,-0.2281,0.0147,0.2428,899.0283,0.115625,-325.420538,-325.412057,-325.411113,-325.453171,31.129,-1510.641321258,-1518.652101152,-1526.949652659,-1410.995402094
gdb_125425,Cc1[nH]nc(n1)N2CC2,4.92418,1.06885,0.91941,2.8398,76.26,-0.2136,0.0211,0.2347,1273.1689,0.137636,-414.192806,-414.184443,-414.183499,-414.227457,29.805,-1644.900636862,-1654.761313288,-1664.244229296,-1529.784110812
gdb_47749,O=C1OCOCC11CN1,2.63124,1.77649,1.18724,2.3674,65.07,-0.267,-0.0085,0.2584,1007.1876,0.126347,-475.027419,-475.020024,-475.01908,-475.059576,27.881,-1577.5890014501,-1587.168553844,-1596.058473847,-1467.749198581
gdb_60389,CC(C)CCC1CC1O,3.51144,0.66131,0.60761,1.2782,89.97,-0.2518,0.0813,0.3331,1952.8587,0.226849,-389.482993,-389.471906,-389.470962,-389.52017,40.818,-2284.0511838301,-2299.3128302191,-2313.539714267,-2118.0123024301
gdb_33973,C#CC12NC1CC21CN1,2.33225,1.76455,1.21275,1.8149,80.75,-0.2281,0.0204,0.2485,1047.4559,0.135739,-380.759027,-380.751059,-380.750115,-380.79132,31.341,-1670.251372953,-1680.3611704521,-1689.84408646,-1554.271394519
gdb_7600,CC(=O)C1(C)CC1O,2.70934,1.99091,1.40223,3.3082,69.21,-0.236,-0.0217,0.2143,946.3262,0.151348,-384.953899,-384.945254,-384.94431,-384.986658,32.511,-1720.239994911,-1730.812894052,-1740.889433574,-1600.412758798
gdb_66409,OC12C(NC1=N)C2C#N,2.36712,1.56105,1.31791,3.8409,68.5,-0.2619,-0.0158,0.2462,996.5501,0.100686,-432.835156,-432.827068,-432.826124,-432.868028,29.642,-1433.085601421,-1440.45318459,-1448.157112583,-1336.961262765
gdb_102573,CCC(OC)C1CC1O,2.18846,1.16741,0.88132,2.3374,82.72,-0.2398,0.0757,0.3155,1431.4891,0.203154,-425.400496,-425.389634,-425.38869,-425.436776,39.303,-2095.950341008,-2109.575443925,-2122.616335963,-1942.463522135
gdb_100177,COC(C)(C=O)C(N)=O,2.07957,1.56248,1.14584,1.8267,69.27,-0.243,-0.0481,0.1949,1132.3786,0.144157,-476.252105,-476.241952,-476.241008,-476.287004,36.473,-1718.2388687101,-1727.86485677,-1737.940768783,-1596.7487337471
gdb_109888,CCC1C(C)C2OCC12,2.54435,1.3358,1.09487,1.6966,84.61,-0.2374,0.0696,0.3069,1241.6364,0.205944,-388.261138,-388.251872,-388.250928,-388.295375,35.199,-2145.1777945491,-2159.8050293391,-2172.845921377,-1990.6649984611
gdb_99370,CCC(=O)CCNC=O,4.17933,0.65139,0.60083,3.2237,76.99,-0.2436,-0.0114,0.2322,1872.8517,0.168335,-440.338616,-440.327774,-440.32683,-440.376838,36.604,-1908.8585326581,-1919.829900014,-1931.091804037,-1776.3386720021
gdb_85717,CN1CC(C#C)C1C#N,2.1114,1.54902,1.00243,4.3571,79.86,-0.2424,0.0057,0.2481,1193.912,0.134454,-380.818938,-380.809851,-380.808907,-380.852955,32.941,-1707.846064652,-1717.25367958,-1726.736595588,-1592.947911734
gdb_110377,COC1C2C1C1OCC21,3.87456,1.12717,1.07678,0.8203,74.91,-0.2393,0.0631,0.3024,1197.7087,0.159113,-422.940948,-422.93305,-422.932106,-422.973502,30.454,-1808.2650749041,-1820.1959035211,-1830.864811539,-1679.182081041
gdb_37088,C1CC11C2NC2C11CO1,2.15065,2.05078,1.31649,1.4698,76.28,-0.233,0.067,0.3,1007.6237,0.14748,-401.853246,-401.845665,-401.844721,-401.885111,30.238,-1741.3029620051,-1752.5441582311,-1762.620070244,-1618.42101208
gdb_8425,CC1(C)CC2CC2O1,3.72008,1.70826,1.68751,1.3672,73.85,-0.2309,0.0823,0.3132,909.4975,0.176786,-349.00513,-348.997275,-348.99633,-349.036792,31.24,-1888.7211413391,-1901.5675055871,-1912.82940961,-1755.0905897531
gdb_52323,C1CCC(C1)OCC=O,4.16355,0.73861,0.70813,2.9907,79.61,-0.255,-0.0261,0.2288,1652.0026,0.181628,-424.240625,-424.231092,-424.230147,-424.277219,33.642,-1995.9724695831,-2008.654426473,-2020.508698992,-1856.053650308
gdb_96078,CC1COCC2(C)NC12,2.5284,1.51817,1.09934,1.9842,82.04,-0.2373,0.0712,0.3085,1190.9228,0.195484,-404.338597,-404.329797,-404.328853,-404.371506,34.594,-2045.1798428361,-2059.210316567,-2071.6582126,-1896.211088763
gdb_94583,CC1CCC1CC(N)=O,3.18266,0.90049,0.80426,3.3028,82.51,-0.2426,0.0351,0.2777,1514.5927,0.19345,-404.381309,-404.371008,-404.370064,-404.418188,37.223,-2071.9820072441,-2085.0705899661,-2097.518485999,-1925.5044639011
gdb_62918,CC1(C)C2CC=CC1O2,2.63552,1.65487,1.52462,1.6725,81.9,-0.2319,0.0055,0.2374,1015.2225,0.183103,-387.083002,-387.07491,-387.073966,-387.114738,33.232,-2033.7384712391,-2047.3252961071,-2059.180196135,-1891.0272369141
gdb_7838,CC(O)CC1CC1C,3.96534,1.06044,0.93379,1.3853,78.67,-0.251,0.0724,0.3233,1338.3669,0.1984,-350.197427,-350.18757,-350.186625,-350.232519,36.111,-2009.046619598,-2022.413816316,-2034.861712349,-1864.19746211
gdb_14888,C1COCC(=C1)C#N,4.82576,1.4617,1.16724,4.176,69.94,-0.2685,-0.0434,0.2251,978.5654,0.120731,-362.685782,-362.678799,-362.677854,-362.717093,25.866,-1540.408465691,-1549.3586265581,-1557.655550556,-1439.676955957
gdb_130179,c1[nH]c2c(n1)c(n[nH]2)N,3.49734,1.6752,1.13477,3.9693,69.76,-0.1952,0.0223,0.2175,983.9534,0.105436,-429.06639,-429.059362,-429.058418,-429.097441,27.552,-1417.311907688,-1425.344022888,-1433.047950881,-1319.684684977
gdb_565,CCC1COC1,8.33933,2.2348,1.94718,1.9413,56.22,-0.2416,0.0778,0.3194,675.7455,0.143134,-271.614305,-271.607578,-271.606634,-271.645328,23.307,-1451.513658224,-1461.51238663,-1470.40418916,-1349.107326969
gdb_57569,CC(C)(C1CC1)C2CC2,2.66231,1.1272,1.04468,0.0214,92.07,-0.2637,0.0861,0.3498,1346.5172,0.228156,-352.331559,-352.321522,-352.320578,-352.366311,39.308,-2325.7008386871,-2341.6219970351,-2355.848881083,-2158.3962716341
gdb_113029,CCC1OC(C=C1)C#N,3.51333,1.02389,0.86046,4.5567,78.55,-0.2655,-0.0127,0.2528,1358.0486,0.14722,-401.966687,-401.957867,-401.956922,-402.000918,32.015,-1812.488210474,-1822.9519230491,-1833.027207553,-1691.090946843
gdb_101931,COC(C1CN1)C(N)=O,2.24381,1.42576,1.00249,1.345,72.24,-0.2362,0.0173,0.2535,1218.0125,0.159054,-456.333123,-456.323369,-456.322425,-456.36822,34.959,-1756.8074543771,-1767.572371272,-1778.24127929,-1628.704002063
gdb_77796,OC1C2C(=O)NC12C#C,2.92644,1.37197,1.09624,3.1268,70.54,-0.2493,-0.0134,0.2359,1075.9968,0.099112,-436.63322,-436.625095,-436.624151,-436.66578,30.701,-1467.2440538361,-1474.589046681,-1482.292974674,-1371.284122538
gdb_24709,c1ccc2c(c1)COC2,3.72304,1.50061,1.0847,1.4168,81.71,-0.2308,-0.0075,0.2233,1070.9684,0.139592,-384.762405,-384.755519,-384.754574,-384.794251,26.76,-1833.2462081941,-1844.03559794,-1853.517886439,-1717.345923403
gdb_22528,OCC1(O)CCC1=NO,2.12899,1.43441,1.05196,1.7746,72.01,-0.2524,-0.0101,0.2423,1184.1238,0.14584,-476.162906,-476.153611,-476.152667,-476.197276,34.67,-1662.2656934191,-1672.4300842011,-1682.505996214,-1540.4436061951
gdb_6678,C(COC=O)C(=O)N,7.39,0.76195,0.71987,4.7049,59.68,-0.2631,0.0081,0.2712,1469.6899,0.116784,-436.992034,-436.982784,-436.98184,-437.028458,30.164,-1459.232646433,-1466.758989379,-1475.056540886,-1361.197542872
gdb_95165,CC1CCC2CC2(C)O1,2.41724,1.51643,1.1046,1.2002,85.86,-0.234,0.0817,0.3157,1216.5836,0.205967,-388.300194,-388.291169,-388.290225,-388.333289,35.887,-2169.685786053,-2184.4642505121,-2197.50514255,-2014.4563746871
gdb_96474,CC1=CCCCCC1O,2.27957,1.43399,0.98191,1.1133,87.64,-0.2256,0.0247,0.2504,1288.2945,0.206766,-388.308725,-388.299434,-388.29849,-388.342302,36.474,-2175.039065332,-2189.6506123971,-2202.691504435,-2020.1121133041
gdb_27599,c1nc(nc(n1)N)C#N,3.76854,1.30394,0.96874,5.66,69.95,-0.2778,-0.0833,0.1946,1097.4178,0.080412,-427.922255,-427.914965,-427.914021,-427.954205,26.277,-1327.208517887,-1333.299120241,-1339.817056224,-1243.516387539
gdb_100999,CCC(C)C1(O)COC1,2.58656,1.05943,0.9859,0.7719,81.23,-0.2508,0.0578,0.3087,1377.0556,0.203385,-425.409597,-425.399078,-425.398134,-425.445311,38.651,-2101.6613004171,-2115.501638921,-2128.5425309591,-1947.8193114501
gdb_123962,c1c2c([nH]n1)NC=NC2,3.84355,1.60039,1.14043,3.3142,72.11,-0.2015,0.0058,0.2073,990.2082,0.117678,-413.013337,-413.006584,-413.00564,-413.044502,26.279,-1532.624844055,-1541.718704483,-1550.015628481,-1428.691783403
gdb_92508,CC1=C2COC2CC1O,2.74538,1.44884,1.04184,1.1674,78.9,-0.2351,0.0054,0.2404,1161.0757,0.159128,-422.994105,-422.985624,-422.984679,-423.027159,32.322,-1841.6215708171,-1853.186561687,-1863.8548421961,-1712.852331454
gdb_102290,NC(=O)OC(CO)C=O,2.48962,1.16481,1.00192,2.2246,62.06,-0.2589,-0.0286,0.2303,1226.7575,0.121736,-512.201761,-512.192016,-512.191072,-512.237415,33.766,-1550.3143227651,-1558.4186015,-1567.308521503,-1442.4128951971
gdb_30623,CNC(=O)c1ccoc1,4.5161,0.99882,0.8295,3.0238,73.19,-0.2366,-0.016,0.2206,1337.5246,0.125042,-437.943547,-437.934982,-437.934038,-437.977963,30.175,-1661.6344193651,-1670.480413738,-1679.370333741,-1553.468182999
gdb_85257,CC1CC2(CN2)C(=N)O1,2.47221,1.61011,1.20116,4.1512,76.82,-0.2501,0.0204,0.2705,1094.0807,0.160559,-419.20569,-419.197425,-419.19648,-419.238586,31.892,-1813.5179527431,-1825.2178580481,-1835.8861385571,-1684.2893767921
gdb_82836,CC1C2CC3OC1C23C,2.65815,1.58013,1.52104,1.8242,81.69,-0.2331,0.0807,0.3138,1036.7126,0.182981,-387.054382,-387.046289,-387.045345,-387.086428,32.4,-2015.779163659,-2029.3653610181,-2041.220261046,-1873.2624571241
gdb_45273,N=C1OC2CC3COC123,2.93181,1.77526,1.30948,3.5477,70.27,-0.2563,0.0052,0.2616,960.6219,0.125442,-437.832107,-437.825251,-437.824307,-437.863382,27.05,-1591.7048164051,-1601.623223659,-1610.513143662,-1481.56757427
gdb_47290,N=C1CCCC(=O)CO1,2.60428,1.45054,1.08535,1.723,72.83,-0.2479,-0.0302,0.2177,1126.6955,0.148568,-439.114213,-439.106008,-439.105064,-439.147633,30.821,-1768.3862504451,-1779.235253546,-1789.311165559,-1646.224053343
gdb_66969,OC12C3CC(C13)C2C#C,2.58142,1.69288,1.28172,0.9082,77.38,-0.2394,0.0423,0.2817,1011.9405,0.135294,-384.597963,-384.590267,-384.589323,-384.629766,31.044,-1730.057373216,-1740.3384806721,-1749.82139668,-1614.1301055381
gdb_117704,CCCC(C)(C)NC=O,3.65367,0.77521,0.75227,3.7026,86.81,-0.2447,0.0327,0.2774,1659.4337,0.215175,-405.591014,-405.579764,-405.57882,-405.627188,41.163,-2203.231162175,-2217.5013443441,-2231.135232387,-2042.9402632151
gdb_120783,OCCN1CC1C1CC1,3.76976,0.7916,0.72891,3.0464,84.43,-0.2324,0.082,0.3145,1631.6322,0.194056,-404.296063,-404.286566,-404.285622,-404.331383,35.429,-2018.48937503,-2032.082474988,-2044.530371021,-1871.033545156
gdb_38299,C1C2CC1C1CC(C1)O2,2.66839,1.93178,1.69315,1.2598,80.6,-0.2366,0.0706,0.3072,928.0895,0.187155,-387.047957,-387.041513,-387.040569,-387.078196,28.843,-2011.7474183341,-2026.3683780341,-2038.223278062,-1868.0968030361
gdb_18012,CCC1CC2OCC12,4.21574,1.41463,1.27951,1.8163,74.16,-0.2376,0.0788,0.3164,1043.1086,0.17771,-348.972104,-348.964255,-348.963311,-349.00473,29.669,-1867.9970291051,-1880.847158407,-1892.109689939,-1734.9713961951
gdb_49568,O=CC1C2OC2C11CC1,2.1965,1.70225,1.15191,3.2002,72.8,-0.2419,-0.0269,0.215,1077.0801,0.134379,-421.771131,-421.76314,-421.762196,-421.80424,30.015,-1702.0459989651,-1712.141363757,-1721.624279765,-1586.682234369
gdb_56209,C1CC(C1)COC(=O)N,4.7808,0.71907,0.65822,2.5036,76.44,-0.2637,0.0594,0.3231,1712.8129,0.171085,-440.322559,-440.313007,-440.312063,-440.358685,34.377,-1898.782620645,-1910.563474611,-1921.825378634,-1764.947501125
gdb_30036,CC1C=CN2C=NC=C12,3.2984,1.63476,1.16064,3.7316,80.74,-0.2161,-0.0146,0.2014,1038.4759,0.139269,-380.916196,-380.909126,-380.908182,-380.947618,27.858,-1768.876334974,-1779.5496355551,-1789.032551563,-1652.349796201
gdb_12321,CC1=CNCCC1=O,3.09811,2.10124,1.30516,4.8492,73.44,-0.2075,-0.0249,0.1826,930.5555,0.143942,-363.90884,-363.901229,-363.900284,-363.940555,28.678,-1680.036748299,-1690.369939002,-1699.85285501,-1566.187790429
gdb_42636,O=C1C2C3NC1(C#N)C23,2.77746,1.77628,1.30696,5.9927,67.35,-0.2527,-0.0285,0.2242,927.0972,0.089889,-415.553512,-415.546726,-415.545782,-415.584821,26.018,-1405.2982478831,-1412.5949225351,-1419.705854523,-1315.186700465
gdb_15525,C1CC(=C(C1)N)C=O,3.05917,1.79245,1.16123,5.4592,75.67,-0.2099,-0.0275,0.1824,1007.4273,0.143114,-363.903562,-363.895607,-363.894663,-363.935742,29.556,-1676.724755797,-1686.842083404,-1696.325626921,-1563.167589612
gdb_11477,COC1CCC(O)C1,4.08498,1.29065,1.17068,2.2735,71.29,-0.2441,0.0725,0.3166,1107.3948,0.177195,-386.141418,-386.132858,-386.131914,-386.175134,31.705,-1837.567235168,-1849.970578062,-1861.233109594,-1704.969563396
gdb_44439,N=C1OC2C3OC1OC23,3.25882,1.91489,1.68056,3.4664,61.36,-0.2495,0.0114,0.2608,816.6095,0.103491,-473.800466,-473.794582,-473.793638,-473.830655,24.029,-1435.516571287,-1444.267184292,-1451.971112285,-1337.812792478
gdb_122013,CCCOC(C)CCC,2.32899,0.68821,0.55759,0.9027,94.43,-0.2456,0.0883,0.3339,2153.3948,0.249066,-390.705263,-390.692973,-390.692029,-390.744334,43.238,-2423.1849893461,-2439.468847896,-2454.881723954,-2244.96364822
gdb_17528,CC1C2CC3(CC3)C12,3.63644,1.77556,1.54806,0.227,79.02,-0.2383,0.0963,0.3346,928.0795,0.177577,-311.826188,-311.818615,-311.81767,-311.857563,30.315,-1913.109278624,-1926.1332279191,-1937.395131942,-1779.5546556271
gdb_64280,CC1(O)CCC2OC2C1,2.80649,1.40686,1.24833,1.8892,77.24,-0.2558,0.0626,0.3185,1110.5174,0.182885,-424.23256,-424.224035,-424.223091,-424.26507,34.239,-1990.911609498,-2004.2260954601,-2016.080995488,-1848.430043467
gdb_106466,COC12CC(C1)C=CC2,3.19358,1.42027,1.22498,1.0115,82.73,-0.234,0.0204,0.2544,1104.7818,0.183905,-387.080419,-387.072393,-387.071449,-387.112663,32.357,-2032.1176154921,-2045.745855954,-2057.600755982,-1889.7251557391
gdb_87841,OC1CC11CC2CC12O,2.83663,1.34383,1.15026,2.1481,75.78,-0.2285,0.0699,0.2984,1127.1608,0.157806,-422.966422,-422.957745,-422.9568,-422.999329,33.922,-1824.2502391701,-1835.6922382761,-1846.360518785,-1695.3887559841
gdb_102146,CCN(CC#C)C(=O)N,2.01764,1.27384,0.89289,3.7856,78.75,-0.2389,0.0403,0.2792,1347.2747,0.15757,-419.208638,-419.198291,-419.197347,-419.244755,37.24,-1815.3678492751,-1825.761280842,-1836.43018886,-1688.1604798131
gdb_29345,Cc1coc(c1C#N)C,1.96235,1.87859,0.97134,3.7736,78.73,-0.2365,-0.022,0.2145,1172.2705,0.123965,-400.814455,-400.805651,-400.804707,-400.848203,31.291,-1717.3038803001,-1726.0005275311,-1734.890447534,-1608.974491594
gdb_97155,CN=C1OCC2CC1O2,3.58088,1.34509,1.15833,2.917,75.13,-0.2408,0.017,0.2578,1105.1842,0.148788,-439.070983,-439.063069,-439.062124,-439.104057,29.573,-1741.2590363751,-1752.290644595,-1762.365929099,-1618.879721159
gdb_39445,C1CC23OC2CCOC13,2.44888,1.95786,1.33001,2.0786,74.35,-0.2468,0.0686,0.3154,996.3629,0.161239,-423.001633,-422.994464,-422.99352,-423.032948,29.298,-1846.3454585691,-1858.733741247,-1869.402649265,-1716.484981055
gdb_8293,CCCC1CC(=N)O1,5.77223,0.9579,0.89489,2.8665,73.93,-0.2589,0.0309,0.2899,1340.6416,0.165197,-365.075679,-365.067156,-365.066212,-365.10935,30.945,-1784.387102436,-1795.9251104191,-1806.594645946,-1658.3945903981
gdb_105603,COC1(CCC1=O)C=O,2.19699,1.50826,1.2475,2.7394,70.67,-0.2327,-0.0537,0.179,1088.8443,0.132415,-458.958297,-458.948984,-458.948039,-458.992686,32.909,-1682.8184956961,-1692.0836660811,-1701.56595458,-1568.001918948
gdb_8404,CC(O)C12CN(C1)C2,3.758,1.61554,1.41679,1.6741,70.95,-0.224,0.0601,0.2841,952.7591,0.165609,-364.979701,-364.97177,-364.970825,-365.012081,30.31,-1724.160043634,-1736.069536945,-1746.738444963,-1597.357417477
gdb_112698,CCC1CC(O)C(C)=C1,2.90761,0.9924,0.79766,1.4244,89.05,-0.2353,0.0221,0.2574,1528.5788,0.205111,-388.316033,-388.305945,-388.305001,-388.351135,37.772,-2179.6249011041,-2193.7363234961,-2206.777215534,-2025.6549003011
gdb_79234,CC12C3CC1(C)C(O)C23,2.05171,1.68491,1.59156,1.8497,82.19,-0.2357,0.0702,0.3059,1046.6399,0.181751,-387.050037,-387.041184,-387.04024,-387.082739,34.908,-2013.052637054,-2026.1619275731,-2038.016827601,-1870.9475764231
gdb_49845,N=CN1C(CC1=O)C=O,2.19991,1.58308,1.03692,5.2938,70.82,-0.2561,-0.0506,0.2056,1122.4773,0.111304,-453.966524,-453.957975,-453.957031,-454.000626,29.626,-1527.448522314,-1535.415376578,-1543.712300576,-1425.462622089
gdb_104500,CC1NC1(CO)CC#C,2.57646,1.17087,0.94156,2.0268,81.04,-0.2425,0.0436,0.2861,1317.108,0.168354,-403.085692,-403.075368,-403.074424,-403.121374,37.659,-1886.822299105,-1898.1193436321,-1909.381247655,-1752.964589261
gdb_3247,C1CC11CC2NC12,5.84072,2.32372,2.10228,1.6272,64.85,-0.2232,0.0845,0.3077,677.5094,0.138058,-288.57311,-288.56711,-288.566166,-288.602586,24.005,-1509.88705544,-1520.3426103981,-1529.233785419,-1404.016246996
gdb_128372,CNc1c(con1)C=O,2.72333,1.287,0.87965,2.7754,71.18,-0.2393,-0.0595,0.1798,1246.59,0.112387,-453.944421,-453.93597,-453.935026,-453.977901,29.77,-1513.578690887,-1521.607041033,-1529.903965031,-1411.202480064
gdb_94932,OC1COC2C(C=O)C12,2.55211,1.51352,1.24755,4.2897,68.85,-0.2341,-0.0134,0.2207,1041.0938,0.135758,-458.946919,-458.938875,-458.937931,-458.979886,30.144,-1675.6786982941,-1685.7401776,-1695.223093608,-1559.969803748
gdb_47348,N=C1CNCC(O1)C#C,2.98341,1.2724,0.93383,3.2613,77.08,-0.2409,0.0178,0.2587,1219.4268,0.136836,-417.969733,-417.96149,-417.960546,-418.002811,31.286,-1665.795431544,-1675.7320365591,-1685.214952567,-1550.052024003
gdb_77353,CC1C(COC1=O)C=O,2.97282,1.20481,0.90471,1.7749,69.35,-0.2675,-0.0451,0.2224,1233.669,0.135102,-459.021195,-459.012509,-459.011565,-459.0554,30.874,-1722.2875567781,-1731.9461753061,-1741.4290913141,-1607.355518374
gdb_28034,Cc1ccn(c1)CC#C,3.89544,0.9351,0.86056,1.4082,85.55,-0.2007,0.0295,0.2303,1402.7407,0.146858,-364.811083,-364.801955,-364.801011,-364.846131,33.393,-1851.521152801,-1861.7922201131,-1871.868132126,-1730.892587695
gdb_89911,CC1OC2(CC=O)CC12,4.44652,0.88909,0.84067,3.3661,76.73,-0.2368,-0.0218,0.215,1413.9675,0.156685,-422.998171,-422.98906,-422.988116,-423.032993,33.212,-1844.1730224111,-1855.342682611,-1866.011590629,-1716.51321896
gdb_85629,CC1CC(=CC1C)C#C,3.24835,1.0461,0.86644,0.8211,95.1,-0.2235,-0.0148,0.2087,1398.9726,0.181608,-349.950003,-349.940571,-349.939627,-349.983817,36.337,-2086.956254511,-2099.7028448281,-2111.557744856,-1945.80500756
gdb_31467,COc1cc(co1)C#N,6.99279,0.87923,0.78492,5.5357,72.67,-0.2239,-0.0258,0.1981,1361.8137,0.100989,-436.717739,-436.709568,-436.708624,-436.751572,28.723,-1520.2804870071,-1527.5966144381,-1535.300542431,-1425.1193746661
gdb_63915,CC1(C)CC2CC3C2C13,2.82461,1.50943,1.48707,0.2598,87.6,-0.2476,0.0875,0.335,1064.6426,0.207564,-351.144986,-351.136947,-351.136002,-351.176728,33.781,-2208.9672219441,-2224.3650377861,-2237.405302315,-2053.1448145731
gdb_9050,CC(NCC#N)C#N,4.64265,0.95429,0.8253,5.0082,66.78,-0.2726,-0.0066,0.2659,1304.0706,0.118197,-358.851993,-358.84321,-358.842266,-358.886238,29.953,-1483.832254251,-1491.652271409,-1499.949822916,-1384.581665757
gdb_85130,CC1CC(=O)C11CCO1,2.02003,1.80111,1.14621,3.3649,75.85,-0.2256,-0.0298,0.1958,1124.3251,0.157896,-423.016752,-423.00796,-423.007015,-423.050608,32.49,-1855.8327671401,-1867.2026027111,-1877.8708832201,-1727.566789995
gdb_31478,C#Cc1c[nH]c(n1)CO,6.43828,0.87678,0.77768,4.0125,78.52,-0.2092,0.0111,0.2203,1389.7743,0.112643,-416.811012,-416.802457,-416.801513,-416.844706,31.132,-1566.539195469,-1574.502912188,-1582.799836186,-1464.553295244
gdb_127941,CN=C1NN=CC=C1N,2.55288,1.635,1.00327,1.6699,84.34,-0.1881,-0.0222,0.1659,1148.4508,0.138222,-414.208738,-414.200401,-414.199457,-414.241311,31.823,-1654.89811025,-1664.77510191,-1674.258017918,-1538.477620498
gdb_78415,OC1C2C1C1C2OC1=N,3.36661,1.34986,1.21966,2.9432,69.02,-0.2554,0.0204,0.2757,1038.1448,0.124636,-437.825128,-437.817912,-437.816968,-437.856683,28.668,-1587.3254310941,-1597.017935108,-1605.907855111,-1477.3638914791
gdb_42192,O=C(C#C)C12CC1CO2,2.97452,1.43176,1.06763,2.4021,74.84,-0.2487,-0.0648,0.1839,1095.7009,0.110447,-420.554773,-420.546643,-420.545699,-420.588008,30.009,-1566.6220266571,-1574.8530622101,-1583.149986208,-1464.708289967
gdb_15582,CC1COCC1C#N,3.17334,1.82429,1.27822,3.0149,67.62,-0.2738,0.0279,0.3017,947.9999,0.143527,-363.884577,-363.876758,-363.875814,-363.918343,28.271,-1664.811497432,-1675.014166263,-1684.49770978,-1552.249560521
gdb_16117,N#CC12CC1CCO2,4.32626,1.72189,1.50131,5.0868,65.6,-0.2544,0.0171,0.2715,854.5433,0.120375,-362.662378,-362.655673,-362.654728,-362.693191,25.599,-1525.722245055,-1534.846853424,-1543.143777422,-1424.678235839
gdb_17444,CC12OC1C1C(O)C21,3.96649,1.83644,1.76066,3.2047,63.65,-0.2334,0.0523,0.2858,818.0021,0.129479,-383.660333,-383.653402,-383.652458,-383.690975,27.784,-1536.367307731,-1546.23865181,-1555.129199322,-1428.582596837
gdb_39883,C1NC11C2CN3CC2C13,3.95402,1.52436,1.41556,0.5091,79.01,-0.2234,0.0733,0.2966,972.4261,0.16293,-381.973187,-381.966708,-381.965764,-382.003731,27.651,-1804.296080479,-1817.117344367,-1827.786252385,-1673.847627032
gdb_95784,CC1COCC(O)C1=O,2.22582,1.65762,1.02155,2.2203,71.54,-0.2611,-0.031,0.23,1164.6855,0.159369,-460.190086,-460.18141,-460.180466,-460.22327,32.872,-1827.9255593831,-1839.3675584891,-1850.0364665071,-1698.981872518
gdb_84234,CC1N=C2OC3C1C23N,2.9577,1.59149,1.3663,4.3594,74.02,-0.2061,-0.0527,0.1534,998.3643,0.134165,-417.861105,-417.853083,-417.852139,-417.893187,31.504,-1597.630383892,-1607.705668396,-1617.188584404,-1481.261977387
gdb_108022,CCC12CC3C4C3N1C24,3.88613,1.39009,1.27419,1.6518,80.47,-0.2193,0.0763,0.2956,1071.4132,0.172603,-365.963256,-365.955853,-365.954909,-365.995061,30.162,-1946.6684599441,-1959.7990857691,-1971.060989792,-1810.6339213791
gdb_9817,CC1(CC1)C(=O)C=O,3.24148,1.80189,1.28261,1.6925,66.59,-0.2481,-0.0918,0.1564,945.1734,0.128136,-383.749751,-383.741439,-383.740495,-383.783242,29.756,-1592.4779074931,-1601.4826616431,-1610.373209155,-1486.48096974
gdb_22111,NC(=[NH2+])CC(CO)=N[O-],3.08264,1.15054,1.02527,2.6051,72.63,-0.2175,-0.0093,0.2083,1217.1253,0.146745,-472.331082,-472.321373,-472.320429,-472.366012,35.155,-1606.922537164,-1616.826511711,-1626.902423724,-1485.0916648141
gdb_40609,C1CN1C1C2C3NC3C12,3.56598,1.42932,1.2401,2.2496,79.14,-0.2054,0.0682,0.2737,1056.5603,0.15988,-381.926202,-381.918738,-381.917794,-381.95816,30.104,-1774.812570114,-1787.0157376371,-1797.684645655,-1645.2514143931
gdb_132767,Cc1c(ncnc1F)O,2.42283,1.83313,1.05032,2.2227,66.45,-0.2608,-0.0269,0.2339,1037.4138,0.101771,-478.052338,-478.044768,-478.043823,-478.084858,27.754,-1484.7377497381,-1492.430382569,-1500.133683053,-1388.531834912
gdb_92529,OC1CN2CCC2C1=O,2.34881,1.80646,1.37517,0.6959,70.83,-0.2174,-0.0384,0.179,992.4116,0.148952,-439.075623,-439.067822,-439.066877,-439.108304,29.972,-1744.1706781351,-1755.273194872,-1765.348479376,-1621.544751882
gdb_66312,CC1(CC1)CCOC=O,4.46512,0.64111,0.61247,4.2757,80.91,-0.2755,0.0102,0.2857,1843.5749,0.18054,-424.240552,-424.230488,-424.229544,-424.276971,35.924,-1995.9266614261,-2008.275411037,-2020.130311065,-1855.898028076
gdb_68908,CC12CC1(O)CC(=N)O2,2.72105,1.5215,1.18307,3.0728,73.38,-0.244,0.0246,0.2687,1080.5923,0.146657,-439.09378,-439.085281,-439.084336,-439.126518,32.995,-1755.5643590481,-1766.228874503,-1776.3041590071,-1632.974200808
gdb_43673,O=C1CC(CC2CO2)O1,5.48304,0.75028,0.71975,3.6923,69.09,-0.2751,0.0059,0.281,1534.1901,0.135239,-458.965866,-458.957576,-458.956632,-459.000054,29.857,-1687.5681113171,-1697.4752234091,-1706.958139417,-1572.6254052601
gdb_57402,CC(C)(C)C1C2CC1O2,2.90424,1.1794,1.15854,2.0013,84.8,-0.2331,0.0733,0.3064,1234.1587,0.204249,-388.217709,-388.20843,-388.207486,-388.251331,36.714,-2117.9257061881,-2132.5447833611,-2145.585675399,-1963.0269920651
gdb_1711,C1C(CO1)(C#N)O,4.41776,2.2858,1.93691,2.2852,50.59,-0.2744,-0.0029,0.2716,668.6074,0.089259,-360.48972,-360.482931,-360.481987,-360.520873,23.553,-1184.892614232,-1191.297598595,-1197.816789596,-1106.304014581
gdb_58107,CC(C)C(C)(O)C1CC1,2.46684,1.14829,1.05273,1.3943,88.3,-0.256,0.0741,0.3301,1351.8618,0.22662,-389.482526,-389.47158,-389.470636,-389.518119,41.942,-2283.7581371271,-2299.1082622851,-2313.335146333,-2116.7252814711
gdb_54217,CC(=O)C1(C)CCC1=O,2.11236,1.5011,1.32178,1.9201,76.71,-0.2411,-0.0433,0.1978,1106.8227,0.155989,-423.063603,-423.053844,-423.0529,-423.099005,35.096,-1885.2321912991,-1895.9952256671,-1906.664133685,-1757.936343068
gdb_12912,CC12CCN1C2C=O,3.41353,1.89458,1.59747,2.2228,70.19,-0.2404,-0.0353,0.2051,867.7952,0.141408,-363.827828,-363.820115,-363.81917,-363.859635,28.704,-1629.200989191,-1639.470173976,-1648.953089984,-1515.4097621491
gdb_60200,CC(C)CC1OC1C=O,3.42919,0.75177,0.67709,2.7841,81.12,-0.2591,-0.0403,0.2189,1714.3494,0.17921,-424.220847,-424.210559,-424.209615,-424.257452,36.674,-1983.5615965811,-1995.7697841761,-2007.624684204,-1843.6496799051
gdb_4224,C#CCC(F)(F)F,5.19387,1.7641,1.73174,1.6957,41.35,-0.282,0.0329,0.3148,708.3077,0.06184,-453.654335,-453.64765,-453.646706,-453.685404,23.456,-1010.438837142,-1015.131976953,-1020.465175944,-945.482243007
gdb_117176,CCOC(=O)C(C)CO,3.80784,0.75041,0.6768,0.6276,76.28,-0.2631,0.0175,0.2807,1726.1392,0.179504,-461.401726,-461.390574,-461.389629,-461.439348,38.357,-1960.3889442291,-1972.054336539,-1983.908609058,-1820.859180534
gdb_122788,C(COCC(=O)C#N)O,3.7568,0.85785,0.74027,3.4328,68.54,-0.2636,-0.1023,0.1613,1470.2898,0.121572,-475.017354,-475.007707,-475.006763,-475.053394,32.849,-1571.2731233651,-1579.439525491,-1588.329445494,-1463.8699379431
gdb_42087,C1CC2(CO1)COC=N2,3.83877,1.23777,1.20281,1.1093,71.42,-0.2434,0.0172,0.2606,1081.1275,0.150383,-439.100669,-439.093117,-439.092173,-439.13397,28.138,-1759.8872685491,-1771.146035027,-1781.2219470401,-1637.650397876
gdb_12614,C1CC(=O)C(C1=O)O,2.90031,2.22065,1.35314,3.74,58.15,-0.2476,-0.0546,0.1929,860.6874,0.105863,-419.715874,-419.708483,-419.707539,-419.747992,26.874,-1434.886552251,-1442.691509193,-1450.396064695,-1341.142982741
gdb_57533,CC(C)(C)OC1COC1,3.23301,0.93779,0.88869,2.5305,82.12,-0.2429,0.0652,0.3081,1453.0763,0.20261,-425.404552,-425.394135,-425.393191,-425.440291,38.443,-2098.4955175121,-2112.399861934,-2125.4407539721,-1944.66921627
gdb_130240,NC1=NOC(=N)N=C1O,3.21247,1.5058,1.02679,4.9209,66.83,-0.2291,-0.0693,0.1598,1057.7908,0.089895,-486.053908,-486.046312,-486.045368,-486.086269,28.815,-1285.074426082,-1291.860935917,-1298.971867905,-1194.750780622
gdb_70783,OC12CC3(C#C)C1OC23,3.9855,1.33123,1.12806,2.7191,72.94,-0.2353,0.0295,0.2648,1048.1699,0.110054,-420.491807,-420.484107,-420.483162,-420.523655,30.286,-1527.1102949631,-1535.611159386,-1543.907455875,-1424.32620329
gdb_111848,CCC1C2CCCC12C,2.12958,1.37166,1.09,0.1377,92.46,-0.2476,0.0792,0.3268,1311.9657,0.230098,-352.369923,-352.360203,-352.359259,-352.404421,37.387,-2349.774593963,-2365.8946726641,-2380.121556712,-2182.3106396241
gdb_123916,c1c2c(n[nH]1)NCCC2,3.4323,1.54931,1.11289,1.8066,77.99,-0.1826,0.0354,0.218,1070.0302,0.152445,-398.162587,-398.155149,-398.154205,-398.194275,29.402,-1774.542113735,-1785.872416239,-1795.948328252,-1651.188904551
gdb_13857,CC(=O)N1CCCC1,4.06744,1.53417,1.16777,3.9419,72.6,-0.229,0.0386,0.2676,1045.7971,0.166851,-365.115153,-365.106928,-365.105984,-365.148155,29.869,-1809.157392702,-1820.882398367,-1831.551933894,-1682.745077143
gdb_55366,NC(=O)C1CCC2OC12,3.22651,1.29513,1.05765,3.9821,70.9,-0.2438,0.0315,0.2754,1144.6175,0.148722,-439.114078,-439.105765,-439.104821,-439.147836,31.332,-1768.3015367301,-1779.0827688591,-1789.158680872,-1646.35143767
gdb_30221,CC1CN2C1=CN=C2O,3.64703,1.29705,1.02123,2.6942,75.92,-0.1948,0.0557,0.2505,1158.0136,0.137867,-418.0159,-418.007977,-418.007033,-418.04865,29.799,-1694.765639547,-1704.903047442,-1714.38596345,-1578.8164090541
gdb_82914,CC1C2CC3CC3(C)C12,2.37793,1.71782,1.34436,0.1207,88.21,-0.2424,0.0894,0.3319,1093.3749,0.207351,-351.152986,-351.144455,-351.143511,-351.185368,34.638,-2213.987293944,-2229.0763753581,-2242.117267396,-2058.566492333
gdb_125485,Cc1ncnn1C2CC2,3.05733,1.4004,1.04687,3.2351,78.62,-0.2429,0.0115,0.2544,1159.4911,0.149491,-398.148527,-398.14036,-398.139416,-398.182116,30.052,-1765.719337195,-1776.592185638,-1786.668097651,-1643.55902262
gdb_34196,C#CC12CC3CC(C1)N23,3.93559,1.42455,1.25615,1.8874,81.85,-0.228,0.0226,0.2506,1029.761,0.148671,-364.724885,-364.717624,-364.71668,-364.756231,29.705,-1797.431132019,-1808.8737586341,-1818.949670647,-1674.4795285951
gdb_86363,CC1CC(O)C1CC=O,2.18874,1.17141,0.83529,3.5099,79.21,-0.2429,-0.0175,0.2253,1405.5212,0.180525,-424.224026,-424.214111,-424.213167,-424.259304,36.22,-1985.5564476921,-1997.998696144,-2009.853596172,-1844.811826573
gdb_82786,OC1C2CC3C4C2C1N34,3.01328,1.89715,1.76423,3.013,73.19,-0.219,0.0642,0.2832,861.2062,0.150745,-401.886662,-401.88026,-401.879316,-401.917064,27.223,-1762.2718027491,-1774.2528320861,-1784.328744099,-1638.4718071571
gdb_41262,C1CC23CC4CN(C12)C34,3.31559,1.87921,1.47211,1.5068,81.7,-0.2006,0.0749,0.2755,941.5769,0.174096,-365.92968,-365.923176,-365.922232,-365.960054,28.171,-1925.5992177601,-1939.2939741761,-1950.555878199,-1788.6667138161
gdb_50237,O=CC1OC2C3NC3C12,3.08397,1.63453,1.41341,5.3872,68.34,-0.2287,-0.0062,0.2225,937.3981,0.123922,-437.797624,-437.790489,-437.789544,-437.8294,27.467,-1570.0664235581,-1579.809755801,-1588.699048295,-1460.243563432
gdb_40520,C1OC1C12CCC1OC2,3.1786,1.33196,1.14619,1.7057,74.71,-0.2448,0.0659,0.3108,1116.3996,0.159483,-422.964244,-422.956337,-422.955393,-422.997125,30.13,-1822.8835245681,-1834.8087056041,-1845.477613622,-1694.0057261481
gdb_35262,N#CC1NC1C1COC1,3.25777,1.02564,0.87004,4.0271,73.07,-0.2556,0.0088,0.2645,1310.7551,0.136613,-417.961938,-417.953463,-417.952519,-417.997062,29.81,-1660.903998889,-1670.695021816,-1680.177937824,-1546.444474762
gdb_11593,CC(=O)NCC1CN1,5.85365,0.92035,0.83462,2.4412,70.46,-0.2434,0.0318,0.2752,1372.3153,0.15358,-381.127432,-381.11835,-381.117406,-381.16331,31.259,-1668.258404369,-1678.556454568,-1688.63299409,-1550.0281786611
gdb_22627,ON=C1C2CC1(O)CC2,2.47911,1.51366,1.19562,1.0362,75.53,-0.2428,0.0177,0.2606,1086.4301,0.148065,-439.027036,-439.018915,-439.017971,-439.059413,32.011,-1713.6818983521,-1724.583612209,-1734.659524222,-1590.865209363
gdb_51651,O=CNC1CC2CC2C1,3.56977,1.08344,1.04209,3.6245,79.17,-0.2477,0.0311,0.2787,1230.8567,0.173144,-403.176326,-403.168062,-403.167118,-403.209818,31.687,-1943.695949811,-1956.2856628781,-1967.547566901,-1808.463995257
gdb_97374,CN=COC(C)CC#C,1.95958,1.10643,0.74339,2.8284,85.39,-0.241,0.0316,0.2726,1565.9716,0.166795,-403.115394,-403.104626,-403.103682,-403.15196,38.023,-1905.460571423,-1916.479001954,-1927.740905977,-1772.157579535
gdb_120992,COCC1OC2COC12,3.71328,1.01607,0.91122,0.4553,71.95,-0.2485,0.0536,0.3021,1336.4024,0.158479,-460.098306,-460.089659,-460.088715,-460.132635,31.104,-1770.3327833631,-1781.79298023,-1792.461888248,-1642.107594303
gdb_72413,CC12CC(CO1)C(=O)O2,2.84075,1.72824,1.41762,3.9699,67.24,-0.2656,0.0094,0.275,955.8265,0.137287,-459.02117,-459.01398,-459.013036,-459.052514,28.65,-1722.2718690531,-1732.869241045,-1742.3521570531,-1605.5445274
gdb_133177,Cc1cc(n[nH]c1=O)F,3.10554,1.36681,0.95461,1.9815,67.96,-0.2392,-0.0654,0.1737,1122.5967,0.101194,-478.020153,-478.012583,-478.011639,-478.05237,28.221,-1464.541372573,-1472.2340054041,-1479.9379333971,-1368.1453225201
gdb_49595,O=CC1C2CC2N2CC12,2.67255,1.73704,1.39067,2.28,74.02,-0.2346,-0.0239,0.2107,972.4295,0.14867,-401.909844,-401.9024,-401.901456,-401.942252,29.018,-1776.8187163871,-1788.1458813461,-1798.221793359,-1654.277503849
gdb_32327,CN1C(=N)OC=C1CO,3.24809,1.22651,0.90571,2.4359,72.26,-0.1894,0.0279,0.2174,1239.0624,0.135661,-455.157644,-455.148519,-455.147575,-455.19202,32.57,-1647.03542248,-1656.417937048,-1665.900853056,-1531.850497949
gdb_79059,CC1=CC2C3C(O)C2C13,5.03135,1.14135,1.05277,1.6494,80.6,-0.2114,0.0108,0.2221,1178.9225,0.159694,-385.836157,-385.828435,-385.827491,-385.867923,31.113,-1879.1836320481,-1891.2255297581,-1901.894437776,-1749.8621847651
gdb_46477,C1CC12C(=O)C(=O)CO2,2.95773,1.54933,1.11848,3.3915,68.21,-0.2367,-0.0989,0.1379,1046.1603,0.110953,-457.768844,-457.760965,-457.760021,-457.801852,29.031,-1564.2776530331,-1572.665565836,-1580.962489834,-1461.965448128
gdb_128645,COC1=NC=NOC1=N,2.82866,1.60332,1.02995,2.7591,69.63,-0.2505,-0.071,0.1795,1081.1543,0.101052,-469.979186,-469.97137,-469.970425,-470.012036,27.979,-1386.789869928,-1394.327508036,-1402.03080852,-1290.395702402
gdb_69874,CC12OC1C1CC21C#C,2.69868,1.65582,1.19134,1.4021,79.6,-0.221,0.0289,0.2499,1048.2404,0.133295,-384.588439,-384.580201,-384.579257,-384.620759,32.488,-1724.0809775,-1734.021975078,-1743.504891086,-1608.478131975
gdb_54766,CC12C[NH+](C1)C2C([O-])=O,2.63327,1.55814,1.19435,10.1043,73.42,-0.194,0.0139,0.2079,1067.6782,0.148042,-439.013163,-439.004994,-439.00405,-439.046236,30.879,-1704.9764659951,-1715.8480594201,-1725.923971433,-1582.5965232701
gdb_77672,CC12OCCC1(O)C2O,2.29143,1.6359,1.34576,1.3674,70.6,-0.2107,0.0529,0.2636,1048.1718,0.157916,-460.142914,-460.133876,-460.132932,-460.176021,34.54,-1798.3247048351,-1809.539545683,-1820.208453701,-1669.3326997771
gdb_22185,C(C=O)C(=NO)CC=O,2.23187,0.99941,0.75249,2.7654,70.18,-0.253,-0.0476,0.2054,1452.6032,0.119929,-474.99344,-474.983566,-474.982621,-475.030459,33.291,-1556.2668731391,-1564.290830722,-1573.180123216,-1449.478019028
gdb_63130,CC1(O)C2COC12C=O,2.32562,1.59522,1.19836,5.3886,71.08,-0.2382,-0.0265,0.2117,1072.1828,0.133026,-458.920044,-458.911241,-458.910296,-458.953192,32.781,-1658.8143939191,-1668.399593894,-1677.881882393,-1543.219078502
gdb_71862,CC12CC3OC(=N)C1C23,3.13088,1.58215,1.29202,3.429,77.33,-0.2471,0.0273,0.2744,1021.6187,0.149438,-401.94572,-401.93849,-401.937546,-401.9771,29.252,-1799.3312292711,-1810.792681156,-1820.868593169,-1676.144937481
gdb_67303,OC12C3NC1C3C21CO1,3.25529,1.60614,1.33381,2.3706,68.81,-0.2355,0.0755,0.3111,960.8155,0.1241,-437.753763,-437.746707,-437.745763,-437.78495,28.394,-1542.543251309,-1552.336156763,-1561.226076766,-1432.350788382
gdb_32245,Cc1ccccc1OC,2.49642,1.55764,0.9708,1.2087,87.38,-0.2109,0.0085,0.2194,1219.2458,0.160302,-385.958696,-385.950172,-385.949228,-385.991762,32.336,-1956.077957399,-1967.616592891,-1978.285500909,-1827.5722718161
gdb_104676,CCC1(OC)C2CC1C2,2.1648,1.66049,1.16872,1.0373,85.66,-0.2479,0.0876,0.3355,1182.1538,0.205575,-388.229881,-388.220681,-388.219737,-388.263785,35.59,-2125.563745736,-2140.23239612,-2153.273288158,-1970.841989151
gdb_77049,CC1N(CC#C)CC1=O,3.40621,0.96864,0.80096,2.2626,79.6,-0.2376,-0.026,0.2116,1410.2648,0.144165,-401.903281,-401.893778,-401.892834,-401.938086,34.358,-1772.70037482,-1782.7354987481,-1792.811410761,-1651.663301355
gdb_68589,CC1(O)C2CC1(O)CC2,2.07292,1.87283,1.5667,1.0627,77.36,-0.2471,0.0716,0.3186,1008.2989,0.182527,-424.222056,-424.213326,-424.212382,-424.25435,35.431,-1984.3202549621,-1997.5061015791,-2009.361001607,-1841.703146987
gdb_39649,C1CN(C1)C1C2CC1O2,4.56451,1.02629,0.98729,2.2529,80.04,-0.2192,0.0789,0.2981,1270.2515,0.171889,-403.043509,-403.035829,-403.034885,-403.076314,29.844,-1860.352086958,-1873.308265281,-1884.570169304,-1724.6890337211
gdb_111726,OCC1C2COC12C#C,2.18372,1.45852,1.06218,1.981,76.46,-0.2352,0.0086,0.2439,1166.5175,0.134237,-421.735665,-421.72694,-421.725996,-421.769347,32.645,-1679.790764771,-1689.425537957,-1698.908453965,-1564.786562832
gdb_7040,CC#CC(=O)CC#N,7.7294,0.83795,0.76312,7.1831,70.17,-0.2807,-0.0697,0.211,1406.3607,0.092533,-361.466416,-361.457396,-361.456452,-361.503101,28.953,-1403.096946311,-1408.9917658571,-1416.103325354,-1319.1086317151
gdb_78913,CN1C2C3C2C2OC3C12,3.47284,1.83762,1.62858,1.8215,72.73,-0.2169,0.0827,0.2996,880.0622,0.150692,-401.901829,-401.895606,-401.894661,-401.932117,26.572,-1771.7892317521,-1783.8825852,-1793.957869704,-1647.917700134
gdb_31231,CCc1cc[nH]c1CO,2.20378,1.32246,0.88878,2.0692,83.56,-0.192,0.0412,0.2332,1345.6168,0.17151,-403.186156,-403.176667,-403.175723,-403.221161,34.869,-1949.864363281,-1961.6853778231,-1972.947281846,-1815.5818298441
gdb_104828,CCC1(COC1=O)NC,1.81052,1.56468,1.30471,3.2414,74.49,-0.2296,0.0095,0.2391,1152.5768,0.170109,-440.301511,-440.291775,-440.290831,-440.33612,35.222,-1885.5748112131,-1897.240203523,-1908.5021075461,-1750.78776054
gdb_17276,CC1OC1CC1CC1,4.76219,1.07227,1.02778,1.7008,75.41,-0.255,0.0965,0.3515,1239.3541,0.176082,-348.975172,-348.966497,-348.965552,-349.00912,31.829,-1869.922226717,-1882.254033585,-1893.515937608,-1737.726160705
gdb_67605,CC12C3CC4C(CC14)C23,2.59627,2.13454,1.63696,0.088,84.59,-0.2446,0.1007,0.3453,933.4474,0.18626,-349.95284,-349.946121,-349.945177,-349.983382,29.211,-2088.736497544,-2103.1855197781,-2115.040419806,-1945.5320411451
gdb_86468,CC1CC(C1)(C#C)C#C,2.27242,1.30217,0.95806,1.0336,88.35,-0.2526,0.0333,0.2859,1294.3889,0.156247,-348.677644,-348.668082,-348.667138,-348.711692,36.556,-1916.391150694,-1927.2790593531,-1937.947967371,-1788.7577026211
gdb_32660,CCc1nccn1CC,1.79653,1.77455,1.00918,3.7312,85.24,-0.2099,0.0357,0.2455,1257.2972,0.183754,-383.32214,-383.312761,-383.311817,-383.356844,34.401,-2022.924608642,-2035.7032019181,-2047.558101946,-1881.7156308631
gdb_25613,c1c(nc[nH]1)COC=O,4.65594,0.88581,0.79058,4.1367,67.82,-0.2356,0.0069,0.2426,1372.2697,0.113846,-453.999801,-453.991754,-453.99081,-454.034378,28.087,-1548.3301393071,-1556.6120030891,-1564.908927087,-1446.6423058571
gdb_128490,Cc1c(c(on1)C)OC,1.97016,1.79642,0.99992,3.1247,75.79,-0.2354,-0.0004,0.235,1200.8662,0.14539,-439.081472,-439.071785,-439.070841,-439.116519,33.644,-1747.8409782761,-1757.760013039,-1767.835925052,-1626.699738317
gdb_82069,CC1C(C2CN12)C(C)=O,2.69075,1.3263,1.01144,3.5476,79.45,-0.2346,-0.0144,0.2203,1231.9928,0.169255,-403.124242,-403.114967,-403.114023,-403.158787,34.145,-1911.012771055,-1922.968072523,-1934.229976546,-1776.4415834781
gdb_4912,CCc1coc(n1)C,6.47743,1.22691,1.05163,0.9482,70.83,-0.2269,0.015,0.2419,1138.0814,0.14212,-363.915417,-363.907234,-363.906289,-363.948596,29.073,-1684.163874992,-1694.1381305471,-1703.621046555,-1571.2335902981
gdb_85003,CC1NC(=O)C(C)=C1C,2.1741,1.60782,0.99313,4.2304,83.59,-0.2356,-0.0124,0.2232,1233.1848,0.169681,-403.223438,-403.213371,-403.212426,-403.258943,36.029,-1973.259153819,-1984.717468159,-1995.978744673,-1839.290374882
gdb_71481,CC12CN3C1C3(C2)C=O,3.78185,1.24552,1.09278,3.6558,77.84,-0.2467,-0.0267,0.22,1138.2373,0.146959,-401.898457,-401.890515,-401.889571,-401.930779,30.629,-1769.673271404,-1780.6879368811,-1790.763848894,-1647.078093092
gdb_14898,N#CC1CCC=CC1,3.02685,1.85752,1.64499,3.9013,72.45,-0.2524,0.0145,0.2669,874.5221,0.144755,-326.763926,-326.756771,-326.755827,-326.795317,27.262,-1725.777761836,-1736.397724152,-1745.881267669,-1611.981514722
gdb_34819,C#CC1C2OC1C21CC1,5.08418,1.08294,1.00089,2.0708,80.61,-0.2406,0.0393,0.2798,1198.7336,0.134125,-384.555206,-384.54738,-384.546436,-384.587298,30.961,-1703.226970903,-1713.426502189,-1722.909418197,-1587.481053326
gdb_130880,C#Cc1nc(on1)C=O,7.33158,0.92303,0.81982,2.8279,69.17,-0.2884,-0.1072,0.1812,1263.9522,0.064439,-451.507611,-451.500179,-451.499235,-451.540025,26.042,-1240.161724425,-1245.275295266,-1251.200235244,-1163.8585125521
gdb_3501,O=CC1C2CC1C2,6.29452,2.16236,2.02358,2.4932,61.88,-0.2466,-0.026,0.2206,676.8724,0.12592,-308.470667,-308.46474,-308.463796,-308.500513,22.437,-1457.874089448,-1467.486899819,-1475.785078835,-1358.973023467
gdb_43639,O=C1CC(C=C1)C1CC1,4.45216,0.94859,0.82348,3.6894,82.94,-0.2346,-0.0424,0.1922,1389.0564,0.160041,-385.914326,-385.906162,-385.905218,-385.947899,31.066,-1928.2353830691,-1939.999921801,-1950.668829819,-1800.0478445491
gdb_7807,CN1CCOC(=O)C1,3.5237,1.79414,1.24838,4.5042,65.54,-0.2333,0.0134,0.2467,959.0679,0.143254,-401.024843,-401.017342,-401.016398,-401.056702,27.784,-1616.153822063,-1626.555411247,-1636.038954764,-1502.139201817
gdb_99942,CCC(C)(O)C#CC=O,3.48776,0.69113,0.67028,3.1638,84.6,-0.2685,-0.0636,0.2049,1749.6781,0.154762,-423.008183,-422.997191,-422.996247,-423.045292,38.104,-1850.455642519,-1860.44495829,-1871.113866308,-1724.230952151
gdb_8520,CC12OC3(C)CC1C23,4.05513,1.96114,1.65707,1.4924,71.7,-0.2225,0.0911,0.3136,857.0134,0.152715,-347.755177,-347.747798,-347.746854,-347.786128,29.309,-1732.216004176,-1743.58395722,-1753.660496742,-1611.510255463
gdb_27105,Cc1c(ocn1)NC=O,3.01101,1.39252,1.01093,3.7964,70.49,-0.2247,-0.0138,0.2108,1121.9706,0.11302,-454.003045,-453.994763,-453.993818,-454.036886,29.184,-1550.365778503,-1558.50017767,-1566.796474159,-1448.216098429
gdb_67080,OC12C3CC1(CC23)C#N,2.6918,1.56481,1.34659,4.1973,73.92,-0.2583,0.0152,0.2736,990.7431,0.125159,-400.707739,-400.70036,-400.699416,-400.739376,29.169,-1650.3386298561,-1659.9294774121,-1668.819397415,-1540.6845696511
gdb_93827,CC1CC(O)C(O)CO1,2.46644,1.36153,1.05509,1.8539,74.26,-0.2533,0.0702,0.3235,1212.002,0.183337,-461.375923,-461.367066,-461.366122,-461.408957,34.955,-1944.1973295021,-1957.3028549671,-1969.1577549951,-1801.788554515
gdb_96239,CC1OCCC=CC1C,2.21299,1.55974,1.1057,0.8531,87.63,-0.2328,0.0222,0.255,1218.162,0.206573,-388.301489,-388.292225,-388.29128,-388.335137,35.97,-2170.4984102081,-2185.126900016,-2198.167164545,-2015.616011319
gdb_119739,OCCC12CCC1CC2,3.21523,0.96772,0.86449,1.2691,85.21,-0.2581,0.078,0.3362,1442.1426,0.206029,-388.261936,-388.252497,-388.251553,-388.297088,35.492,-2145.678546731,-2160.1972224641,-2173.238114502,-1991.739921378
gdb_125509,Cc1cnn(n1)CC#C,3.99035,0.99281,0.90753,0.4057,77.47,-0.2518,-0.0031,0.2488,1316.9321,0.124091,-396.902235,-396.893489,-396.892545,-396.937222,30.739,-1611.511510481,-1620.243925725,-1629.133845728,-1503.59941526
gdb_98045,CCC(=O)C#CCC=O,5.79098,0.5177,0.49316,2.8692,82.08,-0.2619,-0.0565,0.2053,2178.9512,0.13141,-421.827734,-421.817185,-421.816241,-421.866281,34.675,-1737.5648908921,-1746.055087662,-1755.53800367,-1625.613520238
gdb_72088,CC12CC3CC1C2CC3,2.65643,1.65201,1.50597,0.0529,87.79,-0.2453,0.0792,0.3246,1046.2411,0.209922,-351.187155,-351.179486,-351.178542,-351.21876,32.051,-2235.4286489651,-2251.0586431371,-2264.099535175,-2079.520272861
gdb_87648,CC1CC11OC(=O)C1O,2.70146,1.29016,1.11146,3.1784,69.47,-0.2621,-0.0028,0.2593,1154.1771,0.133908,-458.965492,-458.95658,-458.955635,-458.999215,32.475,-1687.3334229511,-1696.850224445,-1706.332512944,-1572.098925209
gdb_66765,OC12C3C4C1C=CC2N34,2.56198,2.32302,1.85349,2.0442,70.93,-0.223,-0.0023,0.2207,809.7478,0.126016,-400.680377,-400.674139,-400.673195,-400.710465,26.628,-1633.1687285981,-1643.4755639231,-1652.365483926,-1522.5426569521
gdb_103244,COC1(C)C2C3OC3C12,2.66838,1.72447,1.29658,2.3912,74.49,-0.219,0.0514,0.2704,1031.6438,0.156482,-422.922569,-422.913974,-422.91303,-422.955432,33.034,-1796.7320869931,-1808.225541837,-1818.894449855,-1667.8429934111
gdb_109106,CC1C(=O)CC=C1CO,3.0372,1.14171,0.86987,3.286,77.87,-0.2377,-0.0145,0.2232,1317.6147,0.157703,-423.05703,-423.047634,-423.046689,-423.091666,34.182,-1881.1075746421,-1892.0983947771,-1902.766675286,-1753.331054517
gdb_116895,CCCC#CC(O)CC,4.29308,0.50344,0.46396,1.9801,93.19,-0.2463,0.0397,0.286,2460.5132,0.2028,-388.27457,-388.262788,-388.261844,-388.314049,40.901,-2153.606495437,-2166.6549175831,-2179.695809621,-2002.3831015271
gdb_66123,OC1(CCC2OC12)C#N,2.65793,1.51546,1.34079,2.3921,67.6,-0.2809,0.003,0.2839,998.5578,0.124379,-437.883972,-437.876079,-437.875135,-437.916256,30.097,-1624.2505706901,-1633.518251111,-1642.408171114,-1514.746485136
gdb_15763,CC#CC(=O)C1CO1,3.10964,1.37921,1.02651,3.1803,68.55,-0.2588,-0.0581,0.2007,1128.0191,0.104443,-382.503023,-382.494416,-382.493472,-382.538312,28.416,-1437.996486855,-1445.039020362,-1452.743575864,-1346.4987720561
gdb_55582,CC(=N)OC(=O)NC=N,4.90281,0.84133,0.72132,5.6592,71.17,-0.2591,-0.0222,0.2368,1514.6543,0.122983,-471.250635,-471.241064,-471.240119,-471.286435,32.718,-1556.783940555,-1564.997405856,-1573.88669835,-1448.869962807
gdb_46795,O=C1CNC2CC(C2)O1,2.86163,1.64219,1.28446,3.9923,71.19,-0.2246,0.0079,0.2325,1004.995,0.150346,-439.090832,-439.083564,-439.08262,-439.122589,29.046,-1753.714462516,-1765.15144155,-1775.227353563,-1630.508717947
gdb_87196,CN1CC1(C)CC(N)=O,3.37904,0.97579,0.85872,2.3806,80.01,-0.2244,0.0319,0.2563,1416.7197,0.180428,-420.416616,-420.406034,-420.40509,-420.453019,38.192,-1945.533296163,-1957.556368603,-1969.411268631,-1805.134432503
gdb_24703,c1cnc2c(n1)CNC2,3.7165,1.601,1.14528,0.8675,76.94,-0.2288,-0.0496,0.1793,1016.1365,0.129216,-396.976418,-396.96985,-396.968906,-397.007485,25.689,-1658.062010628,-1668.161140474,-1677.051060477,-1547.690080127
gdb_132407,c1(nc(nc(n1)F)F)O,2.02685,1.95772,0.99584,2.197,50.68,-0.3106,-0.0483,0.2624,1005.7183,0.055081,-554.073411,-554.067156,-554.066212,-554.104523,22.996,-1116.4640128,-1121.426353972,-1126.758297945,-1045.639582006
gdb_5971,CC(C)(COC)C#C,3.39343,1.21105,1.12182,0.9783,77.9,-0.258,0.0552,0.3132,1183.7285,0.173157,-348.966737,-348.956579,-348.955635,-349.001305,36.549,-1864.6291883021,-1876.030399323,-1887.292930855,-1732.82217787
gdb_90398,OC1CC2C(C#N)C12O,2.21887,1.59417,1.37237,3.0596,68.99,-0.2596,0.0178,0.2774,1006.8407,0.123832,-437.863767,-437.855521,-437.854577,-437.896255,31.531,-1611.5717513451,-1620.6179210891,-1629.507841092,-1502.1956776271
gdb_20714,Cc1cc([nH]n1)C#C,7.31314,1.26911,1.08875,1.3277,75.34,-0.2303,-0.0177,0.2126,1043.1256,0.107622,-341.585341,-341.577807,-341.576863,-341.617231,27.563,-1465.452515641,-1473.168366305,-1480.872921807,-1371.717731257
gdb_34248,C#CC12CC3CCC1C23,4.01509,1.29298,1.16847,1.0547,86.67,-0.2298,0.044,0.2737,1103.7343,0.160863,-348.710185,-348.702736,-348.701792,-348.741727,30.675,-1936.8109210631,-1949.0247562391,-1959.693664257,-1807.6049354361
gdb_86640,CC1CC(C=O)C(=O)N1,2.28016,1.39369,0.96711,4.0359,73.34,-0.2467,-0.0259,0.2208,1229.5495,0.147596,-439.150593,-439.141787,-439.140843,-439.184852,32.045,-1791.2150278651,-1801.6868980571,-1811.7628100701,-1669.579310814
gdb_9483,CC1CCC1(N)C#N,2.858,1.68688,1.5055,4.475,72.19,-0.2556,0.0284,0.284,951.442,0.15404,-343.985744,-343.97726,-343.976315,-344.018271,31.726,-1716.0237619401,-1726.6976900301,-1736.773602043,-1595.9467772451
gdb_36418,C#CCN1CC2OC2C1,3.96876,1.08787,1.01991,1.4212,76.92,-0.2139,0.044,0.2579,1204.5902,0.147447,-401.88128,-401.873131,-401.872186,-401.914346,31.162,-1758.894549311,-1769.7793204251,-1779.854604929,-1636.7662376951
gdb_104887,CCC1(CO)CCOC1,2.28481,1.31253,1.0467,1.709,80.74,-0.2465,0.0688,0.3153,1273.0616,0.206074,-425.429545,-425.419703,-425.418758,-425.464374,36.794,-2114.1788499491,-2128.4440120461,-2141.4842765751,-1959.781515517
gdb_80017,CC1(C)C2C=CC1C2O,2.21122,1.94833,1.31627,1.4127,82.78,-0.2283,0.0145,0.2428,1048.5452,0.18209,-387.049026,-387.040369,-387.039425,-387.081541,35.002,-2012.4182254551,-2025.6505077381,-2037.505407766,-1870.1958206411
gdb_92434,CC1OC2OCC1C2=O,2.69812,1.62892,1.4993,2.8371,67.27,-0.2356,-0.0284,0.2073,960.7968,0.137039,-458.974014,-458.966603,-458.965659,-459.005898,28.693,-1692.6810546491,-1703.1397471521,-1712.6226631601,-1576.292567856
gdb_40070,C1CC11OC2CCC2=C1,4.43112,1.23445,1.10828,1.3352,84.87,-0.2076,0.0076,0.2152,1147.7892,0.159821,-385.846483,-385.839021,-385.838077,-385.878311,30.303,-1885.663289982,-1897.868340032,-1908.53724805,-1756.380748257
gdb_100286,[NH3+]CC(O)(CO)C([O-])=O,2.25209,1.49098,1.09552,5.0572,64.01,-0.2506,0.0093,0.2598,1133.5425,0.147913,-513.391151,-513.382107,-513.381162,-513.424664,34.212,-1668.8156323611,-1679.1369003931,-1689.2121848971,-1546.1997462521
gdb_82721,CC1C2CC3C(N23)C1=O,2.6644,1.86809,1.37012,2.5018,74.57,-0.2427,-0.0216,0.2211,971.6571,0.149191,-401.94014,-401.932817,-401.931873,-401.971751,29.005,-1795.8297290511,-1807.2328225991,-1817.308734612,-1672.7883918401
gdb_57451,CC(C)(C)C1CC2CN12,2.75373,1.25911,1.16035,1.4762,88.03,-0.2258,0.0739,0.2997,1234.4907,0.216742,-368.370401,-368.360822,-368.359878,-368.404068,37.89,-2201.4703719211,-2216.7897491381,-2230.423637181,-2039.8623315701
gdb_92520,CC1OC2COC2C1=O,2.4097,1.76354,1.37385,2.4544,67.64,-0.2404,-0.0441,0.1962,987.8454,0.135629,-458.955642,-458.94769,-458.946746,-458.988665,29.409,-1681.1524593011,-1691.2716694351,-1700.7545854431,-1565.478705259
gdb_86532,OC1CC(C1)C(=O)C=O,3.77917,0.92949,0.84171,1.3388,69.92,-0.251,-0.0962,0.1548,1355.7111,0.13371,-458.963715,-458.954593,-458.953649,-458.998847,32.279,-1686.2183394581,-1695.6033640621,-1705.08628007,-1571.868001897
gdb_90405,CC1CC2C(C)(C)C12O,2.19059,1.47162,1.27401,1.1456,85.86,-0.2347,0.071,0.3057,1180.9369,0.203561,-388.266945,-388.256799,-388.255855,-388.300878,39.12,-2148.8217393121,-2162.8967661821,-2175.93765822,-1994.1181804881
gdb_51983,C(C=O)NC(=N)NC=O,3.79845,0.85643,0.73238,4.9378,70.11,-0.2313,-0.0252,0.2061,1468.1034,0.123099,-471.244123,-471.234709,-471.233765,-471.279768,32.627,-1552.697601947,-1561.009586161,-1569.899506164,-1444.686360304
gdb_94013,CC1COC(C=O)C=C1,2.96988,1.19999,1.07209,2.7736,78.28,-0.2359,-0.0277,0.2081,1208.8615,0.158701,-423.039021,-423.030406,-423.029462,-423.072451,32.305,-1869.8067650611,-1881.2876697251,-1891.9565777431,-1741.273469082
gdb_92174,CC1CC2CC3C2CC13,2.52339,1.78015,1.57641,0.0791,87.56,-0.2592,0.0847,0.3439,1013.9182,0.209675,-351.140924,-351.1336,-351.132656,-351.172026,31.528,-2206.418280386,-2222.2647651631,-2235.305657201,-2050.1942672551
gdb_55240,NC(=O)C1CCC(=O)O1,3.09473,1.28474,1.04326,0.6347,64.34,-0.257,0.0004,0.2574,1126.0755,0.12518,-475.109154,-475.100907,-475.099963,-475.142894,30.28,-1628.8784495651,-1637.9233642911,-1646.813284294,-1520.0319934431
gdb_35550,N#CC1CC2CCC2O1,2.52473,1.58967,1.44465,3.9501,73.89,-0.271,0.0186,0.2897,998.1464,0.14971,-401.957141,-401.949541,-401.948597,-401.989572,29.176,-1806.49800956,-1817.7272831151,-1827.803195128,-1683.971229729
gdb_5481,c1[nH]c(c(n1)O)C=O,3.69219,1.91012,1.25886,2.6066,61.3,-0.2299,-0.0459,0.184,865.9852,0.085859,-414.718711,-414.712177,-414.711233,-414.74954,23.948,-1276.134305359,-1282.699304517,-1289.217868009,-1194.5926483541
gdb_13206,C1CN(C1)C(=O)CO,5.08398,1.24587,1.02649,4.9528,66.57,-0.2465,0.0217,0.2681,1119.7877,0.142183,-401.010644,-401.002265,-401.00132,-401.044717,28.931,-1607.2438217721,-1617.0944580541,-1626.577374062,-1494.618506452
gdb_4604,c1cc(=O)[nH]cc1N,5.6107,1.5363,1.20826,5.0666,69.29,-0.1903,-0.0348,0.1555,930.4354,0.110071,-378.786048,-378.779248,-378.778303,-378.816797,26.289,-1454.722111741,-1462.897926502,-1470.601854495,-1360.015315916
gdb_102343,COC(CN)(C#C)C#N,1.77341,1.52436,1.18999,4.0733,75.4,-0.2509,-0.0125,0.2384,1158.7459,0.13287,-417.952231,-417.941885,-417.940941,-417.987563,36.558,-1654.812769026,-1663.429722614,-1672.912638622,-1540.4837667711
gdb_16036,CC1C2OCC12C#N,3.51027,1.74675,1.41758,3.1427,66.83,-0.2635,0.0084,0.2719,893.8424,0.118915,-362.634196,-362.626891,-362.625947,-362.665688,26.977,-1508.037786417,-1516.785889386,-1525.083440893,-1407.419855812
gdb_115393,COC1COC(C)CO1,3.12957,1.13712,1.02478,0.9072,75.43,-0.2388,0.0887,0.3275,1283.4495,0.182194,-461.359937,-461.350667,-461.349723,-461.393963,34.36,-1934.1659706281,-1947.012334876,-1958.867234904,-1792.379684569
gdb_6783,COCCNC(=O)N,5.30488,0.86758,0.76937,3.8505,66.79,-0.2407,0.0618,0.3025,1460.3443,0.153342,-418.28797,-418.278458,-418.277514,-418.323415,32.954,-1632.321591448,-1642.3491852681,-1652.42572479,-1513.563630671
gdb_61739,CC(CC=O)C(=O)C#N,3.82174,0.81965,0.7215,1.3434,71.45,-0.2691,-0.0971,0.172,1487.6669,0.120498,-437.914686,-437.904744,-437.9038,-437.951309,33.237,-1643.5238821161,-1651.505796596,-1660.395716599,-1536.742558113
gdb_110717,OCC1C2C=CC1C2O,2.56329,1.37681,1.12303,2.2523,75.93,-0.2293,0.0123,0.2416,1142.3748,0.159619,-422.976457,-422.968188,-422.967244,-423.009186,32.513,-1830.5472919851,-1842.2453147631,-1852.914222781,-1701.5741121971
gdb_71317,OC12CC3C1C(C#N)C23,3.45188,1.48065,1.1945,4.9337,73.62,-0.2735,0.03,0.3035,1015.9158,0.124519,-400.686381,-400.679006,-400.678062,-400.718095,28.839,-1636.936292634,-1646.5296502261,-1655.419570229,-1527.330550622
gdb_26581,CC1=C(N)C(=N)OC=N1,2.42287,1.85973,1.06001,1.1056,78.96,-0.1986,-0.0347,0.1639,1080.6732,0.125359,-434.112073,-434.103833,-434.102889,-434.144865,31.123,-1606.51089126,-1615.560198549,-1624.450118552,-1496.965390112
gdb_75325,CC1=CCC2NC1C2=O,2.42956,1.64915,1.38929,3.2778,77.59,-0.2271,-0.0134,0.2137,1024.991,0.149112,-401.951281,-401.943634,-401.942689,-401.983201,30.043,-1802.82080682,-1814.020587452,-1824.095871956,-1679.9733698901
gdb_48438,C1CC(C1)(C=O)C2CC2,2.42589,1.36874,1.12425,2.523,82.64,-0.2492,-0.0241,0.2251,1199.3121,0.181774,-387.073661,-387.064554,-387.06361,-387.108679,33.896,-2027.8769096701,-2040.8268129031,-2052.681712931,-1887.225159883
gdb_35727,N#CC1OCC1C1CN1,2.38021,1.52202,1.08447,5.1493,71.75,-0.2575,-0.0049,0.2526,1116.9417,0.136707,-417.956808,-417.948489,-417.947545,-417.991201,29.843,-1657.6848777191,-1667.57379205,-1677.056708058,-1542.766644513
gdb_86219,CC1CC(C)C(C1)C#C,2.48926,1.1666,0.84879,0.8127,92.16,-0.2532,0.0571,0.3104,1435.4065,0.205131,-351.150855,-351.14093,-351.139986,-351.18597,37.872,-2212.650072265,-2226.8644061331,-2239.905298171,-2058.9442527511
gdb_88375,CC1NC1C(C)(N)C#N,2.10439,1.40679,1.19289,3.8599,79.37,-0.2598,0.0344,0.2942,1182.2608,0.170275,-399.313465,-399.303403,-399.302459,-399.348292,37.162,-1868.876796723,-1880.3376210991,-1891.599525122,-1734.1223765181
gdb_103611,CCC1(C)OC(C)C1=O,2.23709,1.29587,1.10839,1.1331,79.46,-0.2441,-0.0255,0.2186,1260.002,0.179096,-424.244441,-424.234092,-424.233148,-424.279865,37.373,-1998.3670439271,-2010.536953473,-2022.3918535011,-1857.714039122
gdb_96065,CC12CC1C(O)CCC2,2.51319,1.48109,1.15036,1.3787,85.02,-0.2493,0.0718,0.3211,1180.7644,0.207373,-388.299568,-388.290791,-388.289847,-388.332315,35.572,-2169.2929654191,-2184.2270521101,-2197.267944148,-2013.8451809211
gdb_56256,CC(=O)COCC1CN1,3.99298,0.78723,0.73402,1.1072,75.79,-0.2443,-0.0238,0.2206,1576.204,0.168816,-440.260038,-440.250001,-440.249057,-440.296817,35.031,-1859.5501304561,-1871.026642557,-1882.28854658,-1726.124774313
gdb_70652,NC12CC1OCC2C#N,2.43392,1.58673,1.18561,3.4257,71.47,-0.248,0.0281,0.2762,1059.1415,0.137193,-417.995901,-417.987714,-417.98677,-418.028643,31.027,-1682.216087056,-1692.187832575,-1701.670748583,-1566.261836491
gdb_31996,c1c(oc(n1)CO)CO,6.13732,0.82163,0.73651,2.3213,68.15,-0.2419,-0.0057,0.2362,1470.1564,0.123927,-475.041692,-475.032717,-475.031773,-475.076652,31.017,-1586.5454374071,-1595.1335255811,-1604.023445584,-1478.464542265
gdb_112729,CCC1CC(O)C1(C)O,2.39739,1.12957,0.95989,1.1992,81.89,-0.2488,0.0742,0.323,1375.8662,0.203116,-425.423318,-425.41268,-425.411736,-425.458368,40.113,-2110.2713514061,-2124.0370163391,-2137.0779083771,-1956.0126964631
gdb_106278,CCC12CC(C)(O1)C2C,2.6219,1.30686,1.05969,1.5659,86.69,-0.2274,0.0916,0.3189,1283.3822,0.203358,-388.25145,-388.24153,-388.240586,-388.285694,37.937,-2139.098487357,-2153.3153312611,-2166.356223299,-1984.5900838321
gdb_126261,CCc1c(nnn1C)O,1.97615,1.76824,1.00782,3.4249,75.39,-0.2164,0.0045,0.2209,1188.318,0.147671,-435.276959,-435.267696,-435.266752,-435.311543,33.025,-1709.63572032,-1719.82019139,-1729.8961034031,-1587.843753528
gdb_76056,NC1C(C#N)C11CCO1,2.58651,1.33256,1.12451,3.6272,73.63,-0.2305,0.0208,0.2513,1132.0736,0.135899,-417.9748,-417.965983,-417.965039,-418.008692,31.856,-1668.975019647,-1678.551434496,-1688.034350504,-1553.742404432
gdb_44343,O=C1OC2C3C=CC2C13,4.5793,1.45799,1.40532,4.1936,68.47,-0.2416,-0.0324,0.2092,914.7716,0.115193,-420.629205,-420.623295,-420.622351,-420.65932,24.691,-1613.3287765451,-1622.952882078,-1631.249806076,-1509.457211775
gdb_28510,c1c(cnc(c1N)O)O,3.18534,1.36901,0.95833,3.0013,73.67,-0.1905,-0.0073,0.1832,1140.9545,0.114261,-454.011981,-454.004108,-454.003164,-454.043832,31.072,-1555.973198927,-1564.364249275,-1572.6611732731,-1452.574775943
gdb_6802,CCCOCC(C)C,5.93659,0.70119,0.65575,0.7982,83.56,-0.2487,0.0879,0.3366,1834.1954,0.220905,-351.414863,-351.404003,-351.403059,-351.451352,38.13,-2145.1470466081,-2159.661957287,-2173.296472839,-1987.803557421
gdb_55919,CC(=O)CC1CN2CC12,4.2187,0.90963,0.82732,3.6399,78.59,-0.2297,-0.015,0.2147,1434.8396,0.169706,-403.121384,-403.112247,-403.111303,-403.156695,33.266,-1909.219350333,-1921.2612480431,-1932.523152066,-1775.1288346501
gdb_14201,OC12CC3C1CN3C2,3.65732,2.3013,2.10902,1.1294,66.78,-0.2163,0.0678,0.2842,731.0648,0.144454,-363.797131,-363.791006,-363.790061,-363.826881,25.696,-1609.938345418,-1621.2040144951,-1630.686930503,-1494.856332363
gdb_36170,C#CCC12OC3C1OC23,3.80443,1.22267,1.13356,0.3355,69.93,-0.2475,0.0394,0.2869,1083.21,0.109637,-420.46862,-420.461065,-420.460121,-420.501099,28.987,-1512.5602437801,-1521.1520970081,-1529.4490210061,-1410.172110286
gdb_122790,CCCCNC(=N)C=O,6.53069,0.50699,0.47741,3.9262,84.19,-0.2358,-0.0663,0.1695,2280.8267,0.180668,-420.426667,-420.415771,-420.414827,-420.464449,37.485,-1951.840389122,-1963.6664237361,-1975.521323764,-1812.306860373
gdb_128054,CNC(=N)c1c[nH]nn1,4.4276,1.0548,0.85639,3.3211,74.19,-0.2158,-0.0175,0.1983,1295.7018,0.126161,-430.254655,-430.245949,-430.245005,-430.289769,30.374,-1535.107269659,-1543.863530245,-1552.753450248,-1426.658654243
gdb_59960,CC(C)CC(O)C(N)=O,2.87206,0.8295,0.78074,3.8351,79.34,-0.2581,0.0203,0.2785,1599.2642,0.191666,-441.532334,-441.521166,-441.520222,-441.56954,40.198,-2030.0757012061,-2042.619606116,-2055.067502149,-1883.5473296341
gdb_117244,COCC(=O)C1NC1C,3.08173,0.87964,0.80582,3.6795,78.37,-0.2392,-0.022,0.2172,1538.0957,0.168518,-440.259546,-440.249289,-440.248345,-440.296423,35.676,-1859.2413960281,-1870.579856149,-1881.841760172,-1725.8775357671
gdb_121569,COCCC#CCCO,7.29258,0.38546,0.38004,1.3766,86.1,-0.2464,0.0588,0.3052,2845.683,0.179566,-424.184184,-424.172645,-424.171701,-424.224544,38.361,-1960.5552341141,-1971.9784079501,-1983.833307978,-1822.999613733
gdb_92753,CC1CC(=CN1)C(N)=O,3.44409,1.04963,0.89344,4.1608,81.46,-0.1968,-0.0034,0.1935,1333.2391,0.160636,-419.26031,-419.251314,-419.250369,-419.294118,34.052,-1847.7924943231,-1859.033690549,-1869.701971058,-1719.1362065801
gdb_114462,CCC1OC2C3CC3C12,3.13394,1.31051,1.17003,1.6959,81.03,-0.2408,0.0654,0.3062,1164.1284,0.183309,-387.031073,-387.022984,-387.02204,-387.063823,32.067,-2001.152556378,-2014.741263773,-2026.596163801,-1859.077616179
gdb_89913,CN1CC2(CC12)OC=N,5.38249,0.88165,0.83634,3.7008,79.28,-0.2161,0.0188,0.2349,1416.1229,0.158139,-419.145934,-419.13701,-419.136065,-419.180066,32.856,-1776.0205249391,-1787.306901813,-1797.975182322,-1647.567550112
gdb_110314,CCC1C2C(C)CC12C,1.87496,1.4566,0.99763,0.2238,93.6,-0.2368,0.0854,0.3222,1369.5699,0.228135,-352.340786,-352.33056,-352.329616,-352.37555,39.076,-2331.49086423,-2347.2934233771,-2361.520307425,-2164.193827285
gdb_57512,CC(C)(C)CC(=O)C=O,2.69268,0.97887,0.8582,1.0188,79.61,-0.249,-0.0947,0.1542,1447.1455,0.177789,-424.258286,-424.24756,-424.246616,-424.294481,38.741,-2007.0549060321,-2018.9882446851,-2030.8431447131,-1866.8857106661
gdb_60334,CC(O)CNC(=O)C=O,3.11547,0.82574,0.6734,3.1286,71.66,-0.2478,-0.0721,0.1757,1627.1241,0.145139,-476.260546,-476.250409,-476.249465,-476.296889,35.311,-1723.535672179,-1733.171700383,-1743.247612396,-1602.951660212
gdb_88232,CC1OC1C#CC1CC1,3.83029,0.72593,0.66884,2.2616,88.04,-0.2358,0.0263,0.2621,1729.0111,0.157587,-385.831988,-385.822512,-385.821568,-385.868229,34.012,-1876.5675470271,-1887.508793951,-1898.177701969,-1750.054202519
gdb_102148,CCN(CC#N)C(=O)N,2.08112,1.30243,0.89807,2.3901,73.52,-0.255,0.0096,0.2646,1307.52,0.147284,-435.315303,-435.305318,-435.304374,-435.351478,35.049,-1733.696925416,-1743.428334988,-1753.504247001,-1612.903325443
gdb_118268,CCCC(C)OCC#N,1.96718,0.97374,0.73609,3.2232,83.2,-0.2812,0.0127,0.2939,1639.9356,0.191623,-404.363371,-404.352373,-404.351429,-404.400926,38.514,-2060.725750802,-2073.3769597511,-2085.824855784,-1914.6724035431
gdb_116,CC#CC#N,159.56146,2.07623,2.07623,5.1545,47.82,-0.2871,-0.0377,0.2494,553.2094,0.055566,-208.863267,-208.85788,-208.856936,-208.890804,17.054,-873.178145991,-876.908686996,-881.057148995,-824.457719722
gdb_9314,CCCOC(=O)C#N,6.19416,0.88004,0.78179,4.5681,64.42,-0.3146,-0.0674,0.2472,1401.8707,0.117176,-399.837793,-399.82897,-399.828026,-399.872478,29.397,-1499.120883527,-1506.915800325,-1515.2133518321,-1400.250565487
gdb_22413,CC1CC11CC(C1)=NO,4.36178,0.84588,0.79979,0.9826,84.63,-0.2398,0.0071,0.2469,1492.197,0.168902,-403.086187,-403.076885,-403.075941,-403.120577,35.188,-1887.1329160601,-1899.0712747851,-1910.333178808,-1752.4644645881
gdb_102344,COC(CN)(C#N)C#N,1.78472,1.40287,1.33489,4.1391,70.06,-0.2669,-0.0248,0.2421,1126.6311,0.122347,-434.05607,-434.046023,-434.045078,-434.090956,34.738,-1571.368504733,-1579.2839032591,-1588.173195753,-1463.1370074311
gdb_63904,CC1(O)CN2CC2C1=O,2.45852,1.68111,1.36937,2.2666,71.6,-0.2483,-0.0363,0.2119,1007.3293,0.147184,-439.081175,-439.072893,-439.071948,-439.113722,32.163,-1747.654608103,-1758.455293011,-1768.530577515,-1624.944595644
gdb_92198,OC1CC2CC3CC12C3,3.0683,1.5431,1.29719,1.2069,82.6,-0.2469,0.0781,0.325,1051.423,0.185181,-387.042336,-387.03498,-387.034036,-387.073626,31.158,-2008.220190245,-2022.268861737,-2034.123761765,-1865.2290869061
gdb_71149,OC12CC3C(C13)C(=O)C2,2.96673,1.64367,1.31979,2.6112,71.54,-0.2335,-0.0131,0.2205,973.6774,0.136487,-421.825185,-421.817989,-421.817045,-421.856486,29.345,-1735.965370451,-1746.559604898,-1756.042520906,-1619.4670695831
gdb_7370,CC[NH2+]C(C)C([O-])=O,3.20207,1.24758,1.04235,5.1717,68.28,-0.2454,0.0228,0.2681,1198.2434,0.164747,-402.237971,-402.228696,-402.227752,-402.27253,32.881,-1749.5509403011,-1760.6164340071,-1771.285969534,-1623.8596325831
gdb_103384,CC1(CO)C2NC2C1=O,2.61974,1.50367,1.24373,4.1184,72.12,-0.2435,-0.0287,0.2148,1060.8149,0.146717,-439.049237,-439.040582,-439.039638,-439.082193,32.821,-1727.613225661,-1738.179849712,-1748.255761725,-1605.159864383
gdb_34359,N#CC12OCC1C1CC21,2.98065,1.62197,1.32698,4.6204,72.37,-0.272,-0.0086,0.2634,973.6754,0.125317,-400.694836,-400.68781,-400.686865,-400.726186,27.804,-1642.241881229,-1652.054239462,-1660.943531956,-1532.407725941
gdb_13461,COCC1C(C)C1O,3.53293,1.15706,1.05603,1.7685,72.44,-0.2433,0.0706,0.3139,1227.0524,0.174967,-386.107272,-386.097618,-386.096674,-386.142068,34.094,-1816.1403128541,-1827.8571609021,-1839.119692434,-1684.2203508021
gdb_102461,CCC(CC)C(=O)CC,1.88087,1.05454,0.79473,2.3934,89.63,-0.2367,-0.006,0.2307,1632.9311,0.225787,-389.529956,-389.51809,-389.517146,-389.568214,41.734,-2313.5208889971,-2328.2937058751,-2342.520589923,-2148.1603448261
gdb_119731,CCOC12CCC1CC2,3.19355,1.06846,0.94272,0.8518,86.02,-0.2352,0.0838,0.319,1387.3207,0.205219,-388.264662,-388.255217,-388.254272,-388.299994,35.409,-2147.389136265,-2161.904046944,-2174.944311473,-1993.563462532
gdb_113911,NC(=O)CN1CC1CO,3.16474,0.93423,0.79845,4.9209,73.03,-0.229,0.0442,0.2732,1440.2515,0.158357,-456.335863,-456.326028,-456.325083,-456.371621,35.429,-1758.526829037,-1769.240917703,-1779.909198212,-1630.838160172
gdb_91864,OC1CC2NC2(C1)C=O,3.71043,1.18632,1.12522,2.1698,73.01,-0.258,-0.0413,0.2167,1122.0131,0.148971,-439.089397,-439.08164,-439.080696,-439.121498,30.478,-1752.8139871011,-1763.944114234,-1774.020026247,-1629.824105628
gdb_94553,CC1CCC1C1(O)CC1,2.5253,1.34764,1.15111,1.3981,85.52,-0.2342,0.0628,0.2969,1215.9906,0.204593,-388.264734,-388.254978,-388.254034,-388.299058,37.422,-2147.434316913,-2161.7540722931,-2174.794964331,-1992.9761141081
gdb_8774,CC(C=O)C(O)C=O,3.45861,1.34604,1.19533,2.9712,62.61,-0.2621,-0.0432,0.2188,1031.902,0.126516,-420.893603,-420.884568,-420.883624,-420.927882,31.024,-1546.070479398,-1554.620917032,-1563.511464544,-1440.311995065
gdb_81063,[NH3+]C1C2CC1(O2)C([O-])=O,2.53709,1.63062,1.18736,6.73,65.42,-0.2569,0.0008,0.2577,1030.7887,0.124419,-474.972094,-474.96424,-474.963295,-475.004624,30.065,-1542.8720660251,-1552.1635917881,-1561.0528842821,-1433.266324013
gdb_55462,CC(=O)N1CCOCC1,3.17124,1.20012,0.93529,2.7861,77.15,-0.2317,0.0286,0.2603,1266.8317,0.172353,-440.321534,-440.312849,-440.311905,-440.355273,32.598,-1898.13942392,-1910.464328189,-1921.726232212,-1762.8064404171
gdb_3405,CC1C2CC(O)C12,3.7062,2.73646,2.16001,1.4069,63.84,-0.2486,0.0728,0.3214,693.178,0.148813,-309.685651,-309.678728,-309.677784,-309.716021,26.752,-1592.43586439,-1603.200781285,-1612.684952311,-1480.4926513531
gdb_71455,OC12CC3C1C2OC3=N,4.14633,1.40073,1.25672,2.4899,69.16,-0.242,0.0235,0.2655,989.6332,0.125644,-437.861664,-437.854696,-437.853751,-437.892769,28.164,-1610.2520999181,-1620.100226164,-1628.989518658,-1500.008181253
gdb_127699,Cn1nc(nn1)C(=O)N,4.55161,1.11151,0.89844,2.7304,65.95,-0.2588,-0.0405,0.2184,1220.6681,0.101955,-466.207367,-466.199023,-466.198078,-466.24111,28.863,-1369.100391218,-1376.306077065,-1384.009377549,-1272.906399063
gdb_114700,COC1CC2CC2(C)C1,3.46233,1.10405,1.0445,1.1151,86.09,-0.2442,0.0826,0.3268,1302.5977,0.206099,-388.290918,-388.281763,-388.280819,-388.324368,35.639,-2163.865012569,-2178.561900858,-2191.602792896,-2008.858366898
gdb_8862,CCN(C)C(=O)C#C,3.6856,1.42222,1.12754,3.5665,73.65,-0.2426,-0.0232,0.2194,1078.9506,0.139866,-363.855526,-363.846153,-363.845209,-363.889883,32.713,-1646.581733473,-1655.8092533181,-1665.292796835,-1534.390654381
gdb_46790,O=C1CCC2CC(C2)N1,2.77459,1.57243,1.23757,3.7612,78.4,-0.2339,0.0247,0.2586,1063.9569,0.174791,-403.181226,-403.173766,-403.172822,-403.213046,30.406,-1946.770743911,-1959.864974214,-1971.126878237,-1810.4895943091
gdb_111015,OCC1N2CC1(O)CC2,2.5484,1.47658,1.14416,3.7457,74.09,-0.2354,0.0608,0.2961,1125.2803,0.172749,-440.240334,-440.232102,-440.231158,-440.272971,32.666,-1847.1856931201,-1859.7948589661,-1871.056762989,-1711.161194699
gdb_45493,O=C1NC2COC3C2C13,3.09805,1.75475,1.56245,4.3906,67.24,-0.2411,0.0222,0.2634,885.6735,0.127866,-437.910821,-437.904532,-437.903587,-437.941412,25.818,-1641.098559831,-1651.372764688,-1660.262057182,-1530.53210154
gdb_85156,CC1CC(=O)N1C(N)=O,2.09842,1.75086,1.01935,1.5698,70.79,-0.2621,-0.0118,0.2504,1145.6638,0.135783,-455.225654,-455.21661,-455.215666,-455.259725,32.754,-1689.7123095701,-1699.145652367,-1708.6285683751,-1574.3359947941
gdb_123084,CC(=O)CCOCCO,4.84476,0.53758,0.50341,2.0513,77.05,-0.2517,-0.0168,0.2349,2179.5313,0.178903,-461.371987,-461.360837,-461.359892,-461.410648,37.751,-1941.7274540781,-1953.3941014061,-1965.2483739251,-1802.849672234
gdb_49312,C1COCC(=CN1)C=O,3.18422,1.20114,0.90303,6.1441,80.77,-0.2162,-0.0229,0.1933,1254.9229,0.149657,-439.101015,-439.092842,-439.091898,-439.134052,30.668,-1760.1043866631,-1770.973470052,-1781.049382065,-1637.701853614
gdb_56276,C1CN1CCOC(=O)N,3.92788,0.81174,0.70636,3.3195,73.1,-0.2358,0.0577,0.2936,1583.9988,0.158718,-456.353023,-456.343397,-456.342452,-456.389221,34.286,-1769.2948834771,-1780.140121524,-1790.808402033,-1641.882318572
gdb_81312,OC1C2COC(=N)C1O2,2.40242,1.74909,1.6467,2.7244,65.26,-0.2607,-0.0008,0.26,913.1657,0.12599,-475.005244,-474.998036,-474.997092,-475.036839,28.189,-1563.6739893751,-1573.370885952,-1582.2608059551,-1453.481526448
gdb_36458,N#CCC1OCC11CO1,3.72674,1.00165,0.86218,4.9208,69.56,-0.2744,0.0251,0.2995,1297.8425,0.123205,-437.849191,-437.840854,-437.839909,-437.883045,29.834,-1602.4251801611,-1611.414246586,-1620.30353908,-1493.906283737
gdb_50083,O=CC1OC1C1COC1,3.34443,1.02518,0.92572,2.677,69.7,-0.254,-0.0512,0.2029,1277.8845,0.134333,-458.914511,-458.905903,-458.904959,-458.949442,29.836,-1655.3423866221,-1665.0499508521,-1674.5328668601,-1540.865919752
gdb_120984,CCOC1CC2COC12,3.88892,0.94123,0.86742,2.5115,79.56,-0.2396,0.067,0.3066,1437.1729,0.181973,-424.179446,-424.170483,-424.169539,-424.214121,32.916,-1957.5820964721,-1970.621733492,-1982.47663352,-1816.4590874261
gdb_47987,O=CC#CC1C2CN1C2,6.58538,0.69773,0.68814,3.4511,83.64,-0.2465,-0.067,0.1795,1607.8294,0.124128,-400.636272,-400.628235,-400.627291,-400.670445,28.719,-1605.4924441531,-1614.6703907871,-1623.56031079,-1497.4297467721
gdb_83797,CN1C2COC3CC3C12,2.43755,1.78584,1.5532,1.1415,78.17,-0.2128,0.0836,0.2965,980.8211,0.172879,-403.091932,-403.084301,-403.083356,-403.123484,30.981,-1890.737955265,-1903.724881529,-1914.986158043,-1754.288633251
gdb_75832,CC1C(=O)CC2OC12C,2.50914,1.64572,1.1815,3.1369,74.71,-0.2447,-0.0185,0.2262,1089.0264,0.157745,-423.055516,-423.046799,-423.045855,-423.088693,33.146,-1880.1575260161,-1891.5744247621,-1902.24333278,-1751.46547026
gdb_119845,CCOC1=NCC2CN12,4.41008,1.00512,0.87585,0.9525,77.39,-0.2348,0.0354,0.2702,1370.7296,0.160465,-419.199272,-419.190914,-419.18997,-419.232737,31.087,-1809.490599981,-1821.132146949,-1831.801054967,-1680.619076651
gdb_23287,ON=C1CC2NC1C2O,4.10307,1.08598,1.03366,1.8193,72.54,-0.2381,0.0056,0.2437,1171.4871,0.137485,-455.069406,-455.061855,-455.060911,-455.101314,30.171,-1591.665283338,-1602.035497072,-1611.51841308,-1474.931666595
gdb_126856,CCN1N=NC=NC1=N,2.90114,1.5762,1.10735,0.7804,75.59,-0.2483,-0.0906,0.1577,1076.4325,0.125839,-430.22815,-430.220262,-430.219318,-430.261046,28.983,-1518.475143614,-1527.744706562,-1536.634626565,-1408.634713236
gdb_115755,COC1CNC1CC#N,3.4724,0.9316,0.78392,5.4684,77.24,-0.2366,0.0406,0.2772,1454.5617,0.158966,-419.185635,-419.176173,-419.175229,-419.220856,33.383,-1800.933259748,-1811.88203678,-1822.550944798,-1673.1636422221
gdb_106163,COC12C3CC1OC2C3,2.76722,1.54101,1.51493,1.0367,74.6,-0.2391,0.0706,0.3097,1004.6756,0.159679,-422.964224,-422.956548,-422.955604,-422.996288,30.086,-1822.8709743881,-1834.9411100031,-1845.610018021,-1693.480501115
gdb_9844,CCC(C)C1(C)CC1,3.04187,1.28764,1.21723,0.1083,84.9,-0.2614,0.0829,0.3443,1199.1636,0.222096,-314.272063,-314.262151,-314.261207,-314.306211,37.526,-2192.214614171,-2207.3250308911,-2220.959546443,-2033.6581500871
gdb_94628,CC1CCC1NCC#N,3.78174,0.77732,0.69175,4.3026,83.95,-0.239,0.024,0.263,1644.3671,0.182883,-383.26353,-383.253914,-383.25297,-383.298781,35.106,-1986.146306152,-1998.7761797951,-2010.631079823,-1845.2805757961
gdb_48527,O=CC12C3CN=C1OC23,3.28117,1.53905,1.32612,1.1999,68.01,-0.2356,-0.081,0.1546,945.7816,0.098751,-436.545075,-436.537827,-436.536882,-436.577403,26.865,-1411.932273031,-1419.827591269,-1427.530891753,-1315.8267596451
gdb_123986,C1c2c(n[nH]n2)OC=N1,3.87038,1.71299,1.19613,0.9732,63.52,-0.2439,-0.0182,0.2257,925.8996,0.093748,-448.932643,-448.926461,-448.925516,-448.963407,23.579,-1345.65539996,-1353.32983503,-1360.440139509,-1254.585646299
gdb_29827,Cc1cc(cn1C)C=O,3.64107,1.06205,0.83077,6.0756,85.23,-0.217,-0.0209,0.1961,1362.7951,0.147387,-402.009988,-402.000903,-401.999959,-402.044036,32.586,-1839.659977683,-1849.957400373,-1860.033312386,-1718.147879905
gdb_128392,CNC=[NH+]C1=CC=N[N-]1,7.17573,0.7035,0.64439,11.9772,98.99,-0.1775,-0.048,0.1295,1694.1712,0.137278,-414.158621,-414.149779,-414.148835,-414.193071,31.281,-1623.449241697,-1633.0093413121,-1642.49225732,-1508.206586338
gdb_42930,O=C1C2CC2N1CC#C,2.65506,1.42475,1.14371,3.4777,74.36,-0.2418,0.006,0.2478,1091.6064,0.123331,-400.697852,-400.689647,-400.688703,-400.731245,30.538,-1644.1344483731,-1653.2069734951,-1662.096893498,-1535.582293972
gdb_68627,OC12CC(OC1)C2C#C,2.4707,1.65449,1.35826,1.6992,73.9,-0.2416,0.0404,0.282,1000.6596,0.135225,-421.762876,-421.754948,-421.754004,-421.79492,31.451,-1696.8659121701,-1707.000810029,-1716.483726037,-1580.833850489
gdb_59378,CC(O)C1CC(C1)C#N,4.46176,0.80017,0.72218,4.4649,80.33,-0.2772,0.0287,0.3058,1556.7888,0.170299,-403.15676,-403.147194,-403.14625,-403.191546,35.216,-1931.4181087171,-1943.1908050661,-1954.452709089,-1796.998150809
gdb_104318,COC1(C)COC2CC12,2.80449,1.34734,1.26566,1.156,77.38,-0.23,0.0849,0.3149,1129.7908,0.181761,-424.200476,-424.191561,-424.190617,-424.233721,34.43,-1970.778610742,-1983.8483681941,-1995.703268222,-1828.758263826
gdb_117181,CCOC(=O)C(O)CO,3.02097,0.84819,0.70024,3.0987,69.56,-0.2591,-0.0023,0.2568,1620.0448,0.156787,-497.331556,-497.321163,-497.320219,-497.368235,36.206,-1780.0234048501,-1790.3873434941,-1801.0562515121,-1653.0168382681
gdb_101694,CCC(C)CC1(C)CO1,2.48925,0.94251,0.85549,1.6791,89.09,-0.2587,0.0817,0.3404,1559.6306,0.226337,-389.487008,-389.475946,-389.475002,-389.523666,40.783,-2286.5706324651,-2301.8479665791,-2316.074850627,-2120.2060738941
gdb_22533,CCC(=NO)C1(C)CN1,1.81251,1.55282,1.09763,1.5032,81.81,-0.232,0.0053,0.2374,1236.4579,0.180886,-420.343204,-420.33305,-420.332106,-420.378477,37.681,-1899.4666054551,-1911.758251747,-1923.613151775,-1758.358656625
gdb_129759,NC1=C2C(O)CN2N=C1,2.72511,1.56252,1.04268,3.0689,74.09,-0.193,0.0247,0.2178,1105.7693,0.126267,-434.030438,-434.022394,-434.021449,-434.063216,29.952,-1555.284194045,-1564.456493098,-1573.345785592,-1445.729907771
gdb_33118,c1c(nc([nH]1)O)CCO,4.4853,0.79822,0.71023,2.6427,71.0,-0.2027,0.0487,0.2515,1535.6214,0.136901,-455.18429,-455.175421,-455.174477,-455.218573,32.477,-1663.756027294,-1673.2991841661,-1682.782100174,-1548.5127444261
gdb_18388,C1C2CCCC=CC12,2.87651,2.25549,1.47199,0.4164,80.65,-0.2231,0.0278,0.2509,916.9812,0.180502,-311.870465,-311.863403,-311.862459,-311.901516,28.613,-1940.8934946171,-1954.2381010111,-1965.500632543,-1807.1355587041
gdb_33753,C#CC12CC(O1)C21CO1,2.53676,1.64056,1.26737,0.2683,73.07,-0.2531,0.0053,0.2585,1009.0262,0.110269,-420.485718,-420.47814,-420.477196,-420.517657,29.51,-1523.2893926621,-1531.8668131831,-1540.163737181,-1420.562404308
gdb_25151,C#Cc1cc(=O)ocn1,3.87957,1.22799,0.93275,2.7662,74.22,-0.2632,-0.0893,0.1739,1134.6109,0.077392,-435.508698,-435.501489,-435.500545,-435.540633,26.676,-1389.447998052,-1395.590683653,-1402.108619636,-1306.466835401
gdb_23663,c1cnc(nc1F)N,3.94744,1.96634,1.31298,1.4198,59.6,-0.2338,-0.0258,0.208,830.7513,0.085959,-418.881269,-418.875003,-418.874058,-418.911587,23.849,-1269.310144984,-1276.043316554,-1282.561252537,-1187.482971384
gdb_42008,C1CC2NCCOC2=N1,3.17362,1.57131,1.13801,3.0732,76.09,-0.2236,0.031,0.2547,1080.0866,0.1635,-419.217163,-419.209713,-419.208769,-419.249484,29.016,-1820.7173635001,-1832.9286886401,-1843.597596658,-1691.127969874
gdb_6214,CC1CC(C)(O)C=C1,3.70435,1.45324,1.37078,1.3589,76.61,-0.243,0.022,0.265,1029.7938,0.176079,-349.02428,-349.015665,-349.014721,-349.056944,33.249,-1900.737938689,-1913.1073960971,-1924.369927629,-1767.736151121
gdb_58274,CC(C)C(C)NC(N)=O,2.53878,0.93568,0.88077,3.3733,82.8,-0.2429,0.0582,0.3011,1505.1756,0.204277,-421.663073,-421.651785,-421.650841,-421.699744,41.309,-2099.8446618621,-2113.2018184361,-2126.2427104741,-1946.2430088421
gdb_78933,CC12C3C4C(O)C1C4N23,2.7256,1.90811,1.49258,0.5148,73.07,-0.2318,0.0618,0.2936,933.0159,0.148587,-401.86654,-401.859326,-401.858381,-401.897813,29.306,-1749.6450666511,-1761.1165586801,-1771.191843184,-1626.391631398
gdb_114217,OCC1OC2(CC2)C1O,2.67161,1.2614,1.02684,2.8506,71.9,-0.2333,0.0524,0.2857,1214.6406,0.157746,-460.115937,-460.106817,-460.105873,-460.15007,34.189,-1781.3963945421,-1792.559779652,-1803.22868767,-1653.0482137181
gdb_65069,CC1(CC1)C1(CO1)C=O,2.07496,1.67441,1.25075,2.23,75.69,-0.2539,-0.0375,0.2164,1094.0786,0.156646,-423.003366,-422.994267,-422.993323,-423.037114,34.048,-1847.4329316661,-1858.6101219741,-1869.279029992,-1719.099183549
gdb_2687,CCCCC#CC,10.57506,0.79378,0.75556,0.1289,77.09,-0.2394,0.0648,0.3042,1545.7379,0.16945,-273.774103,-273.764541,-273.763597,-273.810299,31.904,-1784.273523307,-1795.1601769481,-1805.830339984,-1662.871239604
gdb_35323,N#CC1NC2(CC2)C=C1,3.55833,1.16758,1.0548,4.947,79.33,-0.2341,-0.0054,0.2287,1169.3986,0.137228,-380.863329,-380.855464,-380.85452,-380.896203,30.281,-1735.701816671,-1745.876247597,-1755.359163605,-1620.086420966
gdb_69137,CC12CC1C(=O)C1OC21,2.66303,1.65712,1.32496,3.4081,71.87,-0.2393,-0.0354,0.2039,1003.9887,0.135902,-421.81737,-421.809857,-421.808913,-421.849094,29.635,-1731.0613876161,-1741.4567017101,-1750.9396177181,-1614.828523055
gdb_115360,CC1OCC(CO)C=C1,2.88336,1.08784,1.00132,1.7987,80.92,-0.2459,0.0086,0.2545,1309.0228,0.182913,-424.229757,-424.22063,-424.219686,-424.263714,34.678,-1989.1527017711,-2002.0894273151,-2013.944327343,-1847.579141263
gdb_105814,CN1C2C3OC3C12CO,2.61292,1.46123,1.25375,1.424,71.52,-0.22,0.0418,0.2618,1073.1153,0.145605,-438.966858,-438.958268,-438.957323,-439.000225,32.39,-1675.91966175,-1686.527073886,-1696.60235839,-1553.724206671
gdb_86780,CC1C(O)CN1CC#C,3.60339,0.94595,0.81361,1.0851,81.56,-0.2136,0.0463,0.2599,1426.8305,0.168334,-403.079368,-403.069444,-403.0685,-403.114292,36.621,-1882.853932189,-1894.401980316,-1905.663884339,-1748.520570523
gdb_7429,CN(C)C(=[NH2+])C([O-])=O,3.31377,1.70707,1.14299,8.7929,64.41,-0.2235,-0.0305,0.1931,1007.9659,0.129275,-417.091698,-417.082822,-417.081878,-417.125473,31.156,-1509.501764914,-1518.1513489701,-1527.041896482,-1403.066825879
gdb_30799,Cc1cc(c([nH]1)CO)O,2.26515,1.31583,0.87031,2.3424,77.87,-0.1827,0.0353,0.218,1324.1153,0.1469,-439.118923,-439.109122,-439.108177,-439.154131,35.127,-1771.3418178351,-1781.1893165721,-1791.2646010761,-1650.3016068251
gdb_86105,CC1OC(N)=NC1C=O,3.20094,1.24048,0.97505,3.0762,69.63,-0.227,-0.0262,0.2008,1188.9121,0.135415,-455.180492,-455.171565,-455.17062,-455.215296,32.286,-1661.372748112,-1670.879509462,-1680.361797961,-1546.456397433
gdb_111406,CCC1C(CO)C2CN12,1.98776,1.46496,0.97559,2.5588,81.45,-0.2265,0.0691,0.2956,1295.088,0.19412,-404.29587,-404.286345,-404.2854,-404.330345,35.68,-2018.368265793,-2031.9437954991,-2044.391064023,-1870.3821908141
gdb_10776,CC1C(O)C(O)C1=O,2.82423,2.06346,1.46008,1.6674,60.86,-0.2531,-0.0323,0.2208,882.6342,0.128678,-420.877629,-420.869297,-420.868353,-420.910231,30.317,-1536.0466506321,-1545.038227093,-1553.928774605,-1429.235833706
gdb_9109,CN=COC(=O)C#N,7.14202,0.93501,0.83101,4.0215,63.11,-0.2905,-0.0905,0.1999,1284.733,0.081584,-414.680172,-414.671981,-414.671037,-414.713653,26.921,-1251.9507360081,-1257.475952753,-1263.994516245,-1172.073232871
gdb_30202,CC1CC2=COC(=N)N12,2.67415,1.75067,1.17927,3.7783,75.93,-0.1887,0.0257,0.2144,1042.4938,0.137018,-417.997473,-417.989694,-417.98875,-418.029956,29.831,-1683.2025312041,-1693.4303003951,-1702.913216403,-1567.0857558081
gdb_113232,OCC1CC1(O)C1CC1,2.84823,1.10878,0.98103,2.9183,78.99,-0.2487,0.0587,0.3074,1310.4362,0.181513,-424.189972,-424.180426,-424.179482,-424.224504,36.362,-1964.1872562061,-1976.861055479,-1988.715955507,-1822.9745133731
gdb_98518,COC(=O)C1(CN1)C=O,2.87019,1.23872,0.93438,3.6385,67.3,-0.2561,-0.0408,0.2153,1228.1522,0.12226,-475.030914,-475.021592,-475.020648,-475.066006,31.788,-1579.7821454051,-1588.152487956,-1597.042407959,-1471.7840814511
gdb_68970,CC12CC=CC1(O2)C#C,2.63984,1.64686,1.20249,1.9062,80.26,-0.2438,-0.0098,0.234,1056.99,0.133859,-384.652632,-384.644338,-384.643394,-384.685008,32.408,-1764.362662737,-1774.2685198111,-1783.751435819,-1648.7949577161
gdb_56700,CC(C#C)C1(CO1)C#N,2.7853,1.30179,1.03053,3.4888,74.89,-0.2816,-0.0007,0.2809,1158.6088,0.121321,-400.701089,-400.691853,-400.690909,-400.735207,33.511,-1646.1656950061,-1654.5912583491,-1663.481178352,-1538.0684846301
gdb_9413,CC(CO)OCCO,3.30219,1.0584,0.99677,2.3461,68.18,-0.2606,0.0638,0.3244,1278.9346,0.175094,-423.261386,-423.251513,-423.250569,-423.296961,34.869,-1776.1723821171,-1787.751178185,-1799.013709717,-1644.485225904
gdb_61025,OC(C=O)C1CN2CC12,3.68762,1.03862,0.90207,1.7242,72.34,-0.2411,-0.043,0.1981,1280.8035,0.146915,-439.035665,-439.027252,-439.026308,-439.069412,31.259,-1719.0966735131,-1729.815154742,-1739.891066755,-1597.139671854
gdb_43942,O=C1CC23OC(C=C2)C13,3.40937,1.59636,1.49375,0.8718,70.12,-0.2435,-0.0495,0.1941,901.1302,0.111679,-420.500505,-420.493917,-420.492973,-420.531311,27.048,-1532.568368245,-1541.767022676,-1550.063946674,-1429.130412194
gdb_132223,c1c(=O)nc(oc1F)O,2.09278,1.86887,0.98725,3.0525,55.43,-0.2617,-0.0382,0.2235,1039.9161,0.065875,-533.843571,-533.836807,-533.835863,-533.875173,25.056,-1229.6722839811,-1235.204403325,-1241.129343303,-1152.742818126
gdb_97969,CCC#CCCC(C)C,5.15825,0.45704,0.43427,0.1247,100.31,-0.2382,0.0604,0.2986,2652.6007,0.226357,-352.350134,-352.338173,-352.337229,-352.389543,42.024,-2337.3568183621,-2352.0706493941,-2366.297533442,-2172.9745607221
gdb_83432,OC1C2CCC12C1CN1,2.89033,1.2749,1.12235,1.82,79.35,-0.2319,0.0697,0.3016,1174.582,0.171814,-403.082154,-403.073675,-403.072731,-403.115565,32.719,-1884.6021722631,-1897.056970895,-1908.318874918,-1749.31938948
gdb_70687,CC12CC1CNCC2=O,2.2256,1.82583,1.21367,2.8222,78.79,-0.2126,-0.0105,0.2021,1082.1865,0.172679,-403.159877,-403.151516,-403.150572,-403.19256,32.675,-1933.37405427,-1945.9028989641,-1957.164802987,-1797.6344449351
gdb_81689,CC1CC2CC(O1)C2O,2.63778,1.51808,1.44496,1.729,76.91,-0.2425,0.0738,0.3164,1047.0563,0.184367,-424.216811,-424.208738,-424.207793,-424.24901,32.722,-1981.0289702571,-1994.6270902871,-2006.481362806,-1838.3522489271
gdb_79748,CC1C2N3CC3CC12C,2.3247,1.71306,1.33304,1.6176,85.0,-0.2199,0.0824,0.3023,1091.1176,0.195481,-367.172964,-367.164562,-367.163618,-367.205227,33.934,-2077.919497402,-2092.200347224,-2104.648243257,-1928.801396187
gdb_99479,CCC(C#C)C(=O)CC,2.47963,1.02879,0.76965,1.9886,85.22,-0.2417,-0.0155,0.2262,1547.8372,0.178269,-387.087081,-387.075997,-387.075053,-387.124468,39.17,-2036.2980804501,-2048.0073983901,-2059.862298418,-1897.1328994841
gdb_129753,C#Cc1c(c(no1)O)N,3.46994,1.30279,0.94812,3.0276,73.29,-0.2121,-0.0316,0.1805,1133.3319,0.08844,-452.70283,-452.694645,-452.6937,-452.735345,30.704,-1362.320783982,-1368.738946034,-1375.849250513,-1272.709988746
gdb_88652,OC1CC1C1CC(=O)C1,4.25596,0.85587,0.77164,4.2484,76.87,-0.2348,-0.0132,0.2216,1463.5083,0.157541,-423.012837,-423.003929,-423.002985,-423.047337,33.419,-1853.3760694051,-1864.6731139321,-1875.34202195,-1725.5142080561
gdb_87210,CC1CC1(O)CC1CO1,4.03637,0.869,0.82599,2.7168,79.51,-0.2451,0.0678,0.3129,1485.8469,0.18024,-424.189267,-424.179506,-424.178562,-424.224199,36.307,-1963.744862361,-1976.283747199,-1988.138647227,-1822.783123128
gdb_101815,CC(O)COC(C)CO,2.53872,0.8665,0.79332,2.3503,78.82,-0.261,0.0579,0.3189,1596.9252,0.202874,-462.555112,-462.543845,-462.5429,-462.59243,40.538,-2056.2974197891,-2069.667754052,-2082.708018581,-1903.205931586
gdb_9436,CC1(CCC1=O)C#C,2.67642,1.75607,1.72642,2.5077,71.38,-0.2374,-0.0274,0.2099,894.1166,0.127688,-346.581645,-346.573217,-346.572273,-346.614656,30.821,-1623.665732302,-1632.5983229171,-1641.488870429,-1517.6236139011
gdb_131888,c1coc(c1N)N(=O)=O,2.80595,1.71032,1.06312,6.0381,69.31,-0.2311,-0.0697,0.1614,1020.7215,0.08982,-489.829281,-489.821948,-489.821004,-489.861169,27.487,-1304.994071778,-1311.946243989,-1319.057175977,-1214.733804727
gdb_116543,CCN=C(N1CC1)OC,2.258,1.23522,0.92225,2.2937,83.58,-0.23,0.0384,0.2684,1374.6144,0.181073,-420.378857,-420.368565,-420.367621,-420.415249,36.07,-1921.839183832,-1934.044233882,-1945.89913391,-1781.433417573
gdb_29693,Cc1c(n(c(n1)C)C)O,2.36867,1.59787,0.97161,2.6342,80.33,-0.1829,0.0498,0.2327,1227.7319,0.157636,-419.258475,-419.248071,-419.247127,-419.294461,35.843,-1846.641015308,-1856.998678862,-1867.66758688,-1719.351442167
gdb_57369,CC(C)(O)C1(CN1)C#N,2.09989,1.59785,1.22953,5.0462,75.45,-0.2668,0.0223,0.2891,1105.4321,0.157137,-419.199179,-419.189341,-419.188397,-419.233221,36.763,-1809.4322416441,-1820.145075292,-1830.81398331,-1680.9227910071
gdb_66067,OC1(CNC1C#N)C=O,2.39769,1.39383,1.08911,5.5653,67.18,-0.2631,-0.0665,0.1965,1109.7943,0.111353,-453.929279,-453.920726,-453.919781,-453.963008,30.752,-1504.0769496091,-1512.0412938371,-1520.337590326,-1401.856988527
gdb_58056,CC(O)C(C#N)C1CN1,2.22937,1.33548,0.92457,3.4837,75.66,-0.2532,0.0222,0.2754,1284.585,0.158353,-419.190456,-419.18074,-419.179796,-419.225329,35.232,-1803.958480637,-1814.747870383,-1825.416778401,-1675.9704899791
gdb_89771,CN1CC2(CC2)C1C#N,1.97498,1.68883,1.02534,4.3302,81.33,-0.2358,0.0124,0.2482,1200.9151,0.158874,-382.04177,-382.032946,-382.032001,-382.075315,32.923,-1847.332530226,-1858.682285509,-1869.350566018,-1718.767231288
gdb_95061,OC1COC2CC(=O)C12,2.12654,2.10641,1.27573,2.2527,67.1,-0.2513,-0.0423,0.209,982.8554,0.136113,-458.967012,-458.959341,-458.958397,-458.999329,29.676,-1688.2872366311,-1698.582776794,-1708.065692802,-1572.170461235
gdb_1572,CCCC(C)OC,4.31202,1.36327,1.10639,1.0487,71.86,-0.2476,0.0865,0.3341,1146.0763,0.192496,-312.12312,-312.113577,-312.112633,-312.157458,33.356,-1866.266359283,-1878.9414135741,-1890.79756862,-1730.0711784141
gdb_54097,CC(=O)C1(O)C2CC1O2,2.9748,1.51952,1.18719,1.2747,68.62,-0.2473,-0.0299,0.2174,1050.3795,0.133581,-458.904806,-458.896561,-458.895617,-458.938019,31.492,-1649.2524117771,-1659.187761774,-1668.670677782,-1533.697884445
gdb_98523,CCC(=O)C12CC(C1)C2,3.61518,1.04781,0.94498,2.6151,83.76,-0.2358,-0.0139,0.2219,1345.0701,0.18206,-387.065551,-387.056515,-387.055571,-387.101177,33.487,-2022.7878116801,-2035.782268052,-2047.63716808,-1882.517587365
gdb_3025,C#CC#CC1CN1,15.14071,1.04619,1.04002,1.1151,74.59,-0.235,-0.0246,0.2103,1073.5113,0.089455,-286.154755,-286.147821,-286.146877,-286.185722,24.778,-1248.0507675731,-1254.3660181491,-1260.88520915,-1169.857498592
gdb_54215,NC(=O)C1(O)CC=CC1,3.01266,1.31835,1.19186,2.9394,72.75,-0.239,0.0162,0.2552,1098.3215,0.147427,-439.134202,-439.125352,-439.124407,-439.168263,33.698,-1780.929527846,-1791.3737876421,-1801.449072146,-1659.169564013
gdb_76962,CC1C(N1C=[NH2+])C([O-])=O,1.91491,1.66811,0.94027,5.5606,72.88,-0.2508,-0.019,0.2318,1219.9115,0.134997,-455.161124,-455.152321,-455.151376,-455.195089,31.841,-1649.2191538,-1658.803726266,-1668.286014765,-1533.77632307
gdb_670,C1C2OC=NC12,7.07853,5.03226,3.55918,1.5227,45.26,-0.2458,0.015,0.2608,400.9456,0.086946,-285.279992,-285.275658,-285.274714,-285.307405,16.529,-1093.810310391,-1100.867276605,-1106.79409911,-1022.257969157
gdb_112680,COC1CC(C)C(=N)O1,2.4311,1.35537,1.14078,2.7298,76.49,-0.2609,0.0286,0.2895,1190.8524,0.171221,-440.31302,-440.303887,-440.302943,-440.347119,33.689,-1892.7968122941,-1904.840592531,-1916.102496554,-1757.6897320311
gdb_121996,OCCCC(O)CC=O,5.4765,0.50045,0.47853,4.0676,76.96,-0.2439,-0.0209,0.223,2229.2223,0.178789,-461.363128,-461.351904,-461.35096,-461.401118,38.452,-1936.1683518471,-1947.788563509,-1959.643463537,-1796.8695114641
gdb_42007,C1CC2COCOC2=N1,3.28731,1.54852,1.13522,3.5522,72.42,-0.2442,0.0265,0.2707,1063.3724,0.15133,-439.102396,-439.095178,-439.094234,-439.134538,27.734,-1760.9709765921,-1772.439331076,-1782.515243089,-1638.006822988
gdb_93195,CC1COC(=O)C(=O)N1,2.89935,1.41271,0.99193,7.0055,66.98,-0.2583,-0.0492,0.2091,1150.1854,0.124873,-475.08686,-475.078629,-475.077685,-475.12,30.286,-1614.8887639191,-1623.943718789,-1632.833638792,-1505.6658023971
gdb_19725,C1OC2CC1C1NC21,3.93841,2.33819,2.16691,1.5099,65.83,-0.2346,0.0793,0.3139,711.0528,0.146649,-363.835483,-363.829957,-363.829013,-363.864719,23.769,-1634.0045705861,-1645.646117554,-1655.129661071,-1518.600017905
gdb_65383,CC1(OC1C1CN1)C=O,4.3201,0.9702,0.89573,2.0584,73.95,-0.2552,-0.0415,0.2137,1311.7437,0.145776,-439.047425,-439.038373,-439.037429,-439.081519,32.723,-1726.476179353,-1736.793682331,-1746.869594344,-1604.7369233171
gdb_42677,O=C1C2N3CC2(C#C)C13,2.62045,1.72847,1.19995,3.2672,73.23,-0.2601,-0.0242,0.2359,994.1005,0.099835,-399.421013,-399.413892,-399.412948,-399.452661,27.702,-1470.758104236,-1478.733743626,-1486.437671619,-1374.481908402
gdb_90435,CC1CC2C(O)C(O)C12,2.50107,1.50052,1.27394,2.1483,77.72,-0.2427,0.0499,0.2926,1103.3884,0.182876,-424.193736,-424.18495,-424.184006,-424.226921,34.537,-1966.5492000821,-1979.6999061951,-1991.5548062231,-1824.4912026261
gdb_101195,CCC(O)C1C2CCN12,3.27343,1.00575,0.94303,1.5605,81.75,-0.2307,0.0717,0.3025,1381.6486,0.193966,-404.298261,-404.288737,-404.287793,-404.332855,35.696,-2019.8686398121,-2033.4447970271,-2045.89269306,-1871.957238404
gdb_35513,C#CC1OC2CCC1O2,3.20121,1.48429,1.37975,1.6706,72.1,-0.2514,0.0285,0.2799,986.1777,0.137414,-421.798186,-421.790991,-421.790047,-421.829822,28.705,-1719.0232549601,-1729.6181169161,-1739.101032924,-1602.735169607
gdb_122333,C1C=C(CO1)CCCO,4.92579,0.62129,0.58957,2.9377,82.45,-0.2249,0.0233,0.2482,1898.5541,0.181861,-424.223206,-424.213309,-424.212365,-424.259533,34.679,-1985.0418903121,-1997.495433926,-2009.350333954,-1844.955526134
gdb_48658,O=CC12CCC1(O2)C#C,2.08393,1.80732,1.1373,3.7523,75.61,-0.2536,-0.0528,0.2008,1067.9793,0.109475,-420.558384,-420.550069,-420.549125,-420.591484,30.706,-1568.8879616561,-1577.002908044,-1585.299832042,-1466.889511251
gdb_96874,CN=C1OC(C)OC1C,2.24262,1.4314,0.94234,1.4401,79.01,-0.2495,0.0284,0.2778,1301.6093,0.169143,-440.314123,-440.304272,-440.303328,-440.349495,34.965,-1893.488954721,-1905.082183496,-1916.344087519,-1759.180693415
gdb_1416,CC(OC=N)C#N,4.21935,1.83705,1.3474,3.401,56.98,-0.2856,-0.0024,0.2832,856.4029,0.100392,-340.64124,-340.633541,-340.632597,-340.673819,25.702,-1267.701839417,-1274.424343334,-1281.53653034,-1183.270503467
gdb_111337,COC1C2CN2C11CC1,2.50913,1.52921,1.14866,1.7251,79.84,-0.2371,0.0713,0.3085,1145.0332,0.170315,-403.072746,-403.064169,-403.063225,-403.10602,32.703,-1878.698567591,-1891.0918703411,-1902.353774364,-1743.329816075
gdb_33479,C#CC1(CC2OC12)C#C,2.21189,1.74239,1.18337,1.6772,76.96,-0.2523,0.0229,0.2752,1046.5783,0.109381,-383.369066,-383.360782,-383.359838,-383.401727,31.763,-1586.765065557,-1594.900092233,-1603.197016231,-1484.7471623731
gdb_80148,CC1C2C=CCOC12C,2.1082,1.77138,1.39363,1.0614,84.1,-0.2287,0.015,0.2437,1077.8498,0.182281,-387.087834,-387.078976,-387.078032,-387.120834,34.31,-2036.7705947271,-2049.8767477011,-2061.731647729,-1894.8525317781
gdb_90178,OC1CC23CC2(CC3)C1,3.3562,1.41151,1.32721,1.5775,81.38,-0.2189,0.0714,0.2903,1062.4315,0.184733,-387.063538,-387.055853,-387.054909,-387.095079,32.022,-2021.524636063,-2035.3668570941,-2047.221757122,-1878.691037483
gdb_81630,OC1C2CC1C2NC=O,4.40051,0.93143,0.84669,2.535,74.59,-0.2509,0.0257,0.2767,1349.7577,0.14807,-439.049441,-439.041046,-439.040102,-439.084399,31.475,-1727.7412374971,-1738.4710138881,-1748.546925901,-1606.5441492371
gdb_79973,CC1C2C=CC(C=O)N12,2.53852,1.73618,1.35084,2.8974,76.91,-0.221,-0.0276,0.1934,999.0766,0.14712,-401.929157,-401.921152,-401.920208,-401.961485,30.757,-1788.9377977041,-1799.9129301141,-1809.988842127,-1666.3463844461
gdb_98071,CCC(=O)C(=N)N(C)C,3.20081,0.99772,0.81056,2.7996,82.88,-0.2272,-0.0418,0.1854,1492.1476,0.180074,-420.424755,-420.413768,-420.412824,-420.461746,38.177,-1950.640591914,-1962.409523209,-1974.264423237,-1810.610703546
gdb_7035,C(C=O)C(=O)CC=O,7.08725,0.82461,0.76668,0.6112,61.05,-0.2547,-0.0469,0.2079,1372.1393,0.102336,-419.705362,-419.696383,-419.695439,-419.742415,28.778,-1428.290177643,-1435.0986502931,-1442.8032057951,-1337.643365048
gdb_14971,C1CN=C(OC1)CO,4.38174,1.5103,1.17666,4.0515,65.92,-0.2536,0.0215,0.2751,1009.2899,0.14384,-401.016873,-401.009333,-401.008389,-401.048889,27.902,-1611.152575333,-1621.5296916661,-1631.013235183,-1497.236474
gdb_129230,N=C1NN=NC(C=O)=N1,3.2689,1.37771,0.96922,2.1019,66.7,-0.2685,-0.1287,0.1397,1093.8128,0.078151,-464.957511,-464.950191,-464.949247,-464.990146,25.776,-1212.656122428,-1218.727272003,-1225.245207986,-1129.137812073
gdb_118430,CCCC([NH2+]C)C([O-])=O,2.06733,0.98829,0.75039,5.2019,79.14,-0.2436,0.0245,0.2681,1607.8595,0.193264,-441.522766,-441.512102,-441.511158,-441.559526,37.75,-2024.0716950941,-2036.9318645401,-2049.379760573,-1877.263454508
gdb_124782,CC(O)C1=NC(N)=NO1,4.23029,0.99651,0.9383,1.1971,67.2,-0.2416,-0.0122,0.2294,1276.0883,0.124242,-471.211011,-471.202208,-471.201263,-471.245127,32.088,-1531.919523939,-1540.614916152,-1549.504208646,-1422.9488210351
gdb_89646,OC1CC2(NC12)C1CN1,4.31641,1.02972,0.95757,1.7234,75.95,-0.2315,0.0697,0.3012,1260.6738,0.160708,-419.127723,-419.1196,-419.118656,-419.160782,31.575,-1764.59295854,-1776.381970123,-1787.050878141,-1635.466666556
gdb_7975,CC1CC(C)=CC1C,3.23054,1.57499,1.19799,0.2404,84.36,-0.2247,0.0338,0.2585,1112.4994,0.200129,-313.100464,-313.091553,-313.090609,-313.133311,34.125,-2084.877317194,-2098.838764935,-2111.287288477,-1938.875425673
gdb_132778,c1cc(c(c(c1)O)F)N,2.29775,1.84307,1.02373,2.0859,72.7,-0.2044,0.015,0.2194,1076.3209,0.113479,-461.977327,-461.969623,-461.968679,-462.009047,30.548,-1586.271843483,-1594.7695703611,-1603.066494359,-1483.18654749
gdb_91660,CC1OC2CC1C21CC1,2.5724,1.69548,1.35052,1.5306,82.49,-0.2318,0.0957,0.3276,1054.0013,0.183591,-387.054242,-387.046395,-387.045451,-387.086057,32.143,-2015.691312399,-2029.431876972,-2041.286777,-1873.029651285
gdb_71892,CC12C3CC1CC2(O)C3,2.29399,1.79954,1.59112,0.9622,81.75,-0.2372,0.0798,0.317,1000.2117,0.182564,-387.06092,-387.052583,-387.051639,-387.093083,33.516,-2019.8818175011,-2033.3149026641,-2045.169802692,-1877.4385295191
gdb_79253,CC12CC3C(C1O)N3C2,2.38619,2.00523,1.53484,1.3814,76.09,-0.2347,0.0627,0.2974,954.8517,0.173297,-403.145779,-403.13821,-403.137266,-403.17714,31.238,-1924.5274323881,-1937.5532642101,-1948.815168233,-1787.9582561551
gdb_79565,CC12CC1C1C(O)C21O,2.3248,1.71593,1.2891,0.7113,75.4,-0.2022,0.0706,0.2728,1053.8479,0.15717,-422.942863,-422.934003,-422.933058,-422.975562,34.822,-1809.4667546391,-1820.7939195981,-1831.4622001071,-1680.4747495811
gdb_60529,CC(C)(O)C(O)C1CN1,2.68683,1.13815,1.04578,2.1138,77.85,-0.2402,0.0475,0.2876,1285.9795,0.191733,-441.454429,-441.443912,-441.442968,-441.4894,39.683,-1981.1896125611,-1994.14202583,-2006.589921863,-1833.258758374
gdb_97817,CCC#CC1OC2CC12,5.06241,0.70298,0.67165,1.7086,85.62,-0.2313,0.0288,0.2601,1745.9634,0.158059,-385.818061,-385.80896,-385.808016,-385.853575,33.036,-1867.828229184,-1879.0047919831,-1889.673700001,-1740.858685633
gdb_123516,c1cnnn2c1cnc2,4.18979,1.74676,1.2328,2.7526,74.97,-0.2293,-0.0826,0.1467,906.3343,0.09303,-411.797278,-411.791484,-411.79054,-411.827384,23.014,-1397.388496938,-1405.3070330091,-1412.417964997,-1306.161866027
gdb_110751,COC1C2CC(=O)C12O,2.36952,1.3905,1.26545,2.0683,70.44,-0.2392,-0.011,0.2282,1095.3456,0.133759,-458.934698,-458.925834,-458.92489,-458.968585,32.349,-1668.0099108051,-1677.5568327311,-1687.0397487391,-1552.878324539
gdb_42116,C1CCC=CCC=CC1,2.02772,1.68972,1.04986,0.3045,92.28,-0.2273,0.012,0.2393,1223.868,0.208756,-351.160992,-351.152555,-351.151611,-351.193461,34.322,-2219.0111309981,-2234.1591982581,-2247.200090296,-2063.6449226701
gdb_79247,CC1C2N3CC1(O)C23C,2.459,1.63225,1.37248,2.0187,78.61,-0.2222,0.0629,0.2851,1061.2471,0.169392,-403.090166,-403.081052,-403.080108,-403.12358,34.5,-1889.629774371,-1901.6861047881,-1912.948008811,-1754.348874115
gdb_49231,O=CC1=CCC2CC1C2,3.27363,1.34247,1.12231,3.5225,83.36,-0.2472,-0.0529,0.1943,1122.2007,0.161554,-385.908348,-385.901043,-385.900099,-385.940072,29.316,-1924.484134267,-1936.7877032301,-1947.456611248,-1795.1363316061
gdb_123129,[NH3+]CCOCCC([O-])=O,3.15517,0.7799,0.69111,17.5154,80.57,-0.1531,-0.0241,0.129,1633.2573,0.169386,-477.349951,-477.339645,-477.338701,-477.387409,35.75,-1779.2954944101,-1790.6025790811,-1801.8644831041,-1646.0401932061
gdb_4276,NC1=NC(=N)C=CO1,3.97374,2.02386,1.34174,4.7878,64.89,-0.2248,-0.0157,0.2091,845.3079,0.098156,-394.821934,-394.815333,-394.814388,-394.852574,25.263,-1328.636728371,-1336.04823717,-1343.159169158,-1240.238908032
gdb_91047,CC1OC2C3OC3C12C,2.13653,1.93814,1.5631,2.8196,74.11,-0.2441,0.0557,0.2999,982.2478,0.157752,-422.958931,-422.9508,-422.949856,-422.991025,31.934,-1819.5495692511,-1831.3341882711,-1842.003096289,-1690.177921248
gdb_18993,C1OC2C3CC(C3)C12,4.17688,2.18853,2.03183,1.7917,69.88,-0.2431,0.0872,0.3303,748.6607,0.15776,-347.770054,-347.764404,-347.76346,-347.799459,24.188,-1741.5514555691,-1754.004371674,-1764.080911196,-1619.875577942
gdb_42122,C1CCC#CCOCC1,2.23111,1.60525,1.03229,1.4082,84.82,-0.2444,0.0253,0.2697,1198.1598,0.184597,-387.054256,-387.045677,-387.044733,-387.087065,33.361,-2015.7000975251,-2028.98132551,-2040.836225538,-1873.662180357
gdb_58190,CC(O)C(O)C(C)(C)O,2.25396,1.25094,1.00335,1.9025,77.74,-0.2459,0.0594,0.3052,1317.9471,0.201784,-462.568145,-462.556903,-462.555959,-462.603704,42.566,-2064.4757445861,-2077.861766574,-2090.902658612,-1910.280468052
gdb_131447,c1cn2c(noc2n1)O,3.60567,1.78071,1.19202,4.2623,61.09,-0.2344,-0.0118,0.2227,916.1078,0.080137,-468.801191,-468.795006,-468.794062,-468.831719,24.054,-1275.439025387,-1282.223025186,-1288.740961169,-1190.958743735
gdb_130358,NC=[NH+]C1=C([O-])ON=N1,3.70219,1.0668,0.82839,11.2244,79.53,-0.188,-0.063,0.125,1271.7442,0.089307,-486.031,-486.022901,-486.021956,-486.064097,28.959,-1270.69944991,-1277.170322718,-1284.280627197,-1180.837651074
gdb_60828,OC(C=O)C(O)C1CN1,3.69417,0.90003,0.86796,2.5469,69.14,-0.2502,-0.0456,0.2046,1371.9931,0.145894,-476.191356,-476.182013,-476.181069,-476.226229,33.741,-1680.1183244691,-1690.252594819,-1700.328506832,-1558.611874272
gdb_54426,CC12CCC1(N2)C(N)=O,2.51291,1.47007,1.179,3.0147,76.69,-0.2374,0.0192,0.2566,1121.4094,0.159466,-419.217174,-419.208225,-419.207281,-419.250637,34.105,-1820.7242660991,-1831.9949552481,-1842.6638632661,-1691.851487751
gdb_72250,CC12CC3OCC1C23O,2.45612,1.70044,1.46833,1.2486,74.58,-0.225,0.0725,0.2974,1001.5786,0.159605,-422.996708,-422.988736,-422.987792,-423.028602,31.722,-1843.2549767441,-1855.1393696951,-1865.8082777131,-1713.757826941
gdb_21664,NC1=NNC=NC1=N,3.47047,2.47712,1.44592,3.0886,66.02,-0.2062,-0.0184,0.1878,790.5929,0.099059,-390.982635,-390.975939,-390.974995,-391.01329,25.53,-1268.602942341,-1275.954210276,-1283.065769773,-1179.854344471
gdb_44886,O=C1NC2CC1C21CO1,2.9926,1.60963,1.39091,4.5313,68.79,-0.241,0.0155,0.2565,955.4731,0.125814,-437.864724,-437.857865,-437.856921,-437.895847,27.59,-1612.1722774581,-1622.0888021851,-1630.978722188,-1501.9396539551
gdb_6455,CC1CC(O)(C1)C=O,4.57645,1.2664,1.18548,2.5153,69.23,-0.264,-0.0341,0.2299,1070.6101,0.151987,-384.947771,-384.939453,-384.938509,-384.980372,31.239,-1716.394619759,-1727.1727143431,-1737.249253865,-1596.468237224
gdb_50499,O=CC1COC(C1)C#C,3.60352,0.97526,0.91089,1.8191,74.9,-0.2555,-0.0276,0.2279,1295.9158,0.134732,-421.799926,-421.791222,-421.790278,-421.834481,31.387,-1720.1151206201,-1729.7630714951,-1739.245987503,-1605.658734038
gdb_120925,CC12CN1CC2CCO,3.3216,0.86157,0.79033,1.6762,82.18,-0.2274,0.0765,0.3039,1538.5139,0.193459,-404.301838,-404.292103,-404.291159,-404.336757,36.116,-2022.113239505,-2035.5569923211,-2048.004888354,-1874.405778522
gdb_6102,CC(O)COC(N)=O,4.67266,0.99054,0.88675,2.3941,61.38,-0.2682,0.0542,0.3224,1287.761,0.14037,-438.180702,-438.17124,-438.170296,-438.216111,33.168,-1577.2808945311,-1586.451311057,-1595.934854574,-1465.237907563
gdb_75005,CC1=CC2CCC=C2C1,4.02917,1.17397,0.97213,0.5076,91.72,-0.2213,0.0271,0.2484,1276.9233,0.184487,-349.986468,-349.978467,-349.977523,-350.01871,31.992,-2109.838370196,-2123.4829258921,-2135.33782592,-1967.7006790971
gdb_107046,CC1CCC2(CO)CC12,3.68137,1.03959,0.92815,1.403,85.65,-0.2575,0.0769,0.3344,1363.3571,0.206523,-388.295628,-388.286336,-388.285392,-388.329374,36.093,-2166.8205799591,-2181.4314995151,-2194.472391553,-2011.999676952
gdb_2597,OCC1(CN1)C#N,3.07354,2.82058,1.7439,3.905,54.65,-0.2799,0.0127,0.2926,717.485,0.101807,-340.609236,-340.602142,-340.601198,-340.64059,24.98,-1247.6190413811,-1254.7211882431,-1261.833375249,-1162.419006906
gdb_29028,CC1=CC=NC=NC1=N,2.65161,1.71243,1.16541,2.4762,82.07,-0.2437,-0.0798,0.1639,1046.2029,0.12583,-396.950562,-396.942763,-396.941819,-396.982928,29.154,-1641.837137924,-1651.1638041911,-1660.053724194,-1532.2803416141
gdb_76044,OC1C(C#N)C1(O)C=O,2.72998,1.22147,1.06617,4.0898,66.0,-0.2786,-0.0668,0.2118,1125.3919,0.098262,-473.818034,-473.809289,-473.808345,-473.851639,31.445,-1446.5406493991,-1453.495959155,-1461.199887148,-1350.980441334
gdb_98410,CCC(=O)C1(C)CN1C,2.5287,1.19038,0.97512,1.6749,84.42,-0.2246,-0.0212,0.2034,1347.0871,0.191229,-404.345682,-404.33523,-404.334285,-404.381059,38.429,-2049.6257441011,-2062.6195729641,-2075.066841488,-1902.20568224
gdb_88125,CC1NC11CCNC1=O,2.55688,1.49499,1.11045,3.4989,76.81,-0.2444,0.0239,0.2682,1143.2052,0.161413,-419.240612,-419.232126,-419.231182,-419.273727,32.033,-1835.431822041,-1846.993047857,-1857.661955875,-1706.3406705611
gdb_7095,CCNC(=O)CC#C,3.01051,1.29611,0.96523,3.153,71.73,-0.244,0.0319,0.2758,1211.6206,0.140075,-363.869336,-363.859972,-363.859027,-363.904995,32.672,-1655.247632763,-1664.4808001891,-1673.963716197,-1543.873570389
gdb_48344,N=C1CC(O1)(C=O)C=O,2.45605,1.41748,1.05786,1.4258,65.15,-0.2661,-0.0728,0.1934,1106.3065,0.097584,-473.82505,-473.816505,-473.815561,-473.859207,29.646,-1450.943252543,-1458.024064099,-1465.727992092,-1355.729429446
gdb_68984,OC12CC1(CC#C)CC2,3.30219,1.07496,0.95332,1.4226,81.6,-0.2433,0.0565,0.2998,1283.648,0.157273,-385.825237,-385.816111,-385.815167,-385.85923,34.855,-1872.3312337681,-1883.492108842,-1894.16101686,-1744.4072490281
gdb_95197,OC1CCN2CC2C1=O,2.16066,1.86128,1.37865,1.7789,72.32,-0.2316,-0.0303,0.2014,998.6285,0.14899,-439.075086,-439.067187,-439.066243,-439.107381,30.69,-1743.833705802,-1754.874726657,-1764.95063867,-1620.965561075
gdb_114543,OCC1OC2CC(C2)O1,3.33376,1.34441,1.30781,0.7403,71.2,-0.2361,0.076,0.3121,1061.5124,0.159689,-460.129297,-460.121128,-460.120184,-460.162576,30.989,-1789.7799147821,-1801.540060951,-1812.208968969,-1660.895841272
gdb_133751,CCC(C)CC(F)(F)F,3.14559,0.80325,0.75058,2.1389,68.27,-0.322,0.0777,0.3997,1566.6724,0.165829,-534.678987,-534.668852,-534.667908,-534.715168,36.486,-1844.3506074581,-1855.7656236771,-1867.0275277001,-1710.863755433
gdb_113986,COC1CC1OCC#N,3.28213,0.94177,0.86143,4.0564,73.22,-0.2485,0.0085,0.257,1389.1324,0.145336,-439.045139,-439.035569,-439.034625,-439.080711,33.494,-1725.0416937791,-1735.0341470951,-1745.110059108,-1604.229896045
gdb_32671,CCn1cncnc1=O,2.96789,1.53415,1.09672,4.3601,72.48,-0.2646,-0.0633,0.2013,1082.6523,0.126604,-434.137031,-434.12926,-434.128316,-434.169754,28.451,-1622.172260882,-1631.515869892,-1640.405789895,-1512.583461613
gdb_40608,C1CN1C1C2C3CN3C12,3.86843,1.21078,1.15018,2.4579,80.33,-0.2166,0.0666,0.2832,1139.0206,0.160033,-381.93182,-381.924358,-381.923413,-381.964034,29.755,-1778.3379156761,-1790.542338217,-1801.210618726,-1648.9374022591
gdb_71231,CC12CC3C(CC13)CO2,2.68903,1.82194,1.67411,1.224,81.19,-0.2347,0.0871,0.3218,954.9319,0.184858,-387.071193,-387.064042,-387.063097,-387.102043,30.645,-2026.3282174581,-2040.5055282951,-2052.359800814,-1883.0610101591
gdb_88082,CC1OC11CCC2NC12,3.38302,1.24826,1.1428,1.1374,78.88,-0.2356,0.073,0.3086,1165.6436,0.17197,-403.123487,-403.115358,-403.114413,-403.156002,32.007,-1910.5390017601,-1923.2134285421,-1934.474705056,-1774.693970913
gdb_3636,C#Cc1c[nH]nc1,9.55607,1.92129,1.59967,2.2269,60.69,-0.2281,-0.0002,0.228,706.3058,0.08027,-302.288055,-302.282301,-302.281357,-302.31742,21.484,-1183.093545929,-1189.2600768721,-1195.186271868,-1110.2723814971
gdb_22866,CC1C(=N)OCC1=NO,3.05777,1.2595,0.92735,2.4584,73.32,-0.2607,-0.0146,0.2461,1218.9099,0.135434,-455.126273,-455.117496,-455.116552,-455.160258,32.135,-1627.3498376411,-1636.950725341,-1646.433641349,-1511.919557091
gdb_2000,CC(O)CC1CO1,5.94632,1.41037,1.30468,1.4179,60.9,-0.2585,0.0711,0.3296,959.9123,0.146603,-346.832253,-346.82418,-346.823235,-346.864816,28.804,-1547.754086045,-1557.796740081,-1567.280283598,-1436.930976573
gdb_123106,CCOCCOC(=O)C,3.6242,0.62792,0.57401,2.5775,77.72,-0.2579,0.0201,0.2779,2001.3582,0.178899,-461.396701,-461.385522,-461.384578,-461.435768,37.303,-1957.2357115041,-1968.8841610711,-1980.739061099,-1818.612698314
gdb_32865,CCOc1nc(co1)O,6.41913,0.83814,0.7483,2.2849,68.3,-0.2031,0.0318,0.2348,1477.2314,0.123746,-475.052141,-475.043515,-475.042571,-475.086135,31.025,-1593.1022789481,-1601.9093677631,-1610.7992877661,-1484.4152101121
gdb_60328,CC(C)CNC(=O)C=O,3.21949,0.7845,0.74645,2.3604,78.05,-0.2503,-0.0753,0.175,1619.9014,0.168708,-440.333319,-440.322875,-440.32193,-440.37011,36.634,-1905.5346174851,-1916.7557334231,-1928.0170099371,-1772.11679145
gdb_62412,CC1(C#N)C2NC2C1=O,2.38523,1.55768,1.36587,5.0048,70.37,-0.2612,-0.0483,0.2129,1001.7619,0.1117,-416.785754,-416.777556,-416.776612,-416.818493,30.15,-1550.689573147,-1558.877310579,-1567.174234577,-1448.104401827
gdb_112015,COC1C=CC2NC12C,2.52233,1.50833,1.13111,2.0259,80.72,-0.2253,0.0061,0.2314,1159.8082,0.170424,-403.114528,-403.105654,-403.10471,-403.148002,33.56,-1904.9171486291,-1917.124081206,-1928.385985229,-1769.6738989131
gdb_131013,c1cn(nc1C=O)C=O,3.50868,1.14137,0.86122,6.4197,71.33,-0.2641,-0.0856,0.1784,1225.8518,0.089318,-452.781674,-452.774194,-452.77325,-452.814299,26.38,-1411.7961035781,-1418.6566594751,-1425.767591463,-1322.2543343321
gdb_79781,OC1C2C3OC4C1C2C34,2.96997,2.09478,1.84227,2.7438,68.77,-0.2447,0.0423,0.287,813.8297,0.138868,-421.747014,-421.741219,-421.740275,-421.776811,25.557,-1686.912364412,-1698.385738968,-1707.868654976,-1569.470290008
gdb_132040,c1nc(=O)c(c(o1)O)F,2.43944,1.90439,1.06948,6.5011,56.88,-0.2507,-0.0521,0.1986,976.2019,0.064893,-533.816894,-533.809698,-533.808753,-533.848815,26.094,-1212.9322263881,-1218.193261844,-1224.117574313,-1136.202935904
gdb_32942,C[NH2+]CC1=CC=C([O-])O1,2.09714,0.96258,0.83399,3.157,81.38,-0.2268,-0.0721,0.1548,1525.1148,0.144168,-439.113026,-439.102159,-439.101215,-439.153294,35.707,-1767.6413972621,-1776.8199714051,-1786.8958834181,-1649.7763817921
gdb_21602,c1c(c(no1)C=O)N,3.76369,2.02246,1.3174,2.7945,59.5,-0.2268,-0.0716,0.1552,835.1396,0.084613,-414.655978,-414.64931,-414.648366,-414.686734,24.693,-1236.768783262,-1243.249696214,-1249.768259706,-1155.1813181
gdb_92620,CC1CC2CCCC2C1,3.49773,1.1143,0.93926,0.2014,91.96,-0.2898,0.0751,0.3649,1372.5688,0.232708,-352.399339,-352.39081,-352.389866,-352.432558,34.494,-2368.233398707,-2385.1008406271,-2399.327724675,-2199.966860357
gdb_50993,C#CCC1(CC1)OC=O,2.03175,1.31882,0.92017,4.0175,74.77,-0.2707,0.0004,0.2711,1282.302,0.1326,-421.795351,-421.786073,-421.785129,-421.830034,33.631,-1717.244266945,-1726.532027654,-1736.014943662,-1602.868201515
gdb_35868,N#CC1COCC11CN1,2.12353,1.76684,1.17581,3.1444,71.98,-0.2638,0.0208,0.2847,1063.7886,0.137661,-417.989879,-417.981948,-417.981003,-418.023227,29.483,-1678.437227858,-1688.569615681,-1698.05190418,-1562.863247747
gdb_51381,N=COC1C2CC(=O)C12,2.86935,1.23578,1.03885,3.9173,71.59,-0.2505,-0.0209,0.2296,1167.1524,0.123412,-437.863462,-437.855355,-437.85441,-437.897258,29.499,-1611.3803611001,-1620.513754595,-1629.403047089,-1502.8250691541
gdb_132537,Cc1cnc(c(n1)C)F,3.07248,1.38548,0.96628,1.6048,75.71,-0.2523,-0.0476,0.2048,1172.5921,0.123451,-442.104238,-442.095872,-442.094928,-442.137682,30.195,-1653.638699687,-1662.609568351,-1671.499488354,-1544.897665077
gdb_103933,COC1(C)CC2(C)CC12,3.11312,1.16711,1.07292,1.1506,86.43,-0.2375,0.0868,0.3244,1283.5475,0.203677,-388.264101,-388.254287,-388.253342,-388.298028,37.842,-2147.037103716,-2161.3204635741,-2174.360728103,-1992.329779838
gdb_32382,CNc1c[nH]c(n1)C#C,6.2927,0.8894,0.78645,2.8892,86.52,-0.1835,-0.0101,0.1733,1412.6257,0.124731,-396.93106,-396.922351,-396.921407,-396.964404,32.288,-1629.599457406,-1638.355090483,-1647.245010486,-1520.656364898
gdb_116719,COC=NC1CNC1=O,3.51533,0.9105,0.76832,1.0189,73.88,-0.2301,0.0142,0.2443,1470.4771,0.134913,-455.15151,-455.142033,-455.141089,-455.187501,32.121,-1643.186282274,-1652.347913674,-1661.830829682,-1529.0147847781
gdb_99114,CC1(CC1)OC(=O)NC,3.7402,0.9365,0.89835,2.2047,77.02,-0.2482,0.0649,0.3131,1419.3764,0.168819,-440.319313,-440.309089,-440.308145,-440.355158,36.466,-1896.7457264311,-1908.104894349,-1919.366798372,-1762.734276882
gdb_75371,NC1=NCC2OCC1O2,2.82527,1.79082,1.434,2.4752,68.91,-0.2282,0.0214,0.2496,939.0229,0.139441,-455.157912,-455.150867,-455.149923,-455.18917,28.214,-1647.203594892,-1657.89132818,-1667.374244188,-1530.062097299
gdb_31504,CCc1cc(c([nH]1)C)C,3.02674,1.0362,0.82668,1.6797,92.84,-0.1817,0.0504,0.2321,1498.4868,0.193411,-367.273576,-367.26305,-367.262106,-367.310066,37.685,-2141.0544329101,-2154.0024536161,-2166.450349649,-1994.5888122381
gdb_49770,C1CC12CC=CN2C=O,2.41656,1.6689,1.07935,3.8994,80.89,-0.2066,-0.0024,0.2042,1114.8015,0.148408,-401.967605,-401.959685,-401.958741,-402.00041,30.46,-1813.064263736,-1824.092734411,-1834.168646424,-1690.772172271
gdb_4027,CC(=NO)C(=O)NC,3.78741,1.3202,0.99105,3.2795,67.1,-0.247,-0.0365,0.2105,1147.9676,0.128485,-417.057766,-417.048335,-417.04739,-417.092636,32.091,-1488.2091295261,-1496.510446087,-1505.40036609,-1382.461312846
gdb_45667,O=C1NC=C2CC3C2N13,3.27929,1.87208,1.46852,3.1149,71.69,-0.2203,-0.0311,0.1892,874.3426,0.114868,-416.743607,-416.737277,-416.736333,-416.774182,25.822,-1524.241951324,-1533.6018755681,-1541.898799566,-1420.298850528
gdb_24425,c1c[nH]c2c1CCCN2,3.37061,1.53613,1.09846,1.6011,82.12,-0.1722,0.0552,0.2274,1097.511,0.164281,-382.116805,-382.109514,-382.10857,-382.148203,29.892,-1894.417668041,-1906.7293946211,-1917.398302639,-1764.5051072801
gdb_60260,CC(C)CC1CCC=C1,3.63985,0.78048,0.7647,0.1032,95.25,-0.2335,0.0292,0.2627,1685.1639,0.229082,-352.380847,-352.370772,-352.369828,-352.416653,37.965,-2356.6295022791,-2372.5268152851,-2386.753699333,-2189.9863297121
gdb_100252,CC#CC(CO)(CO)O,2.28663,0.98539,0.85955,1.8161,76.54,-0.2418,0.0327,0.2745,1460.1291,0.155783,-460.125716,-460.114685,-460.113741,-460.162935,38.782,-1787.5328050531,-1797.497020464,-1808.1659284821,-1661.121117003
gdb_63082,CC1(O)C2OC=NC12C,2.38619,1.78454,1.38247,2.065,71.53,-0.2334,0.0133,0.2468,1000.57,0.146226,-439.081072,-439.072377,-439.071433,-439.113745,33.217,-1747.5899746761,-1758.1314983671,-1768.20741038,-1624.959028351
gdb_107282,CCC12NC1C1COC21,3.27269,1.33594,1.16517,2.9449,78.51,-0.2232,0.0628,0.286,1141.9972,0.17149,-403.07158,-403.063495,-403.062551,-403.104292,31.56,-1877.966892097,-1890.668929275,-1901.930833298,-1742.245480523
gdb_19489,N#CC1C2C=CCN12,3.54953,2.08337,1.90716,3.0337,66.1,-0.2432,-0.0127,0.2306,749.4466,0.108973,-341.572882,-341.566559,-341.565615,-341.603295,24.187,-1457.63438101,-1466.110145073,-1473.814700575,-1362.972765833
gdb_68565,CC12CC(C=C1)N2C=O,2.66445,1.61117,1.24632,4.3123,77.87,-0.2313,-0.0091,0.2222,1045.9368,0.147466,-401.925255,-401.917393,-401.916449,-401.957488,30.766,-1786.4892575861,-1797.5541237831,-1807.630035796,-1663.8382309731
gdb_21255,COc1cc(no1)N,7.2655,1.31399,1.12218,1.9634,61.57,-0.2183,0.027,0.2453,1012.3321,0.107572,-415.845957,-415.838399,-415.837455,-415.877922,27.315,-1355.639695659,-1363.339231089,-1371.043786591,-1261.4399271061
gdb_22499,C[NH2+]CCC(C=O)=N[O-],3.23665,0.86984,0.7141,7.5115,80.58,-0.2225,-0.0681,0.1544,1573.0006,0.158024,-456.283565,-456.273752,-456.272808,-456.318953,34.441,-1725.7093633551,-1736.4372572191,-1747.1061652371,-1597.7885161601
gdb_62121,OC(CCC=O)C1CN1,4.95011,0.62469,0.59831,2.288,76.87,-0.248,-0.0248,0.2232,1835.881,0.169237,-440.260675,-440.250742,-440.249798,-440.296959,35.155,-1859.9498536891,-1871.4916267261,-1882.753530749,-1726.2138805911
gdb_131493,OC1CC1C1=NON=C1,3.95287,1.15035,0.99427,5.4766,67.43,-0.2718,-0.0348,0.237,1154.0503,0.112802,-453.882883,-453.875355,-453.874411,-453.91553,28.049,-1474.963042045,-1483.570582998,-1491.867506996,-1372.0641162251
gdb_36891,C(C1CO1)C1C2CCC12,3.57069,1.05161,0.97812,1.5677,82.02,-0.248,0.0927,0.3407,1301.5286,0.183339,-387.033541,-387.025235,-387.024291,-387.067142,31.984,-2002.7012485901,-2016.153786532,-2028.00868656,-1861.16031855
gdb_105052,CCC1(CN1)C1(C)CN1,2.54171,1.21851,1.12075,3.1245,84.89,-0.2353,0.0681,0.3035,1268.4699,0.20535,-384.420874,-384.410927,-384.409983,-384.456205,37.741,-2084.5384623341,-2098.7377359861,-2111.778628024,-1930.351970926
gdb_82478,CC12CC3C(O)C(C1)C23,3.2135,1.44152,1.34244,1.7134,81.09,-0.2524,0.0638,0.3162,1061.2448,0.183432,-387.056723,-387.048711,-387.047767,-387.088623,32.695,-2017.248162228,-2030.8851878161,-2042.740087844,-1874.639839379
gdb_122128,CCC(CC)CCOC,2.07432,0.73137,0.57837,0.9864,94.09,-0.2493,0.0886,0.3378,2070.9755,0.249561,-390.692184,-390.679933,-390.678989,-390.731054,42.935,-2414.9777991351,-2431.2861305361,-2446.699006594,-2236.6303287
gdb_107665,CCC12CCOCC1N2,3.18057,1.21073,1.02804,0.7349,81.58,-0.2402,0.0726,0.3128,1256.8899,0.196078,-404.334088,-404.325421,-404.324477,-404.367302,33.762,-2042.3504047551,-2056.4643371831,-2068.912233216,-1893.5730409271
gdb_11473,COC1CC(C)CO1,4.44951,1.29264,1.17551,0.7352,71.33,-0.2579,0.0849,0.3427,1115.3011,0.177351,-386.150807,-386.142255,-386.141311,-386.184267,31.227,-1843.458917169,-1855.8672801351,-1867.129811667,-1710.700603093
gdb_72816,CC12CCN1C(=O)NC2,2.65016,1.68837,1.29109,4.4153,74.91,-0.2336,0.0517,0.2853,1034.2216,0.161325,-419.24344,-419.235277,-419.234333,-419.276412,31.217,-1837.2064174931,-1848.9703287161,-1859.639236734,-1708.025532226
gdb_118092,CCCC(O)C1(C)CC1,2.86096,0.823,0.78994,1.4199,89.24,-0.2574,0.0707,0.3281,1666.4796,0.226691,-389.487965,-389.476803,-389.475859,-389.524398,41.328,-2287.171158578,-2302.3857417921,-2316.61262584,-2120.6654104821
gdb_57430,CC(C)(C)C1NC1C#N,2.53459,1.22453,1.05826,4.5928,83.17,-0.2748,0.0148,0.2896,1250.4446,0.181085,-383.265857,-383.255851,-383.254907,-383.300669,37.453,-1987.606519595,-1999.9916647281,-2011.846564756,-1846.4653127881
gdb_97114,CC(=O)N1CCC1=NC,2.69282,1.25875,0.87652,3.4607,82.89,-0.2384,-0.0104,0.228,1325.5073,0.157816,-419.241735,-419.231903,-419.230959,-419.277214,34.204,-1836.136514648,-1846.85311335,-1857.522021368,-1708.528794444
gdb_91550,OC1CC2NC12C1CC1,3.01495,1.29959,1.09004,2.7054,78.97,-0.2279,0.0703,0.2982,1179.3237,0.171834,-403.087871,-403.079542,-403.078598,-403.121515,32.569,-1888.189641216,-1900.7385661981,-1912.000470221,-1753.05306803
gdb_18979,C1C2C3OCCN2C13,4.27375,2.30639,1.87375,0.3428,67.76,-0.213,0.0916,0.3046,747.8758,0.145201,-363.787662,-363.78189,-363.780946,-363.817182,24.162,-1603.9964626971,-1615.483642451,-1624.967185968,-1488.770122572
gdb_102226,CC(=O)NC(=NC)NC,3.0192,0.99398,0.7656,0.7741,82.14,-0.2145,-0.0015,0.213,1518.9461,0.169515,-436.507785,-436.49682,-436.495876,-436.545631,37.277,-1854.13849284,-1865.03204908,-1876.293953103,-1721.022498634
gdb_88542,CC1CC1C12CC1CO2,3.26677,1.18913,1.10812,1.4748,83.05,-0.2264,0.0808,0.3072,1216.2495,0.182336,-387.035826,-387.027213,-387.026269,-387.069331,33.382,-2004.1351066551,-2017.3949993341,-2029.249899362,-1862.533935751
gdb_49471,O=CC1C2CC(C#N)C12,2.19649,1.54713,1.07242,5.7916,73.73,-0.2509,-0.0316,0.2192,1115.0112,0.124431,-400.736281,-400.728324,-400.72738,-400.769309,29.302,-1668.2489917341,-1677.4771390881,-1686.367059091,-1559.4677965481
gdb_95699,CC1CNC(=O)CCO1,3.11251,1.21245,0.93509,3.1463,76.29,-0.2371,0.0292,0.2663,1267.4847,0.172182,-440.327772,-440.318995,-440.318051,-440.361281,33.397,-1902.053825062,-1914.320998503,-1925.582902526,-1766.576514489
gdb_2691,CN=COCCO,9.32709,1.0204,0.96464,2.6277,62.32,-0.2554,0.0191,0.2745,1201.8264,0.13495,-362.899954,-362.891472,-362.890528,-362.933845,28.43,-1441.63290151,-1450.529724112,-1459.420899133,-1338.020497957
gdb_58899,CC(O)C12CC1OCC2,3.12618,1.23845,1.04928,2.5269,77.46,-0.2258,0.0678,0.2936,1215.0821,0.182453,-424.214434,-424.205514,-424.204569,-424.247811,34.603,-1979.5373813641,-1992.604001271,-2004.45827379,-1837.599865636
gdb_104076,COC1(C)CN=C(N)O1,2.75791,1.29615,1.14979,2.4072,72.63,-0.223,0.0594,0.2823,1167.6453,0.15889,-456.372188,-456.362947,-456.362003,-456.405991,34.654,-1781.3210934621,-1792.407922474,-1803.076830492,-1652.405644502
gdb_6827,CC1(O)CCC1C=O,2.75726,1.8619,1.46332,1.6468,68.09,-0.2464,-0.0266,0.2198,930.1078,0.151381,-384.942583,-384.933998,-384.933054,-384.975647,31.744,-1713.1391030671,-1723.749652748,-1733.82619227,-1593.503257199
gdb_17328,CC12CC1CC1OC21,3.44795,2.13296,1.79801,1.8659,70.21,-0.2486,0.0863,0.3349,818.6142,0.154908,-347.78691,-347.780098,-347.779154,-347.817367,27.647,-1752.128747273,-1763.8524979201,-1773.929037442,-1631.113009114
gdb_28672,Cc1ccc([nH]1)CC#C,3.27406,1.07568,0.83446,1.3862,85.71,-0.1908,0.042,0.2329,1373.5873,0.147133,-364.82521,-364.816082,-364.815138,-364.859766,33.727,-1860.3859724441,-1870.6570397561,-1880.732951769,-1739.4486729101
gdb_98485,OCC(=O)C1(CO)CO1,2.35313,1.30018,0.95668,2.8347,65.29,-0.2659,-0.0508,0.2152,1229.814,0.133052,-496.079182,-496.069794,-496.06885,-496.1138,33.727,-1621.9990683981,-1631.216548099,-1640.699464107,-1507.0701675391
gdb_84698,OC1C=CC2CCC1O2,2.87989,1.66421,1.43023,2.2157,74.63,-0.2439,0.0065,0.2504,979.9676,0.162634,-423.042523,-423.035314,-423.034369,-423.073899,29.542,-1872.0043015791,-1884.3674838971,-1895.035764406,-1742.1821021141
gdb_55138,CC(=O)N1CC2CC1C2,3.41972,1.28701,1.10518,3.9862,80.61,-0.2248,0.0431,0.2679,1162.7908,0.172489,-403.167151,-403.158927,-403.157983,-403.200926,31.3,-1937.938554736,-1950.553368163,-1961.815272186,-1802.884185229
gdb_48020,O=CC#CC1COC=N1,5.43954,0.69895,0.65969,2.878,73.92,-0.2702,-0.0666,0.2036,1607.3094,0.100638,-436.665453,-436.657048,-436.656103,-436.700815,27.91,-1487.4705514331,-1494.6398417581,-1502.343142242,-1393.268900353
gdb_89715,CC1CC2(CC2(C)C)O1,2.84901,1.12165,1.07252,1.4837,86.84,-0.2183,0.0887,0.307,1319.0044,0.203343,-388.275889,-388.265884,-388.26494,-388.310592,38.058,-2154.4341798081,-2168.5976854471,-2181.638577485,-2000.2138029141
gdb_75513,CC1=CCNC=CC1=O,2.57636,1.56042,1.05038,5.3754,83.3,-0.2143,-0.0422,0.1721,1144.9432,0.149107,-401.982828,-401.974353,-401.973409,-402.015825,32.0,-1822.616833243,-1833.2970364231,-1843.372948436,-1700.445223506
gdb_43196,O=C1C2COC2C11CN1,2.60904,1.74877,1.24578,0.7879,70.23,-0.2498,-0.0432,0.2066,997.1797,0.124698,-437.830325,-437.822843,-437.821898,-437.862673,27.978,-1590.5865953671,-1600.112181987,-1609.001474481,-1481.122670389
gdb_63304,CC1(C)CC(=O)C2CC12,2.48426,1.49864,1.22454,3.2406,81.99,-0.2334,-0.0076,0.2258,1125.1986,0.18233,-387.123508,-387.114885,-387.113941,-387.156175,34.463,-2059.1563507931,-2072.4099683821,-2084.26486841,-1917.0293273471
gdb_3146,O=C1CCC11CO1,4.20929,2.75775,1.92741,3.2759,55.14,-0.2457,-0.0403,0.2054,661.7555,0.10069,-344.433965,-344.427666,-344.426722,-344.464308,22.892,-1298.510021281,-1306.111665307,-1313.223852313,-1213.035765373
gdb_113862,OCC1CC1C1COC1,3.81146,0.80257,0.71891,1.5332,79.24,-0.2433,0.0726,0.3159,1588.8738,0.182233,-424.17643,-424.166944,-424.166,-424.21197,34.131,-1955.6895293281,-1968.4009791411,-1980.255879169,-1815.109315567
gdb_34519,C#CC1=CC2CC(C2)C1,4.0768,1.17885,1.07068,0.9459,90.55,-0.2194,-0.0157,0.2037,1173.6399,0.161101,-348.726525,-348.719011,-348.718066,-348.758171,30.933,-1947.064418123,-1959.2374652141,-1969.905745723,-1817.9236934321
gdb_74357,CC1=CC(CC=O)OC1,5.17852,0.78799,0.7188,4.2915,80.13,-0.2345,-0.0167,0.2178,1568.8902,0.157146,-423.045173,-423.035731,-423.034787,-423.080706,33.153,-1873.667200429,-1884.6291551501,-1895.298063168,-1746.4535558771
gdb_57174,CC(C(N)=O)C(=O)C=O,2.15152,1.35875,1.28272,4.1028,66.18,-0.247,-0.086,0.161,1097.3422,0.120976,-475.072856,-475.062925,-475.06198,-475.108315,34.375,-1606.1011278831,-1614.089317453,-1622.978609947,-1498.333359732
gdb_93320,CC1OCC(=O)C1C#C,2.25354,1.63711,1.09573,1.8039,73.95,-0.2439,-0.0305,0.2134,1109.7817,0.133811,-421.812555,-421.803789,-421.802845,-421.846099,32.633,-1728.039931781,-1737.6489770981,-1747.131893106,-1612.9491336001
gdb_22146,CC(=NO)CNCC#N,3.22375,0.72712,0.70362,3.0087,76.3,-0.2458,0.0047,0.2505,1652.8577,0.145595,-435.228101,-435.217771,-435.216827,-435.26492,35.653,-1678.976885598,-1688.4918045651,-1698.567716578,-1558.5874014211
gdb_125317,Cc1cnn(c1)CC#N,3.92662,0.97964,0.8508,3.2426,76.63,-0.2464,0.0005,0.2469,1345.6177,0.125232,-396.961315,-396.952708,-396.951764,-396.996761,29.893,-1648.5847422011,-1657.404381196,-1666.294301199,-1540.960673611
gdb_5778,C1OC1C1=NC=CO1,6.42446,1.47629,1.30009,2.2256,60.68,-0.2447,-0.0136,0.2311,897.0049,0.096753,-398.600315,-398.593953,-398.593009,-398.631705,22.845,-1350.4439211391,-1358.006032098,-1365.117591595,-1262.8769227161
gdb_20137,C1NC1C1CC2CN12,5.09225,1.4203,1.26805,2.8364,71.7,-0.2273,0.0768,0.3041,993.6416,0.155706,-343.900845,-343.893763,-343.892819,-343.932455,27.324,-1662.748875349,-1674.302571057,-1684.379110579,-1542.096464901
gdb_10977,CC12NC(C=C1)C2O,2.78876,2.38821,1.96178,0.5233,68.03,-0.231,-0.0024,0.2286,787.5089,0.143009,-363.81356,-363.80661,-363.805666,-363.844123,28.204,-1620.247690779,-1630.995664931,-1640.479208448,-1505.675842541
gdb_77095,CC1C(CC11CO1)C#C,3.18122,1.11099,0.92101,1.6369,82.67,-0.2547,0.047,0.3018,1296.228,0.157019,-385.829076,-385.820028,-385.819084,-385.862803,34.386,-1874.7402408191,-1885.9500615951,-1896.618969613,-1746.6493386851
gdb_109753,COC1C([NH3+])C1C([O-])=O,1.95653,1.58419,1.19599,5.7471,69.07,-0.2457,0.0256,0.2713,1120.5307,0.147345,-476.225631,-476.216484,-476.21554,-476.259867,33.232,-1701.6261954441,-1711.883457558,-1721.959369571,-1579.720022014
gdb_13791,CCC1CN1C(N)=O,3.18841,1.67466,1.21761,3.2353,69.28,-0.2431,0.0425,0.2856,1022.2296,0.153877,-381.140463,-381.131876,-381.130932,-381.173544,31.673,-1676.4354741481,-1687.044141302,-1697.120680824,-1556.450105767
gdb_122507,OCCCN1CC1C=O,4.51839,0.58765,0.54281,2.8082,79.22,-0.2408,-0.0306,0.2102,1981.5535,0.168489,-440.250128,-440.239945,-440.239001,-440.286688,35.476,-1853.3315162661,-1864.716412053,-1875.978316076,-1719.7687356521
gdb_39185,C1CC2C3OC22C1OC32,2.26484,1.80581,1.61555,1.9451,72.99,-0.2446,-0.027,0.2177,943.4892,0.137269,-421.828121,-421.820854,-421.81991,-421.859807,28.41,-1737.8077368751,-1748.357418183,-1757.840334191,-1621.551026972
gdb_51876,C1CCC(CC1)CC=O,3.57567,0.86406,0.74049,2.8593,86.42,-0.2463,-0.0184,0.2279,1568.6884,0.206812,-388.331333,-388.322162,-388.321218,-388.366012,34.66,-2189.225788804,-2203.9126369491,-2216.953528987,-2034.990351694
gdb_121691,CCCCC(=O)NC=O,6.55719,0.55661,0.5196,5.5394,79.0,-0.2488,-0.0274,0.2214,2105.0202,0.168701,-440.346095,-440.335488,-440.334544,-440.383575,36.096,-1913.5516724691,-1924.6705044401,-1935.932408463,-1780.5662001351
gdb_77312,CC1C(CC=C1C)C=O,2.83418,1.15494,0.88447,2.9588,85.88,-0.2375,-0.0182,0.2193,1350.4886,0.181238,-387.126443,-387.116873,-387.115929,-387.161379,35.21,-2060.9980897081,-2073.6574562741,-2085.512356302,-1920.2948841831
gdb_81178,CC1N2CC1(C2)NC=O,2.64239,1.46977,1.17232,3.5722,76.75,-0.2378,0.019,0.2568,1106.3094,0.159628,-419.155771,-419.147084,-419.14614,-419.190015,32.222,-1782.1933309721,-1793.6284274791,-1804.297335497,-1653.8106371531
gdb_115672,CC(=O)N1CCC1CO,2.05431,1.58742,0.94581,5.2694,77.25,-0.2412,0.0174,0.2585,1257.3039,0.170458,-440.309437,-440.299855,-440.298911,-440.344677,34.18,-1890.548447547,-1902.310476243,-1913.572380266,-1756.157355053
gdb_88417,OC1CC1C(C=O)C=O,2.75982,1.17347,0.96629,2.2002,69.18,-0.2407,-0.0549,0.1858,1223.9017,0.132821,-458.95127,-458.942108,-458.941164,-458.987275,32.499,-1678.4089899531,-1687.7689141971,-1697.2518302051,-1564.606467749
gdb_22596,CC1C2CC1(O)C2=NO,2.8227,1.22695,1.04665,0.741,77.06,-0.2382,0.0311,0.2693,1204.2793,0.145692,-438.983265,-438.974178,-438.973234,-439.016816,34.192,-1686.2152019131,-1696.510742076,-1706.586654089,-1564.1352084901
gdb_38389,C1CN2C1C21CC2NC12,4.29258,1.2733,1.23067,2.6501,79.3,-0.226,0.0775,0.3034,1079.4915,0.161156,-381.967396,-381.960234,-381.95929,-381.998802,29.218,-1800.66217586,-1813.0548511011,-1823.723759119,-1670.754635171
gdb_130991,c1c(nn[nH]1)OCC=O,7.41141,0.74999,0.68396,4.9831,65.05,-0.2389,-0.0342,0.2047,1508.8982,0.100298,-469.991417,-469.983255,-469.982311,-470.026093,27.78,-1394.4649325071,-1401.785452501,-1409.489380494,-1299.216596415
gdb_72310,CC12CN=C3OC1C23C,2.25214,1.93981,1.53405,4.0894,76.7,-0.2128,-0.0508,0.162,969.2382,0.144957,-401.820508,-401.812178,-401.811234,-401.852761,32.195,-1720.759572363,-1731.5307643481,-1741.606676361,-1598.12109593
gdb_37393,C1C2C3CC4C3CC4N12,2.74383,2.17525,1.73663,1.2963,81.02,-0.2137,0.0861,0.2999,879.8796,0.175436,-365.945077,-365.938967,-365.938023,-365.975021,27.412,-1935.2609738331,-1949.2029687951,-1960.464872818,-1798.0586410191
gdb_50513,O=CC1CNC(C=O)=N1,4.40697,0.94833,0.86905,1.4443,70.33,-0.2389,-0.0786,0.1603,1287.3147,0.112279,-453.970754,-453.962481,-453.961536,-454.00465,28.972,-1530.1028853841,-1538.242932132,-1546.539228621,-1427.987718305
gdb_43642,O=C1NC(C=C1)C1CC1,4.34118,1.00842,0.86405,4.4421,79.22,-0.2405,-0.0258,0.2147,1325.4631,0.148943,-401.982892,-401.974801,-401.973857,-402.016206,30.696,-1822.656993819,-1833.5781604551,-1843.654072468,-1700.684304435
gdb_7339,C(CO)C(=O)C(=N)N,4.70589,1.04816,0.86735,1.8377,62.97,-0.2416,-0.0599,0.1817,1261.3064,0.129211,-417.075493,-417.066334,-417.06539,-417.109859,32.199,-1499.332981569,-1507.804980578,-1516.69552809,-1393.268900353
gdb_1502,C#CC(=O)CCO,6.77844,1.31011,1.11294,1.4015,57.27,-0.2671,-0.0585,0.2086,982.9256,0.098667,-344.424745,-344.416715,-344.415771,-344.457536,27.189,-1292.724388301,-1299.2398142481,-1306.352001254,-1208.7862744251
gdb_30267,CC1CN2C=NC=C2O1,4.71882,1.28514,1.04872,5.0239,74.32,-0.1981,0.0378,0.2359,1120.7778,0.138895,-418.041312,-418.033992,-418.033048,-418.073253,28.063,-1710.711898255,-1721.227694077,-1730.710610085,-1594.2550129811
gdb_44276,O=C1CC2C3C2C2C3N12,3.35736,1.87776,1.46219,4.3541,70.74,-0.234,-0.0114,0.2226,882.9407,0.12586,-400.697681,-400.691286,-400.690341,-400.72938,26.054,-1644.0271443341,-1654.235460746,-1663.12475324,-1534.4119896871
gdb_94656,CC1OCC1COC=N,3.96578,0.76374,0.68681,3.0286,78.36,-0.2504,0.0181,0.2686,1651.7635,0.169554,-440.260034,-440.250129,-440.249185,-440.296954,34.087,-1859.5476204201,-1871.106963709,-1882.368867732,-1726.2107430461
gdb_89980,CC1C(O)CC11COC1,3.26503,1.14059,0.99875,2.1466,77.87,-0.2423,0.0652,0.3074,1251.0838,0.18165,-424.18911,-424.179866,-424.178922,-424.223369,34.579,-1963.6463434481,-1976.509650439,-1988.364550467,-1822.262290658
gdb_104429,CCC1(O)CCCC=C1,2.97881,1.16884,1.03979,1.616,87.61,-0.2463,0.0159,0.2622,1297.3129,0.206338,-388.316322,-388.306873,-388.305929,-388.350097,36.93,-2179.8062512051,-2194.318651848,-2207.359543886,-2025.003545959
gdb_107667,CCC12CN1CCOC2,3.04522,1.26922,1.06762,0.4326,81.95,-0.2177,0.0854,0.3031,1233.3894,0.195593,-404.325411,-404.31672,-404.315776,-404.358678,33.766,-2036.905509162,-2051.004381374,-2063.452277407,-1888.161403311
gdb_50544,O=CC1CCN1CC#N,3.00476,1.11304,0.90165,4.8556,74.05,-0.2341,-0.0432,0.1909,1271.0433,0.134978,-417.995161,-417.986285,-417.985341,-418.029731,31.085,-1681.751730396,-1691.2911222141,-1700.774038222,-1566.944566283
gdb_91188,CC1CN2C=NCC2=N1,4.29884,1.27087,1.04872,2.7684,79.53,-0.2145,-0.0042,0.2102,1149.3615,0.150396,-398.159332,-398.151649,-398.150705,-398.191841,28.982,-1772.49957194,-1783.6761347391,-1793.752046752,-1649.661547645
gdb_60926,CC1C(C(O)C=O)N1C,2.64859,1.12737,0.90653,2.8061,77.42,-0.2267,-0.0404,0.1863,1332.1812,0.167717,-440.254456,-440.244247,-440.243303,-440.29003,36.475,-1856.0473752181,-1867.415955771,-1878.6778597941,-1721.86587073
gdb_127225,Cc1cn(nc1C#C)C,2.89713,1.30185,0.90851,2.8657,86.64,-0.2204,-0.0022,0.2183,1268.3534,0.135019,-380.87012,-380.860773,-380.859829,-380.905117,33.063,-1739.96323029,-1749.2076928781,-1758.690608886,-1625.6800361921
gdb_92265,CC12C=CCC1CC2O,2.24573,1.59673,1.43268,1.6704,82.85,-0.2367,0.0136,0.2504,1069.2416,0.183391,-387.09752,-387.089124,-387.08818,-387.130023,33.641,-2042.848646901,-2056.2447090331,-2068.099609061,-1900.6187119791
gdb_83642,CN1C2COC2C1(C)C,2.31185,1.64776,1.27849,2.0253,82.39,-0.2053,0.0779,0.2833,1117.8057,0.192661,-404.303581,-404.294296,-404.293351,-404.336836,35.846,-2023.206987692,-2036.933119558,-2049.380388082,-1874.455351733
gdb_39723,C1CC11C2C3CC1CN23,3.20299,1.65261,1.61252,1.6837,81.06,-0.2325,0.097,0.3295,948.6328,0.174848,-365.994546,-365.987943,-365.986998,-366.025129,28.445,-1966.3032165541,-1979.9358495791,-1991.197126093,-1829.5018619911
gdb_43553,N=C1NC(C#C)C1C#N,2.33929,1.53233,1.02106,5.7545,74.65,-0.2593,0.0021,0.2614,1118.4779,0.100046,-395.690152,-395.681659,-395.680715,-395.723715,30.782,-1478.770139148,-1485.8842086811,-1493.588136674,-1383.335432883
gdb_96937,CN=C1NC2C(O)C2O1,3.3212,1.28719,1.22184,2.9524,71.0,-0.2168,0.049,0.2658,1091.9703,0.135842,-455.125976,-455.117289,-455.116344,-455.159908,31.371,-1627.163467468,-1636.8208309781,-1646.303119477,-1511.699928941
gdb_46020,C#CC1=CNC(=O)OC1,5.35569,1.02198,0.87347,3.6175,76.85,-0.2218,-0.0347,0.1871,1231.8752,0.101392,-436.705556,-436.697652,-436.696708,-436.738311,29.23,-1512.63554486,-1520.1192171941,-1527.823145187,-1416.797977817
gdb_118690,CCOC1(C)C(C)C1O,2.06927,1.20804,1.06293,1.7439,82.75,-0.2221,0.0692,0.2913,1348.0129,0.202398,-425.407325,-425.396232,-425.395287,-425.443467,40.26,-2100.2355999691,-2113.7157483071,-2126.756012836,-1946.662184854
gdb_33531,C#CC1(CCO1)C1CO1,2.14543,1.68719,1.14719,2.2652,73.84,-0.2546,0.0188,0.2734,1096.2406,0.133894,-421.740693,-421.732067,-421.731123,-421.774504,31.723,-1682.9458800231,-1692.6427766,-1702.1256926081,-1568.022626745
gdb_81614,OC1C2OC1C2CC#N,4.07354,0.93357,0.89591,3.0871,69.01,-0.2708,0.0253,0.2961,1291.5269,0.124147,-437.819916,-437.812114,-437.81117,-437.85306,29.474,-1584.0548541861,-1593.3796379261,-1602.269557929,-1475.0904263721
gdb_53100,CC#CC1C(C)C1C#C,2.13156,1.11815,0.92553,0.6508,91.3,-0.227,0.036,0.2629,1399.7373,0.15594,-348.691605,-348.681122,-348.680178,-348.728324,37.076,-1925.151803843,-1935.4617767131,-1946.130684731,-1799.194432309
gdb_56017,CC(=N)OC1CCCC1,3.32606,0.99112,0.90513,2.4284,83.1,-0.2576,0.0367,0.2943,1411.7364,0.195024,-404.380941,-404.371552,-404.370607,-404.416237,34.734,-2071.751083932,-2085.411954862,-2097.859223386,-1924.280193842
gdb_50311,O=CN1CC2CC2C1=O,3.2043,1.45057,1.11265,6.2508,70.62,-0.247,-0.0284,0.2187,1066.5865,0.125491,-437.933727,-437.926126,-437.925181,-437.966202,28.234,-1655.472280985,-1664.9231940341,-1673.812486528,-1546.08804965
gdb_23378,CC1C2C3N1C2C3=NO,5.20404,1.0194,0.95079,2.0623,78.72,-0.2302,0.0082,0.2384,1250.4438,0.13508,-417.853925,-417.846069,-417.845125,-417.886171,30.393,-1593.1248692721,-1603.3043202701,-1612.787236278,-1476.859374243
gdb_102686,C(C#N)NC(CO)CO,2.63852,0.84147,0.77755,4.297,72.89,-0.2544,0.0133,0.2676,1524.8681,0.159367,-456.331713,-456.321826,-456.320881,-456.367997,34.954,-1755.922666687,-1766.604124885,-1777.272405394,-1628.564067556
gdb_44565,N=C1OC2C3NC3CC12,3.10299,1.63406,1.45171,4.1514,71.95,-0.2462,0.0331,0.2794,946.4169,0.139164,-417.98829,-417.98158,-417.980635,-418.019427,27.173,-1677.440116057,-1688.338692369,-1697.820980868,-1560.478713547
gdb_77504,CC1C2(C)OC1(C)C2O,1.86903,1.76025,1.28351,1.6315,79.52,-0.2305,0.0694,0.2999,1138.5819,0.179033,-424.180468,-424.170508,-424.169564,-424.214299,37.734,-1958.2234106701,-1970.637421217,-1982.492321245,-1816.570784028
gdb_53231,CC#CC1OC(C)C1=O,2.79389,0.92194,0.84881,1.2237,79.37,-0.2405,-0.0336,0.2069,1467.5056,0.132324,-421.801006,-421.791092,-421.790148,-421.838103,33.706,-1720.79283034,-1729.681495325,-1739.164411333,-1607.931571636
gdb_111225,CCC1C2CC1N=CO2,3.35151,1.24768,1.15967,2.1172,77.85,-0.2423,0.0182,0.2605,1159.5744,0.173186,-403.146056,-403.138227,-403.137283,-403.178445,30.803,-1924.7012523811,-1937.563931863,-1948.825835886,-1788.7771554001
gdb_37402,N1C2C1C1OC3C2OC13,2.93636,2.2435,1.80121,1.5337,65.75,-0.2386,0.0504,0.289,796.2969,0.127425,-437.793936,-437.788292,-437.787348,-437.82363,24.508,-1567.752170366,-1578.431118528,-1587.321038531,-1456.622836502
gdb_35634,N#CC1CC=CC2CN12,2.40891,1.80292,1.38784,3.257,76.77,-0.2391,-0.0022,0.2369,977.4129,0.138059,-380.8592,-380.85175,-380.850805,-380.891149,28.959,-1733.11083201,-1743.545679171,-1753.02796767,-1616.91499048
gdb_47349,N=C1CNCC(O1)C#N,2.98692,1.27857,0.93722,3.7318,71.87,-0.2569,0.0002,0.2571,1190.8639,0.126369,-434.073978,-434.066066,-434.065121,-434.106891,29.353,-1582.605935905,-1591.861066146,-1600.75035864,-1473.136363346
gdb_29323,Cc1coc(c1N)C#N,3.36246,1.28103,0.93384,5.7421,78.12,-0.2178,-0.0251,0.1927,1188.1057,0.113375,-416.856281,-416.847815,-416.846871,-416.88932,30.995,-1594.9459003901,-1602.9654654101,-1611.262389408,-1492.54898177
gdb_115142,OCC1NCC(=O)C1=O,2.59697,1.39373,1.09152,5.3782,65.62,-0.2418,-0.0999,0.1419,1113.1216,0.123959,-475.032254,-475.023881,-475.022937,-475.065835,30.532,-1580.6230074651,-1589.5888560571,-1598.47877606,-1471.676777412
gdb_15907,CCC1C(O)CC1O,2.91467,1.62845,1.39542,2.4605,70.97,-0.246,0.0597,0.3058,1009.1149,0.176556,-386.12797,-386.119246,-386.118302,-386.161025,33.108,-1829.1284941361,-1841.428925554,-1852.6914570861,-1696.116038915
gdb_129856,c1c2c(cno2)[nH]c1N,5.37862,1.26142,1.02433,5.8108,72.77,-0.1936,-0.0005,0.1931,1073.4984,0.104032,-432.86411,-432.857117,-432.856173,-432.895241,27.315,-1451.254497007,-1459.3092025311,-1467.013130524,-1354.037665182
gdb_69496,CC12CC3OC3(C)C1N2,3.0946,1.47248,1.23198,1.386,77.88,-0.2456,0.0798,0.3254,1094.101,0.171004,-403.131133,-403.122828,-403.121884,-403.163381,32.966,-1915.336935574,-1927.9009207721,-1939.162824795,-1779.324359824
gdb_127330,CC(=O)c1ncn(n1)C,4.23086,1.10079,0.8831,5.0497,73.78,-0.2432,-0.0438,0.1994,1283.2541,0.12435,-434.114414,-434.105677,-434.104733,-434.14879,30.149,-1607.979889829,-1616.717325145,-1625.607245148,-1499.428362937
gdb_12767,OC12CC1CC2C=O,2.98021,1.97897,1.58448,1.594,64.62,-0.2423,-0.025,0.2173,854.8916,0.12914,-383.712436,-383.70485,-383.703906,-383.744427,28.331,-1569.0624091581,-1578.5227348421,-1587.413282354,-1462.124207905
gdb_10400,C1COC1(CO)CO,2.96727,1.72095,1.38027,2.0301,62.97,-0.2429,0.0631,0.306,955.8496,0.153334,-422.047092,-422.038565,-422.037621,-422.080723,30.955,-1642.0435883851,-1652.6899060791,-1662.766445601,-1522.507516448
gdb_127879,CN=c1ncnncn1,3.28926,1.48622,1.20586,2.0838,73.38,-0.2423,-0.1252,0.117,1016.8891,0.10064,-428.986318,-428.978596,-428.977652,-429.018805,27.759,-1367.06600704,-1374.662630994,-1382.366558987,-1270.339887253
gdb_12971,CC1OC2C(O)C12C,2.37333,2.24659,1.76596,1.8105,67.39,-0.2299,0.0686,0.2985,873.663,0.152405,-384.899279,-384.891155,-384.890211,-384.931135,31.028,-1685.965453331,-1696.865284661,-1706.941824183,-1565.571576591
gdb_44239,O=C1OC2C1CC21CO1,4.14849,1.24272,1.1472,2.4004,64.95,-0.278,-0.001,0.277,1050.1779,0.112529,-457.743394,-457.736331,-457.735386,-457.775264,26.94,-1548.3075489831,-1557.2075091301,-1565.503805619,-1445.2812388361
gdb_126759,CCn1c(nc(n1)C)C,2.48432,1.34571,0.93932,2.8852,82.57,-0.2373,0.0202,0.2575,1316.6627,0.170938,-399.384118,-399.374296,-399.373352,-399.4198,34.524,-1913.2121901,-1924.823616636,-1936.085520659,-1778.99429009
gdb_111187,COC1C2OC1C2C#N,2.91929,1.22155,0.97497,2.0132,70.23,-0.2626,0.0082,0.2708,1201.4205,0.122957,-437.804914,-437.796712,-437.795768,-437.838302,29.748,-1574.6409641681,-1583.714744308,-1592.604664311,-1465.82964855
gdb_56282,CC(=N)OCCCC#C,6.30061,0.5249,0.49043,1.6722,83.71,-0.2653,0.0326,0.2979,2184.3806,0.167988,-403.127905,-403.117233,-403.116289,-403.164896,37.305,-1913.311336522,-1924.390007917,-1935.65191194,-1780.275035959
gdb_75922,NC1C(=O)OCC11CN1,2.74319,1.56351,1.12263,2.2257,67.89,-0.2468,0.0031,0.2498,1065.7365,0.13807,-455.150636,-455.142594,-455.14165,-455.183327,30.361,-1642.6378394081,-1652.699946223,-1662.182862231,-1526.395562212
gdb_110845,CNC1C2OC(C)=NC12,2.61778,1.48656,1.24557,1.5033,75.33,-0.207,0.0173,0.2243,1103.0414,0.159761,-419.196383,-419.187715,-419.186771,-419.229789,32.306,-1807.6777264801,-1819.124745658,-1829.793653676,-1678.769180119
gdb_31811,CCc1cnc(cn1)O,4.7053,1.00231,0.87892,1.1606,79.49,-0.238,-0.0442,0.1938,1321.8019,0.137551,-418.076157,-418.068088,-418.067144,-418.10941,30.19,-1732.5774493601,-1742.623240941,-1752.106156949,-1616.9438558941
gdb_24574,O1C=CN=CN=CN=C1,2.42619,2.13,1.3551,1.7463,72.26,-0.2316,-0.0338,0.1979,908.8922,0.102704,-432.861477,-432.854407,-432.853463,-432.892942,26.443,-1449.60226581,-1457.608653141,-1465.312581134,-1352.595021991
gdb_93557,OC1COC(=N)CC=C1,2.64575,1.50445,1.18046,3.548,74.85,-0.2544,-0.0114,0.243,1082.2888,0.148669,-439.081934,-439.073547,-439.072603,-439.115089,31.683,-1748.130887434,-1758.865683897,-1768.94159591,-1625.802400447
gdb_41063,C1CC23C1C1C4C(C21)N34,3.92714,1.87001,1.65765,1.7224,77.81,-0.2227,0.0726,0.2953,858.1644,0.150219,-364.683743,-364.677861,-364.676917,-364.713503,26.044,-1771.6141567411,-1783.9221182671,-1793.99803028,-1647.6673240431
gdb_11317,CN=C1NC(=O)C=C1,4.85706,1.52606,1.16976,1.6441,70.5,-0.2589,-0.0773,0.1816,969.1284,0.107885,-378.775626,-378.768234,-378.767289,-378.807989,26.375,-1448.182212943,-1455.986542376,-1463.690470369,-1354.488216644
gdb_106872,OCC12CCC1(O2)C#N,2.58399,1.32999,1.01639,3.1567,70.84,-0.28,-0.0081,0.2719,1165.4478,0.123285,-437.854333,-437.845833,-437.844889,-437.887941,31.084,-1605.6518314391,-1614.5386138971,-1623.4285339001,-1496.978567801
gdb_91296,CC1CC2CC(C#N)C12,2.47804,1.54857,1.13657,4.1283,82.2,-0.2848,0.0284,0.3131,1126.9282,0.172248,-366.004754,-365.996374,-365.99543,-366.038333,32.157,-1972.7088284261,-1985.2263779581,-1996.488281981,-1837.7874908271
gdb_67608,CC12C3OC4C(CC14)C23,2.68305,2.15892,1.67013,1.4008,76.54,-0.2325,0.0973,0.3297,890.8461,0.162323,-385.874546,-385.868089,-385.867145,-385.904951,27.692,-1903.2730750491,-1916.108771644,-1926.777679662,-1773.097588017
gdb_63559,CC1(C)NC11CCC1=O,2.51372,1.46523,1.12594,2.0454,81.81,-0.2427,-0.0288,0.2139,1163.2152,0.16914,-403.147315,-403.138025,-403.13708,-403.181067,35.06,-1925.491286212,-1937.4371750451,-1948.698451559,-1790.422483998
gdb_131323,c1c(nn2c1OCC2)O,4.88578,1.27531,1.02864,2.975,67.91,-0.2074,0.0383,0.2456,1088.7016,0.115762,-453.959035,-453.952064,-453.95112,-453.990529,26.726,-1522.749107413,-1531.7061708791,-1540.003094877,-1419.126663716
gdb_119105,CCCC1(CO1)C#CC,1.86371,1.0266,0.72033,1.922,88.69,-0.244,0.0348,0.2788,1667.5397,0.179275,-387.054162,-387.043286,-387.042342,-387.092212,37.743,-2015.6411116791,-2027.4809514911,-2039.335851519,-1876.8919691801
gdb_95776,CC1CN=C(C)OCO1,3.38591,1.20681,0.93814,1.133,77.84,-0.2381,0.0162,0.2543,1286.0259,0.170694,-440.303093,-440.294003,-440.293059,-440.336901,33.771,-1886.567530451,-1898.638293575,-1909.900197598,-1751.277845069
gdb_41216,C1CC23NC4(COC24)C13,2.31722,1.92318,1.1323,3.9075,79.07,-0.2351,-0.0074,0.2277,1069.4335,0.149024,-401.925032,-401.917348,-401.916404,-401.957984,29.456,-1786.349323079,-1797.5258858781,-1807.601797891,-1664.149475437
gdb_72780,CC12COC1=NCC2=O,2.47043,1.78546,1.37204,2.6141,69.36,-0.2444,-0.0388,0.2056,968.2792,0.124227,-437.872809,-437.865076,-437.864132,-437.904974,29.094,-1617.2456877231,-1626.613769584,-1635.503689587,-1507.666928598
gdb_74583,CC1=CC2C3C1OC23C,3.91385,1.36016,1.2312,1.2261,81.48,-0.2131,0.0111,0.2242,1093.3578,0.1588,-385.861125,-385.853165,-385.852221,-385.893119,31.611,-1894.8512767601,-1906.7438273281,-1917.412735346,-1765.6729015291
gdb_57740,C(=O)C(C=O)N=C(N)N,2.69758,1.10507,0.84158,4.3766,69.94,-0.2277,-0.0378,0.1899,1320.525,0.12199,-471.225617,-471.215957,-471.215013,-471.260526,34.286,-1541.084920393,-1549.242537393,-1558.132457396,-1432.611832126
gdb_28558,c1c(n(c(n1)N)C=O)N,2.40928,1.81153,1.04132,2.4092,70.58,-0.1967,-0.0313,0.1653,1070.4505,0.11449,-450.180802,-450.172536,-450.171591,-450.213478,30.785,-1501.034785977,-1509.178597779,-1517.474894268,-1397.793867752
gdb_27015,CC1=C(OC(=N)N1)C#N,2.87584,1.3608,0.92907,4.5458,75.77,-0.2184,-0.0378,0.1806,1174.927,0.101422,-432.914585,-432.906395,-432.90545,-432.947458,29.775,-1482.928013782,-1490.231591033,-1497.934891517,-1386.804302635
gdb_93401,CC1CCC(=O)C=C1C,2.63602,1.30849,0.92235,4.1385,87.57,-0.23,-0.0411,0.1888,1301.4145,0.182864,-387.145543,-387.13656,-387.135616,-387.179053,34.569,-2072.983511608,-2086.011225957,-2097.866125985,-1931.3854782491
gdb_16954,CC1OC2OC1C=C2,3.55389,2.31013,2.11401,1.7563,63.11,-0.243,-0.0016,0.2413,731.3492,0.132038,-383.730742,-383.724525,-383.723581,-383.760724,25.224,-1580.5495889121,-1590.868974417,-1599.759521929,-1472.350722078
gdb_113784,CCC1CC1C1(O)CC1,3.261,0.94135,0.8758,1.3308,86.99,-0.2415,0.0746,0.3162,1478.493,0.204586,-388.263079,-388.253168,-388.252224,-388.298037,37.933,-2146.3957895181,-2160.6182810031,-2173.659173041,-1992.3354274191
gdb_64367,CC1(C)COCC11CO1,2.07124,1.81183,1.34494,1.5923,77.04,-0.2527,0.0776,0.3303,1070.1163,0.181454,-424.214244,-424.205184,-424.20424,-424.247722,34.736,-1979.4181546541,-1992.396923301,-2004.2518233291,-1837.544017335
gdb_121297,CCOC1COC=NC1,4.39598,0.86775,0.75957,2.5079,76.79,-0.2431,0.0251,0.2682,1517.228,0.171422,-440.289961,-440.280821,-440.279877,-440.324937,32.814,-1878.3270822631,-1890.3664699371,-1901.62837396,-1743.770327393
gdb_28554,Cc1cnc(n1C=O)O,2.48712,1.7778,1.04349,4.4201,70.18,-0.221,-0.0548,0.1661,1075.4234,0.113386,-454.013699,-454.005897,-454.004953,-454.045963,28.925,-1557.051259389,-1565.486862876,-1573.783786874,-1453.911997622
gdb_1211,CC(=O)OCC#C,8.12805,1.33752,1.16507,1.5599,57.1,-0.2708,0.01,0.2808,962.1235,0.098562,-344.452972,-344.444932,-344.443988,-344.486557,26.681,-1310.437084844,-1316.946235701,-1324.058422707,-1226.997213114
gdb_109033,OCC1=CC2OC2C1=O,2.90629,1.36928,0.99781,2.6051,67.29,-0.2457,-0.0684,0.1773,1134.5901,0.111765,-457.751875,-457.743861,-457.742917,-457.784885,29.194,-1553.6294528121,-1561.9326519001,-1570.229575898,-1451.318502925
gdb_5692,c1nc2c(o1)CCN2,4.85032,2.12952,1.51747,2.1619,62.99,-0.1926,0.0054,0.1981,782.4137,0.111306,-378.734431,-378.728549,-378.727605,-378.764434,22.559,-1422.331979688,-1431.083847711,-1438.788403213,-1327.157062149
gdb_74298,CC1(COC(N)=N1)C=O,2.75893,1.26798,1.18048,3.3064,70.79,-0.2252,-0.0199,0.2053,1126.4655,0.135396,-455.182908,-455.174025,-455.173081,-455.216721,32.649,-1662.888809856,-1672.423181602,-1681.9060976101,-1547.3505977581
gdb_33880,C#CC12OC1C1CC2O1,3.62274,1.50579,1.32239,0.399,70.96,-0.2446,0.0109,0.2555,961.3754,0.112226,-420.521549,-420.514741,-420.513797,-420.552601,27.669,-1545.7736676411,-1554.8342700921,-1563.13119409,-1442.490078804
gdb_31346,CCc1cc(=O)cc[nH]1,3.2443,1.13621,0.89808,6.7979,82.91,-0.2099,-0.0076,0.2022,1306.5569,0.149469,-402.01794,-402.009558,-402.008614,-402.051389,31.6,-1844.6499292511,-1855.3884907681,-1865.464402781,-1722.761953582
gdb_42618,O=C1C2C3OC(=O)N1C23,2.75258,2.16513,1.50093,5.9628,57.93,-0.2822,-0.0448,0.2373,821.993,0.07835,-472.625447,-472.619405,-472.618461,-472.656082,23.425,-1326.0331935301,-1332.907554625,-1339.425490608,-1241.980245507
gdb_60349,CC(C)CCC(O)C#N,3.50718,0.6463,0.61166,3.5638,83.65,-0.2997,0.0131,0.3128,1897.4794,0.191756,-404.369403,-404.358353,-404.357409,-404.406446,39.377,-2064.51088509,-2077.1294635711,-2089.577359604,-1918.1362532231
gdb_67406,CC12C3CN1C2(C3)C#N,2.75348,1.56673,1.29963,5.2775,78.21,-0.2583,0.0147,0.273,1025.4617,0.136748,-380.826822,-380.819136,-380.818192,-380.858827,29.65,-1712.793345608,-1723.0801006451,-1732.563016653,-1596.6326445821
gdb_49806,C1C=CN(C(=O)N1)C=O,2.73402,1.57324,1.00481,4.7916,71.11,-0.2382,-0.0167,0.2215,1101.4968,0.114857,-454.023024,-454.015305,-454.014361,-454.05582,28.157,-1562.9027808141,-1571.390467548,-1579.687391546,-1460.097353835
gdb_42604,N=C1C2C3OC(=N)N1C23,2.70933,2.16326,1.4993,3.791,67.63,-0.2644,-0.0149,0.2496,855.7842,0.102905,-432.825228,-432.818956,-432.818012,-432.855933,25.138,-1426.855692069,-1435.362831582,-1443.066759575,-1329.37154141
gdb_60681,OC(C=O)(C#N)C1CO1,2.06868,1.5962,1.1302,2.091,62.81,-0.2937,-0.0731,0.2207,1073.7817,0.097947,-473.801385,-473.792671,-473.791727,-473.835298,30.706,-1436.093252058,-1443.068014593,-1450.771942586,-1340.726316765
gdb_94014,CC1OCC(C=O)C=C1,3.1721,1.08103,1.01859,3.0557,79.23,-0.2389,-0.0299,0.209,1258.7029,0.158738,-423.043425,-423.034723,-423.033779,-423.077225,32.338,-1872.5703146971,-1883.996626078,-1894.665534096,-1744.2691970481
gdb_129173,N=C1NC2=C(O1)C=NO2,5.40883,1.35298,1.08226,0.9071,64.6,-0.2148,-0.0175,0.1974,995.2424,0.079257,-468.781302,-468.774698,-468.773753,-468.812466,24.937,-1262.958498886,-1269.479572414,-1275.996880888,-1178.877312958
gdb_125113,Cc1c(cnnc1O)O,2.35348,1.86135,1.04616,4.1237,70.92,-0.2339,-0.0345,0.1994,1065.4659,0.112966,-453.983283,-453.975222,-453.974278,-454.016496,29.933,-1537.964945645,-1546.238024301,-1554.5349482991,-1435.421189919
gdb_53697,CC#CCCOC1CC1,6.65613,0.49384,0.47555,1.1336,89.26,-0.2425,0.061,0.3035,2340.7776,0.179858,-387.044185,-387.033441,-387.032497,-387.082823,36.866,-2009.3804543861,-2021.3031253861,-2033.158025414,-1871.0002871791
gdb_35684,C#CC1COC11CCC1,2.31832,1.57118,1.12187,1.1302,81.03,-0.2452,0.0366,0.2818,1137.9337,0.158333,-385.829767,-385.821225,-385.82028,-385.863295,32.628,-1875.1738495381,-1886.7011898681,-1897.369470377,-1746.958073113
gdb_70896,CC12CC3(O)CC1N2C3,3.27547,1.49307,1.39647,1.202,77.2,-0.2259,0.0659,0.2918,1020.7556,0.172539,-403.1508,-403.143121,-403.142177,-403.182192,31.862,-1927.6781550771,-1940.634960909,-1951.896864932,-1791.128431623
gdb_107398,CC1CC2CC2(CO)O1,2.47757,1.39497,1.1011,1.6704,78.17,-0.2389,0.0749,0.3137,1202.3553,0.182419,-424.219993,-424.211041,-424.210097,-424.253741,34.464,-1983.0257038951,-1996.0722435141,-2007.9271435421,-1841.3209940061
gdb_76824,CC1C(O)C2=NCCN12,2.73069,1.58624,1.20555,2.6185,76.06,-0.2237,0.0159,0.2396,1074.262,0.160712,-419.190456,-419.18208,-419.181136,-419.223313,31.721,-1803.958480637,-1815.588732443,-1826.257640461,-1674.705431835
gdb_8345,N#CCC12CN(C1)C2,4.98151,1.38255,1.30506,3.3787,68.98,-0.2443,0.0273,0.2716,954.8557,0.132089,-342.719145,-342.712214,-342.71127,-342.750834,26.069,-1549.073109963,-1558.9444540421,-1567.835001554,-1441.841234498
gdb_94062,CC1CCC(OC1)C#N,4.35899,0.9569,0.8256,5.0326,80.06,-0.2696,0.0194,0.289,1398.3424,0.172032,-403.177362,-403.168657,-403.167713,-403.2106,33.084,-1944.3460491351,-1956.6590307331,-1967.920934756,-1808.9547072951
gdb_41357,C1OC23CCC(OC2)C13,2.80177,1.84873,1.67113,1.4483,73.36,-0.2448,0.059,0.3038,904.3696,0.162669,-422.968214,-422.961704,-422.96076,-422.998707,27.781,-1825.3747352981,-1838.176546407,-1848.845454425,-1694.9984453861
gdb_51724,O=COC1COC(=O)O1,3.92156,0.99704,0.87342,4.9507,56.14,-0.304,-0.0234,0.2806,1245.3011,0.088792,-530.905135,-530.897429,-530.896485,-530.938898,26.195,-1376.7923965401,-1383.510507894,-1390.621439882,-1287.8128753581
gdb_34517,N#CC1=CC2C3OC2C13,5.21006,1.17965,1.07202,3.2958,73.5,-0.2558,-0.0661,0.1896,1064.6487,0.102003,-399.484291,-399.477886,-399.476942,-399.515194,25.396,-1510.465618738,-1518.8905545721,-1526.594482565,-1413.721928699
gdb_123453,C(C1CO1)C1=CC=NO1,5.4114,0.92646,0.81692,2.9421,71.05,-0.2528,-0.0091,0.2437,1343.7451,0.12477,-437.856334,-437.84863,-437.847686,-437.890109,27.805,-1606.9074769481,-1616.2937565701,-1625.183676573,-1498.339007313
gdb_103968,CCC1(O)CC2C(C)C12,2.28762,1.45014,1.12028,1.152,85.34,-0.2408,0.0751,0.316,1223.5653,0.204646,-388.264459,-388.254819,-388.253875,-388.298274,37.701,-2147.261751938,-2161.654298362,-2174.6951904,-1992.484147052
gdb_60035,CC(C)CN(C=O)C=O,2.77265,0.94596,0.81621,5.8746,77.83,-0.2508,-0.036,0.2148,1478.2595,0.168213,-440.332015,-440.321665,-440.320721,-440.368045,36.294,-1904.7163457491,-1915.9964475331,-1927.258351556,-1770.820985365
gdb_97127,CN=C1OCC1CC#N,2.36481,1.21057,0.84033,4.7933,75.67,-0.2619,0.012,0.2739,1342.4487,0.135342,-418.01313,-418.003874,-418.00293,-418.048452,31.707,-1693.027439617,-1702.328378015,-1711.811294023,-1578.692162272
gdb_65823,CC1(CCC(=N)O1)C#N,2.59899,1.3163,1.23758,3.87,74.06,-0.2781,0.0084,0.2865,1106.7316,0.136127,-418.050016,-418.041589,-418.040644,-418.083125,31.566,-1716.1737365911,-1725.99487995,-1735.477168449,-1600.4497818291
gdb_92596,CC1CC2OCCC12C,2.07188,1.60749,1.44472,1.5166,84.03,-0.2387,0.0768,0.3155,1111.9212,0.206819,-388.297978,-388.289227,-388.288283,-388.330876,34.871,-2168.2952261091,-2183.245628034,-2196.286520072,-2012.94219547
gdb_97950,CCC#CCCC#CC,9.61703,0.39097,0.3905,0.0771,99.31,-0.2377,0.0518,0.2895,2854.6359,0.17939,-349.917884,-349.906106,-349.905162,-349.959955,38.968,-2066.8012929401,-2078.0757471431,-2089.930647171,-1930.831387802
gdb_5998,CC(C)(COC)OC,3.95671,1.09255,1.07257,0.1254,75.61,-0.2472,0.0813,0.3285,1260.786,0.196307,-387.32571,-387.315016,-387.314071,-387.361291,37.644,-1952.8695038821,-1965.7108480581,-1978.158744091,-1808.071174623
gdb_45888,O=C1NC=CCN2CC12,2.28453,2.04811,1.1834,2.5185,75.17,-0.2263,-0.011,0.2153,1016.0528,0.138588,-418.008993,-418.001669,-418.000725,-418.040753,28.841,-1690.431434884,-1700.94472067,-1710.427636678,-1573.8609704811
gdb_36079,N#CCC12C3CC1OC23,3.73282,1.1963,1.10419,4.6293,72.03,-0.2445,0.0294,0.2739,1111.5525,0.124925,-400.68977,-400.682428,-400.681484,-400.722254,27.855,-1639.062920635,-1648.6769860241,-1657.566906027,-1529.9403605531
gdb_65640,CC1(CC2COC12)C=O,3.01887,1.3587,1.1816,1.4768,75.81,-0.2459,-0.0269,0.219,1102.6188,0.158337,-423.002794,-422.99436,-422.993416,-423.036063,31.688,-1847.0739965181,-1858.668480311,-1869.3373883291,-1718.4396715901
gdb_64960,CC1(CO1)C(=O)C1CN1,3.10475,1.19483,1.00554,1.6159,73.94,-0.2562,-0.0379,0.2183,1222.5896,0.146293,-439.05632,-439.047351,-439.046407,-439.090545,32.602,-1732.0578719081,-1742.427458133,-1752.503370146,-1610.400819551
gdb_19437,C1OC11CCC2NC12,3.95855,1.94563,1.61774,1.3353,67.52,-0.2387,0.0725,0.3112,832.5763,0.144184,-363.827551,-363.820998,-363.820053,-363.858064,26.258,-1629.0271691981,-1640.024264423,-1649.507180431,-1514.42394551
gdb_35091,N#CC1C=CC2CCC12,3.03191,1.4642,1.14736,4.1681,80.47,-0.2608,-0.0014,0.2594,1080.7309,0.150129,-364.829267,-364.821794,-364.82085,-364.861431,29.085,-1862.931776457,-1874.2413711641,-1884.317283177,-1740.493475395
gdb_93390,OC1COC(=N)C2NC12,2.86039,1.60582,1.21809,2.7497,69.62,-0.256,0.0033,0.2593,1020.1346,0.138559,-455.126373,-455.118892,-455.117948,-455.158478,29.304,-1627.412588541,-1637.826727905,-1647.309643913,-1510.802591071
gdb_39902,C1OC11C2CCC1CC2,2.52033,1.74125,1.5584,1.7278,80.34,-0.2508,0.0804,0.3313,992.5778,0.186026,-387.092873,-387.085566,-387.084622,-387.124305,30.181,-2039.932612578,-2054.0120320111,-2065.866932039,-1897.030615517
gdb_99991,CCC(C)(O)C(O)C#N,2.74565,1.10774,0.96921,3.84,75.3,-0.276,0.0124,0.2884,1301.8434,0.16736,-440.297407,-440.286584,-440.285639,-440.332811,39.395,-1882.9995142771,-1893.982804304,-1905.2440808181,-1748.711333259
gdb_39978,C1NC11CC2C3CC1N23,3.5817,1.56205,1.39717,2.2322,77.64,-0.2327,0.0734,0.3061,979.0925,0.162784,-382.010185,-382.003411,-382.002467,-382.041174,28.202,-1827.512658461,-1840.1488071941,-1850.817715212,-1697.343446519
gdb_2518,COC(C=O)C#C,3.19928,2.30547,1.42303,1.4184,57.62,-0.25,-0.0446,0.2053,821.0943,0.09767,-344.402806,-344.394688,-344.393744,-344.435829,27.053,-1278.95746835,-1285.417673505,-1292.529860511,-1195.164936562
gdb_68735,OC12CC1(C#C)C1OC21,2.4793,1.6656,1.34974,1.1341,72.33,-0.2306,0.0307,0.2612,980.6574,0.110458,-420.525813,-420.518023,-420.517078,-420.557846,30.577,-1548.4493660171,-1556.8937546301,-1565.190051119,-1445.781363509
gdb_25972,CC(=O)Oc1[nH]ccn1,5.03668,1.08091,0.89485,2.1785,69.82,-0.2186,-0.0182,0.2004,1242.7976,0.113103,-454.018948,-454.010881,-454.009937,-454.052602,28.834,-1560.3450541301,-1568.614367732,-1576.91129173,-1458.078029873
gdb_131904,c1c(nc(o1)N(=O)=O)N,4.53057,1.16192,0.92555,5.8548,65.53,-0.2382,-0.0966,0.1416,1143.7018,0.077706,-505.873724,-505.866348,-505.865403,-505.906156,26.645,-1184.278282921,-1190.314291992,-1196.831600466,-1100.736754733
gdb_98934,COC(=N)NC(=N)C#N,4.11432,0.90839,0.74761,1.2937,73.3,-0.2594,-0.0612,0.1981,1432.4693,0.112059,-450.136078,-450.126588,-450.125644,-450.17408,32.291,-1472.970073461,-1480.345814247,-1488.642738245,-1373.0712681701
gdb_62298,CC1(C#C)C2C3OC2C13,3.39621,1.45801,1.17278,1.6115,77.57,-0.2343,0.0425,0.2768,1050.557,0.133712,-384.557954,-384.550165,-384.549221,-384.58988,30.979,-1704.9513656351,-1715.1741147541,-1724.657030762,-1589.1012815641
gdb_26314,Cc1[nH]cc(n1)C(C)C,3.69802,1.01742,0.84954,3.195,86.42,-0.2071,0.0386,0.2457,1436.9607,0.182622,-383.333188,-383.323425,-383.322481,-383.368246,35.913,-2029.857328074,-2042.3949578941,-2054.249857922,-1888.8704884811
gdb_36556,N#CCCC#CC1CO1,8.78245,0.47902,0.46884,3.7377,81.14,-0.2658,0.004,0.2698,2207.5931,0.122833,-400.709102,-400.699673,-400.698728,-400.746547,31.76,-1651.193924623,-1659.4983787291,-1668.387671223,-1545.1844366901
gdb_125515,Cc1ccn(n1)CC=O,4.38812,0.88382,0.79485,2.3128,77.04,-0.2378,-0.0365,0.2013,1434.7884,0.135179,-418.040545,-418.031586,-418.030641,-418.076244,31.041,-1710.230598852,-1719.717907423,-1729.200195922,-1596.1318924
gdb_46395,O=C1NCC1OC1CC1,3.59891,1.01128,0.86981,2.7733,73.74,-0.2333,0.0243,0.2576,1348.3772,0.14722,-439.073403,-439.064747,-439.063803,-439.107719,31.545,-1742.777608155,-1753.343604697,-1763.41951671,-1621.177659117
gdb_60280,CC(O)CC1OCCO1,3.80554,0.83188,0.80241,2.0059,75.56,-0.2549,0.0788,0.3336,1526.5696,0.181666,-461.363097,-461.353295,-461.352351,-461.399434,35.009,-1936.1488990681,-1948.661428528,-1960.516328556,-1795.812786308
gdb_74549,NC1=CC2=NCC3C1N23,3.65629,1.62486,1.38281,4.1482,76.23,-0.1936,-0.007,0.1866,939.8984,0.126938,-396.860369,-396.853631,-396.852687,-396.891075,27.669,-1585.240218687,-1595.232672003,-1604.122592006,-1474.641757437
gdb_86369,CC1OC(C)C1OC=N,2.41769,1.18543,0.91678,3.2421,78.35,-0.253,0.0194,0.2724,1338.0502,0.168721,-440.271491,-440.261539,-440.260595,-440.309278,34.988,-1866.7369910331,-1878.2668413991,-1889.528745422,-1733.944163962
gdb_70966,CC12CC3(OC1C23)C#C,4.30081,1.2299,1.12177,2.0181,79.74,-0.2324,0.0166,0.249,1117.6667,0.13402,-384.590334,-384.582414,-384.58147,-384.622331,31.41,-1725.270107055,-1735.4106524951,-1744.893568503,-1609.464576123
gdb_23607,ON=C1CNC1C1CN1,3.36293,1.0546,0.90942,2.8504,76.26,-0.2376,-0.0033,0.2343,1300.5501,0.148202,-435.162406,-435.153787,-435.152843,-435.196237,31.897,-1637.752681843,-1648.3412687091,-1658.417180722,-1515.488200774
gdb_36494,N#CCC1NCC2OC12,4.10669,1.06973,0.92751,4.3526,72.27,-0.2357,0.0366,0.2722,1229.6916,0.137323,-418.000096,-417.992191,-417.991247,-418.033096,29.516,-1684.848487311,-1694.997190368,-1704.480106376,-1569.056134068
gdb_39641,C1CC=C(C1)C2COC2,4.19029,0.93489,0.87713,1.8114,85.26,-0.2314,0.0213,0.2528,1401.7227,0.184405,-387.083117,-387.074643,-387.073699,-387.117509,31.403,-2033.8106347741,-2047.157751204,-2059.012651232,-1892.766064353
gdb_28549,Cc1ccc(n1C=O)C,2.32331,1.73332,1.00503,2.2896,83.08,-0.2098,-0.0309,0.1789,1165.3174,0.1477,-402.020179,-402.011491,-402.010547,-402.053224,32.395,-1846.0549219021,-1856.6014656651,-1866.677377678,-1723.9134325971
gdb_100373,CCC(C)(NC=O)C#N,2.51166,1.20742,1.03523,5.8329,76.52,-0.2655,0.0065,0.2721,1249.0113,0.157252,-419.250404,-419.240116,-419.239172,-419.28556,36.689,-1841.576390169,-1852.0068447671,-1862.675752785,-1713.765984558
gdb_109435,CCN1C(=O)CC1(C)C,1.77162,1.60958,1.09111,3.8843,83.77,-0.2369,0.0399,0.2768,1256.4654,0.192272,-404.391347,-404.381104,-404.38016,-404.426758,37.746,-2078.280942586,-2091.40592083,-2103.853816863,-1930.882216031
gdb_132798,c1cc(c(c(c1)N)F)N,2.2885,1.83673,1.02103,2.0068,77.64,-0.1935,0.0229,0.2164,1098.0348,0.125759,-442.099422,-442.091417,-442.090473,-442.131318,31.948,-1650.616616343,-1659.814015756,-1668.703935759,-1540.9041978011
gdb_16852,O=C1OC2CC2C=C1,4.19037,2.06313,1.54697,4.8697,63.87,-0.2595,-0.0477,0.2118,793.1692,0.108801,-382.567283,-382.561112,-382.560167,-382.597607,24.011,-1478.320215195,-1486.891360626,-1494.595288619,-1383.706918211
gdb_56508,CC(C#N)C(C)(O)C#C,2.60786,1.24771,1.04688,4.7727,77.94,-0.2823,0.0148,0.297,1198.7711,0.143571,-401.930914,-401.920519,-401.919575,-401.965746,38.011,-1790.040331017,-1799.5157169171,-1809.59162893,-1669.0202002951
gdb_40356,C1CC1C12CC(C1)OC2,3.69721,1.23246,1.14791,1.7543,81.29,-0.2349,0.0878,0.3227,1154.2197,0.184595,-387.054306,-387.046704,-387.04576,-387.086516,31.053,-2015.7314729751,-2029.6257772531,-2041.480677281,-1873.3176779161
gdb_75533,CC1=NCCNC(=O)O1,2.21677,1.76549,1.04593,3.3665,71.67,-0.2491,0.0064,0.2555,1127.1206,0.136685,-455.198455,-455.189954,-455.18901,-455.232158,31.075,-1672.6446922791,-1682.418772463,-1691.901688471,-1557.037454191
gdb_121047,CCOC1CCC(=O)C1,4.18742,0.7963,0.69878,2.5009,80.09,-0.2366,-0.0163,0.2203,1639.8301,0.181391,-424.259921,-424.250432,-424.249487,-424.295149,34.644,-2008.0808832471,-2020.7904505331,-2032.644723052,-1867.304886678
gdb_21724,C(c1nc(no1)O)N,5.13371,1.43279,1.14367,3.8873,55.47,-0.2537,-0.0179,0.2358,975.5854,0.096696,-431.912818,-431.905539,-431.904595,-431.945024,25.769,-1248.991403564,-1255.976833752,-1263.088393249,-1161.320238647
gdb_32041,COC1=CN=CC(=N)N1,2.9087,1.40235,0.95197,3.557,80.29,-0.1928,-0.0379,0.1549,1181.9782,0.125944,-434.086651,-434.078667,-434.077723,-434.119504,29.845,-1590.5583574621,-1599.7683070551,-1608.658227058,-1481.0511343631
gdb_9936,CC1C(O)C1(O)C#N,3.20202,1.55576,1.42409,2.5665,63.13,-0.2593,-0.0024,0.257,932.0289,0.116875,-399.786947,-399.778379,-399.777435,-399.81979,30.793,-1467.2145609131,-1475.169492506,-1483.4670440131,-1367.188371295
gdb_44230,O=C1CC2N1CC21CO1,3.75953,1.28072,1.18949,2.4699,68.91,-0.2497,-0.0104,0.2394,1049.2298,0.124266,-437.845888,-437.838615,-437.837671,-437.877882,27.96,-1600.352517934,-1610.009253935,-1618.899173938,-1490.66645477
gdb_113694,OCC1OC1C(=O)CO,2.78853,0.93076,0.85188,1.8474,65.93,-0.2745,-0.0464,0.2281,1392.892,0.132917,-496.075229,-496.065674,-496.06473,-496.110735,33.598,-1619.5185253211,-1628.631211019,-1638.114127027,-1505.1468524541
gdb_107562,NC1=NCC2OC12CO,2.68698,1.63645,1.15301,1.7264,69.4,-0.2253,0.0193,0.2445,1053.6974,0.137187,-455.136668,-455.128603,-455.127659,-455.168998,31.342,-1633.872793696,-1643.920467804,-1653.403383812,-1517.403985751
gdb_38668,C1C2CC3N=COCC123,3.02103,1.81503,1.32453,2.1403,76.48,-0.2414,0.0286,0.27,968.0019,0.150678,-401.931084,-401.924203,-401.923258,-401.962231,27.802,-1790.147007547,-1801.827460073,-1811.902744577,-1666.81450616
gdb_97174,CN=C1C=CC=CCO1,3.49275,1.26056,0.97389,2.5952,88.76,-0.2239,-0.0555,0.1684,1218.4641,0.148645,-401.96105,-401.952782,-401.951838,-401.994145,30.955,-1808.950942241,-1819.761039784,-1829.836951797,-1686.840828386
gdb_19730,C1C2OC3C2C=CC13,4.05683,2.5679,2.27135,1.5913,67.01,-0.2325,0.0079,0.2405,672.5847,0.134178,-346.579663,-346.574497,-346.573553,-346.608517,22.636,-1622.422009464,-1633.401534437,-1642.292081949,-1513.77133615
gdb_105339,OCC1(CC2OC12)C#C,2.42589,1.4887,1.146,2.5321,73.69,-0.2548,0.0328,0.2876,1096.6759,0.133853,-421.741184,-421.732583,-421.731638,-421.774352,32.698,-1683.253986942,-1692.966571244,-1702.448859743,-1567.9272453771
gdb_11316,OC1CCC(C=O)=C1,5.3084,1.22212,1.0404,3.4392,69.78,-0.2508,-0.0595,0.1914,1086.8755,0.130347,-383.763012,-383.755261,-383.754317,-383.795366,28.161,-1600.7993043421,-1610.156091041,-1619.046638553,-1494.088888856
gdb_15399,OCCC1OC1C#C,3.87282,1.09336,0.92282,1.0846,67.63,-0.2614,0.0196,0.281,1228.4553,0.127804,-383.673545,-383.664778,-383.663833,-383.707549,30.984,-1544.657956639,-1553.3771941941,-1562.267114197,-1438.982931003
gdb_82824,CC1N2CC3CC1(C)C23,2.26944,1.95231,1.46155,1.5091,84.79,-0.1991,0.0844,0.2835,1029.8543,0.195296,-367.160726,-367.152622,-367.151678,-367.192636,33.07,-2070.24004226,-2084.7078897641,-2097.155785797,-1920.900430368
gdb_106348,OCC12CC(C1)(C2)C=O,4.9183,0.90151,0.87279,3.4348,78.05,-0.2435,-0.0245,0.219,1352.0261,0.158152,-422.97978,-422.970899,-422.969955,-423.013884,32.734,-1832.6325043921,-1843.9464916621,-1854.61539968,-1704.522149479
gdb_85349,OC1CC(=O)C=C1C#C,3.0349,1.24085,0.91312,4.1206,80.42,-0.2465,-0.0771,0.1694,1204.1991,0.111203,-420.628652,-420.620276,-420.619332,-420.661961,31.117,-1612.981764068,-1621.058432407,-1629.355356405,-1511.1144630441
gdb_8675,CCC(C)(CO)C#N,2.63638,1.59265,1.29351,3.1774,71.18,-0.2825,0.0311,0.3136,1047.1858,0.163819,-365.084362,-365.074772,-365.073828,-365.118186,34.656,-1789.8357630831,-1800.7042189631,-1811.37375449,-1663.939259922
gdb_32658,CCn1cccc1NC,1.99112,1.62681,0.97331,2.2093,86.88,-0.1693,0.0599,0.2292,1279.1456,0.183634,-383.298827,-383.289361,-383.288416,-383.333354,35.302,-2008.2954913251,-2021.019491318,-2032.873763837,-1866.975444453
gdb_42407,O=C(NC1CC1)C1CO1,3.32136,0.99533,0.85708,2.4556,73.12,-0.2451,0.0129,0.258,1376.0079,0.147186,-439.074031,-439.06519,-439.064246,-439.108933,31.931,-1743.171683807,-1753.621591184,-1763.697503197,-1621.939455043
gdb_71621,OC12CC3C1COC3C2,2.91828,1.72398,1.58971,1.6485,73.39,-0.2389,0.0735,0.3123,927.2521,0.162133,-423.01674,-423.009912,-423.008968,-423.047471,28.942,-1855.8252370321,-1868.427500279,-1879.096408297,-1725.5982942621
gdb_41359,C1OC2C3CCC12CC3,2.65627,1.84249,1.65425,1.8105,80.42,-0.248,0.0761,0.3241,947.9973,0.186873,-387.055892,-387.049128,-387.048184,-387.086579,29.114,-2016.726702249,-2031.1468590691,-2043.001759097,-1873.357210983
gdb_121260,CCOC1CCC2NC12,3.94135,0.93672,0.83374,1.7335,82.93,-0.2294,0.078,0.3074,1473.1822,0.19532,-404.33106,-404.322088,-404.321144,-404.365379,33.895,-2040.450307503,-2054.372849686,-2066.820745719,-1892.36634112
gdb_133560,FC(F)(F)C12CN1CC2,2.94159,1.36977,1.24228,2.7808,57.43,-0.2548,0.0644,0.3192,1014.9355,0.10974,-548.270266,-548.262657,-548.261713,-548.302986,28.516,-1439.955569953,-1448.5122826771,-1456.809206675,-1337.4162067901
gdb_88111,CN1CC11COC=NC1,2.8541,1.46427,1.24798,2.7784,76.24,-0.2279,0.0265,0.2544,1075.5431,0.16057,-419.183124,-419.174949,-419.174005,-419.215837,31.141,-1799.3575846491,-1811.1139657641,-1821.782873782,-1670.014174551
gdb_111370,CNC1C2OC2C1C#N,2.24586,1.55175,1.09919,5.1295,72.84,-0.2334,0.0209,0.2543,1131.2942,0.135807,-417.963401,-417.954872,-417.953927,-417.997077,30.943,-1661.822044556,-1671.579181997,-1681.061470496,-1546.453887397
gdb_951,c1cc(cnc1)O,5.84547,2.69484,1.8445,3.3459,58.48,-0.2336,-0.0218,0.2118,635.5898,0.092899,-323.433551,-323.428186,-323.427242,-323.462458,20.718,-1286.321913974,-1293.621098662,-1300.140289663,-1206.579952781
gdb_74527,CC1=NC23CC(C2)C3O1,4.38,1.38959,1.28921,1.0834,77.07,-0.2473,0.012,0.2593,1031.2387,0.149138,-401.886551,-401.879542,-401.878598,-401.917722,28.521,-1762.20214925,-1773.8022806241,-1783.878192637,-1638.8847080791
gdb_101573,CCC(C)CC(=O)OC,4.37752,0.67384,0.6442,1.5026,83.31,-0.2676,0.018,0.2857,1864.3302,0.202975,-425.475335,-425.46399,-425.463046,-425.513164,39.509,-2142.912487059,-2156.2345031291,-2169.2753951671,-1990.3976796271
gdb_91750,OC1CC2CC1CC=C2,2.2166,1.89301,1.61542,1.4761,81.28,-0.241,0.0183,0.2593,978.1366,0.186711,-387.115553,-387.108216,-387.107272,-387.146995,30.929,-2054.164516698,-2068.2251108611,-2080.080010889,-1911.268794727
gdb_108971,OCC1=NC2C3CN1C23,4.11192,1.34197,1.19121,3.3812,71.45,-0.2377,-0.0079,0.2298,1046.4023,0.137645,-417.95023,-417.943051,-417.942107,-417.981916,28.17,-1653.557123517,-1664.1613981081,-1673.644314116,-1536.940223448
gdb_86063,CC1=C(CC(O)C1)C#C,2.48648,1.28296,0.95697,1.4246,88.26,-0.2234,-0.0172,0.2063,1268.4875,0.157669,-385.884634,-385.875334,-385.87439,-385.918454,35.281,-1909.6033858411,-1920.6550743491,-1931.323982367,-1781.5708420441
gdb_40003,C1OC11CC2CC(C1)O2,3.43798,1.41989,1.31775,2.6674,73.63,-0.2473,0.0802,0.3275,1024.6087,0.161302,-422.997939,-422.990908,-422.989964,-423.029275,28.932,-1844.027440323,-1856.5023192431,-1867.171227261,-1714.1801404981
gdb_79866,CC1C2C3CCC2C13C,2.75689,1.52556,1.32275,0.1745,89.52,-0.2727,0.0883,0.3611,1116.5236,0.207153,-351.13693,-351.12853,-351.127586,-351.169251,33.901,-2203.9120094401,-2219.0832945331,-2232.124186571,-2048.45292978
gdb_42667,O=C1C2C3COC1OC23,2.62831,1.98204,1.78433,3.6719,63.57,-0.2344,-0.0255,0.2089,833.7986,0.114971,-457.764754,-457.758465,-457.757521,-457.795428,25.126,-1561.7111412231,-1571.096793336,-1579.393717334,-1457.9343303121
gdb_94677,CC1CCC2(C)CC12O,2.38014,1.57957,1.16236,1.1416,85.23,-0.2454,0.0734,0.3188,1177.1719,0.205454,-388.30462,-388.29517,-388.294226,-388.33783,37.437,-2172.4631408871,-2186.9749140211,-2200.015806059,-2017.3058930561
gdb_78740,OC1C2C3C1NC23C=O,4.88536,1.13501,1.04746,3.3263,70.79,-0.2296,-0.0261,0.2035,1118.8583,0.124055,-437.809361,-437.801817,-437.800873,-437.841376,29.057,-1577.4314966911,-1586.918177753,-1595.808097756,-1467.758611216
gdb_60014,CC(O)CN(C)CC#N,3.0152,0.82644,0.75774,4.0957,80.83,-0.2494,0.0162,0.2657,1586.9071,0.180773,-420.404911,-420.394403,-420.393459,-420.440983,37.724,-1938.1883033181,-1950.257811424,-1962.112711452,-1797.581734179
gdb_123869,c1cnoc1N2CCC2,5.09317,1.09504,0.92725,4.2797,77.57,-0.2032,0.0158,0.219,1233.0432,0.137846,-417.982314,-417.974708,-417.973764,-418.015184,27.998,-1673.690122273,-1684.0264505211,-1693.509366529,-1557.81619286
gdb_107916,CCC12CC3C1C2C3C,3.58839,1.11108,1.04154,0.2632,89.71,-0.2381,0.0915,0.3295,1309.2162,0.205998,-351.117533,-351.108711,-351.107767,-351.150759,34.881,-2191.740217367,-2206.6466936621,-2219.6875857,-2036.8490333521
gdb_92172,OC1CC2OC3C2C13O,2.29478,2.08828,1.55785,1.1858,65.64,-0.2268,0.0681,0.2948,903.5164,0.136703,-458.916079,-458.908913,-458.907969,-458.947235,29.535,-1656.3263207341,-1666.938752942,-1676.42166895,-1539.481007389
gdb_101206,CC(CO)C1CC(=O)O1,3.48431,0.887,0.76218,2.9675,71.99,-0.2742,0.0088,0.283,1478.7354,0.157872,-460.190634,-460.181185,-460.180241,-460.225399,34.226,-1828.2694343151,-1839.2263689641,-1849.8952769821,-1700.317839179
gdb_81455,CC1C2CC1C1OC1C2,2.86226,1.55537,1.4224,1.702,80.54,-0.2595,0.0888,0.3483,1036.7585,0.185081,-387.074849,-387.067469,-387.066525,-387.106101,30.838,-2028.622390362,-2042.6560016381,-2054.510901666,-1885.6074416811
gdb_115048,CCC1C=CCC1OC,2.24444,1.28244,0.89237,1.0021,87.75,-0.2373,0.0234,0.2607,1400.6512,0.205571,-388.295853,-388.286061,-388.285117,-388.330754,36.319,-2166.9617694841,-2181.2589345401,-2194.299826578,-2012.8656393721
gdb_80710,CC1C2NC(C=C2)C1=O,2.3906,1.94297,1.51641,2.0563,75.22,-0.2148,-0.0226,0.1923,945.4994,0.149948,-401.959029,-401.951711,-401.950767,-401.990555,29.321,-1807.682746552,-1819.088977645,-1829.164889658,-1684.588071076
gdb_10755,CC(O)(C=O)C1CO1,3.0078,1.70715,1.45827,3.8882,60.83,-0.2522,-0.0299,0.2223,917.6512,0.126521,-420.853956,-420.84509,-420.844146,-420.887693,31.218,-1521.191630075,-1529.84811673,-1538.738664242,-1415.0930358641
gdb_122146,CCOCC(CO)CO,3.27639,0.67582,0.58723,2.7904,79.68,-0.2494,0.0648,0.3142,1937.8172,0.203786,-462.548446,-462.537259,-462.536315,-462.585677,39.505,-2052.1144447951,-2065.5349797781,-2078.5758718161,-1898.968363309
gdb_41722,C1CC2C3COC2C1O3,3.29724,1.72978,1.72216,1.7795,72.83,-0.2303,0.0865,0.3167,894.9241,0.163734,-423.037852,-423.031614,-423.03067,-423.068117,26.684,-1869.0732070401,-1882.0457005971,-1892.714608615,-1738.553845076
gdb_131697,OCC1=NC(=N)NN=C1,2.97312,1.32771,0.9231,4.4865,74.08,-0.2247,-0.0673,0.1575,1191.645,0.113462,-450.111749,-450.10359,-450.102646,-450.145217,29.519,-1457.703407,-1465.914362265,-1474.211286263,-1354.959475903
gdb_22870,ON=C1COC(=N)C1O,3.13444,1.28172,0.94147,2.4072,66.53,-0.2653,-0.0237,0.2416,1167.9164,0.111896,-491.044266,-491.035874,-491.03493,-491.077835,30.683,-1439.556474229,-1447.621219897,-1455.918143895,-1336.980088035
gdb_106027,COC12C3CN(C13)C2=O,2.74863,1.68686,1.29581,4.0676,68.64,-0.2359,-0.0058,0.2301,994.8365,0.123563,-437.813113,-437.805348,-437.804404,-437.845737,28.809,-1579.785910459,-1589.1339120321,-1598.023832035,-1470.4951779651
gdb_93782,CC1CC(=O)C(C)CO1,2.34845,1.39743,1.07134,1.8593,79.13,-0.2374,-0.0147,0.2227,1221.4869,0.182365,-424.264096,-424.254965,-424.254021,-424.297789,34.633,-2010.7007333221,-2023.6349488301,-2035.4898488581,-1868.9615104381
gdb_423,CC1NCC1=O,4.90898,3.93292,2.38617,2.556,50.49,-0.2421,-0.0238,0.2182,545.7113,0.107628,-286.484904,-286.478789,-286.477845,-286.514513,21.712,-1222.051814685,-1229.768292858,-1236.881107373,-1138.506521443
gdb_58650,CC(C)C1(CC1O)C#N,1.81833,1.51593,1.15929,4.5346,79.75,-0.278,0.0318,0.3098,1198.554,0.168781,-403.154814,-403.144702,-403.143758,-403.189443,37.258,-1930.1969762031,-1941.6270526381,-1952.888956661,-1795.6784993821
gdb_84012,CC1C2OCCCC12C,2.03576,1.63246,1.36668,1.3436,85.24,-0.2351,0.0823,0.3175,1135.7526,0.20671,-388.289788,-388.280695,-388.279751,-388.323078,35.497,-2163.155927399,-2177.891721246,-2190.932613284,-2008.048880288
gdb_83209,CC1C2COC(C#N)C12,2.59043,1.5377,1.27367,4.7551,75.24,-0.2741,0.0165,0.2906,1049.6326,0.148788,-401.95116,-401.943055,-401.942111,-401.983808,30.641,-1802.7448782311,-1813.6572597411,-1823.733171754,-1680.354267853
gdb_53606,CC#CCC1COC1=O,3.65825,0.8384,0.70985,3.7451,76.85,-0.2499,0.0082,0.2582,1573.4978,0.134449,-421.828148,-421.818656,-421.817712,-421.864781,32.186,-1737.8246796181,-1746.9781534011,-1756.461069409,-1624.6722567381
gdb_125216,CC1=CC(=N)NN=C1C,2.98383,1.38694,0.95804,2.6971,86.07,-0.2025,-0.0429,0.1596,1218.9281,0.148735,-398.158735,-398.15021,-398.149266,-398.191585,32.584,-1772.124949067,-1782.773149288,-1792.849061301,-1649.500905341
gdb_114144,CCC1CC2(NC12)C#N,4.88587,0.89574,0.82694,3.6562,82.49,-0.2508,0.0108,0.2616,1417.5781,0.159826,-382.047297,-382.038561,-382.037617,-382.080865,32.712,-1850.800772469,-1862.2057485441,-1872.874656562,-1722.2499062381
gdb_70099,CC12NC1C=CC21CO1,2.49905,1.90845,1.34465,1.3655,77.17,-0.2367,-0.0028,0.234,988.1631,0.147819,-401.910419,-401.902674,-401.901729,-401.942231,30.793,-1777.179534062,-1788.3178188121,-1798.393103316,-1654.26432616
gdb_79608,CC1C2C3NC3C(=O)N12,2.25225,1.96737,1.524,4.4156,72.13,-0.2383,-0.0149,0.2234,942.9715,0.137313,-417.9737,-417.966262,-417.965317,-418.005475,29.033,-1668.2847597471,-1678.726509507,-1688.2087980061,-1551.723707979
gdb_42540,O=C1C2C3C1NC23C#C,4.6294,1.21944,1.13001,4.0459,73.69,-0.2312,-0.0132,0.218,1050.1115,0.100215,-399.450989,-399.443853,-399.442909,-399.482502,28.054,-1489.56831402,-1497.534540775,-1505.238468768,-1393.207404471
gdb_84198,CC1C=C(CC1=O)C=O,3.32739,1.07671,0.85234,3.4475,77.97,-0.2517,-0.0679,0.1837,1317.0516,0.134312,-421.8777,-421.868993,-421.868049,-421.911716,31.439,-1768.9190055861,-1778.5650739341,-1788.047989942,-1654.1243916531
gdb_117769,CCCC(C)(OC)C#C,2.16415,1.03094,0.95343,0.8928,88.21,-0.2559,0.0414,0.2973,1458.5837,0.201413,-388.25406,-388.242602,-388.241658,-388.290454,41.658,-2140.736285847,-2153.988020909,-2167.028912947,-1987.5770266721
gdb_85935,CC1(C)CC(O)C(O)C1,2.5164,1.2361,1.0789,2.4823,80.33,-0.2484,0.0473,0.2957,1261.4548,0.205304,-425.444119,-425.434394,-425.43345,-425.478186,38.326,-2123.3241661151,-2137.6627467651,-2150.703638803,-1968.4486698251
gdb_81146,CC1N2CC1(CC2)C#N,2.51286,1.62944,1.21767,3.0509,79.66,-0.2476,0.0197,0.2673,1070.7012,0.16171,-382.057491,-382.049609,-382.048665,-382.089651,30.985,-1857.1975992151,-1869.138467976,-1879.807375994,-1727.763200312
gdb_81087,OC1C2CC1(C=O)C2=O,1.99839,1.7499,1.17184,2.7487,67.86,-0.254,-0.0439,0.2101,1049.5299,0.1107,-457.723424,-457.715227,-457.714283,-457.756562,29.936,-1535.7761942531,-1543.9645591941,-1552.261483192,-1433.545565518
gdb_117402,CNCC(=O)OC=NC,5.81117,0.6176,0.596,0.7742,78.46,-0.232,-0.0202,0.2118,1923.1068,0.156746,-456.361818,-456.351289,-456.350345,-456.398674,35.709,-1774.8138251321,-1785.092422552,-1795.76133057,-1647.814161149
gdb_41928,C1CC2CCC=CC2=C1,3.29586,1.44122,1.05241,0.4049,94.6,-0.2059,-0.0111,0.1948,1172.1684,0.186507,-350.00033,-349.992926,-349.991982,-350.031943,30.47,-2118.5368999541,-2132.5560785231,-2144.410978551,-1976.0045056941
gdb_2506,CNC(C#C)C#N,3.27325,2.28069,1.41652,4.2783,59.99,-0.2564,0.0002,0.2566,823.8423,0.100469,-303.453218,-303.445456,-303.444512,-303.48515,26.903,-1286.392194982,-1293.075793341,-1300.187980347,-1201.810884381
gdb_27936,C(=O)c1c([nH]c(n1)O)N,2.48436,1.41011,0.90125,6.3396,69.93,-0.2048,-0.0235,0.1813,1187.7647,0.101859,-470.054555,-470.046393,-470.045449,-470.087177,30.26,-1434.084595749,-1441.405115743,-1449.1090437361,-1337.547356171
gdb_14464,CC12OC3CC1C2C3,3.72357,2.17401,2.15651,1.2828,69.92,-0.2265,0.0967,0.3232,762.942,0.156451,-347.81453,-347.808267,-347.807323,-347.844442,26.126,-1769.460545853,-1781.528798941,-1791.605338463,-1648.102815289
gdb_2422,CC12NC3C1OC23,4.44562,3.39205,2.48428,1.4736,56.94,-0.2351,0.0602,0.2954,581.4334,0.113398,-324.460752,-324.455096,-324.454152,-324.489828,22.282,-1303.048166369,-1311.9418514261,-1319.647034437,-1210.041292425
gdb_41090,C1OC2C3CC4OC3C124,3.3979,1.81235,1.65116,0.6459,71.74,-0.2466,0.0443,0.2909,860.693,0.137224,-421.685123,-421.678949,-421.678004,-421.715307,26.256,-1648.075204893,-1659.3107535381,-1668.793042037,-1530.875976472
gdb_47281,C1CC(=O)C=CC(=O)C1,3.07146,1.25538,0.92329,1.6351,77.91,-0.2591,-0.0952,0.164,1211.1163,0.136913,-421.874834,-421.866798,-421.865854,-421.908551,29.78,-1767.1205647921,-1777.1876916791,-1786.670607687,-1652.1383256681
gdb_123292,C#Cc1cnoc1C#C,2.01193,1.88726,0.9738,2.7403,80.49,-0.2428,-0.0627,0.1801,1103.1063,0.07605,-398.277849,-398.270232,-398.269288,-398.310113,28.362,-1381.264025674,-1387.1513151121,-1393.669251095,-1298.7453371561
gdb_24232,C1C2NC2C2=C1NC=N2,3.96664,1.5918,1.23772,3.4643,74.35,-0.2052,0.0316,0.2367,972.3022,0.129243,-396.937138,-396.930828,-396.929884,-396.967661,25.869,-1633.413457108,-1643.6744842761,-1652.564404279,-1522.7001617111
gdb_24844,c1nc(=O)c(=O)nco1,2.53361,1.87276,1.33686,5.419,58.91,-0.2604,-0.0823,0.178,897.6543,0.065982,-488.715688,-488.708705,-488.707761,-488.747604,24.668,-1234.0560618551,-1239.450756728,-1245.375696706,-1157.184326828
gdb_61229,OC(CC#N)C1(O)CC1,3.45286,0.96713,0.84554,4.3369,72.66,-0.2705,0.0308,0.3013,1358.7602,0.145369,-439.078025,-439.068396,-439.067451,-439.112758,35.44,-1745.6779547531,-1755.633385038,-1765.708669542,-1624.339676968
gdb_47363,O=C1CC(OCO1)C#N,2.68786,1.40746,1.19324,3.4003,61.43,-0.2867,-0.0251,0.2616,1033.9061,0.101789,-473.859529,-473.851875,-473.85093,-473.892479,27.425,-1472.5791353541,-1480.219057429,-1487.9223579131,-1376.607908894
gdb_115162,CCC1OCC(=O)C1C,3.07105,1.1336,0.91935,2.0441,78.83,-0.2371,-0.0229,0.2142,1331.5999,0.181472,-424.258987,-424.249482,-424.248538,-424.293441,35.127,-2007.4947898411,-2020.194316983,-2032.049217011,-1866.233101306
gdb_105547,OCC1(COC1)C1CN1,2.46107,1.38745,1.08025,3.57,74.05,-0.244,0.0635,0.3075,1175.2095,0.171094,-440.218518,-440.209473,-440.208529,-440.25252,33.493,-1833.4959567761,-1845.594957805,-1856.856861828,-1698.32800814
gdb_46614,C1C2=C(COC2)C(=O)N1,3.15079,1.50502,1.03837,4.1472,71.78,-0.2442,-0.0269,0.2173,1087.3976,0.126375,-437.925827,-437.918181,-437.917237,-437.95856,27.827,-1650.5149598851,-1659.937635029,-1668.827555032,-1541.292625872
gdb_46103,N=C1CCC(CC#N)O1,3.06978,1.12293,0.90073,4.9887,73.84,-0.2712,0.014,0.2852,1271.4964,0.137304,-418.048908,-418.040624,-418.03968,-418.082707,30.233,-1715.478456619,-1725.389333765,-1734.872249773,-1600.1874830671
gdb_90048,CN1CC23CC(O)(C2)C13,3.11568,1.39364,1.17401,1.1451,81.81,-0.2103,0.0747,0.285,1123.3202,0.170331,-403.013308,-403.005146,-403.004202,-403.045427,32.809,-1841.400687649,-1854.0544066341,-1865.316310657,-1705.3071632381
gdb_105131,CNC1(CC1C#C)C#N,2.39601,1.26918,0.99785,4.5211,81.25,-0.239,0.0011,0.2401,1227.2962,0.134014,-380.822106,-380.812632,-380.811688,-380.856398,34.655,-1709.8340131641,-1718.9987821091,-1728.481698117,-1595.108425221
gdb_39201,C1OC2C=CC3C1OC23,2.71844,2.23358,1.8849,2.3565,70.25,-0.2327,-0.0065,0.2262,812.0611,0.139697,-421.800209,-421.794347,-421.793403,-421.83005,25.322,-1720.2927056671,-1731.7240371201,-1741.206953128,-1602.8782416591
gdb_92927,CC1CC=CC(C1)C=O,2.69337,1.15718,0.90237,3.0426,85.47,-0.2364,-0.0264,0.21,1343.3106,0.18262,-387.123498,-387.114444,-387.1135,-387.157707,33.974,-2059.150075703,-2072.1332369131,-2083.988136941,-1917.9906711351
gdb_7245,[O-]C(=O)C(=N)NC=[NH2+],4.41397,1.25526,1.00157,9.4088,61.43,-0.2532,-0.0547,0.1985,1084.4478,0.095313,-431.95542,-431.947313,-431.946368,-431.988488,28.301,-1275.724541982,-1282.190394718,-1289.301326706,-1188.594289823
gdb_8835,CC(C=O)C(=O)CO,2.77274,1.54475,1.11479,3.2568,62.55,-0.2685,-0.0613,0.2071,1063.7167,0.126591,-420.900013,-420.890719,-420.889775,-420.934912,31.457,-1550.0928120881,-1558.480724891,-1567.371272403,-1444.723383335
gdb_59452,CC(O)C1NC1C(N)=O,2.79829,1.14074,0.90076,4.9889,72.52,-0.2299,0.028,0.2579,1310.944,0.158896,-456.347879,-456.338295,-456.337351,-456.382597,35.664,-1766.066977181,-1776.938570606,-1787.607478624,-1637.725698956
gdb_67973,CC12CC(=O)C3C1CC23,3.07684,1.6253,1.23238,3.2471,79.59,-0.2303,-0.009,0.2213,1037.4928,0.160437,-385.879459,-385.872145,-385.871201,-385.910881,29.931,-1906.356026766,-1918.653948148,-1929.322856166,-1776.8187163871
gdb_107184,CCC12OC1C1C2N1C,3.30521,1.17114,1.02077,2.9201,79.67,-0.2083,0.0587,0.267,1268.4803,0.168432,-403.045377,-403.036531,-403.035587,-403.078798,33.976,-1861.52427377,-1873.7487765991,-1885.010680622,-1726.247766077
gdb_109633,COC1C(C)C1(O)C#C,2.09078,1.34931,1.04013,2.268,80.01,-0.2221,0.033,0.2551,1252.4926,0.155077,-422.95892,-422.948565,-422.947621,-422.994092,37.559,-1819.542666652,-1829.931705656,-1840.6006136741,-1692.1024913511
gdb_36619,N#CCCC12CCC1O2,5.53383,0.75721,0.72678,4.3225,76.98,-0.2635,0.0348,0.2982,1541.4622,0.147218,-401.931368,-401.922771,-401.921827,-401.965564,31.418,-1790.3252201031,-1800.9288671851,-1811.004779198,-1668.905993657
gdb_20704,Cc1c(=O)[nH]ncn1,3.3937,2.39892,1.41759,0.9658,63.21,-0.2477,-0.0756,0.172,811.9164,0.097287,-394.820159,-394.813471,-394.812527,-394.85112,24.454,-1327.522899896,-1334.879815412,-1341.991374909,-1239.326509946
gdb_52775,CC#CC1(C)C2CCN12,2.50946,1.22935,0.9508,1.8609,88.79,-0.219,0.0436,0.2626,1332.1535,0.169513,-365.949046,-365.939449,-365.938505,-365.984613,34.943,-1937.7515570541,-1949.5054281331,-1960.767332156,-1804.0777073471
gdb_23104,ON=C1CNCC1C#N,2.05606,1.5432,0.92642,4.1141,72.5,-0.2494,-0.0157,0.2337,1203.7695,0.125505,-434.033906,-434.025551,-434.024607,-434.067419,30.644,-1557.460395257,-1566.4375390111,-1575.327459014,-1448.367328098
gdb_47064,O=C1NCC2CCC2O1,3.06622,1.52998,1.26606,4.7935,71.04,-0.2531,0.0463,0.2994,1025.7895,0.150957,-439.125919,-439.11855,-439.117606,-439.158137,28.654,-1775.7318707991,-1787.105471424,-1797.181383437,-1652.8154078791
gdb_64583,OC1(C=O)C2CC=CC12,3.93809,1.19482,1.18353,2.4183,76.95,-0.2277,-0.0344,0.1933,1090.0413,0.135773,-421.83258,-421.824832,-421.823888,-421.864733,30.169,-1740.6057995061,-1750.853648985,-1760.336564993,-1624.642136306
gdb_39612,C1N=COC11CN=CO1,4.31826,1.32447,1.32168,0.2471,64.6,-0.266,0.0022,0.2682,975.2196,0.114949,-453.976684,-453.969938,-453.968994,-454.008199,25.606,-1533.824013754,-1542.922266745,-1551.219190743,-1430.214747746
gdb_37190,C1OC2C3NC12C1OC31,3.5658,1.75814,1.63329,2.6852,66.55,-0.2398,0.055,0.2948,851.4345,0.126448,-437.746935,-437.741043,-437.740099,-437.776847,25.321,-1538.2586198571,-1548.7819457871,-1557.67186579,-1427.266082955
gdb_80418,CC12CC(O1)C(O)C2O,2.63375,1.7474,1.31648,2.4865,70.12,-0.2475,0.0722,0.3197,1009.4524,0.159617,-460.1456,-460.137546,-460.136602,-460.177635,32.394,-1800.0101940091,-1811.842503713,-1822.511411731,-1670.345499303
gdb_57486,CC(C)(C)C1COCO1,2.84831,1.18734,1.05928,1.2327,80.91,-0.2491,0.0734,0.3225,1272.8749,0.204724,-425.434985,-425.425081,-425.424137,-425.469558,37.218,-2117.5924989091,-2131.8187554481,-2144.859647486,-1963.0345221731
gdb_59988,CC(C)CC(C)C1CC1,2.23231,0.97297,0.81105,0.1304,96.1,-0.2702,0.0825,0.3527,1628.59,0.250434,-353.558447,-353.547225,-353.546281,-353.594806,42.17,-2467.732480765,-2484.6871464361,-2500.100022494,-2288.0653589031
gdb_37226,C1OCC2C3OC3C2=C1,3.64075,1.49933,1.21578,1.3268,74.4,-0.2442,0.0029,0.2472,1011.3261,0.137447,-421.766662,-421.759834,-421.75889,-421.797768,27.423,-1699.2416612441,-1710.066819003,-1719.549735011,-1582.6209961211
gdb_106704,CCC12CC1(O)C1CC21,2.41911,1.47375,1.18502,1.2223,82.54,-0.2421,0.0786,0.3207,1162.06,0.181904,-387.047677,-387.038763,-387.037819,-387.081122,34.759,-2011.5717158141,-2024.6427282841,-2036.497628312,-1869.9328943701
gdb_91123,CC1OC2C3CCC2C13,3.75379,1.39004,1.31231,1.5259,81.32,-0.2273,0.0935,0.3208,1072.6461,0.18573,-387.089414,-387.082216,-387.081272,-387.120614,30.006,-2037.762058947,-2051.909876861,-2063.764776889,-1894.714479798
gdb_82292,CC1(C)CC2NC2C1O,2.39364,1.61572,1.31695,2.8802,80.42,-0.2414,0.0659,0.3072,1091.4666,0.19513,-404.339922,-404.331228,-404.330284,-404.372583,35.302,-2046.011292261,-2060.1082819461,-2072.556177979,-1896.8869159561
gdb_67353,NC12C3OC1C3NC2=O,2.98986,1.92402,1.34899,2.5815,64.69,-0.2354,-0.0005,0.2349,901.2552,0.113623,-453.897696,-453.89071,-453.889766,-453.928727,28.183,-1484.258332862,-1493.205983693,-1501.502907691,-1380.345352498
gdb_72637,CC12COC1(C)C2C=O,2.29809,1.32475,1.15018,3.4926,78.74,-0.2385,-0.022,0.2166,1177.8387,0.156446,-423.002762,-422.99349,-422.992545,-423.036588,34.186,-1847.0539162301,-1858.122547481,-1868.79082799,-1718.769113815
gdb_2831,CCC1NC1C#C,5.01798,1.67473,1.39567,1.6197,67.52,-0.2449,0.0377,0.2826,895.0158,0.135708,-288.583008,-288.575292,-288.574347,-288.614887,28.157,-1516.098139522,-1525.476889036,-1534.367436548,-1411.735235205
gdb_62704,CC1(C)C2C3OCC1C23,2.79925,1.69842,1.50383,1.4956,80.52,-0.2247,0.0893,0.314,997.8754,0.183534,-387.066064,-387.058299,-387.057355,-387.097538,32.25,-2023.109723797,-2036.901744108,-2048.756644136,-1880.234082114
gdb_81937,CC1=C(C)C(O)C2NC12,2.12441,1.83265,1.1181,2.4796,81.42,-0.2228,0.0158,0.2386,1137.9804,0.171099,-403.140502,-403.131574,-403.13063,-403.173735,34.229,-1921.2160673951,-1933.3891144861,-1944.651018509,-1785.8215880101
gdb_40738,C1OC1C1OC2CC2O1,4.20787,1.17357,1.10751,2.3355,67.26,-0.2498,0.0853,0.3352,1122.6707,0.135658,-458.90487,-458.897338,-458.896394,-458.937674,28.438,-1649.2925723531,-1659.675336267,-1669.158252275,-1533.4813938401
gdb_14040,C1CC2(C1)COC=N2,4.78767,1.63562,1.5247,1.3834,68.48,-0.2428,0.0217,0.2645,878.3175,0.14422,-363.867679,-363.860816,-363.859872,-363.899315,25.963,-1654.2078503501,-1665.0104177851,-1674.493961302,-1540.3093192691
gdb_112002,COC1C=CC2C(O)C12,2.76087,1.48603,1.24714,2.4046,76.58,-0.2241,0.0035,0.2276,1081.8229,0.159653,-422.999884,-422.991608,-422.990664,-423.032614,32.01,-1845.2479453281,-1856.941575543,-1867.610483561,-1716.2753930491
gdb_51,c1cnc[nH]1,9.77329,9.41192,4.7946,3.6193,39.13,-0.2253,0.0332,0.2585,283.6817,0.071145,-226.160842,-226.157088,-226.156144,-226.187104,13.371,-910.962345408,-916.605533845,-921.346991849,-854.448257359
gdb_129391,c1(c(n[nH]n1)N)C(=N)N,2.78816,1.56086,1.01403,2.7871,70.41,-0.2248,-0.0246,0.2003,1093.9626,0.116895,-446.321341,-446.313493,-446.312549,-446.353714,29.947,-1428.349163489,-1436.754646544,-1445.051570542,-1324.557919871
gdb_66108,CC1(OCC2CC12)C#N,2.6447,1.52755,1.35807,3.9505,75.16,-0.2791,0.0244,0.3035,1030.7943,0.148059,-401.959287,-401.951173,-401.950229,-401.991659,31.346,-1807.8446438741,-1818.751377803,-1828.827289816,-1685.2808410121
gdb_69436,CC12CCC(C#N)C1N2,3.73154,1.15014,0.99655,4.56,79.51,-0.2586,0.0296,0.2883,1219.2389,0.160963,-382.084796,-382.076479,-382.075535,-382.117597,31.94,-1874.33173246,-1885.9996348061,-1896.668542824,-1745.2995668261
gdb_107309,CCC12CC1N=C(C)O2,3.06761,1.27741,1.02466,1.4534,79.8,-0.2343,0.0257,0.26,1242.9995,0.170425,-403.167974,-403.159075,-403.158131,-403.201553,33.596,-1938.4549946431,-1950.646239495,-1961.908143518,-1803.2776333721
gdb_20993,Cn1c(nnc1N)N,3.52507,2.11735,1.34412,5.1772,63.55,-0.2019,0.046,0.2479,874.8586,0.121142,-392.178125,-392.170211,-392.169267,-392.210016,28.777,-1390.932056837,-1399.296124298,-1407.593675805,-1289.588098319
gdb_7173,OCCC(O)CC#C,6.77141,0.79679,0.74647,0.8258,70.45,-0.2566,0.0463,0.3029,1479.2919,0.150422,-384.896658,-384.886766,-384.885822,-384.931725,34.831,-1684.320752242,-1694.1111476601,-1704.187687182,-1565.941806901
gdb_26583,Cc1c(c(=O)[nH]cn1)N,2.40286,1.85415,1.05445,1.3439,77.22,-0.1996,-0.0251,0.1744,1080.79,0.12651,-434.149561,-434.141487,-434.140543,-434.182002,30.752,-1630.034948652,-1639.188422435,-1648.078342438,-1520.269191845
gdb_126878,CCN=c1[nH]c(n[nH]1)O,5.17718,0.88111,0.80727,1.7872,73.49,-0.1916,0.0429,0.2345,1420.944,0.136684,-451.337202,-451.328265,-451.327321,-451.371364,32.778,-1598.834573663,-1608.334432414,-1617.817348422,-1483.1551720401
gdb_91804,CC1CC2CC2(C)C1O,2.52167,1.40668,1.20641,1.4247,84.94,-0.2527,0.0672,0.3199,1188.1172,0.205958,-388.296693,-388.287413,-388.286468,-388.330069,36.779,-2167.4888770441,-2182.1073267081,-2195.147591237,-2012.4357957071
gdb_9305,CCCN=C(C=O)N,6.14142,0.86066,0.81506,2.7728,74.35,-0.2427,-0.0595,0.1832,1423.737,0.152398,-381.142295,-381.132911,-381.131966,-381.177096,32.988,-1677.585070636,-1687.693613117,-1697.76952513,-1558.679017735
gdb_125642,Cc1c2cn[nH]c2[nH]n1,3.52447,1.58571,1.10113,2.0277,72.68,-0.2227,0.0066,0.2293,1033.6961,0.115913,-413.00159,-412.994063,-412.993119,-413.033465,28.023,-1525.253495832,-1533.861664294,-1542.158588292,-1421.76596657
gdb_68646,CC12OC(OC1=O)C=C2,2.47855,2.12117,1.59016,3.5272,63.72,-0.2583,-0.0367,0.2216,871.951,0.112848,-457.79069,-457.783704,-457.78276,-457.821856,27.545,-1577.9862146471,-1586.934492987,-1595.2314169851,-1474.5181381641
gdb_133876,C1C2C3C4C5C2C13CN45,3.59419,2.11325,1.87425,1.5614,77.39,-0.2346,0.0878,0.3224,802.5517,0.152397,-364.732075,-364.726719,-364.725775,-364.761334,24.517,-1801.9429217291,-1814.5809529891,-1824.656865002,-1677.681707022
gdb_100997,CCC(C)C1(C)COC1,2.56554,1.02452,0.95238,1.9833,87.93,-0.2419,0.0679,0.3098,1439.9416,0.227207,-389.479969,-389.469203,-389.468259,-389.515948,39.727,-2282.153596614,-2297.6166733921,-2311.84355744,-2115.3629594321
gdb_29024,Cc1cccccc1=O,2.6534,1.61729,1.01096,3.7467,89.88,-0.229,-0.0734,0.1557,1141.975,0.137852,-384.747163,-384.739387,-384.738443,-384.779611,29.724,-1823.6817160161,-1833.9126227521,-1843.39553876,-1708.1591916431
gdb_124738,CC([NH3+])C1=NOC=C1[O-],2.55025,1.52738,0.98884,3.6468,70.88,-0.2186,-0.0042,0.2144,1160.0445,0.136993,-455.134939,-455.126694,-455.12575,-455.167804,31.475,-1632.787830635,-1642.722553123,-1652.2054691311,-1516.6547400051
gdb_68966,CC12CC1(N=CO2)C#C,2.67269,1.66342,1.26839,2.0138,75.27,-0.2415,0.0081,0.2496,1010.894,0.122996,-400.715783,-400.707727,-400.706783,-400.74804,31.096,-1655.386312252,-1664.552336215,-1673.442256218,-1546.121307627
gdb_24820,C#Cc1c[nH]ccc1=O,3.03592,1.4952,1.00181,6.5692,81.84,-0.215,-0.0331,0.1818,1098.3181,0.102255,-399.574695,-399.567144,-399.566199,-399.606691,29.0,-1567.194942374,-1574.900752894,-1582.604053378,-1471.137119672
gdb_68879,CC12CC1(O)C1CCC21,2.31099,1.76476,1.38183,1.0719,82.23,-0.2407,0.0789,0.3196,1052.7862,0.182534,-387.05385,-387.045296,-387.044352,-387.086462,33.947,-2015.4453288711,-2028.7422445811,-2040.597144609,-1873.28379243
gdb_69607,CC12CC1C1(CN21)C#C,3.30575,1.25886,1.20202,1.5047,84.08,-0.2179,0.019,0.2369,1125.1755,0.145569,-364.696599,-364.688271,-364.687326,-364.729,33.152,-1779.6814124451,-1790.4544869571,-1800.529771461,-1657.3918310161
gdb_9760,COC1(C)OCC=C1,3.47017,1.74257,1.61871,0.7881,69.38,-0.2495,0.0132,0.2627,904.6323,0.152315,-384.941654,-384.933417,-384.932473,-384.974085,30.573,-1712.5561472061,-1723.385070019,-1733.461609541,-1592.523088141
gdb_98692,COC(=O)C1CC1(C)C,3.27206,0.95455,0.90101,1.5053,81.6,-0.2642,0.0138,0.278,1434.8054,0.180331,-424.262179,-424.25194,-424.250996,-424.297475,37.082,-2009.4977985691,-2021.736734105,-2033.591634133,-1868.764472612
gdb_104724,C1C(CC1(CO)CO)O,2.69774,1.04824,0.92895,2.5652,74.22,-0.2563,0.0527,0.309,1339.0737,0.181828,-461.339428,-461.329807,-461.328862,-461.373664,36.765,-1921.2963885471,-1933.9224971361,-1945.7767696551,-1779.641879378
gdb_63690,CC1(O)CC1COC=N,4.74361,0.65789,0.6334,3.6458,79.81,-0.2575,0.025,0.2825,1791.1088,0.16822,-440.262619,-440.25233,-440.251386,-440.299136,36.639,-1861.169731185,-1872.4881110181,-1883.750015041,-1727.5799676841
gdb_2400,OC1CC11CCO1,5.3036,2.11392,1.86765,1.4581,57.47,-0.2244,0.0673,0.2918,717.7921,0.124295,-345.606939,-345.600104,-345.59916,-345.637704,25.285,-1406.7101431331,-1415.752547823,-1424.050726839,-1308.129734251
gdb_90654,CC1CC2C1C2(C)C=O,3.76519,1.00557,0.95968,3.3139,84.86,-0.2458,-0.0141,0.2317,1330.9049,0.181233,-387.082307,-387.073084,-387.072139,-387.116049,34.906,-2033.3023524841,-2046.1794646731,-2058.033737192,-1891.849901213
gdb_85190,CC1CC(=O)C1CC#C,2.65277,1.15684,0.89998,3.1288,81.75,-0.2376,-0.0194,0.2182,1328.2604,0.156457,-385.867295,-385.857745,-385.856801,-385.90225,35.131,-1898.7230072901,-1909.6178185481,-1920.286726566,-1771.402686208
gdb_37851,C1C2C3OC4C1C2OC34,2.66739,2.58908,2.01333,0.7997,68.2,-0.2468,0.0577,0.3045,768.5953,0.14071,-421.796169,-421.791003,-421.790059,-421.825391,23.565,-1717.7575693071,-1729.625647024,-1739.108563032,-1599.9546772281
gdb_80295,CC1C2NC(=O)OC12C,2.4085,1.61653,1.30844,4.7413,71.67,-0.2462,0.0507,0.2969,1052.8278,0.147534,-439.129905,-439.121345,-439.1204,-439.162864,32.256,-1778.2331216731,-1788.8593590791,-1798.9346435831,-1655.781642922
gdb_94779,OC1CCC2(NC12)C=O,3.56351,1.21608,1.03877,1.6268,73.26,-0.2586,-0.0376,0.221,1151.3309,0.148364,-439.080798,-439.072728,-439.071783,-439.113753,30.909,-1747.4180372101,-1758.351754026,-1768.42703853,-1624.9640484231
gdb_41584,C1OC2C1C1=CCOC21,3.50467,1.58422,1.41342,2.6039,74.16,-0.2261,-0.0053,0.2208,952.3876,0.137448,-421.75557,-421.748804,-421.74786,-421.786852,26.615,-1692.281331416,-1703.145394733,-1712.628310741,-1575.771107877
gdb_98186,CCC(=O)C(C)(O)CC,2.76921,0.96224,0.9225,2.4581,82.31,-0.2372,-0.0074,0.2298,1473.8478,0.201154,-425.459173,-425.447558,-425.446614,-425.496386,41.784,-2132.7706866011,-2145.9232752411,-2158.964167279,-1979.869333625
gdb_46208,O=C1CCC11C2COC12,3.06078,1.54093,1.21919,3.7143,74.14,-0.2277,-0.0211,0.2066,1035.6237,0.135444,-421.782245,-421.774612,-421.773668,-421.814707,29.033,-1709.0201339911,-1719.3401470051,-1728.823063013,-1593.2503710721
gdb_95410,CC1CCC(C)=CCO1,2.9956,1.14994,0.89943,1.3942,88.63,-0.2305,0.0183,0.2488,1387.3963,0.205967,-388.306278,-388.296886,-388.295942,-388.340157,36.285,-2173.5035508091,-2188.0517194651,-2201.092611503,-2018.766106499
gdb_34088,C#CC12CC3C(CC1)N23,3.33503,1.53643,1.31545,1.9248,81.05,-0.2368,0.0349,0.2717,1008.4621,0.149031,-364.749963,-364.742647,-364.741703,-364.781365,29.879,-1813.167802721,-1824.5759163411,-1834.651828354,-1690.2513398011
gdb_71216,OC12CC3C(OC13)C2=O,2.4727,2.08087,1.66272,2.6239,63.67,-0.2366,-0.0314,0.2052,851.8275,0.113084,-457.721117,-457.714415,-457.713471,-457.751927,27.025,-1534.3285309901,-1543.455021886,-1551.751945884,-1430.6370613031
gdb_58775,CC(C)C12CC1(C)OC2,2.5141,1.21995,1.15204,1.8094,85.68,-0.2231,0.0748,0.2979,1264.1022,0.203615,-388.263914,-388.253937,-388.252993,-388.29858,37.837,-2146.9197595331,-2161.1008354241,-2174.141727462,-1992.6761648061
gdb_133220,CCc1cnc(nn1)F,4.74939,1.00625,0.89368,3.7861,69.88,-0.2493,-0.0834,0.1659,1261.1866,0.112482,-458.113351,-458.105573,-458.104629,-458.146758,28.035,-1510.7530178601,-1519.203681563,-1527.500605561,-1408.366139384
gdb_130078,C1C=Cn2c1nc(n2)N,5.21117,1.33243,1.06919,2.026,74.94,-0.1982,-0.018,0.1802,1063.7333,0.11626,-413.023162,-413.016302,-413.015357,-413.054187,27.118,-1538.79011998,-1547.816836945,-1556.113133434,-1434.769208068
gdb_120182,COCC1C2OC1C2=O,5.17783,0.83742,0.81229,3.361,70.55,-0.2607,-0.0137,0.247,1428.8576,0.133818,-458.881523,-458.872944,-458.872,-458.915621,30.664,-1634.6421197301,-1644.367881721,-1653.850797729,-1519.6429378631
gdb_112766,CCC1CC(C)C1C#N,2.30339,1.21252,0.90792,3.9512,86.53,-0.2952,0.0329,0.3281,1387.5771,0.193721,-367.234114,-367.224166,-367.223222,-367.269221,36.531,-2116.291672752,-2129.6023936601,-2142.050289693,-1968.9582071331
gdb_93636,CC1COC(C#C)C1C,1.91157,1.59046,1.32779,1.5779,82.44,-0.255,0.0378,0.2928,1135.5114,0.181765,-387.06421,-387.054745,-387.053801,-387.098281,35.925,-2021.9463221111,-2034.6715771221,-2046.52647715,-1880.700321301
gdb_2953,OCC1COCO1,6.05336,1.89231,1.5841,1.2012,52.62,-0.257,0.08,0.3371,766.6366,0.126193,-382.77957,-382.772776,-382.771832,-382.810949,24.034,-1378.361796549,-1387.429301599,-1395.727480615,-1279.910654521
gdb_127034,CCOc1c(c[nH]n1)C,3.08514,1.10416,0.82566,1.4247,79.28,-0.2075,0.0364,0.244,1408.7459,0.159289,-419.234918,-419.225368,-419.224423,-419.270014,33.896,-1831.858785795,-1842.752342035,-1853.420622544,-1704.010729644
gdb_71777,OC12CN3C4CC1C2C34,3.18142,1.8408,1.61341,2.142,72.88,-0.2247,0.0722,0.2969,885.2648,0.150723,-401.929529,-401.923035,-401.922091,-401.959854,27.835,-1789.171231052,-1801.094529561,-1811.170441574,-1665.322917267
gdb_91156,CC1CC2C=CC(O)C12,2.20286,1.8376,1.28565,1.6677,82.47,-0.2384,0.0126,0.251,1068.6747,0.184215,-387.086063,-387.077877,-387.076933,-387.118509,32.966,-2035.6592762881,-2049.1871153101,-2061.042015338,-1893.3935733531
gdb_49388,O=CC1C2C3CCC3N12,2.54469,1.83558,1.42891,2.6881,75.63,-0.2303,-0.0326,0.1978,961.9827,0.147791,-401.866922,-401.85945,-401.858506,-401.898894,29.184,-1749.8847750891,-1761.1943697961,-1771.270281809,-1627.069968627
gdb_110673,COC1C2C3OCC1C23,3.11942,1.50958,1.34432,2.4699,74.33,-0.2226,0.0806,0.3032,1029.6514,0.160371,-422.980953,-422.97335,-422.972406,-423.013188,29.52,-1833.3685724491,-1845.4845162211,-1856.153424239,-1704.0854032151
gdb_16544,OC1C2CCC2C1=O,2.95338,2.26687,1.61945,1.9811,64.14,-0.2414,-0.0317,0.2097,822.0333,0.13028,-383.724265,-383.716895,-383.715951,-383.756131,27.321,-1576.4852131191,-1586.081080747,-1594.971628259,-1469.4685732411
gdb_3555,CN1C2C3CC1C23,5.05814,2.9732,2.64265,0.7476,63.57,-0.2047,0.0933,0.2979,600.1997,0.138147,-288.563768,-288.558038,-288.557094,-288.592862,23.084,-1504.024866362,-1514.64984875,-1523.541023771,-1397.91434948
gdb_64129,CC1(C)CCC(O1)C#C,2.81014,1.2775,1.12599,1.5216,83.55,-0.2496,0.0417,0.2913,1201.2562,0.180724,-387.075244,-387.065754,-387.06481,-387.10936,36.593,-2028.8702564171,-2041.5798237031,-2053.434723731,-1887.6524935121
gdb_132053,CC1=C(F)N=CNC1=N,2.35465,1.84848,1.04214,3.6646,73.06,-0.2162,-0.0371,0.1791,1061.492,0.113903,-458.145711,-458.138006,-458.137062,-458.177982,28.973,-1531.0592091,-1539.5556809601,-1547.8526049581,-1427.9594804
gdb_26741,c1nc(c(n1C=O)O)N,3.49929,1.29219,0.94844,3.0944,66.84,-0.2172,-0.0446,0.1726,1142.049,0.102045,-470.048927,-470.040835,-470.03989,-470.0816,29.435,-1430.552975097,-1437.917420721,-1445.620721205,-1334.047738478
gdb_49317,N=C1C=CC(=O)N1C=O,2.44763,1.87839,1.06278,5.9888,69.63,-0.2611,-0.1002,0.1609,1023.2807,0.090015,-452.811857,-452.804441,-452.803496,-452.844107,26.854,-1430.736207725,-1437.636924198,-1444.747228677,-1340.959122604
gdb_63511,CC1(C)CC11C2CC1C2,2.9544,1.28736,1.27689,0.0945,90.84,-0.2505,0.086,0.3365,1174.104,0.205577,-351.094133,-351.085368,-351.084424,-351.126877,35.273,-2177.056506767,-2191.9987510751,-2205.039643113,-2021.862863414
gdb_113834,CN1CC1C1NC1CO,4.08837,0.80262,0.7292,2.5514,80.65,-0.2251,0.0655,0.2906,1594.6003,0.182355,-420.333952,-420.324294,-420.32335,-420.369466,35.422,-1893.660892187,-1906.263782943,-1918.118682971,-1752.704173026
gdb_6465,CCC1(C)CC(=O)O1,3.70058,1.44453,1.3029,4.2568,67.89,-0.2693,0.0152,0.2845,1017.5859,0.1523,-384.986329,-384.977926,-384.976982,-385.019128,31.137,-1740.5901117811,-1751.3148681001,-1761.391407622,-1620.7879760281
gdb_127254,Cn1cc(c(n1)C#N)N,3.02437,1.3095,0.92008,6.5288,77.82,-0.2172,-0.0207,0.1965,1207.0073,0.114167,-413.021309,-413.012691,-413.011747,-413.055319,30.684,-1537.627345803,-1545.550901946,-1553.847825944,-1435.479548256
gdb_110842,CCC1C2CC(C)=CC12,2.58193,1.20179,1.05276,0.3207,91.57,-0.2142,0.0274,0.2415,1317.312,0.20622,-351.167999,-351.158774,-351.157829,-351.20194,35.643,-2223.4080865611,-2238.0616767291,-2251.101941258,-2068.965571481
gdb_51181,O=CNC12CC1CCC2,3.65778,1.11912,1.04533,3.6379,79.47,-0.2422,0.032,0.2741,1222.4876,0.17279,-403.179474,-403.171116,-403.170171,-403.213065,32.065,-1945.6713481431,-1958.202075364,-1969.463351878,-1810.50151698
gdb_70295,CC12CC1OC1(CC1)C2,3.52763,1.28274,1.17053,1.3271,82.28,-0.2159,0.0927,0.3086,1159.0274,0.182506,-387.071097,-387.062861,-387.061917,-387.103384,33.419,-2026.2679765941,-2039.7644401661,-2051.619340194,-1883.9024997281
gdb_79788,CN1C2C3CN4C3C1C24,3.84891,1.72406,1.59418,1.6828,77.37,-0.2211,0.0691,0.2902,906.7348,0.162568,-381.983696,-381.977331,-381.976387,-382.014068,27.053,-1810.89057256,-1823.783372474,-1834.452280492,-1680.334187565
gdb_26049,OC(C#C)C1=CC=CN1,3.38057,1.20516,0.91677,0.8629,77.14,-0.2065,0.0158,0.2223,1220.3812,0.124401,-400.740606,-400.732169,-400.731225,-400.774105,31.838,-1670.9629681591,-1679.889911193,-1688.779831196,-1562.477329712
gdb_60622,CC1NC1C([NH3+])C([O-])=O,3.01039,1.07192,0.84778,5.4118,71.82,-0.2482,0.0158,0.264,1358.0228,0.159413,-456.349564,-456.34007,-456.339125,-456.384547,34.669,-1767.124329846,-1778.0523990811,-1788.72067959,-1638.949341506
gdb_74742,CC1=CC2OC1C(=N)O2,2.53235,1.87403,1.40919,2.6737,69.78,-0.2532,-0.0189,0.2343,954.48,0.125596,-437.890433,-437.883309,-437.882365,-437.921942,27.964,-1628.3049063391,-1638.055141181,-1646.945061184,-1518.3145013101
gdb_108110,OCC12CC3CC1C2O3,3.51806,1.36499,1.31478,2.4838,73.73,-0.2248,0.0711,0.2959,1041.4238,0.161468,-423.019003,-423.011612,-423.010668,-423.050816,29.697,-1857.2452898991,-1869.494265579,-1880.163173597,-1727.697311867
gdb_70659,OC12CC1OCC2C#N,2.46066,1.5911,1.18682,2.0032,68.03,-0.2517,0.0208,0.2725,1039.5183,0.124655,-437.876078,-437.86823,-437.867285,-437.908405,30.032,-1619.2970146441,-1628.59293297,-1637.482225464,-1509.8199119771
gdb_4007,CCCC(=NO)C#C,3.45364,1.13871,0.87005,0.2935,75.98,-0.2393,-0.0296,0.2097,1307.6756,0.139005,-363.794652,-363.785273,-363.784328,-363.829028,33.395,-1608.382750607,-1617.6065053981,-1627.089421406,-1496.203594186
gdb_98947,C#CC(=O)CC(=O)CO,3.48511,0.88788,0.78043,3.8045,70.97,-0.2707,-0.084,0.1867,1419.6073,0.108293,-457.748234,-457.738539,-457.737595,-457.78532,33.236,-1551.3446925431,-1558.593049002,-1566.889973,-1451.59146934
gdb_69385,CC12CN1C(C=O)=NC2,3.48096,1.25977,1.06021,3.6432,75.1,-0.2527,-0.0738,0.179,1149.7265,0.135689,-418.002938,-417.994836,-417.993891,-418.035667,30.227,-1686.631867889,-1696.6569516731,-1706.139240172,-1570.669459707
gdb_32956,Cc1cnc(o1)COC,3.77042,0.97086,0.89729,1.5641,76.07,-0.2337,-0.0016,0.2321,1373.9859,0.147057,-439.113846,-439.104668,-439.103724,-439.149153,31.947,-1768.1559546421,-1778.394391486,-1788.470303499,-1647.177867023
gdb_48225,C(=N)N(C=N)C(=N)C#N,2.72297,1.35825,0.95808,3.0763,75.06,-0.2671,-0.0727,0.1944,1160.6603,0.101477,-429.052984,-429.044292,-429.043347,-429.086985,30.285,-1408.899522034,-1415.887462258,-1423.590762742,-1313.123450873
gdb_11241,NC1=NCC(O1)C#N,4.51241,1.52889,1.29785,2.9939,59.59,-0.2451,0.0006,0.2457,906.8189,0.097353,-394.811561,-394.804441,-394.803497,-394.843489,25.66,-1322.127577514,-1329.213409142,-1336.324968639,-1234.537988767
gdb_115651,COC1COC11CCC1,2.57453,1.3364,1.04686,1.9981,79.2,-0.2397,0.0706,0.3103,1240.2961,0.181735,-424.18754,-424.178464,-424.17752,-424.221919,33.565,-1962.6611543181,-1975.629882821,-1987.484782849,-1821.352402608
gdb_58225,CC(O)C(O)C(O)C=O,2.29149,1.32854,0.96743,1.3763,68.98,-0.2633,-0.0241,0.2392,1242.6705,0.155748,-497.304717,-497.29449,-497.293546,-497.339848,37.303,-1763.1816907991,-1773.649795937,-1784.318703955,-1635.203740285
gdb_25639,CC#Cc1cc(c[nH]1)C,6.22966,0.72059,0.65111,1.5892,97.73,-0.1876,0.0106,0.1982,1741.2375,0.147336,-364.842396,-364.83276,-364.831816,-364.878707,33.948,-1871.1703421181,-1881.1226348581,-1891.198546871,-1751.3343208791
gdb_20190,C1C2OCCC3C2N13,3.39843,2.60654,1.9969,0.9571,65.83,-0.2353,0.0795,0.3147,732.011,0.145853,-363.811598,-363.805655,-363.804711,-363.841383,24.371,-1619.0165181211,-1630.396393836,-1639.879937353,-1503.956467881
gdb_102993,CCC1(C#N)C(C)C1O,1.94643,1.38441,1.11688,4.7389,80.38,-0.2707,0.0331,0.3038,1232.3646,0.168908,-403.154964,-403.144624,-403.143679,-403.190107,37.299,-1930.291102553,-1941.5781069361,-1952.83938345,-1796.095165358
gdb_20304,C1OC1C1C2CCN12,4.1415,1.79512,1.65042,1.1861,67.15,-0.2264,0.0853,0.3117,842.392,0.143271,-363.778876,-363.771986,-363.771041,-363.810132,26.327,-1598.4831686231,-1609.268793315,-1618.751709323,-1484.346184122
gdb_16952,CC1CC2OC1C=C2,3.41893,2.19928,2.00047,1.5988,70.12,-0.2434,0.0118,0.2552,783.1444,0.156361,-347.80588,-347.799422,-347.798478,-347.836063,26.605,-1764.032593003,-1775.978481836,-1786.055021358,-1642.8449173781
gdb_43163,O=C1C2CCC1C=CC2,2.10344,1.88033,1.75477,2.8972,79.01,-0.224,-0.0064,0.2176,951.04,0.16275,-385.933958,-385.926791,-385.925847,-385.9654,28.965,-1940.5546397571,-1952.944804962,-1963.61371298,-1811.029879558
gdb_113688,COC(=O)N1CC1CO,3.71278,0.93069,0.77821,3.2804,70.72,-0.26,0.0254,0.2854,1457.8262,0.146108,-476.223748,-476.213946,-476.213002,-476.259511,33.721,-1700.4445959971,-1710.290839716,-1720.366751729,-1579.49662881
gdb_108519,OCC12CCC1OCC2,2.63788,1.42069,1.17294,1.6286,77.43,-0.2408,0.0703,0.311,1136.399,0.18362,-424.217655,-424.209086,-424.208141,-424.251064,32.944,-1981.5585878531,-1994.8454634191,-2006.699735938,-1839.641152413
gdb_49490,O=CC1C2CC1(C2)C#N,2.1674,1.74912,1.18231,5.5427,74.86,-0.2656,-0.046,0.2196,1049.8781,0.124662,-400.716903,-400.709215,-400.708271,-400.749497,28.72,-1656.0891223321,-1665.486069607,-1674.37598961,-1547.0355882401
gdb_127417,Cc1c(nn(n1)C)C#C,2.9698,1.32015,0.92454,0.8066,82.68,-0.233,-0.0174,0.2156,1235.3927,0.123446,-396.916742,-396.907574,-396.90663,-396.951891,31.856,-1620.614783544,-1629.08238999,-1637.972309993,-1512.804344781
gdb_132228,c1(=O)nc(oc(n1)F)O,2.0821,1.9985,1.01972,4.4998,51.02,-0.2838,-0.0486,0.2352,999.8155,0.054262,-549.906054,-549.899429,-549.898485,-549.937775,23.864,-1120.2767574841,-1125.006920326,-1130.338864299,-1049.799339167
gdb_15549,CC1CC=CC1C#C,2.78484,2.04677,1.39686,0.6802,78.12,-0.2446,0.017,0.2616,939.4181,0.15352,-310.649626,-310.641641,-310.640696,-310.68178,30.598,-1802.65765448,-1813.6459645791,-1823.721876592,-1682.962822766
gdb_116916,CC1OC1C#CCCO,4.81957,0.54186,0.51762,0.8421,83.02,-0.2465,0.0266,0.273,2126.8067,0.156365,-422.974931,-422.96445,-422.963506,-423.013407,35.975,-1829.5897132511,-1839.8996861211,-1850.568594139,-1704.222827686
gdb_95177,CC1CCC2OC2C1=O,2.45178,1.65808,1.14334,3.1891,75.16,-0.244,-0.0316,0.2123,1102.2417,0.159952,-423.046267,-423.038132,-423.037188,-423.079165,31.324,-1874.3536952751,-1886.1358042591,-1896.8047122771,-1745.486564508
gdb_14968,C1CCC(=CC1)CO,4.07178,1.36094,1.07041,1.4029,77.45,-0.2231,0.0383,0.2614,1131.8455,0.178515,-349.022903,-349.014682,-349.013738,-349.055576,30.978,-1899.873858796,-1912.49055475,-1923.753086282,-1766.877718809
gdb_10186,CCNC(CN)C#N,2.13594,1.49021,0.92823,4.6825,73.13,-0.2341,0.0338,0.2678,1270.2382,0.165657,-361.241279,-361.231654,-361.23071,-361.276021,33.774,-1727.427482997,-1738.273348553,-1748.94288408,-1601.746842932
gdb_51975,C#CCC(=O)CNC=O,6.95136,0.63214,0.58397,2.2466,73.25,-0.2558,-0.0381,0.2177,1784.5496,0.120673,-437.891152,-437.881158,-437.880214,-437.929097,33.722,-1628.75608531,-1636.705369322,-1645.595289325,-1522.804328205
gdb_29801,Cc1cn(c(n1)C#C)C,3.11492,1.27619,0.91566,3.5357,88.14,-0.2096,-0.0115,0.1981,1261.535,0.135119,-380.887861,-380.878642,-380.877698,-380.922166,33.05,-1751.095867459,-1760.4206511991,-1769.903567207,-1636.378437133
gdb_117365,CCNC(=O)CC1CO1,2.85912,0.92137,0.75176,2.969,77.23,-0.2392,0.0316,0.2708,1557.1999,0.169983,-440.30091,-440.290947,-440.290003,-440.337811,34.984,-1885.197678304,-1896.720626071,-1907.982530094,-1751.848878259
gdb_93255,NC1CC(O)COC1=O,2.76174,1.30952,0.93192,3.248,68.01,-0.2463,0.001,0.2472,1216.7399,0.148712,-476.250158,-476.241404,-476.24046,-476.283629,32.737,-1717.0171086871,-1727.520981838,-1737.596893851,-1594.630890872
gdb_107367,COC12CC1OC(=O)C2,3.64966,1.19992,1.01799,4.333,68.23,-0.2619,0.0062,0.2681,1168.9672,0.135038,-458.977073,-458.968933,-458.967989,-459.010014,30.473,-1694.6006046801,-1704.6018431221,-1714.08475913,-1578.8753949
gdb_76940,CN1C(C=O)C1(C)C#N,2.76812,1.20339,1.12193,2.6917,76.29,-0.2564,-0.0639,0.1926,1156.1757,0.133195,-417.995446,-417.985906,-417.984962,-418.029504,33.936,-1681.9305704611,-1691.053296303,-1700.536212311,-1566.80212174
gdb_43335,O=C1C=CC2CC3C1N23,3.00986,1.8539,1.40322,3.4013,73.83,-0.2427,-0.064,0.1787,917.4162,0.127122,-400.730289,-400.723826,-400.722882,-400.761034,26.224,-1664.4889578061,-1674.6546036061,-1683.544523609,-1554.2751595731
gdb_24620,c1cn(cn1)C2CCC2,4.8909,1.00258,0.95849,4.0655,81.1,-0.2188,0.0314,0.2502,1282.4943,0.162561,-382.095075,-382.087425,-382.086481,-382.128283,29.193,-1880.781897471,-1892.8683483201,-1903.537256338,-1752.005128
gdb_106707,CCC12CC1(O)C1OC21,2.44743,1.49016,1.19286,2.911,74.85,-0.2441,0.0651,0.3092,1123.6733,0.157536,-422.96427,-422.955537,-422.954592,-422.997651,33.332,-1822.8998398021,-1834.3066984041,-1844.974978913,-1694.3357958821
gdb_123605,C1C2CN3N=CN=C3C12,4.01984,1.6612,1.29344,3.8389,73.03,-0.2427,0.0124,0.2551,944.8986,0.129485,-396.94974,-396.943575,-396.942631,-396.980251,24.739,-1641.321325526,-1651.673341499,-1660.563261502,-1530.6005000211
gdb_12236,CC1C(CO)OC1=N,3.29544,1.55857,1.1818,1.2956,65.64,-0.2628,0.0217,0.2846,1024.1163,0.14188,-400.997438,-400.989157,-400.988213,-401.030412,30.08,-1598.956937918,-1608.869070082,-1618.352613599,-1485.6419902071
gdb_111379,OCC1C(C#C)C2CN12,2.33606,1.44129,1.07081,2.0626,76.6,-0.2449,0.0333,0.2782,1154.9276,0.146972,-401.854721,-401.846058,-401.845113,-401.88818,32.862,-1742.2285377801,-1752.7907692681,-1762.866053772,-1620.346837201
gdb_5371,CN=c1ncocn1,5.48666,1.65325,1.28043,3.3437,65.77,-0.2488,-0.0442,0.2045,893.8139,0.096568,-394.797835,-394.790996,-394.790052,-394.829466,24.161,-1313.51438898,-1320.776550637,-1327.888110134,-1225.73843006
gdb_19483,OCC1C2CC1OC2,4.44367,1.47395,1.41553,2.2923,67.39,-0.2351,0.0717,0.3068,942.1214,0.155408,-384.903149,-384.896026,-384.895082,-384.934651,27.643,-1688.393913161,-1699.921881,-1709.998420522,-1567.777898235
gdb_45472,O=C1NC2CCC2C=C1,3.42206,1.41397,1.14301,4.2469,78.34,-0.2383,-0.0307,0.2076,1080.2223,0.150872,-401.988042,-401.98072,-401.979776,-402.019919,29.067,-1825.888665169,-1837.292386226,-1847.368298239,-1703.014245352
gdb_28304,c1coc2n1cc(n2)O,5.4368,1.34312,1.07704,3.0657,65.69,-0.1993,0.0066,0.2059,1012.1633,0.091817,-452.778679,-452.772226,-452.771282,-452.809327,25.514,-1409.9167141231,-1417.4217217631,-1424.532653751,-1319.134359584
gdb_57313,CC(C)(C)C(=O)NC=N,2.92284,0.97335,0.87208,1.7802,83.52,-0.2528,-0.0149,0.2379,1443.0194,0.180685,-420.458887,-420.44828,-420.447336,-420.494734,38.541,-1972.0587291021,-1984.0661138171,-1995.9210138451,-1831.3109704381
gdb_24924,N=C1NC2=C(O1)N=CN2,5.27964,1.38568,1.10104,4.9362,67.09,-0.1928,0.0103,0.2031,997.9379,0.092892,-448.947778,-448.941285,-448.940341,-448.978561,25.485,-1355.152748675,-1362.632028446,-1369.742960434,-1264.094917685
gdb_23861,C(C(=O)N)C(F)(F)F,3.72234,1.39259,1.25522,2.4865,44.0,-0.2621,0.0136,0.2757,920.1627,0.079913,-546.206985,-546.199222,-546.198278,-546.240045,27.412,-1167.7609910231,-1173.554154111,-1180.0727176031,-1087.677037425
gdb_72100,CC12OC3COC1C2O3,2.91802,1.8146,1.65315,0.8158,66.53,-0.2249,0.0738,0.2987,896.7978,0.13715,-458.93931,-458.932329,-458.931385,-458.970455,27.791,-1670.9039823131,-1681.632503686,-1691.115419694,-1554.0517663691
gdb_78235,CC1C2C(O)CC(C)N12,2.24394,1.54746,1.28839,1.9922,81.36,-0.217,0.0659,0.283,1128.1403,0.19477,-404.328071,-404.318922,-404.317978,-404.361326,35.63,-2038.5746831021,-2052.386156192,-2064.834052225,-1889.823047143
gdb_65835,CC1(COC(=N)C1)C#C,3.42339,1.10868,1.08772,2.6616,79.31,-0.2611,0.0225,0.2835,1190.3824,0.147021,-401.940687,-401.931958,-401.931014,-401.97386,33.375,-1796.1729764741,-1806.693792368,-1816.769704381,-1674.111808321
gdb_109362,CCC1=CNCCC1=O,2.70284,1.32957,0.97044,4.837,84.69,-0.2077,-0.0262,0.1815,1261.6084,0.172563,-403.19678,-403.187918,-403.186974,-403.230419,33.48,-1956.531018897,-1968.7454815821,-1980.007385605,-1821.391308166
gdb_2651,CC#CCOC=O,6.49441,1.1326,1.00235,4.3241,59.65,-0.2675,0.0018,0.2694,1114.1122,0.09914,-344.446747,-344.438486,-344.437542,-344.481848,26.059,-1306.5308413191,-1312.9013126871,-1320.013499693,-1224.0422732331
gdb_34789,C#CC1C2CC1(O2)C#N,2.46857,1.5177,1.10974,4.3474,73.37,-0.2698,-0.0152,0.2546,1069.253,0.099581,-399.448109,-399.440478,-399.439534,-399.480352,29.014,-1487.7610881001,-1495.4166979001,-1503.120625893,-1391.8582601211
gdb_112457,CCC1CC(=O)NC=C1,3.42867,1.03284,0.82879,3.0681,82.61,-0.2163,-0.0032,0.2131,1402.7828,0.172249,-403.207952,-403.199121,-403.198177,-403.241686,33.484,-1963.541549445,-1975.7754649091,-1987.037368932,-1828.4614520691
gdb_62586,CC1(C)C2C3C1C(=O)N23,2.97976,1.63943,1.36792,4.3537,74.61,-0.2454,0.0046,0.25,992.1273,0.146684,-401.913902,-401.905982,-401.905038,-401.945817,31.247,-1779.3651479091,-1790.3936185841,-1800.469530597,-1656.5145734341
gdb_13226,N#CC#CC1CCO1,8.35556,0.84045,0.81886,5.2698,72.97,-0.2769,-0.056,0.2209,1328.0556,0.095699,-361.422527,-361.415026,-361.414082,-361.455545,25.558,-1375.55620381,-1382.4042095271,-1389.515769024,-1289.266813711
gdb_10355,CC(O)C(CO)CO,2.42313,1.56173,1.15206,3.3471,67.07,-0.2448,0.0635,0.3084,1104.7084,0.175298,-423.264064,-423.254168,-423.253224,-423.298709,35.924,-1777.8528512191,-1789.4172145801,-1800.679746112,-1645.582111636
gdb_9203,C#CCOC(=O)CO,7.41332,0.88769,0.80064,2.8035,61.27,-0.2722,0.0101,0.2822,1332.95,0.103469,-419.655085,-419.646006,-419.645062,-419.690187,30.316,-1396.74090765,-1403.4866294,-1411.191184902,-1304.869824996
gdb_25662,CC#Cc1[nH]c(cn1)C,5.76563,0.75821,0.67574,3.7791,93.47,-0.201,-0.0034,0.1976,1671.0917,0.136023,-380.901791,-380.892453,-380.891509,-380.937872,32.449,-1759.837067829,-1769.0871779981,-1778.570094006,-1646.2340934871
gdb_96293,CC1COCOC(=O)O1,2.14775,1.82318,1.10076,4.3208,64.8,-0.28,0.0246,0.3047,1087.8308,0.136174,-496.130578,-496.122389,-496.121445,-496.163861,30.141,-1654.2505209621,-1664.2203839541,-1673.7032999621,-1538.4838955881
gdb_50487,O=CC1OCC(=C1)C#N,3.93928,0.99733,0.93595,3.2706,72.62,-0.2559,-0.0725,0.1834,1225.0945,0.100093,-436.701623,-436.693571,-436.692627,-436.735252,28.079,-1510.1675519631,-1517.558352965,-1525.262280958,-1414.878427786
gdb_59538,CC(O)C1CC2C(C)C12,2.55118,1.16229,1.06491,1.4677,85.39,-0.2416,0.0709,0.3125,1303.1628,0.205088,-388.260385,-388.250692,-388.249747,-388.294724,37.28,-2144.705280272,-2159.064568719,-2172.104833248,-1990.256490102
gdb_97791,CCC#CC1NC1C=O,2.9433,0.73011,0.64106,3.0786,84.18,-0.2419,-0.028,0.2139,1784.1386,0.145483,-401.90496,-401.895061,-401.894117,-401.942782,34.181,-1773.7539624311,-1783.5405927951,-1793.616504808,-1654.6100836191
gdb_61650,OC(CC1CC1O)C=O,3.58489,0.81304,0.7625,3.3142,73.34,-0.257,-0.0321,0.2249,1520.274,0.156789,-460.14856,-460.138875,-460.137931,-460.183984,35.137,-1801.8676206491,-1812.676463174,-1823.345371192,-1674.3295539441
gdb_53229,CC#CC1CN(C)C1=O,3.51563,0.83213,0.75205,3.4516,84.75,-0.2331,0.0316,0.2646,1585.6581,0.145918,-401.949273,-401.939138,-401.938194,-401.986653,34.028,-1801.560768748,-1811.1993069881,-1821.275219001,-1682.1395309581
gdb_88130,CC1OC11CCCC1=O,2.65663,1.42481,1.07394,3.4963,76.28,-0.2366,-0.033,0.2036,1174.7835,0.158547,-423.04726,-423.038649,-423.037705,-423.080699,32.396,-1874.9768117121,-1886.4602264121,-1897.12913443,-1746.4491633141
gdb_51359,N=COC1C2C3CN3C12,3.84422,1.14424,1.02909,2.7865,74.41,-0.2337,0.0131,0.2468,1177.9264,0.135837,-417.89608,-417.888254,-417.88731,-417.929529,29.317,-1619.577511167,-1629.775787435,-1639.258703443,-1504.066909465
gdb_133654,CC(C)C(C)C(F)(F)F,2.29293,1.25379,0.98117,2.0307,67.76,-0.3256,0.0807,0.4063,1264.5121,0.165446,-534.678032,-534.667875,-534.666931,-534.713662,37.147,-1843.7513363631,-1855.1525473841,-1866.4144514071,-1709.9187268791
gdb_119524,CCCC12CC=CC1O2,4.31489,0.93295,0.8504,1.7205,83.14,-0.2414,0.0048,0.2461,1442.4517,0.182181,-387.089813,-387.080966,-387.080022,-387.123716,33.725,-2038.0124350381,-2051.1254906111,-2062.980390639,-1896.6610127161
gdb_64581,CC1(C=O)C2CN=CN12,3.99925,1.1912,1.15836,1.4883,73.93,-0.2508,-0.0433,0.2075,1093.034,0.135804,-418.000348,-417.992287,-417.991343,-418.033008,30.029,-1685.006619579,-1695.057431232,-1704.54034724,-1569.000913276
gdb_84718,OC1C=CC2OCOC12,2.79197,1.80146,1.32849,1.4027,67.64,-0.2565,-0.0001,0.2564,956.4843,0.138376,-458.96731,-458.960188,-458.959244,-458.999036,27.921,-1688.4742343131,-1699.114276917,-1708.597192925,-1571.986601098
gdb_116099,COC1CCOC(=O)C1,2.84345,1.1516,0.86179,3.8762,72.49,-0.2559,0.0105,0.2664,1330.0146,0.159317,-460.196629,-460.187731,-460.186787,-460.230923,32.21,-1832.0313507701,-1843.3340428781,-1854.002950896,-1703.784198895
gdb_82882,OC1C2OC3CC2(O)C13,2.86116,1.77991,1.41954,2.8725,66.66,-0.2408,0.0611,0.302,931.9548,0.137077,-458.913069,-458.906116,-458.905172,-458.943975,29.016,-1654.4375186441,-1665.183610269,-1674.666526277,-1537.4353280491
gdb_9575,OC1(CC1C#C)C#C,4.59704,1.30788,1.25273,1.7684,72.61,-0.2406,0.0193,0.26,990.6015,0.103401,-345.3118,-345.303453,-345.302509,-345.344115,31.279,-1454.678186111,-1461.884499467,-1469.589054969,-1361.570283218
gdb_69118,CC12CCCC1(O2)C=O,2.35635,1.60536,1.15252,2.7436,76.37,-0.2542,-0.0354,0.2188,1115.6887,0.158292,-423.047379,-423.038804,-423.03786,-423.080366,32.584,-1875.051485283,-1886.5574903071,-1897.2263983251,-1746.2402028171
gdb_85051,CC1CC(=O)N(C)C1C,2.4094,1.43278,1.01817,3.7937,83.03,-0.2318,0.0396,0.2713,1252.263,0.194526,-404.410813,-404.401178,-404.400234,-404.444873,36.176,-2090.4960327801,-2104.0025364961,-2116.450432529,-1942.249541566
gdb_122422,CCOCC1CC(C)C1,4.9321,0.59768,0.57003,0.7516,91.51,-0.2478,0.0908,0.3385,2091.3956,0.227543,-389.483952,-389.473235,-389.47229,-389.520788,38.838,-2284.652964961,-2300.14678968,-2314.373046219,-2118.400102992
gdb_39595,C1C=CC2CCOCC12,3.24494,1.42069,1.05046,1.2507,83.28,-0.2353,0.0208,0.2561,1158.2451,0.186359,-387.105359,-387.098093,-387.097148,-387.136733,30.19,-2047.7676899521,-2061.8728372541,-2073.727109773,-1904.8292973691
gdb_68561,CC12OC(C=C1)C2C#N,2.59842,1.63278,1.37437,2.3983,72.48,-0.257,-0.0239,0.233,984.8202,0.123861,-400.718906,-400.711286,-400.710342,-400.750807,29.628,-1657.3460228591,-1666.785640746,-1675.675560749,-1547.85762503
gdb_114665,COC1CC2CC1C2O,3.28082,1.17292,1.06288,1.9204,78.65,-0.2443,0.0771,0.3215,1229.5781,0.183431,-424.199281,-424.190795,-424.189851,-424.232166,33.2,-1970.0287374871,-1983.3676963001,-1995.222596328,-1827.7824873311
gdb_33588,C#CC12C3C1N1CC2C31,4.01122,1.50858,1.37596,0.9877,79.85,-0.2151,0.0314,0.2466,950.1238,0.125074,-363.48202,-363.475441,-363.474497,-363.512748,27.355,-1645.373778648,-1655.4672609131,-1664.357180916,-1535.4053364341
gdb_97391,CN=COC12CC1OC2,5.45893,0.77603,0.74305,2.3741,76.95,-0.2417,0.0174,0.2591,1557.3313,0.14547,-439.021535,-439.012668,-439.011724,-439.056056,32.002,-1710.229971343,-1720.663563486,-1730.739475499,-1588.75866165
gdb_50693,O=CC1CCCC2CN12,2.85228,1.38151,1.0536,2.557,78.41,-0.2335,-0.023,0.2105,1167.1954,0.172206,-403.1398,-403.131645,-403.130701,-403.172843,31.355,-1920.775556077,-1933.4336676251,-1944.695571648,-1785.261849982
gdb_6630,CC#CCCC(C)C,5.66203,0.67233,0.62885,0.1364,88.15,-0.2388,0.0644,0.3032,1864.7697,0.197499,-313.062367,-313.051537,-313.050593,-313.100213,37.344,-2060.971106821,-2073.7283647911,-2086.176888333,-1918.106132791
gdb_24094,C#CCOc1cocn1,7.71708,0.79289,0.72223,0.4192,70.29,-0.2223,-0.0027,0.2196,1454.7797,0.100108,-436.660776,-436.652706,-436.651762,-436.694742,28.622,-1484.5356918401,-1491.9151976801,-1499.619125673,-1389.458038196
gdb_94134,CC1NCC1(C#N)C#N,1.93687,1.5436,1.28364,4.834,74.0,-0.2662,-0.0152,0.2509,1086.1468,0.124325,-396.927553,-396.918775,-396.917831,-396.961089,31.63,-1627.398783343,-1636.111118299,-1645.001038302,-1518.5761725631
gdb_110823,CC1(C)CC2C(CO)C12,3.19182,1.06091,0.95924,1.7963,85.66,-0.2462,0.0782,0.3245,1350.9474,0.204886,-388.25857,-388.248871,-388.247927,-388.292666,37.573,-2143.5663514371,-2157.9218748301,-2170.962766868,-1988.9650765801
gdb_41784,C1OC2CCCC=CC12,2.28461,1.82633,1.4028,1.36,82.14,-0.2354,0.0099,0.2454,1033.8036,0.185883,-387.078824,-387.071082,-387.070138,-387.110848,30.904,-2031.116738637,-2044.923191655,-2056.778091683,-1888.586226904
gdb_43379,O=C1C=CCC2CC1C2,2.58468,1.75864,1.26266,3.8131,81.63,-0.2346,-0.046,0.1887,1030.8245,0.162247,-385.914265,-385.90702,-385.906076,-385.945808,29.292,-1928.1971050201,-1940.538324523,-1951.207232541,-1798.73572323
gdb_130594,c1c2n(nn1)C(=O)C=C2,3.51266,1.83104,1.20363,5.5064,69.36,-0.2669,-0.1155,0.1515,910.384,0.080185,-431.68473,-431.678675,-431.67773,-431.715318,23.059,-1339.0345525011,-1345.900755979,-1352.418064453,-1254.8479450611
gdb_132170,NC1=NC(=N)C(F)=CO1,3.24591,1.42146,0.98897,5.5293,66.03,-0.2311,-0.0221,0.209,1075.5856,0.090148,-494.058836,-494.051405,-494.050461,-494.09077,28.196,-1340.211131876,-1347.101808205,-1354.212740193,-1250.014870743
gdb_86006,CC1OC(C)(C=O)C1O,2.00064,1.60183,1.37346,1.8534,71.72,-0.2504,-0.0465,0.2038,1083.8699,0.156131,-460.1605,-460.150898,-460.149954,-460.194784,35.263,-1809.3600781091,-1820.221003881,-1830.889911899,-1681.1066511441
gdb_29231,c1c(c(c[nH]c1=O)O)O,3.18628,1.37234,0.95921,3.6504,69.05,-0.1997,-0.0258,0.1739,1119.0598,0.101965,-473.886481,-473.878796,-473.877852,-473.918414,29.733,-1489.4917579221,-1497.1122272181,-1504.816155211,-1392.882354809
gdb_87547,CN1CC11C2NC2C1=O,2.59264,1.62646,1.19878,4.7259,74.78,-0.2248,-0.0242,0.2006,1056.329,0.135127,-417.932968,-417.92487,-417.923926,-417.965609,30.561,-1642.725063159,-1652.752656979,-1662.235572987,-1526.707434185
gdb_87395,CC1CC11C(O)CC1O,1.9833,1.58511,1.13431,1.8192,79.28,-0.2509,0.0628,0.3137,1183.3973,0.181123,-424.197187,-424.187619,-424.186675,-424.231233,36.635,-1968.7147336411,-1981.374727716,-1993.229627744,-1827.197021434
gdb_23440,ON=C1CC2CC=CC12,3.94555,1.13997,1.00177,1.0404,81.4,-0.2381,0.004,0.2421,1201.0943,0.148468,-401.908501,-401.90073,-401.899785,-401.940993,30.369,-1775.9759718,-1787.0979413161,-1797.17322582,-1653.487470018
gdb_88507,OC1CC1C1(CN1)C#N,2.51059,1.33161,1.1573,4.0793,72.71,-0.2628,0.0198,0.2826,1122.3029,0.135896,-417.965947,-417.957423,-417.956479,-417.999473,32.063,-1663.4196824701,-1673.1799574561,-1682.662873464,-1547.9573989611
gdb_103548,OCC1(O)C=CCC1O,2.28426,1.47032,1.19043,1.671,72.36,-0.2417,0.0235,0.2652,1120.4372,0.15824,-460.158917,-460.149631,-460.148687,-460.192723,35.25,-1808.3667313621,-1819.425949978,-1830.094857996,-1679.813355095
gdb_27459,c1cncc(cc1=O)O,2.39821,1.67325,0.9856,4.0716,76.88,-0.2442,-0.0972,0.147,1101.9067,0.101909,-436.716107,-436.708644,-436.7077,-436.748667,27.843,-1519.2563923191,-1527.016796122,-1534.720724115,-1423.296461021
gdb_44103,C1C2=C(COC2)NC1=O,4.60263,1.18489,0.95922,1.5716,71.69,-0.2113,-0.004,0.2073,1157.5802,0.12581,-437.923612,-437.915968,-437.915024,-437.956177,28.207,-1649.1250274501,-1658.5489576121,-1667.438877615,-1539.7972719251
gdb_124673,CC(C=O)C1=NOC=N1,3.46903,1.13612,0.91598,1.9894,66.83,-0.2612,-0.0467,0.2145,1216.5525,0.111648,-453.954173,-453.945813,-453.944869,-453.989376,28.673,-1519.6981586551,-1527.78361212,-1536.080536118,-1418.4031458391
gdb_14296,CC1=CC2C(O)C2C1,3.68527,1.67866,1.63205,1.744,73.06,-0.2191,0.0153,0.2345,898.6199,0.154321,-347.803892,-347.796412,-347.795468,-347.835193,29.368,-1762.7851051111,-1774.089679746,-1784.166219268,-1642.2989845481
gdb_117433,COCC(=O)CCC#C,6.34722,0.56147,0.52259,3.3254,79.83,-0.2482,-0.017,0.2312,2065.8949,0.154423,-422.994491,-422.983592,-422.982648,-423.033131,36.742,-1841.863789291,-1851.911463399,-1862.580371417,-1716.5998152021
gdb_19509,O=CC1C2CCCN12,3.70745,1.57273,1.54574,3.4157,69.3,-0.241,-0.0316,0.2094,905.0202,0.143576,-363.850222,-363.843082,-363.842138,-363.88184,26.735,-1643.253425737,-1653.882173179,-1663.3657166959,-1529.3435994941
gdb_115403,CN=C1COC(CO)O1,2.82314,1.22758,1.07015,1.808,70.82,-0.2551,0.023,0.2781,1201.2815,0.146832,-476.225329,-476.216086,-476.215141,-476.260262,32.489,-1701.4366877261,-1711.633708976,-1721.70899348,-1579.967888069
gdb_36635,N#CCOC1=NCCC1,6.13723,0.76801,0.69582,4.3328,75.72,-0.2672,0.0067,0.2739,1561.4175,0.13704,-418.036347,-418.027835,-418.026891,-418.070751,30.082,-1707.59631607,-1717.364121164,-1726.847037172,-1592.684985463
gdb_91719,CC1NC2CC1OC2=N,2.63273,1.64982,1.49421,3.8114,75.8,-0.2337,0.0291,0.2628,992.6956,0.162535,-419.2219,-419.214526,-419.213582,-419.253466,29.999,-1823.689873633,-1835.948889457,-1846.617797475,-1693.626710712
gdb_12369,CC1OCC=CC1O,2.93783,2.15107,1.46945,1.8073,69.27,-0.2424,0.0095,0.2519,896.7856,0.154214,-384.946158,-384.938373,-384.937429,-384.977914,29.861,-1715.3824477421,-1726.495004623,-1736.571544145,-1594.925820102
gdb_43989,O=C1NC23CC12CCC3,3.20022,1.53074,1.35996,3.7856,75.12,-0.2411,0.0146,0.2558,997.3492,0.150427,-401.948933,-401.941857,-401.940913,-401.980133,28.927,-1801.347415688,-1812.905503959,-1822.981415972,-1678.0481722781
gdb_94630,CC1CCC1OCC#N,3.11891,1.01747,0.87063,3.2122,79.28,-0.2725,0.0124,0.2849,1379.7897,0.170153,-403.142044,-403.132594,-403.13165,-403.177287,34.181,-1922.1836862731,-1934.0291736661,-1945.291077689,-1788.050499978
gdb_70988,CC12OC3(CCC13)C=C2,3.23098,1.60076,1.46513,1.8538,80.62,-0.2246,-0.0047,0.2199,988.3662,0.158419,-385.764929,-385.757491,-385.756547,-385.796045,31.347,-1834.487420996,-1846.707531262,-1857.37643928,-1704.758092863
gdb_62321,CC1(C#N)C2C3NC3C12,3.90029,1.30942,1.14358,5.3448,76.46,-0.231,0.0185,0.2495,1071.6267,0.135841,-380.786433,-380.778527,-380.777583,-380.818729,30.624,-1687.448884607,-1697.5975876641,-1707.080503672,-1571.4707887001
gdb_81683,CC1C2CC1CC(C)C2,3.13697,1.17348,1.11347,0.0752,91.96,-0.2668,0.0837,0.3506,1287.4829,0.231561,-352.368334,-352.359614,-352.35867,-352.401021,35.667,-2348.777482162,-2365.5250698631,-2379.751953911,-2180.1771090241
gdb_67702,OC12C3COC1C=CC23,2.36662,2.05402,1.74051,2.193,70.73,-0.2257,0.0007,0.2264,877.2992,0.138045,-421.808053,-421.801304,-421.80036,-421.8387,28.113,-1725.214886263,-1736.0896172331,-1745.572533241,-1608.3061945091
gdb_3784,CNc1c[nH]nn1,7.86683,2.00312,1.62499,4.0423,56.14,-0.2023,0.007,0.2093,729.4535,0.10403,-336.805704,-336.799304,-336.79836,-336.836067,22.928,-1210.029369754,-1217.566380353,-1224.678567359,-1123.847283694
gdb_130027,c1c(nnc(n1)N)C#N,6.01427,1.07442,0.91157,6.2767,74.57,-0.2529,-0.0871,0.1658,1158.0102,0.079132,-427.880066,-427.872571,-427.871627,-427.912368,26.861,-1300.734540686,-1306.696503695,-1313.214439678,-1217.263293506
gdb_47567,O=C1CNCC2OC2C1,2.50277,1.60227,1.10512,1.3017,71.29,-0.2192,-0.0253,0.1939,1086.9418,0.149466,-439.073198,-439.065422,-439.064478,-439.105694,30.031,-1742.64896881,-1753.767173272,-1763.843085285,-1619.906953392
gdb_71458,OC12CN3C1C2NC3=O,4.1512,1.44613,1.28438,4.8403,64.01,-0.2244,0.0202,0.2446,951.5657,0.113833,-453.914912,-453.907917,-453.906973,-453.946016,27.894,-1495.0615278061,-1504.003531056,-1512.300455054,-1391.194355599
gdb_71730,CC12CC3C4N3C1C24C,2.52213,2.03713,1.46604,1.9803,81.15,-0.2151,0.0787,0.2938,976.7227,0.171714,-365.967843,-365.960088,-365.959144,-365.999462,31.388,-1949.5468437271,-1962.4565863841,-1973.718490407,-1813.3955884881
gdb_96541,OC1COCCOC1=N,2.06541,1.7646,1.42027,2.3821,69.0,-0.2565,-0.0017,0.2549,1011.9994,0.148365,-476.209398,-476.20091,-476.199966,-476.242547,31.705,-1691.4398418471,-1702.110632392,-1712.186544405,-1568.851566134
gdb_70227,CC12CC1CC(=C2)C#C,3.92445,1.08078,0.94969,0.927,92.65,-0.2154,-0.0163,0.1991,1284.8285,0.158705,-348.733475,-348.724988,-348.724044,-348.766096,33.565,-1951.425605673,-1962.9880865071,-1973.656994525,-1822.8967022571
gdb_60298,CC(C)OCC#CC#C,5.70469,0.52248,0.49545,1.6732,95.98,-0.2422,-0.0208,0.2214,2203.2356,0.154936,-385.830537,-385.819843,-385.818899,-385.86737,37.817,-1875.657031468,-1885.83397243,-1896.502880448,-1749.515172288
gdb_132896,c1c(nc(c(=O)o1)O)F,3.14701,1.45247,0.99379,2.2883,58.17,-0.2412,-0.0793,0.1618,1031.4521,0.065334,-533.829964,-533.823157,-533.822213,-533.861494,25.518,-1221.1337690181,-1226.638905475,-1232.563845453,-1144.159122515
gdb_25770,CC(=O)c1cc(c[nH]1)O,4.20076,1.02464,0.82799,2.9442,77.7,-0.207,-0.0362,0.1708,1321.0188,0.123874,-437.943172,-437.934442,-437.933498,-437.97673,32.096,-1661.3991034901,-1670.141558878,-1679.031478881,-1552.6944644021
gdb_53367,CC#CC1COC(=O)N1,3.34408,0.91473,0.8389,5.1321,73.54,-0.2623,0.0237,0.286,1416.7393,0.124744,-437.910868,-437.90203,-437.901086,-437.946391,30.62,-1641.1280527541,-1649.8027371701,-1658.6926571731,-1533.656468851
gdb_1274,CC(=O)OCCO,5.88314,1.40183,1.20609,1.8227,54.39,-0.273,0.0099,0.2829,969.3956,0.123101,-382.824468,-382.816163,-382.815219,-382.858285,27.705,-1406.5356956311,-1414.655034582,-1422.953213598,-1309.614420545
gdb_31077,Cc1c(nc(o1)N)OC,2.31651,1.48452,0.91593,1.7304,74.07,-0.1793,0.0367,0.216,1252.8946,0.135453,-455.179767,-455.170381,-455.169436,-455.21454,33.188,-1660.9178040871,-1670.1365388061,-1679.6188273051,-1545.982000629
gdb_90312,CC1CC2=NCC(=N)N12,2.55818,1.71945,1.12593,1.8844,80.04,-0.2201,0.0007,0.2208,1092.508,0.149315,-398.132979,-398.124943,-398.123999,-398.166262,30.303,-1755.962827263,-1766.917879385,-1776.993791398,-1633.6104949341
gdb_89054,CC1CC1OCC1CC1,4.23819,0.71629,0.66611,0.8273,87.64,-0.2395,0.0931,0.3325,1792.0346,0.204546,-388.254944,-388.245013,-388.244069,-388.290834,36.645,-2141.2910038031,-2155.500945108,-2168.541837146,-1987.8154800921
gdb_93040,OC1CC=CC2NC2C1,2.75626,1.44653,1.10201,1.8794,79.42,-0.2395,0.0049,0.2444,1133.9794,0.17333,-403.125134,-403.117129,-403.116184,-403.157356,32.235,-1911.5725090831,-1924.324746981,-1935.586023495,-1775.543618099
gdb_86719,OC1CC(C=O)C2OC12,3.49337,1.12392,0.95635,3.1136,68.64,-0.2478,-0.0277,0.2201,1206.8523,0.135217,-458.954367,-458.946116,-458.945172,-458.987792,30.476,-1680.3523853261,-1690.2839702691,-1699.7668862771,-1564.9308899021
gdb_94953,CC1COC2C1NC2=O,3.54501,1.34283,1.15526,4.5204,71.42,-0.2349,0.0209,0.2558,1088.2894,0.148966,-439.111961,-439.104021,-439.103076,-439.144553,30.293,-1766.9731001771,-1777.988393163,-1788.063677667,-1644.291325623
gdb_4573,Cc1cnc(cn1)O,5.84594,1.56079,1.24134,1.2359,67.81,-0.2381,-0.0442,0.1939,928.1786,0.108769,-378.787945,-378.781086,-378.780142,-378.819185,25.468,-1455.912496314,-1464.0512880441,-1471.755843546,-1361.513807408
gdb_108726,CCC1=CC(=O)N2CC12,3.38127,1.17297,0.97482,5.0724,79.87,-0.2462,-0.047,0.1992,1243.4823,0.148237,-401.967251,-401.959052,-401.958108,-402.000576,30.711,-1812.84212555,-1823.695521214,-1833.771433227,-1690.8763387651
gdb_58352,CC(O)C(C=O)C(C)O,1.84201,1.31391,0.93567,0.7724,75.4,-0.2473,-0.0313,0.216,1349.5646,0.177935,-461.368281,-461.35701,-461.356066,-461.405961,39.898,-1939.4019057241,-1950.9926244631,-1962.8475244911,-1799.908537551
gdb_93186,CC1CNC(=O)C(=O)O1,2.89712,1.42657,0.99954,6.8925,66.93,-0.2574,-0.0481,0.2092,1144.8156,0.124767,-475.089044,-475.080789,-475.079845,-475.12218,30.365,-1616.2592435751,-1625.299138229,-1634.189058232,-1507.033772017
gdb_113058,CCC1NC(CC)C1=O,2.41097,1.02259,0.79611,2.4636,84.17,-0.2394,-0.0218,0.2176,1545.9888,0.192699,-404.357036,-404.346806,-404.345862,-404.392979,36.939,-2056.750481287,-2069.8836171481,-2082.331513181,-1909.6855895201
gdb_107575,CCC12CC1CCC2=O,2.59563,1.50048,1.10444,2.912,82.36,-0.233,-0.0079,0.2251,1175.6664,0.183269,-387.125462,-387.116752,-387.115808,-387.158681,33.666,-2060.3825033791,-2073.5815276851,-2085.436427713,-1918.6018649011
gdb_62756,CC1(C)C2CC(=O)CC12,3.28405,1.18617,1.16044,2.7851,82.1,-0.2386,-0.0147,0.2239,1185.3065,0.181879,-387.122116,-387.113241,-387.112296,-387.155323,34.571,-2058.2828582651,-2071.3783435861,-2083.232616105,-1916.4946896791
gdb_50236,O=CC1OC2C3CN3C12,3.08359,1.61672,1.40257,2.7734,68.05,-0.2403,-0.037,0.2033,942.4041,0.124086,-437.796938,-437.789856,-437.788911,-437.828593,27.316,-1569.6359523841,-1579.412542604,-1588.301835098,-1459.737163669
gdb_56730,CC(C#C)C1(CO1)C=O,2.43512,1.34696,1.07204,1.7589,74.67,-0.258,-0.0427,0.2152,1163.8861,0.131969,-421.779178,-421.769729,-421.768785,-421.813588,34.284,-1707.0955638881,-1716.2760205581,-1725.758936566,-1592.5481885011
gdb_42652,O=C1C2CC3N1C23C#N,3.1431,1.49487,1.25183,4.8046,68.13,-0.2772,-0.0306,0.2466,971.3531,0.09009,-415.571237,-415.564494,-415.56355,-415.60266,25.575,-1416.420844908,-1423.7445024471,-1430.855434435,-1326.3808335161
gdb_48851,O=CC12CCOCC1N2,3.06096,1.36099,1.10567,2.2456,72.48,-0.2493,-0.0271,0.2222,1107.57,0.149242,-439.07644,-439.068703,-439.067759,-439.108774,29.713,-1744.6833529881,-1755.826030301,-1765.901942314,-1621.839681112
gdb_66782,CC12C3C4C5C(C1N25)N34,3.44157,2.06059,1.77142,0.3874,72.14,-0.2099,0.0493,0.2592,825.9339,0.138357,-380.785593,-380.779511,-380.778567,-380.815632,25.911,-1686.9217770471,-1698.2150565201,-1707.697972528,-1569.5273933271
gdb_42453,O=C(OCC#N)C1CO1,3.35501,0.96957,0.8945,2.4026,63.18,-0.2901,-0.0298,0.2604,1290.274,0.099337,-473.826651,-473.818034,-473.81709,-473.862035,29.117,-1451.9478944521,-1458.98352536,-1466.687453353,-1357.5040248981
gdb_63660,CC1(O)CC1CN1CC1,3.98641,0.80006,0.76884,2.2718,83.68,-0.2305,0.0757,0.3062,1581.7396,0.192343,-404.29782,-404.288011,-404.287067,-404.332753,37.06,-2019.5919083431,-2032.989225493,-2045.437121526,-1871.8932324861
gdb_94491,CC1COC1C#CC#N,3.72671,0.80547,0.71395,5.2899,83.58,-0.2755,-0.0549,0.2206,1540.1617,0.123584,-400.714488,-400.70556,-400.704616,-400.749524,31.152,-1654.5736880971,-1663.192524212,-1672.082444215,-1547.052530983
gdb_38577,C1C2OC3C4CC2C1C34,2.77648,2.15695,2.00792,1.3512,76.1,-0.2189,0.0823,0.3012,828.8969,0.164186,-385.881353,-385.875574,-385.87463,-385.911013,26.007,-1907.544528812,-1920.805676509,-1931.474584527,-1776.901547575
gdb_35496,C#CC1CC2OC=NC12,3.21919,1.455,1.22446,1.791,73.74,-0.2466,0.0123,0.2589,1023.7942,0.125184,-400.713415,-400.706019,-400.705075,-400.745796,28.413,-1653.9003709401,-1663.4805508431,-1672.370470846,-1544.713177431
gdb_121312,CCCC1OCOC1=N,3.00896,0.98597,0.81666,1.8044,76.59,-0.2681,0.0204,0.2885,1462.5308,0.171136,-440.306663,-440.297404,-440.29646,-440.341585,33.246,-1888.8077375811,-1900.772451684,-1912.0343557071,-1754.217097225
gdb_109452,COC1C(=N)NC11CC1,2.39138,1.48723,1.02092,2.0818,79.2,-0.2257,0.027,0.2526,1204.2601,0.158286,-419.165609,-419.156549,-419.155605,-419.19938,33.85,-1788.366764514,-1799.567800164,-1810.236708182,-1659.6872589381
gdb_8746,NC(C#N)C(O)C#N,4.10927,1.31538,1.21766,2.657,58.67,-0.3009,-0.0097,0.2912,972.3298,0.095359,-394.78503,-394.776781,-394.775837,-394.81791,28.771,-1305.479136235,-1311.856510202,-1318.968069699,-1218.486936056
gdb_76011,CC1C(C#C)C1(O)C#N,2.5567,1.25008,1.07114,4.0197,77.83,-0.2685,-0.0024,0.2661,1171.2987,0.121043,-400.712724,-400.703085,-400.702141,-400.747017,34.774,-1653.466762221,-1661.6394394371,-1670.52935944,-1545.4793659201
gdb_47890,N=C1OCOCCC=C1,2.64483,1.64138,1.17389,2.8853,77.34,-0.2507,-0.037,0.2138,1065.166,0.14968,-439.087684,-439.079856,-439.078912,-439.120177,30.073,-1751.7390641841,-1762.824638178,-1772.900550191,-1628.995166239
gdb_120990,COCC1NC2COC12,3.6864,1.00238,0.89324,1.8678,75.71,-0.2288,0.068,0.2968,1369.0164,0.171028,-440.21545,-440.206675,-440.20573,-440.249762,32.122,-1831.570759164,-1843.8391876231,-1855.100464137,-1696.597338318
gdb_125193,Cc1c2c(nc[nH]2)n[nH]1,3.50575,1.6337,1.12218,5.8021,74.24,-0.2077,0.0004,0.2081,1020.9514,0.11625,-413.019648,-413.012231,-413.011287,-413.052338,27.517,-1536.585053354,-1545.262247806,-1553.559171804,-1433.608943927
gdb_30304,CC1CCC2=C1NC=C2,2.82332,1.5915,1.07007,1.7243,86.26,-0.188,0.0495,0.2375,1148.0673,0.174326,-366.06399,-366.056089,-366.055145,-366.09619,31.441,-2009.87995155,-2022.6980778931,-2033.959981916,-1874.0932790401
gdb_89584,CC1CC2(CCOC2)O1,3.95329,1.06306,1.01734,2.3873,78.35,-0.2425,0.0811,0.3236,1276.9889,0.18277,-424.223012,-424.214314,-424.21337,-424.257195,32.802,-1984.9201535661,-1998.1260804711,-2009.980980499,-1843.4884100921
gdb_121907,CC(O)C(C)CCCO,3.34019,0.6196,0.54886,0.1998,86.1,-0.2605,0.0742,0.3347,2070.7173,0.226133,-426.628002,-426.616112,-426.615168,-426.665803,42.73,-2238.3697836481,-2253.1269128011,-2267.353796849,-2072.4664441921
gdb_120317,OCCC1C2OCC12O,3.28523,0.90157,0.81226,1.828,71.95,-0.2266,0.0605,0.2871,1444.4309,0.157582,-460.098114,-460.088846,-460.087901,-460.13272,34.113,-1770.2123016351,-1781.282815413,-1791.951095922,-1642.160932568
gdb_127433,Cc1cc(n(n1)C)CO,3.20449,1.14871,0.90133,1.2791,80.46,-0.2301,0.0142,0.2443,1321.2507,0.159528,-419.23413,-419.224592,-419.223648,-419.26874,34.092,-1831.364308703,-1842.265395051,-1852.934303069,-1703.211283178
gdb_107177,CCC12CN1C1C(C)C21,3.34819,1.19393,1.10595,1.5786,85.78,-0.2132,0.0719,0.2851,1243.382,0.193665,-367.12453,-367.115464,-367.114519,-367.158233,35.158,-2047.526726496,-2061.390910342,-2073.838178866,-1899.312238241
gdb_87114,OC1CC1(O)C(=O)C=O,3.38595,1.05763,0.92618,5.3769,64.4,-0.24,-0.091,0.149,1235.3382,0.108407,-494.883213,-494.873934,-494.87299,-494.918218,32.867,-1499.3693770911,-1506.8781497851,-1515.1750737831,-1398.0542839871
gdb_3519,C1OC1C1CCO1,5.69428,2.13848,2.01571,1.5957,56.51,-0.2473,0.074,0.3213,691.9407,0.125476,-345.606551,-345.600052,-345.599108,-345.637528,23.154,-1406.4666696411,-1415.719917355,-1424.018096371,-1308.019292667
gdb_130581,c1nnn(n1)C(=O)C#N,3.82773,1.37578,1.01203,2.8739,61.11,-0.3261,-0.1315,0.1946,1027.4851,0.054777,-463.77021,-463.763287,-463.762342,-463.802456,23.474,-1095.465679133,-1100.008844293,-1105.340160757,-1025.074229549
gdb_96374,CC1OCOCC11CO1,2.3804,1.74109,1.14851,0.3147,70.86,-0.2522,0.0771,0.3293,1084.3067,0.159735,-460.141329,-460.133275,-460.132331,-460.173694,31.307,-1797.3301030701,-1809.162412774,-1819.831320792,-1667.872486334
gdb_85129,CC1CC(=O)C11CCC1,2.12016,1.67114,1.13643,2.7552,82.88,-0.2316,-0.0169,0.2147,1165.1351,0.181804,-387.095935,-387.086944,-387.086,-387.129953,34.071,-2041.854045136,-2054.8767394131,-2066.731639441,-1900.574786349
gdb_123840,c1c2c(n[nH]1)C=CCC2,3.59797,1.56653,1.12235,2.2736,81.95,-0.2071,-0.0043,0.2028,1047.608,0.14072,-380.915488,-380.90871,-380.907766,-380.946469,27.427,-1768.432058602,-1779.288591811,-1788.771507819,-1651.62878836
gdb_48102,O=CC(=O)C1CC1C#C,2.76254,1.13427,1.01441,1.4478,74.54,-0.2502,-0.0955,0.1547,1206.029,0.109478,-420.596547,-420.587658,-420.586713,-420.630901,31.69,-1592.835587623,-1600.590343845,-1608.886640334,-1491.624033504
gdb_76131,CC(=O)C1C(O)C1(C)C,2.25104,1.2945,1.11457,3.356,81.2,-0.2371,-0.0237,0.2135,1248.3503,0.179301,-424.246573,-424.23635,-424.235406,-424.281306,38.012,-1999.7048931151,-2011.953868795,-2023.808768823,-1858.618279591
gdb_118159,COCC(O)C1CCO1,3.14782,0.90852,0.82057,1.0252,75.64,-0.2505,0.0706,0.3211,1503.3681,0.181313,-461.328055,-461.31814,-461.317196,-461.363853,35.175,-1914.1597286901,-1926.601349633,-1938.456249661,-1773.485388579
gdb_7661,CC1(O)C2NC1C2O,3.20105,2.24826,1.57442,1.8718,64.63,-0.2418,0.0585,0.3003,832.6199,0.142348,-400.924771,-400.917534,-400.91659,-400.955542,29.346,-1553.3577414151,-1563.924992975,-1573.408536492,-1438.660391377
gdb_129146,N=C1N=NOC(=N1)C#N,2.29868,0.896,0.65926,4.7562,61.87,-0.3053,-0.1011,0.2041,1515.1478,0.047682,-463.84395,-463.833025,-463.832081,-463.885331,31.663,-1141.738192793,-1143.770066935,-1149.102010908,-1077.079037924
gdb_81155,OC1C2CC1(CO2)C#C,2.60898,1.64177,1.23703,1.8121,74.5,-0.2458,0.0297,0.2754,1023.7387,0.135676,-421.761777,-421.753928,-421.752984,-421.793794,31.23,-1696.1762797791,-1706.360750849,-1715.8436668571,-1580.127275355
gdb_112110,OCC1C=CCOC1=N,2.96153,1.36213,0.96843,4.3832,75.72,-0.2458,0.001,0.2468,1188.9824,0.148837,-439.098867,-439.090478,-439.089534,-439.134044,30.929,-1758.7564973311,-1769.4900387761,-1779.565950789,-1637.6968335421
gdb_9039,CC(C=O)C#CC#N,5.0566,0.85999,0.75902,3.7719,73.97,-0.2751,-0.0653,0.2098,1385.2472,0.093319,-361.45916,-361.450614,-361.44967,-361.493336,28.529,-1398.5437410071,-1404.735999819,-1411.847559316,-1312.98100633
gdb_78911,CC1C2C3CC2C2C3N12,3.35944,1.79563,1.61211,1.553,80.15,-0.234,0.0946,0.3286,925.0959,0.174855,-365.990288,-365.983817,-365.982873,-366.020723,27.916,-1963.6312832321,-1977.3467474451,-1988.608651468,-1826.737057337
gdb_3504,O=CN1C2CC1C2,6.6433,2.11415,2.07202,3.8934,59.44,-0.2364,0.0137,0.2501,663.259,0.114443,-324.522792,-324.517031,-324.516087,-324.552413,21.698,-1341.978824729,-1350.806621341,-1358.511804352,-1249.31394319
gdb_108940,OCC1=CC2(CN2)CC1,3.23773,1.05401,0.85961,2.5284,84.17,-0.2129,0.0229,0.2358,1375.0447,0.171512,-403.13113,-403.12221,-403.121266,-403.165162,33.44,-1915.3350530471,-1927.51312021,-1938.775024233,-1780.4419533531
gdb_89831,CN1CC2(CC2)OC1=O,3.31588,1.31614,1.03697,4.6492,73.61,-0.2435,0.0573,0.3008,1172.215,0.147903,-439.123455,-439.11501,-439.114066,-439.156906,31.109,-1774.185688623,-1784.884089564,-1794.960001577,-1652.0429443
gdb_62284,NC1(C#N)C2C3NC1C23,3.33936,1.56593,1.34631,4.4193,71.9,-0.2411,0.0273,0.2684,955.7507,0.126314,-396.85837,-396.851162,-396.850218,-396.889705,28.922,-1583.985828196,-1593.683352282,-1602.573272285,-1473.782070107
gdb_27140,OC1=C(OC=N)OC=C1,3.2681,1.184,0.90264,2.3899,67.13,-0.212,0.0051,0.2172,1216.747,0.100394,-473.828753,-473.820667,-473.819723,-473.862388,29.099,-1453.2669183701,-1460.635756557,-1468.3396845501,-1357.725535575
gdb_80686,CC1C2CC(C=O)=CC12,3.29254,1.11766,1.08735,3.6234,84.94,-0.2416,-0.0534,0.1882,1207.381,0.159604,-385.90951,-385.90126,-385.900316,-385.942378,31.562,-1925.2132997251,-1936.9238726831,-1947.592780701,-1796.5833673601
gdb_9607,CC1(CO)OC1C#N,5.22643,1.21583,1.1197,2.9132,62.42,-0.2846,-0.0069,0.2777,1042.4034,0.116834,-399.786872,-399.778416,-399.777472,-399.819973,29.901,-1467.1674977381,-1475.192710339,-1483.490261846,-1367.303205442
gdb_61036,CC(C=O)C1NCC1=O,2.74333,1.18156,0.86571,3.7853,73.26,-0.2473,-0.0394,0.2079,1305.31,0.145221,-439.085634,-439.076269,-439.075325,-439.120629,33.155,-1750.4526707341,-1760.573763395,-1770.649675408,-1629.278800307
gdb_70490,OC12CC1CC2OC=O,3.24052,1.02853,0.90878,3.1839,70.56,-0.2629,0.009,0.2719,1292.9911,0.134323,-458.949224,-458.940629,-458.939685,-458.983407,31.448,-1677.1251065391,-1686.8408283861,-1696.323744394,-1562.179262937
gdb_93954,CC1COC(C1)C1CO1,3.97438,0.94513,0.82473,1.511,78.98,-0.2473,0.0808,0.3281,1444.2967,0.18259,-424.212176,-424.203181,-424.202237,-424.246861,33.198,-1978.1204660421,-1991.140022774,-2002.994922802,-1837.0037320861
gdb_133089,COc1cc(ncn1)F,4.12614,1.14019,0.89838,2.718,67.03,-0.2643,-0.0303,0.234,1193.0903,0.101876,-478.033278,-478.025872,-478.024927,-478.065547,26.913,-1472.777428198,-1480.572972505,-1488.276272989,-1376.414008613
gdb_48228,C#CC(=N)N(C=N)C=O,2.74333,1.36613,0.94076,2.5934,75.16,-0.2589,-0.0589,0.2,1171.7892,0.099431,-432.849196,-432.840241,-432.839296,-432.883654,31.301,-1441.895827781,-1448.719360647,-1456.422661131,-1346.766718399
gdb_9859,CC#CCC1(CC1)O,4.83767,0.9861,0.95717,1.6549,76.57,-0.2436,0.0495,0.2931,1301.6428,0.151319,-347.767747,-347.758445,-347.7575,-347.802881,33.158,-1740.103792306,-1750.2650455431,-1760.340957556,-1622.0229137401
gdb_68192,CC12CC(C1)C(C2)C#N,3.51619,1.19565,1.11218,4.3127,83.08,-0.304,0.0362,0.3403,1172.0922,0.172986,-366.031952,-366.02399,-366.023046,-366.06417,31.75,-1989.7758182081,-2002.5556665021,-2013.817570525,-1854.0004408601
gdb_76148,CC1(C)C(N)C1(N)C#N,2.08071,1.45598,1.19133,4.7404,81.04,-0.2253,0.0301,0.2553,1167.5993,0.169696,-399.322398,-399.311862,-399.310918,-399.357149,38.733,-1874.4823346201,-1885.6457197301,-1896.907623753,-1739.680223731
gdb_34836,C#CC1C2NC1C2C#N,3.56672,1.16678,0.97468,2.826,77.58,-0.2651,0.007,0.2721,1170.5401,0.112871,-379.56975,-379.562136,-379.561192,-379.601971,29.087,-1551.820971874,-1560.3758020711,-1568.672726069,-1449.166774564
gdb_13620,CC1NC1C(O)CO,2.59259,1.65048,1.3107,3.2225,67.62,-0.2412,0.0612,0.3025,1023.7559,0.165391,-402.165126,-402.156422,-402.155478,-402.198203,32.646,-1703.840047196,-1715.2638485411,-1725.933384068,-1577.21877114
gdb_45552,N=C1OC2CCCC2O1,3.68919,1.36068,1.12929,4.6578,72.33,-0.2471,0.0594,0.3065,1093.959,0.150821,-439.129662,-439.122351,-439.121406,-439.162908,28.104,-1778.080636986,-1789.490633133,-1799.565917637,-1655.809253318
gdb_53277,CC#CC1NC1C(N)=O,2.43224,1.0428,0.86672,3.2961,78.4,-0.236,0.0166,0.2526,1397.5336,0.134744,-417.991947,-417.982046,-417.981102,-418.028551,34.474,-1679.73491647,-1688.6311115631,-1698.1140275711,-1566.204105663
gdb_54707,[O-]C(=O)C1C2C3[NH2+]C1C23,3.70809,1.43139,1.25292,6.5838,67.17,-0.2389,0.0178,0.2567,990.0015,0.126695,-437.848402,-437.841785,-437.840841,-437.879686,26.363,-1601.9300755601,-1611.9984574651,-1620.888377468,-1491.7984810061
gdb_20758,Cc1c(c(on1)C)N,3.37552,1.95858,1.2616,3.8229,68.55,-0.2076,0.0075,0.2151,951.466,0.129882,-379.928286,-379.919805,-379.918861,-379.961163,30.137,-1543.635116969,-1552.533194589,-1561.423742101,-1436.892698524
gdb_115309,CCC1CCN(C)C1=O,2.47912,1.33666,0.99298,3.4592,83.57,-0.2335,0.0346,0.2681,1295.3496,0.195137,-404.408746,-404.39901,-404.398066,-404.443585,35.363,-2089.198971677,-2102.642096984,-2115.089993017,-1941.441309974
gdb_2162,CC1OCOC1=O,3.57354,3.32165,1.96525,2.7333,49.55,-0.2742,0.0009,0.2751,646.5752,0.102021,-381.630276,-381.623783,-381.622839,-381.661018,22.584,-1285.021087817,-1292.500367588,-1299.612554594,-1199.541184328
gdb_28403,NC1=NC=C(O)NC1=N,3.23987,1.42025,0.98797,2.7168,76.35,-0.1757,-0.0145,0.1612,1115.5875,0.114759,-450.169012,-450.161091,-450.160147,-450.200971,31.238,-1493.636454867,-1501.996757274,-1510.293681272,-1389.945612689
gdb_90012,CC1CC2(COC2=N)O1,3.08753,1.32915,1.09591,2.641,73.15,-0.2559,0.0077,0.2636,1145.192,0.147297,-439.069259,-439.060926,-439.059982,-439.102716,31.149,-1740.1772108591,-1750.945892808,-1761.021804821,-1618.03823159
gdb_30327,OC1CCC2=C1OC=C2,2.93614,1.60691,1.1381,2.1428,74.46,-0.22,0.0091,0.2291,1056.8244,0.138472,-421.85525,-421.847885,-421.846941,-421.887232,28.693,-1754.8314285361,-1765.3196139621,-1774.80252997,-1638.760461297
gdb_48450,N=C1OCC1(C=O)C#N,1.88565,1.71713,1.29446,2.329,64.92,-0.2925,-0.0703,0.2222,1014.3938,0.087987,-452.748485,-452.740298,-452.739354,-452.781915,28.455,-1390.9697073771,-1397.386614411,-1404.497546399,-1301.933082876
gdb_116401,CCN1CCOCC1=O,2.61558,1.3677,0.98904,3.489,76.24,-0.2332,0.0293,0.2625,1235.5786,0.172156,-440.321537,-440.312582,-440.311638,-440.355965,32.781,-1898.141306447,-1910.2967832861,-1921.558687309,-1763.240676645
gdb_75198,CC1=CCC2(C)CC12O,2.49376,1.60421,1.1864,1.2679,84.46,-0.2176,0.028,0.2455,1136.6247,0.181056,-387.099755,-387.090417,-387.089473,-387.13296,36.268,-2044.2511295161,-2057.0560781701,-2068.910978198,-1902.4617059121
gdb_15086,CCC(OC)C1CN1,2.86618,1.53809,1.12871,2.4223,74.73,-0.2374,0.0777,0.3151,1135.5927,0.187775,-366.226973,-366.217443,-366.216499,-366.261553,33.939,-1878.982829168,-1891.666041076,-1903.521568613,-1740.189761039
gdb_82095,CC1C2NC2C1C1CO1,2.85794,1.2954,1.04099,2.3008,78.62,-0.2302,0.0768,0.307,1202.0671,0.171201,-403.076437,-403.068008,-403.067064,-403.10976,32.219,-1881.01470331,-1893.5008773921,-1904.762781415,-1745.676699735
gdb_28474,Cc1cnc(cc1O)O,3.17051,1.3505,0.95273,2.6012,75.56,-0.2263,-0.0052,0.221,1175.3011,0.125559,-437.968278,-437.960345,-437.959401,-438.000441,30.655,-1677.153344444,-1686.3959245051,-1695.285844508,-1567.573330301
gdb_29238,Cc1c[nH]c(=O)[nH]c1=O,3.20844,1.4001,0.9806,4.027,70.99,-0.2402,-0.0354,0.2048,1132.0629,0.114793,-454.057874,-454.050014,-454.04907,-454.090379,29.25,-1584.7714694641,-1593.170677429,-1601.467601427,-1481.783437366
gdb_94732,CC1COC2(C)CCC12,2.58752,1.47691,1.23073,1.3444,84.5,-0.2385,0.0793,0.3178,1161.1778,0.20636,-388.301846,-388.292948,-388.292004,-388.334991,35.166,-2170.7224309211,-2185.5805890231,-2198.621481061,-2015.524395005
gdb_111566,COC1C2CN3C2CC13,3.31817,1.48971,1.2784,1.8845,78.42,-0.2217,0.0897,0.3114,1058.3252,0.17323,-403.079762,-403.072405,-403.071461,-403.111562,29.519,-1883.1011707351,-1896.2600344651,-1907.521938488,-1746.807470953
gdb_86517,CC1CN(C1)C(=N)C#N,3.34835,1.02065,0.84242,3.7347,81.48,-0.2386,-0.0401,0.1985,1374.4476,0.147824,-398.13199,-398.122782,-398.121838,-398.166899,32.634,-1755.342220862,-1765.561832436,-1775.637744449,-1634.010218167
gdb_95984,CC1[NH2+]CCC1C([O-])=O,2.23835,1.54603,1.23368,5.8335,74.45,-0.2473,0.0275,0.2748,1110.6623,0.173328,-440.334477,-440.325962,-440.325018,-440.367758,32.301,-1906.2612729071,-1918.6928537061,-1929.954757729,-1770.6408902821
gdb_74020,CC1=C2COC2C2NC12,2.47203,1.9266,1.26741,2.5497,78.7,-0.2276,0.0019,0.2295,1015.3744,0.148854,-401.881044,-401.873518,-401.872574,-401.912893,29.378,-1758.746457187,-1770.022166408,-1780.098078421,-1635.854467118
gdb_88050,OC1CC11COC1C#N,2.41629,1.37442,1.11376,5.0299,69.34,-0.2742,-0.003,0.2712,1120.4668,0.123178,-437.844875,-437.836383,-437.835438,-437.878442,30.881,-1599.7168513171,-1608.6086538471,-1617.497946341,-1491.01785981
gdb_91835,CC1CC2NC2(C1)C#N,3.40552,1.14736,0.98647,3.4651,80.88,-0.2612,0.0154,0.2767,1243.4111,0.161,-382.079572,-382.07127,-382.070326,-382.112616,31.894,-1871.053625444,-1882.7309404251,-1893.399848443,-1742.173944497
gdb_125433,Cc1nc(=O)c(no1)N,3.33056,1.45091,1.01735,2.0556,68.55,-0.2488,-0.0582,0.1907,1097.7331,0.100228,-470.024901,-470.016537,-470.015593,-470.058502,29.981,-1415.476443863,-1422.670207039,-1430.3741350321,-1319.553535596
gdb_117362,CCCC(=O)OC1CC1,5.3451,0.65418,0.61774,1.6341,80.87,-0.2649,0.0184,0.2833,1893.284,0.180133,-424.253874,-424.243566,-424.242622,-424.291821,36.022,-2004.2863363241,-2016.481973739,-2028.336873767,-1865.2165367261
gdb_105278,CCC1(CN1C=O)C#C,2.27599,1.25245,1.04765,3.3294,80.1,-0.2556,-0.0051,0.2505,1239.8945,0.144582,-401.91254,-401.902855,-401.901911,-401.947284,34.92,-1778.510480651,-1788.431397941,-1798.507309954,-1657.4351291371
gdb_104673,CCC1(CC)C2CC1O2,1.91191,1.69737,1.10947,1.8626,85.03,-0.2333,0.0833,0.3166,1225.0312,0.204715,-388.222279,-388.21286,-388.211916,-388.256556,36.251,-2120.7934223181,-2135.3246482311,-2148.365540269,-1966.3057265901
gdb_21583,c1c(nnn1C=O)N,7.86698,1.33013,1.13916,5.6744,61.22,-0.2304,-0.0651,0.1653,953.9673,0.084708,-410.843533,-410.836679,-410.835734,-410.874611,24.702,-1193.586123918,-1199.949692687,-1206.46762867,-1111.840526488
gdb_45879,O=C1CC=CCC2CN12,2.30474,1.98972,1.27148,3.8795,77.4,-0.2331,-0.0067,0.2264,1008.0971,0.149618,-401.954454,-401.946856,-401.945912,-401.986544,29.561,-1804.8118928771,-1816.0424214501,-1826.118333463,-1682.0711324771
gdb_122265,C#CC1(CC1)OCCO,2.75892,1.01989,0.81816,1.8064,78.76,-0.2485,0.0315,0.28,1424.4365,0.15626,-422.960226,-422.950423,-422.949479,-422.995667,36.075,-1820.362193406,-1831.097617378,-1841.766525396,-1693.0908180261
gdb_67459,OC12C3CC1OCC2O3,2.2648,1.9132,1.87134,1.7522,66.68,-0.2424,0.0544,0.2968,881.2388,0.136453,-458.925343,-458.918061,-458.917117,-458.957003,28.49,-1662.1395641101,-1672.6792052741,-1682.1621212821,-1545.6105153011
gdb_45949,O=C1COC(=O)C11CN1,2.32203,2.00384,1.17417,2.9222,63.38,-0.2643,-0.0636,0.2007,980.3913,0.101397,-473.84951,-473.842087,-473.841143,-473.881761,27.176,-1466.2921226831,-1474.076999337,-1481.78092733,-1369.882267432
gdb_56922,CC(C#C)C1CC1C#N,2.13875,1.30223,0.966,4.2361,82.13,-0.2682,0.0273,0.2955,1271.3516,0.145844,-364.784711,-364.775224,-364.77428,-364.819402,34.75,-1834.9724854531,-1845.0182770341,-1855.094189047,-1714.1198996341
gdb_90338,CC1NC2=NCCC12O,2.43434,1.59216,1.44381,1.944,76.19,-0.2231,0.0129,0.236,1029.9636,0.159982,-419.183719,-419.175318,-419.174374,-419.216231,32.753,-1799.730952504,-1811.345516585,-1822.014424603,-1670.261413097
gdb_132535,Cc1cnc(nc1F)N,3.16428,1.40762,0.98049,1.1716,72.58,-0.225,-0.0229,0.2021,1133.0648,0.113582,-458.175693,-458.167717,-458.166773,-458.208208,29.77,-1549.873183938,-1558.199600859,-1566.496524857,-1446.9265674341
gdb_72205,OC12CC3CN4C1C2C34,3.30244,1.84113,1.59715,2.4357,73.51,-0.206,0.0629,0.269,884.3592,0.15024,-401.882096,-401.875707,-401.874763,-401.912316,27.66,-1759.406596655,-1771.3957836091,-1781.471695622,-1635.492394425
gdb_18196,C#CC1OCC2CC12,4.30183,1.73634,1.43235,1.8029,69.95,-0.2569,0.0375,0.2943,883.4673,0.130906,-346.555801,-346.548822,-346.547878,-346.586868,27.156,-1607.448389706,-1617.290240862,-1626.180788374,-1500.186393809
gdb_119314,CCNC1(COC1)C=O,2.36798,1.18003,0.92334,0.8374,75.9,-0.2295,-0.0333,0.1962,1341.5118,0.169273,-440.25636,-440.246594,-440.24565,-440.291756,34.606,-1857.242152354,-1868.8887193941,-1880.150623417,-1722.948951264
gdb_130103,c1(nn2c(o1)nnn2)N,5.78523,1.41563,1.1381,7.6548,58.38,-0.2664,-0.0244,0.242,944.9714,0.068239,-480.994829,-480.988576,-480.987632,-481.025401,23.585,-1087.469331946,-1093.320853371,-1099.245793349,-1009.033844491
gdb_54781,CC(=O)N1C2CC1C=C2,3.50454,1.34407,1.19878,3.7164,77.28,-0.2274,-0.0068,0.2206,1083.4779,0.147667,-401.92687,-401.918923,-401.917979,-401.959728,30.38,-1787.502684621,-1798.514212553,-1808.590124566,-1665.243851133
gdb_119741,OCCC12CCC1OC2,3.39524,0.96332,0.86305,2.239,78.06,-0.2398,0.0653,0.3051,1400.1807,0.182233,-424.184703,-424.175586,-424.174642,-424.219144,33.802,-1960.8809112851,-1973.8239119191,-1985.678811947,-1819.611065133
gdb_120634,CCCC1CC1(O)CO,4.67115,0.66837,0.64181,2.0002,83.62,-0.2387,0.0638,0.3025,1848.1757,0.203418,-425.412763,-425.401882,-425.400938,-425.44902,39.799,-2103.6479939111,-2117.2611741571,-2130.302066195,-1950.1467423311
gdb_24659,C1NC1C1=NC=CC=C1,4.39927,1.14839,0.97402,0.6364,82.82,-0.2403,-0.0176,0.2227,1203.922,0.13964,-380.903707,-380.896542,-380.895597,-380.935781,27.681,-1761.039375073,-1771.653062299,-1781.135350798,-1644.921972168
gdb_32079,Cc1ccnc(n1)CO,3.69942,1.15612,0.89052,4.1691,78.05,-0.2516,-0.0455,0.2062,1276.5257,0.136634,-418.070868,-418.06231,-418.061366,-418.105398,30.619,-1729.2585542591,-1738.9974939391,-1748.480409947,-1614.426289786
gdb_72299,OC12CN=C3C1C1C2N31,2.84251,2.43925,1.67912,3.8167,68.54,-0.209,-0.053,0.156,793.8529,0.112647,-416.654538,-416.648285,-416.64734,-416.684572,26.498,-1468.350352203,-1477.75859464,-1486.054891129,-1364.0677690381
gdb_110235,CCC1C2C(=O)OC12C,2.11183,1.52388,1.04878,4.3562,76.16,-0.2682,0.0048,0.273,1215.382,0.157707,-423.039913,-423.030883,-423.029939,-423.073902,33.473,-1870.3665030891,-1881.5869915181,-1892.2558995361,-1742.183984641
gdb_10463,C#CC1(CC1)NC=O,2.89163,1.76166,1.37663,3.3367,68.5,-0.25,0.0176,0.2676,932.4952,0.117226,-362.634424,-362.626286,-362.625342,-362.667352,29.754,-1508.180858469,-1516.406246441,-1524.703797948,-1408.464030788
gdb_50222,O=CC1OC2C3CC2C13,3.98595,1.36507,1.30708,3.3422,72.26,-0.2422,-0.0257,0.2165,1004.908,0.136733,-421.78315,-421.776262,-421.775317,-421.814862,26.936,-1709.588029636,-1720.375536855,-1729.857825354,-1593.347634967
gdb_1628,CC(O)C(C)C=O,3.61348,1.99434,1.40803,3.0994,60.93,-0.2447,-0.0154,0.2293,877.0456,0.145215,-346.867382,-346.858616,-346.857672,-346.900579,30.661,-1569.7978497061,-1579.405640005,-1588.889811031,-1459.37258094
gdb_99643,CN1CC1C(CO)C#C,2.35869,1.15153,0.84457,1.3556,82.11,-0.231,0.0407,0.2716,1390.9869,0.168488,-403.070889,-403.060801,-403.059857,-403.106134,36.98,-1877.5332833781,-1888.9784200291,-1900.240324052,-1743.401352101
gdb_17197,OC1C2CC1C21CN1,4.99437,1.61698,1.45526,2.6622,68.84,-0.2368,0.0768,0.3136,886.5714,0.14334,-363.768558,-363.761742,-363.760798,-363.799103,27.469,-1592.008530761,-1602.840591119,-1612.324134636,-1477.425387361
gdb_82610,CC1C2CC3C(O)C3N12,2.3506,1.80908,1.41261,2.4448,78.41,-0.2109,0.0654,0.2763,1014.602,0.171775,-403.085714,-403.07746,-403.076516,-403.118417,32.405,-1886.8361043031,-1899.4320924601,-1910.693996483,-1751.1090451481
gdb_66195,CC1(CC=CCO1)C#N,2.28321,1.56337,1.43522,3.3198,76.69,-0.2592,0.0088,0.2681,1038.3663,0.14763,-401.971486,-401.963044,-401.9621,-402.004196,32.14,-1815.4996261651,-1826.2005371421,-1836.276449155,-1693.1479213451
gdb_13946,OC1COC11COC1,3.44906,1.8553,1.49213,3.5408,60.42,-0.2459,0.0548,0.3006,867.5243,0.129633,-420.823407,-420.815794,-420.81485,-420.855804,27.475,-1502.021857634,-1511.464613066,-1520.355160578,-1395.082401363
gdb_30776,Cc1c(ccn1C)NC,3.16518,1.1961,0.88385,1.5545,88.94,-0.1623,0.0524,0.2148,1359.9527,0.182473,-383.299051,-383.288921,-383.287976,-383.334333,36.524,-2008.436053341,-2020.7433873581,-2032.597659877,-1867.589775764
gdb_112503,OCC1OC(C#C)C1=O,2.28229,1.27207,1.00126,1.3349,68.72,-0.2561,-0.0478,0.2083,1199.0504,0.109524,-457.70851,-457.699583,-457.698639,-457.743091,31.784,-1526.4175250271,-1534.1478083981,-1542.444732396,-1425.092391779
gdb_118325,CCCN(C=O)C(=O)C,2.27773,1.0922,0.79321,6.0781,77.98,-0.2396,-0.0241,0.2155,1477.6509,0.16825,-440.336857,-440.326387,-440.325443,-440.373531,36.468,-1907.7547443271,-1918.9595450311,-1930.221449054,-1774.263499739
gdb_46344,O=C1COC1C#CC#N,4.14908,0.76847,0.68913,4.5577,76.02,-0.2788,-0.0722,0.2066,1517.2211,0.075892,-435.452765,-435.444691,-435.443746,-435.48667,27.754,-1354.3495371551,-1359.949427471,-1366.466735945,-1272.604567234
gdb_101232,CCC(C)C1CC(C)O1,3.50581,0.8427,0.81668,1.4009,89.57,-0.2392,0.0839,0.3231,1607.6761,0.227349,-389.492136,-389.481403,-389.480459,-389.528507,39.527,-2289.7884986171,-2305.2722831921,-2319.49916724,-2123.2438449631
gdb_126099,CC1OCC2=NON=C12,3.15398,1.61666,1.12944,2.7911,66.84,-0.2747,-0.0534,0.2213,1023.7008,0.113216,-453.895757,-453.888504,-453.887559,-453.927891,26.922,-1483.0415929111,-1491.821698839,-1500.117995328,-1379.820754974
gdb_12757,OC12CC1NC2C#C,3.34617,1.79371,1.48751,0.9736,67.12,-0.2209,0.0321,0.253,876.209,0.117627,-362.565701,-362.558189,-362.557245,-362.597185,29.014,-1465.056557462,-1473.6747660681,-1481.972317575,-1364.433606785
gdb_99432,CCC(C#C)C#CC#C,3.17957,0.73421,0.61431,0.973,97.35,-0.2452,-0.0165,0.2287,1781.0194,0.131971,-347.467543,-347.457312,-347.456368,-347.503124,36.846,-1784.893502199,-1793.5845018491,-1803.067417857,-1671.5929871951
gdb_78500,CC1C2C3(C)OC1C23C,2.45898,1.59071,1.27177,1.7786,82.86,-0.2205,0.0899,0.3104,1125.1002,0.180963,-387.044368,-387.035337,-387.034393,-387.077445,34.807,-2009.4952885331,-2022.4928824501,-2034.347782478,-1867.6255437771
gdb_22873,ON=C1COC(=O)C1O,3.17071,1.27668,0.94096,2.9264,61.55,-0.2699,-0.0341,0.2358,1148.8029,0.099724,-510.944233,-510.935977,-510.935032,-510.977733,29.729,-1389.0558049271,-1396.317339075,-1404.020639559,-1293.173684745
gdb_106350,OCC12CC(C1)(O2)C=O,4.80337,0.95634,0.92221,1.2176,70.1,-0.2584,-0.0453,0.2131,1271.6199,0.13343,-458.894759,-458.886042,-458.885098,-458.928941,31.73,-1642.9478288541,-1652.586994603,-1662.0699106111,-1528.0013577431
gdb_71183,NC12CN3C(C13)C2C#N,2.66032,1.67274,1.34665,3.5858,71.87,-0.2443,0.0126,0.2569,971.5943,0.125733,-396.866376,-396.858921,-396.857977,-396.898177,29.041,-1589.00966525,-1598.552194613,-1607.442114616,-1479.098326355
gdb_118414,CCOC(CO)C#CC,2.22995,0.8403,0.68192,1.9808,85.46,-0.2435,0.0422,0.2857,1766.9347,0.178806,-424.189196,-424.177661,-424.176717,-424.228335,38.973,-1963.700309222,-1975.1259930941,-1986.980893122,-1825.3785003521
gdb_50088,O=CC1CC1CC1CO1,4.26535,0.71496,0.66087,3.0756,78.3,-0.2481,-0.0199,0.2282,1676.014,0.157697,-422.998212,-422.989133,-422.988189,-423.033327,32.632,-1844.1987502801,-1855.3884907681,-1866.057398786,-1716.7228069661
gdb_84667,OC1C=CC2CC2C=C1,2.37184,1.72569,1.43946,1.3205,82.57,-0.2288,0.0014,0.2302,1009.2351,0.161414,-385.873603,-385.865818,-385.864874,-385.905399,31.459,-1902.6813340621,-1914.683698705,-1925.352606723,-1773.3787120491
gdb_81128,CC1N2CC1(CC#C)C2,3.34259,1.10542,0.98076,1.534,85.04,-0.2248,0.0506,0.2754,1278.8163,0.170061,-365.902065,-365.893182,-365.892238,-365.935865,34.107,-1908.270556725,-1920.4724692301,-1931.734373253,-1773.487898615
gdb_66997,CC12C3CC(CC1=O)N23,2.52595,1.99771,1.39565,2.351,75.34,-0.2427,-0.0205,0.2223,963.0777,0.148609,-401.946196,-401.938704,-401.937759,-401.977919,29.593,-1799.6299235551,-1810.9269680821,-1821.002252586,-1676.6588673521
gdb_23614,ON=C(C1CN1)C1CN1,1.92114,1.56349,0.97019,1.8696,77.07,-0.236,-0.0123,0.2237,1226.831,0.14824,-435.158444,-435.149631,-435.148687,-435.192702,32.464,-1635.266491185,-1645.733341305,-1655.809253318,-1513.269956459
gdb_60364,CC(O)COC(C)C#C,2.8097,0.83007,0.66968,1.7892,81.68,-0.2658,0.0361,0.302,1696.9927,0.17813,-424.18402,-424.172914,-424.17197,-424.220817,39.855,-1960.452322638,-1972.147207871,-1984.002107899,-1820.6608876901
gdb_26181,Cc1c[nH]c(n1)C(C)C,3.79515,0.94394,0.91033,3.0288,86.48,-0.2057,0.0414,0.2471,1436.0031,0.182669,-383.33257,-383.322779,-383.321835,-383.36791,35.957,-2029.469527512,-2041.9895870801,-2053.844487108,-1888.659645457
gdb_23813,c1c(c(=O)onn1)F,3.4592,2.37809,1.40926,3.4026,49.25,-0.2959,-0.1154,0.1804,743.0844,0.046905,-474.584811,-474.578739,-474.577794,-474.615307,21.602,-959.217787508,-963.406410083,-968.145358051,-897.354812743
gdb_23703,Cc1cnc(cn1)F,5.89515,1.52518,1.22084,1.7943,62.96,-0.2623,-0.0557,0.2066,911.5621,0.096076,-402.80538,-402.798752,-402.797808,-402.836621,24.076,-1370.293285827,-1377.688479392,-1384.800038889,-1282.667929067
gdb_40005,C1CC11CC2CC1C=C2,3.1539,1.56053,1.47375,0.149,85.87,-0.2313,0.0226,0.2539,1009.0417,0.185928,-349.951086,-349.944076,-349.943132,-349.982063,30.23,-2087.635846758,-2101.9022638731,-2113.757163901,-1944.704356774
gdb_96294,CC1OCCCC(=N)O1,2.04596,1.81558,1.14487,2.4131,76.65,-0.2552,0.0252,0.2804,1128.8857,0.172009,-440.302612,-440.293921,-440.292977,-440.336383,32.881,-1886.2656986221,-1898.5868378371,-1909.84874186,-1750.9527954071
gdb_66567,CC12C3C4CC1(O)C4N23,2.387,2.24036,1.59163,2.5332,73.88,-0.2211,0.066,0.2871,905.6816,0.147826,-401.868238,-401.860866,-401.859922,-401.899463,30.054,-1750.7105769331,-1762.0829225401,-1772.158834553,-1627.4270212481
gdb_84892,CC1C=CCCC1C#C,1.95029,1.73172,1.22958,0.5663,88.79,-0.2376,0.026,0.2636,1143.4923,0.182902,-349.944155,-349.935249,-349.934304,-349.977268,34.984,-2083.2865818791,-2096.3632419301,-2108.217514449,-1941.695451119
gdb_56899,OC(C#N)C1CC(O)C1,2.67346,1.11744,0.98362,3.7863,72.16,-0.2731,0.0157,0.2888,1252.8556,0.146757,-439.075302,-439.06614,-439.065196,-439.109515,33.832,-1743.9692477461,-1754.217724734,-1764.293636747,-1622.304665281
gdb_116842,CCCC#CC(=O)C=O,3.51143,0.63544,0.54347,2.9473,82.49,-0.2567,-0.1013,0.1553,1988.0232,0.13228,-421.820977,-421.810645,-421.809701,-421.858902,34.285,-1733.3248125791,-1741.9511788021,-1751.4340948101,-1620.9831313271
gdb_105571,COC1(CCC1=O)C#N,1.9849,1.60937,1.31354,3.0091,70.37,-0.2527,-0.0572,0.1955,1065.3919,0.121895,-437.886294,-437.877163,-437.876219,-437.920603,32.081,-1625.7076465881,-1634.1984708671,-1643.08839087,-1517.4742667591
gdb_29744,Cc1ncc(n1C)C=O,3.38416,1.24607,0.92127,5.3947,80.87,-0.2339,-0.0503,0.1836,1230.1385,0.136015,-418.067891,-418.058987,-418.058042,-418.101762,31.334,-1727.390459966,-1736.912281532,-1746.394570031,-1612.144667062
gdb_123158,CCCCOCC1CC1,6.90583,0.46178,0.44893,0.8114,91.74,-0.2472,0.0908,0.338,2553.4674,0.227362,-389.476846,-389.465764,-389.464819,-389.514828,39.131,-2280.1938860071,-2295.458669941,-2309.68492648,-2114.6601493521
gdb_114083,COC1CC2(C)CC1C2,3.33342,1.15689,1.04343,0.9926,86.32,-0.244,0.0884,0.3324,1284.8905,0.20653,-388.281353,-388.27255,-388.271606,-388.314426,34.804,-2157.8628889841,-2172.7806604411,-2185.821552479,-2002.6196724201
gdb_1181,CC(C)(C#N)OC,3.92107,1.945,1.83615,4.7434,61.07,-0.2748,0.0267,0.3015,790.4069,0.134047,-325.781398,-325.772892,-325.771948,-325.814076,29.887,-1503.9137972691,-1512.796187164,-1521.687362185,-1399.796248971
gdb_45404,O=C1OC2CNC12C#C,2.28892,1.80853,1.25827,4.8792,68.49,-0.2474,-0.0151,0.2323,990.9189,0.100331,-436.63418,-436.626586,-436.625642,-436.666346,28.587,-1467.8464624761,-1475.5246626,-1483.228590593,-1371.639292632
gdb_72629,CC12OCC1(O)C2C#N,2.56283,1.50107,1.21527,2.1222,70.76,-0.247,0.0101,0.2571,1050.8805,0.122096,-437.854955,-437.846178,-437.845234,-437.888192,32.183,-1606.0421420371,-1614.755104502,-1623.645024505,-1497.1360725601
gdb_76702,CC1C(O)C1CCC#N,3.25653,0.79618,0.75494,5.6196,80.11,-0.2626,0.0397,0.3023,1570.3981,0.169791,-403.150993,-403.140925,-403.13998,-403.186748,36.033,-1927.7992643141,-1939.256951145,-1950.518227659,-1793.9873626271
gdb_76200,CC1C(C)(C)C11COC1,2.11501,1.38452,1.16061,2.0546,85.99,-0.237,0.0684,0.3054,1240.2819,0.203836,-388.263067,-388.252954,-388.25201,-388.297545,37.737,-2146.38825941,-2160.4839940771,-2173.524886115,-1992.0266929911
gdb_78000,CC1OC2(C#N)C(N)C12,2.95465,1.31422,1.07727,3.8829,75.5,-0.2378,-0.0039,0.2339,1143.2306,0.136038,-417.969734,-417.961216,-417.960272,-418.0026,32.144,-1665.7960590531,-1675.5600990931,-1685.043015101,-1549.919619604
gdb_57222,[NH3+]C(C([O-])=O)C1(O)CC1,2.69833,1.29027,1.08715,3.8303,67.47,-0.256,0.0061,0.2621,1157.9053,0.147391,-476.239356,-476.23039,-476.229446,-476.273231,33.969,-1710.2387564691,-1720.609597712,-1730.685509725,-1588.1060522901
gdb_74491,CC1=CC2(CN2)CCC1,2.68319,1.31923,0.98286,1.6384,91.19,-0.2138,0.0224,0.2362,1284.0904,0.196045,-367.218087,-367.20951,-367.208565,-367.250971,34.102,-2106.2345860091,-2120.4056217561,-2132.85289028,-1957.5061678831
gdb_45440,O=C1OC2CCC1CC2,2.45593,1.69244,1.67987,4.5625,73.27,-0.2526,0.0227,0.2753,954.078,0.163616,-423.095421,-423.088339,-423.087395,-423.126935,28.404,-1905.198272661,-1917.641148622,-1928.31005664,-1775.462669438
gdb_104872,COC1(CO)CCC=C1,2.38697,1.37823,1.12392,2.0853,79.6,-0.2414,0.0192,0.2606,1196.9483,0.182023,-424.22116,-424.211743,-424.210799,-424.255487,35.281,-1983.7580068981,-1996.512754832,-2008.36765486,-1842.4166247201
gdb_26624,c1nc(c(c(=O)o1)O)O,2.48947,1.92314,1.08498,2.9557,62.09,-0.2244,-0.0542,0.1702,984.2331,0.078332,-509.825143,-509.818054,-509.817109,-509.85667,26.784,-1314.6683780311,-1320.885109694,-1327.402418168,-1230.9191443641
gdb_41144,C1OC2CN3CC=CC123,3.41487,1.67713,1.3499,2.4354,77.31,-0.2111,0.0032,0.2144,967.0828,0.149745,-401.902351,-401.895577,-401.894633,-401.933338,27.582,-1772.11679145,-1783.8643874391,-1793.940299452,-1648.683888623
gdb_49189,O=CC1=CC2CCC1C2,3.33703,1.319,1.21449,3.4429,82.73,-0.2457,-0.0544,0.1913,1092.3313,0.162227,-385.921682,-385.914447,-385.913503,-385.953458,28.93,-1932.851339273,-1945.198833866,-1955.867741884,-1803.53616708
gdb_97469,CN=COCCOC=O,3.00059,0.71398,0.60348,4.4603,72.9,-0.2672,0.0062,0.2734,1794.9609,0.145322,-476.23657,-476.226499,-476.225555,-476.273698,33.689,-1708.490516395,-1718.167960193,-1728.243872206,-1588.3990989931
gdb_110833,CCC1C2OC(C)(C)C12,3.34835,1.08567,0.98038,1.4617,86.19,-0.2299,0.0862,0.3161,1357.384,0.203865,-388.26168,-388.251909,-388.250965,-388.295827,37.561,-2145.5179044271,-2159.8282471721,-2172.86913921,-1990.948632529
gdb_95285,CC1CCC2CCC12O,2.01742,1.74828,1.35003,1.2587,84.01,-0.2472,0.0699,0.3171,1114.7477,0.206508,-388.303118,-388.294152,-388.293208,-388.336474,35.639,-2171.520622369,-2186.3361098591,-2199.377001897,-2016.4549908521
gdb_11633,O=CC12CC(C1)C2=O,3.42437,1.84473,1.52366,3.4776,64.15,-0.2506,-0.0408,0.2097,841.2932,0.10665,-382.511925,-382.505047,-382.504103,-382.543428,25.126,-1443.5825719731,-1451.710068541,-1459.414624043,-1349.7091081
gdb_5892,CCOCC(C)(C)C,3.87346,0.96653,0.94974,0.8989,82.83,-0.2497,0.0789,0.3286,1423.0133,0.220119,-351.416447,-351.405627,-351.404683,-351.452117,39.121,-2146.141020864,-2160.681031903,-2174.315547455,-1988.283601806
gdb_129168,N=C1NC2=C(N1)C=NO2,5.36622,1.32257,1.06185,1.2676,68.78,-0.1946,-0.0076,0.187,1024.071,0.091611,-448.911041,-448.904039,-448.903095,-448.94242,26.59,-1332.099950542,-1339.259828232,-1346.37076022,-1241.416114916
gdb_66095,CC1(CCC2CN12)C#C,2.53044,1.54105,1.34412,1.6936,83.69,-0.2341,0.054,0.2881,1071.3049,0.17079,-365.964694,-365.956209,-365.955265,-365.997123,34.02,-1947.5708178861,-1960.0224789731,-1971.284382996,-1811.9278449371
gdb_69541,CC12OC1C1(O)CC2C1,3.09809,1.53637,1.37664,2.5948,74.02,-0.2476,0.0718,0.3195,1012.0875,0.159244,-422.98629,-422.9786,-422.977656,-423.017763,31.761,-1836.7175879821,-1848.778938471,-1859.447846489,-1706.95625689
gdb_98802,CCC(=O)N1CCC1=O,3.03383,1.17389,0.86458,1.8908,75.22,-0.2578,-0.0283,0.2294,1328.9902,0.146504,-439.150618,-439.141271,-439.140326,-439.186113,32.596,-1791.2307155901,-1801.363103413,-1811.438387917,-1670.370599663
gdb_11367,COC1=NCC(=O)N1,6.38755,1.35045,1.13051,3.1789,59.66,-0.246,0.0015,0.2474,996.2619,0.108058,-415.912368,-415.904974,-415.90403,-415.944312,26.284,-1397.3131958581,-1405.115642764,-1412.820198266,-1303.100249616
gdb_109568,CCN1C(C)C(C)C1=O,2.14744,1.37206,0.96326,3.636,84.32,-0.2356,0.0388,0.2744,1330.385,0.192826,-404.388391,-404.377997,-404.377052,-404.424271,37.302,-2076.4260259821,-2089.4562503671,-2101.903518891,-1929.321601148
gdb_40660,C1CN1C1C=CC2NC12,3.34472,1.44352,1.23471,2.2177,79.69,-0.214,0.0084,0.2224,1060.0312,0.16149,-382.004602,-381.997141,-381.996197,-382.036704,29.763,-1824.009275714,-1836.2143257641,-1846.883233782,-1694.538481289
gdb_69834,CC12CN1C1CC1OC2,2.86872,1.69345,1.33838,1.2039,77.88,-0.2168,0.0818,0.2986,1022.8652,0.172107,-403.098105,-403.090423,-403.089479,-403.129654,31.62,-1894.611568322,-1907.566491627,-1918.82839565,-1758.1603637811
gdb_130760,C#Cc1ncc(=O)on1,5.92282,1.08916,0.91999,3.1307,70.09,-0.2758,-0.1186,0.1572,1139.6854,0.064373,-451.49344,-451.486226,-451.485282,-451.525514,26.289,-1231.2692943861,-1236.519662189,-1242.444602167,-1154.752729453
gdb_69502,CC12OC1CC1(O)CC21,3.0902,1.41474,1.2755,0.8837,74.37,-0.2522,0.073,0.3251,1067.097,0.158618,-423.007907,-422.999808,-422.998864,-423.03985,32.691,-1850.2824500351,-1862.0871493431,-1872.756057361,-1720.8160481731
gdb_74256,NC1=NC(C#N)C2NC12,3.24541,1.36075,1.09665,6.7713,71.2,-0.249,0.0042,0.2532,1076.6535,0.115212,-412.983469,-412.975971,-412.975027,-413.015458,28.824,-1513.882405243,-1522.508771466,-1530.805695464,-1410.466412007
gdb_124846,CC1(Cn2c1cnn2)C,3.47266,1.31783,1.21474,5.4541,78.26,-0.2491,0.0106,0.2597,1093.6407,0.148609,-398.100012,-398.091977,-398.091033,-398.132446,30.498,-1735.27573806,-1746.231417691,-1756.307329704,-1612.3906505901
gdb_56611,CC(C#N)C(C=O)C#C,2.02801,1.38728,0.86837,2.4715,76.01,-0.2705,-0.0538,0.2168,1276.8505,0.120444,-400.733914,-400.723919,-400.722974,-400.769859,34.441,-1666.7636779311,-1674.7129619431,-1683.602254437,-1559.812926498
gdb_65931,CC1(CCC11CC1)C#N,2.12856,1.56619,1.31317,4.017,82.99,-0.2833,0.0309,0.3142,1106.4057,0.170605,-366.010966,-366.002025,-366.001081,-366.044399,34.239,-1976.6069143341,-1988.7724313171,-2000.03433534,-1841.5939604211
gdb_91377,CC1CC2C(CN2C)O1,3.05465,1.30247,1.11813,1.249,81.99,-0.2055,0.08,0.2855,1202.1265,0.195133,-404.336154,-404.327519,-404.326575,-404.369225,33.588,-2043.6468383491,-2057.7808510651,-2070.228747098,-1894.7797407341
gdb_86263,CC1CC(C)C1(N)C#N,1.76105,1.64429,1.1302,3.1419,83.35,-0.2648,0.0306,0.2954,1214.3779,0.18241,-383.281945,-383.272117,-383.271172,-383.316005,37.162,-1997.7018843871,-2010.1987261221,-2022.052998641,-1856.0887908121
gdb_118883,COCC1(C)CC2CC12,3.03794,1.05926,0.95417,0.8465,86.29,-0.2496,0.0872,0.3368,1376.6308,0.204711,-388.252562,-388.242963,-388.242019,-388.286953,36.441,-2139.7962773651,-2154.214551658,-2167.255443696,-1985.380117663
gdb_45294,O=C1OC2CC3OCC123,3.07778,1.68291,1.28839,2.8346,64.79,-0.2705,-0.0086,0.262,948.8784,0.113594,-457.736941,-457.73024,-457.729296,-457.768162,25.916,-1544.2582334061,-1553.385351811,-1561.682275809,-1440.8246699181
gdb_25180,C#Cc1c(=O)occn1,3.19616,1.55757,1.04723,2.5501,76.64,-0.2474,-0.096,0.1514,1033.854,0.077038,-435.490581,-435.483358,-435.482414,-435.522537,26.818,-1378.0794174991,-1384.213317974,-1390.731253957,-1295.111432537
gdb_122325,CCCOC1=NCCN1,5.6743,0.70639,0.64272,1.563,81.52,-0.2121,0.0645,0.2766,1799.4807,0.183929,-420.431358,-420.421846,-420.420902,-420.466766,34.058,-1954.784033841,-1967.478540911,-1979.333440939,-1813.760798726
gdb_133202,CC1=NNC(F)=NC1=N,3.26321,1.4015,0.98631,2.9416,68.74,-0.2388,-0.0445,0.1943,1099.8915,0.101563,-474.174244,-474.166555,-474.16561,-474.206665,28.517,-1400.359752053,-1407.977083804,-1415.680384288,-1303.73152367
gdb_32892,CCNc1cn(cn1)C,4.85041,0.82086,0.71364,2.9152,84.72,-0.1757,0.0414,0.2171,1624.7122,0.172014,-399.365029,-399.355492,-399.354548,-399.400043,34.297,-1901.233670799,-1913.0239374001,-1924.285841423,-1766.596594777
gdb_123014,CCCCCC1CC1O,4.82769,0.50195,0.48052,1.337,90.69,-0.2516,0.0823,0.3338,2383.4194,0.227443,-389.482957,-389.471888,-389.470944,-389.520252,40.158,-2284.0285935061,-2299.3015350571,-2313.528419105,-2118.0637581681
gdb_72525,OC12CCC(OC1)C2=O,2.28215,1.84004,1.66859,1.7625,66.71,-0.2401,-0.0341,0.206,918.5558,0.136995,-458.975854,-458.968304,-458.96736,-459.007611,29.517,-1693.8356712091,-1704.207139961,-1713.690055969,-1577.3674907731
gdb_47412,C1CC2(C1)CCOC2=O,2.71357,1.53841,1.19566,4.1769,74.57,-0.2602,0.0109,0.271,1085.1489,0.161169,-423.067403,-423.059527,-423.058583,-423.100103,30.081,-1887.6167254991,-1899.561359314,-1910.230267332,-1758.62534795
gdb_55720,NC(=O)CC1(CO1)C#C,2.37086,1.31334,1.04648,3.1308,70.96,-0.2432,0.009,0.2522,1173.0758,0.121815,-437.860517,-437.851294,-437.85035,-437.895137,33.79,-1609.5323470951,-1617.965440546,-1626.855360549,-1501.494122565
gdb_14140,CC1CC11OCC=C1,4.12295,1.66429,1.44515,1.2975,75.66,-0.207,0.0177,0.2247,935.5984,0.153491,-347.795501,-347.787849,-347.786905,-347.827442,29.092,-1757.519677092,-1768.716320179,-1778.792859701,-1637.4351622891
gdb_100545,CC(CO)C(=O)C1CO1,2.94888,1.01244,0.86098,0.898,71.94,-0.2486,-0.0293,0.2193,1374.6413,0.156535,-460.145061,-460.135082,-460.134138,-460.180627,35.286,-1799.6719666581,-1810.2963215371,-1820.9652295551,-1672.223006231
gdb_56367,CC(C#N)(C#N)C1CC1,2.01105,1.46164,1.2531,4.4399,76.25,-0.318,-0.0099,0.3081,1118.5882,0.134922,-380.879906,-380.870708,-380.869764,-380.913842,33.394,-1746.104033364,-1755.441994793,-1764.924910801,-1631.155052217
gdb_25186,N=C1C=CN=CNC1=O,2.69063,1.73585,1.07259,2.9121,77.1,-0.2443,-0.0714,0.1729,1035.7608,0.103891,-432.903127,-432.895877,-432.894933,-432.935951,26.763,-1475.73801566,-1483.631451371,-1491.335379364,-1379.583556572
gdb_22426,CC12CC1(O)C(C2)=NO,2.82212,1.23299,1.01609,1.2354,77.89,-0.227,0.0155,0.2425,1216.1296,0.145081,-439.013527,-439.004267,-439.003322,-439.047141,34.865,-1705.2048792711,-1715.3918603771,-1725.4671448811,-1583.1644189151
gdb_117174,CCOC(=N)C(O)CO,2.73238,0.8938,0.69709,1.1996,73.47,-0.263,0.0211,0.2841,1621.9153,0.169115,-477.423877,-477.41343,-477.412486,-477.460116,37.234,-1825.6847247441,-1836.9033306461,-1848.1652346691,-1691.664490069
gdb_92921,CC1CC=CC(O1)C#C,2.42922,1.43477,1.05508,1.2432,82.98,-0.2499,0.0131,0.2631,1195.4945,0.15847,-385.864063,-385.855317,-385.854373,-385.897308,33.655,-1896.6948982021,-1908.0942266961,-1918.763134714,-1768.3015367301
gdb_39921,C1OC11C=CC2CC1O2,3.30087,1.6231,1.41439,0.8315,72.97,-0.2372,-0.0104,0.2268,949.8209,0.137448,-421.783397,-421.776669,-421.775724,-421.814322,27.605,-1709.7430243591,-1720.6309330181,-1730.113221517,-1593.008780107
gdb_51075,O=CCC12CC(C1)C2=O,2.98214,1.17355,1.02381,3.4733,73.43,-0.2488,-0.0281,0.2207,1190.972,0.134745,-421.802907,-421.794662,-421.793717,-421.836861,30.071,-1721.9857249491,-1731.9217024551,-1741.403990954,-1607.1522054581
gdb_44246,N=C1OC2C1COC2=O,3.32627,1.50405,1.20862,3.3108,62.57,-0.2739,-0.0245,0.2493,984.3992,0.102613,-473.852631,-473.845712,-473.844768,-473.884528,25.704,-1468.250578272,-1476.351719462,-1484.055647455,-1371.618584835
gdb_75486,CC1=CCCC2(C)OC12,2.57504,1.48449,1.10759,1.6843,84.67,-0.2269,0.0115,0.2384,1191.99,0.182365,-387.106283,-387.097486,-387.096542,-387.139131,34.389,-2048.3475082681,-2061.4919392911,-2073.346839319,-1906.3340639511
gdb_30065,CN1C=NC=C1C1CO1,3.0542,1.40591,1.0191,2.7316,74.88,-0.2257,0.0188,0.2445,1142.8812,0.137337,-418.016316,-418.00809,-418.007146,-418.050212,29.366,-1695.026683291,-1704.973955959,-1714.456871967,-1579.796578112
gdb_127647,Cn1c(ccn1)CC=O,3.10645,1.25566,0.98902,2.1008,76.38,-0.2386,-0.0373,0.2013,1183.1853,0.136312,-418.038793,-418.030127,-418.029183,-418.073103,30.477,-1709.131203084,-1718.802371792,-1728.2852878,-1594.160886631
gdb_2874,C1COC(=N1)C#N,8.09235,1.97691,1.62107,4.9482,53.7,-0.2767,-0.0575,0.2192,704.9626,0.080115,-339.452794,-339.446818,-339.445874,-339.483063,20.317,-1149.792898317,-1155.819494753,-1161.745689749,-1077.282978349
gdb_58006,CC(O)C(=O)CCC=O,4.11019,0.65558,0.59943,1.7552,74.3,-0.2593,-0.0379,0.2215,1815.3048,0.154998,-460.192691,-460.182149,-460.181205,-460.230363,36.128,-1829.5602203281,-1839.83128764,-1850.500195658,-1703.4327938551
gdb_90123,CN1CC23CC(CO2)C13,3.33823,1.45651,1.41693,2.0442,81.1,-0.2048,0.0691,0.2739,1033.7418,0.17181,-403.030151,-403.022813,-403.021868,-403.061438,30.373,-1851.969821736,-1865.140608137,-1876.401884651,-1715.354209837
gdb_22234,CC(C)C(=NO)CCO,2.37745,0.90334,0.79776,1.4572,81.6,-0.2434,0.0104,0.2538,1562.9417,0.191269,-441.443856,-441.43263,-441.431685,-441.48036,40.313,-1974.5549599041,-1987.0624692921,-1999.5097378161,-1827.5860770141
gdb_76552,CC1C(O)C11OCC1O,2.51547,1.32014,1.1602,3.5067,72.29,-0.2341,0.053,0.2871,1158.4672,0.156856,-460.113249,-460.103646,-460.102702,-460.147945,34.92,-1779.7096503501,-1790.5699486131,-1801.2388566311,-1651.714757093
gdb_93266,CC1(O)C(O)CNC1=O,2.29907,1.66333,1.22278,2.4463,67.6,-0.2503,0.0225,0.2727,1053.783,0.147317,-476.267299,-476.258264,-476.25732,-476.300505,34.358,-1727.7732404561,-1738.100783578,-1748.176695591,-1605.220732756
gdb_14429,OC1C2C3OC1C23O,4.30131,1.90528,1.70994,2.2999,55.97,-0.2379,0.0611,0.299,766.2542,0.1072,-419.59443,-419.588083,-419.587139,-419.624579,25.458,-1358.6793492551,-1367.139425593,-1374.843981095,-1263.700214524
gdb_103421,CCC1(C)C2CC2C1C,2.10494,1.37108,1.27647,0.1924,91.84,-0.2481,0.0861,0.3341,1240.8379,0.228248,-352.338279,-352.328342,-352.327397,-352.372314,38.994,-2329.917699167,-2345.9016084151,-2360.127864954,-2162.1632081611
gdb_79544,CC1C2C3NC3(C#N)C12,2.48892,1.711,1.21824,5.1895,76.77,-0.2801,0.0104,0.2905,1035.9508,0.13715,-380.824913,-380.817185,-380.816241,-380.857055,29.85,-1711.595430927,-1721.8558305861,-1731.338746594,-1595.520698634
gdb_77231,CC1C(CC1C=O)C=O,3.39366,0.92092,0.79841,1.3256,77.7,-0.2512,-0.0441,0.2071,1421.7409,0.156548,-423.034929,-423.025348,-423.024404,-423.070501,33.758,-1867.238998233,-1878.1137292031,-1888.782637221,-1740.0498265321
gdb_123754,C1CC(N1)C1=NON=N1,5.05692,1.05302,0.9414,3.6055,66.5,-0.2474,-0.0685,0.1789,1204.8189,0.113785,-450.041757,-450.034452,-450.033507,-450.074952,26.285,-1413.782797072,-1422.529645023,-1430.825941512,-1310.867556018
gdb_128698,COc1c(n[nH]n1)C=O,2.83662,1.33362,0.91237,4.7337,67.71,-0.2522,-0.0579,0.1943,1193.3681,0.101699,-470.004781,-469.996715,-469.995771,-470.037998,28.011,-1402.850962783,-1410.231723641,-1417.935651634,-1306.68709106
gdb_2060,C1CC=CC(=O)C1,4.77039,2.5324,1.74913,3.6663,63.69,-0.2353,-0.0468,0.1885,710.3459,0.127016,-308.561301,-308.555191,-308.554247,-308.591213,23.302,-1514.747740154,-1524.245716378,-1532.543895394,-1415.888089767
gdb_130979,c1c[nH]nc1NCC=O,4.18081,0.96157,0.80951,2.3805,71.71,-0.2046,-0.0273,0.1773,1342.4387,0.125246,-434.082847,-434.074471,-434.073527,-434.117113,30.075,-1588.171313226,-1597.135279291,-1606.025199294,-1479.5507603441
gdb_63026,CC1(O)C2CN2CC1=O,2.28933,1.78131,1.40883,1.5621,71.0,-0.2314,-0.0333,0.1981,997.0106,0.146721,-439.080804,-439.072441,-439.071497,-439.113408,32.446,-1747.421802264,-1758.171658943,-1768.247570956,-1624.747557818
gdb_47725,C1CC(=O)C2(CC2)OC1,2.46047,1.73866,1.16109,2.593,76.27,-0.2307,-0.019,0.2117,1084.1723,0.159806,-423.041046,-423.033026,-423.032081,-423.073737,31.314,-1871.0774707861,-1882.9317433051,-1893.600023814,-1742.080445656
gdb_70041,CC12CC1C=C(C2)C#C,4.06391,1.0721,0.94663,0.9819,92.35,-0.2147,-0.0162,0.1985,1283.8806,0.158691,-348.733493,-348.725041,-348.724096,-348.766083,33.513,-1951.4369008351,-1963.021344484,-1973.689624993,-1822.88854464
gdb_117955,CNC(=O)C(C)CCO,2.9104,0.73542,0.67151,2.4394,80.51,-0.2417,0.0352,0.2769,1774.206,0.192177,-441.51732,-441.505775,-441.504831,-441.555745,39.64,-2020.65428108,-2032.961615097,-2045.40951113,-1874.890842979
gdb_19745,C1CC2C3CCC2C13,4.39764,1.94412,1.94411,0.0,77.48,-0.2725,0.094,0.3664,814.0599,0.182372,-311.878205,-311.87232,-311.871376,-311.907747,25.473,-1945.750414277,-1959.8335987641,-1971.096130296,-1811.045567283
gdb_4188,ON=C1CC2C(O)C12,4.31492,1.44454,1.38027,1.3157,65.45,-0.2292,0.0146,0.2438,927.0499,0.118048,-399.717353,-399.709901,-399.708957,-399.748974,28.249,-1423.543699567,-1432.1989312041,-1440.496482711,-1322.750693951
gdb_65037,CC1(CO1)C1(O)CCC1,2.57094,1.39944,1.24002,1.5055,77.55,-0.2573,0.0621,0.3194,1138.4114,0.180281,-424.196799,-424.187292,-424.186348,-424.230878,36.179,-1968.4712601491,-1981.169532273,-1993.024432301,-1826.974255739
gdb_80509,CC1OC2C(O)C12C#C,2.35853,1.452,1.23305,1.0533,76.05,-0.236,0.0257,0.2617,1092.4062,0.133635,-421.747096,-421.738449,-421.737505,-421.779927,33.327,-1686.9638201501,-1696.6475390381,-1706.130455046,-1571.425608052
gdb_117541,CCNC(C#N)C(C)C,2.09104,1.0582,0.74174,3.0813,87.52,-0.2454,0.0325,0.2778,1613.9216,0.204098,-384.48947,-384.478223,-384.477278,-384.526288,40.074,-2127.583069698,-2140.9665816501,-2154.006846179,-1974.329684173
gdb_107295,OCC12CN1C1COC21,3.44357,1.30095,1.15333,1.2256,70.94,-0.2366,0.0437,0.2802,1099.9733,0.148003,-438.99121,-438.983389,-438.982444,-439.023828,30.161,-1691.2007609181,-1702.290727475,-1712.366011979,-1568.535301598
gdb_25004,c1cc2n(c1)CC(=O)C2,4.68672,1.2965,1.02856,1.0982,76.16,-0.2072,-0.033,0.1743,1095.0976,0.126654,-400.812834,-400.805867,-400.804923,-400.844521,27.204,-1716.286688211,-1726.136069475,-1735.025989478,-1606.664003456
gdb_58280,CC(C)[NH+](C)CC([O-])=O,2.55414,1.08103,0.9177,5.2136,78.98,-0.2396,0.0236,0.2631,1380.9811,0.192572,-441.513992,-441.503635,-441.502691,-441.549777,37.983,-2018.565931128,-2031.6187458371,-2044.0666418701,-1871.1458692671
gdb_120640,CCOC1CC1(C)CO,3.62377,0.77748,0.74999,1.8254,83.2,-0.2372,0.0673,0.3045,1651.9609,0.20283,-425.403878,-425.39291,-425.391966,-425.440329,39.597,-2098.0725764461,-2111.6311634091,-2124.672055447,-1944.6930616121
gdb_34987,C#CC1C2OC3CC3C12,2.79365,1.62331,1.39686,1.6381,77.3,-0.2298,0.0422,0.272,981.0941,0.136132,-384.611783,-384.604454,-384.60351,-384.643365,29.678,-1738.7295475961,-1749.240950855,-1758.723866863,-1622.6636004291
gdb_55336,[O-]C(=O)C1C[NH2+]C1C#C,2.12746,1.63799,1.17145,5.3105,70.87,-0.258,0.0074,0.2654,1074.119,0.124437,-437.856866,-437.848661,-437.847717,-437.889913,30.72,-1607.2413117361,-1616.313209349,-1625.203129352,-1498.216015549
gdb_127062,CCOCc1nc[nH]n1,5.31827,0.73879,0.71019,2.1507,75.04,-0.249,0.0075,0.2564,1631.8376,0.14867,-435.282666,-435.27376,-435.272816,-435.318022,30.945,-1713.216914183,-1723.625405966,-1733.701317979,-1591.909384339
gdb_98680,CC1(C)OC1C(=O)CO,3.42617,0.91132,0.8576,3.3604,74.22,-0.2678,-0.0421,0.2258,1429.3445,0.155312,-460.163964,-460.15399,-460.153046,-460.199045,36.048,-1811.5337692851,-1822.1612617091,-1832.8301697271,-1683.780466993
gdb_95942,CC1CCOC1(C)C=O,1.90932,1.56751,1.32801,2.1061,78.34,-0.2383,-0.025,0.2132,1137.4436,0.180945,-424.250484,-424.240888,-424.239944,-424.2857,35.434,-2002.159080814,-2014.801504637,-2026.656404665,-1861.375554137
gdb_14332,O=C1CC2OCC2O1,4.5157,1.87131,1.58072,3.6259,56.9,-0.2649,0.0063,0.2712,793.0574,0.108592,-419.701724,-419.695536,-419.694592,-419.73245,23.187,-1426.0072999011,-1434.5671501701,-1442.271705672,-1331.390237863
gdb_59218,CC(C)C1C2CN2C1=O,2.51823,1.41451,1.01396,3.8066,78.56,-0.2437,-0.0114,0.2322,1219.4089,0.170006,-403.136888,-403.127868,-403.126924,-403.170698,33.873,-1918.9482498691,-1931.0635661321,-1942.325470155,-1783.9158431771
gdb_47711,C1CNC(=O)NC(=O)N1,2.31498,1.66948,1.00546,5.6281,67.36,-0.2527,0.0132,0.2659,1116.3588,0.1282,-471.289932,-471.281905,-471.28096,-471.32363,29.419,-1581.4431617281,-1590.6255009251,-1599.514793419,-1472.210160062
gdb_8110,CC1C2C(O)CC12O,2.98068,1.91995,1.46222,1.428,67.87,-0.2408,0.0701,0.3109,912.1478,0.152605,-384.902748,-384.894447,-384.893502,-384.934803,31.773,-1688.142282052,-1698.9310442891,-1709.006956302,-1567.873279603
gdb_60884,CN(C=O)C1(CC1)C=O,2.21207,1.36042,1.15161,5.1943,74.35,-0.2442,-0.0343,0.21,1159.1544,0.145532,-439.103314,-439.093902,-439.092957,-439.13794,33.513,-1761.5470298541,-1771.638629592,-1781.713914096,-1640.141608606
gdb_8235,[O-]C(=O)C[NH+]1CCC1,5.33328,1.13044,1.08399,5.4039,65.29,-0.2448,0.0205,0.2654,1116.759,0.142888,-401.010705,-401.00298,-401.002036,-401.043605,27.88,-1607.282099821,-1617.543126989,-1627.026670506,-1493.920716444
gdb_7111,CCNC(=O)CC=O,5.89029,0.8657,0.81641,3.8913,67.72,-0.2467,-0.026,0.2207,1405.6316,0.140027,-401.045556,-401.036162,-401.035218,-401.081784,31.595,-1629.15141598,-1638.365130627,-1647.848674144,-1517.878382555
gdb_79512,CN1C2C3CC2C3C1=O,3.34576,1.5772,1.2386,3.6868,76.99,-0.2259,0.0217,0.2476,1029.7883,0.149467,-401.934821,-401.927372,-401.926427,-401.96724,28.591,-1792.49200868,-1803.8160360941,-1813.891320598,-1669.957698741
gdb_788,c1conc1O,9.52134,3.75318,2.69202,1.6519,40.1,-0.2581,-0.0063,0.2518,438.1162,0.062841,-321.219665,-321.215152,-321.214207,-321.247368,16.549,-919.621342099,-924.788251205,-929.528454191,-861.365916575
gdb_79619,OC1C2C3CN3C(=O)C12,2.27904,2.00379,1.58913,3.4196,67.84,-0.2487,-0.0131,0.2356,901.6853,0.125569,-437.859822,-437.852671,-437.851727,-437.89133,28.228,-1609.0962283401,-1618.829520439,-1627.719440442,-1499.105195802
gdb_121886,CCOCC(C)C(N)=O,3.75922,0.672,0.64829,2.7914,80.53,-0.241,0.0332,0.2742,1840.849,0.191378,-441.521403,-441.509797,-441.508853,-441.56023,39.704,-2023.2164003271,-2035.4854562951,-2047.933352328,-1877.705220844
gdb_18719,CC1COCC2CN12,3.08524,2.2303,1.49636,1.2763,70.72,-0.2177,0.0784,0.2961,886.8608,0.16726,-365.032826,-365.025521,-365.024577,-365.064059,28.639,-1757.4964592591,-1769.798773204,-1780.468308731,-1629.974080279
gdb_28483,Cc1c(ccc(n1)O)O,3.03937,1.39613,0.96244,1.7256,76.05,-0.2067,-0.0175,0.1893,1162.2224,0.124794,-437.964416,-437.956251,-437.955307,-437.996906,31.21,-1674.7299046861,-1683.826902659,-1692.716822662,-1565.355085986
gdb_56939,NC(C#N)C1NC1C#C,2.26905,1.22042,0.96001,4.4149,75.56,-0.2544,0.0151,0.2694,1247.5937,0.123804,-396.864912,-396.85578,-396.854836,-396.899357,33.274,-1588.090992074,-1596.581188844,-1605.471108847,-1479.838786975
gdb_112254,CCC1C(CO)OC1=N,2.51365,1.13324,0.85258,1.21,76.59,-0.263,0.0213,0.2843,1388.9562,0.170337,-440.286223,-440.276602,-440.275658,-440.321206,34.937,-1875.9814536211,-1887.7190094661,-1898.9809134891,-1741.4290913141
gdb_29159,NC1=COC(=N)C(O)=C1,3.20874,1.39707,0.9747,3.2333,75.75,-0.1888,-0.032,0.1569,1134.3868,0.114186,-453.978386,-453.970688,-453.969743,-454.010263,30.273,-1534.892034072,-1543.392898495,-1551.689194984,-1431.509926322
gdb_69920,CC12CC1C1OC2C=C1,3.01864,1.77478,1.63802,1.5174,77.36,-0.2325,0.0086,0.2411,924.5137,0.161125,-385.86133,-385.85437,-385.853426,-385.89212,29.476,-1894.9799161051,-1907.4999756731,-1918.168883691,-1765.046020038
gdb_80564,CC1C2CC(O)CC12C,2.26827,1.45125,1.24552,1.4345,85.27,-0.2468,0.0715,0.3183,1177.0767,0.206107,-388.296785,-388.287404,-388.28646,-388.330239,36.766,-2167.5466078721,-2182.1016791271,-2195.142571165,-2012.5424722371
gdb_124525,CC(C)c1[nH]nc(n1)O,3.882,1.05325,0.87525,3.5976,73.55,-0.229,0.0171,0.2461,1326.85,0.148801,-435.309997,-435.301166,-435.300222,-435.34407,32.779,-1730.3673626621,-1740.8229176201,-1750.8988296331,-1608.254738771
gdb_6767,CCCCCC(=O)C,6.99289,0.64447,0.60318,2.5125,79.84,-0.2411,-0.0067,0.2343,1899.8104,0.197116,-350.243088,-350.232447,-350.231503,-350.280639,36.322,-2037.6993080471,-2050.574537709,-2063.023061251,-1894.3931951901
gdb_40197,C1CC11OCC2COC12,3.06301,1.60952,1.29465,2.1069,75.06,-0.2375,0.0749,0.3124,1025.4044,0.160738,-422.994941,-422.987568,-422.986623,-423.026769,29.327,-1842.1461683411,-1854.406439183,-1865.074719692,-1712.607602944
gdb_111590,OCC1C2OC3CN1C23,3.36326,1.38848,1.28463,1.7577,70.38,-0.2158,0.0514,0.2672,1032.8041,0.148878,-438.99502,-438.987666,-438.986721,-439.027038,28.85,-1693.5915702081,-1704.974583468,-1715.049867972,-1570.549605488
gdb_65555,OC1(CC2CC1O2)C=O,3.36534,1.38542,1.26848,3.162,68.85,-0.2491,-0.0442,0.2049,1019.0884,0.135911,-458.944016,-458.936589,-458.935645,-458.975776,29.484,-1673.8570396671,-1684.3056920261,-1693.788608034,-1557.3907417581
gdb_128951,c1c(con1)OCC#N,7.62676,0.76629,0.69941,2.1045,65.01,-0.258,-0.0272,0.2308,1457.3402,0.089218,-452.719512,-452.711866,-452.710921,-452.752882,26.669,-1372.7888891201,-1379.545278523,-1386.655583002,-1283.714614079
gdb_23060,ON=C1COC11CC1O,2.38371,1.44805,1.03428,1.8966,70.22,-0.2308,-0.0152,0.2156,1143.3494,0.121544,-474.925768,-474.917054,-474.916109,-474.959157,32.342,-1513.8020840911,-1522.553952114,-1531.443244608,-1404.73537231
gdb_48082,O=CC(=O)C1=NCCN1,4.19514,1.03507,0.84142,4.8002,70.99,-0.2419,-0.1084,0.1335,1294.0316,0.112664,-453.965254,-453.956918,-453.955973,-453.999225,29.009,-1526.6515858841,-1534.752099565,-1543.048396054,-1424.5834819801
gdb_85996,CC1(CC(O)C1O)C=O,2.54854,1.26335,1.16844,3.1709,72.26,-0.2417,-0.0217,0.2201,1148.784,0.156332,-460.159626,-460.149826,-460.148882,-460.194226,35.839,-1808.8116352431,-1819.548314233,-1830.2172222511,-1680.756501122
gdb_7763,CC1CC(=O)C=CN1,3.16069,1.96332,1.46964,5.275,71.87,-0.2133,-0.0248,0.1884,889.8062,0.144012,-363.906211,-363.898821,-363.897876,-363.937638,28.522,-1678.387027138,-1688.85889733,-1698.341813338,-1564.357346676
gdb_79801,CC1N2C3CC=C1C23C,2.53166,1.79769,1.38735,0.5709,86.17,-0.2042,-0.0304,0.1738,1034.2247,0.170213,-365.9055,-365.897285,-365.89634,-365.937586,32.744,-1910.42605014,-1923.0471386571,-1934.308415171,-1774.567841604
gdb_81347,NC1=NCC2OC1C2O,2.80046,1.56357,1.25295,2.789,69.65,-0.2225,0.0182,0.2408,1023.4493,0.1378,-455.123722,-455.116125,-455.115181,-455.155335,30.328,-1625.749062182,-1636.090410502,-1645.57332651,-1508.830330284
gdb_38600,C1C2OC3C4OC3C2C14,3.22465,2.16122,1.84217,1.2637,68.82,-0.2431,0.072,0.3151,796.701,0.140134,-421.791788,-421.7864,-421.785456,-421.821231,24.034,-1715.0084523781,-1726.7372230971,-1736.220139105,-1597.3442397881
gdb_87643,CC1CC11OC(=N)C1C,2.66076,1.26268,1.08849,2.6262,81.45,-0.2459,0.0289,0.2748,1227.4273,0.169579,-403.143079,-403.133822,-403.132878,-403.176986,34.699,-1922.8331580881,-1934.799754718,-1946.061658741,-1787.861619769
gdb_82998,CC1C2C3COC3CN12,2.55636,1.75764,1.57864,1.4201,76.92,-0.2192,0.0717,0.2909,968.1114,0.173621,-403.10413,-403.096805,-403.095861,-403.13547,29.924,-1898.3923100471,-1911.5712540651,-1922.833158088,-1761.8099561251
gdb_55903,NC(=O)CC1CC1C=O,3.78152,0.7564,0.6857,3.7748,74.59,-0.2476,-0.0188,0.2288,1606.8474,0.145847,-439.118212,-439.108485,-439.107541,-439.154378,34.301,-1770.8956589361,-1780.789593339,-1790.865505352,-1650.4566015481
gdb_27781,CC1=CC(C)=CC(=N)O1,2.02248,1.71557,0.939,3.8131,87.13,-0.2037,-0.0345,0.1692,1247.6954,0.147399,-402.004253,-401.995566,-401.994622,-402.037481,32.623,-1836.0612135681,-1846.6083848401,-1856.684296853,-1714.0345584101
gdb_19717,C1C2C1C1CC2CO1,3.38975,2.45563,2.41562,1.6248,69.26,-0.2412,0.0872,0.3284,713.6646,0.157876,-347.789161,-347.783565,-347.78262,-347.81838,24.544,-1753.541270032,-1766.0280716231,-1776.103983636,-1631.748675731
gdb_22452,C[NH2+]C(C)C(C=O)=N[O-],2.77379,0.98074,0.83211,6.4218,80.21,-0.2345,-0.0763,0.1582,1436.6135,0.157412,-456.281099,-456.271121,-456.270177,-456.316289,35.33,-1724.1619261611,-1734.7862810401,-1745.455189058,-1596.1168321841
gdb_121393,CCCC1CCCOC1,3.86354,0.77778,0.6835,1.2834,89.63,-0.2412,0.0865,0.3277,1753.1486,0.230514,-389.51257,-389.50288,-389.501936,-389.547485,36.807,-2302.611017523,-2318.7492939851,-2332.976178033,-2135.1527107651
gdb_1573,CCCC(O)CC,6.5984,1.09387,1.00053,1.3566,71.48,-0.2611,0.0722,0.3334,1244.8852,0.192945,-312.133269,-312.123814,-312.12287,-312.167204,33.722,-1872.634948124,-1885.365223207,-1897.221378253,-1736.1868811281
gdb_116232,OCC1OCOC11CC1,2.59895,1.40826,1.06503,1.9434,71.19,-0.2481,0.078,0.3261,1162.7762,0.159319,-460.138511,-460.130009,-460.129065,-460.172021,32.052,-1795.5617827081,-1807.11296838,-1817.7818763981,-1666.822663777
gdb_63374,CC1(C)CC(C)(O)C=C1,2.75972,1.22585,1.15639,1.2129,87.49,-0.2438,0.0156,0.2595,1244.1668,0.203693,-388.315055,-388.305077,-388.304133,-388.348833,39.269,-2179.011197302,-2193.1916456841,-2206.232537722,-2024.2103745831
gdb_21265,Cc1c(c[nH]n1)OC,3.32365,1.89764,1.22655,2.9457,67.59,-0.2057,0.0318,0.2375,966.389,0.13111,-379.93358,-379.925522,-379.924578,-379.966162,28.839,-1546.957149615,-1556.120663542,-1565.011211054,-1440.029616015
gdb_114470,COC1CN2C3CC3C12,3.29488,1.36213,1.21971,1.2681,78.4,-0.215,0.0639,0.2788,1107.9123,0.171671,-403.056974,-403.049078,-403.048134,-403.089386,30.983,-1868.801495643,-1881.6221320221,-1892.884036045,-1732.8918313691
gdb_84666,CN1C=NC2CC2N=C1,3.25298,1.49977,1.10838,2.4947,81.56,-0.2112,-0.0086,0.2026,1103.2981,0.149926,-398.117385,-398.109388,-398.108444,-398.151072,29.983,-1746.177451917,-1757.1569768901,-1767.232888903,-1624.078633224
gdb_61054,CC1CCC1C(O)C=O,2.99168,1.06295,0.86267,2.2985,79.67,-0.2659,-0.035,0.2308,1377.0479,0.180978,-424.226374,-424.216796,-424.215851,-424.261099,35.492,-1987.0298388241,-1999.6835578091,-2011.537830328,-1845.9382052281
gdb_103004,COC1(C#C)C(C)C1C,2.02661,1.36626,1.16674,0.9183,86.63,-0.2316,0.0391,0.2707,1237.5921,0.178583,-387.03644,-387.025714,-387.02477,-387.071576,39.144,-2004.5203971811,-2016.4543633431,-2028.309263371,-1863.942693456
gdb_127765,Cn1c2c([nH]cn2)nn1,3.58521,1.72612,1.1738,2.6877,69.97,-0.2312,-0.0194,0.2118,968.7444,0.104657,-429.051009,-429.044091,-429.043147,-429.082617,25.62,-1407.660191759,-1415.761332949,-1423.465260942,-1310.382491561
gdb_70514,OC12CC1CC=CC2=O,2.41244,1.91742,1.24255,3.6038,75.39,-0.2415,-0.0546,0.1869,1003.5991,0.136771,-421.852625,-421.845109,-421.844165,-421.884283,30.072,-1753.1842174111,-1763.577648978,-1773.060564986,-1636.9099372561
gdb_32442,CNc1coc(c1O)N,3.22124,1.20866,0.88962,1.3837,73.13,-0.1701,0.0515,0.2216,1274.2286,0.135811,-455.148127,-455.138737,-455.137793,-455.182014,34.451,-1641.063419327,-1650.27964401,-1659.762560018,-1525.571642895
gdb_128506,COc1c(nno1)CO,2.366,1.39761,0.9368,2.8725,66.16,-0.2426,-0.0291,0.2136,1211.653,0.110489,-491.043208,-491.034124,-491.03318,-491.078129,30.994,-1438.8925697071,-1446.5230791471,-1454.8200031451,-1337.1645756811
gdb_40948,C1CC2(C1)C=CCCO2,3.48123,1.28945,1.14002,0.9954,85.17,-0.2352,0.0235,0.2586,1166.8082,0.184354,-387.090951,-387.083027,-387.082083,-387.123312,31.816,-2038.7265402801,-2052.4187866601,-2064.273686688,-1896.40749908
gdb_31451,CCc1cc(co1)C#N,5.62199,0.85121,0.78095,4.7298,79.62,-0.243,-0.0275,0.2155,1439.1015,0.125022,-400.805354,-400.797029,-400.796084,-400.838982,30.069,-1711.5929208911,-1720.5901449331,-1729.479437427,-1603.1882311051
gdb_113829,CCN1CC1C1CC1O,3.89645,0.83778,0.7459,2.2121,84.4,-0.2142,0.0763,0.2905,1591.8797,0.192881,-404.294995,-404.285127,-404.284183,-404.330387,36.706,-2017.819195418,-2031.1794895371,-2043.62738557,-1870.408546192
gdb_129895,c1c(oc2n1nnn2)N,5.6685,1.3679,1.10328,7.9262,62.9,-0.236,-0.0144,0.2215,983.5737,0.079763,-464.952391,-464.945841,-464.944897,-464.983279,24.793,-1209.443276348,-1215.997607853,-1222.515543836,-1124.82870777
gdb_30356,OC1CNC2=CNC=C12,3.02197,1.58258,1.08095,0.5403,75.82,-0.1744,0.0411,0.2155,1074.8403,0.139242,-418.023853,-418.016231,-418.015286,-418.055771,30.068,-1699.756218624,-1710.0825067281,-1719.564795227,-1583.284900643
gdb_24798,N=C1N=CNC(=N1)C#C,3.80322,1.28062,0.95803,6.9569,78.49,-0.2339,-0.0663,0.1676,1130.0061,0.09062,-411.782551,-411.77499,-411.774046,-411.815394,27.79,-1388.147171895,-1394.956899563,-1402.067831551,-1298.638033117
gdb_81346,CC1C2CC=C(C)C1O2,2.26374,1.61286,1.46827,1.7099,83.0,-0.2258,0.0143,0.2401,1071.3403,0.183285,-387.088371,-387.080033,-387.079089,-387.120756,33.048,-2037.1075670601,-2050.5400247141,-2062.394924742,-1894.803586076
gdb_86096,CC1OC(C)=NC1C#C,2.65738,1.35636,1.02743,1.5673,78.9,-0.2498,0.0192,0.269,1205.1883,0.145975,-401.94373,-401.934488,-401.933544,-401.978194,33.819,-1798.0824863611,-1808.281390138,-1818.357302151,-1676.831432327
gdb_69462,OC12CC1C(OC2)C=O,2.91594,1.32164,1.26884,3.4345,68.33,-0.242,-0.0255,0.2165,1060.156,0.13487,-458.949637,-458.941493,-458.940549,-458.982433,30.785,-1677.3842677561,-1687.3829961621,-1696.86591217,-1561.5680691711
gdb_72939,CC12OCC1C1COC21,2.79242,1.717,1.49337,3.0358,74.01,-0.2332,0.0526,0.2858,973.8312,0.159565,-422.960712,-422.953084,-422.95214,-422.993111,29.86,-1820.6671627801,-1832.767418827,-1843.436326845,-1691.4869050221
gdb_126170,CCC(O)C1=CN=NN1,4.17079,0.97335,0.81433,4.3155,73.52,-0.255,-0.0013,0.2536,1386.5986,0.148483,-435.268016,-435.259205,-435.258261,-435.302266,32.003,-1704.0239073331,-1714.492012471,-1724.567924484,-1582.022352535
gdb_83505,OC1C2COC1C(=O)O2,3.06992,1.54527,1.50164,3.2734,59.9,-0.2593,-0.0096,0.2497,914.5847,0.114527,-494.925155,-494.918416,-494.917472,-494.956176,26.671,-1525.6883595691,-1534.791005123,-1543.087929121,-1421.8732706091
gdb_98618,CCC(=O)C1C2CCN12,4.04888,1.01668,0.93344,1.7595,80.81,-0.2369,-0.0226,0.2144,1343.778,0.170387,-403.120255,-403.111323,-403.110379,-403.154745,33.098,-1908.5108926721,-1920.6814297271,-1931.94333375,-1773.9051921
gdb_68382,OC12CN(C1)CC(=O)C2,2.85755,1.55328,1.20053,1.7669,71.14,-0.2174,-0.0262,0.1911,1038.8303,0.148046,-439.076034,-439.068321,-439.067377,-439.108141,30.775,-1744.428584334,-1755.5863218631,-1765.662233876,-1621.442467915
gdb_58350,CC(C)C(C=O)C(C)O,1.79722,1.38028,0.91865,3.1523,82.47,-0.2376,-0.0165,0.221,1387.9717,0.201601,-425.442436,-425.430938,-425.429994,-425.479889,41.047,-2122.2680684681,-2135.4940756611,-2148.5349676991,-1969.5173176521
gdb_132420,CC1=CC=C(F)C(=N)O1,3.15277,1.37536,0.96333,4.3153,75.63,-0.2109,-0.0434,0.1675,1146.9771,0.111906,-461.948447,-461.940623,-461.939679,-461.980867,29.467,-1568.1493835631,-1576.5718093611,-1584.8687333591,-1465.5033438701
gdb_72275,OC12CN3CCC1CC23,2.70332,1.85141,1.63109,2.2832,77.12,-0.2045,0.0726,0.2771,931.7136,0.173853,-403.104364,-403.097287,-403.096343,-403.135174,30.155,-1898.539147153,-1911.8737134031,-1923.135617426,-1761.624213461
gdb_103713,CCC1(O)CC1(N)C#N,2.90214,1.16209,0.97565,3.5862,77.72,-0.2593,0.0308,0.29,1268.1028,0.157534,-419.205391,-419.195365,-419.194421,-419.239901,37.153,-1813.3303275521,-1823.925189508,-1834.594097526,-1685.114551127
gdb_77521,CC12CC(O)(CO1)C2O,2.49973,1.58783,1.41239,2.1684,71.05,-0.2361,0.0624,0.2985,1023.2086,0.157998,-460.141456,-460.132795,-460.131851,-460.173835,34.214,-1797.4097967131,-1808.861208454,-1819.530116472,-1667.960965103
gdb_36129,C#CCC12OC1CC=C2,4.06133,1.13067,1.00123,2.0686,78.53,-0.2468,0.0016,0.2484,1199.3654,0.13475,-384.644525,-384.636466,-384.635522,-384.677379,31.122,-1759.275447274,-1769.328768963,-1778.811684971,-1644.007691555
gdb_87646,CC1CC11OC(=O)C1C,2.66479,1.2641,1.08981,4.0193,76.25,-0.2681,0.0112,0.2793,1207.0596,0.157615,-423.047335,-423.038241,-423.037296,-423.08114,33.65,-1875.023874887,-1886.2042027401,-1896.8724832491,-1746.725894783
gdb_4037,CC(=NO)C1(CC1)C,3.31177,1.4804,1.24518,0.5893,74.93,-0.235,0.0158,0.2508,1054.4434,0.163085,-365.018423,-365.009236,-365.008291,-365.052231,33.964,-1748.458447132,-1759.579789139,-1770.248697157,-1622.551903827
gdb_97451,CN=COCC1CCC1,6.79983,0.56339,0.53923,2.7719,88.82,-0.2449,0.0278,0.2727,2112.8153,0.193087,-404.332982,-404.32286,-404.321916,-404.369943,35.572,-2041.656379801,-2054.857286634,-2067.305182667,-1895.230292196
gdb_68491,OC12CC(C1)OCOC2,2.7459,1.69957,1.30811,1.0347,70.24,-0.2541,0.0665,0.3206,1000.2661,0.16082,-460.143168,-460.135687,-460.134743,-460.174484,30.854,-1798.4840921211,-1810.6759644821,-1821.3448725001,-1668.3682184441
gdb_110953,CCC1C2CC1(C)C2=O,2.62512,1.212,1.03345,3.1657,83.7,-0.2323,0.0155,0.2478,1280.5973,0.181519,-387.069021,-387.059705,-387.058761,-387.10321,34.938,-2024.9652679101,-2037.7840217621,-2049.63892179,-1883.7933131621
gdb_47953,C(C#CC#CC=O)C#N,10.09901,0.43334,0.41657,2.0738,91.21,-0.2797,-0.097,0.1827,2368.3994,0.075225,-398.311086,-398.301821,-398.300877,-398.347657,29.9,-1402.1205423071,-1406.9736969131,-1413.491632896,-1322.3045350521
gdb_60108,CC(O)CC12CC1CO2,3.6185,1.03039,0.89596,3.117,79.53,-0.243,0.065,0.308,1369.1292,0.181571,-424.18792,-424.178815,-424.177871,-424.221984,34.894,-1962.8996077381,-1975.85013848,-1987.705038508,-1821.3931906931
gdb_8387,CC1OC11CC(C)C1,3.71674,1.43581,1.27224,1.7925,75.18,-0.2531,0.0776,0.3307,1062.4027,0.175632,-348.98748,-348.978992,-348.978047,-349.020393,32.109,-1877.645607489,-1890.09475854,-1901.356662563,-1744.800069662
gdb_56818,CC1C(C(O)C#C)N1C,2.37537,1.25068,0.94752,1.3323,81.88,-0.2202,0.0278,0.248,1299.2484,0.167404,-403.070267,-403.059712,-403.058768,-403.105989,38.192,-1877.1429727801,-1888.295062728,-1899.556966751,-1743.3103632961
gdb_25570,c1c([nH]cn1)NCC=O,6.63382,0.70458,0.66714,2.4095,72.27,-0.2181,-0.0365,0.1817,1596.5407,0.125143,-434.091851,-434.083344,-434.082399,-434.126983,29.714,-1593.8214042621,-1602.703166648,-1611.592459142,-1485.7442741741
gdb_114219,CCC1CC2(CN2)C=C1,4.55447,0.89883,0.82243,1.7542,89.61,-0.2238,0.02,0.2438,1487.3259,0.195221,-367.204118,-367.195205,-367.19426,-367.238008,34.458,-2097.4689127881,-2111.4291055111,-2123.876374035,-1949.3717687161
gdb_123059,OCCCCC1CCO1,6.0323,0.50506,0.48755,1.0635,83.37,-0.2417,0.0804,0.3221,2268.4321,0.204886,-425.40564,-425.395143,-425.394198,-425.442821,36.764,-2099.1782473041,-2113.0323910061,-2126.072655535,-1946.2568140401
gdb_106021,CCC12C3CN(C13)C2=O,2.70993,1.58175,1.24636,4.197,75.16,-0.2395,0.0024,0.2419,1062.5263,0.147642,-401.904588,-401.89657,-401.895625,-401.937537,30.325,-1773.520529083,-1784.4875038761,-1794.56278838,-1651.3187989141
gdb_109313,C1CC2(CC2)C(=C1)CO,2.26367,1.467,0.9818,1.4085,85.52,-0.2115,0.0354,0.2469,1254.6151,0.182787,-387.085623,-387.076611,-387.075667,-387.119499,34.334,-2035.383172328,-2048.3926889161,-2060.247588944,-1894.0148072631
gdb_92489,OC1CC2COC1OC2,2.5546,1.68871,1.66427,2.6105,69.0,-0.2457,0.0692,0.3149,941.0308,0.162595,-460.171764,-460.164483,-460.163539,-460.203534,29.288,-1816.4283394851,-1828.745713646,-1839.414621664,-1686.5973548941
gdb_14220,CC12CN3C1C2C3=O,4.8522,1.82257,1.66456,4.5671,64.97,-0.2419,0.0017,0.2436,804.2879,0.119004,-362.616781,-362.610181,-362.609237,-362.647318,25.527,-1497.109717182,-1506.3002139961,-1514.597765503,-1395.892515482
gdb_80513,CN1C2CC(O)C12C#N,2.26767,1.47805,1.27647,3.7687,74.65,-0.2542,0.0046,0.2589,1075.399,0.135304,-417.96658,-417.957933,-417.956989,-417.999663,32.214,-1663.8168956671,-1673.4999870461,-1682.982903054,-1548.076625671
gdb_75793,OC1C(=O)CC1(O)C=O,2.55743,1.33159,1.19608,1.0013,63.07,-0.2624,-0.0458,0.2166,1068.042,0.108956,-494.904063,-494.895233,-494.894289,-494.937811,32.002,-1512.4529397411,-1520.2434639761,-1528.540387974,-1410.3490678241
gdb_57519,CC(C)(C)CC(C)(C)O,2.37108,1.01664,1.00488,1.44,92.16,-0.2589,0.0605,0.3194,1466.7704,0.247946,-390.70632,-390.694414,-390.69347,-390.742247,46.026,-2423.8482663591,-2440.3730883651,-2455.785964423,-2243.6540369371
gdb_124961,Cc1c(c(no1)O)C=O,2.52621,1.64235,1.00149,4.766,67.6,-0.2635,-0.071,0.1925,1097.6615,0.100166,-473.84658,-473.838584,-473.83764,-473.879678,28.608,-1464.4535213131,-1471.87883531,-1479.5827633031,-1368.575166185
gdb_5782,c1c(nco1)C2CC2,6.02861,1.41429,1.24091,1.3152,66.14,-0.2336,0.0064,0.24,959.1107,0.120811,-362.678772,-362.672133,-362.671189,-362.710577,24.635,-1536.009627601,-1545.175651564,-1553.473203071,-1435.5881073131
gdb_129445,c1(nc(no1)O)C(=O)N,4.44908,1.12567,0.89837,5.6198,58.04,-0.2798,-0.0693,0.2104,1166.1671,0.077963,-505.973124,-505.965384,-505.96444,-506.005895,27.743,-1246.652677521,-1252.460273316,-1258.978209299,-1163.323874884
gdb_36346,C#CCN1CC12COC2,3.04,1.2374,1.04272,1.8154,77.18,-0.2394,0.0303,0.2697,1178.7485,0.1459,-401.848259,-401.839513,-401.838569,-401.881948,32.45,-1738.173574622,-1748.6837228631,-1758.759634876,-1616.4362011131
gdb_19391,O=C1C2OC2C11CO1,3.24861,2.35714,1.61795,2.4441,55.21,-0.2485,-0.0471,0.2015,756.676,0.082179,-418.407361,-418.400957,-418.400013,-418.438033,23.577,-1241.634488048,-1248.281690885,-1254.800254377,-1160.354502296
gdb_104184,OCC1(O)CCC(O)C1,2.59452,1.21622,1.11963,1.6022,73.82,-0.2493,0.0679,0.3172,1205.4037,0.182241,-461.370336,-461.360852,-461.359908,-461.404713,36.454,-1940.6914367191,-1953.403514041,-1965.258414069,-1799.1254063191
gdb_132950,c1c(c(=O)c(co1)F)N,2.401,1.8046,1.03126,3.9596,65.63,-0.2184,-0.0442,0.1742,1033.8508,0.089597,-497.880789,-497.873464,-497.87252,-497.912474,28.083,-1389.360146792,-1396.317966584,-1403.428898572,-1299.367826084
gdb_27628,Cc1c(nc(o1)N)C#N,3.00841,1.31713,0.92204,6.0965,72.65,-0.2262,-0.0251,0.2011,1185.1754,0.10176,-432.929305,-432.921068,-432.920123,-432.962111,29.914,-1492.164946262,-1499.43903059,-1507.142331074,-1395.999192012
gdb_43950,O=C1CC23CC(OC2)C13,3.28423,1.52275,1.42554,3.1707,73.52,-0.2438,-0.023,0.2208,956.5472,0.136841,-421.744802,-421.738105,-421.737161,-421.775747,27.591,-1685.5243145041,-1696.4316759421,-1705.91459195,-1568.8026204321
gdb_4199,ON=C1C2OC1C=C2,4.5867,1.67208,1.6294,1.5774,61.7,-0.2382,-0.0151,0.2231,807.0742,0.0953,-398.487937,-398.481581,-398.480637,-398.518384,24.595,-1279.925714737,-1287.49159075,-1294.603150247,-1191.766975327
gdb_7870,CC1=CC(=O)C(=O)C1,3.74912,1.72976,1.20113,5.7453,67.19,-0.2295,-0.0872,0.1423,950.341,0.106266,-382.5917,-382.584341,-382.583396,-382.623543,26.654,-1493.6421024481,-1501.467767187,-1509.17169518,-1399.981991635
gdb_336,CC(C=O)C#N,6.06166,2.54178,1.91991,2.7273,47.71,-0.2801,-0.0545,0.2256,611.9888,0.083083,-285.313284,-285.306637,-285.305693,-285.344071,21.73,-1114.701340019,-1120.3068779161,-1126.233700421,-1045.266214151
gdb_126058,CC1NCC2=C1NN=N2,3.0552,1.60517,1.11042,4.577,74.39,-0.2248,-0.0013,0.2235,1065.7984,0.139335,-414.17519,-414.167706,-414.166762,-414.207252,28.614,-1633.846438318,-1644.2586951551,-1653.741611163,-1517.105291467
gdb_89353,CN1CC2(O)CC12C=O,2.24794,1.64567,1.15569,2.7481,75.14,-0.224,-0.0249,0.1991,1100.3749,0.145137,-439.043548,-439.034491,-439.033547,-439.077334,33.542,-1724.04332696,-1734.357692393,-1744.433604406,-1602.110798152
gdb_16441,CC12CC1C1CCC21,3.94535,1.8622,1.65999,0.286,78.02,-0.2264,0.0873,0.3136,886.9568,0.178236,-311.822022,-311.814901,-311.813957,-311.852754,29.255,-1910.49507613,-1923.8026594931,-1935.065191025,-1776.5369648461
gdb_105331,NCC1(NC2CC12)C#N,2.33906,1.56337,1.17129,4.1077,75.92,-0.2384,0.0228,0.2612,1101.4873,0.148888,-398.079686,-398.071168,-398.070224,-398.112689,32.462,-1722.520990126,-1733.17358291,-1743.249494923,-1599.992955277
gdb_110435,OCC1C2C3C(N13)C2=O,2.98413,1.42721,1.20518,2.5057,67.82,-0.2431,-0.0142,0.229,1037.4527,0.124409,-437.821474,-437.814002,-437.813058,-437.853712,28.602,-1585.0325132081,-1594.5643749181,-1603.454294921,-1475.4995622401
gdb_36187,N#CCC12CC3CC1C23,3.83594,1.1193,1.10554,4.1771,79.22,-0.2618,0.0355,0.2973,1160.3141,0.14908,-364.778719,-364.771205,-364.77026,-364.811224,29.303,-1831.212451525,-1842.4963183631,-1852.571602867,-1708.988131032
gdb_289,CC(=O)N(C)C,4.91512,3.39317,2.0861,3.5335,54.99,-0.2342,0.0354,0.2696,622.3344,0.129864,-287.723848,-287.716142,-287.715198,-287.755519,25.808,-1371.648705267,-1380.143922109,-1388.442728634,-1276.026373811
gdb_90984,CC1OC2C3CC2C13C,2.64529,1.85204,1.34781,1.4644,81.66,-0.2332,0.087,0.3202,1027.7526,0.183316,-387.05907,-387.051206,-387.050262,-387.090826,32.165,-2018.7209258511,-2032.450822771,-2044.305722799,-1876.022241706
gdb_49056,O=CC12OCC1NC2=O,2.12319,1.85471,1.34473,4.8215,63.46,-0.2496,-0.0509,0.1987,967.3239,0.099801,-473.810851,-473.803044,-473.8021,-473.843943,27.851,-1442.0332522521,-1449.57716545,-1457.281093443,-1346.15113207
gdb_23334,ON=C1C2OC1C2C#N,2.29177,1.54046,1.067,2.1021,66.88,-0.2672,-0.0166,0.2506,1076.9544,0.087843,-452.616125,-452.608509,-452.607564,-452.648642,28.069,-1307.9126161371,-1314.68783081,-1321.798135289,-1218.303075919
gdb_4136,CC1C2NC1C2=NO,5.4415,1.3026,1.26087,0.3516,70.3,-0.2309,0.0224,0.2533,1002.9025,0.130468,-379.795581,-379.788129,-379.787185,-379.8271,28.317,-1460.3615351241,-1469.9053195051,-1478.795867017,-1352.766959457
gdb_66353,CC1(CCOCC1)C#N,2.31124,1.39598,1.30475,3.2456,78.38,-0.2597,0.0363,0.296,1117.6988,0.172371,-403.180279,-403.171699,-403.170755,-403.213048,33.199,-1946.1764928881,-1958.567913111,-1969.829817134,-1810.490849327
gdb_62845,CC1(O)C2OC11CNC21,2.67771,1.8173,1.48917,0.5536,73.47,-0.2189,0.0373,0.2562,951.1833,0.145176,-438.901652,-438.893524,-438.89258,-438.933541,32.599,-1635.0023098961,-1645.8996311901,-1655.975543203,-1511.879396515
gdb_128308,CNC1=NNC(=N)N=C1,4.99146,1.06701,0.88506,4.7052,79.5,-0.1951,-0.0669,0.1281,1269.7687,0.126433,-430.248343,-430.240062,-430.239118,-430.281663,30.501,-1531.146432851,-1540.169384762,-1549.059304765,-1421.572066289
gdb_87510,CC1NC11C2OC1C=C2,3.5732,1.37467,1.27855,1.4918,75.95,-0.2336,-0.0029,0.2307,1053.7205,0.147822,-401.865976,-401.858454,-401.85751,-401.897728,30.127,-1749.291151575,-1760.569370832,-1770.645282845,-1626.338293133
gdb_873,c1cc(oc1N)N,6.45502,2.19638,1.65676,2.0265,57.35,-0.1783,0.0406,0.2189,715.172,0.103132,-340.656176,-340.649457,-340.648513,-340.686492,24.934,-1277.074313841,-1284.411776578,-1291.523963584,-1191.222925024
gdb_11307,CC1OCC(O1)C=O,3.76249,1.63153,1.33234,2.1822,61.49,-0.2514,-0.0312,0.2202,940.9264,0.129149,-420.885377,-420.877423,-420.876479,-420.918612,27.715,-1540.9085903641,-1550.137365227,-1559.027912739,-1434.494986635
gdb_109236,OCC1=CCC2C(O)C12,2.91846,1.20969,1.08939,2.1688,76.81,-0.2188,0.0198,0.2386,1188.0178,0.159238,-423.010955,-423.002329,-423.001384,-423.044296,32.934,-1852.1950974671,-1863.6690995321,-1874.337380041,-1723.605953187
gdb_73758,CC1=C(C#N)C2OC2C1,2.54237,1.55503,1.04091,4.8653,77.52,-0.2575,-0.0501,0.2074,1118.966,0.124308,-400.764683,-400.756743,-400.755799,-400.79723,29.632,-1686.071502352,-1695.310317359,-1704.200237362,-1576.988475337
gdb_120777,OCCC1CN1C1CC1,3.37022,0.80826,0.71873,1.647,83.25,-0.2103,0.0774,0.2877,1636.2269,0.193299,-404.287388,-404.277558,-404.276614,-404.323098,36.169,-2013.0457344551,-2026.429873916,-2038.877769949,-1865.834633091
gdb_85620,OC1CC(=O)OCC=C1,2.41981,1.5891,1.20415,5.3856,70.01,-0.2585,-0.0257,0.2328,1055.6535,0.136421,-458.982805,-458.974575,-458.973631,-459.016211,30.869,-1698.197486268,-1708.1422489001,-1717.6251649081,-1582.7640681731
gdb_80250,OC1C2NC(=O)C1C2O,2.53486,1.61392,1.30832,3.9167,64.55,-0.2405,0.0184,0.259,990.6293,0.124953,-475.017285,-475.009526,-475.008582,-475.04913,30.411,-1571.2298252441,-1580.580964362,-1589.470884365,-1461.194239567
gdb_65633,OC1(CC2COC12)C#N,3.37414,1.30944,1.20239,3.5135,68.98,-0.2629,-0.0021,0.2608,1053.4617,0.123843,-437.848827,-437.840773,-437.839829,-437.881855,29.908,-1602.1967668851,-1611.363418357,-1620.25333836,-1493.159548027
gdb_38225,C1C2CC11CCC3C1N23,3.03684,2.0425,1.68967,1.8917,83.44,-0.2189,0.0282,0.2471,886.0395,0.173845,-365.876057,-365.869727,-365.868782,-365.906075,28.496,-1891.9503026531,-1905.7542456351,-1917.015522149,-1754.7944055051
gdb_42777,O=C1C2CC11OCC1N2,2.5163,1.98085,1.64401,2.4192,68.26,-0.2153,-0.0212,0.1941,876.8472,0.125839,-437.798913,-437.792219,-437.791275,-437.829789,27.07,-1570.8752826591,-1580.8953463711,-1589.785266374,-1460.4876644331
gdb_53254,CC#CC1NC1(C)C#C,4.12975,0.77242,0.74633,1.0796,91.55,-0.231,0.0209,0.2519,1598.5598,0.144153,-364.733427,-364.723043,-364.722099,-364.770208,36.662,-1802.791313897,-1812.2742299051,-1822.350141918,-1683.2502218881
gdb_106123,OCC12C3C(O)C1CN23,2.94773,1.36499,1.16967,0.183,70.91,-0.238,0.0551,0.293,1093.9002,0.147944,-439.00193,-438.993818,-438.992874,-439.034792,31.196,-1697.9276573981,-1708.8350188361,-1718.910930849,-1575.415310274
gdb_3344,C1CC2NC2CO1,4.12732,3.17761,2.14759,2.616,60.01,-0.2407,0.0718,0.3125,644.3665,0.139997,-325.751822,-325.745995,-325.74505,-325.781272,22.899,-1485.354591085,-1495.918077591,-1504.808625103,-1379.211443735
gdb_78410,CN1C2C1C1C2NC1=O,3.15005,1.46744,1.28309,4.5448,72.61,-0.2231,0.0273,0.2505,1029.6794,0.136527,-417.958522,-417.951113,-417.950169,-417.990182,29.316,-1658.7604281451,-1669.2203756661,-1678.703291674,-1542.127212842
gdb_73197,CC12OCC1NC2C=O,2.51396,1.44801,1.27084,4.2154,72.07,-0.2366,-0.0259,0.2107,1075.5868,0.146127,-439.045476,-439.036883,-439.035939,-439.079168,31.722,-1725.2531643121,-1735.858693921,-1745.934605934,-1603.2616496581
gdb_109719,CC#CC1C(C)C1CO,1.88058,1.18796,0.88056,1.845,88.4,-0.2336,0.047,0.2806,1446.7768,0.180477,-387.055372,-387.044565,-387.043621,-387.092502,38.027,-2016.400397569,-2028.2835355021,-2040.13843553,-1877.0739467901
gdb_47701,C1CCC(=O)CC(=O)C1,2.17042,1.5841,1.1003,1.9798,75.25,-0.2408,-0.037,0.2038,1139.2375,0.159954,-423.080833,-423.072428,-423.071484,-423.114511,31.628,-1896.0441713691,-1907.6568529231,-1918.325760941,-1767.6664976221
gdb_46994,O=C1COC2CC1CO2,2.69649,1.79794,1.45894,2.0165,66.83,-0.2416,-0.0257,0.2159,929.3298,0.138305,-458.99002,-458.983026,-458.982082,-459.021559,27.373,-1702.7249637031,-1713.445327459,-1722.928243467,-1586.1199863051
gdb_96440,OC1COCOC1C=O,2.97252,1.32977,1.08747,3.0588,64.18,-0.2553,-0.0327,0.2226,1108.6906,0.135543,-496.098434,-496.09014,-496.089196,-496.13162,30.543,-1634.0798716661,-1643.983846213,-1653.466762221,-1518.2523779191
gdb_3709,Cc1c(con1)N,3.75327,3.30139,1.78029,3.8733,55.74,-0.2146,0.0035,0.2181,675.0011,0.102447,-340.629283,-340.622621,-340.621677,-340.659656,24.167,-1260.198714304,-1267.571945054,-1274.68413206,-1174.3830935
gdb_123739,C1CC(C1)c2n[nH]nn2,5.03041,1.00359,0.96389,1.8368,74.03,-0.2776,-0.0238,0.2538,1246.6733,0.139162,-414.16811,-414.160698,-414.159754,-414.201107,27.38,-1629.4036745981,-1639.8611120831,-1649.3440280911,-1513.249248662
gdb_77956,CC1C2C(C)C1C2C#N,3.2255,1.18669,0.97769,4.3646,84.92,-0.3006,0.0285,0.3291,1255.7771,0.171078,-365.97424,-365.96524,-365.964296,-366.008382,33.497,-1953.5610188001,-1965.6895127521,-1976.951416775,-1818.9929687681
gdb_48909,O=CC12OC3C1C2C3=O,4.21177,1.28428,1.1456,2.2497,63.31,-0.247,-0.057,0.19,1012.4586,0.087232,-456.508937,-456.501852,-456.500908,-456.540823,26.26,-1401.5262912841,-1408.635340745,-1415.746272733,-1311.880983053
gdb_118115,CC1OC1C(O)CCO,3.25028,0.74726,0.68936,1.7007,75.72,-0.2571,0.0655,0.3226,1702.8808,0.179397,-461.332959,-461.322147,-461.321203,-461.369813,38.146,-1917.2370328261,-1929.115778196,-1940.9706782241,-1777.2253422191
gdb_28984,C#Cc1c(nccn1)N,3.11418,1.5755,1.04663,2.1,83.65,-0.2193,-0.0537,0.1656,1061.5264,0.102209,-395.754496,-395.746884,-395.74594,-395.786361,29.362,-1519.146578244,-1526.813483206,-1534.517411199,-1422.646361697
gdb_95236,OC1COC2CC2C=C1,2.38289,1.70653,1.4493,1.3725,76.65,-0.2178,0.0003,0.2181,1000.8683,0.160938,-422.993191,-422.985359,-422.984415,-423.025118,31.435,-1841.0480275911,-1853.020271802,-1863.68917982,-1711.5715855851
gdb_118161,OCCC(O)C1CCC1,3.51274,0.74368,0.64392,0.1954,82.53,-0.2555,0.0699,0.3254,1774.1665,0.204656,-425.408568,-425.398089,-425.397144,-425.444803,38.04,-2101.0155936561,-2114.88103252,-2127.921297049,-1947.500536878
gdb_89110,CC1CC1OCCC=O,4.68434,0.5911,0.56706,2.7482,81.55,-0.2519,-0.0259,0.226,1977.7951,0.179351,-424.212152,-424.201775,-424.200831,-424.249295,36.122,-1978.1054058261,-1990.25774512,-2002.112645148,-1838.531088992
gdb_101854,CCC(O)COC=NC,3.02049,0.66476,0.60835,1.7566,83.86,-0.2453,0.026,0.2714,1947.9635,0.191056,-441.480089,-441.468886,-441.467942,-441.51771,39.128,-1997.2914935011,-2009.813435596,-2022.261331629,-1851.023538164
gdb_125076,Cc1c(nno1)NC=O,3.12053,1.38297,0.98133,2.3734,67.11,-0.2463,-0.0425,0.2039,1114.9467,0.10057,-470.01306,-470.004972,-470.004028,-470.046888,28.394,-1408.046109794,-1415.413065454,-1423.1169934471,-1312.2656460701
gdb_113571,OCC1CC11CCC=C1,4.04583,0.9297,0.85646,1.4391,86.13,-0.2188,0.028,0.2469,1413.9893,0.182955,-387.083023,-387.074036,-387.073092,-387.117127,34.054,-2033.7516489281,-2046.776853241,-2058.631753269,-1892.5263559151
gdb_19602,CC1C2C3C1C(=O)N23,4.69042,1.87137,1.61037,4.375,64.2,-0.247,0.0031,0.25,809.6109,0.119207,-362.621432,-362.614945,-362.614,-362.651882,25.153,-1500.0282615411,-1509.2896668721,-1517.58659087,-1398.7564665581
gdb_103876,CC1(CO)OC1CC#N,4.32842,0.78701,0.72968,3.7889,73.07,-0.2751,0.026,0.3011,1533.6616,0.145362,-439.078785,-439.068987,-439.068043,-439.114256,34.773,-1746.1548615931,-1756.004242857,-1766.08015487,-1625.2796854501
gdb_90906,CC1NC2C3OC12C=C3,3.55327,1.51582,1.41782,1.6535,76.61,-0.2203,-0.0153,0.205,981.5072,0.147291,-401.786671,-401.779368,-401.778424,-401.817847,30.252,-1699.52655033,-1710.942194058,-1721.018106071,-1576.212246704
gdb_82753,CC1C2CC3N2CC13O,2.28699,2.08713,1.52565,0.9103,77.57,-0.2253,0.0687,0.2939,960.6053,0.172736,-403.095274,-403.087721,-403.086777,-403.126673,31.274,-1892.8350903431,-1905.870962309,-1917.132866332,-1756.289759452
gdb_107838,OCC12COC3C(O1)C23,3.41521,1.5066,1.31512,2.4644,66.17,-0.2225,0.0579,0.2803,983.0838,0.136459,-458.903252,-458.895983,-458.895038,-458.935025,28.724,-1648.2772627911,-1658.825061572,-1668.307350071,-1531.819122499
gdb_67974,CC12CC(=O)C3C1CN23,3.17853,1.65353,1.26146,3.4946,76.14,-0.2391,-0.023,0.2161,1006.5071,0.148468,-401.905275,-401.898005,-401.897061,-401.936711,29.349,-1773.9516277661,-1785.3879792911,-1795.463891304,-1650.80047648
gdb_90919,CC1OC2C3CC12OC3,3.4698,1.48995,1.42876,2.2643,75.99,-0.2286,0.0555,0.2841,1003.0844,0.159676,-422.913073,-422.905824,-422.90488,-422.944269,29.927,-1790.7732615291,-1803.1113434871,-1813.780251505,-1660.8381104441
gdb_63708,CC1(C)CC2(CN12)C#N,3.38872,1.20809,1.06723,4.7659,81.31,-0.2573,0.0024,0.2597,1186.7068,0.158488,-382.05025,-382.04148,-382.040536,-382.083184,33.834,-1852.6538065461,-1864.0374473151,-1874.706355333,-1723.7050996091
gdb_97574,[NH3+]CC#CC(O)C([O-])=O,3.35699,0.7462,0.64458,4.3587,70.62,-0.2555,-0.0045,0.251,1691.3732,0.122596,-475.007347,-474.997415,-474.99647,-475.044156,34.295,-1564.9936408021,-1572.9812028631,-1581.8704953571,-1458.073009801
gdb_65182,OC1(CC1)C1OC1C#N,2.5676,1.36139,1.20376,2.2865,68.82,-0.2763,-0.0101,0.2661,1081.3433,0.122455,-437.85023,-437.841643,-437.840699,-437.884076,31.668,-1603.0771620121,-1611.909351187,-1620.79927119,-1494.553245516
gdb_72078,CC12OC3OC1C2C3=O,3.08568,1.68597,1.51901,3.239,63.65,-0.2302,-0.0285,0.2017,906.1735,0.112904,-457.758895,-457.752103,-457.751159,-457.789948,26.915,-1558.0345659921,-1567.104581078,-1575.401505076,-1454.495580992
gdb_51050,C1C(CO1)(C=O)NC=O,2.29856,1.50965,1.16456,3.2497,65.68,-0.2545,-0.0396,0.2149,1076.7813,0.122742,-475.021792,-475.013024,-475.01208,-475.056089,30.621,-1574.0580083071,-1582.775990844,-1591.6659108471,-1465.561074698
gdb_39124,C1C2CCC3(CCC3)C12,3.11701,1.35861,1.21834,0.1338,88.41,-0.2563,0.0869,0.3432,1154.1101,0.208688,-351.150463,-351.142603,-351.141659,-351.182575,32.566,-2212.404088737,-2227.9142286901,-2240.955120728,-2056.813859696
gdb_12283,CCC1CC(O)C1O,3.86468,1.29998,1.1086,1.1447,70.93,-0.2466,0.0569,0.3035,1134.5595,0.176225,-386.130021,-386.120985,-386.120041,-386.163659,33.445,-1830.4155150951,-1842.5201637051,-1853.782695237,-1697.7688976211
gdb_99406,CN=C(CO)N(C)C=O,1.78323,1.48725,0.90534,3.0213,76.83,-0.2525,-0.0269,0.2256,1313.2374,0.157416,-456.351427,-456.341,-456.340055,-456.387394,36.17,-1768.293379113,-1778.635982451,-1789.30426296,-1640.735859629
gdb_99662,CCC(C#C)C1CCC1,2.46015,1.07583,0.79214,0.6164,92.02,-0.2556,0.0556,0.3112,1519.8307,0.204403,-351.119717,-351.109551,-351.108607,-351.155103,37.938,-2193.110697023,-2207.1738012221,-2220.21469326,-2039.5749324481
gdb_132435,CC1=NC=C(F)C(=N)O1,3.20137,1.40585,0.98282,3.0346,70.45,-0.235,-0.054,0.181,1112.729,0.100221,-478.006563,-477.998828,-477.997884,-478.039059,28.461,-1456.0135252631,-1463.6026191091,-1471.3065471021,-1359.7925502211
gdb_96897,CN=C1OC2(C)CC12O,2.73372,1.30976,1.05932,1.9873,76.74,-0.245,0.0236,0.2685,1206.2935,0.14476,-439.052651,-439.043128,-439.042184,-439.086899,34.518,-1729.7555413871,-1739.777487626,-1749.853399639,-1608.112921737
gdb_102116,CCC(C=O)C1CCC1,2.35119,1.07533,0.79123,2.7395,86.82,-0.2425,-0.0185,0.224,1518.0052,0.20421,-388.297047,-388.286791,-388.285847,-388.333451,36.82,-2167.7110152301,-2181.7170161101,-2194.757908148,-2014.5580311451
gdb_33605,C#CC12C3C1C1OC3C21,5.28668,1.27792,1.27315,0.8527,75.83,-0.2354,0.032,0.2674,988.768,0.112759,-383.37046,-383.364015,-383.363071,-383.401124,26.679,-1587.639813103,-1596.9288288301,-1605.225752828,-1484.3687744461
gdb_117897,CC(CCO)C(=O)C#N,3.68435,0.75774,0.67514,4.4756,73.9,-0.2781,-0.0852,0.1929,1623.694,0.144584,-439.101126,-439.090598,-439.089654,-439.138021,35.77,-1760.1740401621,-1769.565339856,-1779.6412518691,-1640.192436835
gdb_107215,OCC12CC1C1CN1C2,3.69922,1.22182,1.09172,1.9635,77.92,-0.218,0.0665,0.2844,1162.0912,0.172361,-403.101395,-403.093331,-403.092386,-403.133936,31.88,-1896.6760729321,-1909.3912877991,-1920.652564313,-1760.847357319
gdb_101181,CCC(O)C1C2CC1O2,3.60731,0.9379,0.86998,1.4455,78.74,-0.2348,0.0659,0.3008,1423.5386,0.181281,-424.14998,-424.140812,-424.139868,-424.184389,34.587,-1939.0919162781,-1952.002913953,-1963.857813981,-1797.801989838
gdb_76741,CC1C(O)C2(C)OC12C,2.03216,1.80342,1.15081,2.1887,78.59,-0.2411,0.0794,0.3205,1156.0985,0.179742,-424.21098,-424.201064,-424.200119,-424.245055,37.281,-1977.3699652781,-1989.811586221,-2001.66585874,-1835.870450832
gdb_5951,CC(C)(CO)OC=O,4.09164,1.13587,1.11124,3.8854,65.25,-0.2688,0.0114,0.2802,1130.3891,0.149962,-422.099867,-422.090101,-422.089157,-422.134224,34.237,-1675.1603758601,-1685.029209903,-1695.1057494251,-1556.0798754571
gdb_35736,C#CC1COC2(CC2)C1,4.21337,1.01013,0.91773,0.8598,82.09,-0.2354,0.0489,0.2843,1308.9551,0.158836,-385.846348,-385.837864,-385.83692,-385.880147,32.811,-1885.578576267,-1897.1423121191,-1907.811220137,-1757.5328547811
gdb_112372,CCC1OC(=O)OC1=N,2.35339,1.46628,0.95271,2.8778,67.0,-0.2958,-0.0156,0.2802,1202.6517,0.124281,-475.093359,-475.085099,-475.084155,-475.126931,29.783,-1618.9669449101,-1628.0037020191,-1636.8936220221,-1510.0150672761
gdb_51549,O=CCC1NC11COC1,5.08344,0.75213,0.72164,1.9948,73.92,-0.2452,-0.026,0.2193,1545.892,0.146154,-439.036441,-439.027556,-439.026612,-439.071438,31.396,-1719.5836204971,-1730.005917478,-1740.081829491,-1598.411005088
gdb_92731,CC1=CCC(O)C(=O)N1,3.00423,1.32748,0.95495,3.989,75.43,-0.2235,-0.0098,0.2137,1214.3196,0.148349,-439.145294,-439.136798,-439.135854,-439.178191,32.611,-1787.8898576741,-1798.556255656,-1808.632167669,-1665.3994733651
gdb_97898,CCC#CCC(C)C#C,5.36278,0.54918,0.51488,0.8626,95.68,-0.2451,0.0433,0.2884,2176.7585,0.179147,-349.907599,-349.896366,-349.895422,-349.946925,39.437,-2060.347362875,-2071.9638094831,-2083.818709511,-1922.6549455321
gdb_108189,OCC12CCC(O1)C=C2,3.12145,1.49768,1.33473,2.4016,74.27,-0.2489,0.0094,0.2583,1025.8429,0.161226,-423.024446,-423.016916,-423.015972,-423.056223,30.525,-1860.6608213861,-1872.8225733151,-1883.491481333,-1731.09025303
gdb_22221,CC(=NO)C(O)CC=O,3.27502,0.82512,0.69889,3.0252,72.64,-0.2498,-0.0189,0.2309,1569.8164,0.143127,-476.187384,-476.176821,-476.175877,-476.224103,36.578,-1677.6258587211,-1686.994568091,-1697.070480104,-1557.277790138
gdb_13917,N=C1OCC11COC1,3.80986,1.77021,1.48056,2.4285,61.94,-0.2589,0.0113,0.2702,858.9225,0.119549,-399.766639,-399.759651,-399.758706,-399.798324,25.336,-1454.471108141,-1463.417503954,-1471.714427952,-1353.718263101
gdb_110250,CN1C2C(CO)C1C2=O,3.10051,1.15195,0.98406,1.9535,73.98,-0.2461,-0.0019,0.2442,1233.2971,0.146259,-439.012646,-439.003839,-439.002895,-439.046286,32.636,-1704.6520438421,-1715.1232865251,-1725.199198538,-1582.62789872
gdb_72669,CC12CCC1(OC2)C#N,2.30167,1.52141,1.45517,4.6298,76.14,-0.2689,-0.002,0.2669,1037.0211,0.147165,-401.934931,-401.926488,-401.925544,-401.967987,31.716,-1792.5610346701,-1803.2613181381,-1813.337230151,-1670.4264479641
gdb_38243,C1N2CC11OCC=CC21,3.20186,1.80886,1.4391,1.7732,77.04,-0.2371,0.002,0.2391,933.4158,0.150342,-401.858875,-401.852298,-401.851354,-401.88957,27.505,-1744.835210166,-1756.7064254281,-1766.782337441,-1621.219074711
gdb_31608,CCc1nc(cn1C)O,2.74278,1.24257,0.92112,3.089,79.45,-0.1893,0.0325,0.2218,1297.9448,0.159611,-419.256591,-419.247145,-419.2462,-419.291393,34.214,-1845.4587883521,-1856.417605528,-1867.085886037,-1717.426244555
gdb_64943,CC1(CO1)C#CCC#C,3.93593,0.67025,0.63991,1.5395,83.64,-0.2534,0.022,0.2754,1774.7271,0.132062,-384.603823,-384.59393,-384.592986,-384.640687,35.045,-1733.734575956,-1742.637046139,-1752.119962147,-1620.983131327
gdb_111894,CCC1C=C(C)C2OC12,2.7589,1.23241,0.95173,1.6736,84.6,-0.2333,0.0086,0.2419,1323.1371,0.182062,-387.089758,-387.080739,-387.079795,-387.123483,34.199,-2037.9779220431,-2050.9830460681,-2062.837946096,-1896.5148031191
gdb_63602,CC1(C)NC1C#CC=O,4.45301,0.66367,0.6397,4.5584,88.71,-0.258,-0.0604,0.1976,1769.5146,0.144766,-401.908807,-401.898812,-401.897868,-401.944646,35.028,-1776.1679895541,-1785.8943790541,-1795.970291067,-1655.779760395
gdb_86848,CN1CC(OC1=O)C#C,3.55711,1.15069,0.92668,4.7062,72.29,-0.2524,0.0123,0.2647,1233.0103,0.123794,-437.897082,-437.888424,-437.88748,-437.930799,31.023,-1632.4772136801,-1641.264849716,-1650.154769719,-1523.872348523
gdb_30238,CC1CN2C=C(C)C=C12,4.4276,1.07943,0.91991,1.8221,89.37,-0.1912,0.0555,0.2468,1334.9637,0.171721,-366.026261,-366.017441,-366.016496,-366.060158,32.842,-1986.204664489,-1998.4461100611,-2009.707386575,-1851.482874752
gdb_60174,CC(O)CC1CC1(C)O,3.36462,0.78422,0.73124,2.1225,82.83,-0.2422,0.0684,0.3106,1666.6439,0.202194,-425.414757,-425.403739,-425.402795,-425.451161,40.886,-2104.8992468571,-2118.42645837,-2131.467350408,-1951.4902391
gdb_73210,CC12COC1CC=CC2,2.4005,1.73578,1.30241,1.6479,82.09,-0.2392,0.0175,0.2567,1065.6223,0.183865,-387.089395,-387.081166,-387.080222,-387.122454,32.309,-2037.7501362761,-2051.250992411,-2063.105892439,-1895.869096358
gdb_130670,O=C1N=NON=NC1=O,1.53481,0.98623,0.87604,0.3931,51.11,-0.2921,-0.119,0.1732,1373.7252,0.030065,-520.788601,-520.775326,-520.774382,-520.836528,33.637,-982.601282884,-982.2693306229,-987.008278591,-928.53134239
gdb_119629,OCCC12CC1OCO2,4.12954,0.92099,0.84703,0.5661,70.81,-0.23,0.0763,0.3063,1382.1485,0.15875,-460.12981,-460.121053,-460.120109,-460.163743,32.484,-1790.1018268991,-1801.4929977761,-1812.1619057941,-1661.628144275
gdb_93522,CC1NCC(=O)CC1O,2.84148,1.31855,1.06766,3.9181,75.24,-0.2351,-0.0192,0.2159,1180.0628,0.171647,-440.309373,-440.300628,-440.299684,-440.342619,33.851,-1890.508286971,-1902.7955407001,-1914.057444723,-1754.865941531
gdb_75696,CN1C(=N)C2CN2C1=O,2.28535,2.11273,1.19399,2.0865,71.75,-0.2607,-0.0182,0.2425,1002.2029,0.126141,-434.09571,-434.088022,-434.087078,-434.12789,28.825,-1596.242961493,-1605.6386537501,-1614.528573753,-1486.313424837
gdb_17649,[NH3+]C(C1CC1)C([O-])=O,3.03518,1.77441,1.30821,5.0164,63.81,-0.2499,0.0172,0.2671,956.5696,0.142986,-401.016951,-401.008908,-401.007964,-401.050098,29.711,-1611.2015210351,-1621.2630003411,-1630.7465438581,-1497.9951323811
gdb_64762,CC1(CC#N)CCC=C1,2.93764,1.15788,1.05933,4.1326,84.18,-0.2529,0.0103,0.2632,1231.0039,0.171253,-366.049352,-366.040425,-366.03948,-366.08313,33.778,-2000.694474808,-2012.8687769171,-2024.130053431,-1865.8980115
gdb_131428,c1c(noc1NC=N)O,5.8377,0.95691,0.82214,4.3519,70.52,-0.22,-0.0102,0.2098,1299.2607,0.101742,-469.994737,-469.986774,-469.98583,-470.028218,29.035,-1396.548262387,-1403.993656672,-1411.697584665,-1300.55005304
gdb_104867,CCC1(CCC=C1)OC,2.25581,1.39601,1.1241,0.9496,87.27,-0.2428,0.0159,0.2586,1246.5072,0.204842,-388.298167,-388.288252,-388.287308,-388.333058,37.024,-2168.41382531,-2182.6338067591,-2195.674698797,-2014.3114201081
gdb_45861,O=C1NC=NCC11CN1,2.6402,1.82172,1.2084,2.1255,70.72,-0.2542,-0.0285,0.2257,994.3072,0.127443,-434.09055,-434.083211,-434.082267,-434.122475,28.129,-1593.005015053,-1602.619707951,-1611.509627954,-1482.915463602
gdb_18487,N#CCC1CC2CC12,5.64657,1.2136,1.12296,4.2336,71.86,-0.2702,0.0386,0.3088,1062.3804,0.143408,-326.713747,-326.70644,-326.705496,-326.745705,27.547,-1694.289987725,-1704.814568673,-1714.29811219,-1580.849538214
gdb_97170,CN=C1C(=CCO1)C=O,2.56788,1.32645,0.88426,3.2052,78.04,-0.2475,-0.0773,0.1702,1262.8288,0.123247,-437.91392,-437.905146,-437.904202,-437.949079,30.181,-1643.0432102221,-1651.758055214,-1660.647975217,-1535.343213043
gdb_128476,COC(C)C1=NON=N1,2.89952,1.28214,0.98598,2.3348,66.67,-0.2775,-0.0751,0.2024,1187.2108,0.122136,-471.137436,-471.128647,-471.127703,-471.172243,30.441,-1485.750549264,-1494.4547266031,-1503.3446466061,-1377.2134550791
gdb_56790,CC(C#C)C1=NCCO1,2.94879,1.20315,0.95927,1.3282,78.68,-0.2463,0.0193,0.2656,1265.3981,0.146875,-401.934875,-401.925681,-401.924737,-401.969802,32.877,-1792.525894166,-1802.7549183751,-1812.830830388,-1671.5653767991
gdb_61866,CC(CC=O)CC(C)=O,4.39575,0.65538,0.62695,3.596,80.31,-0.246,-0.0244,0.2216,1809.6552,0.177807,-424.265706,-424.254652,-424.253707,-424.303447,38.002,-2011.7110228121,-2023.4385385131,-2035.2928110321,-1872.51195636
gdb_65020,CC1(CC1)N(C=O)C=O,2.54759,1.23743,1.07253,5.9775,73.82,-0.2483,-0.0344,0.214,1201.2502,0.145257,-439.11137,-439.102056,-439.101112,-439.145623,33.65,-1766.6022423581,-1776.7553379781,-1786.831249991,-1644.962760253
gdb_55014,NC(=O)C1NC1C(N)=O,2.66962,1.18029,1.09843,4.5646,66.7,-0.2371,-0.0027,0.2344,1163.1836,0.124833,-471.243313,-471.234375,-471.233431,-471.277536,32.912,-1552.189319657,-1560.7999981551,-1569.689918158,-1443.285760216
gdb_11892,CC1=CC2(CC1)CC2,4.37895,1.44989,1.22434,0.3189,83.47,-0.2099,0.034,0.244,1065.5339,0.177627,-311.880793,-311.872842,-311.871898,-311.912979,30.813,-1947.374407569,-1960.1611584621,-1971.423689994,-1814.3286943711
gdb_104155,COC1(C)CCC(C)=C1,2.4981,1.19464,1.06662,1.1963,89.06,-0.2356,0.0209,0.2564,1319.4466,0.203928,-388.307341,-388.297159,-388.296215,-388.342237,38.064,-2174.1705928761,-2188.2230294221,-2201.26392146,-2020.071325219
gdb_9071,CC(CCC=O)C#N,4.88791,0.84077,0.75387,2.7893,70.12,-0.2641,-0.0363,0.2278,1436.0213,0.140095,-363.892449,-363.883228,-363.882284,-363.927496,31.327,-1669.7512482801,-1679.074149493,-1688.55769301,-1557.9931503981
gdb_10114,OCC(NC=O)C#N,2.85585,1.47486,1.12007,3.2548,59.73,-0.2743,0.0012,0.2755,1035.5999,0.106694,-415.886668,-415.878226,-415.877282,-415.920603,28.789,-1381.186214558,-1388.331032032,-1396.035587534,-1288.2226387351
gdb_10982,OC1C2CC1(O)C=C2,2.98423,2.50412,1.81192,1.7762,64.28,-0.2293,0.0106,0.2399,766.2272,0.130376,-383.699002,-383.691934,-383.69099,-383.729703,28.245,-1560.6324532521,-1570.4178285981,-1579.30837611,-1452.884765389
gdb_93065,CC1CC=CCC(=O)C1,2.21143,1.50143,0.98979,2.8449,84.4,-0.2272,-0.0115,0.2157,1246.51,0.183277,-387.126336,-387.117499,-387.116555,-387.159892,33.902,-2060.930946245,-2074.0502769081,-2085.905176936,-1919.3617783001
gdb_104259,CCC1(O)COC1C#C,2.23951,1.30773,1.08782,2.7428,77.47,-0.2512,0.0191,0.2703,1219.1007,0.155798,-422.969168,-422.95927,-422.958326,-423.00397,36.277,-1825.9733788841,-1836.649189501,-1847.318097519,-1698.301025253
gdb_102132,CC#CC(CO)CC#C,3.22502,0.77107,0.64077,2.0563,87.75,-0.2438,0.033,0.2768,1738.5029,0.155617,-385.830578,-385.819607,-385.818663,-385.869015,38.06,-1875.6827593371,-1885.6858803061,-1896.354788324,-1750.547424593
gdb_123789,c1c(onn1)NC2CC2,5.47858,0.96874,0.85705,5.2713,73.71,-0.2221,-0.0116,0.2105,1304.8568,0.124196,-434.025159,-434.017113,-434.016169,-434.058661,29.59,-1551.971574034,-1561.142618069,-1570.032538072,-1442.871604276
gdb_83560,OC1C2COC1C2C#C,3.18628,1.3539,1.17433,1.1383,73.92,-0.2449,0.042,0.2869,1071.9682,0.136393,-421.76356,-421.755989,-421.755044,-421.795326,30.431,-1697.295128326,-1707.654046898,-1717.136335397,-1581.088619143
gdb_54633,CC(=O)C1=CC2OC2C1,3.89065,1.12805,0.94122,2.982,75.43,-0.2458,-0.0605,0.1853,1228.2676,0.134983,-421.835781,-421.827647,-421.826702,-421.869069,30.308,-1742.6144558151,-1752.6200868201,-1762.102375319,-1627.3630153301
gdb_46461,O=C1OCC2(CN12)C#C,3.96299,1.24912,1.12359,4.7453,68.59,-0.2718,-0.0047,0.2671,1059.4524,0.100635,-436.66149,-436.65404,-436.653095,-436.693524,28.1,-1484.9837332661,-1492.752294686,-1500.45559517,-1388.6937322341
gdb_33776,N#CC12CC(C1)OC=N2,3.85211,1.4426,1.25136,4.8278,68.9,-0.2732,-0.015,0.2582,972.9961,0.115128,-416.811871,-416.805181,-416.804237,-416.842852,26.512,-1567.0782257,-1576.2122467041,-1584.509170702,-1463.389893558
gdb_36670,C#CCCC1NC1C#C,3.21039,0.79297,0.67434,2.0051,84.99,-0.2474,0.032,0.2794,1635.196,0.145205,-364.716261,-364.706641,-364.705697,-364.751484,35.303,-1792.019494403,-1801.9818272871,-1812.0577393,-1671.5007433721
gdb_76309,CC1C(O)C(C#N)N1C,2.2492,1.45326,1.00847,4.5277,77.23,-0.2457,0.0125,0.2582,1214.6813,0.157725,-419.196316,-419.186624,-419.18568,-419.230871,35.111,-1807.6356833771,-1818.440133339,-1829.109041357,-1679.448144857
gdb_113237,CC1(CC#C)OC1CO,4.49832,0.79346,0.75612,1.8341,77.87,-0.2613,0.0434,0.3046,1530.7313,0.155526,-422.970522,-422.960323,-422.959379,-423.00616,36.935,-1826.8230260701,-1837.3099564781,-1847.9788644961,-1699.6752699631
gdb_128022,CN=CNc1c[nH]nn1,4.9817,0.91952,0.77998,2.6254,77.31,-0.21,0.003,0.213,1410.6363,0.126064,-430.248066,-430.239816,-430.238872,-430.281386,29.907,-1530.972612858,-1540.015017548,-1548.904937551,-1421.398246296
gdb_19999,N#CC1OC1C1CN1,3.73419,1.71761,1.35394,4.4324,62.13,-0.2585,-0.0118,0.2467,889.7358,0.107548,-378.672604,-378.665381,-378.664436,-378.704563,25.853,-1383.534980745,-1391.445359199,-1399.149287192,-1289.58747081
gdb_71438,CC12CC3C1C2NC3=O,3.99155,1.37196,1.23466,4.0464,75.52,-0.228,0.0289,0.2569,1045.9861,0.149444,-401.962742,-401.955332,-401.954388,-401.994196,29.863,-1810.0126874691,-1821.3611877341,-1831.437099747,-1686.8728313451
gdb_15626,CNC1=NCCC1=O,3.39315,1.80543,1.20536,0.5389,68.87,-0.2256,-0.0498,0.1758,983.4363,0.131159,-379.962891,-379.95472,-379.953776,-379.996218,28.452,-1565.350065914,-1574.442671324,-1583.333218836,-1458.890026519
gdb_82511,CC1C2C3NC3(C)CN12,2.75452,1.55107,1.35254,1.6529,81.07,-0.2275,0.0816,0.3091,1063.9928,0.184221,-383.233811,-383.225584,-383.224639,-383.266009,32.921,-1967.497366181,-1980.9988498251,-1992.853122344,-1824.715850848
gdb_46434,N=C1OCC2(CN12)C#C,3.89331,1.24858,1.12937,3.8241,74.11,-0.2628,0.0043,0.2671,1078.8155,0.112675,-416.757609,-416.749993,-416.749048,-416.789765,29.13,-1533.028332342,-1541.581280012,-1549.877576501,-1430.077323275
gdb_11904,CC1OC2(CC2)C=C1,4.44083,1.61557,1.39053,1.2562,75.69,-0.2093,0.0167,0.226,954.1765,0.15331,-347.79867,-347.791137,-347.790193,-347.830458,29.311,-1759.5082531131,-1770.779569771,-1780.856109293,-1639.327729433
gdb_120595,COCC1NC1(C)C#C,3.87451,0.77172,0.71921,1.2036,84.45,-0.2395,0.0366,0.2761,1643.4871,0.167708,-403.077225,-403.066763,-403.065819,-403.113125,37.399,-1881.509180402,-1892.719628687,-1903.98153271,-1747.78826752
gdb_42231,O=C(C#N)N1C2CCC12,3.57234,1.16868,0.93444,5.3439,73.87,-0.268,-0.0632,0.2047,1203.7034,0.112491,-416.787303,-416.779394,-416.778449,-416.820429,28.603,-1551.661584588,-1560.030672121,-1568.32696861,-1449.319259251
gdb_25697,CC#Cc1c[nH]cc1C,3.37591,0.96637,0.75837,1.7969,92.63,-0.1928,0.025,0.2177,1501.279,0.147338,-364.840993,-364.831342,-364.830398,-364.877635,34.055,-1870.2899469911,-1880.2328270961,-1890.308739109,-1750.6616312311
gdb_97860,CCC#CC1COCO1,4.52822,0.68178,0.63928,1.9402,81.05,-0.2483,0.0319,0.2801,1798.799,0.159,-422.99662,-422.987134,-422.986189,-423.033483,32.823,-1843.1997559521,-1854.1341002771,-1864.8023807861,-1716.8206983701
gdb_40129,C1OC11CC=CC2CC12,2.80056,1.6446,1.27602,1.868,80.14,-0.2277,0.0185,0.2462,1036.7495,0.160985,-385.871538,-385.86419,-385.863246,-385.903104,30.047,-1901.385527977,-1913.6621140531,-1924.331022071,-1771.9385788941
gdb_69102,NC12CC1(COC2)C#N,2.54068,1.60142,1.20803,2.3702,73.55,-0.243,0.0216,0.2646,1042.5725,0.137417,-418.007874,-417.999762,-417.998817,-418.040286,31.062,-1689.7292523131,-1699.748061007,-1709.230349506,-1573.567923778
gdb_475,CC1C(C)N1C,3.88714,3.62397,2.64105,1.3293,60.42,-0.2104,0.0826,0.293,607.6457,0.153308,-251.727102,-251.719552,-251.718607,-251.758017,26.797,-1510.023852402,-1520.394693645,-1529.878864671,-1400.812186042
gdb_110995,COC1C2OC1(C)C=C2,2.69882,1.52767,1.20527,2.4473,76.54,-0.2347,0.0036,0.2382,1102.8931,0.157518,-422.970658,-422.96209,-422.961146,-423.003791,32.658,-1826.9083672941,-1838.4187648811,-1849.087672899,-1698.188701142
gdb_34508,N#CC1=CC2C3CC1N23,4.33176,1.34482,1.17882,4.0598,76.64,-0.2383,-0.058,0.1803,1013.853,0.115471,-379.645745,-379.639252,-379.638308,-379.676692,25.749,-1599.508518329,-1608.7667861151,-1617.063710113,-1496.054874553
gdb_65107,OC1(CC1)C12CC1OC2,3.07995,1.36602,1.12522,2.0204,74.98,-0.2278,0.0737,0.3015,1120.4163,0.158268,-422.955885,-422.947648,-422.946704,-422.98886,32.505,-1817.6381768371,-1829.3562799031,-1840.025187921,-1688.819364263
gdb_76052,CN1C(C#C)C11COC1,2.64751,1.29816,1.11012,1.5524,79.17,-0.2346,0.0238,0.2584,1162.4915,0.145378,-401.853309,-401.844302,-401.843358,-401.887039,33.23,-1741.3424950721,-1751.6888634641,-1761.764775477,-1619.6308494321
gdb_91630,CC1OC2CC1C1CC21,2.87475,1.69754,1.50999,1.384,80.37,-0.2343,0.0908,0.3251,991.2438,0.185918,-387.086959,-387.07987,-387.078926,-387.117943,30.33,-2036.221524352,-2050.4377407471,-2062.292640775,-1893.038403259
gdb_35604,N#CC1CC=C2CNC12,2.55504,1.66603,1.24329,4.8634,78.46,-0.2367,-0.0074,0.2293,1030.3118,0.138295,-380.846314,-380.838835,-380.837891,-380.87848,28.759,-1725.024751036,-1735.4414004361,-1744.924316444,-1608.9650789591
gdb_122264,C1CC1(C#N)NCCO,2.81482,0.95574,0.78704,4.5461,77.2,-0.2333,0.0333,0.2665,1466.1889,0.158557,-419.186936,-419.17722,-419.176276,-419.222292,35.142,-1801.749648957,-1812.539038703,-1823.207946721,-1674.064745146
gdb_102572,CCC(OC)C1CC1C,2.13413,1.12623,0.86132,1.185,89.75,-0.2445,0.0879,0.3324,1505.1658,0.226909,-389.476236,-389.46521,-389.464266,-389.512308,40.473,-2279.811105517,-2295.111029955,-2309.337914003,-2113.078826672
gdb_108157,COC12CC=C3CC1C23,3.33497,1.50547,1.26311,1.5224,82.2,-0.2118,-0.0292,0.1826,1047.6956,0.158703,-385.774234,-385.766445,-385.765501,-385.806333,30.886,-1840.326392241,-1852.3262468481,-1862.995154866,-1711.2139054551
gdb_71435,OC12CC3C1C2N3C=O,3.8997,1.22701,1.21081,3.1136,69.8,-0.2253,0.0166,0.2419,1051.8977,0.12413,-437.832262,-437.824862,-437.823918,-437.864136,28.854,-1591.8020803001,-1601.3791226581,-1610.269042661,-1482.040716056
gdb_132485,c1c(c(=O)oc(n1)F)F,3.28819,1.40388,0.98384,2.0509,53.11,-0.271,-0.0794,0.1916,1014.4266,0.052885,-557.858481,-557.851865,-557.850921,-557.889967,24.02,-1142.468613269,-1147.205051201,-1152.536995174,-1072.239061007
gdb_108970,OCC1=CC2C3OC1C23,4.10789,1.2543,1.1167,1.3297,73.09,-0.2173,0.009,0.2263,1097.5395,0.13619,-421.767959,-421.76049,-421.759546,-421.800172,29.029,-1700.0555404171,-1710.478464907,-1719.961380915,-1584.1295277571
gdb_126649,CCCNc1c[nH]nc1,6.08904,0.67885,0.61969,2.6272,82.8,-0.1865,0.0308,0.2173,1802.9107,0.172766,-399.341399,-399.332103,-399.331159,-399.376535,33.774,-1886.4056331291,-1898.3471293991,-1909.609033422,-1751.845113205
gdb_8997,C(C(=O)C#N)OC=O,7.30964,1.00091,0.9153,2.7614,54.42,-0.301,-0.1128,0.1882,1137.2067,0.069429,-434.561192,-434.553231,-434.552287,-434.59475,25.746,-1189.5606536831,-1194.341644754,-1200.267212241,-1116.469032872
gdb_38750,C1C2CC3CC2C1CC3,2.22926,2.14594,1.71307,0.1434,86.46,-0.2711,0.0742,0.3454,962.185,0.211706,-351.18052,-351.173796,-351.172852,-351.211051,29.825,-2231.26512675,-2247.4881169271,-2260.529008965,-2074.6828059801
gdb_33557,C#CC1(COC=N1)C#N,2.22012,1.67552,1.22575,4.0668,68.48,-0.286,-0.016,0.27,1012.2457,0.088685,-415.579868,-415.571889,-415.570945,-415.613175,28.498,-1421.836875087,-1428.384931502,-1435.49586349,-1332.979090651
gdb_76641,CC1C(C2CCO2)N1C,2.91036,1.10998,0.93174,1.4883,83.26,-0.2151,0.0715,0.2866,1358.5975,0.19314,-404.292509,-404.282682,-404.281738,-404.328142,35.473,-2016.2592080441,-2029.6452300321,-2042.093126065,-1868.9997884871
gdb_101884,OCC(O)CNCC#N,6.04201,0.55265,0.52336,2.8638,73.97,-0.2653,0.0087,0.274,2008.4401,0.158513,-456.333373,-456.323155,-456.322211,-456.369727,35.818,-1756.964331627,-1767.438084346,-1778.106992364,-1629.649658126
gdb_2552,CCC(CO)OC,2.85748,2.15814,1.43085,2.0769,63.93,-0.2497,0.0738,0.3234,922.4934,0.16985,-348.045786,-348.03679,-348.035846,-348.079296,31.52,-1681.4053454281,-1692.645914145,-1703.316077181,-1557.805525207
gdb_109689,COC1(C)C(O)C1CO,2.38979,1.22034,1.1083,2.2433,75.33,-0.2311,0.0569,0.288,1246.521,0.180326,-461.326199,-461.315971,-461.315026,-461.360857,37.966,-1912.9950719861,-1925.2402826121,-1937.094555131,-1771.6053716151
gdb_106592,OCC12CC(C=C1)C=C2,3.26994,1.4326,1.32009,1.3419,79.0,-0.2159,0.0001,0.216,1038.4181,0.160716,-385.870974,-385.863437,-385.862493,-385.902677,30.947,-1901.031612901,-1913.189599776,-1923.858507794,-1771.670632551
gdb_33622,N#CC12C3C4C3C1NC24,3.5132,1.64658,1.44425,5.2572,73.01,-0.2574,0.0118,0.2692,902.4024,0.115342,-379.597177,-379.591015,-379.590071,-379.627682,25.252,-1569.031661217,-1578.4976344821,-1586.79455848,-1465.300658463
gdb_69489,CC12CC1C1(O)CC1O2,3.01856,1.42958,1.33417,1.9227,74.5,-0.2255,0.0753,0.3009,1055.4622,0.158105,-422.990753,-422.982608,-422.981664,-423.022736,33.023,-1839.5181606491,-1851.2939945431,-1861.9629025611,-1710.0768591471
gdb_31985,COc1cnc(o1)CN,4.66539,0.93124,0.80092,2.4884,72.02,-0.2174,0.0135,0.2308,1413.9382,0.136341,-455.157477,-455.148304,-455.14736,-455.192843,31.678,-1646.930628477,-1656.283022613,-1665.765938621,-1532.366937856
gdb_99505,COC(=O)C(CO)C#C,2.65665,1.06882,0.82598,2.5125,71.06,-0.264,-0.0006,0.2633,1387.6288,0.132459,-458.950726,-458.940372,-458.939428,-458.987836,35.454,-1678.0676250571,-1686.6795585731,-1696.1624745811,-1564.9585002981
gdb_44521,N=C1OC2C3CN3C2=C1,4.56499,1.37812,1.23349,2.977,74.16,-0.2434,-0.041,0.2024,989.9817,0.114553,-416.740728,-416.734246,-416.733302,-416.771555,25.997,-1522.435352913,-1531.699895789,-1539.996819787,-1418.650384385
gdb_101217,COC(C)C1CC(=N)O1,3.64941,0.91828,0.7976,2.9068,77.74,-0.2591,0.029,0.2882,1473.4542,0.169077,-440.279124,-440.269371,-440.268427,-440.314489,34.993,-1871.5267672301,-1883.1814918871,-1894.44339591,-1737.2141133611
gdb_114366,OCC1CC2C(O)CC12,3.13623,1.01441,0.98597,0.8195,78.2,-0.2481,0.069,0.3171,1313.6159,0.182735,-424.186734,-424.17773,-424.176786,-424.22075,34.401,-1962.1553820641,-1975.169291215,-1987.024191243,-1820.618844587
gdb_41350,C1OC2CC3OCC12O3,3.18333,1.87925,1.56684,1.1708,66.36,-0.2561,0.066,0.3222,875.3995,0.138574,-458.929904,-458.92362,-458.922676,-458.960304,26.077,-1665.0016326591,-1676.1675278051,-1685.6504438131,-1547.68192251
gdb_128035,CN=COc1ccn[nH]1,4.68255,1.00185,0.82952,3.6855,76.44,-0.2226,-0.0074,0.2152,1347.1907,0.125664,-434.079505,-434.071447,-434.070503,-434.112659,29.325,-1586.074178148,-1595.237692075,-1604.127612078,-1476.755835258
gdb_111116,CCC1C2OC1C1NC21,3.4434,1.26438,1.16301,1.4201,77.57,-0.2331,0.079,0.3121,1153.5986,0.172503,-403.079496,-403.071872,-403.070927,-403.111596,30.771,-1882.9342533411,-1895.925572168,-1907.186848682,-1746.8288062591
gdb_131850,c1c([nH]nn1)NCCO,5.65881,0.76332,0.69466,6.9807,72.14,-0.2094,0.0201,0.2295,1558.5524,0.137536,-451.305799,-451.297119,-451.296175,-451.340145,31.193,-1579.128908536,-1588.7900371001,-1598.272953108,-1463.5649685691
gdb_116101,COC1CNCC(=N)O1,2.24948,1.60061,1.12174,2.859,73.14,-0.2301,0.0252,0.2553,1138.2929,0.160955,-456.341444,-456.332716,-456.331772,-456.375409,32.085,-1762.0289567661,-1773.4376978951,-1784.1066059131,-1633.2151642641
gdb_24621,c1ccn(c1)C2COC2,4.80102,1.03314,0.97153,1.2146,78.13,-0.209,0.0354,0.2444,1237.9451,0.1498,-401.951681,-401.943965,-401.943021,-401.985318,28.789,-1803.07181042,-1814.228292931,-1824.304204944,-1681.3018064431
gdb_89838,OC1CC2(CC2)OC1=O,3.26544,1.30361,1.03661,3.3253,68.84,-0.2719,0.0014,0.2734,1145.2232,0.135841,-458.991129,-458.983188,-458.982244,-459.023684,30.616,-1703.4208711841,-1713.5469839171,-1723.029899925,-1587.4534429301
gdb_35521,N#CC1CC2OCC1O2,3.26395,1.45045,1.35117,2.7443,67.01,-0.2715,0.0231,0.2945,971.4383,0.12735,-437.905474,-437.898644,-437.897699,-437.936945,26.543,-1637.7432692081,-1647.677991696,-1656.56728419,-1527.729018837
gdb_13773,CC(O)C1OC1C#N,3.72627,1.45788,1.19441,2.4605,61.73,-0.2859,-0.0097,0.2763,987.1119,0.117079,-399.780591,-399.772271,-399.771327,-399.814074,29.551,-1463.2261137091,-1471.336667534,-1479.634219041,-1363.601529851
gdb_8112,CC1CC2(C)C(O)C12,3.06328,1.84595,1.45167,1.5996,75.33,-0.2364,0.0757,0.3121,965.9186,0.176337,-348.979917,-348.971412,-348.970468,-349.01203,32.836,-1872.8997569221,-1885.3382403201,-1896.600771852,-1739.552211895
gdb_122918,COCCOC(C)C#C,3.34168,0.66871,0.63484,1.3591,83.27,-0.2483,0.041,0.2893,1869.9377,0.177975,-424.165755,-424.154592,-424.153647,-424.203749,38.69,-1948.990870753,-1960.649987973,-1972.504260492,-1809.9505640781
gdb_102009,COC(C=O)C(=O)C#C,2.15691,1.37863,0.95685,2.2893,70.38,-0.2572,-0.0753,0.1819,1218.197,0.107148,-457.723918,-457.71396,-457.713016,-457.759712,33.503,-1536.0861836991,-1543.169505291,-1551.466429289,-1435.522218868
gdb_51328,O=CCC1C2C3CC1C23,4.01663,1.07354,0.99496,2.9485,78.99,-0.2427,-0.0184,0.2243,1226.2666,0.15946,-385.844635,-385.83683,-385.835886,-385.878254,29.85,-1884.50365335,-1896.4934678131,-1907.162375831,-1756.344980244
gdb_22962,COCC1CCC1=NO,3.38573,0.84615,0.72794,0.8311,80.44,-0.2389,0.0045,0.2434,1576.5726,0.168746,-440.217701,-440.20762,-440.206675,-440.254737,35.355,-1832.9832819231,-1844.4321836281,-1855.693460142,-1699.7191955931
gdb_42770,O=C1C2CC11CCC1C2,2.43629,1.91726,1.59657,2.829,79.31,-0.2299,-0.0015,0.2285,944.0421,0.161711,-385.862007,-385.855024,-385.85408,-385.893068,28.945,-1895.4047396981,-1907.9103665591,-1918.579274577,-1765.64089857
gdb_40202,C1OC11CCC2CCC12,2.92468,1.51989,1.22201,1.7445,81.06,-0.2526,0.0738,0.3264,1092.2712,0.184421,-387.076535,-387.0688,-387.067856,-387.108917,31.073,-2029.680370536,-2043.4912161171,-2055.346116145,-1887.3745070251
gdb_23793,FC1=CC(=N)N=NO1,2.29138,1.29922,0.87414,3.6775,51.75,-0.2696,-0.0459,0.2237,1168.4528,0.053543,-454.800757,-454.790953,-454.790008,-454.840268,28.504,-1082.454907527,-1085.190219258,-1090.522163231,-1019.511362264
gdb_117895,OCCC(O)C#CCO,4.17566,0.51904,0.47996,1.6841,78.02,-0.261,0.0265,0.2875,2229.3734,0.156052,-460.11098,-460.099719,-460.098774,-460.149343,38.214,-1778.2858324291,-1788.10572077,-1798.774001279,-1652.592014675
gdb_104164,CC1COC(C)(CO)C1,3.00481,1.05475,1.00039,2.6789,81.28,-0.245,0.0747,0.3198,1347.8585,0.205437,-425.443917,-425.434153,-425.433208,-425.478461,37.351,-2123.1974092971,-2137.511517096,-2150.551781625,-1968.6212348
gdb_37352,C1C2C1C1CC2CCC1,2.42681,1.80578,1.66841,0.1719,86.19,-0.2525,0.0754,0.3279,993.5728,0.211571,-351.15846,-351.151546,-351.150601,-351.1892,30.593,-2217.42227821,-2233.5260416771,-2246.566306206,-2060.9711068211
gdb_108143,COC12CN3CCC1C23,3.56441,1.34531,1.23177,2.036,77.98,-0.2147,0.0876,0.3023,1098.4204,0.172434,-403.094109,-403.086285,-403.085341,-403.126437,30.744,-1892.104042358,-1904.969859385,-1916.231763408,-1756.1416673281
gdb_110617,COC1C2C3CC3(C)C12,2.93966,1.35793,1.18953,0.9074,83.0,-0.2409,0.0943,0.3352,1158.7022,0.182037,-387.036352,-387.027587,-387.026642,-387.069595,33.735,-2004.4651763891,-2017.6296877,-2029.483960219,-1862.699598127
gdb_126835,CCn1c(c(nn1)C)O,3.07201,1.2818,0.98449,4.3743,75.39,-0.2213,0.0183,0.2395,1234.9613,0.146893,-435.275697,-435.266107,-435.265163,-435.31113,33.503,-1708.843803962,-1718.823079589,-1728.898991602,-1587.584592311
gdb_114063,CCC1CC2(O)CC12C,2.72449,1.13015,0.95216,1.0306,86.29,-0.2374,0.0804,0.3178,1369.9508,0.20405,-388.271526,-388.261471,-388.260527,-388.305986,38.288,-2151.696358041,-2165.82848823,-2178.869380268,-1997.3234964601
gdb_50284,O=CC1CN2CC12C=O,3.24487,1.19749,1.0616,2.335,70.9,-0.2518,-0.0527,0.1991,1135.4938,0.122413,-437.848826,-437.840479,-437.839535,-437.882537,29.698,-1602.196139376,-1611.1789307111,-1620.068850714,-1493.587509165
gdb_12828,OC12CC1OCCC2,3.30733,2.01593,1.58243,2.0959,67.29,-0.2374,0.0794,0.3168,860.9429,0.154704,-384.926091,-384.91883,-384.917886,-384.957128,28.944,-1702.790224639,-1714.2315962361,-1724.308135758,-1581.8824180281
gdb_101612,CCC(C)CC(C)(C)O,2.88036,0.79888,0.75101,1.2878,92.58,-0.2552,0.0639,0.3191,1739.4631,0.248729,-390.709916,-390.697938,-390.696994,-390.746799,45.022,-2426.1047887231,-2442.5844300811,-2457.997306139,-2246.5104579051
gdb_130643,c1nc2n(n1)CCC2=O,3.26679,1.74126,1.15211,4.1198,69.66,-0.2668,-0.0676,0.1993,975.3165,0.104798,-432.915365,-432.908841,-432.907897,-432.946759,24.262,-1483.417470802,-1491.766478047,-1499.47040604,-1386.365673844
gdb_80910,CC1C2OC1(C)C2(C)O,2.45209,1.44108,1.3284,1.8838,78.89,-0.2471,0.0817,0.3288,1123.5721,0.179714,-424.177079,-424.167621,-424.166677,-424.210376,36.846,-1956.0967826691,-1968.825802734,-1980.680702762,-1814.109066221
gdb_80539,CN1C2CC(O)C1C2=O,2.57165,1.56853,1.30355,1.9048,72.42,-0.2444,-0.0111,0.2334,1034.5878,0.148159,-439.064368,-439.056423,-439.055479,-439.096592,31.061,-1737.10806434,-1748.120219781,-1758.196131794,-1614.195366474
gdb_115401,CN=C1CC(CO)CO1,3.7093,0.9071,0.87142,2.2855,78.4,-0.2394,0.0359,0.2752,1426.1584,0.170721,-440.299017,-440.289343,-440.288398,-440.334835,34.244,-1884.009803767,-1895.714101635,-1906.975378149,-1749.981411475
gdb_95801,CC1CCOC(C)C1C,2.24074,1.43751,1.05302,1.1605,88.64,-0.2416,0.0792,0.3208,1288.9104,0.229469,-389.516773,-389.506991,-389.506047,-389.550524,38.312,-2305.2484378501,-2321.3289834841,-2335.555867532,-2137.059710616
gdb_92153,CN1CC2NC3C1C23O,2.59385,1.64024,1.39397,2.1173,75.39,-0.1909,0.0731,0.264,1019.9783,0.160591,-419.131931,-419.124179,-419.123235,-419.163761,31.207,-1767.233516412,-1779.2553338341,-1789.924241852,-1637.336015867
gdb_74171,NC1=CC(=O)OC1C#C,2.73979,1.41513,1.00438,6.6145,72.04,-0.2414,-0.02,0.2214,1120.7215,0.100583,-436.699916,-436.691885,-436.690941,-436.732545,30.354,-1509.0963941,-1516.500372791,-1524.204300784,-1413.179760923
gdb_34579,C#CC1=CC=CCC=C1,3.61009,1.2223,0.96618,0.9711,96.21,-0.213,-0.0478,0.1652,1205.1182,0.136605,-347.544435,-347.536558,-347.535614,-347.576536,31.088,-1833.1439242271,-1843.3120800631,-1852.794996071,-1717.659677903
gdb_48583,O=CC12CC(O1)C(=O)C2,3.69724,1.27635,1.11461,2.2992,65.52,-0.246,-0.0548,0.1912,1059.4796,0.111409,-457.756372,-457.748864,-457.74792,-457.788917,28.012,-1556.4513607851,-1565.072079427,-1573.369003425,-1453.848619213
gdb_68901,CC12CC1(C)NC(=O)C2,2.64319,1.46787,1.14098,3.8677,79.46,-0.2326,0.0302,0.2628,1141.6267,0.170924,-403.196454,-403.187679,-403.186735,-403.229302,34.365,-1956.3264509631,-1968.5955069311,-1979.857410954,-1820.6903806131
gdb_113271,COC1CC1(C)NC=O,4.00056,0.87227,0.83682,3.3974,77.49,-0.2403,0.0291,0.2695,1452.615,0.168282,-440.284669,-440.27441,-440.273466,-440.320535,36.418,-1875.0063046351,-1886.3435097381,-1897.605413761,-1741.008032775
gdb_124914,Cc1c(c(n[nH]1)N)C#C,2.00438,1.88857,0.9793,1.9077,81.76,-0.1996,0.0088,0.2085,1158.4619,0.124341,-396.93379,-396.924637,-396.923693,-396.967864,33.661,-1631.3125569761,-1639.7895760571,-1648.67949606,-1522.8275460381
gdb_18554,N=C1OC2CCOC12,3.86688,2.09529,1.69241,3.1246,61.51,-0.2609,0.0123,0.2732,781.457,0.121171,-399.80001,-399.793755,-399.792811,-399.830508,24.099,-1475.41171098,-1484.81807089,-1493.115622397,-1373.914012757
gdb_83040,CN1C2CC=CC(=O)C12,2.27317,1.78603,1.36195,4.0108,79.07,-0.2316,-0.0542,0.1774,1013.6689,0.148684,-401.949356,-401.941446,-401.940501,-401.981677,30.406,-1801.6128519951,-1812.64759776,-1822.722882264,-1679.017046174
gdb_127306,Cc1c(=O)ccn(n1)C,3.03578,1.43348,0.98559,5.2637,81.61,-0.2198,-0.031,0.1888,1175.8314,0.136278,-418.046688,-418.038026,-418.037081,-418.081036,31.217,-1714.0853866391,-1723.759065383,-1733.241353882,-1599.138915528
gdb_5751,OC1CN2C=CN=C12,4.99484,1.83225,1.42851,3.4715,64.12,-0.2262,0.0205,0.2467,830.6101,0.109592,-378.713593,-378.707141,-378.706196,-378.744402,24.153,-1409.255947146,-1417.650135039,-1425.354063032,-1314.586801861
gdb_99571,OCC(C#C)C(O)C#C,2.29221,1.16359,0.89731,0.7024,76.33,-0.2585,0.0176,0.2761,1308.9378,0.131662,-421.7395,-421.729113,-421.728168,-421.774957,37.367,-1682.1972617861,-1690.789115014,-1700.271403513,-1568.3068883221
gdb_88602,CC1OC1C1C(C)C1C,2.63523,1.04264,0.89166,1.8976,86.98,-0.2461,0.0801,0.3263,1450.7558,0.203744,-388.265005,-388.254582,-388.253637,-388.30119,38.11,-2147.604371852,-2161.5055787291,-2174.545843258,-1994.313963296
gdb_6986,CC1CCOC1(C)C,2.30238,2.22534,1.55839,1.502,77.31,-0.2358,0.0758,0.3116,968.8294,0.199692,-350.22859,-350.219635,-350.218691,-350.261589,34.359,-2028.601682565,-2042.534892401,-2054.983415943,-1882.4391487401
gdb_79431,OC1C2C3NC2(C=O)C13,2.77983,1.5808,1.15603,1.9985,69.75,-0.2379,-0.0413,0.1966,1034.9375,0.123576,-437.785838,-437.77814,-437.777196,-437.818304,29.021,-1562.6706024841,-1572.06064716,-1580.950567163,-1453.2807235681
gdb_129979,C(C=O)c1nc(on1)N,4.75916,0.88182,0.78957,5.1521,65.08,-0.2469,-0.0291,0.2178,1369.5215,0.100396,-470.023333,-470.015045,-470.014101,-470.057426,29.191,-1414.492509751,-1421.733963611,-1429.437891604,-1318.878335912
gdb_60798,CC(C=O)C(C)(O)C=O,2.19289,1.22443,1.09146,2.6949,72.3,-0.2464,-0.044,0.2024,1220.3112,0.153704,-460.179178,-460.168428,-460.167484,-460.215439,37.781,-1821.0806912111,-1831.221236651,-1841.890144669,-1694.067849539
gdb_24565,c1ccccoccc1,2.12044,1.88201,1.09991,0.1984,89.81,-0.2169,-0.0227,0.1942,1098.9518,0.137359,-384.674793,-384.666996,-384.666052,-384.707609,29.578,-1778.2688896861,-1788.4866187331,-1797.969534741,-1662.977288625
gdb_56781,OC(C#N)C12CC1CC2,2.86747,1.29507,1.05109,3.5434,75.67,-0.2717,0.0128,0.2845,1168.0182,0.147757,-401.926244,-401.917687,-401.916743,-401.959717,32.122,-1787.109863987,-1797.738611429,-1807.814523442,-1665.236948534
gdb_105823,OCC12C(O)C1C1CC21,2.39954,1.4461,1.20758,2.4385,75.26,-0.2086,0.0623,0.2709,1114.9601,0.158528,-422.935167,-422.926587,-422.925643,-422.968211,33.384,-1804.637445375,-1816.140312854,-1826.809220872,-1675.8619309221
gdb_46877,N=C1OCC2CN2C=C1,3.58992,1.43513,1.10231,4.3852,80.18,-0.2181,-0.0214,0.1968,1074.8233,0.138638,-417.990783,-417.983573,-417.982629,-418.022424,28.53,-1679.0044959941,-1689.589317806,-1699.072233814,-1562.35935802
gdb_47395,N=C1OCCC11COC1,2.77454,1.52993,1.18604,3.522,72.25,-0.2497,0.0156,0.2654,1064.3652,0.149464,-439.0817,-439.073881,-439.072937,-439.114613,29.237,-1747.9840503281,-1759.075271903,-1769.151183916,-1625.5037061631
gdb_34092,C#CC12CN3C(CO1)C23,3.50854,1.56112,1.33025,0.567,73.86,-0.2384,0.0251,0.2635,965.5893,0.124668,-400.657594,-400.65058,-400.649636,-400.688764,28.334,-1618.8721910511,-1628.6920793921,-1637.581999395,-1508.925084143
gdb_48998,O=CC12COC1=NCC2,2.3076,1.91748,1.32428,2.9759,69.66,-0.2571,-0.0452,0.2118,970.483,0.124953,-437.866337,-437.858921,-437.857977,-437.898406,27.998,-1613.1844494751,-1622.751451689,-1631.641371692,-1503.5454494861
gdb_89524,CC1OC2(C)CCCC12,2.16231,1.76626,1.28183,1.5118,84.56,-0.2373,0.0816,0.319,1127.4736,0.206606,-388.309999,-388.301236,-388.300291,-388.342715,35.06,-2175.8385117981,-2190.781383615,-2203.821648144,-2020.371274521
gdb_17702,OC12C3C1C1OC3C21,5.27541,2.03095,1.99946,1.9514,59.01,-0.2398,0.0685,0.3083,695.3964,0.107869,-382.441763,-382.436215,-382.43527,-382.471018,23.242,-1399.555285515,-1408.5173690531,-1416.221297046,-1304.27118141
gdb_5769,C1NC1C1=CN=CN1,6.14772,1.40824,1.23561,5.0782,67.95,-0.2115,0.029,0.2404,956.263,0.122291,-358.848126,-358.841453,-358.840509,-358.879539,24.855,-1481.405676948,-1490.549738096,-1498.847289603,-1380.377982966
gdb_24438,c1[nH]c2c(n1)CCCO2,3.43884,1.61666,1.14169,2.645,73.83,-0.19,0.0451,0.2351,1033.9408,0.140353,-418.054089,-418.04719,-418.046246,-418.085265,27.593,-1718.729580748,-1729.509557859,-1738.992473867,-1601.792651089
gdb_105877,CCC12C(C)C1CC2O,2.00614,1.40508,1.27987,1.3418,86.08,-0.2424,0.071,0.3134,1213.6474,0.204791,-388.269021,-388.259086,-388.258142,-388.303429,37.735,-2150.1244479961,-2164.3318792651,-2177.372771303,-1995.7189559471
gdb_32767,COCc1c(nc[nH]1)N,3.26851,1.03307,0.8148,2.8915,77.26,-0.1854,0.0296,0.215,1403.0135,0.148635,-435.289113,-435.279803,-435.278859,-435.324566,33.023,-1717.262464706,-1727.4174428531,-1737.493354866,-1596.0158032351
gdb_85956,CC1CC(C)([NH2+]1)C([O-])=O,3.02637,1.15744,1.03703,5.3234,74.75,-0.241,0.0237,0.2647,1242.7192,0.170394,-440.316779,-440.307501,-440.306557,-440.351097,34.715,-1895.1556186251,-1907.1084100571,-1918.37031408,-1760.185962833
gdb_84085,CC1=CC(O)C(O)C1O,2.52966,1.46935,1.185,1.6549,72.84,-0.2557,-0.0008,0.2549,1112.1159,0.159695,-460.175126,-460.1664,-460.165456,-460.208073,33.945,-1818.5380247431,-1829.948648399,-1840.6175564171,-1689.445618245
gdb_130954,c1nncn1CCC=O,6.32354,0.71078,0.67305,4.2191,70.82,-0.2566,-0.0498,0.2069,1578.7423,0.1246,-434.081241,-434.072818,-434.071874,-434.116635,28.655,-1587.163533772,-1596.098006914,-1604.987926917,-1479.250811042
gdb_52090,O=CCCC12CC(C1)O2,5.05457,0.75144,0.74156,3.0629,77.49,-0.2426,-0.0213,0.2213,1550.3475,0.157457,-422.96956,-422.960881,-422.959937,-423.004287,31.767,-1826.2193624121,-1837.6601065,-1848.329014518,-1698.4999456061
gdb_26690,Cc1c(c(c([nH]1)C)O)O,2.28303,1.55171,0.93721,2.3607,77.69,-0.1739,0.0467,0.2205,1238.0367,0.145556,-439.122593,-439.112315,-439.111371,-439.157454,36.589,-1773.6447758651,-1783.192952809,-1793.268864822,-1652.386819232
gdb_5939,CC(C)(CC#N)CO,4.27185,1.14145,1.1337,4.8653,71.43,-0.2818,0.0312,0.313,1122.5153,0.16317,-365.083186,-365.073499,-365.072555,-365.117166,34.891,-1789.0978124991,-1799.9054000061,-1810.574935533,-1663.299200742
gdb_58677,CC(C)C1(NC1C)C=O,1.74059,1.52795,1.08109,2.3259,83.48,-0.254,-0.0323,0.2217,1275.4368,0.191815,-404.349101,-404.33863,-404.337686,-404.38421,38.326,-2051.7711973721,-2064.7531035641,-2077.200999597,-1904.182963099
gdb_117009,CCC#CC(=O)NCC,4.85746,0.56218,0.52982,3.7853,89.48,-0.2456,-0.012,0.2337,2174.5725,0.168849,-403.164089,-403.152933,-403.151989,-403.204542,37.578,-1936.017122178,-1946.7920792171,-1958.05398324,-1805.153257773
gdb_31511,CCc1cc(c(o1)N)N,3.19951,1.08073,0.85815,1.0301,81.28,-0.1795,0.0329,0.2124,1385.113,0.159948,-419.238609,-419.229153,-419.228209,-419.272886,35.303,-1834.1749215141,-1845.1274636001,-1855.796371618,-1705.8129354921
gdb_61179,CC(C#N)N(C)CC#N,3.26359,0.88798,0.80984,4.7818,77.14,-0.255,-0.0054,0.2496,1431.4956,0.14601,-398.134472,-398.124446,-398.123502,-398.16983,35.132,-1756.8996982,-1766.606007412,-1776.681919425,-1635.849447046
gdb_4137,CC1C2OC1C2=NO,5.54604,1.30508,1.26109,1.7254,66.31,-0.246,0.0093,0.2552,989.8258,0.117175,-399.668736,-399.661333,-399.660388,-399.700241,27.902,-1393.0360945141,-1401.722074092,-1410.01899809,-1292.170297854
gdb_71423,CC12OC3C1C2C3C#N,4.92722,1.16039,1.07531,3.7702,73.03,-0.2515,0.0287,0.2802,1116.2307,0.124063,-400.698884,-400.691376,-400.690432,-400.73079,28.88,-1644.7820376611,-1654.291936556,-1663.181856559,-1535.296777377
gdb_117143,CN(C=O)C(=N)CCO,4.1338,0.75984,0.65122,4.7073,75.43,-0.2466,-0.0155,0.2311,1658.3801,0.157935,-456.363549,-456.353215,-456.352271,-456.400377,35.783,-1775.900043211,-1786.301004886,-1796.969912904,-1648.882808976
gdb_21919,c1c(c([nH]n1)CO)O,3.33432,1.84219,1.20935,2.4625,60.1,-0.206,0.0248,0.2308,929.6563,0.108251,-415.861201,-415.853448,-415.852504,-415.89369,27.602,-1365.2054428551,-1372.7826140301,-1380.487169532,-1271.334489018
gdb_78127,OC1C2C1C(=O)C2C#C,2.88577,1.32742,1.09762,3.2432,72.69,-0.2388,-0.0194,0.2194,1104.8749,0.110504,-420.569759,-420.561532,-420.560588,-420.602662,31.034,-1576.025876531,-1584.1960437111,-1592.492967709,-1473.9038068531
gdb_4993,Cc1ccc[nH]c1=O,3.31014,2.27642,1.36001,3.5541,71.79,-0.2104,-0.0311,0.1793,868.1138,0.121203,-362.745493,-362.738602,-362.737658,-362.776445,26.268,-1577.8776555901,-1586.8855472851,-1595.183098792,-1476.9208701251
gdb_110003,COC1C(C)OC1C=O,2.08462,1.52608,1.06435,2.2776,72.16,-0.2469,-0.0353,0.2116,1190.252,0.155999,-460.141355,-460.131584,-460.13064,-460.176652,34.251,-1797.3464183041,-1808.101295055,-1818.770203073,-1669.7286579561
gdb_60879,OC(C=O)C1(CO1)C#C,2.25881,1.38718,1.15543,1.2747,67.66,-0.2687,-0.0467,0.222,1107.2451,0.108441,-457.702094,-457.69304,-457.692096,-457.736333,32.56,-1522.3914272831,-1530.042017011,-1538.338941009,-1420.851685957
gdb_85134,CC1NC(=O)C11COC1,2.13375,1.67917,1.13749,4.3119,72.43,-0.2477,0.0219,0.2696,1109.1787,0.147319,-439.084305,-439.075622,-439.074678,-439.11816,31.583,-1749.618711273,-1760.167765072,-1770.243677085,-1627.729480586
gdb_33420,C#CC(CC1CN1)C#N,2.85588,1.04899,0.81131,4.4179,78.56,-0.2531,0.009,0.2621,1381.1383,0.13494,-380.813356,-380.80413,-380.803186,-380.848088,33.163,-1704.3433094141,-1713.6637005911,-1723.146616599,-1589.8938254311
gdb_18203,N#CC1CCN2CC12,4.29132,1.67926,1.39707,3.0388,67.92,-0.2503,0.0318,0.2821,887.4685,0.133273,-342.782212,-342.775493,-342.774549,-342.813174,25.757,-1588.648220066,-1598.652596053,-1607.543143565,-1480.960145558
gdb_71811,CC12OC3C4CC4C1C23,3.41785,1.6143,1.54881,1.5719,77.5,-0.2205,0.0726,0.2931,956.2269,0.160677,-385.837903,-385.830972,-385.830027,-385.868725,29.308,-1880.279262762,-1892.817520091,-1903.4858006,-1750.365446983
gdb_49300,C1C=C(C(=O)CN1)C=O,2.61263,1.43707,0.95072,4.7296,74.13,-0.2351,-0.0807,0.1544,1174.2799,0.124766,-437.914762,-437.906744,-437.9058,-437.947681,29.405,-1643.5715728,-1652.760814596,-1661.650734599,-1534.4659554611
gdb_132108,c1cc(=O)oc(c1F)N,3.10871,1.41843,0.97451,4.0597,68.71,-0.2051,-0.0475,0.1575,1082.6715,0.088514,-497.906047,-497.898498,-497.897554,-497.937975,28.818,-1405.2097691141,-1412.0270268901,-1419.137958878,-1315.369933093
gdb_106362,CC1=CC2(CO)CC1C2,3.16385,1.19845,1.04533,1.1566,84.84,-0.2099,0.0279,0.2378,1246.1885,0.182551,-387.059675,-387.05089,-387.049946,-387.092945,34.175,-2019.1005687961,-2032.2525299271,-2044.107429955,-1877.351933277
gdb_44048,N=C1OC23CCC12OC3,2.63997,1.81044,1.62771,3.1821,68.98,-0.2631,0.0026,0.2657,903.8779,0.124672,-437.802257,-437.795244,-437.7943,-437.833526,27.784,-1572.973672755,-1582.7935610961,-1591.683481099,-1462.832665566
gdb_85703,OC1CC(C#N)C11CN1,2.50422,1.38164,1.06469,3.5682,72.96,-0.2601,0.026,0.2861,1139.1268,0.136432,-417.978642,-417.97027,-417.969326,-418.01183,31.477,-1671.385909225,-1681.241565579,-1690.724481587,-1555.711527674
gdb_63961,CC1(C)CC2OCC2=C1,3.4743,1.18453,1.13853,1.5711,84.97,-0.236,0.0063,0.2423,1198.5534,0.182347,-387.062592,-387.054084,-387.05314,-387.095165,33.793,-2020.931012549,-2034.2567936731,-2046.111693701,-1878.7450032571
gdb_121655,CCOCC(=O)N1CC1,2.73029,0.98737,0.89343,2.1242,77.49,-0.2368,-0.0042,0.2325,1426.4613,0.169269,-440.270687,-440.260686,-440.259742,-440.307112,34.764,-1866.2324737971,-1877.7315762221,-1888.993480245,-1732.584979468
gdb_53845,[O-]C(=O)C(=[NH2+])NC1CC1,3.76529,0.9594,0.8039,9.1244,71.28,-0.2288,-0.0335,0.1953,1391.4125,0.136082,-455.172789,-455.16396,-455.163016,-455.207165,32.198,-1656.5390462851,-1666.107303517,-1675.590219525,-1541.354121754
gdb_38782,C1C2CC3OC4C(C12)C34,2.84657,1.9881,1.6516,1.6611,76.5,-0.2253,0.0813,0.3066,895.152,0.162811,-385.845143,-385.838779,-385.837835,-385.875418,27.596,-1884.8224279221,-1897.716482854,-1908.385390872,-1754.5653647201
gdb_82276,CN1C2CC2N=C1C=O,3.15001,1.45717,1.08462,3.0121,77.56,-0.2157,-0.0643,0.1515,1098.1463,0.136218,-418.007742,-417.999508,-417.998564,-418.04121,30.114,-1689.646421125,-1699.588673721,-1709.071589729,-1574.147742094
gdb_117122,COCC(=O)C(O)C#N,2.70203,0.96294,0.74936,3.795,66.99,-0.2851,-0.057,0.2281,1473.6742,0.120652,-475.020434,-475.010488,-475.009544,-475.056781,33.497,-1573.2058510851,-1581.1846280201,-1590.0745480231,-1465.995310926
gdb_108420,CCC12CCC1N=CO2,2.70719,1.54991,1.22207,1.818,77.95,-0.2406,0.0228,0.2634,1099.3862,0.172046,-403.164511,-403.156253,-403.155309,-403.197504,31.647,-1936.2819309761,-1948.8754090971,-1960.13731312,-1800.7368494311
gdb_61270,OC(CC#N)C1CCO1,3.75091,0.88284,0.77191,5.1996,72.69,-0.2616,0.0295,0.2911,1453.688,0.146676,-439.075161,-439.065804,-439.06486,-439.110467,32.89,-1743.880768977,-1754.0068817101,-1764.082793723,-1622.902053849
gdb_75215,CC1=CCC2(O)CCC12,2.60585,1.49674,1.20368,1.1232,83.94,-0.2269,0.0313,0.2581,1135.2121,0.182515,-387.100732,-387.091999,-387.091055,-387.133914,34.219,-2044.864205809,-2058.0487974081,-2069.903697436,-1903.0603494981
gdb_81828,CN1C2CC2(C)C1C#C,2.19592,1.64897,1.17348,0.7943,85.49,-0.2066,0.0335,0.2401,1142.4368,0.168653,-365.933323,-365.923953,-365.923009,-365.966897,35.715,-1927.885233047,-1939.781548669,-1951.043452692,-1792.960757903
gdb_127711,Cn1c(nc(=O)nn1)O,3.28596,1.51632,1.04439,6.701,64.68,-0.249,-0.0762,0.1728,1046.7098,0.089138,-486.068126,-486.06033,-486.059386,-486.101573,27.649,-1293.996349044,-1300.657357079,-1307.768289067,-1204.354178358
gdb_15392,COCC1NC1C#N,3.10485,1.38282,1.04739,4.2423,66.28,-0.2637,0.0149,0.2785,1119.8041,0.129868,-379.888864,-379.880361,-379.879417,-379.92295,29.208,-1518.897457171,-1527.781729593,-1536.672277105,-1412.9136971071
gdb_99677,COC(C#N)C1COC1,2.52588,1.1838,0.86679,2.4955,72.48,-0.2603,0.0079,0.2682,1324.7816,0.146395,-439.055946,-439.046509,-439.045565,-439.091362,32.391,-1731.8231835421,-1741.8990955551,-1751.975007568,-1610.9134944041
gdb_59451,CC(O)C1NC1C(C)=O,2.61485,1.09461,0.96435,4.4839,76.83,-0.2388,-0.0147,0.2241,1342.7967,0.167945,-440.275642,-440.265269,-440.264325,-440.311816,37.07,-1869.341780892,-1880.607449969,-1891.869353992,-1735.5367818041
gdb_57416,CC(C)(O)C1CC(=N)O1,3.30262,1.11078,1.03042,2.6776,76.66,-0.2633,0.0261,0.2894,1253.4001,0.168849,-440.297144,-440.287627,-440.286682,-440.331158,36.228,-1882.8344794101,-1894.637296191,-1905.898572705,-1747.6740608821
gdb_40505,C1OC1C12CC3CN1C23,4.32106,1.22913,1.17351,1.5792,75.44,-0.2398,0.0767,0.3165,1093.7149,0.148685,-401.85228,-401.845119,-401.844175,-401.884236,28.215,-1740.6967883111,-1752.201538317,-1762.27745033,-1617.8719417051
gdb_64241,CC1(C)OCC1OC=O,2.92185,1.01193,0.92191,2.7765,73.3,-0.2593,-0.0008,0.2586,1339.2617,0.156042,-460.174136,-460.164409,-460.163465,-460.2096,34.497,-1817.9167908331,-1828.6992779801,-1839.368185998,-1690.4038244881
gdb_10782,CC1C(O)C(C)C1O,2.52812,1.95701,1.46048,1.0806,69.35,-0.2526,0.0425,0.2951,955.085,0.175648,-386.126909,-386.117623,-386.116679,-386.160143,34.611,-1828.4627070871,-1840.410478447,-1851.673009979,-1695.562575977
gdb_68927,CC12CC1(O)COCC2,2.31958,1.70913,1.22583,0.6482,78.15,-0.2361,0.074,0.31,1096.1333,0.182888,-424.219124,-424.210411,-424.209467,-424.251784,34.572,-1982.4803985741,-1995.6769128441,-2007.5318128721,-1840.092958893
gdb_10017,NC=NC(C=O)C#N,3.23321,1.38422,1.04724,5.6314,62.83,-0.2478,-0.0386,0.2093,1067.6984,0.093611,-394.795302,-394.786676,-394.785732,-394.829218,29.031,-1311.924908683,-1318.065711757,-1325.177271254,-1225.582807828
gdb_16434,CC1N2C3CC2C13O,3.34169,2.2599,1.70268,1.7815,68.4,-0.2406,0.0699,0.3106,815.3242,0.141881,-363.768899,-363.761791,-363.760847,-363.799683,28.026,-1592.22251133,-1602.8713390601,-1612.354882577,-1477.789342581
gdb_106967,CCC12CC1C(C)(C)C2,3.14365,1.04758,0.96967,0.2575,93.29,-0.2413,0.0859,0.3272,1414.877,0.227593,-352.346028,-352.335954,-352.33501,-352.380374,39.356,-2334.780266408,-2350.6782069231,-2364.905090971,-2167.2209307011
gdb_65558,CC1(CC2CC2)CCO1,3.45343,0.96855,0.8996,1.4691,85.7,-0.2384,0.0791,0.3176,1428.8274,0.205081,-388.266992,-388.257451,-388.256507,-388.301874,36.033,-2148.8512322351,-2163.3059020501,-2176.346794088,-1994.7431794521
gdb_109896,COC1C(C)C2COC12,2.14527,1.74973,1.23538,1.4644,78.29,-0.2286,0.0614,0.29,1115.3363,0.182223,-424.1771,-424.168159,-424.167215,-424.210842,33.383,-1956.1099603581,-1969.163402576,-1981.018302604,-1814.401485415
gdb_1095,CCCC(C)(C)O,4.25341,1.42238,1.38683,1.2727,70.88,-0.2594,0.0658,0.3252,1028.318,0.192,-312.136049,-312.126599,-312.125655,-312.169395,34.823,-1874.3794231441,-1887.1128357721,-1898.968990818,-1737.5617533471
gdb_34488,N#CC1=C2CCC2CC1,2.82945,1.39585,0.99678,4.9325,87.02,-0.2447,-0.0374,0.2073,1180.2593,0.149834,-364.823711,-364.816025,-364.815081,-364.856078,29.632,-1859.445336453,-1870.6212717431,-1880.697183756,-1737.134419718
gdb_111586,OCC1C2CC3CC1N23,3.21362,1.3565,1.24006,2.863,77.03,-0.219,0.0661,0.2851,1087.6575,0.173134,-403.083036,-403.075332,-403.074388,-403.115452,30.365,-1885.1556352011,-1898.096753308,-1909.358657331,-1749.2484809631
gdb_71871,OC12CC3OC(=O)C1C23,3.23629,1.58705,1.30039,3.712,64.45,-0.2596,0.0062,0.2658,951.5091,0.11357,-457.769725,-457.762966,-457.762022,-457.800712,27.138,-1564.8304884621,-1573.921211345,-1582.218135343,-1461.250087868
gdb_113736,CCN1CC1C(N)C#N,2.57902,1.09159,0.90418,1.6892,80.33,-0.235,0.0183,0.2533,1373.5316,0.170489,-399.299581,-399.289586,-399.288642,-399.335093,35.984,-1860.164461767,-1871.667329246,-1882.929233269,-1725.839885227
gdb_47813,O=C1COCCC2NC12,2.10819,1.96224,1.15901,4.4246,72.15,-0.2324,-0.0298,0.2026,1058.7623,0.149087,-439.062743,-439.054944,-439.054,-439.095437,29.86,-1736.0883622151,-1747.19213397,-1757.268045983,-1613.470593579
gdb_8252,O=C1CC(CC#N)O1,6.16355,1.13169,1.01454,5.1713,58.76,-0.2935,-0.0082,0.2853,1073.3511,0.095446,-398.639136,-398.631938,-398.630994,-398.671409,25.272,-1374.8044480281,-1381.841961463,-1388.95352096,-1287.791540052
gdb_23740,Cc1c(cccn1)F,3.27315,2.28017,1.35517,1.3737,66.83,-0.2485,-0.0253,0.2232,848.7611,0.107901,-386.754771,-386.748023,-386.747079,-386.785906,25.098,-1487.13985419,-1495.348926928,-1503.05348243,-1393.0706075091
gdb_48233,C(=O)N(C=O)C(=O)C#N,2.83563,1.37824,0.92746,2.7895,59.72,-0.3031,-0.1126,0.1905,1114.4008,0.063558,-488.735374,-488.726898,-488.725954,-488.770009,27.885,-1246.409204029,-1250.867027965,-1256.791967943,-1171.243665973
gdb_61613,CC(OC1CC1O)C#C,2.45154,1.30554,0.96251,2.4661,77.93,-0.2377,0.0223,0.26,1265.4913,0.155661,-422.957897,-422.94811,-422.947166,-422.992574,36.428,-1818.9007249451,-1829.6461890611,-1840.315097079,-1691.1499326891
gdb_22477,CCC(=NO)C#CCO,3.17779,0.68659,0.58953,1.2894,85.17,-0.2272,-0.0241,0.2031,1861.6273,0.144357,-439.008628,-438.997812,-438.996868,-439.046822,36.899,-1702.13071268,-1711.341289782,-1721.417201795,-1582.964243544
gdb_46106,N=C1OCC(CC#C)O1,3.34737,1.10953,0.90547,4.2363,71.85,-0.2566,0.0386,0.2952,1258.2074,0.123886,-437.870267,-437.861902,-437.860957,-437.904138,30.467,-1615.6505598451,-1624.6220560181,-1633.511348512,-1507.142331074
gdb_77409,CC12C3CC3C1(O)C2O,2.57129,1.60759,1.34759,2.0411,75.46,-0.2302,0.0605,0.2907,1033.7195,0.158288,-422.974263,-422.965681,-422.964737,-423.006711,33.867,-1829.1705372391,-1840.6721497001,-1851.3410577181,-1700.0210274221
gdb_5476,c1c[nH]c(c1N)C=O,3.40893,1.93794,1.23698,3.5848,70.76,-0.202,-0.0309,0.1711,909.9111,0.109122,-378.775519,-378.768347,-378.767402,-378.806737,26.994,-1448.11506948,-1456.057450893,-1463.761378886,-1353.702575376
gdb_42187,O=C(C#N)C12CC(C1)C2,3.06805,1.32394,1.08643,3.9421,75.07,-0.2854,-0.088,0.1975,1109.7686,0.124742,-400.716647,-400.708864,-400.70792,-400.74983,28.736,-1655.928480028,-1665.2658139481,-1674.155733951,-1547.244548737
gdb_53585,CC#CCC1CC1C#C,4.37317,0.66927,0.61733,0.9273,91.92,-0.2373,0.0435,0.2808,1832.5175,0.156392,-348.687557,-348.677239,-348.676295,-348.725038,36.393,-1922.6116474111,-1933.0251592661,-1943.694067284,-1797.132437735
gdb_18204,N#CC1COC2CC12,4.29101,1.70657,1.41393,3.1575,64.03,-0.254,0.0291,0.2831,864.3754,0.120746,-362.660087,-362.653462,-362.652518,-362.690988,25.207,-1524.284621936,-1533.459431025,-1541.756982532,-1423.295833512
gdb_123504,c1c2ncnnn2nn1,4.29865,1.84857,1.29268,3.409,65.98,-0.2788,-0.1252,0.1536,845.3654,0.06869,-443.855219,-443.849711,-443.848767,-443.885158,21.144,-1136.538653219,-1142.858296358,-1148.783236336,-1057.961976239
gdb_60378,CC(C)CCC1(CC1)O,3.2709,0.73624,0.66523,1.3646,89.54,-0.252,0.0729,0.3249,1823.368,0.226582,-389.487153,-389.476158,-389.475214,-389.523729,41.223,-2286.66162127,-2301.9809984871,-2316.207882535,-2120.2456069611
gdb_7955,CC1CC(=O)NC1C,3.32266,1.68924,1.27839,3.9352,71.43,-0.2348,0.0386,0.2734,998.1862,0.166526,-365.123696,-365.115575,-365.114631,-365.155929,31.044,-1814.518202089,-1826.30846869,-1836.978004217,-1687.6233321091
gdb_18431,O=CN1C2CC(=O)C12,5.24217,1.41519,1.19815,4.1348,61.4,-0.2528,-0.035,0.2177,941.9238,0.094277,-398.579879,-398.573009,-398.572065,-398.611347,24.801,-1337.620147215,-1344.8634836021,-1351.975043099,-1250.1020944941
gdb_11149,C1C(=CNC1=O)C#N,6.818,1.28018,1.08504,3.5915,65.32,-0.2432,-0.0534,0.1898,980.1159,0.085316,-377.587813,-377.581121,-377.580177,-377.618883,24.397,-1330.67048504,-1337.1369652851,-1343.655528777,-1249.5360813761
gdb_17584,CC12CC1(O)C1NC21,2.727,2.45027,1.86445,1.6927,67.96,-0.2249,0.0844,0.3093,800.2819,0.142316,-363.798474,-363.791185,-363.790241,-363.829447,28.823,-1610.7810900051,-1621.316338606,-1630.799882123,-1496.4665204571
gdb_125972,CC1CN1C1=NC=NO1,3.76792,1.28599,1.11028,3.3069,71.57,-0.2448,-0.0084,0.2364,1098.5846,0.125288,-434.044377,-434.036681,-434.035737,-434.077198,28.147,-1564.031041996,-1573.421714181,-1582.311634184,-1454.503738609
gdb_24629,C1NC11CN2C=CC=C12,4.27364,1.32997,1.10345,0.9309,81.86,-0.1984,0.0415,0.2399,1090.957,0.138701,-380.83936,-380.832215,-380.831271,-380.871185,28.055,-1720.66105345,-1731.287290856,-1740.770206864,-1604.387400804
gdb_961,Cc1c(nc[nH]1)C,3.51132,3.36338,1.75533,3.4972,63.54,-0.2061,0.0383,0.2443,716.3821,0.126183,-304.752598,-304.745444,-304.7445,-304.783881,25.475,-1473.913219488,-1482.7554488071,-1491.053627823,-1375.5536937741
gdb_72680,OC12CCC1(CC2)C#C,2.29246,1.47658,1.44637,1.9733,82.01,-0.2415,0.0416,0.2831,1063.8576,0.15734,-385.833083,-385.823974,-385.82303,-385.868066,34.522,-1877.254669382,-1888.426212109,-1899.095120127,-1749.9519185521
gdb_52110,O=CCCC12CCC1O2,5.20937,0.72782,0.69079,2.8443,77.24,-0.2495,-0.0228,0.2267,1621.0613,0.157264,-423.000427,-422.991424,-422.99048,-423.035648,32.335,-1845.5886827151,-1856.8261138871,-1867.495021905,-1718.179255355
gdb_97272,CC(CC([O-])=O)[NH+]=CN,2.56085,0.98473,0.73756,7.9035,77.03,-0.2378,0.0057,0.2435,1505.8865,0.158511,-456.395388,-456.385588,-456.384643,-456.430464,35.676,-1795.8793022621,-1806.615353743,-1817.283634252,-1667.762672259
gdb_94097,CC1COC(NC=O)=N1,4.57365,0.97731,0.85177,2.2112,74.02,-0.2386,-0.0111,0.2276,1346.3993,0.13666,-455.192209,-455.183489,-455.182545,-455.226962,30.651,-1668.7252710651,-1678.3619267781,-1687.8448427861,-1553.776917427
gdb_108423,COC12COC1C=CC2,2.67726,1.60173,1.23339,2.3923,75.52,-0.2424,0.009,0.2514,1068.1431,0.159356,-423.002293,-422.994146,-422.993202,-423.035028,31.03,-1846.7596145091,-1858.5341933851,-1869.203101403,-1717.7901997751
gdb_72739,CC12CCC11CCC1O2,2.46796,1.74496,1.50967,1.5585,81.7,-0.2284,0.0719,0.3003,1017.9204,0.182672,-387.053173,-387.045082,-387.044138,-387.085371,32.529,-2015.0205052781,-2028.6079576551,-2040.462857683,-1872.5991801111
gdb_90464,CC1CC2C(O1)C2C#N,2.72481,1.40275,1.21902,4.2508,75.75,-0.2487,0.0279,0.2766,1095.8739,0.148617,-401.959254,-401.95114,-401.950196,-401.992119,30.756,-1807.8239360771,-1818.7306700061,-1828.806582019,-1685.5694951521
gdb_24264,C1C2NC3=C(OC=N3)C12,4.05417,1.6351,1.27777,2.1081,70.36,-0.1898,0.0044,0.1942,937.6482,0.116372,-416.801063,-416.794878,-416.793934,-416.831517,25.217,-1560.296108428,-1569.747021477,-1578.043945475,-1456.277079043
gdb_57094,CC(C#C)C1CCOC1,2.93089,1.09333,0.83438,1.6899,83.9,-0.2463,0.0485,0.2948,1395.9486,0.182037,-387.064299,-387.054693,-387.053749,-387.099743,35.269,-2022.0021704121,-2034.6389466541,-2046.493846682,-1881.6177394591
gdb_39821,C1NC11C2COCC1O2,2.82489,1.62194,1.54599,1.5724,71.07,-0.2402,0.0687,0.3088,952.9169,0.149569,-439.022905,-439.015801,-439.014857,-439.054213,28.472,-1711.089658673,-1722.6295491831,-1732.705461196,-1587.602162563
gdb_27329,NC1=CNC(O)=NC1=N,3.30199,1.41659,0.99237,3.9798,74.06,-0.1859,0.0024,0.1884,1111.3121,0.115753,-450.180409,-450.172664,-450.17172,-450.212283,30.553,-1500.78817494,-1509.258918931,-1517.555842929,-1397.043994497
gdb_19272,COC1C2CN2C1=O,3.44173,1.92977,1.42209,2.9144,61.39,-0.2368,-0.0204,0.2164,877.4942,0.118078,-399.758416,-399.750924,-399.74998,-399.790536,26.776,-1449.3111016341,-1457.941232911,-1466.238784418,-1348.8312230091
gdb_76454,CC1C(O)C1(C=O)C#N,2.28249,1.35017,1.22648,2.6872,72.26,-0.2701,-0.0598,0.2103,1101.7127,0.122162,-437.896966,-437.887981,-437.887036,-437.930334,32.841,-1632.4044226361,-1640.9868632291,-1649.8761557231,-1523.580556838
gdb_112906,CCC1CC(C)OC1C,2.38813,1.14184,0.87264,1.4522,89.07,-0.2368,0.0814,0.3182,1473.1265,0.228608,-389.517915,-389.50765,-389.506706,-389.553192,38.78,-2305.9650531281,-2321.7425119151,-2335.969395963,-2138.7339046281
gdb_75740,CC1C(=O)C=CC1(C)C,2.38328,1.49168,1.16396,3.484,84.66,-0.2341,-0.0423,0.1917,1161.3521,0.181523,-387.139104,-387.129788,-387.128843,-387.172733,35.899,-2068.942981157,-2081.761735009,-2093.616007528,-1927.419621369
gdb_58592,CC(O)C1(O)CCCC1,2.77079,1.20121,1.06998,2.1677,80.63,-0.253,0.0595,0.3125,1265.9449,0.205784,-425.447718,-425.438092,-425.437148,-425.481987,37.641,-2125.5825710061,-2139.983275047,-2153.024167085,-1970.8338315341
gdb_104803,CCC1(CN=CO1)CC,2.15981,1.56758,1.18062,1.9298,80.78,-0.244,0.0286,0.2725,1182.095,0.19384,-404.379297,-404.369644,-404.3687,-404.413874,35.788,-2070.7194591361,-2084.2146676901,-2096.662563723,-1922.7973900751
gdb_122352,CCOCC1C(C)C1O,3.3872,0.7347,0.68993,1.6753,84.0,-0.2418,0.071,0.3128,1782.1711,0.203251,-425.401028,-425.390043,-425.389099,-425.438064,39.053,-2096.2841757961,-2109.832095106,-2122.872987144,-1943.271753727
gdb_88285,CC1NC1C(=O)C1CN1,3.86295,0.94847,0.88882,3.4138,79.39,-0.25,-0.0315,0.2184,1378.8761,0.15945,-419.171284,-419.162292,-419.161347,-419.205797,32.848,-1791.9278780891,-1803.171584351,-1813.83986486,-1663.713984191
gdb_56506,CC(C#N)C(C)(N)C#C,2.56556,1.23603,1.04464,4.645,81.61,-0.2578,0.0237,0.2814,1219.174,0.15666,-382.049811,-382.039364,-382.038419,-382.084552,38.657,-1852.378330095,-1862.709638271,-1873.37791878,-1724.563531921
gdb_123882,c1conc1N2CCC2,5.07088,1.08046,0.91768,3.3325,75.91,-0.212,0.0059,0.2179,1241.413,0.137935,-417.979391,-417.971867,-417.970923,-418.01209,27.911,-1671.855913466,-1682.243697452,-1691.72661346,-1555.874680014
gdb_106839,OCC12CCC1(CO)N2,2.91942,1.08394,0.91297,0.7472,75.63,-0.2373,0.0571,0.2943,1323.4764,0.170477,-440.227944,-440.218504,-440.21756,-440.26241,35.062,-1839.4108566101,-1851.2619915841,-1862.523895607,-1704.53407215
gdb_31947,c1c(oc(n1)CO)C=O,5.11214,0.93182,0.79271,2.0134,69.3,-0.2684,-0.0758,0.1926,1339.0306,0.100432,-473.85875,-473.850515,-473.849571,-473.892643,28.259,-1472.090305843,-1479.365645189,-1487.0695731821,-1376.7108203701
gdb_34984,C#CC1C2CC3CC3C12,2.63724,1.59524,1.38053,0.917,84.0,-0.2351,0.0437,0.2788,1025.2223,0.160622,-348.696625,-348.689063,-348.688119,-348.728337,31.091,-1928.301899023,-1940.444825682,-1951.1137337,-1799.2025899261
gdb_3233,CC12OC1C1NC21,5.53508,2.68277,2.34024,3.3066,56.68,-0.2193,0.0611,0.2803,613.7265,0.112613,-324.473847,-324.467877,-324.466933,-324.503185,23.424,-1311.265396724,-1319.962043955,-1327.667226966,-1218.422930138
gdb_82841,OC1C2CC3OC1C23O,2.75896,1.64304,1.59698,2.172,66.6,-0.2463,0.0533,0.2996,922.1613,0.13661,-458.905334,-458.898149,-458.897205,-458.936521,29.33,-1649.5837365291,-1660.184246066,-1669.667162074,-1532.757875963
gdb_66968,NC12C3OC(C13)C2C#N,2.63305,1.73901,1.30396,6.2244,68.54,-0.2404,0.0201,0.2605,965.2894,0.112904,-416.737493,-416.729946,-416.729002,-416.769554,28.852,-1520.405361298,-1529.001607089,-1537.298531087,-1417.394738876
gdb_57465,CC(C)(C)C1CNC1=O,2.41863,1.36076,1.10212,3.387,82.2,-0.2444,0.0354,0.2797,1218.1402,0.192718,-404.384056,-404.374028,-404.373084,-404.418493,37.815,-2073.7057744671,-2086.9656671461,-2099.413563179,-1925.6958541461
gdb_65159,CC1(CC1)C1CC1C#N,2.58324,1.24647,1.09329,4.0736,83.6,-0.2614,0.0301,0.2914,1212.1428,0.170729,-366.005637,-365.996628,-365.995684,-366.039653,34.383,-1973.262918873,-1985.3857652441,-1996.647669267,-1838.6158027071
gdb_3417,N=C1OCC2NC12,5.03118,2.97575,2.12927,3.7131,55.26,-0.2491,0.0167,0.2658,606.6364,0.104511,-340.620847,-340.615369,-340.614425,-340.65004,20.924,-1254.90504838,-1263.021249786,-1270.133436792,-1168.348966956
gdb_79526,CC1C2C3CC2CC1C3,2.81362,1.67218,1.58037,0.2012,87.33,-0.2696,0.0813,0.3509,1012.6355,0.210517,-351.175874,-351.168777,-351.167833,-351.206777,30.849,-2228.3497199361,-2244.3386492561,-2257.379541294,-2072.000832514
gdb_53107,CC#CC1C(C=O)N1C,2.42081,1.14208,1.00189,1.2849,84.31,-0.2281,-0.0364,0.1917,1304.1983,0.144216,-401.89843,-401.888213,-401.887268,-401.934881,34.916,-1769.6563286611,-1779.2434111631,-1789.318695667,-1649.6521350101
gdb_133434,FC1=NOC(=N)C(=N)N1,3.17107,1.4672,1.00309,1.3026,61.69,-0.2574,-0.0587,0.1988,1041.7817,0.077646,-510.066303,-510.059059,-510.058115,-510.098577,26.754,-1196.292570235,-1202.411410494,-1208.929346477,-1112.687036129
gdb_132039,c1coc(c(c1=O)F)F,2.38193,1.84906,1.04097,4.187,56.74,-0.2569,-0.0519,0.205,989.7019,0.064644,-541.776407,-541.76957,-541.768625,-541.807971,25.17,-1239.570610947,-1245.0575496431,-1250.9818621121,-1163.01263042
gdb_73318,CC12CCC34OC(C13)C24,2.95486,1.95392,1.40774,2.2327,78.13,-0.2261,0.0695,0.2955,952.68,0.159861,-385.789267,-385.782286,-385.781342,-385.820069,29.465,-1849.759735038,-1862.2666169171,-1872.935524935,-1719.833369079
gdb_61840,CN(CC=O)C1CC1O,4.2102,0.77209,0.72132,3.8935,77.36,-0.2102,-0.0229,0.1873,1576.833,0.167913,-440.240625,-440.230602,-440.229658,-440.27641,36.188,-1847.3682982391,-1858.853595466,-1870.115499489,-1713.31919815
gdb_93063,CC1CC(=O)CN=CO1,2.34611,1.54503,1.00708,3.1162,73.65,-0.2393,-0.0227,0.2166,1171.1403,0.14745,-439.111929,-439.103368,-439.102424,-439.145847,31.575,-1766.953019889,-1777.578629786,-1787.654541799,-1645.103322269
gdb_90674,OC1CN2C1C21COC1,4.40215,1.0509,1.03462,2.6417,71.82,-0.2343,0.0568,0.2911,1197.5359,0.147293,-438.997298,-438.98926,-438.988315,-439.030031,30.473,-1695.02103571,-1705.9748328141,-1716.050117318,-1572.4277399251
gdb_43781,O=C1CC2(CC1C2)C#N,4.0017,1.2147,1.09377,2.322,73.62,-0.2567,-0.0272,0.2296,1087.1368,0.125978,-400.773797,-400.766613,-400.765669,-400.805463,28.152,-1691.7906193781,-1701.503831189,-1710.393751192,-1582.154756934
gdb_36087,C#CCC12CC(C1)CO2,3.62287,1.18551,1.12414,1.9054,80.39,-0.239,0.055,0.294,1159.6137,0.159394,-385.836798,-385.828839,-385.827895,-385.869392,31.69,-1879.5858653171,-1891.4790433941,-1902.147951412,-1750.7839954861
gdb_27751,C(=O)c1c(nc(o1)N)O,2.45945,1.49115,0.92869,5.5883,68.07,-0.2182,-0.0343,0.1838,1149.1448,0.089731,-489.937906,-489.930045,-489.929101,-489.970324,28.959,-1373.157236903,-1379.778084362,-1386.88901635,-1283.229549622
gdb_7246,CC(C)C(=O)CC#C,4.58859,1.07237,0.99567,2.7063,74.36,-0.2444,-0.015,0.2294,1234.8787,0.149748,-347.795044,-347.785312,-347.784368,-347.830221,34.294,-1757.2329054791,-1767.124329846,-1777.200869368,-1639.1790098
gdb_77605,CC1C2(O)CC=CC12C,1.83936,1.66008,1.63584,1.3309,83.62,-0.222,0.0211,0.2431,1072.6,0.181296,-387.093197,-387.08394,-387.082996,-387.12622,36.098,-2040.135925494,-2052.991702377,-2064.846602405,-1898.232295252
gdb_87354,CC1NC1(CC=O)C=O,2.12184,1.22854,0.88737,3.2075,74.72,-0.2504,-0.0506,0.1998,1325.8294,0.144568,-439.082725,-439.072991,-439.072046,-439.118429,33.915,-1748.627247053,-1758.5167888931,-1768.592073397,-1627.898280507
gdb_117909,CN(CCO)C(=O)C#C,2.88075,1.1133,0.86331,5.1621,77.98,-0.2475,-0.0396,0.2079,1334.6664,0.145375,-439.06817,-439.058121,-439.057177,-439.103847,35.536,-1739.4938535581,-1749.185730063,-1759.2616420761,-1618.747944269
gdb_58736,CC(O)C12C3CN1CC23,3.03457,1.38071,1.24508,1.5099,78.15,-0.2264,0.067,0.2935,1102.334,0.171226,-403.06951,-403.061153,-403.060208,-403.102481,32.544,-1876.667948467,-1889.199303197,-1900.460579711,-1741.109061724
gdb_19058,OC1CC2OC3C2C13,3.55232,2.36065,2.18676,2.4962,61.86,-0.2367,0.0755,0.3122,707.6484,0.132807,-383.701127,-383.69524,-383.694296,-383.730821,24.576,-1561.965909877,-1572.492373352,-1581.382920864,-1453.586320451
gdb_67504,CC12C3CC3C1C2C=O,2.27731,1.61284,1.22454,3.0494,80.3,-0.215,-0.0227,0.1923,1095.434,0.157511,-385.82233,-385.813909,-385.812965,-385.855611,32.336,-1870.5070651051,-1882.1103340241,-1892.779242042,-1742.1362939571
gdb_115069,COC1OC=NC2CC12,3.27405,1.4055,1.09136,2.042,73.32,-0.2404,0.0211,0.2615,1119.7975,0.14854,-439.07582,-439.067712,-439.066767,-439.109037,30.157,-1744.2942974081,-1755.204168882,-1765.2794533861,-1622.004715979
gdb_4764,CN=c1occ(o1)N,6.78963,1.33713,1.13174,2.5057,62.56,-0.2102,0.0221,0.2323,1016.2523,0.106613,-415.864258,-415.856265,-415.855321,-415.897909,27.635,-1367.1237378681,-1374.550306883,-1382.254862385,-1273.981949489
gdb_85231,CC1CC(=O)C2(C)NC12,2.68978,1.48889,1.09052,3.2159,79.25,-0.2282,-0.0128,0.2154,1164.1152,0.170839,-403.168772,-403.159938,-403.158994,-403.201937,33.854,-1938.9557468251,-1951.1877797621,-1962.449683785,-1803.518596828
gdb_100378,CCC(O)(CC=O)C#C,2.28919,1.09129,0.91055,3.0953,78.33,-0.2466,-0.0254,0.2213,1358.0445,0.154107,-422.999933,-422.989228,-422.988283,-423.035843,38.34,-1845.2786932691,-1855.4481041231,-1866.1163846321,-1718.30161961
gdb_11120,OCC1CC(N1)C#N,6.67614,1.03637,0.96171,5.8908,65.87,-0.2479,0.0165,0.2645,1167.7934,0.131156,-379.900713,-379.892679,-379.891734,-379.933511,28.806,-1526.3328113121,-1535.5113854551,-1544.401305458,-1419.540819656
gdb_50171,O=CC1OC23CN(C2)C13,3.8313,1.37939,1.29523,2.6339,71.17,-0.2381,-0.0403,0.1978,993.3604,0.123099,-437.703393,-437.69624,-437.695296,-437.735038,27.93,-1510.9356229791,-1520.66766006,-1529.557580063,-1401.030559174
gdb_28144,c1coc2c1[nH]c(c2)O,5.28053,1.27002,1.02379,1.8287,70.87,-0.1699,0.0298,0.1998,1067.878,0.102901,-436.717415,-436.710218,-436.709273,-436.748772,27.875,-1520.0771740911,-1528.0044952881,-1535.707795772,-1423.362349466
gdb_126431,CCc1cc([nH]n1)OC,3.60387,0.9595,0.80004,2.8434,79.1,-0.2117,0.0426,0.2543,1468.1984,0.159743,-419.227404,-419.218044,-419.2171,-419.262346,33.603,-1827.143683169,-1838.1564661191,-1848.825374137,-1699.198990632
gdb_14636,CC#CC#CCC=O,12.55092,0.56236,0.54528,2.9417,86.63,-0.2361,-0.0355,0.2006,1942.097,0.103671,-345.372524,-345.363171,-345.362227,-345.409257,30.171,-1492.783042627,-1499.3580819291,-1507.062637431,-1402.4474744961
gdb_43602,N=C1CC(N1)(C#C)C#N,2.41847,1.39685,1.02752,3.5731,75.3,-0.2639,-0.0173,0.2466,1138.3113,0.099556,-395.68835,-395.679917,-395.678973,-395.721539,31.277,-1477.63936793,-1484.791088003,-1492.495015996,-1381.969973299
gdb_104521,OCC1(CC#N)CC1O,2.66268,1.14171,0.92406,5.434,72.02,-0.2726,0.0316,0.3042,1269.7938,0.146312,-439.07631,-439.066748,-439.065804,-439.111005,34.825,-1744.601776818,-1754.5992502061,-1764.675162219,-1623.2396536911
gdb_54224,CC(=O)C1(O)CNC1=N,2.26569,1.51873,1.32337,2.8739,70.66,-0.2391,-0.0226,0.2165,1058.8117,0.133875,-455.150692,-455.141291,-455.140347,-455.185014,34.119,-1642.6729799121,-1651.882301996,-1661.365218004,-1527.4541698951
gdb_65340,OC1(CC1C#N)C1CN1,3.71246,1.02831,0.97281,2.3101,74.47,-0.2537,0.0158,0.2695,1241.5892,0.13567,-417.974567,-417.965853,-417.964909,-418.008228,32.287,-1668.82881005,-1678.4698583261,-1687.952774334,-1553.451240256
gdb_122487,OCCOC1CC1C#N,2.19203,1.47108,1.09696,4.333,72.98,-0.2606,0.0213,0.2819,1153.3227,0.146911,-439.067561,-439.05846,-439.057516,-439.101889,33.152,-1739.1117005771,-1749.3984556141,-1759.474367627,-1617.5192816471
gdb_80792,CC1C2CC1(C#C)C2O,1.92658,1.65211,1.20865,1.6772,83.36,-0.2432,0.0413,0.2844,1134.416,0.157792,-385.806117,-385.79723,-385.796285,-385.839203,34.648,-1860.333261688,-1871.6441114131,-1882.312391922,-1731.8401262851
gdb_29930,Cn1cnc(c1C#N)N,2.10547,1.91058,1.0088,3.3057,77.24,-0.2089,-0.0175,0.1914,1108.5129,0.114789,-413.048122,-413.039675,-413.03873,-413.081336,30.462,-1554.45274462,-1562.483604802,-1570.779901291,-1451.805449909
gdb_136,CCOCC,17.9608,2.23958,2.09578,0.9301,50.62,-0.2483,0.0931,0.3414,631.0818,0.136152,-233.547877,-233.541027,-233.540083,-233.578016,22.881,-1313.67754132,-1322.709905866,-1331.0093399,-1219.843610514
gdb_8606,CC(C#C)(C#N)C#N,2.11892,2.09359,1.50261,4.3205,64.44,-0.3127,-0.0185,0.2943,888.8738,0.081378,-340.357948,-340.349655,-340.348711,-340.390469,29.08,-1323.1039815181,-1328.566447363,-1335.085010855,-1243.1361170851
gdb_122915,COCCCC(O)C#C,5.15043,0.52648,0.49242,2.2696,82.89,-0.2525,0.0319,0.2844,2210.6731,0.178714,-424.175411,-424.164183,-424.163239,-424.212939,39.027,-1955.0500976571,-1966.6684267921,-1978.52332682,-1815.7173717881
gdb_118321,CCCC(C=O)C(N)=O,2.40425,0.96646,0.72761,1.5421,77.21,-0.254,-0.0462,0.2078,1576.5607,0.168616,-440.339377,-440.32896,-440.328016,-440.375783,36.905,-1909.3360670071,-1920.574125688,-1931.836029711,-1775.6766500071
gdb_5227,CCNc1ccco1,6.98484,1.13282,1.00116,1.5185,72.84,-0.1784,0.0403,0.2187,1175.7651,0.142994,-363.886055,-363.878117,-363.877173,-363.919358,28.884,-1665.738955734,-1675.866950994,-1685.350494511,-1552.886482156
gdb_51992,N=COC(=O)COC=O,6.87308,0.67767,0.63175,3.3823,63.14,-0.2885,-0.045,0.2435,1642.9675,0.098141,-511.00043,-510.991237,-510.990293,-511.036188,30.145,-1424.3199282001,-1430.993486415,-1438.697414408,-1329.85472334
gdb_111198,CCC1C2OC1C2C=O,2.68408,1.19827,0.9686,1.161,76.42,-0.2419,-0.0382,0.2037,1276.0595,0.15734,-422.960781,-422.952028,-422.951084,-422.994813,32.233,-1820.7104609011,-1832.104769323,-1842.773677341,-1692.5549253401
gdb_106415,CCC12CC(O1)C21CO1,2.93551,1.33321,1.15767,0.4935,75.98,-0.2447,0.081,0.3258,1147.4198,0.157487,-422.934936,-422.926492,-422.925548,-422.968079,32.274,-1804.4924907961,-1816.0806994991,-1826.749607517,-1675.779099734
gdb_45495,O=C1OC2CCC3C2N13,2.96176,1.85367,1.65941,5.2455,66.41,-0.2686,0.0099,0.2784,865.2492,0.127677,-437.916077,-437.909836,-437.908892,-437.946738,25.228,-1644.396747135,-1654.701072424,-1663.590992427,-1533.874214474
gdb_128275,Cc1cnc(nn1)NC,4.94442,1.06135,0.88353,2.1832,82.12,-0.2187,-0.0529,0.1657,1312.7611,0.136177,-414.215665,-414.206587,-414.205642,-414.250576,31.565,-1659.244865093,-1668.6568725841,-1678.139161083,-1544.291491383
gdb_31299,CNc1ccoc1C#C,2.22355,1.55615,0.9261,2.3351,85.59,-0.1843,-0.0069,0.1773,1221.601,0.123647,-400.737598,-400.728837,-400.727893,-400.771217,32.231,-1669.075421087,-1677.799051205,-1686.688971208,-1560.66508372
gdb_46796,O=C1CNC2CN(C2)C1,2.6746,1.69723,1.31459,2.1159,74.55,-0.2122,-0.0222,0.19,1007.6738,0.162062,-419.177833,-419.170306,-419.169361,-419.209918,29.945,-1796.0374345301,-1808.200441477,-1818.868721986,-1666.2999487801
gdb_31551,CNc1[nH]c(c(n1)N)O,3.40935,1.11136,0.86555,1.5364,73.12,-0.1675,0.0614,0.2288,1317.2972,0.137508,-451.348783,-451.339485,-451.33854,-451.383212,33.853,-1606.101755392,-1615.3750833941,-1624.857371893,-1490.589898672
gdb_7487,CC1(CCC1)CCO,3.91657,1.1057,1.04806,1.3516,77.98,-0.2613,0.0781,0.3394,1239.9263,0.199556,-350.193896,-350.184588,-350.183644,-350.227834,34.693,-2006.830885319,-2020.5425844781,-2032.99110802,-1861.257582445
gdb_36217,N#CCC1=CC2OC2C1,4.80142,0.95823,0.8782,2.3055,73.92,-0.2595,-0.0194,0.2401,1280.5352,0.12485,-400.75152,-400.743846,-400.742902,-400.78442,28.711,-1677.8116013851,-1687.2173337861,-1696.107253789,-1568.950085047
gdb_64183,CC1(O)COC1(C)C#N,2.18258,1.52863,1.35885,4.8644,72.0,-0.2767,0.0061,0.2829,1067.2176,0.144438,-439.082066,-439.072375,-439.071431,-439.11687,35.475,-1748.2137186221,-1758.1302433491,-1768.206155362,-1626.919993976
gdb_70040,CC12CC(=CC1O2)C#N,4.32906,1.07909,0.94884,4.2369,77.38,-0.2652,-0.0582,0.207,1216.8215,0.124145,-400.763414,-400.755516,-400.754572,-400.795779,29.926,-1685.2751934311,-1694.5403638161,-1703.430283819,-1576.0779597781
gdb_129415,c1nc(no1)NC(=N)N,5.06086,1.04683,0.86895,2.0033,67.31,-0.2265,-0.0294,0.1971,1232.0959,0.103177,-466.198699,-466.190967,-466.190023,-466.231554,28.567,-1363.661143206,-1371.250864561,-1378.954792554,-1266.909923059
gdb_124127,CC#Cc1cc(n[nH]1)N,6.98326,0.72525,0.66031,2.2326,88.27,-0.1998,-0.006,0.1938,1664.5856,0.125355,-396.934797,-396.925679,-396.924735,-396.970217,32.398,-1631.9444585391,-1640.4434404351,-1649.333360438,-1524.3040747151
gdb_68222,CC12CC(C1)C1CC1C2,2.9993,1.56162,1.33609,0.1519,88.06,-0.2505,0.0836,0.3341,1079.5061,0.208733,-351.149432,-351.141789,-351.140844,-351.180727,32.871,-2211.757126958,-2227.4034363641,-2240.443700893,-2055.654223064
gdb_40522,C1OC1C12COC1CN2,3.24439,1.36349,1.16669,2.2563,71.4,-0.2281,0.0513,0.2793,1087.3912,0.148158,-439.004128,-438.996372,-438.995428,-439.036818,29.465,-1699.3069221801,-1710.437676822,-1720.513588835,-1576.686643508
gdb_69181,OC12CC1C(=O)C21CC1,2.20718,1.86168,1.26817,2.4518,74.3,-0.2379,-0.0093,0.2286,1020.3788,0.134976,-421.797969,-421.789931,-421.788987,-421.830306,31.267,-1718.8870855071,-1728.952957376,-1738.435873384,-1603.038883963
gdb_75096,CC1=CCC(=N)NC1=O,3.0599,1.37328,0.95889,1.68,78.96,-0.2498,-0.046,0.2038,1191.7512,0.137294,-418.07939,-418.071012,-418.070068,-418.113347,31.019,-1734.606185957,-1744.458077257,-1753.940993265,-1619.414358827
gdb_30322,CN1CCc2c1occ2,2.94225,1.71617,1.12123,1.2399,79.98,-0.1708,0.0367,0.2075,1073.0168,0.150069,-401.963519,-401.955896,-401.954952,-401.995488,29.458,-1810.5002619621,-1821.7151028101,-1831.791014823,-1687.6835729731
gdb_11812,OC1C(=O)OC11CC1,3.60578,1.86336,1.40342,3.2386,58.2,-0.2632,-0.0035,0.2597,864.7367,0.105874,-419.673137,-419.66576,-419.664816,-419.704859,26.973,-1408.068700118,-1415.882442186,-1423.586997688,-1314.076637044
gdb_44004,O=C1CC23CC2(CN3)O1,3.60011,1.4701,1.39717,2.7005,67.23,-0.2245,0.0002,0.2247,953.1194,0.125711,-437.857018,-437.850207,-437.849263,-437.888135,27.533,-1607.3366931041,-1617.2833382631,-1626.173258266,-1497.100304547
gdb_5369,CN=c1ccocn1,5.36553,1.59702,1.24009,2.475,70.47,-0.2281,-0.0277,0.2004,929.6873,0.10849,-378.743227,-378.73629,-378.735346,-378.774697,25.103,-1427.851548852,-1435.94139488,-1443.645950382,-1333.597187016
gdb_13825,CC(=O)C1=CNCC1,4.40386,1.45872,1.12318,4.3721,74.93,-0.1996,-0.0225,0.1771,1044.1559,0.142902,-363.898487,-363.890498,-363.889554,-363.931095,29.007,-1673.540147622,-1683.636139923,-1693.11968344,-1560.2515552891
gdb_43485,N=C1OC(=O)C2CCC12,2.3036,1.96757,1.18371,2.8262,69.97,-0.2739,-0.0145,0.2594,1013.7113,0.126165,-437.931538,-437.924287,-437.923343,-437.964002,27.446,-1654.098663784,-1663.769204983,-1672.659124986,-1544.70752985
gdb_35881,C#CC1CCOC1C#N,2.2453,1.59487,1.11572,3.8883,73.75,-0.2747,0.0167,0.2914,1096.2755,0.124162,-400.726307,-400.71776,-400.716816,-400.760204,30.778,-1661.9902169681,-1670.8481340121,-1679.738054015,-1553.754327103
gdb_72976,CC12OCC1C2(O)C#N,2.71687,1.5214,1.22147,3.2578,70.54,-0.2543,0.0039,0.2582,1037.9874,0.122383,-437.848695,-437.840144,-437.8392,-437.88146,31.939,-1602.1139356971,-1610.968715196,-1619.858635199,-1492.911681972
gdb_44575,O=C1CN2C3CC3CC12,3.02345,1.59426,1.39856,2.1315,74.4,-0.2253,-0.0259,0.1993,977.7835,0.149347,-401.930668,-401.923566,-401.922622,-401.962481,28.415,-1789.885963803,-1801.4277368401,-1811.503648853,-1666.9713834101
gdb_24738,C#CC(=O)c1cnc[nH]1,3.7576,1.22711,0.92503,0.2949,76.19,-0.2511,-0.0763,0.1748,1155.4814,0.090334,-415.629182,-415.621652,-415.620708,-415.6617,27.366,-1452.7818539131,-1459.6116618691,-1466.722593857,-1363.4289648761
gdb_57940,CC(O)C(=O)NC(C)=N,3.27253,0.93856,0.77984,1.8892,76.43,-0.2615,-0.0217,0.2398,1478.2761,0.157791,-456.393389,-456.383278,-456.382334,-456.429213,36.265,-1794.6249117711,-1805.165807953,-1815.834715971,-1666.9776585001
gdb_55419,CC(=O)N1CCOC1=O,2.75089,1.55047,1.01363,2.591,66.31,-0.2703,-0.0147,0.2557,1116.3252,0.124781,-475.110291,-475.101884,-475.10094,-475.144014,29.569,-1629.5919272981,-1638.536440584,-1647.426360587,-1520.734803523
gdb_8792,CCC(=O)C(=O)C=O,3.59741,1.35038,1.10117,1.9917,59.47,-0.2469,-0.1131,0.1337,1073.1595,0.102728,-419.701754,-419.692719,-419.691774,-419.736714,29.508,-1426.0261251711,-1432.799457317,-1440.50338531,-1334.065936239
gdb_118133,COCC(C)C1CN1C,3.33642,0.78448,0.70901,1.3677,87.37,-0.2224,0.0847,0.307,1716.5328,0.215049,-405.505826,-405.494836,-405.493892,-405.542365,39.358,-2149.7749254831,-2164.2082599921,-2177.842148035,-1989.7130673081
gdb_90309,CC1CC2=CCC(=O)C12,2.46061,1.71124,1.21163,2.4188,81.92,-0.2354,-0.0158,0.2197,1071.2927,0.159367,-385.896305,-385.888255,-385.887311,-385.928917,31.346,-1916.92704338,-1928.7631181381,-1939.432026156,-1788.1364687111
gdb_99082,CCC(=O)CC(O)C=O,3.87006,0.75648,0.67683,3.0126,72.79,-0.255,-0.0354,0.2195,1672.4742,0.155175,-460.195579,-460.185169,-460.184225,-460.232458,36.066,-1831.3724663201,-1841.7263648201,-1852.395272838,-1704.74742521
gdb_103228,CC1(CO)C2C3CC3N12,3.6392,1.22605,1.12758,2.2858,78.29,-0.2226,0.0563,0.2789,1153.8014,0.17078,-403.044341,-403.035928,-403.034984,-403.07709,33.35,-1860.874174446,-1873.3703886721,-1884.632292695,-1725.175980705
gdb_106429,CCC12CC(C1)C2C#C,2.55738,1.29897,1.03172,0.7014,89.69,-0.2501,0.046,0.2961,1256.5814,0.181822,-349.881253,-349.87232,-349.871376,-349.914847,34.832,-2043.8150107611,-2056.8747280691,-2068.729628097,-1902.5257118301
gdb_8613,C#CC(C#C)(C#N)O,2.14735,2.13172,1.50442,4.7882,62.83,-0.2934,-0.035,0.2584,872.3975,0.067783,-360.171635,-360.163204,-360.16226,-360.204232,29.87,-1218.461835696,-1222.9491525551,-1228.874720042,-1145.27922608
gdb_34940,N#CC1C2NC3(CC3)C12,2.87555,1.50472,1.21878,5.3652,76.74,-0.2322,0.035,0.2671,1047.9407,0.136651,-380.814311,-380.806632,-380.805688,-380.84654,29.97,-1704.942580509,-1715.233728109,-1724.716644117,-1588.922441499
gdb_104398,CC1OCOC1(C)CO,2.44722,1.42422,1.18405,1.8852,73.45,-0.2521,0.0737,0.3258,1151.7626,0.181522,-461.36717,-461.357629,-461.356684,-461.401276,35.842,-1938.7047432251,-1951.381052534,-1963.235325053,-1796.968657886
gdb_37877,C1C2C3CC4CC3C2C14,2.8227,2.09749,2.04602,0.1029,83.27,-0.2599,0.0882,0.3481,852.8822,0.18856,-349.948063,-349.942422,-349.941478,-349.977514,26.565,-2085.738887051,-2100.8643639871,-2112.719264015,-1941.849818333
gdb_78763,CC1C2C3C2(C)CC13O,2.48614,1.55015,1.25557,1.132,82.37,-0.2322,0.074,0.3062,1119.3807,0.181037,-387.049601,-387.040594,-387.03965,-387.082539,35.365,-2012.7790431301,-2025.7916972631,-2037.646597291,-1870.8220746231
gdb_66076,CC1(COC1C=O)C#N,2.81219,1.20823,1.11015,1.2054,69.99,-0.268,-0.0544,0.2136,1135.7074,0.122059,-437.879323,-437.870364,-437.86942,-437.913681,31.377,-1621.3332813491,-1629.932037176,-1638.821957179,-1513.130649461
gdb_108556,CCC12OCC3OC1C23,3.35338,1.43802,1.26674,2.0152,74.27,-0.2136,0.0779,0.2915,1065.9078,0.159473,-422.981446,-422.973736,-422.972792,-423.013655,30.3,-1833.6779343861,-1845.726734695,-1856.3956427131,-1704.3784499181
gdb_24672,C1OC1C1=NC=NC=C1,4.65302,1.15579,0.98621,1.7582,73.68,-0.2556,-0.0448,0.2108,1149.6276,0.115131,-416.835239,-416.82828,-416.827336,-416.867195,25.89,-1581.741856012,-1590.707077095,-1599.004001093,-1478.665345145
gdb_65608,CC1(CC2CCC12)C#N,3.09579,1.26918,1.15585,4.1591,82.62,-0.2851,0.0362,0.3213,1153.9532,0.171702,-366.006938,-365.998449,-365.997505,-366.040204,32.718,-1974.0793080821,-1986.5284591331,-1997.790363156,-1838.9615601661
gdb_5611,Cn1ccnc1OC,3.40788,2.03593,1.29534,2.4227,67.33,-0.1974,0.048,0.2454,927.8295,0.13145,-379.953566,-379.945471,-379.944526,-379.986762,28.072,-1559.4985444891,-1568.6388405831,-1577.528760586,-1452.956301415
gdb_15410,COCC1CN1C=O,3.50359,1.29152,1.04338,3.8611,67.03,-0.2496,0.0045,0.2541,1140.8194,0.140639,-400.975871,-400.967213,-400.966269,-401.009862,29.685,-1585.423451315,-1595.0990125861,-1604.582556103,-1472.7466802571
gdb_105208,C[NH2+]C1(CC1O)C([O-])=O,2.19273,1.52139,1.08878,4.9102,68.23,-0.24,0.0171,0.2572,1141.244,0.146522,-476.228321,-476.218932,-476.217988,-476.262406,34.563,-1703.3141946541,-1713.41959959,-1723.4955116031,-1581.313267365
gdb_50662,O=CC1CCCC11CN1,2.17055,1.59843,1.05536,2.0881,79.81,-0.2429,-0.023,0.2199,1172.6918,0.17202,-403.146634,-403.138195,-403.13725,-403.180516,31.993,-1925.0639525831,-1937.543851575,-1948.805128089,-1790.0767265391
gdb_131498,OC1CC1N1C=NN=C1,3.75929,1.24782,1.05638,5.5417,68.9,-0.251,0.009,0.26,1111.9068,0.125466,-434.048495,-434.040694,-434.03975,-434.081532,28.751,-1566.615124058,-1575.939907798,-1584.829827801,-1457.223362615
gdb_26375,CC(C)N1C=COC1=N,2.68041,1.32626,1.10113,3.082,78.31,-0.1865,0.0313,0.2179,1186.122,0.159047,-419.236867,-419.227821,-419.226876,-419.27157,33.723,-1833.0818008361,-1844.2916216121,-1854.959902121,-1704.987133648
gdb_10442,C#CCC1(CN1)C#C,2.80777,1.74248,1.2668,1.8017,72.49,-0.2498,0.0314,0.2812,975.5617,0.116359,-325.423536,-325.415248,-325.414303,-325.456366,30.759,-1512.5225932401,-1520.6544823711,-1528.951406369,-1413.0002933491
gdb_61345,CC(NC(=O)C#C)C#C,3.12339,0.90302,0.77804,3.3399,80.23,-0.259,-0.03,0.2289,1459.1391,0.120556,-400.706542,-400.696492,-400.695547,-400.742466,35.676,-1649.587501583,-1657.5022726,-1666.391565094,-1542.623572461
gdb_128632,Cc1nc(n(n1)C)OC,2.46001,1.46196,0.93309,2.2299,75.86,-0.224,0.0346,0.2586,1262.2017,0.147564,-435.301516,-435.291886,-435.290941,-435.336735,32.854,-1725.045458833,-1734.9996341,-1745.074918604,-1603.651960256
gdb_107582,CCC12NC1CNC2=O,2.65915,1.56919,1.13122,3.8809,75.75,-0.2296,0.0264,0.256,1117.433,0.160986,-419.232347,-419.22388,-419.222936,-419.265323,32.223,-1830.245460156,-1841.8186086431,-1852.487516661,-1701.0670849251
gdb_56573,CC(C#C)C(O)C1CN1,3.51542,1.01831,0.90896,2.1465,80.94,-0.2408,0.0405,0.2813,1335.0483,0.169405,-403.085628,-403.075791,-403.074847,-403.120154,36.775,-1886.7821385291,-1898.384779939,-1909.646683962,-1752.1990282811
gdb_86949,CC1OC(CC=O)C1O,3.23065,0.92101,0.81218,3.2152,72.99,-0.2481,-0.0243,0.2238,1437.0329,0.156312,-460.151506,-460.141621,-460.140677,-460.188048,34.6,-1803.7162621631,-1814.399602888,-1825.068510906,-1676.8797505201
gdb_108175,OCC12NC=NC1C2O,2.66013,1.44403,1.25128,2.6498,68.1,-0.2207,0.0167,0.2374,1049.7849,0.136723,-455.119896,-455.111655,-455.110711,-455.152718,31.445,-1623.348212748,-1633.285445272,-1642.76836128,-1507.188139231
gdb_22906,ON=C1C(O)CNC1=O,2.33475,1.59954,1.05224,2.9203,66.97,-0.2394,-0.0494,0.19,1096.2731,0.112932,-491.067254,-491.058853,-491.057909,-491.100741,30.745,-1453.981651121,-1462.040749208,-1470.337673206,-1351.353809189
gdb_116622,CCN=C1OCC2CN12,4.38891,0.98716,0.87583,3.5249,80.16,-0.2434,0.0304,0.2737,1382.3103,0.15991,-419.195106,-419.186587,-419.185643,-419.229328,31.313,-1806.8763974871,-1818.416915506,-1829.085823524,-1678.47989847
gdb_16824,CC1OC(=O)C2CC12,3.49252,2.06007,1.49308,4.5476,64.35,-0.2607,0.0117,0.2724,853.5229,0.131645,-383.781156,-383.774272,-383.773328,-383.812122,26.466,-1612.1848276381,-1622.08566464,-1630.976212152,-1504.60342966
gdb_86770,CN1CC(CC#C)C1=O,3.69937,0.99275,0.82692,3.8365,80.23,-0.2427,0.0326,0.2753,1390.4609,0.145922,-401.936749,-401.927131,-401.926187,-401.971936,33.852,-1793.7018460321,-1803.664806425,-1813.740718438,-1672.9044810051
gdb_56385,OC(C#N)(C#N)C1CO1,2.06682,1.53649,1.2785,4.8103,62.7,-0.3052,-0.0446,0.2606,1031.1319,0.086303,-452.711323,-452.702299,-452.701355,-452.745571,30.852,-1367.650217919,-1373.54189992,-1380.652831908,-1279.12689578
gdb_35676,N#CC1CCC(N1)C#N,4.07181,1.00479,0.94293,1.9794,72.91,-0.2729,0.0024,0.2753,1230.0601,0.126558,-396.955959,-396.947707,-396.946763,-396.990249,29.686,-1645.223803997,-1654.266208687,-1663.15612869,-1536.874335003
gdb_53354,CC#CC1CC(=O)CN1,2.91184,0.94557,0.87421,3.1173,80.24,-0.2344,-0.0171,0.2173,1420.3917,0.147129,-401.943914,-401.934656,-401.933712,-401.979777,32.823,-1798.1979480171,-1808.3868116501,-1818.462723663,-1677.8247790741
gdb_39970,C1OC11CC2=CCCC12,3.58695,1.32474,1.10557,1.72,81.98,-0.2314,0.0126,0.244,1129.011,0.16025,-385.850768,-385.843298,-385.842354,-385.882643,29.912,-1888.3521660471,-1900.5521960251,-1911.221104043,-1759.099117245
gdb_127686,CN1N=NC(=N)C(C)=N1,3.05238,1.50496,1.02075,3.2518,80.44,-0.2328,-0.0596,0.1732,1134.0212,0.124071,-430.206734,-430.198243,-430.197299,-430.240297,30.543,-1505.03641087,-1513.927585891,-1522.817505894,-1395.614528995
gdb_38537,C1C2NC22COCC=C12,3.22436,1.65278,1.22343,2.2816,79.36,-0.2303,0.0171,0.2474,1018.2044,0.15014,-401.89721,-401.890194,-401.88925,-401.928393,28.449,-1768.890767681,-1780.4865064921,-1790.562418505,-1645.5808566181
gdb_48039,C1CN1CCC#CC=O,8.69145,0.46849,0.46083,4.2361,85.91,-0.2484,-0.0585,0.1899,2287.997,0.145536,-401.891905,-401.882115,-401.881171,-401.928984,33.158,-1765.5618324361,-1775.416861281,-1785.492773294,-1645.9517144371
gdb_23808,c1c(c(cnn1)F)O,3.47253,2.27787,1.37555,3.903,55.07,-0.2409,-0.0407,0.2001,782.2923,0.072784,-438.694859,-438.688856,-438.687911,-438.724997,22.603,-1164.607130789,-1170.616784482,-1176.54172446,-1089.404569702
gdb_82236,CC1C2CC2C2OCC12,2.34797,1.90988,1.36708,1.9183,79.93,-0.2418,0.0719,0.3137,1026.335,0.18489,-387.069981,-387.06231,-387.061366,-387.101942,31.034,-2025.56767655,-2039.4186827071,-2051.273582735,-1882.9976317501
gdb_20213,C1OC2OCC3C1C23,3.35678,2.80592,2.16248,2.7643,61.86,-0.2506,0.0766,0.3271,690.3172,0.134083,-383.736389,-383.730715,-383.729771,-383.766149,22.889,-1584.093132235,-1594.753255127,-1603.643802639,-1475.754958403
gdb_52163,O=CCOC1C2COC12,4.43522,0.82282,0.79264,3.2906,69.11,-0.244,-0.0305,0.2135,1439.4741,0.133322,-458.896971,-458.888315,-458.887371,-458.932119,30.239,-1644.3358787621,-1654.01332256,-1663.496238568,-1529.995581345
gdb_11058,CC12CC(CO1)CO2,3.36589,2.35045,1.97472,2.209,66.46,-0.2429,0.0875,0.3304,775.3932,0.155726,-384.959049,-384.952385,-384.951441,-384.989418,26.966,-1723.4716662611,-1735.2876607311,-1745.364200253,-1602.1446836381
gdb_86454,CC1CC(O)CC(=O)O1,1.89779,1.60818,0.91379,3.4064,72.44,-0.2578,0.0112,0.269,1263.2073,0.158903,-460.213097,-460.204175,-460.203231,-460.246842,33.455,-1842.3651689821,-1853.6528008741,-1864.3217088921,-1713.7735146661
gdb_106311,CC1C2C(C)OC12CO,2.79714,1.21968,1.01496,1.1775,78.95,-0.2319,0.0684,0.3003,1268.4739,0.180869,-424.184443,-424.174787,-424.173843,-424.218696,36.188,-1960.7177589451,-1973.322532228,-1985.177432256,-1819.3299411011
gdb_116832,CCCC#CC#CCC,10.84208,0.37466,0.36623,0.1306,110.27,-0.2237,0.0012,0.2249,3045.0837,0.180382,-349.928492,-349.917295,-349.916351,-349.966631,38.49,-2073.457908412,-2085.0969453441,-2096.951845372,-1935.0206378861
gdb_2175,CC1CCOC1C,3.43052,2.75893,1.8779,1.3727,66.68,-0.242,0.0788,0.3208,765.9276,0.172358,-310.935212,-310.927583,-310.926639,-310.967122,28.162,-1748.695018025,-1760.7940190541,-1771.46418209,-1624.3472070761
gdb_72862,OC12CCC1C(C2)C#C,3.10632,1.20048,1.02937,0.4496,81.84,-0.2437,0.0435,0.2872,1210.1791,0.158148,-385.830755,-385.822174,-385.82123,-385.864036,33.715,-1875.7938284301,-1887.296695909,-1897.965603927,-1747.423057282
gdb_76450,OC1C(O)C1(O)CC=O,3.18479,0.97985,0.92366,2.1559,64.78,-0.2457,-0.0272,0.2185,1293.3755,0.132798,-496.075017,-496.065667,-496.064723,-496.109963,34.063,-1619.3854934131,-1628.626818456,-1638.109734464,-1504.6624155061
gdb_97178,CN=C1CC(=O)OCO1,3.49012,1.17423,0.94638,3.5381,68.64,-0.2656,-0.01,0.2556,1216.566,0.124192,-475.064536,-475.056178,-475.055234,-475.098529,29.681,-1600.880253003,-1609.85551423,-1618.745434233,-1492.192556658
gdb_26006,CC(=O)Nc1cocn1,5.10865,0.99568,0.83769,2.1878,69.3,-0.2225,-0.0043,0.2182,1304.6326,0.113227,-454.013195,-454.004977,-454.004033,-454.047519,29.0,-1556.734994853,-1564.9095545961,-1573.206478594,-1454.888401626
gdb_42465,C1CC1CNC(=N)C#N,4.29289,0.72278,0.63893,3.5046,81.08,-0.2496,-0.0386,0.211,1705.552,0.147883,-398.129725,-398.120287,-398.119342,-398.165378,33.554,-1753.920912977,-1763.9961974811,-1774.071481985,-1633.055776978
gdb_20201,C1CC2=CCC3C1C23,3.65428,2.53685,1.98118,0.5592,76.62,-0.2204,-0.0001,0.2203,750.2823,0.157357,-310.633429,-310.627565,-310.626621,-310.662917,25.053,-1792.493891207,-1804.8131478951,-1814.889687417,-1671.126120499
gdb_119270,COCC1(CCO)CN1,4.02475,0.72485,0.65545,3.0265,79.39,-0.2391,0.0769,0.3161,1753.8141,0.192918,-441.438141,-441.427518,-441.426574,-441.474539,37.648,-1970.968745969,-1983.8546432841,-1996.302539317,-1823.933347125
gdb_53662,CC#CCCC1(CC1)O,4.76012,0.58384,0.56147,1.2968,88.5,-0.2406,0.0574,0.2979,2041.4621,0.179607,-387.054659,-387.043873,-387.042929,-387.092262,38.23,-2015.9529836521,-2027.8492992741,-2039.704199302,-1876.9233446301
gdb_43195,O=C1C2COC2C11CC1,2.58099,1.73121,1.24337,1.85,73.73,-0.2433,-0.0283,0.215,1020.4067,0.135938,-421.792373,-421.784745,-421.783801,-421.824805,28.9,-1715.3755451431,-1725.6986957021,-1735.18161171,-1599.586956954
gdb_80499,CC1CC2N(C)C12C#C,2.14552,1.4751,1.24801,1.5098,87.53,-0.2368,0.0316,0.2684,1154.5285,0.16891,-365.932101,-365.922784,-365.921839,-365.965572,35.725,-1927.118417049,-1939.047990648,-1950.309267162,-1792.1293084781
gdb_4139,ON=C1C2CC1C2O,3.34527,1.82238,1.45502,1.1243,65.15,-0.2463,0.0225,0.2688,875.438,0.11863,-399.69203,-399.684932,-399.683988,-399.723226,27.515,-1407.65328916,-1416.530658983,-1424.82821049,-1306.593592219
gdb_12717,CC12OCC1NC2=N,2.97581,2.30361,1.76376,3.6887,66.8,-0.2331,0.0215,0.2546,805.7572,0.130819,-379.89095,-379.883679,-379.882734,-379.922129,27.714,-1520.206440945,-1529.863804455,-1538.753724458,-1412.398512218
gdb_5854,CCC(O)C(C)(C)O,2.91584,1.3724,1.21456,0.182,74.05,-0.2462,0.0661,0.3123,1147.5883,0.196555,-387.35057,-387.340011,-387.339067,-387.385108,39.206,-1968.4693776221,-1981.395435513,-1993.843959055,-1823.016556476
gdb_65718,CC1(CC2NC12)OC=O,3.74614,1.07356,0.99065,3.5891,72.84,-0.2472,0.0052,0.2524,1224.2258,0.146372,-439.05932,-439.050835,-439.049891,-439.092396,32.01,-1733.9403989081,-1744.6136994891,-1754.6896115021,-1611.56233871
gdb_9260,CC(CO)CCC#N,5.83654,0.77391,0.71458,3.982,72.58,-0.2768,0.0371,0.3139,1530.5518,0.163933,-365.080938,-365.071178,-365.070234,-365.116145,33.881,-1787.6871722671,-1798.448951617,-1809.118487144,-1662.658514053
gdb_13778,CC(C)C1OC1C=O,3.05585,1.47705,1.30281,2.9943,69.25,-0.2594,-0.043,0.2164,1036.9494,0.150788,-384.932415,-384.923443,-384.922499,-384.966242,31.749,-1706.758591555,-1717.1262952531,-1727.202834775,-1587.6015350541
gdb_18834,CC1OC2C3CC1C23,3.9814,2.16539,1.84169,1.469,69.96,-0.224,0.0894,0.3135,790.7244,0.155734,-347.777651,-347.771231,-347.770287,-347.807802,26.391,-1746.318641442,-1758.288375617,-1768.364915139,-1625.110885529
gdb_101922,CCC(N1CC1)C(N)=O,1.86579,1.47819,1.05954,3.01,79.72,-0.2191,0.0232,0.2424,1261.2761,0.181322,-420.410451,-420.400062,-420.399118,-420.446466,37.235,-1941.6647031781,-1953.8088848551,-1965.663784883,-1801.022366026
gdb_5864,CC(C)(C#CC=O)O,4.38387,0.8975,0.88911,3.9935,72.9,-0.2658,-0.0602,0.2055,1342.591,0.126177,-383.718167,-383.708531,-383.707587,-383.753067,33.224,-1572.6586632371,-1580.832595471,-1589.723142983,-1467.545885665
gdb_23193,ON=C1CN2CC12C#N,2.63685,1.38483,0.99835,4.3723,72.36,-0.2571,-0.0235,0.2337,1133.0853,0.100441,-432.779441,-432.771581,-432.770637,-432.812024,29.133,-1398.123937486,-1405.6345927071,-1413.3385207,-1301.818248729
gdb_72982,NC12CNC1C2(N)C#N,2.64287,1.54667,1.21083,3.4799,73.6,-0.2232,0.0165,0.2397,1048.7816,0.137013,-414.12968,-414.120836,-414.119892,-414.162795,33.2,-1605.288503728,-1614.847348325,-1624.330264333,-1489.208123854
gdb_46876,N=C1OCC2CC2C=C1,3.02266,1.54314,1.20012,3.6542,81.94,-0.2331,-0.031,0.2021,1054.0032,0.15044,-401.950402,-401.943018,-401.942074,-401.982276,29.398,-1802.269226409,-1813.634041908,-1823.709953921,-1679.392924065
gdb_30860,CNc1c(nc([nH]1)O)O,2.92011,1.23913,0.91817,0.674,68.15,-0.1806,0.0577,0.2382,1236.4979,0.124958,-471.233022,-471.224013,-471.223069,-471.267067,32.939,-1545.731624538,-1554.297749897,-1563.1876699,-1436.716368495
gdb_22712,ON=C1CC2(CC12)C#N,4.25923,0.97978,0.88318,3.5027,76.9,-0.2545,-0.0188,0.2356,1268.8724,0.112317,-416.750013,-416.742039,-416.741095,-416.782705,29.994,-1528.2617739781,-1536.590073426,-1544.8869974239,-1425.647109735
gdb_41633,C1OC2C1CC1OCC21,2.7179,1.88563,1.54005,2.2684,72.97,-0.2462,0.0626,0.3087,931.3476,0.162388,-422.997501,-422.990649,-422.989704,-423.028896,27.509,-1843.7525913811,-1856.3397944121,-1867.008074921,-1713.942314587
gdb_15084,CCC(CO)N1CC1,2.48084,1.73277,1.09289,1.2036,74.93,-0.2351,0.0817,0.3168,1130.0317,0.187823,-366.227117,-366.217778,-366.216834,-366.261232,34.221,-1879.0731904641,-1891.8762565911,-1903.731784128,-1739.9883306501
gdb_104848,CCC1(CC)COC1C,1.84781,1.32273,1.13879,1.8273,88.01,-0.2387,0.0709,0.3096,1326.526,0.227328,-389.486028,-389.475296,-389.474352,-389.521753,39.83,-2285.955673645,-2301.4400857291,-2315.666969777,-2119.0056491771
gdb_87352,CC1CC1(OC=N)C=O,2.0893,1.3182,0.93366,2.0781,76.3,-0.2567,-0.0402,0.2166,1288.4446,0.144557,-439.08009,-439.070453,-439.069509,-439.115095,34.086,-1746.9737608381,-1756.924171051,-1767.000083064,-1625.806165501
gdb_31366,CNc1[nH]cnc(=O)n1,3.05467,1.37972,0.95697,9.2624,71.0,-0.2346,-0.0226,0.212,1163.3948,0.114362,-450.186262,-450.177872,-450.176928,-450.219979,29.665,-1504.460985117,-1512.526985803,-1520.823909801,-1401.873303761
gdb_106276,CCC12CC(C)(C1)C2C,2.6045,1.22357,0.99582,0.1295,93.95,-0.2742,0.0894,0.3635,1364.7506,0.227885,-352.32849,-352.318384,-352.31744,-352.363023,38.942,-2323.775013566,-2339.6528737931,-2353.879757841,-2156.3330220421
gdb_121665,OCCNC(=O)C1CN1,4.1346,0.73607,0.67282,3.5638,75.2,-0.2485,0.0199,0.2685,1677.0602,0.159924,-456.344371,-456.334803,-456.333858,-456.380222,34.005,-1763.8656756091,-1774.7473091781,-1785.4155896871,-1636.235365081
gdb_91871,CC1CC2CC2C(=O)O1,2.37634,1.66878,1.07565,4.4919,75.65,-0.2542,0.0092,0.2634,1138.954,0.160306,-423.065078,-423.056947,-423.056002,-423.097943,31.32,-1886.1577670741,-1897.9423860941,-1908.610666603,-1757.2699285101
gdb_22925,ON=C1CC2OCC12O,2.97522,1.31994,1.07298,2.0567,69.17,-0.2452,-0.0122,0.233,1114.3445,0.122669,-474.935461,-474.927186,-474.926242,-474.968424,31.138,-1519.884528828,-1528.911873302,-1537.801793305,-1410.5504982131
gdb_109223,COC1=NCC2(CC2)N1,4.68412,1.01814,0.91462,1.4928,77.68,-0.2086,0.0616,0.2701,1321.7985,0.160178,-419.205723,-419.197131,-419.196187,-419.239148,32.254,-1813.53866054,-1825.0333704021,-1835.70227842,-1684.6420368501
gdb_35056,C#CC1C2COCCN12,2.4342,1.58184,1.49862,0.536,77.65,-0.2235,0.0308,0.2543,1000.6735,0.148432,-401.878806,-401.870914,-401.86997,-401.911118,30.74,-1757.3420920451,-1768.3881329721,-1778.464044985,-1634.740638643
gdb_12274,OCC1CC(O)C1=O,4.11313,1.41889,1.1461,2.0023,61.27,-0.2558,-0.0386,0.2172,1015.7032,0.129219,-420.871899,-420.863555,-420.862611,-420.905036,29.773,-1532.451024062,-1541.435070415,-1550.325617927,-1425.9759244511
gdb_108402,OCC12NCC1C2C#N,2.41726,1.36711,1.10498,4.8952,73.3,-0.2367,0.0283,0.265,1140.5437,0.136318,-417.962145,-417.953591,-417.952647,-417.995728,31.534,-1661.0338932521,-1670.7753429681,-1680.258258976,-1545.607377756
gdb_34834,C#CC1C2CN1C2C#C,3.60511,1.19004,0.99711,1.7175,83.71,-0.2375,0.0101,0.2477,1176.4264,0.122948,-363.45411,-363.446197,-363.445253,-363.486355,31.07,-1627.8600024581,-1637.116387717,-1646.00630772,-1518.8434913971
gdb_132533,Cc1cnc(c(n1)F)N,3.13691,1.40694,0.97779,1.4618,74.24,-0.2188,-0.036,0.1828,1141.3056,0.113012,-458.16108,-458.153108,-458.152164,-458.193586,30.013,-1540.7033949211,-1549.032321878,-1557.3292458761,-1437.751130836
gdb_97931,CC1CN1CC#CCO,2.80555,0.84849,0.74672,1.0186,83.93,-0.2263,0.0297,0.256,1588.179,0.168956,-403.075464,-403.065095,-403.064151,-403.112359,36.517,-1880.404137053,-1891.672943675,-1902.934847698,-1747.3075956261
gdb_68859,CC12CC3NC3C1(C)O2,2.42093,1.81652,1.35032,1.2771,77.92,-0.2417,0.0798,0.3214,1036.1033,0.170864,-403.13171,-403.123336,-403.122392,-403.164029,33.16,-1915.699008267,-1928.2196953441,-1939.481599367,-1779.7309856561
gdb_19813,O=C1NC2C3NC3C12,4.25071,2.11548,1.88316,4.8371,60.57,-0.2299,0.0264,0.2564,724.2614,0.109183,-378.674239,-378.668331,-378.667387,-378.704083,23.661,-1384.56095796,-1393.2965107491,-1401.001066251,-1289.28626649
gdb_63604,CC1(O)CC1C#CC=O,4.47196,0.6649,0.63834,5.3682,84.9,-0.2598,-0.0566,0.2032,1730.8801,0.13231,-421.792559,-421.782676,-421.781732,-421.828196,34.811,-1715.4922618171,-1724.4003795811,-1733.883295589,-1601.714839973
gdb_61731,OC(CC=O)C#CC#C,4.68736,0.58954,0.53466,2.9712,85.51,-0.2499,-0.0416,0.2083,1924.2985,0.108134,-420.569835,-420.559853,-420.558909,-420.605959,34.469,-1576.0735672151,-1583.1424561,-1591.4393800981,-1475.972704026
gdb_80592,NC(=O)C1CC2C(O)C12,2.95502,1.41799,1.14198,5.0496,71.91,-0.2332,0.0104,0.2436,1092.7571,0.148554,-439.088285,-439.079974,-439.07903,-439.121588,31.983,-1752.116197093,-1762.8986842401,-1772.974596253,-1629.880581438
gdb_33931,N#CC12CN1C=NCC2,3.49469,1.36886,1.16849,3.5993,73.89,-0.2582,-0.0239,0.2343,1046.95,0.126389,-396.918567,-396.911162,-396.910218,-396.950383,28.376,-1621.759987469,-1631.333892282,-1640.223812285,-1511.858061209
gdb_72230,CC12CCC3CC1(O)C23,2.46591,1.8847,1.32418,1.3265,81.57,-0.2291,0.0757,0.3048,1036.392,0.183649,-387.078747,-387.070675,-387.069731,-387.110543,33.17,-2031.0684204441,-2044.6677954921,-2056.52269552,-1888.3948366591
gdb_73657,OC12CCCC1NC2=O,2.475,1.61594,1.40181,2.8843,71.38,-0.2478,0.0242,0.272,1008.0775,0.148713,-439.123885,-439.115648,-439.114704,-439.156656,31.393,-1774.455517493,-1785.2844403061,-1795.360352319,-1651.8860670501
gdb_118906,COCC1(O)CC=CC1,3.04339,1.05293,0.98402,2.0696,80.02,-0.236,0.0287,0.2647,1330.6333,0.181746,-424.227559,-424.21816,-424.217216,-424.262151,35.143,-1987.773436989,-2000.5394800851,-2012.394380113,-1846.5983446961
gdb_87559,CC1C2OC2C11CN1C,2.7072,1.43454,1.20397,1.9015,79.17,-0.2292,0.0795,0.3087,1124.6106,0.169483,-403.073768,-403.065119,-403.064175,-403.10665,33.425,-1879.339881789,-1891.688003891,-1902.949907914,-1743.725146745
gdb_5841,CCC(=O)C(C)(C)C,3.07452,1.374,1.22153,2.4765,78.14,-0.2358,-0.0063,0.2295,1153.8687,0.196652,-350.241733,-350.231326,-350.230382,-350.276906,37.825,-2036.849033352,-2049.8711001201,-2062.319623662,-1892.050704093
gdb_60625,CC1OC1C([NH3+])C([O-])=O,3.04287,1.07699,0.85691,6.2257,68.19,-0.2573,0.0091,0.2664,1334.0343,0.146503,-476.230338,-476.22093,-476.219986,-476.265358,33.976,-1704.5798803071,-1714.6733625721,-1724.749274585,-1583.1656739331
gdb_56915,CC1(C)OC1C(N)C#N,2.57914,1.2441,0.94021,4.6716,76.18,-0.2636,0.0207,0.2844,1284.3233,0.157156,-419.195196,-419.185066,-419.184121,-419.230751,36.473,-1806.9328732971,-1817.462474317,-1828.130754826,-1679.372843777
gdb_30453,CN=C1OC(O)=NC=N1,3.99763,1.22499,0.94312,2.5536,70.78,-0.244,-0.058,0.186,1174.4361,0.101819,-470.046089,-470.0383,-470.037356,-470.078996,27.833,-1428.772104555,-1436.326685406,-1444.030613399,-1332.4137050421
gdb_17794,C1CC(C1)C1CCO1,4.66177,1.33786,1.29648,1.585,74.71,-0.2414,0.0866,0.328,1046.1667,0.178382,-348.976191,-348.968442,-348.967498,-349.008882,28.898,-1870.561658388,-1883.47453859,-1894.737070122,-1737.5768135631
gdb_116862,CCCC#CC(C)(C)C,3.66206,0.56665,0.55618,0.2214,99.84,-0.2389,0.0645,0.3034,2225.1095,0.225654,-352.352493,-352.340531,-352.339587,-352.390601,43.098,-2338.837112093,-2353.5503156161,-2367.777199664,-2173.6384652441
gdb_126216,CCc1cn[nH]c1CO,2.20432,1.34322,0.89481,3.7165,78.39,-0.2228,0.0261,0.2489,1319.4213,0.160269,-419.228809,-419.219439,-419.218495,-419.264229,33.462,-1828.0253333141,-1839.0318411741,-1849.7007491921,-1700.3805900791
gdb_71006,OC12CC3(CCC13)OC2,3.07565,1.5896,1.4727,0.9977,76.11,-0.2258,0.0605,0.2862,974.8059,0.159855,-422.933622,-422.926352,-422.925408,-422.964616,30.734,-1803.6679439701,-1815.9928482391,-1826.661756257,-1673.6060360671
gdb_76239,CC1C(C#C)C(=O)N1C,2.38532,1.44176,1.0021,3.8143,80.61,-0.2416,0.0275,0.2692,1207.4062,0.145322,-401.942861,-401.933136,-401.932192,-401.97758,34.745,-1797.5371810401,-1807.4329979701,-1817.508909983,-1676.4461418011
gdb_113817,CCC1CC1N1CC1C,3.76163,0.84266,0.7547,1.2281,91.77,-0.2212,0.0887,0.3099,1641.5428,0.216173,-368.374408,-368.364194,-368.36325,-368.410212,38.061,-2203.9848004841,-2218.9057094861,-2232.539597529,-2043.7177468661
gdb_34072,N#CC12CC3C(C1)C3N2,3.87928,1.41415,1.40835,4.5341,74.87,-0.2414,0.026,0.2673,962.9377,0.14007,-380.881448,-380.87493,-380.873985,-380.912144,27.132,-1747.071652242,-1758.0913377911,-1767.57362629,-1630.089541935
gdb_50745,O=CC1OCCOC1=O,2.3632,1.62448,1.09019,3.6196,62.89,-0.2635,-0.0389,0.2246,1071.7517,0.111859,-494.926437,-494.9185,-494.917555,-494.959811,28.318,-1526.4928261071,-1534.843715879,-1543.140012368,-1424.154265824
gdb_43348,O=C1C=CC2CCC1O2,2.83642,1.7832,1.44022,3.6386,73.04,-0.2303,-0.055,0.1753,938.0198,0.138972,-421.862618,-421.855788,-421.854844,-421.893884,27.267,-1759.4549148481,-1770.2788175891,-1779.761733597,-1642.934651165
gdb_113475,OCC1CC11CC2OC12,3.97082,0.95623,0.93036,1.6545,76.13,-0.25,0.075,0.325,1317.3089,0.15813,-422.956776,-422.948214,-422.94727,-422.990319,32.42,-1818.1972873561,-1829.711449997,-1840.380358015,-1689.7348998941
gdb_27017,CC1=C(OC(=N)O1)C#N,2.90954,1.37909,0.9411,2.2705,70.62,-0.2447,-0.0533,0.1914,1149.3237,0.088872,-452.782721,-452.774867,-452.773923,-452.815393,28.228,-1412.453105501,-1419.078973032,-1426.18990502,-1322.940829178
gdb_119564,CC1CN2CC12CCO,3.22565,0.92517,0.83025,2.0011,81.81,-0.2308,0.0773,0.3081,1482.9054,0.193723,-404.301049,-404.291379,-404.290435,-404.335843,36.085,-2021.618134904,-2035.1026758051,-2047.550571838,-1873.832235296
gdb_3609,C1C2CC3OC1C23,4.12041,4.09885,2.93987,1.7578,59.35,-0.2354,0.0773,0.3127,542.4212,0.127448,-308.465534,-308.460588,-308.459644,-308.493864,20.549,-1454.653085751,-1464.881482451,-1473.179661467,-1354.800716126
gdb_90145,OC1CC23NC12CC=C3,3.50038,1.49863,1.32386,2.6911,75.77,-0.2194,-0.0004,0.219,999.146,0.149706,-401.89748,-401.890333,-401.889389,-401.92867,29.539,-1769.060195111,-1780.5737302431,-1790.649642256,-1645.7546766111
gdb_124901,CC1(CO1)C1=NOC=C1,3.70886,1.27308,1.03109,1.8733,70.48,-0.2671,-0.0155,0.2516,1130.9711,0.123823,-437.86172,-437.853908,-437.852963,-437.894532,29.115,-1610.287240422,-1619.605749072,-1628.495041566,-1501.11447962
gdb_27934,Cc1nc(c(o1)N)C=O,2.53945,1.38599,0.90227,6.1859,74.53,-0.2184,-0.0288,0.1896,1226.8882,0.111927,-453.999131,-453.990545,-453.989601,-454.032416,30.91,-1547.909708277,-1555.853344708,-1564.150268706,-1445.411133199
gdb_42821,O=C1C2CC3(CN3)C1O2,3.1323,1.49973,1.33233,3.5099,68.6,-0.2431,-0.0188,0.2243,984.843,0.125238,-437.83583,-437.828805,-437.827861,-437.867356,27.667,-1594.0410324121,-1603.853390645,-1612.743310648,-1484.0612950361
gdb_85278,CC1CC(=O)C2OC12C,2.54342,1.52617,1.13217,3.2709,75.34,-0.2384,-0.0264,0.212,1126.8845,0.158028,-423.051001,-423.04232,-423.041376,-423.084085,33.114,-1877.3243228811,-1888.7638119511,-1899.4327199691,-1748.573908788
gdb_25044,N=C1OC=C(C=C1)C#N,5.57918,1.04198,0.878,1.7665,78.4,-0.2414,-0.0774,0.1639,1205.4241,0.091048,-415.654017,-415.646864,-415.64592,-415.685921,26.693,-1468.3660399281,-1475.432418777,-1482.543350765,-1378.627860365
gdb_119183,CC1CC1(CCO)C#C,1.88701,1.18186,0.83883,0.9765,86.07,-0.2379,0.0537,0.2916,1455.3455,0.17956,-387.042467,-387.031864,-387.03092,-387.078181,38.795,-2008.3023939241,-2020.3135436931,-2032.168443721,-1868.087390401
gdb_19004,O=C1NC2C3NC2C13,5.47716,1.92986,1.70048,2.18,60.92,-0.2314,0.0046,0.236,745.3909,0.110226,-378.678758,-378.673195,-378.672251,-378.708221,22.68,-1387.396671131,-1396.3487145251,-1404.053270027,-1291.882898732
gdb_61135,OC(CC#N)C#CC#C,6.25137,0.59789,0.55708,4.8302,85.4,-0.2669,-0.0425,0.2244,1839.0939,0.097972,-399.499227,-399.489635,-399.48869,-399.534438,33.498,-1519.838093162,-1526.263157813,-1533.966458297,-1425.7977118951
gdb_28452,Cc1cc(c(nc1)C)O,3.09167,1.33166,0.94168,1.092,83.95,-0.2225,-0.0143,0.2082,1243.4154,0.147641,-402.025356,-402.016513,-402.015569,-402.058954,32.874,-1849.303535995,-1859.752815863,-1869.828727876,-1727.5090591671
gdb_3072,CCOCC1CN1,9.21543,1.09714,1.04303,2.4705,65.76,-0.2439,0.0789,0.3228,1156.9204,0.159407,-326.939536,-326.931354,-326.93041,-326.972738,28.378,-1602.804195597,-1613.667003896,-1623.744170927,-1485.644500243
gdb_4858,COc1cnc(o1)N,5.09612,1.47824,1.20316,2.1879,61.0,-0.1969,0.0336,0.2305,967.648,0.107837,-415.878028,-415.870444,-415.869499,-415.910286,27.079,-1375.764536798,-1383.4477569941,-1391.1516849871,-1281.748628382
gdb_5132,Cn1ccn(c1=O)C,3.65219,2.06609,1.34201,3.2929,67.79,-0.187,0.0368,0.2238,901.7142,0.131201,-379.981176,-379.973079,-379.972134,-380.013737,28.661,-1576.824067979,-1585.963109055,-1594.853029058,-1469.88335669
gdb_87194,CC1OC1(C)CC(N)=O,3.58744,0.96243,0.88514,3.4947,75.97,-0.2382,0.0308,0.269,1383.1367,0.168581,-440.317062,-440.306855,-440.305911,-440.352683,37.172,-1895.3332036721,-1906.7030392431,-1917.964943266,-1761.1811921071
gdb_67437,CC12C3CC1CC=C2C3,2.25081,1.93648,1.78098,0.6416,87.91,-0.2129,0.0032,0.2161,961.8383,0.184222,-349.9144,-349.906942,-349.905998,-349.945572,31.297,-2064.615051584,-2078.6003446671,-2090.455244695,-1921.8059258551
gdb_52738,CC#CC(C=O)C(C)O,2.61561,0.92683,0.81735,2.7827,81.8,-0.2468,-0.0387,0.208,1517.0064,0.1553,-423.013014,-423.002159,-423.001215,-423.051021,37.293,-1853.4871384981,-1863.5624230021,-1874.23133102,-1727.8259512121
gdb_73826,CC1=C(C)C2OC1C2=O,2.319,1.5356,1.32633,2.8738,75.85,-0.241,0.0023,0.2433,1066.6044,0.134258,-421.812547,-421.804051,-421.803106,-421.845729,31.273,-1728.0349117091,-1737.8133844561,-1747.2956729551,-1612.7169552701
gdb_75999,OC1C(C#N)C(O)C1=O,1.90663,1.83096,1.2318,3.2156,62.08,-0.2667,-0.0589,0.2078,1016.3126,0.098809,-473.823005,-473.814041,-473.813097,-473.857159,31.218,-1449.6599966381,-1456.477881923,-1464.1818099161,-1354.4442910141
gdb_64701,CC1(CC#N)CN1C=O,2.98915,1.01941,0.93939,4.1249,74.26,-0.2649,-0.0111,0.2538,1286.4783,0.134254,-418.020461,-418.011213,-418.010269,-418.055077,32.804,-1697.6277080961,-1706.933666566,-1716.416582574,-1582.849409397
gdb_8037,CC1OC2(C)CCC12,3.21863,1.97721,1.54329,1.5145,74.54,-0.2336,0.0833,0.3169,924.7188,0.176493,-348.987775,-348.979719,-348.978775,-349.019897,31.196,-1877.830722644,-1890.550957583,-1901.813489115,-1744.488825198
gdb_16489,CC1C2CC3C2C13O,2.73034,2.58442,1.74086,1.1156,70.62,-0.2367,0.077,0.3137,821.2645,0.153967,-347.750439,-347.743235,-347.742291,-347.781262,28.947,-1729.242866534,-1740.7206336531,-1750.797173175,-1608.4567966691
gdb_83138,CC1C2NCC(=O)C12O,2.09316,1.75177,1.38142,2.1217,72.36,-0.2151,-0.0261,0.189,1029.007,0.14724,-439.081156,-439.072455,-439.071511,-439.114384,32.791,-1747.6426854321,-1758.180444069,-1768.256356082,-1625.360006602
gdb_99357,C#CCCOC(=O)CN,7.22692,0.56989,0.53491,1.3308,75.39,-0.2485,0.0109,0.2594,1993.9462,0.145039,-439.07816,-439.067527,-439.066582,-439.116079,35.935,-1745.7626684681,-1755.088079717,-1765.163364221,-1626.423634357
gdb_43015,O=C1C2NC2CC2CN12,2.48598,2.03727,1.28275,4.282,72.0,-0.2348,-0.0038,0.231,969.9685,0.138658,-417.98199,-417.974963,-417.974018,-418.013511,27.871,-1673.486809357,-1684.186465316,-1693.668753815,-1556.766370303
gdb_88438,CC1OC1C1(C)NC1C,2.16128,1.39708,1.09826,1.9945,82.64,-0.2418,0.0764,0.3182,1247.9681,0.192032,-404.312487,-404.302404,-404.30146,-404.347529,37.527,-2028.795582846,-2042.0209625301,-2054.468858563,-1881.16530547
gdb_68782,CC12CC1(C)C(C)(C)C2,2.23314,1.40927,1.29413,0.2788,93.05,-0.2344,0.0783,0.3127,1219.9166,0.227117,-352.350679,-352.340479,-352.339535,-352.384436,40.326,-2337.6988107671,-2353.5176851481,-2367.744569196,-2169.7698722591
gdb_3685,Cc1[nH]nc(n1)N,7.25846,2.1488,1.67799,2.2278,55.81,-0.2076,0.0262,0.2339,716.5243,0.104136,-336.855265,-336.848528,-336.847584,-336.886426,24.04,-1241.129343303,-1248.454883369,-1255.567070375,-1155.448009425
gdb_53369,CC#CC1OCC(=N)O1,3.37255,0.93642,0.86194,2.8189,74.79,-0.2624,0.0172,0.2796,1398.7109,0.123413,-437.868838,-437.85989,-437.858946,-437.906252,30.803,-1614.7538494841,-1623.35950791,-1632.2494279131,-1508.4688851
gdb_124042,c1c2c(cnn1)OCO2,4.06484,1.6189,1.16658,4.7054,66.73,-0.231,-0.0328,0.1982,948.8307,0.091939,-452.753115,-452.746833,-452.745889,-452.784296,23.491,-1393.875074047,-1401.487385726,-1408.598317714,-1303.427181805
gdb_70031,CC12OC1C1OCOC21,3.40264,1.58201,1.38546,2.4055,66.98,-0.2325,0.0674,0.2999,967.5348,0.136229,-458.920162,-458.912832,-458.911888,-458.951804,28.402,-1658.8884399811,-1669.397960713,-1678.880876721,-1542.34809601
gdb_103585,CCC1(O)CC(=O)C=C1,3.38691,1.04938,1.01527,2.4567,78.3,-0.241,-0.0542,0.1867,1265.0034,0.158029,-423.064919,-423.055846,-423.054902,-423.099069,34.231,-1886.057993143,-1897.251498685,-1907.9204067031,-1757.976503644
gdb_66544,CC12C3C1N1C3C(=O)C21,3.08747,1.77417,1.4502,3.4247,71.44,-0.2372,-0.0271,0.2101,921.3568,0.124753,-400.668396,-400.661576,-400.660632,-400.699482,27.192,-1625.650543269,-1635.5921683561,-1644.482088359,-1515.650725605
gdb_32823,c1c[nH]c(c1CCO)N,2.84278,1.25906,0.95297,0.8507,79.03,-0.1747,0.0598,0.2345,1246.4438,0.160944,-419.236766,-419.227637,-419.226693,-419.270658,34.452,-1833.018422427,-1844.1761599561,-1854.845067974,-1704.41484544
gdb_105782,CCC1(COCO1)C=O,2.41385,1.38323,1.14321,1.6776,71.56,-0.2522,-0.0345,0.2177,1153.4376,0.157684,-460.172,-460.162776,-460.161832,-460.206485,33.004,-1816.5764316091,-1827.674555783,-1838.3434638011,-1688.449133953
gdb_9861,CC1(CC1)C#CC#N,5.57538,0.93774,0.86155,5.7128,82.06,-0.2636,-0.0362,0.2274,1304.5891,0.118245,-325.510396,-325.502255,-325.50131,-325.5432,29.341,-1567.0280249801,-1575.2521579341,-1583.549081932,-1467.4894098551
gdb_40725,C1OC1C1CC2CC1O2,4.12687,1.12554,1.05659,2.5828,74.72,-0.2493,0.0837,0.3331,1184.6376,0.160846,-422.978942,-422.971582,-422.970637,-423.011212,28.956,-1832.1066518501,-1844.3750803091,-1855.043360818,-1702.8454454311
gdb_24770,c1cn2c(n1)C=CC2=O,3.51575,1.81046,1.19506,0.7483,72.74,-0.2318,-0.0994,0.1324,930.0069,0.092455,-415.675326,-415.669151,-415.668207,-415.705984,23.97,-1481.737629209,-1489.4177118601,-1496.528643848,-1391.217573432
gdb_125662,Cc1n[nH]c2n1cnn2,3.51768,1.73002,1.16813,4.6024,68.44,-0.2266,-0.0152,0.2114,970.9497,0.103677,-429.055421,-429.048358,-429.047414,-429.08688,26.295,-1410.428761467,-1418.438913852,-1426.142841845,-1313.057562428
gdb_29147,Cc1c(=O)[nH]cc(n1)O,3.03004,1.4418,0.98279,2.15,74.39,-0.2048,-0.0567,0.1481,1127.844,0.113395,-454.01649,-454.008568,-454.007624,-454.048853,30.03,-1558.802637008,-1567.162939415,-1575.459863413,-1455.725498632
gdb_121994,COCCC(O)CC=O,5.54855,0.52089,0.49636,3.0665,77.54,-0.245,-0.0222,0.2228,2187.5391,0.178506,-461.355956,-461.344767,-461.343823,-461.393949,37.929,-1931.6678572991,-1943.310031776,-1955.164931804,-1792.3708994431
gdb_8424,CC1(C)CC2CC2C1,3.48688,1.65216,1.63951,0.1822,80.51,-0.261,0.0837,0.3446,957.2297,0.201462,-313.078918,-313.070899,-313.069955,-313.110531,32.468,-2071.35700828,-2085.8781940491,-2098.326717591,-1924.580770653
gdb_128821,COCc1c(n[nH]n1)O,3.30817,1.08415,0.86489,0.9326,68.2,-0.2367,-0.0025,0.2342,1313.6481,0.124813,-471.191478,-471.182715,-471.181771,-471.226125,30.693,-1519.662390642,-1528.382883215,-1537.2728032181,-1411.0248950171
gdb_44031,O=C1CC23CN4C2CC134,3.23202,1.70086,1.56326,3.1558,74.03,-0.2249,-0.0468,0.1781,894.2701,0.123855,-400.586524,-400.579793,-400.578849,-400.617542,27.26,-1574.275126421,-1584.272599809,-1593.162519812,-1464.232638145
gdb_128157,CNc1c(c(n[nH]1)N)O,3.21032,1.22629,0.90642,2.3608,73.19,-0.1836,0.0554,0.239,1258.1487,0.136814,-451.325011,-451.315305,-451.314361,-451.359676,34.679,-1591.1846114441,-1600.201915774,-1609.684831782,-1475.820846848
gdb_81246,OC1C2CC11CCCC21,2.74286,1.52295,1.39694,1.443,81.96,-0.2461,0.0745,0.3206,1051.6955,0.185169,-387.030226,-387.022602,-387.021658,-387.062009,31.49,-2000.6210562551,-2014.501555335,-2026.356455363,-1857.9393148531
gdb_89887,OC1CC2(CN2C=O)C1,4.36826,0.88361,0.82372,4.3532,74.83,-0.249,0.0018,0.2508,1393.2249,0.14631,-439.060982,-439.052225,-439.051281,-439.094878,32.362,-1734.9833188661,-1745.485936999,-1755.561849012,-1613.1198160481
gdb_89194,CC1CC2(C)N1CC2=O,2.50284,1.5087,1.21696,2.3106,79.16,-0.2246,-0.024,0.2006,1121.7732,0.169479,-403.131383,-403.122459,-403.121515,-403.164993,33.988,-1915.4938128241,-1927.6693699511,-1938.931273974,-1780.335904332
gdb_103371,CCC1(C)C2CC1OC2,2.85461,1.39205,1.24261,1.6525,84.41,-0.2339,0.0838,0.3177,1152.516,0.206828,-388.270449,-388.261786,-388.260841,-388.303312,34.814,-2151.0205308481,-2166.0261535651,-2179.066418094,-1995.6455373941
gdb_126790,CCn1ncc(n1)C#N,4.76749,0.95487,0.85184,4.9236,75.97,-0.2777,-0.0433,0.2344,1327.9425,0.114515,-413.01415,-413.006105,-413.005161,-413.047879,28.35,-1533.135008872,-1541.418127672,-1549.71505167,-1430.810881296
gdb_13008,CC12OC1C=CC2O,2.81721,2.50396,1.72712,2.0779,64.26,-0.2495,-0.0116,0.2379,800.3513,0.1303,-383.727257,-383.720056,-383.719111,-383.758274,27.981,-1578.3627200471,-1588.064636696,-1596.954556699,-1470.813325028
gdb_27789,Cc1cc(cc(=O)o1)N,2.02291,1.77109,0.9503,6.1878,78.13,-0.2123,-0.028,0.1842,1185.9553,0.124489,-437.965865,-437.957548,-437.956604,-437.998522,31.713,-1675.6391652271,-1684.640781832,-1693.5307018351,-1566.36914053
gdb_97137,CN=C1OCC2(C)NC12,4.08143,1.10752,0.99652,3.5428,80.14,-0.234,0.0226,0.2566,1263.022,0.159454,-419.200159,-419.19135,-419.190405,-419.233747,32.629,-1810.047200464,-1821.405740873,-1832.074021382,-1681.252860741
gdb_121328,COCC1CCOC1=O,3.1476,1.13551,0.87785,3.4866,72.0,-0.2524,0.0093,0.2616,1319.2611,0.159376,-460.195751,-460.186642,-460.185698,-460.230969,32.132,-1831.4803978681,-1842.6506855771,-1853.3195935951,-1703.813064309
gdb_117800,COCC(N)(CN)C#N,2.54849,1.11832,0.94641,3.3255,75.58,-0.2435,0.0277,0.2711,1333.0027,0.170038,-436.448251,-436.437399,-436.436455,-436.48437,38.283,-1816.7803720341,-1827.7448367911,-1839.0067408141,-1682.5806697851
gdb_46389,O=C1COC1CC1CC1,3.87085,0.91227,0.79035,1.1309,76.75,-0.2534,-0.0314,0.2219,1450.8038,0.157915,-423.006312,-422.997502,-422.996557,-423.040977,32.124,-1849.28157318,-1860.640113589,-1871.308394098,-1721.523250816
gdb_58178,CC(C)N(C)C(=N)C=O,3.04888,0.99108,0.86227,3.6084,82.95,-0.2258,-0.0667,0.159,1423.9051,0.180203,-420.41473,-420.404025,-420.40308,-420.450827,38.021,-1944.3498141891,-1956.295703022,-1968.149975541,-1803.758932775
gdb_61322,OC(CC#CC#C)C#C,6.96136,0.58717,0.55359,1.9487,91.07,-0.2436,-0.0162,0.2274,1883.922,0.108355,-383.392711,-383.382776,-383.381831,-383.428114,35.485,-1601.6025158621,-1608.7015251791,-1616.997821668,-1501.305242356
gdb_104719,CCC1(CO)CC(C)O1,2.04478,1.36481,1.02899,2.4397,81.55,-0.2449,0.0771,0.322,1306.8381,0.204296,-425.423083,-425.412962,-425.412018,-425.457878,38.19,-2110.1238867911,-2124.213973877,-2137.254865915,-1955.705217053
gdb_84564,OC1C=CC2C3OC1C23,2.97384,1.88091,1.43614,2.5584,72.0,-0.2284,0.0074,0.2359,915.9846,0.138082,-421.789332,-421.78265,-421.781706,-421.820101,27.836,-1713.4672902741,-1724.384064347,-1733.866980355,-1596.6351546181
gdb_108321,COC12CCC1C(C)C2,2.87934,1.26032,1.04001,0.8998,85.72,-0.2358,0.0821,0.3179,1277.0567,0.205073,-388.261093,-388.25168,-388.250736,-388.295149,36.043,-2145.1495566441,-2159.6845476111,-2172.725439649,-1990.523181427
gdb_58999,CC(O)C1=CC2CC2C1,3.6177,1.02415,1.00176,1.3565,84.85,-0.2198,0.0222,0.242,1314.5977,0.182696,-387.089821,-387.080947,-387.080003,-387.123535,34.418,-2038.01745511,-2051.11356794,-2062.968467968,-1896.547433587
gdb_98741,CNC(=O)C1OC1C=O,3.27772,0.95651,0.83866,5.3423,69.13,-0.2504,-0.0395,0.2109,1381.9826,0.121706,-475.030684,-475.021129,-475.020185,-475.067,32.293,-1579.6378183351,-1587.861951289,-1596.7518712921,-1472.407825397
gdb_29536,c1c(c2c([nH]1)COC2)O,3.15585,1.51137,1.03523,1.4882,71.73,-0.1894,0.0436,0.233,1086.5973,0.12601,-437.898462,-437.890446,-437.889502,-437.931325,29.456,-1633.3431761,-1642.533672914,-1651.423592917,-1524.2024182571
gdb_130622,c1c2c(on1)CC(=O)C2,4.79704,1.26172,1.01148,1.3672,67.64,-0.2573,-0.0416,0.2157,1074.21,0.102398,-436.703029,-436.69638,-436.695436,-436.734467,25.429,-1511.0498296171,-1519.321025746,-1527.024953739,-1414.3858332211
gdb_117742,OCCC(O)(C=O)C#C,2.26423,1.06754,0.94209,2.5746,71.54,-0.2599,-0.0455,0.2145,1319.6371,0.130718,-458.918095,-458.907474,-458.90653,-458.954111,37.148,-1657.5913788781,-1666.035767491,-1675.518683499,-1543.7957592731
gdb_52600,CC#CC(O)(C#C)C#N,2.07668,1.113,0.92125,5.3773,77.37,-0.277,-0.0262,0.2508,1343.9115,0.096046,-399.474556,-399.464224,-399.46328,-399.511385,35.061,-1504.3568186231,-1510.317526614,-1518.021454607,-1411.331746918
gdb_88565,OC1CC1C12CCC1N2,3.2401,1.18109,1.11862,2.1548,79.52,-0.2363,0.077,0.3134,1189.5602,0.171536,-403.083877,-403.075535,-403.074591,-403.116982,32.712,-1885.68337027,-1898.2241376351,-1909.486041658,-1750.2085697331
gdb_94323,CC1OCC11NC1(C)C,2.62305,1.3107,1.0728,2.0079,82.61,-0.2371,0.064,0.3011,1245.1624,0.192053,-404.317353,-404.307425,-404.306481,-404.351774,37.127,-2031.8490416401,-2045.171685219,-2057.619581252,-1883.829081175
gdb_67550,OC12C3NC3C1OC2=N,2.62451,1.8399,1.51656,2.6796,65.64,-0.245,0.0129,0.2579,902.6031,0.112452,-453.866423,-453.859052,-453.858107,-453.898157,28.557,-1464.634243905,-1473.340303771,-1481.63660026,-1361.162402368
gdb_88218,CC1NC1C#CC(C)=O,3.63351,0.70377,0.65729,3.7762,86.58,-0.2535,-0.0482,0.2052,1747.3271,0.145067,-401.915916,-401.905847,-401.904903,-401.952804,34.79,-1780.628951035,-1790.3089048691,-1800.384816882,-1660.8989788171
gdb_76471,OC1C(O)C11C2CN1C2,2.98701,1.46243,1.21633,1.6755,72.82,-0.2322,0.0396,0.2718,1057.4855,0.147489,-438.959598,-438.951625,-438.950681,-438.991951,31.214,-1671.3639464101,-1682.358531599,-1692.434443612,-1548.532197205
gdb_44930,O=C1NC2CC1OC2=O,3.18241,1.52589,1.50156,3.8895,61.0,-0.2599,-0.0185,0.2414,904.8229,0.103788,-473.887444,-473.881053,-473.880109,-473.918267,25.318,-1490.0960490891,-1498.5285150311,-1506.232443024,-1392.7901109861
gdb_104529,COC1(CCC1)CC#C,2.18403,1.3863,1.03506,1.318,84.11,-0.2444,0.0505,0.2949,1255.106,0.180063,-387.03746,-387.027628,-387.026684,-387.072215,36.763,-2005.1604563611,-2017.655415569,-2029.510315597,-1864.3436717071
gdb_3422,O=C1CCC2OC12,4.77715,2.87497,2.09789,2.9558,53.18,-0.2431,-0.0304,0.2127,615.3188,0.102667,-344.462681,-344.457025,-344.456081,-344.492164,21.312,-1316.529569725,-1324.534702038,-1331.646889044,-1230.5156560771
gdb_77474,CC1C2(O)CN(C)C12C,1.92596,1.51089,1.3837,1.8756,83.44,-0.1941,0.0738,0.268,1157.624,0.191498,-404.301939,-404.291669,-404.290725,-404.336185,38.447,-2022.1766179141,-2035.284653415,-2047.732549448,-1874.046843374
gdb_44244,N=C1OC2C1CNC2=O,3.21777,1.50546,1.19786,3.2426,66.38,-0.251,-0.0019,0.2491,1005.1029,0.115286,-453.980374,-453.973257,-453.972312,-454.012339,26.898,-1536.139521964,-1545.004969116,-1553.301265605,-1432.812635006
gdb_104113,CCC1(C)CCC(=N)O1,2.42574,1.28122,1.13001,3.2762,83.28,-0.2507,0.0337,0.2844,1242.885,0.194096,-404.392174,-404.382713,-404.381768,-404.426296,36.138,-2078.7998925291,-2092.4155828111,-2104.862851335,-1930.5923068731
gdb_43368,C1C=CC(=O)C12COC2,2.86906,1.56518,1.19487,4.2021,73.97,-0.2452,-0.0551,0.1901,1039.0349,0.13685,-421.836395,-421.828735,-421.82779,-421.869376,28.503,-1742.9997463411,-1753.3028166121,-1762.785105111,-1627.5556605931
gdb_35318,C#CC1CC2(CO2)C=C1,4.40191,1.01953,0.92145,1.8767,81.31,-0.2504,0.0006,0.2511,1267.9387,0.135095,-384.643995,-384.635915,-384.634971,-384.676966,31.149,-1758.9428675041,-1768.9830115041,-1778.465927512,-1643.7485303381
gdb_53932,C(#N)C(C#N)(C(=O)N)N,1.80679,1.60542,1.34488,3.6119,63.64,-0.29,-0.0356,0.2544,1029.5956,0.087902,-448.957101,-448.947585,-448.946641,-448.991921,32.895,-1361.003015082,-1366.585335146,-1373.696267134,-1272.478437925
gdb_36425,N#CCN1CC2NC2C1,3.99613,1.06857,1.00853,5.6096,75.77,-0.2262,0.0307,0.2569,1206.1841,0.150074,-398.105673,-398.097798,-398.096854,-398.138653,29.843,-1738.828066509,-1749.88414758,-1759.960059593,-1616.285598953
gdb_94757,CC1OCC2(NC12)C#N,4.0571,1.16803,1.03362,2.7583,74.52,-0.2647,0.0072,0.2719,1161.4236,0.136954,-418.001713,-417.993684,-417.99274,-418.034225,30.305,-1685.863169364,-1695.934061305,-1705.416977313,-1569.7645917291
gdb_72532,CC12OCC(CO1)C=C2,2.70597,1.76082,1.75701,1.9252,74.87,-0.2361,0.0088,0.2449,926.0118,0.160785,-423.03818,-423.030829,-423.029885,-423.069351,30.255,-1869.2790299921,-1881.5531060321,-1892.22201405,-1739.3281911821
gdb_123102,CCOCCCC(=O)N,6.37519,0.46996,0.44715,4.186,81.36,-0.2451,0.0343,0.2795,2442.483,0.191408,-441.520009,-441.508382,-441.507438,-441.559374,39.165,-2022.3416527811,-2034.59753106,-2047.045427093,-1877.16807314
gdb_34172,N#CC12NC3C4C1N4C23,3.97946,1.6103,1.40638,3.7412,68.4,-0.2511,-0.0064,0.2447,887.7888,0.103282,-395.628965,-395.622909,-395.621965,-395.65939,24.471,-1440.374745965,-1449.018054931,-1456.721982924,-1342.970916458
gdb_54445,NC(=O)C12CC1C(=O)N2,3.38924,1.23655,1.05593,3.5954,66.82,-0.2502,-0.0155,0.2347,1112.3271,0.112229,-453.96245,-453.954197,-453.953253,-453.995739,30.777,-1524.8920506481,-1533.0446475761,-1541.341571574,-1422.3959856061
gdb_97651,COC(CO)C#CCO,2.84482,0.69517,0.58413,1.0106,77.95,-0.2591,0.0228,0.2819,1873.2497,0.156322,-460.105984,-460.095008,-460.094063,-460.143985,37.32,-1775.1507974651,-1785.1495258711,-1795.8178063801,-1649.229821453
gdb_11273,CC1CCC(=C1)C#N,4.92205,1.25994,1.05485,4.6174,77.75,-0.259,-0.0394,0.2196,1110.2317,0.143406,-326.768656,-326.760928,-326.759984,-326.800809,28.577,-1728.7458794061,-1739.006279065,-1748.489822582,-1615.4277941501
gdb_69293,CC12CC1C(C#C)C2=O,3.07408,1.32811,1.05167,3.146,80.27,-0.2348,-0.0142,0.2206,1156.3099,0.133689,-384.652269,-384.643498,-384.642553,-384.685659,32.832,-1764.1348769701,-1773.7414122511,-1783.22370075,-1649.2034660751
gdb_129330,N=C1ON=NN1CC=O,3.47551,1.1183,0.89688,1.1196,62.43,-0.2579,-0.0602,0.1977,1199.8223,0.08734,-486.016277,-486.008204,-486.00726,-486.05082,27.577,-1261.460634903,-1267.947822945,-1275.058754933,-1172.506214081
gdb_2127,CC1=C(CCC1)C,3.28125,2.79398,1.59124,0.1455,74.71,-0.2147,0.0398,0.2545,832.4164,0.171823,-273.817328,-273.809525,-273.808581,-273.8489,28.838,-1811.397599832,-1823.388041804,-1834.05820484,-1687.093714513
gdb_58473,CC(O)C1(C)CC1(C)O,2.34939,1.24782,1.09663,1.4778,82.03,-0.243,0.0702,0.3132,1272.1972,0.201649,-425.416363,-425.405169,-425.404225,-425.451843,41.998,-2105.9070263111,-2119.32379624,-2132.364688278,-1951.918200238
gdb_78098,CC1C2C(CC12C)C=O,2.62734,1.14832,0.93903,3.247,84.46,-0.2435,-0.0183,0.2252,1332.5823,0.18087,-387.079776,-387.070349,-387.069405,-387.114045,35.195,-2031.714127205,-2044.4632275581,-2056.318127586,-1890.592373177
gdb_22105,CC(=NO)CC(=O)CO,2.89745,0.86906,0.76844,2.5027,72.88,-0.2494,-0.0386,0.2108,1504.1595,0.143811,-476.199027,-476.188664,-476.18772,-476.235921,36.126,-1684.9319460081,-1694.426157178,-1704.5020691911,-1564.6936915001
gdb_27330,c1c(c(=O)nc([nH]1)O)N,3.3394,1.42077,0.99773,5.4181,68.53,-0.2012,-0.0106,0.1905,1090.2331,0.103506,-470.079093,-470.071549,-470.070605,-470.110855,29.445,-1449.482411591,-1457.190732147,-1464.89466014,-1352.405514273
gdb_92430,CC1NC2COC1C2=O,2.64401,1.61859,1.49534,1.8212,71.21,-0.2176,-0.023,0.1946,978.703,0.149469,-439.085792,-439.078181,-439.077237,-439.117764,29.736,-1750.5518171561,-1761.773560603,-1771.849472616,-1627.480987022
gdb_95039,OC1CCC2C=CCC12,2.46389,1.73185,1.22191,1.3571,82.21,-0.2324,0.0327,0.2651,1077.395,0.185645,-387.116897,-387.109059,-387.108115,-387.149221,31.606,-2055.007888794,-2068.754100948,-2080.609000976,-1912.6656297611
gdb_78220,CC1C2C(O)C2C1(C)C,2.12986,1.50649,1.38577,1.367,85.25,-0.2433,0.0719,0.3152,1139.8836,0.204482,-388.264787,-388.25515,-388.254206,-388.298003,38.238,-2147.4675748901,-2161.8620038411,-2174.902895879,-1992.314092113
gdb_131817,c1cnn(c1)CCCO,5.38288,0.68666,0.65848,1.0981,78.29,-0.2387,0.0225,0.2613,1705.068,0.16087,-419.221302,-419.212345,-419.211401,-419.256584,31.994,-1823.314623251,-1834.580292328,-1845.249200346,-1695.583283774
gdb_12214,CC1OC(C=O)C1=O,3.38495,1.57044,1.28693,3.2802,60.34,-0.2589,-0.0608,0.198,951.9905,0.103812,-419.679045,-419.671035,-419.670091,-419.712178,27.577,-1411.77602329,-1419.1925521611,-1426.897107663,-1318.6693754151
gdb_132410,c1cnc(cc1C=O)F,3.90533,1.12014,0.87047,0.7098,69.23,-0.2751,-0.0899,0.1851,1187.004,0.089835,-460.784699,-460.777737,-460.776793,-460.816532,25.695,-1465.738659745,-1472.9248928131,-1480.035824801,-1376.095234041
gdb_107045,OCC12OC1C(O)C=C2,4.01843,1.14201,1.01625,1.0076,68.5,-0.2555,-0.0144,0.2412,1170.8337,0.135658,-458.935951,-458.927738,-458.926793,-458.96891,31.334,-1668.7961795821,-1678.751609867,-1688.233898366,-1553.082264964
gdb_87408,CC1CC11C2C3C1CN23,3.74718,1.35775,1.21422,1.8546,82.62,-0.2303,0.0865,0.3167,1098.97,0.1717,-365.926261,-365.918629,-365.917684,-365.95808,30.889,-1923.4537644891,-1936.4406907531,-1947.701967267,-1787.4280110501
gdb_110037,COC1C(C)CNC1=O,2.05934,1.69299,1.0504,2.7984,76.08,-0.2266,0.0232,0.2498,1189.3715,0.171343,-440.323901,-440.314538,-440.313594,-440.358071,34.244,-1899.6247377231,-1911.5241908901,-1922.786094913,-1764.5622105991
gdb_112380,COC1CC(=N)NC1=O,3.29577,1.20776,0.91563,0.8842,72.75,-0.2451,-0.0132,0.2319,1242.8364,0.136578,-455.189307,-455.180716,-455.179772,-455.223322,31.18,-1666.904239947,-1676.621844321,-1686.104760329,-1551.492784667
gdb_30166,CC1CC2=C(N1)N=CN2,3.82569,1.35972,1.13528,3.5994,78.21,-0.1732,0.0344,0.2076,1095.937,0.151558,-398.160763,-398.153235,-398.152291,-398.192735,29.571,-1773.397537319,-1784.671364013,-1794.747276026,-1650.2225406911
gdb_60696,C#CCCN=C(C=O)N,6.08794,0.6353,0.60575,2.0504,81.13,-0.2491,-0.0661,0.183,1767.8065,0.133411,-417.987386,-417.977451,-417.976507,-418.023313,35.225,-1676.872847921,-1685.747707708,-1695.230623716,-1562.917213521
gdb_37868,C1C2C3OC22C=CC1C32,3.18199,2.21163,1.76251,2.2774,74.94,-0.2234,0.0012,0.2246,810.9234,0.138831,-384.602849,-384.597204,-384.59626,-384.632355,25.375,-1733.12338219,-1744.691510605,-1754.174426613,-1615.754726339
gdb_110463,CCC1C2C3C2C2C3N12,3.8207,1.40205,1.25969,1.4897,80.35,-0.2233,0.0744,0.2976,1074.4159,0.172676,-365.959372,-365.952061,-365.951117,-365.991124,29.791,-1944.231214988,-1957.4195716411,-1968.681475664,-1808.1634184461
gdb_7874,CC1=CC(=N)OC1=O,3.89412,1.88394,1.27964,2.5759,65.24,-0.2838,-0.0855,0.1983,889.1959,0.095837,-398.668483,-398.661483,-398.660538,-398.699895,25.287,-1393.219954651,-1400.381714868,-1407.492646856,-1305.6667614261
gdb_52776,CC#CC1(C)C2COC12,2.49966,1.21921,0.93682,1.5116,85.23,-0.2195,0.057,0.2765,1329.1315,0.157117,-385.822512,-385.813031,-385.812087,-385.857962,34.178,-1870.6212717431,-1881.5593811221,-1892.22828914,-1743.6115676161
gdb_65621,CC1(OC2CNC12)C#C,3.33412,1.32058,1.20925,2.4521,78.15,-0.2294,0.0306,0.26,1092.7936,0.14627,-401.864362,-401.85592,-401.854976,-401.897067,32.776,-1748.2783520491,-1758.979263026,-1769.055175039,-1625.923509684
gdb_44082,O=C1CC23CCC2CC13,3.63238,1.39306,1.16479,2.952,79.44,-0.2368,-0.0201,0.2167,1080.6158,0.159803,-385.867712,-385.860219,-385.859275,-385.899764,29.957,-1898.984678543,-1911.1702758141,-1921.839183832,-1769.8426988341
gdb_106269,COC12CC(O)(C1)C2=O,3.0369,1.32236,1.12127,1.1742,68.88,-0.2296,0.0013,0.2309,1117.2375,0.133543,-458.914072,-458.90501,-458.904066,-458.948176,32.648,-1655.0669101711,-1664.489585315,-1673.972501323,-1540.0714933581
gdb_63426,CC1(C)CC(CC#C)O1,3.66167,0.86598,0.85537,2.0781,85.01,-0.2416,0.0527,0.2943,1483.3408,0.179146,-387.055417,-387.045358,-387.044414,-387.090631,37.597,-2016.428635474,-2028.7811501391,-2040.636050167,-1875.899877451
gdb_53995,CC(=O)C(C)(C=O)C=O,2.08571,1.38794,1.2194,3.005,69.63,-0.254,-0.0655,0.1886,1130.0421,0.130328,-458.996101,-458.985748,-458.984803,-459.032294,35.298,-1706.5408459321,-1715.1534069571,-1724.6356954561,-1592.8562954201
gdb_53650,CC#CCCC(O)C#C,4.19454,0.5632,0.51472,1.4417,87.55,-0.2414,0.03,0.2714,2119.5343,0.155132,-385.830409,-385.819226,-385.818282,-385.869266,38.385,-1875.576710316,-1885.4467993771,-1896.115707395,-1750.7049293521
gdb_68420,CC12CC(C1)CC2C#C,2.56127,1.58694,1.22765,0.6961,88.01,-0.2533,0.0529,0.3062,1104.0806,0.183143,-349.923098,-349.914771,-349.913827,-349.955419,33.904,-2070.073124866,-2083.513112628,-2095.368012656,-1927.9850069781
gdb_45165,O=C1CN2CC3C(C2)C13,2.92625,1.80377,1.54686,3.116,74.2,-0.2116,-0.011,0.2005,914.5412,0.151749,-401.966523,-401.960103,-401.959159,-401.997187,26.973,-1812.385298998,-1824.355033173,-1834.430945186,-1688.749710764
gdb_39810,C1CC11C2CC1CCC2,2.71806,1.47663,1.4752,0.1562,88.6,-0.2588,0.0876,0.3463,1078.0538,0.209326,-351.144071,-351.136404,-351.13546,-351.175672,32.292,-2208.393051209,-2224.0243003991,-2237.065192437,-2052.4821650691
gdb_71728,CC12CC3C4C3C1(C)N24,2.51734,2.09699,1.48067,1.6334,81.26,-0.2156,0.0823,0.2979,969.3641,0.171532,-365.972795,-365.965052,-365.964108,-366.004354,31.576,-1952.6542682951,-1965.5715410601,-1976.833445083,-1816.4653625161
gdb_62091,CC(NCC=O)C(C)=O,3.696,0.6943,0.64045,4.2528,77.51,-0.2332,-0.0243,0.2089,1764.3456,0.166608,-440.301537,-440.290588,-440.289644,-440.339009,37.431,-1885.591126447,-1896.4953503401,-1907.757254363,-1752.600634041
gdb_70602,CC12CN1CCC2(C)C,2.04617,1.77423,1.41035,1.451,87.5,-0.2234,0.0739,0.2974,1110.9155,0.217628,-368.412341,-368.403083,-368.402138,-368.445157,37.515,-2227.788099381,-2243.308906987,-2256.942167521,-2065.646048871
gdb_120371,OCCC1N=CNC1=O,3.24266,0.97507,0.79297,3.9223,69.95,-0.2474,-0.0206,0.2268,1393.0216,0.136671,-455.186043,-455.177305,-455.176361,-455.220322,31.329,-1664.856050571,-1674.481411122,-1683.96432713,-1549.6102576671
gdb_27334,c1c(c(=O)nc(o1)O)N,3.38133,1.44176,1.01181,3.1325,63.9,-0.222,-0.0314,0.1906,1065.0622,0.090895,-489.943508,-489.936198,-489.935254,-489.975207,28.07,-1376.6725423211,-1383.639147239,-1390.750079227,-1286.2936760691
gdb_93577,CC1CCC(=C1)C1CO1,4.32777,0.90159,0.81845,1.7926,87.2,-0.2314,0.0119,0.2433,1472.8799,0.182913,-387.088896,-387.080087,-387.079143,-387.122723,33.316,-2037.437009285,-2050.5739102001,-2062.428810228,-1896.0378962791
gdb_122211,CCCCC1(CC1)CC,2.44551,0.79266,0.6773,0.1287,96.57,-0.2606,0.0807,0.3413,1860.5875,0.250887,-353.560816,-353.549569,-353.548625,-353.597899,41.711,-2469.219049586,-2486.1580275321,-2501.57090359,-2290.00624424
gdb_14903,C#CC1COCC=C1,4.72121,1.48639,1.21196,0.9579,72.37,-0.2486,0.0115,0.2601,978.3328,0.130884,-346.569717,-346.562416,-346.561472,-346.601215,27.891,-1616.1808049501,-1625.820598208,-1634.71114572,-1509.1892654321
gdb_99608,CNC(C#N)C1(C)CN1,2.18436,1.4331,0.97979,2.5068,79.65,-0.252,0.0209,0.2729,1261.245,0.170473,-399.305593,-399.295637,-399.294692,-399.340482,36.173,-1863.937045875,-1875.464386205,-1886.725662719,-1729.221531228
gdb_21746,c1nc2c(o1)nno2,5.62552,2.38719,1.67599,3.2853,50.79,-0.2705,-0.0785,0.1919,652.5138,0.050156,-429.475671,-429.470512,-429.469568,-429.504921,18.818,-975.362966569,-980.124504861,-984.864080338,-912.578808592
gdb_26075,OC(C#C)C1=CNC=N1,3.31153,1.21223,0.9487,3.7977,72.11,-0.2272,0.0274,0.2547,1188.0136,0.112822,-416.797655,-416.78931,-416.788366,-416.831238,30.793,-1558.1575577561,-1566.253051365,-1574.549975363,-1456.1020040321
gdb_101177,CC(CO)C1C2CC1O2,3.48361,0.94498,0.86721,1.7866,78.6,-0.2344,0.0706,0.305,1402.6005,0.181389,-424.14574,-424.136538,-424.135594,-424.180193,34.527,-1936.4312781181,-1949.320940487,-1961.175840515,-1795.168962074
gdb_106379,CCC12CC(C1)C1CC21,3.1951,1.35508,1.18997,0.2023,88.51,-0.247,0.0921,0.3391,1168.0404,0.208059,-351.124419,-351.116462,-351.115517,-351.156584,33.213,-2196.061244341,-2211.5105159211,-2224.55078045,-2040.5042732771
gdb_126004,CC1CN2N=NC=C2O1,4.70949,1.3086,1.06904,5.5762,70.59,-0.2301,0.0087,0.2388,1090.2733,0.12672,-434.060942,-434.05374,-434.052795,-434.092956,27.105,-1574.425728581,-1584.126390212,-1593.015682706,-1464.392025431
gdb_84388,CC1C=CC(O)C1C#N,2.16224,1.73831,1.12844,3.8647,76.56,-0.2651,-0.0054,0.2597,1104.3507,0.147837,-401.97455,-401.965875,-401.964931,-402.00788,32.696,-1817.4223137411,-1827.977015121,-1838.052927134,-1695.4596645011
gdb_110333,CCC1C2C(O)C(=N)N12,2.30652,1.38693,1.26898,3.0199,76.21,-0.2421,-0.0014,0.2407,1130.1455,0.159022,-419.15992,-419.151007,-419.150062,-419.193601,33.466,-1784.7968658131,-1796.0901452861,-1806.758425795,-1656.0608844271
gdb_107238,CC12OC1C1OC21CO,3.05761,1.41384,1.11012,2.4765,67.52,-0.2502,0.0418,0.292,1098.0671,0.133134,-458.866041,-458.857663,-458.856719,-458.898828,31.883,-1624.9270253921,-1634.778916692,-1644.2618327,-1509.1051792261
gdb_51509,O=COC1C=CCC1=O,3.51241,1.14785,0.90797,5.5287,69.13,-0.2595,-0.0485,0.211,1220.0521,0.111295,-457.805435,-457.797324,-457.796379,-457.839189,28.818,-1587.2388348521,-1595.481165567,-1603.777462056,-1485.394751661
gdb_103724,NC1(CO)CC1(N)C#N,2.30387,1.35371,1.00274,4.4934,73.26,-0.2401,0.026,0.2661,1202.4934,0.147272,-435.244257,-435.234514,-435.23357,-435.278364,36.341,-1689.114921002,-1698.998187752,-1709.074099765,-1567.023632417
gdb_41597,C1OC2C1C1OCOC21,2.96222,1.81962,1.70949,2.0881,65.8,-0.2394,0.0549,0.2943,868.5627,0.138378,-458.9131,-458.906503,-458.905559,-458.944183,25.997,-1654.4569714231,-1665.426456252,-1674.90937226,-1537.565849921
gdb_95982,CC1COCC1C(C)=O,2.40655,1.37693,1.10018,3.0714,77.98,-0.2412,-0.0186,0.2226,1204.787,0.181884,-424.253849,-424.244235,-424.24329,-424.289684,34.81,-2004.2706485991,-2016.90177726,-2028.756049779,-1863.8755499931
gdb_59901,CC(O)CC(=O)CC#N,5.03162,0.71129,0.6424,5.1437,73.86,-0.2702,-0.0484,0.2217,1693.7269,0.144699,-439.120401,-439.110369,-439.109425,-439.156612,35.23,-1772.2692761371,-1781.971820295,-1792.047732308,-1651.8584566541
gdb_87011,OC1CC(COC=O)C1,4.14905,0.70432,0.64224,4.8615,73.77,-0.2674,0.0105,0.2778,1698.3953,0.15782,-460.168509,-460.15908,-460.158136,-460.204309,33.492,-1814.38579769,-1825.355282519,-1836.024190537,-1687.083674369
gdb_115209,CCC1CNC(=O)CO1,4.006,0.98875,0.83117,3.7696,76.28,-0.2348,0.0295,0.2643,1398.3418,0.171945,-440.329094,-440.32008,-440.319136,-440.363115,33.437,-1902.88339196,-1915.0018457681,-1926.2637497911,-1767.727365995
gdb_126646,CCCNc1ccno1,6.12966,0.71038,0.6467,4.1189,80.92,-0.2044,0.019,0.2235,1734.3077,0.159588,-419.205417,-419.196241,-419.195297,-419.240756,32.837,-1813.3466427861,-1824.4748873921,-1835.14379541,-1685.651071322
gdb_71536,NC12CC3C1NC23C#N,3.89358,1.07045,1.03734,7.5793,104.09,-0.1378,-0.0659,0.0719,1179.5222,0.122176,-396.821921,-396.813355,-396.812411,-396.855011,32.439,-1561.113752655,-1569.959119519,-1578.849039522,-1452.011272861
gdb_123470,C(C1CO1)N1C=CC=N1,5.11629,0.98094,0.86959,2.0195,74.99,-0.2393,0.0226,0.262,1307.2541,0.137778,-417.99912,-417.991338,-417.990393,-418.033129,28.328,-1684.236038527,-1694.461925191,-1703.94421369,-1569.076841865
gdb_87781,CN1CC11CC2(C)OC12,3.86559,1.08821,1.07814,2.5807,80.55,-0.2258,0.089,0.3148,1243.9431,0.169041,-403.081173,-403.072363,-403.071419,-403.114274,33.931,-1883.986585934,-1896.2336790871,-1907.49558311,-1748.5092753611
gdb_65280,CC1(CC11CCC1)C#C,2.62173,1.30858,1.06304,0.8577,89.92,-0.2323,0.0529,0.2852,1234.9212,0.180646,-349.903796,-349.894311,-349.893366,-349.937902,36.341,-2057.960946148,-2070.6742784881,-2082.528551007,-1916.9929318251
gdb_18002,O=CC1OC2CNC12,4.27194,1.70391,1.45384,3.8775,60.83,-0.2337,-0.0278,0.2058,860.523,0.118733,-399.746101,-399.739131,-399.738187,-399.777843,25.49,-1441.5833282991,-1450.541019274,-1458.838570781,-1340.866251272
gdb_121556,CCCCC#CCC=O,5.4215,0.41264,0.40183,2.8596,90.46,-0.2445,-0.026,0.2185,2723.0866,0.179097,-387.083726,-387.072497,-387.071553,-387.123653,37.765,-2034.1927877551,-2045.8111168901,-2057.666016918,-1896.6214796491
gdb_24227,C1C2N1CC1=C2C=CN1,4.02774,1.54452,1.21751,2.5436,78.52,-0.1921,0.0399,0.232,1000.6327,0.140221,-380.873922,-380.867355,-380.866411,-380.904599,27.164,-1742.349019508,-1753.337957116,-1762.820873124,-1625.3549865301
gdb_12768,OC12CC1NC2C=O,3.04303,1.99951,1.55348,1.7763,61.01,-0.2298,-0.0292,0.2006,840.8882,0.11745,-399.743861,-399.736313,-399.735369,-399.776029,27.845,-1440.177708139,-1448.772698912,-1457.070250419,-1339.7279499461
gdb_73945,CC1=C(CNC1=O)C=O,3.08265,1.25762,0.90315,0.4449,76.02,-0.2539,-0.082,0.1719,1216.1703,0.123807,-437.956747,-437.947977,-437.947032,-437.990672,30.984,-1669.9175381651,-1678.634893193,-1687.524185687,-1561.4431948801
gdb_51571,O=CCC1OC1C1CN1,3.93151,0.86299,0.79457,3.2305,73.09,-0.2512,-0.0289,0.2223,1442.8082,0.146458,-439.038127,-439.029208,-439.028263,-439.073164,31.606,-1720.641600671,-1731.042562346,-1741.11784685,-1599.4940856221
gdb_107510,CCC12CC1CC2C#N,1.97506,1.61543,1.08939,4.2395,83.1,-0.2699,0.0296,0.2994,1192.8323,0.171155,-366.00976,-366.000824,-365.99988,-366.043659,33.506,-1975.8501384801,-1988.0187930081,-1999.280697031,-1841.1296037611
gdb_49321,O=CC1C(=O)C=CC1=O,2.08782,1.82492,1.02703,4.276,67.41,-0.2678,-0.1126,0.1552,1065.9932,0.087729,-456.612545,-456.604678,-456.603734,-456.646395,27.373,-1466.5412437561,-1473.159581179,-1480.270513167,-1378.128363201
gdb_87505,OC1CC11C2NC1C2O,2.99495,1.39234,1.13599,0.822,72.63,-0.2443,0.0695,0.3138,1093.7244,0.147541,-438.974768,-438.966775,-438.965831,-439.007048,31.698,-1680.88325794,-1691.865292949,-1701.941204962,-1558.005700578
gdb_109582,CC1C(O)C(O)C1CO,2.07821,1.49721,1.10859,4.2074,73.54,-0.246,0.0421,0.288,1186.7628,0.181892,-461.344295,-461.334529,-461.333585,-461.378422,36.979,-1924.3504748501,-1936.885594634,-1948.740494662,-1782.6275672001
gdb_46074,O=C1NCC(N1)C1CN1,2.96241,1.32216,1.14363,3.6403,71.28,-0.2442,0.0567,0.301,1113.9993,0.150772,-435.284207,-435.276041,-435.275097,-435.317749,30.519,-1714.183905552,-1725.0567539951,-1735.132666008,-1591.738074382
gdb_22883,CC1N(C)C=CC1=NO,3.17119,1.1973,0.9194,2.4949,86.02,-0.1807,-0.0109,0.1698,1281.2532,0.158496,-419.18091,-419.171549,-419.170604,-419.214862,34.587,-1797.968279723,-1808.9804351641,-1819.648715673,-1669.402353276
gdb_42040,C1CC2COCCCC12,2.74226,1.43135,1.04082,1.209,84.99,-0.2406,0.0798,0.3203,1217.587,0.209044,-388.288408,-388.280236,-388.279292,-388.321679,32.559,-2162.2899649791,-2177.6036946151,-2190.644586653,-2007.1709951971
gdb_18655,O=C1C=CNC2CC12,3.40599,2.32175,1.54545,5.5214,68.34,-0.2083,-0.0231,0.1852,801.776,0.121533,-362.684816,-362.678368,-362.677424,-362.715206,25.461,-1539.8022919971,-1549.088170179,-1557.385721686,-1438.492846474
gdb_124352,CC(=O)n1c(cnn1)N,2.72801,1.70294,1.0563,2.7038,70.29,-0.2236,-0.05,0.1736,1065.5955,0.112821,-450.15616,-450.147944,-450.147,-450.189106,30.237,-1485.571709199,-1493.746896451,-1502.043820449,-1382.500218404
gdb_82975,CC1C2COC3CN1C23,2.38366,2.06057,1.67776,1.1743,76.8,-0.2107,0.078,0.2887,926.5521,0.173725,-403.107108,-403.099974,-403.099029,-403.13839,29.262,-1900.261031849,-1913.559830086,-1924.8211066,-1763.642282405
gdb_6394,CCC(C)NC(C)=O,2.68927,1.29949,1.07838,3.3989,76.36,-0.2392,0.0388,0.2781,1236.0881,0.186354,-366.314766,-366.30426,-366.303316,-366.352332,36.296,-1934.073726805,-1946.144489929,-1958.000017466,-1797.15440055
gdb_118588,COCC(CO)COC,2.89494,0.75545,0.62488,3.8907,80.57,-0.245,0.0755,0.3205,1843.424,0.203263,-462.533915,-462.52257,-462.521625,-462.571247,39.224,-2042.9961115161,-2056.317500077,-2069.357764606,-1889.913408439
gdb_102256,C[NH2+]C(CC([O-])=O)C#C,2.55661,1.05678,0.77738,6.0206,75.34,-0.2515,0.0135,0.265,1423.7355,0.14625,-439.080809,-439.071178,-439.070234,-439.115746,34.73,-1747.424939809,-1757.379115076,-1767.4550270891,-1626.2146738601
gdb_131535,OC1CN2N=CC=C2C1,3.80974,1.38377,1.16004,3.0633,74.51,-0.2292,0.0313,0.2605,1056.9695,0.139536,-418.03395,-418.026763,-418.025819,-418.065776,27.931,-1706.092176997,-1716.6914315161,-1726.174347524,-1589.5631281881
gdb_29279,Cc1coc(n1)N2CC2,4.46824,1.09937,0.93027,1.4044,76.9,-0.2105,0.0209,0.2313,1266.2035,0.136719,-418.016873,-418.008763,-418.007819,-418.050196,29.725,-1695.376205804,-1705.396269516,-1714.879185524,-1579.7865379681
gdb_30540,NC=[NH+]C1=CN=C(O)[N-]1,6.59675,0.79866,0.71386,9.4125,92.68,-0.1563,-0.0502,0.1061,1487.6996,0.114413,-450.130112,-450.121797,-450.120852,-450.163475,30.656,-1469.226354767,-1477.3394186281,-1485.635715117,-1366.416535225
gdb_28213,Cc1[nH]c2c(n1)NCC2,4.67261,1.22139,0.99122,3.2925,80.91,-0.1688,0.0353,0.2041,1197.4212,0.151136,-398.166122,-398.158169,-398.157225,-398.198795,30.001,-1776.76035805,-1787.767493419,-1797.843405432,-1654.0252452311
gdb_59313,CC(C)N1CC(=O)C1C,2.7394,1.15431,0.8734,2.645,84.16,-0.2283,-0.0207,0.2076,1383.9979,0.191291,-404.353156,-404.343015,-404.342071,-404.388053,37.568,-2054.3157463671,-2067.504730529,-2079.952626562,-1906.594480186
gdb_109446,CCC1C(=O)CC11CO1,2.37176,1.35778,0.95416,1.8501,76.09,-0.2422,-0.0287,0.2135,1258.5162,0.156823,-423.014781,-423.005724,-423.00478,-423.048993,33.492,-1854.5959469011,-1865.799492587,-1876.468400605,-1726.55336296
gdb_42681,O=C1C2C3OC2C3C1=O,3.33365,1.65401,1.24987,2.7821,62.27,-0.2427,-0.0909,0.1518,926.1173,0.089225,-456.513638,-456.50727,-456.506326,-456.544567,24.782,-1404.4762110931,-1412.0351845071,-1419.1461164951,-1314.230376749
gdb_129010,c1cncc2c1nn[nH]2,4.17814,1.6828,1.19963,2.2637,72.1,-0.2554,-0.0618,0.1936,923.0288,0.094267,-411.830191,-411.824434,-411.82349,-411.860233,22.945,-1418.041700655,-1425.983454559,-1433.094386547,-1326.774909168
gdb_63006,CC1(C)C2OC2C2OC12,2.47276,1.76077,1.54943,3.1384,73.14,-0.2582,0.0571,0.3154,973.7177,0.158437,-422.99379,-422.98583,-422.984886,-423.025655,31.749,-1841.4239054821,-1853.3158285411,-1863.9847365591,-1711.908557918
gdb_30612,c1c([nH]cn1)C(=O)CO,4.67415,0.98906,0.82051,0.9591,70.74,-0.2452,-0.0485,0.1968,1306.8015,0.113565,-453.992233,-453.983969,-453.983025,-454.02604,29.103,-1543.5811511951,-1551.726845524,-1560.023769522,-1441.410135815
gdb_58639,CC(O)C1(CC1)C1CO1,2.60168,1.32993,1.03371,1.3497,77.6,-0.2625,0.0716,0.334,1224.7055,0.180686,-424.18686,-424.17724,-424.176296,-424.221487,36.241,-1962.2344481981,-1974.861811805,-1986.716711833,-1821.0813187201
gdb_40890,C1CC2(C1)C1CC=CC21,3.55431,1.26987,1.23815,0.1499,87.64,-0.2205,0.0225,0.243,1132.0039,0.184435,-349.942106,-349.934408,-349.933463,-349.974371,31.071,-2082.0008159381,-2095.8355068611,-2107.68977938,-1939.8775575461
gdb_4446,c1(c(oc(=O)[nH]1)N)N,3.63596,1.88312,1.25295,4.7883,57.18,-0.1949,0.0443,0.2392,891.6192,0.097209,-431.964054,-431.956689,-431.955744,-431.995313,27.581,-1281.142454688,-1288.073919102,-1295.18485109,-1192.877038748
gdb_612,CN1CC1C=O,5.71808,3.36103,2.64621,1.4054,51.92,-0.2353,-0.0384,0.1969,527.941,0.107142,-286.46347,-286.45723,-286.456285,-286.493035,21.853,-1208.601786779,-1216.239826327,-1223.352013333,-1125.028883141
gdb_3487,C1C2NC3C1OC23,4.95109,3.60527,3.13409,1.1491,55.48,-0.23,0.0734,0.3034,513.8613,0.11675,-324.508933,-324.504366,-324.503422,-324.536952,19.333,-1333.282177498,-1342.859219856,-1350.564402867,-1239.612026541
gdb_51787,N=COC1CCC2OC12,4.35767,0.96669,0.86605,4.9133,74.52,-0.2559,0.0235,0.2795,1339.3238,0.148208,-439.072112,-439.063957,-439.063013,-439.10612,30.037,-1741.967494036,-1752.847872587,-1762.9237846,-1620.174272226
gdb_86459,CN1CC(O)CC(=O)C1,1.80227,1.67168,0.91498,1.799,76.42,-0.2221,-0.0178,0.2043,1276.4849,0.170637,-440.298551,-440.289497,-440.288553,-440.332224,34.168,-1883.717384573,-1895.810738021,-1907.072642044,-1748.342985476
gdb_36630,C#CCOC1=NCCN1,6.43017,0.78306,0.7097,1.608,77.12,-0.2191,0.0266,0.2457,1549.1255,0.136365,-417.981177,-417.972459,-417.971515,-418.015585,31.438,-1672.97664454,-1682.61518278,-1692.098098788,-1558.067823969
gdb_61384,CC(OC(=N)C=O)C=O,4.33389,0.77696,0.71488,0.92,68.4,-0.2686,-0.0873,0.1814,1526.6703,0.120329,-475.040083,-475.03038,-475.029436,-475.075845,32.903,-1585.535775426,-1593.667037048,-1602.556957051,-1477.958142502
gdb_28750,c1cc([nH]c1O)OC=O,5.67968,0.84626,0.76043,4.2043,66.89,-0.1964,-0.004,0.1924,1390.2301,0.100261,-473.86743,-473.859129,-473.858184,-473.900895,29.905,-1477.5370839631,-1484.7710077151,-1492.4743081991,-1381.8890246381
gdb_101205,CC(CO)C1CC(=O)N1,3.64983,0.84464,0.73317,4.1864,76.54,-0.2473,0.0355,0.2828,1536.4241,0.169618,-440.306025,-440.296156,-440.295212,-440.341221,35.846,-1888.4073868391,-1899.989320452,-1911.251224475,-1753.9886839491
gdb_75307,CC1=CCN2CC1(O)C2,2.44074,1.88005,1.2791,2.1032,79.88,-0.2085,0.0192,0.2277,1039.0084,0.17167,-403.122928,-403.114815,-403.11387,-403.154862,32.895,-1910.188224229,-1922.8726911551,-1934.133967669,-1773.978610653
gdb_85223,OC1CC(=O)C1NC=O,2.50147,1.19565,0.96611,4.6855,68.53,-0.2417,-0.0295,0.2122,1228.4604,0.122723,-475.045293,-475.036384,-475.03544,-475.07982,31.782,-1588.8050973161,-1597.434601084,-1606.324521087,-1480.452490777
gdb_7632,CC(C)C1CC(=O)N1,4.26564,1.24154,1.19329,3.8666,72.09,-0.2458,0.0357,0.2815,1095.4964,0.164793,-365.095946,-365.087266,-365.086322,-365.129294,32.078,-1797.1048273391,-1808.5443164091,-1819.213851936,-1670.9096298941
gdb_127889,CN=C1N=NNC=C1C,2.43717,1.65224,0.99672,4.4429,84.02,-0.2109,-0.0496,0.1613,1165.4957,0.135697,-414.166642,-414.15773,-414.156786,-414.201443,31.826,-1628.482491386,-1637.998665371,-1647.481581379,-1513.460091686
gdb_19103,O=C1C2C3C4C3N1C24,5.27701,2.25779,2.16639,3.8886,59.22,-0.2425,-0.0149,0.2276,648.4417,0.097219,-361.379276,-361.374131,-361.373187,-361.408392,20.977,-1348.4158120511,-1356.7422289721,-1363.853788469,-1259.677881834
gdb_107656,CCC12CC1CCCC2,2.90239,1.19705,1.00769,0.1802,92.07,-0.2517,0.0827,0.3344,1336.0186,0.231463,-352.3723,-352.363275,-352.362331,-352.405638,36.202,-2351.266182856,-2367.8223803121,-2382.04926436,-2183.0743180771
gdb_28078,NC1=NC(OC=N)=CN1,4.69698,0.94615,0.78877,5.6602,72.99,-0.193,0.0265,0.2195,1366.6523,0.114097,-450.157793,-450.149291,-450.148347,-450.19222,30.547,-1486.596431396,-1494.592151074,-1502.889075072,-1384.45428143
gdb_48635,O=CC12CC(C=C1)C2=O,2.68528,1.58665,1.33668,3.614,72.24,-0.2529,-0.0421,0.2107,978.8046,0.111782,-420.618664,-420.611196,-420.610251,-420.650914,28.132,-1606.7142041761,-1615.3606506871,-1623.656947176,-1504.182371121
gdb_14683,COC=NCCC#N,11.57745,0.62942,0.62215,5.4204,71.36,-0.2672,0.0024,0.2696,1727.1422,0.128863,-379.929291,-379.920038,-379.919094,-379.96478,30.276,-1544.265763514,-1552.679404186,-1561.569951698,-1439.1623985771
gdb_18619,CC1C2CNC(=O)C12,3.06051,2.057,1.72467,3.8567,67.91,-0.2364,0.0315,0.2678,836.8466,0.144231,-363.899788,-363.892537,-363.891593,-363.93114,27.708,-1674.356536831,-1684.915630774,-1694.399174291,-1560.2797931941
gdb_60152,CC(C)OC1CC(=O)C1,4.31539,0.75075,0.73417,3.1672,80.57,-0.2402,-0.0193,0.2209,1631.2134,0.178985,-424.235826,-424.225821,-424.224877,-424.271771,36.549,-1992.961053892,-2005.346826534,-2017.201726562,-1852.634981276
gdb_79452,CC1C2CN3C2C(O)C13,3.18627,1.52721,1.28879,2.2805,77.66,-0.2344,0.0836,0.318,1045.7556,0.173307,-403.089442,-403.082068,-403.081124,-403.120813,30.541,-1889.1754578551,-1902.3236539321,-1913.585557955,-1752.612556712
gdb_24479,c1cc-2cocnc2c1,4.01008,1.67961,1.18379,1.979,80.83,-0.2012,-0.0534,0.1479,953.4974,0.104522,-399.596002,-399.589997,-399.589052,-399.626224,24.437,-1580.565276637,-1589.241216071,-1596.944516555,-1483.394252969
gdb_29131,CC1=COC(=N)C(C)=C1,2.97549,1.36988,0.94896,3.1026,86.39,-0.2042,-0.0372,0.167,1236.4372,0.147756,-401.998648,-401.990044,-401.9891,-402.031694,32.466,-1832.5440256231,-1843.143280142,-1853.219192155,-1710.403163827
gdb_50956,O=COC(CC#C)C#C,3.03732,0.90386,0.73306,3.4857,74.19,-0.277,-0.007,0.27,1469.9847,0.107983,-420.570563,-420.560776,-420.559832,-420.606536,33.782,-1576.530393767,-1583.721646907,-1592.018570905,-1476.334776719
gdb_24547,c1coc-2ncnc2n1,3.98281,1.86761,1.27142,3.5943,70.96,-0.2701,-0.1093,0.1608,874.025,0.081674,-431.70075,-431.695192,-431.694248,-431.73064,21.897,-1349.087246681,-1356.265322132,-1362.783258115,-1264.462637959
gdb_104314,COC1(C)CCC2CC12,2.73009,1.32753,1.23558,1.1217,84.74,-0.2418,0.0833,0.3251,1180.193,0.206008,-388.286687,-388.27756,-388.276616,-388.320026,35.871,-2161.21002199,-2175.9244805311,-2188.965372569,-2006.1337228201
gdb_84079,CC1N=C(C)N(C)C1=N,2.28171,1.65491,1.02935,3.8429,83.18,-0.219,0.0053,0.2243,1204.4556,0.17087,-399.371847,-399.36221,-399.361266,-399.406294,34.994,-1905.512027161,-1917.239542862,-1928.501446885,-1770.519153536
gdb_35474,N#CC1CC2CN2C=N1,4.38625,1.17497,0.99895,5.5873,74.52,-0.2609,-0.0147,0.2462,1142.3021,0.126881,-396.922383,-396.915117,-396.914173,-396.954255,27.817,-1624.1545618131,-1633.8156903771,-1642.70561038,-1514.287776057
gdb_25402,N=C1OC=CC=C1C=O,2.79893,1.53632,0.99188,4.5829,76.66,-0.2308,-0.0863,0.1444,1097.7286,0.101788,-436.729535,-436.722154,-436.72121,-436.761769,27.358,-1527.682583171,-1535.494442712,-1543.198370705,-1431.5180839391
gdb_32082,CCc1cccc(n1)C,2.71079,1.26922,0.92527,1.3444,90.03,-0.2414,-0.0175,0.2239,1328.2618,0.17182,-366.093711,-366.084651,-366.083706,-366.128796,33.14,-2028.530146539,-2040.6209899511,-2051.882266465,-1894.5538374941
gdb_67170,CC12C3NC(=O)C1OC23,3.03137,1.5412,1.48713,4.5578,68.22,-0.227,0.0063,0.2333,954.1805,0.12531,-437.872165,-437.864998,-437.864054,-437.903532,28.291,-1616.841571927,-1626.5648238821,-1635.454743885,-1506.76206062
gdb_39644,C1CC(C1)C1C2CC1C2,4.26982,0.96569,0.9289,0.0916,90.75,-0.2778,0.0928,0.3707,1390.1461,0.208393,-351.091421,-351.083522,-351.082577,-351.124379,31.816,-2175.3547023591,-2190.8403694611,-2203.88063399,-2020.295345932
gdb_9984,C#CCN(C=O)C=O,3.43755,1.36817,1.13707,5.412,62.01,-0.2577,-0.0433,0.2144,1024.1973,0.092578,-398.592311,-398.583899,-398.582955,-398.626587,28.255,-1345.421339103,-1351.697056612,-1358.808616109,-1259.665331654
gdb_4852,Cc1ccc(o1)OC,4.32855,1.57217,1.17025,1.2523,69.17,-0.1846,0.0394,0.224,1013.8548,0.129653,-383.766607,-383.758446,-383.757502,-383.800986,28.692,-1603.0551991971,-1612.154707206,-1621.045254718,-1497.615489436
gdb_18458,CCC1C2OC(=O)C12,4.24865,1.43126,1.35435,4.1541,64.7,-0.2762,0.0008,0.277,968.8253,0.130091,-383.740316,-383.732898,-383.731954,-383.772473,27.36,-1586.5573600781,-1596.123107274,-1605.013654786,-1479.723325319
gdb_58137,CC(O)C(C)(C=O)C#N,1.81612,1.61656,1.15274,3.7298,72.74,-0.2769,-0.0532,0.2237,1147.3686,0.143696,-439.104361,-439.093912,-439.092968,-439.139549,36.951,-1762.2040317771,-1771.6449046821,-1781.720816695,-1641.1512705871
gdb_92839,CC1CC=C2CCC2C1,3.42592,1.20737,0.95356,0.2451,92.94,-0.2248,0.0308,0.2555,1313.2693,0.208015,-351.167462,-351.159124,-351.15818,-351.199918,33.816,-2223.071114228,-2238.2813048791,-2251.322196917,-2067.6967482831
gdb_96892,CN=C1OC2(C)C(C)C12,2.63107,1.28686,1.05321,2.4851,83.77,-0.2431,0.0271,0.2702,1255.8261,0.168824,-403.130754,-403.121113,-403.120169,-403.165157,35.24,-1915.099109663,-1926.824742837,-1938.08664686,-1780.438815808
gdb_116772,CCN=COC(C)CC,2.89178,0.70373,0.63418,2.7173,91.09,-0.2406,0.0329,0.2734,1935.9745,0.214405,-405.55961,-405.548191,-405.547247,-405.597226,40.589,-2183.524869539,-2197.689002687,-2211.32289073,-2024.138838557
gdb_17772,O=CCC1C2CC1C2,5.28625,1.16213,1.15531,2.7009,73.05,-0.2477,-0.0197,0.228,1089.1459,0.154177,-347.758513,-347.751213,-347.750269,-347.791088,27.371,-1734.3093742,-1745.726900455,-1755.803439977,-1614.622700103
gdb_38430,C1C2CC3(COC=N3)C12,4.04698,1.32211,1.21924,1.5198,76.01,-0.2438,0.0221,0.2659,1055.013,0.149733,-401.931486,-401.924296,-401.923352,-401.963566,28.225,-1790.3992661651,-1801.8858184101,-1811.961730423,-1667.6522306751
gdb_46896,N=C1CCC2NC2CO1,3.21833,1.37397,1.05005,3.2871,76.65,-0.2544,0.0195,0.2739,1140.0189,0.162401,-419.191339,-419.183608,-419.182664,-419.223719,30.371,-1804.512571084,-1816.547566195,-1827.216474213,-1674.960200489
gdb_26031,CC(C#C)C1=NC=CN1,3.21089,1.27336,0.95964,2.8877,79.73,-0.2181,0.0328,0.2509,1207.0275,0.136508,-380.881726,-380.873168,-380.872224,-380.915673,31.892,-1747.246099744,-1756.9856669331,-1766.468582941,-1632.3040211961
gdb_9740,CC1(COCO1)C=O,3.15806,1.85666,1.58966,2.327,60.47,-0.2488,-0.0321,0.2166,863.2875,0.128941,-420.884193,-420.876207,-420.875263,-420.917078,28.193,-1540.165619708,-1549.374314283,-1558.264861795,-1433.532387829
gdb_66919,CC12NC3C1C3(O)C2=O,2.68879,1.7798,1.30269,3.7725,68.8,-0.2175,0.005,0.2226,978.3791,0.122875,-437.824701,-437.816618,-437.815674,-437.856893,30.96,-1587.057484751,-1596.2059384621,-1605.095858465,-1477.495668369
gdb_35333,N#CC1CC2(CCO2)C1,5.44863,0.87417,0.86479,5.0943,77.31,-0.2579,0.0307,0.2885,1356.9153,0.148152,-401.938606,-401.9304,-401.929455,-401.972184,30.496,-1794.867130245,-1805.7161333461,-1815.79141785,-1673.0601032371
gdb_1329,CC1(CN1C=O)C,5.13228,1.84121,1.68199,3.7136,62.74,-0.2489,0.0044,0.2533,798.8288,0.135047,-325.781571,-325.773859,-325.772915,-325.813075,27.758,-1504.022356326,-1513.4029883671,-1522.294163388,-1399.1681124621
gdb_79460,CC12CC3CN1C3C2O,2.46671,1.90123,1.50589,1.286,78.05,-0.2262,0.0671,0.2933,973.2,0.172447,-403.099837,-403.092134,-403.09119,-403.131434,31.399,-1895.69841391,-1908.640159526,-1919.902063549,-1759.2773298011
gdb_66142,OC1(COC2CC12)C=O,3.10561,1.3451,1.24553,1.641,68.23,-0.2456,-0.0415,0.2041,1048.629,0.135312,-458.951818,-458.943892,-458.942948,-458.984296,30.475,-1678.7528648851,-1688.888390253,-1698.371306261,-1562.737118438
gdb_26448,CC(C=O)C1=COC=N1,3.67416,1.06386,0.92551,2.5692,70.18,-0.2409,-0.0242,0.2167,1243.5135,0.123813,-437.927118,-437.918771,-437.917826,-437.96124,29.535,-1651.3250740041,-1660.307865339,-1669.197157833,-1542.974349992
gdb_99339,CCC(=O)OCCC#N,7.24497,0.57023,0.53561,4.5056,74.16,-0.2837,0.0025,0.2861,1994.7509,0.145355,-439.143176,-439.132857,-439.131913,-439.180851,34.388,-1786.5607936121,-1796.083242687,-1806.1591547,-1667.0686473051
gdb_14091,CC1CC11CCC1C,2.94238,1.63366,1.40122,0.1157,82.46,-0.2561,0.0906,0.3468,1046.7622,0.199721,-313.05598,-313.047177,-313.046233,-313.089007,33.69,-2056.963206838,-2070.992425551,-2083.440949093,-1911.074266937
gdb_107915,CCC12CC3C(O)C1N23,3.87862,1.13428,1.11482,1.3694,78.5,-0.242,0.0641,0.3061,1199.8091,0.171236,-403.096375,-403.087907,-403.086963,-403.129439,32.706,-1893.5259777521,-1905.9876789831,-1917.249583006,-1758.0254493461
gdb_73415,CC12COC3C4C(C14)C23,2.59491,2.2908,1.58954,1.6769,76.6,-0.2342,0.09,0.3242,896.0739,0.161358,-385.84794,-385.841217,-385.840273,-385.878529,28.48,-1886.577570595,-1899.246349796,-1909.915257814,-1756.517545219
gdb_76704,CC1C(O)C1OCC#C,2.87559,1.19703,0.99107,2.3538,77.49,-0.2366,0.0156,0.2522,1248.9974,0.156051,-422.954444,-422.944549,-422.943605,-422.989329,36.179,-1816.7339363681,-1827.411629512,-1838.08053753,-1689.113665984
gdb_101429,CC(CO)C1CCC1O,2.36356,1.16186,0.86325,0.5088,81.42,-0.2511,0.0684,0.3195,1406.8014,0.204847,-425.409218,-425.398951,-425.398007,-425.444407,38.447,-2101.4234745061,-2115.421945278,-2128.462837316,-1947.252043314
gdb_33710,N#CC12C=CC3CC1C23,3.77377,1.50885,1.26048,4.5726,77.93,-0.2446,-0.0094,0.2352,982.8999,0.126572,-363.598669,-363.59205,-363.591105,-363.629483,27.072,-1718.572075989,-1728.640457894,-1737.529750388,-1608.657599549
gdb_21927,c1c(nnnn1)CO,5.47041,1.59002,1.24148,5.7701,57.67,-0.254,-0.0883,0.1657,884.4502,0.082908,-410.773099,-410.766052,-410.765107,-410.805077,24.237,-1149.388155012,-1155.630614544,-1162.148550527,-1068.207315682
gdb_31538,CNc1cc(c([nH]1)O)N,3.36903,1.07261,0.82285,1.483,77.67,-0.1518,0.0569,0.2087,1373.8884,0.148122,-435.275296,-435.265671,-435.264727,-435.30937,35.715,-1708.5921728531,-1718.549485665,-1728.625397678,-1586.480176471
gdb_115533,CCC1CNC1(C)C#N,2.65244,1.07217,1.02792,3.2484,83.32,-0.2475,0.0252,0.2727,1324.7861,0.182165,-383.272367,-383.262544,-383.2616,-383.306926,36.262,-1991.691603185,-2004.1915824651,-2016.046482493,-1850.391636601
gdb_16608,O=C1NC2CC2C1=O,3.34822,2.34365,1.54145,5.9242,59.12,-0.2379,-0.0656,0.1723,780.0014,0.096968,-398.633151,-398.626835,-398.625891,-398.663645,24.126,-1371.048806663,-1378.639783036,-1385.751342533,-1282.919560176
gdb_93235,CC1CNC(=O)C(C)C1,2.69872,1.2622,0.90773,3.751,82.9,-0.2343,0.0308,0.2651,1334.2638,0.195668,-404.412859,-404.403529,-404.402585,-404.446848,35.491,-2091.7799161941,-2105.477810155,-2117.925706188,-1943.488871841
gdb_27413,Cc1cccnc(=O)c1,2.48469,1.63186,1.06237,5.2422,81.9,-0.2455,-0.078,0.1675,1114.2366,0.125106,-400.792669,-400.784849,-400.783905,-400.825113,29.316,-1703.632969226,-1712.9470853131,-1721.837005316,-1594.485308784
gdb_128649,Cn1c(=O)[nH]c(n1)OC,3.60937,1.184,0.90171,3.4579,68.17,-0.2065,0.0463,0.2528,1248.2669,0.124665,-471.244427,-471.235479,-471.234535,-471.278449,31.237,-1552.888364683,-1561.492768091,-1570.382688094,-1443.858675933
gdb_40635,C1CN1C1C2OC=NC12,3.59019,1.30861,1.26841,2.3482,72.53,-0.2349,0.0225,0.2575,1052.4218,0.137536,-417.955587,-417.948415,-417.94747,-417.987699,27.576,-1656.91868923,-1667.5273563841,-1677.009644883,-1540.569107995
gdb_91629,CC1CC2OC1C1OC21,2.94107,1.70121,1.49084,2.9964,72.32,-0.2509,0.078,0.3289,960.0866,0.161704,-423.011015,-423.004078,-423.003134,-423.042057,28.719,-1852.2327480071,-1864.766612773,-1875.435520791,-1722.200960536
gdb_17411,CN1CC11CC2OC12,4.2896,1.62827,1.57579,2.5207,68.58,-0.2285,0.0858,0.3142,885.6098,0.14151,-363.781906,-363.77471,-363.773766,-363.813117,27.798,-1600.384520893,-1610.9781278311,-1620.461671348,-1486.219298487
gdb_30962,CNC1=C(N)OC(=N)O1,2.34684,1.48865,0.93888,4.4634,70.95,-0.1904,0.0437,0.2341,1214.9638,0.124868,-471.209884,-471.201149,-471.200205,-471.24346,32.016,-1531.212321296,-1539.950384121,-1548.840304124,-1421.9027635321
gdb_39777,C1NC11C2OC1C1NC21,3.05893,1.86552,1.50894,1.8381,71.05,-0.2334,0.0676,0.301,901.6942,0.138117,-417.892858,-417.886368,-417.885423,-417.923392,27.304,-1617.555677169,-1628.592305461,-1638.07459396,-1500.215886732
gdb_18989,C1OC2C1C1COC21,3.89531,2.20836,2.08781,3.154,62.65,-0.2364,0.0451,0.2814,725.1354,0.132203,-383.661123,-383.655083,-383.654139,-383.691825,23.552,-1536.863039841,-1547.2934944391,-1556.184041951,-1429.1159794871
gdb_126284,CCC1=CC(=N)ON=C1,3.35259,1.13727,0.90648,3.9504,81.21,-0.2358,-0.0696,0.1663,1289.3423,0.136003,-417.999258,-417.990918,-417.989973,-418.032768,30.817,-1684.322634769,-1694.1983714111,-1703.6806599101,-1568.850311116
gdb_113014,CCC1CC(C=O)C=C1,4.65046,0.78449,0.72221,3.1114,86.29,-0.2414,-0.0251,0.2162,1609.0112,0.181927,-387.118208,-387.108824,-387.10788,-387.153456,34.282,-2055.830553093,-2068.6066363331,-2080.461536361,-1915.3231303761
gdb_83717,NC1C2CCC2OC1=O,2.65434,1.68788,1.23189,3.8939,71.0,-0.2478,0.0095,0.2573,1033.547,0.149956,-439.114184,-439.106485,-439.10554,-439.146539,29.844,-1768.3680526841,-1779.5345753391,-1789.609859843,-1645.5375584971
gdb_82295,CC1(C)OC2CC2C1O,2.31157,1.68752,1.34264,1.3625,77.13,-0.237,0.0711,0.3081,1070.4235,0.181192,-424.218382,-424.209247,-424.208303,-424.251688,35.745,-1982.0147868961,-1994.946492368,-2006.801392396,-1840.032718029
gdb_14961,CN=C1CCOCO1,4.52029,1.53181,1.2124,1.4367,67.66,-0.2475,0.0164,0.2639,997.2566,0.143251,-401.006678,-400.998987,-400.998042,-401.039067,27.853,-1604.7551210781,-1615.037483552,-1624.52039956,-1491.073080602
gdb_120825,CCOC1CC1OC=O,2.34006,1.01448,0.77323,3.7073,74.27,-0.256,0.0018,0.2578,1501.2284,0.156275,-460.153719,-460.143877,-460.142933,-460.189836,34.208,-1805.1049395801,-1815.815263192,-1826.4841712101,-1678.0017366121
gdb_31360,CNc1cc(=O)nco1,4.10703,1.15089,0.90667,7.3605,73.23,-0.2253,-0.0271,0.1983,1220.5278,0.11346,-453.991734,-453.98351,-453.982565,-454.025212,29.296,-1543.2680242041,-1551.4388188931,-1559.735115382,-1440.890558363
gdb_8041,OC1CC2(O)CCC12,3.31781,1.87036,1.48097,2.1803,66.85,-0.2491,0.0654,0.3145,893.019,0.153202,-384.907928,-384.900089,-384.899145,-384.939766,30.466,-1691.3927786721,-1702.471450067,-1712.547989589,-1570.98760677
gdb_119668,COCC12OC3C1NC23,3.87503,1.10194,0.99944,1.219,72.97,-0.2368,0.0599,0.2967,1240.5018,0.146354,-438.948091,-438.939937,-438.938993,-438.981543,30.254,-1664.1432003471,-1675.024206407,-1685.10011842,-1542.001083533
gdb_5259,CCOc1ccoc1,7.24019,1.12809,0.98813,1.1044,67.1,-0.2076,0.0261,0.2337,1159.766,0.130695,-383.757531,-383.749977,-383.749033,-383.789834,27.603,-1597.359927513,-1606.840333485,-1615.730880997,-1490.617509068
gdb_132917,c1c(c(nc(=O)[nH]1)F)N,3.22522,1.41821,0.98621,6.6873,65.42,-0.2129,-0.0521,0.1608,1077.5946,0.090493,-494.094485,-494.086994,-494.086049,-494.126594,28.059,-1362.581200217,-1369.434226006,-1376.544530485,-1272.494753159
gdb_24978,N=C1OC2=C(COC2)O1,4.87336,1.27398,1.023,2.3287,65.29,-0.2209,0.0227,0.2436,1080.7803,0.102233,-473.81309,-473.806055,-473.805111,-473.845048,25.92,-1443.438244903,-1451.4665950491,-1459.170523042,-1346.844529515
gdb_49719,N=CN1C2COC2C1=N,3.07978,1.46384,1.1183,5.1677,73.82,-0.24,-0.0228,0.2172,1071.2811,0.125628,-434.027608,-434.019937,-434.018993,-434.0602,28.332,-1553.508343575,-1562.914703485,-1571.804623488,-1443.837340627
gdb_94994,OC1CCC2C3CC1N23,2.7357,1.7285,1.31759,2.3121,77.12,-0.2248,0.0713,0.2961,1015.5128,0.174178,-403.113874,-403.106457,-403.105513,-403.145367,30.367,-1904.5067577431,-1917.627970933,-1928.889874956,-1768.0204126981
gdb_2968,C1CN1C(=O)C=O,4.18717,2.57822,1.66693,2.2315,53.02,-0.2532,-0.0823,0.1709,701.1049,0.088937,-360.50716,-360.50036,-360.499416,-360.538352,22.945,-1195.836371192,-1202.234452956,-1208.753643957,-1117.272244392
gdb_123022,CCCOCC1CN1C,4.35632,0.61647,0.57604,1.9953,88.06,-0.2233,0.0825,0.3058,2042.0436,0.215321,-405.509612,-405.498651,-405.497707,-405.546999,38.719,-2152.1506745571,-2166.602206827,-2180.23609487,-1992.6209440141
gdb_131919,c1c(cncn1)N(=O)=O,4.1544,1.32169,1.00269,1.8037,65.12,-0.2824,-0.11,0.1724,1054.7091,0.079473,-468.768245,-468.761618,-468.760674,-468.800134,23.76,-1254.765113873,-1261.271754694,-1267.789690677,-1171.13887197
gdb_15281,C#CCC1NC1C#C,4.96795,1.12216,0.9824,1.7318,74.06,-0.2478,0.0299,0.2777,1154.0277,0.11667,-325.426518,-325.418231,-325.417287,-325.459587,30.441,-1514.393825078,-1522.526341718,-1530.823893225,-1415.021499838
gdb_96086,CN1CCOC2(C)CC12,2.52416,1.51013,1.1569,1.2843,83.47,-0.2013,0.0848,0.2861,1172.6852,0.194005,-404.323445,-404.31444,-404.313496,-404.356735,35.068,-2035.671826468,-2049.573660854,-2062.021556887,-1886.942153324
gdb_27184,c1nc(c(o1)C2CC2)O,3.17841,1.3049,0.99825,0.631,73.3,-0.2018,0.0042,0.206,1165.138,0.125352,-437.905075,-437.897276,-437.896332,-437.938002,29.207,-1637.4928931171,-1646.819559384,-1655.709479387,-1528.39229585
gdb_80134,OC1C2C=CCN2C1=N,2.53592,1.84311,1.32473,2.5404,74.16,-0.2362,-0.0033,0.2329,978.3357,0.138259,-417.996906,-417.989507,-417.988563,-418.028741,28.997,-1682.8467336011,-1693.312956212,-1702.79587222,-1566.3233323731
gdb_55309,NC(=O)C1OCC11CO1,2.59587,1.51275,1.09646,3.488,64.81,-0.2446,0.0223,0.2669,1084.7111,0.123356,-475.008054,-474.999651,-474.998706,-475.041598,30.826,-1565.4372896651,-1574.384312987,-1583.273605481,-1456.467841779
gdb_129554,NC(C#C)C1=NON=N1,3.26533,1.21032,1.01801,3.1981,64.92,-0.2675,-0.075,0.1925,1129.6795,0.088016,-448.817175,-448.809047,-448.808103,-448.850953,28.827,-1273.198190748,-1279.6514933041,-1286.762425292,-1184.019749213
gdb_28480,Cc1c(cnc(n1)N)N,3.09243,1.41666,0.97941,2.451,81.41,-0.1911,-0.019,0.1722,1173.7149,0.138054,-414.261386,-414.252902,-414.251958,-414.293973,32.701,-1687.935204082,-1697.719951919,-1707.202867927,-1571.523499456
gdb_16988,C1OC2C3CC12CC3,3.78024,2.19175,2.08034,1.8325,71.5,-0.2427,0.0586,0.3013,756.7523,0.156425,-347.696427,-347.69046,-347.689515,-347.726028,25.461,-1695.3498504261,-1707.603846178,-1717.679758191,-1573.796964563
gdb_54548,NC(=O)C12CC3C1N3C2,3.50506,1.41248,1.21876,2.768,71.48,-0.2369,0.0146,0.2514,1031.6271,0.136842,-417.96876,-417.960824,-417.95988,-418.002311,29.951,-1665.184865287,-1675.314115565,-1684.797031573,-1549.738269503
gdb_96599,OC1CCCCOCC1,2.20918,1.39325,0.98674,1.3833,81.55,-0.245,0.0738,0.3188,1277.1311,0.207694,-425.423883,-425.414897,-425.413952,-425.457182,35.404,-2110.6258939911,-2125.428203792,-2138.468468321,-1955.2684707891
gdb_88690,CN1CC1C1CC1(C)O,3.16419,0.95245,0.87599,1.5391,84.31,-0.2176,0.0749,0.2924,1444.741,0.191843,-404.298346,-404.288299,-404.287355,-404.33341,37.875,-2019.921978077,-2033.1699480851,-2045.617844118,-1872.3055058991
gdb_128741,COc1c(=O)nnon1,2.82624,1.61132,1.03294,3.7065,61.99,-0.2689,-0.1097,0.1591,1048.0998,0.074911,-505.846711,-505.83895,-505.838006,-505.879667,27.299,-1167.3273823041,-1173.12180041,-1179.639736393,-1084.114668832
gdb_126276,CCc1c(onn1)C=O,2.48598,1.34115,0.92192,4.261,71.45,-0.2828,-0.0964,0.1864,1226.3838,0.11112,-453.935415,-453.927032,-453.926088,-453.969455,29.211,-1507.927344833,-1515.998365591,-1524.295289589,-1405.90253905
gdb_42835,O=C1C2CC3OC3C1O2,2.61461,1.89907,1.6959,2.9595,63.54,-0.2562,-0.0205,0.2357,857.3795,0.113605,-457.737099,-457.730606,-457.729661,-457.767873,25.893,-1544.3573798281,-1553.6150201051,-1561.9113165941,-1440.6433198171
gdb_36203,N#CCC12CNC1CO2,3.44406,1.20081,1.05511,5.3486,72.19,-0.2398,0.0212,0.261,1149.0013,0.136562,-417.968008,-417.959933,-417.958989,-418.001333,29.884,-1664.712978519,-1674.755005046,-1684.237921054,-1549.124565701
gdb_132403,c1c(nc(nc1F)F)O,2.008,1.84411,0.96129,2.6465,55.41,-0.2774,-0.0337,0.2437,1049.5799,0.066329,-538.013552,-538.007082,-538.006138,-538.044751,24.422,-1227.506122913,-1233.222729903,-1239.147669881,-1150.358911435
gdb_128496,COc1c(cno1)C#N,2.4556,1.53144,0.94891,3.9648,68.65,-0.2547,-0.0264,0.2283,1142.3767,0.089483,-452.745593,-452.737717,-452.736773,-452.778675,27.457,-1389.154951349,-1395.767013682,-1402.87794567,-1299.8999537161
gdb_38801,C1C2OC3CN4C2C1C34,3.12995,2.21178,1.8133,0.749,73.52,-0.2084,0.0698,0.2782,818.6818,0.151472,-401.87051,-401.86476,-401.863816,-401.900218,25.326,-1752.1362773811,-1764.526442586,-1774.602354599,-1627.900790543
gdb_110817,OCC1C2CC(C#C)N12,2.28002,1.45409,1.06756,2.0619,77.67,-0.2326,0.0262,0.2588,1161.0593,0.146554,-401.848231,-401.83942,-401.838476,-401.881824,33.151,-1738.1560043701,-1748.6253645261,-1758.701276539,-1616.358389997
gdb_26395,CC(O)CC1=CC=CN1,4.25817,0.94529,0.80402,2.5239,82.69,-0.1893,0.0493,0.2386,1443.6337,0.171986,-403.193453,-403.184544,-403.1836,-403.227171,34.198,-1954.443296454,-1966.6282662161,-1977.890170239,-1819.353158934
gdb_102707,C(C(CO)COC=O)O,3.36915,0.81789,0.6978,3.6718,69.23,-0.2693,0.0164,0.2857,1571.0044,0.156822,-497.303281,-497.292868,-497.291924,-497.339625,36.068,-1762.2805878751,-1772.631976339,-1783.300884357,-1635.063805778
gdb_93926,CC1CCC(O1)C(N)=O,3.33525,1.14799,0.99257,2.9931,74.45,-0.2293,0.0338,0.2631,1253.1488,0.171521,-440.339421,-440.330211,-440.329267,-440.374238,34.34,-1909.3636774031,-1921.3591394471,-1932.6210434701,-1774.707148602
gdb_120970,COCC1OC2CC2O1,3.19593,1.19354,1.10787,0.3952,71.81,-0.2306,0.0883,0.3188,1196.4845,0.158057,-460.121164,-460.112441,-460.111496,-460.155536,31.6,-1784.6763840851,-1796.088890268,-1806.757170777,-1656.478177912
gdb_59601,CC(C)C1CCC(=O)C1,3.28015,0.96616,0.78112,2.945,85.81,-0.2339,-0.0116,0.2223,1507.9435,0.205043,-388.339851,-388.330161,-388.329217,-388.374531,36.794,-2194.5709104661,-2208.9320814401,-2221.972973478,-2040.3361008651
gdb_40690,C1CC1C1CC1C1CO1,3.28826,1.03201,0.91626,1.6185,83.52,-0.2438,0.0854,0.3292,1365.1355,0.182439,-387.037159,-387.028375,-387.027431,-387.071353,33.289,-2004.971576152,-2018.1241647921,-2029.97906482,-1863.8027589491
gdb_34955,C#CC1C2CC3CC1C23,3.05366,1.52201,1.45352,0.7515,83.75,-0.2492,0.0468,0.296,997.2168,0.160714,-348.681178,-348.673946,-348.673002,-348.712572,29.946,-1918.6087675,-1930.9587721291,-1941.627680147,-1789.3099105411
gdb_102315,COC(CC(C)O)C#N,2.46127,0.92981,0.78547,3.0935,76.91,-0.2794,0.0197,0.2991,1535.0955,0.167992,-440.288852,-440.278093,-440.277149,-440.325261,37.764,-1877.6311747821,-1888.6546253851,-1899.916529408,-1743.973640309
gdb_37858,C1C2C3CC4C1C4CC23,2.36436,2.02425,2.02362,0.0007,83.6,-0.2375,0.0798,0.3173,898.6983,0.188796,-349.970721,-349.964428,-349.963484,-350.000836,27.912,-2099.9569859731,-2114.6733270411,-2126.528227069,-1956.4845832311
gdb_63761,CC1(C)CC2C(C#N)N12,2.94053,1.42604,1.19083,3.252,79.86,-0.2525,0.0086,0.2611,1097.6242,0.15864,-382.043935,-382.035255,-382.034311,-382.076714,33.477,-1848.691087211,-1860.1312037901,-1870.800111808,-1719.6451163791
gdb_96843,CN=C1CN(C(=O)O1)C,3.64751,1.14637,0.88675,3.1383,73.69,-0.2561,0.0026,0.2586,1293.5742,0.135622,-455.20587,-455.196673,-455.195729,-455.240664,31.511,-1677.297671514,-1686.635005434,-1696.117921442,-1562.375045745
gdb_82391,CC1=CCC2CC2C1O,2.38851,1.67017,1.11532,1.5333,83.93,-0.2349,0.0243,0.2592,1146.9552,0.18369,-387.098446,-387.089846,-387.088902,-387.131286,34.03,-2043.4297202351,-2056.6977705311,-2068.552670559,-1901.4112558461
gdb_61426,CC(OC(N)=O)C(C)=O,2.45845,1.23964,1.03082,1.9542,69.09,-0.2419,-0.0119,0.23,1240.2255,0.144606,-476.292978,-476.282692,-476.281748,-476.328909,36.199,-1743.8870440671,-1753.42957343,-1763.505485443,-1623.044498392
gdb_6721,CC(O)CCOC=O,5.81246,0.74664,0.71339,4.0008,66.35,-0.2744,0.0108,0.2852,1563.7283,0.151217,-422.100121,-422.090597,-422.089653,-422.135726,32.696,-1675.3197631461,-1685.340454367,-1695.416993889,-1557.022393975
gdb_102412,COC(CO)(CO)CO,1.78526,1.43163,1.09029,0.1992,70.16,-0.2458,0.0483,0.2941,1237.7656,0.180189,-498.467468,-498.456648,-498.455704,-498.50303,39.265,-1864.9667881441,-1876.839885933,-1888.694785961,-1723.888332237
gdb_70007,CC12CC1C1OCC=C21,3.58633,1.40707,1.20405,1.7626,82.3,-0.2251,0.0052,0.2303,1087.0273,0.159872,-385.836238,-385.828562,-385.827618,-385.868069,30.487,-1879.234460277,-1891.305223401,-1901.974131419,-1749.9538010791
gdb_56244,C(COC(=O)N)C(=O)N,5.13911,0.62739,0.57897,5.1835,66.25,-0.2508,0.0272,0.278,1831.2924,0.134382,-492.361761,-492.351195,-492.350251,-492.400482,35.432,-1638.4448242701,-1646.92247086,-1656.405386868,-1525.730402672
gdb_105326,COC1(CC2OC12)C#C,2.45597,1.55543,1.1856,2.5047,74.02,-0.2527,0.0262,0.2788,1082.2091,0.132864,-421.730046,-421.721331,-421.720387,-421.76327,32.642,-1676.2647917001,-1685.905839976,-1695.388755984,-1560.973190639
gdb_103038,OCC1(C#C)C2CN1C2,2.49235,1.65128,1.16599,1.3993,78.71,-0.2365,0.0174,0.2539,1075.7227,0.147198,-401.814892,-401.806615,-401.805671,-401.847693,32.32,-1717.2354818191,-1728.0399317811,-1738.115843794,-1594.940880318
gdb_86591,CC1CC(C2CO2)C1=O,3.53052,0.99632,0.83935,1.5701,76.72,-0.241,-0.0243,0.2168,1393.4034,0.157471,-423.013073,-423.003947,-423.003003,-423.047993,32.857,-1853.5241615291,-1864.6844090941,-1875.353317112,-1725.9258539601
gdb_108396,OCC12CCC1C2C#N,2.35594,1.3628,1.08942,3.7223,76.44,-0.2741,0.0256,0.2997,1165.0405,0.14799,-401.930754,-401.922137,-401.921193,-401.96428,32.062,-1789.939929577,-1800.5310264791,-1810.606938492,-1668.100272101
gdb_35293,C#CC12CC(C#N)C1N2,5.77112,0.96759,0.9114,3.5877,78.16,-0.2649,-0.0001,0.2648,1234.418,0.112386,-379.606344,-379.598372,-379.597428,-379.639016,29.977,-1574.78403622,-1583.1142181951,-1591.411142193,-1472.4128454691
gdb_52978,CC#CC12OC1C1NC21,4.98762,0.9011,0.84459,3.4915,80.51,-0.2198,0.0168,0.2365,1394.7493,0.122149,-400.616753,-400.608416,-400.607472,-400.651151,30.646,-1593.2440959821,-1602.233789916,-1611.123709919,-1485.3225881261
gdb_59516,CC(C)C1CC2(C)OC12,3.61374,1.01128,0.88374,1.7006,86.21,-0.2426,0.0806,0.3231,1434.301,0.20365,-388.271492,-388.261609,-388.260665,-388.305937,37.567,-2151.6750227351,-2165.9150844721,-2178.95597651,-1997.292748519
gdb_65354,CC1(NC1C1CN1)C#N,4.03163,1.00817,0.91535,2.1701,77.99,-0.2532,0.0101,0.2633,1289.2938,0.148308,-398.091253,-398.082422,-398.081478,-398.12484,32.537,-1729.779386729,-1740.2355691961,-1750.311481209,-1607.617817136
gdb_67265,CC12C3OC1C1C3OC21,2.68664,2.21377,1.72044,1.4053,69.23,-0.2261,0.0709,0.297,847.283,0.137588,-421.755218,-421.748937,-421.747993,-421.785545,26.357,-1692.0604482481,-1703.22885343,-1712.711769438,-1574.950953614
gdb_121961,CCCCC(O)CC#N,5.99291,0.52888,0.50643,5.0523,84.27,-0.2845,0.03,0.3144,2186.0697,0.192081,-404.373708,-404.362649,-404.361705,-404.41096,38.805,-2067.2123113351,-2079.825242235,-2092.273138268,-1920.968828849
gdb_10846,OC1CNC(=O)OC1,4.91773,1.51547,1.21005,4.4922,57.63,-0.2542,0.0469,0.3011,937.8883,0.120544,-436.976984,-436.969554,-436.96861,-437.008932,27.096,-1449.7886359831,-1458.457045309,-1466.754596816,-1348.944802138
gdb_133532,CC1(CCC1)C(F)(F)F,2.31472,1.49384,1.31955,2.0555,63.95,-0.3091,0.0864,0.3955,1047.5317,0.143466,-533.462717,-533.453927,-533.452983,-533.496321,33.007,-1708.9818559421,-1719.4637662781,-1729.5396782911,-1587.2488749961
gdb_27626,Cc1c(nc([nH]1)N)C#N,2.9472,1.29998,0.90871,7.6763,76.78,-0.2145,-0.0075,0.207,1213.9866,0.114432,-413.056769,-413.048276,-413.047332,-413.089783,31.022,-1559.878814943,-1567.880809711,-1576.177733709,-1457.106018432
gdb_89326,CC1CC2(C)CC12C#C,1.89042,1.71774,1.09948,0.861,91.12,-0.2244,0.0409,0.2653,1211.2071,0.180452,-349.910294,-349.900737,-349.899793,-349.943991,36.946,-2062.0384996301,-2074.7066513221,-2086.56155135,-1920.813834126
gdb_104947,OCC1(CO1)C#CC#N,3.04072,0.85257,0.71637,5.2515,77.57,-0.2851,-0.0575,0.2276,1501.4949,0.099296,-436.635931,-436.62705,-436.626106,-436.670518,31.025,-1468.9452307351,-1475.815826776,-1483.519754769,-1374.2572601801
gdb_26626,Cc1c([nH]cc1C#N)C,3.2215,1.25498,0.91338,6.4589,83.61,-0.2203,-0.0024,0.2178,1241.2329,0.13646,-380.945594,-380.936386,-380.935442,-380.980582,32.618,-1787.3238445561,-1796.6555308951,-1806.138446903,-1673.0350028771
gdb_56143,CC(=O)OCC(C)(C)C,3.07551,0.84895,0.78786,1.9747,83.04,-0.2661,0.0187,0.2848,1604.8817,0.201493,-425.483149,-425.471642,-425.470698,-425.520986,40.773,-2147.8158423851,-2161.036201997,-2174.0770940351,-1995.306055025
gdb_42801,O=C1C2NC1C(=C2)C#C,3.34408,1.3031,1.16329,2.7892,79.05,-0.2351,-0.0449,0.1902,1054.8688,0.10087,-399.487375,-399.480162,-399.479218,-399.519097,28.092,-1512.400856494,-1520.3187650561,-1528.022693049,-1416.171096326
gdb_121199,OCCC1CCC1C#C,2.27691,1.01801,0.76734,1.9442,85.02,-0.2537,0.0478,0.3015,1517.355,0.181099,-387.04043,-387.030496,-387.029552,-387.075742,36.598,-2007.0241580911,-2019.4551113811,-2031.310011409,-1866.5568959501
gdb_103528,CCC1(C)N=CNC1=N,2.4146,1.47569,1.219,3.2356,81.51,-0.2307,-0.0008,0.2299,1135.851,0.171293,-399.365153,-399.35585,-399.354906,-399.398918,35.009,-1901.3114819151,-1913.248585622,-1924.510489645,-1765.890647152
gdb_112666,CCC1CC(O)C(=O)C1,3.3482,0.96892,0.79336,2.8922,78.82,-0.2499,-0.0265,0.2234,1470.7201,0.181934,-424.26636,-424.257013,-424.256069,-424.300694,35.196,-2012.1214136981,-2024.920087262,-2036.7749872901,-1870.7844240831
gdb_62518,CC1(C)C(C=O)C1C#N,1.68086,1.56143,1.03025,4.5297,78.84,-0.2613,-0.04,0.2214,1230.8766,0.145127,-401.969398,-401.959764,-401.95882,-402.003848,34.696,-1814.1893873731,-1824.1423076221,-1834.218219635,-1692.9295482131
gdb_23313,ON=C1CC(O)C2OC12,3.14797,1.24271,0.96819,2.8063,68.75,-0.2499,-0.0053,0.2446,1170.9995,0.123668,-474.96252,-474.954454,-474.95351,-474.995174,30.699,-1536.864294859,-1546.022788714,-1554.912708717,-1427.3363639631
gdb_120006,CCCC1C(C)OC1=N,2.42289,1.05084,0.80068,2.6074,83.93,-0.2581,0.0305,0.2887,1515.2144,0.193351,-404.365644,-404.355632,-404.354688,-404.401116,36.487,-2062.152078759,-2075.4220115821,-2087.869907615,-1914.7916302531
gdb_98018,CC(O)C#CC(=O)CO,4.38621,0.58809,0.54976,3.3876,77.94,-0.2722,-0.0664,0.2059,1978.908,0.132147,-458.941492,-458.931038,-458.930094,-458.978756,35.851,-1672.2732069511,-1680.8223895671,-1690.305305575,-1559.2607185781
gdb_81871,CN1C2CC2(C)CC1=O,2.87432,1.4184,1.09623,3.6048,80.2,-0.2257,0.0317,0.2574,1167.1737,0.171217,-403.189878,-403.181066,-403.180122,-403.223068,33.512,-1952.1999517791,-1964.445789914,-1975.707693937,-1816.778489507
gdb_17383,C1C2CC3(CCC3)C12,4.37646,1.65862,1.54209,0.2208,78.35,-0.2455,0.0921,0.3376,922.9812,0.17855,-311.829213,-311.822135,-311.821191,-311.86028,28.667,-1915.007493349,-1928.3420595991,-1939.604591131,-1781.25959758
gdb_121454,C1C(=NCCO)NC=N1,5.34161,0.7749,0.69931,3.5791,77.7,-0.2351,-0.0146,0.2205,1571.5776,0.148568,-435.280554,-435.271716,-435.270772,-435.315258,31.857,-1711.891615175,-1722.3427775701,-1732.418689583,-1590.174949463
gdb_130089,c1c2n(nc1N)CC=C2,5.09495,1.28984,1.03744,1.9745,80.33,-0.1905,-0.0212,0.1692,1103.6557,0.127975,-396.958762,-396.951675,-396.950731,-396.990062,28.039,-1646.982711724,-1656.756164399,-1665.646084402,-1536.75699082
gdb_6276,CC(C)CC(N)C#N,3.67639,1.0194,0.95988,3.0265,76.11,-0.2684,0.0279,0.2964,1306.8557,0.176317,-345.203826,-345.193999,-345.193055,-345.238784,35.224,-1852.529559764,-1864.1378487551,-1875.400380287,-1720.6070876761
gdb_34612,N#CC1=CCC2CCC12,3.02452,1.3972,1.06293,4.5628,83.61,-0.2576,-0.0389,0.2187,1134.0372,0.150168,-364.838442,-364.830919,-364.829975,-364.870682,29.14,-1868.689171532,-1879.967390789,-1890.043302802,-1746.298561154
gdb_100740,COC(C)C(O)C(C)=O,2.11617,1.26307,1.00032,3.5793,75.67,-0.2564,-0.0192,0.2372,1314.1073,0.178072,-461.375564,-461.364529,-461.363585,-461.412036,38.92,-1943.9720537711,-1955.710864634,-1967.565764662,-1803.720654726
gdb_79000,OC1C2C3C4C=C1C2C34,3.48601,1.82246,1.66634,2.0765,76.33,-0.203,-0.0243,0.1787,854.1687,0.137684,-384.584803,-384.578627,-384.577683,-384.614888,26.982,-1721.7993547761,-1733.034275912,-1742.51719192,-1604.794026636
gdb_37955,C1CN=C2OC3C(N1)C23,3.02865,1.9842,1.52277,2.8412,71.0,-0.2292,-0.0107,0.2185,883.1911,0.138829,-417.92975,-417.923126,-417.922182,-417.960349,27.478,-1640.7057391971,-1651.658281283,-1661.141197291,-1523.406736845
gdb_44101,C1CC2=C(C1)NC(=O)C2,4.30735,1.18739,0.95475,3.5186,78.98,-0.2002,0.0068,0.2069,1207.5689,0.150159,-402.013322,-402.005586,-402.004641,-402.045722,29.686,-1841.7520926891,-1852.89602502,-1862.971309524,-1719.205860079
gdb_20937,CCNc1cnoc1,7.34144,1.07057,0.94714,4.2172,67.47,-0.2095,-0.0015,0.208,1196.7438,0.131324,-379.904864,-379.897211,-379.896266,-379.937382,27.682,-1528.937601171,-1538.3552562431,-1547.245176246,-1421.969906995
gdb_51376,O=COC1C2C3NC3C12,3.39569,1.37162,1.17096,5.7802,68.43,-0.2246,0.0273,0.2519,1046.049,0.123963,-437.798345,-437.79094,-437.789996,-437.830546,28.364,-1570.5188575471,-1580.09276236,-1588.982682363,-1460.9626887461
gdb_1554,OCCC(O)C#C,5.77781,1.29152,1.10745,0.4306,59.31,-0.2652,0.0309,0.2962,1018.4298,0.122288,-345.605387,-345.596848,-345.595904,-345.638373,29.818,-1405.7362491651,-1413.709378519,-1422.007557535,-1308.5495377721
gdb_76561,CC1C(C)C11CCC=C1,2.67173,1.18538,1.14307,0.2904,93.04,-0.2112,0.0329,0.244,1269.9786,0.205955,-351.164339,-351.154855,-351.153911,-351.198762,36.085,-2221.111403621,-2235.6024689581,-2248.643360996,-2066.971347879
gdb_22612,CC1C2CC2(C)C1=NO,2.23009,1.55896,1.02793,1.0613,83.68,-0.2272,0.0173,0.2445,1212.2181,0.16917,-403.088719,-403.079283,-403.078339,-403.122463,35.697,-1888.7217688481,-1900.5760413671,-1911.83794539,-1753.6479465621
gdb_4100,CC1=CNCC1=NO,3.03359,1.92201,1.19605,1.953,73.57,-0.1831,-0.0051,0.178,973.6951,0.130823,-379.899514,-379.891634,-379.89069,-379.931464,29.391,-1525.5804280211,-1534.8556385501,-1543.746186062,-1418.256308733
gdb_108084,CCC12CC3CN1C23C,2.56289,1.45334,1.21995,1.5631,86.3,-0.2262,0.0901,0.3163,1171.2435,0.194214,-367.164625,-367.155724,-367.15478,-367.198016,34.424,-2072.6866998511,-2086.6544226821,-2099.102318715,-1924.2764287881
gdb_75522,CC1=CCCCC(=O)N1,2.06375,1.64133,0.96169,3.1096,83.92,-0.2129,0.0038,0.2167,1244.6064,0.172935,-403.208148,-403.199488,-403.198544,-403.241545,33.086,-1963.6645412091,-1976.0057607121,-1987.267664735,-1828.3729733001
gdb_54858,[O-]C(=O)C1C2CC[NH2+]C12,3.08797,1.35679,1.25369,6.5506,71.27,-0.241,0.0247,0.2657,1059.7851,0.150753,-439.109756,-439.102386,-439.101442,-439.141834,28.903,-1765.5894428321,-1776.962415948,-1787.038327961,-1642.5851286521
gdb_37812,C1C2C3CC22N=COC132,3.12895,2.11919,1.8226,1.4631,71.55,-0.248,-0.0008,0.2472,805.8861,0.126555,-400.646716,-400.640859,-400.639914,-400.676515,25.015,-1612.0461481491,-1622.592064403,-1631.481356897,-1501.2387264021
gdb_97772,CC1(O)CC1C#CCO,3.65399,0.69876,0.64725,1.9098,83.14,-0.2402,0.0291,0.2693,1755.922,0.156154,-422.977741,-422.967319,-422.966375,-423.014226,37.382,-1831.3530135411,-1841.700009442,-1852.36891746,-1704.7367575571
gdb_97465,CN=COCCCC#N,12.36878,0.42603,0.4161,4.9974,82.7,-0.2587,0.0152,0.2739,2517.3876,0.157074,-419.217363,-419.206743,-419.205799,-419.25533,35.19,-1820.8428653,-1831.06498691,-1841.733894928,-1694.796387488
gdb_38946,C1C2OC3CCCC2C13,2.96444,1.82624,1.55398,1.4758,80.65,-0.2314,0.0839,0.3154,955.6591,0.187462,-387.092294,-387.085752,-387.084808,-387.122746,28.521,-2039.569284867,-2054.128748685,-2065.983648713,-1896.052328986
gdb_113918,CC(C)CC1CC1CO,3.41855,0.69502,0.63597,1.3313,90.05,-0.2567,0.0788,0.3354,1877.6161,0.227092,-389.479526,-389.468373,-389.467429,-389.516507,40.78,-2281.8756101271,-2297.0958409221,-2311.32272497,-2115.7137369631
gdb_96333,CC1CCOCC(O)C1,1.99119,1.46033,0.91814,0.5277,81.78,-0.2409,0.074,0.3149,1334.7895,0.206668,-425.431102,-425.421719,-425.420775,-425.464841,36.321,-2115.1558814621,-2129.70907019,-2142.749962228,-1960.07456222
gdb_74291,CC1=CC(C)(OC1)C#C,2.78421,1.17814,1.10195,1.932,84.83,-0.2394,0.0124,0.2518,1237.8031,0.156293,-385.86766,-385.858129,-385.857185,-385.901759,35.626,-1898.9520480751,-1909.8587820041,-1920.527690022,-1771.0945792891
gdb_51638,O=COC1CN2CC1C2,4.72145,0.95607,0.93621,3.5306,73.22,-0.2402,0.0058,0.246,1277.6429,0.149492,-439.067076,-439.059567,-439.058623,-439.100011,28.483,-1738.807358712,-1750.093108077,-1760.16902009,-1616.340819745
gdb_98173,CC(C)(C=O)C(=O)CO,2.35808,1.10944,1.02756,2.3498,72.93,-0.263,-0.061,0.202,1282.6947,0.154628,-460.188739,-460.178208,-460.177264,-460.22538,37.175,-1827.0803047601,-1837.358274671,-1848.027182689,-1700.305916508
gdb_94592,CC1[NH2+]CC1CC([O-])=O,3.68197,0.95723,0.87484,5.3533,74.79,-0.2523,0.0193,0.2716,1372.584,0.172009,-440.328291,-440.31918,-440.318236,-440.362522,33.945,-1902.3795022331,-1914.4370876681,-1925.6989916911,-1767.3552531581
gdb_50983,N=COC1(CC#C)CC1,2.01147,1.33196,0.92453,3.5527,79.69,-0.2586,0.0185,0.2771,1301.7531,0.144835,-401.892488,-401.883023,-401.882079,-401.92742,34.632,-1765.927670183,-1775.986639453,-1786.062551466,-1644.970290361
gdb_42357,C#CCC(=O)C1CCC1,2.50698,1.2013,0.89613,2.1967,81.36,-0.2417,-0.0206,0.2211,1323.9734,0.157284,-385.86366,-385.854224,-385.85328,-385.899377,34.12,-1896.442012075,-1907.4083593591,-1918.077267377,-1769.599852851
gdb_35380,C#CC1CC2C3OC2C13,4.05672,1.28675,1.16356,1.7184,76.99,-0.2318,0.0459,0.2776,1065.7626,0.136461,-384.594896,-384.587827,-384.586883,-384.626447,28.591,-1728.1328031131,-1738.8073587121,-1748.29027472,-1612.0474031671
gdb_119209,CNCC1(NC1C)C#N,2.00228,1.21837,0.86216,2.9278,81.85,-0.229,0.016,0.245,1421.4682,0.17023,-399.306609,-399.296416,-399.295471,-399.342183,36.187,-1864.574595019,-1875.9532157161,-1887.21449223,-1730.288924037
gdb_91987,NC1CC2CN2C1C#N,2.54956,1.6345,1.23928,3.5859,74.65,-0.2347,0.0205,0.2552,1038.5168,0.150029,-398.112401,-398.104289,-398.103345,-398.145023,31.131,-1743.049947061,-1753.957308499,-1764.033220512,-1620.282831283
gdb_96873,CN=C1OC(C)CC1O,2.40912,1.37127,1.0819,1.5689,78.15,-0.2467,0.0202,0.2669,1218.3207,0.170523,-440.308315,-440.298788,-440.297844,-440.343252,34.704,-1889.844382449,-1901.64092414,-1912.902828163,-1755.263154728
gdb_15544,OC1C=CCC1C#N,2.87314,2.16678,1.49274,3.901,65.57,-0.267,-0.0053,0.2618,848.9116,0.120017,-362.684578,-362.677339,-362.676394,-362.716247,26.99,-1539.652944855,-1548.4424634181,-1556.739387416,-1439.146083343
gdb_88638,CC1CC1N1CC(=O)C1,3.85531,0.9524,0.85846,2.6547,80.79,-0.2139,-0.0226,0.1913,1389.0484,0.16948,-403.116509,-403.107521,-403.106576,-403.150723,33.676,-1906.160243958,-1918.2956405091,-1929.556917023,-1771.3813509021
gdb_112194,CCC1NC(=O)C11CO1,2.51928,1.28831,0.94622,4.364,73.56,-0.247,0.0108,0.2578,1263.5372,0.146349,-439.083191,-439.074162,-439.073218,-439.117349,32.77,-1748.919666247,-1759.251601932,-1769.327513945,-1627.220570787
gdb_27431,NC1=CC(=N)C=NC=N1,2.57834,1.66757,1.06745,1.8203,83.69,-0.213,-0.077,0.1361,1074.9897,0.114859,-413.000398,-412.992811,-412.991867,-413.032417,29.221,-1524.505505104,-1533.076023026,-1541.372947024,-1421.108337138
gdb_9966,COC1(C)C(C)C1C,2.38275,1.73041,1.54273,1.022,78.73,-0.2331,0.0794,0.3125,1036.8086,0.197597,-350.19082,-350.180765,-350.179821,-350.224801,36.751,-2004.900667635,-2018.143617571,-2030.592141113,-1859.354347648
gdb_97494,CCC#CC(=O)C#CC,2.29277,0.7202,0.55368,4.2766,92.82,-0.2529,-0.0659,0.187,1991.1016,0.13231,-384.658661,-384.647769,-384.646824,-384.699487,35.433,-1768.145914498,-1776.4215031901,-1785.903791689,-1657.880660527
gdb_12891,OC1C2CCCC12O,2.62262,2.19213,1.75262,1.0586,66.8,-0.2423,0.067,0.3094,848.0336,0.154562,-384.931463,-384.923807,-384.922862,-384.962797,30.059,-1706.1612029871,-1717.354708529,-1727.430620542,-1585.4397665491
gdb_66436,CC12C3C1C1(O)C3C21O,2.60833,1.70688,1.36135,1.7034,72.03,-0.2131,0.0579,0.271,994.6122,0.133192,-421.706769,-421.698455,-421.697511,-421.738998,32.57,-1661.6582647071,-1671.5509440921,-1681.0338601001,-1545.742292191
gdb_4610,c1cc(=O)occ1N,5.65405,1.57235,1.23269,5.4795,65.07,-0.2102,-0.0553,0.1549,904.2327,0.096926,-398.649863,-398.643168,-398.642223,-398.680613,25.444,-1381.535737071,-1388.888887533,-1395.999819521,-1293.567132888
gdb_103168,CC1CC(C)C1(O)CO,1.97901,1.47964,1.07808,2.2849,81.89,-0.2455,0.0586,0.3041,1262.1018,0.203726,-425.422646,-425.412152,-425.411208,-425.457562,39.582,-2109.8496653581,-2123.7056915871,-2136.746583625,-1955.5069242091
gdb_132938,FC1=COC(=N)NC1=N,3.22094,1.42579,0.98831,2.7179,66.45,-0.2473,-0.0429,0.2044,1072.8543,0.090385,-494.055698,-494.048448,-494.047504,-494.087757,27.359,-1338.242008634,-1345.246264092,-1352.35719608,-1248.124186126
gdb_36437,N#CCC1CC2OCC12,4.11129,0.97833,0.91174,3.8932,75.39,-0.2553,0.0311,0.2864,1286.6824,0.148554,-401.925414,-401.917325,-401.916381,-401.959286,29.841,-1786.589031517,-1797.5114531711,-1807.587365184,-1664.9664921551
gdb_124022,c1c2c(n[nH]1)N=CNC2,3.76349,1.65179,1.15619,4.9552,74.04,-0.1942,0.0089,0.2031,982.078,0.117899,-413.021604,-413.014807,-413.013863,-413.053194,26.069,-1537.812460958,-1546.87871099,-1555.175634988,-1434.146091631
gdb_71729,CC12CC3C4C3C1(O)C24,2.57794,2.01779,1.48387,1.3003,77.54,-0.2159,0.073,0.2889,948.0675,0.159696,-385.846432,-385.838921,-385.837977,-385.87769,31.156,-1885.6312870231,-1897.8055891321,-1908.47449715,-1755.991065168
gdb_116685,COC=NC1(CC1)C#N,2.96839,0.96357,0.77533,1.9624,79.95,-0.2483,0.0035,0.2518,1472.9465,0.134125,-418.000271,-417.990739,-417.989795,-418.035699,33.137,-1684.958301386,-1694.0860473,-1703.568963308,-1570.6895399951
gdb_65863,CC1(CCC(=N)O1)C=O,2.70123,1.28707,1.17836,2.4248,73.61,-0.2554,-0.0417,0.2137,1134.5793,0.146491,-439.125332,-439.116543,-439.115599,-439.159237,32.428,-1775.3635230161,-1785.846060861,-1795.921972874,-1653.5056677791
gdb_52865,CC#CC1(CC1)C(=O)N,2.70461,1.08478,0.82804,3.6864,83.09,-0.2379,0.0305,0.2685,1408.5507,0.145846,-401.957396,-401.947237,-401.946293,-401.994223,35.821,-1806.6580243551,-1816.2815023791,-1826.357414392,-1686.8897740881
gdb_65248,CC1(CC1)C1CCC=C1,3.08187,1.21934,1.01504,0.2988,90.82,-0.2354,0.0263,0.2618,1282.0139,0.206587,-351.15958,-351.150666,-351.149722,-351.193228,35.102,-2218.12508829,-2232.9738337571,-2246.014725795,-2063.498713073
gdb_52276,N=COCC1COC1=O,3.39141,1.03518,0.82883,4.1119,67.02,-0.2684,-0.0061,0.2623,1323.6528,0.123887,-475.034193,-475.025543,-475.024598,-475.06909,29.824,-1581.8397474161,-1590.631776015,-1599.521068509,-1473.7193192071
gdb_2897,C1COC(O1)C#N,5.08928,2.30726,2.09871,3.6235,49.58,-0.2937,0.0129,0.3066,639.2745,0.091185,-360.512793,-360.506476,-360.505532,-360.544254,21.184,-1199.371129389,-1206.072298,-1212.591489001,-1120.97580251
gdb_34758,N#CC1C2C3CCN2C13,4.90831,1.22209,1.11333,3.721,76.66,-0.2549,0.0225,0.2773,1085.7888,0.138834,-380.827017,-380.820262,-380.819317,-380.858184,26.979,-1712.915709863,-1723.7866757791,-1733.268964278,-1596.229156295
gdb_56684,CC1(COC1)C(O)C#N,2.14182,1.56707,1.11463,3.5623,71.18,-0.2609,0.0028,0.2637,1125.9739,0.145921,-439.066076,-439.056613,-439.055669,-439.101052,33.827,-1738.1798497121,-1748.2394464911,-1758.315358504,-1616.994056614
gdb_61841,CN1CC1C(O)CC=O,3.3864,0.81053,0.73862,2.2529,77.27,-0.2341,-0.0232,0.211,1569.1683,0.167737,-440.251386,-440.241121,-440.240177,-440.287631,36.238,-1854.1209225881,-1865.4543626371,-1876.71626666,-1720.360476639
gdb_117746,CCCC(C=O)(C=O)O,2.20028,1.08868,0.90024,1.0499,73.86,-0.2602,-0.0664,0.1938,1387.5275,0.154827,-460.184996,-460.174602,-460.173658,-460.22096,36.489,-1824.7315385731,-1835.095477217,-1845.764385235,-1697.532326728
gdb_7073,CC(CC=O)CC#C,6.38615,0.85495,0.80059,2.2213,74.83,-0.2523,-0.0255,0.2268,1387.8874,0.150053,-347.786087,-347.77656,-347.775616,-347.821021,33.451,-1751.612307366,-1761.6323710781,-1771.7089106,-1633.405927
gdb_104468,CC1N(C)C1(CO)C=O,2.2345,1.28371,1.13227,3.2516,77.0,-0.2353,-0.0325,0.2028,1216.0585,0.168302,-440.259636,-440.249455,-440.248511,-440.294666,36.719,-1859.297871838,-1870.6840226431,-1881.945926666,-1724.775002454
gdb_38295,C1C2CC1C1N=COC21,3.51036,1.78018,1.56778,1.7648,73.67,-0.2467,0.0223,0.269,890.1706,0.152514,-401.955561,-401.949545,-401.948601,-401.985705,25.642,-1805.50654534,-1817.7297931511,-1827.805705164,-1681.5446524261
gdb_14052,C1CCC2(C1)COC2,4.21944,1.53281,1.43282,2.0159,73.45,-0.2412,0.0653,0.3065,963.2838,0.179191,-348.998917,-348.991346,-348.990402,-349.031693,28.451,-1884.822427922,-1897.847004726,-1909.109536258,-1751.890921362
gdb_35978,N#CC1CNCCOC1,3.16381,1.15289,0.9183,3.6104,76.37,-0.233,0.0311,0.2641,1262.9183,0.162005,-419.207201,-419.198733,-419.197788,-419.240594,31.696,-1814.466118842,-1826.03863982,-1836.706920329,-1685.549414864
gdb_130808,c1c(nno1)C#CC=O,8.14619,0.66218,0.6124,1.2545,76.19,-0.2763,-0.0915,0.1847,1629.3127,0.064173,-451.494202,-451.486478,-451.485533,-451.527765,25.986,-1231.747456244,-1236.6777944571,-1242.602106926,-1156.165252212
gdb_57686,CC(C)(C#C)NCC#N,2.94648,0.8639,0.78672,4.3641,82.7,-0.2492,0.0175,0.2667,1503.5428,0.156099,-382.035735,-382.025241,-382.024297,-382.071566,37.974,-1843.545513411,-1853.847328664,-1864.516236682,-1716.4147000471
gdb_47867,N=C1OCCCNC1=O,2.33988,1.71341,1.14253,5.9463,70.68,-0.2467,-0.0259,0.2209,1072.7258,0.137742,-455.172028,-455.163863,-455.162919,-455.205219,30.366,-1656.0615119361,-1666.0464351441,-1675.529351152,-1540.1329892401
gdb_21008,Cn1cc(nn1)C#N,7.49932,1.31924,1.12995,6.9384,64.34,-0.2779,-0.0359,0.242,973.7785,0.085311,-373.715586,-373.708666,-373.707722,-373.74731,23.817,-1249.974082658,-1256.296863342,-1262.815426834,-1168.889879714
gdb_90218,OC1CC23NC4C2OC134,3.06198,1.85645,1.63259,2.6662,68.51,-0.2216,0.0428,0.2643,860.5743,0.124099,-437.693503,-437.686832,-437.685888,-437.724236,27.617,-1504.7295589691,-1514.764055388,-1523.653975391,-1394.2522069561
gdb_7895,CC1CC(=O)C(=N)O1,3.55794,1.81397,1.25726,4.7894,64.15,-0.2566,-0.0669,0.1897,935.8436,0.118697,-399.836216,-399.828816,-399.827872,-399.868219,27.21,-1498.1313018341,-1506.819163939,-1515.116715446,-1397.578004656
gdb_129667,NC1=C(N=NN1)C1CO1,3.23867,1.41854,1.05293,4.1906,68.1,-0.2166,0.0091,0.2257,1080.8574,0.114477,-450.095555,-450.087884,-450.08694,-450.128076,28.661,-1447.541526254,-1456.058705911,-1464.355629909,-1344.203344134
gdb_36989,C(OC1CCC1)C1CO1,6.08207,0.65881,0.62208,2.4381,80.57,-0.2495,0.0816,0.3311,1820.0152,0.181649,-424.17949,-424.170307,-424.169362,-424.214982,33.27,-1957.6097068681,-1970.5112919081,-1982.365564427,-1816.999372675
gdb_28601,OC1=CC=C(N1)C1CN1,4.66205,0.98143,0.85022,2.5383,76.31,-0.1842,0.0486,0.2328,1322.9773,0.137608,-418.008187,-417.999871,-417.998927,-418.041976,31.17,-1689.9256626301,-1699.816459488,-1709.299375496,-1574.6284139881
gdb_28649,c1cc(ncc1N)C#N,5.77252,1.01811,0.86593,7.7586,82.94,-0.2328,-0.0462,0.1866,1239.9167,0.103749,-395.80471,-395.79731,-395.796366,-395.836491,28.257,-1550.65631517,-1558.45625204,-1566.160180033,-1454.103387867
gdb_130871,c1c(c(=O)onn1)C=O,2.85152,1.55369,1.00571,1.5836,61.48,-0.2846,-0.1468,0.1378,1037.2166,0.063924,-488.659917,-488.652555,-488.65161,-488.692378,25.667,-1199.059257416,-1204.216126378,-1210.140438847,-1122.529514794
gdb_101046,CC(CO)C1(CC1)C#N,2.18354,1.26447,0.93014,3.133,79.3,-0.2698,0.0335,0.3033,1308.1173,0.170041,-403.148457,-403.138672,-403.137728,-403.18309,36.279,-1926.2079014901,-1937.843173368,-1949.105077391,-1791.691934705
gdb_46845,O=C1NCC2OC1C=C2,2.85469,1.86933,1.4983,3.8872,68.3,-0.2295,-0.012,0.2175,897.5352,0.127561,-437.917488,-437.91079,-437.909846,-437.948472,26.861,-1645.282162334,-1655.29971601,-1664.189636013,-1534.96231508
gdb_7723,C1CC(=O)CC(=O)C1,3.12159,1.89782,1.30393,3.6605,65.74,-0.2464,-0.0357,0.2106,920.0704,0.131052,-383.798038,-383.79084,-383.789896,-383.829851,26.987,-1622.7784345761,-1632.482233752,-1641.372781264,-1515.728536721
gdb_74730,CC1=CC2CC11COC21,2.30528,2.12705,1.50313,1.8265,80.98,-0.2168,0.0122,0.229,958.4314,0.159406,-385.765081,-385.757712,-385.756768,-385.796428,30.323,-1834.5828023641,-1846.8462107511,-1857.515118769,-1704.9984288101
gdb_64160,CC1(C)CCC1(N)C#N,2.15728,1.47221,1.36264,4.1983,82.32,-0.2513,0.0272,0.2785,1118.8218,0.1817,-383.277246,-383.267447,-383.266503,-383.31094,37.679,-1994.7532195961,-2007.2682590921,-2019.12315912,-1852.9104577271
gdb_116931,CCCC#CC1COC1,7.23685,0.48513,0.4788,2.0922,89.78,-0.2454,0.047,0.2924,2354.0081,0.181428,-387.047014,-387.036752,-387.035808,-387.085065,35.386,-2011.1556773471,-2023.3808076851,-2035.235707713,-1872.4071623571
gdb_23042,CC(=NO)C1C(O)C1O,2.40795,1.21938,1.14474,2.519,72.7,-0.2268,-0.0154,0.2114,1183.6547,0.144436,-476.158437,-476.1487,-476.147755,-476.193116,35.932,-1659.461355698,-1669.3483875021,-1679.423672006,-1537.833168755
gdb_125946,CC1CCC2=C1N=NO2,2.8892,1.61532,1.09209,4.2366,74.81,-0.2466,-0.0358,0.2108,1083.3121,0.136739,-417.999179,-417.991368,-417.990424,-418.031566,29.294,-1684.2730615581,-1694.4807504611,-1703.9636664691,-1568.0960452981
gdb_38857,C1C2CC3CCC2C1O3,2.65983,1.92128,1.80271,1.4521,79.94,-0.2291,0.0774,0.3064,915.7169,0.187806,-387.10126,-387.094754,-387.093809,-387.131686,28.342,-2045.1955305611,-2059.7775847031,-2071.631857222,-1901.6622594461
gdb_101851,OCC(O)CCN1CC1,5.12202,0.59439,0.55583,1.9821,79.84,-0.2367,0.0621,0.2988,1991.0274,0.193,-441.443356,-441.433149,-441.432204,-441.47957,37.178,-1974.2412054041,-1987.3881464631,-1999.835414987,-1827.090344904
gdb_36279,N#CCN1C2C3OC3C12,4.74345,1.05251,0.98373,5.5551,69.15,-0.2469,0.021,0.2679,1170.4532,0.111711,-416.70166,-416.694251,-416.693307,-416.734282,28.0,-1497.919831301,-1506.602673334,-1514.899597332,-1395.261241428
gdb_7066,C(C#N)C(CC#N)O,6.84158,0.91971,0.857,4.9218,62.83,-0.3101,-0.0045,0.3056,1246.1029,0.105973,-378.744404,-378.735836,-378.734892,-378.778189,29.289,-1428.590126945,-1435.6565057941,-1443.361061296,-1335.7884484441
gdb_131582,C(C#Cc1nnon1)O,7.53874,0.65406,0.60412,4.4817,69.69,-0.2749,-0.0799,0.195,1690.2258,0.075719,-468.701456,-468.693245,-468.6923,-468.736419,27.418,-1212.8544152721,-1218.3670818371,-1224.884390311,-1131.157136035
gdb_133687,CC(CC(F)(F)F)C=O,2.52204,1.07298,0.90107,3.5277,58.51,-0.2569,-0.0271,0.2297,1279.896,0.118278,-569.413637,-569.404257,-569.403313,-569.448993,32.783,-1541.8504813731,-1550.184428402,-1559.0743484051,-1434.331834295
gdb_94905,CC1CCC2C(C#C)C12,2.04497,1.65625,1.34672,0.8735,87.68,-0.238,0.0485,0.2865,1104.7735,0.18335,-349.930119,-349.921512,-349.920568,-349.962871,34.259,-2074.478865555,-2087.7431507971,-2099.598050825,-1932.6612040461
gdb_77658,CC1C2(C)COC12C=O,2.1357,1.42927,1.25752,4.6223,78.83,-0.2417,-0.0256,0.2161,1144.0293,0.156806,-423.001145,-422.991925,-422.990981,-423.034906,33.908,-1846.0392341771,-1857.140495896,-1867.809403914,-1717.713643677
gdb_114376,COC1CN2C(C=O)C12,2.34664,1.60671,1.23165,2.341,72.52,-0.2421,-0.0266,0.2155,1074.944,0.146217,-439.023877,-439.01518,-439.014236,-439.057718,31.366,-1711.6995974211,-1722.2398660941,-1732.315778107,-1589.8015816081
gdb_12997,OC12CC1COC2=N,2.81964,2.7078,1.6438,2.3747,62.44,-0.2467,0.0169,0.2635,783.4389,0.11985,-399.802033,-399.795191,-399.794247,-399.832777,26.561,-1476.6811616871,-1485.7191738141,-1494.016725321,-1375.337830678
gdb_126302,CCc1cc(n[nH]1)CO,3.83168,0.87186,0.78203,3.4886,79.31,-0.2356,0.0209,0.2565,1514.6861,0.160305,-419.233106,-419.223694,-419.22275,-419.269011,33.591,-1830.7217394871,-1841.7018919691,-1852.3707999871,-1703.381338117
gdb_102824,COC(CC=O)C1CN1,2.60794,0.98674,0.76925,2.4458,76.92,-0.2538,-0.0284,0.2254,1483.4234,0.168166,-440.245834,-440.235671,-440.234726,-440.282244,35.237,-1850.6369926201,-1862.0344385871,-1873.295715101,-1716.9800856561
gdb_128864,c1c(con1)C#CC#N,9.59893,0.66074,0.61819,2.6085,81.45,-0.2721,-0.0763,0.1958,1607.9879,0.06692,-414.387557,-414.380405,-414.379461,-414.420061,25.15,-1301.5026117021,-1306.7925125721,-1312.71745255,-1225.511899311
gdb_21584,c1c(nnc(n1)O)N,6.05196,1.64379,1.2943,4.3305,60.81,-0.2284,-0.0673,0.1611,857.1968,0.085761,-410.860843,-410.854421,-410.853477,-410.891253,24.529,-1204.448304708,-1211.082957365,-1217.601520857,-1122.283531266
gdb_32760,C[NH2+]CC1=C([O-])C=CO1,3.32714,0.70261,0.59762,4.2123,79.13,-0.2402,-0.0694,0.1708,1857.5378,0.144376,-439.090673,-439.079957,-439.079012,-439.129608,35.598,-1753.614688585,-1762.888016587,-1772.963301091,-1634.9132036181
gdb_14466,OC12CC3CC1C2C3,3.6797,2.11263,2.08899,1.3539,69.61,-0.2372,0.0824,0.3196,763.5809,0.157027,-347.813601,-347.807465,-347.806521,-347.843266,26.336,-1768.877589992,-1781.025536723,-1791.1020762449,-1647.364864705
gdb_99779,CCC(C(C)O)C1CC1,1.83764,1.23688,0.8984,1.3541,88.71,-0.2532,0.0757,0.3289,1467.6346,0.227143,-389.482782,-389.471755,-389.470811,-389.518965,40.989,-2283.918779431,-2299.21807636,-2313.444960408,-2117.256154085
gdb_123873,c1c(nn[nH]1)N2CCC2,5.11646,1.08622,0.92494,4.0012,76.08,-0.1964,0.0074,0.2037,1231.9923,0.138866,-414.161481,-414.153932,-414.152988,-414.194216,28.011,-1625.243917437,-1635.615386189,-1645.098302197,-1508.925084143
gdb_93220,CC1CC(C)C(=O)CO1,2.67297,1.2967,0.93101,2.8719,79.24,-0.2297,-0.0199,0.2098,1297.7058,0.181728,-424.262344,-424.253041,-424.252097,-424.296331,34.959,-2009.6013375541,-2022.4276215141,-2034.282521542,-1868.0466023161
gdb_33629,C#CC12C3CC1=CCN23,3.14196,1.583,1.39872,1.4007,83.35,-0.2187,-0.0524,0.1663,969.2386,0.123613,-363.449229,-363.442069,-363.441125,-363.480486,29.03,-1624.7971310291,-1634.5260305651,-1643.415950568,-1515.1606410761
gdb_131869,c1c(cn[nH]1)OCCO,5.48885,0.78253,0.71656,1.7861,71.1,-0.2165,0.0184,0.2349,1529.3269,0.137357,-455.140308,-455.131802,-455.130858,-455.174679,30.785,-1636.1569264561,-1645.927869095,-1655.410785103,-1520.96886438
gdb_126,C#CCCO,26.63096,2.28907,2.16465,1.3892,44.05,-0.2624,0.0549,0.3174,542.7424,0.089329,-231.10631,-231.100171,-231.099227,-231.135302,20.716,-1037.275514545,-1043.199827014,-1049.127277028,-969.46375446
gdb_32036,COc1cccc(=O)[nH]1,2.85945,1.38881,0.94044,4.2365,77.58,-0.2004,-0.0227,0.1778,1190.261,0.12576,-437.950021,-437.942142,-437.941198,-437.982685,29.656,-1665.6969126311,-1674.9733781781,-1683.863298181,-1556.431280497
gdb_101043,OCC(O)C1(CO)CN1,2.36164,1.09613,0.97099,3.0293,70.72,-0.256,0.0542,0.3102,1315.3018,0.170327,-477.374236,-477.364403,-477.363458,-477.409169,36.537,-1794.5345504751,-1806.138446903,-1817.399723417,-1659.6947890461
gdb_70650,NC12CC1CNC2C#N,2.24121,1.61882,1.30155,5.141,74.39,-0.237,0.0269,0.2639,1052.4264,0.149808,-398.112396,-398.103958,-398.103014,-398.145673,31.892,-1743.046809516,-1753.74960302,-1763.825515033,-1620.690712133
gdb_86745,CC1CC(C=C1)N1CC1,4.08861,0.97269,0.85908,0.9886,89.14,-0.2279,0.0237,0.2516,1428.7336,0.194906,-367.193728,-367.184892,-367.183948,-367.227728,33.901,-2090.9490942781,-2104.9576051941,-2117.405501227,-1942.9209761961
gdb_72483,CC12CCC(C1)COC2,2.44077,1.73166,1.44058,1.2548,83.93,-0.2443,0.0781,0.3224,1052.7475,0.209189,-388.320217,-388.312345,-388.3114,-388.35187,32.821,-2182.2503987601,-2197.7523810961,-2210.792645625,-2026.1161194161
gdb_95947,CC1OCOC1(C)C=O,2.15856,1.50565,1.40057,2.3243,70.97,-0.2446,-0.0304,0.2142,1074.3967,0.156876,-460.176411,-460.167038,-460.166094,-460.210741,33.914,-1819.3443738081,-1830.348999141,-1841.017907159,-1691.119812257
gdb_109260,CCC1=CCC2CCC12,2.79102,1.28186,1.01954,0.1889,91.46,-0.224,0.0321,0.256,1290.8616,0.207605,-351.169292,-351.160576,-351.159632,-351.202948,33.903,-2224.219455698,-2239.1924479471,-2252.233339985,-2069.5981005531
gdb_119893,COCC1=NCCCO1,4.32577,0.88693,0.76347,2.1078,78.29,-0.2383,0.0329,0.2711,1532.2942,0.171171,-440.286774,-440.277568,-440.276624,-440.321653,32.821,-1876.32721108,-1888.32518316,-1899.587087183,-1741.709587837
gdb_37609,C1C2C3C4C1C1C2C3C41,2.96826,2.44874,2.2112,0.0959,79.51,-0.25,0.0791,0.3291,772.1234,0.164174,-348.70528,-348.70015,-348.699206,-348.734312,24.325,-1933.7329894181,-1947.4020179651,-1958.070925983,-1802.951956201
gdb_115652,COC1COC11COC1,2.77067,1.26665,1.01856,3.3651,71.87,-0.246,0.0633,0.3093,1223.4185,0.157793,-460.103299,-460.094367,-460.093423,-460.137835,31.841,-1773.4659358001,-1784.747292602,-1795.41620062,-1645.370641103
gdb_106347,COC12CC(C1)(C2)C=O,4.99126,0.93423,0.90777,3.4141,78.34,-0.2507,-0.0277,0.223,1325.4764,0.15784,-422.97825,-422.969452,-422.968508,-423.012272,32.387,-1831.6724156221,-1843.038486139,-1853.707394157,-1703.510604971
gdb_59876,CC(C)CC(=O)C1CC1,3.96996,0.76907,0.7232,2.4167,87.73,-0.2414,-0.0084,0.233,1702.5771,0.203652,-388.313664,-388.303213,-388.302269,-388.350099,38.186,-2178.1383322831,-2192.0219689081,-2205.062860946,-2025.0048009771
gdb_119088,CCOC1(CCC1)CO,2.16985,1.21445,0.93725,2.0777,82.12,-0.2477,0.0795,0.3272,1389.4839,0.204452,-425.410491,-425.40033,-425.399386,-425.445934,37.73,-2102.222293463,-2116.2872801891,-2129.328172227,-1948.210249557
gdb_99161,CCC(=O)CC1CCC1,4.79351,0.70881,0.66741,2.3327,86.61,-0.2398,-0.0061,0.2337,1795.7133,0.204151,-388.310501,-388.300205,-388.299261,-388.347595,36.868,-2176.153521316,-2190.134421836,-2203.175313874,-2023.433518441
gdb_130149,C(C=O)c1[nH]nc(n1)N,4.68972,0.87535,0.80391,2.4745,69.21,-0.218,-0.0351,0.1829,1378.9688,0.11371,-450.164655,-450.156202,-450.155258,-450.199491,29.947,-1490.902398154,-1498.928865773,-1507.225789771,-1389.016899369
gdb_39873,C1OC11C2CC3CC1C23,3.3276,1.58718,1.43772,1.8674,78.15,-0.2518,0.073,0.3248,974.9498,0.160939,-385.824372,-385.817576,-385.816632,-385.855296,28.389,-1871.788438483,-1884.411409527,-1895.080317545,-1741.938628622
gdb_81481,CC1C2CC1C1OCC21,3.05738,1.51687,1.41576,1.7271,80.91,-0.2427,0.0857,0.3283,1037.1621,0.185604,-387.05784,-387.050658,-387.049714,-387.089017,30.047,-2017.9490897811,-2032.1069478391,-2043.961847867,-1874.8870779251
gdb_5857,CC#CCC(C)(C)C,4.06697,0.9551,0.94357,0.1924,86.93,-0.2408,0.0571,0.2979,1402.8308,0.196653,-313.065323,-313.054593,-313.053649,-313.101962,38.343,-2062.826023425,-2075.6460322951,-2088.094555837,-1919.2036460321
gdb_6819,CC1(O)CCC1C#N,2.9623,1.74145,1.44663,4.4082,68.6,-0.2763,0.0279,0.3042,928.393,0.141108,-363.874681,-363.866298,-363.865354,-363.907211,31.018,-1658.6016683681,-1668.450422123,-1677.93396564,-1545.264130333
gdb_61919,CC(CCC#N)N1CC1,3.33127,0.77891,0.69558,5.2015,84.47,-0.2413,0.0446,0.2858,1653.6722,0.181681,-383.258596,-383.248656,-383.247712,-383.294521,35.872,-1983.050176746,-1995.476737473,-2007.331637501,-1842.607387456
gdb_107232,CC12CN1C1CC21CO,2.88831,1.44167,1.11614,2.5908,78.61,-0.2108,0.0675,0.2783,1138.6237,0.169777,-403.056523,-403.047631,-403.046687,-403.089852,34.265,-1868.5184890841,-1880.7141264991,-1891.976030522,-1733.184250563
gdb_79600,OC1C2C3NC3(C=O)C12,2.33436,1.90137,1.27938,4.4313,69.34,-0.2454,-0.0213,0.2241,979.7304,0.124008,-437.822129,-437.814399,-437.813454,-437.854411,29.397,-1585.4435316031,-1594.813495991,-1603.702788485,-1475.9381910311
gdb_117211,COCC(=O)C1(CC1)O,3.65022,0.90567,0.77955,3.1678,74.19,-0.239,-0.0131,0.2259,1496.8562,0.155601,-460.14494,-460.134953,-460.134008,-460.180466,35.73,-1799.5960380691,-1810.215372876,-1820.8836533851,-1672.1219772821
gdb_75122,CC1=CNC(=O)OCC1,3.3323,1.23211,0.94866,4.3169,77.24,-0.2168,0.009,0.2258,1231.2566,0.149355,-439.140155,-439.131844,-439.1309,-439.173192,31.36,-1784.665088923,-1795.44757607,-1805.523488083,-1662.262555874
gdb_109038,CCC1=CC2CC2C1C,2.83556,1.27116,1.01167,0.2768,91.57,-0.2155,0.0276,0.243,1292.3256,0.206398,-351.165595,-351.156446,-351.155502,-351.199279,35.685,-2221.899554925,-2236.6008357771,-2249.641727815,-2067.295770032
gdb_116800,CC(=O)CCN=COC,5.98757,0.49864,0.48298,3.0343,82.11,-0.2382,-0.0082,0.23,2283.9553,0.166658,-440.300413,-440.28918,-440.288236,-440.33953,36.99,-1884.885806331,-1895.6118176681,-1906.873721691,-1752.92756623
gdb_40843,C1CC1N=C2CN=CN2,5.6265,0.85214,0.78991,3.0795,84.08,-0.2135,-0.0011,0.2123,1455.0214,0.148634,-398.13378,-398.125371,-398.124427,-398.168209,30.872,-1756.465461972,-1767.186453237,-1777.26236525,-1634.832254957
gdb_51292,O=CNC1=NCC2CN12,4.13994,1.16089,0.97566,4.407,72.55,-0.2435,-0.0163,0.2272,1178.9988,0.12621,-434.074632,-434.06704,-434.066095,-434.107362,28.141,-1583.016326791,-1592.472259912,-1601.361552406,-1473.431920085
gdb_67161,CC12C3CC1C(=N)OC23,2.88361,1.55529,1.48413,3.2118,76.67,-0.2416,0.0269,0.2685,991.4013,0.149441,-401.939577,-401.932261,-401.931316,-401.971081,29.29,-1795.4764414841,-1806.8839275951,-1816.959212099,-1672.3679608101
gdb_133193,CC1=NNC(=N)C(F)=C1,3.08002,1.37411,0.95582,2.9261,75.24,-0.2129,-0.0482,0.1647,1157.0746,0.113028,-458.107719,-458.099885,-458.098941,-458.140125,29.557,-1507.218887172,-1515.634410371,-1523.931334369,-1404.203872187
gdb_101711,CC1CC1CC(O)CO,3.95999,0.71363,0.65836,2.9352,82.49,-0.2533,0.074,0.3273,1771.0974,0.204441,-425.411385,-425.400821,-425.399877,-425.447292,39.069,-2102.7832865091,-2116.5953871081,-2129.636279146,-1949.0624067791
gdb_44564,N=C1OC2C3CN3CC12,3.22123,1.58791,1.42122,1.748,71.55,-0.2413,0.0174,0.2587,952.9237,0.138882,-417.981541,-417.974785,-417.973841,-418.01283,27.091,-1673.205057816,-1684.074768714,-1693.557684722,-1556.339036674
gdb_32875,Cc1c[nH]c(n1)COC,6.19381,0.79756,0.71761,2.8922,80.25,-0.2056,0.0416,0.2472,1602.5377,0.159261,-419.244779,-419.235232,-419.234288,-419.280422,33.421,-1838.046652044,-1848.9420908111,-1859.610998829,-1710.541843316
gdb_36990,C1CC1COC2COC2,5.09941,0.67707,0.66755,2.2704,79.76,-0.2456,0.0726,0.3182,1752.4612,0.181793,-424.17477,-424.16547,-424.164526,-424.2107,33.219,-1954.6478643881,-1967.4760308751,-1979.3309309031,-1814.312379137
gdb_133046,CNc1cnc(cn1)F,5.10205,1.00553,0.8456,3.562,73.74,-0.2131,-0.0453,0.1678,1276.005,0.113483,-458.142539,-458.134691,-458.133747,-458.175262,28.813,-1529.068750552,-1537.475488625,-1545.772412623,-1426.25265592
gdb_128528,COC1=C(N=NO1)C#C,2.30175,1.38236,0.86839,2.1085,75.24,-0.2293,-0.0752,0.1541,1240.0612,0.085537,-452.713448,-452.704031,-452.703087,-452.748428,31.708,-1368.983674544,-1374.628745508,-1381.7396774961,-1280.9196889931
gdb_11201,[NH2+]=C1O[C-](C=O)C=C1,4.90416,1.51645,1.15933,5.2676,69.6,-0.2077,-0.0399,0.1678,954.3623,0.096207,-398.643887,-398.636929,-398.635985,-398.675032,25.802,-1377.7857432871,-1384.973858882,-1392.085418379,-1290.065005159
gdb_99134,CCC(=O)NC1CC1C,3.65595,0.84258,0.79121,3.1665,83.73,-0.2379,0.0317,0.2697,1584.3321,0.192654,-404.377962,-404.367348,-404.366404,-404.415046,37.854,-2069.881734621,-2082.773907026,-2095.221803059,-1923.5328306231
gdb_78580,CN1C2C3C(C#C)C2C13,5.15473,1.06984,1.02289,0.921,83.22,-0.2159,0.045,0.2609,1206.4522,0.146546,-364.673229,-364.665419,-364.664475,-364.705291,30.994,-1765.016527115,-1776.114651289,-1786.190563302,-1642.514220135
gdb_65364,NC1(CC1C1CN1)C#N,3.23796,0.95415,0.92445,1.6244,78.6,-0.2453,0.024,0.2694,1337.0799,0.148543,-398.092068,-398.083162,-398.082218,-398.126102,33.106,-1730.290806564,-1740.6999258561,-1750.775837869,-1608.409733494
gdb_11384,CCC1OC(=O)C=C1,4.19215,1.50673,1.18374,4.6756,67.35,-0.2674,-0.0432,0.2242,1009.4833,0.130861,-383.797688,-383.790269,-383.789325,-383.829654,27.335,-1622.5588064261,-1632.123926113,-1641.0144736251,-1515.604917448
gdb_32630,CCn1cnc(c1O)C,3.02967,1.27483,0.97406,2.956,78.93,-0.1903,0.0475,0.2377,1256.479,0.158814,-419.252293,-419.24251,-419.241566,-419.287636,34.624,-1842.76175467,-1853.509101313,-1864.178009331,-1715.068693242
gdb_37174,C1C2N1C1CC22CCC12,3.78983,1.61648,1.48333,1.5748,82.17,-0.2231,0.079,0.3021,959.2779,0.174501,-365.907996,-365.901653,-365.900709,-365.93811,28.395,-1911.992312604,-1925.7880979691,-1937.050001992,-1774.89665632
gdb_90118,CC1CC23CC(OC2)C13,2.91261,1.57534,1.40887,1.7143,83.18,-0.2285,0.0659,0.2944,1035.2235,0.184302,-386.99009,-386.982573,-386.981629,-387.02164,31.191,-1975.4353550311,-1989.3829975741,-2001.237897602,-1832.6074040321
gdb_54292,CC(=O)C1(CN1)C(N)=O,2.32929,1.59438,1.07908,1.9235,69.79,-0.2518,-0.0283,0.2235,1116.007,0.134989,-455.179357,-455.170115,-455.169171,-455.213773,33.663,-1660.660525397,-1669.969621412,-1679.45253742,-1545.500701226
gdb_65476,CC1(CC1)CC2(CC2)O,3.04243,1.07079,0.99621,1.389,85.72,-0.2349,0.0673,0.3022,1341.9172,0.203592,-388.262861,-388.252813,-388.251868,-388.2977,38.617,-2146.258992556,-2160.3955153081,-2173.435779837,-1992.1239568861
gdb_73789,CC1=C(C(=O)NCC1)C,2.11341,1.74342,0.99485,4.0278,83.73,-0.2355,-0.0228,0.2127,1210.3819,0.171511,-403.214685,-403.205297,-403.204353,-403.249299,34.378,-1967.766567542,-1979.650960493,-1990.912864516,-1833.2386780861
gdb_20867,CCCc1cnno1,6.93949,1.05836,0.97633,4.1829,67.53,-0.2678,-0.0339,0.2339,1192.996,0.130226,-379.912643,-379.904868,-379.903924,-379.945656,27.473,-1533.818993682,-1543.1600926561,-1552.050640168,-1427.1619164611
gdb_121938,CCCOC(C)C1CO1,3.74066,0.67097,0.60052,1.6829,83.37,-0.2523,0.0872,0.3395,1929.4716,0.202789,-425.401672,-425.390752,-425.389807,-425.439147,38.324,-2096.6882915921,-2110.2769989871,-2123.317263516,-1943.951345974
gdb_1137,CC1(CC(=O)O1)C,5.1632,2.0099,1.89504,4.3041,57.07,-0.2696,0.015,0.2846,734.218,0.123755,-345.698757,-345.691694,-345.69075,-345.729482,26.255,-1464.3267644951,-1473.226097133,-1481.524276149,-1365.7212552531
gdb_86241,CC1CC(C)C(O1)C=O,2.6606,1.18243,0.87807,3.1904,79.69,-0.2432,-0.0239,0.2193,1360.3509,0.180821,-424.255033,-424.245366,-424.244422,-424.290095,35.247,-2005.0136192551,-2017.6114899391,-2029.466389967,-1864.1334561921
gdb_68741,CC12CC1(C)C(=O)C=C2,2.51097,1.7158,1.23959,3.5457,81.56,-0.2346,-0.0485,0.1862,1063.2779,0.158624,-385.922807,-385.914151,-385.913206,-385.955592,33.231,-1933.557286898,-1945.0130912021,-1955.681371711,-1804.8752712861
gdb_10251,C(=N)N(C=N)C(=O)N,2.72066,2.09592,1.18389,1.687,63.23,-0.259,-0.024,0.235,942.6024,0.10853,-412.090474,-412.082683,-412.081739,-412.122873,28.108,-1348.201203973,-1355.753902297,-1363.458457799,-1253.91358416
gdb_88502,CN1CC1C1(CO1)C#C,2.36851,1.50427,1.15998,1.4852,78.32,-0.2267,0.0178,0.2446,1121.0679,0.145002,-401.849784,-401.840721,-401.839777,-401.883511,33.911,-1739.130525847,-1749.441753735,-1759.517665748,-1617.41699768
gdb_72292,OC12CN3CCOC1C23,3.10651,1.65304,1.35383,1.3866,70.52,-0.1997,0.073,0.2727,973.8381,0.149415,-439.018748,-439.011469,-439.010525,-439.050102,29.403,-1708.4811037601,-1719.911180195,-1729.987092208,-1585.022473064
gdb_95210,CC1CCN2CC2C1O,2.5252,1.5828,1.16364,2.1541,81.33,-0.2184,0.0619,0.2803,1137.7105,0.1959,-404.329321,-404.320744,-404.3198,-404.361991,34.383,-2039.359069352,-2053.5294775901,-2065.977373623,-1890.240340628
gdb_95907,CC1CCCC1(C)C#N,2.17818,1.46637,1.16869,4.1504,85.17,-0.3013,0.0428,0.344,1188.643,0.195106,-367.256832,-367.24735,-367.246406,-367.290677,36.059,-2130.547422214,-2144.1505623161,-2156.598458349,-1982.4220402371
gdb_90410,CC1OC2C(C)(O)C12C,2.23313,1.58175,1.30008,1.7998,78.59,-0.2251,0.0732,0.2983,1120.5972,0.179934,-424.19342,-424.183803,-424.182859,-424.226892,37.019,-1966.3509072381,-1978.980153372,-1990.8350534,-1824.4730048651
gdb_86275,CC1NC(C)C1(O)C#N,1.87245,1.60779,1.16603,2.7297,76.81,-0.2422,0.0118,0.2539,1164.3124,0.157721,-419.202473,-419.192775,-419.191831,-419.23658,35.902,-1811.49925629,-1822.299941198,-1832.968849216,-1683.030593738
gdb_63606,CC1(C)CC1C(=O)C#N,2.86783,1.05456,0.94914,4.5564,80.65,-0.286,-0.0821,0.2039,1309.4098,0.145366,-401.970581,-401.961059,-401.960115,-402.005081,34.607,-1814.93173052,-1824.9549317771,-1835.03084379,-1693.7032668101
gdb_54705,NC(=O)C1C2CC3C2N13,3.40308,1.47198,1.32546,2.6182,70.54,-0.2376,0.0314,0.2689,989.8856,0.137397,-417.970712,-417.963139,-417.962195,-418.003315,29.282,-1666.409762855,-1676.7667989,-1686.249714908,-1550.368288539
gdb_11108,CCC1CC(O1)=NC,4.60541,1.1619,0.99353,2.3292,75.41,-0.2446,0.0349,0.2795,1232.9533,0.164367,-365.070146,-365.061169,-365.060225,-365.104345,31.634,-1780.9150951391,-1792.1682140361,-1802.837749563,-1655.2539078531
gdb_35512,C#CC1OC2CCC1C2,3.07774,1.46319,1.37109,1.7492,79.78,-0.2419,0.0374,0.2792,1027.0036,0.161195,-385.868585,-385.861141,-385.860196,-385.900333,30.342,-1899.5324939,-1911.748839112,-1922.417119621,-1770.199751455
gdb_79191,OC1C2C3C(CN23)C1O,2.90713,1.71112,1.37021,2.4088,69.18,-0.2374,0.043,0.2805,961.2236,0.149874,-439.034907,-439.027722,-439.026778,-439.066237,29.426,-1718.621021691,-1730.1100839721,-1740.185995985,-1595.1473307791
gdb_51564,O=CCC1CC1C1CO1,3.75854,0.84412,0.76881,4.1366,76.86,-0.2419,-0.0158,0.2261,1489.8542,0.157579,-422.99539,-422.986295,-422.985351,-423.030542,32.559,-1842.4279198821,-1853.6076202261,-1864.276528244,-1714.9751944011
gdb_11165,N=C1COC(O1)C#C,4.13255,1.63407,1.43368,1.8403,60.53,-0.2735,0.0095,0.283,868.2547,0.095135,-398.56678,-398.55974,-398.558796,-398.598435,25.679,-1329.400406824,-1336.537066681,-1343.648626178,-1241.999698286
gdb_128036,CN=COc1ccno1,6.6836,0.79706,0.71635,0.7675,75.32,-0.2423,-0.0204,0.2219,1521.2141,0.111674,-453.926671,-453.91836,-453.917415,-453.961224,28.927,-1502.4404061371,-1510.556607543,-1518.852904032,-1400.737512471
gdb_33454,C#CC1(CC1)C1CCO1,2.78068,1.34316,1.04686,1.2175,81.63,-0.2425,0.0441,0.2866,1186.1764,0.158164,-385.824173,-385.815328,-385.814384,-385.85809,33.288,-1871.663564192,-1883.0007692951,-1893.669677313,-1743.6918887681
gdb_86025,OC1CC(O)(C=C1)C#C,3.46485,1.18374,1.12122,2.4555,76.01,-0.2535,-0.0119,0.2415,1131.5072,0.134493,-421.791243,-421.782557,-421.781613,-421.824263,33.729,-1714.6664599731,-1724.32570601,-1733.808622018,-1599.246847076
gdb_34316,N#CC12COC(CO1)C2,3.41247,1.47275,1.32118,3.8667,68.35,-0.2675,0.0074,0.2749,973.7611,0.126383,-437.891786,-437.884839,-437.883894,-437.923077,27.343,-1629.1539260161,-1639.015229951,-1647.904522445,-1519.026724025
gdb_10827,CC1CCC(=O)NC1,4.47763,1.43476,1.14359,3.939,71.94,-0.2337,0.0336,0.2673,1056.7934,0.167706,-365.12242,-365.114531,-365.113586,-365.154608,29.943,-1813.717500605,-1825.6533492941,-1836.322257312,-1686.7943927201
gdb_3881,c1c(n[nH]c1O)N,7.70286,2.05262,1.62457,2.5045,52.0,-0.1959,0.0546,0.2505,702.6858,0.092045,-356.709466,-356.702945,-356.702001,-356.739359,24.269,-1161.910097107,-1168.482626373,-1175.001817374,-1082.17064595
gdb_67939,CC12CC(=O)N1C=NC2,2.54086,1.7816,1.30409,3.0597,73.1,-0.2477,-0.0145,0.2332,996.4197,0.136882,-418.037184,-418.029564,-418.028619,-418.069317,29.288,-1708.1215411031,-1718.449084225,-1727.931372724,-1591.7851375571
gdb_113546,CCC1CC11OCC1O,2.95876,1.02824,0.95039,2.2873,80.06,-0.2245,0.0626,0.2872,1375.6273,0.180658,-424.18945,-424.17974,-424.178796,-424.224442,35.753,-1963.8596965081,-1976.430584305,-1988.285484333,-1822.9356078151
gdb_79933,CC1C2C=C3CCC3C12,2.79663,1.549,1.43075,0.4407,88.15,-0.2152,0.0192,0.2344,1045.8495,0.184801,-349.923096,-349.915473,-349.914529,-349.954706,31.468,-2070.071869848,-2083.9536239461,-2095.808523974,-1927.537593061
gdb_116818,COC=NCCNC=O,2.07759,1.16069,0.80171,2.5193,76.27,-0.2397,0.0196,0.2594,1435.5459,0.158199,-456.356935,-456.346691,-456.345747,-456.39322,34.895,-1771.7496986851,-1782.20713617,-1792.876044188,-1644.391727063
gdb_46784,O=C1CC2CC(C2)CN1,2.77507,1.56268,1.20599,3.8906,78.86,-0.2346,0.0393,0.2739,1076.8707,0.174441,-403.181117,-403.173322,-403.172377,-403.213959,30.461,-1946.70234543,-1959.586360218,-1970.847636732,-1811.062510026
gdb_17393,C1CC2(C1)CC1OC21,4.51925,1.6858,1.56511,1.8183,71.04,-0.2486,0.0833,0.3318,880.1613,0.154257,-347.751232,-347.744327,-347.743383,-347.78228,27.24,-1729.7404811711,-1741.4058734811,-1751.482413003,-1609.0956008311
gdb_117566,CCOC(C#C)C1CN1,1.84602,1.33068,0.86472,2.3625,81.7,-0.2408,0.0289,0.2697,1400.3025,0.168831,-403.075203,-403.065127,-403.064183,-403.110943,36.127,-1880.2403572041,-1891.6930239631,-1902.954927986,-1746.4190428821
gdb_112588,CCN1CC(C1)(C)C#N,3.3977,0.9188,0.85381,3.6419,84.74,-0.2311,0.0293,0.2605,1460.0051,0.18176,-383.269777,-383.260042,-383.259098,-383.304412,35.847,-1990.066354875,-2002.6215549471,-2014.476454975,-1848.814078975
gdb_101831,CC(CO)OCC1CC1,3.30599,0.74495,0.68881,2.2541,83.23,-0.2522,0.0809,0.3331,1751.134,0.204154,-425.403567,-425.393049,-425.392105,-425.440391,38.1,-2097.8774211471,-2111.7183871601,-2124.759279198,-1944.73196717
gdb_97496,CCC#CC(=O)C(=O)C,3.45476,0.76807,0.63573,1.7348,81.77,-0.2439,-0.0911,0.1528,1753.7966,0.131601,-421.835108,-421.824442,-421.823498,-421.87396,35.283,-1742.1921422581,-1750.608920475,-1760.091836483,-1630.4321618491
gdb_114476,OCC1OC2C3CC3C12,3.36789,1.28388,1.20393,2.8109,73.8,-0.2437,0.0551,0.2988,1099.5919,0.160337,-422.952451,-422.944785,-422.943841,-422.984807,30.455,-1815.4833109311,-1827.559721636,-1838.228629654,-1686.276070286
gdb_114881,COC1CC2CCC=C12,3.95615,1.06492,0.91159,1.1563,86.77,-0.2226,0.0203,0.2429,1348.7183,0.183238,-387.064397,-387.055857,-387.054913,-387.097812,32.575,-2022.063666294,-2035.36936713,-2047.224267158,-1880.40601958
gdb_11705,CC1CC2(NC12)C#C,5.90105,1.34119,1.22882,1.3078,77.1,-0.222,0.0323,0.2543,1014.1136,0.141521,-326.65347,-326.645694,-326.64475,-326.685133,30.058,-1656.4656277321,-1666.695906959,-1676.179450476,-1542.8400630661
gdb_80081,CC1C2C=CCC(=O)N12,2.24061,1.99372,1.36266,3.464,77.56,-0.2354,-0.002,0.2334,994.0374,0.148754,-401.968003,-401.960197,-401.959253,-402.000132,30.306,-1813.3140123181,-1824.4140190191,-1834.489931032,-1690.5977247691
gdb_130416,NCC1=NC(=N)N=NO1,2.40827,0.8402,0.63871,1.6852,66.23,-0.2391,-0.0444,0.1947,1635.3679,0.094935,-466.239611,-466.227677,-466.226733,-466.282355,35.716,-1389.333791414,-1394.286719951,-1401.990647944,-1298.788007768
gdb_52233,O=COCC1OC1C=O,4.72056,0.70899,0.68899,2.1853,64.77,-0.2793,-0.0603,0.2191,1568.0562,0.109168,-494.894193,-494.885135,-494.884191,-494.929968,30.34,-1506.2594259111,-1513.906878094,-1522.203802092,-1405.427514737
gdb_87021,CC1NC1(C#N)C(C)=O,2.1124,1.54874,1.05783,2.7718,74.92,-0.2774,-0.0461,0.2313,1169.7071,0.133772,-418.024297,-418.014779,-418.013835,-418.058761,33.844,-1700.03483262,-1709.17136366,-1718.654279668,-1585.161152553
gdb_67405,CC12C3CN1C2(C3)C#C,2.76012,1.55214,1.28914,2.0715,84.21,-0.23,0.0359,0.2659,1052.7554,0.146901,-364.720684,-364.712612,-364.711667,-364.752883,31.825,-1794.79496671,-1805.728683526,-1815.80396803,-1672.378628463
gdb_2880,C#CC1CCC=C1,6.59349,1.88541,1.58293,0.8494,68.09,-0.2439,0.0193,0.2632,782.1877,0.12556,-271.360631,-271.354023,-271.353079,-271.391083,25.015,-1525.501361887,-1534.687466138,-1542.985645154,-1427.236590032
gdb_52758,CC#CC(NC=O)C=O,1.85841,1.0804,0.73703,2.8086,76.55,-0.2559,-0.0437,0.2122,1525.6679,0.121,-437.890433,-437.880156,-437.879212,-437.92865,33.685,-1628.304906339,-1636.0766053041,-1644.966525307,-1522.523831682
gdb_4863,COc1[nH]c(cn1)N,6.83515,1.30715,1.11,1.8658,64.18,-0.186,0.0568,0.2428,1037.0796,0.120367,-396.006463,-395.998483,-395.997539,-396.038897,28.421,-1444.087716718,-1452.410996094,-1460.708547601,-1343.4446857531
gdb_122127,CCC(CC)CCCO,2.05907,0.69633,0.55557,1.3219,93.35,-0.2614,0.0808,0.3422,2111.9923,0.250017,-390.699283,-390.687039,-390.686095,-390.737937,43.424,-2419.432485526,-2435.7452094901,-2451.158085548,-2240.9494731471
gdb_119053,CCCC1(CO)CC1O,1.67915,1.30267,0.84006,1.2126,82.13,-0.2512,0.0616,0.3128,1473.3466,0.203438,-425.406367,-425.395381,-425.394437,-425.442915,39.984,-2099.6344463471,-2113.1817381481,-2126.222630186,-1946.3157998861
gdb_130145,C#CCc1[nH]nc(n1)N,6.06079,0.93005,0.811,1.8862,72.78,-0.2112,0.0212,0.2324,1337.5156,0.113886,-412.987083,-412.978712,-412.977768,-413.02063,30.943,-1516.150222769,-1524.228773635,-1532.525697633,-1413.711888555
gdb_10658,CN1CC1(CO)C=O,2.86009,1.81283,1.37368,2.844,65.98,-0.2445,-0.0354,0.2091,945.1699,0.140172,-400.970898,-400.962272,-400.961328,-401.004018,31.032,-1582.302849058,-1591.998490617,-1601.482034134,-1469.079517661
gdb_49587,O=CC1C2CC2N1C=O,2.19917,1.72351,1.10734,4.0553,70.59,-0.2394,-0.0361,0.2033,1075.1238,0.123056,-437.86796,-437.859726,-437.858782,-437.901926,29.351,-1614.2028965821,-1623.256596434,-1632.146516437,-1505.7542811661
gdb_24357,c1c2c(co1)OCCO2,3.58905,1.62256,1.15247,2.0776,67.15,-0.2059,0.0249,0.2307,992.4418,0.115337,-457.771,-457.764467,-457.763523,-457.801906,26.007,-1565.6305624371,-1574.8631023541,-1583.1600263521,-1461.999333614
gdb_54319,NC(=O)C1(CO1)C1CC1,2.6661,1.37584,1.11053,2.1356,71.64,-0.2451,0.0189,0.264,1142.9117,0.147017,-439.086583,-439.077756,-439.076811,-439.120362,33.21,-1751.048176775,-1761.5068692781,-1771.582153782,-1629.111255404
gdb_62916,CC1(C)C2CC1C=CC2,2.55274,1.6299,1.50766,0.1558,89.3,-0.2286,0.0218,0.2504,1053.9837,0.207502,-351.158664,-351.150424,-351.149479,-351.190459,34.527,-2217.550290046,-2232.8219765791,-2245.862241108,-2061.761140652
gdb_112368,CCC1OC(=N)NC1=N,2.28064,1.46337,0.93875,0.6791,76.96,-0.2465,0.0063,0.2528,1248.1905,0.148805,-435.313676,-435.30497,-435.304025,-435.347519,32.316,-1732.675968273,-1743.209961856,-1753.2852463601,-1610.419017312
gdb_86777,OC1CN(CC#N)C1=O,2.85192,1.07242,0.92942,3.7301,67.72,-0.2618,-0.0049,0.2569,1254.7989,0.111918,-453.961982,-453.953018,-453.952074,-453.997013,30.591,-1524.598376436,-1532.304814465,-1540.601738463,-1423.195432072
gdb_24470,c1cnc-2c[nH]cnc12,3.98869,1.72975,1.20653,4.8077,80.35,-0.2105,-0.0467,0.1638,937.8904,0.106406,-395.793008,-395.787129,-395.786185,-395.823091,23.972,-1543.313204852,-1552.067582911,-1559.771510904,-1445.694767267
gdb_7137,CCCC(=O)NCC,5.28513,0.80557,0.77327,3.299,77.33,-0.24,0.0375,0.2775,1592.3245,0.187352,-366.311995,-366.301716,-366.300772,-366.349263,35.395,-1932.3348993661,-1944.548107033,-1956.40363457,-1795.2285754291
gdb_63083,CC1(C)C2CC=CCC12,2.76063,1.36048,1.24496,0.1347,90.43,-0.2331,0.036,0.2692,1171.5368,0.206824,-351.168319,-351.159393,-351.158449,-351.201203,35.466,-2223.608889441,-2238.4501048001,-2251.490996838,-2068.5030973481
gdb_77464,CC1C2(C)CC(C)C12C,1.8832,1.43252,1.33196,0.2296,93.75,-0.2307,0.0812,0.3119,1247.6056,0.227232,-352.346647,-352.336121,-352.335177,-352.381003,40.294,-2335.1686944791,-2350.7830009261,-2365.009884974,-2167.6156338621
gdb_122517,CCCCC1CC1CO,4.44496,0.53447,0.50846,1.3964,90.88,-0.2566,0.0793,0.3358,2268.9842,0.227417,-389.479674,-389.468408,-389.467464,-389.517448,40.23,-2281.9684814591,-2297.1178037371,-2311.344687785,-2116.3042229321
gdb_54868,NC(=O)C1C=CC2CN12,3.19836,1.49757,1.14629,2.6682,72.63,-0.2274,0.006,0.2334,1050.9393,0.137255,-418.016388,-418.008518,-418.007574,-418.049074,30.333,-1695.071863939,-1705.242529811,-1714.725445819,-1579.08247287
gdb_19045,CC1=CC2OC3C2C13,4.38416,2.0412,1.78548,1.6578,68.94,-0.222,0.0068,0.2288,784.6309,0.13124,-346.562267,-346.555964,-346.55502,-346.59239,25.486,-1611.5058629001,-1621.7719101401,-1630.662457652,-1503.6514985071
gdb_94653,CC1COC1COC=O,3.69623,0.88557,0.7786,5.7985,72.87,-0.2586,0.0143,0.273,1473.4927,0.157769,-460.163372,-460.153913,-460.152969,-460.199038,32.948,-1811.1622839571,-1822.1129435161,-1832.781851534,-1683.7760744301
gdb_120416,COCC1OC(=O)C1C,3.22473,0.91921,0.78552,4.5755,72.81,-0.2683,0.0112,0.2795,1487.9696,0.157371,-460.179888,-460.170216,-460.169272,-460.215281,33.737,-1821.5262226011,-1832.343222743,-1843.012130761,-1693.968703117
gdb_87911,CC1CC11CCC(=N)O1,3.73267,1.09314,0.99056,3.2083,81.46,-0.2411,0.0318,0.2729,1276.4755,0.171372,-403.166337,-403.157749,-403.156805,-403.19961,33.043,-1937.4277624101,-1949.8141625611,-1961.076066584,-1802.0583833851
gdb_80089,OC1C2C=CCC(=O)C12,2.3511,1.73699,1.40872,3.7014,73.61,-0.2313,-0.0159,0.2155,981.0394,0.136682,-421.84085,-421.833214,-421.832269,-421.872847,30.037,-1745.7952989361,-1756.113429423,-1765.595717922,-1629.7337443321
gdb_93744,CC1=C(C#C)C(O)CC1,1.99152,1.63809,0.99304,2.2546,88.16,-0.2256,-0.0182,0.2074,1225.5407,0.157652,-385.884058,-385.874535,-385.873591,-385.91829,35.481,-1909.241940657,-1920.1536946581,-1930.822602676,-1781.4679305681
gdb_27408,Cc1ccccc(=O)c1,2.31711,1.61581,0.9576,4.5083,88.98,-0.2311,-0.0748,0.1563,1195.6127,0.137576,-384.744243,-384.736305,-384.735361,-384.777062,29.954,-1821.849389736,-1831.9786400141,-1841.461556022,-1706.559671202
gdb_53092,CC#CC1=NCCCO1,4.8697,0.82289,0.72524,1.3135,87.04,-0.2362,-0.0107,0.2255,1588.5564,0.147902,-401.94335,-401.934256,-401.933311,-401.979312,31.991,-1797.844032941,-1808.1358080501,-1818.211092554,-1677.532987389
gdb_111854,CCC1C2OCCC12O,2.31429,1.38984,1.09585,1.4402,78.26,-0.2288,0.0727,0.3015,1220.1739,0.182072,-424.210513,-424.201338,-424.200394,-424.244633,34.728,-1977.0769185751,-1989.9835236871,-2001.8384237151,-1835.6056420341
gdb_63541,CC1(C)OC11CN2CC12,3.13638,1.29697,1.161,2.6569,78.98,-0.2319,0.0731,0.3051,1155.9003,0.169015,-403.090123,-403.081288,-403.080344,-403.123245,33.981,-1889.6027914841,-1901.834196912,-1913.096100935,-1754.1386586
gdb_14669,C#CCCC#CCO,10.84896,0.58754,0.57668,1.711,77.23,-0.247,0.0289,0.2759,1855.0896,0.127352,-346.532644,-346.52295,-346.522005,-346.569124,32.707,-1592.917163793,-1601.055328014,-1609.945248017,-1489.051874113
gdb_45633,C#CCC1=CNC(=O)C1,3.89361,0.93986,0.81778,3.2632,77.5,-0.2155,-0.0051,0.2104,1363.79,0.123405,-400.762332,-400.753758,-400.752814,-400.796165,31.75,-1684.5962286931,-1693.4372029941,-1702.327122997,-1576.3201782521
gdb_44312,O=C1CC2C3C4OC13C24,3.24913,1.95579,1.44539,4.1853,68.89,-0.2427,-0.0196,0.2231,867.3354,0.113243,-420.526761,-420.520708,-420.519764,-420.557059,25.098,-1549.0442445491,-1558.578616295,-1566.875540293,-1445.2875139261
gdb_51706,O=CCC1CCC(=O)O1,3.41069,0.97054,0.8183,4.0977,69.07,-0.2576,-0.0326,0.2251,1363.0524,0.135368,-459.02166,-459.013119,-459.012175,-459.056337,30.21,-1722.5793484631,-1732.3289557961,-1741.8118718041,-1607.9434943071
gdb_4629,N=C1OC=C(O1)C#N,6.85818,1.4173,1.17457,4.077,58.06,-0.2543,-0.0636,0.1906,902.3962,0.061136,-413.478297,-413.472095,-413.47115,-413.508898,22.33,-1125.614976547,-1130.611203205,-1135.943147178,-1057.301209262
gdb_133457,c1cc([nH]c1)C(F)(F)F,3.48585,1.20976,1.06395,2.4656,57.21,-0.229,0.0122,0.2412,1072.4427,0.087544,-547.153444,-547.146072,-547.145127,-547.186527,27.185,-1366.9913334691,-1373.9196603381,-1381.029964817,-1278.050717845
gdb_115691,COC1C[NH2+]C1C([O-])=O,1.95011,1.74702,1.09483,4.921,68.15,-0.2472,0.0139,0.2611,1134.3174,0.147715,-476.223103,-476.214262,-476.213318,-476.257478,31.84,-1700.0398526921,-1710.4891325601,-1720.565044573,-1578.220903013
gdb_15204,CC1C(C#N)C1C#N,2.5049,1.9432,1.50444,6.1156,66.54,-0.3063,-0.0095,0.2968,886.2328,0.107037,-341.602896,-341.595012,-341.594068,-341.63532,27.797,-1476.468436136,-1483.96465865,-1491.669214152,-1383.068741558
gdb_21821,c1cn[nH]c1NC=O,6.06971,1.43848,1.16288,4.1651,62.91,-0.2228,-0.0102,0.2126,940.3557,0.097937,-394.819343,-394.812466,-394.811521,-394.850957,24.717,-1327.010852552,-1334.249168867,-1341.360100855,-1239.224225979
gdb_41574,C1CC2C1C1COC2O1,2.91953,1.79897,1.74509,1.7317,72.09,-0.2519,0.0758,0.3277,896.1478,0.163416,-423.016459,-423.010083,-423.009138,-423.047109,26.928,-1855.6489070031,-1868.5348043181,-1879.203084827,-1725.3711360041
gdb_93591,CC1CCC(=CC1)C#C,4.47991,0.92872,0.7978,0.9688,94.85,-0.2224,-0.0096,0.2128,1466.265,0.182588,-349.956161,-349.947079,-349.946134,-349.989619,35.325,-2090.8204549331,-2103.7866734,-2115.640945919,-1949.4458147781
gdb_119793,CCNC1=NC2CC2O1,5.29711,0.89206,0.82778,1.4581,78.09,-0.21,0.0592,0.2692,1449.1208,0.160295,-419.211838,-419.203316,-419.202372,-419.245692,31.955,-1817.375878075,-1828.914513567,-1839.583421585,-1688.748455746
gdb_35271,C#CC1CN1CC1CN1,4.10307,0.90984,0.82421,2.0305,82.66,-0.2361,0.0254,0.2615,1414.6525,0.158619,-381.968025,-381.958981,-381.958037,-382.002719,33.506,-1801.056879021,-1812.2685823241,-1822.937490342,-1673.212587924
gdb_64251,CC1(CCC2(O1)CC2)C,2.9156,1.24408,1.17999,1.3296,85.8,-0.2214,0.0808,0.3021,1222.3091,0.204792,-388.29951,-388.290237,-388.289293,-388.33344,36.744,-2169.2565698971,-2183.8794121241,-2196.920304162,-2014.5511285461
gdb_80974,CC1C2CC1(C)C=C2C,2.63006,1.40457,1.13487,0.2147,91.89,-0.21,0.0275,0.2376,1225.852,0.205091,-351.141111,-351.131869,-351.130925,-351.17421,36.622,-2206.5356245691,-2221.1785470841,-2234.219439122,-2051.5647469111
gdb_95945,CC1OCCC1(C)C=O,2.06372,1.50154,1.24264,1.686,78.42,-0.2503,-0.0287,0.2216,1150.3353,0.181256,-424.249197,-424.239602,-424.238658,-424.28411,35.245,-2001.3514767311,-2013.994528063,-2025.849428091,-1860.377814827
gdb_15098,C#CC#CCN1CC1,5.5157,0.96261,0.88056,0.6043,82.12,-0.2418,-0.0231,0.2188,1279.335,0.117303,-325.433615,-325.425452,-325.424508,-325.466631,29.566,-1518.847256451,-1527.0575842071,-1535.355135714,-1419.4416732341
gdb_102641,CCC(CC)CC(C)O,2.43604,0.88421,0.7163,1.6122,92.84,-0.2617,0.0685,0.3302,1742.4029,0.249751,-390.704265,-390.692277,-390.691333,-390.741787,43.944,-2422.5587353641,-2439.0321016321,-2454.44497769,-2243.3653827971
gdb_12257,OCC1NC(=O)C1O,3.47312,1.54307,1.20878,2.7163,58.0,-0.2506,0.0185,0.2691,972.1512,0.117956,-436.940304,-436.931896,-436.930951,-436.973552,29.515,-1426.7716058631,-1434.826311387,-1443.123235385,-1326.743533718
gdb_66620,CC12C3C1C1CC3C21O,2.68857,1.90946,1.47306,1.3856,78.63,-0.2245,0.071,0.2955,962.1744,0.159455,-385.822208,-385.814634,-385.81369,-385.853646,30.973,-1870.4305090071,-1882.5652780491,-1893.234186067,-1740.9032387721
gdb_48394,O=CC1(CC2OC12)C#C,2.28935,1.68584,1.2106,3.397,71.68,-0.2497,-0.0331,0.2165,1029.2449,0.109394,-420.550903,-420.542608,-420.541664,-420.584113,30.571,-1564.1935668271,-1572.321063395,-1580.6179873931,-1462.2641424121
gdb_9066,CN(CCC#C)C=O,5.9583,0.86832,0.80263,3.1661,72.91,-0.2459,0.0236,0.2695,1382.4308,0.140138,-363.853179,-363.843899,-363.842955,-363.887982,32.011,-1645.10896985,-1654.3948480321,-1663.878391549,-1533.197759772
gdb_75906,CC1C(=N)OCC11CO1,2.7728,1.45024,1.16745,3.3538,72.8,-0.259,0.0217,0.2807,1095.781,0.147647,-439.084973,-439.076655,-439.075711,-439.118191,31.252,-1750.037887285,-1760.815981869,-1770.891893882,-1627.748933365
gdb_83129,CC1C2CCC(=O)C12C,1.9503,1.72471,1.38656,2.9914,82.45,-0.2326,-0.0088,0.2237,1099.3868,0.182275,-387.124318,-387.115147,-387.114203,-387.157972,34.669,-2059.6646330831,-2072.5743757401,-2084.429275768,-1918.15696102
gdb_86435,CC1CC(O)CC(C)=C1,1.68453,1.60032,0.8704,1.4202,89.08,-0.2307,0.0286,0.2593,1401.1066,0.205675,-388.321183,-388.311504,-388.31056,-388.355166,37.415,-2182.8565724541,-2197.2246460271,-2210.265538065,-2028.18438908
gdb_112061,CCC1N=COC1C#N,2.17227,1.55304,0.99459,2.7948,73.02,-0.2755,-0.0077,0.2678,1184.8793,0.13649,-418.033705,-418.025104,-418.02416,-418.067905,30.682,-1705.938437292,-1715.650394085,-1725.133310093,-1590.899094849
gdb_118958,CCCC1(C)CCC1O,2.27309,1.00613,0.94956,1.2619,89.03,-0.2514,0.0783,0.3297,1483.5619,0.22725,-389.489725,-389.478911,-389.477967,-389.525429,40.53,-2288.2755744181,-2303.7085307641,-2317.935414812,-2121.312372261
gdb_32529,CNc1c[nH]cc1OC,2.48493,1.33295,0.88124,1.7846,80.31,-0.1653,0.0624,0.2277,1326.8969,0.159327,-419.214251,-419.204492,-419.203547,-419.249103,35.106,-1818.890057292,-1829.6524641511,-1840.32074466,-1690.888888945
gdb_33979,N#CC12CC1CC21CN1,2.28914,1.77539,1.22191,3.8082,78.08,-0.2496,0.008,0.2576,1040.7123,0.137145,-380.829304,-380.8216,-380.820656,-380.861501,29.863,-1714.350822946,-1724.6262828211,-1734.109198829,-1598.310603648
gdb_125663,Cc1n[nH]c2n1nnn2,3.5101,1.78549,1.19226,4.7655,64.78,-0.257,-0.0353,0.2218,941.6753,0.091629,-445.079639,-445.0728,-445.071855,-445.110954,25.158,-1277.021603085,-1284.283137233,-1291.393441712,-1185.937416717
gdb_123248,CCCCCCCOC,10.23618,0.35143,0.34558,0.9563,95.49,-0.2494,0.0887,0.3381,3233.7744,0.249992,-390.696184,-390.683954,-390.68301,-390.735225,42.216,-2417.4878351351,-2433.8093442251,-2449.222220283,-2239.2476687391
gdb_94280,OC1CNC11C2CC1O2,3.10183,1.50389,1.23018,1.2822,71.6,-0.2281,0.0686,0.2968,1037.7867,0.147877,-438.977052,-438.969378,-438.968434,-439.009271,30.293,-1682.3164884961,-1693.498698876,-1703.574610889,-1559.4006530851
gdb_118737,CCCC1(C)CC(=O)N1,3.04735,0.88916,0.8017,4.0632,83.45,-0.2435,0.0396,0.2831,1543.0799,0.192643,-404.388305,-404.378169,-404.377225,-404.423799,37.586,-2076.3720602081,-2089.5641819151,-2102.012077948,-1929.0254169001
gdb_27047,C(=O)c1c(oc(=O)[nH]1)O,2.51137,1.47327,0.92855,3.4451,62.48,-0.2289,-0.0539,0.175,1124.4232,0.077106,-509.829171,-509.821476,-509.820532,-509.861647,27.771,-1317.195984283,-1323.0324454921,-1329.5503814751,-1234.042256657
gdb_65436,CC1(CC1CC=O)C#C,3.85779,0.79381,0.74269,1.9618,84.37,-0.2418,-0.0249,0.217,1548.5641,0.155358,-385.855556,-385.84546,-385.844516,-385.891487,36.285,-1891.356679139,-1901.9088704831,-1912.577778501,-1764.6488068411
gdb_60045,CC(C)CC1(O)CC1C,2.50351,0.95386,0.88242,1.2208,89.34,-0.2486,0.0661,0.3147,1536.9823,0.22614,-389.488574,-389.477423,-389.476479,-389.5245,41.963,-2287.5533115591,-2302.7747973721,-2317.00168142,-2120.7294164
gdb_5743,c1c2n(c(n1)O)CC2,4.10328,2.15442,1.4385,2.6559,64.35,-0.1957,0.0585,0.2542,816.2603,0.109978,-378.723978,-378.71755,-378.716606,-378.754766,24.15,-1415.772628111,-1424.1818762201,-1431.886431722,-1321.0903051371
gdb_107056,CCC12CC1C(C)OC2,3.83403,1.05793,0.95169,1.4979,85.79,-0.2463,0.0881,0.3344,1360.9173,0.205905,-388.299033,-388.289751,-388.288807,-388.332799,35.815,-2168.9572481041,-2183.5744427501,-2196.615334788,-2014.1488952771
gdb_34509,N#CC1=CC2C3NC1C23,4.33629,1.34168,1.18426,5.7211,77.18,-0.2346,-0.0463,0.1883,1013.3312,0.115411,-379.632318,-379.625837,-379.624892,-379.663212,26.1,-1591.082954986,-1600.34875288,-1608.645049369,-1487.596053233
gdb_115825,COC1CC2(CO2)CO1,3.52613,1.13078,1.06483,1.6653,71.66,-0.2615,0.0765,0.338,1214.4696,0.158553,-460.140236,-460.131557,-460.130613,-460.174386,31.848,-1796.6442357331,-1808.084352312,-1818.75326033,-1668.3067225621
gdb_76048,CC1C(C#N)C11CCC1,2.37447,1.33942,1.10279,4.2504,84.33,-0.2731,0.0297,0.3028,1206.8882,0.170817,-366.013068,-366.003975,-366.003031,-366.047137,33.762,-1977.925938252,-1989.9960738671,-2001.25797789,-1843.3120800631
gdb_114347,COC1CC2C(O)C2O1,2.67848,1.50902,1.32105,2.1721,70.81,-0.2218,0.0742,0.2961,1054.8118,0.159729,-460.140647,-460.132388,-460.131444,-460.173474,31.675,-1796.9021419321,-1808.6058122911,-1819.274720309,-1667.734434354
gdb_37664,C1C2C3C4C5C4C(C13)C25,3.5977,2.03783,2.02655,0.1133,79.63,-0.2453,0.094,0.3393,803.5325,0.164481,-348.724071,-348.718835,-348.717891,-348.753199,24.705,-1945.524511037,-1959.1270236301,-1969.795931648,-1814.8037186841
gdb_35385,N#CC1CC2C3CN2C13,4.08927,1.31879,1.19433,5.3148,76.44,-0.245,0.0333,0.2783,1046.254,0.1391,-380.822301,-380.81558,-380.814636,-380.85358,26.784,-1709.956377419,-1720.8486786411,-1730.331594649,-1593.3401048591
gdb_37519,C1C2C3N1C1C2CC=C31,3.77292,1.96606,1.75179,2.3807,80.7,-0.2076,-0.046,0.1616,831.7452,0.150663,-364.686203,-364.680431,-364.679487,-364.715797,25.773,-1773.157828881,-1785.534816397,-1795.61072841,-1649.106829689
gdb_130354,C(=Nc1c([nH]nn1)N)N,3.46372,1.09742,0.8352,3.9005,77.78,-0.1858,0.0064,0.1922,1299.3572,0.114826,-446.309551,-446.301069,-446.300124,-446.342827,31.105,-1420.950832379,-1428.958474728,-1437.254771217,-1317.726229388
gdb_88156,CC1CC11OCCC1C,2.17562,1.54067,1.15624,1.5747,85.7,-0.2198,0.0833,0.3031,1209.9863,0.205615,-388.292823,-388.283355,-388.282411,-388.327092,36.101,-2165.060417214,-2179.560895186,-2192.601787224,-2010.567701414
gdb_47768,O=C1CCOCC1C#C,2.02263,1.69681,1.23552,1.6274,74.41,-0.2434,-0.0275,0.2158,1070.6801,0.135615,-421.811641,-421.803344,-421.8024,-421.844727,31.213,-1727.4663885551,-1737.369735593,-1746.852651601,-1612.088191252
gdb_62534,CC1(N)C(OC1=O)C#C,2.45052,1.4158,1.18006,4.6449,71.42,-0.2557,0.0019,0.2576,1096.2999,0.122066,-437.868959,-437.859847,-437.858903,-437.902621,33.607,-1614.8297780731,-1623.332525023,-1632.222445026,-1506.190399921
gdb_132065,c1c[nH]c(=O)c(c1F)N,2.36703,1.83424,1.03445,2.7354,70.58,-0.1916,-0.0198,0.1718,1041.8723,0.102511,-478.044067,-478.03665,-478.035706,-478.0757,29.022,-1479.547622799,-1487.3362645071,-1495.0401925,-1382.78510749
gdb_42958,O=C1C2NC2C2COC12,2.55629,1.99768,1.37935,4.8468,67.65,-0.228,-0.0393,0.1887,927.2869,0.126342,-437.849374,-437.842573,-437.841629,-437.880741,26.61,-1602.5400143081,-1612.492934557,-1621.38285456,-1492.460503001
gdb_106452,COC12CC(C1)C2C=O,2.81286,1.29871,1.09565,2.8612,76.83,-0.2436,-0.0254,0.2183,1172.3991,0.158043,-422.973288,-422.964635,-422.963691,-423.007131,31.971,-1828.5587159641,-1840.015775286,-1850.684683304,-1700.284581202
gdb_39317,C1C2OCC3COC3C12,2.86356,1.76321,1.32483,0.8117,73.42,-0.2276,0.0737,0.3013,988.8009,0.162281,-422.986721,-422.979749,-422.978805,-423.018045,28.421,-1836.9880443611,-1849.4999463121,-1860.1688543301,-1707.133214428
gdb_71079,CC12CN3C(=O)C1C23C,2.59807,1.59771,1.33975,4.7002,76.67,-0.238,0.0048,0.2428,1038.9455,0.146723,-401.91541,-401.90711,-401.906166,-401.947984,31.634,-1780.311431481,-1791.101448736,-1801.177360749,-1657.874385437
gdb_96052,CC1OCCC1OC=O,2.71957,1.16636,0.94079,3.7945,73.14,-0.2526,0.004,0.2566,1278.5218,0.158425,-460.19414,-460.18499,-460.184046,-460.229502,32.332,-1830.4694808691,-1841.6140407091,-1852.2829487271,-1702.8925086061
gdb_1073,c1c[nH]cc1CO,7.09786,1.87907,1.53531,2.786,59.22,-0.2053,0.0423,0.2476,767.5661,0.115456,-324.604156,-324.597624,-324.59668,-324.63484,24.158,-1393.035467005,-1401.379454178,-1409.084637189,-1301.037627533
gdb_18820,O=C1NC2C3CC1C23,4.29422,2.25187,1.85759,3.8513,63.57,-0.2304,0.0276,0.258,725.602,0.12196,-362.66712,-362.661353,-362.660409,-362.696725,23.68,-1528.697892733,-1538.4111045441,-1546.708656051,-1426.895852645
gdb_133785,COCC#CC(F)(F)F,4.57655,0.55771,0.54841,3.6756,60.62,-0.2744,-0.0053,0.2691,1947.0059,0.094812,-568.136947,-568.127426,-568.126482,-568.173885,31.497,-1368.5676360771,-1375.035998849,-1382.739926842,-1275.4126700091
gdb_121627,CCCOC(=O)C(C)C,3.97186,0.68296,0.6242,1.9303,83.71,-0.2614,0.02,0.2814,1922.0543,0.20284,-425.481236,-425.469785,-425.468841,-425.519779,39.612,-2146.6154176681,-2159.870917784,-2172.911809822,-1994.548651662
gdb_62325,NC1(C#N)C2C3NC3C12,4.07501,1.30253,1.14942,5.9218,73.21,-0.2241,0.0192,0.2432,1050.1899,0.125245,-396.833248,-396.82575,-396.824805,-396.864845,29.935,-1568.221547098,-1577.7370935741,-1586.626386068,-1458.182196367
gdb_104688,CCC1(CO)C2COC12,2.45519,1.34327,1.08051,1.8712,78.15,-0.2342,0.0681,0.3023,1212.6749,0.181612,-424.171203,-424.16187,-424.160925,-424.205277,35.178,-1952.4095397851,-1965.2169984751,-1977.0712709941,-1810.9093978301
gdb_41472,C1CC23COCC2CC13,3.09307,1.58575,1.31093,1.463,81.3,-0.2454,0.0839,0.3293,1044.8333,0.185288,-387.071326,-387.063959,-387.063015,-387.103059,30.021,-2026.411676155,-2040.4534450481,-2052.308345076,-1883.698559303
gdb_2537,COC(CN)C#N,3.30039,2.16055,1.37901,3.1904,58.12,-0.2521,0.0163,0.2684,861.195,0.124573,-341.826148,-341.817938,-341.816994,-341.858698,28.043,-1383.390653675,-1391.569605981,-1399.867784997,-1285.570158192
gdb_125332,CC1=Cn2c(ncn2)C1,5.13515,1.27557,1.03482,3.8252,78.02,-0.2275,-0.0234,0.2041,1117.271,0.127166,-396.968574,-396.961487,-396.960543,-397.000023,27.107,-1653.139830032,-1662.913282707,-1671.80320271,-1543.0076079691
gdb_117057,CCOC(=N)C(=O)CO,3.2895,0.89119,0.7477,2.4419,71.19,-0.2766,-0.0743,0.2022,1522.7268,0.145194,-476.241244,-476.231257,-476.230313,-476.277007,34.948,-1711.423493461,-1721.153648015,-1731.229560028,-1590.4755262741
gdb_14819,O=CC1NCC1C#N,2.64092,1.95171,1.26466,5.2788,62.41,-0.255,-0.0472,0.2078,927.9624,0.10725,-378.709628,-378.702027,-378.701083,-378.742474,26.364,-1406.767873961,-1414.441054013,-1422.145609515,-1313.376964509
gdb_128385,CNc1c(non1)OC,2.79933,1.30106,0.89986,4.3801,68.95,-0.224,-0.0133,0.2107,1263.2842,0.123701,-471.150273,-471.14134,-471.140396,-471.184338,31.279,-1493.805882297,-1502.41969834,-1511.309618343,-1384.803176434
gdb_16224,CC1=CCCC11CN1,2.78875,2.2833,1.42767,1.613,78.24,-0.2183,0.0234,0.2417,925.1254,0.166691,-327.92274,-327.915007,-327.914062,-327.954684,29.77,-1825.092356248,-1837.1267238501,-1847.795631868,-1698.272159839
gdb_71532,CC12OC3C1NC23C#C,2.61507,1.56577,1.42337,0.9092,76.5,-0.2404,0.0159,0.2563,993.7812,0.122062,-400.604414,-400.596523,-400.595579,-400.63654,30.79,-1585.5012624311,-1594.770825379,-1603.660745382,-1476.154054127
gdb_104098,CC1(CO)CCC(=N)O1,2.4815,1.30713,1.14421,2.3611,76.08,-0.2587,0.0244,0.2831,1181.7869,0.171055,-440.316419,-440.307413,-440.306469,-440.350018,34.475,-1894.9297153851,-1907.053189265,-1918.315093288,-1759.508880622
gdb_133241,Cn1c(nc(=O)cn1)F,3.28215,1.46442,1.01914,5.6154,64.59,-0.2548,-0.0631,0.1917,1058.9886,0.089212,-494.057139,-494.049537,-494.048593,-494.090035,26.858,-1339.146249103,-1345.929621393,-1353.040553381,-1249.553651628
gdb_21704,c1c(onn1)N=CN,8.59123,1.19366,1.04804,6.6719,66.92,-0.2262,-0.0431,0.1832,1026.8511,0.083944,-410.828472,-410.821199,-410.820254,-410.860469,25.211,-1184.135210869,-1190.235853367,-1196.75378935,-1102.96629421
gdb_67093,CC12C3CC11C=CC2N31,2.62973,2.16668,1.766,1.9031,79.56,-0.2165,-0.0063,0.2102,872.3916,0.148471,-364.693859,-364.687111,-364.686167,-364.724385,28.558,-1777.962037785,-1789.7265765171,-1799.80248853,-1654.4958769811
gdb_122414,CC1CC(CCCO)C1,5.07986,0.54206,0.52139,1.2408,90.54,-0.2611,0.0814,0.3425,2202.1562,0.228066,-389.485577,-389.474838,-389.473893,-389.522268,39.251,-2285.672667086,-2301.1526866071,-2315.378943146,-2119.3288163121
gdb_44390,O=C1CC2C3CN(C3)C12,3.48236,1.58813,1.39755,3.8193,74.88,-0.2358,-0.0312,0.2045,957.6984,0.150153,-401.908149,-401.90158,-401.900636,-401.939032,27.35,-1775.755088632,-1787.6313239661,-1797.707235979,-1652.2569248691
gdb_55610,[O-]C(=O)CC(=[NH2+])NC=N,2.56813,0.8075,0.68789,1.8089,72.61,-0.1869,0.0089,0.1958,1601.2423,0.121714,-471.265985,-471.255249,-471.254305,-471.304879,35.682,-1566.4162037051,-1573.8986210211,-1582.788541024,-1460.4437388031
gdb_122221,CCOCC1(CC)CO1,2.40954,1.03264,0.997,1.2199,82.12,-0.2447,0.0907,0.3355,1410.7452,0.20329,-425.402568,-425.391958,-425.391014,-425.439265,38.324,-2097.250539656,-2111.0337748411,-2124.074666879,-1944.0253920361
gdb_116674,COC=NC(CO)C=O,2.75381,0.90447,0.75458,3.88,74.2,-0.2477,-0.0278,0.2199,1536.2906,0.143957,-476.213073,-476.202627,-476.201683,-476.250214,34.915,-1693.7459374221,-1703.1880653451,-1713.263977358,-1573.6626776371
gdb_43785,O=C1CC2(CC1O2)C#N,4.23253,1.23783,1.11928,2.5676,66.38,-0.2588,-0.0419,0.2169,1042.1941,0.101195,-436.682342,-436.675288,-436.674344,-436.71394,27.047,-1498.0685509341,-1506.0856059181,-1513.789533911,-1401.5049559781
gdb_30803,Cc1[nH]c(c(n1)N)CO,2.29841,1.34892,0.88134,2.806,78.37,-0.1769,0.0319,0.2088,1311.4826,0.148025,-435.306387,-435.296626,-435.295681,-435.342036,34.637,-1728.102055172,-1737.9740267601,-1748.049311264,-1606.978385465
gdb_132110,c1c(c([nH]c(=O)n1)N)F,3.17025,1.41008,0.97659,6.8581,66.33,-0.2167,-0.0453,0.1715,1077.9642,0.090141,-494.088673,-494.081197,-494.080253,-494.120598,28.355,-1358.934117909,-1365.796556333,-1372.907488321,-1268.732209195
gdb_82019,OC1C2CC2C1(O)C#N,2.56118,1.48554,1.30864,4.1533,68.77,-0.2843,0.0149,0.2992,1020.7678,0.123899,-437.859811,-437.851668,-437.850724,-437.892293,31.273,-1609.0893257411,-1618.2001289121,-1627.090048915,-1499.7094869691
gdb_67431,OC12C3CC1CC23C=O,2.70377,1.50484,1.25719,4.6343,74.56,-0.2396,-0.0149,0.2247,1039.3866,0.135508,-421.78023,-421.772463,-421.771518,-421.812426,30.054,-1707.7557033561,-1717.9916301641,-1727.473918663,-1591.819023043
gdb_56389,CC(C#C)C#CC(N)=O,3.28978,0.72913,0.61652,3.4495,81.6,-0.2549,-0.0214,0.2335,1746.9348,0.120959,-400.716908,-400.706315,-400.705371,-400.754875,36.119,-1656.0922598771,-1663.6662935071,-1672.55621351,-1550.4103316421
gdb_28313,Cc1cn2c(c1C)CC2,3.03067,1.42225,0.99275,1.6905,89.53,-0.1886,0.0597,0.2483,1229.1355,0.171304,-366.027519,-366.018387,-366.017443,-366.0621,33.195,-1986.994070811,-1999.0397335751,-2010.301637598,-1852.70149723
gdb_47087,N=C1OCC2CCOC12,2.58167,1.82882,1.28939,4.0184,71.67,-0.2526,0.0166,0.2692,999.6062,0.150934,-439.106757,-439.099365,-439.098421,-439.13983,28.04,-1763.7075433411,-1775.066711259,-1785.142623272,-1641.3276006161
gdb_12740,CN1CC2OCC12C,3.1461,2.08293,1.60765,2.2882,71.57,-0.2065,0.0688,0.2753,882.3717,0.164703,-365.011711,-365.003762,-365.002818,-365.043542,30.213,-1744.246606724,-1756.144804873,-1766.8143404,-1617.099478126
gdb_21893,c1c(=O)[nH]nc(n1)O,5.92381,1.6623,1.29805,2.5132,55.95,-0.2408,-0.0876,0.1532,832.5135,0.074335,-430.747841,-430.741786,-430.740842,-430.778088,22.763,-1145.809471185,-1151.785866901,-1157.711434388,-1070.279977909
gdb_72194,CC12CC3CC4C1C2N34,3.33909,1.78423,1.54724,1.6404,80.89,-0.2166,0.0843,0.3009,942.9453,0.173915,-365.965994,-365.959237,-365.958293,-365.996587,28.871,-1948.3865795861,-1961.9225762251,-1973.184480248,-1811.5915001131
gdb_8780,CN=C(N)C(O)C#N,3.66522,1.2946,1.16903,3.8678,64.45,-0.2594,-0.0158,0.2436,1059.82,0.117438,-395.983215,-395.974132,-395.973188,-396.017205,31.642,-1429.499387486,-1437.130524435,-1445.428075942,-1329.832760525
gdb_108324,COC12COC1C(C)C2,3.10889,1.26722,1.06624,2.0161,78.52,-0.2388,0.0612,0.3,1221.1313,0.181354,-424.183226,-424.174074,-424.173129,-424.217126,34.234,-1959.954080492,-1972.8751183111,-1984.72939083,-1818.3447519711
gdb_68653,CC12CC(C1)(C2)OC=N,5.15331,0.88629,0.8671,3.7357,83.09,-0.2566,0.0224,0.279,1410.6387,0.170335,-403.106635,-403.097774,-403.09683,-403.141015,33.271,-1899.964220092,-1912.1793102861,-1923.441214309,-1765.2894935301
gdb_27380,NC1=CC(=N)N=C(O)O1,2.10295,1.88715,0.99548,4.0138,70.23,-0.2121,-0.001,0.2111,1099.502,0.103013,-470.051933,-470.044367,-470.043423,-470.083909,29.129,-1432.439267151,-1440.133782509,-1447.837710502,-1335.496656759
gdb_25188,N=C1C=NC=CNC1=O,2.60192,1.78698,1.11141,3.3339,77.9,-0.2322,-0.0793,0.1529,1019.0302,0.103341,-432.891883,-432.884617,-432.883673,-432.924304,27.091,-1468.682304464,-1476.565700031,-1484.269628024,-1372.274959249
gdb_48792,O=CC12CN1CC21CC1,2.76695,1.46463,1.15222,3.8193,77.53,-0.2388,-0.041,0.1978,1098.9636,0.14683,-401.890865,-401.882763,-401.881818,-401.923575,30.917,-1764.909223076,-1775.8234871131,-1785.898771617,-1642.5575182561
gdb_125520,Cc1ncn(n1)CCO,4.53498,0.83051,0.74239,1.9482,74.91,-0.2493,0.0127,0.262,1527.066,0.148486,-435.294015,-435.28482,-435.283876,-435.329182,32.074,-1720.338513824,-1730.5656555061,-1740.641567519,-1598.912384779
gdb_91947,CC1CC2NC2C11CN1,2.33003,1.70951,1.3559,0.7548,81.61,-0.228,0.0713,0.2993,1061.2447,0.185042,-383.232036,-383.224014,-383.22307,-383.264149,32.496,-1966.383537706,-1980.0136606951,-1991.868560723,-1823.548684108
gdb_53701,CC#CCCCCC#C,10.17162,0.40654,0.39568,0.8247,95.25,-0.243,0.0558,0.2988,2697.2984,0.178901,-349.907567,-349.896058,-349.895114,-349.947461,39.085,-2060.327282587,-2071.7705367111,-2083.625436739,-1922.991290356
gdb_53783,C#CC(=O)C(=O)C(=O)N,2.89779,1.12348,1.02846,3.3549,63.71,-0.2511,-0.0978,0.1532,1166.9583,0.073828,-472.626273,-472.616927,-472.615983,-472.662102,31.605,-1326.5515159641,-1331.352587323,-1337.8705233061,-1245.757849687
gdb_34309,N#CC12CCC(CO1)O2,3.36306,1.51527,1.34223,5.369,67.77,-0.2788,0.0057,0.2845,970.701,0.12644,-437.900141,-437.893172,-437.892227,-437.931498,27.318,-1634.3967637111,-1644.2442624481,-1653.133554942,-1524.310977314
gdb_45807,O=C1CC=CC2OC2C1,2.70201,1.66231,1.23974,3.2508,73.27,-0.2384,-0.0179,0.2205,1014.4411,0.136641,-421.8314,-421.823904,-421.82296,-421.863767,29.127,-1739.865338886,-1750.2713206331,-1759.7542366411,-1624.035962612
gdb_43723,C1C=CCC12CC(=O)C2,4.28353,1.06566,1.0218,2.9344,80.18,-0.2384,-0.0186,0.2199,1211.3445,0.159165,-385.911263,-385.903371,-385.902427,-385.944327,30.974,-1926.3133230021,-1938.248544182,-1948.9174522,-1797.806382401
gdb_42140,C1CCCCOCCC1,1.80325,1.74183,1.01564,1.0043,88.41,-0.2444,0.0835,0.3279,1283.1338,0.232062,-389.494411,-389.485436,-389.484492,-389.527542,35.872,-2291.2160815921,-2307.8030269891,-2322.029911037,-2122.638298778
gdb_67823,OC12C=CC3OC1CC23,2.63407,2.3028,1.63054,0.8906,71.27,-0.2324,0.0029,0.2353,850.9606,0.137654,-421.795418,-421.78889,-421.787946,-421.825733,27.953,-1717.286310048,-1728.2997205071,-1737.782636515,-1600.1692853061
gdb_72159,OC12CC3CC1CC3C2,2.56026,1.88314,1.77035,1.3048,79.89,-0.2459,0.0772,0.3231,924.7971,0.187491,-387.088623,-387.082046,-387.081102,-387.118977,29.422,-2037.265699328,-2051.803200331,-2063.658100359,-1893.687247565
gdb_13295,C#CCC1=NCCO1,5.17699,1.30428,1.16373,1.475,67.5,-0.2475,0.0184,0.2659,1031.5186,0.11886,-362.645184,-362.637455,-362.636511,-362.678196,27.293,-1514.932855309,-1523.414894462,-1531.712445969,-1415.2687383841
gdb_3563,C1C2CC1C1OC21,5.16032,3.08239,3.02043,1.8815,58.9,-0.2524,0.0918,0.3442,549.7812,0.127986,-308.467888,-308.463078,-308.462134,-308.496088,20.497,-1456.1302419371,-1466.443979861,-1474.742158877,-1356.196296142
gdb_8255,N=C1CC(CC=O)O1,6.81855,1.01669,0.9339,1.2387,63.96,-0.2597,-0.0352,0.2245,1180.9204,0.117641,-399.80657,-399.798779,-399.797835,-399.839937,27.237,-1479.5281700201,-1487.9706761061,-1496.268227613,-1379.8307951181
gdb_120848,CCCC1OC1CCO,3.28759,0.622,0.56692,0.7518,83.65,-0.2592,0.0786,0.3378,2049.0218,0.203651,-425.408389,-425.397456,-425.396512,-425.445747,38.535,-2100.9032695451,-2114.483819323,-2127.524711361,-1948.092905374
gdb_66670,OC12C3C1C1(C#C)C2N31,4.72617,1.21648,1.17083,1.4803,73.12,-0.2186,0.0126,0.2311,1040.7753,0.098884,-399.378212,-399.370982,-399.370038,-399.409577,28.828,-1443.9000915271,-1451.8073324361,-1459.511260429,-1347.4463106461
gdb_12827,OC12CC1COCC2,3.39938,1.94835,1.56437,2.0473,67.09,-0.2472,0.0784,0.3256,865.7381,0.155198,-384.925691,-384.918519,-384.917575,-384.95664,28.625,-1702.539221039,-1714.0364409371,-1724.112980459,-1581.5761936361
gdb_4518,c1(c(oc(n1)O)O)N,3.64979,1.89612,1.25433,2.2763,52.86,-0.187,0.0363,0.2233,874.5187,0.084126,-451.817343,-451.810032,-451.809088,-451.848531,27.043,-1201.350920284,-1207.42771744,-1213.946280932,-1119.778515338
gdb_83215,CN1C2COC(C#N)C12,2.72409,1.55517,1.29465,4.2134,72.21,-0.2417,0.0107,0.2524,1016.3087,0.136737,-417.98201,-417.97402,-417.973076,-418.014557,29.797,-1673.499359537,-1683.594724329,-1693.077640337,-1557.422744717
gdb_131220,c1c2c(cn[nH]2)[nH]c1O,5.40829,1.25342,1.01758,3.4131,70.36,-0.1845,0.0284,0.2129,1068.3111,0.104288,-432.891224,-432.883998,-432.883054,-432.922533,27.884,-1468.2687760331,-1476.17727196,-1483.881199953,-1371.16364081
gdb_115066,COC1CC=CC2CC12,3.06179,1.29574,1.0135,0.7798,84.16,-0.2253,0.0211,0.2464,1233.0118,0.183797,-387.081271,-387.072776,-387.071832,-387.114482,32.879,-2032.6522531601,-2045.9861919011,-2057.841091929,-1890.86659461
gdb_86133,OC1CC(O)C(=O)C1=O,2.56883,1.47746,0.98473,1.8592,61.94,-0.2535,-0.1126,0.1409,1122.5544,0.110772,-494.919866,-494.91137,-494.910426,-494.953163,31.065,-1522.3694644681,-1530.369576709,-1538.666500707,-1419.9825859921
gdb_90724,CC1OC2C1CC21CO1,4.28287,1.14622,1.03893,2.0407,75.62,-0.2409,0.056,0.2969,1198.7669,0.158428,-422.972269,-422.964185,-422.96324,-423.005081,31.169,-1827.9192842931,-1839.7333962361,-1850.401676745,-1698.9981877521
gdb_100945,CCC(O)C(CO)OC,2.45264,1.03668,0.86618,2.228,78.73,-0.2501,0.07,0.3201,1475.2975,0.203938,-462.55217,-462.541274,-462.54033,-462.588173,39.611,-2054.4512883111,-2068.054428413,-2081.095320451,-1900.5346257731
gdb_83078,OC1C2OC=NC12C=O,2.87143,1.55365,1.31348,2.9923,62.65,-0.2472,-0.0348,0.2125,960.4718,0.099974,-473.812951,-473.805302,-473.804358,-473.845141,28.114,-1443.351021152,-1450.994080772,-1458.698008765,-1346.902887852
gdb_120671,OCCC1NC11CCC1,4.25687,0.73807,0.69384,1.9297,83.45,-0.2364,0.081,0.3174,1692.5994,0.194186,-404.307974,-404.298375,-404.297431,-404.343126,35.642,-2025.963634729,-2039.4927287691,-2051.940624802,-1878.402383343
gdb_43384,O=C1C=CCC2CCN12,2.38579,1.97414,1.1507,4.3969,78.61,-0.2313,-0.0274,0.2039,1049.5982,0.150586,-401.980027,-401.972622,-401.971677,-402.012003,28.688,-1820.8591805341,-1832.210818344,-1842.286102848,-1698.046884108
gdb_38490,C1C2CC34CC3(CO4)N12,3.35026,1.72151,1.60694,1.7451,73.19,-0.2134,0.0522,0.2656,902.6004,0.149367,-401.855323,-401.848695,-401.84775,-401.885837,28.041,-1742.6062981981,-1754.4455105011,-1764.520795005,-1618.8765836141
gdb_52220,O=CCCC1CC1C=O,3.73093,0.62993,0.57753,2.7988,79.2,-0.2524,-0.0291,0.2233,1864.2096,0.156532,-423.032925,-423.023181,-423.022237,-423.069327,33.833,-1865.981470197,-1876.7539172001,-1887.422825218,-1739.313130966
gdb_90242,CC1OC23CCC2C1C3,3.38077,1.48573,1.39366,1.3614,83.47,-0.2213,0.0795,0.3008,1045.068,0.183886,-387.007967,-387.000552,-386.999608,-387.039202,31.397,-1986.6533334241,-2000.6649818851,-2012.519881913,-1843.62771709
gdb_119139,CC(O)C1(CCO)CC1,2.3304,1.0265,0.84684,0.6922,81.52,-0.263,0.0692,0.3322,1469.4934,0.2036,-425.406514,-425.395772,-425.394828,-425.442452,39.888,-2099.7266901701,-2113.4270941671,-2126.467986205,-1946.0252632191
gdb_69911,CC12NC1C1NC2C1=O,2.88488,1.70993,1.39041,1.7979,72.33,-0.2305,-0.0001,0.2304,960.5688,0.137393,-417.949007,-417.941784,-417.94084,-417.980411,28.962,-1652.78968001,-1663.366344205,-1672.849260213,-1535.995822403
gdb_101978,C(C(C=O)(C=O)C#N)O,1.99896,1.41911,1.18344,3.9175,63.95,-0.2899,-0.0997,0.1901,1094.6867,0.097131,-473.829238,-473.819676,-473.818732,-473.86473,32.07,-1453.5712602351,-1460.0138951381,-1467.7178231311,-1359.195161653
gdb_110542,CCC1C2C3CC1CN23,3.31424,1.30222,1.25173,1.7792,83.76,-0.2323,0.0862,0.3185,1143.0543,0.197824,-367.215748,-367.208144,-367.2072,-367.247815,31.069,-2104.7668424581,-2119.5484444621,-2131.996340495,-1955.5257494791
gdb_82699,CC1C2OC3C2C13C=O,2.8578,1.55733,1.21818,2.5732,73.2,-0.2434,-0.0277,0.2157,1036.9753,0.134571,-421.770438,-421.762549,-421.761605,-421.802922,29.793,-1701.6111352281,-1711.770505938,-1721.253421946,-1585.8551775071
gdb_24472,c1cnc-2nc[nH]cc12,3.99913,1.73005,1.20762,6.7813,80.04,-0.207,-0.0471,0.1599,938.1531,0.106312,-395.792691,-395.786802,-395.785858,-395.822775,24.042,-1543.114284499,-1551.862387468,-1559.566315461,-1445.496474423
gdb_86462,CC1CC(C)CC(O)C1,1.59321,1.57701,0.84532,1.4601,89.21,-0.2571,0.0781,0.3352,1456.5976,0.229582,-389.526178,-389.516329,-389.515385,-389.560102,38.755,-2311.1501599951,-2327.1886625261,-2341.415546574,-2143.069991818
gdb_6124,CC1CC(C)(C)C1=O,2.96766,1.63823,1.43137,2.5722,75.39,-0.23,-0.0139,0.2161,1014.4257,0.174672,-349.029823,-349.020543,-349.019599,-349.063411,33.985,-1904.2162210761,-1916.168384999,-1927.430916531,-1771.794251824
gdb_43350,O=C1C=CC2COC1O2,2.93925,1.85047,1.48977,4.2009,66.62,-0.2358,-0.0639,0.1719,886.5558,0.114842,-457.783084,-457.776547,-457.775603,-457.814008,25.704,-1573.2133811931,-1582.4434110741,-1590.740335072,-1469.593447532
gdb_122382,CCOCC1C2COC12,4.55652,0.7372,0.72417,1.6745,80.04,-0.2357,0.08,0.3156,1674.033,0.181438,-424.167211,-424.157882,-424.156937,-424.202622,33.727,-1949.9045238571,-1962.714492583,-1974.568765102,-1809.2433614351
gdb_20118,O=C(C1CO1)N1CC1,4.99778,1.36644,1.19919,4.3563,63.63,-0.254,-0.0152,0.2389,997.5834,0.118168,-399.763162,-399.755579,-399.754634,-399.795965,26.595,-1452.2892593481,-1460.862287306,-1469.159211304,-1352.2379693701
gdb_107257,COC12CC1C1OC21C,2.81704,1.53146,1.15867,2.1644,75.13,-0.2104,0.0705,0.2809,1108.0129,0.156588,-422.936196,-422.927435,-422.926491,-422.969519,33.451,-1805.2831521361,-1816.672440486,-1827.341348504,-1676.6827126941
gdb_133045,CNc1ncc(cn1)F,5.08121,1.01702,0.85222,1.5605,73.22,-0.2136,-0.0375,0.1761,1266.8259,0.113493,-458.147281,-458.139223,-458.138279,-458.180586,28.92,-1532.04439823,-1540.3193594131,-1548.616283411,-1429.593513836
gdb_106643,CCC12CC1(C)C(=N)O2,2.67094,1.30022,1.04628,2.9375,81.77,-0.2523,0.026,0.2783,1242.3952,0.16948,-403.139182,-403.129803,-403.128859,-403.173344,34.927,-1920.3877555151,-1932.2777960471,-1943.53970007,-1785.5762319911
gdb_116432,OCC1OCCCC1=O,2.43225,1.4003,0.93986,3.9213,71.78,-0.2382,-0.0279,0.2103,1237.8988,0.159614,-460.181802,-460.173124,-460.17218,-460.215506,32.459,-1822.7272748271,-1834.168018915,-1844.836926933,-1694.109892642
gdb_124463,CC(C)([NH3+])C1=CN=N[N-]1,3.19392,1.21434,1.08502,5.7266,76.77,-0.2456,0.0094,0.255,1183.3683,0.160452,-415.391544,-415.382664,-415.38172,-415.424977,33.746,-1769.2679005901,-1780.5812603511,-1791.250168369,-1640.0161068061
gdb_42616,O=C1C2C3NC(=O)N1C23,2.66127,2.19927,1.48748,6.2321,61.69,-0.2577,-0.0347,0.223,838.3188,0.090754,-452.750076,-452.74375,-452.742806,-452.780842,24.873,-1391.968074196,-1399.552775479,-1406.663707467,-1301.2597657191
gdb_129466,c1c(con1)CC(=O)N,4.5162,0.90458,0.8927,1.8363,66.97,-0.2476,-0.0249,0.2227,1287.9552,0.113009,-453.971171,-453.962836,-453.961892,-454.005939,29.472,-1530.3645566371,-1538.465697827,-1546.762621825,-1428.796577406
gdb_13585,CC1CN1C(=O)C=O,3.44574,1.68032,1.26575,2.5134,63.97,-0.2485,-0.0785,0.17,952.8215,0.116814,-399.801724,-399.793486,-399.792542,-399.834805,28.547,-1476.487261406,-1484.649270969,-1492.9468224761,-1376.61041893
gdb_78564,CC12C3C(O)C1C(=O)N23,2.41016,1.74808,1.27508,3.8541,69.03,-0.2436,0.0012,0.2449,1006.1382,0.12335,-437.842451,-437.83456,-437.833616,-437.874707,30.055,-1598.1957695011,-1607.4647049401,-1616.3546249431,-1488.674113695
gdb_77881,CC1C2N(C)C2(C)C1=O,2.13249,1.61396,1.2753,2.1247,80.41,-0.2222,-0.0176,0.2046,1124.3304,0.168563,-403.125298,-403.115621,-403.114677,-403.159422,35.455,-1911.675420559,-1923.378463409,-1934.640367432,-1776.840051693
gdb_71766,CC12CC3C4CC1N2C34,3.1428,1.83646,1.59242,1.5642,80.33,-0.2275,0.09,0.3175,934.6939,0.174238,-366.011475,-366.004641,-366.003697,-366.04215,29.054,-1976.9263164151,-1990.4139948611,-2001.675898884,-1840.1826926801
gdb_51196,O=COC12CC3C1N3C2,4.78088,1.08523,1.01968,2.9029,69.17,-0.2537,-0.0031,0.2505,1151.5763,0.124165,-437.829584,-437.822228,-437.821284,-437.862252,27.659,-1590.1216111981,-1599.726263952,-1608.616183955,-1480.8584891001
gdb_111233,CCC1C2CC1CCC2,3.01024,1.15513,1.06128,0.0622,91.66,-0.2668,0.0841,0.351,1320.3042,0.232278,-352.365836,-352.357198,-352.356254,-352.398832,34.885,-2347.20996468,-2364.0090081191,-2378.235892167,-2178.8034918231
gdb_100780,CCC(C)C(O)C1CC1,3.04939,0.90344,0.74359,1.4371,89.26,-0.2568,0.0757,0.3325,1634.235,0.226963,-389.483609,-389.472524,-389.47158,-389.520009,41.047,-2284.4377293741,-2299.7006307811,-2313.927514829,-2117.9112734811
gdb_105369,CCC1(CN2CC2)CO1,3.0656,0.97201,0.87593,1.7618,82.48,-0.2384,0.0807,0.3191,1448.3508,0.192766,-404.296918,-404.287236,-404.286292,-404.332124,35.825,-2019.025895225,-2032.5029060181,-2044.950802051,-1871.4985293251
gdb_44864,O=C1NC2CC1N1CC21,3.32833,1.6888,1.52731,4.5921,70.82,-0.2356,0.0195,0.2551,905.5671,0.140071,-418.008319,-418.002018,-418.001073,-418.038683,26.745,-1690.008493818,-1701.163721311,-1710.64600981,-1572.562026851
gdb_118336,C(CO)N(C=N)C(=O)N,2.16072,1.37273,0.94635,2.5238,71.6,-0.2417,0.0053,0.247,1249.8286,0.147742,-472.445781,-472.436027,-472.435082,-472.481047,34.917,-1678.897191955,-1688.772928597,-1698.848213101,-1557.277162629
gdb_62050,NC(CCC1CC1)C#N,3.908,0.6611,0.59026,4.8388,83.85,-0.2606,0.0249,0.2855,1870.5629,0.182696,-383.264563,-383.254569,-383.253625,-383.300393,36.332,-1986.794522949,-1999.1871981901,-2011.042098218,-1846.292120304
gdb_98577,C1C=C(CO1)C(=O)CO,4.12672,0.93094,0.77055,2.4811,73.51,-0.2457,-0.0555,0.1902,1415.0682,0.134273,-458.964836,-458.955769,-458.954824,-458.999666,31.538,-1686.9217770471,-1696.341314646,-1705.823603145,-1572.381931768
gdb_75851,CN1C(=N)CN=C1C#N,3.23266,1.38715,0.98251,2.9608,75.52,-0.245,-0.0659,0.1791,1128.2083,0.113568,-413.02201,-413.013538,-413.012594,-413.056088,29.592,-1538.067229612,-1546.082402069,-1554.379326067,-1435.962102677
gdb_102981,CC1C(C)C1(CO)C#N,1.91693,1.35544,1.11934,3.6741,80.54,-0.2762,0.0271,0.3033,1238.5615,0.169257,-403.152842,-403.142478,-403.141534,-403.188185,37.139,-1928.9595284551,-1940.2314726221,-1951.493376645,-1794.88909306
gdb_119961,COCC1C(O)C1C=O,2.71733,0.88321,0.77467,2.0542,74.97,-0.2448,-0.0222,0.2226,1526.2865,0.156387,-460.133937,-460.123887,-460.122942,-460.169889,35.111,-1792.6915565421,-1803.271358282,-1813.939638791,-1665.4848145891
gdb_123552,C1C2CC1C1=NON=C21,4.08372,1.63207,1.41616,5.1427,70.36,-0.2745,-0.0276,0.2468,897.8615,0.115907,-416.728864,-416.723087,-416.722143,-416.758865,24.132,-1514.990586137,-1524.6975228581,-1532.9944468561,-1410.6872951751
gdb_125761,Cc1c(c(on1)CO)N,2.999,1.27986,0.93429,2.9489,72.48,-0.2085,-0.0026,0.2059,1230.3903,0.13585,-455.137117,-455.128019,-455.127075,-455.171014,33.148,-1634.154545237,-1643.554002548,-1653.036918556,-1518.669043895
gdb_85877,CC1CC(C)(C)C1C#C,2.01544,1.51422,1.0738,0.673,91.78,-0.2504,0.0515,0.3019,1265.0741,0.203111,-351.127246,-351.116963,-351.116019,-351.161673,39.71,-2197.8352122841,-2211.8248979301,-2224.865789968,-2043.6976665781
gdb_47706,C1CC(=O)NC(=O)OC1,2.32659,1.69781,1.05898,3.7512,66.45,-0.2667,-0.0228,0.2439,1086.7528,0.12628,-475.098024,-475.090148,-475.089204,-475.131308,28.708,-1621.8942743951,-1631.17199496,-1640.061914963,-1512.761674169
gdb_60562,CC(C1CC1O)N1CC1,2.85857,1.08788,0.90987,1.843,82.85,-0.2261,0.0767,0.3028,1366.5095,0.1929,-404.295981,-404.286299,-404.285355,-404.330561,36.67,-2018.4379192921,-2031.914930085,-2044.362826118,-1870.5177327581
gdb_75935,OC1C(=O)OCC11CC1,2.74477,1.59103,1.15027,3.2628,68.02,-0.2708,0.0014,0.2722,1055.1216,0.13639,-458.988978,-458.98106,-458.980116,-459.021396,30.344,-1702.071099325,-1712.2116447651,-1721.694560773,-1586.017702338
gdb_102719,CCC(CC1CO1)C#N,3.16517,0.91489,0.7493,5.4151,79.82,-0.2736,0.0357,0.3093,1544.8995,0.16946,-403.145596,-403.135652,-403.134708,-403.181542,35.069,-1924.4125982411,-1935.9480961881,-1947.210000211,-1790.7205507731
gdb_40135,C1CC12C=CCN=CO2,3.12443,1.46761,1.11164,1.9892,81.41,-0.2343,0.0158,0.2501,1109.0642,0.148349,-401.932233,-401.924354,-401.92341,-401.965309,30.32,-1790.8680153881,-1801.9222139321,-1811.998125945,-1668.7459788621
gdb_91401,CC1CC2CC(C1)C=C2,2.78868,1.50007,1.32983,0.1208,88.7,-0.2309,0.0222,0.2531,1105.6383,0.209855,-351.185106,-351.177478,-351.176533,-351.216569,32.39,-2234.1428830241,-2249.7986050651,-2262.838869594,-2078.1454006421
gdb_68212,CC12CC(O1)C(C=O)=C2,4.34563,1.12612,1.03238,3.8139,76.79,-0.2495,-0.0692,0.1803,1177.0847,0.134948,-421.799351,-421.791455,-421.790511,-421.831791,30.154,-1719.7543029451,-1729.909281092,-1739.3921971,-1603.970734828
gdb_1201,C#CC#CC(=O)N,11.40753,1.11134,1.01268,3.7399,66.57,-0.2572,-0.0595,0.1977,1040.5382,0.064847,-322.150234,-322.142692,-322.141748,-322.182151,25.542,-1108.880566535,-1113.036558642,-1118.369757633,-1044.398369204
gdb_65124,CC1(CC1)C1C2CC1C2,3.18241,1.26064,1.1584,0.1093,89.36,-0.2602,0.0958,0.356,1202.2103,0.206938,-351.090347,-351.082044,-351.0811,-351.123042,33.832,-2174.6807576931,-2189.9129111591,-2202.953803197,-2019.4563663991
gdb_10494,OCC1(CC#N)CO1,3.41689,1.4742,1.20613,4.0261,60.96,-0.2796,0.0215,0.3012,990.6013,0.117792,-399.785742,-399.777664,-399.77672,-399.818677,28.884,-1466.4584125681,-1474.7208235711,-1483.018375078,-1366.4899537781
gdb_45593,O=C1CN2CCCCC12,2.74052,1.53481,1.26563,2.6495,77.7,-0.2172,-0.0229,0.1942,1066.2166,0.173025,-403.151967,-403.144122,-403.143178,-403.184391,30.762,-1928.41045808,-1941.263097418,-1952.525001441,-1792.508323914
gdb_31320,CCc1cc[nH]c1C=O,2.24097,1.40615,0.92315,2.7648,84.51,-0.2249,-0.0413,0.1836,1270.6498,0.148661,-402.015553,-402.006897,-402.005953,-402.049698,31.724,-1843.152065268,-1853.718689319,-1863.794601332,-1721.700835863
gdb_46595,O=C1NCC23CC12CO3,2.89341,1.75692,1.44133,2.6126,67.69,-0.2366,0.0152,0.2518,922.1659,0.126351,-437.861406,-437.854439,-437.853495,-437.892686,27.494,-1610.090202596,-1619.9389563511,-1628.828876354,-1499.9560980061
gdb_1180,CC(C)(C#C)OC,3.92442,1.92056,1.8126,1.4882,66.27,-0.2509,0.0464,0.2972,814.529,0.14436,-309.673807,-309.665,-309.664056,-309.706504,31.893,-1585.003647794,-1594.586337733,-1604.070508759,-1474.5206482
gdb_121783,C#CC(CCCO)C#C,2.75116,0.75195,0.6129,1.597,83.73,-0.2616,0.0336,0.2952,1776.7873,0.155283,-385.811544,-385.800791,-385.799847,-385.84809,38.233,-1863.7387530311,-1873.878670962,-1884.54757898,-1737.416798768
gdb_70979,CC12CC3(OC1C23)C=O,3.63628,1.30056,1.13076,2.7427,73.03,-0.2403,-0.0424,0.1979,1100.9225,0.133802,-421.767643,-421.759574,-421.75863,-421.800599,30.379,-1699.8572475731,-1709.903666663,-1719.386582671,-1584.3974741
gdb_82146,CC1C2OC2C1OC=N,3.25642,1.11165,0.96438,4.724,74.62,-0.253,0.0213,0.2743,1256.2257,0.146097,-439.036996,-439.028202,-439.027257,-439.071635,31.698,-1719.9318879921,-1730.4112882921,-1740.486572796,-1598.534624361
gdb_102665,C1CN1CC(CO)CO,3.03962,0.81837,0.71992,2.778,79.31,-0.2394,0.0659,0.3053,1630.1259,0.193695,-441.439928,-441.429886,-441.428942,-441.475582,36.846,-1972.0901045521,-1985.340584596,-1997.788480629,-1824.587839012
gdb_68932,OC12CC1(O)CCCC2,2.32218,1.68262,1.22366,2.3566,77.54,-0.228,0.0658,0.2938,1096.7515,0.183286,-424.228068,-424.219569,-424.218625,-424.260426,34.735,-1988.0928390701,-2001.423640266,-2013.278540294,-1845.515891671
gdb_119879,COCC1=CCCC1C,2.89767,0.97321,0.75919,1.1219,89.48,-0.224,0.0354,0.2595,1578.6696,0.20513,-388.299733,-388.289715,-388.288771,-388.33517,36.483,-2169.3965044041,-2183.5518524261,-2196.592744464,-2015.636719116
gdb_124415,CC(C#N)C1=CN=NN1,3.29279,1.23177,0.96226,4.062,70.66,-0.2692,-0.0136,0.2557,1170.1552,0.114117,-413.002174,-412.994063,-412.993118,-413.036429,28.712,-1525.6199610881,-1533.861664294,-1542.157960783,-1423.625903246
gdb_97167,CC1=CCOC(=NC)C1,3.2227,1.13459,0.88794,2.9257,84.96,-0.236,0.0118,0.2478,1359.8604,0.170027,-403.171115,-403.161529,-403.160585,-403.206678,34.221,-1940.426000412,-1952.186146581,-1963.448050604,-1806.493616997
gdb_126685,CCN(C)c1cnoc1,3.10454,1.1795,0.93642,4.2073,78.1,-0.1973,-0.0029,0.1945,1276.7783,0.15912,-419.184975,-419.17592,-419.174976,-419.219355,32.875,-1800.519103808,-1811.7232770031,-1822.392185021,-1672.221751213
gdb_111400,OCC1C(C=O)C2CN12,2.20555,1.561,1.1054,3.311,71.54,-0.2438,-0.033,0.2108,1120.9501,0.146763,-439.031542,-439.022848,-439.021903,-439.065654,31.739,-1716.5094539061,-1727.0516051061,-1737.12688961,-1594.7814930321
gdb_36643,N#CCCC1C2CC1O2,5.74764,0.71151,0.69905,2.3334,76.76,-0.2494,0.0304,0.2798,1584.3286,0.147769,-401.888877,-401.880664,-401.87972,-401.922831,30.377,-1763.661735184,-1774.5063457221,-1784.582257735,-1642.09065156
gdb_61176,CC(C#N)C(O)CC#C,3.49009,0.84319,0.77806,4.9496,78.5,-0.274,0.0198,0.2938,1484.6481,0.144347,-401.926471,-401.916027,-401.915083,-401.962407,36.969,-1787.25230853,-1796.696946489,-1806.772858502,-1666.924947744
gdb_93982,CC1CCC(C=O)C1=O,2.24754,1.38731,1.15019,2.7504,75.87,-0.2448,-0.0371,0.2076,1163.3714,0.15838,-423.075873,-423.06689,-423.065945,-423.11044,32.709,-1892.9317267291,-1904.1817080811,-1914.84998859,-1765.1119084831
gdb_106321,CCC12CC(O)C1N2C,2.90228,1.18294,1.03655,2.169,83.05,-0.2257,0.0692,0.2949,1279.5107,0.192733,-404.303202,-404.293383,-404.292439,-404.337601,36.963,-2022.9691617811,-2036.3602038411,-2048.808099874,-1874.9353961181
gdb_52072,N=COCC1(CC1)C=O,2.68667,1.13057,0.91814,3.9445,75.84,-0.2553,-0.0311,0.2243,1303.9574,0.14604,-439.078619,-439.069335,-439.068391,-439.113788,32.966,-1746.050695099,-1756.2226159891,-1766.298528002,-1624.986011238
gdb_786,c1c(n[nH]n1)O,9.81669,3.7809,2.7296,1.2703,39.79,-0.2405,-0.0028,0.2377,431.818,0.064229,-317.408548,-317.403907,-317.402963,-317.436318,16.703,-877.272014707,-882.357975152,-887.098805647,-818.69844212
gdb_89436,CC1CC2(C)OC3C1C23,2.86507,1.63419,1.4061,1.6159,80.69,-0.2197,0.0872,0.3069,1038.1954,0.183037,-387.071871,-387.063868,-387.062923,-387.103748,32.694,-2026.75366856,-2040.3963417291,-2052.250614248,-1884.1309130041
gdb_7309,CC(OC=N)C(C)=O,3.67955,1.26642,0.99569,2.3217,67.65,-0.2524,-0.0246,0.2278,1158.3981,0.138652,-401.018552,-401.009088,-401.008144,-401.054134,32.234,-1612.206162944,-1621.375951961,-1630.859495478,-1500.527758705
gdb_7369,CCCN(C)C(=O)N,3.60798,1.20294,0.96948,3.5231,72.71,-0.2273,0.0633,0.2906,1255.5465,0.176609,-382.365082,-382.355146,-382.354202,-382.400395,34.906,-1817.043298305,-1828.582561306,-1839.845092838,-1685.08756824
gdb_100263,CCC(C)(CC)C(=O)C,1.90617,1.25352,1.14139,2.4642,88.37,-0.2355,-0.008,0.2275,1340.7909,0.225393,-389.524178,-389.512513,-389.511569,-389.560911,42.712,-2309.8951419951,-2324.7940881821,-2339.02097223,-2143.577646599
gdb_10419,NCC1(CCO1)C#N,2.53868,2.06645,1.44924,5.2148,64.95,-0.2492,0.0103,0.2595,910.7811,0.130692,-379.902722,-379.894482,-379.893538,-379.9358,29.256,-1527.593476893,-1536.642784182,-1545.533331694,-1420.977187757
gdb_3576,CC1C2C3OC3C12,4.67149,3.00623,2.49291,1.7951,59.18,-0.228,0.0573,0.2853,604.7126,0.124609,-308.428791,-308.422555,-308.421611,-308.45927,23.673,-1431.596522564,-1441.015432654,-1449.31361167,-1333.09266978
gdb_122631,CCCCC1OCC1C,3.65168,0.67863,0.61159,1.6944,90.04,-0.2391,0.0858,0.3249,1957.7928,0.227823,-389.486646,-389.475806,-389.474862,-389.52408,38.747,-2286.3434742071,-2301.7601153191,-2315.986999367,-2120.4658626201
gdb_19632,C#CC12C3C4C1N4C23,6.28622,1.72462,1.6592,1.4806,68.68,-0.2153,0.0197,0.235,774.5506,0.094818,-324.163134,-324.157116,-324.156172,-324.193004,24.018,-1349.4606145361,-1357.239843609,-1364.351403106,-1261.451849777
gdb_119177,C1CC1(CCO)N2CC2,3.13795,0.95209,0.81352,1.9879,82.6,-0.2198,0.0787,0.2986,1475.7356,0.192849,-404.287109,-404.277265,-404.276321,-404.322905,36.593,-2012.8706594441,-2026.2460137791,-2038.693909812,-1865.7135238541
gdb_97696,CCC#CC1(CO1)C#C,2.87173,0.82321,0.69535,2.0137,86.01,-0.2503,0.0021,0.2524,1660.0501,0.132141,-384.602376,-384.592444,-384.5915,-384.639845,35.033,-1732.8265704331,-1741.7045677651,-1751.187483773,-1620.4547687491
gdb_32741,CCNc1c(nco1)C,3.18453,1.04119,0.8122,2.758,80.6,-0.1932,0.0225,0.2157,1438.4043,0.159382,-419.242218,-419.232818,-419.231874,-419.27745,33.436,-1836.439601495,-1847.4272840851,-1858.096192103,-1708.676886568
gdb_22408,OCCC1CC(C1)=NO,6.36305,0.59877,0.5706,1.6383,80.47,-0.2407,0.0088,0.2495,1897.0764,0.168879,-440.226639,-440.216676,-440.215732,-440.262543,35.922,-1838.5919573651,-1850.114905132,-1861.376809155,-1704.617530847
gdb_10784,OC1C(O)C(O)C1O,2.46742,2.46729,1.6614,0.9866,55.27,-0.2715,0.0377,0.3092,811.2825,0.131624,-457.994151,-457.987127,-457.986182,-458.025407,27.943,-1472.4894015671,-1482.301132291,-1491.191052294,-1364.577933855
gdb_4202,ON=C1C2CCC1N2,4.24334,1.60547,1.55448,0.1657,68.44,-0.2293,0.0196,0.2489,875.3666,0.132802,-379.842434,-379.835706,-379.834762,-379.873241,26.363,-1489.7622143011,-1499.7603151981,-1508.65086271,-1381.720852226
gdb_82062,OC1C2OC2C11CCC1,2.82628,1.45909,1.26995,1.8461,74.39,-0.2473,0.0771,0.3245,1067.2931,0.159185,-422.970408,-422.962425,-422.96148,-423.003085,31.177,-1826.7514900441,-1838.628980396,-1849.297260905,-1697.745679788
gdb_11373,C1C(=O)OC(=N1)CO,6.22945,1.30595,1.09428,2.5935,55.61,-0.2707,-0.0208,0.2499,999.88,0.094968,-435.775561,-435.768227,-435.767283,-435.807689,25.613,-1323.73651059,-1330.688055292,-1337.799614789,-1236.376590137
gdb_13283,CCOCC1CCO1,6.66481,0.85025,0.7994,1.3983,72.37,-0.2445,0.0775,0.322,1476.0829,0.175936,-386.113203,-386.10406,-386.103116,-386.148356,31.514,-1819.8620687331,-1831.89957388,-1843.162105412,-1688.166127394
gdb_84834,CC1C=CCC2(O)CC12,2.61488,1.49779,1.10954,1.1057,83.77,-0.2385,0.0251,0.2636,1163.2262,0.183008,-387.095739,-387.087173,-387.086229,-387.128324,34.427,-2041.731053372,-2055.0204389741,-2066.875339002,-1899.5525741881
gdb_122093,CNC(CCCO)C#N,2.9396,0.68225,0.57158,4.006,80.69,-0.2441,0.03,0.2741,1915.5464,0.181157,-420.40157,-420.390536,-420.389592,-420.438892,38.046,-1936.091795749,-1947.8312341211,-1959.686134149,-1796.26961286
gdb_66125,OC1(CCN2CC12)C#N,2.72534,1.47324,1.32009,3.5974,71.46,-0.2505,0.0043,0.2548,1023.8131,0.136834,-417.992679,-417.984714,-417.98377,-418.025013,30.749,-1680.1942530581,-1690.3053055751,-1699.788221583,-1563.983978821
gdb_48453,O=CC1(CNC1=O)C#C,1.86608,1.69658,1.28346,3.0219,70.37,-0.2527,-0.0451,0.2076,1040.3741,0.09847,-436.673411,-436.664641,-436.663697,-436.707277,31.047,-1492.464268055,-1499.4045175951,-1507.108445588,-1397.323863511
gdb_90697,CC1CN2C1C=CC2=O,2.68723,1.64064,1.33703,4.3771,77.36,-0.2403,-0.0344,0.2059,1015.3991,0.149611,-401.975754,-401.968188,-401.967244,-402.007852,29.343,-1818.177834577,-1829.4284434381,-1839.504355451,-1695.4420942491
gdb_10554,OCCC1(CN1)C#C,2.83657,1.64043,1.27083,2.023,70.65,-0.239,0.046,0.2849,1004.3863,0.140577,-363.792448,-363.783694,-363.78275,-363.825813,32.038,-1606.999720771,-1616.6156686871,-1626.099212204,-1494.186152751
gdb_73331,CC12COC3=NCC1N23,2.89268,2.0489,1.42675,3.6581,71.66,-0.249,-0.0234,0.2256,917.6079,0.137756,-417.945615,-417.938727,-417.937783,-417.97656,27.639,-1650.661169482,-1661.448049192,-1670.9309652,-1533.579285244
gdb_10165,COCC(C=O)C=O,2.64709,1.36047,0.93893,2.4192,63.35,-0.2576,-0.0506,0.2071,1197.5978,0.126301,-420.876647,-420.867301,-420.866357,-420.91201,30.537,-1535.4304367941,-1543.7857191291,-1552.676266641,-1430.3521722171
gdb_78283,CC12CC1(C)C1C(O)C21,2.18164,1.66549,1.49098,1.6165,82.04,-0.2344,0.0717,0.3061,1053.0504,0.18146,-387.049675,-387.040624,-387.03968,-387.082623,35.471,-2012.825478796,-2025.8105225331,-2037.665422561,-1870.8747853791
gdb_126102,CCC#Cc1cnn[nH]1,6.87318,0.6574,0.6045,5.2628,86.24,-0.2369,-0.0274,0.2095,1793.9947,0.125424,-396.912948,-396.904391,-396.903447,-396.947913,30.047,-1618.234014398,-1627.0850288431,-1635.974948846,-1510.3081139791
gdb_50202,O=CC1OC2C1CC2=O,2.95244,1.36258,1.26798,5.1814,65.94,-0.2466,-0.0527,0.1938,1023.2022,0.110658,-457.737103,-457.729342,-457.728398,-457.770313,28.071,-1544.3598898641,-1552.821848729,-1561.1187727271,-1442.174441777
gdb_128644,COc1c(=O)[nH]ncn1,2.78259,1.6179,1.02969,2.3241,68.31,-0.2414,-0.0583,0.1832,1078.7569,0.102845,-470.035801,-470.028216,-470.027271,-470.068184,27.439,-1422.316291963,-1429.99888465,-1437.702185134,-1325.629077734
gdb_106723,OCC12CC1(O)C1NC21,2.50633,1.46077,1.18293,3.0679,71.86,-0.234,0.0677,0.3017,1093.5766,0.147524,-439.006475,-438.998076,-438.997132,-439.039614,32.331,-1700.7796858031,-1711.5069521581,-1721.582864171,-1578.441158672
gdb_70632,CC12CC1CCC2C#C,2.36699,1.53923,1.14566,0.7656,87.77,-0.251,0.0572,0.3082,1160.0527,0.182821,-349.932539,-349.923808,-349.922864,-349.965396,34.766,-2075.9974373351,-2089.1839114611,-2101.038811489,-1934.2456642711
gdb_73914,CC1=C(CC2OC12)C#C,2.91092,1.3968,1.02171,1.6543,84.36,-0.2234,-0.0275,0.196,1156.5504,0.134556,-384.658765,-384.650427,-384.649483,-384.691485,31.842,-1768.2111754341,-1778.089422112,-1787.57233812,-1652.8593335091
gdb_60310,CC(C)COC(=N)C#N,3.68662,0.76392,0.66731,3.1342,79.77,-0.2943,-0.0524,0.2419,1687.1261,0.157418,-419.229404,-419.219209,-419.218265,-419.265507,35.782,-1828.3987011691,-1838.887514104,-1849.556422122,-1701.182546581
gdb_62461,OC1(C#C)C2COCC12,3.82432,1.1866,1.16862,2.0896,75.36,-0.2412,0.0292,0.2703,1106.0182,0.134769,-421.770444,-421.761999,-421.761055,-421.803245,31.966,-1701.6149002821,-1711.4253759881,-1720.908291996,-1586.057862914
gdb_115136,COC1OCC(=O)C1=O,2.82807,1.34086,1.06043,3.9345,62.4,-0.2397,-0.1041,0.1356,1127.2201,0.110484,-494.904082,-494.895485,-494.89454,-494.938167,29.882,-1512.4648624121,-1520.4015962441,-1528.6978927331,-1410.5724610281
gdb_108030,OCC12CC3C4C3N1C24,3.96589,1.39723,1.27854,2.1278,73.15,-0.2267,0.0688,0.2955,1017.3789,0.149349,-401.883751,-401.876638,-401.875693,-401.915297,28.775,-1760.4451240501,-1771.9799944881,-1782.055278992,-1637.3629987541
gdb_125417,CC1=NC(=N)C(N)=NN1,3.27789,1.43426,1.00455,3.3446,78.78,-0.2021,-0.0143,0.1878,1138.3697,0.126373,-430.281888,-430.273407,-430.272463,-430.315333,31.61,-1552.196222256,-1561.093672367,-1569.98359237,-1442.700294319
gdb_130963,C(C=O)n1c(=O)[nH]nn1,3.46308,1.12381,0.89598,2.1788,60.87,-0.2611,-0.0498,0.2112,1196.9122,0.088733,-486.064048,-486.05608,-486.055136,-486.098135,27.198,-1291.437367342,-1297.990443829,-1305.101375817,-1202.196802416
gdb_71499,CC12CC3C1CC(=O)C23,2.82307,1.56173,1.41359,3.1437,79.8,-0.2309,-0.0092,0.2216,1013.375,0.160296,-385.88431,-385.876895,-385.875951,-385.915921,30.019,-1909.4000729251,-1921.6346158981,-1932.303523916,-1779.9813617471
gdb_74769,CC1=CC2CC1C2C=O,3.63919,1.17094,1.07837,2.4997,81.8,-0.2208,-0.027,0.1938,1186.8689,0.159031,-385.870145,-385.86202,-385.861075,-385.902905,31.239,-1900.51140794,-1912.3004195231,-1922.968700032,-1771.813704603
gdb_115337,CCC1CCC(C)C1O,3.14581,1.02698,0.88101,1.3656,88.64,-0.2589,0.0645,0.3235,1467.0001,0.229093,-389.51664,-389.50626,-389.505316,-389.55196,39.084,-2305.1649791531,-2320.8702744051,-2335.097158453,-2137.9608135401
gdb_49281,O=CC1=CNCC1C#N,2.10462,1.70872,1.00874,7.782,76.23,-0.2319,-0.0473,0.1846,1120.1768,0.113803,-416.84162,-416.833452,-416.832507,-416.875098,29.105,-1585.745990941,-1593.9525536431,-1602.248850132,-1483.624548772
gdb_19295,COC1C2NC2C1O,3.52068,1.86885,1.50042,2.427,64.23,-0.2288,0.0704,0.2992,882.8332,0.142376,-400.933087,-400.925484,-400.92454,-400.964855,28.665,-1558.576106259,-1568.913689525,-1578.397233042,-1444.504382694
gdb_63253,CC1(CC(=O)C(=O)C1)C,2.62129,1.32033,1.09858,4.6677,75.8,-0.2302,-0.0857,0.1445,1176.225,0.157097,-423.075412,-423.066417,-423.065472,-423.108911,34.253,-1892.64244508,-1903.8848963241,-1914.553176833,-1764.152447222
gdb_75629,CC12CC1(O)C(=O)C2O,2.07336,1.84247,1.23814,3.7275,70.46,-0.2438,-0.0119,0.2319,1043.2539,0.133276,-458.946379,-458.937236,-458.936292,-458.979902,33.889,-1675.3398434341,-1684.711690349,-1694.194606357,-1559.979843892
gdb_91204,CC12C(O)CN1CC2=O,2.07277,1.63935,1.59426,1.8626,71.73,-0.2302,-0.0288,0.2014,1004.28,0.145808,-439.055393,-439.046653,-439.045708,-439.088825,32.699,-1731.476171065,-1741.989456851,-1752.064741355,-1609.321504071
gdb_46327,O=C1COC11CCOC1,3.06637,1.3117,1.19384,1.0319,68.73,-0.2522,-0.0375,0.2147,1085.1168,0.135764,-458.959851,-458.95195,-458.951006,-458.993112,29.102,-1683.7936446821,-1693.944857775,-1703.427773783,-1568.269237782
gdb_38432,C1C2N1CC21CCC=C1,3.98745,1.26392,1.1544,1.7879,84.18,-0.2251,0.021,0.2462,1128.1026,0.173091,-365.975525,-365.968015,-365.967071,-366.007707,30.115,-1954.367367865,-1967.430850227,-1978.69275425,-1818.569400193
gdb_123898,c1c2n(nn1)CCOC2,3.69958,1.57692,1.14908,4.0871,70.14,-0.2502,0.0005,0.2508,1006.5178,0.128426,-434.066665,-434.060003,-434.059059,-434.097912,25.655,-1578.016962588,-1588.056479079,-1596.946399082,-1467.501960035
gdb_3929,c1nnnn1C=O,8.98308,2.20318,1.76925,4.7635,46.26,-0.3075,-0.091,0.2166,620.3852,0.055787,-371.535911,-371.530591,-371.529647,-371.565308,17.869,-904.741221182,-909.401103016,-914.141306002,-844.4388613
gdb_100864,COC(C)C(C=O)C=O,1.92992,1.29428,0.85105,2.4079,74.01,-0.2557,-0.0557,0.2001,1371.1771,0.154272,-460.168076,-460.157383,-460.156439,-460.205015,36.199,-1814.1140862931,-1824.2903997461,-1834.959307764,-1687.5266957231
gdb_26374,CC(C)n1cc[nH]c1=O,2.64527,1.33769,1.10267,3.391,77.11,-0.1887,0.0421,0.2308,1183.1676,0.159725,-419.275402,-419.26631,-419.265366,-419.309578,33.917,-1857.262860151,-1868.443815513,-1879.112723531,-1728.83749572
gdb_10801,C1C(=O)COC(=O)O1,5.22506,1.64005,1.30219,2.3749,51.04,-0.2731,-0.0561,0.217,849.0184,0.083641,-455.661402,-455.65474,-455.653796,-455.692943,23.548,-1264.3716491541,-1270.85632716,-1277.374890652,-1183.380945051
gdb_73067,OC12CCC1C2OC=N,3.3705,1.07157,0.95831,2.1399,74.36,-0.2542,0.0196,0.2738,1264.8933,0.146622,-439.041883,-439.033074,-439.03213,-439.075901,32.438,-1722.9985244751,-1733.4685121401,-1743.544424153,-1601.211577755
gdb_109978,CCN1C(C)CC1C#N,2.13281,1.24541,0.90014,4.4875,84.72,-0.2376,0.0185,0.2561,1372.3957,0.181724,-383.271753,-383.261947,-383.261003,-383.306798,35.742,-1991.306312659,-2003.8169595921,-2015.67185962,-1850.3113154491
gdb_75185,CC1=CCN(CC1)C=O,3.75929,1.02149,0.87849,4.0582,83.97,-0.2367,0.0192,0.256,1360.7902,0.172184,-403.19823,-403.189492,-403.188547,-403.231929,32.74,-1957.4409069471,-1969.733180748,-1980.994457262,-1822.338846756
gdb_97132,CN=C1OCC1OC=N,2.5685,1.14261,0.83247,2.6321,74.19,-0.258,0.0024,0.2604,1366.0206,0.134714,-455.123699,-455.114321,-455.113377,-455.159289,31.734,-1625.734629475,-1634.958384266,-1644.441300274,-1511.31150087
gdb_16908,CC1CN2CC2CO1,3.81572,1.85586,1.45571,0.5249,71.2,-0.2179,0.0891,0.307,914.4933,0.167228,-365.037723,-365.030421,-365.029477,-365.069062,28.575,-1760.5693708321,-1772.873567304,-1783.543102831,-1633.113507806
gdb_92069,CN1CC2NC2CC1=O,2.93941,1.47585,1.05273,3.929,75.88,-0.2307,0.0349,0.2656,1140.2593,0.161547,-419.221857,-419.213549,-419.212605,-419.255208,31.162,-1823.662890746,-1835.335813164,-1846.004721182,-1694.71983139
gdb_99816,CCC([NH3+])(C#C)C([O-])=O,1.89434,1.4933,1.22041,4.8694,73.71,-0.2534,0.0122,0.2657,1146.6494,0.145324,-439.084051,-439.074066,-439.073122,-439.118849,36.57,-1749.4593239871,-1759.1913610681,-1769.2672730811,-1628.1618342871
gdb_22857,CC1=CNC(=N)C1=NO,2.24902,1.74429,0.98902,2.8554,80.67,-0.195,-0.0517,0.1433,1144.7742,0.124211,-434.046536,-434.03788,-434.036936,-434.079622,32.177,-1565.385833927,-1574.174097472,-1583.064017475,-1456.024820425
gdb_39817,C1NC11C2CC1OCC2,2.8278,1.56176,1.54535,1.3518,78.32,-0.2343,0.0843,0.3186,994.3846,0.174115,-403.103895,-403.096613,-403.095669,-403.135271,29.896,-1898.2448454321,-1911.4507723371,-1922.71267636,-1761.685081834
gdb_67102,CC12C3CC11COC2C31,2.59694,2.04737,1.72168,1.607,78.86,-0.2351,0.0931,0.3281,899.5433,0.160734,-385.802514,-385.795596,-385.794652,-385.833319,28.83,-1858.072346761,-1870.6187617071,-1881.287669725,-1728.1478633291
gdb_29524,c1c(c2c([nH]1)CCO2)N,3.0264,1.60749,1.0686,2.311,76.23,-0.1715,0.0483,0.2198,1089.9177,0.138707,-418.019369,-418.01126,-418.010316,-418.051858,30.702,-1696.942468268,-1706.963159489,-1716.446075497,-1580.829457926
gdb_101659,CCC(C)OC(C)C=O,2.06826,0.96461,0.8725,2.0374,83.42,-0.2417,-0.029,0.2127,1540.1167,0.201082,-425.441568,-425.430098,-425.429154,-425.479187,40.322,-2121.7233906561,-2134.966968101,-2148.007860139,-1969.0768063341
gdb_24514,c1coc2c1cncn2,4.14966,1.73512,1.22352,3.1658,71.57,-0.2482,-0.0485,0.1997,913.6391,0.094001,-415.684991,-415.679348,-415.678403,-415.714958,22.537,-1487.8025036941,-1495.816421133,-1502.926725612,-1396.8488391981
gdb_58491,CC(O)C1(C)OC1C#N,2.25387,1.2774,1.08118,4.821,72.88,-0.2778,-0.0018,0.276,1207.1383,0.144485,-439.077691,-439.067794,-439.06685,-439.112393,35.807,-1745.4683667471,-1755.2556246201,-1765.331536633,-1624.1106361831
gdb_37144,C1OCC23OC12C1OC31,3.35565,1.70417,1.69577,1.3727,62.45,-0.2553,0.0462,0.3015,847.5174,0.11321,-457.666988,-457.660614,-457.65967,-457.697586,25.493,-1500.3620963291,-1509.6944101771,-1517.9913341751,-1396.537594734
gdb_109128,CCC1=CCC(=O)OC1,4.21444,0.95715,0.82696,4.6362,78.77,-0.2501,0.0057,0.2558,1406.515,0.159179,-423.077002,-423.068002,-423.067058,-423.112002,32.5,-1893.6401843901,-1904.8794980891,-1915.548406107,-1766.0920775411
gdb_60172,CC(C)OC1CC1(C)O,2.88193,0.97805,0.89376,0.5602,83.28,-0.2293,0.0794,0.3088,1455.8175,0.201705,-425.411362,-425.400512,-425.399568,-425.447111,40.579,-2102.7688538021,-2116.401486827,-2129.442378865,-1948.94882765
gdb_26320,CC(C)c1cc(oc1)N,3.9332,0.9688,0.8264,1.582,82.84,-0.1815,0.0434,0.2249,1435.6122,0.170717,-403.184892,-403.175396,-403.174452,-403.219249,35.687,-1949.0711919051,-1960.887813884,-1972.149717907,-1814.382032636
gdb_56128,CC(=O)NCC(=O)C=O,5.14203,0.68118,0.60596,0.9612,69.49,-0.2553,-0.109,0.1463,1731.9604,0.119931,-475.067562,-475.057248,-475.056304,-475.106858,33.551,-1602.7790952371,-1610.5269488601,-1619.416868863,-1497.419079119
gdb_78333,CC1C2C1C1(CN1)C2=O,2.78779,1.37581,1.04924,4.5815,78.64,-0.2312,-0.0144,0.2167,1177.6903,0.147349,-401.910151,-401.90193,-401.900985,-401.942832,31.403,-1777.0113616501,-1787.8509521161,-1797.92623662,-1654.6414590691
gdb_16089,N#CC12CC1N=CO2,4.80409,1.83641,1.57158,2.9931,59.39,-0.2781,-0.019,0.2591,774.0791,0.08525,-377.521877,-377.515825,-377.514881,-377.552057,22.792,-1289.295051616,-1296.163137621,-1302.681701113,-1207.602164942
gdb_106507,COC12CC(C1)CC=C2,3.19938,1.40928,1.22361,1.1398,83.09,-0.2334,0.0195,0.2529,1112.8006,0.183858,-387.079814,-387.071823,-387.070879,-387.111873,32.369,-2031.737972547,-2045.3881758241,-2057.243075852,-1889.229423629
gdb_76986,CC1C(C=O)C2CC12C,2.76777,1.36307,1.14535,2.6714,83.14,-0.2346,-0.0187,0.2159,1169.5892,0.180759,-387.078988,-387.069551,-387.068607,-387.113116,35.236,-2031.219650113,-2043.962475376,-2055.817375404,-1890.009417316
gdb_95394,CC1NCC=C(C)C1=O,2.23254,1.64193,1.1202,2.7652,81.95,-0.2123,-0.0462,0.1661,1157.8409,0.171587,-403.182104,-403.17304,-403.172095,-403.215752,34.105,-1947.321696813,-1959.4094026801,-1970.670679194,-1812.187633663
gdb_17791,OCCC1C2CC1O2,5.97745,1.0137,0.99517,1.7578,68.11,-0.2354,0.0743,0.3097,1199.8091,0.153503,-384.855858,-384.848066,-384.847122,-384.88868,28.902,-1658.7183850421,-1669.82654936,-1679.903088882,-1538.9306819961
gdb_64108,CC1(CCC(=C1)C#C)C,3.39071,1.00066,0.93683,0.7573,95.63,-0.2239,-0.0144,0.2095,1372.1451,0.181066,-349.952294,-349.942785,-349.941841,-349.986104,36.811,-2088.39387763,-2101.0921497541,-2112.947049782,-1947.2401206431
gdb_97017,C[NH+]=C1[CH-]C(=O)C=CN1,2.91478,1.28587,0.89839,7.3503,80.24,-0.2044,-0.0018,0.2026,1254.2222,0.138292,-418.061686,-418.053447,-418.052503,-418.094402,31.373,-1723.4967666211,-1733.4358816721,-1742.91879768,-1607.526200822
gdb_81695,CC1C2CC1CC=CC2,2.52051,1.54918,1.26194,0.1507,90.28,-0.2337,0.0372,0.2709,1138.0731,0.208586,-351.166169,-351.158076,-351.157132,-351.198165,33.266,-2222.2597450911,-2237.6236754471,-2250.664567485,-2066.5967250061
gdb_34979,N#CC1C2CN3CC2C13,4.22294,1.36699,1.30895,4.8257,75.79,-0.2425,0.0202,0.2627,991.7858,0.139602,-380.822828,-380.816369,-380.815425,-380.853665,26.387,-1710.287074662,-1721.3437832421,-1730.82669925,-1593.393443124
gdb_67028,CC12CC3C(C=C1)C23O,2.14312,2.07594,1.62217,0.873,79.33,-0.2195,0.02,0.2395,950.7587,0.15948,-385.863854,-385.856097,-385.855153,-385.895308,31.982,-1896.5637488211,-1908.5836837161,-1919.252591734,-1767.0465187301
gdb_69766,CC12CC1C1CC(C2)O1,2.96911,1.60713,1.43014,1.5502,80.49,-0.2366,0.0854,0.322,1020.8641,0.185023,-387.070908,-387.06352,-387.062576,-387.102127,31.161,-2026.149377393,-2040.1779685971,-2052.032868625,-1883.1137209151
gdb_64677,C#CCC1(CC(=O)C1)O,3.41929,1.01775,0.93225,2.8289,74.34,-0.2435,-0.024,0.2195,1272.1735,0.132229,-421.800088,-421.791031,-421.790087,-421.834189,34.263,-1720.2167770781,-1729.643217276,-1739.126133284,-1605.47550141
gdb_88018,OC1CC11CCC11CO1,2.79841,1.32291,1.12115,1.2855,76.07,-0.2501,0.0654,0.3155,1150.4217,0.157805,-422.97004,-422.96143,-422.960486,-423.003513,32.945,-1826.5205667321,-1838.0046089411,-1848.673516959,-1698.0142536401
gdb_86831,CC1CC(NC1=O)C#C,2.84966,1.21503,1.00903,3.2994,77.99,-0.2429,0.0226,0.2655,1223.6987,0.147588,-401.967215,-401.958355,-401.957411,-402.000974,33.249,-1812.819535226,-1823.258147441,-1833.334059454,-1691.126087347
gdb_16653,OC1CC2CC2C1=O,2.82733,2.34143,1.71039,2.0587,64.25,-0.2338,-0.0221,0.2117,805.4237,0.131816,-383.754433,-383.747497,-383.746552,-383.785475,26.917,-1595.4159046311,-1605.2841111651,-1614.174031168,-1487.8821973371
gdb_131059,c1nc(on1)CNC=O,6.76843,0.80299,0.72113,2.8971,64.34,-0.2635,-0.0406,0.2229,1439.8525,0.101683,-470.02734,-470.019314,-470.018369,-470.062864,27.088,-1417.006938314,-1424.412799532,-1432.116100016,-1322.290729854
gdb_80470,CC1C2C(C)C(O)CN12,2.08078,1.61036,1.48148,1.4838,80.99,-0.2119,0.0617,0.2736,1081.9474,0.194973,-404.327603,-404.318537,-404.317592,-404.360687,35.478,-2038.2810088901,-2052.1445652271,-2064.591833751,-1889.4220688921
gdb_36450,N#CCC1CCC11CC1,3.32621,1.00619,0.85133,4.1033,83.72,-0.2798,0.0367,0.3165,1378.8568,0.171102,-366.006983,-365.99812,-365.997176,-366.041276,33.184,-1974.107545987,-1986.322008672,-1997.583912695,-1839.634249814
gdb_126221,CCc1c(c(no1)C)N,3.04833,1.19332,0.90929,3.7378,80.16,-0.2068,0.0069,0.2137,1324.7826,0.15861,-419.216138,-419.206408,-419.205463,-419.251148,34.905,-1820.0741667751,-1830.8547713951,-1841.5230519041,-1692.1721448501
gdb_118000,CCCC(C)C(O)C#N,3.31875,0.7694,0.65794,3.4595,83.43,-0.297,0.0126,0.3095,1738.1116,0.191873,-404.369376,-404.358287,-404.357343,-404.406245,39.422,-2064.4939423471,-2077.0880479771,-2089.53594401,-1918.0101239141
gdb_29007,Cc1c(cccn1)C=O,2.57159,1.57792,0.98385,1.4456,80.99,-0.2544,-0.0728,0.1816,1143.1828,0.125376,-400.827328,-400.81945,-400.818505,-400.859979,28.968,-1725.3818036571,-1734.6595242221,-1743.548816716,-1616.364037578
gdb_3914,c1c(cn[nH]1)C=O,8.33522,1.99087,1.60703,4.6533,54.63,-0.2508,-0.0427,0.2081,693.134,0.080839,-339.467091,-339.461501,-339.460557,-339.496633,19.854,-1158.76439449,-1165.0332094,-1170.959404396,-1085.798275479
gdb_42483,O=C(OCC1CN1)C#C,4.5062,0.75819,0.67615,0.4947,73.96,-0.2568,-0.0445,0.2123,1605.7973,0.122567,-437.840871,-437.831783,-437.830839,-437.87625,31.811,-1597.2043052811,-1605.722112447,-1614.61203245,-1489.6423600821
gdb_59616,CC(O)C1CCC(=N)O1,2.94655,1.14169,1.0063,2.5371,76.55,-0.2607,0.0263,0.2871,1271.5545,0.171352,-440.317193,-440.308177,-440.307233,-440.351136,34.052,-1895.4154073511,-1907.532606141,-1918.794510164,-1760.2104356841
gdb_100638,CC(N)(C#N)C(O)CO,2.60151,1.09454,0.96753,4.0454,72.08,-0.2713,0.03,0.3013,1287.7272,0.157593,-456.342175,-456.331762,-456.330817,-456.377199,38.144,-1762.487665845,-1772.8390543091,-1783.507334818,-1634.338405374
gdb_118771,CC1(C)OC1(C)CCO,2.85684,0.96212,0.81987,0.6557,82.51,-0.2537,0.0808,0.3345,1508.0396,0.201662,-425.417325,-425.405966,-425.405022,-425.453872,40.977,-2106.5106899691,-2119.823920913,-2132.864812951,-1953.191415999
gdb_74672,CC1=CC2C3OCC1C23,2.91421,1.80566,1.444,1.4581,79.32,-0.2083,0.0202,0.2285,968.7479,0.161483,-385.887121,-385.880047,-385.879103,-385.918275,29.04,-1911.164000724,-1923.6125242661,-1934.281432284,-1781.4585179331
gdb_14394,CC1(O)C2C3CC3C12,4.05734,1.85238,1.57641,1.2739,70.71,-0.2061,0.0718,0.2779,863.1466,0.152711,-347.715781,-347.70824,-347.707296,-347.747237,30.119,-1707.494659612,-1718.760956198,-1728.83749572,-1587.105802944
gdb_47622,C1CNC=C(C1=O)C#N,2.85497,1.43229,0.97798,8.8879,76.96,-0.2361,-0.0554,0.1807,1135.6857,0.115042,-416.86503,-416.857246,-416.856302,-416.897505,28.853,-1600.435976631,-1608.883502789,-1617.180426787,-1497.6851429351
gdb_77453,CC1C2(C)OC(=N)C12O,1.9043,1.57274,1.49182,2.5928,74.57,-0.2526,0.0191,0.2717,1073.2025,0.145166,-439.061502,-439.052181,-439.051237,-439.095033,34.623,-1735.3096235461,-1745.458326603,-1755.5342386161,-1613.217079943
gdb_109589,COC1C(C)C(C)C1C,2.44227,1.23638,1.01375,0.9912,88.8,-0.2392,0.0669,0.3061,1349.0609,0.227159,-389.479305,-389.468429,-389.467485,-389.51469,40.257,-2281.7369306381,-2297.1309814261,-2311.357865474,-2114.57355311
gdb_114372,CCC1CN2C(C=O)C12,2.42767,1.3839,1.09989,2.1197,80.08,-0.2414,-0.0387,0.2026,1194.8668,0.170216,-403.107088,-403.098031,-403.097086,-403.141486,33.133,-1900.248481669,-1912.3405800991,-1923.601856613,-1765.585050269
gdb_8114,CC1OC2(C)C(O)C12,3.10074,1.97903,1.54106,1.7643,67.84,-0.2293,0.0759,0.3052,901.8545,0.152498,-384.903606,-384.895543,-384.894599,-384.935359,31.016,-1688.6806847741,-1699.618794153,-1709.695333675,-1568.222174607
gdb_28336,CC1=CC=C(C)C(=N)O1,3.13564,1.37184,0.96565,3.1198,87.16,-0.2028,-0.0355,0.1673,1221.9597,0.14766,-402.00436,-401.995767,-401.994823,-402.037395,32.445,-1836.1283570311,-1846.7345141491,-1856.810426162,-1713.9805926361
gdb_119461,CCCC12CC(C)C1O2,4.78583,0.78424,0.75681,1.7008,86.72,-0.2426,0.0868,0.3294,1653.1758,0.204226,-388.270406,-388.260533,-388.259589,-388.305475,36.863,-2150.993547961,-2165.2398847881,-2178.280776826,-1997.0028393611
gdb_4621,Cn1ccc(=O)cc1,5.58086,1.53939,1.21633,6.8716,72.51,-0.2119,-0.0104,0.2014,950.9931,0.120997,-362.717876,-362.71082,-362.709876,-362.749435,26.041,-1560.547739537,-1569.4520922471,-1577.749643754,-1459.971852035
gdb_16975,C1CC23OC(C=C2)C13,4.0456,2.30166,2.16569,2.0397,68.87,-0.2283,-0.0076,0.2207,710.7264,0.131234,-346.466033,-346.460251,-346.459306,-346.495348,24.907,-1551.118161794,-1561.7111412231,-1570.601061226,-1442.756770129
gdb_18207,N#CC1NCC2OC12,4.45911,1.73574,1.4265,5.7085,61.33,-0.2492,0.024,0.2732,847.2622,0.108777,-378.70299,-378.696377,-378.695433,-378.733926,24.689,-1402.602469219,-1410.895628163,-1418.600183665,-1308.013017577
gdb_90477,OC1CC2C(C1)N2C=O,2.72394,1.36139,1.19931,2.2628,72.0,-0.2509,0.0034,0.2542,1089.7356,0.14846,-439.088543,-439.080399,-439.079455,-439.121362,30.77,-1752.2780944151,-1763.1653755651,-1773.241287578,-1629.7387644041
gdb_39346,C1CC2CCC3OC23C1,2.78133,1.71198,1.27791,1.9087,80.49,-0.247,0.0827,0.3296,1053.3355,0.185784,-387.107017,-387.099547,-387.098603,-387.138904,30.325,-2048.808099874,-2062.7852353401,-2074.640135368,-1906.1916194081
gdb_13363,CC#CC1OCC=C1,5.45277,1.07653,1.00778,1.5758,75.36,-0.2394,0.0131,0.2525,1206.3184,0.129568,-346.576269,-346.567978,-346.567033,-346.611104,28.493,-1620.2922439181,-1629.310803266,-1638.200723269,-1515.3947019331
gdb_47256,C1C=CCOC(=O)C1=O,2.29888,1.76121,1.28416,4.8214,66.83,-0.2512,-0.0497,0.2015,996.732,0.112526,-457.798417,-457.79058,-457.789635,-457.831288,28.551,-1582.83497669,-1591.249244871,-1599.54554136,-1480.4368030521
gdb_58517,CC(O)C1(C)CC2OC12,2.57521,1.33162,1.24499,1.4923,77.54,-0.2475,0.07,0.3175,1147.6392,0.180336,-424.188209,-424.178798,-424.177854,-424.221775,36.285,-1963.080957839,-1975.8394708271,-1987.694370855,-1821.2620413121
gdb_9707,CC1(CNC=N1)C#N,3.65185,1.7013,1.61958,5.4272,65.93,-0.2443,0.003,0.2473,852.1274,0.120278,-358.868473,-358.861031,-358.860086,-358.900128,27.443,-1494.173602571,-1502.8351092981,-1511.132033296,-1393.297765767
gdb_80355,CC1(CC2C(O)C12)C#N,3.25953,1.28882,1.12585,4.7595,75.81,-0.2687,0.0381,0.3069,1113.15,0.147259,-401.929873,-401.921294,-401.92035,-401.962611,32.921,-1789.3870941481,-1800.0020363921,-1810.077948405,-1667.05295958
gdb_55151,CC(=O)C1CC2NC2C1,2.7233,1.43683,1.28534,3.614,77.95,-0.2308,0.0046,0.2354,1087.6603,0.171962,-403.159051,-403.150773,-403.149828,-403.192206,32.198,-1932.855731836,-1945.436659777,-1956.697936291,-1797.412306749
gdb_68215,CC12CC(C1)C1(CC1)O2,3.34288,1.39905,1.29257,1.3612,83.12,-0.2197,0.0879,0.3076,1096.2441,0.182703,-387.064652,-387.056743,-387.055799,-387.096453,32.813,-2022.2236810891,-2035.9253401041,-2047.780240132,-1879.5532348491
gdb_84181,CC1C=C(CC1=O)C#C,3.49806,1.0727,0.85943,2.1595,85.25,-0.2393,-0.0314,0.2079,1318.6605,0.134048,-384.699101,-384.690291,-384.689347,-384.732872,32.802,-1793.522378458,-1803.1044408881,-1812.587356896,-1678.8300484921
gdb_105666,CC1CCC1(CO)C=O,1.76199,1.45746,1.1949,2.9218,78.53,-0.2407,-0.0228,0.2178,1213.0701,0.18052,-424.222354,-424.212323,-424.211379,-424.257469,36.547,-1984.5072526441,-1996.8767100521,-2008.7316100801,-1843.6603475581
gdb_21219,CNc1noc(=O)o1,7.14836,1.36272,1.15398,5.6403,53.04,-0.2485,0.0196,0.2681,959.8427,0.083748,-451.812125,-451.804959,-451.804015,-451.843888,24.85,-1198.076578322,-1204.244364283,-1210.762927775,-1116.864991051
gdb_65744,CC1(CC=O)COC1=N,2.76775,1.14218,1.01752,3.2984,73.16,-0.2495,-0.0257,0.2237,1224.4763,0.145664,-439.094344,-439.085065,-439.084121,-439.129095,33.05,-1755.9182741241,-1766.093332559,-1776.169244572,-1634.591291501
gdb_99914,NC(CO)(C#N)C1CC1,2.35151,1.28422,1.13452,3.6843,74.95,-0.2552,0.025,0.2803,1187.445,0.158696,-419.191656,-419.181918,-419.180973,-419.226162,35.951,-1804.711491437,-1815.487075985,-1826.155356494,-1676.493204976
gdb_33584,C#CC12C3C1C1C3CC21,3.8379,1.50463,1.3623,0.9834,83.31,-0.2268,0.0391,0.2659,974.6167,0.136705,-347.44915,-347.442448,-347.441504,-347.479944,28.244,-1773.351729162,-1784.2572080731,-1793.740124081,-1657.047328575
gdb_53440,CC#CC1CCCC=C1,4.13875,0.80339,0.71793,0.2728,94.11,-0.2326,0.0251,0.2577,1653.1281,0.183225,-349.953886,-349.94445,-349.943506,-349.98955,34.525,-2089.3928719581,-2102.1369522391,-2113.991852267,-1949.4025166571
gdb_30939,CCC1=C(C)OC(=N)N1,2.37366,1.33107,0.90499,3.8921,81.5,-0.1825,0.0371,0.2196,1319.7207,0.158607,-419.252074,-419.242409,-419.241465,-419.286896,34.921,-1842.6243301991,-1853.4457229041,-1864.114630922,-1714.6043365821
gdb_57673,CC(C)(CC=O)CC#N,3.95289,0.80718,0.8003,2.6945,79.8,-0.2619,-0.0392,0.2227,1475.7115,0.167591,-403.181662,-403.17117,-403.170226,-403.218118,37.208,-1947.0443378351,-1958.2359608501,-1969.497864873,-1813.6723199571
gdb_89894,CC1CC2(CC3OC23)C1,4.44785,1.01341,0.97342,1.8613,82.54,-0.2457,0.0822,0.3279,1306.6615,0.18216,-387.042656,-387.034321,-387.033376,-387.075661,32.801,-2008.4209931251,-2021.8553333061,-2033.709605825,-1866.5060677211
gdb_128067,CNC(=O)c1ccno1,4.43568,1.06799,0.86546,0.9524,71.32,-0.2628,-0.0515,0.2113,1275.2652,0.113267,-453.971905,-453.9636,-453.962656,-454.005816,28.971,-1530.8251482431,-1538.945114703,-1547.242038701,-1428.719393799
gdb_116434,OCC1OCCOC1=N,2.49223,1.44448,0.95934,4.0871,69.96,-0.263,0.0106,0.2736,1197.0867,0.148602,-476.220017,-476.211538,-476.210594,-476.253631,31.495,-1698.1033599181,-1708.779798044,-1718.855710057,-1575.80687589
gdb_117856,COCC(=NCC#C)N,4.1375,0.74667,0.68635,2.3011,81.02,-0.2317,0.0276,0.2593,1676.8001,0.156881,-419.161354,-419.150927,-419.149983,-419.197415,37.05,-1785.696713719,-1796.0399445661,-1806.708852584,-1658.454203753
gdb_124223,CC(=N)OC1=CNN=C1,4.80031,0.95036,0.93466,2.743,71.58,-0.2491,0.008,0.2572,1286.831,0.125237,-434.086749,-434.07841,-434.077466,-434.121606,29.88,-1590.619853344,-1599.607037242,-1608.496957245,-1482.370158281
gdb_45289,O=C1NC2CC3OCC123,3.00087,1.66752,1.28826,3.1014,69.11,-0.251,0.0141,0.2652,968.1433,0.125783,-437.856717,-437.849735,-437.848791,-437.888105,27.319,-1607.147812895,-1616.987154015,-1625.877074018,-1497.081479277
gdb_27355,Cc1cc(=O)nc(o1)C,2.00018,1.84217,0.97051,5.7051,74.96,-0.2417,-0.036,0.2057,1179.3382,0.12345,-437.957748,-437.94925,-437.948306,-437.991172,30.66,-1670.545674674,-1679.43371215,-1688.3236321531,-1561.7569493801
gdb_62160,CC(CNC=O)NC=O,2.18847,1.07966,0.77799,5.2655,74.47,-0.2399,0.0066,0.2466,1458.6032,0.15868,-456.403453,-456.393398,-456.392454,-456.440064,35.023,-1800.9401623471,-1811.516199033,-1822.185107051,-1673.786758659
gdb_125710,CC1=NOC(=N)C(N)=N1,3.17635,1.47297,1.01263,2.7196,74.78,-0.2339,-0.0542,0.1796,1117.796,0.112958,-450.133945,-450.125774,-450.12483,-450.166585,30.67,-1471.631596764,-1479.835021921,-1488.131945919,-1368.368088215
gdb_88276,CC1CC1C(=O)C1CC1,3.60923,0.9581,0.90383,2.4326,86.02,-0.2399,-0.0134,0.2265,1411.9594,0.181993,-387.095016,-387.08571,-387.084766,-387.129802,34.778,-2041.277364365,-2054.1023933071,-2065.957293335,-1900.48003249
gdb_6359,COC(=O)NC(=O)N,5.70446,1.13827,0.96107,5.1276,56.63,-0.2606,0.0127,0.2734,1152.93,0.106529,-453.070527,-453.061776,-453.060832,-453.104809,29.574,-1359.8835390261,-1366.83382871,-1374.538384212,-1266.881685154
gdb_55502,CC(=N)NC(=O)C(=O)N,3.45388,1.00797,0.78407,2.7459,69.17,-0.2515,-0.0587,0.1929,1393.2254,0.12424,-471.287439,-471.27808,-471.277136,-471.322151,33.317,-1579.878781791,-1588.225279,-1597.115199003,-1471.282074251
gdb_34387,N#CC12CNC1CC=C2,2.57333,1.63039,1.30226,3.4618,77.79,-0.242,-0.0032,0.2387,1016.3188,0.138532,-380.872814,-380.865422,-380.864478,-380.904632,28.839,-1741.653739536,-1752.1249822191,-1761.607898227,-1625.375694327
gdb_23879,CC(C=O)C(F)(F)F,3.01113,1.58235,1.31794,1.9131,47.54,-0.2686,-0.0414,0.2272,910.1644,0.089749,-530.122663,-530.114458,-530.113514,-530.156174,28.08,-1263.4523484691,-1269.8573328321,-1276.9688923291,-1177.2740274631
gdb_93717,CC1CCC(O)(C1)C#N,3.15004,1.06375,1.02018,3.6087,79.38,-0.2952,0.022,0.3172,1278.4348,0.171047,-403.182909,-403.17374,-403.172796,-403.217111,34.802,-1947.8268415581,-1959.8486589801,-1971.110563003,-1813.040418394
gdb_96609,CN=C(C#N)N1CCC1,2.77128,1.21909,0.87177,3.2298,83.95,-0.2297,-0.0377,0.192,1325.7723,0.147431,-398.12366,-398.114251,-398.113307,-398.158557,32.6,-1750.115070892,-1760.208553157,-1770.28446517,-1628.775538089
gdb_42445,O=C(NCC#N)C1CO1,2.94506,0.95935,0.81437,2.9306,67.06,-0.2722,-0.009,0.2632,1373.8152,0.112116,-453.957948,-453.949189,-453.948245,-453.992945,30.298,-1522.06700513,-1529.902082504,-1538.199006502,-1420.64272546
gdb_121083,OCCC1COC(=O)O1,4.04956,0.8246,0.71641,3.9831,64.92,-0.2802,0.0383,0.3185,1511.6038,0.136114,-496.145627,-496.136887,-496.135943,-496.180264,30.681,-1663.6939039031,-1673.318009436,-1682.800925444,-1548.776925715
gdb_74533,CC1=CC23CCC2(C1)O3,3.85762,1.32128,1.2163,2.2155,80.94,-0.2211,0.0077,0.2288,1104.5834,0.159396,-385.8562,-385.848488,-385.847543,-385.887957,30.981,-1891.7607949351,-1903.8089677351,-1914.477248244,-1762.433700071
gdb_63892,CC1(O)CC2CC1C=C2,2.71439,1.67822,1.50795,1.399,81.31,-0.2331,0.0191,0.2522,996.4339,0.184294,-387.103265,-387.095484,-387.09454,-387.134682,32.901,-2046.4536861061,-2060.235666273,-2072.090566301,-1903.54227641
gdb_20541,CC(C)c1conn1,4.41334,1.50657,1.21748,3.7056,65.92,-0.2677,-0.0359,0.2318,989.8668,0.129816,-379.909934,-379.902224,-379.90128,-379.942396,28.053,-1532.1190718011,-1541.5009588601,-1550.391506372,-1425.116237121
gdb_81703,CC1C2CC1OCCC2,2.51647,1.53445,1.26855,1.3036,84.63,-0.234,0.0816,0.3156,1134.0207,0.208441,-388.287562,-388.279438,-388.278493,-388.319528,33.438,-2161.759092365,-2177.1029424331,-2190.143206962,-2005.821223338
gdb_84439,OC1C=CC2(O)CC12O,2.57007,1.66065,1.25677,1.3677,68.35,-0.2283,-0.0016,0.2266,1012.1619,0.134198,-458.937561,-458.928933,-458.927989,-458.970085,33.618,-1669.8064690721,-1679.501483122,-1688.98439913,-1553.819588039
gdb_14581,C(COCC#N)C#N,14.4893,0.65679,0.63581,1.4805,63.93,-0.3054,-0.0066,0.2988,1599.1345,0.105994,-378.731013,-378.722394,-378.72145,-378.765501,28.172,-1420.187153926,-1427.221529816,-1434.926085318,-1327.826614252
gdb_118264,CCCC(C)CCC#C,4.13327,0.54718,0.50242,0.9236,96.5,-0.2562,0.0595,0.3158,2256.9646,0.225893,-352.338208,-352.326447,-352.325503,-352.376277,42.169,-2329.8731460281,-2344.7124788601,-2358.939362908,-2164.6500263281
gdb_77898,CC1C2C(O)C(C)C12C,1.97609,1.52229,1.3331,1.4258,86.13,-0.2403,0.068,0.3084,1172.9731,0.20438,-388.267848,-388.25779,-388.256845,-388.301795,38.516,-2149.3883799391,-2163.5186276011,-2176.55889213,-1994.6936062411
gdb_121060,COCC1CCC(=O)O1,4.10551,0.8529,0.79227,4.0317,72.24,-0.2638,0.0149,0.2787,1480.471,0.159122,-460.202267,-460.193232,-460.192288,-460.237004,32.164,-1835.5692465121,-1846.7859698871,-1857.454877905,-1707.6000811241
gdb_133830,CC12C3C4CC1N=C4N23,3.00324,2.01224,1.9133,3.8331,74.62,-0.1931,-0.0709,0.1222,830.1389,0.13534,-380.718006,-380.7112,-380.710255,-380.748521,28.542,-1644.5103262641,-1655.3492892211,-1664.83157772,-1527.4146368281
gdb_5313,CN(C)c1ccc[nH]1,4.53951,1.53477,1.26042,1.7418,75.53,-0.1757,0.0543,0.23,999.6836,0.154991,-344.005118,-343.997022,-343.996078,-344.03772,30.278,-1728.181121306,-1739.0985228881,-1749.17506241,-1608.151199786
gdb_10795,C1CC(=O)OCC1=O,4.75128,1.58541,1.2582,2.0589,57.65,-0.2631,-0.0404,0.2227,901.3196,0.107362,-419.734106,-419.727153,-419.726209,-419.765828,25.354,-1446.3272963391,-1454.4071022231,-1462.111657725,-1352.335233265
gdb_117975,CC(C)(O)C(O)CCO,2.72325,0.85423,0.77874,1.2553,78.12,-0.2482,0.0649,0.3131,1589.9338,0.201516,-462.559056,-462.547368,-462.546424,-462.595645,42.773,-2058.7723152851,-2071.8784682591,-2084.9193602971,-1905.2233730211
gdb_45298,O=C1NC2CC=CC2=C1,4.50818,1.30091,1.05079,4.7773,80.0,-0.2364,-0.0494,0.1871,1086.9421,0.127703,-400.806132,-400.79943,-400.798486,-400.837151,26.977,-1712.081122893,-1722.096794042,-1730.986714045,-1602.039262126
gdb_29717,Cc1c(n(c(n1)O)C)N,2.38822,1.61476,0.98024,1.829,75.77,-0.1874,0.0575,0.2449,1191.4757,0.147707,-435.312847,-435.303043,-435.302099,-435.347635,34.964,-1732.155763312,-1742.000752013,-1752.076664026,-1610.491808356
gdb_49333,N=C1CNC(=N)N1C=O,2.37323,1.79798,1.03198,4.161,70.77,-0.2499,-0.0348,0.2151,1077.7911,0.113954,-450.165502,-450.157397,-450.156453,-450.198937,29.29,-1491.433898277,-1499.678739028,-1507.975663026,-1388.669259383
gdb_25420,c1c(coc(=O)n1)C=O,5.25877,1.06757,0.88741,3.6759,67.55,-0.2799,-0.0985,0.1814,1173.0284,0.077423,-472.681702,-472.67451,-472.673566,-472.714055,25.628,-1361.3337123251,-1367.48643807,-1374.0043740531,-1278.358824764
gdb_88036,CC1OC11CCC1C#C,2.35465,1.34848,1.04939,1.7259,81.98,-0.2471,0.043,0.2902,1223.7675,0.156913,-385.834107,-385.824987,-385.824043,-385.867924,34.446,-1877.8972385981,-1889.061878726,-1899.730786744,-1749.862812274
gdb_123875,c1c(nno1)N2CCC2,5.1357,1.07834,0.91929,4.512,72.38,-0.213,-0.0304,0.1826,1220.9916,0.125503,-434.01559,-434.008152,-434.007208,-434.048352,27.21,-1545.966940413,-1555.5195099201,-1564.409429923,-1436.4026139951
gdb_84496,CC1C=CC2(CC2)C1O,2.95832,1.36877,1.10947,1.3155,85.24,-0.2274,0.0191,0.2465,1179.9119,0.182578,-387.089888,-387.081038,-387.080093,-387.123156,34.806,-2038.059498213,-2051.1706712591,-2063.024943778,-1896.3096076761
gdb_110439,OCC1C2C3N2C1C3=O,2.7037,1.5426,1.18152,2.039,67.55,-0.2527,-0.0229,0.2298,1037.8767,0.124579,-437.8295,-437.82186,-437.820916,-437.862318,28.623,-1590.068900442,-1599.49534064,-1608.385260643,-1480.899904694
gdb_67737,CC12C=CC3(C)CC1N23,3.1903,1.57852,1.3975,1.4675,83.19,-0.21,0.0081,0.2181,1031.8472,0.17108,-365.987762,-365.979816,-365.978872,-366.0194,32.479,-1962.046195498,-1974.8360839361,-1986.097987959,-1825.9068629301
gdb_97643,CCC#CC(CC)CC,1.74422,0.88937,0.63189,0.1769,99.1,-0.2403,0.0563,0.2965,1925.2189,0.226489,-352.351306,-352.339301,-352.338357,-352.391218,42.06,-2338.0922589101,-2352.7784795461,-2367.005363594,-2174.025638297
gdb_93463,CN1CCC(=O)NC1=N,3.01227,1.38755,0.98019,2.2097,76.19,-0.2286,-0.0029,0.2257,1179.0541,0.150009,-435.326536,-435.318048,-435.317104,-435.359847,31.581,-1740.745734013,-1751.416524558,-1761.492436571,-1618.154948264
gdb_83394,CC(=O)C12COC1C2O,2.80509,1.31182,1.11966,2.5251,69.63,-0.2431,-0.0227,0.2204,1129.8409,0.133697,-458.930828,-458.922052,-458.921108,-458.964769,32.063,-1665.5814509751,-1675.183593693,-1684.666509701,-1550.483750195
gdb_28537,c1c(c(nc(n1)N)N)O,3.23416,1.43285,0.99401,2.213,73.74,-0.1915,-0.0037,0.1878,1113.9532,0.114988,-450.200141,-450.192045,-450.191101,-450.23218,31.611,-1513.170182528,-1521.42067086,-1529.717594858,-1409.52954107
gdb_80238,CC1C2C(C)N1CC2=O,2.59967,1.42848,1.24324,2.3219,79.47,-0.2143,-0.0079,0.2064,1119.146,0.171336,-403.128216,-403.119579,-403.118635,-403.162194,32.785,-1913.506491821,-1925.862144031,-1937.124048054,-1778.5795066411
gdb_92887,CC1=CCC(O)CC=C1,3.00637,1.16331,0.89022,1.3713,88.55,-0.2122,-0.0169,0.1953,1346.568,0.183101,-387.108334,-387.099249,-387.098305,-387.142018,34.953,-2049.6345292271,-2062.5982376581,-2074.453137686,-1908.1456824341
gdb_38767,C1C2C=CC3OC3CN12,3.14564,1.63165,1.2069,1.7348,76.64,-0.2305,-0.003,0.2274,1021.7016,0.149845,-401.897326,-401.890354,-401.88941,-401.928402,28.491,-1768.9635587251,-1780.5869079321,-1790.662819945,-1645.5865041991
gdb_3743,Cn1cc(nn1)O,8.03971,2.09599,1.68027,3.0658,52.77,-0.227,-0.0003,0.2266,696.8324,0.091379,-356.693135,-356.6869,-356.685956,-356.723234,22.267,-1151.662247628,-1158.414244468,-1164.933435469,-1072.052063325
gdb_37741,C1CC2C3C4OC3(C1)C24,3.26478,1.90295,1.46038,2.1103,77.44,-0.2261,0.078,0.3041,924.2776,0.161953,-385.808519,-385.802144,-385.8012,-385.838836,27.547,-1861.840538306,-1874.7276906391,-1885.396598657,-1731.6098304821
gdb_89171,CN1CC2(C)C(C=O)C12,1.92668,1.59775,1.02704,3.0347,82.88,-0.2176,-0.0188,0.1988,1227.6376,0.169063,-403.111209,-403.101933,-403.100989,-403.145066,34.453,-1902.834446258,-1914.789120217,-1926.05102424,-1767.831532489
gdb_103468,CCC1(C)C2OCC12C,2.29074,1.49363,1.11647,1.7615,85.8,-0.2246,0.0774,0.302,1226.8117,0.203895,-388.256371,-388.246373,-388.245429,-388.291074,37.741,-2142.1864591461,-2156.3543573481,-2169.395249386,-1987.966082252
gdb_104131,COC1(C)CC(=O)CO1,2.86312,1.23602,1.16358,2.6679,71.61,-0.2438,-0.0208,0.223,1162.8108,0.156907,-460.189046,-460.179871,-460.178927,-460.222999,34.084,-1827.2729500231,-1838.401822138,-1849.070730156,-1698.811817579
gdb_98472,CCC1(CO1)C(=O)OC,2.48409,1.2991,0.99169,1.4776,72.54,-0.2629,-0.0035,0.2594,1265.9845,0.156611,-460.176702,-460.166742,-460.165798,-460.212184,34.947,-1819.5269789271,-1830.163256477,-1840.8321644951,-1692.025307744
gdb_119667,COCC12OC3C1CC23,3.57661,1.1991,1.02079,1.3931,76.08,-0.2298,0.0649,0.2948,1216.5921,0.158085,-422.916294,-422.908017,-422.907073,-422.949935,30.914,-1792.794468018,-1804.487470724,-1815.156378742,-1664.393576438
gdb_34367,C#CC12CCN1C=NC2,2.67255,1.68773,1.3123,2.4039,78.79,-0.2291,0.0115,0.2406,1003.1222,0.137043,-380.822447,-380.814793,-380.813848,-380.854579,29.707,-1710.047993733,-1720.3548290581,-1729.837117557,-1593.9669863501
gdb_112280,COC1C(CO)OC1=O,2.45484,1.24269,0.90884,2.6762,65.17,-0.2602,-0.0095,0.2506,1274.5293,0.134268,-496.101219,-496.091935,-496.090991,-496.136062,32.348,-1635.8274842311,-1645.110224868,-1654.593140876,-1521.039772897
gdb_49513,O=CC1C2CC1C1OC21,3.95775,1.32308,1.26952,2.1799,71.26,-0.2531,-0.0251,0.228,1013.0535,0.136862,-421.780508,-421.773659,-421.772715,-421.811909,27.335,-1707.9301508581,-1718.7421309281,-1728.225046936,-1591.4946008901
gdb_127689,CN1N=NC(=N)C=C1N,3.19594,1.44692,1.00374,6.6726,80.93,-0.2026,-0.0449,0.1577,1132.9672,0.125448,-430.221971,-430.213684,-430.21274,-430.254795,31.135,-1514.597765503,-1523.61695236,-1532.506872363,-1404.712154477
gdb_106997,OCC12CC1C(O)C2=O,3.00222,1.29835,1.02814,2.3714,69.21,-0.2373,-0.0259,0.2114,1153.4489,0.134774,-458.939039,-458.930169,-458.929225,-458.97304,32.376,-1670.7339273741,-1680.277084246,-1689.760000254,-1555.6738771341
gdb_70119,CC12CN1C=NC2C=O,2.39405,1.75726,1.31943,1.0096,72.23,-0.2452,-0.0354,0.2098,1003.2779,0.135403,-417.999456,-417.991331,-417.990387,-418.03239,30.156,-1684.446881551,-1694.457532628,-1703.940448636,-1568.613112714
gdb_1638,CN(C=O)C(=O)N,4.92384,2.10431,1.4899,4.7493,52.29,-0.2583,-0.0085,0.2498,763.4856,0.101719,-377.837977,-377.830535,-377.829591,-377.869484,26.026,-1254.4802247871,-1261.363371008,-1268.475558014,-1169.120175517
gdb_40908,C1OCC11C2CCOC12,3.52394,1.25594,1.22568,2.2039,74.29,-0.2304,0.0665,0.2969,1096.5375,0.160812,-422.981917,-422.974289,-422.973344,-423.014339,29.155,-1833.9734911251,-1846.0737471721,-1856.742027681,-1704.807666074
gdb_60574,CC1NC1C(O)C1CN1,3.60599,0.94215,0.84421,3.0481,79.35,-0.2348,0.0584,0.2933,1438.8623,0.182556,-420.348221,-420.33848,-420.337536,-420.383307,35.791,-1902.6148181081,-1915.165625617,-1927.020525645,-1761.389525095
gdb_4648,Cc1nc(co1)C#N,6.88342,1.33564,1.12644,5.2357,63.47,-0.2642,-0.0402,0.2241,978.3172,0.084681,-377.57614,-377.569256,-377.568312,-377.607561,24.163,-1323.345572483,-1329.691571,-1336.210134492,-1242.431424478
gdb_26933,c1c(c(c([nH]1)N)C=O)O,2.48794,1.63962,0.98999,6.1391,73.38,-0.1868,-0.0276,0.1592,1109.026,0.11369,-453.99669,-453.988444,-453.9875,-454.029188,31.146,-1546.377958808,-1554.534948299,-1562.831872297,-1443.385534147
gdb_53111,CC#CC1C(C)OC1=N,2.49577,1.08452,0.83074,2.8093,82.45,-0.251,0.025,0.276,1425.6573,0.145707,-401.93128,-401.921491,-401.920547,-401.967945,34.101,-1790.2699993111,-1800.1256556651,-1810.201567678,-1670.4000925861
gdb_114966,CCC1CC=C2COC12,2.84653,1.3369,1.06521,1.3592,84.1,-0.2347,0.0069,0.2416,1213.33,0.183266,-387.060036,-387.051554,-387.05061,-387.093245,32.605,-2019.3270995451,-2032.6691959031,-2044.524095931,-1877.5401859771
gdb_88591,CC1C(O)C1C1CN1C,2.72806,1.10132,0.93832,2.514,83.81,-0.2129,0.0693,0.2822,1367.897,0.192707,-404.292323,-404.282281,-404.281337,-404.327976,37.207,-2016.1424913701,-2029.3935989231,-2041.841494956,-1868.895621993
gdb_114503,COC1CN2CC(=O)C12,2.66427,1.4293,1.09357,3.1352,72.71,-0.2333,-0.0286,0.2047,1142.6822,0.146432,-439.036111,-439.027673,-439.026729,-439.070003,30.892,-1719.3765425271,-1730.079336031,-1740.155248044,-1597.510529673
gdb_12028,CC1(CC2CC12)C#N,3.68979,1.73443,1.5242,3.999,71.86,-0.2762,0.0374,0.3135,890.5879,0.142546,-326.715846,-326.708366,-326.707422,-326.747215,28.761,-1695.607129116,-1706.0231510071,-1715.506694524,-1581.797076804
gdb_31567,COc1cc(c(o1)O)N,3.39208,1.14841,0.87947,0.8558,69.75,-0.1739,0.0428,0.2166,1277.5845,0.123172,-475.02563,-475.016397,-475.015453,-475.060384,33.064,-1576.466387849,-1584.8925787011,-1593.782498704,-1468.2562258531
gdb_26156,CC(O)C1=C(C)NC=N1,2.5146,1.32871,1.02837,4.9068,78.42,-0.2175,0.0254,0.2429,1225.461,0.159593,-419.257196,-419.247838,-419.246894,-419.292118,34.238,-1845.8384312971,-1856.852469265,-1867.521377283,-1717.8811885801
gdb_79357,OC1C2C3CC1CCN23,2.69726,1.77221,1.57425,2.3704,76.65,-0.22,0.0694,0.2894,952.9723,0.174835,-403.143512,-403.136322,-403.135378,-403.174793,29.634,-1923.1048694851,-1936.3685272181,-1947.630431241,-1786.4854925321
gdb_100978,CN1CC1(C)C(O)CO,2.63979,1.02808,0.92616,3.3546,78.71,-0.2293,0.057,0.2862,1394.9147,0.19152,-441.445101,-441.434428,-441.433484,-441.480803,39.304,-1975.3362086091,-1988.1907304741,-2000.638626507,-1827.864063501
gdb_2224,CC1C2OCC12O,3.60653,2.89174,2.12636,1.1593,56.82,-0.2254,0.0633,0.2887,668.9154,0.124238,-345.601318,-345.59458,-345.593635,-345.631523,25.599,-1403.182915044,-1412.286188107,-1420.583739614,-1304.251101122
gdb_86418,OC1CC(O)C2CC1C2,2.36956,1.55265,1.16829,1.6771,76.7,-0.2557,0.0608,0.3165,1119.259,0.184716,-424.218569,-424.210414,-424.20947,-424.250825,33.171,-1982.1321310791,-1995.678795371,-2007.533695399,-1839.491177762
gdb_85383,CC1CC(=O)NC(=N)N1,2.10006,1.71824,1.11134,2.2171,75.18,-0.2329,-0.004,0.2289,1117.5593,0.150161,-435.334336,-435.326016,-435.325072,-435.367311,31.959,-1745.6403042131,-1756.41651627,-1766.492428283,-1622.83867544
gdb_110114,CCC1C(OC)C1C#C,2.11505,1.28814,0.99375,1.0313,85.88,-0.2278,0.0484,0.2762,1326.2049,0.179592,-387.035496,-387.025114,-387.02417,-387.070871,37.787,-2003.9280286851,-2016.077857943,-2027.932757971,-1863.5002996111
gdb_109710,COC1C(C)C11CCC1,1.99739,1.45021,1.06759,0.9959,86.9,-0.2295,0.0767,0.3062,1283.2164,0.204301,-388.255795,-388.245761,-388.244817,-388.290868,36.847,-2141.825013962,-2155.9703218401,-2169.011213878,-1987.836815398
gdb_104165,CC1COC(C)(CO)O1,2.94821,1.12855,1.08636,2.5853,74.51,-0.2449,0.0793,0.3242,1257.8162,0.180965,-461.375775,-461.36611,-461.365166,-461.410343,36.147,-1944.1044581701,-1956.702956363,-1968.557856391,-1802.6582819891
gdb_65618,CC1(NC2COC12)C#N,3.28198,1.33675,1.21244,2.8541,72.69,-0.2537,0.014,0.2677,1063.3517,0.136236,-417.970817,-417.962732,-417.961788,-418.003383,30.559,-1666.4756513001,-1676.5114027371,-1685.994318745,-1550.410959151
gdb_111380,OCC1C(C#N)C2CN12,2.35111,1.44939,1.07669,2.8859,71.56,-0.2652,0.0122,0.2774,1128.5018,0.136656,-417.961551,-417.953238,-417.952294,-417.994849,30.795,-1660.661152906,-1670.5538322911,-1680.036748299,-1545.055797345
gdb_507,CC#CCC#N,12.89478,1.51089,1.37546,4.0685,54.4,-0.2693,0.0206,0.2899,822.8323,0.083392,-248.143861,-248.136834,-248.13589,-248.176127,22.357,-1145.062735475,-1150.430447461,-1156.357269966,-1076.81171909
gdb_99713,CC(=O)C(CO)C(=O)C,1.92216,1.41595,0.9528,3.2832,72.54,-0.2547,-0.0384,0.2162,1285.1995,0.155203,-460.200588,-460.190051,-460.189106,-460.237054,36.721,-1834.5156589011,-1844.7898637581,-1855.458144267,-1707.631456574
gdb_7920,CC1CC(=N)NC1=O,3.5521,1.78012,1.2418,0.5002,67.66,-0.256,-0.0061,0.2499,952.3938,0.132144,-379.990533,-379.983043,-379.982099,-380.022645,27.87,-1582.6956696921,-1592.215608731,-1601.106156243,-1475.4732068621
gdb_98340,COC(=O)C(N)CC#N,3.59149,0.86284,0.75578,3.9,70.17,-0.2548,-0.0118,0.243,1481.3505,0.134681,-455.183092,-455.172994,-455.17205,-455.219446,34.334,-1663.004271512,-1671.776219823,-1681.259135831,-1549.060559783
gdb_29903,CN1C=CC(=C1)C1CO1,5.47812,0.91816,0.83423,3.5345,81.45,-0.2047,0.0367,0.2415,1390.9304,0.148221,-401.957719,-401.949222,-401.948278,-401.991687,30.979,-1806.860709762,-1817.5271077441,-1827.603019757,-1685.298411264
gdb_125953,CC1CCC2=CNN=C12,2.84336,1.62413,1.08593,1.8919,81.52,-0.2273,0.0229,0.2502,1117.3146,0.163059,-382.107618,-382.099967,-382.099023,-382.13961,30.123,-1888.6527428581,-1900.7385661981,-1911.407474216,-1759.1129224431
gdb_18536,OCCC1OC2CC12,5.63094,1.07461,1.02627,1.0327,67.71,-0.2347,0.0803,0.315,1173.6052,0.153327,-384.886319,-384.878333,-384.877389,-384.919142,29.517,-1677.8329366911,-1688.819364263,-1698.895903785,-1558.045861154
gdb_91462,CC1OC2OC1(C)C=C2,2.46783,2.02305,1.46366,1.6857,74.43,-0.2425,0.0025,0.245,964.1081,0.159282,-423.028886,-423.021111,-423.020167,-423.060496,31.562,-1863.4469613461,-1875.45497357,-1886.123881588,-1733.771598987
gdb_101354,OCC(O)C1CC1CO,3.38926,0.78418,0.70348,1.8993,75.62,-0.2542,0.0608,0.315,1629.2876,0.180946,-461.330618,-461.320214,-461.319269,-461.366651,37.745,-1915.7680342571,-1927.9028032991,-1939.757075818,-1775.241158761
gdb_126615,CCCn1cnc(n1)O,4.7127,0.83674,0.74794,3.0397,74.65,-0.2301,0.0139,0.244,1529.0763,0.149157,-435.303616,-435.294878,-435.293934,-435.337947,31.585,-1726.363227733,-1736.877141028,-1746.953053041,-1604.412501164
gdb_21001,Cn1cc(nn1)C=O,7.6186,1.28072,1.1041,7.0602,64.26,-0.2545,-0.0515,0.203,1007.0019,0.095805,-394.787466,-394.780251,-394.779306,-394.819572,24.639,-1307.007748159,-1314.0339664321,-1321.14489842,-1219.529856014
gdb_75541,CC1=CCOCC1(C)C,2.13557,1.6299,1.18445,1.337,87.75,-0.2331,0.0278,0.2609,1181.6602,0.205304,-388.309316,-388.299795,-388.29885,-388.342699,37.244,-2175.4099231511,-2189.8771431461,-2202.917407675,-2020.361234377
gdb_37811,C1C2C3CC22C=CCC132,2.9932,1.95386,1.73365,0.3702,84.45,-0.238,0.012,0.25,886.324,0.161758,-348.667671,-348.661338,-348.660393,-348.697803,27.688,-1910.133003437,-1923.0471386571,-1933.715419166,-1780.0422301201
gdb_125629,CC1=N[N-]C(N)=[NH+]C1=N,3.20219,1.42565,0.99384,5.1973,78.93,-0.2198,-0.0372,0.1826,1146.2372,0.125794,-430.26715,-430.258912,-430.257968,-430.299683,31.459,-1542.947994614,-1551.997929412,-1560.887849415,-1432.879778469
gdb_116216,COC1CCOC11CC1,2.30242,1.545,1.08523,2.0824,79.3,-0.2263,0.0777,0.304,1193.5435,0.182138,-424.204404,-424.195455,-424.194511,-424.238854,33.722,-1973.2434660941,-1986.29188824,-1998.146788268,-1831.979267523
gdb_122051,CCCNC(C=O)C=O,3.11427,0.71263,0.60331,4.4157,77.91,-0.2466,-0.0443,0.2023,1845.5309,0.166674,-440.285805,-440.274814,-440.27387,-440.324103,36.715,-1875.719154859,-1886.597023374,-1897.858927397,-1743.246984887
gdb_130799,C1CC1n2c(=O)onn2,3.33788,1.38262,1.06059,3.8278,64.44,-0.2689,-0.053,0.2159,1080.0803,0.100838,-469.966362,-469.95899,-469.958046,-469.999469,26.689,-1378.742694512,-1386.558946616,-1394.2628746091,-1282.5097967991
gdb_7917,CC1OC(=O)C=C1C,3.4305,1.81188,1.27196,5.3377,68.05,-0.2616,-0.0358,0.2258,952.1232,0.130183,-383.806707,-383.798997,-383.798053,-383.838636,28.339,-1628.2183100971,-1637.600824665,-1646.491372177,-1521.241203286
gdb_89976,OC1CC2(CCO2)C1=O,3.46313,1.20262,1.05666,3.1355,69.13,-0.2367,-0.0401,0.1966,1157.1151,0.134351,-458.937672,-458.929019,-458.928075,-458.971533,31.219,-1669.8761225711,-1679.5554488961,-1689.038364904,-1554.7282210711
gdb_33718,C#CC12CC(C1)(N2)C#C,6.28138,0.93828,0.93748,1.536,86.29,-0.2462,0.0116,0.2578,1255.2456,0.122893,-363.473034,-363.464949,-363.464004,-363.505375,31.833,-1639.734982774,-1648.8834364851,-1657.772728979,-1530.7787125771
gdb_110594,OCC1C2C3CC2C13O,3.28358,1.39225,1.17186,2.0785,75.44,-0.2457,0.0606,0.3062,1090.0956,0.159535,-422.943899,-422.935985,-422.935041,-422.9761,31.62,-1810.1168539631,-1822.0376424361,-1832.706550454,-1680.8123494231
gdb_120494,COCC1CC(O)C1O,3.66491,0.82756,0.75331,1.5501,75.74,-0.2485,0.0561,0.3046,1569.0351,0.180821,-461.331298,-461.321113,-461.320168,-461.367137,36.537,-1916.1947403771,-1928.4669338901,-1940.321206409,-1775.546128135
gdb_72081,OC12CC3OC1C2C3=O,2.9843,1.66695,1.48793,3.5449,63.58,-0.2252,-0.0204,0.2049,903.2895,0.113372,-457.758132,-457.751358,-457.750414,-457.789091,27.257,-1557.5557766251,-1566.637086873,-1574.934010871,-1453.957805779
gdb_113201,COC1CC1(C)C(C)C,2.56287,1.06396,0.951,1.0841,89.2,-0.2329,0.0743,0.3072,1431.1961,0.225992,-389.477232,-389.466075,-389.465131,-389.51306,41.449,-2280.4361044811,-2295.65382524,-2309.880709288,-2113.5507134401
gdb_128671,COc1cc([nH]n1)C#N,7.14516,0.88004,0.78743,3.2645,73.7,-0.2426,-0.044,0.1987,1357.7615,0.102386,-432.893439,-432.885382,-432.884437,-432.926378,28.667,-1469.658708468,-1477.045744416,-1484.7490449,-1373.5764129151
gdb_87304,CC1OC1(CC#C)C#N,2.22777,1.33199,0.96331,4.2528,75.69,-0.277,0.0016,0.2786,1240.8408,0.120814,-400.705384,-400.695873,-400.694929,-400.740195,33.833,-1648.860846161,-1657.113844529,-1666.003764532,-1541.1984995221
gdb_51023,N=COC1(COC1)C#C,2.29155,1.3458,0.98853,3.3661,73.18,-0.2656,0.0081,0.2737,1204.2943,0.121581,-437.811218,-437.802109,-437.801165,-437.846277,31.948,-1578.596780904,-1587.101410381,-1595.991330384,-1470.834032825
gdb_56680,CC1(CCO1)C(O)C#C,2.73028,1.33498,1.12806,1.7106,76.64,-0.2527,0.037,0.2897,1154.3541,0.156634,-422.97333,-422.963828,-422.962884,-423.007495,35.668,-1828.585071342,-1839.509375523,-1850.178283541,-1700.512994478
gdb_41867,C1CC2OC=NCC2=C1,3.33883,1.55777,1.13643,2.3314,78.63,-0.2397,0.0116,0.2514,1063.7345,0.151032,-401.977483,-401.970314,-401.969369,-402.00938,27.944,-1819.2627976381,-1830.762527572,-1840.837812076,-1696.400928001
gdb_29653,Cc1c([nH]c(=O)n1C)O,2.39308,1.62386,0.98214,3.5827,72.01,-0.181,0.0457,0.2267,1161.8257,0.135024,-455.204917,-455.195365,-455.194421,-455.238977,34.11,-1676.699655437,-1685.814223662,-1695.29713967,-1561.316438062
gdb_84998,CN1CC(=O)C(C)(O)C1,2.52869,1.38006,1.11079,1.978,76.17,-0.2197,-0.0274,0.1923,1187.117,0.168962,-440.300661,-440.291171,-440.290227,-440.3347,35.582,-1885.041428563,-1896.861188087,-1908.12309211,-1749.89669776
gdb_105370,COC1(CC1)CC2CC2,2.86111,1.00024,0.89592,0.9696,85.72,-0.2289,0.0833,0.3121,1449.9429,0.204154,-388.247942,-388.238005,-388.237061,-388.283554,37.169,-2136.8971857851,-2151.103362036,-2164.144254074,-1983.2472145721
gdb_113268,CCC1OC1(C)CC=O,4.52108,0.75058,0.70833,3.1877,80.5,-0.2469,-0.0238,0.223,1655.3049,0.178453,-424.228678,-424.218033,-424.217089,-424.265518,37.345,-1988.4756195601,-2000.459786442,-2012.31468647,-1848.711167499
gdb_81840,CC1C2CC2(C)C1C=O,2.25215,1.57033,1.19591,2.6989,83.17,-0.2347,-0.0218,0.2128,1149.4381,0.18075,-387.0789,-387.069443,-387.068499,-387.113042,35.267,-2031.164429321,-2043.8947044041,-2055.749604432,-1889.9629816501
gdb_70937,OC12CC3(C1)OCCC23,3.41636,1.47228,1.26108,0.8943,75.04,-0.2357,0.0717,0.3074,1034.6953,0.160507,-422.953075,-422.945604,-422.94466,-422.984897,30.46,-1815.8748765471,-1828.073651507,-1838.742559525,-1686.332546096
gdb_70089,CC12CC1C=CC2(C)O,2.13789,1.84911,1.44061,1.0985,83.13,-0.2293,0.0137,0.243,1042.9447,0.181428,-387.092862,-387.083833,-387.082889,-387.125552,36.019,-2039.9257099791,-2052.9245589141,-2064.779458942,-1897.8131192401
gdb_71873,CC12CC3CC(=CC1)C23,2.87629,1.85884,1.41949,0.7205,87.81,-0.2139,0.0039,0.2178,994.6906,0.184215,-349.912446,-349.905143,-349.904199,-349.94339,31.191,-2063.388898998,-2077.4714559761,-2089.326356004,-1920.4367012171
gdb_84948,OC1C=CCOCC1=O,2.13024,1.75736,1.31814,3.8464,69.86,-0.2318,-0.0359,0.1958,1020.8332,0.135871,-458.955158,-458.946779,-458.945835,-458.988213,31.193,-1680.8487449451,-1690.700008736,-1700.182924744,-1565.195071191
gdb_66419,CC12C(OC1=N)C2C=O,2.43599,1.34429,1.16153,3.1565,72.19,-0.2511,-0.035,0.2161,1119.4027,0.122348,-437.865424,-437.856936,-437.855992,-437.898842,30.844,-1612.6115337581,-1621.505846324,-1630.395766327,-1503.81904341
gdb_74113,NC1=CC(=O)N2CC2C1,2.66203,1.60634,1.06734,6.2724,77.88,-0.2194,-0.018,0.2014,1098.3167,0.137957,-418.024902,-418.01706,-418.016115,-418.057537,30.409,-1700.414475565,-1710.602711689,-1720.085000188,-1584.393081537
gdb_28830,c1cc(=O)cnc(c1)N,3.44734,1.32079,0.95758,5.7204,86.53,-0.2094,-0.0745,0.1349,1151.9901,0.114348,-416.848463,-416.840725,-416.839781,-416.881462,29.343,-1590.040035028,-1598.5164266001,-1606.813350598,-1487.618016048
gdb_28748,c1cc([nH]c1CC=O)O,3.36341,1.05129,0.84538,2.3249,75.35,-0.1878,-0.0235,0.1643,1309.6621,0.123756,-437.928283,-437.919544,-437.9186,-437.963079,31.463,-1652.0561219891,-1660.792929796,-1669.682849799,-1544.1283390431
gdb_117220,CCCC(=O)C1NC1C,3.92802,0.72955,0.69983,3.6279,84.79,-0.2368,-0.0139,0.2229,1756.0905,0.192185,-404.350796,-404.340321,-404.339377,-404.387385,37.468,-2052.8348251271,-2065.8142212831,-2078.262117316,-1906.175304174
gdb_60103,CC(C)CC12CC1OC2,3.52831,0.90914,0.85301,1.8812,85.43,-0.2281,0.0697,0.2978,1483.9981,0.204548,-388.253326,-388.243714,-388.242769,-388.288032,36.495,-2140.2756942411,-2154.6858109171,-2167.726075446,-1986.0571998741
gdb_1173,CC(O)(CO)C#N,4.17631,1.89972,1.77896,4.8329,53.77,-0.2852,0.0128,0.298,757.2099,0.111582,-361.71821,-361.710311,-361.709367,-361.749815,28.405,-1327.929525728,-1335.415080589,-1343.1202636,-1236.253598373
gdb_23424,ON=C1COC2COC12,3.47575,1.30283,1.06499,0.7988,68.52,-0.2553,-0.0169,0.2384,1104.0153,0.124573,-474.95343,-474.945784,-474.94484,-474.986019,28.574,-1531.1602380491,-1540.582285684,-1549.472205687,-1421.591519068
gdb_118323,CCCN(C=N)C(=O)N,2.37011,1.0849,0.79466,5.2175,79.45,-0.2358,0.0046,0.2404,1472.5621,0.170314,-436.500594,-436.490241,-436.489297,-436.536778,36.821,-1849.626075621,-1860.9036673691,-1872.165571392,-1715.467161457
gdb_55003,CC(=O)C1NC1C(C)=O,2.43782,1.16239,1.1175,3.9096,73.85,-0.2427,-0.0377,0.205,1227.0922,0.144401,-439.09535,-439.08555,-439.084606,-439.131079,34.477,-1756.549548178,-1766.397674424,-1776.473586437,-1635.8362693571
gdb_51495,O=COC1C=CC2NC12,3.39978,1.2464,1.13846,5.5367,70.27,-0.2465,-0.0211,0.2255,1089.8988,0.125232,-437.875544,-437.868026,-437.867082,-437.907998,28.246,-1618.9619248381,-1628.464921134,-1637.354841137,-1509.5645158141
gdb_47594,O=C1CCOC2CNC12,2.45964,1.78616,1.19324,1.9946,72.1,-0.2284,-0.0245,0.2039,1040.8684,0.149818,-439.076169,-439.068662,-439.067718,-439.10843,29.032,-1744.5132980491,-1755.800302432,-1765.876214445,-1621.623818016
gdb_84592,CC12CC(C1)C=CC2O,2.26096,1.96878,1.33459,1.5603,82.58,-0.2406,0.0076,0.2482,1033.9457,0.183921,-387.090634,-387.082551,-387.081606,-387.122447,33.396,-2038.5276199271,-2052.1200923761,-2063.974364895,-1895.8647037951
gdb_30697,COC(C)C1=COC=N1,3.80435,1.04368,0.86962,0.9639,73.76,-0.2385,0.0069,0.2454,1333.4338,0.147196,-439.106562,-439.097639,-439.096695,-439.14105,31.747,-1763.5851790861,-1773.983630725,-1784.059542738,-1642.093161596
gdb_13276,C1COC1=NCCO,6.62116,0.95995,0.87075,4.2048,68.93,-0.245,0.0183,0.2632,1302.6271,0.142311,-400.988172,-400.97999,-400.979046,-401.022024,28.885,-1593.1424395241,-1603.116695079,-1612.600238596,-1480.378444715
gdb_3700,Cc1c(c[nH]n1)O,3.74973,3.33123,1.78369,0.5157,55.53,-0.2077,0.0293,0.2371,670.0325,0.102681,-340.654465,-340.647629,-340.646685,-340.685112,24.496,-1276.000645942,-1283.264690126,-1290.376877132,-1190.356962604
gdb_114793,CCC1CC2OC=NC12,3.42293,1.19622,1.06643,1.477,78.13,-0.2424,0.0189,0.2613,1208.6464,0.172613,-403.158611,-403.150501,-403.149557,-403.191708,30.982,-1932.5796278761,-1945.2659773291,-1956.527881352,-1797.0998072671
gdb_50861,N=COC(=O)NC1CC1,5.8719,0.74236,0.68732,2.2584,73.29,-0.2642,0.0041,0.2683,1614.8217,0.1356,-455.169999,-455.16087,-455.159926,-455.205168,32.051,-1654.7882961751,-1664.168300707,-1673.651216715,-1540.100986281
gdb_122898,CCCCCC(O)C#N,4.90737,0.50796,0.47549,3.576,84.37,-0.2993,0.013,0.3123,2304.6567,0.192312,-404.369516,-404.358463,-404.357519,-404.406848,38.715,-2064.581793607,-2077.1984895611,-2089.646385594,-1918.3885118411
gdb_19440,C1OC11COC2CC12,4.06641,1.95846,1.62381,2.1561,63.65,-0.234,0.0786,0.3126,813.3726,0.131126,-383.69833,-383.691816,-383.690872,-383.728886,25.675,-1560.210767204,-1570.3437825361,-1579.234330048,-1452.372090536
gdb_46224,N=C1OCC11NC1C#N,2.88092,1.35069,1.07842,6.282,68.84,-0.2796,-0.0175,0.2621,1088.9097,0.10129,-432.832353,-432.824627,-432.823683,-432.865043,28.186,-1431.326693694,-1438.921435121,-1446.625363114,-1335.0881484
gdb_14747,CCCCCCC#C,10.55396,0.54553,0.52884,0.877,85.67,-0.2573,0.0592,0.3165,2105.7887,0.198067,-313.051537,-313.041211,-313.040266,-313.087405,36.587,-2054.175184351,-2067.248706857,-2079.69660289,-1910.068997519
gdb_16150,CCC12CC1C=CC2,4.14437,1.60332,1.36331,0.2393,79.34,-0.2226,0.0252,0.2477,986.935,0.178133,-311.875063,-311.867424,-311.86648,-311.906731,30.207,-1943.778780999,-1956.7613147001,-1968.023846232,-1810.408018139
gdb_111875,COC1C2CCCCC12,2.43927,1.33989,1.25438,1.01,85.27,-0.2335,0.0777,0.3112,1192.9987,0.208084,-388.283309,-388.274562,-388.273618,-388.316568,34.032,-2159.090296588,-2174.043208549,-2187.084100587,-2003.963796698
gdb_63988,CC1(O)CC2COCC12,2.86538,1.43305,1.2715,1.0928,77.38,-0.2445,0.0775,0.322,1090.1708,0.183306,-424.224064,-424.215734,-424.21479,-424.256671,33.372,-1985.5802930341,-1999.017143251,-2010.872043279,-1843.1595953761
gdb_56827,OC(C#C)C1C(O)C1O,2.53361,1.22564,0.96057,2.582,70.51,-0.2381,0.0344,0.2725,1231.5532,0.132594,-458.882495,-458.872712,-458.871768,-458.917517,35.884,-1635.2520584781,-1644.222299633,-1653.705215641,-1520.8326949271
gdb_118249,COCC(C)OC1CC1,4.83259,0.67309,0.61948,0.2259,84.16,-0.2376,0.0854,0.323,1873.1806,0.202663,-425.391805,-425.380972,-425.380027,-425.428889,38.432,-2090.496660289,-2104.139960967,-2117.180225496,-1937.5143586521
gdb_88027,CC1CC11COC1C#N,2.34225,1.36479,1.09823,4.3845,76.22,-0.2737,-0.0026,0.2711,1176.0126,0.146751,-401.924517,-401.915704,-401.91476,-401.958438,32.136,-1786.026155944,-1796.4942610821,-1806.570173095,-1664.4343645231
gdb_14676,C(C#CCO)NC=O,8.24069,0.6369,0.62771,3.672,68.82,-0.25,0.0215,0.2715,1713.6527,0.117109,-399.779718,-399.770335,-399.769391,-399.816323,30.632,-1462.6782983521,-1470.1218101101,-1478.419361617,-1365.0127975921
gdb_40557,C1COCC(=C1)C2CC2,3.63927,1.057,0.89979,1.2855,85.39,-0.2308,0.0239,0.2547,1353.552,0.18418,-387.083817,-387.075463,-387.074519,-387.117151,32.329,-2034.2498910741,-2047.6723085841,-2059.527208612,-1892.5414161311
gdb_75873,CC1C(=O)CC=CC1=O,2.25039,1.62793,1.19832,3.5349,75.78,-0.2453,-0.0635,0.1818,1072.8782,0.135675,-421.88338,-421.875032,-421.874088,-421.916718,30.891,-1772.4832567061,-1782.354600785,-1791.837516793,-1657.263191671
gdb_78583,OC1C2C3C(C#C)N2C13,5.26385,1.0782,1.02917,1.6991,75.95,-0.2369,0.0238,0.2606,1154.8001,0.12323,-400.6011,-400.593507,-400.592563,-400.633028,29.717,-1583.421697605,-1592.8782582351,-1601.768178238,-1473.9502425191
gdb_20108,C1OC1C12CCC1O2,4.67922,1.56377,1.41091,0.4156,64.83,-0.2511,0.0676,0.3188,907.9151,0.13003,-383.675003,-383.668012,-383.667068,-383.70651,26.329,-1545.5728647611,-1555.4065583001,-1564.297105812,-1438.3309491521
gdb_110755,COC1C2NC(=O)C12O,2.16096,1.50288,1.38166,2.6538,65.55,-0.2412,-0.0043,0.2369,1041.9852,0.122772,-474.988359,-474.979712,-474.978768,-475.02187,31.497,-1553.0784999101,-1561.872411036,-1570.762331039,-1444.088344227
gdb_97021,CC1(C(=NC)NC=N1)C,2.44323,1.47963,1.15892,3.0134,83.19,-0.2252,-0.0019,0.2233,1164.5434,0.169956,-399.361931,-399.352098,-399.351153,-399.396388,35.807,-1899.289647917,-1910.894171854,-1922.155448368,-1764.303049382
gdb_14454,CC12CN3C1CCC23,3.1927,2.36384,1.9468,1.8549,74.69,-0.2215,0.0876,0.309,802.6825,0.16769,-327.87709,-327.870365,-327.869421,-327.907528,27.33,-1796.446570398,-1809.113467072,-1819.783002599,-1668.6813454351
gdb_72834,OC12CCC1C(=O)CC2,2.56584,1.51895,1.27632,3.7041,74.5,-0.2343,-0.017,0.2173,1061.4511,0.159316,-423.048076,-423.03983,-423.038886,-423.081269,32.001,-1875.4888590561,-1887.2013145411,-1897.870222559,-1746.8068434441
gdb_19628,C1OC11C2C3CC1C23,4.73704,1.98759,1.82548,1.8211,67.57,-0.2464,0.0981,0.3445,766.1479,0.131537,-346.521917,-346.51596,-346.515016,-346.551671,24.566,-1586.18587475,-1596.669040104,-1605.559587616,-1478.099959536
gdb_106237,OCC12N=CNC1C2O,2.74042,1.45009,1.25616,1.5983,67.81,-0.2137,0.0142,0.2279,1043.8097,0.13644,-455.120919,-455.112463,-455.111518,-455.153919,31.945,-1623.990154455,-1633.792472544,-1643.274761043,-1507.94177754
gdb_75004,CC1=CC2OCC3C2C13,3.04917,1.62349,1.45984,1.8466,78.78,-0.2221,0.0127,0.2347,987.4649,0.161837,-385.890038,-385.882967,-385.882022,-385.92124,29.0,-1912.9944444771,-1925.4448505461,-1936.113131055,-1783.3190821181
gdb_111834,CCC1C2OCC=CC12,2.74755,1.33005,1.19397,1.1877,84.04,-0.2302,0.0135,0.2438,1173.9031,0.183611,-387.080019,-387.0715,-387.070556,-387.113299,32.873,-2031.866611892,-2045.1854904171,-2057.040390445,-1890.124251463
gdb_125781,Cc1cc(on1)OC=O,7.18415,0.83832,0.76253,3.2634,67.86,-0.2601,-0.0339,0.2263,1412.8484,0.099307,-473.840123,-473.83188,-473.830936,-473.873912,28.58,-1460.4016957001,-1467.6720149741,-1475.375942967,-1364.956949291
gdb_96726,CN=C(NC=O)C(C)O,2.36365,1.26587,0.98576,2.8159,78.48,-0.2447,-0.0291,0.2156,1267.9583,0.158047,-456.373039,-456.363023,-456.362079,-456.408475,35.631,-1781.855103621,-1792.455613158,-1803.124521176,-1653.964376858
gdb_114398,CCC1CC2C1OC2=O,3.36803,1.07726,1.04441,4.1376,74.97,-0.2704,0.0091,0.2795,1249.4359,0.15958,-423.044473,-423.036148,-423.035204,-423.077892,31.205,-1873.2279441291,-1884.8908264031,-1895.5597344211,-1744.6877455511
gdb_17946,CC12C3COC1CN23,3.39504,2.22277,2.10109,0.8347,66.77,-0.229,0.0897,0.3187,762.325,0.143872,-363.818953,-363.812413,-363.811469,-363.849254,25.994,-1623.6318468161,-1634.637099658,-1644.120643175,-1508.89559122
gdb_120488,CCOC1CC(O)C1C,2.41151,1.07403,1.0071,2.427,82.83,-0.2456,0.075,0.3206,1386.861,0.204273,-425.413222,-425.403036,-425.402092,-425.448474,37.871,-2103.9360205421,-2117.9853195431,-2131.026211581,-1949.804122417
gdb_45424,N=C1OC2CCC1NC2,2.49506,1.72063,1.69951,4.0253,75.22,-0.2245,0.0346,0.2591,945.8857,0.164102,-419.228197,-419.221047,-419.220103,-419.259695,28.91,-1827.6412978061,-1840.040875646,-1850.709783664,-1697.535464273
gdb_27136,c1[nH]c(c(n1)O)OC=O,3.45927,1.18154,0.91121,3.7078,62.34,-0.2142,-0.0096,0.2047,1174.4283,0.089359,-489.927948,-489.920005,-489.919061,-489.961266,28.209,-1366.908502281,-1373.477894002,-1380.58882599,-1277.5455731001
gdb_72421,CC12CNC(C1)C(=N)O2,2.71624,1.71678,1.39457,2.7922,76.36,-0.2275,0.0309,0.2584,999.138,0.162198,-419.231277,-419.22376,-419.222816,-419.262816,30.517,-1829.574025526,-1841.7433075631,-1852.412215581,-1699.493919862
gdb_13479,NC(=O)N1CCC1=N,3.45505,1.87388,1.24703,1.4876,64.93,-0.2506,-0.0041,0.2466,925.854,0.120231,-396.018333,-396.010681,-396.009737,-396.050673,27.88,-1451.536248548,-1460.065350876,-1468.362902383,-1350.834231737
gdb_15710,CC1OCCC1CO,3.15526,1.57322,1.16897,2.0506,70.76,-0.2389,0.0741,0.313,1062.3416,0.177333,-386.143435,-386.134775,-386.133831,-386.176868,31.84,-1838.8329208211,-1851.173512815,-1862.436044347,-1706.057664002
gdb_47458,N=C1OCOC1CC#C,3.292,1.1399,0.90707,1.7209,71.77,-0.2627,0.0087,0.2714,1244.3592,0.123615,-437.860558,-437.852037,-437.851093,-437.894558,30.697,-1609.5580749641,-1618.431679733,-1627.321599736,-1501.130794854
gdb_63113,CC1(N)C2CNC12C#N,2.21984,1.69505,1.21175,4.378,78.34,-0.2301,0.012,0.2421,1077.7626,0.148187,-398.089144,-398.080387,-398.079443,-398.122025,33.532,-1728.455970248,-1738.958588381,-1749.034500394,-1605.851379301
gdb_114993,CCC1CC=CC(C)O1,2.45687,1.26067,0.89548,0.9313,88.22,-0.2417,0.0238,0.2655,1391.1831,0.20557,-388.314233,-388.304702,-388.303758,-388.348451,36.363,-2178.4953849041,-2192.9563298091,-2205.997221847,-2023.9706661451
gdb_45234,O=C1CC2CC3CN2C13,3.25619,1.70169,1.5262,2.932,74.41,-0.2384,-0.0235,0.2149,920.2025,0.151417,-401.942793,-401.936521,-401.935576,-401.973268,26.587,-1797.4945104281,-1809.5571159351,-1819.632400439,-1673.740322993
gdb_2449,N=C1OC2CC2O1,6.63738,2.64943,2.18299,4.1001,50.79,-0.2498,0.0512,0.301,590.6214,0.091371,-360.506446,-360.501147,-360.500203,-360.53549,20.29,-1195.388329766,-1202.728302539,-1209.24749354,-1115.476313634
gdb_71380,CC12NC3C1C2(O)C3=O,2.69369,1.79825,1.29066,4.1697,69.07,-0.2176,0.0037,0.2213,976.2107,0.12305,-437.824353,-437.816345,-437.815401,-437.856459,30.821,-1586.839111619,-1596.0346285051,-1604.924548508,-1477.223329463
gdb_86191,CC1CC(O)C(C)=C1C,2.09777,1.46452,0.93886,1.6996,89.25,-0.2258,0.0268,0.2526,1334.956,0.204372,-388.322463,-388.312106,-388.311161,-388.357457,38.753,-2183.6597839741,-2197.6024064451,-2210.642670974,-2029.6220121991
gdb_71510,CC12OC3C1OC(=O)C23,3.18705,1.56598,1.41473,2.5552,64.44,-0.2519,-0.0111,0.2408,938.3761,0.112274,-457.737894,-457.730996,-457.730052,-457.769115,27.103,-1544.8562494831,-1553.859748615,-1562.156672613,-1441.422685995
gdb_114943,COC1CC=C(C1)C=O,3.7845,0.92518,0.81365,4.1861,81.31,-0.2476,-0.0533,0.1943,1434.8347,0.158207,-423.044375,-423.035359,-423.034414,-423.078838,32.549,-1873.1664482471,-1884.3957218021,-1895.064002311,-1745.2813690651
gdb_23116,CN=C1C(=NO)C=CN1,2.86377,1.29184,0.89555,3.1987,83.67,-0.1993,-0.0551,0.1442,1250.4186,0.123772,-434.038497,-434.029678,-434.028734,-434.072132,31.952,-1560.341289076,-1569.027268654,-1577.917188657,-1451.324778015
gdb_117200,CCOC(=N)C1(C)CN1,2.97973,1.06461,0.84623,1.0528,81.15,-0.2471,0.0213,0.2684,1436.0816,0.181902,-420.399141,-420.389199,-420.388255,-420.434326,36.47,-1934.567576388,-1946.9922545881,-1958.847154616,-1793.404406766
gdb_69643,CC12OC1C1(OC21)C=O,4.21928,1.12583,1.11666,4.4888,67.29,-0.2562,-0.0503,0.2059,1119.1945,0.108735,-457.673673,-457.665634,-457.66469,-457.706357,29.715,-1504.5569939941,-1512.8445053571,-1521.1414293551,-1402.0414761731
gdb_8100,CC1C2C(=O)NC12C,2.8795,2.05328,1.4988,3.9824,69.14,-0.2405,0.012,0.2526,898.9695,0.141622,-363.867785,-363.859932,-363.858988,-363.899564,29.732,-1654.2743663041,-1664.4556998291,-1673.939243346,-1540.46556901
gdb_80062,CC1C2C=CC3CC2C13,2.80721,1.8033,1.60816,0.2513,86.03,-0.2263,0.0204,0.2467,965.5886,0.185476,-349.929367,-349.922304,-349.92136,-349.960239,30.303,-2074.0069787871,-2088.2401379251,-2100.095037953,-1931.0096003581
gdb_84651,CC1C2CC2C=CC1O,2.26618,1.77575,1.31703,1.1504,83.5,-0.2301,0.0077,0.2379,1068.2989,0.183918,-387.092035,-387.083537,-387.082593,-387.124477,33.931,-2039.4067600361,-2052.7388162501,-2064.593716278,-1897.1385470651
gdb_35913,N#CC1CNCC2NC12,2.72301,1.53323,1.21098,5.7047,75.69,-0.2317,0.0406,0.2722,1058.9453,0.151345,-398.112843,-398.105219,-398.104274,-398.14505,29.644,-1743.327306039,-1754.540891869,-1764.616176373,-1620.299774026
gdb_42750,O=C1C2OC1(C=C2)C#C,2.81222,1.65167,1.33018,2.1053,71.14,-0.2549,-0.0204,0.2345,948.9275,0.087265,-419.356256,-419.348964,-419.348019,-419.387971,28.026,-1442.393442418,-1449.373225025,-1456.483529504,-1352.89685382
gdb_70375,CC1(OC2CC12N)C#N,2.41168,1.60668,1.35681,3.7005,72.3,-0.2431,0.0067,0.2498,1020.1162,0.13491,-417.971998,-417.963378,-417.962434,-418.004714,32.992,-1667.2167394291,-1676.9167735511,-1686.399689559,-1551.24617363
gdb_46113,O=C1CCC(CC#C)N1,2.98944,1.10781,0.88077,3.7315,77.94,-0.2393,0.0318,0.2711,1310.0034,0.147996,-401.968808,-401.960089,-401.959145,-402.002827,32.57,-1813.8191570631,-1824.3462480471,-1834.42216006,-1692.2888615241
gdb_5840,CC(C)(C(=O)CO)O,3.25284,1.41043,1.26077,3.8748,64.48,-0.263,-0.0254,0.2376,1046.2523,0.149467,-422.09598,-422.086229,-422.085284,-422.130619,35.094,-1672.7212483771,-1682.599495055,-1692.675407068,-1553.817705512
gdb_104779,CCC1(CC)CC2OC12,2.22797,1.44132,1.06786,1.8083,84.44,-0.2485,0.0758,0.3243,1250.0647,0.204493,-388.25976,-388.250184,-388.24924,-388.293829,36.76,-2144.3130871471,-2158.7457941471,-2171.786686185,-1989.6948695471
gdb_115736,OCC1CCC1C1CC1,2.69341,1.0318,0.82047,1.3745,86.15,-0.2581,0.0777,0.3359,1473.4946,0.205978,-388.258935,-388.249368,-388.248424,-388.293774,36.053,-2143.7953922221,-2158.233746803,-2171.274638841,-1989.6603565521
gdb_14434,CC12CC3C=CC1N23,4.37507,2.17542,1.82395,1.7115,71.71,-0.2085,0.005,0.2136,776.5164,0.143961,-326.692281,-326.68589,-326.684945,-326.722306,26.091,-1680.819879531,-1691.919258723,-1701.402174731,-1566.1664551231
gdb_43245,O=C1C=C2CC3CN1C23,3.62483,1.76496,1.43364,4.7887,74.8,-0.232,-0.0596,0.1724,895.0738,0.126398,-400.69644,-400.690121,-400.689177,-400.726973,25.943,-1643.2484056651,-1653.504412761,-1662.394332764,-1532.901575524
gdb_52230,O=COCC1CC1C=O,2.75176,1.08891,0.89128,4.7068,70.66,-0.2661,-0.0425,0.2236,1299.7723,0.134047,-458.980007,-458.970856,-458.969912,-459.01546,31.589,-1696.4417160861,-1705.8085429291,-1715.291458937,-1582.2928089141
gdb_126463,CCc1cc(on1)C=O,5.28045,0.86388,0.78133,4.9398,76.1,-0.2718,-0.0808,0.191,1441.2981,0.123466,-437.897008,-437.888536,-437.887592,-437.931094,29.866,-1632.4307780141,-1641.335130724,-1650.225050727,-1524.057463678
gdb_110260,CCC1C2C(O)C1N2C,2.75133,1.19321,0.96915,1.9184,84.52,-0.2123,0.0698,0.2822,1332.5832,0.192752,-404.261619,-404.251919,-404.250975,-404.296124,36.551,-1996.8754550341,-2010.3411706651,-2022.789066698,-1848.9082053251
gdb_56837,NC(C#N)C1C2CN1C2,3.12802,1.1916,1.0136,4.3166,76.92,-0.2431,0.0223,0.2654,1203.4026,0.149657,-398.042611,-398.03444,-398.033496,-398.076114,30.779,-1699.256093951,-1710.1264323581,-1720.202344371,-1577.041813602
gdb_111958,CCN1C=CC(C)C1=O,2.73768,1.27436,1.02917,2.9995,81.98,-0.2074,0.0005,0.2079,1256.6947,0.170721,-403.204871,-403.195508,-403.194563,-403.2396,34.27,-1961.6081942161,-1973.5082748921,-1984.769551406,-1827.152468295
gdb_86150,CC1OC(C)C(=O)C1C,2.03763,1.69042,1.14668,1.7057,78.07,-0.2416,-0.023,0.2186,1167.8528,0.180833,-424.264421,-424.254775,-424.253831,-424.298722,35.969,-2010.9046737471,-2023.51572212,-2035.370622148,-1869.5469763351
gdb_69029,OC12CC1(NC2=N)C#C,2.75809,1.38672,1.18048,2.0766,77.69,-0.2174,-0.0072,0.2103,1071.1471,0.110832,-416.728342,-416.719957,-416.719013,-416.761112,32.204,-1514.663026439,-1522.733419688,-1531.030343686,-1412.0973078981
gdb_95563,CC1CCN=COC1=O,2.48259,1.61075,1.05675,2.8553,73.81,-0.2606,-0.02,0.2406,1129.0694,0.148211,-439.127696,-439.11933,-439.118385,-439.160918,31.154,-1776.8469542921,-1787.594928444,-1797.670212948,-1654.560510408
gdb_52919,CC#CC12C3C4C1N4C23,6.03015,0.9065,0.88775,2.0813,84.32,-0.2054,0.0285,0.2338,1347.4743,0.123233,-363.463513,-363.455644,-363.4547,-363.497806,28.943,-1633.760469585,-1643.0444652401,-1651.934385243,-1526.0290969561
gdb_86272,CC1CC(O)C1(O)C#N,1.84513,1.65354,1.15559,3.5636,72.69,-0.2736,0.0075,0.2811,1139.1158,0.145906,-439.087521,-439.077988,-439.077043,-439.121673,35.052,-1751.6367802171,-1761.652451366,-1771.7277358701,-1629.933919703
gdb_47003,O=C1NCC2OCC1O2,2.79595,1.83294,1.45366,2.5951,63.78,-0.2438,0.0188,0.2626,910.5895,0.127685,-475.061126,-475.05426,-475.053316,-475.09255,26.612,-1598.7404473131,-1608.651951968,-1617.541871971,-1488.440680347
gdb_98263,CCC(=O)C(C)C(C)C,2.67512,0.93691,0.81992,2.3038,89.3,-0.2367,-0.0064,0.2304,1592.8132,0.225392,-389.530322,-389.518538,-389.517593,-389.567945,42.289,-2313.7505572911,-2328.574829907,-2342.801086446,-2147.991544905
gdb_13786,CC(=O)C1OC1CO,3.65374,1.22669,1.20034,1.3557,61.59,-0.2543,-0.0312,0.223,1065.1649,0.127506,-420.863385,-420.854539,-420.853595,-420.897782,30.557,-1527.1084124361,-1535.777449271,-1544.667996783,-1421.4239741651
gdb_44734,N=C1CC2OC(O1)C=C2,3.02688,1.75919,1.55704,2.6135,68.88,-0.2576,-0.0138,0.2438,894.9069,0.127105,-437.900171,-437.893651,-437.892707,-437.931106,26.504,-1634.415588981,-1644.544839259,-1653.434759262,-1524.064993786
gdb_14213,CC12OC3CC1C23O,2.77782,2.521,1.86318,2.4083,64.46,-0.2282,0.0667,0.2949,784.802,0.129727,-383.67019,-383.663111,-383.662167,-383.700991,27.751,-1542.552663944,-1552.331136691,-1561.221684203,-1434.867726981
gdb_115019,OCC1CC=CC11CO1,2.41819,1.43923,1.03109,2.7165,77.16,-0.2412,0.0112,0.2523,1181.307,0.159098,-423.008806,-423.000242,-422.999298,-423.042444,32.376,-1850.8465806261,-1862.3594882491,-1873.028396267,-1722.443806519
gdb_93657,CC1COC(C)(C)C1=O,2.424,1.46027,1.17961,1.5131,78.27,-0.2372,-0.0219,0.2153,1170.1236,0.1803,-424.267359,-424.257546,-424.256602,-424.30172,36.483,-2012.7482951891,-2025.254549559,-2037.109449587,-1871.428248317
gdb_48559,O=CC12C3CN4C(C13)C24,4.02099,1.46615,1.35578,1.7308,72.73,-0.2403,-0.0295,0.2107,951.4645,0.125537,-400.700706,-400.694076,-400.693132,-400.731863,26.203,-1645.9253590591,-1655.986210856,-1664.876130859,-1535.9700945341
gdb_46563,N=C1OCC23CC(O2)C13,3.29234,1.73854,1.38889,3.6253,70.37,-0.2531,0.0194,0.2725,926.7543,0.125627,-437.805954,-437.799372,-437.798428,-437.836783,26.727,-1575.293573528,-1585.383918248,-1594.273838251,-1464.8764623791
gdb_119463,CCCC12CC(O)C1O2,4.89367,0.78836,0.76228,2.2257,79.04,-0.2463,0.0799,0.3262,1584.1738,0.18109,-424.196657,-424.18723,-424.186286,-424.231414,35.223,-1968.3821538711,-1981.1306267151,-1992.985526743,-1827.310600563
gdb_98070,CC(O)C(=O)C(=O)CO,3.33848,0.9458,0.79509,0.624,66.83,-0.2714,-0.1098,0.1616,1415.8019,0.131616,-496.119796,-496.109566,-496.108622,-496.155951,35.501,-1647.4847189241,-1656.173836047,-1665.6567520551,-1533.520299398
gdb_97612,CCC#CC(C)OC=O,2.16111,0.80071,0.61257,4.3942,82.89,-0.2642,0.0049,0.2691,1838.2986,0.155798,-423.029123,-423.018285,-423.017341,-423.067906,36.433,-1863.5956809791,-1873.6816331361,-1884.350541154,-1738.4214406771
gdb_54535,NC(=O)C12COCC1O2,3.42245,1.34308,1.11204,2.8845,64.88,-0.2504,0.0061,0.2565,1076.5717,0.124747,-475.038394,-475.030459,-475.029515,-475.071032,29.806,-1584.475912725,-1593.716610259,-1602.606530262,-1474.937941685
gdb_92239,CC1CC2CC3CCC123,2.49152,1.61381,1.28539,0.1522,88.94,-0.2477,0.0868,0.3345,1123.1942,0.20709,-351.121302,-351.113027,-351.112082,-351.153997,33.42,-2194.1052987881,-2209.3550225061,-2222.395287035,-2038.8809074941
gdb_103608,CCC1(C)CC(O)C1=O,2.63639,1.19795,1.03012,2.289,78.84,-0.2429,-0.0268,0.2161,1274.442,0.1798,-424.237834,-424.227549,-424.226605,-424.272857,37.6,-1994.2210919641,-2006.4311620861,-2018.286062114,-1853.3164560501
gdb_48626,O=CC12CC(C1)CCO2,3.35038,1.4075,1.19307,3.0027,75.04,-0.2443,-0.0302,0.2141,1072.339,0.160169,-423.023153,-423.015381,-423.014436,-423.055646,30.289,-1859.849452249,-1871.8593470001,-1882.527627509,-1730.7281803371
gdb_52834,CC#CC1(O)COC1=N,2.72599,1.00421,0.95062,2.2458,75.46,-0.2581,0.0028,0.2609,1342.1978,0.121853,-437.848554,-437.83892,-437.837976,-437.884842,33.243,-1602.0254569281,-1610.20064418,-1619.0905641831,-1495.03391741
gdb_116726,COC=NC1CCCC1,5.40339,0.65209,0.61664,2.7313,88.78,-0.2425,0.0246,0.2671,1884.3756,0.194187,-404.36046,-404.350414,-404.349469,-404.398478,34.892,-2058.899072103,-2072.1476696201,-2084.594938144,-1913.136261511
gdb_58489,CC(O)C1(C)NC1C#N,2.24973,1.29721,1.08005,4.3655,76.78,-0.2691,0.0183,0.2873,1215.7359,0.157253,-419.197852,-419.187802,-419.186858,-419.232773,36.504,-1808.5995372011,-1819.179338941,-1829.848246959,-1680.641666975
gdb_9508,CC1OCC1(C)C=O,2.98028,1.68275,1.47834,3.0906,68.24,-0.2521,-0.0287,0.2234,949.6621,0.151201,-384.935361,-384.926526,-384.925582,-384.969401,31.291,-1708.6072330691,-1719.0609055,-1729.137445022,-1589.583835985
gdb_79621,OC1C2C3OC3C(=O)C12,2.48835,1.82982,1.48246,3.6453,64.56,-0.2466,-0.0473,0.1993,912.1887,0.113305,-457.736825,-457.730039,-457.729095,-457.767982,27.192,-1544.1854423621,-1553.259222502,-1561.5561465,-1440.711718298
gdb_97985,CCC#CCOCC#C,7.18345,0.45393,0.43185,1.3171,89.77,-0.2463,0.0175,0.2638,2501.6639,0.155073,-385.812103,-385.801091,-385.800147,-385.85161,37.161,-1864.089530562,-1874.0669236621,-1884.73583168,-1739.6256304481
gdb_95067,CC1COC2CC(C2)C1,2.70516,1.48518,1.18125,1.3142,84.67,-0.2359,0.0798,0.3157,1157.9968,0.208366,-388.286834,-388.278737,-388.277793,-388.318853,33.406,-2161.302265813,-2176.663058624,-2189.703950662,-2005.397654763
gdb_115897,CCC1COC2CC1C2,3.21291,1.2078,1.0554,1.4629,84.74,-0.2339,0.0836,0.3175,1259.397,0.208068,-388.282795,-388.274468,-388.273524,-388.3155,33.452,-2158.7677569621,-2173.9842227031,-2187.025114741,-2003.293617086
gdb_126509,CCCc1c(onn1)C,3.08552,0.98332,0.79013,4.0696,78.93,-0.2543,-0.0296,0.2247,1479.9354,0.157789,-419.209271,-419.199805,-419.198861,-419.244674,33.44,-1815.7650624721,-1826.7113294681,-1837.3802374861,-1688.109651584
gdb_77171,NC1C(OC1=N)C1CN1,2.98308,1.19784,0.97792,1.6506,73.65,-0.2472,0.0132,0.2604,1233.722,0.149001,-435.225643,-435.216992,-435.216048,-435.259473,31.879,-1677.434468476,-1688.002975054,-1698.078887067,-1555.169359898
gdb_18,CC(=O)C,10.12193,8.49011,4.89615,2.7362,35.53,-0.2431,-0.0087,0.2344,292.4367,0.083382,-193.08834,-193.082969,-193.082024,-193.116476,16.893,-929.847228763,-935.364287891,-940.6987419,-870.625439379
gdb_19495,C#CC1C2CCOC12,3.36022,1.93055,1.78013,1.5777,69.75,-0.2251,0.0449,0.27,818.0226,0.13111,-346.55544,-346.548359,-346.547415,-346.586679,27.174,-1607.221858957,-1616.9997041951,-1625.890251707,-1500.0677946081
gdb_36996,C1=C2C3C4C1N1C4C3C21,3.03749,2.78087,2.4777,2.4615,73.7,-0.21,-0.0535,0.1565,686.4518,0.126623,-363.425183,-363.419977,-363.419033,-363.454233,23.358,-1609.708049615,-1620.6631017371,-1629.55302174,-1498.6866472991
gdb_34009,C#CC12OC1CCC=C2,3.58895,1.33536,1.1131,1.8975,80.6,-0.2419,-0.0111,0.2308,1105.8506,0.135792,-384.652158,-384.644363,-384.643419,-384.684158,30.801,-1764.065223471,-1774.284207536,-1783.767123544,-1648.261575066
gdb_132397,c1c(cc(nc1F)F)O,1.90285,1.80417,0.9261,3.9218,59.71,-0.2602,-0.017,0.2432,1097.1184,0.077288,-521.945952,-521.939166,-521.938221,-521.977313,26.131,-1333.6906858571,-1340.098180256,-1346.61548873,-1250.26775687
gdb_24190,C1C2CC1C1=C2NC=C1,4.00074,1.55754,1.35118,1.7543,82.73,-0.1745,0.0509,0.2254,976.3054,0.152193,-364.8001,-364.793607,-364.792663,-364.831051,27.314,-1844.629221454,-1856.5537749811,-1866.629686994,-1721.4297519751
gdb_75162,CC1=CCC(C1)N1CC1,4.24064,0.94251,0.8054,0.9679,89.5,-0.2249,0.0344,0.2593,1480.845,0.194657,-367.20129,-367.192357,-367.191413,-367.235238,34.143,-2095.694317336,-2109.6419598791,-2122.089855912,-1947.6335687861
gdb_123269,C(CO)COCCCO,10.02364,0.36773,0.35949,3.5267,80.95,-0.2506,0.077,0.3276,2946.3588,0.20283,-462.539443,-462.527567,-462.526623,-462.578539,39.814,-2046.4649812681,-2059.45316255,-2072.494054588,-1894.489204067
gdb_83444,CC1C2COC12CC#C,2.86891,1.20792,1.03664,1.2259,80.59,-0.234,0.0483,0.2823,1228.7154,0.157191,-385.81619,-385.807111,-385.806166,-385.850195,34.095,-1866.6541598451,-1877.8445278421,-1888.512808351,-1738.737705213
gdb_87603,OC1CC11C=CC2OC12,3.35916,1.3372,1.22871,2.8632,74.21,-0.2336,0.0024,0.236,1057.1288,0.13585,-421.786117,-421.778576,-421.777632,-421.817962,29.939,-1711.4498488391,-1721.8275926811,-1731.310508689,-1595.2929128671
gdb_10640,CNC1(CC1N)C#N,2.50145,1.86798,1.31185,5.1952,70.01,-0.2252,0.0314,0.2566,985.2412,0.142525,-360.022722,-360.014106,-360.013162,-360.055575,31.626,-1590.623618398,-1600.3255350471,-1609.809078564,-1477.128575604
gdb_62351,NC1(C#N)C2OC(=N)C12,4.13729,1.14556,1.10545,1.5067,69.58,-0.276,-0.0194,0.2566,1088.2602,0.100954,-432.831591,-432.82376,-432.822816,-432.863902,29.377,-1430.848531836,-1438.377384818,-1446.081312811,-1334.372160631
gdb_104043,OCC1(O)CC2NC2C1,2.84424,1.32687,1.20131,1.5871,73.93,-0.2367,0.0688,0.3055,1118.5509,0.17205,-440.266666,-440.258179,-440.257235,-440.299297,33.74,-1863.7092601081,-1876.158411159,-1887.420315182,-1727.6809966331
gdb_94071,CC1OCC(CO1)C#N,4.56991,0.99374,0.85815,2.9024,73.24,-0.2789,0.024,0.3029,1319.6181,0.148486,-439.109839,-439.101455,-439.100511,-439.142837,31.365,-1765.6415260791,-1776.378205069,-1786.454117082,-1643.2145201791
gdb_69141,CC12CN1C(=O)C1NC21,2.68106,1.7488,1.35891,4.6742,72.14,-0.2381,-0.017,0.2211,981.166,0.136842,-417.982208,-417.974745,-417.973801,-418.013841,29.499,-1673.6236063191,-1684.049668354,-1693.532584362,-1556.973448273
gdb_5816,CC1(CC(C1)(C)O)C,3.34829,1.55499,1.31467,1.321,78.32,-0.2511,0.0706,0.3218,1059.121,0.197859,-350.210567,-350.201259,-350.200315,-350.243425,36.524,-2017.2920878581,-2031.0037870171,-2043.452310559,-1871.0410752641
gdb_36920,C(C1CCC=C1)N1CC1,4.39668,0.89387,0.78719,0.9434,88.77,-0.23,0.0281,0.2581,1505.7182,0.195609,-367.190849,-367.182156,-367.181211,-367.225048,33.007,-2089.1424958671,-2103.2407405701,-2115.688009094,-1941.2392520761
gdb_19354,CCC12CC1C1CN21,3.86677,1.73524,1.50314,1.3059,74.8,-0.2165,0.073,0.2896,928.8111,0.165547,-327.844122,-327.836614,-327.83567,-327.875732,29.555,-1775.7588536861,-1787.9344108131,-1798.60394634,-1648.7290692711
gdb_76965,CN1C(C=O)C1C(C)=O,2.12828,1.60274,1.2963,3.3503,74.25,-0.236,-0.0545,0.1815,1078.3078,0.143899,-439.072877,-439.063143,-439.062199,-439.10755,34.367,-1742.4475384211,-1752.337080261,-1762.412992274,-1621.071610096
gdb_19101,O=C1C2C3C4C2C1N34,5.29952,2.18654,2.09715,3.2291,59.7,-0.2374,-0.0261,0.2112,660.3308,0.097096,-361.376159,-361.370964,-361.37002,-361.405338,21.067,-1346.459866498,-1354.7549079691,-1361.866467466,-1257.761469348
gdb_4813,CCc1ccn(c1)C,5.33936,1.20924,1.07013,1.9326,79.79,-0.1968,0.0477,0.2445,1172.7101,0.16611,-327.968906,-327.960311,-327.959367,-328.002699,31.031,-1854.061936742,-1865.555391586,-1876.224927113,-1728.4020044741
gdb_92401,NC1CC2COC12C#N,2.24788,1.6412,1.29556,3.6309,73.38,-0.2462,-0.0047,0.2416,1040.4222,0.137303,-417.978318,-417.970304,-417.96936,-418.010915,30.476,-1671.182596309,-1681.262900885,-1690.745816893,-1555.137356939
gdb_9292,COC(C)COC=O,3.08973,1.28236,1.08615,4.7594,65.84,-0.2664,0.0158,0.2821,1151.2266,0.151017,-422.089784,-422.080308,-422.079364,-422.124809,32.232,-1668.8332026131,-1678.884014266,-1688.960553788,-1550.1718782221
gdb_85798,CN1CC(C)(C#N)C1=O,2.55165,1.21926,1.1843,5.5965,75.57,-0.2651,0.0039,0.2689,1166.958,0.135034,-418.04726,-418.037829,-418.036885,-418.081662,32.942,-1714.444321787,-1723.63544611,-1733.118362118,-1599.531736162
gdb_10919,CC1C2CC2(C)C1C,2.98682,1.83113,1.43899,0.3112,81.79,-0.241,0.0834,0.3244,1004.9109,0.199632,-313.055257,-313.046426,-313.045482,-313.087729,34.215,-2056.509517831,-2070.5211662921,-2082.969689834,-1910.2723104351
gdb_22404,CCCC1CC(C1)=NO,6.0998,0.60391,0.57587,1.0973,87.84,-0.2391,0.0104,0.2495,1967.0884,0.192307,-404.306912,-404.296735,-404.295791,-404.343,37.193,-2025.2972201711,-2038.4636140091,-2050.911510042,-1878.3233172091
gdb_7735,CC1=CC(=O)COC1,3.40953,1.81226,1.22795,3.8738,69.67,-0.2316,-0.0512,0.1804,962.4027,0.130447,-383.76971,-383.762211,-383.761267,-383.801536,27.662,-1605.002359624,-1614.517278591,-1623.407826103,-1497.960619386
gdb_55854,CC(=O)NC1CC1(C)C,3.018,1.00791,0.93428,3.212,83.72,-0.2362,0.0322,0.2683,1408.6726,0.191443,-404.38243,-404.371547,-404.370603,-404.419419,38.994,-2072.685444833,-2085.408817317,-2097.85671335,-1926.27692748
gdb_120156,CC12CC(C1)C2CCO,3.01748,0.96139,0.84933,1.4621,86.9,-0.2623,0.0794,0.3417,1466.0872,0.205655,-388.240274,-388.230808,-388.229864,-388.274788,36.146,-2132.0854467731,-2146.5871797631,-2159.628071801,-1977.7464706781
gdb_13794,CCC1OC1C(C)=O,3.59153,1.22684,1.19207,1.9369,68.84,-0.247,-0.0245,0.2225,1120.2217,0.150736,-384.943875,-384.934699,-384.933754,-384.978491,32.027,-1713.949844695,-1724.189536557,-1734.26544857,-1595.287892795
gdb_907,N=C1N=CNC=N1,5.94332,2.9643,1.97783,6.8848,55.72,-0.2328,-0.0391,0.1937,593.0185,0.081923,-335.643923,-335.638467,-335.637523,-335.67368,19.719,-1108.852956139,-1115.205229746,-1121.131424742,-1035.661561397
gdb_106253,CCC12OC(=O)C1C2O,2.52567,1.36602,1.10569,3.9992,69.15,-0.2654,-0.004,0.2614,1150.0767,0.134346,-458.962482,-458.953887,-458.952943,-458.995911,32.022,-1685.4446208611,-1695.1603427081,-1704.6432587161,-1570.0256354731
gdb_98730,OCC(=O)C1OC1C#N,3.00612,1.07242,0.90074,4.9285,64.12,-0.2884,-0.0679,0.2206,1255.7365,0.098151,-473.806257,-473.797451,-473.796507,-473.840852,30.402,-1439.1504759061,-1446.067507613,-1453.771435606,-1344.211501751
gdb_12501,CC1=CC=CC=CC1,3.51935,1.93049,1.3692,0.6512,83.82,-0.207,-0.0258,0.1812,936.0425,0.155454,-310.697128,-310.689844,-310.6889,-310.728224,28.644,-1832.4655869981,-1843.8937809061,-1853.970320428,-1712.1068507621
gdb_81323,OC1C2CC1C(=C2)C#N,3.93355,1.13392,1.0506,5.1022,78.05,-0.2487,-0.0477,0.201,1141.9161,0.125807,-400.731444,-400.724056,-400.723112,-400.763243,28.925,-1665.2137307011,-1674.7989306761,-1683.688850679,-1555.6613269541
gdb_114,C(=O)NC=O,11.40917,4.38216,3.16609,5.2904,34.31,-0.2608,-0.0416,0.2191,372.7845,0.055704,-283.179781,-283.17476,-283.173816,-283.207861,15.692,-798.441824091,-802.400778372,-806.549240371,-749.550087865
gdb_75599,CC1=CCCCCOC1,2.1796,1.53098,1.06037,1.2706,87.71,-0.2362,0.0162,0.2524,1240.7177,0.207399,-388.295294,-388.286296,-388.285352,-388.328488,35.255,-2166.6109919531,-2181.4063991551,-2194.447291193,-2011.4437039781
gdb_103272,OCC1(O)C2OC(=O)C12,3.15773,1.23014,1.09577,3.1292,61.53,-0.2632,-0.0053,0.2579,1100.1992,0.111172,-494.879461,-494.87141,-494.870466,-494.9122,30.367,-1497.0149633231,-1505.2943170691,-1513.591241067,-1394.2779348251
gdb_68793,CC12CC(C#N)C1(C)O2,2.72589,1.3107,1.12294,2.9261,76.88,-0.2633,0.0264,0.2897,1153.1353,0.145653,-401.945591,-401.936567,-401.935623,-401.979112,33.486,-1799.25028061,-1809.5859813491,-1819.661893362,-1677.4074855891
gdb_35596,N#CC1CC=C(C1)C#N,4.77977,0.89515,0.78125,3.0376,78.62,-0.2815,-0.0601,0.2214,1362.0083,0.114285,-379.718664,-379.710732,-379.709788,-379.751741,28.756,-1645.2658471,-1653.6211294351,-1661.918053433,-1543.148797494
gdb_65924,C1CC(C1)C2(CCC2)O,3.08249,1.10121,1.09411,1.4131,85.41,-0.2516,0.0679,0.3196,1285.2242,0.206114,-388.272368,-388.263292,-388.262348,-388.306124,35.539,-2152.224720619,-2166.971182119,-2180.012074157,-1997.410092702
gdb_69131,CC12CN1C(=N)C(=O)C2,2.88899,1.51997,1.15501,3.9373,74.79,-0.2446,-0.0763,0.1683,1074.4344,0.135929,-418.015155,-418.007181,-418.006236,-418.047601,30.645,-1694.298145342,-1704.403550278,-1713.885838777,-1578.158152113
gdb_305,CC1CC(=N)O1,9.20563,2.65868,2.33419,2.8604,51.41,-0.2598,0.0305,0.2903,567.9978,0.108342,-286.498235,-286.492393,-286.491449,-286.527464,21.198,-1230.4171371641,-1238.304925294,-1245.417739809,-1146.6333905021
gdb_22439,CNC(=[NH2+])C(=N[O-])C#N,2.5663,1.22366,0.83359,9.3767,78.89,-0.1954,-0.0539,0.1415,1304.5133,0.111276,-450.098345,-450.08865,-450.087706,-450.133156,33.648,-1449.292276364,-1456.539377805,-1464.8363018031,-1347.391089854
gdb_92786,CC1CC=C(CC#N)C1,3.28336,0.92726,0.79714,3.9713,85.43,-0.2494,0.0049,0.2543,1478.3705,0.171432,-366.052799,-366.043736,-366.042792,-366.08732,33.534,-2002.8574983311,-2014.9464592161,-2026.208363239,-1868.52727421
gdb_60528,CC(C)(O)C(O)C1CC1,2.53417,1.18369,0.99737,2.1994,81.5,-0.2525,0.075,0.3275,1324.3999,0.203173,-425.420128,-425.40965,-425.408706,-425.454862,40.34,-2108.269597696,-2122.135664069,-2135.176556107,-1953.812649909
gdb_125145,Cc1c(onc1N)C#C,3.3259,1.29592,0.93909,3.5534,79.6,-0.2315,-0.0331,0.1984,1183.7497,0.111622,-416.779686,-416.771004,-416.77006,-416.812842,32.059,-1546.8818485351,-1554.765871611,-1563.062795609,-1444.558348468
gdb_114118,CCC12CN1C(CO)C2,4.5977,0.87285,0.82228,2.6872,82.33,-0.2361,0.0683,0.3044,1488.1811,0.193912,-404.304838,-404.295293,-404.294349,-404.339406,35.899,-2023.9957665051,-2037.5587460311,-2050.006642064,-1876.068049863
gdb_25311,c1c[nH]c(c1C#N)C=O,2.3356,1.58038,0.94258,5.0457,76.84,-0.2572,-0.0792,0.178,1129.521,0.091391,-415.682565,-415.675215,-415.674271,-415.714781,26.755,-1486.2801668601,-1493.222926436,-1500.333858424,-1396.7377701051
gdb_25968,CC(=O)Oc1ccc[nH]1,4.93562,1.05158,0.87156,1.3875,75.1,-0.197,-0.0078,0.1892,1286.5829,0.124307,-437.955944,-437.94758,-437.946635,-437.990021,30.309,-1669.4136484381,-1678.38577212,-1687.275064614,-1561.034686521
gdb_114723,COC1OC2CC2C1=O,2.4367,1.63235,1.20876,2.7146,68.87,-0.2425,-0.029,0.2135,1064.1701,0.135327,-458.955218,-458.947085,-458.946141,-458.988207,30.181,-1680.8863954851,-1690.8920264901,-1700.374942498,-1565.191306137
gdb_117245,COCC(=O)C1OC1C,2.96209,0.91258,0.8358,3.6649,74.24,-0.25,-0.0328,0.2172,1484.718,0.155486,-460.141818,-460.131628,-460.130684,-460.178533,34.997,-1797.6369549711,-1808.128905451,-1818.797813469,-1670.9090023851
gdb_35761,N#CC1CNC2CN1C2,3.3713,1.37995,1.19201,4.876,75.33,-0.2186,0.0195,0.2382,1058.771,0.15153,-398.092456,-398.08521,-398.084266,-398.124114,28.872,-1730.534280056,-1741.9850642881,-1752.060976301,-1607.162245602
gdb_21438,N=C1ON=CN1C=O,3.81539,2.02844,1.32435,0.1694,55.38,-0.2595,-0.0604,0.1991,818.9493,0.072696,-430.724394,-430.718006,-430.717062,-430.755229,22.754,-1131.096267662,-1136.863702881,-1142.789270368,-1055.935749678
gdb_12311,C1COC(=O)C(=O)N1,3.09008,2.37814,1.41772,6.7076,55.62,-0.2605,-0.0508,0.2097,815.7771,0.097163,-435.793366,-435.786601,-435.785657,-435.824697,24.554,-1334.909308335,-1342.217905658,-1349.329465155,-1247.049263209
gdb_28838,c1cc(=O)cncc1N,3.52499,1.29087,0.94559,6.2863,86.21,-0.2155,-0.0734,0.142,1162.1784,0.114258,-416.839178,-416.831473,-416.830529,-416.87169,29.323,-1584.213613963,-1592.7107133321,-1601.00763733,-1481.4859981
gdb_3196,C1OC2OC1C=C2,4.4153,3.6774,3.27631,1.746,52.39,-0.2464,-0.0014,0.2451,508.6929,0.104259,-344.436564,-344.431778,-344.430834,-344.464814,19.436,-1300.140917172,-1308.691982315,-1315.804169321,-1213.353284927
gdb_26099,CC(C)(C)c1c[nH]cn1,3.07798,1.21864,1.08078,3.3227,84.3,-0.2173,0.0356,0.2528,1227.6248,0.182991,-383.324409,-383.315179,-383.314235,-383.35801,35.687,-2024.3484265631,-2037.2205186801,-2049.075418708,-1882.4473063571
gdb_119869,OCCC1=CCOC1=N,3.39651,0.97875,0.80945,2.6316,77.2,-0.2432,-0.0281,0.2151,1398.9115,0.148335,-439.107734,-439.098952,-439.098008,-439.141948,31.969,-1764.3206196341,-1774.8075500421,-1784.883462055,-1642.656664678
gdb_131362,C1C=Cc2c1[nH]nc2O,3.43639,1.57425,1.08691,2.3888,73.75,-0.1993,-0.0004,0.1989,1037.2921,0.115777,-416.832199,-416.825295,-416.82435,-416.863227,27.535,-1579.834228652,-1588.83396273,-1597.130259219,-1476.175389433
gdb_40329,C1CN1C12C3C4C1N4C23,4.68076,1.35176,1.28571,1.8616,75.01,-0.2028,0.0638,0.2666,1008.0974,0.136079,-380.699721,-380.692834,-380.69189,-380.731272,27.487,-1633.036324199,-1643.8244589271,-1653.307374935,-1516.590734087
gdb_34818,C#CC1C2NC1C21CO1,5.3145,1.07604,1.00333,2.0471,76.59,-0.2447,0.0424,0.2871,1168.7344,0.123602,-400.603867,-400.596326,-400.595382,-400.635714,29.606,-1585.158015008,-1594.647206106,-1603.537126109,-1475.635731693
gdb_26820,Cc1c(oc(n1)C=O)C,3.32702,1.17078,0.87544,4.0724,79.17,-0.2444,-0.0693,0.1751,1285.8809,0.122876,-437.946539,-437.937664,-437.936719,-437.980665,30.855,-1663.511926293,-1672.163392876,-1681.05268537,-1555.163712317
gdb_102840,CCC(CC#C)OC=N,1.85736,1.2515,0.79709,3.2617,83.34,-0.2528,0.0279,0.2807,1463.737,0.167687,-403.119397,-403.10878,-403.107836,-403.155873,37.514,-1907.9724899501,-1919.0856743401,-1930.347578363,-1774.6130222521
gdb_71093,CC12CC3C(O1)C23C#C,2.69033,1.56132,1.31679,1.1834,80.53,-0.2273,0.0269,0.2542,1030.6383,0.134247,-384.600434,-384.592474,-384.59153,-384.632588,31.417,-1731.6079479551,-1741.7233930351,-1751.206309043,-1615.9009359361
gdb_126264,CCc1c([nH]nc1O)O,2.0151,1.69783,0.98109,1.7729,70.79,-0.2092,0.0454,0.2546,1182.9576,0.135859,-455.172031,-455.162735,-455.161791,-455.206382,33.763,-1656.0633944631,-1665.338604992,-1674.821521,-1540.8627822071
gdb_24892,C#Cc1[nH]c(=O)ncn1,3.7431,1.2951,0.96219,5.1388,72.49,-0.2721,-0.0926,0.1794,1104.5676,0.07893,-431.695311,-431.688172,-431.687228,-431.727269,26.199,-1345.67422523,-1351.860208952,-1358.378144935,-1262.34730512
gdb_3977,CC1(O)CC(C1)=NO,4.56613,1.18009,1.17458,1.7196,68.69,-0.2416,0.0078,0.2494,1079.8549,0.139434,-400.948972,-400.940452,-400.939507,-400.981779,32.203,-1568.5440867241,-1578.306244237,-1587.789160245,-1455.1243450101
gdb_84871,CC1C=C(C)COC=N1,2.29889,1.52291,1.00037,2.2567,82.2,-0.2305,0.0015,0.232,1235.9159,0.171047,-403.156721,-403.147813,-403.146869,-403.190137,33.719,-1931.3936358661,-1943.5792331371,-1954.84113716,-1796.1139906281
gdb_115420,CCC1OCC(O1)C#C,4.40283,0.90108,0.82097,0.8189,78.28,-0.2594,0.0278,0.2873,1444.0555,0.157784,-422.996506,-422.987209,-422.986265,-423.031464,33.822,-1843.1282199261,-1854.181163452,-1864.85007147,-1715.5537576991
gdb_126873,CCN=C1N=CON=N1,1.50793,1.13674,0.69304,3.1719,72.7,-0.2587,-0.0361,0.2226,1575.6053,0.106537,-450.185057,-450.172815,-450.171871,-450.22917,35.234,-1503.704836772,-1509.35367279,-1517.650596788,-1407.64073898
gdb_124389,CC(C#C)C1=CC=NO1,3.21753,1.141,1.05295,2.93,76.66,-0.2579,-0.0144,0.2435,1191.5633,0.123358,-400.711198,-400.702749,-400.701805,-400.745043,30.868,-1652.5091834871,-1661.4285964131,-1670.318516416,-1544.2406631541
gdb_56901,CC(C#C)C1CC1(C)O,2.3007,1.16816,0.94028,1.7121,84.85,-0.2469,0.0543,0.3011,1355.072,0.178652,-387.045979,-387.035475,-387.03453,-387.081192,39.486,-2010.5062055321,-2022.5794786921,-2034.433751211,-1869.9768200001
gdb_59582,CC(O)C1NC2COC12,3.0779,1.22633,1.05176,3.5497,74.82,-0.2287,0.0628,0.2915,1211.2768,0.170712,-440.228852,-440.220056,-440.219112,-440.262448,33.443,-1839.9806347821,-1852.235885552,-1863.497789575,-1704.557917492
gdb_36507,C1CN(CC=C1)CC#N,3.43764,1.07332,0.97395,3.2914,81.28,-0.2347,0.0167,0.2514,1261.8272,0.161267,-382.084254,-382.075916,-382.074972,-382.117508,31.371,-1873.991622582,-1885.646347239,-1896.315255257,-1745.243718525
gdb_115199,OCC1COC(=N)C=C1,4.47194,0.96936,0.82557,4.5217,78.21,-0.2455,-0.0293,0.2162,1355.6912,0.148837,-439.098469,-439.089999,-439.089054,-439.131838,31.6,-1758.5067487491,-1769.189461965,-1779.264746469,-1636.3125486881
gdb_65274,OC1(CC1)C1CCOC1,3.39415,1.10551,1.05174,2.6466,77.74,-0.2344,0.059,0.2933,1245.9543,0.18274,-424.209518,-424.200402,-424.199458,-424.244292,34.07,-1976.4525471201,-1989.3961752631,-2001.251075291,-1835.3916614651
gdb_27734,Cc1cc(oc1C=O)C,2.2291,1.47225,0.8965,4.56,82.91,-0.2308,-0.0483,0.1825,1276.2384,0.134467,-421.887563,-421.878545,-421.877601,-421.921676,31.961,-1775.1081268531,-1784.5590399021,-1794.0419559101,-1660.3743812931
gdb_39359,C1C2OCC=C3COC123,2.90891,1.83586,1.31062,1.674,74.15,-0.2126,0.0024,0.2149,964.7968,0.136794,-421.768882,-421.761883,-421.760939,-421.799967,28.338,-1700.6347312241,-1711.352584944,-1720.835500952,-1584.000888412
gdb_83746,OC1C2CCC3(CC3)C12,2.66718,1.48823,1.3193,1.1874,81.72,-0.2337,0.0736,0.3074,1084.6501,0.184073,-387.07179,-387.063612,-387.062668,-387.104252,32.908,-2026.7028403311,-2040.2356994251,-2052.090599453,-1884.44717754
gdb_105206,C[NH2+]C1(CC1C)C([O-])=O,1.95144,1.50544,1.07105,5.3469,75.54,-0.2405,0.0232,0.2637,1222.1984,0.17024,-440.308127,-440.298464,-440.29752,-440.342783,35.622,-1889.7264107571,-1901.4376112241,-1912.6995152471,-1754.9688530071
gdb_17466,CC12CC3OC3C1N2,4.3041,1.97986,1.67717,2.504,66.32,-0.2357,0.0665,0.3022,812.6329,0.143715,-363.832216,-363.825601,-363.824657,-363.862535,26.645,-1631.9544986831,-1642.9126883501,-1652.396231867,-1517.229538249
gdb_78325,CN1C2C1C1(C)CCC21,2.82185,1.45387,1.24325,1.218,86.76,-0.2107,0.0856,0.2964,1143.6253,0.193925,-367.146773,-367.13828,-367.137336,-367.179096,34.279,-2061.484409183,-2075.7081556861,-2088.156051719,-1912.403958508
gdb_111574,OCC1C2OC3C2OC13,3.52565,1.40571,1.24548,1.2937,65.93,-0.2483,0.0515,0.2997,1016.0242,0.137027,-458.892003,-458.884908,-458.883963,-458.923991,27.936,-1641.2184140501,-1651.875399397,-1661.357687896,-1524.895188193
gdb_114914,COC1CC=C(C)C1=O,2.95322,1.27969,0.93543,2.5665,79.69,-0.2212,-0.0455,0.1758,1274.7884,0.157945,-423.057946,-423.048528,-423.047584,-423.092864,33.575,-1881.6823728861,-1892.659387823,-1903.328295841,-1754.0828102991
gdb_33407,C#CC(C1CO1)C1CO1,2.41517,1.31526,0.93817,2.0804,73.8,-0.2618,0.0404,0.3022,1241.4804,0.133428,-421.735273,-421.726371,-421.725427,-421.769642,32.174,-1679.5447812431,-1689.068485336,-1698.5514013441,-1564.971677987
gdb_66551,CC12C3C1C1C3C=CC21,3.00649,1.9459,1.6343,0.375,81.96,-0.2294,0.0166,0.246,907.5914,0.161481,-348.712016,-348.705358,-348.704414,-348.74252,28.526,-1937.959890042,-1950.6700848371,-1961.338992855,-1808.1025500731
gdb_45049,O=C1CC2NC2C11CC1,2.53187,1.81333,1.26079,3.8151,76.29,-0.2397,-0.0132,0.2265,1018.7264,0.14892,-401.944951,-401.937437,-401.936493,-401.976998,29.805,-1798.84867485,-1810.131914179,-1820.207826192,-1676.080931563
gdb_45856,C1CC12C(=O)CN=CN2,2.67642,1.75028,1.17379,3.8472,74.83,-0.2214,-0.0234,0.198,1033.4261,0.137106,-418.021347,-418.013464,-418.01252,-418.054335,30.014,-1698.18368107,-1708.346189325,-1717.829105333,-1582.383797719
gdb_27358,Cc1cc(=O)nc([nH]1)O,2.01299,1.83547,0.96585,6.614,71.08,-0.2289,-0.0181,0.2109,1149.1924,0.113958,-454.029463,-454.021544,-454.0206,-454.061973,29.73,-1566.9433112651,-1575.305496199,-1583.6024201971,-1463.9584167121
gdb_106877,CCC12CCC1(O2)C=O,2.89338,1.17469,0.98116,3.0317,78.39,-0.2551,-0.0376,0.2175,1269.7881,0.156943,-423.010999,-423.001869,-423.000925,-423.045198,33.451,-1852.2227078631,-1863.3804453921,-1874.04935341,-1724.1719663051
gdb_10857,CC1OCC(O)C=C1,3.64411,1.65269,1.42773,1.9411,69.75,-0.2425,0.0076,0.2501,943.6622,0.154329,-384.945728,-384.937972,-384.937028,-384.977622,29.771,-1715.112618872,-1726.243373514,-1736.319913036,-1594.742587474
gdb_89168,CC1CC2(C)C1N2C=O,2.72787,1.21769,0.97424,3.8617,82.41,-0.2346,0.0072,0.2417,1283.7517,0.169381,-403.136173,-403.126994,-403.126049,-403.169955,34.286,-1918.4995809341,-1930.5151232661,-1941.77639978,-1783.4496039901
gdb_60592,CC(C1COC1)N1CC1,2.9774,1.09781,0.85686,1.9056,82.22,-0.2374,0.0779,0.3153,1386.3244,0.19376,-404.291866,-404.282514,-404.28157,-404.326536,34.504,-2015.8557197571,-2029.53980852,-2041.987704553,-1867.992009033
gdb_116522,CCN=C(C#N)N1CC1,2.22662,1.22538,0.8723,3.0615,83.49,-0.257,-0.0504,0.2065,1367.4218,0.146611,-398.112655,-398.103135,-398.102191,-398.148065,33.367,-1743.209334347,-1753.233163113,-1763.309075126,-1622.191713661
gdb_60705,CC(C=O)C#CC1CO1,3.75052,0.65792,0.59914,1.0451,80.82,-0.2492,-0.0347,0.2145,1823.4673,0.132619,-421.779104,-421.769213,-421.768269,-421.81677,33.4,-1707.0491282221,-1715.952225914,-1725.435141922,-1594.544922139
gdb_130085,c1n[nH]c2n1nc(n2)N,5.63666,1.36774,1.10164,1.1328,66.53,-0.2176,0.003,0.2206,998.0355,0.094039,-445.122864,-445.116338,-445.115394,-445.15352,25.462,-1304.14567961,-1311.603624075,-1318.714556063,-1212.647964811
gdb_103507,CC1(CO)C=CC2OC12,3.068,1.32773,1.19717,2.7635,75.39,-0.2439,0.0027,0.2466,1102.9248,0.158474,-423.005003,-422.996379,-422.995435,-423.037897,33.141,-1848.4601638991,-1859.935420982,-1870.604329,-1719.590523096
gdb_15860,CC1OC(=N)C1C=O,2.91184,1.98508,1.3126,1.8529,63.13,-0.2626,-0.0384,0.2242,913.0872,0.117379,-399.808503,-399.800647,-399.799702,-399.841165,27.859,-1480.741144917,-1489.142862918,-1497.439786916,-1380.60137617
gdb_112898,CC1CC(C)C(CO)O1,1.79981,1.55442,0.9628,2.9256,81.52,-0.242,0.0762,0.3183,1325.3788,0.205841,-425.442374,-425.432628,-425.431684,-425.476918,37.02,-2122.2291629101,-2136.5545658711,-2149.5954579091,-1967.6529884131
gdb_113394,OCC1CC1(CO)CO,2.92555,0.91504,0.79216,2.8438,75.91,-0.2471,0.0564,0.3035,1487.6317,0.180981,-461.3279,-461.317478,-461.316534,-461.363463,37.934,-1914.0624647951,-1926.1859386751,-1938.040838703,-1773.2406600691
gdb_25483,c1ncnc(n1)NC=N,5.70115,1.00012,0.85086,0.9494,76.71,-0.2553,-0.0521,0.2032,1263.6504,0.105071,-429.114851,-429.107687,-429.106743,-429.146969,25.955,-1447.721621337,-1455.668395313,-1463.372323306,-1350.763950729
gdb_25934,c1cn(c(n1)N)C(=O)N,2.88503,1.64407,1.05734,3.1571,69.41,-0.1983,-0.0095,0.1888,1056.1846,0.115257,-450.205172,-450.19732,-450.196376,-450.237442,30.361,-1516.327180307,-1524.730780835,-1533.027704833,-1412.831493428
gdb_45575,N=C1NC2COCOC12,2.5841,1.81843,1.48536,3.4025,69.19,-0.2361,0.0251,0.2612,935.9832,0.138452,-455.124658,-455.1173,-455.116356,-455.156498,28.479,-1626.336410606,-1636.827733577,-1646.310649585,-1509.560123251
gdb_12620,OC1C=CC(=O)C1=O,3.52593,2.07145,1.35226,3.4185,57.52,-0.2429,-0.1017,0.1411,827.5422,0.083137,-418.501641,-418.494684,-418.49374,-418.53311,25.023,-1300.7960365681,-1307.096226928,-1313.61479042,-1220.016175489
gdb_118129,CCOC(C)C1OC1C,2.56161,1.01382,0.84766,1.8387,82.79,-0.2506,0.0793,0.3299,1493.3344,0.202532,-425.403762,-425.392824,-425.39188,-425.440598,38.952,-2097.999785402,-2111.5771976351,-2124.618089673,-1944.8618615331
gdb_79697,OC1C2C3CN3C1C2=O,2.76655,1.80866,1.41509,3.0859,68.36,-0.227,-0.0174,0.2097,923.245,0.125263,-437.822782,-437.815747,-437.814803,-437.853922,28.272,-1585.8532949801,-1595.659378123,-1604.549298126,-1475.6313391301
gdb_90240,CC1CC23COC2C1C3,3.4853,1.3928,1.32124,1.7614,82.56,-0.2417,0.0567,0.2984,1072.6492,0.184239,-386.985988,-386.978559,-386.977615,-387.017333,31.155,-1972.8613131131,-1986.8641764481,-1998.719076476,-1829.9047227691
gdb_92452,CC1OC2CCC1C2O,2.26552,1.77072,1.45497,1.4847,76.39,-0.2413,0.0766,0.3179,1028.4138,0.185027,-424.242424,-424.234544,-424.2336,-424.274267,32.308,-1997.1013582741,-2010.8205875411,-2022.675487569,-1854.2012437401
gdb_94980,OC1CCC2C3CC12O3,2.60082,1.774,1.32227,2.904,74.74,-0.2326,0.0652,0.2978,1004.8385,0.160075,-422.933858,-422.926287,-422.925343,-422.966041,30.474,-1803.8160360941,-1815.952060154,-1826.620968172,-1674.5002363921
gdb_68135,CC12CC(C1)(CO2)C#N,3.99799,1.20498,1.09392,3.4243,77.16,-0.2596,0.022,0.2816,1134.1273,0.148404,-401.953041,-401.945189,-401.944244,-401.985048,30.96,-1803.9252226601,-1814.9963639471,-1825.071648451,-1681.1323790131
gdb_18877,OC1C2C3COC1C23,3.23855,2.60185,2.13569,2.2431,62.25,-0.2495,0.0851,0.3346,708.008,0.13305,-383.707911,-383.701923,-383.700979,-383.737717,24.568,-1566.2229309331,-1576.6860159991,-1585.576563511,-1457.913622515
gdb_39538,C1C=CC23OC=NC2C13,4.17466,1.58109,1.31335,1.6841,73.32,-0.2269,0.0025,0.2294,945.5381,0.127057,-400.751134,-400.744873,-400.743929,-400.781481,25.865,-1677.569382911,-1687.861785529,-1696.751705532,-1567.105836096
gdb_5187,N=COC1=CNC=C1,7.4518,1.19652,1.05809,4.9613,66.83,-0.213,0.0228,0.2359,1055.7819,0.108644,-378.744367,-378.737269,-378.736325,-378.776342,25.96,-1428.566909112,-1436.555726191,-1444.260281693,-1334.629439321
gdb_78808,CC1C2C3C2C1(O)C3C,2.3353,1.6697,1.41778,1.3258,81.5,-0.2441,0.0716,0.3157,1062.1299,0.181894,-387.047567,-387.038954,-387.03801,-387.079953,34.617,-2011.5026898241,-2024.7625825031,-2036.617482531,-1869.1993363491
gdb_67932,CC12OC(=N)C1C2C=O,2.21719,1.50634,1.05912,3.5095,72.82,-0.2519,-0.0355,0.2163,1142.8918,0.122347,-437.869442,-437.861055,-437.86011,-437.90271,30.839,-1615.13286492,-1624.0905558951,-1632.979848389,-1506.246248222
gdb_43614,N=C1CC(O1)C#CC#C,6.29873,0.65138,0.64222,2.3676,88.04,-0.2586,-0.0412,0.2174,1686.5053,0.099439,-399.488439,-399.480088,-399.479143,-399.522187,30.454,-1513.0685260701,-1520.2723293901,-1527.975629874,-1418.110099136
gdb_24587,C1CC(O1)C1=CC=CO1,4.69718,1.08144,1.01049,1.7127,76.08,-0.2223,0.0037,0.226,1203.5659,0.137575,-421.832368,-421.824847,-421.823902,-421.865413,27.863,-1740.472767598,-1750.86306162,-1760.345350119,-1625.068842426
gdb_53317,CC#CC1OC2(C)CC12,5.11165,0.80946,0.77435,1.5324,85.91,-0.227,0.0318,0.2588,1559.4354,0.156744,-385.829522,-385.819939,-385.818995,-385.86529,34.447,-1875.020109833,-1885.894213294,-1896.563121312,-1748.2099535681
gdb_41202,C1OC23CN(CCC2)C13,2.83179,1.74088,1.54215,1.4909,78.84,-0.2103,0.042,0.2523,958.6771,0.173224,-403.004176,-402.997159,-402.996214,-403.03507,29.808,-1835.670275461,-1849.0424922511,-1860.303768765,-1698.8080525251
gdb_46483,O=C1OCC2(CO2)C1=O,3.1194,1.52781,1.10897,4.8789,59.54,-0.2606,-0.1014,0.1592,1013.5264,0.088461,-493.712284,-493.704866,-493.703922,-493.744918,26.645,-1392.4525111441,-1399.3519725991,-1406.462904587,-1303.0205559731
gdb_65826,CC1(CCC(=O)N1)C#C,2.55636,1.27695,1.18491,3.6045,78.05,-0.2419,0.0229,0.2649,1149.2625,0.146985,-401.968731,-401.959895,-401.958951,-402.00208,33.845,-1813.7708388701,-1824.2245113011,-1834.300423314,-1691.820112301
gdb_96292,CC1COCOC(=O)N1,2.39167,1.64859,1.19594,4.2818,68.03,-0.2535,0.0344,0.2879,1064.7826,0.149576,-476.263507,-476.255348,-476.254404,-476.296325,30.839,-1725.3937263281,-1736.2709673341,-1746.3468793471,-1602.5977451361
gdb_130344,NC1CNC2=C1ON=N2,3.09394,1.61901,1.11424,3.7116,68.16,-0.2163,-0.0407,0.1756,1024.411,0.115151,-450.074404,-450.067097,-450.066153,-450.106336,27.781,-1434.269083395,-1443.014676328,-1451.311600326,-1330.561298474
gdb_114835,COC1CC2CC1CO2,3.1799,1.30492,1.24146,2.1529,77.71,-0.2353,0.0809,0.3162,1128.3327,0.184824,-424.227407,-424.219491,-424.218547,-424.259852,31.202,-1987.6780556211,-2001.374694564,-2013.229594592,-1845.1557015051
gdb_29337,Cc1c(c(c[nH]1)O)C#N,2.01061,1.87869,0.97713,5.3014,75.95,-0.211,-0.0065,0.2044,1135.8645,0.113233,-416.869735,-416.861058,-416.860114,-416.903347,31.387,-1603.388406476,-1611.2755670971,-1619.5724910951,-1501.351050513
gdb_107263,CCC12CC1C1CC2C1,3.06469,1.37222,1.23356,0.1827,88.64,-0.2412,0.0916,0.3328,1156.7607,0.208261,-351.124005,-351.116083,-351.115138,-351.156161,32.951,-2195.8014556151,-2211.2726900101,-2224.312954539,-2040.2388369701
gdb_8057,CC12CC(O1)C2C=O,3.53861,1.69683,1.43003,2.9536,66.09,-0.2342,-0.0289,0.2052,907.6161,0.128622,-383.684576,-383.677094,-383.67615,-383.716406,27.933,-1551.5800084181,-1561.1055950381,-1569.99614255,-1444.540778216
gdb_24000,C#Cc1ccc2n1CC2,3.33679,1.42521,1.01149,2.3491,89.13,-0.1938,0.0065,0.2004,1131.8193,0.125414,-363.587992,-363.580306,-363.579362,-363.620435,29.285,-1711.872162396,-1721.2709921981,-1730.160912201,-1602.9798981171
gdb_14083,CN1CC11COC1=N,3.76815,1.69071,1.41791,3.4547,67.67,-0.2456,0.0148,0.2603,915.4962,0.130289,-379.879379,-379.871879,-379.870934,-379.911091,27.827,-1512.945534306,-1522.459198255,-1531.349118258,-1405.472067876
gdb_12157,CN1C(CC1=O)C#C,3.62613,1.59665,1.25117,3.3284,69.19,-0.2493,0.023,0.2723,963.6559,0.117416,-362.649983,-362.641772,-362.640828,-362.682939,29.062,-1517.944271,-1526.123850815,-1534.421402322,-1418.245013571
gdb_114123,CCC1CC2(CO)CN12,4.62838,0.85713,0.80853,2.3123,82.37,-0.2307,0.0571,0.2878,1508.3497,0.193591,-404.301799,-404.292072,-404.291128,-404.336739,36.158,-2022.0887666541,-2035.5375395421,-2047.985435575,-1874.3944833601
gdb_10570,CC1CC1(C#N)C#N,2.64571,1.90412,1.33498,5.0115,67.59,-0.302,-0.0133,0.2887,929.007,0.106717,-341.600674,-341.592758,-341.591814,-341.63289,28.285,-1475.0741111381,-1482.5502533641,-1490.254808866,-1381.543894688
gdb_10743,CC(N)(C#N)C1CO1,2.55869,1.93917,1.57529,3.3436,64.49,-0.2758,0.0256,0.3014,893.0991,0.129444,-379.903489,-379.894993,-379.894048,-379.936208,30.849,-1528.074776296,-1536.963441281,-1545.853361284,-1421.233211429
gdb_53847,CC(=O)C(=N)NCC#N,3.4675,0.8853,0.80884,3.1694,71.75,-0.2632,-0.0649,0.1983,1424.7961,0.122709,-434.100536,-434.090818,-434.089874,-434.136724,33.335,-1599.271319927,-1607.393168914,-1616.283088917,-1491.856839343
gdb_18815,O=C1CC2C3CC1C23,4.09099,2.1854,1.80485,3.0525,66.94,-0.2335,-0.0091,0.2244,756.5293,0.132868,-346.603318,-346.597392,-346.596448,-346.633206,24.248,-1637.265734859,-1647.768352992,-1656.658900504,-1529.263905851
gdb_74039,CC1=C2CCN=C2OC1,2.95933,1.56727,1.05132,4.2897,82.98,-0.2219,-0.0165,0.2054,1133.6877,0.149621,-401.984687,-401.976847,-401.975903,-402.017157,29.505,-1823.783372474,-1834.8620438691,-1844.937955882,-1701.2810654941
gdb_110935,CCC1CC2C(OC)C12,2.25507,1.31401,0.99482,1.0706,85.94,-0.2369,0.0799,0.3167,1326.7561,0.205175,-388.252268,-388.242614,-388.24167,-388.286838,36.122,-2139.6117897191,-2153.9955510171,-2167.036443055,-1985.3079541281
gdb_86362,CC1CC(C)C1OC=O,2.08423,1.29589,0.89487,3.8742,80.74,-0.2769,0.0101,0.2871,1358.9597,0.180577,-424.248998,-424.239082,-424.238137,-424.284819,35.607,-2001.22660244,-2013.6682233831,-2025.522495902,-1860.8227187081
gdb_10979,CC1C2CC1(C)C=C2,2.77897,2.39621,1.7148,0.2795,79.1,-0.2201,0.02,0.2401,869.4792,0.17756,-311.843824,-311.836293,-311.835349,-311.874836,30.669,-1924.176027348,-1937.2263320211,-1948.488863553,-1790.3936185841
gdb_31649,CNc1cc(n(c1)C)O,3.57945,1.05421,0.83095,0.7473,81.25,-0.1557,0.0669,0.2226,1393.0653,0.158679,-419.223916,-419.213827,-419.212883,-419.259496,35.906,-1824.954931777,-1835.510260666,-1846.179168684,-1697.410589982
gdb_95855,CC1COCC(C1)C#N,2.38904,1.33793,1.08277,4.4925,78.81,-0.264,0.0362,0.3002,1206.9748,0.172549,-403.179448,-403.170839,-403.169894,-403.212614,32.745,-1945.655032909,-1958.028255371,-1969.289531885,-1810.218510421
gdb_43170,O=C1C2CCC1COC2,2.19403,1.80584,1.72657,1.9484,73.94,-0.2342,-0.0132,0.221,947.4017,0.162713,-423.060467,-423.053279,-423.052335,-423.09196,28.776,-1883.2643230751,-1895.640683082,-1906.3095911,-1753.5155421631
gdb_57946,CC(=O)CC(=O)N(C)C,2.5321,1.16583,0.91163,1.492,78.35,-0.2423,-0.0252,0.2171,1348.6082,0.168164,-440.336973,-440.326225,-440.325281,-440.373603,37.039,-1907.827535371,-1918.857888573,-1930.119792596,-1774.308680387
gdb_33018,COCc1cncnc1,5.05452,0.92154,0.78868,3.5786,77.25,-0.2466,-0.0364,0.2102,1415.8532,0.137482,-418.043686,-418.035383,-418.034439,-418.078382,29.116,-1712.201604621,-1722.1005590961,-1731.583475104,-1597.473506642
gdb_52759,CC#CC(OC=N)C=O,2.19926,0.8917,0.65921,2.6414,79.6,-0.2529,-0.0475,0.2054,1668.6837,0.119756,-437.853182,-437.842568,-437.841624,-437.892609,34.057,-1604.9295685801,-1612.4897970121,-1621.3797170151,-1499.907779813
gdb_39182,C1C2OCC3N4CC23C14,2.81994,1.69703,1.14146,1.3453,80.23,-0.2253,-0.0094,0.2159,1062.2184,0.149023,-401.913443,-401.905879,-401.904935,-401.946097,29.018,-1779.077121278,-1790.328985157,-1800.40489717,-1656.690275954
gdb_13067,CC#CC1NCC1=O,4.29906,1.1272,0.94877,2.2525,72.13,-0.2351,-0.0274,0.2077,1221.6241,0.117024,-362.624751,-362.616244,-362.6153,-362.65977,28.987,-1502.110963912,-1510.104801063,-1518.40235257,-1403.70625755
gdb_130482,c1cc-2cconc2c1,3.92982,1.6815,1.17762,2.367,82.02,-0.2035,-0.0724,0.1311,958.9917,0.103575,-399.548562,-399.542483,-399.541539,-399.578812,24.886,-1550.7962496771,-1559.4257534451,-1567.129681438,-1453.6427962611
gdb_70663,CC12CC1OCC2C=O,2.26065,1.63929,1.23303,2.7315,74.82,-0.2347,-0.0286,0.2061,1080.3523,0.158681,-423.024392,-423.015836,-423.014892,-423.057836,32.036,-1860.6269359,-1872.144863595,-1882.813771613,-1732.102425047
gdb_116355,CCC1COCC=C1C,2.17728,1.37922,0.89633,1.4321,88.57,-0.2322,0.0273,0.2595,1372.9002,0.206145,-388.305996,-388.296491,-388.295547,-388.340219,36.18,-2173.326593271,-2187.8038534101,-2200.844745448,-2018.805012057
gdb_59874,CC(O)CC(=O)C(C)O,3.16776,0.80658,0.72034,2.758,75.7,-0.2604,-0.0296,0.2307,1632.8311,0.178592,-461.385177,-461.374269,-461.373324,-461.422054,39.263,-1950.0042977881,-1961.822802294,-1973.677074813,-1810.0070398881
gdb_84498,CC1C=CC2(CN2)C1O,3.04848,1.37485,1.11685,2.0601,82.13,-0.2214,0.0157,0.2371,1155.0154,0.171232,-403.126476,-403.117822,-403.116878,-403.159452,33.869,-1912.4146261611,-1924.7596107181,-1936.021514741,-1776.8588769631
gdb_41077,C1OC2C3C4C5C4C12C35,4.08994,1.83502,1.64747,1.9215,74.23,-0.2456,0.0706,0.3162,841.3955,0.138121,-384.557985,-384.552269,-384.551325,-384.587657,25.141,-1704.970818414,-1716.4943936901,-1725.977309698,-1587.706329057
gdb_96233,CC1CCCC=CC1C,2.13213,1.47328,1.06731,0.2039,93.85,-0.2341,0.0247,0.2589,1285.5262,0.230861,-352.37638,-352.366899,-352.365954,-352.410159,37.433,-2353.826419576,-2370.0964729281,-2384.322729467,-2185.9112862661
gdb_81951,CN1C2CC2C(O)C1=O,2.28576,1.90937,1.18791,3.4078,72.23,-0.2368,0.0153,0.2521,1048.8801,0.148582,-439.110519,-439.102204,-439.10126,-439.143406,31.398,-1766.0682321991,-1776.84820931,-1786.924121323,-1643.5715728001
gdb_79265,OC1C2C3CC1(O)CN23,2.47751,2.03277,1.57353,2.2174,68.99,-0.2314,0.0538,0.2852,902.1332,0.149826,-439.069093,-439.061881,-439.060937,-439.100122,29.884,-1740.0730443651,-1751.5451639031,-1761.6210759161,-1616.410473244
gdb_108349,OCC12CCC1C1CC21,2.46496,1.6385,1.28845,1.3566,81.38,-0.2272,0.0739,0.3011,1078.9267,0.183216,-387.029907,-387.021719,-387.020775,-387.062302,32.934,-2000.420880884,-2013.9474648881,-2025.802364916,-1858.12317499
gdb_121681,COCCC(=O)CC#N,7.65882,0.55377,0.52312,5.0172,74.5,-0.267,-0.0382,0.2288,2028.8009,0.144141,-439.103222,-439.092677,-439.091732,-439.141358,34.781,-1761.4892990261,-1770.8699310671,-1780.945215571,-1642.286434368
gdb_64492,CC1(C2CC2)C2CC1C2,2.91675,1.45758,1.15933,0.1858,89.27,-0.268,0.0917,0.3596,1162.2229,0.206932,-351.082492,-351.074141,-351.073196,-351.115153,34.073,-2169.751674498,-2184.9537075321,-2197.993972061,-2014.5059478981
gdb_34010,N#CC12CC1CCC=C2,2.94129,1.38341,1.1636,4.5754,82.19,-0.2526,-0.0053,0.2473,1105.2649,0.150025,-364.832528,-364.824826,-364.823881,-364.864682,30.131,-1864.978083306,-1876.143978452,-1886.219262956,-1742.533507154
gdb_16746,O=CC1CC2OC2C1,4.18703,1.55416,1.48939,3.636,63.89,-0.2442,-0.017,0.2272,886.5501,0.130878,-383.74363,-383.736599,-383.735655,-383.775444,26.061,-1588.6369249041,-1598.4455180831,-1607.336065595,-1481.5876545581
gdb_66404,NC12C(OC1=O)C2C#C,2.34308,1.56408,1.29205,3.1639,68.26,-0.251,-0.0121,0.2389,1015.5683,0.099474,-436.633401,-436.625305,-436.624361,-436.666005,30.425,-1467.357632965,-1474.720823571,-1482.424751564,-1371.425312063
gdb_16929,O=C1CC2CC1CO2,3.6325,2.12236,1.92157,2.3141,63.27,-0.2406,-0.017,0.2236,755.7975,0.132918,-383.768835,-383.762732,-383.761787,-383.798976,24.475,-1604.4532892491,-1614.84421078,-1623.734130783,-1496.354196346
gdb_40993,C1CC23C4CCC2C4N13,3.7775,1.53487,1.47117,1.4191,83.7,-0.2061,0.077,0.2831,985.8066,0.173488,-365.897167,-365.890584,-365.88964,-365.92764,28.565,-1905.1970176431,-1918.8422008481,-1930.104104871,-1768.3266370901
gdb_200,c1cnc([nH]1)O,9.27499,3.84435,2.71784,2.18,43.23,-0.2051,0.0505,0.2555,445.8144,0.075677,-301.389192,-301.38437,-301.383426,-301.417032,18.016,-1013.730121847,-1019.591683416,-1024.925509916,-948.823100923
gdb_81492,CC1(C#N)C2NC1C2O,2.27245,1.96643,1.20939,4.3461,73.63,-0.2587,0.0278,0.2866,1018.5158,0.135482,-417.94106,-417.932702,-417.931757,-417.973623,31.801,-1647.802865987,-1657.667307467,-1667.149595966,-1531.736291311
gdb_23759,c1c(c(ncn1)O)F,3.37727,2.39925,1.40273,1.0266,55.03,-0.2626,-0.0386,0.224,772.0163,0.073935,-438.739759,-438.733906,-438.732961,-438.769805,21.983,-1192.782284889,-1198.886064932,-1204.81100491,-1117.521992974
gdb_132068,NC1=C(F)N=CNC1=N,2.42048,1.86649,1.05489,3.1379,71.9,-0.1902,-0.0237,0.1665,1028.5394,0.103129,-474.196654,-474.189275,-474.188331,-474.228262,28.887,-1414.422228743,-1422.234088284,-1429.938016277,-1317.283835543
gdb_41542,C1CN2C1C1C3OC1C23,4.18943,1.56921,1.46274,2.0619,73.59,-0.2133,0.0693,0.2826,928.1416,0.150374,-401.853756,-401.847563,-401.846619,-401.884189,26.125,-1741.622991595,-1753.735170313,-1763.811082326,-1617.842448782
gdb_107521,COC12CC1CC2C#C,2.10382,1.61153,1.11789,0.488,81.64,-0.241,0.0459,0.2869,1155.9607,0.157331,-385.814253,-385.805181,-385.804236,-385.84812,34.135,-1865.4386749121,-1876.633435472,-1887.301715981,-1737.4356240381
gdb_91819,CC12OC1CC(O)C=C2,3.44693,1.2344,1.03691,2.9206,76.51,-0.2447,0.0002,0.2448,1189.1715,0.158667,-423.01872,-423.010172,-423.009228,-423.051635,33.139,-1857.067704852,-1868.590652619,-1879.259560637,-1728.211241738
gdb_129925,c1c(c(=O)c(n[nH]1)O)N,2.47958,1.84065,1.05761,5.5877,71.45,-0.1923,-0.0308,0.1615,1038.3187,0.10316,-470.03579,-470.028168,-470.027224,-470.067549,29.707,-1422.309389364,-1429.968764218,-1437.672692211,-1325.230609519
gdb_91744,OC1CC2OC1CC2O,3.16552,1.38735,1.2917,2.5199,69.25,-0.2474,0.0659,0.3134,1042.7755,0.161535,-460.1697,-460.162035,-460.161091,-460.201665,30.95,-1815.1331609091,-1827.209571614,-1837.8784796321,-1685.424540573
gdb_37520,C1C=C2C3C4OC3C1C24,3.77526,1.95713,1.7412,1.2087,76.74,-0.2094,-0.0452,0.1641,817.4197,0.138229,-384.57266,-384.566989,-384.566044,-384.602219,25.23,-1714.179512989,-1725.73132617,-1735.213614669,-1596.8441151151
gdb_63649,CC1(C)CC1CC1CO1,3.80864,0.766,0.72707,1.7083,87.35,-0.2551,0.0864,0.3415,1679.0265,0.20394,-388.263206,-388.253153,-388.252209,-388.298638,37.49,-2146.4754831611,-2160.6088683681,-2173.649760406,-1992.7125603281
gdb_43019,O=C1C2OC2CC2OC12,2.40386,2.03132,1.39283,3.7672,65.31,-0.2504,-0.0464,0.2041,919.7565,0.113229,-457.744711,-457.737886,-457.736942,-457.775946,26.552,-1549.1339783361,-1558.183285625,-1566.480209623,-1445.709199974
gdb_16542,CN1C2COC2C1=N,3.16305,2.25294,1.55151,4.3079,67.24,-0.2255,0.0204,0.246,838.7366,0.131012,-379.878023,-379.87063,-379.869686,-379.909992,26.776,-1512.094632102,-1521.675439514,-1530.565987026,-1404.782435485
gdb_109022,CNC1=NC2CC2(C)O1,4.04955,1.13451,0.99587,1.6202,77.76,-0.208,0.0602,0.2681,1257.2646,0.15941,-419.217745,-419.208873,-419.207929,-419.251154,33.223,-1821.082573738,-1832.40158108,-1843.070489098,-1692.175909904
gdb_128122,CNc1cnoc1CO,1.90824,1.70458,0.94156,2.9793,72.69,-0.2021,-0.0099,0.1922,1219.0707,0.136363,-455.119714,-455.110844,-455.109899,-455.153824,31.825,-1623.23400611,-1632.776535473,-1642.258823972,-1507.882164185
gdb_91070,CC1OC2C3CC3C2O1,3.46281,1.43146,1.38138,1.068,74.02,-0.2537,0.0843,0.338,1026.1139,0.160342,-423.001879,-422.994442,-422.993498,-423.033734,29.655,-1846.499825783,-1858.7199360491,-1869.388844067,-1716.9782031291
gdb_22474,C#CC(=NO)C#CCO,3.37978,0.71697,0.59369,1.4626,83.19,-0.2315,-0.0532,0.1783,1758.2628,0.096795,-436.560839,-436.550807,-436.549863,-436.597453,34.274,-1421.824324907,-1427.9726580891,-1435.6765860821,-1328.4083150951
gdb_16050,OC1C2NCC12C#N,3.74564,1.73125,1.43821,4.4787,63.28,-0.2552,0.0091,0.2643,860.0363,0.108567,-378.679479,-378.672606,-378.671662,-378.710481,26.059,-1387.84910512,-1395.979111724,-1403.683667226,-1293.301069072
gdb_120563,OCCC1CC(CO)O1,2.91688,0.79842,0.69994,2.0104,75.4,-0.2485,0.0691,0.3175,1655.4797,0.181473,-461.336122,-461.326091,-461.325147,-461.372485,35.88,-1919.2218437931,-1931.5906736921,-1943.44557372,-1778.9020462671
gdb_18702,CC1C=CCC2OC12,3.23856,2.21467,1.51753,1.7026,72.72,-0.2426,0.0251,0.2677,873.7587,0.155122,-347.80647,-347.799336,-347.798392,-347.837635,27.907,-1764.402823313,-1775.924516062,-1786.001055584,-1643.831361526
gdb_54779,CC(=O)C1C2CC1C=C2,3.57311,1.26416,1.13706,2.4524,79.77,-0.2251,-0.0197,0.2054,1136.3265,0.159289,-385.873094,-385.865036,-385.864092,-385.906258,31.113,-1902.361931981,-1914.192986667,-1924.861894685,-1773.91774228
gdb_7107,CCCC(=O)CC=O,4.81794,0.83891,0.7728,2.6221,70.45,-0.2488,-0.0379,0.2109,1490.832,0.150235,-384.975609,-384.966051,-384.965107,-385.011701,32.339,-1733.8632153011,-1743.863198725,-1753.939738247,-1616.1274666851
gdb_76121,CC1C(C#C)C2OC12C,3.13146,1.29451,1.09582,2.0937,81.71,-0.2447,0.0455,0.2901,1170.9154,0.15631,-385.829166,-385.819895,-385.818951,-385.862749,35.077,-1874.7967166291,-1885.8666028981,-1896.535510916,-1746.6154531991
gdb_45927,N=C1NC(=[NH2+])N[CH-]C1=O,3.22479,1.39851,0.98065,8.4459,79.98,-0.1742,-0.0304,0.1438,1126.3078,0.115171,-450.144451,-450.136465,-450.13552,-450.176945,30.381,-1478.224206318,-1486.54372064,-1494.840017129,-1374.869081455
gdb_114408,COC1CC2C1CC2=O,3.62675,1.06072,1.01574,3.4066,76.31,-0.2368,-0.0157,0.2212,1250.0889,0.158269,-423.00776,-422.99919,-422.998246,-423.041625,31.867,-1850.1902062121,-1861.6993487811,-1872.368256799,-1721.929876648
gdb_8855,CC(CO)C(=O)C#C,3.94984,1.22159,1.02957,1.4766,67.85,-0.2627,-0.0582,0.2045,1127.8875,0.126961,-383.71415,-383.704768,-383.703824,-383.748578,32.656,-1570.1379595841,-1578.471279104,-1587.361826616,-1464.728997764
gdb_35153,C#CC1(OC1C#N)C#N,2.62093,1.34172,1.01452,1.0194,67.83,-0.3098,-0.0629,0.2468,1101.2554,0.063056,-414.350003,-414.34173,-414.340785,-414.383232,28.968,-1277.9371387161,-1282.523601997,-1288.447914466,-1202.4013703501
gdb_85342,CN1CC(=CC(=O)C1)N,1.82927,1.77436,0.92782,5.6057,82.83,-0.2116,-0.0202,0.1914,1250.4631,0.160143,-419.235484,-419.22675,-419.225806,-419.268515,33.603,-1832.213955889,-1843.619559473,-1854.288467491,-1703.070093653
gdb_83640,CC1C2OCC2C1(C)C,2.16331,1.63261,1.33812,1.6719,84.63,-0.2381,0.0761,0.3142,1126.3912,0.20507,-388.265549,-388.256277,-388.255333,-388.299018,36.256,-2147.9457367481,-2162.569206484,-2175.610098522,-1992.951013748
gdb_37873,C1C2C3C4CC(CN24)N13,2.96241,2.2253,2.1801,0.2095,76.54,-0.1966,0.092,0.2886,792.111,0.165128,-382.010858,-382.005468,-382.004524,-382.040147,24.878,-1827.934972018,-1841.4395932071,-1852.108501225,-1696.6989947761
gdb_5925,CC(C)(C#N)OC=O,3.46677,1.32146,1.21294,4.9886,63.01,-0.2923,-0.0137,0.2786,1028.8352,0.115648,-399.831291,-399.822452,-399.821508,-399.864627,30.832,-1495.0408200091,-1502.825696663,-1511.12324817,-1395.323992328
gdb_65341,OC1(CC1C#N)C1CO1,3.94971,1.04305,0.96054,3.8234,70.46,-0.2792,0.017,0.2962,1218.4178,0.122565,-437.855575,-437.846828,-437.845884,-437.889317,31.731,-1606.431197617,-1615.1629853521,-1624.052905355,-1497.8420201851
gdb_96381,OC1CCOCC11CO1,2.30848,1.6679,1.26125,1.676,70.8,-0.2483,0.0522,0.3005,1057.8525,0.159609,-460.139219,-460.130939,-460.129995,-460.171839,31.973,-1796.0060590801,-1807.69655175,-1818.365459768,-1666.708457139
gdb_22899,CC1NCC(=NO)C1=O,2.82325,1.34218,1.01275,1.918,73.72,-0.2184,-0.0703,0.1482,1172.332,0.135798,-455.11103,-455.102309,-455.101364,-455.144735,32.174,-1617.784717954,-1627.420746158,-1636.903034657,-1502.1787348841
gdb_66541,OC12C3C1N1C3C21C=O,3.2457,1.56563,1.23765,4.5184,66.55,-0.225,-0.042,0.183,968.4461,0.09879,-436.55356,-436.546213,-436.545269,-436.585563,27.705,-1417.256686896,-1425.0898817431,-1432.793809736,-1320.947233085
gdb_68418,OC12CN(C1)CC21CN1,2.60282,1.855,1.43027,2.4683,74.44,-0.223,0.0551,0.2781,965.4804,0.161614,-419.138906,-419.131477,-419.130533,-419.17027,30.645,-1771.6103916871,-1783.834894516,-1794.503802534,-1641.420471948
gdb_61128,CC(CC#C)C#CC#N,5.71607,0.59669,0.55265,4.8437,90.89,-0.2782,-0.0419,0.2362,1881.5861,0.12197,-363.573084,-363.563325,-363.56238,-363.608406,34.406,-1702.5172582241,-1710.6152618691,-1719.504554363,-1595.4315923561
gdb_57473,CC(C)(O)C1COC1=N,2.54363,1.39889,1.12097,1.7551,75.7,-0.267,0.0208,0.2878,1164.2443,0.169455,-440.292627,-440.283196,-440.282252,-440.326484,35.863,-1880.0000212571,-1891.856803812,-1903.1187078351,-1744.741083816
gdb_110793,OCC1C2NC(=O)NC12,2.61847,1.45129,1.22336,3.6189,67.5,-0.232,0.0507,0.2827,1057.9523,0.13789,-455.163248,-455.155092,-455.154148,-455.196549,30.747,-1650.5519829161,-1660.5425537051,-1670.0254697131,-1534.6924862101
gdb_29740,Cn1c(cnc1O)C#C,3.47346,1.33327,0.96934,2.1678,78.7,-0.2001,-0.0017,0.1984,1141.7893,0.112429,-416.823166,-416.814456,-416.813512,-416.857371,31.392,-1574.165939855,-1582.032392679,-1590.329316677,-1472.500696729
gdb_57785,CC(O)C#CC1CC1C,3.42475,0.71497,0.62738,1.848,90.45,-0.2352,0.0374,0.2726,1842.5508,0.180164,-387.05504,-387.044377,-387.043433,-387.092402,38.238,-2016.1920645811,-2028.16556381,-2040.020463838,-1877.01119589
gdb_4574,Cc1cnc(nc1)O,5.86656,1.56351,1.24402,2.7449,66.45,-0.2458,-0.039,0.2068,927.4039,0.109188,-378.795409,-378.788453,-378.787509,-378.828105,25.155,-1460.59622349,-1468.674146847,-1476.378702349,-1367.111187688
gdb_16247,CC1OCCC11CN1,2.85049,2.16585,1.47915,1.0519,71.0,-0.2432,0.0741,0.3173,908.7699,0.166701,-365.043934,-365.036253,-365.035308,-365.076492,29.374,-1764.466829231,-1776.533199792,-1787.20210781,-1637.775899676
gdb_19754,CC1C2C3CC1OC23,3.63519,2.19485,2.13354,1.4676,68.93,-0.2275,0.093,0.3205,759.8585,0.156832,-347.80555,-347.799402,-347.798458,-347.835425,25.699,-1763.825515033,-1775.9659316561,-1786.042471178,-1642.444566636
gdb_73812,CC1=C(C)C2(C)NC2C1,2.38764,1.57982,1.09378,1.4435,89.31,-0.2134,0.0302,0.2436,1207.0279,0.193524,-367.218348,-367.208885,-367.207941,-367.25185,36.42,-2106.3983658581,-2120.0134286311,-2132.461324664,-1958.0577482941
gdb_16142,O=CC12CC1COC2,3.98149,1.7417,1.45678,2.9263,65.7,-0.2507,-0.0238,0.2269,871.79,0.131299,-383.743987,-383.737067,-383.736123,-383.775136,26.11,-1588.8609456171,-1598.739192295,-1607.629739807,-1481.394381786
gdb_48707,O=CC12CC3(CO3)C1N2,3.89848,1.14247,1.011,1.7919,71.17,-0.2578,-0.0364,0.2214,1158.7014,0.123371,-437.826305,-437.818563,-437.817619,-437.85885,29.139,-1588.0640091871,-1597.4264434671,-1606.31636347,-1478.723703482
gdb_93499,CC1CCC(=O)CC1O,2.64533,1.35592,1.0841,2.6461,78.18,-0.2437,-0.0223,0.2213,1189.5643,0.182496,-424.268601,-424.259267,-424.258323,-424.302796,35.124,-2013.5276613671,-2026.3344925481,-2038.1893925761,-1872.1034480011
gdb_16662,CC1C2OC2CC1O,2.90115,2.28278,1.75879,2.6044,66.32,-0.2562,0.0822,0.3384,826.5047,0.154908,-384.939528,-384.93232,-384.931375,-384.970536,28.599,-1711.2220630721,-1722.696692646,-1732.772604659,-1590.2960587
gdb_73140,OC12COC1CC1CC21,2.41073,1.81203,1.5715,2.3725,73.36,-0.2463,0.0682,0.3144,956.2764,0.160836,-423.002718,-422.995353,-422.994409,-423.034001,30.356,-1847.0263058341,-1859.291596748,-1869.960504766,-1717.145748032
gdb_95702,CC1CNCC(=O)CN1,2.71608,1.24883,0.95457,2.6457,79.54,-0.2128,-0.0161,0.1967,1279.8059,0.184075,-420.412854,-420.403803,-420.402858,-420.447019,34.659,-1943.172607305,-1956.156396024,-1968.010668543,-1801.369378503
gdb_115242,OCC1COC(=N)CN1,4.10068,0.98744,0.82982,1.6933,73.88,-0.2463,0.0122,0.2585,1356.2978,0.16158,-456.340898,-456.332367,-456.331423,-456.374433,32.085,-1761.6863368521,-1773.218697254,-1783.887605272,-1632.60271548
gdb_50149,O=CC1CC2(CN2)C=C1,4.55578,0.9489,0.86288,2.1463,80.11,-0.2389,-0.0312,0.2077,1332.9239,0.147942,-401.939228,-401.931073,-401.930129,-401.972829,30.624,-1795.2574408431,-1806.1384469031,-1816.214358916,-1673.464846542
gdb_7845,CC(=O)NC1CC1O,4.28485,1.19051,1.00402,3.954,67.2,-0.2305,0.0387,0.2692,1167.5671,0.140561,-401.011924,-401.002945,-401.002001,-401.046777,31.66,-1608.0470332921,-1617.521164174,-1627.004707691,-1495.9111749921
gdb_102284,CCN(CC([O-])=O)C=[NH2+],2.17808,1.25767,0.86984,6.1344,74.97,-0.2331,0.0049,0.2381,1347.3837,0.159056,-456.388905,-456.37935,-456.378406,-456.424245,34.124,-1791.8111614151,-1802.700952601,-1813.369860619,-1663.860193788
gdb_88723,OC1CC1C1NC1C#N,3.40466,1.00625,0.84226,4.8382,74.11,-0.2659,0.0192,0.2851,1333.9597,0.135806,-417.96711,-417.958416,-417.957471,-418.00132,32.006,-1664.149475437,-1673.8030738931,-1683.285362392,-1549.116408084
gdb_3902,c1cn[nH]c(=O)n1,5.97775,2.99214,1.99403,3.9663,51.0,-0.2629,-0.0908,0.1721,574.962,0.069624,-355.520098,-355.515019,-355.514075,-355.549098,18.41,-1043.422592709,-1049.122884465,-1054.456083456,-976.493737787
gdb_65871,CC1(COC(=N)N1)C=O,2.89152,1.24111,1.14642,3.6151,70.85,-0.2336,-0.0384,0.1952,1133.8291,0.134893,-455.17466,-455.165662,-455.164718,-455.209044,32.412,-1657.7131156241,-1667.1753238351,-1676.658239843,-1542.533211165
gdb_78380,CC1C2C3CC(O)C3N12,2.3431,1.78997,1.41265,2.8172,78.44,-0.2117,0.0545,0.2662,1016.4694,0.171371,-403.05537,-403.047141,-403.046197,-403.087772,32.599,-1867.794971207,-1880.4066470891,-1891.668551112,-1731.879031843
gdb_23646,Cc1cccc(c1)F,3.66283,1.76422,1.19956,1.4813,70.78,-0.238,-0.0067,0.2314,949.9891,0.119424,-370.705773,-370.698796,-370.697852,-370.737591,26.206,-1604.9973395521,-1613.9518929821,-1622.249444489,-1504.9793075511
gdb_25920,Cc1cccn1C(=O)C,2.59979,1.62956,1.01424,2.0236,81.43,-0.2124,-0.0264,0.186,1155.7632,0.147697,-402.023368,-402.014768,-402.013823,-402.056643,32.326,-1848.056048103,-1858.657812658,-1868.733097162,-1726.058885868
gdb_82720,OC1C2OC3C2C1C3=O,2.54845,1.94243,1.56648,3.5538,64.21,-0.2423,-0.0394,0.2029,875.8706,0.113228,-457.717335,-457.710603,-457.709659,-457.748552,26.565,-1531.9552919521,-1541.062957578,-1549.359881576,-1428.5192184281
gdb_100681,CCC(C)C(C)(O)CC,2.62725,0.94109,0.86216,1.2436,92.08,-0.2581,0.0674,0.3255,1579.3061,0.248777,-390.707602,-390.695498,-390.694554,-390.744377,45.191,-2424.6527328971,-2441.0533081211,-2456.466184179,-2244.9906311071
gdb_36933,C1CCC(C1)CN2CC2,4.34581,0.80229,0.74789,0.9972,90.02,-0.229,0.0848,0.3138,1631.6093,0.219373,-368.398632,-368.389433,-368.388488,-368.433871,34.588,-2219.1855785001,-2234.7434091371,-2248.376669671,-2058.5639822971
gdb_95380,OC1CCC2CCCC12,2.60107,1.54497,1.22841,1.3909,84.29,-0.262,0.0677,0.3297,1129.8607,0.209507,-388.323611,-388.315453,-388.314509,-388.356376,33.079,-2184.3801643061,-2199.7026790681,-2212.743571106,-2028.94367497
gdb_105966,CC12C3C4C1C4(CO)N23,3.86303,1.21627,1.18134,2.3775,75.23,-0.2164,0.0622,0.2786,1122.0531,0.146391,-401.827553,-401.81937,-401.818425,-401.860314,31.427,-1725.1803732681,-1736.0438090761,-1746.11909358,-1602.8606714071
gdb_81215,CC1C2OC11CC=CC21,3.00973,1.5969,1.44759,1.9766,80.3,-0.2319,0.0046,0.2365,996.579,0.159644,-385.799936,-385.792657,-385.791713,-385.831116,30.16,-1856.4546285591,-1868.774512756,-1879.443420774,-1726.765461002
gdb_28481,Cc1c(cnc(n1)N)O,3.09527,1.42337,0.98161,2.0639,76.48,-0.203,-0.0254,0.1776,1151.1733,0.125269,-434.138801,-434.130366,-434.129422,-434.171543,31.847,-1623.282951812,-1632.209894846,-1641.099814849,-1513.706075214
gdb_99982,CCC(C)(C)C(C)C#C,2.57542,1.07881,0.93438,0.6069,94.51,-0.2578,0.0543,0.3122,1427.9393,0.22522,-352.335539,-352.323965,-352.323021,-352.37146,43.743,-2328.198324507,-2343.1550015221,-2357.38188557,-2161.6273154751
gdb_53876,CC(=O)C(=O)NCC=O,4.17601,0.7464,0.66848,1.994,68.95,-0.2539,-0.0743,0.1797,1621.8758,0.120746,-475.078881,-475.068914,-475.067969,-475.11567,33.276,-1609.8818696081,-1617.8474688541,-1626.7367613481,-1502.9486884271
gdb_82329,OC1C2NC2CC11CN1,2.5843,1.73697,1.28419,2.5929,73.89,-0.2346,0.0673,0.3019,1019.9799,0.162018,-419.161348,-419.153724,-419.15278,-419.193404,30.759,-1785.692948665,-1797.795087239,-1808.463995257,-1655.937265154
gdb_81127,CC1C2CC1(CC#N)O2,2.66028,1.35261,1.08193,2.4332,75.61,-0.251,0.0252,0.2762,1149.08,0.146695,-401.899414,-401.890907,-401.889962,-401.93309,31.821,-1770.2737975171,-1780.9339204091,-1791.009204913,-1648.5282663911
gdb_36829,C(C#CC1CN1)C1CN1,5.66781,0.57849,0.55092,2.0868,87.19,-0.2326,0.0303,0.2629,2007.0527,0.159905,-381.981092,-381.971816,-381.970872,-382.017796,32.919,-1809.256539124,-1820.3226603391,-1830.991568357,-1682.673541117
gdb_1846,CC1=CCC(=O)N1,6.10021,2.12547,1.6076,3.6461,60.0,-0.2108,0.0052,0.216,747.8167,0.11381,-324.634527,-324.627867,-324.626923,-324.664897,24.669,-1412.093542844,-1420.357208865,-1428.062391876,-1319.8986655461
gdb_52055,O=CCCC1(CO1)C#N,2.93044,0.88949,0.73822,4.642,70.72,-0.2634,-0.0345,0.2289,1476.5776,0.121501,-437.878673,-437.869414,-437.86847,-437.914344,31.714,-1620.9254004991,-1629.335903626,-1638.225823629,-1513.5466879281
gdb_19242,OC1C2CC2C1C#C,3.09897,2.05395,1.59161,1.5252,69.46,-0.2549,0.0369,0.2919,843.5877,0.129796,-346.535874,-346.528308,-346.527364,-346.567489,29.039,-1594.944017863,-1604.417521236,-1613.308068748,-1488.0258968981
gdb_128547,COc1cnoc1C#C,2.36794,1.53876,0.93827,3.5201,76.92,-0.2246,-0.0418,0.1829,1176.1188,0.099505,-436.627537,-436.619326,-436.618381,-436.660821,29.554,-1463.6779201891,-1470.9689472601,-1478.672247744,-1368.172305407
gdb_114676,CCC1OC2OC1C=C2,3.35841,1.34213,1.27867,1.7469,74.12,-0.2428,-0.0015,0.2413,1082.4135,0.160464,-423.019189,-423.011605,-423.010661,-423.051292,30.12,-1857.362006573,-1869.489873016,-1880.1587810341,-1727.996006151
gdb_123578,C1C2CC3=NNN=C3C12,3.95656,1.60067,1.24982,1.0842,73.66,-0.2378,-0.0019,0.2359,966.9071,0.129057,-396.925831,-396.919537,-396.918593,-396.956323,25.676,-1626.318212845,-1636.589280157,-1645.47920016,-1515.5854646691
gdb_35135,N#CC1CC(N1)C1CO1,5.48871,0.87764,0.8468,2.7153,73.33,-0.2576,0.0109,0.2686,1345.1537,0.136847,-417.968455,-417.960229,-417.959285,-418.002164,29.91,-1664.993475042,-1674.9407477101,-1684.423663718,-1549.64602568
gdb_36727,C#CCCC1CCCO1,5.22604,0.70509,0.6572,2.161,85.43,-0.2444,0.0624,0.3068,1727.9431,0.182098,-387.070132,-387.060594,-387.059649,-387.105922,34.769,-2025.6624304091,-2038.3418772631,-2050.196149782,-1885.4951175701
gdb_94251,CC1OCC1(C=O)C#C,2.00967,1.50033,1.25456,2.6391,75.3,-0.2562,-0.0427,0.2135,1108.6753,0.132378,-421.779743,-421.770369,-421.769425,-421.814322,33.631,-1707.4501064731,-1716.6776263181,-1726.160542326,-1593.008780107
gdb_128657,Cc1cn(nc1OC)C,2.23817,1.49172,0.91041,1.7538,80.98,-0.2015,0.0354,0.2369,1301.6909,0.158724,-419.229513,-419.21959,-419.218646,-419.265918,34.048,-1828.46709965,-1839.126595033,-1849.795503051,-1701.44045278
gdb_88823,CC1CCC1C1CC1O,2.90774,1.06515,0.8729,1.2461,85.92,-0.2444,0.0713,0.3157,1413.7302,0.205539,-388.263115,-388.253581,-388.252636,-388.297772,36.546,-2146.4183798421,-2160.8774422201,-2173.917706749,-1992.1691375341
gdb_21374,c1[nH]c2c(n1)n[nH]n2,5.60572,2.3605,1.66105,3.5133,57.16,-0.2449,-0.0281,0.2168,681.0558,0.077373,-389.764117,-389.758908,-389.757964,-389.793225,20.126,-1131.823550593,-1138.330818923,-1144.25638641,-1055.475158072
gdb_36362,C#CCC1OC1C1CC1,5.01294,0.74606,0.6999,2.1654,83.12,-0.2578,0.0511,0.309,1630.1164,0.157076,-385.818855,-385.809566,-385.808621,-385.854016,34.176,-1868.32647133,-1879.3850624371,-1890.053342946,-1741.135417102
gdb_95785,CC1NCCC(O)C1=O,2.22745,1.63731,1.00887,3.4063,75.48,-0.2331,-0.0258,0.2073,1191.908,0.171707,-440.310966,-440.302171,-440.301227,-440.344192,33.861,-1891.5079088081,-1903.763787087,-1915.02569111,-1755.8530131881
gdb_2031,C1CC12CC(C2)O,6.95286,1.66776,1.5881,1.3878,64.49,-0.2562,0.0794,0.3356,822.7533,0.148418,-309.68941,-309.682493,-309.681548,-309.720043,26.842,-1594.794670721,-1605.56335267,-1615.046896187,-1483.016492551
gdb_3875,c1cnnc(n1)N,6.06225,2.95655,1.98846,2.408,55.4,-0.2271,-0.0603,0.1667,592.6353,0.081051,-335.635972,-335.630447,-335.629502,-335.665055,20.548,-1103.86363208,-1110.172607566,-1116.098175053,-1030.249296272
gdb_127930,CN=c1[nH]c(n[nH]1)C=O,6.8459,0.87226,0.77747,2.0563,76.68,-0.2093,-0.0765,0.1328,1396.7496,0.112195,-450.134438,-450.125588,-450.124644,-450.168403,30.641,-1471.940958701,-1479.718305247,-1488.015229245,-1369.508899577
gdb_121872,CCCCC(C)C(C)=O,3.59495,0.61451,0.58055,2.4976,90.37,-0.2369,-0.0071,0.2298,2071.9032,0.225497,-389.529057,-389.517106,-389.516162,-389.567833,41.756,-2312.9567584061,-2327.6762370191,-2341.903121067,-2147.9212638971
gdb_40722,C1CN1C1CC2CC1O2,4.0588,1.18013,1.0997,2.5464,79.1,-0.2325,0.0874,0.3199,1173.5318,0.172777,-403.088335,-403.08092,-403.079975,-403.120484,29.691,-1888.480805392,-1901.6032736001,-1912.864550114,-1752.406106251
gdb_114608,OCC1CC2OC12C=O,2.21388,1.51551,1.05238,4.0815,70.13,-0.2525,-0.0372,0.2153,1147.9583,0.133588,-458.920806,-458.911936,-458.910992,-458.954989,31.698,-1659.2925557771,-1668.8357126491,-1678.3186286571,-1544.346712175
gdb_89941,CN1CC2(NCC12)C#N,2.72073,1.40333,1.11188,3.0208,78.32,-0.227,0.0051,0.2321,1135.822,0.148266,-398.082152,-398.073815,-398.07287,-398.115069,31.378,-1724.06842732,-1734.8345992331,-1744.909883737,-1601.486426697
gdb_101809,CC(C)CCC(O)CO,4.00072,0.56865,0.55585,2.4126,85.97,-0.2549,0.0622,0.3171,2123.3083,0.226588,-426.633358,-426.6218,-426.620856,-426.670886,42.084,-2241.7307218521,-2256.6961839931,-2270.923068041,-2075.6560724391
gdb_46018,C#CC1=NCC(=O)CO1,5.09232,1.04597,0.88376,1.6054,72.47,-0.245,-0.0404,0.2046,1222.3358,0.09937,-436.668899,-436.66074,-436.659796,-436.702747,29.253,-1489.6329474471,-1496.956604986,-1504.660532979,-1394.481247741
gdb_123107,CCOCCOC(=O)N,3.91141,0.62001,0.56777,2.6626,73.9,-0.2566,0.0586,0.3152,1979.3914,0.168802,-477.46069,-477.44995,-477.449006,-477.498921,36.815,-1848.7852135611,-1859.8199593261,-1871.0818633491,-1716.0149768141
gdb_132327,FC1=CC(F)=NC(=N)O1,2.10218,1.78776,0.96613,3.7745,58.42,-0.253,-0.0638,0.1892,1048.2843,0.064539,-537.965962,-537.959124,-537.95818,-537.997771,25.292,-1197.642969603,-1203.128653281,-1209.053593259,-1120.878538615
gdb_34599,C#CC1=CCC2CC2C1,3.63944,1.17479,0.98793,0.9242,90.28,-0.2235,-0.0112,0.2123,1228.1262,0.160328,-348.732686,-348.724629,-348.723684,-348.765158,32.026,-1950.930501072,-1962.7628107761,-1973.431091285,-1822.308098815
gdb_16796,CC1=CC(=O)C2CC12,3.60026,1.93849,1.38161,4.1579,72.13,-0.2328,-0.0433,0.1895,896.6851,0.131216,-346.633943,-346.626942,-346.625998,-346.664978,26.937,-1656.483197984,-1666.311243942,-1675.201791454,-1549.2011217991
gdb_133270,CN=c1cnoc(n1)F,3.03348,1.34744,0.93839,0.8252,67.56,-0.2647,-0.0696,0.195,1143.2044,0.087969,-494.007325,-493.999658,-493.998714,-494.040273,27.106,-1307.887515777,-1314.630099982,-1321.74103197,-1218.32754877
gdb_117037,C(CO)C(=O)C(=O)C=O,4.76786,0.71968,0.63012,3.4653,63.16,-0.2469,-0.1286,0.1183,1650.9561,0.107808,-494.907546,-494.897408,-494.896464,-494.94524,32.968,-1514.6385535881,-1521.608296051,-1529.905220049,-1415.0108321851
gdb_6487,CC(=O)CC1(CC1)O,4.00593,1.33322,1.18481,3.2992,68.36,-0.2415,-0.0236,0.2179,1076.8845,0.151211,-384.950976,-384.942267,-384.941322,-384.984562,32.145,-1718.4057861041,-1728.938524669,-1739.014436682,-1599.097499934
gdb_10522,CCCC1(CC1)CO,2.64715,1.34246,1.03945,1.3423,78.56,-0.2601,0.0728,0.3328,1245.6265,0.19897,-350.193938,-350.184169,-350.183225,-350.228944,35.613,-2006.8572406971,-2020.2796582071,-2032.728181749,-1861.9541174351
gdb_61507,CC(CC(C)C=O)C=O,2.18204,0.92521,0.8533,1.9193,79.7,-0.2525,-0.0283,0.2242,1508.0435,0.178125,-424.25418,-424.243188,-424.242244,-424.29257,37.757,-2004.4783540781,-2016.2447753371,-2028.0996753651,-1865.6865409671
gdb_114800,OCC1OC2CC=CC12,3.18383,1.26199,1.14502,2.6257,75.96,-0.2425,0.0123,0.2547,1137.8069,0.160873,-423.015503,-423.007649,-423.006704,-423.048192,30.428,-1855.0490083991,-1867.007447412,-1877.675727921,-1726.050728251
gdb_31236,CCc1c(cco1)NC,2.32045,1.30374,0.89711,1.4953,84.11,-0.178,0.0288,0.2067,1355.2756,0.17092,-403.172848,-403.163234,-403.16229,-403.208737,34.665,-1941.513473509,-1953.256049426,-1964.517953449,-1807.785658028
gdb_105839,CCC12C(O)C1CC2=O,2.11327,1.53964,1.20474,2.8745,76.3,-0.2354,-0.0068,0.2286,1137.5866,0.157771,-423.020165,-423.011036,-423.010091,-423.054168,34.007,-1857.9744553571,-1869.132820395,-1879.801100904,-1729.800722035
gdb_132123,c1cc(=O)oc(c1N)F,3.07889,1.43088,0.9789,4.8387,66.68,-0.2132,-0.0586,0.1546,1087.9808,0.088892,-497.899164,-497.891619,-497.890674,-497.931241,28.255,-1400.890624667,-1407.710392479,-1414.820696958,-1311.144287487
gdb_5435,Cc1c(nc[nH]1)C#C,3.51044,1.95768,1.26674,4.3564,73.24,-0.2098,0.0088,0.2186,909.8694,0.107623,-341.601345,-341.593875,-341.592931,-341.632986,27.581,-1475.495169677,-1483.2511809171,-1490.955736419,-1381.604135552
gdb_43713,N=C1CC2(O1)C1CCC21,4.94952,1.07327,1.03088,2.9905,78.1,-0.2456,0.0286,0.2743,1199.3328,0.148327,-401.913228,-401.9057,-401.904756,-401.945317,29.696,-1778.942206843,-1790.2166610461,-1800.292573059,-1656.200818934
gdb_28249,c1c2c([nH]c1O)CCN2,4.68266,1.19413,0.9684,1.1927,76.32,-0.1553,0.0611,0.2164,1174.5814,0.139082,-418.026701,-418.018947,-418.018003,-418.058613,30.227,-1701.5433642561,-1711.7868211721,-1721.26973718,-1585.068281221
gdb_4692,C#Cc1[nH]c(cn1)N,6.50753,1.35605,1.12543,4.1292,73.71,-0.1961,-0.007,0.1891,987.9533,0.096723,-357.644745,-357.637452,-357.636508,-357.676019,27.297,-1354.124888933,-1361.102789013,-1368.21434851,-1266.380932972
gdb_123799,C1CC1Nc2n[nH]nn2,5.5671,0.97156,0.85952,2.1094,71.3,-0.2241,-0.0164,0.2077,1301.7379,0.126781,-430.211384,-430.203686,-430.202742,-430.244629,28.292,-1507.95432772,-1517.343117378,-1526.233037381,-1398.332897983
gdb_21830,c1c(n[nH]n1)NC=O,6.07072,1.49421,1.19907,3.3079,58.18,-0.2417,-0.0152,0.2266,902.5937,0.086941,-410.867802,-410.861332,-410.860388,-410.898897,23.057,-1208.815139839,-1215.419672064,-1221.938235556,-1127.080210062
gdb_98237,CNC(=O)C(C)C(N)=O,2.76673,0.98173,0.95591,3.2646,74.1,-0.2384,0.0114,0.2498,1366.1365,0.158461,-456.421479,-456.410983,-456.410039,-456.458091,36.685,-1812.251639581,-1822.550944798,-1833.219852816,-1685.098863402
gdb_24331,c1c2c(co1)CC=CC2,3.5471,1.5308,1.08336,0.8792,78.77,-0.2134,0.0198,0.2332,1068.8107,0.13918,-384.736086,-384.729214,-384.72827,-384.767624,27.399,-1816.7307988231,-1827.5289736951,-1837.011889703,-1700.6372412601
gdb_68150,CC12CC(CC1)(O2)C=O,3.71633,1.23416,1.09775,2.9503,75.92,-0.2537,-0.0356,0.2181,1150.5575,0.158215,-423.026402,-423.018002,-423.017057,-423.059409,32.191,-1861.8882289901,-1873.5040480891,-1884.1723285981,-1733.0894967041
gdb_42291,N=C1CCN1C(=O)C#N,2.62443,1.51473,0.97226,4.21,71.18,-0.2821,-0.08,0.2021,1124.4735,0.101134,-432.892658,-432.884456,-432.883512,-432.926168,28.769,-1469.168623939,-1476.464671082,-1484.168599075,-1373.444636025
gdb_33412,N#CC(C1CC1)N1CC1,2.0298,1.4966,0.91869,4.3234,80.28,-0.2563,0.0282,0.2845,1278.0074,0.15907,-382.031851,-382.022974,-382.02203,-382.066009,32.748,-1841.1082684551,-1852.424765761,-1863.093673779,-1712.9276325341
gdb_23479,ON=C1CN2CC(O)C12,2.70947,1.42242,1.09186,1.3743,71.67,-0.2333,-0.0153,0.218,1109.4513,0.135584,-455.042636,-455.034466,-455.033522,-455.075722,31.098,-1574.866867408,-1584.8486530711,-1594.331569079,-1458.872456267
gdb_124280,CC(=O)c1c(c[nH]n1)O,2.73043,1.58683,1.00981,3.4043,70.81,-0.224,-0.0474,0.1766,1104.636,0.113496,-453.994147,-453.986109,-453.985165,-454.027329,29.448,-1544.782203421,-1553.069714784,-1561.366638782,-1442.2189949161
gdb_38580,C1C2CC11C3NC3CN21,3.48916,1.70817,1.52354,1.1794,79.25,-0.2076,0.0721,0.2797,929.573,0.162577,-381.950987,-381.944692,-381.943748,-381.98117,27.749,-1790.365380679,-1803.302106223,-1813.971014241,-1659.6903964831
gdb_68144,OC12CC(C1)(NC2)C#N,3.88104,1.22606,1.09979,4.8731,73.06,-0.244,0.017,0.261,1098.6974,0.137612,-417.99207,-417.984408,-417.983464,-418.023852,30.518,-1679.8121000771,-1690.113287821,-1699.596203829,-1563.255440872
gdb_116020,CCC1NCC=CC1=O,2.48369,1.39695,0.93204,3.6291,82.69,-0.225,-0.0476,0.1774,1276.2331,0.171765,-403.176002,-403.167184,-403.16624,-403.209786,33.196,-1943.492636895,-1955.7347099761,-1966.996613999,-1808.443914969
gdb_4755,Cn1ccc(c1)C=O,6.79604,1.25444,1.06618,5.9095,72.68,-0.2272,-0.0243,0.2029,1060.4966,0.119621,-362.714456,-362.70691,-362.705966,-362.746985,26.722,-1558.401658757,-1566.998532057,-1575.296083564,-1458.434454985
gdb_43805,C1CC12C(=O)OC23CC3,2.42057,1.6889,1.18397,4.2304,73.33,-0.2678,0.0086,0.2764,1063.9003,0.135289,-421.821543,-421.813684,-421.81274,-421.853911,30.252,-1733.6799826731,-1743.8581786531,-1753.341094661,-1617.851233908
gdb_12406,OC1CCOCC1=O,3.10192,2.07472,1.33866,2.307,60.89,-0.2486,-0.0364,0.2122,889.2237,0.131121,-420.894324,-420.887111,-420.886166,-420.925755,27.346,-1546.522913387,-1556.216672419,-1565.106592422,-1438.977283422
gdb_129424,c1(nnon1)OC(=N)N,5.22505,1.0623,0.88491,2.8269,58.22,-0.2673,-0.0815,0.1858,1185.1137,0.077014,-502.064339,-502.05675,-502.055806,-502.097851,27.068,-1143.015801117,-1148.917523262,-1155.435459245,-1059.791792483
gdb_114873,OCC1CC2CCC2C1,2.60836,1.25262,1.18314,1.1751,83.95,-0.2612,0.0754,0.3366,1206.5064,0.208306,-388.288893,-388.280297,-388.279353,-388.32208,33.941,-2162.594306844,-2177.641972664,-2190.682864702,-2007.4226263061
gdb_119535,CCCC12CC1NC2=O,3.00877,1.06079,0.87696,3.4045,80.04,-0.2414,0.0111,0.2525,1388.6167,0.170698,-403.151867,-403.142794,-403.14185,-403.186285,33.732,-1928.34770718,-1940.4297654661,-1951.691669489,-1793.6968259601
gdb_24382,c1coc2c1CN=CN2,3.78636,1.63116,1.15084,1.8854,72.65,-0.1883,0.006,0.1944,987.8212,0.116339,-416.841733,-416.835055,-416.83411,-416.87285,26.246,-1585.816899458,-1594.95845057,-1603.254747059,-1482.21390854
gdb_40447,C1OC1C12CC1OCC2,3.99299,1.17891,1.06285,2.562,74.64,-0.2287,0.0884,0.3171,1166.0822,0.160176,-422.98828,-422.980508,-422.979564,-423.020775,30.173,-1837.966330892,-1849.9762256431,-1860.645133661,-1708.846313998
gdb_25940,CC(=O)n1ccoc1=O,2.91752,1.61658,1.04683,1.7574,64.58,-0.2423,-0.0341,0.2082,1053.2867,0.100622,-473.906989,-473.899241,-473.898296,-473.939637,28.191,-1502.3607124941,-1509.9416487231,-1517.644949207,-1406.199978316
gdb_66332,NC1(CNCC=C1)C#N,2.45623,1.40254,1.29687,4.2272,77.86,-0.2331,-0.0092,0.2239,1084.4918,0.150018,-398.132567,-398.124115,-398.123171,-398.165429,32.431,-1755.704293555,-1766.3983019331,-1776.474213946,-1633.087779937
gdb_4260,CC1=CC(=N)N=CO1,4.14689,1.85955,1.29416,3.8308,68.82,-0.2336,-0.0271,0.2065,896.8139,0.108771,-378.760379,-378.753541,-378.752597,-378.791476,25.351,-1438.61458322,-1446.766552639,-1454.471108141,-1344.126160527
gdb_12216,NC1CN(C=O)C1=O,4.23842,1.49649,1.17053,4.5813,61.27,-0.2426,-0.0418,0.2009,974.1948,0.107324,-415.886553,-415.878711,-415.877767,-415.919197,27.158,-1381.114051023,-1388.635373897,-1396.339929399,-1287.340361081
gdb_117128,CCCC(=O)C(O)C=O,3.05799,0.80882,0.6964,4.3849,74.53,-0.2561,-0.0508,0.2053,1650.0708,0.154906,-460.188238,-460.177743,-460.176799,-460.225685,36.087,-1826.7659227511,-1837.0664829861,-1847.7353910041,-1700.497306753
gdb_119747,CCCC1=C(CCC1)C,2.64868,0.94711,0.75215,0.1191,97.38,-0.2141,0.038,0.2521,1651.4565,0.228826,-352.392807,-352.38234,-352.381396,-352.428879,38.508,-2364.134509919,-2379.7858393971,-2394.012723445,-2197.6582547461
gdb_46339,O=C1CCC1C#CC#C,4.2467,0.74971,0.66729,2.8695,91.24,-0.2351,-0.0342,0.2009,1621.3447,0.110124,-383.443217,-383.434452,-383.433508,-383.477543,31.795,-1633.2954854161,-1641.1286802631,-1649.425604261,-1532.322384717
gdb_14047,C1CC2(C1)CCCO2,4.29205,1.60361,1.49009,1.4086,74.57,-0.2337,0.0813,0.315,946.8603,0.17896,-349.008299,-349.000923,-348.999979,-349.040127,28.785,-1890.7097173601,-1903.8566584191,-1915.119189951,-1757.183332268
gdb_33151,CCCn1ccc(c1)O,4.60047,0.78584,0.71456,1.834,83.01,-0.1825,0.0481,0.2306,1626.4149,0.170877,-403.182319,-403.172779,-403.171835,-403.217496,35.027,-1947.456611248,-1959.2456228311,-1970.507526854,-1813.282009359
gdb_119256,C1CC1(CCO)CC=O,1.6209,1.30538,0.81771,2.4944,79.09,-0.2469,-0.0227,0.2243,1447.9172,0.179933,-424.215566,-424.205229,-424.204285,-424.252401,36.731,-1980.2477215521,-1992.4251612061,-2004.280061234,-1840.480131946
gdb_109987,COC1C(C)OC1C#N,1.88892,1.65073,1.13393,4.3645,72.57,-0.2745,0.0001,0.2746,1153.4528,0.145747,-439.06697,-439.05748,-439.056536,-439.102039,33.29,-1738.7408427581,-1748.783496794,-1758.859408807,-1617.6134079971
gdb_10445,C#CCC1(CO1)C#N,2.93044,1.77313,1.29021,3.7904,63.76,-0.2796,-0.0027,0.277,929.3516,0.09314,-361.409611,-361.401738,-361.400794,-361.442234,27.989,-1367.451297566,-1374.0658699351,-1381.177429432,-1280.914041412
gdb_44512,O=C1NC2C3CC2C3O1,4.59327,1.44691,1.26701,5.0638,68.53,-0.2498,0.0493,0.2991,969.8529,0.127345,-437.889632,-437.883156,-437.882212,-437.920635,26.178,-1627.8022716301,-1637.959132304,-1646.849052307,-1517.494347047
gdb_108257,COC12CCC1(C)CC2,2.34077,1.37473,1.36095,0.8805,85.44,-0.2352,0.0871,0.3223,1168.8147,0.204464,-388.265998,-388.256288,-388.255343,-388.301904,36.516,-2148.2274882891,-2162.576109083,-2175.616373612,-1994.762004722
gdb_116546,CCN=C(NC)NC=O,2.76346,0.96779,0.84599,2.1983,82.38,-0.2221,-0.0029,0.2193,1465.9226,0.170318,-436.493442,-436.482968,-436.482024,-436.529591,36.628,-1845.138131253,-1856.3397944121,-1867.601698435,-1710.957254274
gdb_97938,CCC#CCC1OC1C,5.79417,0.5324,0.51254,1.6636,89.78,-0.2426,0.0548,0.2974,2233.4659,0.17992,-387.05302,-387.04233,-387.041386,-387.090587,37.281,-2014.9244964011,-2026.8810528871,-2038.735952915,-1875.8722670551
gdb_72163,CC12CC3CC1COC23,2.3007,2.14597,1.65592,1.5121,80.41,-0.2309,0.0868,0.3177,944.5769,0.185822,-387.091671,-387.08457,-387.083625,-387.122622,30.047,-2039.1783467601,-2053.3870330471,-2065.241305566,-1895.9745178701
gdb_76466,CC1C(O)C11C2CC1O2,2.83524,1.4331,1.1751,1.3443,76.0,-0.2345,0.0679,0.3024,1107.3073,0.157856,-422.923625,-422.915135,-422.914191,-422.956578,32.591,-1797.3947364971,-1808.9540797861,-1819.622987804,-1668.562118725
gdb_39418,C1C2COCC3OC3C12,2.43819,1.96139,1.36411,2.3503,74.21,-0.2376,0.0815,0.3191,982.0227,0.161517,-422.983083,-422.97572,-422.974775,-423.014719,29.38,-1834.7051666191,-1846.9717125511,-1857.6399930601,-1705.046119494
gdb_8682,CCC(CC)(C#C)O,2.37293,1.69602,1.26854,1.1507,76.86,-0.2628,0.0374,0.3002,1083.4874,0.173271,-348.977906,-348.967759,-348.966814,-349.012213,37.228,-1871.6378363231,-1883.045949943,-1894.307853966,-1739.667046042
gdb_65941,CC1(NCC11CO1)C#C,2.24069,1.49576,1.39367,0.7808,78.01,-0.2368,0.0344,0.2712,1066.2532,0.145396,-401.865574,-401.856628,-401.855684,-401.898934,33.995,-1749.038892957,-1759.4235393981,-1769.499451411,-1627.095068987
gdb_109596,CC1(C#C)C(O)C1CO,2.91248,1.05254,1.00184,2.459,79.13,-0.2329,0.0379,0.2708,1281.4282,0.15681,-422.969355,-422.959518,-422.958574,-423.003576,37.118,-1826.0907230671,-1836.8048117331,-1847.473719751,-1698.0537867071
gdb_38347,C1C2CC1C=CC=CC2,2.15571,2.03027,1.26845,0.7005,91.33,-0.2096,-0.02,0.1895,1064.1027,0.186214,-349.949243,-349.941725,-349.940781,-349.981034,30.81,-2086.4793476711,-2100.4269902141,-2112.281890242,-1944.0586500131
gdb_19826,OC1CC2C3CC3C12,3.46112,2.17332,1.82791,1.2583,70.16,-0.2299,0.0674,0.2973,798.2806,0.155172,-347.74083,-347.734132,-347.733188,-347.771227,27.562,-1723.2131325531,-1735.0084192261,-1745.084958748,-1602.159743854
gdb_58872,CC(O)C12CC1OC2C,2.55878,1.34119,1.04377,2.273,77.98,-0.2301,0.0676,0.2977,1225.1046,0.180408,-424.186168,-424.176605,-424.175661,-424.220389,36.276,-1961.8002119701,-1974.46334359,-1986.318243618,-1820.392313838
gdb_103320,COC1(C)C2NC1C2=O,3.15632,1.42795,1.12999,1.7377,73.41,-0.2425,-0.0016,0.2409,1093.3515,0.145905,-439.009618,-439.000947,-439.000003,-439.043129,32.621,-1702.75194659,-1713.3085304971,-1723.38444251,-1580.6468528071
gdb_58849,CC(C)C12CN1CC2=O,2.46352,1.49237,1.09039,1.9705,79.85,-0.2427,-0.0202,0.2225,1175.5277,0.169633,-403.131736,-403.122628,-403.121684,-403.165651,34.281,-1915.715323501,-1927.7754189721,-1939.037322995,-1780.7488052541
gdb_56886,CC(C#N)C1CC(C)O1,2.35902,1.33471,1.07352,3.6624,78.84,-0.2586,0.0345,0.2931,1228.052,0.169939,-403.160333,-403.150794,-403.14985,-403.194956,34.769,-1933.660198374,-1945.4498374661,-1956.711741489,-1799.137956499
gdb_13989,OCCC12CC1CO2,5.18719,1.13648,1.05285,1.951,68.1,-0.2331,0.0773,0.3104,1146.035,0.153288,-384.889714,-384.881641,-384.880696,-384.922588,29.827,-1679.9633297461,-1690.8951640351,-1700.971076048,-1560.2082571681
gdb_70112,CC12OC1C=CC2C#C,2.44767,1.68364,1.23817,1.9936,78.28,-0.248,-0.0055,0.2425,1048.492,0.134276,-384.644934,-384.636675,-384.635731,-384.67751,31.939,-1759.532098455,-1769.4599183441,-1778.942834352,-1644.089895234
gdb_62626,CC1(O)C2C3N2CC13O,2.36774,1.86889,1.61646,1.3857,70.37,-0.2381,0.0543,0.2924,931.6151,0.146751,-439.014529,-439.006584,-439.005639,-439.046229,32.265,-1705.833643289,-1716.84579873,-1726.921083234,-1582.592130707
gdb_110253,COC1C2N(C)C1C2=O,3.24433,1.2062,1.02663,2.0889,74.61,-0.2439,-0.0023,0.2415,1209.4317,0.14542,-439.002909,-438.994092,-438.993148,-439.036524,32.321,-1698.541988709,-1709.0069563021,-1719.082868315,-1576.502155862
gdb_45530,O=C1OC2CCC=CC12,2.8479,1.61843,1.29831,4.1026,72.76,-0.2484,-0.0005,0.2478,1001.642,0.138515,-421.874338,-421.867234,-421.86629,-421.906081,27.705,-1766.8093203281,-1777.461285603,-1786.944201611,-1650.588378438
gdb_123442,C(C1CN1)C1=NON=C1,5.2646,0.9193,0.81001,3.682,69.95,-0.2638,-0.0459,0.2179,1350.5622,0.125485,-433.995987,-433.988335,-433.987391,-434.02966,27.686,-1533.665881486,-1543.084164067,-1551.97408407,-1424.673215767
gdb_6251,CC(=O)NC(=N)C=O,4.2752,1.33009,1.03586,3.918,62.59,-0.2671,-0.0777,0.1894,1076.6138,0.105545,-415.904301,-415.895703,-415.894758,-415.939102,28.731,-1392.251080755,-1399.298006825,-1407.001934818,-1299.830927726
gdb_6614,CC(C)(C)C1CCC1,3.19453,1.43037,1.30715,0.0453,84.73,-0.2806,0.0762,0.3568,1119.089,0.222383,-314.272878,-314.263348,-314.262404,-314.30651,36.673,-2192.726034006,-2208.0761591641,-2221.710674716,-2033.845775278
gdb_56414,CC(C#N)C#CCC#C,4.00248,0.63244,0.57767,3.6348,83.43,-0.2687,0.0118,0.2805,1867.3788,0.12134,-363.56061,-363.550504,-363.54956,-363.598208,34.823,-1694.689710958,-1702.56996898,-1711.459888983,-1589.032255574
gdb_37737,C1C2C3C4OCOC13C24,3.50417,1.99697,1.55271,1.5062,70.6,-0.2456,0.098,0.3436,856.9908,0.138549,-421.736976,-421.73105,-421.730105,-421.766877,25.569,-1680.6134290701,-1692.004599947,-1701.486888446,-1563.2366156021
gdb_46002,O=C1NCC(=C1)C1CO1,5.26906,0.93941,0.84584,3.7752,73.89,-0.2444,-0.0357,0.2087,1309.9149,0.125036,-437.908489,-437.900535,-437.899591,-437.941727,29.06,-1639.635208843,-1648.864611215,-1657.754531218,-1530.7297668751
gdb_9351,CCCOC(=O)CO,7.57886,0.77582,0.71629,3.1739,65.96,-0.2668,0.0201,0.2869,1571.1138,0.151002,-422.105532,-422.095625,-422.094681,-422.141718,32.977,-1678.715214345,-1688.495569619,-1698.572109141,-1560.782427903
gdb_72878,OC12CCC1N(C2)C=O,3.21445,1.20979,1.03071,4.234,74.34,-0.2388,0.0244,0.2632,1179.5816,0.146998,-439.076041,-439.067418,-439.066473,-439.110312,31.606,-1744.432976897,-1755.019681236,-1765.09496574,-1622.8047899541
gdb_94382,OC1CCC11CN2CC12,2.84666,1.4701,1.20882,1.5396,77.97,-0.226,0.0645,0.2904,1092.642,0.171702,-403.083894,-403.075835,-403.074891,-403.116338,32.001,-1885.6940379231,-1898.412390335,-1909.674294358,-1749.804453937
gdb_17505,C#CC12CC3C(C1)C23,4.81514,1.76752,1.61034,0.7528,75.08,-0.2448,0.0384,0.2832,832.0238,0.131037,-309.38432,-309.37783,-309.376886,-309.414554,26.614,-1636.51837164,-1646.6677022061,-1655.558249718,-1528.9896844181
gdb_62361,CC1(C#C)C2OC1C2=O,2.35774,1.84063,1.18018,2.7831,71.78,-0.2622,-0.018,0.2441,1018.6729,0.109341,-420.528125,-420.519963,-420.519019,-420.560581,31.111,-1549.9001668251,-1558.1111220901,-1566.4080460881,-1447.4976006241
gdb_62312,OC1(C#N)C2C3OC2C13,3.63247,1.45293,1.19193,2.3218,65.27,-0.2542,0.005,0.2592,982.2406,0.09985,-436.588818,-436.581691,-436.580747,-436.620337,27.597,-1439.381399218,-1447.352646045,-1455.056574038,-1342.768231051
gdb_21287,COc1nc([nH]n1)N,7.09253,1.35634,1.14851,3.3948,60.08,-0.2118,0.0381,0.2499,992.7316,0.109153,-412.060653,-412.053046,-412.052102,-412.092397,27.331,-1329.488258084,-1337.156418064,-1344.860973566,-1234.7896198761
gdb_115508,CCC1COC(CO)O1,2.24445,1.37145,1.08226,2.0968,74.72,-0.2505,0.0794,0.3299,1232.5011,0.182223,-461.367635,-461.358132,-461.357188,-461.402543,34.679,-1938.9965349101,-1951.6966895611,-1963.5515895891,-1797.763711789
gdb_89872,OC1CC2(C1)OC2C#C,2.92672,1.16895,0.97724,2.0211,75.48,-0.2568,0.0185,0.2753,1226.1423,0.133108,-421.7521,-421.743355,-421.742411,-421.785863,33.081,-1690.103875186,-1699.7260981921,-1709.2090142,-1575.150501476
gdb_76791,CC1C(O)C(C)C11CC1,1.92618,1.76321,1.1424,1.3263,85.6,-0.2461,0.0656,0.3117,1194.4237,0.204393,-388.270284,-388.260443,-388.259499,-388.304451,37.994,-2150.9169918631,-2165.183408978,-2178.224301016,-1996.360270145
gdb_92350,CN1CC2COC(C1)O2,2.96927,1.5526,1.39663,1.7212,74.39,-0.216,0.0823,0.2983,1024.5754,0.173769,-440.283706,-440.27625,-440.275306,-440.31533,29.801,-1874.402013468,-1887.498126298,-1898.760030321,-1737.74184843
gdb_42552,O=C1C2C3C(C2C#C)N13,4.65619,1.23812,1.11292,3.8068,71.57,-0.2517,-0.0134,0.2384,1047.6805,0.100249,-399.463743,-399.456646,-399.455702,-399.495358,27.416,-1497.5715638061,-1505.562263412,-1513.266191405,-1401.2746601751
gdb_94983,OC1COC2C3CC12O3,2.76641,1.77947,1.36005,0.9736,67.62,-0.2417,0.0445,0.2863,953.2383,0.135982,-458.849926,-458.842638,-458.841694,-458.881661,28.871,-1614.8147178571,-1625.3505939671,-1634.833509975,-1498.3327322231
gdb_52538,CC#CC(=N)OC(C)=O,3.79814,0.77271,0.64725,3.9259,78.81,-0.2626,-0.0387,0.2239,1699.0141,0.120382,-437.901936,-437.891535,-437.890591,-437.940409,34.12,-1635.523142366,-1643.217030215,-1652.106950218,-1529.902710013
gdb_22815,CC1N=COCC1=NO,2.45827,1.46668,1.05981,1.6957,73.03,-0.2486,-0.0081,0.2405,1138.7196,0.136058,-455.112891,-455.104293,-455.103349,-455.146597,31.501,-1618.9525122031,-1628.665724014,-1638.148640022,-1503.347156642
gdb_79384,OC1C2C3NC2(C#N)C13,3.30363,1.39946,1.12161,4.2256,70.51,-0.2492,0.0011,0.2503,1046.5313,0.113359,-416.713961,-416.706715,-416.70577,-416.745676,28.016,-1505.63881951,-1514.42394551,-1522.720241999,-1402.4110789741
gdb_101933,COC(C1CO1)C(N)=O,2.03831,1.46727,1.08305,2.6197,68.58,-0.238,0.0223,0.2603,1182.0862,0.145787,-476.216124,-476.206421,-476.205477,-476.251585,34.299,-1695.6604673811,-1705.568834491,-1715.644746504,-1574.522992476
gdb_110924,OCC1C2OC(C=O)C12,2.38658,1.40403,1.0825,3.8341,68.64,-0.2525,-0.0352,0.2174,1137.5171,0.134163,-458.905894,-458.897307,-458.896363,-458.939648,31.162,-1649.9351415691,-1659.6558834881,-1669.1387994961,-1534.720096606
gdb_72643,CC12CCC1(C)N=CO2,2.01176,1.95304,1.65784,1.6844,77.76,-0.2398,0.024,0.2638,988.5563,0.170851,-403.171177,-403.16272,-403.161776,-403.203908,33.03,-1940.4649059701,-1952.9335098001,-1964.195413823,-1804.7554170671
gdb_46131,O=C1OCC(CC#C)O1,3.81593,1.0064,0.82762,5.014,67.19,-0.2787,0.0314,0.3102,1312.3115,0.111961,-457.778675,-457.77046,-457.769516,-457.81257,29.33,-1570.4466940121,-1578.6237637911,-1586.920687789,-1468.69108959
gdb_115196,COC1OCC(=O)C=C1,4.46117,1.03911,0.87132,3.0709,72.68,-0.2397,-0.0623,0.1773,1291.9712,0.135112,-458.973163,-458.964699,-458.963755,-459.006715,30.733,-1692.1470444901,-1701.944970016,-1711.427886024,-1576.805242709
gdb_34935,N#CC1C2CC3(CN3)C12,2.79058,1.53981,1.24084,4.7616,76.47,-0.2488,0.0311,0.2799,1035.9762,0.137242,-380.824227,-380.816645,-380.815701,-380.856376,29.453,-1711.164959753,-1721.5169757261,-1730.999891734,-1595.094620023
gdb_123423,c1cnn(n1)CC2CC2,4.6956,0.98623,0.91886,0.7309,77.88,-0.2551,0.0017,0.2568,1306.9033,0.150406,-398.121552,-398.113712,-398.112768,-398.155404,28.812,-1748.79228192,-1759.8703258061,-1769.946237819,-1626.797002212
gdb_102531,CCC(CC)N(C)C=O,1.54896,1.41099,0.92298,3.8946,86.66,-0.2381,0.0339,0.272,1436.4891,0.215533,-405.586621,-405.575247,-405.574303,-405.623752,40.211,-2200.474515138,-2214.6668861911,-2228.300774234,-2040.7841422911
gdb_125792,Cc1c2c(ocn2)on1,3.5663,1.65553,1.13865,1.8338,64.94,-0.2493,-0.0231,0.2263,983.0871,0.09069,-452.736378,-452.729707,-452.728762,-452.767569,25.044,-1383.372455914,-1390.740666592,-1397.850971071,-1292.930838762
gdb_119953,CCCC1C(O)C1C=O,2.64961,0.84599,0.74885,2.8965,81.46,-0.2407,-0.0181,0.2225,1616.3728,0.180297,-424.222775,-424.212486,-424.211542,-424.258873,36.873,-1984.7714339331,-1996.9789940191,-2008.8338940471,-1844.5413701941
gdb_125362,Cc1c[nH]c2c1[nH]nc2,3.26979,1.63273,1.09637,2.6945,77.9,-0.1965,0.0159,0.2125,1053.4803,0.127827,-396.963816,-396.956247,-396.955303,-396.995593,28.971,-1650.15414221,-1659.6251355471,-1668.51505555,-1540.227743099
gdb_110012,COC1C(O)CC=C1C,2.02426,1.67017,1.03076,1.9544,81.23,-0.2382,0.0208,0.2591,1224.33,0.181476,-424.233206,-424.223525,-424.222581,-424.267875,35.761,-1991.3169803121,-2003.9060658701,-2015.760965898,-1850.1902062121
gdb_130073,c1c(nn(n1)C2CC2)N,5.49711,1.00805,0.91501,1.2296,77.66,-0.2052,0.0075,0.2127,1281.4671,0.138371,-414.175369,-414.167376,-414.166432,-414.208958,30.002,-1633.958762429,-1644.051617185,-1653.534533193,-1518.175821821
gdb_132052,Cc1c(ccoc1=O)F,2.3292,1.83206,1.03196,3.4134,68.33,-0.2374,-0.0526,0.1848,1053.3086,0.09996,-481.856526,-481.84881,-481.847866,-481.889,28.394,-1522.739067269,-1530.3407112951,-1538.0446392881,-1426.8644771951
gdb_23852,FC1=NOC=CC1=N,3.40133,2.37037,1.39689,1.8221,57.7,-0.2514,-0.0629,0.1885,777.7929,0.072605,-438.653996,-438.648013,-438.647069,-438.68425,22.478,-1138.965230522,-1144.987434395,-1150.913001882,-1063.835460479
gdb_61136,OC(CC#N)C#CC#N,6.26777,0.59466,0.55433,0.9287,77.76,-0.3088,-0.0699,0.2389,1809.6536,0.087826,-415.596187,-415.587009,-415.586065,-415.631218,31.186,-1432.077194458,-1437.8728675821,-1444.98379957,-1344.301235538
gdb_52456,C(CCOC=O)CC=O,8.11971,0.41024,0.40523,2.4097,75.64,-0.259,-0.0305,0.2286,2525.4337,0.156057,-460.194754,-460.184268,-460.183324,-460.233084,34.43,-1830.8547713951,-1841.160979211,-1851.8298872291,-1705.140245844
gdb_113158,CC1(CC1CO)C(N)=O,2.4773,1.07687,1.01625,3.185,75.59,-0.2458,0.0241,0.2699,1301.7483,0.169353,-440.30406,-440.293734,-440.29279,-440.339521,37.771,-1887.1743316541,-1898.469493654,-1909.7313976771,-1752.921918649
gdb_15940,CCC12CCC1CO2,3.44972,1.78362,1.46335,1.5729,74.29,-0.2363,0.0727,0.309,956.4982,0.177231,-348.98082,-348.972847,-348.971902,-349.013186,30.303,-1873.466397549,-1886.2387157351,-1897.500619758,-1740.2776122991
gdb_112399,OCC1CC(=O)OC1=N,3.52296,1.16488,0.90609,0.9477,66.64,-0.2686,-0.0249,0.2437,1213.4079,0.125152,-475.079616,-475.071665,-475.070721,-475.112754,29.563,-1610.3430887231,-1619.5737461131,-1628.4636661161,-1501.1188721831
gdb_14755,CCOCCCC#N,10.58583,0.59076,0.56946,4.7361,74.17,-0.265,0.0361,0.3011,1903.3276,0.163838,-365.077594,-365.06785,-365.066906,-365.113334,32.803,-1785.588782171,-1796.360601665,-1807.030137192,-1660.894586254
gdb_99328,CN=COCC(=O)CO,4.64925,0.66454,0.60222,5.0804,74.58,-0.2401,-0.0278,0.2123,1830.7752,0.143349,-476.210234,-476.19968,-476.198736,-476.247208,35.561,-1691.9644393711,-1701.3387963221,-1711.414708335,-1571.776385583
gdb_64247,CC1(CC2(CC2)CO1)C,3.06952,1.19981,1.14442,1.4282,85.56,-0.2367,0.0831,0.3198,1236.6931,0.205038,-388.295675,-388.286332,-388.285388,-388.329688,36.524,-2166.8500728821,-2181.4289894791,-2194.469881517,-2012.196714778
gdb_104733,CCC1(CC1(C)O)OC,2.11579,1.38592,1.06386,1.5744,82.01,-0.2217,0.0689,0.2906,1281.9894,0.20234,-425.406385,-425.395585,-425.39464,-425.44146,40.489,-2099.6457415091,-2113.3097499841,-2126.350014513,-1945.4027742911
gdb_29255,c1c(c(=O)[nH]c(=O)o1)N,3.3175,1.43758,1.0041,3.3628,63.85,-0.2266,-0.0464,0.1802,1069.4949,0.091101,-489.968981,-489.961565,-489.960621,-490.000904,27.964,-1392.657079078,-1399.557168042,-1406.66810003,-1302.418774842
gdb_130247,C1CN1c2nc(no2)N,4.96901,1.1004,0.93928,2.2258,69.51,-0.225,0.0078,0.2328,1205.1134,0.114422,-450.10257,-450.094914,-450.09397,-450.135262,28.364,-1451.943501889,-1460.470094181,-1468.767018179,-1348.712623808
gdb_26666,Cc1c(c(oc1N)C)N,2.2067,1.61348,0.94578,0.6854,81.87,-0.1613,0.0538,0.215,1248.2104,0.15846,-419.242635,-419.232423,-419.231479,-419.277366,36.863,-1836.7012727481,-1847.17941803,-1857.848326048,-1708.624175812
gdb_39253,C1C2OCC3CC=CC123,2.93148,1.78437,1.30185,1.4565,80.59,-0.2209,0.0205,0.2414,997.2902,0.162001,-385.887987,-385.881035,-385.88009,-385.919141,28.666,-1911.7074235181,-1924.232503158,-1934.900783667,-1782.001940727
gdb_18160,CC1C2OC(CO)C12,3.58837,1.5735,1.3869,2.4744,67.38,-0.2421,0.0658,0.3079,961.4569,0.153647,-384.888069,-384.880195,-384.879251,-384.920299,29.779,-1678.931077441,-1689.987786021,-1700.064325543,-1558.771889067
gdb_3020,COC(C)C1CO1,4.99069,1.70418,1.38476,1.5588,60.83,-0.2546,0.0868,0.3415,898.1034,0.146169,-346.819476,-346.811271,-346.810327,-346.852361,28.463,-1539.7364035521,-1549.6962264,-1559.180397426,-1429.115351978
gdb_35616,N#CC1NC=NC11CC1,2.33511,1.7761,1.20098,2.7479,74.44,-0.2346,-0.0016,0.2329,1029.316,0.12597,-396.935348,-396.927655,-396.926711,-396.967818,29.216,-1632.290215998,-1641.683398219,-1650.573318222,-1522.798680624
gdb_19176,CC1C2C(O)C1C2O,3.41221,1.79192,1.38262,1.4236,68.2,-0.247,0.0697,0.3167,928.2743,0.153238,-384.874804,-384.866875,-384.865931,-384.906399,30.876,-1670.607170556,-1681.629366141,-1691.705905663,-1550.0495139671
gdb_36465,C#CCC1CCC1C#C,2.76137,1.07981,0.83642,0.6873,87.64,-0.2534,0.0384,0.2918,1380.272,0.157195,-348.678095,-348.668725,-348.667781,-348.712494,35.284,-1916.674157253,-1927.6825476401,-1938.351455658,-1789.2609648391
gdb_67798,NC12C=CN3C=NC1C23,3.22676,1.99724,1.56379,2.6051,71.68,-0.2088,-0.0101,0.1987,856.5703,0.12706,-396.887042,-396.880509,-396.879564,-396.917399,27.374,-1601.977766244,-1612.0988589051,-1620.988151399,-1491.160304353
gdb_83416,OC1C2C[NH2+]C12C([O-])=O,2.78291,1.39864,1.14028,3.9097,65.45,-0.2508,-0.0003,0.2505,1075.5517,0.12523,-475.010133,-475.002193,-475.001249,-475.042751,29.984,-1566.7418808761,-1575.9794408651,-1584.869360868,-1457.191359656
gdb_33474,C#CC1(CC2CC12)C#N,2.20129,1.72471,1.17869,4.0487,78.69,-0.2793,0.01,0.2894,1062.2618,0.123534,-363.555599,-363.547486,-363.546542,-363.588148,31.064,-1691.545263359,-1700.6761468181,-1709.566066821,-1582.7195150341
gdb_121673,CCCCC(=O)CC#N,7.12035,0.53596,0.50616,5.7699,81.28,-0.27,-0.0335,0.2365,2147.1461,0.16797,-403.190995,-403.180233,-403.179289,-403.229311,36.531,-1952.9008793321,-1963.9230749171,-1975.18497894,-1820.6960281941
gdb_33502,C#CC1(CN2CC2)CO1,2.66296,1.26009,0.94539,2.7166,78.52,-0.2361,0.0249,0.261,1258.1648,0.145153,-401.847805,-401.83884,-401.837895,-401.881995,33.252,-1737.888685536,-1748.2614093061,-1758.33669381,-1616.4656940361
gdb_4760,Cc1c[nH]c(=NC)o1,4.47434,1.53023,1.15699,3.3022,70.72,-0.1817,0.0364,0.2181,1027.9647,0.129684,-379.9483,-379.939758,-379.938814,-379.981937,29.726,-1556.194082095,-1565.053881666,-1573.944429178,-1449.92857049
gdb_108327,OCC12CCC1C(O)C2,2.85147,1.20814,1.0029,2.2947,77.55,-0.2549,0.0608,0.3157,1244.4794,0.182283,-424.191099,-424.18195,-424.181006,-424.225042,34.963,-1964.8944588491,-1977.8173791951,-1989.672279223,-1823.312113215
gdb_30224,NC1=CN=C2C(O)CN12,3.65847,1.29913,1.01077,3.9721,73.46,-0.1967,0.027,0.2237,1135.2515,0.12628,-434.052656,-434.044618,-434.043674,-434.085496,29.878,-1569.226189007,-1578.402253114,-1587.292173117,-1459.710808291
gdb_91352,CC1CC2OC(C)C12O,1.90061,1.59182,1.48909,2.5093,77.8,-0.2345,0.063,0.2975,1098.2765,0.180532,-424.194941,-424.185395,-424.184451,-424.229208,35.88,-1967.305348427,-1979.9791477001,-1991.8340477281,-1825.9263157091
gdb_32568,CCn1c(c[nH]c1=O)O,2.0822,1.82926,1.04835,4.4686,70.44,-0.1784,0.0508,0.2292,1124.0086,0.135681,-455.20178,-455.192419,-455.191474,-455.236357,33.505,-1674.731159704,-1683.965582148,-1693.4478706471,-1559.672364482
gdb_89837,OC1CC2(CC2)OC1=N,3.25332,1.2984,1.03256,2.725,73.82,-0.2567,0.0187,0.2754,1165.316,0.148006,-439.090634,-439.082565,-439.081621,-439.123245,31.587,-1753.5902157341,-1764.5245600591,-1774.600472072,-1630.9203638511
gdb_62069,CC(OCC1CN1)C=O,4.68264,0.66091,0.62629,3.2648,77.24,-0.2522,-0.0299,0.2223,1792.8728,0.168109,-440.251866,-440.241727,-440.240783,-440.288548,35.203,-1854.4221269081,-1865.8346330911,-1877.096537114,-1720.9359023921
gdb_24201,C1C2NC1C1=C2NC=N1,4.15075,1.60218,1.3974,3.6167,74.22,-0.1954,0.021,0.2164,918.0739,0.129792,-396.892242,-396.886191,-396.885247,-396.922627,25.023,-1605.240813044,-1615.6643650431,-1624.554285046,-1494.440921405
gdb_24682,c1cn2c(n1)OCC=C2,3.8358,1.72162,1.21227,4.3494,73.53,-0.2053,-0.0183,0.1871,958.1688,0.116176,-416.8446,-416.838092,-416.837148,-416.875531,25.601,-1587.6159677611,-1596.864195403,-1605.161119401,-1483.8962601691
gdb_31831,CNc1ccc(nc1)O,4.84408,1.00691,0.83987,2.6913,81.38,-0.1899,-0.0147,0.1752,1333.9998,0.138226,-418.070517,-418.062449,-418.061505,-418.103058,30.976,-1729.0382986,-1739.0847176901,-1748.567633698,-1612.957918726
gdb_22142,CC(=NO)CC#CC#N,4.45484,0.6007,0.58991,4.8617,83.54,-0.2669,-0.0457,0.2211,1824.1982,0.110114,-416.758927,-416.749159,-416.748214,-416.795277,33.384,-1533.8553892041,-1541.0579375061,-1549.3542339951,-1433.5361528831
gdb_89536,OC1CC2(C1)C1CC2C1,4.29578,1.09318,1.00219,1.3282,83.21,-0.2528,0.0759,0.3287,1245.0249,0.183645,-387.023592,-387.015734,-387.01479,-387.055853,32.07,-1996.4581615491,-2010.1918235231,-2022.046723551,-1854.076369449
gdb_113298,OCC1CC1(C=O)C=O,2.06666,1.30242,0.90913,1.0128,71.45,-0.2578,-0.052,0.2059,1271.3231,0.133039,-458.963443,-458.953952,-458.953008,-458.998084,33.451,-1686.0476570101,-1695.2011307931,-1704.6840468011,-1571.38921253
gdb_49964,O=CC1OC1(C=O)C#N,2.46329,1.2787,0.99732,0.701,62.34,-0.2861,-0.1017,0.1845,1138.1649,0.073499,-472.606332,-472.597713,-472.596768,-472.640619,28.909,-1314.0383589951,-1319.295629397,-1325.812937871,-1232.2770738401
gdb_8608,C#CC(C#C)(C#C)N,2.11891,2.08603,1.48699,1.1576,71.43,-0.2565,0.0043,0.2608,913.2538,0.091148,-324.190117,-324.18127,-324.180326,-324.222832,32.664,-1366.392689883,-1372.396695995,-1379.508255492,-1280.169188229
gdb_87293,OC1CC1(C=O)C1CO1,3.02717,1.22781,1.01343,2.2618,69.73,-0.249,-0.0398,0.2092,1172.2775,0.13386,-458.928066,-458.919584,-458.91864,-458.961376,31.784,-1663.8482711171,-1673.634901481,-1683.117817489,-1548.354612158
gdb_19776,O=C1C2CC2C2CN12,3.10552,2.72782,1.78793,4.1487,63.92,-0.2484,-0.0133,0.2351,744.1494,0.120927,-362.646329,-362.640304,-362.63936,-362.676303,24.132,-1515.651353114,-1525.202667603,-1533.50021911,-1414.080863847
gdb_45757,O=C1NC=CC1N1CC1,3.08521,1.4425,1.03248,2.7924,74.63,-0.2201,-0.0104,0.2096,1126.3148,0.136749,-418.008871,-418.000935,-417.999991,-418.041797,29.956,-1690.354878786,-1700.484129064,-1709.967045072,-1574.516089877
gdb_118462,CCC(CCO)C(C)C,2.0693,0.85866,0.73515,1.2894,92.42,-0.2609,0.076,0.3368,1750.0721,0.249741,-390.694111,-390.681983,-390.681039,-390.731657,44.054,-2416.1870089781,-2432.5725239861,-2447.985400044,-2237.008716627
gdb_76567,OC1C(O)C11CCC=C1,2.97478,1.19197,1.18473,1.7921,78.36,-0.2102,0.0269,0.2371,1157.4235,0.15945,-423.010381,-423.001836,-423.000892,-423.043679,32.935,-1851.8349073011,-1863.359737595,-1874.028645613,-1723.218780134
gdb_104094,COC1(C)CC=CC1O,2.13364,1.55581,1.29904,2.5653,79.07,-0.2427,0.021,0.2637,1125.6703,0.181477,-424.226653,-424.217343,-424.216398,-424.260122,35.99,-1987.2049138351,-2000.0268052321,-2011.881077751,-1845.3251289351
gdb_104180,COC1(C)CCC(C)C1,2.71992,1.07601,1.03622,1.0381,88.96,-0.2441,0.0807,0.3247,1383.238,0.228157,-389.508402,-389.498162,-389.497218,-389.543674,39.171,-2299.995560011,-2315.7887065231,-2330.015590571,-2132.7612739661
gdb_68720,CC12NC1(C#C)C1OC21,2.4683,1.65333,1.32669,1.5256,75.43,-0.25,0.0238,0.2738,1010.0694,0.122345,-400.640452,-400.632389,-400.631445,-400.672788,31.168,-1608.115431773,-1617.277063173,-1626.166983176,-1498.9000003591
gdb_5341,C#Cc1cncnc1,6.08871,1.5779,1.25314,1.9572,71.83,-0.2558,-0.0556,0.2002,884.5438,0.085725,-340.403477,-340.397205,-340.396261,-340.43388,23.381,-1351.673838779,-1358.404500313,-1364.923063805,-1270.376910284
gdb_52879,CC#CC1(CN1)C1CC1,2.85799,0.99617,0.816,1.7788,89.26,-0.2264,0.0446,0.271,1487.7274,0.169985,-365.950188,-365.940412,-365.939468,-365.986766,35.205,-1938.4681723321,-1950.1097193,-1961.371623323,-1805.4287342241
gdb_91849,OC1CC2NC2(C1)C#N,3.44083,1.15894,0.99415,3.9531,73.67,-0.2642,0.0126,0.2768,1184.7761,0.137369,-418.00218,-417.994123,-417.993178,-418.034985,30.732,-1686.1562160671,-1696.2095377561,-1705.691826255,-1570.2414985691
gdb_73618,CC12COCC1N2C=O,2.45875,1.66257,1.307,4.2407,72.96,-0.2486,0.008,0.2566,1033.8457,0.147575,-439.088097,-439.079843,-439.078899,-439.120761,30.798,-1751.9982254011,-1762.816480561,-1772.892392574,-1629.3616314951
gdb_85166,CC1CC(=O)C1C1CC1,2.30814,1.33478,0.96089,2.7286,83.27,-0.232,-0.0149,0.2171,1295.7572,0.181396,-387.089284,-387.08005,-387.079106,-387.124013,34.589,-2037.6804827771,-2050.5506923671,-2062.405592395,-1896.847382889
gdb_100782,CCC(C)C(O)C1CO1,3.21437,0.89373,0.78879,1.4453,82.24,-0.2621,0.0834,0.3454,1558.3478,0.203829,-425.408895,-425.398406,-425.397462,-425.444939,38.58,-2101.220789099,-2115.0799528731,-2128.1208449111,-1947.585878102
gdb_115958,COC1OCC2CCC12,2.58575,1.55544,1.23114,0.4531,77.69,-0.2575,0.0775,0.3349,1112.0461,0.184171,-424.216775,-424.208373,-424.207429,-424.250143,31.811,-1981.006379933,-1994.398049502,-2006.25294953,-1839.063216624
gdb_112296,CCC1OC(=N)C2CC12,2.77179,1.3432,1.00434,3.2977,80.85,-0.2504,0.0279,0.2783,1234.203,0.172166,-403.167875,-403.159462,-403.158518,-403.201034,32.367,-1938.392871252,-1950.889085478,-1962.150989501,-1802.951956201
gdb_127237,Cc1c(cn(n1)C)C=O,2.46161,1.36254,0.8868,3.0537,80.06,-0.2419,-0.0374,0.2045,1279.5822,0.135865,-418.054345,-418.04532,-418.044376,-418.088747,31.46,-1718.8902230521,-1728.336116029,-1737.819032037,-1603.977637427
gdb_39095,C1C2CCC11OCCC21,3.26193,1.65623,1.41286,1.354,80.65,-0.238,0.0819,0.3198,999.634,0.186859,-387.079424,-387.072547,-387.071603,-387.110503,29.181,-2031.4932440371,-2045.8424923401,-2057.697392368,-1888.3697362991
gdb_31283,c1c[nH]c(c1CO)CO,2.43449,1.23284,0.86649,2.9651,76.88,-0.1946,0.0396,0.2342,1318.2296,0.147955,-439.10466,-439.095373,-439.094429,-439.139648,33.571,-1762.3916569681,-1772.561695331,-1782.637607344,-1641.213393978
gdb_77516,CC1C2(O)CC1(O)C=C2,2.39488,1.79155,1.29185,2.3082,75.47,-0.2304,0.0097,0.2401,1027.7075,0.157454,-422.988534,-422.979816,-422.978872,-423.020966,34.812,-1838.1257181781,-1849.5419894151,-1860.2108974331,-1708.966168217
gdb_71568,CC12OC3C1OC2C3=O,3.09986,1.70492,1.52125,3.1167,64.1,-0.2298,-0.0348,0.195,900.3168,0.112052,-457.713422,-457.706537,-457.705593,-457.744527,27.167,-1529.4998492351,-1538.511505984,-1546.808429982,-1425.993494703
gdb_99709,CCC(C#CC)N1CC1,2.26775,0.99675,0.72229,0.9949,92.3,-0.2295,0.0536,0.2831,1643.2485,0.191678,-367.159123,-367.148253,-367.147309,-367.196951,38.145,-2069.2341453331,-2081.9663029431,-2094.414198976,-1923.6081317031
gdb_101929,COC(C1CC1)C(N)=O,2.0205,1.38654,0.96664,2.746,75.85,-0.231,0.031,0.262,1292.4505,0.169416,-440.29493,-440.284796,-440.283852,-440.330576,36.394,-1881.4451744841,-1892.860818212,-1904.122722235,-1747.3088506441
gdb_109910,COC1C(O)C=CC1=O,2.10776,1.81165,1.07244,0.6722,71.07,-0.2366,-0.0582,0.1784,1106.8595,0.135329,-458.974165,-458.965512,-458.964568,-459.007796,31.632,-1692.7758085081,-1702.455134833,-1711.938050841,-1577.483579938
gdb_48600,O=CC12CC(O1)C21CN1,2.24031,1.84386,1.32247,0.9374,70.12,-0.2536,-0.0512,0.2024,989.0435,0.12277,-437.778677,-437.770839,-437.769895,-437.81146,29.261,-1558.1770105351,-1567.479203951,-1576.369123954,-1448.9860519721
gdb_67420,OC12C3CC1OC23C#C,2.80362,1.56966,1.29082,1.1576,73.49,-0.2245,0.0143,0.2388,997.9953,0.11094,-420.513538,-420.505971,-420.505027,-420.545305,29.929,-1540.746693042,-1549.3310161621,-1557.62794016,-1437.9117731401
gdb_91106,OC1CN2C3CC=C1C23,3.16922,1.74118,1.3904,0.8044,76.67,-0.223,-0.0144,0.2086,950.695,0.149518,-401.877772,-401.870723,-401.869778,-401.908829,28.902,-1756.693247739,-1768.268278753,-1778.343563257,-1633.304270542
gdb_113068,OCC1OC(CO)C1=O,2.09585,1.23928,0.88318,0.6949,65.68,-0.2602,-0.0459,0.2143,1305.2394,0.133797,-496.079118,-496.069764,-496.06882,-496.114384,32.931,-1621.9589078221,-1631.1977228291,-1640.680638837,-1507.4366327951
gdb_17514,O=CC12CC3C(C1)C23,4.62198,1.79154,1.59799,2.8632,68.81,-0.2488,-0.0293,0.2195,823.6488,0.131104,-346.559853,-346.553345,-346.552401,-346.590676,25.34,-1609.991056174,-1620.128464069,-1629.019011581,-1502.575948081
gdb_8942,COC(C)C(O)C=O,2.92058,1.54171,1.16941,3.189,65.38,-0.2595,-0.0294,0.2302,1067.622,0.15009,-422.074045,-422.064487,-422.063543,-422.108573,33.239,-1658.9568384621,-1668.9561943771,-1679.032733899,-1539.9836420981
gdb_41557,C1OC2C3C4OC(C34)C12,3.34164,1.91494,1.71497,2.7603,69.28,-0.2287,0.0706,0.2992,841.2693,0.138704,-421.760382,-421.754413,-421.753469,-421.790518,25.245,-1695.300904724,-1706.6650927141,-1716.148008722,-1578.0715558711
gdb_59277,CC(O)C1C=CC2CC12,3.02786,1.28081,1.0079,1.2987,83.35,-0.2264,0.0172,0.2436,1232.8272,0.182813,-387.085375,-387.076659,-387.075714,-387.118636,34.252,-2035.227550096,-2048.422809348,-2060.277081867,-1893.473266996
gdb_130438,[NH3+]CC1=N[N-]N=CC1=N,2.58857,1.55997,0.98475,4.6498,79.87,-0.1997,-0.0536,0.1461,1143.9208,0.126948,-430.206684,-430.198727,-430.197783,-430.239643,29.512,-1505.00503542,-1514.2313002471,-1523.1212202501,-1395.2041381091
gdb_87095,CC1(CC1O)C(=O)C#N,2.96601,1.16658,0.9764,4.964,72.13,-0.2875,-0.0843,0.2033,1203.0822,0.121335,-437.890743,-437.881208,-437.880264,-437.92551,33.682,-1628.4994341291,-1636.736744772,-1645.6266647751,-1520.553453422
gdb_21857,OC1=CC(=N)N=NO1,2.26619,1.36359,0.90189,2.0402,55.46,-0.2558,-0.0289,0.2269,1167.463,0.06638,-430.781724,-430.771736,-430.770792,-430.821326,29.661,-1167.071358632,-1170.579761451,-1176.505328938,-1097.4122120511
gdb_69342,CC12CC1C(C)(C2)C#C,2.62392,1.35595,1.08789,0.6926,88.99,-0.2441,0.0572,0.3013,1216.564,0.180288,-349.902191,-349.892783,-349.891839,-349.935573,36.927,-2056.9537942031,-2069.7154447361,-2081.570344764,-1915.531463364
gdb_11938,OC12CC1(OC2)C#N,3.36088,1.87254,1.53468,5.4382,60.55,-0.2509,-0.0085,0.2424,827.6868,0.094274,-398.554583,-398.547294,-398.54635,-398.586239,26.465,-1321.746679551,-1328.7270896671,-1335.838649164,-1234.346598522
gdb_16537,CC1C2CCN2C1=O,2.97111,2.28557,1.60688,3.5521,67.85,-0.2369,0.0003,0.2372,845.3815,0.143152,-363.856193,-363.848921,-363.847977,-363.887706,27.275,-1647.0002819761,-1657.5461982301,-1667.029741747,-1533.024567288
gdb_67935,CC12CC(=O)C1C=CC2,2.40857,1.70646,1.24906,2.9561,80.54,-0.2277,-0.0201,0.2076,1059.9145,0.159217,-385.918183,-385.910214,-385.90927,-385.950595,31.497,-1930.655685282,-1942.5425882691,-1953.211496287,-1801.7396088131
gdb_39357,C1C2CCN=C3OCC123,2.73316,1.90422,1.31681,4.0177,76.27,-0.2385,0.0246,0.2632,978.969,0.15072,-401.933467,-401.926547,-401.925603,-401.964455,28.198,-1791.642361494,-1803.2983411691,-1813.374253182,-1668.210086176
gdb_49050,O=CC12CCN1CC2=O,2.20605,1.74894,1.24877,3.3464,70.22,-0.2474,-0.0562,0.1911,1026.5538,0.122648,-437.858263,-437.850111,-437.849166,-437.891919,29.399,-1608.1179418091,-1617.2230973991,-1626.112389893,-1499.474798603
gdb_95828,CC1CCCC(O)CC1,2.65192,1.11889,0.85517,1.4509,88.54,-0.2576,0.077,0.3346,1445.5524,0.230802,-389.511951,-389.502366,-389.501421,-389.545879,37.77,-2302.2225894521,-2318.4267543591,-2332.653010898,-2134.1449313111
gdb_52321,O=CCCC1COCO1,5.54352,0.6646,0.62626,2.2469,72.85,-0.2509,-0.0216,0.2293,1727.3581,0.158385,-460.168788,-460.159566,-460.158622,-460.204888,31.716,-1814.5608727011,-1825.6602518931,-1836.329159911,-1687.4470020801
gdb_56613,OC(C#C)C(C=O)C#C,2.03088,1.3627,0.8833,2.6773,74.21,-0.253,-0.0355,0.2174,1262.0654,0.107314,-420.549976,-420.53998,-420.539036,-420.585447,35.159,-1563.6118659841,-1570.671969743,-1578.968893741,-1463.101239418
gdb_38903,C1OC2CC3OC3CC12,3.46763,1.41865,1.1463,2.3282,73.14,-0.2461,0.0767,0.3228,1074.4236,0.161794,-422.996006,-422.988827,-422.987882,-423.028003,28.521,-1842.8144654261,-1855.1964730141,-1865.864753523,-1713.3819490501
gdb_5055,c1cnccnc1=O,3.69972,2.287,1.57072,3.2899,65.13,-0.2586,-0.0994,0.1592,759.7992,0.085289,-377.539248,-377.53314,-377.532196,-377.569564,22.648,-1300.195510455,-1307.028455956,-1313.547019448,-1218.5879650051
gdb_132265,CC1=CC(=N)OC(F)=C1,2.02531,1.73278,0.93925,2.9705,75.03,-0.2139,-0.0398,0.1741,1169.6518,0.111823,-461.955077,-461.947248,-461.946304,-461.987573,29.475,-1572.3097682331,-1580.729056486,-1589.0259804841,-1469.7114192241
gdb_34445,N#CC12NCC3C1NC23,3.02631,1.78027,1.29593,5.7467,73.19,-0.2433,0.02,0.2633,952.5505,0.127631,-396.864446,-396.857768,-396.856824,-396.895411,26.846,-1587.79857288,-1597.8286767361,-1606.718596739,-1477.362636461
gdb_36390,N#CCC1CC1CC#N,5.74897,0.65772,0.63484,2.5263,77.62,-0.3152,0.0164,0.3317,1681.9363,0.135928,-380.88689,-380.877784,-380.87684,-380.92209,32.051,-1750.48655622,-1759.8822484771,-1769.365164485,-1636.3307464491
gdb_82948,OC1C2CC3CC3C12O,2.15109,1.78512,1.49911,1.0076,73.86,-0.234,0.0682,0.3023,997.5952,0.159839,-422.989143,-422.981166,-422.980222,-423.020959,32.465,-1838.5078711591,-1850.3891265651,-1861.058034583,-1708.961775654
gdb_87282,CC1NC1(C=O)C1CC1,2.18041,1.43438,1.00923,2.9363,80.12,-0.2418,-0.0232,0.2186,1247.6748,0.16948,-403.121488,-403.112127,-403.111183,-403.155893,34.677,-1909.284611269,-1921.185946963,-1932.447850986,-1774.625572432
gdb_121325,COCC1CCCC1=O,3.01823,1.10291,0.85721,2.5713,79.24,-0.2397,-0.0188,0.2209,1386.3183,0.181993,-424.249481,-424.239941,-424.238997,-424.285153,34.329,-2001.5296892871,-2014.207253614,-2026.062153642,-1861.032306714
gdb_10465,C#CC1(CC1)OC=O,3.01364,1.65582,1.20621,3.9264,65.18,-0.2629,-0.0016,0.2613,978.3711,0.104153,-382.506584,-382.498553,-382.497609,-382.53937,28.785,-1440.231046404,-1447.635025095,-1455.339580597,-1347.162676578
gdb_110905,COC1C2CC(C2)C1O,2.86594,1.45638,1.21097,1.6344,78.12,-0.2457,0.0813,0.327,1115.0662,0.184312,-424.203697,-424.195525,-424.19458,-424.236234,32.499,-1972.799817231,-1986.3358138701,-1998.190086389,-1830.3351939431
gdb_1524,CCC(=O)OCC,7.89851,1.26249,1.11859,1.8144,61.68,-0.265,0.0212,0.2862,1083.288,0.14628,-346.90405,-346.895328,-346.894384,-346.938388,29.302,-1592.807349718,-1602.442750413,-1611.926921439,-1483.098068721
gdb_53923,CC(C#N)(C#N)C(=N)N,1.77955,1.57775,1.34837,3.6489,71.24,-0.2744,-0.0166,0.2578,1069.6957,0.111307,-413.012434,-413.002827,-413.001883,-413.047175,34.233,-1532.058203428,-1539.3611531701,-1547.658077168,-1430.36911496
gdb_100058,CCC(C)(C)C1CCO1,2.82959,1.07997,0.97511,1.4649,88.4,-0.2403,0.0765,0.3167,1394.2985,0.227257,-389.483774,-389.473076,-389.472132,-389.519448,39.835,-2284.541268359,-2300.0470157491,-2314.273899797,-2117.5592409321
gdb_8106,CC1C2C(C)CC12C,2.84227,1.8297,1.39941,0.2487,82.62,-0.2379,0.0863,0.3241,1025.4775,0.199791,-313.052401,-313.043567,-313.042623,-313.084878,34.17,-2054.717352127,-2068.7271180611,-2081.175641603,-1908.483282276
gdb_116102,COC1CNCC(=O)C1,3.04405,1.08407,0.85861,2.7975,76.49,-0.2172,-0.0172,0.2,1361.6653,0.171462,-440.292119,-440.283037,-440.282092,-440.326485,33.398,-1879.6812466851,-1891.757029881,-1903.018306395,-1744.741711325
gdb_15932,O=CC12CCC1CO2,3.39425,1.98073,1.5625,2.7213,64.95,-0.2453,-0.0392,0.2062,844.3931,0.129982,-383.712962,-383.705765,-383.704821,-383.744739,26.497,-1569.3924788921,-1579.0969055771,-1587.987453089,-1462.3199907131
gdb_26964,c1nc(c(o1)N)N2CC2,3.16595,1.38205,1.04162,1.4016,73.37,-0.1959,0.0166,0.2125,1125.2116,0.125967,-434.059672,-434.051854,-434.05091,-434.092416,29.298,-1573.628792151,-1582.942908238,-1591.832828241,-1464.053170571
gdb_111119,COC1C2CC1C1CC21,3.45832,1.29916,1.20127,0.9664,81.88,-0.2402,0.0946,0.3348,1137.2726,0.184552,-387.033886,-387.026206,-387.025262,-387.065939,31.198,-2002.917739195,-2016.7630977711,-2028.617997799,-1860.405425223
gdb_74743,CC1=CC2OC1C(=O)O2,2.56066,1.86292,1.4085,3.8638,64.62,-0.2563,-0.0304,0.2259,938.0411,0.113347,-457.789665,-457.782669,-457.781725,-457.821134,27.05,-1577.3430179221,-1586.285021172,-1594.58194517,-1474.065076666
gdb_61816,CC1(CC1)C(O)CC=O,2.87511,0.89266,0.83966,3.4329,79.59,-0.2424,-0.0193,0.2231,1479.04,0.179242,-424.221535,-424.211179,-424.210235,-424.257485,37.571,-1983.9933227731,-1996.1588397561,-2008.0137397841,-1843.670387702
gdb_93231,CC1CCC(=O)N(C)C1,2.73226,1.28197,0.91492,3.753,83.64,-0.2312,0.0338,0.265,1324.0921,0.195426,-404.407636,-404.398225,-404.397281,-404.441778,35.15,-2088.5024366871,-2102.1495024191,-2114.597398452,-1940.3074012111
gdb_42850,O=C1C2OC1C1OCC21,2.78779,1.88995,1.61344,2.9584,63.24,-0.2548,-0.0217,0.2331,860.9522,0.113846,-457.715209,-457.70877,-457.707826,-457.74613,25.352,-1530.6212078181,-1539.9127335811,-1548.2096575791,-1426.99939163
gdb_41093,C1C2CC34CC1C23CO4,2.96772,1.91524,1.75904,1.7105,77.53,-0.2281,0.0595,0.2876,882.2301,0.161492,-385.794781,-385.788287,-385.787343,-385.8251,27.896,-1853.2198196641,-1866.0322984261,-1876.701206444,-1722.9903668581
gdb_53723,C#CC(=O)C#CC(=O)N,3.64599,0.69846,0.64442,3.8279,76.65,-0.2766,-0.0956,0.181,1658.8818,0.07438,-435.453185,-435.443677,-435.442733,-435.489532,31.826,-1354.6130909351,-1359.313133345,-1365.831069328,-1274.400497992
gdb_62670,CC1(O)C2C3CC3(C)C12,2.96424,1.38125,1.18825,1.317,82.83,-0.2411,0.0772,0.3183,1139.7456,0.181294,-387.048424,-387.039591,-387.038646,-387.080971,35.492,-2012.0404650371,-2025.162305736,-2037.016578255,-1869.838140511
gdb_109685,CCC1N(C)C1(C)CO,2.74629,0.97605,0.92913,2.2448,86.04,-0.2206,0.0736,0.2943,1455.8068,0.215034,-405.520951,-405.509783,-405.508839,-405.557073,40.778,-2159.2659991081,-2173.5876370151,-2187.221525058,-1998.94246968
gdb_77185,OC1C(OC1=N)C1CC1,3.39174,1.05984,0.86377,1.8641,74.66,-0.2665,0.0173,0.2837,1336.7216,0.146988,-439.06386,-439.054987,-439.054043,-439.098205,32.344,-1736.789289768,-1747.219116857,-1757.29502887,-1615.207538491
gdb_16204,N=C1OCCC11CN1,3.16139,2.31311,1.52755,2.5689,65.94,-0.2464,0.0162,0.2626,831.8892,0.133262,-379.918918,-379.912103,-379.911159,-379.949956,26.039,-1537.756612657,-1547.700120271,-1556.590667783,-1429.860205161
gdb_115936,OCC1CCC2CC2C1,3.41406,1.05048,0.88847,1.2358,84.89,-0.2571,0.0765,0.3336,1374.9472,0.208172,-388.291574,-388.28277,-388.281826,-388.324928,34.673,-2164.2766584731,-2179.1938024211,-2192.234694459,-2009.2097719381
gdb_32132,Cc1cccc(n1)OC,2.70711,1.42077,0.94268,0.593,83.68,-0.2223,-0.0137,0.2086,1239.8556,0.148487,-402.021819,-402.013279,-402.012335,-402.055256,31.404,-1847.0840366621,-1857.7234517571,-1867.79936377,-1725.1885308851
gdb_29989,Cn1cnc2c1nco2,3.51,1.73881,1.17137,3.039,69.02,-0.2162,-0.0105,0.2058,970.887,0.104319,-432.899193,-432.892353,-432.891409,-432.930832,25.18,-1473.269395254,-1481.420109655,-1489.124037648,-1376.371338001
gdb_11561,CC(CO)CC1CC1,4.645,0.90208,0.85722,1.2783,78.65,-0.2623,0.0778,0.3401,1427.6989,0.199151,-350.191268,-350.181574,-350.18063,-350.226121,35.331,-2005.181791667,-2018.6512723521,-2031.099795894,-1860.182659528
gdb_59805,CC(C)N=C1OCC1N,3.06458,1.00955,0.93384,2.8734,82.23,-0.2417,0.0203,0.262,1395.6184,0.181851,-420.396,-420.385983,-420.385039,-420.431224,36.649,-1932.5965706191,-1944.9741856441,-1956.829085672,-1791.457873848
gdb_41242,C1CC23NC4C(OC24)C13,2.94432,2.11987,1.68893,1.6615,74.45,-0.2252,0.0625,0.2877,855.2982,0.150853,-401.855375,-401.849343,-401.848399,-401.88535,26.455,-1742.638928666,-1754.852136333,-1764.928048346,-1618.5709867311
gdb_109145,C1C(=O)COC(=N1)CO,4.32283,1.02457,0.8443,1.5619,66.98,-0.2512,-0.0434,0.2078,1291.4789,0.123517,-475.043909,-475.035309,-475.034365,-475.078466,30.366,-1587.93662486,-1596.760028909,-1605.649948912,-1479.602843591
gdb_29081,CC1=CNC(=N)C(=O)N1,3.09987,1.41828,0.97901,5.3788,78.64,-0.1952,-0.0255,0.1697,1157.8485,0.126589,-434.134834,-434.126761,-434.125817,-434.167373,30.711,-1620.793623609,-1629.947724901,-1638.837644904,-1511.089362684
gdb_111215,COC1C2CC1C2CO,3.04312,1.01869,0.89028,1.674,80.08,-0.2458,0.0736,0.3194,1389.8599,0.182129,-424.150792,-424.141585,-424.140641,-424.185475,34.107,-1939.6014535861,-1952.4879784101,-1964.342878438,-1798.4834646121
gdb_110998,CC12CC(CO1)C2CO,2.37956,1.53289,1.26323,1.4948,78.26,-0.2346,0.0725,0.3072,1109.6094,0.182928,-424.205558,-424.196878,-424.195933,-424.238597,33.86,-1973.9676114801,-1987.1848335471,-1999.0391060661,-1831.8179977101
gdb_63625,CC1(CN1C2(CC2)C)C,2.61106,1.20204,1.13092,1.1346,90.21,-0.2088,0.0828,0.2916,1286.0815,0.214918,-368.376481,-368.366247,-368.365303,-368.411124,39.644,-2205.285626641,-2220.193985463,-2233.827873506,-2044.290035074
gdb_67767,CC12C=CC3C1N2C3=O,3.11332,1.7396,1.4052,4.0915,72.97,-0.238,-0.0279,0.2101,939.827,0.124451,-400.732684,-400.725579,-400.724635,-400.763857,28.431,-1665.9918418611,-1675.7546268831,-1684.644546886,-1556.0466174801
gdb_103533,COC1(C)C=CCC1=O,2.25507,1.55715,1.26667,3.3687,77.46,-0.2387,-0.0227,0.216,1106.1565,0.156934,-423.041752,-423.032397,-423.031452,-423.076222,34.221,-1871.52049214,-1882.537040144,-1893.205320653,-1743.639805521
gdb_118620,OCCC(NC=O)C#C,1.66482,1.23331,0.76458,2.2999,75.86,-0.2566,0.0166,0.2732,1464.2441,0.144953,-439.065485,-439.055049,-439.054105,-439.101951,36.274,-1737.8089918931,-1747.2580224151,-1757.333934428,-1617.558187205
gdb_129282,N=C1ON=CC(=C1)C#N,3.73267,1.22042,0.91972,1.0501,74.23,-0.2675,-0.1167,0.1509,1142.1237,0.078183,-431.655896,-431.648728,-431.647784,-431.687949,26.144,-1320.940957995,-1327.1087439561,-1333.626679939,-1237.67365124
gdb_76565,CC1C(O)C11COC=N1,2.91809,1.2585,1.21792,1.9632,73.18,-0.2259,0.0229,0.2488,1116.4033,0.147677,-439.079647,-439.071105,-439.07016,-439.112797,31.849,-1746.6957743511,-1757.333306919,-1767.408591423,-1624.364149819
gdb_90774,CC1OCC2C(O)CC12,2.46707,1.5721,1.37284,2.3007,77.14,-0.2494,0.068,0.3173,1065.1043,0.184266,-424.225816,-424.217689,-424.216745,-424.258481,32.511,-1986.6796888021,-2000.2439233461,-2012.098823374,-1844.295386666
gdb_58346,CC(O)C(C=O)C(N)=O,1.79593,1.59749,0.89269,4.6218,69.22,-0.2466,-0.0238,0.2228,1268.4295,0.144859,-476.263475,-476.253314,-476.252369,-476.299438,36.259,-1725.3736460401,-1734.994614028,-1745.069898532,-1604.5511806531
gdb_68762,CC12CC1(O)COC2=O,2.50245,1.72742,1.24304,4.8073,68.25,-0.2599,0.0103,0.2702,1018.7113,0.135207,-458.995832,-458.987381,-458.986437,-459.028575,31.781,-1706.3720460111,-1716.1781291541,-1725.6610451621,-1590.522589449
gdb_85747,CC1NC(C#N)C2OC12,3.2498,1.2668,1.07325,5.6319,72.61,-0.2482,0.0242,0.2724,1141.8676,0.136584,-417.996827,-417.988761,-417.987816,-418.029583,30.395,-1682.79716039,-1692.844834498,-1702.327122997,-1566.851694951
gdb_93043,CC1CC=CC2COC12,2.3287,1.82126,1.21891,1.3662,83.24,-0.2383,0.021,0.2593,1092.5908,0.18474,-387.094092,-387.086058,-387.085114,-387.126505,31.685,-2040.6975460491,-2054.3207664391,-2066.175666467,-1898.4111353171
gdb_59292,CC(O)C1N=CNC1=O,2.63283,1.5012,1.2097,2.0684,68.83,-0.2506,-0.0214,0.2292,1065.5756,0.136372,-455.192568,-455.184038,-455.183094,-455.225989,31.717,-1668.950546796,-1678.706429219,-1688.189345227,-1553.1663511701
gdb_109365,CNC1=NCCOC1=N,2.61716,1.49368,0.99141,0.9268,78.1,-0.2194,-0.0264,0.193,1191.2187,0.149615,-435.291945,-435.283313,-435.282368,-435.325445,31.722,-1719.039570194,-1729.6199994431,-1739.695283947,-1596.567383646
gdb_25616,c1ccn(c1)CCC=O,5.84896,0.71987,0.67889,1.5459,80.05,-0.21,-0.0345,0.1755,1615.8347,0.14783,-401.98739,-401.978687,-401.977743,-402.022624,31.016,-1825.479529301,-1836.016660429,-1846.092572442,-1704.711657197
gdb_25473,O=CC1CC2=NC=CN12,3.55685,1.4153,1.12863,3.8414,72.13,-0.2232,-0.0471,0.1762,1043.6768,0.113789,-416.810249,-416.802899,-416.801955,-416.843222,26.574,-1566.060406102,-1574.780271166,-1583.077195164,-1463.622071888
gdb_95973,CC(=O)C1OCCC1O,2.20019,1.62799,1.12318,2.2058,71.0,-0.2405,-0.0328,0.2077,1133.5913,0.158524,-460.184096,-460.175009,-460.174065,-460.218898,33.12,-1824.1667804731,-1835.35087338,-1846.019781398,-1696.23840317
gdb_103288,COC1(C)C2CC(C)C12,2.36811,1.41251,1.22001,1.1889,85.87,-0.2381,0.0887,0.3267,1201.8841,0.204332,-388.257493,-388.247749,-388.246805,-388.29137,37.306,-2142.8905242441,-2157.2178097321,-2170.25870177,-1988.151824916
gdb_72376,CC12CC=CC1OC=N2,2.36381,2.02771,1.48626,1.5606,75.55,-0.2468,0.0056,0.2524,949.7315,0.149717,-401.984748,-401.977435,-401.976491,-402.016343,29.091,-1823.8216505231,-1835.2310191611,-1845.306931174,-1700.7702731681
gdb_105041,CC1(CC1)C1(CO)CN1,2.62249,1.24369,1.11611,2.9681,81.07,-0.2439,0.0676,0.3115,1226.2751,0.193895,-404.307876,-404.298431,-404.297487,-404.342034,36.648,-2025.9021388471,-2039.5278692731,-2051.975765306,-1877.7171435151
gdb_63909,CC1(C)OC2CC2C=C1,2.90526,1.43773,1.29762,1.1196,84.26,-0.2305,0.0163,0.2468,1105.0846,0.182085,-387.087794,-387.079223,-387.078279,-387.120334,34.421,-2036.745494367,-2050.031742424,-2061.886642452,-1894.538777278
gdb_123798,c1c(n[nH]n1)NC2CC2,5.44205,0.94433,0.83288,1.4692,74.87,-0.2079,0.0071,0.215,1345.9694,0.138899,-414.169319,-414.161471,-414.160527,-414.202574,29.301,-1630.162332979,-1640.34617654,-1649.829092548,-1514.1698043651
gdb_59922,CN(C)CC(=O)CC=O,3.14178,0.77911,0.72955,4.5511,77.82,-0.2338,-0.0315,0.2023,1633.5251,0.166563,-440.29104,-440.280293,-440.279349,-440.328713,36.74,-1879.0041644741,-1890.035145185,-1901.297049208,-1746.139801377
gdb_110460,OCC1C2C3C(O)C1N23,2.75912,1.70974,1.31306,3.2861,69.9,-0.2476,0.0468,0.2944,987.4489,0.149408,-439.011213,-439.003692,-439.002748,-439.042993,29.915,-1703.7528234451,-1715.031042702,-1725.106954715,-1580.5615115831
gdb_107772,CCC12OC3C(C13)C2=O,2.68869,1.72153,1.29176,3.1803,71.48,-0.2268,-0.0024,0.2244,1010.5471,0.134699,-421.780678,-421.772803,-421.771858,-421.813216,30.088,-1708.0368273881,-1718.204983224,-1727.687271723,-1592.314755153
gdb_103425,CCC1(C)C2OC2C1C,2.19425,1.36827,1.29621,1.7031,84.64,-0.2478,0.0863,0.3342,1198.2367,0.203902,-388.26312,-388.253329,-388.252385,-388.297218,37.554,-2146.4215173871,-2160.7193099521,-2173.76020199,-1991.821497548
gdb_118164,CCCC(C)N=COC,2.08468,0.7845,0.60094,2.7684,91.79,-0.2469,0.0237,0.2706,1963.4177,0.214108,-405.555827,-405.544064,-405.54312,-405.594243,40.649,-2181.1510029921,-2195.0992730441,-2208.733161087,-2022.2669792101
gdb_4223,CC#CC(F)(F)F,5.49724,1.37233,1.37232,3.2346,43.99,-0.292,0.0148,0.3068,876.5804,0.061589,-453.655583,-453.648296,-453.647351,-453.689181,23.69,-1011.221968374,-1015.5373477671,-1020.8699192491,-947.8523445001
gdb_4382,c1nc(nc(n1)O)O,4.15023,2.06758,1.38006,2.7202,53.79,-0.281,-0.0412,0.2398,791.4893,0.075665,-430.799201,-430.793428,-430.792483,-430.829182,21.71,-1178.038333425,-1184.191686679,-1190.116626657,-1102.341922755
gdb_25281,c1cc2n(c1)CCC2=O,3.16051,1.68129,1.11263,4.18,80.11,-0.2251,-0.0335,0.1917,1033.8773,0.127763,-400.822538,-400.815614,-400.814669,-400.854292,26.667,-1722.376035547,-1732.252399698,-1741.141692192,-1612.7953938951
gdb_108727,CNC1=CC(=O)C2CC12,3.00011,1.27721,0.96061,6.2322,82.63,-0.2093,-0.0139,0.1954,1229.653,0.148733,-401.976226,-401.967832,-401.966888,-402.009268,31.676,-1818.474018825,-1829.205050234,-1839.280962247,-1696.330646993
gdb_46708,O=C1OCC2C3NC1C23,3.11808,1.79987,1.412,5.0736,67.0,-0.2379,0.0057,0.2436,910.5906,0.127507,-437.867826,-437.861318,-437.860374,-437.898689,26.215,-1614.1188103761,-1624.255590762,-1633.145510765,-1503.723034533
gdb_100029,CC1CC1C(C)(C)CO,2.40888,1.10532,0.96113,1.4027,88.94,-0.261,0.0713,0.3323,1403.8986,0.226731,-389.476293,-389.465161,-389.464217,-389.512406,41.838,-2279.8468735301,-2295.0802820141,-2309.307166062,-2113.1403225541
gdb_9783,CC(C#N)C1(C)CN1,2.90367,1.85461,1.33087,3.3045,71.33,-0.2539,0.025,0.2789,966.2338,0.153213,-343.980459,-343.971753,-343.970809,-344.01357,31.94,-1712.707376875,-1723.241997967,-1733.318537489,-1592.996857436
gdb_58313,CC(C)C(C)OCC#N,2.32838,1.02439,0.84865,3.3198,82.65,-0.2811,0.013,0.2941,1474.896,0.19138,-404.362457,-404.351541,-404.350597,-404.399239,39.055,-2060.1522075761,-2072.8548722631,-2085.302768296,-1913.6137958601
gdb_113754,CC(C=O)C1NC1CO,2.38817,1.01955,0.79896,3.8765,76.1,-0.2517,-0.027,0.2247,1464.0869,0.168746,-440.260339,-440.249999,-440.249055,-440.298116,36.028,-1859.739010665,-1871.025387539,-1882.287291562,-1726.939908504
gdb_32119,CNc1cc(cnc1)O,3.73006,1.11312,0.86362,2.2129,81.53,-0.2,-0.0074,0.1926,1302.933,0.137648,-418.060396,-418.052096,-418.051151,-418.093132,31.547,-1722.687280011,-1732.588117013,-1742.070405512,-1606.729264392
gdb_29487,Cc1coc2c1[nH]cn2,3.39172,1.64816,1.11686,4.4162,73.53,-0.199,0.0077,0.2067,1027.2522,0.115645,-416.850633,-416.843586,-416.842641,-416.881999,27.148,-1591.4017295581,-1600.311729849,-1608.608026338,-1487.954988381
gdb_6201,CC1(O)COC(=N)C1,3.85442,1.56195,1.46939,3.6084,65.33,-0.2569,0.0293,0.2863,920.121,0.142022,-401.023415,-401.015562,-401.014618,-401.055303,29.957,-1615.2577392111,-1625.438445227,-1634.921988744,-1501.261316726
gdb_40730,C1CC1C1OC2CC2O1,3.93823,1.20668,1.15171,0.9129,74.64,-0.2445,0.0906,0.3351,1140.8516,0.159824,-422.98744,-422.979735,-422.978791,-423.020078,30.107,-1837.4392233321,-1849.491161186,-1860.160069204,-1708.408940225
gdb_81106,OC1C2NC1(C=O)C=C2,2.51392,1.71503,1.26711,3.0086,70.28,-0.2411,-0.0393,0.2018,993.5006,0.124711,-437.839134,-437.831715,-437.830771,-437.871099,29.024,-1596.114322148,-1605.679441835,-1614.569361838,-1486.410061223
gdb_25660,CC#Cc1cnc([nH]1)O,6.27713,0.74731,0.67061,2.2054,84.16,-0.1936,0.0056,0.1992,1614.2459,0.113117,-416.836303,-416.827536,-416.826592,-416.872134,30.98,-1582.409525588,-1590.2402103991,-1598.537134397,-1481.7646120961
gdb_34968,C#CC1C2C3CC2N1C3,4.24338,1.37056,1.31547,1.7282,81.47,-0.2272,0.0302,0.2574,1012.475,0.149742,-364.715107,-364.708288,-364.707343,-364.74607,28.543,-1791.295349017,-1803.0153346101,-1813.090619114,-1668.103409646
gdb_104059,CCC1(O)CC2OCC12,2.85908,1.2531,1.15731,1.5193,77.7,-0.2397,0.0656,0.3053,1185.4021,0.181576,-424.190871,-424.181881,-424.180937,-424.22469,34.559,-1964.7513867971,-1977.774081074,-1989.628981102,-1823.091230047
gdb_73531,CC12OCC=C3CC1C23,2.5591,2.13844,1.3866,0.8942,81.38,-0.2241,-0.0151,0.2089,964.295,0.159948,-385.814749,-385.807442,-385.806498,-385.845846,30.348,-1865.7499193761,-1878.052233321,-1888.721141339,-1736.008668572
gdb_77391,CC1C2(C)C3CC2C13C,2.12691,1.92203,1.22421,0.1554,90.44,-0.2706,0.0897,0.3602,1138.899,0.204588,-351.101702,-351.092576,-351.091632,-351.134562,36.196,-2181.806122388,-2196.5218359471,-2209.562727985,-2026.6852700791
gdb_124858,CC1(CC1)c2nc[nH]n2,3.59509,1.31869,1.05108,2.3615,77.56,-0.2361,0.0095,0.2455,1148.8201,0.149739,-398.150449,-398.14243,-398.141485,-398.183629,30.483,-1766.925409493,-1777.891129268,-1787.966413772,-1644.5084437371
gdb_27102,Cc1cc[nH]c1NC=O,3.01383,1.31634,0.92147,2.3861,81.0,-0.1862,0.0014,0.1875,1225.2573,0.137223,-418.078862,-418.070264,-418.06932,-418.112717,31.473,-1734.2748612051,-1743.988700525,-1753.471616533,-1619.019028157
gdb_4366,c1cc(nc(c1)O)N,3.68126,2.00239,1.29815,2.1884,68.54,-0.2028,-0.0027,0.2001,878.8866,0.110275,-378.803059,-378.796514,-378.795569,-378.833388,26.177,-1465.3966673401,-1473.7324968961,-1481.436424889,-1370.426317735
gdb_89501,CC1OC2(C)CCC2=C1,2.85526,1.44216,1.209,1.2034,85.73,-0.2244,0.0097,0.2341,1143.5011,0.181933,-387.076545,-387.067914,-387.06697,-387.109332,34.107,-2029.6866456261,-2042.935243143,-2054.790143171,-1887.63492326
gdb_82612,CC1C2OC3C(O)C3C12,2.44778,1.79191,1.42502,1.8267,74.41,-0.2345,0.0695,0.304,994.1908,0.160306,-422.969184,-422.96146,-422.960516,-423.001155,30.996,-1825.9834190281,-1838.023434211,-1848.692342229,-1696.534587418
gdb_64477,CC1(CCCCOC1)C,2.41519,1.34429,1.1262,1.154,88.2,-0.2421,0.0737,0.3158,1260.2268,0.230175,-389.504072,-389.494495,-389.493551,-389.538007,37.699,-2297.2784460411,-2313.4876310201,-2327.714515068,-2129.2051804631
gdb_15452,O=C1NC=CC1C#C,3.37366,2.01104,1.36789,3.447,65.15,-0.2262,-0.0109,0.2153,856.7659,0.09524,-361.46543,-361.458289,-361.457345,-361.496941,26.627,-1402.478222437,-1409.552131394,-1416.663690891,-1315.243176275
gdb_79901,OC1C2C3CCOC2C13,3.93606,1.36333,1.1834,1.9382,74.25,-0.2365,0.0664,0.3029,1063.6033,0.161652,-422.974834,-422.967669,-422.966725,-423.006046,29.419,-1829.5288448781,-1841.919637592,-1852.58854561,-1699.6037339371
gdb_19718,C1C2C1C1CCC2C1,3.22037,2.34841,2.33503,0.1709,76.14,-0.2535,0.0856,0.3391,761.8176,0.182205,-311.867506,-311.861703,-311.860759,-311.896837,25.989,-1939.036695486,-1953.171335711,-1964.433867243,-1804.1994440931
gdb_33618,C#CC12C3NC1C1C3N21,3.53113,1.67009,1.46064,1.8551,75.26,-0.2329,0.0124,0.2453,903.2725,0.1139,-379.533356,-379.526946,-379.526001,-379.563984,26.424,-1528.9834093281,-1538.2937603611,-1546.59005685,-1425.329590181
gdb_45108,O=C1OC2CC2C2CN12,2.58997,2.05078,1.39343,5.134,67.96,-0.2613,0.0162,0.2775,918.8481,0.126181,-437.875704,-437.868905,-437.867961,-437.90698,26.989,-1619.0623262781,-1629.016501545,-1637.906421548,-1508.925711652
gdb_117400,CN=CNC(=O)CCO,7.16791,0.53691,0.50416,0.7885,80.64,-0.2477,-0.0127,0.235,2148.2672,0.15722,-456.376247,-456.365597,-456.364653,-456.413366,36.227,-1783.868152493,-1794.070821324,-1804.739729342,-1657.033523377
gdb_130849,C#Cc1c(cn[nH]1)C=O,2.27538,1.57992,0.93246,4.5527,77.68,-0.2531,-0.0635,0.1895,1145.1388,0.089823,-415.610317,-415.602642,-415.601698,-415.642814,27.934,-1440.943896628,-1447.6827157791,-1454.793647767,-1351.577829902
gdb_34552,N#CC1=CC2OC3C2C13,4.39382,1.30517,1.19787,4.5243,72.92,-0.2546,-0.0582,0.1964,1001.4879,0.102535,-399.515678,-399.509306,-399.508362,-399.546509,25.403,-1530.161243721,-1538.606887352,-1546.310815345,-1433.372373034
gdb_40264,C1CC12CC=CCOC2,2.74991,1.47012,1.11598,1.2001,84.42,-0.2409,0.0226,0.2635,1157.8252,0.184195,-387.074952,-387.066761,-387.065817,-387.10783,32.356,-2028.687023789,-2042.211725266,-2054.066625294,-1886.692404742
gdb_101786,CCC(O)CCC(C)=O,4.39458,0.6,0.56513,1.2548,83.47,-0.2417,-0.0064,0.2353,2047.8773,0.201817,-425.459088,-425.447532,-425.446587,-425.497345,40.49,-2132.7173483361,-2145.9069600071,-2158.947224536,-1980.471114756
gdb_119956,CCOC1C(O)C1C=O,2.53514,0.99428,0.86318,3.6567,74.57,-0.2403,-0.0178,0.2225,1427.0692,0.156023,-460.138197,-460.128155,-460.12721,-460.174043,35.339,-1795.3647448821,-1805.949566694,-1816.617847203,-1668.0914869751
gdb_100977,CCC(O)C1(O)CC1O,2.48162,1.11819,0.99074,2.6138,74.62,-0.2525,0.0596,0.3121,1327.9212,0.179957,-461.342318,-461.332028,-461.331084,-461.377463,38.698,-1923.1098895571,-1935.316194625,-1947.171094653,-1782.025786069
gdb_9126,CCC(=O)C#CCO,6.98276,0.72936,0.66854,4.5913,73.14,-0.2562,-0.0461,0.2102,1644.2851,0.126965,-383.720964,-383.71116,-383.710215,-383.757346,32.227,-1574.41380591,-1582.482316632,-1591.372236635,-1470.230996676
gdb_109850,COC1C(O)C1OC=N,2.97179,1.18544,1.08498,1.5093,70.28,-0.2346,0.0056,0.2403,1194.2402,0.146052,-476.172645,-476.16342,-476.162476,-476.207172,33.132,-1668.3770035701,-1678.585319982,-1688.661231995,-1546.6534352591
gdb_133516,C(=N)NC(=N)C(F)(F)F,3.37631,1.03195,0.91776,4.7103,54.82,-0.264,-0.0317,0.2323,1208.9061,0.086323,-580.436024,-580.42761,-580.426666,-580.470402,29.596,-1246.761864087,-1253.03507156,-1260.146003548,-1158.0176587801
gdb_42421,C#CC(=O)CN1CCC1,2.95798,1.01657,0.88459,3.0106,79.64,-0.225,-0.0573,0.1677,1359.5609,0.145707,-401.892874,-401.883667,-401.882723,-401.928282,32.819,-1766.169888657,-1776.3907552491,-1786.466667262,-1645.511203119
gdb_107268,CCC12OC1C1CC2O1,3.32057,1.38852,1.27243,0.3294,73.52,-0.2358,0.0726,0.3084,1075.3258,0.159584,-422.969264,-422.961622,-422.960678,-423.001479,30.343,-1826.0336197481,-1838.125090669,-1848.793998687,-1696.737900334
gdb_70839,OC12CC3(O)C1COC23,2.50285,1.93339,1.41898,2.3103,67.25,-0.2202,0.0663,0.2865,936.4972,0.135807,-458.912017,-458.904344,-458.9034,-458.943646,30.42,-1653.7773791761,-1664.071664321,-1673.554580329,-1537.228877588
gdb_9395,COCCC(O)C#N,5.63369,0.81608,0.73931,3.7689,66.33,-0.2658,0.0091,0.2749,1484.3179,0.140041,-400.992632,-400.983142,-400.982198,-401.027698,32.098,-1595.9411296641,-1605.094603447,-1614.578146964,-1483.9389307811
gdb_124070,c1c(onn1)C2COC2,5.08517,1.01807,0.96783,3.4771,67.84,-0.2643,-0.0466,0.2177,1190.5656,0.11328,-453.895393,-453.888011,-453.887067,-453.928522,26.3,-1482.8131796351,-1491.5123369021,-1499.8092609001,-1380.216713153
gdb_11866,C1CC12CC(=O)C=C2,5.0836,1.51873,1.29879,3.8465,73.52,-0.2342,-0.0424,0.1918,938.2426,0.131287,-346.630415,-346.623568,-346.622624,-346.661571,26.635,-1654.2693462321,-1664.194028576,-1673.0845760879,-1547.063198636
gdb_1494,CCNC(=O)C#C,6.26275,1.44102,1.27609,3.6583,62.42,-0.2566,-0.0238,0.2328,937.9822,0.111771,-324.573795,-324.5657,-324.564756,-324.607477,27.757,-1373.983666256,-1381.346856862,-1389.052039873,-1283.867098766
gdb_38619,C1C2OC3C4OCC12C34,2.77378,2.24829,1.66351,1.9691,69.92,-0.2162,0.0798,0.2959,842.4451,0.138536,-421.764016,-421.757886,-421.756942,-421.794159,26.084,-1697.5812724301,-1708.844431471,-1718.327347479,-1580.35631614
gdb_41816,C1CC2CCCCC1O2,2.22581,1.86917,1.4002,1.3187,83.27,-0.2382,0.0709,0.3091,1059.8081,0.210757,-388.320009,-388.312368,-388.311423,-388.351829,31.573,-2182.1198768881,-2197.7668138031,-2210.807078332,-2026.0903915471
gdb_4962,Cc1cccnc1N,3.26158,2.29419,1.35977,2.061,75.39,-0.2079,-0.0057,0.2022,884.4759,0.133242,-342.860405,-342.853315,-342.85237,-342.89126,27.728,-1637.7150313031,-1647.4866014511,-1656.376521454,-1529.9598133321
gdb_120784,OCCN1CC1C1CN1,3.89581,0.77972,0.72288,1.4758,80.97,-0.2339,0.07,0.304,1614.1846,0.18288,-420.335259,-420.32592,-420.324976,-420.370441,34.447,-1894.48104645,-1907.284112577,-1919.139012605,-1753.3159943011
gdb_21878,OC1=NC=NNC1=N,3.4199,2.47872,1.43711,1.2274,61.57,-0.2223,-0.0532,0.1691,779.8732,0.086936,-410.852385,-410.8462,-410.845256,-410.882759,23.507,-1199.140833586,-1205.924205876,-1212.442769368,-1116.95346982
gdb_13099,OC1CCC1OC=O,3.73855,1.44956,1.17542,3.5846,62.17,-0.2702,0.0013,0.2715,1012.6171,0.129457,-420.883123,-420.875098,-420.874153,-420.916769,28.503,-1539.4941850781,-1548.678406802,-1557.568326805,-1433.338487548
gdb_49683,O=CC1C2OCC(=O)C12,2.66353,1.34114,1.16956,2.9217,67.17,-0.2545,-0.0488,0.2057,1072.0348,0.111482,-457.766483,-457.758741,-457.757797,-457.799418,28.179,-1562.7961042841,-1571.26998582,-1579.566909818,-1460.438091222
gdb_91018,CC1CC2C3CC3(C)C12,2.53592,1.63466,1.1861,0.2184,89.33,-0.242,0.0865,0.3285,1148.2148,0.206621,-351.122823,-351.114233,-351.113289,-351.155563,34.631,-2195.059739977,-2210.1117983601,-2223.152690398,-2039.863586588
gdb_129773,c1c(c2n(n1)CCC2)N,3.12231,1.56614,1.07038,3.0443,79.56,-0.1867,0.036,0.2226,1107.5165,0.152027,-398.156385,-398.148632,-398.147688,-398.188714,29.506,-1770.650302917,-1781.7829400861,-1791.858852099,-1647.699327002
gdb_42392,C1CC1CC(=O)N2CC2,3.76193,0.87622,0.80932,2.6994,80.47,-0.2443,0.006,0.2503,1494.5408,0.170263,-403.133443,-403.12422,-403.123276,-403.169134,33.343,-1916.7864813641,-1928.7744133001,-1940.036317323,-1782.9344191011
gdb_72884,CC12CCC1C1(CC1)O2,2.84376,1.50497,1.20896,1.4987,82.73,-0.2203,0.0786,0.2989,1124.1969,0.181608,-387.053082,-387.044604,-387.04366,-387.085968,33.663,-2014.9634019591,-2028.3080083531,-2040.162908381,-1872.9738029841
gdb_16393,CC1C2CC(O2)C1O,3.10899,2.28537,1.75852,1.9217,66.3,-0.2439,0.0771,0.321,815.0821,0.155268,-384.919366,-384.912359,-384.911415,-384.950202,28.077,-1698.5702266141,-1710.170985497,-1720.247525019,-1577.536290694
gdb_47351,N=C1COCC(N1)C#N,2.52706,1.44669,1.14177,4.2944,71.12,-0.2565,-0.0016,0.2549,1087.8324,0.126672,-434.077002,-434.069121,-434.068177,-434.109851,29.366,-1584.503523121,-1593.778106141,-1602.668026144,-1474.993789986
gdb_21266,COc1c[nH]nc1N,3.4422,1.90705,1.23869,2.7156,64.07,-0.1859,0.039,0.2249,935.8905,0.12011,-395.980703,-395.972683,-395.971739,-396.013046,28.899,-1427.923084878,-1436.221263894,-1444.518815401,-1327.222950594
gdb_104744,CCC1(CC)OC1C#C,2.64166,1.13439,0.92159,1.6686,85.78,-0.2562,0.0218,0.2779,1362.1464,0.179111,-387.045901,-387.035489,-387.034545,-387.081388,38.235,-2010.4572598301,-2022.5882638181,-2034.443163846,-1870.0998117641
gdb_8062,CC12CC(O1)C2CO,3.60981,1.56969,1.33689,1.6009,68.13,-0.2348,0.0683,0.303,977.5789,0.152605,-384.87054,-384.8625,-384.861555,-384.902861,30.357,-1667.9314721801,-1678.8840142661,-1688.959926279,-1547.829387125
gdb_114945,OCC1CC(C=O)=CN1,4.12188,0.89613,0.81048,5.1152,79.98,-0.2059,-0.0272,0.1788,1403.2633,0.148272,-439.1077,-439.098909,-439.097965,-439.141635,32.163,-1764.2992843281,-1774.7805671551,-1784.856479168,-1642.460254361
gdb_118176,CC(CCO)CC(C)=O,3.89144,0.61933,0.58499,1.3495,83.03,-0.2432,-0.0094,0.2338,1966.2439,0.201824,-425.450685,-425.439017,-425.438073,-425.488978,40.525,-2127.4443902091,-2140.563720872,-2153.60461291,-1975.220746953
gdb_17292,CC12COC1C1NC21,3.126,2.47899,1.8878,3.069,67.13,-0.2286,0.0635,0.2921,774.7343,0.142823,-363.780866,-363.774173,-363.773229,-363.811251,26.831,-1599.7319115331,-1610.641155498,-1620.124699015,-1485.048366693
gdb_50272,O=CC1CC2OC12C#N,2.42973,1.39238,1.03297,4.4852,68.07,-0.2637,-0.0493,0.2145,1121.6102,0.09937,-436.657135,-436.649208,-436.648264,-436.690383,28.379,-1482.2509315711,-1489.7201711981,-1497.424099191,-1386.7227264651
gdb_55033,NC(=O)C1NC1C1CC1,3.18795,1.068,0.86937,4.3329,76.73,-0.2314,0.0249,0.2563,1340.0984,0.159494,-419.192896,-419.183692,-419.182748,-419.229111,33.932,-1805.489602597,-1816.600276951,-1827.269184969,-1678.343729017
gdb_1042,CCc1[nH]ccn1,6.73652,1.9268,1.67619,3.4175,62.81,-0.2142,0.0354,0.2496,770.3793,0.127282,-304.746925,-304.740221,-304.739277,-304.778331,24.253,-1470.353360931,-1479.4779693001,-1487.776148316,-1372.071018824
gdb_9537,OCC1(O)CCC1=O,2.89882,1.93119,1.53155,2.2531,60.92,-0.234,-0.0377,0.1963,876.3436,0.128937,-420.8768,-420.868642,-420.867698,-420.910148,29.827,-1535.5264456711,-1544.627208698,-1553.51775621,-1429.183750459
gdb_87508,CC1CC11C2OC1C=C2,3.45377,1.38318,1.27541,1.7518,79.33,-0.2281,0.0009,0.2291,1070.6285,0.159138,-385.819223,-385.811552,-385.810607,-385.851064,30.971,-1868.5573946421,-1880.6312953111,-1891.29957582,-1739.2830105341
gdb_90084,OC1CC23CC(C2)OC13,3.08897,1.64251,1.47015,2.6448,75.36,-0.235,0.0668,0.3018,962.5167,0.160809,-422.951251,-422.944139,-422.943194,-422.982278,29.792,-1814.7303001311,-1827.1543508221,-1837.822631331,-1684.689100025
gdb_60439,CC(O)CCOC(C)=O,4.53987,0.60418,0.55789,2.8441,77.03,-0.2616,0.0232,0.2848,2014.8641,0.178849,-461.406574,-461.39531,-461.394366,-461.445062,38.499,-1963.4311078611,-1975.026219163,-1986.881119191,-1824.4447669601
gdb_54117,CC1(C2CCC12)C(N)=O,3.24817,1.27745,1.07455,3.1687,79.73,-0.2403,0.0347,0.275,1180.068,0.171093,-403.158749,-403.149707,-403.148763,-403.19243,34.643,-1932.6662241181,-1944.7677351831,-1956.029639206,-1797.5528687651
gdb_19426,C1CC11CCC2OC12,3.89233,1.91822,1.60879,1.8271,71.01,-0.255,0.0936,0.3486,855.7473,0.15547,-347.78719,-347.780484,-347.779539,-347.817803,27.083,-1752.3044497931,-1764.0947163941,-1774.170628407,-1631.3866030381
gdb_3263,C1COCCC=C1,3.36273,3.28831,1.81274,0.9605,65.78,-0.2326,0.0203,0.2529,722.748,0.150653,-309.720734,-309.714274,-309.713329,-309.75101,24.77,-1614.450762637,-1625.506216199,-1634.989759716,-1502.4485637541
gdb_95857,CC1COCC(O1)C#C,2.3813,1.43453,1.13073,0.3474,77.28,-0.24,0.0368,0.2768,1161.7528,0.158492,-422.988959,-422.980201,-422.979257,-423.022138,33.46,-1838.3924095031,-1849.7835803801,-1860.452488398,-1709.701608765
gdb_48246,C1CC(C1)N(C=O)C=O,2.39536,1.21227,0.92356,3.4533,74.65,-0.2632,-0.0386,0.2247,1290.407,0.147879,-439.120516,-439.111882,-439.110938,-439.154487,31.224,-1772.341439672,-1782.921241412,-1792.997153425,-1650.525000029
gdb_35185,C#CC1CC11CN2CC12,3.40271,1.19778,1.08433,1.1431,82.78,-0.2255,0.0432,0.2686,1164.274,0.146999,-364.712175,-364.704127,-364.703183,-364.744743,31.651,-1789.4554926291,-1800.4042696611,-1810.480181674,-1667.2707052031
gdb_1453,COC(=O)CC=O,7.58711,1.33223,1.21832,2.9146,51.96,-0.2593,-0.0321,0.2272,939.3653,0.099054,-381.630205,-381.622324,-381.621379,-381.663568,25.402,-1284.976534678,-1291.584831957,-1298.696391454,-1201.141332278
gdb_15749,N=COC(=O)C1CC1,6.73526,1.05928,0.98568,1.5379,66.34,-0.2743,-0.0232,0.251,1171.2058,0.118424,-399.82256,-399.814682,-399.813737,-399.855623,27.557,-1489.56203893,-1497.949951733,-1506.246875731,-1389.673901292
gdb_86801,OC1CC(CC#N)C=C1,4.81836,0.82587,0.75264,2.6301,78.05,-0.2628,-0.0034,0.2594,1467.3225,0.148195,-401.973631,-401.964951,-401.964006,-402.007821,32.077,-1816.8456329701,-1827.3971968051,-1837.472481309,-1695.42264147
gdb_11922,CC12CC1(CO2)C#C,3.38415,1.77935,1.49476,0.9789,72.77,-0.2284,0.032,0.2604,897.5668,0.128458,-346.535479,-346.527669,-346.526725,-346.567229,29.743,-1594.6961518081,-1604.0165429851,-1612.907090497,-1487.8627445581
gdb_100833,CCC(C)C(O)CC=O,3.62304,0.73126,0.64493,3.0139,83.39,-0.2479,-0.0163,0.2316,1781.761,0.201982,-425.442574,-425.431216,-425.430272,-425.4798,40.333,-2122.3546647101,-2135.6685231631,-2148.709415201,-1969.4614693511
gdb_51751,O=CCC1CCC1C#N,2.69335,1.0647,0.84598,3.6059,77.02,-0.2604,-0.035,0.2254,1346.587,0.146984,-401.962839,-401.953801,-401.952857,-401.998043,31.903,-1810.073555842,-1820.400471455,-1830.476383468,-1689.286858468
gdb_6849,CC1(O)CCC=CC1,3.25444,1.84098,1.5621,1.2336,75.69,-0.2343,0.0345,0.2688,924.7099,0.17742,-349.029265,-349.021193,-349.020249,-349.060888,32.084,-1903.866071054,-1916.576265849,-1927.838797381,-1770.211046617
gdb_94763,OC1CCC2(NC12)C#C,3.86462,1.15053,1.00754,1.5852,78.72,-0.2344,0.0315,0.2659,1190.6441,0.148198,-401.902635,-401.894361,-401.893417,-401.935258,32.559,-1772.295004006,-1783.101336495,-1793.177248508,-1649.8887059031
gdb_67979,CC12OC(=N)C3C1CC23,3.09172,1.73819,1.2919,3.183,77.55,-0.2516,0.0233,0.275,996.3226,0.149354,-401.928208,-401.921149,-401.920205,-401.95932,28.981,-1788.342291663,-1799.911047587,-1809.9869596,-1664.987827461
gdb_121206,OCCC1OCC1C#N,2.49075,1.01034,0.78016,2.8487,72.4,-0.2672,0.0125,0.2797,1440.8112,0.147003,-439.070627,-439.061206,-439.060262,-439.10624,32.779,-1741.0356431711,-1751.1215953281,-1761.197507341,-1620.249573306
gdb_77587,CC1C2(C)NC2C11CO1,2.66838,1.41548,1.20117,1.7576,79.61,-0.2285,0.069,0.2975,1138.0964,0.169545,-403.087088,-403.078249,-403.077304,-403.120121,34.094,-1887.698301669,-1899.9271970611,-1911.188473575,-1752.178320484
gdb_102757,COC(CN1CC1)C=O,2.31681,1.09883,0.7887,2.3273,77.2,-0.2363,-0.0326,0.2037,1459.2364,0.167766,-440.241251,-440.231124,-440.23018,-440.277745,35.094,-1847.761118873,-1859.1811551641,-1870.443059187,-1714.156922665
gdb_1612,CN(C)C(=O)C=O,3.92544,2.37994,1.50974,2.6207,56.89,-0.2511,-0.0741,0.177,780.1238,0.111467,-361.740208,-361.732024,-361.73108,-361.773557,26.746,-1341.73346871,-1349.040183506,-1356.745366517,-1251.151917051
gdb_130715,C#Cc1cn[nH]c(=O)n1,3.72678,1.28137,0.95352,4.2751,74.27,-0.2641,-0.1022,0.1619,1114.9105,0.078356,-431.659548,-431.652347,-431.651402,-431.691563,26.556,-1323.232620863,-1329.3796990271,-1335.897007501,-1239.941468766
gdb_19644,CCC12C3C4C1N4C23,4.99431,1.69623,1.59951,2.0932,70.28,-0.209,0.0687,0.2777,865.6929,0.142018,-326.603764,-326.596898,-326.595954,-326.634852,26.647,-1625.2746653781,-1636.0759777951,-1645.559521312,-1511.2882830371
gdb_54256,CC(=O)C1(CCCC1)C,2.18736,1.35351,1.31917,2.4984,84.55,-0.2379,-0.0094,0.2285,1189.366,0.205244,-388.334627,-388.324724,-388.32378,-388.370566,36.924,-2191.2928034501,-2205.520315007,-2218.561207045,-2037.84802768
gdb_73336,CC12CCC3C(N13)C2=O,2.40992,1.90708,1.55422,2.754,75.15,-0.2382,-0.0141,0.2241,947.5832,0.148796,-401.94884,-401.941299,-401.940355,-401.980566,29.642,-1801.2890573511,-1812.5553539371,-1822.63126595,-1678.3198836751
gdb_49596,O=CC1C2NC2C2CN12,2.82207,1.74934,1.38953,4.3901,71.18,-0.2297,-0.0181,0.2115,950.3543,0.137268,-417.954727,-417.947545,-417.946601,-417.986478,28.089,-1656.37903149,-1666.981423554,-1676.464339562,-1539.802919506
gdb_129795,C1CNc2c1n[nH]c2N,3.15237,1.56343,1.07097,2.223,75.78,-0.1833,0.0352,0.2185,1088.26,0.140405,-414.191134,-414.183348,-414.182404,-414.223197,29.915,-1643.851441814,-1654.0741909331,-1663.557106941,-1527.110922472
gdb_95241,CC1CCC2OC2CC1,2.63555,1.36816,1.04624,1.6984,84.84,-0.2566,0.0779,0.3344,1243.8617,0.207835,-388.297358,-388.288753,-388.287809,-388.330305,34.176,-2167.906170529,-2182.9481887681,-2195.989080806,-2012.5838878311
gdb_59512,CC(O)C1CN1CC=O,3.41289,0.8109,0.71632,4.0657,77.14,-0.2404,-0.0195,0.2209,1597.9243,0.167526,-440.254388,-440.244178,-440.243233,-440.290509,36.312,-1856.0047046061,-1867.37265765,-1878.633934164,-1722.166447541
gdb_112353,NC1=CC(=O)CC1CO,3.21658,1.14507,0.88582,6.1846,78.0,-0.2128,-0.0049,0.2079,1272.2969,0.148654,-439.13223,-439.123501,-439.122557,-439.165742,33.195,-1779.692080098,-1790.212268483,-1800.288180496,-1657.587613824
gdb_88887,OC1CC1N=C1CCO1,4.55206,0.85234,0.77677,4.0661,78.65,-0.2271,0.0148,0.2419,1479.3041,0.147332,-439.056888,-439.048385,-439.047441,-439.090825,31.555,-1732.4142970201,-1743.0763024391,-1753.152214452,-1610.576522071
gdb_26538,Cc1c(ocnc1=O)N,2.38087,1.88653,1.06025,6.5127,71.07,-0.2274,-0.0295,0.1979,1058.6771,0.113122,-454.00513,-453.996897,-453.995953,-454.038057,30.32,-1551.6741347681,-1559.839281876,-1568.136205874,-1448.950911468
gdb_111807,COC1C2CCC1OC2,2.84512,1.39953,1.33903,1.0628,77.31,-0.2326,0.079,0.3116,1092.694,0.184788,-424.226189,-424.218137,-424.217193,-424.25881,31.351,-1986.913749659,-2000.525047378,-2012.379947406,-1844.501837127
gdb_17398,CC1CC11CC2CC12,4.01139,1.54499,1.49456,0.1814,79.17,-0.2357,0.0994,0.3351,969.9671,0.177354,-311.827924,-311.820274,-311.81933,-311.8595,30.338,-1914.198634248,-1927.17426535,-1938.436796882,-1780.7701405601
gdb_66400,CC12C(OC1=O)C2C#N,2.34419,1.55833,1.29399,6.2999,66.71,-0.2959,-0.0294,0.2665,1016.8226,0.099847,-436.692831,-436.684829,-436.683885,-436.725634,28.832,-1504.6504928351,-1512.072669287,-1519.77659728,-1408.843046224
gdb_47378,O=C1CNCC(O1)C#C,2.54292,1.44215,1.16874,3.8235,70.28,-0.2328,0.0037,0.2365,1080.6378,0.124721,-437.871686,-437.863556,-437.862611,-437.90484,30.374,-1616.5409951161,-1625.659955904,-1634.549248398,-1507.582842392
gdb_128890,N#CC1CC2=CC=NN12,4.17777,1.28026,1.059,4.4098,73.26,-0.2563,-0.0098,0.2464,1074.3091,0.103659,-395.71802,-395.711063,-395.710119,-395.750099,25.615,-1496.2575599601,-1504.3354833171,-1512.03941131,-1399.891630339
gdb_49485,O=CC1C2CC(C=O)N12,2.3383,1.8739,1.44995,3.9695,70.26,-0.2432,-0.0474,0.1958,942.3823,0.122731,-437.84087,-437.832906,-437.831962,-437.873482,29.205,-1597.2036777721,-1606.426805054,-1615.316725057,-1487.9054151701
gdb_133044,CNc1ccc(cn1)F,5.02661,0.97496,0.82232,2.7811,77.46,-0.201,-0.0205,0.1804,1319.7644,0.125269,-442.09097,-442.082994,-442.08205,-442.123704,29.82,-1645.312910275,-1654.528507449,-1663.418427452,-1536.126344275
gdb_53974,CC(=O)C(C)(C)CC=O,2.87192,1.01246,0.93183,2.8008,79.46,-0.2464,-0.029,0.2174,1360.1031,0.177684,-424.261199,-424.250196,-424.249252,-424.298149,38.916,-2008.882839749,-2020.6423584091,-2032.497258437,-1869.1874136781
gdb_56057,CC(=O)NC=NCC#N,3.896,0.75207,0.63532,5.5032,76.3,-0.2653,-0.028,0.2373,1680.5995,0.122775,-434.118106,-434.108342,-434.107398,-434.154328,32.936,-1610.296653057,-1618.38963663,-1627.279556633,-1502.903507779
gdb_13049,N=COC1COC1=N,4.27446,1.41347,1.12103,2.6113,61.28,-0.2671,-0.0028,0.2643,1008.973,0.107062,-415.839949,-415.832363,-415.831419,-415.872874,26.192,-1351.869621587,-1359.551586765,-1367.256142267,-1258.272261674
gdb_75336,CC1=CCC2NC2C1=O,2.59827,1.66341,1.14392,3.4674,79.37,-0.2341,-0.0427,0.1915,1089.1858,0.148959,-401.966635,-401.958645,-401.957701,-401.99913,30.67,-1812.455580006,-1823.440125051,-1833.516037064,-1689.968960751
gdb_13664,CC1CN1CCC#C,5.27081,0.91803,0.8358,1.4412,78.51,-0.2281,0.0578,0.2859,1388.186,0.163412,-327.863488,-327.854374,-327.85343,-327.897631,33.096,-1787.91119298,-1799.078970653,-1809.74850618,-1662.470888862
gdb_40982,C1OC2(OCC=C2)C=C1,4.06745,1.30422,1.29196,1.3861,76.5,-0.249,0.0013,0.2503,1041.8919,0.136801,-421.836029,-421.82879,-421.827846,-421.867888,28.229,-1742.7700780471,-1753.3373296071,-1762.8202456151,-1626.621927201
gdb_126941,CCNc1nc(no1)O,6.56644,0.81122,0.73299,4.8418,68.94,-0.2263,0.0209,0.2472,1507.1684,0.124819,-471.216739,-471.208082,-471.207138,-471.250903,31.005,-1535.5138954911,-1544.300904018,-1553.190824021,-1426.573313019
gdb_107157,OCC12CC1C1(CN1)C2,4.14642,0.99664,0.93245,2.2544,80.17,-0.2387,0.0739,0.3126,1313.1221,0.171286,-403.084144,-403.075575,-403.074631,-403.117407,33.254,-1885.850915173,-1898.2492379951,-1909.511142018,-1750.475261058
gdb_120753,CCCC1CN1C1CC1,3.30717,0.80826,0.71859,1.2346,90.42,-0.208,0.0895,0.2975,1706.0494,0.216763,-368.367531,-368.357501,-368.356557,-368.403361,37.428,-2199.669421091,-2214.7057917491,-2228.339679792,-2039.4186827071
gdb_73137,OC12CCC1CC1OC21,2.3947,1.81152,1.59953,0.8651,73.36,-0.2483,0.0728,0.3212,953.5636,0.160217,-423.007957,-423.00043,-422.999486,-423.039456,30.668,-1850.313825485,-1862.4774599411,-1873.146367959,-1720.5688096271
gdb_6191,CC1(CNC(=O)O1)C,3.71105,1.65412,1.53546,4.8916,64.15,-0.2585,0.0564,0.3149,904.8072,0.14247,-401.067372,-401.059529,-401.058585,-401.099254,29.588,-1642.841152324,-1653.0281334301,-1662.511676947,-1528.840964785
gdb_34809,N#CC1C2NC1C1NC21,4.1246,1.32521,1.24531,6.6687,72.66,-0.2568,0.033,0.2898,1008.0178,0.127863,-396.86536,-396.858823,-396.857879,-396.896233,26.575,-1588.372116106,-1598.490698731,-1607.380618734,-1477.878448859
gdb_99788,CC#CC(C)(CO)C#C,1.95876,1.06476,0.97768,2.1757,86.49,-0.2517,0.0333,0.285,1410.8636,0.154717,-385.827448,-385.81626,-385.815316,-385.864796,39.309,-1873.7186561671,-1883.5856076831,-1894.254515701,-1747.8999641221
gdb_124944,Cc1cnn(c1C)C=O,3.28121,1.27562,0.92913,5.1482,79.7,-0.2466,-0.0436,0.203,1227.7026,0.135679,-418.056556,-418.047657,-418.046713,-418.090854,31.429,-1720.277645451,-1729.8026045621,-1739.2855205701,-1605.29979889
gdb_120926,CC12NC1CC2CCO,3.19637,0.8853,0.8025,2.356,82.95,-0.2203,0.0782,0.2985,1522.8299,0.193641,-404.303322,-404.293616,-404.292672,-404.338111,36.246,-2023.044462861,-2036.506413438,-2048.954309471,-1875.2554257081
gdb_69207,CC12CC1C(=N)OC2=O,2.67814,1.66181,1.1989,2.8836,71.28,-0.2749,-0.0228,0.252,1032.3511,0.124812,-437.937223,-437.929476,-437.928532,-437.969383,29.502,-1657.6660524491,-1667.0253491841,-1675.9152691871,-1548.0841557791
gdb_99806,CC(=O)C(O)(CO)C#N,2.09634,1.34915,1.17861,3.2012,65.73,-0.2709,-0.0444,0.2265,1140.3829,0.120608,-475.040673,-475.030682,-475.029738,-475.076611,35.022,-1585.9060057361,-1593.8565447661,-1602.7464647691,-1478.438814396
gdb_117841,CCCC(C)(CO)CO,2.42127,0.92144,0.82688,2.3171,84.99,-0.251,0.06,0.3109,1578.0455,0.227027,-426.625733,-426.614271,-426.613327,-426.66198,42.458,-2236.9459657271,-2251.9716687321,-2266.1985527801,-2070.0674772851
gdb_23282,CC1=CC2OC1C2=NO,3.21792,1.21302,1.11531,1.9133,74.45,-0.2307,-0.0051,0.2256,1144.0102,0.123002,-437.786126,-437.778085,-437.77714,-437.818737,30.506,-1562.8513250761,-1572.026134165,-1580.915426659,-1453.552434965
gdb_109876,COC1C(C)C2OC12C,2.20776,1.55762,1.07228,2.5945,79.31,-0.2383,0.0798,0.3181,1216.2032,0.179716,-424.185776,-424.175929,-424.174985,-424.220271,36.027,-1961.554228442,-1974.0391475061,-1985.894047534,-1820.3182677761
gdb_132251,c1cnc(cc1F)C#N,3.52769,1.20718,0.8994,4.6734,70.71,-0.2903,-0.0729,0.2175,1145.16,0.079062,-439.702302,-439.695574,-439.69463,-439.733789,25.046,-1402.105482091,-1408.5499995211,-1415.067935504,-1318.878335912
gdb_57840,CN(C)C(=N)C(=O)C=O,2.22774,1.34434,1.13381,2.1291,74.19,-0.2297,-0.1063,0.1234,1168.737,0.13249,-455.146989,-455.136615,-455.135671,-455.183413,34.673,-1640.349314085,-1648.948069912,-1658.43098592,-1526.449527986
gdb_9273,COC(C)CCC#N,4.3503,0.92065,0.79526,5.118,73.25,-0.2674,0.0415,0.3089,1423.3077,0.163513,-365.078063,-365.068356,-365.067412,-365.113248,33.504,-1785.883083892,-1796.678121219,-1807.347656746,-1660.84062048
gdb_1007,C#Cc1cnc[nH]1,9.56141,1.96898,1.63275,3.156,62.39,-0.2202,-0.0122,0.208,695.7367,0.080209,-302.306196,-302.300429,-302.299484,-302.335569,21.461,-1194.477186698,-1200.6355600241,-1206.561127511,-1121.6610423381
gdb_89179,CC1CC2(C)C1C2(C)O,2.37736,1.34768,1.13053,1.2333,86.62,-0.2348,0.0747,0.3095,1246.0413,0.203606,-388.27166,-388.261667,-388.260723,-388.305419,38.922,-2151.7804442471,-2165.9514799941,-2178.992372032,-1996.967698857
gdb_20144,O=C1C2C3C2C2C3C12,4.37136,2.4624,2.02214,3.4248,62.99,-0.2208,-0.0111,0.2097,676.3528,0.109232,-345.371935,-345.366667,-345.365723,-345.401072,22.102,-1492.413439826,-1501.551853393,-1509.256408895,-1397.3113133311
gdb_72361,OC12CC=CC1C=CC2,2.39051,1.87963,1.43011,1.3465,80.06,-0.2355,0.0177,0.2532,986.6487,0.160705,-385.911107,-385.90351,-385.902566,-385.943159,30.765,-1926.2154315981,-1938.335767933,-1949.004675951,-1797.073451889
gdb_59641,CC(C)C1CCC(C)O1,3.01568,1.02683,0.81565,1.1739,89.5,-0.246,0.0841,0.3301,1528.4211,0.228383,-389.520439,-389.510024,-389.50908,-389.556431,38.801,-2307.5488858441,-2323.2322182811,-2337.459102329,-2140.766406279
gdb_101910,CC(=O)C(CO)C1CC1,1.90378,1.29456,0.93708,1.9353,79.01,-0.2392,-0.0151,0.2241,1353.0356,0.18029,-424.227554,-424.217218,-424.216274,-424.263904,37.075,-1987.7702994441,-1999.948366607,-2011.803266635,-1847.6983679731
gdb_40306,C1OC1C#CC1CCC1,6.40691,0.59221,0.56911,2.174,88.48,-0.2425,0.025,0.2675,1957.3372,0.158923,-385.825141,-385.816146,-385.815202,-385.861544,32.193,-1872.270992904,-1883.5140716571,-1894.182979675,-1745.8593048541
gdb_36607,N#CCOC12CN(C1)C2,5.53407,0.81774,0.80437,3.0252,74.56,-0.2607,0.0059,0.2666,1415.7997,0.136306,-417.923916,-417.915865,-417.914921,-417.957879,29.431,-1637.0448516911,-1647.101938434,-1656.584854442,-1521.856789615
gdb_118839,CCC1OC1(C)COC,3.33585,0.77479,0.73648,1.3076,83.89,-0.2572,0.079,0.3363,1713.4838,0.202208,-425.407242,-425.396087,-425.395143,-425.444262,39.291,-2100.1835167221,-2113.6247595021,-2126.66565154,-1947.161054509
gdb_112181,CCC1OC(=N)C1(C)O,2.44016,1.24063,1.02479,1.77,76.89,-0.2643,0.0216,0.286,1275.7582,0.168628,-440.294137,-440.284108,-440.283164,-440.328984,36.641,-1880.947559847,-1892.42909202,-1903.690996043,-1746.309856316
gdb_54849,CC(=O)N1C2CCCC12,2.60337,1.50322,1.36009,3.4201,78.79,-0.2379,0.0174,0.2553,1066.9148,0.171856,-403.175069,-403.166493,-403.165548,-403.208741,32.097,-1942.907170998,-1955.301101257,-1966.562377771,-1807.788168064
gdb_118642,CCCC(CCC)C#N,2.78271,0.71124,0.59393,3.7872,90.75,-0.3077,0.0356,0.3433,1987.2695,0.215972,-368.450438,-368.439091,-368.438147,-368.487823,39.982,-2251.6943097541,-2265.9042510591,-2279.538139102,-2092.4193478651
gdb_102695,CCC(CO)CCC=O,2.13335,0.7598,0.59017,3.7525,83.89,-0.2445,-0.0155,0.229,1898.2981,0.20254,-425.436651,-425.425146,-425.424202,-425.4751,39.675,-2118.6379289031,-2131.859543533,-2144.900435571,-1966.512177051
gdb_69871,CC12NC1C1NC21C#N,2.7354,1.66377,1.19498,3.8709,74.84,-0.2248,0.0029,0.2278,1022.8461,0.123991,-396.836432,-396.828616,-396.827672,-396.868536,30.237,-1570.219535754,-1579.5355343681,-1588.425454371,-1460.498332086
gdb_47765,O=C1CCCOC1C#C,2.03389,1.70492,1.23252,3.005,74.03,-0.237,-0.0307,0.2064,1072.7167,0.135508,-421.809145,-421.80083,-421.799886,-421.842214,31.33,-1725.9001260911,-1735.792177967,-1745.275093975,-1610.5112611351
gdb_21776,c1(=O)c(=O)[nH]nn[nH]1,3.40533,2.49348,1.43946,2.5137,52.69,-0.2785,-0.0712,0.2073,748.997,0.06201,-446.771472,-446.765389,-446.764445,-446.801977,21.957,-1012.03396502,-1017.103610231,-1022.436181713,-943.043743033
gdb_101097,CC(CO)C12CC(C1)O2,3.21202,1.0841,0.96061,1.6424,78.48,-0.2351,0.0728,0.3079,1301.9903,0.181338,-424.157305,-424.148112,-424.147168,-424.191433,34.912,-1943.6884197031,-1956.5837296531,-1968.438629681,-1802.222163234
gdb_44518,O=C1OC2C3NC2C3O1,4.72471,1.47573,1.29042,4.4738,61.21,-0.2707,0.0261,0.2967,923.6949,0.103535,-473.793667,-473.787722,-473.786777,-473.824102,23.812,-1431.2501375961,-1439.9624725521,-1447.665773036,-1333.700726001
gdb_82503,OC1C2CC3(O)CN2C13,2.71025,1.77893,1.45084,2.4019,70.5,-0.2279,0.0578,0.2857,946.7799,0.149192,-439.024333,-439.017088,-439.016144,-439.055492,29.987,-1711.9857415251,-1723.4371532661,-1733.513065279,-1588.404746574
gdb_58042,CC(O)C(C#N)N(C)C,1.84305,1.43855,1.09397,4.284,79.58,-0.23,0.0315,0.2615,1254.9944,0.180026,-420.402176,-420.39123,-420.390286,-420.437919,39.101,-1936.472066203,-1948.2667253671,-1960.121625395,-1795.6590466031
gdb_97370,CN=COC(C)C(C)O,3.39109,0.7413,0.64278,2.8928,84.08,-0.2458,0.0269,0.2726,1800.5595,0.190135,-441.485605,-441.474256,-441.473312,-441.522784,40.067,-2000.7528331451,-2013.183158926,-2025.631054959,-1854.20751883
gdb_68607,OC12CC(CC1)C21CC1,2.2791,1.83747,1.48476,1.3087,82.15,-0.2483,0.0755,0.3238,1015.0352,0.183856,-387.066993,-387.059017,-387.058073,-387.098799,32.879,-2023.6926796581,-2037.3522955701,-2049.207195598,-1881.0253709631
gdb_51224,O=CCC12CN3CC1C23,4.25277,1.01715,0.9955,2.3886,75.94,-0.2316,-0.0265,0.2051,1230.6392,0.147469,-401.87478,-401.867,-401.866056,-401.908029,29.406,-1754.815740811,-1765.9320627461,-1776.007974759,-1632.802263342
gdb_12430,C1C=CC(=O)OC=N1,3.80699,2.09647,1.42466,2.9288,61.56,-0.2699,-0.0614,0.2084,814.8254,0.09654,-398.628726,-398.622061,-398.621117,-398.660215,23.976,-1368.272079338,-1375.64405507,-1382.755614567,-1280.767204306
gdb_119439,CCCC12CC1C(=O)O2,4.14518,0.87865,0.79961,4.44,76.76,-0.2714,0.0049,0.2763,1479.0724,0.158187,-423.036347,-423.027494,-423.02655,-423.070608,32.711,-1868.1288059951,-1879.4603635171,-1890.129271535,-1740.1169699951
gdb_72375,CC12CC=CC1CC=C2,2.26495,1.89184,1.42001,0.1062,87.63,-0.2354,0.0277,0.2631,1033.4206,0.184552,-349.986974,-349.979136,-349.978192,-350.019112,31.862,-2110.15588975,-2123.9027294131,-2135.757629441,-1967.9529377151
gdb_62514,CC1(O)C(C=O)C1(C)O,1.95998,1.3046,1.13235,2.3115,75.44,-0.2402,-0.0186,0.2216,1213.7602,0.154267,-460.152399,-460.142052,-460.141108,-460.186959,38.28,-1804.2766277001,-1814.6700592671,-1825.338967285,-1676.1963932191
gdb_21612,NC1=NC(=N)NN=N1,4.14471,2.06875,1.37997,2.8626,62.1,-0.2339,-0.0702,0.1637,811.7272,0.086373,-407.016376,-407.009576,-407.008631,-407.047486,24.781,-1141.171552166,-1147.568378912,-1154.086314895,-1059.085844858
gdb_55377,CC(=O)C1CCC=C1C,2.40378,1.36592,1.02917,2.5636,85.46,-0.2282,-0.012,0.2162,1254.8924,0.1815,-387.135371,-387.1258,-387.124856,-387.170206,35.188,-2066.6004900601,-2079.2592291171,-2091.114129145,-1925.833906126
gdb_16124,N#CC12CNCC1N2,4.5886,1.66485,1.45702,5.3264,65.68,-0.2515,0.0205,0.272,859.9931,0.122066,-358.829883,-358.823287,-358.822342,-358.860526,25.36,-1469.958030261,-1479.150409602,-1487.4473336,-1368.447154349
gdb_113215,CCC1CC1(C)C1CO1,3.33188,0.91162,0.81139,1.8583,86.31,-0.2556,0.088,0.3437,1527.9215,0.203903,-388.261567,-388.251389,-388.250445,-388.297213,37.617,-2145.4469959101,-2159.5019424921,-2172.54283453,-1991.8183600031
gdb_43737,C1COCC12CC(=O)C2,4.12334,1.03685,1.00871,2.59,75.26,-0.2451,-0.0238,0.2213,1227.8687,0.159117,-423.037513,-423.029247,-423.028303,-423.071606,30.955,-1868.8604814891,-1880.5603867941,-1891.229294812,-1740.7432239771
gdb_73880,C1C(=C(C(=O)N1)C=O)N,2.1956,1.7263,0.97348,9.0453,73.22,-0.2272,-0.0443,0.1829,1129.9911,0.112561,-454.007395,-453.99865,-453.997706,-454.040883,31.267,-1553.095442653,-1560.939305153,-1569.236229151,-1450.724251902
gdb_15065,OCC(C#N)C1CN1,3.22561,1.52669,1.16656,1.9796,64.29,-0.2617,0.0152,0.2769,1020.3437,0.13076,-379.897425,-379.889092,-379.888148,-379.930672,29.47,-1524.26956172,-1533.260510672,-1542.151058184,-1417.759321605
gdb_120303,CCCC1C2OCC12O,3.23178,0.90232,0.81184,1.1194,79.23,-0.2245,0.0627,0.2872,1513.5151,0.181038,-424.178252,-424.168779,-424.167835,-424.21298,35.375,-1956.8328507261,-1969.552458156,-1981.4073581841,-1815.7430996571
gdb_87480,OC1CC11C2OC1C2=O,3.73438,1.23522,1.10917,4.1241,67.16,-0.2574,-0.0111,0.2463,1080.9447,0.110416,-457.663309,-457.655559,-457.654615,-457.69566,29.403,-1498.0534907181,-1506.5223521821,-1514.81927618,-1395.3290124
gdb_57361,CC(C)(C)C1(CC1)C#N,2.04812,1.54374,1.19679,4.0731,85.8,-0.2821,0.0381,0.3202,1180.7289,0.192314,-367.228173,-367.218082,-367.217138,-367.262626,38.673,-2112.5636417831,-2125.7846289041,-2138.232524937,-1964.8197852781
gdb_96596,CC1OCCOCCO1,2.40194,1.54505,1.08876,1.36,75.7,-0.2316,0.0911,0.3227,1174.7126,0.183193,-461.351595,-461.342929,-461.341985,-461.384598,33.531,-1928.9312905501,-1942.156670234,-1954.011570262,-1786.5030627841
gdb_69311,CC12CC1C(C)(C)C=C2,2.81705,1.31908,1.2559,0.1918,91.02,-0.2238,0.0239,0.2476,1187.5318,0.204962,-351.167314,-351.158027,-351.157082,-351.200281,37.204,-2222.978242896,-2237.5929275061,-2250.633192035,-2067.9245340501
gdb_19722,C1CC2CC1C1OC21,3.76142,2.31552,2.11661,1.9265,68.78,-0.2537,0.0899,0.3436,736.9413,0.158024,-347.802569,-347.796883,-347.795939,-347.831949,24.498,-1761.9549107041,-1774.385236485,-1784.461776007,-1640.2633453521
gdb_100255,CCC(C)(OC)C#CC,2.17921,0.99682,0.87726,0.932,91.22,-0.2398,0.0528,0.2925,1542.7074,0.201135,-388.262509,-388.250499,-388.249555,-388.300809,41.894,-2146.0381093881,-2158.943459482,-2171.98435152,-1994.0748823671
gdb_72225,CC12CC3CCC1(C)C23,2.39566,1.85939,1.30017,0.2013,88.99,-0.2404,0.0893,0.3298,1090.688,0.20718,-351.153027,-351.144608,-351.143664,-351.185199,34.391,-2214.0130218131,-2229.1723842351,-2242.213276273,-2058.4604433121
gdb_1599,NC(C#C)C(N)=O,3.97842,2.31601,1.53133,3.4126,55.87,-0.2409,0.0186,0.2595,758.8159,0.100878,-340.624424,-340.616608,-340.615664,-340.656319,28.107,-1257.149648073,-1263.798733437,-1270.910920443,-1172.289095967
gdb_40332,C1NC1C12C3C4C3N1C24,4.44678,1.28968,1.26267,0.7881,74.87,-0.2102,0.0642,0.2744,1037.4976,0.136888,-380.709833,-380.702908,-380.701964,-380.741583,27.434,-1639.381695207,-1650.145984593,-1659.628900601,-1523.060979386
gdb_85545,OC1CC(=N)OC2CC12,2.54077,1.59781,1.09124,1.9802,73.38,-0.2471,0.0224,0.2695,1099.3371,0.149075,-439.081517,-439.073631,-439.072687,-439.113929,30.929,-1747.8692161811,-1758.918394653,-1768.994306666,-1625.074490007
gdb_109016,CC12CC1N=C(CO)O2,4.05778,1.11178,0.97618,3.2908,72.73,-0.2488,0.0146,0.2634,1238.8654,0.146998,-439.088227,-439.079622,-439.078677,-439.121524,32.155,-1752.0798015711,-1762.677801072,-1772.7530855761,-1629.8404208621
gdb_25367,c1cc([nH]c1C=O)C#N,6.05752,0.89792,0.782,0.8325,81.26,-0.2541,-0.08,0.174,1324.4523,0.090801,-415.675917,-415.668418,-415.667474,-415.708284,27.084,-1482.1084870281,-1488.957747763,-1496.0686797511,-1392.660844132
gdb_66033,CC1(OCC1C#N)C#C,2.59713,1.26961,1.13548,2.661,75.6,-0.2741,-0.005,0.2691,1134.2166,0.12194,-400.708272,-400.69925,-400.698306,-400.742421,32.723,-1650.6730921531,-1659.232942422,-1668.122862425,-1542.595334556
gdb_52822,CC#CC1(C)CCC1=O,2.43871,1.00905,0.98791,2.6096,85.92,-0.2273,-0.0216,0.2057,1387.772,0.156005,-385.881841,-385.871525,-385.870581,-385.919331,35.86,-1907.8507532041,-1918.2648925681,-1928.933800586,-1782.1211674371
gdb_39615,C1C=CC#CCOC=N1,2.72023,1.77179,1.18614,0.9587,78.43,-0.2358,-0.0309,0.205,1010.0533,0.125524,-400.698836,-400.691272,-400.690327,-400.73056,29.097,-1644.751917229,-1654.2266756201,-1663.115968114,-1535.1524503071
gdb_119460,CC1OC2(CCO)CC12,4.3611,0.82666,0.7746,1.0246,79.45,-0.2297,0.0785,0.3082,1543.8338,0.180892,-424.185634,-424.176031,-424.175087,-424.220394,35.625,-1961.4651221641,-1974.1031534241,-1985.958053452,-1820.395451383
gdb_21679,c1c(=O)onc(n1)N,5.81676,1.69007,1.31139,4.5473,56.46,-0.249,-0.1017,0.1474,833.8634,0.072729,-430.71364,-430.707162,-430.706217,-430.744343,23.949,-1124.348035876,-1130.058995285,-1135.983935263,-1049.104686704
gdb_126476,CCc1c(con1)C#N,1.98262,1.74757,0.9904,1.2656,73.1,-0.2831,-0.0491,0.234,1150.249,0.113134,-416.82697,-416.818834,-416.81789,-416.860409,29.077,-1576.5529840911,-1584.779627081,-1593.076551079,-1474.4070690711
gdb_42905,O=C1N2CC2C11COC1,2.97015,1.50913,1.24064,3.4523,68.27,-0.2513,-0.0251,0.2262,1015.6552,0.124432,-437.831736,-437.824198,-437.823254,-437.864308,27.851,-1591.472010566,-1600.962456682,-1609.852376685,-1482.148647604
gdb_117786,CCOC(C)(CO)C#N,2.43631,1.04665,0.91758,2.6335,76.08,-0.2817,0.0135,0.2952,1397.4174,0.167647,-440.29097,-440.280158,-440.279214,-440.326982,38.299,-1878.9602388441,-1889.9504314701,-1901.212335493,-1745.053583298
gdb_17885,OC1C2CC1N=CO2,4.05197,2.08291,1.8677,2.4472,59.77,-0.244,0.0133,0.2572,741.5895,0.121192,-399.78125,-399.775078,-399.774134,-399.811154,24.69,-1463.6396421401,-1473.098085297,-1481.395636804,-1361.7692035711
gdb_16394,OC1C2CC(C2)C1O,3.15391,2.24834,1.77273,2.0725,66.28,-0.2566,0.0634,0.32,804.0037,0.156129,-384.925074,-384.918222,-384.917278,-384.955719,27.908,-1702.1520479861,-1713.850070764,-1723.926610286,-1580.998257847
gdb_102806,CCC(CC=O)C(C)O,2.13408,1.02157,0.77083,3.2883,82.68,-0.2457,-0.0165,0.2292,1545.7912,0.20222,-425.440942,-425.42967,-425.428726,-425.478271,40.211,-2121.3305700221,-2134.6983942491,-2147.739286287,-1968.5020080901
gdb_91881,CC1CC2OC2C(=O)N1,2.40655,1.63428,1.06194,4.7088,72.34,-0.2431,0.0021,0.2453,1129.8534,0.148995,-439.110067,-439.102039,-439.101094,-439.142757,30.747,-1765.7845981311,-1776.744670325,-1786.819954829,-1643.1643194591
gdb_19417,C1CC11C=CC2NC12,4.10094,2.0019,1.62767,1.4807,74.22,-0.2226,0.0149,0.2376,828.51,0.144224,-326.69004,-326.683606,-326.682662,-326.720275,26.411,-1679.4136318621,-1690.4860281671,-1699.969571684,-1564.8919843441
gdb_53958,CC([NH3+])(C1CN1)C([O-])=O,2.45629,1.26454,1.17885,4.6691,70.79,-0.2463,0.0154,0.2617,1158.3485,0.159147,-456.346849,-456.337513,-456.336568,-456.381114,34.996,-1765.4206429111,-1776.4478585681,-1787.1161390771,-1636.7951031091
gdb_120654,CCCC1NC11COC1,4.54261,0.72473,0.68287,2.0146,83.55,-0.2412,0.0619,0.3031,1735.8436,0.193598,-404.303429,-404.293781,-404.292837,-404.338749,35.158,-2023.111606324,-2036.6099524231,-2049.057848456,-1875.65577645
gdb_113563,CCC1CC11CCC=C1,3.93829,0.92955,0.85734,0.2053,93.52,-0.2148,0.0309,0.2457,1478.6728,0.20637,-351.163882,-351.154663,-351.153719,-351.198216,35.341,-2220.824632008,-2235.4819872301,-2248.522879268,-2066.6287279651
gdb_75400,CC1=CCC=CCC1=O,2.46595,1.59165,1.04192,3.158,84.01,-0.2293,-0.0449,0.1844,1166.4226,0.159429,-385.925537,-385.916938,-385.915994,-385.958959,32.535,-1935.2703864681,-1946.7619587851,-1957.430866803,-1806.9880940891
gdb_51463,O=COC1C2CC=CC12,3.0848,1.28777,1.19245,3.8615,73.38,-0.2423,-0.0047,0.2376,1089.922,0.136403,-421.839004,-421.831322,-421.830377,-421.871756,28.889,-1744.636917322,-1754.926182395,-1764.408470894,-1629.049132013
gdb_121148,CCCC1CCC11CC1,2.95446,0.8962,0.75952,0.1845,93.72,-0.2592,0.0887,0.3479,1642.1228,0.228701,-352.341125,-352.331153,-352.330209,-352.376456,37.83,-2331.703589781,-2347.6655362141,-2361.892420262,-2164.7623504391
gdb_65144,CC1(CC1)C1CC(=O)N1,3.4979,1.08419,0.96167,3.7517,79.61,-0.247,0.0326,0.2796,1281.5419,0.170553,-403.164592,-403.155709,-403.154765,-403.198267,34.079,-1936.3327592051,-1948.5340442011,-1959.795948224,-1801.2156387981
gdb_38933,C1C2OC3CCCN1C23,2.70316,2.00361,1.41454,1.0713,77.3,-0.2022,0.0628,0.265,962.4563,0.174515,-403.1097,-403.102799,-403.101855,-403.141144,28.361,-1901.887535177,-1915.332543011,-1926.594447034,-1765.370442191
gdb_95183,CC1NCC2OC2C1=O,2.47471,1.70917,1.17282,3.5647,72.43,-0.2283,-0.0338,0.1945,1068.0549,0.148179,-439.080379,-439.07234,-439.071396,-439.113109,30.793,-1747.155110939,-1758.108280534,-1768.184192547,-1624.559932627
gdb_126224,CCc1c(c(n[nH]1)O)N,2.97948,1.20846,0.92386,1.2166,75.07,-0.2093,0.0326,0.2419,1276.2555,0.148454,-435.29013,-435.280452,-435.279508,-435.32562,34.572,-1717.900641359,-1727.8246961941,-1737.9006082071,-1596.677197721
gdb_127727,Cc1c(nnn1C)C=O,3.35077,1.2501,0.92097,7.5788,75.69,-0.249,-0.0452,0.2038,1218.8483,0.123437,-434.084542,-434.075664,-434.07472,-434.118601,30.618,-1589.234940981,-1597.883897528,-1606.773817531,-1480.484493736
gdb_32091,CCc1cc(cnc1)C,2.94533,1.15094,0.89087,2.4696,89.75,-0.2429,-0.0182,0.2247,1372.9404,0.172061,-366.088499,-366.079443,-366.078499,-366.123498,32.988,-2025.259569631,-2037.3529230791,-2048.614827102,-1891.229294812
gdb_122495,CCOCC1CN1C=O,2.17417,1.28668,0.97761,4.2707,76.95,-0.2436,0.0164,0.26,1294.1649,0.169112,-440.26642,-440.256539,-440.255595,-440.302436,34.565,-1863.5548928941,-1875.129296399,-1886.391200422,-1729.650747384
gdb_49597,O=CC1C2NC2C2NC12,2.99656,1.49568,1.20297,4.3396,72.08,-0.2282,-0.0118,0.2164,1034.5212,0.137627,-417.957306,-417.950007,-417.949063,-417.989537,28.354,-1657.9973772011,-1668.526350712,-1678.00926672,-1541.722469537
gdb_6204,CC1=CC(CC1)(C)C,3.46913,1.44068,1.33375,0.3163,84.79,-0.2254,0.0342,0.2596,1089.8623,0.199577,-313.102844,-313.093851,-313.092907,-313.135706,34.601,-2086.370788614,-2100.280780617,-2112.729304159,-1940.3783097281
gdb_13432,CC1C(O)C1CC#N,3.82602,1.24704,1.11388,5.466,68.79,-0.2666,0.0442,0.3107,1098.6239,0.141195,-363.860645,-363.851879,-363.850934,-363.894469,31.205,-1649.793952044,-1659.402369852,-1668.88528586,-1537.268410655
gdb_420,CC1CNC1=O,5.09171,3.88977,2.43681,3.5654,50.52,-0.2452,0.0373,0.2825,539.0137,0.108515,-286.517094,-286.510925,-286.509981,-286.54679,21.625,-1242.251329395,-1249.933922082,-1257.046736597,-1158.760629436
gdb_10613,CCC1(CO)OC1C,2.4804,1.73284,1.20424,2.0534,70.83,-0.2549,0.0802,0.3351,1079.8625,0.174833,-386.127997,-386.118463,-386.117519,-386.162224,34.516,-1829.1454368791,-1840.9375860071,-1852.2001175391,-1696.868422206
gdb_62851,CC1(C)C2CC1C(=O)O2,2.83107,1.5839,1.36482,4.4051,74.69,-0.2593,0.0146,0.2738,1020.9368,0.15959,-423.048505,-423.040493,-423.039549,-423.08059,31.729,-1875.7580604171,-1887.6173530081,-1898.2862610261,-1746.3807648331
gdb_124617,CC(C)N1N=NNC1=N,2.6455,1.37719,1.12995,0.9086,75.23,-0.2129,-0.0135,0.1994,1150.9266,0.147625,-431.428423,-431.419286,-431.418342,-431.463124,33.153,-1643.805633657,-1654.068543352,-1664.144455365,-1521.726895252
gdb_37847,C1C2C3CC4C1C2CC34,2.48697,2.48335,1.9076,0.1932,83.71,-0.267,0.0887,0.3557,858.2247,0.188646,-349.940969,-349.935316,-349.934371,-349.970443,26.578,-2081.287338205,-2096.4052850331,-2108.259557552,-1937.412702194
gdb_119847,CCOC1=NCC2OC12,4.60834,0.95994,0.84469,1.7737,74.0,-0.2443,0.0104,0.2547,1389.2692,0.14776,-439.077545,-439.069264,-439.06832,-439.111029,30.588,-1745.376750433,-1756.17806285,-1766.2539748631,-1623.254713907
gdb_46323,O=C1CCC11COCO1,3.07477,1.35194,1.20868,2.2262,68.85,-0.2384,-0.0347,0.2037,1072.2089,0.135745,-458.963198,-458.955229,-458.954284,-458.99663,29.186,-1685.8939173051,-1696.0024597861,-1705.484748285,-1570.4768144441
gdb_41568,C1OC2C1C1OC=NC21,3.09378,1.87339,1.73043,2.8494,66.31,-0.2425,0.0151,0.2577,841.5036,0.12716,-437.851177,-437.84491,-437.843965,-437.882032,24.871,-1603.6714130351,-1613.9594230901,-1622.8487155841,-1493.2706171201
gdb_57505,CC(C)(C)NC(=O)C#C,3.01343,0.98909,0.89219,3.5794,83.99,-0.2553,-0.0233,0.232,1402.5348,0.16727,-403.154797,-403.144187,-403.143243,-403.189998,39.304,-1930.18630855,-1941.303885503,-1952.565789526,-1796.026766877
gdb_126877,CCN=c1[nH]c(no1)O,5.43351,0.87935,0.8085,2.8972,70.49,-0.2158,0.0302,0.246,1408.6489,0.123804,-471.197137,-471.188322,-471.187378,-471.231986,31.614,-1523.213464073,-1531.9013261781,-1540.7912461811,-1414.702725266
gdb_126679,CCN(C)c1ccn[nH]1,3.01305,1.22765,0.98127,3.7883,82.16,-0.1877,0.0448,0.2325,1261.7351,0.172221,-399.339483,-399.330168,-399.329224,-399.374147,34.084,-1885.203325885,-1897.1328994841,-1908.394803507,-1750.346621713
gdb_18366,CC1OCC2CCC12,3.22748,2.10392,1.55147,1.3647,73.95,-0.2463,0.0788,0.3251,898.257,0.178954,-349.007216,-348.999788,-348.998844,-349.039025,28.874,-1890.0301251131,-1903.144435704,-1914.406967236,-1756.49181735
gdb_57951,CN(C)C(=O)OC(C)=N,3.20822,1.01625,0.89957,3.2131,75.69,-0.242,0.0151,0.2571,1389.9481,0.156472,-456.388888,-456.378097,-456.377153,-456.426575,36.295,-1791.8004937621,-1801.914683824,-1812.5835918421,-1665.322289758
gdb_62792,CC1(O)C2CC(C)(O)C12,2.89292,1.28297,1.15102,2.1293,78.99,-0.2385,0.0706,0.3091,1178.5664,0.179784,-424.19674,-424.187217,-424.186272,-424.229884,37.748,-1968.434237118,-1981.1224690981,-1992.976741617,-1826.3505117931
gdb_3271,C1CCOCOC1,3.54136,3.19403,1.92369,0.9991,60.36,-0.2472,0.096,0.3432,698.7796,0.150839,-346.855968,-346.849566,-346.848622,-346.885991,24.553,-1562.6354619801,-1573.726683555,-1583.210854581,-1450.218479648
gdb_45527,O=C1CN2CCC=CC12,3.24296,1.45274,1.09968,2.3494,78.03,-0.2227,-0.024,0.1987,1094.914,0.148938,-401.947831,-401.940308,-401.939363,-401.980323,29.215,-1800.65590077,-1811.9334925181,-1822.008777022,-1678.167398988
gdb_119159,CCCC1(CN1)C1CO1,3.02422,0.96005,0.80593,2.4598,82.43,-0.2403,0.0725,0.3128,1510.2624,0.1935,-404.300751,-404.291021,-404.290076,-404.336036,35.843,-2021.431137222,-2034.8780275831,-2047.325296107,-1873.953344533
gdb_127310,Cn1ccc(n1)CC#N,5.15029,0.89627,0.81529,5.2568,76.44,-0.2515,0.0066,0.2582,1382.1099,0.12548,-396.969649,-396.961044,-396.9601,-397.005169,29.816,-1653.814402207,-1662.6352962201,-1671.525216223,-1546.2367692831
gdb_9452,NC1(COC1=O)C#C,2.93109,1.79964,1.68796,2.68,59.97,-0.2507,-0.0128,0.2379,835.2427,0.094382,-398.571638,-398.563907,-398.562963,-398.603673,27.899,-1332.448845546,-1339.151896684,-1346.263456181,-1245.286590428
gdb_50843,N=C(CC1CN1)NC=O,3.7183,0.90629,0.75196,4.1863,75.07,-0.2512,-0.0232,0.228,1467.9694,0.148923,-435.26783,-435.258945,-435.258001,-435.302256,32.055,-1703.907190659,-1714.328860131,-1724.404772144,-1582.016077445
gdb_121145,COCC1COC1(C)C,3.09309,0.88809,0.82644,2.1131,82.69,-0.2397,0.0782,0.3178,1545.9853,0.202975,-425.405643,-425.394964,-425.394019,-425.442143,38.264,-2099.1801298311,-2112.920066895,-2125.960331424,-1945.8313629381
gdb_115430,COC1COC(C1)C#N,4.72576,0.9151,0.85387,5.2746,73.33,-0.2688,0.0174,0.2862,1364.2796,0.147375,-439.08695,-439.07797,-439.077026,-439.122003,31.695,-1751.2784725781,-1761.641156204,-1771.717068217,-1630.140997673
gdb_90442,CC1CC2C(C)CC=C12,2.77975,1.32081,1.11877,0.3709,91.98,-0.2203,0.0274,0.2476,1233.7213,0.206815,-351.150467,-351.141703,-351.140759,-351.183509,34.851,-2212.406598773,-2227.3494705901,-2240.390362628,-2057.3999531021
gdb_112433,CCC1OC(=N)OC1C,2.42905,1.34242,0.95991,4.429,76.73,-0.2496,0.0581,0.3077,1281.9106,0.170916,-440.322686,-440.313572,-440.312628,-440.356751,33.862,-1898.862314288,-1910.918017196,-1922.1799212191,-1763.733898719
gdb_130856,C#Cc1cc([nH]n1)C=O,7.39799,0.88227,0.78826,1.7704,79.37,-0.2486,-0.0734,0.1753,1331.5803,0.089741,-415.610098,-415.602466,-415.601522,-415.642465,27.868,-1440.806472157,-1447.5722741951,-1454.683206183,-1351.3588292611
gdb_28739,c1c([nH]c(n1)NC=O)N,3.53124,1.1967,0.89611,1.0345,73.27,-0.1879,-0.0053,0.1826,1217.4114,0.115292,-450.190922,-450.182874,-450.18193,-450.223725,29.719,-1507.385177057,-1515.6657858211,-1523.962709819,-1404.223952475
gdb_65220,CC1(CO1)C1CN=CO1,3.51877,1.19833,1.15758,1.9587,71.1,-0.2515,0.0187,0.2702,1123.4972,0.147662,-439.078986,-439.070651,-439.069707,-439.112645,30.686,-1746.2809909021,-1757.048417833,-1767.124329846,-1624.268768451
gdb_51418,O=CNC1C2C=CC1O2,3.97232,1.1215,1.03776,4.1585,70.48,-0.2498,-0.02,0.2298,1151.9298,0.125262,-437.855447,-437.848136,-437.847191,-437.887995,28.0,-1606.3508764651,-1615.9837671241,-1624.873059618,-1497.012453287
gdb_104207,CC1(CO)COC11CC1,2.60796,1.24579,1.19682,2.0847,78.28,-0.2244,0.0677,0.2921,1184.3487,0.180436,-424.187218,-424.177581,-424.176637,-424.221576,36.196,-1962.45909642,-1975.075792374,-1986.9306924021,-1821.137167021
gdb_22252,CC(C)C(=NO)C(=O)N,1.7156,1.59287,1.00856,3.2577,76.34,-0.2484,-0.0378,0.2106,1251.2244,0.157028,-456.347492,-456.336926,-456.335982,-456.383697,38.015,-1765.824131198,-1776.079510785,-1786.7484188031,-1638.4159588561
gdb_29503,c1c[nH]c2c1[nH]cc2O,3.2766,1.65985,1.10174,1.0086,74.66,-0.1651,0.0389,0.2039,1019.7861,0.114751,-416.844242,-416.836228,-416.835284,-416.877296,29.943,-1587.391319539,-1595.694518627,-1603.991442625,-1485.0038135541
gdb_61439,NC(=O)CC([NH3+])C([O-])=O,3.21806,0.94491,0.77325,4.1093,65.21,-0.2472,0.0067,0.2539,1409.0436,0.136335,-492.353202,-492.343728,-492.342783,-492.38865,33.881,-1633.0739747391,-1642.236861157,-1651.719149656,-1518.305716184
gdb_108585,CCC12OCOC1C2C,2.41331,1.44998,1.1887,1.2187,78.07,-0.2402,0.0839,0.3241,1170.1292,0.181655,-424.213209,-424.203913,-424.202969,-424.24736,34.366,-1978.7686828391,-1991.599359362,-2003.45425939,-1837.316859077
gdb_64908,OC1(CC1(O)C#N)C#C,2.0541,1.72828,1.11575,3.337,69.24,-0.2591,-0.0067,0.2525,1064.859,0.096891,-436.629661,-436.620545,-436.619601,-436.6631,33.771,-1465.0107493051,-1471.733880731,-1479.437808724,-1369.602398418
gdb_19781,O=C1C2NC2C2NC12,3.25634,2.59599,1.74211,3.9737,60.98,-0.2221,-0.0334,0.1887,738.3068,0.10927,-378.671129,-378.665153,-378.664209,-378.701117,23.69,-1382.60940497,-1391.302287147,-1399.006842649,-1287.425074796
gdb_45176,O=C1CC2CC3C2CC13,2.74333,1.83829,1.58108,3.1275,77.86,-0.2321,-0.0084,0.2236,928.1023,0.162459,-385.892183,-385.885595,-385.884651,-385.922926,27.927,-1914.340451282,-1927.0939441981,-1937.762852216,-1784.377062292
gdb_49546,O=CC1C2OC1C2C=O,2.78323,1.27699,0.97903,3.5967,66.94,-0.2443,-0.0525,0.1919,1159.8888,0.110059,-457.692362,-457.684411,-457.683467,-457.725695,28.491,-1516.2845096951,-1524.6272418501,-1532.9241658481,-1414.176245215
gdb_103723,NC1(CC1(O)CO)C#N,2.40161,1.33436,1.00617,4.2372,69.9,-0.2426,0.0219,0.2645,1184.7618,0.134068,-455.122148,-455.112305,-455.111361,-455.156614,35.787,-1624.761363016,-1633.693326122,-1643.17624213,-1509.632914295
gdb_2115,C1C=CC(=O)C1=O,3.83508,3.46633,1.84132,4.9769,53.59,-0.2347,-0.0951,0.1396,628.4655,0.078667,-343.291812,-343.286071,-343.285127,-343.321538,20.753,-1209.650354318,-1215.825042878,-1221.751237874,-1137.159887129
gdb_7241,NC(=O)C(=N)OC=O,3.90125,1.54944,1.12948,4.4655,54.95,-0.2812,-0.0651,0.2162,958.5144,0.082688,-451.850836,-451.842965,-451.842021,-451.883821,27.252,-1222.368079221,-1228.093471337,-1234.612034829,-1141.923307948
gdb_2415,OC1C2NC1C2O,5.10426,2.40526,2.01687,3.1725,53.66,-0.2506,0.0629,0.3135,652.7021,0.114538,-361.630982,-361.625006,-361.624062,-361.660456,23.537,-1273.193170676,-1281.885425344,-1289.590608355,-1180.180021642
gdb_70774,CC12NC3(C#N)C1OC23,3.88079,1.34898,1.13449,4.5894,71.31,-0.2625,-0.0056,0.2569,1051.6263,0.111768,-416.705493,-416.697987,-416.697042,-416.737364,28.697,-1500.325073298,-1508.947046958,-1517.243343447,-1397.195224166
gdb_49225,C1CC12CC=C(C2)C=O,3.72964,1.04043,0.88368,3.3653,84.51,-0.2478,-0.0532,0.1946,1327.2708,0.159318,-385.907583,-385.89933,-385.898386,-385.941032,31.412,-1924.004089882,-1935.7127803131,-1946.381688331,-1795.738740246
gdb_12461,C1CN=COC(=O)N1,3.75477,2.02535,1.4045,3.8218,59.74,-0.2561,-0.0036,0.2525,836.7466,0.10938,-415.898909,-415.892026,-415.891082,-415.930509,25.019,-1388.867552227,-1396.990656232,-1404.695211734,-1294.438742889
gdb_58398,CC(O)C(NC=O)C#C,1.94785,1.33611,0.8858,4.1,75.97,-0.2562,0.0126,0.2688,1315.1601,0.144512,-439.073334,-439.063038,-439.062094,-439.109305,36.731,-1742.734310034,-1752.271191816,-1762.347103829,-1622.172888391
gdb_120537,COCC1CC(C1)C=O,4.98249,0.65019,0.62811,3.0576,81.46,-0.2458,-0.0223,0.2235,1813.1893,0.180572,-424.212563,-424.202627,-424.201683,-424.248753,34.894,-1978.3633120251,-1990.7923827881,-2002.647282816,-1838.1909791141
gdb_120875,CCCN1CC2(O)CC12,4.88125,0.78112,0.73508,1.8828,83.59,-0.2028,0.0783,0.2811,1625.4984,0.192791,-404.297089,-404.287442,-404.286498,-404.33172,36.366,-2019.1331992641,-2032.6321728721,-2045.080068905,-1871.2450156891
gdb_130306,c1cn2c(noc2n1)N,3.55858,1.77704,1.1872,5.6111,65.03,-0.2274,-0.0069,0.2205,937.6756,0.092394,-448.925092,-448.918571,-448.917627,-448.955852,25.456,-1340.917079501,-1348.37878902,-1355.489721008,-1249.844815804
gdb_112016,COC1C=CC2OC12C,2.54584,1.53184,1.13159,2.6695,76.53,-0.2453,-0.0069,0.2384,1139.9673,0.157603,-422.999532,-422.990687,-422.989743,-423.033072,32.946,-1845.0270621601,-1856.3636397541,-1867.032547772,-1716.562792171
gdb_93539,CC1CCC(=O)OC=N1,3.2138,1.25158,0.98566,3.0649,74.78,-0.2589,-0.0219,0.237,1203.2329,0.148115,-439.129246,-439.120865,-439.119921,-439.162686,31.215,-1777.8195932421,-1788.558154759,-1798.634066772,-1655.6699463201
gdb_129658,NC1=C(N)C(=O)ON=N1,2.44046,1.91561,1.07637,5.6883,68.63,-0.2246,-0.0781,0.1465,1010.3765,0.089275,-486.05387,-486.046039,-486.045094,-486.085973,29.536,-1285.05058074,-1291.68962596,-1298.799930439,-1194.565037958
gdb_3637,C#Cc1c[nH]nn1,9.87528,1.98682,1.65404,4.3471,57.1,-0.2438,-0.015,0.2288,677.1945,0.068028,-318.32151,-318.315953,-318.315009,-318.350741,20.396,-1055.48268818,-1060.883658143,-1066.216857134,-988.9548115091
gdb_26639,Cc1c(c[nH]c1O)C#C,3.25944,1.26614,0.9171,1.9186,81.42,-0.1858,0.018,0.2038,1211.1579,0.122702,-400.759747,-400.750388,-400.749444,-400.794042,34.169,-1682.974117928,-1691.322497664,-1700.212417667,-1574.987976645
gdb_57498,CC(C)(CC#CC#C)O,4.2925,0.67582,0.66466,2.3359,94.02,-0.2372,-0.0081,0.2291,1752.1984,0.154521,-385.845831,-385.835133,-385.834189,-385.881436,39.389,-1885.254154114,-1895.42858504,-1906.097493058,-1758.341713882
gdb_76974,CC1C(C=O)N1C1CC1,2.29481,1.21564,0.9215,3.0943,82.67,-0.2348,-0.0284,0.2065,1331.8557,0.168961,-403.108272,-403.098869,-403.097925,-403.143118,34.505,-1900.9914523251,-1912.866432641,-1924.128336664,-1766.6091449571
gdb_50571,O=CN1CCC2CC1C2,3.33332,1.31998,1.13201,4.1553,80.22,-0.2312,0.0353,0.2666,1129.3111,0.174398,-403.171659,-403.164103,-403.163159,-403.203945,29.931,-1940.767365308,-1953.8013547471,-1965.06325877,-1804.7786349
gdb_4831,CCc1ccc(o1)N,4.39392,1.41295,1.14058,1.3866,73.1,-0.1768,0.0409,0.2178,1068.0863,0.142722,-363.899811,-363.891656,-363.890712,-363.932549,30.054,-1674.3709695381,-1684.3627953451,-1693.846338862,-1561.1639533751
gdb_83765,OC1C2CCC3C2C13O,2.43724,1.82605,1.4578,1.1095,73.9,-0.2438,0.0716,0.3154,975.3498,0.160465,-423.004882,-422.997063,-422.996119,-423.036586,31.642,-1848.3842353101,-1860.3646371381,-1871.033545156,-1718.767858797
gdb_12481,C1CCCC(=O)CC1,2.59029,2.09563,1.40857,2.8402,74.1,-0.2334,-0.0111,0.2222,956.2836,0.179449,-349.042725,-349.034892,-349.033947,-349.075125,29.731,-1912.3123421941,-1925.17251164,-1936.434415663,-1779.14489225
gdb_97843,CCC#CC1CCC1O,3.27772,0.77876,0.69556,1.7741,88.75,-0.2422,0.0435,0.2856,1724.3917,0.181624,-387.059998,-387.049967,-387.049023,-387.096707,36.33,-2019.3032542031,-2031.6733391201,-2043.528239148,-1879.7126221351
gdb_116559,CCN=C1OC(C)C1N,2.95344,0.93986,0.83165,1.2029,83.0,-0.2391,0.0242,0.2633,1515.636,0.18173,-420.406006,-420.395679,-420.394734,-420.442288,36.778,-1938.875425673,-1951.058512908,-1962.912785427,-1798.400633424
gdb_36216,N#CCC1=CC2NC2C1,4.76673,0.9548,0.87689,3.6442,78.21,-0.2436,-0.0062,0.2373,1303.9851,0.137677,-380.868636,-380.860872,-380.859928,-380.901567,29.439,-1739.032006934,-1749.269816269,-1758.752732277,-1623.452379242
gdb_1680,C[NH2+]C(C)C([O-])=O,4.12467,1.9553,1.42274,5.0747,57.06,-0.246,0.02,0.2661,855.5611,0.136425,-362.946041,-362.938092,-362.937147,-362.978421,28.021,-1470.552908793,-1479.784193692,-1488.674741204,-1365.9923391411
gdb_18819,O=C1CN2C3CC1C23,4.21764,2.23079,1.85447,2.4581,63.47,-0.2347,-0.0177,0.2169,728.7939,0.121007,-362.639333,-362.633556,-362.632612,-362.669087,23.358,-1511.26130015,-1520.968236871,-1529.265788378,-1409.552758903
gdb_69656,CC12CC3(COC3)C1N2,4.08737,1.11392,1.03737,1.7068,78.89,-0.246,0.0603,0.3063,1222.243,0.171081,-403.08619,-403.077826,-403.076882,-403.11937,31.985,-1887.1347985871,-1899.6617607541,-1910.923664777,-1751.7070612251
gdb_108780,C1CNC(=CC1=O)CO,3.36348,1.08076,0.85087,4.6214,77.69,-0.2116,-0.025,0.1865,1320.5216,0.149135,-439.121658,-439.113123,-439.112179,-439.155126,32.032,-1773.0580549501,-1783.699980081,-1793.7758920941,-1650.9259782801
gdb_44760,O=C1CC2CC1(N2)C#C,2.72178,1.68732,1.24227,3.552,75.82,-0.234,-0.0158,0.2182,1006.6487,0.124519,-400.69902,-400.691547,-400.690603,-400.730829,29.619,-1644.8673788851,-1654.399240595,-1663.289160598,-1535.3212502281
gdb_70795,CC12CC3CC1C3(C)O2,2.697,1.75317,1.4459,1.3436,81.84,-0.2329,0.0968,0.3297,1022.1327,0.182966,-387.071961,-387.064058,-387.063114,-387.103607,32.622,-2026.8101443701,-2040.5155684391,-2052.370468467,-1884.0424342351
gdb_48125,N=C1OCC1C(=O)C=O,2.63926,1.31702,1.06013,2.0001,64.29,-0.2638,-0.1065,0.1572,1117.2508,0.099248,-473.828231,-473.819906,-473.818962,-473.862481,28.686,-1452.9393586721,-1460.158222208,-1467.862150201,-1357.783893912
gdb_76538,OC1C(O)C11CNC1=O,2.78683,1.21587,1.17212,3.2374,66.82,-0.2382,0.0306,0.2688,1112.4201,0.123306,-475.007209,-474.9984,-474.997456,-475.041063,31.9,-1564.9070445601,-1573.599299228,-1582.489219231,-1456.1321244641
gdb_120570,CC1(OC1CCO)C#C,4.21753,0.73911,0.69123,0.8956,79.67,-0.2592,0.0273,0.2865,1647.1008,0.155182,-422.968131,-422.957712,-422.956768,-423.004031,37.211,-1825.3226520511,-1835.6715304791,-1846.340438497,-1698.339303302
gdb_13799,COC1CC1C(C)=O,3.57766,1.36108,1.25459,2.8099,69.81,-0.2397,-0.0071,0.2326,1072.2205,0.150964,-384.935122,-384.926015,-384.925071,-384.969537,31.835,-1708.457258418,-1718.7402484011,-1728.816787923,-1589.669177209
gdb_113411,OCC1OC11C2CC1C2,4.36003,1.01741,0.95605,2.139,76.27,-0.2583,0.076,0.3343,1278.7701,0.159411,-422.944259,-422.936238,-422.935293,-422.977201,31.125,-1810.342757203,-1822.196402213,-1832.864682722,-1681.503236832
gdb_124562,CC(C)Cc1c[nH]nc1,4.014,0.86448,0.8188,2.1088,84.45,-0.2321,0.0257,0.2578,1496.7282,0.183787,-383.304088,-383.294794,-383.29385,-383.339023,34.477,-2011.596816174,-2024.4287477151,-2036.283647743,-1870.5327929741
gdb_11041,CC1COC2(C)CC12,3.9733,1.68745,1.42435,1.3172,74.35,-0.2238,0.0876,0.3114,965.6374,0.177219,-349.005611,-348.997637,-348.996693,-349.03733,31.174,-1889.022973168,-1901.794663845,-1913.057195377,-1755.428189595
gdb_39588,C1C=CC2COCC=C12,3.45103,1.47032,1.08829,1.4002,82.73,-0.2299,0.0197,0.2496,1106.2795,0.162124,-385.904983,-385.897819,-385.896874,-385.936405,29.002,-1922.3725664821,-1934.7646142141,-1945.432894723,-1792.835256103
gdb_91349,CC1CC2CC(O)C12C,1.84845,1.60704,1.49666,1.5981,84.64,-0.2467,0.067,0.3137,1124.9328,0.205495,-388.269255,-388.259943,-388.258999,-388.302524,36.844,-2150.2712851021,-2164.8696544781,-2177.910546516,-1995.1510603021
gdb_116630,CCN=C1C(=O)OCO1,3.36101,1.05416,0.82858,4.2534,70.88,-0.2717,-0.0547,0.217,1364.4583,0.123701,-475.063121,-475.054451,-475.053506,-475.098347,29.902,-1599.9923277681,-1608.771806187,-1617.6610986811,-1492.07835002
gdb_100405,COC(N)=NC(C)C=O,2.43027,1.14162,0.87346,1.2022,76.31,-0.2261,-0.0279,0.1983,1370.3916,0.157047,-456.365925,-456.355692,-456.354747,-456.401106,36.47,-1777.391004595,-1787.855344679,-1798.523625188,-1649.3402630371
gdb_102190,COC(CC#N)C1CO1,2.38033,1.1071,0.81738,4.7827,72.69,-0.2727,0.0342,0.3069,1386.1498,0.14538,-439.061212,-439.051458,-439.050514,-439.097017,33.563,-1735.1276459361,-1745.0046375961,-1755.080549609,-1614.462057799
gdb_57896,CC(O)C(=O)C1CC1C,2.86188,1.00923,0.96,3.2991,80.51,-0.2595,-0.0257,0.2338,1372.401,0.180457,-424.243557,-424.233535,-424.232591,-424.278803,37.033,-1997.8123259711,-2010.1874309601,-2022.042330988,-1857.047624564
gdb_76111,CC12CN1C(C#N)C2O,3.1354,1.35405,1.13887,4.0373,73.08,-0.2535,0.006,0.2595,1096.7924,0.135072,-417.974082,-417.965354,-417.96441,-418.007304,32.309,-1668.5244681851,-1678.156731335,-1687.639647343,-1552.87142194
gdb_12704,CC1COC(C)C1O,3.38524,1.75523,1.35505,1.7691,70.87,-0.2373,0.0636,0.3009,983.7259,0.17672,-386.151581,-386.142858,-386.141914,-386.184426,32.6,-1843.9446091351,-1856.245668062,-1867.508199594,-1710.800377024
gdb_64094,CC1(C)COC(=N)CO1,3.2231,1.249,1.13837,3.052,76.77,-0.2508,0.0183,0.2691,1167.3486,0.170518,-440.300777,-440.29179,-440.290845,-440.33415,34.397,-1885.1142196071,-1897.249616158,-1908.510892672,-1749.5515678101
gdb_20202,C1OC2=NCC3C1C23,3.9169,2.71225,2.06205,3.3097,64.05,-0.2478,-0.026,0.2217,680.8877,0.121588,-362.599208,-362.593747,-362.592803,-362.628439,22.634,-1486.082501525,-1495.98773109,-1504.285282597,-1384.045773071
gdb_88981,CC1CN1CC1CN1C,3.52531,0.83461,0.81375,2.1832,87.88,-0.2166,0.0865,0.3031,1571.0788,0.204551,-384.403014,-384.392981,-384.392037,-384.438799,36.965,-2073.331151594,-2087.4764594721,-2100.51735151,-1919.4295492721
gdb_54994,[O-]C(=O)C1CC11CC[NH2+]1,2.94375,1.34226,1.10484,13.5429,74.87,-0.1718,-0.0104,0.1614,1121.5471,0.147979,-439.017339,-439.008857,-439.007913,-439.051616,31.338,-1707.5969435791,-1718.272126687,-1728.3480387,-1585.97252169
gdb_73813,CC1=C(C)C2(C)OC2C1,2.41755,1.59333,1.09058,1.8891,85.17,-0.2215,0.0181,0.2395,1189.7148,0.180642,-387.104464,-387.095047,-387.094103,-387.137984,35.827,-2047.2060693971,-2059.9614448401,-2071.816344868,-1905.6143111281
gdb_46291,O=C1NCC11CN=CO1,3.25573,1.40535,1.27016,3.9383,66.18,-0.2471,0.0084,0.2555,1003.0882,0.114119,-453.972506,-453.965038,-453.964094,-454.004976,27.332,-1531.2022811521,-1539.8474726451,-1548.144396643,-1428.192286239
gdb_67296,CC12C3OC1C3C21NC1,3.08873,1.59034,1.30445,1.7466,75.82,-0.2288,0.0782,0.307,1011.3283,0.14705,-401.822321,-401.814788,-401.813844,-401.853984,30.107,-1721.8972461801,-1733.1685628381,-1743.244474851,-1598.8885394371
gdb_26117,CC(C)c1c(nco1)N,2.56996,1.28822,1.05673,1.795,78.62,-0.196,0.0134,0.2094,1227.0547,0.159615,-419.248749,-419.239408,-419.238464,-419.283293,34.205,-1840.537862774,-1851.5625683951,-1862.2314764131,-1712.3434216551
gdb_86302,CC1CC(C)C11CCO1,1.85309,1.76649,1.12901,1.4355,85.37,-0.2323,0.0749,0.3072,1217.022,0.20505,-388.276087,-388.266609,-388.265665,-388.310357,36.05,-2154.5584265901,-2169.0526294721,-2182.09352151,-2000.0663382991
gdb_36155,C#CCC12CC3C(C1)N23,4.18696,1.15909,1.12169,1.3446,79.96,-0.2452,0.044,0.2892,1134.6378,0.14781,-364.723006,-364.715255,-364.714311,-364.755525,30.508,-1796.2520426081,-1807.3871898131,-1817.463101826,-1674.0365072411
gdb_104548,CCC1(CC(=O)C1)C#N,2.5006,1.21011,0.97546,2.6395,76.84,-0.263,-0.0403,0.2227,1251.1239,0.145643,-401.978493,-401.969325,-401.968381,-402.012864,33.644,-1819.8965817281,-1830.1419211711,-1840.217833184,-1698.587169357
gdb_75245,CC1=NCC2(CN2)CO1,3.74133,1.22246,1.07419,1.6416,77.3,-0.2415,0.0307,0.2722,1180.0168,0.160659,-419.201922,-419.193605,-419.192661,-419.234872,31.554,-1811.1534988311,-1822.820773668,-1833.489681686,-1681.958808366
gdb_104441,CC1(CO)COCCO1,2.93416,1.23892,1.11818,1.6377,74.26,-0.2417,0.0736,0.3153,1185.5332,0.182805,-461.357879,-461.348905,-461.347961,-461.391067,34.778,-1932.8745571061,-1945.906664018,-1957.761564046,-1790.5624185051
gdb_123033,COCCCC1CC1O,5.07831,0.51801,0.49614,1.0948,84.1,-0.2475,0.0802,0.3277,2257.6695,0.203664,-425.395888,-425.385044,-425.3841,-425.433113,38.374,-2093.0587795361,-2106.6951776151,-2119.736069653,-1940.164956668
gdb_89070,OC1CC1CCC1CO1,4.03952,0.67555,0.6413,2.1621,79.61,-0.2541,0.0805,0.3346,1787.8359,0.181266,-424.181714,-424.172111,-424.171167,-424.217341,35.151,-1959.0052868841,-1971.643318144,-1983.498218172,-1818.479666406
gdb_61996,CC([NH2+]CC([O-])=O)C#C,2.76031,0.95388,0.78043,5.1655,74.28,-0.2523,0.0163,0.2686,1455.5307,0.145826,-439.079713,-439.069934,-439.06899,-439.115343,35.184,-1746.7371899451,-1756.5984938801,-1766.674405893,-1625.9617877331
gdb_29850,Cn1cc([nH]c1=O)C=O,3.87121,1.12603,0.87716,4.4554,76.1,-0.2167,-0.0556,0.1611,1243.9473,0.113262,-454.024052,-454.015744,-454.0148,-454.057388,29.615,-1563.547860066,-1571.665943999,-1579.962867997,-1461.081287947
gdb_42762,O=C1C2CC1(CO2)C#N,2.72566,1.59012,1.28731,3.8811,67.09,-0.2558,-0.0486,0.2073,971.0302,0.101503,-436.677366,-436.670183,-436.669239,-436.709121,27.051,-1494.9460661501,-1502.8821724731,-1510.586100466,-1398.4809901071
gdb_54846,CC(=O)C1C2CCOC12,3.0593,1.3399,1.23752,2.8248,76.34,-0.229,-0.0101,0.2189,1110.792,0.159317,-423.034693,-423.026166,-423.025221,-423.068385,31.566,-1867.0909061091,-1878.627031565,-1889.295312074,-1738.722017488
gdb_85171,CC1NC(=O)C1C1CC1,2.2173,1.42409,0.94414,3.6534,80.16,-0.237,0.0382,0.2752,1273.2257,0.170763,-403.162363,-403.153214,-403.15227,-403.196916,33.937,-1934.9340416441,-1946.968409246,-1958.230313269,-1800.367874139
gdb_56439,CC(C#N)C(=O)C1CN1,3.35805,0.986,0.88451,4.1859,74.63,-0.2731,-0.0489,0.2242,1336.6488,0.135275,-418.010481,-418.001223,-418.000278,-418.045579,32.434,-1691.3651682761,-1700.664851656,-1710.147140155,-1576.889328915
gdb_25033,c1c(oc(=O)[nH]1)C2CC2,4.01623,1.12118,0.94172,4.5723,73.15,-0.2047,0.026,0.2307,1221.6414,0.125466,-437.931125,-437.923378,-437.922434,-437.963817,29.237,-1653.839502567,-1663.1987993021,-1672.088719305,-1544.591440685
gdb_32272,c1cc(c(nc1)N)CO,2.58173,1.48382,0.9556,0.8317,78.98,-0.2143,-0.0109,0.2034,1181.1169,0.138655,-418.067858,-418.059787,-418.058843,-418.100457,31.083,-1727.369752169,-1737.414288732,-1746.89720474,-1611.325767817
gdb_131885,Cc1c(ocn1)N(=O)=O,2.78652,1.66195,1.04779,3.0531,66.11,-0.2814,-0.0954,0.186,1041.1891,0.088794,-489.831917,-489.824228,-489.823284,-489.865503,26.512,-1306.648185502,-1313.376964509,-1320.487896497,-1217.4534287331
gdb_10185,CCNC(CC)C#N,2.16234,1.44436,0.91544,4.4247,76.55,-0.2431,0.0315,0.2746,1309.618,0.176085,-345.196222,-345.186358,-345.185414,-345.23144,34.51,-1847.757981328,-1859.343052486,-1870.605584018,-1715.99866158
gdb_114920,CCC1CC=C(C)C1O,3.13355,1.06458,0.86826,1.3481,87.87,-0.2391,0.0206,0.2597,1436.0067,0.205312,-388.315535,-388.305538,-388.304593,-388.350249,37.644,-2179.3124016221,-2193.4809273331,-2206.521191862,-2025.0989273271
gdb_121848,CC(C)(CCOC)CO,3.80748,0.65118,0.64199,0.3909,86.4,-0.2494,0.0689,0.3183,1892.7749,0.225228,-426.616249,-426.604203,-426.603259,-426.653883,42.784,-2230.9946703711,-2245.6539081201,-2259.880792168,-2064.986536912
gdb_24580,c1cc([nH]c1)C2CCC2,4.7636,0.95319,0.90799,1.8212,87.2,-0.192,0.0469,0.2389,1357.6187,0.173815,-366.040947,-366.032912,-366.031967,-366.074955,31.106,-1995.4202616631,-2008.1543018001,-2019.415578314,-1860.7681254251
gdb_11983,CC1(C)C(O)C2CN12,2.60828,2.19603,1.81871,1.818,70.85,-0.2319,0.0657,0.2975,860.0229,0.164085,-365.019369,-365.010976,-365.010031,-365.051401,32.251,-1749.052070646,-1760.6716547991,-1771.340562817,-1622.031071357
gdb_122662,OCCCC1OCC=C1,4.94381,0.66607,0.61917,2.4469,81.64,-0.2309,0.0172,0.2481,1811.0358,0.181879,-424.22324,-424.213572,-424.212628,-424.259019,34.556,-1985.063225618,-1997.660468793,-2009.515368821,-1844.632986508
gdb_106068,COC12C3CC1(C)OC23,2.49077,1.61267,1.35186,1.0854,75.3,-0.2239,0.0793,0.3032,1053.4165,0.157469,-422.94983,-422.941255,-422.940311,-422.982933,32.53,-1813.8386098421,-1825.344614866,-1836.013522884,-1685.1001184201
gdb_66403,NC12C(OC1=N)C2C#N,2.35101,1.56702,1.30045,4.48,68.14,-0.2688,-0.014,0.2548,1007.3202,0.101155,-432.836367,-432.828471,-432.827526,-432.868864,29.381,-1433.84551482,-1441.333579717,-1449.036880201,-1337.485860289
gdb_132674,c1cc(nc(c1F)F)O,3.12174,1.38283,0.95832,1.7878,60.58,-0.2355,-0.0335,0.2021,1072.7202,0.077398,-521.939938,-521.933149,-521.932205,-521.971273,26.037,-1329.9168467311,-1336.322458603,-1342.840394586,-1246.4776025101
gdb_113423,COC1CC11CC(=O)N1,3.27409,1.03983,0.90706,3.2656,74.32,-0.2298,0.0343,0.264,1309.6726,0.145755,-439.071269,-439.062197,-439.061253,-439.105641,33.095,-1741.4385039491,-1751.7434567471,-1761.81936876,-1619.8736954151
gdb_6301,CC(CC(N)=O)C#C,4.27877,1.09443,0.98819,3.4142,70.78,-0.248,0.0258,0.2738,1197.16,0.139558,-363.871568,-363.861978,-363.861034,-363.906475,33.96,-1656.6482328511,-1665.7395832431,-1675.22312676,-1544.8022837091
gdb_41336,C1CC23CCC(CC12)C3,2.83125,1.75812,1.45497,0.098,87.8,-0.26,0.0807,0.3408,1019.9688,0.210652,-351.163889,-351.156895,-351.155951,-351.19469,30.724,-2220.829024571,-2236.8825873181,-2249.923479356,-2064.416131231
gdb_39255,C1CC2CC=CC22NC12,2.86547,1.76727,1.27629,1.4244,84.74,-0.2123,0.0178,0.2301,1028.485,0.174713,-366.013681,-366.006619,-366.005675,-366.044953,29.416,-1978.3106012691,-1991.6552076631,-2002.917111686,-1841.9416004071
gdb_45669,N=C1CN=C2CC=CN12,3.18876,1.73687,1.14026,1.2205,79.64,-0.2061,-0.0074,0.1987,1020.1611,0.127361,-396.966604,-396.959664,-396.958719,-396.997993,27.188,-1651.903637302,-1661.7693338,-1670.658626294,-1541.733764699
gdb_108980,CCC1=NC2CC(C2)O1,3.82211,1.22732,1.09777,1.5176,79.35,-0.2414,0.0249,0.2663,1191.366,0.17268,-403.158142,-403.150164,-403.14922,-403.191162,31.098,-1932.285326155,-1945.0545067961,-1956.316410819,-1796.7571873531
gdb_82108,OC1C2NC2C1N1CC1,2.84008,1.4723,1.26864,3.594,74.78,-0.2182,0.069,0.2872,1061.1686,0.16038,-419.113651,-419.105666,-419.104722,-419.14645,31.17,-1755.762651892,-1767.638259717,-1778.307167735,-1626.473207568
gdb_29561,NC1=CNC=C(O)C1=N,2.36623,1.82545,1.0317,5.5385,79.93,-0.1635,0.0042,0.1676,1088.7518,0.126509,-434.097942,-434.089624,-434.088679,-434.130198,32.551,-1597.643561581,-1606.643923168,-1615.533215662,-1487.761715609
gdb_62658,CC1(O)C2C3CN2C13C,2.6241,1.62943,1.47612,2.056,78.96,-0.236,0.0839,0.3199,1018.7834,0.169787,-403.06282,-403.054395,-403.05345,-403.095028,33.658,-1872.4699132571,-1884.958597375,-1896.219873889,-1736.4322371471
gdb_37371,C1OCC2NC1C1OC21,2.95973,1.84359,1.6269,2.0678,69.45,-0.22,0.0768,0.2968,887.3388,0.151392,-439.053025,-439.046653,-439.045709,-439.083417,26.857,-1729.990229753,-1741.9894568511,-1752.065368864,-1605.927935399
gdb_51091,O=CCC12CC(CC1)O2,3.7386,1.09383,1.02222,3.2556,75.12,-0.2467,-0.0232,0.2235,1216.4035,0.159243,-423.019581,-423.011475,-423.010531,-423.053228,30.726,-1857.6079901011,-1869.4082968461,-1880.077204864,-1729.2108635751
gdb_114947,OCC1CN=C(N1)C=O,2.59886,1.21561,0.90156,3.5566,71.65,-0.2326,-0.0678,0.1649,1266.4097,0.136585,-455.159188,-455.150606,-455.149662,-455.192956,31.107,-1648.004296376,-1657.727548331,-1667.210464339,-1532.437846373
gdb_86979,CC1CC(C1)NCC#N,6.2645,0.62633,0.60582,4.4266,84.5,-0.24,0.0247,0.2647,1849.2197,0.182549,-383.264758,-383.255063,-383.254119,-383.300337,35.191,-1986.916887204,-1999.4971876361,-2011.352087664,-1846.2569798001
gdb_54977,CC(=O)C1CC11CCO1,3.15986,1.08941,1.05865,1.2866,77.86,-0.2313,-0.0104,0.2209,1250.0216,0.157253,-423.017357,-423.008265,-423.00732,-423.051894,33.121,-1856.2124100851,-1867.3939929561,-1878.062273465,-1728.373766569
gdb_94338,CC1OCC11OC1C#N,2.84123,1.25509,1.07758,2.6548,69.72,-0.2701,-0.0144,0.2557,1143.5417,0.12246,-437.852247,-437.843697,-437.842753,-437.886006,30.626,-1604.3428476651,-1613.198254673,-1622.088174676,-1495.764337886
gdb_65525,OC1(CC2OC12)C1CN1,3.84248,1.18802,1.15561,1.84,71.05,-0.2401,0.067,0.3071,1114.6104,0.147672,-439.010649,-439.002742,-439.001798,-439.043164,30.945,-1703.3989083691,-1714.434909152,-1724.510821165,-1580.668815622
gdb_14023,CCN1CC12COC2,5.04198,1.21221,1.13197,1.882,72.54,-0.2346,0.0693,0.3039,1122.5112,0.164743,-365.006909,-364.998677,-364.997733,-365.039822,30.184,-1741.233308506,-1752.953921608,-1763.623457135,-1614.765144646
gdb_124964,Cc1c(nn[nH]1)CC#C,3.06445,1.25295,0.96012,4.3239,75.99,-0.2448,0.0002,0.245,1196.9516,0.123946,-396.904202,-396.895471,-396.894527,-396.938386,31.362,-1612.7458206841,-1621.4876485631,-1630.377568566,-1504.3298357361
gdb_12237,CC1C(CO)OC1=O,3.30895,1.55981,1.18176,3.0118,60.68,-0.2752,0.0038,0.279,1006.2062,0.129834,-420.902044,-420.893898,-420.892954,-420.934955,29.073,-1551.3672828671,-1560.475576002,-1569.366123514,-1444.750366222
gdb_104451,CCC1(OCCCO1)C,2.33744,1.36232,1.29673,1.6371,81.36,-0.2528,0.0839,0.3367,1187.6378,0.205617,-425.445066,-425.435646,-425.434702,-425.47871,36.595,-2123.9184171381,-2138.4483880331,-2151.4892800711,-1968.777484541
gdb_119180,OCCC1(CO1)C1CC1,3.33545,0.9233,0.80168,1.3461,78.09,-0.2571,0.0751,0.3322,1479.6775,0.181315,-424.184954,-424.175333,-424.174388,-424.219974,35.596,-1961.0384160441,-1973.665152142,-1985.519424661,-1820.1318976031
gdb_5104,Cn1c(c[nH]c1=O)O,3.43507,2.17467,1.34292,4.4805,59.51,-0.179,0.0521,0.2311,850.4343,0.107184,-415.910643,-415.90251,-415.901566,-415.943133,28.641,-1396.230742833,-1403.569460588,-1411.27401609,-1302.360416505
gdb_88635,CC1CC1C1CC(=O)C1,4.09011,0.84523,0.75688,3.0525,83.96,-0.2371,-0.0155,0.2216,1532.9928,0.181112,-387.089906,-387.080672,-387.079728,-387.124693,34.712,-2038.070793375,-2050.9410029651,-2062.795902993,-1897.2740890091
gdb_71336,OC12CC3C1C(C=O)C23,3.49508,1.30742,1.08213,4.0881,73.74,-0.237,-0.0184,0.2186,1104.9137,0.135039,-421.756086,-421.748428,-421.747484,-421.788311,29.746,-1692.6051260601,-1702.909451349,-1712.392367357,-1576.6866435081
gdb_6589,OC12CC(O)(C1)CC2,3.86299,1.82039,1.56564,1.7944,67.02,-0.2517,0.0748,0.3265,860.2554,0.154449,-384.93177,-384.924517,-384.923572,-384.962463,29.816,-1706.35384825,-1717.800239919,-1727.876151932,-1585.230178543
gdb_44840,O=C1CC2CC1C(=O)O2,2.55552,1.84119,1.43399,4.7164,64.52,-0.26,-0.0459,0.2141,917.0802,0.114609,-457.8302,-457.823647,-457.822702,-457.861275,25.989,-1602.7790952371,-1611.9990849741,-1620.295381463,-1499.2539154351
gdb_73478,CC12CCC3CC1OC23,2.44523,2.1248,1.5299,1.7354,80.05,-0.2369,0.0848,0.3216,959.8124,0.185755,-387.088921,-387.081867,-387.080922,-387.119758,30.173,-2037.4526970101,-2051.6908762201,-2063.545148739,-1894.1773320941
gdb_116239,CCC1CCCC1C#N,2.10984,1.34584,0.99231,3.9271,85.21,-0.3056,0.0319,0.3375,1309.8648,0.195767,-367.255629,-367.246156,-367.245212,-367.290479,34.867,-2129.7925288871,-2143.4013165701,-2155.849212603,-1982.2977934551
gdb_26001,CC(=O)Cc1ccoc1,3.64637,1.00005,0.90159,2.7997,74.5,-0.2251,-0.0123,0.2127,1302.579,0.135109,-421.873581,-421.864865,-421.863921,-421.909302,30.908,-1766.3342960151,-1775.974716782,-1785.45763279,-1652.6095849271
gdb_68369,CC12CC(C1)OC(=N)O2,2.89052,1.6908,1.28804,4.6859,73.4,-0.2399,0.0536,0.2936,1013.396,0.14838,-439.095454,-439.087927,-439.086983,-439.127204,30.272,-1756.6148091141,-1767.889263317,-1777.96517533,-1633.4046719821
gdb_39602,C1CC2OC=NC2CO1,3.39265,1.50668,1.10691,1.8303,71.26,-0.2542,0.0104,0.2647,1061.2596,0.151582,-439.09231,-439.085528,-439.084584,-439.123355,27.379,-1754.641920818,-1766.383869226,-1776.459781239,-1630.989389841
gdb_98575,COC(=O)C1=NCCO1,4.39773,1.03822,0.85341,1.5216,68.39,-0.256,-0.0459,0.2101,1325.2626,0.124139,-475.05876,-475.049943,-475.048998,-475.093992,29.66,-1597.2557610191,-1605.942995615,-1614.832288109,-1489.345548325
gdb_35773,C#CC1CCC2CC2C1,3.54261,1.12746,0.9522,0.8107,87.84,-0.2519,0.0603,0.3122,1282.2575,0.184259,-349.927632,-349.919303,-349.918359,-349.960349,33.427,-2072.9182506721,-2086.3569834161,-2098.211883444,-1931.0786263481
gdb_75269,CC1=NCC2C(C#N)N12,2.30552,1.7451,1.44019,3.5274,73.6,-0.2588,-0.0176,0.2412,979.563,0.125133,-396.932055,-396.924199,-396.923255,-396.964537,29.145,-1630.223828861,-1639.514727115,-1648.404647118,-1520.739823595
gdb_72247,CC12CC3COC1C23C,2.34448,1.72109,1.46017,1.7046,82.11,-0.2183,0.089,0.3073,1047.5744,0.183003,-387.074089,-387.065731,-387.064787,-387.106412,32.959,-2028.1454835221,-2041.5653909961,-2053.420291024,-1885.80259698
gdb_79472,OC1C2C3CC1(O)C2O3,2.55822,1.87395,1.48916,1.1663,66.21,-0.2263,0.0695,0.2958,918.7759,0.136657,-458.91012,-458.90295,-458.902006,-458.941215,29.457,-1652.5869946031,-1663.1969167751,-1672.679832783,-1535.703403209
gdb_30152,OC1CC1N1C=CC=C1,3.62064,1.24411,1.08702,1.6129,78.23,-0.2129,0.0295,0.2424,1141.8796,0.148474,-401.955055,-401.946825,-401.945881,-401.988781,31.046,-1805.189025786,-1816.022968671,-1826.098880684,-1683.4748701101
gdb_49598,O=CC1C2NC2C2OC12,3.07628,1.49948,1.21291,4.3845,68.18,-0.2382,-0.0206,0.2175,1013.2724,0.12485,-437.841228,-437.834022,-437.833078,-437.873436,27.548,-1597.428325994,-1607.127105098,-1616.017025101,-1487.876549756
gdb_78992,CN1C2C3C4C3C2(O)C14,2.95052,1.85263,1.48875,1.1341,74.26,-0.2224,0.0735,0.2959,931.3476,0.147925,-401.855495,-401.848315,-401.84737,-401.886553,29.684,-1742.7142297461,-1754.2070570811,-1764.282341585,-1619.325880058
gdb_4694,C#Cc1ncc(o1)N,6.34086,1.42341,1.16385,3.3544,70.94,-0.2023,-0.0233,0.179,949.423,0.084005,-377.516234,-377.509194,-377.50825,-377.547289,26.186,-1285.754018329,-1292.002125442,-1298.520688934,-1204.61020203
gdb_32229,CNc1cccnc1N,2.63592,1.5311,0.97807,2.6329,85.13,-0.1902,0.0025,0.1927,1189.2951,0.151238,-398.191447,-398.183366,-398.182422,-398.223806,31.587,-1792.652023475,-1803.578837692,-1813.654749705,-1669.7198728301
gdb_85739,CC1CC(C#C)N2CC12,3.2754,1.21362,1.04036,1.8303,84.27,-0.2325,0.0449,0.2774,1218.0359,0.171253,-365.963972,-365.955437,-365.954492,-365.996858,33.544,-1947.1177563881,-1959.5380420251,-1970.799318539,-1811.7615550521
gdb_58995,CC(C)C1=CC2CC2C1,3.44473,1.01539,1.00245,0.2194,91.68,-0.2156,0.0287,0.2442,1363.4578,0.206379,-351.165634,-351.156561,-351.155617,-351.199413,35.587,-2221.9240277761,-2236.6729993121,-2249.71389135,-2067.3798562381
gdb_102898,NCC(NCC#C)C#N,2.09909,0.98314,0.69991,4.7352,79.53,-0.2427,0.0201,0.2628,1572.5666,0.146596,-398.081742,-398.071542,-398.070598,-398.117634,36.05,-1723.81114863,-1733.4082712761,-1743.484183289,-1603.095987282
gdb_15036,C1CC1C(C=O)C=O,2.20765,1.84078,1.10367,3.2673,66.89,-0.2497,-0.0538,0.1958,1057.4334,0.127669,-383.736135,-383.727565,-383.726621,-383.77083,29.265,-1583.933744949,-1592.776601777,-1601.667149289,-1478.692328032
gdb_14575,C#CCCOCC#C,14.29154,0.65823,0.63674,1.0074,74.09,-0.2607,0.0283,0.2889,1663.9321,0.126541,-346.519121,-346.509781,-346.508836,-346.553916,32.291,-1584.431359586,-1592.791661993,-1601.681581996,-1479.5087172411
gdb_117408,CCCC(=O)CCC#N,6.12404,0.54165,0.50531,3.994,81.2,-0.2632,-0.0279,0.2352,2141.4841,0.16825,-403.197319,-403.186598,-403.185654,-403.235278,36.416,-1956.8692462481,-1967.917169702,-1979.179073725,-1824.440374397
gdb_55554,C1CC1C(=O)NC(=O)N,4.57756,0.84561,0.76096,5.9396,72.51,-0.2461,-0.0052,0.2409,1485.1076,0.135953,-455.200206,-455.191039,-455.190095,-455.235415,33.03,-1673.743460538,-1683.099619728,-1692.582535736,-1559.081251004
gdb_55949,CC(=N)OC1CN=CO1,4.09289,1.00288,0.94299,2.5143,70.33,-0.2569,0.0167,0.2736,1286.4603,0.136202,-455.172006,-455.163458,-455.162514,-455.20647,30.334,-1656.0477067381,-1665.792293999,-1675.275210007,-1540.918002999
gdb_15045,CCC(C#C)N1CC1,2.30285,1.95679,1.12014,1.156,77.85,-0.2362,0.0467,0.2829,1088.1382,0.163402,-327.859132,-327.850159,-327.849214,-327.892649,33.09,-1785.177763776,-1796.4340202181,-1807.102928236,-1659.3446390241
gdb_86136,CC1CC(C)C(=O)C1C,2.30111,1.39337,1.00439,2.6399,85.16,-0.2318,-0.0136,0.2182,1293.5182,0.205212,-388.341636,-388.331829,-388.330885,-388.376015,37.295,-2195.6910140311,-2209.9787664521,-2223.01965849,-2041.2673242211
gdb_25453,c1cc(n(c1)C=O)C#N,2.25132,1.74643,0.9835,3.5412,75.59,-0.2546,-0.0727,0.182,1090.6851,0.090947,-415.67924,-415.671945,-415.671001,-415.711363,26.512,-1484.193699435,-1491.1709720061,-1498.281903994,-1394.5929443431
gdb_70259,CC12CC1CC(O2)C#C,3.5232,1.18055,1.01242,1.4972,81.62,-0.233,0.0353,0.2683,1223.5484,0.158138,-385.849036,-385.840458,-385.839514,-385.881966,33.519,-1887.2653204591,-1898.7700704651,-1909.438978483,-1758.6742936521
gdb_41238,C1C2C3OCC33CN2C13,3.02358,2.09105,1.71447,1.1934,74.44,-0.2369,0.0542,0.2911,848.6411,0.150961,-401.841029,-401.835011,-401.834067,-401.871,26.056,-1733.6366845521,-1745.858677345,-1755.934589358,-1609.566232581
gdb_89024,CC1CN1CCC(N)=O,4.04297,0.70702,0.64445,2.2998,80.51,-0.2199,0.0352,0.2551,1767.7707,0.180881,-420.414349,-420.403685,-420.402741,-420.452064,37.333,-1944.1107332601,-1956.0823499621,-1967.93724999,-1804.5351614081
gdb_120463,CCOC1CC(O)C1=O,3.87504,0.87341,0.77422,2.1011,73.61,-0.2348,-0.0337,0.2011,1507.8174,0.156314,-460.153391,-460.143459,-460.142515,-460.18903,34.961,-1804.8991166281,-1815.55296443,-1826.221872448,-1677.4959643581
gdb_14183,CC12CC3C1OC23C,2.7641,2.26847,2.09829,1.7352,71.8,-0.2253,0.088,0.3134,808.1773,0.152441,-347.72824,-347.7208,-347.719856,-347.759309,29.244,-1715.3127942431,-1726.6424692381,-1736.71900876,-1594.681091592
gdb_50577,O=CC1CCC2CC2O1,3.33389,1.24476,1.01323,3.8805,75.97,-0.2492,-0.0202,0.2289,1189.5911,0.15947,-423.020391,-423.012314,-423.01137,-423.053388,30.816,-1858.1162723911,-1869.9347768971,-1880.603684915,-1729.311265015
gdb_5135,C#CCc1cnc[nH]1,5.99902,1.34943,1.13949,3.3267,68.25,-0.2206,0.0291,0.2498,990.7781,0.108472,-341.588156,-341.580995,-341.580051,-341.620262,26.274,-1467.2189534761,-1475.168864997,-1482.873420499,-1373.6197110361
gdb_9102,OC(COC=O)C=O,6.27766,0.97669,0.89023,4.1705,56.51,-0.279,-0.0611,0.2179,1202.1428,0.104232,-456.833666,-456.825266,-456.824322,-456.86754,28.377,-1372.1262396161,-1379.297412468,-1387.00196797,-1279.228552238
gdb_18573,OC1CC2=CCCC12,3.59973,1.93938,1.59995,1.1086,73.99,-0.2309,0.0164,0.2473,862.269,0.155417,-347.784506,-347.77754,-347.776596,-347.815451,27.863,-1750.6202156371,-1762.2473298981,-1772.32386942,-1629.91070187
gdb_52014,C#CC(C#C)NCC=O,2.72799,0.84117,0.67066,2.511,78.32,-0.2512,-0.0301,0.2212,1593.7018,0.119712,-400.657066,-400.647041,-400.646097,-400.693102,35.02,-1618.540866299,-1626.4713250411,-1635.361245044,-1511.647218185
gdb_3635,C#Cc1cnno1,10.2986,2.00602,1.67898,3.7751,55.07,-0.2707,-0.0699,0.2007,657.2493,0.05461,-338.17596,-338.170482,-338.169538,-338.205178,19.651,-976.419691725,-980.981682155,-985.721885141,-916.62122157
gdb_130252,c1c(c(=O)onc1N)N,3.24,1.42382,0.99072,5.9129,70.68,-0.2215,-0.0491,0.1724,1104.4477,0.101753,-470.024034,-470.016095,-470.015151,-470.056172,30.453,-1414.93239356,-1422.392848061,-1430.096776054,-1318.091439626
gdb_45865,O=C1OC=NCC11CO1,2.61392,1.90122,1.24256,2.4223,62.62,-0.2756,-0.044,0.2316,952.2426,0.101284,-473.833824,-473.826621,-473.825677,-473.865945,26.653,-1456.449016509,-1464.3719451431,-1472.075873136,-1359.9575850881
gdb_114426,OCC1OC2C1OC2=O,3.30022,1.17106,1.15517,3.3794,60.83,-0.2689,-0.0233,0.2456,1096.3878,0.112451,-494.880854,-494.873205,-494.872261,-494.913629,28.092,-1497.8890833601,-1506.420695724,-1514.717619722,-1395.1746451861
gdb_65408,CC1(CN1CC#C)C#C,4.10556,0.97763,0.91721,1.3359,85.38,-0.2347,0.0282,0.2629,1309.0019,0.143587,-364.706274,-364.696492,-364.695548,-364.740593,36.528,-1785.75256202,-1795.613238446,-1805.689150459,-1664.666542853
gdb_102522,COC(CO)C(N)C#N,2.34864,1.2084,0.95397,1.8795,72.75,-0.2594,0.0208,0.2802,1280.5992,0.15881,-456.331838,-456.32177,-456.320826,-456.367033,35.88,-1756.0011053121,-1766.5689843811,-1777.2378923991,-1627.95914888
gdb_80496,CC1C2OC(C)C12C#N,2.20352,1.46058,1.21477,3.1923,77.9,-0.2604,0.0108,0.2712,1125.2577,0.146807,-401.928455,-401.919709,-401.918765,-401.961583,32.736,-1788.4972863861,-1799.0074346271,-1809.08334664,-1666.407880328
gdb_63423,CC1(O)CC(C=C1)C#C,3.07101,1.22984,1.12004,1.3971,82.46,-0.2536,0.0046,0.2582,1173.8615,0.157615,-385.869943,-385.860866,-385.859921,-385.903476,35.285,-1900.384651122,-1911.576274137,-1922.244554646,-1772.172012242
gdb_127963,CN=C1OC(=O)NN=N1,3.95186,1.25049,0.95909,2.4227,68.41,-0.2725,-0.0974,0.1751,1142.9228,0.088738,-486.05519,-486.047296,-486.046352,-486.088734,27.555,-1285.87889262,-1292.4784047731,-1299.589336761,-1196.297590307
gdb_5286,c1cnc([nH]1)C(=O)N,5.13657,1.68446,1.26848,1.2751,62.34,-0.2357,-0.023,0.2127,881.1885,0.098439,-394.864247,-394.857368,-394.856424,-394.895459,25.224,-1355.188516688,-1362.425577985,-1369.537137482,-1267.149631497
gdb_96153,CC1CCCC2CC2O1,2.46423,1.49869,1.02793,1.1671,85.89,-0.2322,0.0837,0.3159,1241.9692,0.207455,-388.2928,-388.284268,-388.283324,-388.325424,34.467,-2165.0459845071,-2180.1338109031,-2193.174702941,-2009.5210164021
gdb_12417,CC1OCCCC1O,2.87408,2.02933,1.48616,1.7644,70.56,-0.2454,0.0774,0.3227,931.5497,0.178609,-386.156972,-386.149114,-386.148169,-386.188593,30.996,-1847.3275101541,-1860.171364366,-1871.433268389,-1713.415207027
gdb_75145,CC1(CN=C(N)O1)C#C,2.92195,1.22378,1.167,1.3811,75.52,-0.2251,0.0271,0.2522,1144.6439,0.135009,-418.001447,-417.992477,-417.991533,-418.035521,33.832,-1685.69625197,-1695.176657942,-1704.65957395,-1570.577843393
gdb_54259,CC(=O)C1(C)COCO1,2.38637,1.41753,1.33072,2.0035,70.76,-0.2375,-0.0181,0.2195,1093.3558,0.157039,-460.185509,-460.176071,-460.175126,-460.220671,33.839,-1825.0534506901,-1836.017287938,-1846.685568447,-1697.350976627
gdb_35285,N#CC1CN1CC1CN1,3.84743,0.86821,0.76593,1.5887,78.32,-0.2511,0.0072,0.2583,1469.4808,0.148172,-398.074449,-398.065745,-398.064801,-398.108971,31.489,-1719.234725493,-1729.770601603,-1739.846513616,-1597.659876815
gdb_102950,COC(COC=O)C#N,2.25183,1.1036,0.93781,5.9244,66.93,-0.2858,-0.0021,0.2837,1303.3296,0.121562,-475.033708,-475.023957,-475.023013,-475.069578,32.518,-1581.5354055511,-1589.636546741,-1598.5264667441,-1474.025543599
gdb_15955,C#CC1NCC11CO1,3.17337,1.90549,1.35261,0.6767,67.24,-0.2423,0.0266,0.2689,903.5724,0.117852,-362.571157,-362.563735,-362.562791,-362.602881,27.885,-1468.4802465661,-1477.1549309821,-1485.452482489,-1368.007898049
gdb_6491,CC1(CC(N)=O)CN1,3.63321,1.44745,1.27101,3.8562,68.11,-0.2334,0.0349,0.2683,1012.8283,0.153972,-381.13895,-381.130376,-381.129432,-381.172317,31.872,-1675.4860530311,-1686.1028778021,-1696.179417324,-1555.6801522241
gdb_96428,CC1COCCC1C=O,2.30272,1.42816,1.04569,1.4821,78.22,-0.2472,-0.0288,0.2185,1207.1333,0.182586,-424.244322,-424.235209,-424.234265,-424.278844,33.896,-1998.2923703561,-2011.237881026,-2023.092781054,-1857.073352433
gdb_91513,CC1CC2NC12C(C)=O,2.52158,1.39778,1.1205,2.7608,80.83,-0.2326,-0.0222,0.2104,1179.4765,0.1698,-403.135911,-403.126706,-403.125762,-403.169913,34.35,-1918.3351735761,-1930.3344006741,-1941.596304697,-1783.423248612
gdb_9750,COC1(C)CN=CO1,3.57342,1.75409,1.6329,2.4413,64.21,-0.2547,0.0244,0.2791,877.394,0.141682,-401.014611,-401.006652,-401.005708,-401.046885,29.167,-1609.7331499751,-1619.847340037,-1629.330883554,-1495.9789459641
gdb_65045,CC1(CC1)C1(CN1)C#N,2.24675,1.5231,1.22335,4.9748,79.34,-0.2701,0.0234,0.2934,1114.62,0.158824,-382.044276,-382.035305,-382.034361,-382.077942,34.003,-1848.9050677801,-1860.1625792401,-1870.831487258,-1720.4156974311
gdb_125841,CC1=NON=C1OC=N,3.3916,1.14991,0.86334,1.3207,67.35,-0.2759,-0.0495,0.2264,1254.3149,0.099647,-469.962618,-469.954219,-469.953275,-469.997645,28.57,-1376.393300816,-1383.5651011771,-1391.2690291701,-1281.365220383
gdb_122772,COCCOC(=N)C#C,3.47653,0.72813,0.62894,1.2846,78.86,-0.2564,-0.0255,0.2308,1768.5235,0.144521,-439.037239,-439.027041,-439.026096,-439.073836,35.19,-1720.0843726791,-1729.682750343,-1739.758034847,-1599.91577167
gdb_32693,CCN=c1ncocn1,4.70672,0.98839,0.85911,3.3074,78.24,-0.2468,-0.0441,0.2027,1334.0441,0.125078,-434.088542,-434.080424,-434.07948,-434.122646,29.004,-1591.744976981,-1600.870840368,-1609.760760371,-1483.022767641
gdb_15212,OC1C(C#N)C1C#N,2.56328,2.03967,1.5641,5.4209,59.52,-0.2934,-0.0175,0.2759,828.939,0.083031,-377.521828,-377.514091,-377.513147,-377.554365,26.679,-1289.2643036751,-1295.075037015,-1301.593600507,-1209.050455714
gdb_72996,CC12CCN1C2(C)C=O,2.63079,1.44547,1.14956,3.3122,80.3,-0.2386,-0.0244,0.2142,1140.9442,0.168904,-403.121384,-403.112094,-403.11115,-403.15516,34.785,-1909.219350333,-1921.1652391661,-1932.427143189,-1774.1656083351
gdb_32329,Cn1c(coc1=O)CO,3.27339,1.22454,0.90631,4.0658,66.87,-0.2132,0.0215,0.2348,1218.0988,0.124015,-475.066988,-475.058186,-475.057242,-475.100927,31.162,-1602.418905071,-1611.115552302,-1620.005472305,-1493.69732324
gdb_97672,CCC#CC1(COC1)C,3.56721,0.71763,0.68951,2.0225,88.63,-0.2464,0.0458,0.2922,1769.2303,0.180724,-387.0499,-387.03958,-387.038636,-387.087566,36.446,-2012.966668321,-2025.1554031371,-2037.010303165,-1873.9765623661
gdb_24391,c1[nH]c2c(n1)CN=CO2,3.80356,1.69286,1.17991,3.5871,67.35,-0.2074,0.0029,0.2102,951.8765,0.1051,-432.904781,-432.898365,-432.897421,-432.935699,24.913,-1476.7759155461,-1485.192693763,-1492.896621756,-1379.425424304
gdb_26936,Cc1c(cc[nH]1)C2CC2,2.89668,1.2656,0.95255,1.888,87.92,-0.1859,0.0497,0.2357,1279.0181,0.17198,-366.043576,-366.034681,-366.033736,-366.078047,33.465,-1997.069982824,-2009.264365221,-2020.525641735,-1862.7083832531
gdb_9549,CCC1(C)CCC1O,2.63614,1.58136,1.48198,1.2452,77.75,-0.2514,0.0781,0.3296,1043.4311,0.198927,-350.201447,-350.192025,-350.191081,-350.234855,35.638,-2011.569205778,-2025.2093689111,-2037.657892453,-1865.663323134
gdb_86606,OC1CC(C2CO2)C1=O,3.8425,0.98013,0.8332,0.7201,69.51,-0.2529,-0.0352,0.2177,1341.323,0.133879,-458.934138,-458.92522,-458.924276,-458.968822,31.663,-1667.6585057651,-1677.1715422051,-1686.6544582131,-1553.027044172
gdb_36353,N#CCC1OC11COC1,5.64235,0.80413,0.76512,3.2819,69.81,-0.2693,0.0203,0.2897,1437.0063,0.123073,-437.848444,-437.840023,-437.839079,-437.882573,29.815,-1601.956430938,-1610.892786607,-1619.7827066101,-1493.610099489
gdb_23903,C(C#CC(F)(F)F)O,4.76814,0.85562,0.83555,3.8806,48.37,-0.2834,-0.0077,0.2757,1295.8205,0.066669,-528.85574,-528.847473,-528.846529,-528.890587,27.172,-1096.298383576,-1100.8873568931,-1106.8129243801,-1024.3293763661
gdb_2771,OC1CNC1C=O,4.56569,2.11812,1.64945,3.5421,54.22,-0.2421,-0.0326,0.2096,743.652,0.112975,-361.683558,-361.676566,-361.675622,-361.714981,24.77,-1306.18508386,-1314.239789384,-1321.944972395,-1214.394949867
gdb_15489,N=C1NC=NC1C=O,3.06151,2.27382,1.53193,4.2097,61.1,-0.2385,-0.0327,0.2058,800.1441,0.09603,-394.80135,-394.794237,-394.793293,-394.833352,25.13,-1315.720083115,-1322.810307306,-1329.921866803,-1228.176930034
gdb_61984,CC(CNC(C)=O)C#C,4.10442,0.7452,0.72286,3.4318,82.99,-0.2467,0.03,0.2767,1638.7275,0.167748,-403.156942,-403.14591,-403.144966,-403.194888,38.47,-1931.5323153551,-1942.3850835101,-1953.646987533,-1799.095285887
gdb_65293,CC1(OC11COC1)C#N,2.81769,1.3205,1.06746,3.243,69.77,-0.2707,-0.0062,0.2645,1134.2945,0.12213,-437.852299,-437.843665,-437.842721,-437.88582,31.028,-1604.3754781331,-1613.178174385,-1622.068094388,-1495.647621212
gdb_86688,CC1CN(C=O)C1C#C,2.31085,1.32933,0.93854,4.1381,80.33,-0.2441,0.0175,0.2616,1261.9939,0.145842,-401.925064,-401.915578,-401.914634,-401.960932,33.605,-1786.369403367,-1796.415194948,-1806.491106961,-1665.999371969
gdb_28002,c1c(cn(c1O)C=O)O,2.60848,1.39707,0.9098,5.4388,68.55,-0.1964,-0.0237,0.1727,1172.482,0.100309,-473.865983,-473.85766,-473.856716,-473.898787,30.599,-1476.6290784401,-1483.849196994,-1491.553124987,-1380.566235666
gdb_70291,OC12CC1CC(C=O)=C2,4.09105,1.0611,0.93635,3.7653,78.13,-0.2446,-0.0568,0.1879,1235.9631,0.135341,-421.834126,-421.82606,-421.825116,-421.866645,30.986,-1741.5759284201,-1751.624230037,-1761.107146045,-1625.841933514
gdb_100734,C[NH2+]C(C)C(C)C([O-])=O,2.7275,1.00641,0.81952,14.7487,82.3,-0.1686,-0.0066,0.162,1464.3525,0.192626,-441.457007,-441.44623,-441.445286,-441.493376,38.827,-1982.807330763,-1995.5965916921,-2008.0444877251,-1835.7537341581
gdb_41296,C1CC23CC4OC2C4N13,3.69945,1.74158,1.64,1.169,74.37,-0.2209,0.0767,0.2976,881.736,0.150361,-401.849847,-401.843816,-401.842872,-401.879814,26.383,-1739.1700589141,-1751.3838940901,-1761.459806103,-1615.0970969071
gdb_125634,Cc1c(c([nH]n1)O)CO,2.34454,1.56182,0.96692,1.7209,70.92,-0.2098,0.0422,0.252,1180.3029,0.13696,-455.169159,-455.16039,-455.159445,-455.202582,32.456,-1654.261188615,-1663.867096387,-1673.349384886,-1538.478248007
gdb_58619,CC(O)C1(CO1)C(C)=O,2.35661,1.42495,1.09001,2.002,71.33,-0.2507,-0.0292,0.2215,1174.7291,0.155629,-460.163047,-460.153088,-460.152144,-460.197971,36.257,-1810.9583435321,-1821.595248591,-1832.264156609,-1683.106522327
gdb_73792,CC1=C(CCNC1=O)N,2.13895,1.78659,1.00794,5.1699,81.44,-0.205,-0.0024,0.2026,1170.4157,0.161234,-419.272058,-419.263158,-419.262213,-419.305274,34.021,-1855.1644700551,-1866.465907145,-1877.134187654,-1726.136696984
gdb_26771,Cc1c(nc([nH]1)C#C)N,3.6075,1.13024,0.86675,3.1888,87.51,-0.1851,-0.0097,0.1754,1292.0737,0.124309,-396.944465,-396.935412,-396.934468,-396.978025,33.329,-1638.011215551,-1646.550985532,-1655.440905535,-1529.2036649871
gdb_99386,COC(=O)CCNC=O,4.32256,0.675,0.62859,3.3,70.22,-0.2546,0.0135,0.2681,1764.5362,0.145714,-476.281802,-476.271381,-476.270437,-476.319627,34.435,-1736.8740034831,-1746.3318191311,-1756.407731144,-1617.219959854
gdb_10034,CN=C(CC#C)OC,3.46671,1.39404,1.12366,1.5324,72.23,-0.2499,0.0072,0.257,1093.4347,0.138513,-363.816396,-363.806705,-363.805761,-363.851285,33.244,-1622.0273063031,-1631.055278286,-1640.538821803,-1510.170061999
gdb_30653,CCC(O)C1=CC=CN1,4.01389,0.97649,0.81209,0.7952,82.35,-0.2004,0.0382,0.2386,1432.3644,0.171895,-403.190149,-403.181015,-403.180071,-403.2244,34.435,-1952.3700067181,-1964.413786955,-1975.675690978,-1817.614331495
gdb_94417,CN1CCC11COC1=O,2.58435,1.36386,1.29491,4.529,72.33,-0.2274,-0.0017,0.2257,1091.1677,0.147522,-439.080053,-439.071661,-439.070717,-439.113229,30.867,-1746.9505430051,-1757.6822019231,-1767.758113936,-1624.635233707
gdb_42987,O=C1C2OC2CC11CN1,2.82729,1.72301,1.29179,1.9714,68.98,-0.2539,-0.0423,0.2116,971.7277,0.125482,-437.865642,-437.858473,-437.857529,-437.897329,27.805,-1612.7483307201,-1622.470327657,-1631.36024766,-1502.8696222931
gdb_26248,CN(C)c1ccc([nH]1)O,3.87315,1.02171,0.87536,0.4502,80.25,-0.1627,0.0658,0.2285,1353.7237,0.158939,-419.223086,-419.213585,-419.212641,-419.25747,35.244,-1824.4340993071,-1835.3584034881,-1846.027311506,-1696.1392567481
gdb_88270,CC1OC1C(=O)C(N)=O,3.19005,1.05743,0.94968,2.1988,67.34,-0.2452,-0.0766,0.1686,1268.2902,0.122213,-475.049326,-475.040099,-475.039155,-475.084,32.944,-1591.3358411131,-1599.765797019,-1608.6557170221,-1483.075478397
gdb_37960,C1C2C3C1OCCCN23,2.53792,1.98811,1.422,0.9659,77.58,-0.2229,0.0849,0.3078,970.363,0.174259,-403.100132,-403.093209,-403.092265,-403.131016,29.15,-1895.883529065,-1909.314731701,-1920.576635724,-1759.015031039
gdb_11647,OC1C2CC1(C2)C#C,3.24938,1.87803,1.48315,1.4885,72.33,-0.2452,0.0405,0.2857,882.6074,0.130037,-346.517104,-346.509838,-346.508894,-346.548255,28.712,-1583.1656739331,-1592.8274300061,-1601.717977518,-1475.956388792
gdb_115424,COC1CCC(C1)C#C,3.99101,0.90205,0.82076,1.7091,85.69,-0.2491,0.0608,0.3098,1466.1662,0.181865,-387.063764,-387.054204,-387.05326,-387.098772,35.39,-2021.666453097,-2034.3320947531,-2046.186994781,-1881.00842822
gdb_107212,COC12CC1N1CC1C2,3.91078,1.26023,1.13215,2.3614,77.99,-0.2264,0.0802,0.3067,1143.2384,0.171493,-403.093219,-403.085168,-403.084224,-403.125604,31.807,-1891.545559348,-1904.268931832,-1915.530835855,-1755.618952331
gdb_93005,CC1CC=CC2(C)OC12,2.68374,1.51549,1.10632,1.6892,83.71,-0.2356,0.0066,0.2422,1175.419,0.182465,-387.101501,-387.092809,-387.091865,-387.13427,34.19,-2045.34676023,-2058.5570796981,-2070.411979726,-1903.2837427021
gdb_132375,c1c(cc(cc1N)F)N,1.821,1.77634,0.9007,2.5766,77.86,-0.1949,0.0239,0.2189,1208.5312,0.125527,-442.102292,-442.09429,-442.093346,-442.134294,32.09,-1652.417567173,-1661.6168491131,-1670.506769116,-1542.771664585
gdb_98106,OCC(=O)C(=O)C1CN1,4.34499,0.88207,0.77855,1.6114,68.76,-0.2643,-0.1047,0.1596,1423.2131,0.122434,-475.013437,-475.004281,-475.003337,-475.048553,31.829,-1568.8151706121,-1577.289679657,-1586.17959966,-1460.832166874
gdb_107729,CCC12OC3(C)CC1C23,3.45435,1.24055,1.14103,1.4201,82.58,-0.2225,0.0898,0.3123,1202.0062,0.18116,-387.043782,-387.035019,-387.034075,-387.076957,34.196,-2009.1275682591,-2022.293334588,-2034.148234616,-1867.319319385
gdb_15504,N=C1OCCN1C=O,3.72151,1.94373,1.31356,5.956,60.94,-0.2545,-0.0115,0.243,874.1128,0.108574,-415.893585,-415.886491,-415.885547,-415.925434,25.067,-1385.526694311,-1393.517393917,-1401.221949419,-1291.254134714
gdb_73058,CC12COC1C2NC=O,2.75849,1.2331,1.00095,2.5843,74.01,-0.2373,0.0291,0.2664,1217.7858,0.14695,-439.065314,-439.056575,-439.05563,-439.099526,31.931,-1737.7016878541,-1748.215601149,-1758.290885653,-1616.0364778801
gdb_20739,Cc1c(=O)cc[nH]n1,3.33452,2.3341,1.3846,4.8095,67.66,-0.2242,-0.0323,0.1919,840.7076,0.109028,-378.759488,-378.752628,-378.751684,-378.790451,25.765,-1438.055472701,-1446.193636922,-1453.898192424,-1343.4829638021
gdb_95492,OC1CCC=CC(=O)C1,2.11597,1.52764,0.92597,2.5331,79.18,-0.2405,-0.0516,0.1888,1240.2824,0.160207,-423.054602,-423.046087,-423.045143,-423.088161,32.366,-1879.5839827901,-1891.1276383541,-1901.796546372,-1751.1316354721
gdb_3187,CC1(CO1)C1CO1,5.07771,2.06172,1.84398,0.3845,56.86,-0.2646,0.0768,0.3414,729.8689,0.123674,-345.608658,-345.601692,-345.600748,-345.639601,25.461,-1407.788831104,-1416.749032115,-1425.047211131,-1309.3201188241
gdb_23657,c1cc(cc(c1)F)N,3.73583,1.7933,1.21295,2.5205,68.15,-0.2065,0.0048,0.2113,913.5594,0.108812,-386.757035,-386.750478,-386.749534,-386.787461,26.128,-1488.560534566,-1496.889461523,-1504.594017025,-1394.046384004
gdb_122110,CCC(OCCO)C=O,1.96442,0.9657,0.73106,2.186,76.66,-0.2498,-0.035,0.2148,1614.4933,0.178819,-461.360322,-461.34933,-461.348385,-461.398245,37.787,-1934.4075615931,-1946.1733553431,-1958.0276278621,-1795.0666781071
gdb_82109,OC1C2OC2C1C1CC1,2.99826,1.29053,1.05517,1.762,74.85,-0.2444,0.0752,0.3196,1178.5891,0.159106,-422.965321,-422.957122,-422.956178,-422.998694,31.561,-1823.5593517611,-1835.301300169,-1845.970208187,-1694.990287769
gdb_59311,CC(C)C1OC(=O)C1N,2.61913,1.23514,0.92786,3.0831,75.44,-0.2459,0.004,0.2499,1300.0511,0.170189,-440.314163,-440.304387,-440.303443,-440.348809,35.76,-1893.5140550811,-1905.1543470311,-1916.4162510541,-1758.750222241
gdb_19003,O=C1NC2C3CC2C13,5.33636,1.93528,1.70914,3.7086,64.83,-0.2387,0.0135,0.2521,763.029,0.121814,-362.647948,-362.642313,-362.641369,-362.677427,23.262,-1516.667290185,-1526.463333184,-1534.760884691,-1414.786183963
gdb_116283,OCC1CCCC1C=O,1.76815,1.51499,0.88318,1.7303,78.98,-0.2467,-0.0216,0.2251,1331.4838,0.182517,-424.244098,-424.23463,-424.233686,-424.279395,34.486,-1998.1518083401,-2010.8745533151,-2022.729453343,-1857.4191098921
gdb_94371,CC1COC11CN2CC12,2.96302,1.41353,1.21426,2.9893,77.96,-0.229,0.0702,0.2992,1109.098,0.170978,-403.082748,-403.074531,-403.073587,-403.115769,31.725,-1884.974912609,-1897.594118599,-1908.856022622,-1749.447401316
gdb_132547,Cc1cnc(cc1N)F,3.14218,1.3182,0.93459,4.8876,75.41,-0.2289,-0.0058,0.2231,1178.5318,0.125329,-442.110132,-442.102237,-442.101292,-442.142217,30.672,-1657.337237733,-1666.6036631361,-1675.49295563,-1547.743418392
gdb_46156,O=C1COC(CN1)C#N,4.80334,1.02482,0.87054,2.2158,66.91,-0.2591,-0.005,0.2541,1233.7399,0.114028,-453.981105,-453.973176,-453.972232,-454.01398,28.86,-1536.5982310431,-1544.9541408871,-1553.2510648851,-1433.842377275
gdb_102377,CCC(CC)(CO)C#N,1.67993,1.47594,1.04603,3.2348,81.85,-0.2807,0.0315,0.3122,1301.1872,0.192327,-404.370186,-404.359235,-404.358291,-404.405986,39.629,-2065.0022246371,-2077.6829265091,-2090.130822542,-1917.8475990831
gdb_133144,Cc1cn[nH]c(=O)c1F,2.3322,1.85269,1.03914,3.7341,68.35,-0.2402,-0.0564,0.1838,1057.9314,0.10125,-478.012996,-478.005226,-478.004282,-478.045826,28.202,-1460.05029066,-1467.617421691,-1475.321349684,-1364.038903624
gdb_77831,OC1C2C(=N)OCC12O,2.48587,1.53842,1.35388,3.0707,66.15,-0.2518,0.0124,0.2642,1002.8755,0.124069,-475.010633,-475.002479,-475.001535,-475.043074,31.112,-1567.055635376,-1576.158908439,-1585.048828442,-1457.394045063
gdb_97445,CN=COCC1(CC1)O,3.05767,1.05581,0.90531,2.2997,78.99,-0.2312,0.0137,0.2449,1368.6057,0.169518,-440.269614,-440.260168,-440.259223,-440.304098,35.141,-1865.55915664,-1877.40652656,-1888.667803074,-1730.693667342
gdb_71134,OC12CC3C(CC1)N3C2,2.75211,1.81964,1.53861,1.8927,76.23,-0.218,0.0672,0.2852,947.3807,0.174467,-403.149489,-403.142294,-403.141349,-403.180564,30.18,-1926.8554907781,-1940.116010966,-1951.37728748,-1790.1068469711
gdb_95693,CC1CCOC(=N)OC1,2.88215,1.34783,1.03078,4.1228,76.25,-0.2555,0.0256,0.2811,1202.068,0.171831,-440.292733,-440.283917,-440.282972,-440.326571,32.866,-1880.0665372111,-1892.309237801,-1903.570514315,-1744.795677099
gdb_28927,c1cnc(c(c1O)O)O,2.42748,1.86862,1.05585,1.3441,67.48,-0.218,0.0004,0.2184,1035.0339,0.102384,-473.897259,-473.889725,-473.88878,-473.928886,29.382,-1496.2550499241,-1503.970273079,-1511.673573563,-1399.453629057
gdb_94534,OC1CNC1C(=O)C=O,2.80059,1.16085,1.07224,2.0458,66.99,-0.2394,-0.1044,0.1349,1175.1811,0.122869,-475.000495,-474.991739,-474.990795,-475.035064,31.04,-1560.6939491341,-1569.4194617791,-1578.309381782,-1452.367697973
gdb_5790,C1NC1C1=COC=N1,6.24431,1.42218,1.25356,0.9236,62.89,-0.2333,0.0055,0.2387,933.4275,0.109708,-378.719602,-378.713176,-378.712232,-378.7508,23.61,-1413.026648727,-1421.437151854,-1429.141707356,-1318.601604443
gdb_120451,CC1CC(CCO)C1=O,3.54585,0.82168,0.72973,1.981,79.84,-0.2359,-0.0179,0.218,1608.4501,0.180497,-424.236478,-424.226235,-424.225291,-424.272477,36.473,-1993.37018976,-2005.6066152601,-2017.4615152881,-1853.0780026301
gdb_88705,CC1NC1C1NC1C#N,3.44802,0.98027,0.83029,4.0227,77.98,-0.2558,0.0149,0.2707,1386.9793,0.147927,-398.087197,-398.078236,-398.077292,-398.121934,32.527,-1727.234210225,-1737.608816522,-1747.684728535,-1605.794275982
gdb_125248,Cc1cc(n[nH]1)CCO,6.50152,0.72607,0.66184,2.7966,79.22,-0.2299,0.0287,0.2586,1681.6733,0.159564,-419.233834,-419.224118,-419.223174,-419.270092,34.015,-1831.1785660391,-1841.9679557851,-1852.636863803,-1704.059675346
gdb_29714,Cn1c(cc(c1N)O)O,2.47354,1.5496,0.96339,1.4759,72.32,-0.1622,0.0697,0.2319,1171.8165,0.134856,-455.160878,-455.150802,-455.149858,-455.195735,35.788,-1649.0647865861,-1657.850540095,-1667.333456103,-1534.181693884
gdb_107251,CCC12OC1C1CC21O,2.47504,1.65215,1.2031,1.1077,74.5,-0.2274,0.06,0.2874,1087.0628,0.157166,-422.947905,-422.939283,-422.938339,-422.980789,33.729,-1812.6306550171,-1824.107167118,-1834.776075136,-1683.754739124
gdb_101783,CCC(C)OCC(C)=O,2.62435,0.8582,0.68399,3.3494,84.07,-0.243,-0.0095,0.2335,1734.1395,0.20093,-425.447189,-425.435573,-425.434629,-425.485662,40.291,-2125.2506187451,-2138.402579876,-2151.443471914,-1973.139927109
gdb_9152,COC(C)C#CCO,5.19202,0.76993,0.70542,1.4092,74.87,-0.2458,0.0317,0.2775,1614.3382,0.150165,-384.886883,-384.876596,-384.875652,-384.923675,34.358,-1678.1868517671,-1687.72938113,-1697.805920652,-1560.8903594511
gdb_97698,C#CC1(CC1)C#CCO,2.95917,0.78637,0.68429,1.4267,85.86,-0.2376,0.0228,0.2604,1657.6567,0.133033,-384.603117,-384.593235,-384.592291,-384.639173,35.395,-1733.291554602,-1742.2009273841,-1751.683843392,-1620.0330827011
gdb_79963,CC1C2C=CC(C)C12C,1.79815,1.73216,1.52957,0.2003,90.4,-0.2203,0.0219,0.2421,1117.8136,0.205736,-351.16317,-351.153941,-351.152997,-351.196122,36.588,-2220.3778456,-2235.0289257321,-2248.06981777,-2065.3147241191
gdb_24354,c1c2c(c[nH]1)OCCO2,3.54013,1.62673,1.14982,0.7392,71.23,-0.1889,0.0499,0.2388,1010.6016,0.127392,-437.904362,-437.897353,-437.896409,-437.935574,27.898,-1637.0454792,-1646.8678775771,-1655.75779758,-1526.8687039981
gdb_104586,CCC1(CC([O-])=O)C[NH2+]1,2.6736,1.08419,0.95633,5.8369,74.91,-0.2504,0.0232,0.2736,1323.9938,0.170577,-440.306305,-440.296905,-440.29596,-440.341436,34.601,-1888.5830893591,-1900.459324693,-1911.720601207,-1754.123598384
gdb_90223,CC1CC23CCC12CO3,2.56238,1.65024,1.47827,1.8055,80.83,-0.2267,0.058,0.2848,1030.9342,0.182761,-387.018249,-387.010224,-387.00928,-387.050446,32.399,-1993.1053809621,-2006.7342489331,-2018.589148961,-1850.6834282861
gdb_74678,CC1=CC2N=CN3C2C13,3.20607,1.73651,1.54168,2.2517,76.4,-0.2361,-0.0061,0.23,921.2557,0.138233,-380.856146,-380.849303,-380.848359,-380.887091,27.586,-1731.1944195241,-1742.0101646481,-1751.493080656,-1614.368558958
gdb_85970,CC1(CC(O)C1)C1CC1,3.3099,0.97731,0.92598,1.4836,85.32,-0.2525,0.0776,0.3301,1395.4098,0.204845,-388.265583,-388.255982,-388.255038,-388.300065,37.333,-2147.967072054,-2162.3840913291,-2175.424983367,-1993.6080156711
gdb_96652,CN=C(N)N1CCC1=O,3.31381,1.16389,0.87714,0.8363,78.8,-0.2249,-0.0032,0.2217,1310.0668,0.147775,-435.304741,-435.295485,-435.294541,-435.339026,33.416,-1727.069175358,-1737.258038991,-1747.333951004,-1605.089583375
gdb_109043,CCC1=CC2OC2C1O,3.04846,1.28727,1.04494,1.9904,76.46,-0.2441,-0.0065,0.2377,1194.8435,0.159219,-423.014014,-423.005467,-423.004523,-423.047444,32.497,-1854.114647498,-1865.6382227741,-1876.307130792,-1725.581351519
gdb_62329,OC1(C#C)C2C3NC3C12,4.21766,1.30982,1.16404,4.0261,74.84,-0.2271,0.0342,0.2613,1049.0072,0.122987,-400.611533,-400.60408,-400.603136,-400.643007,30.535,-1589.9684990021,-1599.5129108921,-1608.402830895,-1480.2121548301
gdb_3369,CC1C2OCOC12,4.57111,2.64766,2.5158,1.1028,56.14,-0.2459,0.0922,0.3381,624.8042,0.125739,-345.627428,-345.621103,-345.620159,-345.65761,23.289,-1419.5671750341,-1428.929609314,-1437.22778833,-1320.620928405
gdb_1392,CC#CC(C)C=O,4.88295,1.31865,1.09265,2.8947,67.12,-0.2428,-0.0256,0.2172,1070.4587,0.12176,-308.508254,-308.499391,-308.498446,-308.544744,28.802,-1481.4602702311,-1489.2307141781,-1497.528265685,-1386.728374046
gdb_80392,CC1N2CC(C)(C)C12C,2.13979,1.5558,1.30118,1.6585,89.02,-0.2176,0.0764,0.294,1178.4798,0.215811,-368.381197,-368.371112,-368.370168,-368.415053,39.239,-2208.244959085,-2223.246816748,-2236.880704791,-2046.755517935
gdb_95559,CC1CCC=CC=CC1,2.29813,1.44697,1.05463,0.3949,94.11,-0.2152,-0.0098,0.2053,1253.979,0.207845,-351.172389,-351.163647,-351.162703,-351.205235,34.961,-2226.1628510711,-2241.1195280861,-2254.160420124,-2071.0332136361
gdb_75964,CN1C(=N)COCC1=N,2.1447,1.95764,1.064,2.5432,77.38,-0.2318,-0.0045,0.2273,1107.4636,0.149675,-435.2822,-435.273642,-435.272697,-435.3166,31.244,-1712.924494989,-1723.551359904,-1733.626644408,-1591.017066541
gdb_35456,N#CC1CC2OC12C#N,2.4933,1.4738,1.11143,5.572,68.26,-0.3032,-0.0278,0.2754,1059.6482,0.089088,-415.584687,-415.577146,-415.576202,-415.617152,27.359,-1424.860840958,-1431.6837463151,-1438.794678303,-1335.474693944
gdb_119239,COCC1(OC1C)C=O,2.09396,1.23596,0.91065,3.0281,74.41,-0.2529,-0.032,0.2209,1358.446,0.155068,-460.138945,-460.128707,-460.127763,-460.174805,35.396,-1795.8341216141,-1806.295951662,-1816.96485968,-1668.569648833
gdb_55449,[O-]C(=O)C1CCNC=[NH+]1,3.4826,1.22034,0.93997,7.0448,69.88,-0.2367,0.0096,0.2463,1192.767,0.138691,-455.203321,-455.195317,-455.194373,-455.23638,29.714,-1675.6981510731,-1685.7841032301,-1695.267019238,-1559.686797189
gdb_116253,COC1CCCC1C#C,2.12347,1.43447,1.04406,1.6177,83.86,-0.2452,0.0507,0.2959,1253.0246,0.181946,-387.059395,-387.049789,-387.048844,-387.094256,35.361,-2018.924866276,-2031.561642518,-2043.415915037,-1878.174597576
gdb_70364,CC12OC1CC1OCC21,2.82393,1.71532,1.37053,2.9442,73.83,-0.239,0.0826,0.3217,1000.0657,0.160112,-423.007131,-422.999573,-422.998629,-423.0389,29.974,-1849.7955030511,-1861.9396847281,-1872.608592746,-1720.2199146231
gdb_92961,OC1CC=CC11COC1,2.80156,1.45521,1.2113,2.7925,76.11,-0.2443,0.0047,0.249,1081.8049,0.160032,-423.00752,-422.99942,-422.998476,-423.040489,31.147,-1850.0396040521,-1861.843675851,-1872.512583869,-1721.2170264241
gdb_33148,Cc1cn(cn1)CCO,4.89965,0.78097,0.71535,3.471,78.92,-0.2132,0.0347,0.2479,1596.0562,0.159654,-419.242919,-419.233435,-419.232491,-419.278301,33.434,-1836.879485304,-1847.814457138,-1858.483365156,-1709.210896727
gdb_22411,ON=C1CC2(CCO2)C1,4.9573,0.88526,0.86148,1.7283,76.57,-0.2436,0.0028,0.2464,1369.039,0.146213,-439.013327,-439.004793,-439.003849,-439.047202,31.941,-1705.079377471,-1715.7219301111,-1725.797842124,-1583.202696964
gdb_48012,O=CC#CC1CN=CO1,5.6203,0.6985,0.66345,2.2226,74.87,-0.2702,-0.0721,0.1981,1603.0161,0.100496,-436.666423,-436.658074,-436.65713,-436.701423,27.95,-1488.0792351631,-1495.2836659921,-1502.987593985,-1393.6504258251
gdb_89201,CC1NC2(C)C1OC2=N,2.53652,1.57335,1.22214,3.377,76.96,-0.2331,0.0264,0.2595,1098.7601,0.158893,-419.185045,-419.176371,-419.175426,-419.218039,33.142,-1800.563029438,-1812.0062835621,-1822.674564071,-1671.395949369
gdb_98086,CCC(=O)C(=N)N1CC1,3.65607,1.01845,0.8257,2.0994,79.3,-0.2446,-0.0542,0.1903,1417.0478,0.157656,-419.201954,-419.19228,-419.191336,-419.23748,34.314,-1811.173579119,-1821.989324243,-1832.658232261,-1683.595351838
gdb_61170,CC(CC#N)C(C)(C)O,2.78614,0.95192,0.8685,4.1042,82.54,-0.2789,0.0389,0.3178,1442.6755,0.191179,-404.37823,-404.367336,-404.366392,-404.413813,40.425,-2070.049907033,-2082.7663769181,-2095.214272951,-1922.759112026
gdb_91041,CC1CC2N3CC3C12O,2.19555,1.77049,1.49632,2.5645,77.36,-0.2202,0.0639,0.2841,1016.8556,0.170752,-403.071679,-403.063428,-403.062483,-403.103792,33.142,-1878.0290154881,-1890.626886172,-1901.888162686,-1741.931726023
gdb_63748,CC1(CC2(C1)COC2)C,3.58807,1.04989,0.9553,2.0352,85.26,-0.2412,0.0603,0.3015,1345.1286,0.204568,-388.266742,-388.257308,-388.256364,-388.301175,36.095,-2148.6943549851,-2163.2161682631,-2176.257060301,-1994.3045506611
gdb_14933,C1COCC=C1C=O,4.69249,1.44055,1.144,2.615,69.78,-0.2523,-0.0561,0.1962,1001.9105,0.131292,-383.761698,-383.75455,-383.753605,-383.79326,26.496,-1599.9747575161,-1609.709932142,-1618.599852145,-1492.767354902
gdb_51266,O=CNC1=CC2OC2C1,4.3822,1.07795,0.92297,3.2301,74.27,-0.2232,-0.0188,0.2044,1216.1403,0.125204,-437.899985,-437.892416,-437.891471,-437.932563,28.645,-1634.2988723071,-1643.769865644,-1652.659158138,-1524.979274399
gdb_102460,CCC(=O)C(CO)OC,2.21114,1.03909,0.84258,3.1261,75.73,-0.2397,-0.0208,0.2189,1479.0846,0.178879,-461.367799,-461.356678,-461.355734,-461.405097,38.459,-1939.0994463861,-1950.7842914751,-1962.639191503,-1799.366369775
gdb_53469,CC#CCC(=O)C(C)O,2.60823,0.87129,0.74686,3.2707,80.39,-0.2495,-0.0283,0.2212,1589.0547,0.155169,-423.024781,-423.013873,-423.012928,-423.062628,37.502,-1860.8710369011,-1870.9130634281,-1881.581343937,-1735.1094481751
gdb_118490,CCCC(CO)C1CC1,2.16244,0.97088,0.70807,1.7329,89.17,-0.2522,0.0866,0.3388,1685.8726,0.227999,-389.480107,-389.469228,-389.468284,-389.51644,40.069,-2282.240192856,-2297.6323611171,-2311.859245165,-2115.67169386
gdb_110057,CCC1C(O)COC1C,2.14334,1.42878,1.06306,1.2701,80.99,-0.245,0.069,0.314,1261.8235,0.205723,-425.437826,-425.428004,-425.42706,-425.47282,37.061,-2119.375251978,-2133.652964255,-2146.693856293,-1965.081456531
gdb_50573,O=CC1CC2CC2CO1,3.4869,1.19655,0.9905,2.8617,75.15,-0.2538,-0.0279,0.2259,1204.7901,0.159887,-423.025045,-423.016976,-423.016032,-423.058215,30.669,-1861.036699277,-1872.860223855,-1883.529131873,-1732.3402509581
gdb_11905,OC1CC2(CC2)C=C1,4.26847,1.53729,1.37336,1.7612,74.39,-0.2336,0.0123,0.246,955.6683,0.154646,-347.799774,-347.792346,-347.791402,-347.83156,29.187,-1760.2010230491,-1771.5382281521,-1781.614767674,-1640.019244351
gdb_82224,CC1C2NC2C2CC1O2,2.41533,2.00628,1.47127,1.489,76.65,-0.235,0.0683,0.3033,970.5039,0.174033,-403.112704,-403.105482,-403.104538,-403.143912,29.998,-1903.772572213,-1917.0161496581,-1928.278053681,-1767.107387103
gdb_85512,OC1CC(=N)OC1C=O,2.80346,1.36655,1.09847,2.1242,66.3,-0.2662,-0.0621,0.2042,1097.4701,0.123911,-475.042862,-475.034738,-475.033794,-475.076196,30.112,-1587.2796229371,-1596.4017212701,-1605.2916412731,-1478.178398161
gdb_14613,C#CCOCCC=O,12.91081,0.62249,0.60785,2.5942,69.45,-0.2572,-0.0293,0.228,1724.5201,0.126341,-383.695053,-383.685687,-383.684743,-383.730642,31.122,-1558.154420211,-1566.497779875,-1575.388327387,-1453.47399634
gdb_113809,CC1NC1C1OC1CO,2.90261,0.98125,0.89972,3.1909,75.44,-0.2523,0.0624,0.3147,1389.7552,0.169808,-440.227708,-440.218084,-440.21714,-440.263212,34.941,-1839.2627644861,-1850.998437804,-1862.260341827,-1705.037334368
gdb_98556,OCC(=O)C12CC1CO2,3.52602,1.14708,0.9527,3.7204,70.8,-0.255,-0.0368,0.2182,1223.2581,0.134339,-458.930658,-458.922247,-458.921303,-458.964171,31.133,-1665.4747744451,-1675.3059579481,-1684.788873956,-1550.108499813
gdb_25508,c1c(cncn1)NC=O,4.44192,1.15264,0.91516,4.0452,73.63,-0.2527,-0.0456,0.2071,1173.7869,0.103947,-432.940199,-432.933052,-432.932108,-432.972457,26.122,-1499.001029308,-1506.959098446,-1514.663026439,-1402.491400126
gdb_79395,CC12OC3C1C(O)C23C,2.18744,1.72922,1.56397,2.2528,75.33,-0.2245,0.0727,0.2972,1001.5329,0.156872,-422.945274,-422.936596,-422.935651,-422.977848,33.705,-1810.9796788381,-1822.421050435,-1833.089330944,-1681.9092351551
gdb_116013,COC1CCC=C1CO,1.82482,1.49156,0.86559,0.9959,81.64,-0.2362,0.0232,0.2594,1367.117,0.182001,-424.222358,-424.212647,-424.211702,-424.25736,35.257,-1984.5097626801,-1997.080022968,-2008.934295487,-1843.591949077
gdb_124203,CC#CCn1nnnn1,4.51798,0.80646,0.79046,5.264,71.15,-0.28,-0.0459,0.2341,1464.5453,0.100078,-428.966352,-428.957728,-428.956784,-429.003339,28.12,-1354.537162346,-1361.567773182,-1369.2717011751,-1260.634833059
gdb_15926,N#CC12CCN1CC2,3.47612,1.95314,1.57765,4.708,68.54,-0.2364,0.0035,0.2399,845.9463,0.131986,-342.751845,-342.74481,-342.743866,-342.783757,26.263,-1569.592654263,-1579.398737406,-1588.289284918,-1462.500713305
gdb_99166,CCC(=O)NC1COC1,5.13006,0.68954,0.67756,2.9237,77.58,-0.2495,0.0251,0.2746,1730.7001,0.17011,-440.298291,-440.288406,-440.287461,-440.335033,34.362,-1883.5542322331,-1895.126125702,-1906.387402216,-1750.1056582571
gdb_82332,OC1C2OC2CC11CN1,2.59233,1.75486,1.28964,1.1278,70.11,-0.2427,0.0657,0.3083,1000.6209,0.149122,-439.043983,-439.036424,-439.03548,-439.076036,30.062,-1724.3162933751,-1735.57066729,-1745.646579303,-1601.29629147
gdb_5541,Cc1cc[nH]c1OC,3.06497,1.97966,1.29717,1.9294,71.47,-0.1897,0.0542,0.2439,957.8914,0.141955,-363.88951,-363.881014,-363.88007,-363.923032,30.236,-1667.906999329,-1677.684844567,-1687.168388084,-1555.191950222
gdb_87220,OC1CC1(O)CC1CN1,4.16152,0.86255,0.83472,1.6526,74.99,-0.2373,0.0531,0.2904,1439.2167,0.169672,-440.228614,-440.219165,-440.218221,-440.263427,35.592,-1839.8312876401,-1851.676775033,-1862.9386790561,-1705.172248803
gdb_61441,NC(=O)C([NH3+])CC([O-])=O,3.19415,0.93347,0.78205,5.3923,65.76,-0.2507,0.0034,0.2541,1404.7973,0.13612,-492.353844,-492.344369,-492.343425,-492.388943,33.97,-1633.476835517,-1642.639094426,-1652.122010434,-1518.489576321
gdb_64190,CC1(O)CCC1(O)C=O,2.3243,1.4069,1.3484,3.1503,72.08,-0.2589,-0.0293,0.2297,1087.326,0.155994,-460.167393,-460.157884,-460.15694,-460.20109,36.08,-1813.6854976461,-1824.6047817551,-1835.2736897731,-1685.0637228981
gdb_127785,Cn1c2conc2nn1,3.69893,1.65181,1.15022,5.9543,67.3,-0.2467,-0.0696,0.177,969.2638,0.091007,-448.865467,-448.858789,-448.857844,-448.896801,24.729,-1303.501855376,-1310.865045982,-1317.975350461,-1212.789781845
gdb_45684,N=C1CN=C2OCC2O1,3.66188,1.48477,1.13534,3.8143,67.6,-0.261,-0.006,0.255,1020.2374,0.114668,-453.932261,-453.925327,-453.924383,-453.963835,26.553,-1505.948181447,-1514.928462746,-1523.225386744,-1402.37593847
gdb_92556,CC1CC2OCC3C1C23,2.45785,1.75718,1.69525,1.6224,80.14,-0.238,0.078,0.316,972.7372,0.185652,-387.094484,-387.086975,-387.086031,-387.126562,30.337,-2040.9435295771,-2054.8961921921,-2066.75109222,-1898.44690333
gdb_23032,CC(=NO)C1=NCCO1,3.98503,1.0419,0.83888,0.9948,76.97,-0.2379,-0.0357,0.2022,1339.0388,0.135493,-455.124535,-455.115535,-455.11459,-455.159315,31.595,-1626.259226999,-1635.720180192,-1645.202468691,-1511.327816104
gdb_130551,C#CC(=O)c1cnon1,3.7956,1.22904,0.92841,1.5797,65.11,-0.2966,-0.1041,0.1925,1123.4021,0.064475,-451.472341,-451.464969,-451.464025,-451.505048,25.843,-1218.029481995,-1223.180703376,-1229.105643354,-1141.9101302591
gdb_72901,CC12CCC1C1CC1O2,2.61144,1.80541,1.41646,1.2684,80.44,-0.2265,0.0781,0.3046,1015.722,0.183648,-387.075105,-387.067362,-387.066418,-387.106855,31.999,-2028.7830326661,-2042.5888581751,-2054.443758203,-1886.0805834671
gdb_54263,CC1(CCCC1)C(=O)N,2.76587,1.22808,1.11863,3.3444,80.89,-0.2377,0.0355,0.2732,1221.0854,0.194685,-404.406178,-404.396229,-404.395284,-404.44254,36.796,-2087.5875285651,-2100.8969944551,-2113.344262979,-1940.7855630691
gdb_59812,CC(C)N=CNC(=O)C,3.90648,0.66446,0.65114,1.9014,86.6,-0.2414,-0.0128,0.2286,1856.5164,0.179964,-420.456799,-420.445725,-420.444781,-420.496914,38.343,-1970.74849031,-1982.462828322,-1994.31772835,-1832.678940058
gdb_86799,CC1OC(CC#N)C=C1,3.23552,1.06225,0.88323,5.4189,78.58,-0.2516,-0.0041,0.2475,1322.7656,0.147138,-401.973315,-401.964541,-401.963597,-402.007612,32.012,-1816.6473401261,-1827.139918115,-1837.215830128,-1695.291492089
gdb_21114,CN1N=NN(C)C1=N,3.72273,2.09622,1.36415,1.4062,65.25,-0.2101,-0.0093,0.2008,878.1571,0.119045,-392.135728,-392.127485,-392.12654,-392.16925,27.835,-1364.327557764,-1372.485174764,-1380.782098762,-1264.007066425
gdb_124379,CC(=O)Oc1conn1,5.17507,1.04158,0.87174,3.5825,61.33,-0.2682,-0.0468,0.2214,1230.4508,0.087405,-489.885503,-489.877604,-489.876659,-489.91923,27.301,-1340.2738827761,-1346.870884893,-1353.981189372,-1251.1676047761
gdb_90413,CC1C2CN(C)C2C1=O,2.43613,1.50387,1.16357,3.1342,80.54,-0.2114,-0.0157,0.1958,1150.4072,0.170003,-403.123184,-403.114251,-403.113307,-403.156891,33.275,-1910.348866533,-1922.5187760791,-1933.780680102,-1775.251826414
gdb_132692,c1c(c(cnc1O)O)F,3.22171,1.35338,0.95303,0.849,64.38,-0.2203,-0.0239,0.1963,1102.1634,0.089724,-497.913609,-497.906447,-497.905503,-497.945088,27.801,-1409.9549921721,-1417.0150959311,-1424.126027919,-1319.83340461
gdb_52260,O=CCCC1CC=CC1,5.4857,0.65527,0.60923,2.7731,85.01,-0.2426,-0.0189,0.2237,1798.3108,0.182096,-387.115493,-387.106217,-387.105273,-387.151068,33.516,-2054.1268661581,-2066.97072037,-2078.825620398,-1913.8246388841
gdb_113644,CCC1CN1C(=O)C=O,2.94607,1.15241,0.90236,2.4434,75.19,-0.2492,-0.0784,0.1708,1301.525,0.145405,-439.090775,-439.081277,-439.080333,-439.125704,33.367,-1753.6786945031,-1763.7163284671,-1773.79224048,-1632.463408482
gdb_106327,COC12CC(C)C1C2O,2.86821,1.22823,1.05427,1.7797,79.2,-0.2308,0.0661,0.2969,1248.0508,0.180654,-424.180583,-424.170891,-424.169947,-424.21479,36.239,-1958.2955742051,-1970.8777571641,-1982.732657192,-1816.8788909471
gdb_69930,CC12OC1C1CC=CC21,3.36826,1.55074,1.33564,1.6585,79.71,-0.2338,0.0278,0.2616,1021.9423,0.15997,-385.86867,-385.861161,-385.860217,-385.900294,30.183,-1899.5858321651,-1911.761389292,-1922.43029731,-1770.175278604
gdb_120379,CCCC1C=CCC1O,3.25122,0.90262,0.77426,1.3933,87.7,-0.2442,0.0188,0.263,1575.5237,0.20575,-388.30708,-388.297371,-388.296427,-388.342007,36.651,-2174.006813027,-2188.3560613301,-2201.396953368,-2019.9269981491
gdb_19072,C1C2CC3OC3C1O2,3.6335,2.48399,2.09481,0.5346,62.0,-0.2446,0.0623,0.3069,705.952,0.133263,-383.706101,-383.700448,-383.699504,-383.735511,23.606,-1565.087139643,-1575.760440224,-1584.650987736,-1456.529337661
gdb_125573,CC1=NNC(=N)C(=N)N1,3.16643,1.43705,0.99459,3.2891,78.75,-0.2116,-0.0234,0.1881,1144.7801,0.126872,-430.270917,-430.262785,-430.261841,-430.303664,30.743,-1545.311821017,-1554.428271769,-1563.318191772,-1435.377891798
gdb_71827,CC12CC3C=CC1(O)C23,2.56728,1.99858,1.37208,1.1323,79.83,-0.2172,0.0144,0.2316,979.4219,0.159543,-385.861389,-385.853696,-385.852752,-385.892765,31.846,-1895.016939136,-1907.0770346071,-1917.745942625,-1765.4507633431
gdb_4867,c1cc(oc1CO)N,4.60373,1.39103,1.1359,2.579,65.8,-0.1873,0.0266,0.2139,1022.7476,0.119345,-399.819296,-399.811378,-399.810434,-399.851893,28.751,-1487.5138495541,-1495.876661997,-1504.174213504,-1387.3332927221
gdb_46803,O=C1NCC2CC(C2)O1,2.93636,1.63818,1.27214,5.2694,71.93,-0.2455,0.0594,0.3049,1009.16,0.15066,-439.115544,-439.108107,-439.107163,-439.148059,28.823,-1769.221464924,-1780.552394937,-1790.62830695,-1646.491372177
gdb_15164,OCC#CCC1CN1,7.70238,0.69201,0.66681,2.824,73.77,-0.2476,0.0308,0.2784,1658.6441,0.141489,-363.793819,-363.784811,-363.783867,-363.829493,30.944,-1607.86003561,-1617.31659624,-1626.800139757,-1496.495385871
gdb_132842,c1cncc(c1C=O)F,3.16187,1.4781,1.00724,2.5198,69.79,-0.2664,-0.0876,0.1788,1061.489,0.089743,-460.771356,-460.764337,-460.763393,-460.80323,25.742,-1457.3658071581,-1464.5162722131,-1471.627204201,-1367.748109323
gdb_25557,N=COCC1=CC=CO1,4.06618,0.95887,0.84889,3.6165,74.17,-0.2337,-0.0041,0.2296,1341.5649,0.12485,-437.903789,-437.895592,-437.894647,-437.938324,29.028,-1636.6859165431,-1645.762834228,-1654.652126722,-1528.5943537481
gdb_77589,CC1C2(CN2)C2OC12C,2.76049,1.4166,1.20668,2.9845,79.33,-0.2374,0.0727,0.31,1132.8872,0.169475,-403.089306,-403.080439,-403.079494,-403.122378,34.117,-1889.0901166311,-1901.3014417711,-1912.562718285,-1753.5946082971
gdb_97286,CN=CN(CC#C)C=N,1.83619,1.2116,0.77589,1.5847,86.96,-0.2277,-0.0084,0.2193,1479.9764,0.145624,-398.092915,-398.08279,-398.081846,-398.129176,35.363,-1730.822306687,-1740.466492508,-1750.542404521,-1610.33869616
gdb_89826,CC1CC2(CN2)CC1=O,2.76306,1.35158,1.10613,3.4852,78.65,-0.2327,-0.0173,0.2153,1166.2897,0.171285,-403.159708,-403.151122,-403.150177,-403.193201,33.026,-1933.2680052491,-1945.655660418,-1956.916936932,-1798.0366782041
gdb_19136,N#CC1(CO1)C1CN1,3.46015,1.80598,1.37082,4.2262,61.9,-0.2657,-0.0076,0.2581,883.9345,0.107311,-378.672238,-378.664973,-378.664029,-378.70407,26.297,-1383.305312451,-1391.189335527,-1398.893891029,-1289.278108873
gdb_9971,C#CC(CC#N)C#N,3.24274,1.43601,1.03627,5.5567,64.57,-0.308,-0.0148,0.2932,1043.904,0.082311,-340.367273,-340.359171,-340.358226,-340.400334,27.824,-1328.9555029431,-1334.5378230071,-1341.05575899,-1249.32649337
gdb_76140,CC1C(C(C)=O)C1(C)O,2.15493,1.26217,1.10388,1.8801,80.86,-0.2378,-0.0129,0.225,1266.7223,0.178729,-424.242569,-424.231974,-424.23103,-424.27773,38.971,-1997.1923470791,-2009.207889411,-2021.062789439,-1856.3743074071
gdb_51086,N=COC12CC(C1)OC2,4.21154,1.06844,1.02547,2.5275,73.81,-0.2533,0.0157,0.2691,1201.7556,0.148517,-439.053117,-439.045386,-439.044442,-439.08598,29.659,-1730.047960581,-1741.1944029481,-1751.270314961,-1607.5362409661
gdb_37530,C1OC2C3C4OC3C1C24,3.71689,1.9116,1.67862,0.482,68.71,-0.2384,0.077,0.3154,827.9288,0.139973,-421.784651,-421.779098,-421.778154,-421.814359,24.119,-1710.5299206451,-1722.1551523791,-1731.638068387,-1593.03199794
gdb_25058,c1c(=O)occ(n1)C#N,5.80421,1.06653,0.90097,1.7217,68.67,-0.2797,-0.1125,0.1672,1145.7152,0.066654,-451.59267,-451.585796,-451.584852,-451.624432,24.851,-1293.537012456,-1299.0007333191,-1304.925673297,-1216.824664715
gdb_26410,CC(C)Nc1cocn1,4.2874,0.90761,0.83781,1.6354,78.1,-0.1949,0.0136,0.2085,1425.8186,0.159632,-419.239114,-419.230159,-419.229215,-419.27324,33.266,-1834.491813559,-1845.7587376541,-1856.427645672,-1706.035073678
gdb_61138,CC(CC#N)C#CC=O,4.68169,0.60008,0.549,2.347,81.84,-0.2771,-0.0734,0.2038,1891.8002,0.121696,-400.745348,-400.73531,-400.734366,-400.782325,33.43,-1673.938615837,-1681.8609169621,-1690.750836965,-1567.6354536921
gdb_53278,CC#CC1OC1C(C)=O,2.49312,1.03263,0.84645,3.3328,79.25,-0.2447,-0.0277,0.217,1433.7339,0.131531,-421.794921,-421.784684,-421.783739,-421.832555,34.392,-1716.9744380751,-1725.6604176531,-1735.1427061521,-1604.450151704
gdb_32747,CCNc1c(nco1)O,3.30018,1.03891,0.82525,1.0333,72.93,-0.1919,0.0114,0.2033,1384.1091,0.136182,-455.166874,-455.157921,-455.156976,-455.201676,32.049,-1652.8273305501,-1662.317776666,-1671.800065165,-1537.909724853
gdb_115301,COC1CC=C(C)CO1,4.10031,0.98874,0.83413,1.6223,82.34,-0.2366,0.0255,0.2621,1431.8773,0.181874,-424.236013,-424.226644,-424.2257,-424.270115,34.691,-1993.0783980751,-2005.8632664411,-2017.718166469,-1851.595826372
gdb_81452,OC1C2CC3(CO3)C1O2,2.66401,1.77982,1.43014,1.7508,66.75,-0.253,0.0638,0.3168,943.7693,0.136401,-458.910618,-458.903361,-458.902417,-458.942046,29.096,-1652.8994940851,-1663.454822974,-1672.937738982,-1536.2248631881
gdb_107806,OCC12OC3C(C13)C2O,2.77729,1.68454,1.36375,3.2198,66.49,-0.244,0.0586,0.3027,968.2637,0.13585,-458.887928,-458.880304,-458.87936,-458.919881,30.11,-1638.6613148751,-1648.986347961,-1658.469263969,-1522.316126203
gdb_73557,CC12COCC1=CCO2,2.73117,1.68923,1.35485,1.7768,76.72,-0.2377,0.0035,0.2413,1010.4741,0.160121,-423.02481,-423.016916,-423.015972,-423.056987,30.678,-1860.8892346621,-1872.822573315,-1883.491481333,-1731.569669906
gdb_17843,CC(O)C1C2COC12,3.88049,1.68169,1.49995,2.4817,67.2,-0.2416,0.0654,0.307,912.4912,0.154015,-384.888542,-384.88102,-384.880075,-384.920266,29.188,-1679.227889198,-1690.505480946,-1700.581392959,-1558.75118127
gdb_41161,C1CC23CC(C=CC2)C13,2.8507,1.73663,1.56638,0.216,87.77,-0.2209,0.0192,0.2402,975.1358,0.185732,-349.871305,-349.864504,-349.863559,-349.901836,30.035,-2037.5725512291,-2051.9701177251,-2063.824390244,-1894.3611922311
gdb_28568,CC1=CC=C(O1)C1CN1,3.66951,1.13462,0.9297,1.9752,81.96,-0.2023,0.0121,0.2144,1278.6515,0.148658,-401.960434,-401.952138,-401.951194,-401.993883,30.8,-1808.5643966971,-1819.3569239881,-1829.432836001,-1686.676421028
gdb_98621,CNC(=O)C1C2CCC12,4.05981,1.02779,0.9442,3.2349,81.75,-0.2332,0.0327,0.2659,1328.2318,0.171674,-403.150884,-403.141832,-403.140888,-403.18567,33.272,-1927.730865833,-1939.826101808,-1951.088005831,-1793.310907925
gdb_76335,CC1C(C)C(C)(O)C1O,1.82942,1.75328,1.19363,1.5437,80.99,-0.2422,0.0526,0.2948,1186.3598,0.20338,-425.42717,-425.416622,-425.415678,-425.461677,40.226,-2112.6885160741,-2126.5106568171,-2139.5515488551,-1958.0891237441
gdb_114220,CCC1CC2(CO2)C=C1,4.58942,0.90407,0.82718,1.9772,85.95,-0.2392,0.0098,0.249,1462.3963,0.182419,-387.088695,-387.079847,-387.078902,-387.122795,33.742,-2037.310879976,-2050.4233080401,-2062.277580559,-1896.0830769271
gdb_67117,OC12C3OC11COC2C31,2.67669,2.12838,1.77301,1.4869,63.57,-0.2283,0.061,0.2893,814.6603,0.112404,-457.626555,-457.620034,-457.61909,-457.657064,26.692,-1474.9900249321,-1484.230094957,-1492.527018955,-1371.109675036
gdb_441,C1C(=O)OC=N1,8.78743,3.90713,2.7507,1.6338,39.3,-0.2793,-0.0315,0.2478,433.0637,0.062716,-321.271406,-321.26687,-321.265926,-321.299312,15.897,-952.089285268,-957.241761667,-961.982592162,-893.961244071
gdb_107645,CCC12CC1OCC=C2,3.13387,1.28292,1.06097,1.331,84.29,-0.2316,0.0146,0.2461,1218.1033,0.183004,-387.080778,-387.072145,-387.071201,-387.113956,33.504,-2032.3428912231,-2045.590233722,-2057.44513375,-1890.536524876
gdb_89728,CC1(C)C(O)CC11CN1,2.39153,1.41543,1.20853,0.6365,81.92,-0.2354,0.069,0.3044,1163.4274,0.192644,-404.313299,-404.303552,-404.302608,-404.347133,37.657,-2029.305120154,-2042.7413428621,-2055.189238895,-1880.916811906
gdb_126954,CCNc1nc([nH]n1)N,6.34268,0.79833,0.71784,2.6186,76.39,-0.189,0.0456,0.2346,1572.8827,0.149746,-431.478751,-431.469494,-431.46855,-431.513049,33.691,-1675.386906609,-1685.574515224,-1695.650427237,-1553.055282077
gdb_18901,CC12C3C4C1CC2N34,3.49119,2.66286,2.19217,1.9649,70.3,-0.2204,0.0845,0.3049,716.1381,0.143697,-326.644007,-326.637952,-326.637007,-326.67368,25.149,-1650.527510065,-1661.8377322811,-1671.320648289,-1535.653202489
gdb_21887,c1cc(nnc1O)O,5.86334,1.6105,1.26346,1.4255,59.64,-0.2354,-0.0515,0.1839,865.9959,0.085659,-414.695732,-414.689624,-414.688679,-414.725833,23.767,-1261.714776048,-1268.54709404,-1275.065030023,-1179.716292491
gdb_7400,CC(=O)C(=O)C(=O)C,3.46291,1.5234,1.25019,1.685,59.27,-0.2403,-0.0977,0.1426,992.0609,0.102075,-419.716513,-419.707206,-419.706262,-419.75184,30.445,-1435.2875305021,-1441.8901802,-1449.594735702,-1343.5576373731
gdb_113724,CCC1CN1C(C)C#N,3.29802,0.89239,0.78608,4.728,84.39,-0.2462,0.0321,0.2783,1527.2141,0.181049,-383.258202,-383.248037,-383.247093,-383.293792,36.647,-1982.8029382,-1995.0883094021,-2006.94320943,-1842.149933395
gdb_115217,CCC1COC(=O)OC1,4.19107,0.96091,0.82321,6.1052,72.38,-0.277,0.0423,0.3193,1397.9715,0.159823,-460.213872,-460.204986,-460.204042,-460.24828,31.947,-1842.8514884571,-1854.161710673,-1864.8306186911,-1714.6758726081
gdb_86690,CC1NC(C=O)C1C#N,2.3997,1.34609,0.972,5.317,73.59,-0.2532,-0.0444,0.2088,1211.8951,0.135007,-418.005627,-417.996585,-417.99564,-418.040229,32.077,-1688.31923959,-1697.754464914,-1707.236753413,-1573.532155765
gdb_24305,C1C2CCC3=C2N1C=N3,2.93029,2.25929,1.46748,3.0971,76.94,-0.2084,-0.0213,0.187,880.4817,0.139843,-380.824661,-380.818314,-380.81737,-380.855244,25.894,-1711.4372986591,-1722.5642882471,-1732.047204255,-1594.3842798351
gdb_67237,OC12C3CC1C(C=O)C23,3.01001,1.34278,1.12582,4.2479,73.04,-0.2371,-0.0157,0.2214,1096.5254,0.135521,-421.772932,-421.765267,-421.764323,-421.805235,29.773,-1703.1761426741,-1713.4760754,-1722.958991408,-1587.306605824
gdb_57539,CC(C)(C)CCN1CC1,3.37075,0.73437,0.71744,1.0115,93.6,-0.229,0.0747,0.3037,1778.9567,0.238523,-369.592209,-369.581228,-369.580284,-369.628662,41.309,-2340.3142682791,-2356.5309833661,-2371.350863419,-2167.0835062301
gdb_118138,COCC(O)C1CN1C,2.7088,0.96695,0.78383,1.8067,80.02,-0.224,0.0673,0.2913,1537.0386,0.191352,-441.429784,-441.418939,-441.417995,-441.46646,38.25,-1965.7246532561,-1978.4712435731,-1990.919139606,-1818.863701914
gdb_48745,O=CC12OC1C1OCC21,4.50599,1.24158,1.16006,3.5294,66.27,-0.258,-0.0532,0.2048,1040.1929,0.11136,-457.685874,-457.678689,-457.677745,-457.717787,26.993,-1512.2132313031,-1521.0366353521,-1529.3335593501,-1409.213904043
gdb_29604,Cc1cocc1NC=N,2.94917,1.28679,0.90092,3.5259,78.56,-0.1961,0.0185,0.2147,1251.9244,0.136916,-418.039764,-418.031166,-418.030222,-418.073229,31.724,-1709.7405143231,-1719.454353643,-1728.937269651,-1594.2399527651
gdb_87064,OC1CC1(C#C)C1CC1,2.48599,1.3349,1.00338,1.4957,81.96,-0.2395,0.0395,0.2789,1227.4533,0.156766,-385.821353,-385.811954,-385.81101,-385.855674,35.63,-1869.893988812,-1880.883553929,-1891.552461947,-1742.1758270241
gdb_58240,CC(C)C(C)C1CC1C,2.48762,1.03211,0.82771,0.1663,96.16,-0.2605,0.085,0.3455,1564.6484,0.250479,-353.557401,-353.546176,-353.545232,-353.593348,42.61,-2467.0761063511,-2484.0288894951,-2499.441765553,-2287.150450781
gdb_71430,CC12CC3C1C2N3C=O,3.79229,1.21642,1.20735,4.1677,77.5,-0.2277,0.0206,0.2483,1106.5879,0.14764,-401.911519,-401.903735,-401.902791,-401.943803,30.109,-1777.8697939621,-1788.9836058611,-1799.059517874,-1655.2507703081
gdb_9219,COC(=O)COC=N,6.63533,0.99759,0.89816,4.5739,60.82,-0.2616,-0.0033,0.2583,1243.8385,0.116869,-436.955535,-436.946649,-436.945705,-436.990317,29.259,-1436.3291954421,-1444.083951664,-1452.381503171,-1337.263722103
gdb_58748,CC(O)C12CC(N1)C2=O,2.58941,1.46769,1.13959,2.2633,72.25,-0.2477,-0.0042,0.2436,1108.1063,0.146441,-439.024221,-439.015488,-439.014544,-439.057911,32.702,-1711.9154605171,-1722.433138866,-1732.509050879,-1589.9226908451
gdb_88061,CC1OC11CCC1C=O,2.40249,1.25983,0.99332,3.5078,77.23,-0.2488,-0.0289,0.2199,1258.5723,0.156756,-423.010312,-423.001139,-423.000195,-423.045041,33.272,-1851.7916091801,-1862.9223638221,-1873.59127184,-1724.0734473921
gdb_38215,C1C2CC11OC=NC1C2,3.3029,1.85312,1.50982,1.8053,74.16,-0.2483,0.013,0.2613,901.2109,0.151911,-401.935388,-401.929272,-401.928328,-401.965524,26.305,-1792.8478062831,-1805.0083031941,-1815.084215207,-1668.8808932971
gdb_125311,CC1=CCn2c1cnn2,3.28639,1.64657,1.11215,5.2079,77.66,-0.2296,-0.0327,0.1969,1045.3473,0.126939,-396.944747,-396.937653,-396.936709,-396.976228,27.137,-1638.188173089,-1647.957233201,-1656.847153204,-1528.0760313141
gdb_79114,OC1C2C3OC(=O)C1C23,2.57684,2.04482,1.55585,4.552,63.47,-0.2594,0.0066,0.266,867.2703,0.114016,-457.764317,-457.757629,-457.756684,-457.795326,26.588,-1561.4369197901,-1570.5721958121,-1578.8684923011,-1457.870324394
gdb_125722,Cc1nc(on1)C2CC2,5.63293,0.98261,0.90053,1.8143,76.52,-0.2609,-0.0128,0.2481,1318.6245,0.136577,-418.015438,-418.007335,-418.006391,-418.048705,29.669,-1694.475730389,-1704.500186664,-1713.983102672,-1578.850922049
gdb_47294,N=C1CNC(=O)CCO1,3.14851,1.30551,1.00177,1.7057,70.84,-0.2512,0.0028,0.254,1151.4841,0.138212,-455.182943,-455.174859,-455.173915,-455.216119,30.178,-1662.910772671,-1672.946524108,-1682.429440116,-1546.97283734
gdb_36701,N#CCOC1CC2CC12,3.67725,1.05293,0.92312,3.3035,75.78,-0.2675,0.0124,0.2798,1276.6046,0.147733,-401.916222,-401.907885,-401.906941,-401.950162,30.817,-1780.820968789,-1791.587768211,-1801.663680224,-1659.241100039
gdb_31078,Cc1c(nc(o1)O)OC,2.32097,1.49017,0.91796,1.2412,69.28,-0.192,0.0319,0.2239,1228.8301,0.123294,-475.056949,-475.047916,-475.046972,-475.09152,31.683,-1596.1193422201,-1604.671034872,-1613.560954875,-1487.794346077
gdb_46279,O=C1OCC11NC2CC12,3.1853,1.49391,1.24419,5.0493,67.98,-0.2344,-0.0022,0.2323,1010.4037,0.125106,-437.849465,-437.842203,-437.841259,-437.881416,27.921,-1602.5971176271,-1612.260756227,-1621.15067623,-1492.884071576
gdb_61977,CC(=O)OCC(N)C#N,3.95165,0.76188,0.66926,4.7565,70.17,-0.2715,-0.0029,0.2686,1622.2351,0.133969,-455.183841,-455.173562,-455.172618,-455.221161,34.585,-1663.474275753,-1672.132644935,-1681.615560943,-1550.136737718
gdb_4021,CC(C#N)C(C)=NO,3.26732,1.40667,1.10398,3.6702,68.16,-0.2637,-0.0096,0.2542,1073.4763,0.128017,-379.902336,-379.89309,-379.892146,-379.936783,32.14,-1527.351258419,-1535.769291654,-1544.659839166,-1421.594029104
gdb_37806,C1C2C3COCC1OC23,2.51207,2.08674,1.65293,2.1474,73.07,-0.2291,0.0678,0.2969,901.112,0.163214,-423.012176,-423.005599,-423.004655,-423.042823,27.537,-1852.9612859561,-1865.7210539621,-1876.3899619801,-1722.68163243
gdb_4833,CCc1cnc(o1)C,4.59854,1.39125,1.14477,1.7932,71.71,-0.224,0.0126,0.2366,1078.0571,0.142339,-363.917206,-363.90907,-363.908125,-363.950241,28.92,-1685.286488593,-1695.290237071,-1704.773153079,-1572.2658426031
gdb_33692,N#CC12C3CC4C(C13)N24,3.91886,1.50175,1.40318,5.419,73.16,-0.2524,0.0031,0.2555,928.4257,0.11514,-379.627834,-379.621586,-379.620641,-379.658428,25.325,-1588.26920463,-1597.681212121,-1605.97750861,-1484.594050177
gdb_35906,N#CC1CCCC2CC12,2.90697,1.34245,1.03118,4.3462,82.08,-0.2849,0.0429,0.3278,1184.7242,0.174179,-366.036028,-366.028076,-366.027132,-366.068562,31.25,-1992.333544892,-2005.1196682761,-2016.381572299,-1856.756460388
gdb_29567,c1c(c(=O)c(c[nH]1)O)O,2.40256,1.80742,1.03146,8.0947,69.94,-0.1907,-0.0115,0.1792,1057.297,0.101436,-473.860315,-473.852328,-473.851384,-473.892447,30.573,-1473.0723574281,-1480.5033190061,-1488.207246999,-1376.587828606
gdb_76839,CC1C(O)C2CC(=O)C12,2.49912,1.52635,1.24886,1.5384,74.55,-0.2421,-0.0244,0.2177,1070.0996,0.158125,-423.017021,-423.008292,-423.007348,-423.050698,33.089,-1856.0015670611,-1867.410935699,-1878.079843717,-1727.623265805
gdb_41186,C1OC2C3CC12N=CO3,3.15053,1.8479,1.69099,2.5246,68.88,-0.2377,0.005,0.2427,850.9206,0.126071,-437.767737,-437.761522,-437.760578,-437.79797,25.999,-1551.3120620751,-1561.6327025981,-1570.522622601,-1440.5209555621
gdb_73907,CC1=C(NC(=O)C1)C=O,2.24214,1.46315,0.89513,4.3457,76.96,-0.2291,-0.0722,0.1569,1234.1919,0.123404,-437.955994,-437.947464,-437.94652,-437.989317,31.111,-1669.445023888,-1678.3129810761,-1687.202901079,-1560.592920185
gdb_84223,CC1N=C2NC3(C)C1C23,3.08016,1.52329,1.31735,3.6587,82.21,-0.2194,-0.0474,0.172,1051.7728,0.158231,-381.942964,-381.934936,-381.933992,-381.974963,32.065,-1785.330875972,-1797.180128419,-1807.849036437,-1655.79544812
gdb_131536,OC1CN2N=CN=C2C1,3.91425,1.39911,1.16995,4.3986,69.68,-0.2497,0.0185,0.2682,1030.5655,0.128157,-434.09572,-434.088704,-434.08776,-434.127512,26.733,-1596.249236583,-1606.066614888,-1614.956534891,-1486.0762264351
gdb_8972,C#CC(=O)OCC#N,5.61734,1.04096,0.88304,2.7855,59.93,-0.3027,-0.0645,0.2382,1174.1227,0.069738,-397.390335,-397.382375,-397.381431,-397.424012,26.517,-1219.0222012331,-1223.804447322,-1229.730014809,-1146.261277665
gdb_105778,C1COC(O1)(CO)C#N,2.33258,1.52425,1.23998,4.8631,64.49,-0.2848,0.0166,0.3014,1060.4889,0.123715,-475.020695,-475.011932,-475.010987,-475.055038,30.846,-1573.3696309341,-1582.090751016,-1590.98004351,-1464.901562739
gdb_110282,COC1C2C(C)N2C1=N,2.37647,1.44741,1.23462,3.3045,77.27,-0.2348,0.0021,0.2369,1128.6524,0.158244,-419.149598,-419.140485,-419.139541,-419.183704,33.259,-1778.3197179151,-1789.4874955881,-1800.156403606,-1649.850427854
gdb_118624,OCCC(OC=O)C#C,1.89848,1.0044,0.68252,2.9086,72.51,-0.2727,-0.0051,0.2677,1577.8926,0.132036,-458.936599,-458.926282,-458.925338,-458.97328,35.193,-1669.2028054141,-1677.837956763,-1687.320872771,-1555.824479294
gdb_62640,CC1(C)C2C3CC2(O)C13,2.76,1.67222,1.21858,1.3151,82.98,-0.2515,0.078,0.3295,1086.8142,0.181196,-387.023355,-387.014785,-387.013841,-387.055571,34.769,-1996.309441916,-2009.5963174821,-2021.45121751,-1853.8994119111
gdb_42628,N=C1N2C3CC1(C#N)C23,2.82819,1.73064,1.30814,4.8119,71.72,-0.2775,-0.0088,0.2687,944.9378,0.102157,-395.674131,-395.667259,-395.666315,-395.705458,26.549,-1468.716817459,-1476.848079081,-1484.552007074,-1371.87900107
gdb_42376,C1CC1OC(=O)CC#N,2.595,1.09618,0.83301,2.4473,70.29,-0.288,-0.0099,0.2781,1357.4398,0.122596,-437.911934,-437.902874,-437.90193,-437.948333,31.261,-1641.796977348,-1650.332354766,-1659.222274769,-1534.875091329
gdb_16971,OC1CC2COC1O2,3.37099,2.30932,2.05194,1.8733,58.24,-0.2534,0.0798,0.3332,730.117,0.133444,-420.880033,-420.873954,-420.87301,-420.910082,24.64,-1537.5551822681,-1547.960536506,-1556.851084018,-1429.1423348651
gdb_72383,CC12OC=NC3C1CC23,2.76628,2.16501,1.43123,2.1353,74.86,-0.2458,0.0167,0.2626,919.8031,0.150075,-401.921295,-401.914505,-401.913561,-401.952042,28.178,-1784.004321946,-1795.741877791,-1805.817789804,-1660.420816959
gdb_68597,CC12CC(CC1)C21CO1,2.27378,1.84677,1.46113,1.6826,81.71,-0.2471,0.0894,0.3365,1023.6617,0.183458,-387.064785,-387.056786,-387.055841,-387.096696,32.447,-2022.307139786,-2035.9523229911,-2047.80659551,-1879.7057195361
gdb_124836,CC(O)CN1C=NN=C1,4.36032,0.96129,0.83829,7.0667,73.03,-0.242,0.0251,0.2671,1366.5778,0.148236,-435.278646,-435.269815,-435.268871,-435.313023,31.859,-1710.694328003,-1721.149882961,-1731.225794974,-1588.772466848
gdb_18183,C#CC1C=CC2NC12,4.26562,1.81253,1.47871,1.97,71.3,-0.2336,0.0065,0.2401,851.8842,0.119667,-325.463605,-325.456873,-325.455929,-325.494362,26.492,-1537.666251361,-1546.774544496,-1555.072096003,-1436.8431253131
gdb_4529,c1(c(nc(o1)N)O)N,3.58145,1.89765,1.25026,2.7987,57.7,-0.1866,0.0369,0.2235,897.074,0.096804,-431.947295,-431.93986,-431.938916,-431.97847,28.184,-1270.626031357,-1277.513570141,-1284.625129638,-1182.307904661
gdb_33881,N#CC12CC1C1CC2C1,3.29249,1.53069,1.32003,4.4739,79.99,-0.2658,0.0325,0.2983,999.7481,0.151029,-364.793141,-364.786375,-364.785431,-364.824137,28.117,-1840.262386323,-1852.0156298931,-1862.091541906,-1717.091154749
gdb_58333,CC(O)C(C)OCC=O,2.69927,0.80991,0.71611,2.0135,76.15,-0.262,-0.0336,0.2284,1641.6218,0.177643,-461.364017,-461.352828,-461.351884,-461.40177,38.784,-1936.7262073481,-1948.3683818251,-1960.223281853,-1797.278647332
gdb_22505,CCC(=NO)COCC,2.53065,0.8456,0.74536,0.6572,82.65,-0.2486,0.0053,0.2539,1664.0833,0.191265,-441.443727,-441.432598,-441.431654,-441.481276,39.093,-1974.4740112431,-1987.042389004,-1999.490285037,-1828.1608752581
gdb_64860,OC1(CC(C1)C#N)C#N,3.57456,0.97795,0.87604,3.6692,70.98,-0.313,-0.0104,0.3026,1281.1808,0.112165,-416.818346,-416.809875,-416.808931,-416.851789,30.989,-1571.1413464751,-1579.1577739501,-1587.454697948,-1468.997941491
gdb_128820,COCc1c(n[nH]n1)N,3.468,1.11468,0.87495,1.4651,71.85,-0.2098,0.0081,0.2179,1299.7267,0.137617,-451.317326,-451.308486,-451.307542,-451.351258,31.783,-1586.362204779,-1595.9229319031,-1605.4058479111,-1470.538476086
gdb_72616,OC12CCC1(O)C1CC21,2.11157,1.92148,1.57808,2.2373,74.6,-0.2231,0.0591,0.2822,971.7644,0.15865,-422.984411,-422.976105,-422.975161,-423.016709,33.032,-1835.5384985711,-1847.2133035161,-1857.882211534,-1706.2948624041
gdb_105364,CCC1(CC1)CC2CC2,2.93568,0.92458,0.83444,0.2886,92.62,-0.26,0.0877,0.3478,1556.4191,0.228458,-352.333935,-352.323793,-352.322849,-352.369781,38.584,-2327.191800071,-2343.0470699741,-2357.273954022,-2160.573727864
gdb_114234,CCC1CC2(C1)OC2C,3.00149,0.97252,0.85409,1.8277,86.26,-0.2529,0.0777,0.3306,1487.4296,0.203965,-388.275942,-388.266086,-388.265142,-388.311089,37.038,-2154.4674377851,-2168.7244422651,-2181.765334303,-2000.5256748871
gdb_105689,CCC1(COC=N)CO1,2.70502,0.99675,0.90925,3.6849,77.13,-0.2566,0.025,0.2815,1401.2076,0.169058,-440.262203,-440.252305,-440.251361,-440.298057,35.228,-1860.9086874411,-1872.472423293,-1883.734327316,-1726.902885473
gdb_63689,CC1(O)CC1CNC=O,3.86493,0.70432,0.68329,4.7719,78.38,-0.2459,0.0338,0.2797,1695.2059,0.16894,-440.295787,-440.285616,-440.284672,-440.332268,36.701,-1881.9829496971,-1893.375375592,-1904.637279615,-1748.3705958721
gdb_111523,CCC1C2OC3(CC3)C12,3.43225,1.13096,1.03824,1.4646,83.2,-0.2237,0.0777,0.3015,1274.4506,0.181574,-387.032425,-387.023705,-387.022761,-387.065964,33.846,-2002.000948546,-2015.1936977621,-2027.04859779,-1860.4211129481
gdb_78213,CN1C2C1C(C)(C)C2=O,2.25666,1.57189,1.39092,2.2621,79.61,-0.2226,-0.0208,0.2018,1078.9892,0.168761,-403.118128,-403.108773,-403.107829,-403.151656,35.22,-1907.1761810291,-1919.081281777,-1930.3431858,-1771.966816799
gdb_78320,CC1C2C1C1(O)COC21,2.9342,1.41965,1.20741,0.6591,74.78,-0.2342,0.0578,0.292,1101.9601,0.158444,-422.961227,-422.953175,-422.952231,-422.993253,32.169,-1820.9903299151,-1832.8245221461,-1843.493430164,-1691.5760113
gdb_15209,NC1C(C#N)C1C#N,2.56021,1.98475,1.53918,5.5536,63.26,-0.2655,-0.0123,0.2532,853.3305,0.095993,-357.645459,-357.637664,-357.636719,-357.677794,27.477,-1354.572930359,-1361.235820921,-1368.346752909,-1267.494761447
gdb_92674,CC1C(O)CC=C1C#C,2.72084,1.32032,1.00736,1.1134,86.75,-0.2312,-0.0232,0.2081,1210.6519,0.158099,-385.876993,-385.867911,-385.866967,-385.910473,34.937,-1904.8085895721,-1915.997075042,-1926.66598306,-1776.562692715
gdb_33657,N#CC12C3CC1OC2C3,2.93932,1.50193,1.49865,3.5333,73.45,-0.2646,0.0078,0.2725,955.1712,0.126259,-400.715193,-400.70845,-400.707506,-400.746308,26.816,-1655.016081942,-1665.0060252221,-1673.895945225,-1545.034462039
gdb_52893,CC#CC1(NC1C)C#N,1.97118,1.21308,0.8403,3.4472,84.4,-0.2549,-0.0009,0.254,1413.1334,0.133784,-380.836652,-380.826624,-380.825679,-380.872959,34.642,-1718.961759078,-1727.778888037,-1737.261176536,-1605.50060177
gdb_132611,c1cc(nc(c1O)F)N,3.15956,1.3909,0.96656,2.0874,69.54,-0.1995,-0.0155,0.184,1114.9331,0.101953,-478.039928,-478.032439,-478.031495,-478.071583,29.358,-1476.950363048,-1484.693824108,-1492.3977521011,-1380.201652937
gdb_107849,COC12CC3C1CN3C2,3.47456,1.43264,1.36284,1.2726,78.01,-0.2133,0.0818,0.2951,1038.5078,0.172752,-403.075486,-403.068029,-403.067085,-403.107396,30.072,-1880.4179422511,-1893.5140550811,-1904.775959104,-1744.1932684591
gdb_70999,CC12CC3(COC13)CC2,2.91787,1.57274,1.41556,1.8504,83.01,-0.24,0.0582,0.2982,1035.7829,0.183842,-386.991841,-386.984279,-386.983335,-387.023164,31.725,-1976.5341232901,-1990.4535279281,-2002.308427956,-1833.5637277481
gdb_43541,O=C1CC(C#N)C11CC1,2.54844,1.44382,1.06459,2.6067,74.9,-0.2594,-0.0393,0.22,1116.42,0.123592,-400.760586,-400.752361,-400.751417,-400.793926,30.265,-1683.500597979,-1692.5605729211,-1701.450492924,-1574.915185601
gdb_100907,NC(CO)C(CO)C#N,2.39988,1.01969,0.75047,3.8054,72.14,-0.252,0.0277,0.2797,1474.5407,0.158057,-456.334942,-456.324257,-456.323313,-456.371136,37.564,-1757.9488932481,-1768.129599264,-1778.798507282,-1630.533818307
gdb_43304,O=C1C=CC2C3CN2C13,3.31187,1.76551,1.32642,3.7354,75.03,-0.2422,-0.0662,0.176,938.0867,0.127193,-400.696579,-400.690315,-400.689371,-400.72709,25.729,-1643.3356294161,-1653.6261495071,-1662.51606951,-1532.9749940771
gdb_101589,CCN(C)CC(=O)CO,3.09304,0.78181,0.72562,3.62,80.17,-0.2303,-0.0264,0.2039,1671.034,0.191113,-441.483499,-441.472564,-441.47162,-441.52049,38.721,-1999.431299191,-2012.121413698,-2024.569309731,-1852.768013184
gdb_60571,CC1CC1C(O)C1CN1,3.52966,0.94656,0.84187,2.9017,82.64,-0.2341,0.0617,0.2959,1456.3539,0.19393,-404.305282,-404.295467,-404.294523,-404.34026,36.582,-2024.274380501,-2037.667932597,-2050.11582863,-1876.6039425491
gdb_36832,C(C#CC1CO1)C1CC1,5.74247,0.56773,0.54098,1.9251,86.9,-0.2457,0.0296,0.2753,2046.1689,0.157996,-385.820847,-385.81146,-385.810515,-385.858312,33.248,-1869.5764692581,-1880.5735644831,-1891.241844992,-1743.8311957661
gdb_36501,C#CCC1CCN=CO1,4.10298,1.00028,0.84982,2.0755,78.6,-0.2485,0.0244,0.273,1340.3665,0.14797,-401.931105,-401.922615,-401.921671,-401.96467,31.736,-1790.1601852361,-1800.8309757811,-1810.906887794,-1668.3450006111
gdb_129267,N=C1ON=C(N=C1)C#C,5.83952,1.09286,0.92057,1.0944,76.34,-0.2591,-0.104,0.1551,1159.9347,0.076542,-431.596494,-431.589091,-431.588147,-431.628784,27.288,-1283.665668377,-1289.685989723,-1296.203925706,-1200.547081255
gdb_73870,CC1=C(CCCCC1)C,2.12021,1.4762,0.96533,0.0764,95.73,-0.213,0.0355,0.2485,1346.4123,0.230234,-352.385551,-352.37586,-352.374915,-352.419489,37.821,-2359.5813046151,-2375.7195810771,-2389.945837616,-2191.7659452361
gdb_128551,COc1c(onn1)C#N,2.54853,1.51046,0.95413,3.9239,67.05,-0.2689,-0.0892,0.1797,1124.436,0.076973,-468.773203,-468.765452,-468.764508,-468.806238,26.681,-1257.8763034951,-1263.6776242,-1270.195560183,-1174.9691869061
gdb_45210,N=C1OC2CN3CC1C23,3.22433,1.81594,1.44157,1.9001,71.85,-0.2291,0.0174,0.2465,913.6752,0.139445,-417.977575,-417.971169,-417.970225,-418.008416,26.169,-1670.716357122,-1681.80569617,-1691.288612178,-1553.569211948
gdb_49100,C#CC1=C(COC1)C=O,2.02332,1.58797,0.89972,3.2881,81.65,-0.2486,-0.0847,0.164,1211.9154,0.110757,-420.609769,-420.601161,-420.600217,-420.643932,30.201,-1601.132511621,-1609.0635978721,-1617.36052187,-1499.801103283
gdb_108244,OCC12OCC1(O)C2O,2.27788,1.54388,1.16587,3.7143,64.51,-0.2266,0.0311,0.2577,1085.4832,0.13353,-496.026298,-496.017172,-496.016228,-496.06043,33.711,-1588.8138824421,-1598.1957695011,-1607.678685509,-1473.5800122091
gdb_4922,Cc1nc(co1)NC,6.64378,1.27241,1.08656,1.058,68.48,-0.1913,0.0198,0.2111,1088.2019,0.130853,-379.957566,-379.949439,-379.948495,-379.990362,28.857,-1562.008580489,-1571.128796295,-1580.019343807,-1455.215333815
gdb_47466,O=C1CCOC1CC#N,3.11651,1.13607,0.89003,4.5228,69.44,-0.2654,-0.0493,0.216,1252.5517,0.124093,-437.919883,-437.911531,-437.910587,-437.953913,29.78,-1646.7850463891,-1655.7647001791,-1664.654620182,-1538.376591549
gdb_101518,COC(C)CC#CC=O,3.54532,0.63459,0.55585,4.7658,84.42,-0.2605,-0.0549,0.2057,1958.7701,0.155028,-422.997948,-422.986942,-422.985998,-423.036555,36.579,-1844.0330879041,-1854.0136185491,-1864.682526567,-1718.7484060181
gdb_107421,CCC12CC1CC1OC21,3.0004,1.36621,1.1686,1.8686,81.18,-0.2482,0.0831,0.3313,1156.1284,0.183321,-387.075097,-387.066924,-387.06598,-387.107636,32.555,-2028.7780125941,-2042.3140092331,-2054.168909261,-1886.5706679961
gdb_62344,CC1(C#N)C2N1CC2=O,3.81866,1.13245,1.10079,2.946,71.6,-0.2696,-0.0547,0.2149,1113.9871,0.111366,-416.783806,-416.775752,-416.774807,-416.816394,29.924,-1549.467185615,-1557.745284343,-1566.041580832,-1446.787260436
gdb_64034,CC1(O)CC=CC1C#N,2.28649,1.58785,1.1875,4.5377,76.61,-0.2647,-0.0009,0.2638,1088.469,0.146914,-401.976351,-401.967569,-401.966625,-402.009613,33.399,-1818.5524574501,-1829.0400153671,-1839.11592738,-1696.547137598
gdb_95147,CC1COC2CC1C=C2,2.63267,1.72061,1.45572,1.4333,81.37,-0.2389,0.0049,0.2438,1013.0566,0.18587,-387.102145,-387.09473,-387.093786,-387.133449,30.968,-2045.7508760261,-2059.7625244871,-2071.617424515,-1902.768557813
gdb_42137,C1CN=COCCOC1,2.02685,1.86788,1.1455,1.1748,76.16,-0.2509,0.0033,0.2542,1105.6592,0.172587,-440.263918,-440.255617,-440.254673,-440.296718,31.858,-1861.9848653761,-1874.550733101,-1885.812637124,-1726.062650922
gdb_49177,O=CC1=CC2NC2CC1,3.77489,1.16884,0.98239,4.5113,81.52,-0.2447,-0.0535,0.1912,1197.7052,0.149739,-401.957107,-401.949515,-401.948571,-401.989255,29.594,-1806.4766742541,-1817.710967881,-1827.786879894,-1683.772309376
gdb_81447,OC1C2CC1C1(CC1)C2,3.29618,1.30461,1.21919,1.4491,81.95,-0.2385,0.0724,0.3109,1122.8435,0.184081,-387.059579,-387.05173,-387.050786,-387.091453,32.415,-2019.040327932,-2032.779637487,-2044.634537515,-1876.4156898491
gdb_79851,CC1C2C3CCC2(O)C13,2.76549,1.65348,1.20756,1.3331,82.25,-0.2516,0.077,0.3286,1094.4255,0.183847,-387.060452,-387.052514,-387.05157,-387.092238,32.591,-2019.5881432891,-2033.2716045431,-2045.126504571,-1876.9082844141
gdb_49208,N=C1CC=C(CO1)C=O,4.36574,1.03753,0.86761,2.1578,75.83,-0.2623,-0.0709,0.1915,1270.3664,0.124518,-437.916383,-437.908261,-437.907316,-437.949992,29.337,-1644.588764889,-1653.712745749,-1662.602038243,-1535.91612876
gdb_73222,CC12COC1COC2=N,2.23144,1.91387,1.40755,2.0803,72.1,-0.2614,0.0182,0.2796,989.2684,0.148733,-439.089649,-439.081708,-439.080764,-439.122186,30.11,-1752.9721193691,-1763.986784846,-1774.062696859,-1630.25583182
gdb_72176,OC12CC3OC1COC23,2.41869,2.22697,1.72787,2.3435,66.31,-0.2293,0.0597,0.2891,853.249,0.137765,-458.934321,-458.927683,-458.926739,-458.964888,27.637,-1667.7733399121,-1678.717096872,-1688.20001288,-1550.558423766
gdb_8422,CN1C2CC(C)(C)C12,3.3668,1.8132,1.53153,1.0329,78.54,-0.2248,0.0806,0.3054,949.3635,0.187743,-329.081777,-329.073292,-329.072348,-329.113803,33.184,-1924.546885167,-1937.886471489,-1949.741999026,-1784.407182724
gdb_38235,C1N2CC11COC3C2C13,3.27906,2.04235,1.73325,1.9627,75.52,-0.2232,0.0518,0.275,835.3978,0.150115,-401.780235,-401.774235,-401.773291,-401.810043,26.785,-1695.487902406,-1707.721190361,-1717.797102374,-1571.315166468
gdb_66136,CC1(OCC2NC12)C=O,2.56083,1.45046,1.42049,1.8149,71.57,-0.2402,-0.0293,0.2109,1031.497,0.146754,-439.071373,-439.062946,-439.062002,-439.10467,31.484,-1741.503764885,-1752.213460988,-1762.289373001,-1619.264384176
gdb_116316,CCC1COCC2CC12,2.81223,1.24299,0.95813,1.29,84.84,-0.2424,0.0772,0.3197,1317.6182,0.207768,-388.285711,-388.276931,-388.275987,-388.319169,34.303,-2160.597573206,-2175.52977737,-2188.570669408,-2005.595947607
gdb_120196,CCOC1C2CC1N2C,5.59264,0.80651,0.79109,0.9259,84.95,-0.213,0.0926,0.3056,1572.9984,0.193042,-404.261357,-404.252043,-404.251099,-404.295856,34.937,-1996.711047676,-2010.4189817811,-2022.866877814,-1848.740032913
gdb_44811,O=C1NC2CC12C1CN1,2.74731,1.53019,1.20132,3.5988,73.03,-0.2389,-0.0007,0.2382,1054.7425,0.137327,-417.968105,-417.960376,-417.959432,-418.000797,29.5,-1664.773846892,-1675.032991533,-1684.515907541,-1548.788220877
gdb_130421,[NH3+]CC1=NC(=O)C=N[N-]1,2.86718,1.38123,0.94867,5.1949,70.75,-0.2417,-0.0587,0.183,1169.4238,0.115078,-450.150285,-450.142544,-450.1416,-450.182911,28.634,-1481.885093824,-1490.358347851,-1498.655271849,-1378.612800149
gdb_18095,C1CC2=C(C1)CCC2,4.0435,1.79495,1.31355,0.0533,81.05,-0.2125,0.0413,0.2538,978.3556,0.180545,-311.905739,-311.898567,-311.897623,-311.93716,27.941,-1963.028247083,-1976.3038274871,-1987.566359019,-1829.5024895001
gdb_110104,COC1C(CO)C1(C)C,1.83319,1.30734,0.97337,1.6807,83.37,-0.2433,0.057,0.3004,1375.4934,0.202537,-425.399345,-425.388168,-425.387224,-425.435298,40.305,-2095.228078149,-2108.655515731,-2121.696407769,-1941.5360638331
gdb_33812,C#CC12CC1(NC2)C#N,2.2889,1.55481,1.13768,3.5157,79.65,-0.2366,-0.0184,0.2182,1082.771,0.112301,-379.601173,-379.593089,-379.592145,-379.633832,30.612,-1571.5391871811,-1579.7990881481,-1588.096012146,-1469.159838813
gdb_121887,CCOCC([NH3+])C([O-])=O,3.85798,0.70714,0.64194,4.8446,72.85,-0.2525,0.0201,0.2726,1765.2492,0.169979,-477.450505,-477.440222,-477.439278,-477.487006,36.051,-1842.3940343961,-1853.7155517741,-1864.977455797,-1708.538207079
gdb_18711,CC1OC=NC2CC12,3.37821,2.28418,1.57939,2.2604,68.35,-0.2321,0.0212,0.2534,831.412,0.143857,-363.866486,-363.859519,-363.858575,-363.89755,26.992,-1653.459232113,-1664.196538612,-1673.680082129,-1539.201765884
gdb_39708,C1OC11C2C3C4C2C1N34,4.45913,1.55652,1.52205,1.2899,70.65,-0.2356,0.0642,0.2998,889.1612,0.125618,-400.622453,-400.616399,-400.615455,-400.652706,25.285,-1596.8208972821,-1607.2431942631,-1616.133114266,-1486.2983646211
gdb_74876,CC1=CC2NC2C2CC12,2.70862,1.68414,1.20644,1.3307,85.11,-0.2198,0.0216,0.2414,1082.9328,0.173535,-365.99513,-365.987514,-365.98657,-366.026838,31.162,-1966.66968181,-1979.666648218,-1990.928552241,-1830.574274872
gdb_686,O=C1NC2CC12,8.48055,3.58211,2.96781,3.7175,46.67,-0.2475,0.0085,0.2561,453.1664,0.086125,-285.279236,-285.27448,-285.273536,-285.307131,17.968,-1093.335913587,-1100.128071003,-1106.054893508,-1022.086031691
gdb_57932,CC(N)C(=O)NC(N)=O,3.42413,0.90056,0.78014,6.1277,71.02,-0.2383,-0.0086,0.2297,1478.1206,0.147013,-472.46324,-472.453021,-472.452077,-472.499397,36.408,-1689.852871586,-1699.436816543,-1709.512728556,-1568.791952779
gdb_23942,C#CC#Cc1ccoc1,9.36875,0.66663,0.62235,0.8938,94.21,-0.2218,-0.0369,0.185,1657.1637,0.088942,-382.266257,-382.258524,-382.257579,-382.298984,28.654,-1522.5941126901,-1529.2977913371,-1536.408095816,-1433.9885868721
gdb_81987,CC1C2CC2C1(C)C#C,2.35656,1.41487,1.27413,0.6364,88.25,-0.2457,0.0566,0.3024,1148.5125,0.180732,-349.896847,-349.887538,-349.886593,-349.930064,36.614,-2053.600386107,-2066.4241600311,-2078.27843255,-1912.0745162831
gdb_9532,COC1(C)CNC1=O,2.75091,1.94825,1.6088,2.5685,65.15,-0.2308,0.028,0.2588,891.0489,0.140705,-401.009948,-401.001264,-401.00032,-401.042986,30.955,-1606.8070755081,-1616.4663215451,-1625.949865062,-1493.532288373
gdb_66813,OC12C3C4C5C(C13)C2N45,3.69578,1.81543,1.80698,1.1534,68.6,-0.2197,0.0677,0.2874,814.5115,0.126509,-400.66591,-400.66005,-400.659106,-400.695696,25.535,-1624.0905558951,-1634.6345896221,-1643.524509625,-1513.2749765311
gdb_96202,CC1CCCC=C1C#N,2.58289,1.36135,0.94674,4.6066,87.52,-0.2579,-0.0343,0.2237,1258.2355,0.172721,-366.062063,-366.053419,-366.052475,-366.095309,33.015,-2008.6707417071,-2021.0226288631,-2032.284532886,-1873.5404436111
gdb_89738,CC1OC2(CC2)C1(C)C,2.21781,1.48792,1.24235,1.5954,85.62,-0.2219,0.0799,0.3017,1187.6331,0.203039,-388.273124,-388.263139,-388.262194,-388.307762,38.379,-2152.699117423,-2166.8751732421,-2179.915437771,-1998.437952444
gdb_52510,CC#CC(=O)C(=O)C=O,4.136,0.79759,0.67145,4.2058,71.41,-0.2476,-0.1273,0.1202,1577.1253,0.084264,-456.551084,-456.54107,-456.540126,-456.589877,31.508,-1427.9739131071,-1433.244988707,-1440.355920695,-1342.662809539
gdb_40776,C1CC1C1CCC2CC12,3.51797,1.10874,0.94952,0.1223,88.95,-0.2551,0.0862,0.3413,1332.2027,0.208384,-351.146631,-351.13843,-351.137486,-351.179566,33.135,-2209.9994742491,-2225.2956336331,-2238.336525671,-2054.9256851151
gdb_105217,CC(C)C1(CO)CC1C,1.7714,1.38848,1.07569,1.3358,89.04,-0.2587,0.0739,0.3326,1338.5877,0.227046,-389.477619,-389.466571,-389.465627,-389.512935,41.698,-2280.6789504641,-2295.9650697041,-2310.191953752,-2113.4722748151
gdb_42473,C1CN1CCC(=O)C#N,4.80971,0.68418,0.62415,3.7895,75.23,-0.2499,-0.0865,0.1635,1717.6884,0.13413,-417.991867,-417.982575,-417.981631,-418.027553,32.138,-1679.6847157501,-1688.963063824,-1698.445979832,-1565.5778516811
gdb_92102,CC12CC3CC(O)C1C23,2.62567,1.65142,1.37959,1.222,81.71,-0.2419,0.0773,0.3191,1047.0922,0.18408,-387.076263,-387.068288,-387.067344,-387.108163,32.592,-2029.509688088,-2043.1699315091,-2055.024831537,-1886.9013652391
gdb_123215,C(CCOCC#N)CO,10.24129,0.40357,0.39302,3.9825,78.28,-0.2717,0.0108,0.2824,2620.3564,0.168548,-440.277481,-440.26656,-440.265615,-440.315358,36.444,-1870.4957699431,-1881.417564088,-1892.678840602,-1737.759418682
gdb_129994,NC1=[NH+]C2=C(C1)C=N[N-]2,5.13778,1.26563,1.02193,12.5218,79.41,-0.1751,-0.0454,0.1297,1088.9226,0.114951,-412.966331,-412.958835,-412.95789,-412.998271,28.463,-1503.128156001,-1511.7557772421,-1520.052073731,-1399.681414824
gdb_50496,O=CC1CCC(O1)C#C,3.91765,1.07103,1.01223,3.1086,74.3,-0.2469,-0.0279,0.219,1202.6427,0.134324,-421.800246,-421.791579,-421.790635,-421.834589,31.465,-1720.3159235001,-1729.9870922081,-1739.470008216,-1605.72650501
gdb_76314,CC1C(O)C(O)C1C#N,2.67925,1.35962,1.15691,2.1976,71.61,-0.2653,0.0167,0.282,1105.8201,0.146851,-439.087858,-439.078651,-439.077707,-439.121581,34.212,-1751.8482507501,-1762.068489833,-1772.144401846,-1629.876188875
gdb_90055,CN1CC23CC(C12)C3=O,3.68209,1.26331,1.23346,2.7022,78.89,-0.2242,0.0041,0.2283,1086.551,0.147561,-401.829995,-401.822435,-401.821491,-401.861807,29.878,-1726.712750246,-1737.967124161,-1748.043036174,-1603.797542344
gdb_113896,CCC1[NH2+]C1CC([O-])=O,3.76308,0.78733,0.77097,6.0166,76.33,-0.25,0.0261,0.2761,1567.1099,0.170985,-440.307048,-440.297649,-440.296704,-440.342387,34.219,-1889.0493285461,-1900.9261913891,-1912.187467903,-1754.7203594431
gdb_107855,OCC12CC3C1CN3C2,3.44934,1.36462,1.30601,2.8549,78.12,-0.2175,0.0676,0.285,1057.2659,0.173207,-403.080774,-403.073279,-403.072335,-403.112718,30.333,-1883.7362098431,-1896.8084773311,-1908.070381354,-1747.5328713571
gdb_19948,O=C1CCC1C1CO1,3.93447,1.48364,1.14113,1.463,65.52,-0.245,-0.0268,0.2182,1018.5429,0.129404,-383.72116,-383.713566,-383.712621,-383.754056,27.319,-1574.5367976741,-1583.992103286,-1592.882023289,-1468.1664920661
gdb_22312,CC1CCCC(C1)=NO,2.93807,1.08117,0.84893,0.8996,86.36,-0.2364,0.0165,0.2529,1411.2907,0.195219,-404.342344,-404.333253,-404.332308,-404.375889,35.535,-2047.5311190591,-2061.3789876711,-2073.826256195,-1898.9614607101
gdb_67436,CC12C3CC1=CCC2O3,2.31081,2.00691,1.8217,1.2127,80.96,-0.2199,-0.0091,0.2108,915.7855,0.16011,-385.833082,-385.825859,-385.824914,-385.864137,29.754,-1877.2540418731,-1889.6090665741,-1900.277347083,-1747.4864356911
gdb_56769,NC(C#N)C12CC1CN2,2.89805,1.30228,1.06836,2.6818,76.09,-0.234,0.0245,0.2585,1158.2203,0.149155,-398.086771,-398.078223,-398.077279,-398.120145,32.185,-1726.966891391,-1737.600658905,-1747.676570918,-1604.671662381
gdb_32395,COc1coc(n1)C#N,4.2689,1.052,0.84854,4.1564,70.87,-0.2417,-0.0657,0.176,1257.8196,0.089539,-452.770461,-452.762626,-452.761681,-452.803514,27.379,-1404.7598451611,-1411.397635363,-1418.507939842,-1315.486649767
gdb_6746,CC(C)CN=COC,5.71841,0.77991,0.73257,2.7115,80.48,-0.2468,0.0232,0.2701,1623.2417,0.185914,-366.265115,-366.254779,-366.253834,-366.301283,35.572,-1902.917277446,-1915.0947171,-1926.949617128,-1765.120693609
gdb_35638,C#CC1CC=CC=CC1,2.11233,1.57836,1.37223,0.8033,88.48,-0.2134,-0.0237,0.1898,1082.406,0.16011,-348.732609,-348.72416,-348.723216,-348.766091,32.556,-1950.8821828791,-1962.4685090551,-1973.137417073,-1822.8935647121
gdb_4887,CNc1coc(=O)o1,5.05476,1.4981,1.19146,5.6921,56.97,-0.213,0.0312,0.2442,951.269,0.095765,-435.77278,-435.765584,-435.76464,-435.804667,25.625,-1321.9914080611,-1329.029549005,-1336.141108502,-1234.480257939
gdb_45614,C1CC1C2=CNC(=O)C2,4.26441,0.97382,0.8503,3.5055,80.95,-0.1998,0.0016,0.2015,1351.3841,0.148507,-401.985033,-401.976818,-401.975873,-402.018355,31.258,-1824.000490588,-1834.843846108,-1844.919130612,-1702.032821276
gdb_92394,CC1OC2COC12C#C,2.37088,1.60165,1.30152,1.0294,75.11,-0.2482,0.008,0.2561,1047.9203,0.133862,-421.750118,-421.741761,-421.740817,-421.782949,31.671,-1688.860152348,-1698.725848846,-1708.208764854,-1573.32194025
gdb_102219,CCN(CC#CC)C=O,2.091,0.91959,0.70573,3.9964,86.12,-0.2424,0.0274,0.2698,1672.625,0.168559,-403.152463,-403.141506,-403.140562,-403.190861,37.013,-1928.721702544,-1939.6215338741,-1950.883437897,-1796.568307144
gdb_88516,CC1NC1C1(CO1)C=O,2.37312,1.32358,1.13955,1.5577,73.3,-0.2539,-0.0376,0.2162,1165.8272,0.145799,-439.044016,-439.035063,-439.034119,-439.078125,32.734,-1724.337001172,-1734.716627541,-1744.792539554,-1602.607157771
gdb_114107,COC1CC2(O)CCC12,3.1106,1.18273,1.01025,1.7157,78.94,-0.2379,0.0727,0.3106,1260.1735,0.181361,-424.188281,-424.179068,-424.178124,-424.222299,34.841,-1963.1261384871,-1976.008898257,-1987.8637982851,-1821.5908560281
gdb_97057,CC1=C(C(=NC)OC1)C,3.00867,1.22734,0.89094,2.921,89.1,-0.2232,-0.0125,0.2108,1344.8264,0.169412,-403.189734,-403.179699,-403.178755,-403.225312,35.218,-1952.109590483,-1963.587985111,-1974.849889134,-1818.186619703
gdb_93441,CC1CNC(=O)OC1=N,2.40203,1.58992,1.17826,4.1418,70.55,-0.2691,-0.0018,0.2673,1075.674,0.137499,-455.209754,-455.2014,-455.200456,-455.243088,30.853,-1679.73491647,-1689.601240477,-1699.084156485,-1563.896127561
gdb_71799,OC12CC3C4CC3C1C24,3.67155,1.67727,1.52812,1.3404,77.23,-0.2387,0.0796,0.3183,922.4333,0.162611,-385.87405,-385.867694,-385.866749,-385.904197,28.1,-1902.9618305851,-1915.8609055891,-1926.529186098,-1772.624446231
gdb_18734,OC1COCC2NC12,2.94774,2.45493,1.67259,3.4951,63.32,-0.2392,0.0618,0.301,804.8998,0.144947,-400.970681,-400.963973,-400.963029,-401.001356,26.684,-1582.1666796051,-1593.065883426,-1602.549426943,-1467.409088703
gdb_73846,CC1=C(C)C2OCC2C1,2.51518,1.56212,1.10288,1.8801,85.04,-0.2271,0.0238,0.2509,1173.9322,0.182784,-387.099742,-387.090933,-387.089988,-387.133135,33.328,-2044.242971899,-2057.3798728141,-2069.234145333,-1902.571519987
gdb_110075,CCC1C(C#N)N1C=O,2.0458,1.38399,1.05434,5.6403,74.85,-0.271,-0.0175,0.2535,1208.0062,0.134376,-418.012653,-418.003315,-418.00237,-418.047361,32.549,-1692.728117824,-1701.977600484,-1711.459888983,-1578.0075499531
gdb_6279,CC(C)NC(C)C#N,3.45608,1.06432,1.01081,4.5632,76.44,-0.2404,0.0321,0.2724,1278.3944,0.175498,-345.197181,-345.187326,-345.186382,-345.232469,35.256,-1848.359762459,-1859.950481198,-1871.21301273,-1716.644368341
gdb_8162,CC12CC(C1)NC2=O,2.83774,2.63716,1.75081,3.5197,67.84,-0.2364,0.0225,0.259,796.3468,0.143809,-363.881979,-363.875063,-363.874119,-363.912671,27.497,-1663.1812290501,-1673.9505385081,-1683.434082025,-1548.6903294731
gdb_112309,COC1OC(=N)C2CC12,2.90777,1.41245,1.05962,2.8405,74.19,-0.2585,0.0249,0.2834,1150.8697,0.148402,-439.088408,-439.080239,-439.079295,-439.121492,30.616,-1752.1933807001,-1763.064974125,-1773.140886138,-1629.820340574
gdb_48351,O=CC1(CN1)C#CC#N,4.49317,0.74928,0.67333,3.7976,80.25,-0.282,-0.0698,0.2122,1549.2245,0.088314,-415.571596,-415.563184,-415.56224,-415.605453,29.297,-1416.646120639,-1422.922465657,-1430.033397645,-1328.1334661531
gdb_31990,COc1[nH]c(cn1)CO,6.27738,0.83644,0.74821,3.3798,72.8,-0.1929,0.0454,0.2383,1481.9035,0.136092,-455.166588,-455.157291,-455.156347,-455.201531,32.367,-1652.6478629761,-1661.9224459961,-1671.405362004,-1537.818736048
gdb_119673,OCCC12CN3C1CC23,3.83282,0.99602,0.9102,1.774,79.26,-0.2279,0.075,0.3029,1331.7065,0.170891,-403.041867,-403.03347,-403.032526,-403.075523,31.929,-1859.3217171801,-1871.8279715501,-1883.089875573,-1724.1926741021
gdb_39036,C1N2CC=C3COCC123,3.20178,1.70125,1.2876,1.6919,77.26,-0.2213,0.002,0.2233,991.0553,0.150002,-401.917459,-401.910446,-401.909501,-401.948819,28.019,-1781.597197422,-1793.19481876,-1803.270103264,-1658.3983554521
gdb_16431,CC1C2C3OC2C13C,3.29372,2.18894,1.64846,1.9927,71.24,-0.2274,0.0806,0.3081,848.2689,0.152784,-347.718529,-347.711221,-347.710277,-347.749563,28.713,-1709.219054344,-1720.6315605271,-1730.708100049,-1588.5653888781
gdb_91980,CC1OC2CC2C1C#C,2.53772,1.58515,1.20117,0.921,79.66,-0.2324,0.05,0.2824,1084.1959,0.158444,-385.842992,-385.83444,-385.833496,-385.876211,33.169,-1883.472656063,-1894.993721303,-1905.662629321,-1755.062979357
gdb_85384,CC1CC(=O)NC(=N)O1,2.00447,1.77448,0.97224,1.7348,72.44,-0.2563,-0.0124,0.2439,1176.2833,0.137142,-455.209128,-455.200923,-455.199979,-455.2421,30.934,-1679.3420958361,-1689.301918684,-1698.784834692,-1563.2761486691
gdb_108852,CNC1=NC(C)CC1=O,2.31297,1.38278,0.91578,0.6827,80.61,-0.2255,-0.0496,0.1759,1303.4025,0.158951,-419.255758,-419.246162,-419.245218,-419.29104,34.133,-1844.936073355,-1855.8007641811,-1866.469672199,-1717.204733878
gdb_95406,CC1CCC=C(C)C=C1,2.86777,1.16791,0.89269,0.4018,96.45,-0.2069,-0.0155,0.1914,1402.621,0.206845,-351.182146,-351.172842,-351.171898,-351.21626,36.071,-2232.285456384,-2246.8894733411,-2259.930365379,-2077.951500361
gdb_68777,CC1(O)CC2(O)CC12O,2.40123,1.45899,1.33121,2.6883,71.85,-0.2213,0.0622,0.2835,1076.6442,0.156123,-460.12662,-460.117162,-460.116218,-460.159852,36.78,-1788.1000731891,-1799.051360257,-1809.720268275,-1659.1865067561
gdb_53403,CC#CC1OCC1C#N,2.2252,1.22248,0.86313,2.0336,77.7,-0.2623,0.0057,0.268,1343.0557,0.122832,-400.71263,-400.703229,-400.702285,-400.749005,31.637,-1653.4077763751,-1661.7298007331,-1670.619720736,-1546.726853812
gdb_101870,CCC(C)OCCC#C,3.2669,0.66193,0.57855,1.0766,89.4,-0.2539,0.0552,0.3091,1972.526,0.201984,-388.261839,-388.250422,-388.249478,-388.299553,40.553,-2145.6176783581,-2158.8951412891,-2171.936033327,-1993.286731063
gdb_115579,CC1(CO)CCC1CO,3.00286,0.97227,0.89434,0.9555,81.61,-0.2603,0.0704,0.3307,1415.5492,0.204049,-425.405879,-425.395334,-425.394389,-425.44118,39.082,-2099.3282219551,-2113.152245225,-2126.192509754,-1945.227071771
gdb_21307,COCc1cnn[nH]1,7.49361,1.11363,0.98154,5.6789,63.71,-0.2505,0.0011,0.2516,1141.3137,0.119628,-395.961333,-395.953606,-395.952662,-395.995437,26.255,-1415.7682355481,-1424.250274701,-1432.547826208,-1316.173144613
gdb_708,C1C2C1C1NC21,7.5551,4.04959,3.93446,1.6601,52.06,-0.2059,0.0799,0.2857,426.3704,0.109564,-249.25941,-249.254832,-249.253888,-249.286862,18.749,-1217.228153002,-1225.909740017,-1233.022554532,-1132.585346519
gdb_112492,CCC1NC(C#N)C1=O,2.76168,1.04986,0.88103,5.3993,74.96,-0.2689,-0.0511,0.2178,1352.0026,0.134836,-418.012828,-418.003713,-418.002769,-418.047617,32.367,-1692.8379318991,-1702.2273490661,-1711.710265074,-1578.168192257
gdb_11927,CC12CCC1(N2)C#C,3.22658,1.8414,1.46344,1.7702,76.42,-0.2375,0.0335,0.271,919.0573,0.141147,-326.660939,-326.653059,-326.652115,-326.692712,30.345,-1661.152492453,-1671.317510744,-1680.801054261,-1547.595953777
gdb_125947,CC1CCC2=C1NN=C2,2.86832,1.59092,1.07595,2.6894,81.33,-0.22,0.0275,0.2474,1124.5907,0.163316,-382.105046,-382.097392,-382.096448,-382.137141,29.914,-1887.0387897101,-1899.1227305231,-1909.791638541,-1757.5636027221
gdb_97602,NC(CC#N)C#CCO,4.21354,0.58807,0.52941,4.459,79.23,-0.2602,0.0072,0.2675,1981.3529,0.134702,-417.974159,-417.963671,-417.962726,-418.012013,35.536,-1668.572786378,-1677.100633688,-1686.582922187,-1555.826361821
gdb_54827,CC(=O)C1C2OCC12C,2.68886,1.3057,1.13072,3.5832,77.39,-0.2283,-0.0112,0.2171,1185.5592,0.156898,-423.004353,-422.995161,-422.994217,-423.038724,33.635,-1848.052283049,-1859.1711150201,-1869.840023038,-1720.1094730391
gdb_22354,CN1CC(=NO)CC1=O,3.55481,1.08578,0.84486,3.0555,73.81,-0.2437,-0.0082,0.2355,1311.0465,0.135446,-455.151627,-455.142711,-455.141767,-455.18575,32.082,-1643.2597008271,-1652.7733647761,-1662.256280784,-1527.916016519
gdb_36692,N#CCCC1CC2CC12,4.90252,0.72819,0.69715,4.4791,83.36,-0.2655,0.0387,0.3042,1625.1533,0.171843,-366.001713,-365.993052,-365.992107,-366.035875,32.415,-1970.800573557,-1983.14179306,-1994.403069574,-1836.245073705
gdb_109231,CC1C2N1CC=C2CO,3.32671,1.06501,0.8716,2.2764,81.96,-0.2105,0.0234,0.234,1369.5277,0.170626,-403.12749,-403.118485,-403.117541,-403.161248,33.731,-1913.0509202871,-1925.1756491851,-1936.437553208,-1777.985883127
gdb_34277,N#CC12CN=C3NC1C23,3.83117,1.52807,1.23399,3.1124,72.6,-0.252,-0.0814,0.1706,951.4438,0.101102,-395.596618,-395.589869,-395.588925,-395.62761,26.614,-1420.076712342,-1428.2851575711,-1435.989085564,-1323.028680438
gdb_86467,OC1CC(O)CC(O)C1,1.6164,1.6161,0.85545,1.9842,74.65,-0.2633,0.0708,0.3341,1341.922,0.182626,-461.373852,-461.364519,-461.363575,-461.407374,36.324,-1942.8977583631,-1955.704589544,-1967.5594895721,-1800.795207768
gdb_27170,c1nc(c(o1)C2CC2)N,3.12591,1.30647,0.99474,1.7999,77.19,-0.1905,0.0107,0.2012,1186.2574,0.137646,-418.025234,-418.017056,-418.016112,-418.058733,30.398,-1700.622808553,-1710.600201653,-1720.083117661,-1585.143582301
gdb_87467,CC1CC11C2NC1C2=O,3.64007,1.22063,1.09801,2.1193,78.27,-0.2476,0.0025,0.2501,1149.9523,0.147356,-401.871414,-401.863394,-401.86245,-401.903916,30.958,-1752.7035455171,-1763.6692652921,-1773.745177305,-1630.221318825
gdb_112111,OCC1C=CCOC1=O,2.99633,1.37139,0.97731,4.7791,70.74,-0.2582,-0.0074,0.2508,1166.7627,0.136713,-458.999184,-458.991003,-458.990059,-459.033112,30.155,-1708.4754561791,-1718.450966752,-1727.93388276,-1593.369597782
gdb_16829,OC1CC(=O)C2CC12,3.63678,1.87848,1.40703,2.4114,64.51,-0.2384,-0.0114,0.227,871.5214,0.131392,-383.756413,-383.74941,-383.748466,-383.787547,27.209,-1596.6583724511,-1606.484535882,-1615.375083394,-1489.1823959851
gdb_50188,O=CN1CC2C(C#C)C12,2.34873,1.65243,1.19263,3.9529,75.9,-0.2358,0.0185,0.2543,1047.3332,0.123463,-400.694987,-400.686913,-400.685969,-400.727955,30.194,-1642.336635088,-1651.491363889,-1660.381283892,-1533.517789362
gdb_59456,CC(C)C1CC1C(C)C,2.49465,0.96974,0.79391,0.0266,96.92,-0.2636,0.0818,0.3454,1631.5785,0.249973,-353.561507,-353.55012,-353.549176,-353.598003,42.827,-2469.652658305,-2486.5037849911,-2501.916661049,-2290.0715051761
gdb_76713,CC1C(C)C1COC=O,3.08686,0.86264,0.78273,4.3605,80.3,-0.2713,0.0115,0.2828,1532.5568,0.180491,-424.237584,-424.227252,-424.226308,-424.274345,36.3,-1994.0642147141,-2006.2447919131,-2018.0996919411,-1854.2501894421
gdb_71429,CC12CC3C1C2C3C=O,4.42396,1.07337,0.99404,3.4497,80.82,-0.2362,-0.0155,0.2207,1234.5967,0.158809,-385.85344,-385.845403,-385.844459,-385.886043,31.127,-1890.028870095,-1901.8731024701,-1912.542010488,-1761.232647845
gdb_80059,CC1N2C=NC3C2C13O,2.49505,2.03787,1.51952,1.6688,70.25,-0.2206,-0.0107,0.2099,912.3694,0.136545,-417.947806,-417.940371,-417.939426,-417.979166,29.683,-1652.036041701,-1662.4796739881,-1671.961962487,-1535.214573698
gdb_94460,CC1CCC11COCO1,2.67736,1.42644,1.20636,1.0562,78.06,-0.2448,0.0839,0.3287,1137.0545,0.182977,-424.221623,-424.21295,-424.212006,-424.255365,32.749,-1984.0485435651,-1997.2701581951,-2009.125058223,-1842.3400686221
gdb_14386,CC1(O)C2C3CC1C23,3.65222,2.1528,1.85728,1.1553,70.43,-0.2418,0.0787,0.3205,795.4208,0.15387,-347.750862,-347.743839,-347.742895,-347.781361,28.827,-1729.508302841,-1741.099649089,-1751.176188611,-1608.51892006
gdb_49730,O=CN1C2CCC=CC12,2.40588,1.63807,1.50705,3.7717,77.47,-0.2408,-0.0002,0.2406,988.9207,0.149458,-401.958281,-401.950672,-401.949728,-401.990377,29.366,-1807.21336982,-1818.4369957941,-1828.512907807,-1684.476374474
gdb_45796,N=C1CC=CC2CC2O1,2.71041,1.65193,1.20433,3.1674,79.01,-0.2334,0.0018,0.2351,1050.9583,0.14966,-401.936208,-401.9286,-401.927656,-401.968575,29.96,-1793.3623636631,-1804.5866171461,-1814.662529159,-1670.795423256
gdb_121416,C1COCCC1CCO,4.06281,0.7571,0.67009,1.8926,82.3,-0.2448,0.0773,0.3221,1693.2103,0.207143,-425.432665,-425.423228,-425.422284,-425.467301,35.483,-2116.1366780291,-2130.655981271,-2143.696873309,-1961.6182343601
gdb_27221,c1c2c(c([nH]1)N)[nH]cn2,3.46817,1.6159,1.10887,4.0425,74.71,-0.1759,0.0187,0.1946,1018.8752,0.116885,-413.021929,-413.014646,-413.013702,-413.05325,28.577,-1538.016401383,-1546.777682041,-1555.074606039,-1434.181232135
gdb_58821,CC(C)C12NC1C1OC21,3.31047,1.27041,1.10405,3.5189,77.85,-0.2162,0.059,0.2752,1174.2921,0.169172,-403.048387,-403.039736,-403.038792,-403.081568,33.726,-1863.41307586,-1875.7599429441,-1887.021846967,-1727.985966007
gdb_8943,OCC(O)C(O)C=O,4.25461,1.16751,0.97339,1.7998,58.05,-0.2662,-0.0371,0.2291,1142.3735,0.127994,-458.009271,-458.000395,-457.999451,-458.043037,31.594,-1481.9773376471,-1490.626921703,-1499.517469215,-1375.6409175251
gdb_79298,CC1C2C3CC1C23C#C,3.7454,1.21976,1.1232,0.8534,88.72,-0.2224,0.0389,0.2613,1161.2515,0.159132,-348.67917,-348.671102,-348.670158,-348.711419,32.271,-1917.348729428,-1929.1741365331,-1939.843044551,-1788.586392664
gdb_100186,CCC(O)(C=O)C(C)O,2.04217,1.35316,1.08455,3.8018,74.48,-0.25,-0.0258,0.2242,1249.485,0.178036,-461.373464,-461.362479,-461.361535,-461.409138,39.977,-1942.6542848711,-1954.4244711841,-1966.2793712121,-1801.9021336441
gdb_56360,CC(C#C)(C#C)C1CN1,1.99315,1.46652,1.24744,1.33,83.09,-0.2453,0.0231,0.2683,1139.2777,0.144556,-364.709143,-364.699456,-364.698512,-364.743246,36.39,-1787.552885341,-1797.4731751221,-1807.549087135,-1666.3313242301
gdb_56317,CC(=O)CCCOC=N,7.21686,0.48187,0.45679,5.7513,79.86,-0.2517,-0.0163,0.2354,2328.4892,0.167249,-440.305143,-440.293993,-440.293049,-440.345093,36.493,-1887.8539239011,-1898.632018485,-1909.893922508,-1756.4183987971
gdb_61465,NC(=O)CC(O)C1CC1,3.3648,0.86917,0.7356,3.8737,76.05,-0.2334,0.0374,0.2708,1542.831,0.170128,-440.307372,-440.29753,-440.296586,-440.343034,36.276,-1889.252641462,-1900.851517818,-1912.113421841,-1755.126357766
gdb_18859,CN1C2C3C=CC1C23,3.40217,2.59473,2.17585,0.5397,72.27,-0.2035,0.0099,0.2134,722.1042,0.143879,-326.675628,-326.669405,-326.668461,-326.705449,25.835,-1670.369972154,-1681.574772858,-1691.058316375,-1555.58853591
gdb_47683,N=C1CCOCC(=O)O1,2.30677,1.74433,1.14473,2.876,67.02,-0.2682,-0.0265,0.2417,1050.972,0.125108,-475.053082,-475.045292,-475.044348,-475.085905,28.948,-1593.6927649171,-1603.024451256,-1611.914371259,-1484.270883042
gdb_28128,c1c[nH]c2c1oc(c2)N,5.2236,1.28802,1.03457,2.3598,76.56,-0.1593,0.0379,0.1972,1085.7431,0.115618,-416.842757,-416.835451,-416.834507,-416.874158,28.751,-1586.459468674,-1595.206944134,-1603.503868132,-1483.034690312
gdb_17830,CC(=O)C1C2CCC12,4.1668,1.60622,1.42251,2.5755,72.68,-0.2303,-0.0097,0.2206,947.7857,0.153578,-347.795859,-347.788103,-347.787158,-347.82843,29.074,-1757.744325314,-1768.875707465,-1778.951619478,-1638.055141181
gdb_100692,COC(C)C(C)(O)CO,2.43998,1.05675,0.9845,1.6835,78.3,-0.2495,0.0648,0.3143,1382.8996,0.201734,-462.551756,-462.540192,-462.539248,-462.58816,42.064,-2054.1914995851,-2067.375463675,-2080.416355713,-1900.5264681561
gdb_17150,N#CC12CC3C1CN23,4.23419,2.0565,1.66605,4.3896,66.92,-0.257,-0.0012,0.2558,770.0896,0.108628,-341.494649,-341.48862,-341.487676,-341.524712,23.534,-1408.542469413,-1417.2027211221,-1424.907276624,-1313.661226086
gdb_23947,c1c(nco1)C#CC#N,9.73386,0.67514,0.63135,5.6681,81.23,-0.2631,-0.0716,0.1915,1584.0383,0.067459,-414.422718,-414.415622,-414.414678,-414.455158,24.908,-1323.566455651,-1328.891497025,-1334.816437003,-1247.535582684
gdb_111783,CC1C2CCC1C2CO,2.81765,1.17703,1.06539,1.3702,85.48,-0.2596,0.0783,0.338,1276.2719,0.20767,-388.276941,-388.268108,-388.267164,-388.310299,34.793,-2155.0943192761,-2169.9932654631,-2183.034157501,-2000.0299427771
gdb_78961,CC1N2C3C4C3C1(C)C24,2.40705,2.15014,1.55322,1.666,80.73,-0.2127,0.0835,0.2963,952.8368,0.171496,-365.927616,-365.920084,-365.91914,-365.958986,30.949,-1924.304039184,-1937.353716348,-1948.615620371,-1787.996534204
gdb_21592,C#Cc1c(c[nH]n1)N,3.62959,1.97806,1.28244,3.0007,69.76,-0.2009,-0.0022,0.1987,878.7469,0.09691,-357.625686,-357.618443,-357.617498,-357.656842,27.435,-1342.165194902,-1349.174470432,-1356.28540242,-1254.347192879
gdb_121874,CCCCC([NH3+])C([O-])=O,3.8232,0.6383,0.56676,5.1167,79.06,-0.2488,0.0194,0.2682,1974.8589,0.19351,-441.530943,-441.520301,-441.519356,-441.567816,37.975,-2029.2028361871,-2042.0768108311,-2054.524079355,-1882.465504118
gdb_33066,c1c(oc(=O)o1)CCO,4.62806,0.82329,0.7321,3.7722,63.85,-0.243,0.0068,0.2498,1465.7246,0.112082,-494.943631,-494.93532,-494.934376,-494.977635,29.479,-1537.2822158531,-1545.398417259,-1553.6953412571,-1435.33898624
gdb_124996,Cc1c(c(no1)N)CO,2.20726,1.60207,0.97732,2.9603,72.11,-0.2246,0.0054,0.23,1182.4902,0.136134,-455.146919,-455.137952,-455.137008,-455.180629,33.007,-1640.3053884551,-1649.787049445,-1659.269965453,-1524.7025429301
gdb_64053,CC1(N)CN=COC1=O,2.33107,1.84174,1.32798,2.6595,68.51,-0.2576,-0.0253,0.2324,994.9538,0.136333,-455.182436,-455.174016,-455.173072,-455.215132,31.823,-1662.592625608,-1672.417534021,-1681.900450029,-1546.353485957
gdb_2023,C1CC12CC(=O)O2,7.89837,1.90648,1.77464,4.036,54.55,-0.2756,0.0098,0.2854,708.1423,0.101585,-344.463502,-344.457523,-344.456579,-344.493247,22.537,-1317.0447546141,-1324.84720152,-1331.959388526,-1231.1952483241
gdb_54922,CC(=O)N1CC(C1)C#C,4.09113,0.88114,0.80622,3.494,80.73,-0.2386,0.0284,0.267,1439.0748,0.145552,-401.932726,-401.923063,-401.922119,-401.968472,33.91,-1791.177377325,-1801.112099813,-1811.188011826,-1670.7307898291
gdb_124877,CC1(CN1)C1=CNN=C1,3.65761,1.20177,1.01315,1.667,77.6,-0.2245,0.0263,0.2508,1189.592,0.15007,-398.125621,-398.117582,-398.116637,-398.158688,30.683,-1751.3456160411,-1762.2987856361,-1772.37407014,-1628.857741768
gdb_169,c1cn[nH]n1,10.3093,9.81117,5.02703,0.0597,35.3,-0.2742,-0.0055,0.2687,265.6333,0.059852,-242.18601,-242.182459,-242.181515,-242.212163,11.936,-778.151320576,-783.032713087,-787.181175086,-727.946208013
gdb_67839,CC12C=CCC1N1CC21,2.24822,2.09886,1.53172,1.6182,82.43,-0.2224,0.0179,0.2403,970.2944,0.17263,-365.977633,-365.970197,-365.969253,-366.008877,30.841,-1955.6901568371,-1968.8000748651,-1980.061978888,-1819.3035857231
gdb_76781,CC1N(C)C(=O)C11CO1,2.26728,1.61475,1.06708,4.3063,74.76,-0.2448,0.0137,0.2584,1154.0332,0.146001,-439.083833,-439.074613,-439.073669,-439.117913,32.925,-1749.3225270251,-1759.534608491,-1769.610520504,-1627.574485863
gdb_62128,OC(COC=N)C1CO1,4.28407,0.81268,0.75502,1.9378,70.69,-0.2614,0.0204,0.2818,1503.0801,0.145864,-476.180639,-476.171099,-476.170155,-476.216669,33.379,-1673.393310516,-1683.403961593,-1693.479873606,-1552.6128882321
gdb_50588,O=CN1CCC2NC2C1,2.96504,1.34615,1.16869,5.0905,76.46,-0.2358,0.0362,0.272,1111.5433,0.162675,-419.218853,-419.211103,-419.210159,-419.251617,29.88,-1821.7778537101,-1833.80092615,-1844.469834168,-1692.4664465711
gdb_10971,CC12CC(OC1)C2=O,2.76174,2.47711,1.83496,2.6961,64.34,-0.2256,-0.0185,0.2071,787.4178,0.130512,-383.730215,-383.723175,-383.722231,-383.761214,26.909,-1580.218891669,-1590.0218372671,-1598.912384779,-1472.658201488
gdb_51165,O=CCC12OC1CC=C2,4.13841,1.05309,0.9319,3.1911,73.72,-0.2485,-0.0294,0.2191,1248.0815,0.13461,-421.823291,-421.815191,-421.814246,-421.856989,30.001,-1734.776868405,-1744.803834716,-1754.286123215,-1619.7827066101
gdb_86349,CC1CC(C)C1CC#N,2.55249,1.12376,0.93482,4.0949,85.73,-0.2939,0.0396,0.3335,1351.21,0.193935,-367.228079,-367.218295,-367.21735,-367.262857,36.415,-2112.504655937,-2125.9182883211,-2138.365556845,-1964.9647398571
gdb_25746,CC(=O)c1cc[nH]c1N,2.72351,1.51471,0.98061,3.7927,79.57,-0.1867,-0.0093,0.1774,1163.2999,0.136858,-418.078451,-418.069833,-418.068889,-418.111555,32.656,-1734.016955006,-1743.718244146,-1753.201160154,-1618.289862699
gdb_337,OC(C=O)C#C,6.90658,2.63327,2.09593,2.1664,45.31,-0.2709,-0.0493,0.2216,567.4229,0.070272,-305.130184,-305.123844,-305.1229,-305.160099,21.821,-1012.075380614,-1016.98501103,-1022.31883753,-948.830631031
gdb_109567,CCC1N(C)C(C)C1=O,2.1006,1.31299,0.93788,2.4689,84.23,-0.2278,-0.0198,0.208,1365.139,0.191402,-404.354069,-404.343621,-404.342677,-404.389727,37.633,-2054.888662084,-2067.885000983,-2080.332897016,-1907.644930252
gdb_74991,NC1=NC2CNC2C1=O,2.95059,1.63801,1.19905,0.9977,71.53,-0.2194,-0.0546,0.1648,1015.3598,0.126671,-434.074179,-434.066574,-434.06563,-434.106129,29.366,-1582.732065214,-1592.179840718,-1601.069760721,-1472.658201488
gdb_106933,CCC12COC(=O)C1O2,4.25614,1.11533,0.99459,4.8512,68.26,-0.261,-0.0118,0.2492,1204.095,0.135531,-458.987991,-458.979798,-458.978854,-459.021125,30.253,-1701.4517479421,-1711.419728407,-1720.9026444151,-1585.847647399
gdb_73012,CC12OCC1C21CCO1,2.85724,1.50372,1.23484,1.1286,75.9,-0.2114,0.0647,0.2761,1079.9808,0.158415,-422.960929,-422.952602,-422.951658,-422.993815,31.551,-1820.8033322331,-1832.4649594891,-1843.133867507,-1691.928671358
gdb_78285,CC12NC1(C)C1C(O)C21,2.21217,1.67444,1.48212,0.8382,78.17,-0.2474,0.0685,0.3159,1035.0837,0.17,-403.094029,-403.085091,-403.084147,-403.126942,34.711,-1892.053841638,-1904.220613639,-1915.482517662,-1756.458559373
gdb_57654,CC(C)(CC=O)C1CO1,3.25664,0.95973,0.91322,2.3064,79.02,-0.2496,-0.0278,0.2218,1366.5934,0.179052,-424.214913,-424.204667,-424.203723,-424.250824,36.969,-1979.8379581751,-1992.072501148,-2003.9274011761,-1839.4905502531
gdb_91539,CC1CC2OC12C1CN1,3.03828,1.32557,1.09794,2.2305,78.83,-0.2384,0.0697,0.3081,1175.6852,0.171035,-403.086985,-403.078482,-403.077538,-403.120261,32.551,-1887.6336682421,-1900.073406658,-1911.335310681,-1752.2661717441
gdb_120976,OCCN1CC2OC2C1,3.94082,1.00255,0.9703,2.5417,74.75,-0.2238,0.0866,0.3104,1283.4775,0.172232,-440.251979,-440.243673,-440.242729,-440.285513,31.702,-1854.4930354251,-1867.0557656051,-1878.317669628,-1719.031412577
gdb_10476,CC#CC1(CN1)C#N,3.37036,1.2919,1.00682,5.4312,72.58,-0.2557,-0.0027,0.2529,1151.4549,0.106014,-341.54089,-341.532396,-341.531452,-341.57531,28.968,-1437.559113082,-1444.6725551061,-1452.377110608,-1345.4119264681
gdb_10290,COC(C#N)C(N)=O,2.19029,2.02437,1.28751,5.3554,58.89,-0.2624,-0.0123,0.25,957.8899,0.105562,-415.883087,-415.874287,-415.873343,-415.917103,30.018,-1378.939104829,-1385.859274081,-1393.563829583,-1286.0263572351
gdb_23579,CN1C2C3C2C(=NO)C13,2.8967,1.55074,1.24088,0.9927,75.68,-0.2147,0.02,0.2347,1030.6849,0.135344,-417.883223,-417.875413,-417.874469,-417.915338,30.502,-1611.509627954,-1621.717944366,-1631.200860374,-1495.1619292461
gdb_52092,O=CCNC12CN(C1)C2,3.52109,1.03112,0.94007,3.3131,76.25,-0.2371,-0.0296,0.2074,1286.4041,0.15927,-419.118941,-419.110508,-419.109564,-419.153396,31.315,-1759.082174502,-1770.676658295,-1781.345566313,-1630.831885082
gdb_118860,COCC1(C)OC1CO,2.87134,0.86652,0.73839,2.3993,76.52,-0.2575,0.0756,0.3331,1601.1369,0.179066,-461.326516,-461.315738,-461.314793,-461.36331,37.765,-1913.1939923391,-1925.0940730151,-1936.9483455341,-1773.144651192
gdb_3931,c1nnn(n1)C=O,8.94118,2.26257,1.80565,3.1057,46.89,-0.3037,-0.0944,0.2093,612.537,0.056315,-371.541704,-371.536471,-371.535526,-371.570981,17.556,-908.376380819,-913.090855936,-917.830431413,-847.998719857
gdb_86866,CC1CN(CC1=O)C=O,3.35885,1.10072,0.86393,3.8679,74.31,-0.25,-0.035,0.2151,1309.4988,0.147331,-439.143235,-439.13442,-439.133475,-439.177438,31.761,-1786.597816643,-1797.064039254,-1807.139323758,-1664.926959088
gdb_128184,CNC1=CC(=N)NN=C1,3.80157,1.13065,0.87834,3.8081,84.56,-0.1895,-0.0364,0.1532,1289.9501,0.138262,-414.195696,-414.187262,-414.186318,-414.228894,31.555,-1646.714137872,-1656.530261159,-1666.013177167,-1530.6858412451
gdb_12895,CC12CCC1C2C#N,3.26214,1.81761,1.51659,4.4187,72.88,-0.276,0.0332,0.3092,900.4453,0.14274,-326.722808,-326.715256,-326.714312,-326.754379,28.621,-1699.975846774,-1710.3466880171,-1719.830231534,-1586.29255128
gdb_128195,CNC1=CC(=O)N=NO1,1.69896,1.01175,0.65425,4.4737,66.3,-0.2485,-0.0458,0.2027,1606.8493,0.094427,-470.082415,-470.070349,-470.069405,-470.126516,35.32,-1451.5669964891,-1456.437721347,-1464.1416493401,-1362.232932722
gdb_75487,CC1=CCCC2(O)CC12,2.48217,1.4857,1.10948,1.2827,84.74,-0.2169,0.0257,0.2426,1180.3972,0.183007,-387.100579,-387.091924,-387.09098,-387.133175,34.639,-2044.768196932,-2058.0017342331,-2069.856634261,-1902.5966203471
gdb_124614,Cc1cnnn1C(C)C,2.45718,1.39362,1.11151,4.7613,81.16,-0.2421,0.0078,0.2499,1202.2259,0.170973,-399.348114,-399.338753,-399.337809,-399.38268,34.119,-1890.619356064,-1902.520064249,-1913.781968272,-1755.70115601
gdb_90562,CC1CN2C(CC=O)C12,2.86875,1.06219,0.98028,3.124,79.17,-0.2332,-0.0239,0.2093,1306.5959,0.169917,-403.105501,-403.096397,-403.095453,-403.140555,33.244,-1899.252624886,-1911.3152303931,-1922.577134416,-1765.00083939
gdb_65203,CC1(CN1)C1CC2CN12,3.02145,1.38066,1.22389,1.5246,81.3,-0.2244,0.0765,0.3009,1121.0293,0.183585,-383.19742,-383.189007,-383.188062,-383.230247,33.103,-1944.6616861621,-1958.0464531321,-1969.900725651,-1802.2748739901
gdb_76817,OC1C(O)C23CC(C2)C13,2.88792,1.56642,1.34375,2.4312,76.59,-0.23,0.0507,0.2807,1014.6577,0.15966,-422.898839,-422.891054,-422.89011,-422.930629,31.571,-1781.8412984231,-1793.843035557,-1804.511943575,-1652.278887684
gdb_20548,CC(C)c1ccon1,4.39591,1.35454,1.33758,2.8088,69.56,-0.2606,-0.0056,0.255,1005.4811,0.142184,-363.869282,-363.861448,-363.860504,-363.90199,28.693,-1655.213747277,-1665.407003473,-1674.89054699,-1541.9879058441
gdb_58828,CC(O)C12CC1C1OC21,3.3243,1.26458,1.09689,0.9882,74.07,-0.229,0.0619,0.291,1149.5792,0.157477,-422.941732,-422.93323,-422.932286,-422.974767,33.179,-1808.7570419601,-1820.308855141,-1830.977763159,-1679.975879926
gdb_45682,N=C1CC=C2CCC2O1,3.46724,1.41364,1.08163,3.3237,80.23,-0.2477,0.0013,0.249,1114.5747,0.149522,-401.952684,-401.945184,-401.944239,-401.984886,29.388,-1803.701201947,-1814.993226402,-1825.068510906,-1681.0307225551
gdb_108587,CN1C2CCCC12CO,2.51736,1.34416,1.17939,1.9824,81.38,-0.2222,0.0727,0.2949,1186.1119,0.195,-404.328171,-404.318795,-404.317851,-404.362617,35.089,-2038.637434002,-2052.3064625491,-2064.754358582,-1890.633161262
gdb_133351,NC1=CON=C(F)C1=N,2.45727,1.81413,1.04459,2.8658,67.94,-0.2159,-0.0578,0.158,1024.12,0.089552,-494.00051,-493.993182,-493.992238,-494.032205,28.236,-1303.611041942,-1310.566351698,-1317.677283686,-1213.264806158
gdb_103237,CCC1(O)C2C3CC3C12,2.59627,1.49615,1.16659,1.2437,81.68,-0.2056,0.0698,0.2754,1142.2959,0.181254,-387.004141,-386.99532,-386.994376,-387.037613,34.973,-1984.2524839901,-1997.381854797,-2009.236754825,-1842.630605289
gdb_11774,N#CC12CC(CC1)O2,4.68228,1.73591,1.57837,4.665,65.09,-0.2727,-0.0008,0.2718,824.9496,0.120858,-362.654801,-362.648468,-362.647524,-362.685142,24.849,-1520.967609362,-1530.325651079,-1538.623202586,-1419.627415898
gdb_82697,CC1C2CC3N2C13C=O,2.75211,1.57177,1.20839,3.8873,76.34,-0.2482,-0.0384,0.2099,1062.1792,0.147448,-401.901506,-401.893532,-401.892588,-401.934073,30.183,-1771.586546345,-1782.5811315341,-1792.657043547,-1649.1451077381
gdb_79227,OC1C2C3N2CC13C#C,2.733,1.63174,1.297,2.4807,75.13,-0.2367,0.0248,0.2615,993.4805,0.123865,-400.641997,-400.634442,-400.633498,-400.673713,30.05,-1609.084933178,-1618.56533915,-1627.455259153,-1499.4804461841
gdb_119937,CN1C(CCO)C1C#C,2.494,0.96563,0.85033,1.2099,82.31,-0.2231,0.0349,0.258,1447.1791,0.168114,-403.072086,-403.061756,-403.060812,-403.107696,37.322,-1878.284411651,-1889.577691124,-1900.839595147,-1744.381521159
gdb_64485,CC1(CCCCCC1)O,2.29873,1.42299,1.13047,1.2244,87.88,-0.2577,0.0593,0.317,1247.0131,0.230304,-389.514466,-389.504842,-389.503898,-389.548106,38.302,-2303.8007745871,-2319.980466643,-2334.207350691,-2135.542393854
gdb_48778,O=CC12CN1CC1NC21,3.51226,1.39517,1.23562,4.4895,72.7,-0.2336,-0.0327,0.201,1029.8074,0.136967,-417.960398,-417.953048,-417.952104,-417.992274,28.648,-1659.937635029,-1670.4346055811,-1679.917521589,-1543.43996167
gdb_71616,CC12CC3C1OCC3O2,2.88601,1.81558,1.6567,1.6492,74.08,-0.2241,0.0905,0.3147,921.5672,0.161313,-423.015486,-423.008594,-423.00765,-423.046301,28.81,-1855.0383407461,-1867.6004434171,-1878.2693514351,-1724.8641087321
gdb_13002,CC1=CCC2CC12C,2.6294,2.37862,1.53079,0.2977,80.5,-0.2155,0.0325,0.2481,921.7273,0.177417,-311.882836,-311.87491,-311.873966,-311.914372,31.242,-1948.656408456,-1961.4588470741,-1972.721378606,-1815.2028144081
gdb_54792,NC(=O)C1C2CCC1O2,3.20332,1.38014,1.1984,3.0881,71.56,-0.2418,0.0139,0.2557,1069.8597,0.149531,-439.096702,-439.088747,-439.087802,-439.129865,30.471,-1757.397940346,-1768.4038206971,-1778.479105201,-1635.074473431
gdb_115216,CCC1COC(=O)CO1,4.08554,0.99627,0.84126,3.9652,72.51,-0.2526,0.0085,0.2611,1371.306,0.159152,-460.200348,-460.191473,-460.190529,-460.234388,32.358,-1834.3650567411,-1845.682181556,-1856.3510895741,-1705.9585175801
gdb_77301,OC1C(CC1=O)OC=O,3.94183,0.88,0.7507,2.4792,64.4,-0.2667,-0.0504,0.2162,1409.7271,0.109146,-494.914476,-494.905397,-494.904452,-494.949657,31.157,-1518.9871909581,-1526.621465452,-1534.917761941,-1417.7825394381
gdb_1835,C1C(=O)CNC1=O,6.37633,2.13522,1.63204,2.3925,50.9,-0.249,-0.0394,0.2096,694.6093,0.090607,-360.575745,-360.569559,-360.568615,-360.606346,22.122,-1238.874075957,-1245.657448247,-1252.176639248,-1159.939091338
gdb_33358,C#CC#CC1CCCO1,4.2448,0.75894,0.74872,1.9023,90.09,-0.2435,-0.0185,0.225,1562.9655,0.135527,-384.639657,-384.630862,-384.629918,-384.674411,31.918,-1756.2207334621,-1765.8122085271,-1775.295124535,-1642.1452448431
gdb_88695,CC1CC1C1NC1C#C,3.32492,0.97328,0.82421,1.6137,86.89,-0.2397,0.0383,0.278,1439.6951,0.169603,-365.936879,-365.927468,-365.926524,-365.971652,35.433,-1930.116655051,-1941.987242804,-1953.249146827,-1795.9445631981
gdb_125776,CC1=NOC(O)=CC1=N,3.23095,1.3889,0.97714,2.0683,74.05,-0.2274,-0.0435,0.1839,1140.2252,0.11219,-453.939231,-453.931233,-453.930289,-453.971685,30.286,-1510.3219191771,-1518.6345309,-1526.931454898,-1407.30188412
gdb_101147,CCC(O)C1=NCCO1,3.6522,0.99004,0.83601,3.0184,77.09,-0.2538,0.02,0.2738,1428.9901,0.170941,-440.309475,-440.299919,-440.298975,-440.344762,34.009,-1890.5722928891,-1902.350636819,-1913.612540842,-1756.210693318
gdb_111343,COC1C2OC2C11CO1,2.47101,1.55034,1.12612,1.5285,68.84,-0.2475,0.0669,0.3144,1105.8679,0.133596,-458.872528,-458.864215,-458.863271,-458.905878,30.459,-1628.9976762751,-1638.89035566,-1648.373271668,-1513.529117676
gdb_105663,OCC1(NCC1O)C#N,1.96517,1.50088,1.18504,4.4171,68.93,-0.2621,0.0091,0.2712,1118.8038,0.135766,-455.117071,-455.107883,-455.106939,-455.151713,33.179,-1621.5754998231,-1630.918481324,-1640.401397332,-1506.557492686
gdb_116350,OCC1OCOC2CC12,3.08165,1.31102,1.0223,1.7405,70.8,-0.2549,0.0797,0.3345,1170.0987,0.160667,-460.139144,-460.13111,-460.130166,-460.17183,31.134,-1795.9589959051,-1807.803855789,-1818.472763807,-1666.702809558
gdb_17227,N#CC12CC3OC1C23,5.5665,1.70148,1.55417,3.7185,62.85,-0.2579,0.0098,0.2677,792.2817,0.096541,-361.404611,-361.39869,-361.397746,-361.434618,23.015,-1364.313752566,-1372.153222503,-1379.264782,-1276.134932868
gdb_112838,CCC1CC(O)C2CN12,3.52113,1.08767,0.94236,2.0268,81.48,-0.228,0.068,0.296,1328.2122,0.194963,-404.332282,-404.323213,-404.322268,-404.365992,34.968,-2041.2171235011,-2055.0787973111,-2067.526065835,-1892.7510041371
gdb_114865,CCC1CC2CCC2O1,2.68587,1.29909,1.19614,1.3955,84.31,-0.2369,0.0767,0.3136,1208.0446,0.207375,-388.296074,-388.287374,-388.286429,-388.32961,33.886,-2167.100448973,-2182.0828538571,-2195.123118386,-2012.1477690761
gdb_27283,c1cn2c(c1N)CCC2,3.05264,1.55514,1.05829,2.0099,83.98,-0.1662,0.0562,0.2225,1132.1098,0.163113,-382.113171,-382.105215,-382.104271,-382.145519,30.953,-1892.1373003351,-1904.03173343,-1914.700641448,-1762.820873124
gdb_86489,OC1CC(C1)(C=O)C#C,2.23216,1.35127,0.98159,2.9576,75.5,-0.2564,-0.0352,0.2212,1211.3649,0.132738,-421.784657,-421.775401,-421.774457,-421.818971,34.116,-1710.5336856991,-1719.835251606,-1729.318167614,-1595.926069448
gdb_106334,CCC12CC(C1)(C2)C#N,4.80321,0.91465,0.88664,4.654,85.57,-0.3051,0.0282,0.3332,1377.0096,0.171618,-365.992749,-365.984123,-365.983178,-366.026109,33.011,-1965.1755828811,-1977.5387651991,-1988.800041713,-1830.1168208111
gdb_106308,OCC12CC(O)(C1)CC2,3.48605,1.14348,1.06034,1.9578,78.32,-0.2498,0.0721,0.3219,1212.5062,0.183029,-424.214924,-424.206206,-424.205262,-424.247857,34.587,-1979.8448607741,-1993.0382374991,-2004.893137527,-1837.62873105
gdb_43790,N=C1OC2(CC2)C11CC1,2.42077,1.68383,1.18165,2.6634,78.52,-0.2431,0.0258,0.2689,1083.0544,0.147198,-401.91709,-401.909068,-401.908124,-401.949535,31.363,-1781.365646601,-1792.330111358,-1802.406023371,-1658.847651896
gdb_72794,CC12COC1=NCCC2,2.53114,1.7274,1.30167,3.6759,79.22,-0.2375,0.0312,0.2687,1049.0047,0.17318,-403.152547,-403.144587,-403.143643,-403.184661,31.413,-1928.7744133001,-1941.554889103,-1952.816793126,-1792.677751344
gdb_57815,CC(C)C#CCOC=N,3.17715,0.65582,0.57091,3.8386,86.96,-0.2588,0.0198,0.2786,1972.4416,0.168313,-403.120758,-403.109843,-403.108899,-403.160599,37.195,-1908.8265296991,-1919.7527164071,-1931.01462043,-1777.5786297861
gdb_124492,CC(C)c1c(nno1)N,2.57131,1.29731,1.05998,3.9024,75.33,-0.2265,-0.0288,0.1977,1207.6846,0.146589,-435.254318,-435.244868,-435.243924,-435.289358,33.721,-1695.428289051,-1705.495415938,-1715.571327951,-1573.9224663631
gdb_4903,Cc1cc(co1)CO,6.63853,1.17443,1.02067,1.8113,67.96,-0.2135,0.0207,0.2341,1127.7569,0.130408,-383.769645,-383.761659,-383.760715,-383.802326,28.751,-1604.9615715391,-1614.1708936231,-1623.061441135,-1498.4563514961
gdb_58018,CC(C)C(C#C)C(C)=O,1.85048,1.44325,0.9419,2.1711,85.18,-0.2428,-0.0209,0.2219,1341.9115,0.177841,-387.086318,-387.075266,-387.074322,-387.122579,39.806,-2035.8192910831,-2047.5486893111,-2059.403589339,-1895.947534983
gdb_43777,O=C1OC2(CC12)C1CO1,4.79057,1.07985,1.00748,3.3477,66.08,-0.2761,-0.0045,0.2716,1152.308,0.111866,-457.731215,-457.723777,-457.722832,-457.763695,27.757,-1540.6651168721,-1549.3297611441,-1557.626057633,-1438.0215872151
gdb_94455,OC1CCC11OCC=C1,2.86168,1.45572,1.27543,2.2462,77.55,-0.2303,0.0081,0.2384,1070.5723,0.15974,-423.018893,-423.010895,-423.009951,-423.051482,31.366,-1857.176263909,-1869.044341626,-1879.713249644,-1728.115232861
gdb_95521,CC1OCC=CC11CO1,2.54524,1.61289,1.2747,2.6653,77.37,-0.2413,0.0028,0.2441,1060.1302,0.159262,-423.009684,-423.001553,-423.000609,-423.042048,31.785,-1851.3975335281,-1863.1821525481,-1873.851060566,-1722.1953129551
gdb_14392,CC1(C)C2C3NC3C12,4.01862,1.89726,1.60434,1.6466,74.67,-0.2021,0.0711,0.2732,875.5002,0.164853,-327.832549,-327.824869,-327.823925,-327.864361,30.392,-1768.496692029,-1780.564317608,-1791.233853135,-1641.593664432
gdb_78687,CC1C2C3C1C2C3(C)O,3.9937,1.1787,1.08883,1.3228,83.11,-0.251,0.0765,0.3275,1210.5904,0.181241,-387.021308,-387.012741,-387.011797,-387.053713,34.38,-1995.024930993,-2008.3136890861,-2020.168589114,-1852.7335001891
gdb_8949,CCC(C)C(O)CC,3.68315,1.05967,0.87925,1.3573,81.97,-0.2603,0.0736,0.3339,1420.1394,0.221044,-351.419173,-351.408367,-351.407423,-351.45485,39.25,-2147.8516103981,-2162.4004065631,-2176.034922115,-1989.9985839031
gdb_55859,CC1(C)CC1NC(N)=O,3.03934,1.02734,0.94774,3.3006,79.77,-0.2375,0.0546,0.2921,1359.7106,0.181524,-420.444227,-420.433976,-420.433032,-420.479484,38.221,-1962.8594471621,-1975.090225081,-1986.9451251091,-1821.7414581881
gdb_49565,O=CC1C2NC2C11CC1,2.17022,1.7073,1.15127,3.983,76.74,-0.2265,-0.0194,0.207,1093.8752,0.147131,-401.887772,-401.879666,-401.878721,-401.921052,30.783,-1762.968337739,-1773.88009174,-1783.955376244,-1640.974313049
gdb_117550,COCC(C#C)C(C)C,2.06817,1.0437,0.83208,1.0112,88.66,-0.2575,0.0546,0.3121,1538.5995,0.202021,-388.253962,-388.242547,-388.241603,-388.290829,40.904,-2140.6747899651,-2153.953507914,-2166.994399952,-1987.812342547
gdb_58248,CC(C)C(O)C1OC1C,2.66971,0.96599,0.90448,0.8903,82.21,-0.257,0.0646,0.3216,1474.4865,0.202596,-425.412466,-425.40147,-425.400526,-425.448936,39.993,-2103.4616237381,-2117.0026404491,-2130.0435324871,-1950.094031575
gdb_92567,CC1CC2=CCCC2O1,3.72527,1.22843,1.02379,1.1996,85.17,-0.2344,0.0201,0.2545,1234.7133,0.184433,-387.113899,-387.105812,-387.104868,-387.146753,31.805,-2053.1266168121,-2066.7165792251,-2078.571479253,-1911.1169375491
gdb_82734,OC1C2OC3C2C3C1=O,2.69132,1.98408,1.42788,4.1316,63.67,-0.2359,-0.0247,0.2112,891.2635,0.113133,-457.733816,-457.726971,-457.726027,-457.765178,27.044,-1542.2972677811,-1551.33402489,-1559.630948888,-1438.952183062
gdb_15221,CC1C(C=O)C1C=O,2.60251,1.50129,1.13539,3.46,68.18,-0.2543,-0.042,0.2123,1065.3428,0.128125,-383.745281,-383.736842,-383.735898,-383.77866,29.68,-1589.672942263,-1598.5980027701,-1607.488550282,-1483.605723502
gdb_95048,CC1COC2CC(=O)C12,2.13238,1.94951,1.20711,1.6389,74.45,-0.2386,-0.0286,0.2099,1058.6537,0.159338,-423.043388,-423.035254,-423.03431,-423.076354,31.2,-1872.5470968641,-1884.329833357,-1894.998741375,-1743.722636709
gdb_66872,CC12C3C=C4CC1C4N23,3.14762,1.94826,1.69569,2.2125,80.79,-0.2022,-0.0306,0.1717,877.0228,0.148915,-364.703478,-364.696817,-364.695873,-364.734003,28.022,-1783.9980468561,-1795.8171788711,-1805.893090884,-1660.531258543
gdb_32379,CCc1coc(n1)C#N,6.4469,0.87077,0.77449,5.1965,76.77,-0.2626,-0.0611,0.2016,1413.5084,0.113187,-416.855336,-416.847207,-416.846263,-416.888737,28.966,-1594.3529043851,-1602.5839399381,-1610.8808639361,-1492.183144023
gdb_118587,COCC(CO)CCO,1.72876,0.86454,0.60612,1.4867,79.45,-0.254,0.0706,0.3246,1862.772,0.203115,-462.538038,-462.526402,-462.525458,-462.576048,40.225,-2045.583331123,-2058.722114565,-2071.763006603,-1892.9260791481
gdb_99997,CC(C)(CO)C(O)C=O,2.88709,1.03261,0.9354,1.0852,75.03,-0.2623,-0.0407,0.2216,1331.4719,0.178901,-461.368832,-461.358182,-461.357238,-461.404042,39.271,-1939.7476631831,-1951.728065011,-1963.582965039,-1798.70434778
gdb_124453,CC(C)(C)c1cnon1,3.12384,1.20882,1.07983,3.7776,76.29,-0.2969,-0.0394,0.2574,1195.9912,0.157702,-419.182526,-419.173505,-419.172561,-419.216483,33.699,-1798.982334267,-1810.207842768,-1820.876750786,-1670.419545365
gdb_78645,CC12C3C(O)C(N13)C2=O,2.51346,1.72668,1.38035,2.9481,69.1,-0.2449,-0.0111,0.2338,979.0666,0.123324,-437.845597,-437.837551,-437.836607,-437.878088,30.092,-1600.1699128151,-1609.341584359,-1618.2315043621,-1490.795721624
gdb_5391,CNc1cnccn1,5.22569,1.60364,1.2379,2.4235,72.88,-0.212,-0.0327,0.1793,945.5625,0.121441,-358.892629,-358.885473,-358.884529,-358.924301,26.017,-1509.331709975,-1518.172684276,-1526.470235783,-1408.466540824
gdb_56220,NC(N)=[NH+]CCC([O-])=O,3.75984,0.89771,0.7678,8.7932,70.49,-0.2309,0.0268,0.2577,1439.5088,0.148615,-472.457852,-472.448614,-472.447669,-472.492228,34.231,-1686.471853094,-1696.6713843801,-1706.746668884,-1564.293340758
gdb_63356,CC1(C)OC(=N)CC=C1,2.48125,1.48165,1.17491,3.3065,82.71,-0.2472,0.0098,0.257,1147.9979,0.170084,-403.18007,-403.170937,-403.169993,-403.214781,34.623,-1946.0453435071,-1958.089751253,-1969.351655276,-1811.578322424
gdb_94903,OC1CCC2=CCOC12,2.77676,1.65937,1.29746,2.3982,77.3,-0.2217,0.0198,0.2415,1029.785,0.16081,-423.029237,-423.021348,-423.020404,-423.061683,30.53,-1863.6672170051,-1875.603693203,-1886.272601221,-1734.5164521701
gdb_32779,c1nc(c(o1)CCO)O,3.27074,0.98921,0.79814,1.5185,67.9,-0.2139,0.0028,0.2167,1375.9972,0.124263,-475.048309,-475.039562,-475.038617,-475.082721,31.066,-1590.6976644601,-1599.4288246861,-1608.31811718,-1482.2728943861
gdb_96538,OC1CCOCOC1=O,2.47842,1.62187,1.11413,3.3803,64.44,-0.2654,-0.0023,0.2631,1074.3303,0.136686,-496.122429,-496.114201,-496.113256,-496.155738,30.342,-1649.1369501211,-1659.082340262,-1668.564628761,-1533.386639981
gdb_106435,CCC12CN(C1)C2C#N,2.66361,1.29649,1.03655,4.5777,80.36,-0.2502,0.0042,0.2543,1211.8925,0.159921,-382.009686,-382.001226,-382.000282,-382.043031,31.954,-1827.19953147,-1838.777700029,-1849.446608047,-1698.508730732
gdb_8957,COC(C)C(O)CO,3.24378,1.22252,1.0703,3.4186,67.67,-0.2457,0.0703,0.316,1193.2673,0.174845,-423.263444,-423.253536,-423.252592,-423.298306,35.319,-1777.4637956391,-1789.020628892,-1800.283160424,-1645.3292255091
gdb_50601,N=CN1CCN=C1C#N,2.39192,1.71102,1.01003,6.8472,77.09,-0.2416,-0.0577,0.184,1109.6679,0.114203,-413.005041,-412.996713,-412.995769,-413.039084,28.766,-1527.419029391,-1535.524563144,-1543.821487142,-1425.291939641
gdb_122787,C#CC(=O)COCCO,3.74903,0.86889,0.74713,4.7712,74.14,-0.2474,-0.074,0.1734,1485.9502,0.132451,-458.919654,-458.909823,-458.908879,-458.955581,34.39,-1658.5696654091,-1667.5097861321,-1676.9927021401,-1544.718197503
gdb_7418,C(C(=O)N)(C(=O)N)O,2.92194,1.77556,1.34914,5.8214,54.98,-0.2545,-0.0069,0.2476,908.099,0.10675,-453.055468,-453.04719,-453.046246,-453.088434,30.242,-1350.4338809951,-1357.680982436,-1365.385537938,-1256.606225279
gdb_43198,O=C1C2OCC2C11CC1,2.63582,1.69872,1.24332,3.9213,73.49,-0.2312,-0.0336,0.1976,1021.104,0.135967,-421.78723,-421.779625,-421.77868,-421.819555,28.897,-1712.1482663561,-1722.485849622,-1731.968138121,-1596.292534704
gdb_60746,OC(C=O)C(=O)C1CO1,2.63272,1.20984,1.0139,3.743,63.6,-0.2589,-0.063,0.1959,1178.4801,0.10918,-494.883784,-494.874896,-494.873952,-494.918202,31.09,-1499.7276847301,-1507.481813443,-1515.778737441,-1398.044243843
gdb_47823,O=C1OCCCC2CC12,2.39075,1.7168,1.15184,4.4224,75.94,-0.2548,0.0043,0.2591,1087.1208,0.161548,-423.052281,-423.044459,-423.043515,-423.085104,30.285,-1878.1275344011,-1890.1060537021,-1900.77496172,-1749.213340459
gdb_86911,OC1CC(CC2CC2)C1,5.20971,0.66394,0.649,1.3208,86.77,-0.2514,0.0784,0.3298,1806.1487,0.205609,-388.265944,-388.256411,-388.255466,-388.301169,36.131,-2148.193602803,-2162.6532926901,-2175.693557219,-1994.300785607
gdb_71382,CC12OC3C1C2(O)C3=O,2.71133,1.80899,1.29744,3.5957,65.2,-0.2202,-0.0057,0.2145,959.1182,0.110059,-457.704993,-457.697018,-457.696074,-457.737158,30.229,-1524.2105758741,-1532.5382478131,-1540.8351718111,-1421.3693808821
gdb_64784,CC1(CC1)CC#CC#N,4.3238,0.67797,0.66451,5.3088,90.24,-0.2823,-0.0372,0.2451,1712.3792,0.146539,-364.796401,-364.787039,-364.786095,-364.831231,34.11,-1842.3080656631,-1852.4322958691,-1862.508207882,-1721.5427035951
gdb_41148,C1OC2C=CC3CC12C3,2.93929,1.9109,1.46107,2.0,79.48,-0.2388,0.0025,0.2413,936.3853,0.162371,-385.842993,-385.836475,-385.83553,-385.873403,28.018,-1883.473283572,-1896.270702118,-1906.938982627,-1753.300934085
gdb_128480,Cc1c(noc1OC)N,3.16962,1.27862,0.9228,2.1229,73.15,-0.2118,0.0307,0.2425,1243.3042,0.13524,-455.140073,-455.130702,-455.129758,-455.174525,33.226,-1636.009461841,-1645.237609195,-1654.720525203,-1520.8722279941
gdb_51076,O=CCC12CC(N1)C2=O,3.03141,1.17195,1.02201,4.2859,70.32,-0.255,-0.0277,0.2273,1176.4661,0.122691,-437.831247,-437.823046,-437.822102,-437.865139,29.618,-1591.1651586651,-1600.239566314,-1609.129486317,-1482.6701075831
gdb_2027,CC1CC2(CC2)O1,6.56132,1.82095,1.75114,1.5529,64.82,-0.2227,0.0868,0.3096,795.7389,0.147643,-309.691365,-309.684336,-309.683392,-309.7224,26.682,-1596.0214508161,-1606.719851757,-1616.204022783,-1484.495531264
gdb_92376,OC1CC2CCC1(O)C2,2.17819,1.82872,1.49004,1.9965,76.3,-0.2489,0.0681,0.317,1010.4404,0.184986,-424.247091,-424.239056,-424.238112,-424.27902,33.167,-2000.0299427771,-2013.651908149,-2025.506808177,-1857.183794017
gdb_82903,CN1C2CC3OC2CC13,3.08069,1.8787,1.59871,1.3925,77.36,-0.2052,0.0917,0.2968,920.4272,0.174976,-403.121996,-403.115443,-403.114499,-403.152539,28.249,-1909.603385841,-1923.2667668071,-1934.52867083,-1772.520907246
gdb_77261,CC1C(NC=O)C1C#N,2.74074,1.15753,1.0112,1.8925,74.26,-0.2639,0.0052,0.2691,1212.307,0.13528,-418.036609,-418.027247,-418.026303,-418.071912,32.789,-1707.760723428,-1716.995145872,-1726.47806188,-1593.413523412
gdb_68000,CC12OC(=O)C3NC1C23,2.91782,1.84589,1.34942,5.2285,67.72,-0.2355,0.0026,0.2381,944.0507,0.125392,-437.868503,-437.86154,-437.860595,-437.899623,27.842,-1614.543633969,-1624.39489776,-1633.284190254,-1504.3091279391
gdb_11588,CC(=O)CCC1CC1,5.69867,0.84688,0.78734,2.5918,75.89,-0.2407,-0.0072,0.2336,1488.8657,0.174953,-349.01896,-349.009595,-349.008651,-349.054429,33.065,-1897.399590809,-1909.298416467,-1920.560947999,-1766.157965986
gdb_35393,N#CC1OC2C3OC2C13,4.35685,1.32908,1.21551,3.0594,64.63,-0.2592,-0.0009,0.2583,982.0223,0.10176,-436.616133,-436.609694,-436.60875,-436.647235,25.1,-1456.521807553,-1464.924780572,-1472.628708565,-1359.646968133
gdb_121167,OCCC1OCC11CC1,3.22083,0.90238,0.77686,0.9156,79.41,-0.2419,0.074,0.3159,1518.0785,0.18142,-424.183934,-424.174386,-424.173442,-424.219052,34.889,-1960.3983568641,-1973.070901119,-1984.925801147,-1819.553334305
gdb_31329,COc1c([nH]cn1)C=O,2.95937,1.30175,0.90925,2.6724,74.35,-0.2228,-0.0436,0.1792,1211.9588,0.11373,-453.995848,-453.987687,-453.986743,-454.029135,28.839,-1545.8495962301,-1554.059923986,-1562.356847984,-1443.3522761701
gdb_5766,c1coc(n1)N2CC2,6.15645,1.61157,1.36027,1.5527,64.38,-0.2171,0.0148,0.2319,876.2161,0.109217,-378.719135,-378.712723,-378.711779,-378.750291,23.619,-1412.733602024,-1421.152890277,-1428.857445779,-1318.282202362
gdb_55351,[O-]C(=O)C1[NH2+]CC1C=O,2.32805,1.43473,1.16631,5.0987,64.72,-0.2586,-0.0404,0.2182,1086.949,0.124272,-475.03972,-475.031369,-475.030425,-475.073896,29.591,-1585.3079896591,-1594.2876434491,-1603.177563452,-1476.735127461
gdb_108617,CCC1=C(C)C(O)CC1,2.67132,1.14501,0.86481,1.2414,89.84,-0.2205,0.0305,0.2509,1424.5796,0.204872,-388.318809,-388.308474,-388.30753,-388.35428,38.077,-2181.3668660881,-2195.3232937571,-2208.364185795,-2027.6284161061
gdb_15243,COC1C(O)C1C#N,3.06843,1.64427,1.41924,5.1036,62.64,-0.2555,0.0244,0.2799,929.8366,0.117371,-399.773628,-399.765304,-399.76436,-399.806621,29.321,-1458.856768542,-1466.9648123311,-1475.262363838,-1358.924705274
gdb_113283,CCN1CC1(C=O)C#N,2.35992,1.24787,0.94395,3.0115,76.45,-0.2631,-0.0655,0.1976,1270.4647,0.133526,-417.996044,-417.986657,-417.985713,-418.030477,33.267,-1682.305820843,-1691.524555562,-1701.00747157,-1567.4126879971
gdb_20697,Cc1nc(no1)C=O,7.50661,1.30737,1.12122,4.4832,58.11,-0.275,-0.0828,0.1922,984.4437,0.082992,-414.672357,-414.665181,-414.664237,-414.704543,24.13,-1247.046753173,-1253.208891553,-1259.727455045,-1166.356625881
gdb_73784,NC1=C(N)C(=O)OC1=N,2.47424,1.74203,1.02492,3.5923,72.79,-0.2108,-0.0609,0.1499,1070.506,0.102605,-470.072096,-470.064041,-470.063097,-470.104397,30.448,-1445.091731118,-1452.479394575,-1460.183322568,-1348.353061151
gdb_28450,Cc1cc(c(nc1)C)N,3.06491,1.32923,0.93877,2.9641,88.84,-0.2046,-0.007,0.1975,1264.7685,0.1602,-382.147153,-382.138161,-382.137216,-382.180739,34.014,-1913.461311173,-1924.7056449441,-1935.373925453,-1784.9217401041
gdb_127127,CN(C)c1cc([nH]n1)O,4.10601,1.05015,0.84987,2.325,76.08,-0.1811,0.0546,0.2356,1335.1042,0.1477,-435.273603,-435.264144,-435.2632,-435.307871,34.198,-1707.529800116,-1717.591279422,-1727.667191435,-1585.53954048
gdb_110220,COC1C2(C)CCC12C,2.06367,1.37651,1.25313,1.13,86.94,-0.2275,0.0845,0.312,1233.2031,0.203852,-388.263688,-388.253556,-388.252612,-388.298127,37.801,-2146.7779424991,-2160.8617544951,-2173.902646533,-1992.3919032291
gdb_25568,c1cc([nH]c1)NCC=O,6.31951,0.70845,0.66785,2.2074,76.63,-0.2017,-0.0295,0.1721,1620.2505,0.13636,-418.033926,-418.025183,-418.024238,-418.069384,31.118,-1706.077116781,-1715.6999672961,-1725.182255795,-1591.8271806601
gdb_128355,CNc1noc(=O)n1C,3.35377,1.29774,0.94784,6.5582,67.62,-0.2287,0.0289,0.2577,1193.7072,0.124485,-471.225589,-471.216724,-471.21578,-471.259353,31.192,-1541.067350141,-1549.723836796,-1558.613756799,-1431.875764069
gdb_9372,CC(CCCO)C#C,5.0625,0.77494,0.69722,1.2317,77.8,-0.2586,0.0569,0.3156,1597.6632,0.174259,-348.970958,-348.960789,-348.959845,-349.006497,35.967,-1867.277903791,-1878.672212213,-1889.934743745,-1736.0802045981
gdb_55829,NC(=O)OC1C2COC12,3.67226,1.14893,1.09025,2.5616,64.66,-0.2384,0.0526,0.291,1141.4832,0.12414,-475.008221,-475.000077,-474.999133,-475.042104,29.96,-1565.542083668,-1574.651631821,-1583.541551824,-1456.785361333
gdb_74135,C1C(=O)CC(=O)C=C1N,1.92997,1.75009,0.96509,5.7584,76.64,-0.231,-0.0328,0.1981,1165.4259,0.124565,-437.950857,-437.942663,-437.941719,-437.983815,31.092,-1666.221510155,-1675.300310367,-1684.19023037,-1557.140365667
gdb_69757,CC12OC1C1OC(=N)C21,3.15304,1.5732,1.31943,3.7353,69.45,-0.2596,0.0204,0.2801,988.5506,0.123666,-437.831965,-437.824604,-437.82366,-437.863635,28.719,-1591.6157101271,-1601.217225336,-1610.107145339,-1481.726334047
gdb_131604,OCC(O)C1=CC=NN1,4.23794,0.97457,0.85905,3.9199,70.41,-0.2322,0.0263,0.2586,1318.1139,0.137614,-455.155763,-455.147242,-455.146298,-455.189604,31.32,-1645.8550780511,-1655.616608055,-1665.099524063,-1530.334436205
gdb_101456,CCC(C)C1CCC=C1,3.22534,0.9374,0.77081,0.1778,94.96,-0.233,0.0296,0.2626,1587.1666,0.229354,-352.379166,-352.369132,-352.368188,-352.41443,37.979,-2355.57465965,-2371.4977005251,-2385.724584573,-2188.591377205
gdb_20084,CC1C(C2CC2)N1C,3.27903,1.45892,1.22017,1.3775,79.6,-0.2087,0.0813,0.29,1100.2755,0.187802,-329.080534,-329.071477,-329.070533,-329.114382,33.368,-1923.76689148,-1936.7475426541,-1948.603070191,-1784.770510435
gdb_47243,C1CC(=O)NC=CC=C1,2.34892,1.68934,1.10102,2.7773,83.46,-0.2151,-0.0267,0.1883,1105.021,0.150502,-401.992425,-401.984603,-401.983659,-402.024895,30.291,-1828.6390371161,-1839.729003673,-1849.804915686,-1706.1367301361
gdb_54398,NC(=O)C12CC(N1)C=C2,3.39692,1.36097,1.29944,2.4696,72.63,-0.24,0.0006,0.2406,1026.8763,0.137735,-417.983774,-417.976126,-417.975182,-418.016239,30.107,-1674.606285413,-1684.916258283,-1694.399174291,-1558.478214855
gdb_120951,CCOC1OC2CC1C2,4.38614,0.98144,0.95424,0.7813,79.39,-0.2452,0.101,0.3463,1353.0329,0.183387,-424.207512,-424.199172,-424.198228,-424.240982,32.087,-1975.1937640661,-1988.624339193,-2000.479239221,-1833.314606675
gdb_60627,CC1OC1C(O)C(N)=O,2.85484,1.13268,0.92396,3.0361,68.95,-0.2613,0.0162,0.2775,1285.2246,0.146157,-476.240215,-476.23081,-476.229866,-476.274818,34.689,-1710.7777867001,-1720.873151492,-1730.949063505,-1589.101909073
gdb_98868,CNC(=O)C1OCC=C1,3.28163,1.1438,0.95555,3.1318,74.93,-0.2273,0.0068,0.2341,1267.1823,0.147861,-439.119828,-439.110899,-439.109955,-439.154409,31.759,-1771.90971348,-1782.304400065,-1792.380312078,-1650.476054327
gdb_109371,C1C=C(C(=O)CN1)CO,2.5254,1.37708,0.91837,2.3434,76.19,-0.2245,-0.0433,0.1812,1242.6109,0.148254,-439.099283,-439.090562,-439.089618,-439.132928,32.112,-1759.0175410751,-1769.542749532,-1779.618661545,-1636.9965334981
gdb_80606,OC1C2CC(C1O)C2=O,2.94834,1.4714,1.27836,2.8225,67.63,-0.2404,-0.014,0.2263,1009.8625,0.136873,-458.957135,-458.949446,-458.948502,-458.989205,30.191,-1682.0893302381,-1692.3735752391,-1701.8564912471,-1565.8175601191
gdb_128647,COC1=NN(C)C(=N)N1,3.59415,1.18051,0.89874,3.2901,73.54,-0.1808,0.0524,0.2331,1271.5842,0.135863,-451.331531,-451.321989,-451.321045,-451.366919,32.97,-1595.275970124,-1604.39618593,-1613.8791019381,-1480.365894535
gdb_3634,C#Cc1cnn[nH]1,9.99253,1.97623,1.64993,4.0454,58.04,-0.2523,-0.0389,0.2135,676.362,0.068171,-318.323005,-318.317441,-318.316496,-318.352268,20.287,-1056.4208141351,-1061.817391535,-1067.149963017,-989.913017752
gdb_125480,Cc1ncc(nn1)C=O,5.38602,1.05348,0.88595,4.0857,74.28,-0.247,-0.0997,0.1473,1236.8584,0.100051,-432.885593,-432.877572,-432.876628,-432.919289,27.775,-1464.735272854,-1472.144899126,-1479.848827119,-1369.128001614
gdb_26251,CN(C)c1cnc([nH]1)O,4.07074,1.03618,0.88007,2.3495,75.67,-0.1792,0.0573,0.2364,1322.4071,0.148325,-435.292401,-435.283386,-435.282442,-435.326245,33.408,-1719.325714298,-1729.6658076001,-1739.741719613,-1597.069390846
gdb_25763,c1nc(c(o1)N)C(=O)N,2.85973,1.57889,1.01828,1.8308,67.13,-0.2099,0.0019,0.2118,1071.4079,0.102366,-470.0824,-470.074241,-470.073297,-470.115209,29.969,-1451.557583854,-1458.879986375,-1466.5839143681,-1355.137688459
gdb_18663,O=C1NC=CC2NC12,3.47523,2.39531,1.56735,3.0474,63.81,-0.2176,-0.0109,0.2067,777.6904,0.11048,-378.739423,-378.733266,-378.732321,-378.769601,24.258,-1425.464504616,-1434.0438076641,-1441.747735657,-1330.399401152
gdb_78556,CC1C2C3(CC3)CC12O,2.51857,1.45633,1.1221,1.257,83.27,-0.2363,0.0807,0.317,1173.1833,0.18127,-387.043717,-387.034706,-387.033762,-387.076822,35.396,-2009.0867801741,-2022.0969242711,-2033.951824299,-1867.2346056701
gdb_19223,O=C1C2NC2C1C#N,3.23168,2.0475,1.45754,6.2164,59.98,-0.2648,-0.0469,0.2179,816.5125,0.084044,-377.493135,-377.486539,-377.485594,-377.524216,24.0,-1271.259187938,-1277.785909047,-1284.30384503,-1190.1316868731
gdb_15732,O=C(CC#C)C1CO1,2.99611,1.69575,1.2606,2.0788,63.82,-0.2495,-0.0379,0.2116,955.5651,0.104165,-382.489371,-382.48123,-382.480286,-382.522789,28.53,-1429.4297339871,-1436.764686688,-1444.46924219,-1336.7579498491
gdb_57003,OC(C#N)C1OC2CC12,3.98092,1.12399,1.03626,5.072,68.48,-0.2659,0.0143,0.2803,1152.2343,0.124105,-437.839225,-437.831279,-437.830335,-437.872136,29.845,-1596.171425467,-1605.405847911,-1614.295767914,-1487.060788056
gdb_108330,CCC12CCC1C1NC21,2.6574,1.48658,1.23418,1.5712,85.17,-0.2212,0.0797,0.301,1137.8962,0.195151,-367.150387,-367.142067,-367.141123,-367.182922,33.488,-2063.7522267091,-2078.0845322691,-2090.532428302,-1914.8048079421
gdb_89020,CC1CC1[NH2+]CC([O-])=O,3.33663,0.89236,0.85853,5.2484,75.66,-0.2465,0.0211,0.2676,1437.6025,0.170748,-440.301198,-440.29172,-440.290776,-440.336597,34.607,-1885.3784008961,-1897.2056905281,-1908.467594551,-1751.087082333
gdb_73073,OC12COC1C2NC=O,2.59249,1.49771,1.21416,2.1997,64.91,-0.2436,0.0169,0.2605,1038.948,0.123442,-474.987614,-474.979271,-474.978327,-475.021176,30.579,-1552.6110057051,-1561.595679567,-1570.48559957,-1443.652852981
gdb_48652,O=CC12CC1(CO2)C#N,2.58726,1.38648,1.13333,3.4133,69.98,-0.2726,-0.0615,0.2111,1072.5557,0.099663,-436.657782,-436.649923,-436.648979,-436.690568,28.449,-1482.6569298941,-1490.1688401331,-1497.872768126,-1386.8388156301
gdb_125580,CC1=NNC(=N)C(O)=N1,3.13295,1.46084,1.00246,1.7125,74.9,-0.2156,-0.048,0.1677,1123.7764,0.114222,-450.151288,-450.143441,-450.142497,-450.183692,29.677,-1482.514485351,-1490.921223424,-1499.218147422,-1379.102884678
gdb_17314,CC1C2C3NC3C12O,2.7071,2.45498,1.70936,1.0837,67.48,-0.2062,0.0716,0.2778,824.4044,0.141189,-363.759153,-363.751564,-363.75062,-363.790725,29.461,-1586.1068086161,-1596.453804517,-1605.937348034,-1472.1681169591
gdb_54836,CC12[NH2+]CC1C2C([O-])=O,2.72367,1.35307,1.20069,6.6605,72.38,-0.238,0.0247,0.2627,1107.7759,0.148448,-439.083558,-439.07548,-439.074536,-439.116188,30.982,-1749.1499620501,-1760.0786587941,-1770.1545708071,-1626.4920328381
gdb_67730,CC12C=CC3(O)C1CC23,2.94952,1.85916,1.33282,1.3319,79.26,-0.2215,0.0046,0.226,984.1102,0.158957,-385.835501,-385.827851,-385.826907,-385.866775,31.966,-1878.7719861441,-1890.8590645021,-1901.52797252,-1749.1418044331
gdb_93432,CC1CCC(=N)OC1=O,2.84934,1.3989,0.98364,3.291,74.46,-0.2722,-0.0163,0.2559,1188.0829,0.148247,-439.149645,-439.141224,-439.140279,-439.183268,31.444,-1790.6201493331,-1801.3336104901,-1811.4088949941,-1668.5853365581
gdb_11045,CC1OCC2(O)CC12,4.11471,1.70356,1.43494,1.5656,67.55,-0.2466,0.0722,0.3187,914.5152,0.153666,-384.932306,-384.924694,-384.92375,-384.963648,29.818,-1706.690193074,-1717.911309012,-1727.987848534,-1585.973776708
gdb_45662,O=C1CC=C2CN3C2C13,3.08402,1.79519,1.42917,2.6684,75.64,-0.2337,-0.0415,0.1921,912.5936,0.125644,-400.674258,-400.667614,-400.66667,-400.705223,26.94,-1629.3290010271,-1639.3810676981,-1648.270987701,-1519.253254774
gdb_22731,ON=C1CC2(CN2)C1O,3.18216,1.12225,0.92083,2.1462,73.71,-0.2473,-0.0107,0.2366,1257.4526,0.134319,-455.04543,-455.036545,-455.035601,-455.079514,32.955,-1576.6201275541,-1586.153244282,-1595.63616029,-1461.2519703951
gdb_121559,C(CC#CCC=O)CO,6.89041,0.39623,0.39257,3.3596,83.05,-0.2457,-0.0266,0.2191,2682.0184,0.155549,-423.003115,-422.992052,-422.991108,-423.043303,36.533,-1847.2754269071,-1857.2201895391,-1867.889097557,-1722.98283675
gdb_88679,CC1CC1C1OC1(C)C,3.15805,0.9369,0.85686,1.6979,87.53,-0.2488,0.0871,0.3358,1507.3077,0.203134,-388.273531,-388.263159,-388.262215,-388.309203,38.581,-2152.954513586,-2166.887723422,-2179.92861546,-1999.3421929131
gdb_39748,C1CC11C2OCC3C2N13,3.17448,1.74859,1.55595,0.4713,74.42,-0.2331,0.0841,0.3172,920.608,0.149492,-401.880558,-401.873831,-401.872887,-401.911393,27.838,-1758.4414878131,-1770.218576725,-1780.294488738,-1634.913203618
gdb_107483,CCC12NC1CC21CO1,2.06105,1.78299,1.2392,1.4441,79.08,-0.2289,0.0763,0.3052,1105.3274,0.170397,-403.083628,-403.075025,-403.074081,-403.116727,33.192,-1885.527120529,-1897.904108045,-1909.166012068,-1750.0485549381
gdb_131835,c1[nH]c(=O)n(n1)CCO,3.10796,1.27358,0.94458,3.4527,67.15,-0.2289,0.0012,0.2302,1185.5179,0.126287,-471.241231,-471.233109,-471.232164,-471.274738,29.697,-1550.882845919,-1560.005571761,-1568.894864255,-1441.529990034
gdb_56228,CC(=O)CCOC(=O)C,4.96495,0.62648,0.56401,4.3526,73.62,-0.2524,-0.0182,0.2342,1936.1344,0.154694,-460.22687,-460.215836,-460.214892,-460.266194,36.232,-1851.0078504391,-1860.9701833231,-1871.6390913411,-1725.917068834
gdb_55446,NC(=O)C1COCC=C1,3.48432,1.10104,0.99015,3.2814,74.33,-0.2364,0.0072,0.2437,1231.8375,0.148557,-439.11992,-439.111179,-439.110234,-439.154257,32.062,-1771.967444308,-1782.480102585,-1792.555387089,-1650.380672959
gdb_51368,O=CCN1C2C3NC3C12,4.37514,0.98131,0.90687,4.949,72.76,-0.2129,-0.0124,0.2005,1278.9711,0.134029,-417.889781,-417.881716,-417.880772,-417.924083,30.01,-1615.6248319761,-1625.673133593,-1635.156049601,-1500.6494954511
gdb_51827,N=C1OCCC1NC=O,3.05758,1.21835,0.90865,2.3554,70.77,-0.2547,0.0119,0.2666,1231.2124,0.137779,-455.193243,-455.18504,-455.184096,-455.226758,29.969,-1669.374115371,-1679.335193237,-1688.818109245,-1553.648905591
gdb_50453,C1CN(C(=O)C1=O)C=O,3.12761,1.38486,0.97445,6.6226,65.08,-0.2494,-0.0932,0.1562,1116.2289,0.100455,-473.886694,-473.878638,-473.877694,-473.920235,28.053,-1489.625417339,-1497.013080796,-1504.717008789,-1394.025048698
gdb_16415,OC1C=CC2CC1C2,3.45458,2.15288,1.7662,1.6766,71.64,-0.2409,0.0076,0.2485,808.8486,0.156521,-347.796065,-347.78948,-347.788536,-347.826324,27.23,-1757.873592168,-1769.739787358,-1779.81632688,-1636.7336072271
gdb_6372,CCC(=O)NC(C)C,4.36301,0.95609,0.93389,3.3235,76.93,-0.2395,0.0384,0.2779,1394.9958,0.186699,-366.315288,-366.304958,-366.304014,-366.352289,36.156,-1934.401286503,-1946.582491211,-1958.438018748,-1797.127417663
gdb_62257,CC(COCC=O)C=O,4.38974,0.60236,0.54618,2.5604,73.94,-0.2589,-0.0316,0.2274,1938.3742,0.154141,-460.168563,-460.157794,-460.15685,-460.206448,35.6,-1814.4196831761,-1824.5483059451,-1835.217213963,-1688.4259161201
gdb_7389,CC(O)C(O)CCO,3.73593,1.00352,0.83493,1.352,67.72,-0.2508,0.0686,0.3194,1378.1195,0.173956,-423.267491,-423.257134,-423.25619,-423.302842,36.808,-1780.0033245621,-1791.2784062741,-1802.540937806,-1648.175606333
gdb_86883,CC1CC(NC1C)C#N,2.73098,1.19551,0.99824,3.239,82.54,-0.2388,0.0324,0.2712,1277.1265,0.183893,-383.296647,-383.28738,-383.286436,-383.33091,35.026,-2006.927521705,-2019.776395989,-2031.631296017,-1865.4418124571
gdb_65483,CC1(CC2(CC2)O1)C#N,3.15377,1.21981,1.03791,4.1958,77.03,-0.2514,0.0106,0.262,1198.7751,0.145886,-401.933068,-401.924333,-401.923388,-401.966727,32.998,-1791.3919854031,-1801.9090362431,-1811.984320747,-1669.6357866241
gdb_105387,CC1NC1(CO)CC=O,2.98834,1.03897,0.88025,3.2838,76.77,-0.2448,-0.0205,0.2243,1366.9843,0.168396,-440.262826,-440.252625,-440.251681,-440.298298,36.53,-1861.2996255481,-1872.6732261731,-1883.935130196,-1727.054115142
gdb_23671,c1cnc(cc1F)O,4.02734,1.81765,1.2524,0.7288,59.17,-0.2444,-0.021,0.2234,856.3824,0.085481,-422.696556,-422.690613,-422.689669,-422.726638,23.08,-1314.276184906,-1321.212669392,-1327.731232884,-1232.661109348
gdb_38038,C1CC2=CC3OC3C2O1,3.38641,1.65959,1.33392,2.438,72.66,-0.2433,-0.0118,0.2316,962.1918,0.138172,-421.801899,-421.795139,-421.794195,-421.833205,26.801,-1721.3531958771,-1732.2210242481,-1741.703940256,-1604.8580325541
gdb_5985,CCC(C)(C)CCO,3.73901,0.97411,0.9485,1.2979,81.51,-0.2606,0.0725,0.3331,1386.268,0.220706,-351.410659,-351.399741,-351.398797,-351.446658,39.637,-2142.5089987721,-2156.9875139291,-2170.622029481,-1984.8580301751
gdb_97545,CCC#CC(C)(C)C=O,2.81715,0.7449,0.71402,2.8075,89.77,-0.2404,-0.0234,0.217,1754.6917,0.178373,-387.087289,-387.075971,-387.075027,-387.124944,39.418,-2036.4286023221,-2047.9910831561,-2059.845983184,-1897.4315937681
gdb_120527,OCCC1CC(C1)C#N,5.00636,0.65081,0.62933,3.5525,80.24,-0.2727,0.0326,0.3053,1766.9228,0.170763,-403.150165,-403.140542,-403.139598,-403.18574,34.455,-1927.2796868621,-1939.016615198,-1950.278519221,-1793.3548335551
gdb_82813,CC12CC3OC(C1O)C23,2.39543,1.96846,1.5198,2.2001,73.79,-0.2421,0.0659,0.308,953.1588,0.15992,-422.982314,-422.974823,-422.973878,-423.013769,30.578,-1834.222612198,-1846.4088369781,-1857.0771174871,-1704.4499859441
gdb_89592,CC1CC2(CC#C)NC12,4.22209,0.92442,0.88894,1.7602,85.19,-0.2262,0.0466,0.2728,1394.5867,0.169676,-365.938041,-365.928897,-365.927953,-365.972094,34.922,-1930.8458205091,-1942.8839531651,-1954.145857188,-1796.2219221761
gdb_98354,CCC(=O)C(C)OC=O,2.38291,0.99848,0.74112,1.5122,73.98,-0.2585,-0.029,0.2295,1526.9372,0.154909,-460.210993,-460.200381,-460.199437,-460.248505,36.115,-1841.0448900461,-1851.2720317281,-1861.940939746,-1714.8170621331
gdb_36468,C#CCC1COC1C#C,2.90465,1.08104,0.84577,1.465,80.08,-0.2546,0.0138,0.2684,1334.808,0.133222,-384.595383,-384.586127,-384.585182,-384.630545,33.448,-1728.4383999961,-1737.740593412,-1747.222881911,-1614.618935049
gdb_69718,OC12CC1C1C2NC1=O,3.937,1.33124,1.21884,3.5487,68.02,-0.2372,0.0238,0.2609,1015.8712,0.124482,-437.854082,-437.84666,-437.845716,-437.885713,29.447,-1605.4943266801,-1615.0575638401,-1623.947483843,-1495.5804777491
gdb_45045,O=C1CC2CC2C11CC1,2.49938,1.79347,1.25227,2.8037,79.53,-0.2392,-0.0147,0.2245,1041.5677,0.160379,-385.903592,-385.895963,-385.895019,-385.935678,30.591,-1921.4997014631,-1933.5999575101,-1944.268865528,-1792.37905706
gdb_25322,C#Cc1c(cco1)C=O,2.28283,1.59589,0.93926,2.6488,79.21,-0.2388,-0.0684,0.1704,1141.2508,0.088387,-419.435483,-419.427823,-419.426879,-419.467942,28.052,-1492.109097961,-1498.857957256,-1505.968889244,-1403.0793760591
gdb_127956,CN=C1NN=NC(O)=N1,3.18005,1.36572,0.96107,1.1484,71.26,-0.2378,-0.0842,0.1536,1148.265,0.102117,-466.171379,-466.163521,-466.162577,-466.204403,28.173,-1346.517597326,-1354.028252547,-1361.73218054,-1249.8724262
gdb_32539,CCc1c[nH]ccc1=O,2.81626,1.40878,1.0099,6.1054,82.37,-0.2126,-0.0098,0.2028,1186.5701,0.149786,-402.017869,-402.009605,-402.008661,-402.050769,31.495,-1844.6053761121,-1855.4179836911,-1865.493895704,-1722.372898002
gdb_123576,C1C2CC3=NNC=C3C12,3.92909,1.55507,1.21994,1.8603,77.84,-0.219,0.0239,0.2429,1000.1062,0.140649,-380.884954,-380.878487,-380.877543,-380.915547,26.838,-1749.271698796,-1760.323387304,-1769.806303312,-1632.2249550621
gdb_51597,O=COC1CC1CC#N,4.04986,0.75312,0.69389,3.936,70.87,-0.2915,-0.0134,0.2781,1559.4944,0.12277,-437.901678,-437.892632,-437.891688,-437.937133,31.097,-1635.3612450441,-1643.905407588,-1652.795327591,-1527.8469905291
gdb_55739,CC(=O)CC12CC(C1)C2,3.90344,1.01836,0.93877,2.493,83.51,-0.242,-0.0103,0.2317,1344.1589,0.181641,-387.067577,-387.058645,-387.057701,-387.102518,33.54,-2024.0591449141,-2037.118862222,-2048.97376225,-1883.359076934
gdb_49168,O=CC1=CC2CC1C=C2,3.58963,1.3519,1.24286,3.3899,79.54,-0.2385,-0.0596,0.1788,1040.7319,0.138066,-384.696106,-384.689264,-384.68832,-384.727436,27.585,-1791.642989003,-1802.459989145,-1811.942905153,-1675.4189095681
gdb_132320,OC1=CC(F)=CC(=N)O1,2.07797,1.74341,0.94802,3.0509,67.52,-0.2105,-0.0338,0.1767,1106.3378,0.088542,-497.887921,-497.880612,-497.879668,-497.919767,28.116,-1393.8355409801,-1400.8034009161,-1407.9143329041,-1303.9442492211
gdb_6771,CCCCOC(=O)C,7.02246,0.70961,0.65759,1.9997,73.14,-0.2646,0.0203,0.2849,1737.1595,0.174494,-386.191656,-386.18146,-386.180516,-386.228541,34.198,-1869.0920323101,-1880.4687704801,-1891.731302012,-1738.4829365591
gdb_25749,CC(=O)c1c(ocn1)N,2.80708,1.55574,1.00778,2.6637,71.52,-0.214,-0.025,0.189,1108.8754,0.112508,-454.011294,-454.002948,-454.002004,-454.044607,30.359,-1555.5421002441,-1563.6363388351,-1571.9332628331,-1453.061095418
gdb_8236,CC(C)N=C1CCO1,4.08937,1.29976,1.2783,2.0981,74.47,-0.2428,0.0282,0.271,1079.974,0.164818,-365.063925,-365.055271,-365.054327,-365.09732,31.43,-1777.01136165,-1788.467165954,-1799.136701481,-1650.845657128
gdb_124319,CC(=O)Cn1ncnn1,4.76213,1.00158,0.98422,4.5654,67.47,-0.2693,-0.0347,0.2346,1227.3518,0.112304,-450.126254,-450.117916,-450.116972,-450.161037,28.293,-1466.805425045,-1474.904056199,-1483.200980197,-1364.886668283
gdb_22406,CCOC1CC(C1)=NO,6.50421,0.64358,0.61111,1.3829,81.58,-0.2415,0.0071,0.2486,1832.4955,0.168203,-440.22762,-440.217723,-440.216779,-440.263339,35.669,-1839.2075436941,-1850.771907055,-1862.033811078,-1705.1170280111
gdb_73788,CC1=C(C(=O)COC1)C,2.0674,1.7835,0.99596,3.5685,80.75,-0.2309,-0.0483,0.1826,1192.3304,0.158015,-423.062739,-423.053425,-423.052481,-423.097252,33.558,-1884.6900235231,-1895.7322993961,-1906.401207414,-1756.8363197911
gdb_8873,CCN(C)C(=O)C=O,3.37838,1.48223,1.1348,2.661,67.4,-0.2487,-0.0725,0.1762,1064.636,0.140119,-401.030529,-401.021201,-401.020257,-401.065417,31.58,-1619.721838237,-1628.9769684781,-1638.460511995,-1507.607942752
gdb_26818,Cc1cc(oc1C)C=O,3.36044,1.12588,0.85225,4.6198,83.66,-0.2299,-0.0516,0.1783,1328.1577,0.134418,-421.886848,-421.877769,-421.876825,-421.921291,31.92,-1774.6594579181,-1784.0720929181,-1793.555008926,-1660.1327903281
gdb_70345,CC12CC1OC1CN2C1,2.73182,1.86988,1.54603,0.3185,77.62,-0.2078,0.0883,0.2961,953.6805,0.172717,-403.088503,-403.081259,-403.080315,-403.119494,30.651,-1888.5862269041,-1901.815999151,-1913.077903174,-1751.784872341
gdb_47359,O=C1CC(CCN1)C#N,3.09175,1.15251,0.87049,4.5902,73.63,-0.2556,0.007,0.2625,1263.4963,0.138676,-418.073069,-418.064939,-418.063995,-418.106198,30.133,-1730.639701568,-1740.6472151,-1750.130131108,-1614.928296986
gdb_130371,C(=Nc1[nH]c(=O)[nH]n1)N,7.06197,0.83388,0.74934,6.4556,71.91,-0.1973,-0.017,0.1802,1411.0086,0.102826,-466.241127,-466.232714,-466.23177,-466.274501,30.045,-1390.285095058,-1397.447482784,-1405.151410777,-1293.859552082
gdb_130263,C(=O)c1c(c(no1)N)N,3.41941,1.25432,0.92034,6.4137,71.31,-0.2327,-0.0644,0.1683,1173.6578,0.101327,-470.000745,-469.99251,-469.991566,-470.033501,30.234,-1400.318336459,-1407.593048296,-1415.296976289,-1303.865183087
gdb_116999,CCNC(=O)C#CC=O,4.40726,0.59093,0.55153,3.7695,81.15,-0.2694,-0.0803,0.1891,1967.7992,0.121641,-437.89063,-437.880314,-437.87937,-437.929128,33.691,-1628.428525612,-1636.175751726,-1645.065671729,-1522.823780984
gdb_14050,C1CCC2(C1)CCO2,4.17888,1.61593,1.51251,1.5243,73.99,-0.2357,0.0778,0.3135,942.3588,0.178888,-349.008301,-349.000703,-348.999758,-349.041033,28.787,-1890.7109723781,-1903.7186064391,-1914.980510462,-1757.7518554221
gdb_62921,CC1(O)C2CC=CC1O2,2.67776,1.6721,1.54464,2.7113,74.93,-0.2319,0.0026,0.2345,969.2767,0.159117,-423.007675,-422.99973,-422.998786,-423.039338,32.257,-1850.1368679471,-1862.038203641,-1872.707111659,-1720.494763565
gdb_84922,OC1C=CCOC2CC12,2.30843,1.92649,1.37777,2.3787,75.89,-0.2434,0.0088,0.2522,996.4343,0.161061,-423.002056,-422.994498,-422.993554,-423.033628,30.916,-1846.610894876,-1858.755076553,-1869.423984571,-1716.9116871751
gdb_121541,CCOCC#CC1CO1,5.4275,0.4945,0.46915,1.8976,84.54,-0.2539,0.0162,0.2701,2335.1671,0.156235,-422.957962,-422.947668,-422.946724,-422.995702,34.788,-1818.9415130301,-1829.3688300831,-1840.037738101,-1693.112780841
gdb_34052,N#CC12CN1CCOC2,3.14372,1.3649,1.17534,4.1079,73.15,-0.2504,0.0131,0.2635,1071.9202,0.137924,-417.986335,-417.978724,-417.97778,-418.018493,29.133,-1676.213335962,-1686.546526665,-1696.029442673,-1559.892620141
gdb_18233,O=CC1OCC2OC12,4.44415,1.70124,1.40014,3.5036,57.63,-0.254,-0.0325,0.2214,856.3091,0.106411,-419.657894,-419.651032,-419.650088,-419.689686,24.567,-1398.5035804311,-1406.640489634,-1414.345045136,-1304.555442987
gdb_127257,Cn1cc(c(n1)C=O)N,2.38101,1.44012,0.90338,6.0585,78.13,-0.2131,-0.038,0.1751,1237.7127,0.124598,-434.09024,-434.081324,-434.080379,-434.124663,31.501,-1592.810487263,-1601.435598468,-1610.324890962,-1484.288453294
gdb_111293,COC1C2CC2(O)C1C,2.99108,1.22283,1.0324,2.2144,79.03,-0.2337,0.0742,0.3079,1240.2705,0.180632,-424.184177,-424.174542,-424.173598,-424.218327,36.144,-1960.550841551,-1973.1687925231,-1985.023692551,-1819.09839028
gdb_52511,CC#CC(=O)C(C)(C)C,2.74037,0.94403,0.83562,3.3686,89.37,-0.2474,-0.044,0.2034,1523.5355,0.177824,-387.097598,-387.086087,-387.085143,-387.136717,40.062,-2042.8975926031,-2054.3389642001,-2066.193864228,-1904.819257225
gdb_2404,CC1C2OC1C2=O,6.74336,2.11183,1.9926,2.929,54.56,-0.2583,-0.0126,0.2457,666.8934,0.100798,-344.392695,-344.38661,-344.385666,-344.422425,22.702,-1272.612724851,-1280.348655803,-1287.460842809,-1186.753805926
gdb_99436,CNC(C#C)C#CC#N,3.21407,0.74657,0.62308,5.3296,86.4,-0.2558,-0.0489,0.2069,1706.3371,0.110702,-379.599128,-379.589435,-379.588491,-379.634439,33.71,-1570.255931276,-1577.506170262,-1585.80309426,-1469.540736776
gdb_62254,CC(CCNC=O)C=O,3.6839,0.64124,0.58903,1.9293,78.29,-0.2496,-0.0252,0.2244,1856.4887,0.168591,-440.323444,-440.312705,-440.311761,-440.362102,36.28,-1899.33796611,-1910.373966893,-1921.635870916,-1767.091699378
gdb_69904,OC12CC1C1OC21C=O,3.02516,1.51451,1.16241,3.5398,66.6,-0.2433,-0.0432,0.2001,1024.3441,0.109828,-457.677471,-457.669656,-457.668712,-457.70971,29.809,-1506.9402731761,-1515.368346555,-1523.665270553,-1404.14551385
gdb_116990,CCOC(=N)C#CC#N,4.70657,0.61329,0.54628,3.7901,85.5,-0.2867,-0.0835,0.2032,1919.957,0.111363,-416.799297,-416.789876,-416.788932,-416.834709,32.195,-1559.1879275341,-1566.6082214591,-1574.905145457,-1458.280087771
gdb_131585,c1c(onn1)C(=O)CO,4.66151,1.0117,0.83559,2.3247,63.07,-0.2819,-0.0928,0.1891,1254.8175,0.087236,-489.856699,-489.848553,-489.847609,-489.890361,28.056,-1322.1991135401,-1328.641120934,-1335.752052922,-1233.0520474551
gdb_85094,CC1CC(=O)C1(O)C#N,2.04328,1.53316,1.3285,3.7897,69.87,-0.2722,-0.059,0.2132,1061.9634,0.121625,-437.899194,-437.88997,-437.889026,-437.933345,33.085,-1633.8025126881,-1642.23497863,-1651.1248986331,-1525.469986437
gdb_106008,COC12C3C4C1CC2N34,3.33707,1.68918,1.46294,2.2622,73.96,-0.2115,0.0763,0.2878,945.0549,0.148376,-401.844902,-401.837806,-401.836862,-401.876374,28.426,-1736.0670269091,-1747.6125650001,-1757.688477013,-1612.938465947
gdb_55136,CC(=O)C1CC2CN1C2,3.28838,1.33675,1.18782,2.1199,78.51,-0.2373,-0.0163,0.2209,1119.2964,0.17222,-403.1339,-403.125805,-403.124861,-403.167281,31.193,-1917.073252977,-1929.7690150651,-1941.030919088,-1781.771644924
gdb_12344,CN1CC=CNC1=O,3.21401,2.29572,1.36184,3.0377,67.58,-0.2079,0.0151,0.223,877.4043,0.132311,-379.975206,-379.967393,-379.966449,-380.008529,27.815,-1573.077839249,-1582.395092881,-1591.285640393,-1466.615289818
gdb_101016,CCC(C)C1(CC)CO1,2.05257,1.13957,0.94822,1.6709,88.34,-0.2555,0.08,0.3355,1459.2124,0.226726,-389.483834,-389.472857,-389.471913,-389.520129,40.679,-2284.5789188991,-2299.9095912781,-2314.136475326,-2117.9865745611
gdb_110806,CCC1C2OC(C#C)C12,2.38535,1.36253,1.04649,1.6538,81.21,-0.2374,0.0187,0.2561,1219.8859,0.157514,-385.808313,-385.799406,-385.798461,-385.842133,33.637,-1861.711271452,-1873.009570997,-1883.677851506,-1733.678727655
gdb_43701,C1C(=O)CN1CCC#N,7.25244,0.63404,0.60837,1.698,74.92,-0.2514,-0.0375,0.2139,1723.6715,0.134652,-418.008353,-417.999475,-417.998531,-418.043057,31.418,-1690.029829124,-1699.5679659241,-1709.050881932,-1575.306751217
gdb_42413,C1CC(C1)NC(=N)C#N,4.42518,0.79385,0.74094,3.2721,81.67,-0.2457,-0.0404,0.2053,1540.653,0.148526,-398.134076,-398.125019,-398.124075,-398.169434,32.61,-1756.651204636,-1766.965570069,-1777.041482082,-1635.600953482
gdb_52853,CC#CC1(CCCC1)O,2.3289,1.11316,0.94891,1.7931,86.4,-0.2434,0.0404,0.2838,1392.2459,0.181639,-387.083674,-387.073444,-387.0725,-387.120868,36.5,-2034.160157287,-2046.4053679131,-2058.260267941,-1894.873867084
gdb_81753,CC1C2OC2(C#C)C1O,3.36729,1.25051,1.07525,1.8385,76.42,-0.2491,0.0127,0.2618,1150.3654,0.133432,-421.753414,-421.744641,-421.743697,-421.786593,33.308,-1690.9284220121,-1700.533074766,-1710.015990774,-1575.608583046
gdb_74651,CC1=CC2C3CC2C1C3,3.65107,1.49743,1.37872,0.2852,87.24,-0.2176,0.0267,0.2443,1037.2486,0.186068,-349.956214,-349.949221,-349.948277,-349.987157,29.848,-2090.85371291,-2105.1307976781,-2116.985697706,-1947.9008876201
gdb_88737,CC1OC1C1CC1C=O,3.175,0.914,0.87207,2.7937,77.26,-0.2521,-0.024,0.2281,1402.8395,0.157088,-423.001294,-422.992135,-422.991191,-423.036284,33.398,-1846.132733018,-1857.2722727861,-1867.941180804,-1718.5783510791
gdb_120622,CCC1(C)CC1CCO,3.06881,0.73107,0.66129,1.258,90.22,-0.2571,0.0815,0.3387,1831.7275,0.226926,-389.48282,-389.471527,-389.470582,-389.519703,41.187,-2283.9426247731,-2299.0750043081,-2313.301260847,-2117.7192557271
gdb_85516,CC1CC(=N)OC2CC12,2.4805,1.58798,1.08318,3.2037,80.43,-0.2415,0.0285,0.27,1151.9133,0.172592,-403.158009,-403.149878,-403.148933,-403.190593,32.163,-1932.201867458,-1944.875039222,-1956.136315736,-1796.400134732
gdb_21167,CNc1c(nn[nH]1)O,3.35857,1.88672,1.29028,3.5378,60.44,-0.2087,0.0049,0.2136,910.1918,0.108635,-412.022649,-412.014984,-412.01404,-412.055506,27.141,-1305.640406048,-1313.272170506,-1320.976726008,-1211.640185357
gdb_67138,CC12C3CN1C(=O)C23O,2.1889,1.88081,1.51409,4.3668,69.37,-0.2362,-0.0018,0.2344,953.5542,0.123209,-437.833843,-437.825827,-437.824883,-437.866155,30.344,-1592.794172029,-1601.9846688431,-1610.874588846,-1483.307656727
gdb_126881,CCN=c1cncn[nH]1,4.11922,1.07409,0.914,1.8592,81.54,-0.2217,-0.0704,0.1514,1280.404,0.137835,-414.186604,-414.178439,-414.177495,-414.219808,30.105,-1641.008826044,-1650.993749252,-1660.47666526,-1524.984294471
gdb_75521,CC1=CCCCC(=O)C1,2.01544,1.6725,1.03862,2.6538,85.11,-0.2227,-0.0106,0.212,1217.1713,0.183428,-387.131474,-387.122667,-387.121723,-387.164915,33.864,-2064.1550874871,-2077.2932434201,-2089.148143448,-1922.5137560071
gdb_25252,c1nc2c(o1)C(=O)CC2,3.16553,1.69464,1.11894,2.3052,69.82,-0.2514,-0.0583,0.1931,999.011,0.103702,-436.742119,-436.735545,-436.734601,-436.773449,24.815,-1535.5791564271,-1543.897415731,-1551.601343724,-1438.8473890591
gdb_112106,COC1C=CCOC1=N,2.53638,1.51686,1.09865,2.3487,76.66,-0.2498,-0.0032,0.2467,1138.9509,0.147648,-439.081264,-439.072425,-439.071481,-439.116349,31.562,-1747.710456404,-1758.161618799,-1768.237530812,-1626.5930617871
gdb_122115,CCCOC(CC)C=O,2.11442,0.83106,0.62931,2.1795,84.2,-0.2417,-0.0283,0.2134,1855.3479,0.201808,-425.438096,-425.426601,-425.425657,-425.476341,39.473,-2119.544679408,-2132.772569128,-2145.813461166,-1967.29091572
gdb_60654,NC(=O)C(O)C1COC1,2.97115,1.12185,0.87601,3.2515,68.13,-0.2515,0.0086,0.26,1290.573,0.146864,-476.227293,-476.217886,-476.216942,-476.262761,33.441,-1702.669115402,-1712.763225176,-1722.8391371891,-1581.53603306
gdb_113536,CC1CCC11NC1CO,2.97196,1.0198,0.9257,2.348,82.51,-0.2416,0.0744,0.316,1385.359,0.194027,-404.312032,-404.302408,-404.301464,-404.347142,36.009,-2028.510066251,-2042.0234725661,-2054.471368599,-1880.9224594871
gdb_45901,C1C=CNC(=O)NC=N1,2.61415,1.66185,1.12148,1.8207,73.25,-0.234,-0.0173,0.2167,1050.462,0.127748,-434.100952,-434.093335,-434.092391,-434.133361,28.83,-1599.532363671,-1608.972609067,-1617.86252907,-1489.746526576
gdb_127227,Cc1cn(ncc1=O)C,3.07963,1.38837,0.96868,5.4458,81.71,-0.2203,-0.0345,0.1859,1192.6972,0.136458,-418.044035,-418.03539,-418.034446,-418.077856,31.086,-1712.420605262,-1722.1049516591,-1731.587867667,-1597.143436908
gdb_76175,CC1C(C)(N)C1(O)C#N,2.09354,1.44767,1.21041,6.1114,77.4,-0.2454,0.0257,0.271,1150.2805,0.157434,-419.206877,-419.19689,-419.195946,-419.240994,37.21,-1814.2628059261,-1824.8821407331,-1835.551048751,-1685.800418464
gdb_32075,Cc1cc(ncn1)CO,2.9446,1.26282,0.89358,2.4789,77.69,-0.2446,-0.03,0.2146,1268.5863,0.136522,-418.066455,-418.057695,-418.056751,-418.101022,30.959,-1726.4893570421,-1736.1015399041,-1745.5844559121,-1611.6803104021
gdb_58508,CC(C)C1(C)CN2CC12,2.54382,1.28131,1.18819,1.6837,87.76,-0.2276,0.0727,0.3004,1232.3951,0.216716,-368.374078,-368.364414,-368.36347,-368.40794,37.883,-2203.7777225141,-2219.0437614661,-2232.677649509,-2042.2920464181
gdb_27864,NC1=NC(O)=NC(=N)O1,2.12681,1.99954,1.03061,2.9572,65.59,-0.2345,-0.0256,0.2089,1052.7456,0.091293,-486.13437,-486.12676,-486.125816,-486.166731,28.105,-1335.56505524,-1342.342779949,-1349.453711937,-1245.24140978
gdb_66790,CC12C3C4C5C(C15)N2C34,3.01406,2.27873,1.84748,1.4508,76.34,-0.2256,0.0781,0.3037,824.4925,0.14992,-364.743557,-364.737444,-364.7365,-364.773512,26.752,-1809.1479800671,-1821.3109870141,-1831.386899027,-1685.3235116241
gdb_70111,CC12NC1C=CC2C#N,2.42135,1.67258,1.24361,5.2513,77.05,-0.2488,-0.01,0.2388,1041.9098,0.136895,-380.868319,-380.860386,-380.859442,-380.900677,30.459,-1738.833086581,-1748.9648468951,-1758.447762903,-1622.893896232
gdb_73183,OC12CCC1CC2C#C,2.47687,1.38672,1.27573,0.7276,81.08,-0.2402,0.0431,0.2833,1107.1003,0.157923,-385.831176,-385.822447,-385.821503,-385.864546,33.931,-1876.0580097191,-1887.468005866,-1898.136913884,-1747.7430868721
gdb_112366,CCC1NC(=O)OC1=N,2.43625,1.37429,0.92085,3.4981,70.74,-0.2733,-0.0029,0.2703,1245.4738,0.136597,-455.21722,-455.208596,-455.207652,-455.251173,31.358,-1684.419898664,-1694.116795241,-1703.599711249,-1568.969537826
gdb_75431,CC1=CCOC(=O)OC1,2.96079,1.3376,1.05,5.8516,71.46,-0.2724,-0.0228,0.2495,1153.9432,0.135841,-458.994767,-458.986413,-458.985468,-459.028196,30.579,-1705.7037489261,-1715.5707004421,-1725.0529889411,-1590.284763538
gdb_97662,CCC#CC1(C)OC1C,2.86624,0.80745,0.6844,1.994,89.9,-0.241,0.0368,0.2779,1749.1685,0.178953,-387.061892,-387.051039,-387.050095,-387.09877,38.469,-2020.4917562491,-2032.3460287681,-2044.200928796,-1881.0071732021
gdb_36441,N#CCC1OC2COC12,4.11278,1.06074,0.99577,4.9251,68.76,-0.2682,0.0311,0.2993,1189.1461,0.12458,-437.85028,-437.842575,-437.84163,-437.883354,28.201,-1603.108537462,-1612.494189575,-1621.383482069,-1494.100184018
gdb_53385,CC#CC1COC1(C)C,2.99526,0.92113,0.83848,1.8497,87.92,-0.2413,0.0456,0.2869,1510.8023,0.179323,-387.062934,-387.052272,-387.051328,-387.100628,37.663,-2021.145620627,-2033.1197473651,-2044.974647393,-1882.173084924
gdb_122208,CCC1(CCCO)CO1,3.25037,0.70486,0.64145,1.5843,82.13,-0.2596,0.0794,0.339,1831.4142,0.203688,-425.407466,-425.396677,-425.395733,-425.444452,38.737,-2100.3240787381,-2113.9949898121,-2127.0358818501,-1947.2802812191
gdb_70511,CC12CN1CC=CC2=O,2.35603,1.95149,1.25037,3.1277,78.89,-0.2323,-0.0518,0.1805,1023.8291,0.148191,-401.958474,-401.950519,-401.949574,-401.990693,30.908,-1807.3344790571,-1818.340986917,-1828.416271421,-1684.6746673181
gdb_41950,C1CC2CCOC(C2)O1,2.20838,1.97085,1.58856,2.423,76.21,-0.2463,0.0682,0.3145,974.1907,0.187385,-424.24325,-424.236061,-424.235117,-424.274592,29.711,-1997.6196807081,-2011.7725186941,-2023.627418722,-1854.405184165
gdb_1661,CN(C)C(=O)CO,4.84878,1.85396,1.3759,4.4338,58.89,-0.2478,0.0219,0.2698,868.5575,0.13534,-362.937857,-362.929354,-362.92841,-362.97126,28.767,-1465.417375137,-1474.30102005,-1483.192195071,-1361.498747192
gdb_51623,C1CC12CC(C2)OC=O,6.57411,0.70475,0.69416,4.0533,78.95,-0.2751,0.0101,0.2852,1629.4396,0.158233,-423.023441,-423.014718,-423.013774,-423.057941,32.154,-1860.030174841,-1871.443308533,-1882.112216551,-1732.1683134921
gdb_20599,Cc1c(c(n[nH]1)N)N,3.33915,1.98905,1.2667,1.6995,68.0,-0.1963,0.0395,0.2358,936.4765,0.132324,-376.121788,-376.113311,-376.112366,-376.154296,30.905,-1504.184253648,-1513.084213795,-1521.974133798,-1396.850094216
gdb_108631,CC1=C(NC(=O)C1)CO,2.13709,1.38856,0.87942,3.85,76.51,-0.2095,-0.0038,0.2057,1298.7152,0.147047,-439.136462,-439.127264,-439.12632,-439.170585,33.758,-1782.347698186,-1792.5735848501,-1802.6494968631,-1660.6266399111
gdb_107593,COC12CC1CCC2=O,2.62461,1.60494,1.15346,2.7507,75.74,-0.2282,-0.014,0.2142,1103.7154,0.15912,-423.035588,-423.027107,-423.026163,-423.068559,32.216,-1867.6525266641,-1879.2175175341,-1889.886425552,-1738.831204054
gdb_108701,CCC1=C2CCC2CC1,2.84445,1.21357,0.92591,0.2296,94.73,-0.2115,0.0284,0.2399,1364.7023,0.207045,-351.152919,-351.144008,-351.143064,-351.186756,34.449,-2213.945250841,-2228.7958788351,-2241.836770873,-2059.4374748251
gdb_105340,OCC1(CC2OC12)C#N,2.42574,1.50111,1.15444,1.8775,68.4,-0.2745,0.0142,0.2887,1072.0297,0.123555,-437.847719,-437.83944,-437.838495,-437.880776,30.664,-1601.5014869131,-1610.5269488601,-1619.4162413541,-1492.482465816
gdb_31665,CNc1cn(cc1O)C,2.69285,1.23782,0.89761,2.9213,80.77,-0.1818,0.0434,0.2252,1326.129,0.159624,-419.22142,-419.211844,-419.2109,-419.256512,34.662,-1823.388669313,-1834.265910319,-1844.934818337,-1695.538103126
gdb_119241,CCCC1(CC1)NC=O,2.04171,1.14823,0.87815,3.4436,83.15,-0.246,0.0297,0.2757,1447.1726,0.19299,-404.369482,-404.35925,-404.358306,-404.405395,37.255,-2064.5604583011,-2077.6923391441,-2090.140235177,-1917.4767412641
gdb_105990,CCC12C3C4C3C1(C)N24,2.73393,1.58876,1.21799,1.6974,82.08,-0.2061,0.0742,0.2803,1109.2537,0.1695,-365.906306,-365.897765,-365.89682,-365.93935,32.968,-1910.931822394,-1923.3483429771,-1934.609619491,-1775.6747674801
gdb_33394,C#CC(C#C)N1CCC1,2.30618,1.36055,1.01213,0.9112,83.49,-0.2245,0.023,0.2476,1224.7725,0.145428,-364.703909,-364.694673,-364.693729,-364.738094,34.267,-1784.2685032351,-1794.4717995751,-1804.547711588,-1663.0983978621
gdb_112186,COC1CC(=O)C1(C)C,2.50854,1.22636,1.0246,2.8416,79.88,-0.2346,-0.018,0.2166,1279.1403,0.178842,-424.232383,-424.222022,-424.221078,-424.267707,37.426,-1990.8005404051,-2002.962919843,-2014.817819871,-1850.0847847
gdb_46087,O=C1CNC(C=C1)C#N,4.51953,1.0375,0.89,1.7739,72.73,-0.2405,-0.0761,0.1644,1226.0734,0.114099,-416.83129,-416.823539,-416.822595,-416.864061,28.686,-1579.2638229711,-1587.732056926,-1596.028980924,-1476.698731939
gdb_42577,O=C1C2C3C4C(CC14)N23,3.03116,2.10246,1.64213,3.138,71.06,-0.24,-0.0201,0.2198,833.639,0.127094,-400.706863,-400.700944,-400.7,-400.736959,24.938,-1649.7889319721,-1660.2959426681,-1669.185862671,-1539.167880398
gdb_59487,CC(C)C1CN1CC#C,2.39838,1.14631,0.84928,1.4166,88.7,-0.2296,0.044,0.2736,1426.9924,0.191345,-367.147936,-367.137597,-367.136653,-367.183283,38.581,-2062.2142021501,-2075.2795670391,-2087.727463072,-1915.0313386911
gdb_104823,CCC1(CO)COC1=O,1.87303,1.51858,1.27918,3.2364,70.46,-0.2701,0.0066,0.2766,1137.9056,0.158169,-460.187876,-460.178319,-460.177375,-460.222503,34.329,-1826.5387644931,-1837.42792817,-1848.096836188,-1698.500573115
gdb_99719,CCN(C(=N)C)C(=O)C,1.84255,1.67549,0.9557,1.442,82.43,-0.2435,-0.0071,0.2364,1288.7759,0.181333,-420.452699,-420.442447,-420.441503,-420.488311,37.481,-1968.17570341,-1980.4058538201,-1992.260753848,-1827.280480131
gdb_120296,CC12CCN1C2CCO,3.37117,0.90918,0.83107,0.3149,82.57,-0.2222,0.0773,0.2995,1485.6892,0.193584,-404.301367,-404.291674,-404.29073,-404.336122,36.142,-2021.8176827661,-2035.2877909601,-2047.735686993,-1874.007310307
gdb_11256,CN1CC(N=C1)C#N,5.21023,1.35641,1.17903,5.9645,67.65,-0.2337,0.0047,0.2384,1001.2383,0.120418,-358.860774,-358.853223,-358.852279,-358.893058,26.588,-1489.34241078,-1497.935519026,-1506.233070533,-1388.861277137
gdb_66037,NC1(CCC1C#N)C#N,2.3188,1.38607,1.12442,3.9995,73.97,-0.2836,-0.0083,0.2753,1120.9058,0.125183,-396.940448,-396.931827,-396.930883,-396.973749,31.741,-1635.490511898,-1644.3013657671,-1653.19128577,-1526.520436503
gdb_124733,CC([NH3+])C1=N[N-]C(O)=N1,3.87384,1.08099,0.8711,4.4103,70.2,-0.2256,0.0163,0.2419,1295.0641,0.13828,-451.35698,-451.348408,-451.347464,-451.390295,32.065,-1611.245446665,-1620.9743462011,-1630.4572622091,-1495.0345449191
gdb_53375,CC#CC1CC(C)CO1,3.71663,0.77384,0.72186,1.5981,88.16,-0.2366,0.0457,0.2823,1690.0995,0.181569,-387.07776,-387.067629,-387.066684,-387.115543,35.624,-2030.4490690611,-2042.7564030781,-2054.610675597,-1891.5323816591
gdb_50528,O=CC1CCC1C1CC1,2.23863,1.27402,0.89925,2.8932,83.46,-0.242,-0.0185,0.2235,1343.1026,0.182061,-387.073869,-387.0648,-387.063856,-387.108693,33.597,-2028.0074315421,-2040.981180117,-2052.836080145,-1887.2339450091
gdb_100990,CC(CO)C1(O)CCC1,2.51652,1.07944,1.02196,1.7165,81.29,-0.2546,0.0672,0.3219,1342.3292,0.203924,-425.413088,-425.402701,-425.401757,-425.448041,39.199,-2103.8519343361,-2117.775104028,-2130.815996066,-1949.53241102
gdb_73117,OC12CCC1NC(=O)C2,2.8074,1.4484,1.21499,3.4097,71.6,-0.2393,0.0341,0.2734,1066.503,0.148574,-439.12255,-439.114501,-439.113557,-439.155502,31.337,-1773.617792978,-1784.564687483,-1794.640599496,-1651.161921664
gdb_10584,OC1CC1(C#N)C#N,2.71124,1.93819,1.34361,4.2004,60.87,-0.2919,-0.0158,0.2761,882.5769,0.083065,-377.521268,-377.5137,-377.512756,-377.553181,26.96,-1288.9128986351,-1294.829680996,-1301.348244488,-1208.3074850581
gdb_7891,CC1N=C(C)OC1=O,3.51036,1.87394,1.31146,2.1839,62.56,-0.2663,-0.019,0.2472,925.1884,0.118328,-399.868176,-399.860526,-399.859582,-399.900154,27.539,-1518.186489474,-1526.717474329,-1535.015025836,-1417.617504571
gdb_42123,C1COCCOCC#C1,2.37589,1.65567,1.06779,2.0707,78.59,-0.2415,0.0217,0.2633,1134.616,0.160288,-422.970117,-422.961768,-422.960824,-423.002766,31.856,-1826.5688849251,-1838.216706983,-1848.885615001,-1697.545504417
gdb_9939,NC1(C#N)C(O)C1O,3.4717,1.53617,1.46406,2.755,59.2,-0.2624,0.0046,0.267,891.4673,0.106946,-415.837648,-415.829805,-415.828861,-415.869524,29.161,-1350.425723378,-1357.946418743,-1365.650974245,-1256.170106524
gdb_36636,N#CCOC1=NCCN1,6.44487,0.78364,0.7105,4.3259,71.86,-0.2328,0.004,0.2368,1514.5473,0.126032,-434.086107,-434.077746,-434.076802,-434.120406,29.416,-1590.216992566,-1599.190371266,-1608.080291269,-1481.617147481
gdb_104125,CCC1(C)OCC(=N)O1,2.40519,1.38919,1.2169,2.289,76.17,-0.2649,0.0246,0.2895,1159.2827,0.16968,-440.319247,-440.309932,-440.308988,-440.353385,34.738,-1896.7043108371,-1908.633884436,-1919.895788459,-1761.6217034251
gdb_14355,C1C2CC11C=CCN21,4.30893,2.26333,1.97196,1.209,73.62,-0.2064,0.0101,0.2165,743.0687,0.144384,-326.632765,-326.627038,-326.626094,-326.662065,24.795,-1643.4730538871,-1654.9890990551,-1664.472642572,-1528.364685454
gdb_71742,CC12CN3C4C3C1CC24,2.80816,2.17599,1.66517,1.7036,80.03,-0.2341,0.0892,0.3233,892.5919,0.174655,-365.989997,-365.983495,-365.982551,-366.020296,28.324,-1963.448678113,-1977.1446895471,-1988.40659357,-1826.469110994
gdb_7728,C1COC(=O)NC1=O,3.62999,1.96988,1.32429,3.0627,55.59,-0.2757,-0.0245,0.2512,849.9871,0.097672,-435.823855,-435.817333,-435.816389,-435.854875,23.948,-1354.0414302361,-1361.5025122461,-1368.6140717431,-1265.986229811
gdb_76068,CC1C(C#C)C1C(N)=O,2.26933,1.35444,1.11268,3.2936,79.35,-0.2392,0.0133,0.2525,1169.5073,0.14605,-401.940747,-401.93122,-401.930275,-401.975076,35.61,-1796.2106270141,-1806.2306907261,-1816.30597523,-1674.8748592651
gdb_33318,N#CC#CC1C2CN1C2,7.0917,0.7261,0.71244,5.3332,86.77,-0.2543,-0.0542,0.2001,1532.5008,0.11403,-379.570221,-379.562796,-379.561852,-379.602834,27.686,-1552.116528613,-1560.7899580111,-1569.086882009,-1449.708314831
gdb_12926,COC1C2CCC12C,3.31887,1.67979,1.39112,1.0143,75.77,-0.235,0.0901,0.3251,1000.8202,0.176329,-348.969186,-348.960697,-348.959753,-349.001841,31.69,-1866.165957843,-1878.614481385,-1889.877012917,-1733.158522694
gdb_36841,C(C1CO1)C12CN(C1)C2,4.2968,0.98535,0.94347,3.0782,79.3,-0.2251,0.0811,0.3062,1310.4924,0.171814,-403.041978,-403.033977,-403.033033,-403.07554,30.625,-1859.391370679,-1872.146118613,-1883.408022636,-1724.203341755
gdb_47564,O=C1CNCC2CC2O1,2.53767,1.73808,1.19078,2.6609,71.7,-0.2286,-0.0115,0.2172,1043.1977,0.149521,-439.082914,-439.075202,-439.074258,-439.115312,29.964,-1748.7458462541,-1759.904211292,-1769.980123305,-1625.9423349541
gdb_83588,OC1C2CCC1OCC2,2.48045,1.65441,1.55204,0.0959,76.29,-0.2362,0.0715,0.3078,999.2244,0.186229,-424.243765,-424.236235,-424.235291,-424.275139,31.288,-1997.9428478431,-2011.8817052601,-2023.736605288,-1854.7484315881
gdb_30678,CC(CO)C1=CNC=C1,3.72186,0.94765,0.81912,2.518,81.41,-0.2015,0.0491,0.2506,1421.6818,0.171574,-403.181798,-403.172439,-403.171494,-403.216547,34.855,-1947.1296790591,-1959.032269771,-1970.293546285,-1812.686503318
gdb_106140,CC12OC3CC1C23CO,2.48785,1.60433,1.26303,2.6056,75.61,-0.22,0.06,0.2801,1070.2063,0.158259,-422.957538,-422.948914,-422.94797,-422.990755,32.572,-1818.6754492141,-1830.1507062971,-1840.819614315,-1690.008493818
gdb_99012,C(C(=O)NC(=O)CO)N,5.28875,0.702,0.62655,4.0034,67.8,-0.2519,-0.0354,0.2165,1713.2529,0.134255,-492.322625,-492.312354,-492.31141,-492.359607,34.726,-1613.886632046,-1622.549393791,-1632.032309799,-1500.080972297
gdb_25698,CC#Cc1c[nH]cc1N,3.53581,0.97019,0.76572,1.7313,89.76,-0.1789,0.026,0.2049,1466.8273,0.136585,-380.885755,-380.876355,-380.875411,-380.920845,33.99,-1749.7743335051,-1758.9855381161,-1768.468454124,-1635.5494977441
gdb_53805,C1CC1(C(=O)C(=O)N)O,2.95766,1.33379,1.01077,2.4626,67.94,-0.2396,-0.0732,0.1664,1152.407,0.122845,-475.057488,-475.048731,-475.047787,-475.091283,32.953,-1596.457569571,-1605.182454707,-1614.07237471,-1487.645626444
gdb_85066,CC1OC(=O)C(O)C1O,2.38755,1.59406,1.21693,1.878,63.69,-0.2654,-0.0099,0.2555,1048.7451,0.135467,-496.139164,-496.130432,-496.129488,-496.172449,32.536,-1659.6383132361,-1669.267438841,-1678.750354849,-1543.87294288
gdb_80028,OC1C2C=CC1C21CC1,3.20185,1.51069,1.30282,1.4817,79.75,-0.2334,0.0024,0.2358,1031.1578,0.160275,-385.83593,-385.828591,-385.827646,-385.867166,30.836,-1879.0411875051,-1891.3234211621,-1901.991701671,-1749.3871604521
gdb_128508,COc1c([nH]nn1)CO,2.95207,1.22771,0.88272,4.2502,68.74,-0.2156,0.0046,0.2201,1266.0746,0.124574,-471.1836,-471.174675,-471.173731,-471.218245,30.87,-1514.7188747401,-1523.337710855,-1532.227630858,-1406.0801240971
gdb_52438,C(CC#N)COCC=O,10.4959,0.42399,0.4117,2.9651,74.96,-0.2658,-0.0363,0.2295,2450.4399,0.144347,-439.095778,-439.085338,-439.084394,-439.133497,34.104,-1756.8181220301,-1766.264642516,-1776.340554529,-1637.353586119
gdb_41323,C1OC2CC3N=COC123,3.40875,1.77145,1.38772,0.7942,67.64,-0.2492,0.0052,0.2545,909.2987,0.126435,-437.856711,-437.850234,-437.84929,-437.887583,25.75,-1607.1440478411,-1617.3002810061,-1626.190201009,-1496.753919579
gdb_1985,CC(=O)CN1CC1,5.76194,1.58148,1.44439,2.5562,61.56,-0.2389,-0.0104,0.2285,876.144,0.13489,-325.760915,-325.753121,-325.752176,-325.793848,27.085,-1491.0605304221,-1500.389706725,-1509.280254237,-1387.102996919
gdb_52605,CC#CC(C)(C)C(=O)N,2.53631,1.03148,0.87575,3.8213,84.61,-0.2331,0.0364,0.2696,1434.9092,0.167534,-403.172827,-403.161476,-403.160531,-403.210668,39.812,-1941.5002958201,-1952.1528886041,-1963.414165118,-1808.9973779071
gdb_68027,CC12CC(O)(C1)C1CN21,2.65226,1.75901,1.34403,1.9667,78.16,-0.2275,0.0722,0.2997,1018.9621,0.171519,-403.096866,-403.0891,-403.088156,-403.128278,32.623,-1893.834084671,-1906.73629722,-1917.998201243,-1757.2969113971
gdb_115767,CCC1CCC1OC=O,2.61022,0.95562,0.7545,3.8835,80.93,-0.2762,0.01,0.2862,1546.1753,0.181328,-424.24572,-424.23603,-424.235086,-424.281329,34.778,-1999.1696279381,-2011.7530659151,-2023.6079659431,-1858.6327122981
gdb_87553,OC1CC11N2CC2C1=O,2.65871,1.63063,1.19883,1.9607,70.54,-0.2421,-0.0281,0.2141,1022.6621,0.123128,-437.827932,-437.819985,-437.819041,-437.86042,30.126,-1589.08496633,-1598.318761265,-1607.208681268,-1479.708892612
gdb_104602,[NH3+]CC1(CC([O-])=O)CO1,2.79672,1.18071,0.94837,10.4299,72.1,-0.1935,0.0052,0.1988,1245.302,0.144964,-476.155268,-476.14642,-476.145475,-476.189205,33.045,-1657.4727796771,-1667.9176669821,-1677.9929514861,-1535.3789810561
gdb_61260,CC(CC#N)C1CCO1,3.57749,0.88227,0.76401,4.8409,79.63,-0.2597,0.0379,0.2975,1497.2807,0.17034,-403.153356,-403.143789,-403.142845,-403.188715,34.071,-1929.282068081,-1941.0541369211,-1952.316040944,-1795.22167283
gdb_98656,CC1CC(O1)C(=O)CO,3.93345,0.89028,0.79076,3.586,72.51,-0.2522,-0.0306,0.2217,1470.4033,0.156797,-460.161757,-460.152182,-460.151238,-460.19769,34.112,-1810.1488569221,-1821.026725437,-1831.695633455,-1682.9301922981
gdb_32247,COc1ccccc1O,2.62113,1.5574,0.98305,2.5577,79.62,-0.2031,0.0118,0.2149,1166.0707,0.137358,-421.888615,-421.880643,-421.879698,-421.921144,30.746,-1775.7682663211,-1785.8755537841,-1795.357842283,-1660.0405465051
gdb_75965,CN1C(=N)COCC1=O,2.14998,1.96449,1.06519,2.4888,72.01,-0.2534,-0.0179,0.2355,1088.4208,0.137493,-455.185472,-455.177207,-455.176263,-455.218635,30.362,-1664.497742932,-1674.41991524,-1683.902831248,-1548.551649984
gdb_22106,CCC(=O)CC(=NO)C,2.72547,0.88736,0.77906,1.9093,79.67,-0.2347,-0.0243,0.2104,1551.4387,0.16695,-440.276202,-440.265295,-440.264351,-440.313695,37.942,-1869.6931859321,-1880.623765203,-1891.885669226,-1736.715871215
gdb_103339,CCC1(O)C2CC1N2C,3.47797,1.17702,1.05169,2.1264,83.48,-0.227,0.0933,0.3203,1261.0943,0.19341,-404.274724,-404.265688,-404.264743,-404.308119,35.685,-2005.0989604791,-2018.9813420861,-2031.42861061,-1856.43517578
gdb_36936,C(C1CO1)C1CCCC1,4.17427,0.84713,0.74648,1.6424,85.71,-0.2617,0.0838,0.3455,1580.0156,0.207003,-388.287795,-388.278597,-388.277652,-388.323296,34.003,-2161.9053019621,-2176.575207364,-2189.615471893,-2008.18567725
gdb_4360,Cc1ncnc(n1)O,4.05907,1.99375,1.34812,2.0282,61.26,-0.2722,-0.0436,0.2286,852.0217,0.097567,-394.858142,-394.851372,-394.850428,-394.890202,24.083,-1351.357574243,-1358.6630340211,-1365.774593518,-1263.850816684
gdb_99663,CCC(C#C)C1CCO1,2.62,1.16312,0.94951,1.4573,83.95,-0.2432,0.0526,0.2958,1344.2814,0.180765,-387.042341,-387.032429,-387.031485,-387.077644,36.048,-2008.2233277901,-2020.6680862781,-2032.522986306,-1867.7504180681
gdb_49200,O=CC1=NC2CCC2O1,4.2316,1.18385,1.05177,3.3846,71.46,-0.259,-0.0741,0.1849,1134.2346,0.125147,-437.894597,-437.887177,-437.886233,-437.927204,27.441,-1630.917853815,-1640.4823459931,-1649.372265996,-1521.616453668
gdb_76469,OC1C(O)C11C2CC1C2,2.92557,1.43662,1.19997,1.6244,76.46,-0.2246,0.0509,0.2756,1086.5995,0.159274,-422.934483,-422.926416,-422.925472,-422.966899,31.934,-1804.2082292191,-1816.033008815,-1826.701916833,-1675.038639114
gdb_19756,CC1C2CC3C(C2)N13,3.54835,2.23268,2.15307,1.5629,72.96,-0.2339,0.0918,0.3257,771.3355,0.169258,-327.93096,-327.924719,-327.923775,-327.960849,26.246,-1830.2504802281,-1843.2210912581,-1853.890626785,-1702.1407528241
gdb_88231,CC1NC1C#CC1CO1,3.84907,0.72509,0.66767,1.9696,84.48,-0.241,0.0161,0.2571,1702.9591,0.146354,-401.866117,-401.856798,-401.855854,-401.902308,32.984,-1749.379630344,-1759.5302159281,-1769.606127941,-1629.212284353
gdb_113301,CCC1(CC1CO)C#C,2.4637,1.01513,0.82578,1.7097,86.41,-0.2401,0.0511,0.2912,1473.3108,0.179571,-387.040753,-387.030158,-387.029214,-387.07647,38.763,-2007.2268434981,-2019.2430133391,-2031.097913367,-1867.013722502
gdb_96683,CN=C(C)OCC1CN1,4.04441,0.73119,0.65267,1.5736,83.32,-0.241,0.032,0.273,1774.1108,0.180718,-420.382881,-420.37228,-420.371336,-420.420505,36.4,-1924.364280048,-1936.375429817,-1948.230329845,-1784.731604877
gdb_3168,C1CC2(CC2)C=C1,5.52406,2.28332,1.90741,0.156,70.45,-0.2177,0.03,0.2477,725.5603,0.15001,-272.584377,-272.578022,-272.577078,-272.614577,24.898,-1665.561370687,-1676.683340203,-1686.167511229,-1553.767504792
gdb_34238,N#CC12CC3CC1OC23,3.35916,1.58786,1.36759,4.4752,72.73,-0.2668,0.0135,0.2803,947.5176,0.126873,-400.721089,-400.714627,-400.713682,-400.751889,26.296,-1658.715875006,-1668.8821483151,-1677.771440809,-1548.536589768
gdb_117426,CCOC(=O)NCC#C,4.26345,0.68176,0.63753,2.1902,76.22,-0.2567,0.0337,0.2905,1787.6206,0.145077,-439.094599,-439.084197,-439.083253,-439.132079,35.744,-1756.0782889191,-1765.548654747,-1775.62456676,-1636.463778357
gdb_105718,CNC1(CCC=C1)C#N,2.37802,1.41224,1.17835,3.2229,81.43,-0.2451,-0.0046,0.2405,1154.1549,0.160202,-382.083533,-382.074585,-382.073641,-382.117321,33.219,-1873.539188593,-1884.8111327601,-1895.480040778,-1745.126374342
gdb_26187,CC([NH3+])C1=CC([O-])=CO1,3.60443,0.56716,0.55438,7.8499,95.7,-0.1827,-0.1038,0.0789,2084.9076,0.141326,-439.058129,-439.046411,-439.045467,-439.098896,38.397,-1733.1930356891,-1741.8375996731,-1751.913511686,-1615.6411472101
gdb_68475,OC12CC(C1)OCC=C2,2.80984,1.68401,1.28631,1.8955,75.94,-0.2398,0.0062,0.246,1014.8,0.160144,-423.004992,-422.997344,-422.996399,-423.0365,31.419,-1848.4532613001,-1860.540967167,-1871.209247676,-1718.713893023
gdb_75666,CC1C(=O)N2CC12C#N,2.85207,1.3418,1.11999,3.5653,71.15,-0.2722,-0.0427,0.2294,1091.6708,0.111871,-416.800743,-416.79259,-416.791646,-416.833584,29.804,-1560.0953055481,-1568.311280885,-1576.608204883,-1457.574140146
gdb_62659,CC1(O)C2C3NC2C13O,2.68599,1.60917,1.46641,3.2675,71.4,-0.2203,0.0642,0.2846,983.7929,0.146159,-438.985373,-438.977078,-438.976133,-439.017463,32.883,-1687.537990885,-1698.330518176,-1708.40580268,-1564.5412068131
gdb_1367,C(C#N)C(=O)C#N,8.97408,1.46004,1.26545,2.5898,49.53,-0.3277,-0.1151,0.2126,825.6378,0.053602,-338.257996,-338.25117,-338.250226,-338.289512,22.051,-1027.898020049,-1031.614128347,-1036.354331333,-969.541565576
gdb_59471,CC(C)C1OC1C1CN1,2.92142,1.01929,0.97311,1.6939,82.19,-0.244,0.0865,0.3305,1380.217,0.193346,-404.307413,-404.297635,-404.296691,-404.342499,36.112,-2025.6116021801,-2039.0283721091,-2051.476268142,-1878.0089352
gdb_16462,CC12CCN3C1CC23,3.10167,2.75337,1.79877,1.5931,74.76,-0.2267,0.0926,0.3193,798.2364,0.167768,-327.875043,-327.868488,-327.867544,-327.905189,27.209,-1795.162059475,-1807.9356326791,-1818.605168206,-1667.2136018841
gdb_35641,C#CC1CN=CNC=N1,2.33777,1.6661,1.43101,2.8644,76.35,-0.2382,-0.0159,0.2223,986.676,0.126016,-396.898645,-396.890712,-396.889768,-396.931196,30.04,-1609.258753171,-1618.5013332321,-1627.391253235,-1499.818046026
gdb_74164,CC1=CC(=O)CC1C#N,2.69806,1.29923,0.94298,3.3601,77.42,-0.2546,-0.0612,0.1934,1204.3179,0.12411,-400.80905,-400.800614,-400.79967,-400.842691,30.54,-1713.9121941551,-1722.839764698,-1731.729684701,-1605.515661986
gdb_97594,OCC#CC(O)C1CO1,3.45934,0.72631,0.6483,1.2392,73.65,-0.261,0.025,0.286,1710.2815,0.133707,-458.890115,-458.880336,-458.879392,-458.926603,34.016,-1640.0336770581,-1649.0064282491,-1658.489344257,-1526.5342417011
gdb_56604,OC(C#C)C(O)C1CN1,3.14625,0.9339,0.92879,1.9295,73.84,-0.2554,0.0355,0.2908,1351.0066,0.145469,-439.005515,-438.995794,-438.994849,-439.040308,35.675,-1700.1772771631,-1710.0749766201,-1720.150261124,-1578.8766499181
gdb_1915,CC1CC2(C)OC12,6.02812,2.05723,1.8213,1.8176,64.3,-0.2433,0.0925,0.3357,762.781,0.147372,-309.693538,-309.686393,-309.685449,-309.724128,27.121,-1597.385027873,-1608.0106377701,-1617.494808796,-1485.5798668161
gdb_57734,CC(O)(COC=N)C=O,3.23343,0.85635,0.79098,1.0599,71.34,-0.2622,-0.0368,0.2254,1477.157,0.143341,-476.222952,-476.212385,-476.211441,-476.260185,36.057,-1699.9450988331,-1709.311298167,-1719.38721018,-1579.919569876
gdb_107525,COC12CC1OC2C#C,2.22204,1.5734,1.11889,2.2095,74.39,-0.2357,0.0151,0.2508,1122.6444,0.132903,-421.724568,-421.715725,-421.714781,-421.758274,32.699,-1672.827297398,-1682.3880245221,-1691.87094053,-1557.838155675
gdb_75509,CC1=CCOC2CCC12,2.352,1.75376,1.11196,1.2583,85.02,-0.2309,0.0256,0.2565,1146.1237,0.183895,-387.092897,-387.084695,-387.08375,-387.125465,32.263,-2039.947672794,-2053.4654716721,-2065.319744191,-1897.7585259571
gdb_21402,N=C1NC(=NO1)C#N,7.21548,1.39178,1.16673,1.8013,57.47,-0.2568,-0.08,0.1768,905.9751,0.06132,-409.631512,-409.62507,-409.624126,-409.662279,23.081,-1060.883658143,-1065.728655132,-1071.061226614,-992.313867186
gdb_61995,CC(NCC(N)=O)C#N,4.06037,0.79477,0.7654,7.1263,73.19,-0.2425,0.0134,0.256,1499.7627,0.146495,-435.301949,-435.291668,-435.290724,-435.338374,36.046,-1725.31717023,-1734.862837138,-1744.938749151,-1604.680447507
gdb_14455,CC12OC3C1CCC23,3.35938,2.25979,1.947,1.9992,70.64,-0.2219,0.0812,0.3031,789.8469,0.154909,-347.76041,-347.753727,-347.752783,-347.790854,26.987,-1735.499758773,-1747.304458081,-1757.380997603,-1614.475862997
gdb_41732,C1CC23COCC2C3O1,3.73507,1.40925,1.218,1.9606,74.13,-0.2301,0.0877,0.3178,1053.6127,0.162249,-423.01539,-423.008311,-423.007367,-423.046682,28.403,-1854.9780998821,-1867.42285837,-1878.091766388,-1725.103189661
gdb_92159,CC12C3CC(CC1O)C23,2.20382,1.99205,1.49017,1.3164,81.27,-0.2474,0.0766,0.3241,1003.7923,0.18405,-387.074267,-387.066308,-387.065364,-387.106056,32.63,-2028.2571801241,-2041.9274636891,-2053.782363717,-1885.5792037761
gdb_101909,OCC(O)COCC=O,6.74156,0.52555,0.50113,0.8548,69.89,-0.2648,-0.0378,0.227,2091.2252,0.155227,-497.28296,-497.272204,-497.27126,-497.320609,36.366,-1749.5289774861,-1759.665130363,-1770.334038381,-1623.1310946341
gdb_73831,CC1=C(C)C2NC2(C)C1,2.66059,1.36122,1.02976,1.4153,89.73,-0.212,0.0282,0.2402,1270.0874,0.193444,-367.218932,-367.209439,-367.208495,-367.252531,36.428,-2106.764831114,-2120.361068617,-2132.80896465,-1958.485081923
gdb_13789,CCC1CC1C(N)=O,3.87597,1.22583,1.11494,3.316,73.11,-0.2437,0.0293,0.273,1152.9753,0.165071,-365.096042,-365.086954,-365.08601,-365.129966,33.068,-1797.1650682031,-1808.3485336011,-1819.018069128,-1671.3313159421
gdb_73269,CC12CCC1OCOC2,2.41427,1.66036,1.46532,1.0863,77.28,-0.2364,0.0869,0.3234,1036.323,0.18379,-424.21779,-424.209505,-424.208561,-424.250402,32.42,-1981.6433015681,-1995.10838969,-2006.963289718,-1839.2257414551
gdb_29540,[O-]C1=COC2=C1C[NH2+]C2,3.10805,1.53102,1.05278,13.1824,79.59,-0.1153,-0.0198,0.0955,1081.0301,0.126623,-437.810259,-437.802855,-437.801911,-437.842322,28.254,-1577.994999773,-1587.569532095,-1596.459452098,-1468.35223473
gdb_62516,CC1(C)C(C#N)N1C=O,2.08588,1.51382,1.12574,5.8946,75.35,-0.2697,-0.017,0.2527,1144.1464,0.133394,-418.020024,-418.010529,-418.009585,-418.054213,33.759,-1697.353486663,-1706.5044504101,-1715.9873664181,-1582.3072416211
gdb_49103,C1CNC(=C1C=O)C#N,2.04102,1.6028,0.91094,5.0863,80.57,-0.2343,-0.0809,0.1534,1197.2637,0.113764,-416.845652,-416.837495,-416.836551,-416.878787,29.231,-1588.276107229,-1596.48957253,-1604.786496528,-1485.939429473
gdb_69282,OC12CC1C(=O)OCC2,2.70425,1.56127,1.15818,5.0242,68.34,-0.2552,0.0048,0.26,1054.334,0.136427,-458.985676,-458.977801,-458.976857,-459.018224,30.397,-1699.9990646071,-1710.166592934,-1719.649508942,-1584.02724379
gdb_64135,CC1(C)COC(O1)C#N,2.97651,1.30278,1.15287,3.9508,71.29,-0.2861,0.0144,0.3005,1127.5497,0.146429,-439.103019,-439.094078,-439.093134,-439.137022,32.946,-1761.3619146991,-1771.7490711761,-1781.8249831891,-1639.565555344
gdb_129885,c1c(nnn1C2CC2)N,4.61648,1.03488,0.90796,4.2102,76.94,-0.2064,0.0066,0.213,1283.7391,0.137743,-414.166191,-414.158148,-414.157203,-414.199418,30.315,-1628.199484827,-1638.260964133,-1647.743252632,-1512.189385961
gdb_111537,OCC1C2OC3(CC3)C12,3.44348,1.14583,1.05504,1.9905,75.62,-0.2321,0.0682,0.3003,1205.6918,0.15842,-422.953625,-422.945208,-422.944264,-422.986935,32.461,-1816.220006497,-1827.825157943,-1838.494065961,-1687.6114094381
gdb_47778,O=C1NCCNC1C#C,2.72724,1.45053,1.00161,4.092,75.48,-0.2336,0.0241,0.2576,1157.3528,0.137462,-417.996692,-417.988401,-417.987457,-418.029782,31.436,-1682.712446675,-1692.6189312581,-1702.101847266,-1566.976569242
gdb_38304,C1C2OC1C1CC2C=C1,2.89551,1.9608,1.95446,1.5253,76.61,-0.2135,0.0105,0.224,846.1086,0.163975,-385.852359,-385.846489,-385.845544,-385.882079,26.634,-1889.350532866,-1902.554577244,-1913.222857753,-1758.745202169
gdb_81660,CC1C2CC(=O)CC1O2,2.41113,1.61534,1.46157,2.577,73.85,-0.2408,-0.0178,0.223,1009.8416,0.15989,-423.043235,-423.035375,-423.034431,-423.075605,30.832,-1872.4510879871,-1884.4057619461,-1895.074669964,-1743.2526324681
gdb_94245,CC1CCC1(C=O)C#C,1.95603,1.45721,1.28933,2.2271,82.39,-0.249,-0.0318,0.2172,1143.5525,0.156464,-385.859668,-385.850127,-385.849183,-385.893969,35.336,-1893.9369961471,-1904.8374549861,-1915.506363004,-1766.2062841791
gdb_15278,C#CC1OC1CC#N,4.96432,1.1539,1.01389,4.792,65.03,-0.2823,-0.0021,0.2802,1091.4261,0.093544,-361.414855,-361.407036,-361.406091,-361.447761,27.539,-1370.741954762,-1377.390412617,-1384.501344605,-1284.382283655
gdb_74665,NC1=NC2C3CC3C2O1,3.65244,1.48841,1.41906,1.319,71.46,-0.2204,0.0577,0.2782,964.4373,0.139052,-417.999023,-417.992146,-417.991202,-418.030044,28.256,-1684.175170154,-1694.968952463,-1704.451868471,-1567.1409766
gdb_107899,CCC12CN3C1C2C3=O,3.52604,1.22157,1.14447,4.6262,75.56,-0.2412,0.0023,0.2435,1140.0899,0.147541,-401.904872,-401.896927,-401.895982,-401.937605,30.362,-1773.698741639,-1784.7115245891,-1794.786809093,-1651.3614695261
gdb_133012,CN=C1OC(F)=CN=C1,2.76558,1.4472,0.95569,1.2651,72.04,-0.229,-0.0667,0.1623,1138.8178,0.099831,-477.982934,-477.975048,-477.974104,-478.016272,28.087,-1441.186115102,-1448.680455089,-1456.384383082,-1345.4935026381
gdb_31973,CNc1cnc([nH]1)CO,3.19462,1.02906,0.82586,3.0461,76.62,-0.1944,0.0284,0.2228,1397.4675,0.1491,-435.288233,-435.278992,-435.278048,-435.323534,32.947,-1716.710256786,-1726.9085330541,-1736.984445067,-1595.368213947
gdb_58777,CC(C)C12CC1(O)CO2,2.5198,1.27693,1.21506,1.9811,78.89,-0.2264,0.0719,0.2983,1190.6823,0.180114,-424.186931,-424.177253,-424.176309,-424.221197,36.613,-1962.2790013371,-1974.8699694221,-1986.72486945,-1820.8993411101
gdb_121904,CC(C)C(C)CCCO,3.29111,0.61297,0.54318,1.361,93.24,-0.2615,0.081,0.3425,2135.6895,0.249516,-390.69891,-390.686667,-390.685723,-390.737764,43.969,-2419.1984246691,-2435.5117761421,-2450.9246522,-2240.8409140901
gdb_75712,CC12CCN1C(=O)C2O,2.26393,1.75502,1.36433,2.4917,71.58,-0.241,-0.0143,0.2267,1018.5281,0.146934,-439.074301,-439.065727,-439.064783,-439.107259,32.222,-1743.341111237,-1753.958563517,-1764.03447553,-1620.889004977
gdb_26194,CC(O)C1=NC(C)=CN1,3.51221,1.08068,0.87953,3.9302,79.12,-0.2181,0.0287,0.2468,1353.554,0.159324,-419.260044,-419.250691,-419.249747,-419.294738,34.374,-1847.625576929,-1858.6427524421,-1869.31166046,-1719.52526216
gdb_33708,C#CC12C=CC3OC1C23,3.94522,1.50472,1.26609,1.1019,77.15,-0.2204,-0.0102,0.2102,969.533,0.112121,-383.406585,-383.39971,-383.398765,-383.437525,28.22,-1610.3085757281,-1619.3277625851,-1627.624059074,-1507.2107295551
gdb_2963,C1CN1C(=O)C#N,5.07601,2.21178,1.6113,4.6527,53.87,-0.2885,-0.0696,0.2189,712.4545,0.078321,-339.431197,-339.424648,-339.423704,-339.462075,22.117,-1136.240586444,-1141.907620223,-1147.833815219,-1064.1128194571
gdb_86194,CC1C(O)CC(O)C1O,2.38718,1.38916,1.14573,3.7043,73.36,-0.2499,0.0523,0.3022,1159.8835,0.181978,-461.366987,-461.357237,-461.356293,-461.401085,37.144,-1938.5899090781,-1951.135069006,-1962.989969034,-1796.8488036671
gdb_122531,CCOCC1CC1OC,4.29976,0.62612,0.59422,0.9002,84.85,-0.2418,0.0912,0.333,1994.1859,0.203091,-425.391832,-425.380956,-425.380011,-425.429095,38.091,-2090.5136030321,-2104.1299208231,-2117.170185352,-1937.643625506
gdb_124397,CC(C#C)C1=NC=NO1,3.28974,1.17724,1.06505,1.7283,71.87,-0.2786,-0.0293,0.2493,1156.7935,0.111898,-416.775911,-416.767599,-416.766655,-416.809945,29.693,-1544.5130020601,-1552.6292034661,-1560.9261274641,-1442.7404548951
gdb_112054,CCC1N=CNC1=NC,2.67355,1.22682,0.88397,3.0818,84.04,-0.2251,-0.0044,0.2207,1358.8278,0.170892,-399.357716,-399.348027,-399.347083,-399.392737,34.555,-1896.644697482,-1908.339582715,-1919.601486738,-1762.012014023
gdb_64802,CC1(CC1)OC(=N)C#N,3.47062,1.01143,0.94971,3.1454,75.65,-0.2868,-0.0535,0.2332,1288.6825,0.134306,-418.006025,-417.996971,-417.996026,-418.040088,33.14,-1688.5689881721,-1697.996683388,-1707.478971887,-1573.4436769961
gdb_14758,COCCNCC#N,4.88181,0.78298,0.70023,4.8273,70.69,-0.2448,0.0262,0.271,1577.0161,0.153057,-381.107862,-381.098474,-381.09753,-381.143123,31.694,-1655.978053239,-1666.0840856841,-1676.160625206,-1537.360654478
gdb_77031,CC1C(C=O)N1CC#C,2.52647,1.25134,1.05354,1.8676,79.95,-0.2365,-0.0386,0.1978,1211.7947,0.144396,-401.88618,-401.8766,-401.875656,-401.92086,34.737,-1761.9693434111,-1771.956149146,-1782.032061159,-1640.8538313211
gdb_94041,CC1CCC(CC#C)O1,3.12969,0.98423,0.79403,1.8529,84.86,-0.2483,0.0561,0.3044,1481.8269,0.181489,-387.074475,-387.064871,-387.063927,-387.10983,35.556,-2028.3877019961,-2041.0257332561,-2052.880633284,-1887.9474227421
gdb_64969,CC1(CN1)C(=O)CC#C,3.50975,1.00689,0.84768,3.1587,78.79,-0.2412,-0.019,0.2222,1371.1804,0.144428,-401.906204,-401.896477,-401.895533,-401.941513,35.355,-1774.534583627,-1784.4291455391,-1794.505057552,-1653.813774698
gdb_24327,c1cncc2c1coc2,4.10134,1.61374,1.15808,1.974,77.76,-0.21,-0.0563,0.1537,965.3475,0.105072,-399.606524,-399.600587,-399.599643,-399.636706,24.111,-1587.167926335,-1595.886536381,-1603.590464374,-1489.9718023071
gdb_4791,CNc1nc(co1)O,6.81795,1.32485,1.12231,2.5641,60.82,-0.1876,0.0388,0.2264,1009.103,0.108005,-415.887704,-415.880084,-415.87914,-415.919682,27.502,-1381.836313882,-1389.496943754,-1397.201499256,-1287.644702946
gdb_5077,Cc1c[nH]c(c1N)C,3.25692,1.91449,1.23141,1.2159,76.04,-0.1844,0.0552,0.2396,996.9258,0.154062,-344.027033,-344.017998,-344.017054,-344.060503,32.586,-1741.932981041,-1752.261151672,-1762.337691194,-1622.447737333
gdb_111336,COC1C2CC2C11CO1,2.42489,1.54273,1.12383,2.0138,76.03,-0.2526,0.0748,0.3274,1139.5021,0.158103,-422.958268,-422.949809,-422.948865,-422.991534,31.9,-1819.133530784,-1830.7123268521,-1841.38123487,-1690.4973233291
gdb_94662,OC1CCC1COC=N,3.75502,0.77336,0.68475,2.6201,78.08,-0.2611,0.0212,0.2823,1644.5034,0.170112,-440.262517,-440.252796,-440.251851,-440.298626,34.502,-1861.1057252671,-1872.780530212,-1884.041806726,-1727.2599380941
gdb_25743,Cc1c(nc[nH]1)C(=O)C,2.61962,1.53592,0.97995,4.6549,77.96,-0.2306,-0.026,0.2046,1173.5779,0.136122,-418.085632,-418.076773,-418.075829,-418.119675,31.72,-1738.523097135,-1748.073156606,-1757.556072614,-1623.385235779
gdb_47506,C1CC12CC(=O)COC2,2.73723,1.42302,1.08435,2.8107,75.67,-0.2306,-0.0207,0.2099,1143.3889,0.159767,-423.033048,-423.025003,-423.024059,-423.065811,31.222,-1866.0586538041,-1877.8972385981,-1888.566146616,-1737.106809322
gdb_28142,c1c2c([nH]c1O)C=CC2,4.9942,1.22408,0.98909,1.1272,80.3,-0.1602,0.01,0.1702,1136.681,0.126182,-400.787173,-400.779708,-400.778764,-400.818688,29.517,-1700.184179762,-1709.721061544,-1718.610981547,-1590.453563459
gdb_111384,OCC1C2CN2C1C#N,2.23985,1.67517,1.15302,3.0989,71.3,-0.2568,-0.0019,0.255,1070.5757,0.13661,-417.960741,-417.95244,-417.951495,-417.993817,30.862,-1660.152870616,-1670.053080109,-1679.535368608,-1544.408208057
gdb_11854,CCC1CC2(C1)CC2,5.61077,1.05656,1.00106,0.2114,83.22,-0.2594,0.0888,0.3482,1280.5524,0.200133,-313.053212,-313.044577,-313.043633,-313.086554,33.015,-2055.226261926,-2069.3609021511,-2081.809425693,-1909.53498736
gdb_109737,CCC1C(C)N1C(N)=O,2.07948,1.47111,1.0198,3.2315,80.16,-0.2377,0.0438,0.2815,1260.7911,0.18186,-420.431777,-420.421695,-420.420751,-420.46659,37.303,-1955.0469601121,-1967.3837870521,-1979.23868708,-1813.6503571421
gdb_80507,CC1NC2C(O)C12C#N,2.29985,1.46724,1.23769,4.5244,74.21,-0.2518,0.0106,0.2624,1083.1597,0.136401,-417.974281,-417.965973,-417.965029,-418.006947,31.76,-1668.6493424761,-1678.5451594061,-1688.028075414,-1552.647401227
gdb_74402,CC1=CC2(O)CC1(C)C2,2.69559,1.49404,1.14564,1.5668,83.93,-0.2155,0.0204,0.2359,1150.329,0.181089,-387.071497,-387.062495,-387.061551,-387.104252,35.869,-2026.5189801941,-2039.5347718721,-2051.3896719,-1884.44717754
gdb_39956,C1OC11CC2(CO2)C=C1,4.31943,1.1346,1.0275,0.3892,76.15,-0.245,-0.0084,0.2366,1168.1448,0.135463,-421.793676,-421.786105,-421.78516,-421.826422,29.438,-1716.1931893701,-1726.5521079421,-1736.034396441,-1600.6016390071
gdb_5057,c1cncc(=O)nc1,3.57416,2.37579,1.6242,3.6673,65.06,-0.2496,-0.0864,0.1633,747.5576,0.085428,-377.544267,-377.538161,-377.537217,-377.574558,22.606,-1303.344978126,-1310.1791786451,-1316.697742137,-1221.7217449511
gdb_50960,N=COC(CC#C)C=O,1.82104,1.30622,0.79132,2.8168,73.71,-0.2621,-0.0484,0.2137,1377.1231,0.120073,-437.849199,-437.839365,-437.838421,-437.885192,33.728,-1602.430200233,-1610.479885685,-1619.369805688,-1495.2535455601
gdb_47496,C1CC(=O)NC2(C1)CC2,2.72036,1.41113,1.04801,3.8221,80.32,-0.2281,0.0342,0.2622,1182.1374,0.173098,-403.189404,-403.18129,-403.180346,-403.22215,32.189,-1951.9025125131,-1964.58635193,-1975.848255953,-1816.202436245
gdb_75619,CC1C(=O)C(C)C11CO1,2.05853,1.67376,1.08059,1.6886,75.62,-0.2386,-0.0257,0.2129,1162.1803,0.156439,-423.017793,-423.008438,-423.007494,-423.052023,34.214,-1856.4860040091,-1867.502552013,-1878.171460031,-1728.4547152301
gdb_117713,CC(C)(CCO)CCO,3.11732,0.67531,0.64029,2.5975,85.61,-0.2602,0.0702,0.3304,1863.6808,0.225858,-426.618127,-426.60602,-426.605076,-426.656774,43.174,-2232.1731322731,-2246.7940919731,-2261.020976021,-2066.800665431
gdb_106735,COC12CC1(O)C=CC2,2.55967,1.59947,1.19873,2.3308,76.18,-0.2257,0.0171,0.2428,1089.1778,0.157796,-423.00343,-422.994597,-422.993653,-423.03661,33.704,-1847.473092242,-1858.8171999441,-1869.486107962,-1718.7829190131
gdb_11306,CC1COC(O1)C=O,5.00921,1.34315,1.20735,3.8842,61.52,-0.243,-0.0337,0.2092,1007.0763,0.129072,-420.882246,-420.874247,-420.873303,-420.915621,27.96,-1538.9438596851,-1548.144396643,-1557.0349441551,-1432.618107216
gdb_44094,O=C1NC23CCC2OC13,3.9293,1.45534,1.2079,4.5279,69.1,-0.2355,0.0037,0.2392,1004.321,0.125546,-437.85598,-437.849086,-437.848142,-437.887228,27.391,-1606.685338762,-1616.5799006741,-1625.469820677,-1496.531153884
gdb_94538,CC(C)(O)C1CCC1O,2.44981,1.35162,1.12645,2.9136,81.5,-0.2457,0.0582,0.3039,1223.4782,0.20404,-425.423155,-425.413103,-425.412159,-425.457278,39.16,-2110.1690674391,-2124.302452646,-2137.343344684,-1955.328711653
gdb_67683,OC12C3CC=C1COC23,2.23961,2.14486,1.65727,0.5713,73.46,-0.2239,-0.0254,0.1985,896.6419,0.13693,-421.758908,-421.751846,-421.750902,-421.789901,28.755,-1694.3759564581,-1705.054277111,-1714.537193119,-1577.6843828181
gdb_112155,CC1=CC(CO)OC1=O,3.30024,1.12561,0.89398,3.7749,71.99,-0.2697,-0.0429,0.2268,1285.744,0.135398,-459.017689,-459.008932,-459.007987,-459.05152,31.733,-1720.0875102241,-1729.7015756131,-1739.1838641121,-1604.920783454
gdb_2693,CCCCCC#N,13.80667,0.81243,0.78586,4.2049,69.24,-0.3144,0.038,0.3523,1423.1874,0.159492,-289.872162,-289.863554,-289.86261,-289.905678,29.577,-1697.202256994,-1707.7983739681,-1717.875540999,-1580.4956231381
gdb_84187,CC1N=C(NC1=O)C#C,3.54144,1.16408,0.91831,2.6984,76.59,-0.25,-0.0507,0.1993,1222.9325,0.111965,-416.82866,-416.820268,-416.819324,-416.861763,30.923,-1577.613474301,-1585.679474987,-1593.976398985,-1475.256716257
gdb_93307,OC1COC(=N)C11CO1,2.11954,1.93873,1.28545,3.899,66.26,-0.2618,-0.0002,0.2617,998.9534,0.124112,-475.004693,-474.996659,-474.995715,-475.037549,29.955,-1563.328231916,-1572.506806059,-1581.396726062,-1453.927057838
gdb_72890,OC12CCC1C1(CC1)C2,2.89807,1.40977,1.16791,1.2375,82.49,-0.2415,0.0743,0.3158,1139.8009,0.182106,-387.049625,-387.041093,-387.040149,-387.082919,33.883,-2012.794103346,-2026.1048242541,-2037.959724282,-1871.060528043
gdb_45749,O=C1CC=CC1C1CN1,2.73506,1.42093,1.10153,3.5767,76.84,-0.2394,-0.0224,0.2169,1129.8287,0.148501,-401.945522,-401.937538,-401.936594,-401.978804,30.166,-1799.206982489,-1810.1952925881,-1820.271204601,-1677.2142128171
gdb_115486,CCC1OCC(CO)=C1,3.90046,0.85393,0.73906,2.3814,82.61,-0.2246,0.0251,0.2497,1583.5902,0.181133,-424.229268,-424.219309,-424.218364,-424.264841,35.595,-1988.8458498701,-2001.260487926,-2013.114760445,-1848.286343906
gdb_55494,CC(=O)CC#CCC#N,6.225,0.54263,0.5101,3.9925,78.78,-0.258,-0.0241,0.2339,2064.6781,0.120624,-400.752971,-400.742614,-400.74167,-400.792698,34.019,-1678.7221169441,-1686.444242698,-1695.334162701,-1574.144604549
gdb_13545,CC1NC1C(N)C#N,3.64951,1.35733,1.10034,5.4645,69.1,-0.2601,0.0223,0.2825,1085.8102,0.14236,-360.02066,-360.011879,-360.010935,-360.054291,31.379,-1589.32969484,-1598.9280725041,-1608.411616021,-1476.322854048
gdb_55970,CC(=O)CC1COC1=N,2.96674,1.08888,0.91194,3.0112,73.49,-0.246,-0.0166,0.2294,1301.2043,0.146247,-439.104728,-439.095542,-439.094598,-439.14014,32.542,-1762.4343275801,-1772.6677443521,-1782.743656365,-1641.5221284061
gdb_50245,O=CC1CC2N=COC12,2.80914,1.59975,1.41946,3.2482,67.86,-0.2507,-0.0282,0.2225,955.1376,0.125287,-437.892803,-437.885485,-437.884541,-437.925496,27.056,-1629.7921026691,-1639.420600765,-1648.310520768,-1520.544668296
gdb_54540,[O-]C(=O)C12C[NH2+]CC1O2,3.38783,1.33761,1.09259,3.7473,64.27,-0.2478,-0.0121,0.2356,1083.7389,0.125347,-475.028508,-475.02073,-475.019786,-475.061549,29.178,-1578.2723587511,-1587.6115751981,-1596.501495201,-1468.9872738381
gdb_85052,CC1NC(=O)C(C)C1C,2.32811,1.4805,1.04381,3.7792,82.26,-0.2339,0.0372,0.2711,1233.112,0.194719,-404.412438,-404.402946,-404.402002,-404.446176,36.528,-2091.515734905,-2105.111972408,-2117.559868441,-1943.067185793
gdb_7386,CC(C)C(C)CCO,3.41139,0.99825,0.81405,1.3,81.97,-0.2611,0.08,0.3412,1475.5167,0.221216,-351.410348,-351.399454,-351.39851,-351.446746,39.116,-2142.3138434731,-2156.8074188461,-2170.441934398,-1984.9132509671
gdb_18949,O=CC1C2C3CC2C13,7.05539,1.3524,1.32009,3.1445,70.04,-0.2419,-0.0224,0.2195,937.4309,0.130879,-346.532176,-346.525768,-346.524824,-346.562958,24.76,-1592.623489581,-1602.8236483761,-1611.714195888,-1485.182653619
gdb_59459,CC(C)C1OC1C(C)O,2.90076,0.94984,0.91213,1.7104,82.37,-0.2604,0.0831,0.3435,1474.4155,0.203134,-425.417778,-425.407128,-425.406184,-425.453656,39.396,-2106.7949515461,-2120.553086371,-2133.593978409,-1953.0558740551
gdb_133445,FC1=NOC(=N)OC1=O,3.26714,1.51026,1.03283,1.7615,53.89,-0.2976,-0.1076,0.19,995.5849,0.05197,-549.823591,-549.816534,-549.81559,-549.856369,24.938,-1068.530482817,-1072.9895617711,-1078.3215057441,-998.716341513
gdb_131069,c1c(nnnn1)OC=O,5.79141,1.01224,0.86449,1.9133,61.38,-0.2777,-0.1098,0.1679,1187.3847,0.06422,-484.820684,-484.813418,-484.812474,-484.853544,24.682,-1139.0668869801,-1144.2833692971,-1150.2083092751,-1062.427330283
gdb_127808,Cn1c2nncn2nn1,3.66323,1.76995,1.20245,3.0737,65.81,-0.2499,-0.0507,0.1992,936.775,0.091635,-445.058309,-445.051529,-445.050584,-445.090021,24.429,-1263.636836115,-1270.935393294,-1278.045697773,-1172.80177082
gdb_120698,CCCC1NC1C(C)=O,3.16013,0.80991,0.72544,3.7243,84.91,-0.2384,-0.0159,0.2225,1687.4789,0.192166,-404.350141,-404.339612,-404.338668,-404.386719,37.489,-2052.423806732,-2065.3693174021,-2077.817213435,-1905.7573831801
gdb_28457,Cc1cnc(nc1N)C,3.11473,1.38945,0.97292,3.3107,83.59,-0.2268,-0.011,0.2158,1213.858,0.148682,-398.214609,-398.205723,-398.204779,-398.248421,33.019,-1807.186386933,-1817.608056405,-1827.683968418,-1685.166006865
gdb_106026,COC12C3CN(C13)C2=N,2.73578,1.69511,1.29494,2.6888,73.76,-0.2341,0.0141,0.2483,1009.6662,0.13588,-417.914895,-417.907051,-417.906107,-417.947483,29.654,-1631.384093002,-1641.5710741081,-1651.053990116,-1515.333206051
gdb_113140,OCC1OC1(C#C)C#N,2.48363,1.18851,0.89237,3.5297,69.89,-0.2848,-0.0329,0.2519,1255.1164,0.097763,-436.620981,-436.611893,-436.610949,-436.655298,32.221,-1459.563971185,-1466.304672863,-1474.008600856,-1364.7065732001
gdb_54783,NC(=O)C1C2OC1C=C2,3.90133,1.28308,1.16673,2.6634,68.76,-0.2341,-0.0221,0.2119,1054.7035,0.125336,-437.865123,-437.857719,-437.856774,-437.897551,28.949,-1612.422653549,-1621.997185871,-1630.886478365,-1503.008929291
gdb_123282,C#CC#Cc1cc[nH]n1,9.41343,0.68285,0.63666,3.237,94.91,-0.2247,-0.0352,0.1896,1630.1539,0.090216,-378.440048,-378.432336,-378.431392,-378.472727,28.515,-1470.77441947,-1477.4906482971,-1484.601580285,-1381.7785830541
gdb_110573,OCC1C2N3CC2(O)C13,3.65611,1.14512,1.02149,0.5089,72.68,-0.2414,0.0711,0.3125,1194.9714,0.146997,-438.974787,-438.966567,-438.965623,-439.007626,31.501,-1680.895180611,-1691.7347710771,-1701.81068309,-1558.36840078
gdb_37990,C1OCC2C3OC2C3O1,3.16163,1.74696,1.33499,1.7687,67.39,-0.249,0.0654,0.3144,943.6749,0.138157,-458.880302,-458.873793,-458.872849,-458.911134,26.458,-1633.875931241,-1644.9006368621,-1654.38355287,-1516.82730498
gdb_78406,CC1C2C3NC(=O)C3N12,2.61593,1.81691,1.45832,3.8351,71.88,-0.2373,0.0074,0.2447,943.0017,0.136761,-417.95357,-417.945941,-417.944997,-417.98565,29.498,-1655.6530035771,-1665.9748991181,-1675.4578151261,-1539.2833420541
gdb_3192,O1C2C=CC1C=C2,4.55635,3.69736,3.29154,1.7394,55.61,-0.2191,-0.0172,0.2019,508.2855,0.103739,-307.28191,-307.277175,-307.27623,-307.309961,19.963,-1339.769993049,-1348.35368866,-1355.465248157,-1253.113510185
gdb_115484,CCC1COC(CO)=N1,2.57326,1.11346,0.81936,3.0616,76.88,-0.2541,0.0192,0.2733,1429.9388,0.170813,-440.307861,-440.298302,-440.297357,-440.343084,34.098,-1889.5594933631,-1901.335954766,-1912.59723128,-1755.157733216
gdb_103462,CC12CCC1C2(O)CO,2.54129,1.35965,1.1058,1.0235,78.66,-0.2441,0.0596,0.3036,1195.5939,0.18106,-424.193085,-424.183349,-424.182405,-424.227325,36.65,-1966.1406917231,-1978.6952642861,-1990.5501643141,-1824.7447162621
gdb_84458,CC1C=CC2(CC12)C#N,3.94973,1.16887,1.03692,4.5984,82.48,-0.2507,-0.0058,0.2449,1182.6365,0.148763,-364.831377,-364.823373,-364.822429,-364.863699,31.141,-1864.255820447,-1875.2322078751,-1885.308119888,-1741.9166658071
gdb_52824,CC#CC1(C)COC1=N,2.65232,0.99505,0.94961,2.4827,82.43,-0.2508,0.0218,0.2726,1383.199,0.145669,-401.926385,-401.916544,-401.915599,-401.9625,34.422,-1787.198342756,-1797.0213686421,-1807.096653146,-1666.983306081
gdb_115698,[NH3+]CC1CCC1C([O-])=O,2.44392,1.30546,0.95911,15.5117,80.26,-0.1573,-0.0347,0.1225,1255.1232,0.171539,-440.227148,-440.217821,-440.216877,-440.262104,34.245,-1838.9113594461,-1850.8334029371,-1862.0953069601,-1704.3420543961
gdb_31095,COc1c([nH]c(n1)O)O,2.46284,1.4128,0.92349,0.9709,64.27,-0.1729,0.0652,0.2381,1200.1722,0.112039,-491.102395,-491.09339,-491.092446,-491.136263,32.317,-1476.0329448901,-1483.713027541,-1492.0099515391,-1373.6441838871
gdb_19954,O=C1COC1C1CC1,3.90862,1.52252,1.16712,1.0919,66.15,-0.2519,-0.0314,0.2206,1010.6947,0.129519,-383.718136,-383.710606,-383.709662,-383.750737,27.317,-1572.6392104581,-1582.134676646,-1591.025224158,-1466.083789695
gdb_46432,N=C1OCC2(CC12)C#C,3.81178,1.19425,1.09697,2.635,78.14,-0.2531,0.0082,0.2613,1120.8047,0.124727,-400.72293,-400.715178,-400.714234,-400.755124,30.066,-1659.871119075,-1669.227905774,-1678.117825777,-1550.566581383
gdb_53040,CC#CC12CCN1C2C,3.45011,0.91512,0.82267,1.5974,91.73,-0.217,0.0286,0.2456,1509.5162,0.16967,-365.949478,-365.939794,-365.93885,-365.985587,35.005,-1938.0226409421,-1949.7219187381,-1960.983822761,-1804.6889011131
gdb_70437,OC12CC1OC21COC1,2.94286,1.48568,1.27891,1.9976,67.6,-0.2352,0.054,0.2892,1021.6454,0.134576,-458.88311,-458.875225,-458.874281,-458.915553,30.262,-1635.6379765131,-1645.79922975,-1655.282145758,-1519.600267251
gdb_84323,CC1C=CC(=N)OC1=O,2.83446,1.49299,1.0388,3.319,75.35,-0.2711,-0.0516,0.2195,1120.1502,0.124806,-437.945797,-437.937775,-437.936831,-437.979294,29.725,-1663.0463146151,-1672.233046375,-1681.122966378,-1554.303397478
gdb_102675,CCC(CCC#C)OC,3.1474,0.73576,0.62296,1.4879,89.16,-0.2461,0.0595,0.3056,1838.8662,0.201984,-388.254498,-388.24298,-388.242035,-388.292076,40.634,-2141.0111347891,-2154.2252193111,-2167.26548384,-1988.5948462701
gdb_83783,OC1C2OCC3CC2C13,2.80304,1.85995,1.65513,1.5484,73.05,-0.2442,0.0727,0.3169,904.8492,0.162455,-422.990553,-422.983771,-422.982827,-423.021275,28.591,-1839.392658849,-1852.02378751,-1862.692695528,-1709.160068498
gdb_112220,CCC1NC(=O)C1C#C,2.06606,1.39135,0.91781,3.8708,79.53,-0.2439,0.0254,0.2693,1291.863,0.145803,-401.942118,-401.932658,-401.931714,-401.976829,34.478,-1797.070941853,-1807.133048668,-1817.208960681,-1675.974882542
gdb_67250,CC12C3OC1C1(CO1)C23,3.05833,1.58798,1.30866,1.3392,72.05,-0.2291,0.0699,0.299,1007.0545,0.134966,-421.727811,-421.720374,-421.71943,-421.759518,29.272,-1674.862309085,-1685.305313863,-1694.788229871,-1558.618776871
gdb_18863,OC1C2C3C=CC1N23,3.49146,2.53462,2.12767,1.678,63.85,-0.2141,0.0025,0.2166,696.6242,0.120876,-362.611268,-362.605257,-362.604313,-362.64104,24.354,-1493.650260065,-1503.2103596801,-1511.507911187,-1391.95301398
gdb_83170,CC1C2COC(=O)NC12,2.67789,1.4869,1.37178,4.9774,71.84,-0.2393,0.0502,0.2895,1030.0285,0.149578,-439.11887,-439.110746,-439.109802,-439.151714,30.613,-1771.3085598581,-1782.208391188,-1792.2843032011,-1648.7849175721
gdb_130265,C#CCc1nc(no1)N,5.13349,0.92774,0.86823,1.7914,69.34,-0.2409,-0.0139,0.227,1304.2705,0.100717,-432.838914,-432.830665,-432.82972,-432.872905,30.025,-1435.443780243,-1442.710334463,-1450.413634947,-1340.021624158
gdb_17419,CC12CC3C(N13)C2=O,3.0344,2.67801,1.8506,2.8063,64.85,-0.2448,-0.0116,0.2332,749.1698,0.119039,-362.629092,-362.62241,-362.621466,-362.659709,25.601,-1504.8349804811,-1513.9740215571,-1522.271573064,-1403.6679795011
gdb_80583,CC1C2CC(C12)C(N)=O,3.4874,1.07391,0.96056,3.3606,79.53,-0.2422,0.0322,0.2744,1294.2231,0.170979,-403.157031,-403.147812,-403.146868,-403.191652,34.415,-1931.5881636561,-1943.5786056281,-1954.840509651,-1797.0646667631
gdb_43801,O=C1CC2(CO2)C11CO1,2.51784,1.66369,1.17212,1.9617,66.8,-0.2474,-0.0512,0.1963,1027.0943,0.110211,-457.712416,-457.704613,-457.703669,-457.744991,29.0,-1528.8685751811,-1537.304178668,-1545.601102666,-1426.2846588791
gdb_36948,C1CC(C1)CC2COC2,4.80619,0.71515,0.70534,1.9547,85.75,-0.2412,0.0756,0.3168,1700.524,0.206705,-388.258062,-388.248897,-388.247953,-388.293512,33.649,-2143.2475768651,-2157.9381900641,-2170.979082102,-1989.4959491941
gdb_133716,CN1CC1CC(F)(F)F,3.02987,1.03097,0.93414,2.2908,61.86,-0.2344,0.083,0.3174,1263.3613,0.13153,-549.488072,-549.479167,-549.478223,-549.52258,32.323,-1576.288175293,-1585.808741841,-1595.2916578491,-1461.49983645
gdb_104235,CN=C1OCC1(O)CO,2.22673,1.43096,1.07609,1.5327,71.03,-0.2538,0.0149,0.2687,1184.0328,0.146412,-476.207332,-476.197907,-476.196962,-476.241909,33.813,-1690.1434082531,-1700.226222865,-1710.301507369,-1568.4512153921
gdb_107234,CC12NC1C1NC21CO,2.92578,1.40659,1.09631,2.3995,75.35,-0.1952,0.0547,0.25,1137.535,0.15831,-419.090613,-419.081822,-419.080877,-419.123897,33.658,-1741.30609955,-1752.675935121,-1763.34421563,-1612.320997091
gdb_61773,CC(CC=O)C(O)C#N,3.637,0.79121,0.74004,0.9956,73.28,-0.2634,-0.0368,0.2266,1517.7149,0.144209,-439.102376,-439.092007,-439.091063,-439.138882,35.676,-1760.9584264121,-1770.4495000371,-1780.5254120501,-1640.7327220841
gdb_21805,c1c(non1)CC=O,6.32359,1.17958,1.08154,1.5579,56.64,-0.2737,-0.0649,0.2087,1015.456,0.082934,-414.623819,-414.616887,-414.615943,-414.656874,23.327,-1216.5887213311,-1222.903971907,-1229.422535399,-1136.4438993601
gdb_29642,CN1C(=N)OC(N)=C1N,2.41132,1.67307,1.00164,3.5912,74.26,-0.1708,0.0534,0.2242,1148.815,0.136971,-451.342388,-451.33315,-451.332206,-451.376162,33.969,-1602.088835337,-1611.399813879,-1620.882729887,-1486.165960222
gdb_123639,C1C2NC2C2=C1NN=C2,4.047,1.54264,1.21404,3.1968,74.08,-0.2207,0.0244,0.2451,983.8403,0.12952,-396.920853,-396.914568,-396.913624,-396.951381,25.712,-1623.1944730431,-1633.471187936,-1642.361107939,-1512.4843151911
gdb_105752,CCC1(COCO1)C#C,2.2311,1.46147,1.15982,0.9818,76.9,-0.2597,0.0315,0.2912,1158.2039,0.157731,-422.991793,-422.982554,-422.98161,-423.026186,34.085,-1840.170770009,-1851.260109057,-1861.929017075,-1712.241765197
gdb_114753,COC1OC2CC2C1O,2.34626,1.6683,1.249,1.3742,70.48,-0.2427,0.0787,0.3213,1070.5646,0.159439,-460.140845,-460.132383,-460.131439,-460.173873,32.265,-1797.0263887141,-1808.602674746,-1819.271582764,-1667.984810445
gdb_92437,OC1CC2CCC1C2=O,2.54022,1.56454,1.46684,2.9088,73.79,-0.2326,-0.0094,0.2232,1002.2115,0.161806,-423.05751,-423.049821,-423.048877,-423.089662,30.411,-1881.408778962,-1893.4707569601,-1904.139664978,-1752.0735264811
gdb_33036,CCCc1c[nH]c(=O)o1,4.36535,0.83469,0.73375,4.6427,75.57,-0.2108,0.0279,0.2387,1551.0205,0.147719,-439.153588,-439.144648,-439.143703,-439.18801,32.42,-1793.0944173201,-1803.4822013061,-1813.5574858101,-1671.5609842361
gdb_112386,COC1OC(=N)CC1=O,2.17398,1.58266,1.00708,2.3504,67.45,-0.2626,-0.0467,0.2159,1162.9882,0.122921,-475.046752,-475.038119,-475.037175,-475.081067,30.563,-1589.7206329471,-1598.523329199,-1607.413249202,-1481.2349945
gdb_116186,CC1(O)CCOC1CO,2.2994,1.39656,1.08691,3.8286,74.11,-0.245,0.0594,0.3044,1199.8374,0.181821,-461.36477,-461.355324,-461.354379,-461.398719,36.169,-1937.1987216251,-1949.934644289,-1961.788916808,-1795.3641173731
gdb_126075,CC1OC1C1=NOC=C1,3.88537,1.11694,1.02714,3.8276,71.51,-0.2643,-0.0202,0.2441,1181.7915,0.124142,-437.858221,-437.850455,-437.849511,-437.891242,28.648,-1608.0915864311,-1617.438960495,-1626.328880498,-1499.04997501
gdb_75825,CC12NC1CC(=O)C2O,2.50969,1.68071,1.20188,4.3962,71.43,-0.2351,-0.0204,0.2146,1055.5127,0.147028,-439.090985,-439.082331,-439.081387,-439.124622,32.613,-1753.810471393,-1764.3777229531,-1774.453634966,-1631.784443744
gdb_93155,CC1OC=NCCC1=O,2.27242,1.72933,1.17706,1.42,72.67,-0.2461,-0.0292,0.2169,1072.1272,0.147571,-439.104356,-439.09575,-439.094806,-439.138186,31.542,-1762.200894232,-1772.7982662241,-1782.874178237,-1640.2959758201
gdb_112288,CCC1CC(=O)C2CN12,3.59935,1.13767,0.95872,2.5515,79.17,-0.239,-0.0215,0.2175,1268.3079,0.171341,-403.156131,-403.147641,-403.146697,-403.189359,32.568,-1931.0234055561,-1943.4713015891,-1954.733205612,-1795.6257886261
gdb_131087,c1c(n[nH]n1)COC=O,4.27613,0.87144,0.84052,3.9428,64.16,-0.2768,-0.0234,0.2534,1337.1985,0.102464,-470.021943,-470.014041,-470.013097,-470.057061,26.727,-1413.6202722411,-1421.103944575,-1428.807872568,-1318.6492951271
gdb_82083,NC(=O)C1C(O)C2CN12,2.58625,1.57308,1.26092,3.4776,68.06,-0.2455,-0.0034,0.2421,1028.7596,0.136999,-455.125356,-455.117191,-455.116247,-455.158567,31.236,-1626.7744118881,-1636.759335096,-1646.242251104,-1510.858439372
gdb_133338,NC1=C(F)ON=NC1=O,1.9293,1.01846,0.73254,4.1084,54.65,-0.2655,-0.0663,0.1992,1422.6855,0.059086,-530.028722,-530.017583,-530.016638,-530.070999,32.53,-1184.981093001,-1187.767232961,-1193.69154543,-1114.390095555
gdb_52263,O=CCOC1CN=CO1,5.34994,0.76645,0.72632,1.8442,66.24,-0.2645,-0.0358,0.2287,1503.6595,0.122984,-475.032788,-475.024209,-475.023265,-475.068005,29.214,-1580.9580972711,-1589.794679009,-1598.684599012,-1473.038471942
gdb_57229,CC(N)(C#N)C#CC#C,3.05732,0.82191,0.74835,2.6678,88.32,-0.263,-0.0372,0.2257,1527.3492,0.110087,-379.616867,-379.607099,-379.606155,-379.651537,35.276,-1581.387313427,-1588.590489238,-1596.887413236,-1480.269885658
gdb_2577,CCC1(CO)CN1,2.91128,2.65812,1.76506,2.2564,63.32,-0.246,0.0656,0.3116,793.4395,0.160118,-326.950279,-326.942327,-326.941383,-326.982336,29.25,-1609.5455247841,-1620.552660153,-1630.629827184,-1491.667331625
gdb_92300,CC1CC2COC(=N)C12,2.26143,1.86703,1.21914,2.9797,79.37,-0.2528,0.0246,0.2774,1074.9041,0.172878,-403.165851,-403.157746,-403.156802,-403.198729,31.342,-1937.122793036,-1949.812280034,-1961.074184057,-1801.5055479561
gdb_103188,CC1(CO)C2C3CC1C23,3.12809,1.37279,1.28272,1.4847,81.33,-0.2444,0.0758,0.3202,1093.3011,0.182694,-387.03346,-387.025045,-387.024101,-387.065989,33.58,-2002.650420361,-2016.034559822,-2027.88945985,-1860.436800673
gdb_94860,CC1CCC23CC(C2)C13,2.66883,1.66217,1.29999,0.3128,89.56,-0.2573,0.0856,0.3428,1092.6611,0.208953,-351.09998,-351.09232,-351.091376,-351.131555,32.348,-2180.7255518901,-2196.361193643,-2209.402085681,-2024.7983505161
gdb_60438,CC(O)CCOC(C)=N,4.38691,0.60461,0.55776,2.5016,81.21,-0.2556,0.0373,0.2929,2039.4713,0.191253,-441.501553,-441.490298,-441.489354,-441.539512,39.359,-2010.7603466771,-2023.2496583041,-2035.697554337,-1864.704489382
gdb_44037,O=C1NC23CC4C2CC134,3.34945,1.7429,1.51579,3.4298,74.14,-0.2408,0.0067,0.2475,893.2872,0.125497,-400.628813,-400.622393,-400.621449,-400.659336,26.637,-1600.811854522,-1611.004483209,-1619.894403212,-1490.458749291
gdb_97586,CCC#CC(C)C1CC1,2.71712,0.76068,0.6186,0.1702,95.81,-0.2385,0.0615,0.2999,1899.0952,0.203991,-351.12656,-351.11567,-351.114725,-351.164677,38.934,-2197.40474111,-2211.0135287931,-2224.053793322,-2045.582703614
gdb_16236,CC1OC=NC11CC1,3.10821,2.25876,1.55387,1.6343,68.85,-0.2282,0.0238,0.252,851.3432,0.142952,-363.869661,-363.862421,-363.861477,-363.901366,27.716,-1655.451573188,-1666.01756973,-1675.501113247,-1541.596340228
gdb_66781,CC12C3C4C3N3C1C2C43,3.39862,2.02492,1.74599,1.6815,76.27,-0.2229,0.0721,0.295,848.6303,0.150103,-364.738355,-364.732208,-364.731264,-364.768427,26.579,-1805.8836782491,-1818.0253498901,-1828.101261903,-1682.132628359
gdb_74622,CC1=CC2C3CC1C23O,2.97454,1.42558,1.38607,1.0507,80.64,-0.2109,0.0248,0.2357,1050.6679,0.159795,-385.865412,-385.857636,-385.856692,-385.897118,31.61,-1897.5414078431,-1909.5494200671,-1920.218328085,-1768.1823100201
gdb_81521,OC1C2CC1C2(O)C#N,3.7276,1.27589,1.07568,3.9729,69.68,-0.274,0.0163,0.2903,1088.0718,0.123822,-437.833914,-437.825844,-437.8249,-437.866098,31.248,-1592.8387251681,-1601.9953364961,-1610.885256499,-1483.2718887141
gdb_88626,CC1OC1C1C2CCN12,3.30628,1.2443,1.21053,1.4343,78.31,-0.2264,0.0842,0.3105,1142.0654,0.17102,-403.07487,-403.066449,-403.065505,-403.108603,31.99,-1880.031396707,-1892.522590861,-1903.784494884,-1744.950671822
gdb_23376,CC(N1CC1)C(C)=NO,2.673,1.03429,0.91598,0.7634,83.0,-0.2364,0.0143,0.2507,1388.8552,0.179913,-420.34094,-420.330634,-420.329689,-420.376523,37.575,-1898.045925079,-1910.242190003,-1922.096462522,-1757.1325040391
gdb_93290,CC1COC(=O)C11CC1,2.10389,1.86072,1.25776,4.3459,74.98,-0.2627,0.0142,0.2769,1065.901,0.160136,-423.069162,-423.060896,-423.059952,-423.101987,31.623,-1888.7205138301,-1900.420419135,-1911.089327153,-1759.807574906
gdb_30816,CCc1c(cc([nH]1)C)N,2.3991,1.23698,0.87018,1.4584,89.02,-0.1677,0.0492,0.217,1404.9252,0.182439,-383.316818,-383.306337,-383.305393,-383.352944,37.573,-2019.585005744,-2031.672084102,-2043.52698413,-1879.268345763
gdb_129549,NC(C#C)C1=NNC=N1,3.21924,1.2185,1.01828,4.1162,71.38,-0.2437,0.0011,0.2448,1158.998,0.114176,-412.963088,-412.954747,-412.953802,-412.99702,30.232,-1501.093144314,-1509.19052045,-1517.486816939,-1398.8964010651
gdb_81892,CC1C2NC2(C=O)C1C,3.06752,1.23617,1.03891,2.6494,81.63,-0.2379,-0.033,0.2049,1218.4272,0.169983,-403.125953,-403.116857,-403.115912,-403.15944,34.192,-1912.086438954,-1924.154064533,-1935.415341047,-1776.8513468551
gdb_15207,CN1C(C#N)C1C#N,2.64181,1.99646,1.54751,4.4648,63.48,-0.2802,-0.0266,0.2537,847.9213,0.094967,-357.62797,-357.620208,-357.619264,-357.660226,27.007,-1343.598425458,-1350.282023817,-1357.393583314,-1256.470683335
gdb_3921,c1conc1C=O,8.5356,2.03733,1.64475,4.8782,50.12,-0.271,-0.077,0.194,672.7102,0.067056,-359.306313,-359.300767,-359.299823,-359.336004,19.145,-1070.145690983,-1075.553563545,-1080.886762536,-1004.0106349461
gdb_32372,CCc1cc([nH]c1)C#C,4.47879,0.88577,0.77815,1.5843,92.66,-0.1978,0.0019,0.1997,1481.8882,0.14754,-364.830123,-364.821077,-364.820133,-364.864447,33.797,-1863.468924161,-1873.7914472111,-1883.867359224,-1742.386042539
gdb_115612,CC1CC11OCC1CO,2.82855,1.06611,0.95948,2.1904,79.2,-0.2222,0.0676,0.2899,1344.2675,0.180772,-424.186616,-424.17682,-424.175875,-424.221865,35.675,-1962.0813360021,-1974.5982580251,-1986.4525305441,-1821.318517122
gdb_73682,CC12CCOC1CCO2,2.12665,1.95613,1.48171,0.6046,77.0,-0.2444,0.0788,0.3232,1015.6713,0.184195,-424.249802,-424.241652,-424.240708,-424.282365,31.976,-2001.7311196761,-2015.280921513,-2027.135821541,-1859.2828116221
gdb_66800,OC12C3C4C1C1C2C3N41,3.42321,1.98852,1.98561,1.9401,69.27,-0.2157,0.0404,0.2562,779.173,0.126004,-400.609445,-400.603686,-400.602742,-400.639161,24.967,-1588.6582602101,-1599.2656723461,-1608.155592349,-1477.798755216
gdb_122273,CCOCC1(CO1)C=O,2.70342,0.96113,0.80344,2.5277,74.13,-0.2561,-0.0351,0.221,1492.4089,0.155421,-460.138078,-460.12804,-460.127095,-460.174315,34.649,-1795.2900713111,-1805.8774031591,-1816.545683668,-1668.2621694231
gdb_70255,CC12CC(CC1O2)C#N,3.86612,1.09028,0.95408,3.658,75.95,-0.275,0.0343,0.3093,1239.7173,0.148191,-401.972483,-401.964265,-401.963321,-402.005225,31.294,-1816.1252526381,-1826.9667256311,-1837.042637644,-1693.7936281061
gdb_102623,CCC(CO)OC(C)=O,1.83952,1.19732,0.90927,1.7125,75.57,-0.2653,0.0098,0.275,1420.303,0.179391,-461.406621,-461.395569,-461.394624,-461.444371,38.186,-1963.4606007841,-1975.1887439941,-1987.0430165131,-1824.011158241
gdb_25584,c1cnc([nH]1)CNC=O,3.79147,1.17111,0.95547,2.2328,71.23,-0.2181,0.0078,0.2259,1188.5838,0.1273,-434.135971,-434.128098,-434.127153,-434.168939,28.791,-1621.507101342,-1630.786704434,-1639.675996928,-1512.0720417781
gdb_42998,O=C1C2CC2OC1C#C,2.39821,1.69276,1.30502,2.3495,70.84,-0.2448,-0.0308,0.214,995.2208,0.111419,-420.585903,-420.578211,-420.577267,-420.618291,29.352,-1586.156381827,-1594.662266322,-1602.95919032,-1483.7111450141
gdb_50634,N=C1CN(CCO1)C=O,2.73256,1.33818,0.96421,5.0485,72.49,-0.2512,0.0067,0.2579,1186.7185,0.137711,-455.178618,-455.170525,-455.16958,-455.212077,29.6,-1660.196796246,-1670.226900102,-1679.709188601,-1544.436445962
gdb_62934,CC1(O)C2COCC1N2,2.55984,1.66683,1.50559,2.1084,73.88,-0.227,0.067,0.294,990.2564,0.172251,-440.252963,-440.24483,-440.243885,-440.284877,32.716,-1855.1105042811,-1867.781793518,-1879.043070032,-1718.632316853
gdb_55496,C(C#CCC(=O)N)C#N,5.74926,0.55303,0.52339,4.6736,74.67,-0.2584,0.0158,0.2742,1988.6281,0.110484,-416.823242,-416.813066,-416.812122,-416.862174,33.689,-1574.213630539,-1581.160155169,-1589.457079167,-1475.514622456
gdb_94747,CC1CCC2(OC12)C#C,3.90455,1.14374,1.00284,1.8736,82.59,-0.2497,0.0276,0.2773,1232.2752,0.158482,-385.860367,-385.851814,-385.85087,-385.893194,33.302,-1894.375624938,-1905.8960626691,-1916.564970687,-1765.7199647041
gdb_1623,CC(O)C(O)C#C,3.87468,2.07872,1.43592,0.1804,59.02,-0.253,0.0305,0.2834,831.6567,0.121518,-345.610574,-345.601986,-345.601042,-345.643073,30.699,-1408.991138348,-1416.933519761,-1425.231698777,-1311.498830072
gdb_81620,CC1C2CN1C2CC=O,3.29946,0.99914,0.89611,3.7597,80.67,-0.2323,-0.0185,0.2137,1366.6812,0.170189,-403.072596,-403.063797,-403.062852,-403.107217,32.637,-1878.604441241,-1890.8584369931,-1902.119713507,-1744.080944348
gdb_39499,C1C2CCOCOCC12,2.42513,1.72118,1.2081,0.5517,78.36,-0.2568,0.0871,0.3439,1089.884,0.185348,-424.208679,-424.200799,-424.199854,-424.240965,31.425,-1975.9260670691,-1989.6452963361,-2001.4995688551,-1833.303939022
gdb_31065,CNc1cc(oc1O)N,2.52479,1.3021,0.88029,1.0378,73.88,-0.1602,0.0494,0.2096,1290.5867,0.135755,-455.150727,-455.141344,-455.1404,-455.185026,34.225,-1642.6949427271,-1651.915559973,-1661.398475981,-1527.461700003
gdb_107926,COC12CC3C1C2N3C,3.021,1.37433,1.23671,1.239,78.72,-0.1964,0.0901,0.2865,1114.5673,0.170126,-403.058782,-403.050299,-403.049355,-403.091827,32.598,-1869.9360319151,-1882.3883205111,-1893.650224534,-1734.4235808381
gdb_49099,C1CC(=C(C1)C#N)C=O,1.95089,1.61586,0.90176,4.0254,81.29,-0.2687,-0.0956,0.1731,1227.0466,0.124847,-400.798597,-400.790313,-400.789369,-400.83197,29.694,-1707.352842578,-1716.3757944891,-1725.265714492,-1598.788137997
gdb_37222,C1CC=C2C3NC3C2O1,3.30647,1.59778,1.29197,1.8177,78.33,-0.224,0.0082,0.2322,1004.7056,0.149854,-401.884048,-401.877003,-401.876058,-401.915454,28.405,-1760.631494223,-1772.2090352731,-1782.284319777,-1637.4615176671
gdb_94559,CC1OCC1C1(C)CO1,2.57841,1.37016,1.14751,2.8175,77.62,-0.2417,0.0783,0.32,1173.3859,0.180933,-424.191287,-424.181947,-424.181003,-424.225427,34.891,-1965.0124305411,-1977.8154966681,-1989.670396696,-1823.5537041801
gdb_47012,N=C1OCC2CCC2=C1,3.74211,1.33901,1.03389,3.9855,83.14,-0.2398,-0.0264,0.2135,1141.4829,0.150228,-401.955443,-401.948124,-401.94718,-401.987178,29.049,-1805.432499278,-1816.838102862,-1826.914014875,-1682.468973183
gdb_269,COCC(=O)N,9.29932,1.99725,1.69178,4.2922,47.53,-0.2464,0.0274,0.2738,706.1403,0.10636,-323.641347,-323.63393,-323.632986,-323.673408,24.375,-1183.545352409,-1190.444186355,-1197.55700087,-1101.282687563
gdb_5947,CC(C)(CC#N)OC,2.92704,1.48232,1.27983,4.6585,71.71,-0.265,0.0346,0.2996,1054.5423,0.162559,-365.077244,-365.067559,-365.066614,-365.111484,34.682,-1785.3691540211,-1796.177996546,-1806.846904564,-1659.733694604
gdb_83346,CC12CCC(C=C1)C2O,2.16826,1.92813,1.55558,1.6171,81.59,-0.2451,0.0111,0.2562,999.0293,0.184548,-387.106361,-387.098473,-387.097529,-387.1379,32.928,-2048.3964539701,-2062.1112906741,-2073.966190702,-1905.5616003721
gdb_4352,Cc1ccnc(n1)C,3.73477,1.91344,1.28526,1.7927,73.74,-0.2403,-0.0311,0.2092,945.1175,0.131181,-342.859275,-342.851466,-342.850521,-342.892758,27.465,-1637.005946133,-1646.3263373101,-1655.216257313,-1530.899821814
gdb_123557,C1C2CC3=C(N=NN3)C12,3.96271,1.57909,1.2378,4.7316,73.66,-0.2293,0.0018,0.2311,973.4401,0.128658,-396.916699,-396.910415,-396.909471,-396.947221,25.655,-1620.587800657,-1630.8651430591,-1639.755063062,-1509.8738777511
gdb_120950,CCOC1CC2CC1O2,4.4039,0.93479,0.90789,2.4335,79.1,-0.2374,0.09,0.3273,1398.8875,0.182973,-424.197284,-424.188823,-424.187878,-424.230897,32.299,-1968.7756020141,-1982.1302485521,-1993.984521071,-1826.9861784101
gdb_20176,C1C2C3OC=NC1C23,3.65864,2.81705,2.11644,2.0982,62.91,-0.2445,0.0191,0.2636,674.7216,0.122476,-362.638221,-362.632768,-362.631823,-362.667496,22.461,-1510.563510142,-1520.473759779,-1528.770683777,-1408.554392084
gdb_79290,CC1C2C3CC1C(C)N23,2.56106,1.70538,1.46836,1.5869,83.82,-0.232,0.0895,0.3215,1040.9114,0.197212,-367.219083,-367.211329,-367.210385,-367.250727,32.01,-2106.8595849731,-2121.5470606271,-2133.99495666,-1957.3530556871
gdb_91244,OC1CC2CC(=O)C2C1,2.50236,1.63182,1.46009,2.968,74.6,-0.2313,-0.0116,0.2197,997.1215,0.160259,-423.05063,-423.042832,-423.041888,-423.082782,31.056,-1877.0915170421,-1889.085096559,-1899.754004577,-1747.756264561
gdb_7234,NC(=N)C(=N)OC=O,4.65309,1.2679,1.01982,3.0689,58.88,-0.2478,-0.0616,0.1862,1063.2346,0.094807,-431.945582,-431.937491,-431.936547,-431.978731,28.329,-1269.55110844,-1276.02700132,-1283.138560817,-1182.47168451
gdb_20646,CC1=CC(=O)ON=N1,4.11877,1.88,1.30117,4.7289,60.09,-0.2764,-0.1039,0.1725,863.7057,0.082269,-414.645094,-414.638176,-414.637232,-414.676385,24.801,-1229.938975306,-1236.263011008,-1242.7815745,-1148.687227459
gdb_79570,CC12OC1C1C(O)C21C,2.24811,1.79085,1.33126,3.2503,74.82,-0.227,0.056,0.283,1045.2986,0.157027,-422.954595,-422.945994,-422.94505,-422.987081,33.931,-1816.8286902271,-1828.3183800171,-1838.987288035,-1687.7030257521
gdb_97014,CN=C1CN=C(N1)C=O,3.10058,1.15499,0.85044,0.6004,76.04,-0.2381,-0.0856,0.1525,1299.4337,0.123739,-434.097077,-434.088304,-434.087359,-434.131285,30.722,-1597.100766296,-1605.815611288,-1614.704903782,-1488.443817892
gdb_100559,COC(C)C(=O)C1CC1,2.76537,1.04339,0.83974,2.4049,81.16,-0.2404,-0.0151,0.2253,1455.2922,0.179962,-424.225274,-424.214937,-424.213993,-424.26233,36.569,-1986.3395789241,-1998.517018578,-2010.371918606,-1846.7106688071
gdb_126943,CCNc1ncnn1C,3.38063,1.06201,0.82255,3.8823,79.08,-0.2108,0.0343,0.2451,1409.7268,0.16074,-415.417093,-415.407677,-415.406733,-415.452302,32.965,-1785.300128031,-1796.277142968,-1806.946050986,-1657.162790231
gdb_43808,N=C1OC2(CC2)C1C#C,2.0813,1.75286,1.06719,2.5732,76.75,-0.2576,0.0166,0.2742,1119.9793,0.122552,-400.691504,-400.683251,-400.682307,-400.724461,31.428,-1640.151021241,-1649.193425931,-1658.083345934,-1531.325272916
gdb_58486,CC(O)C1(C)CC1C#C,2.16769,1.29019,1.06617,2.1812,85.63,-0.2372,0.0508,0.288,1266.6694,0.17906,-387.048449,-387.038005,-387.03706,-387.083337,39.405,-2012.0561527621,-2024.167076462,-2036.021348981,-1871.322826805
gdb_19850,C1C2C3CCN=C3N12,4.66325,2.08523,1.74562,3.2961,68.4,-0.2357,-0.0006,0.2351,771.9139,0.133331,-342.721683,-342.715703,-342.714759,-342.751507,24.17,-1550.665727805,-1561.1338329431,-1570.024380455,-1442.2635480551
gdb_118977,CC1(CCO)CCC=C1,2.64223,1.00606,0.92292,1.2068,87.2,-0.2369,0.0257,0.2626,1420.8373,0.205435,-388.300518,-388.290601,-388.289657,-388.335587,37.232,-2169.8890989691,-2184.1078254,-2197.148717438,-2015.898390369
gdb_119910,CCOC1C(O)C1(C)C,2.74552,0.95935,0.90463,1.8648,83.54,-0.2235,0.0712,0.2948,1486.9791,0.202195,-425.406691,-425.395578,-425.394634,-425.443004,40.206,-2099.8377592631,-2113.305357421,-2126.346249459,-1946.371648187
gdb_23394,ON=C1C2CC1OCO2,2.99119,1.39172,1.33464,1.2081,68.58,-0.2574,-0.0128,0.2446,1010.0208,0.125127,-474.939058,-474.931776,-474.930832,-474.970773,28.486,-1522.141678701,-1531.792139612,-1540.682059615,-1412.0245168541
gdb_7172,COCC(O)CC#N,7.23352,0.84355,0.79269,6.0703,66.36,-0.2809,0.0362,0.317,1403.6782,0.140331,-400.999914,-400.99062,-400.989675,-401.034575,31.816,-1600.5106502021,-1609.787115749,-1619.270031757,-1488.2543101741
gdb_2458,O=C1OC2CC2O1,6.76626,2.66333,2.19749,4.8999,45.91,-0.2878,0.0351,0.3229,572.5484,0.079525,-380.414967,-380.409899,-380.408954,-380.443814,19.066,-1150.25537245,-1156.851747058,-1162.777314545,-1076.957301178
gdb_117212,C1CC1(C(=O)CCO)O,3.61227,0.86094,0.7439,1.2482,73.07,-0.2402,-0.0147,0.2255,1527.9758,0.156095,-460.158716,-460.148665,-460.147721,-460.194415,36.266,-1808.2406020531,-1818.819776284,-1829.4886843021,-1680.875100323
gdb_48360,C1CC(C1)C2(CC2)C=O,2.9162,1.10933,0.99249,2.8078,83.38,-0.2461,-0.0217,0.2244,1301.7018,0.182217,-387.079817,-387.070911,-387.069967,-387.1138,33.669,-2031.739855074,-2044.8158876161,-2056.670787644,-1890.438633472
gdb_85774,CC1CN(C(N)=O)C1=O,3.06461,1.23485,0.93516,1.9072,71.13,-0.2593,-0.0118,0.2475,1236.7015,0.135855,-455.222308,-455.213061,-455.212116,-455.257028,32.731,-1687.612664456,-1696.918622926,-1706.400911425,-1572.643603021
gdb_35366,C#CC1OC2C3OC1C23,3.95317,1.49294,1.32634,2.2926,69.44,-0.2247,0.0337,0.2585,951.9217,0.11228,-420.527327,-420.520515,-420.519571,-420.558543,27.194,-1549.3994146431,-1558.457507058,-1566.754431056,-1446.218737282
gdb_56945,OC(C#C)C1NC1C#C,3.81669,1.02528,0.89458,2.9147,77.84,-0.2533,0.0227,0.276,1279.3918,0.121612,-400.638008,-400.628847,-400.627902,-400.67215,34.134,-1606.5817997771,-1615.0544262951,-1623.943718789,-1498.4996496171
gdb_109838,CCC1C(O)C1CC=O,3.41226,0.80608,0.74434,4.2298,80.44,-0.2377,-0.0124,0.2253,1596.8606,0.179799,-424.219025,-424.208542,-424.207598,-424.255868,36.984,-1982.4182751831,-1994.5040985231,-2006.3589985511,-1842.6557056491
gdb_852,c1c(coc1N)O,7.5174,2.03418,1.60388,2.7516,52.68,-0.1779,0.0453,0.2232,710.6391,0.090519,-360.528914,-360.522283,-360.521339,-360.559077,24.468,-1209.487201978,-1215.991332763,-1222.510523764,-1130.277368417
gdb_85866,CC1CC(C)(C)C11CO1,2.08659,1.53186,1.22215,1.668,85.25,-0.2504,0.0778,0.3283,1197.1653,0.203422,-388.274644,-388.264731,-388.263786,-388.308758,38.076,-2153.6529311031,-2167.8741675701,-2180.914432099,-1999.0629514081
gdb_34101,N#CC12CCC3C(N1)C23,3.39487,1.52564,1.30776,4.9917,75.22,-0.2415,0.0187,0.2602,986.9325,0.13913,-380.850412,-380.84353,-380.842586,-380.88155,27.804,-1727.596282918,-1738.387555191,-1747.870471199,-1610.891531589
gdb_80040,OC1C2C=CC1C2C=O,2.97238,1.44526,1.22493,3.4939,72.86,-0.2408,-0.0352,0.2056,1039.0931,0.136025,-421.79419,-421.786682,-421.785738,-421.826275,29.516,-1716.5157289961,-1726.9141806351,-1736.397096643,-1600.5093951841
gdb_72183,CC12CC3OC4C(C14)C23,3.06309,1.98438,1.58728,1.4922,77.03,-0.2248,0.0832,0.308,902.7648,0.161146,-385.848078,-385.841456,-385.840511,-385.878522,28.474,-1886.664166837,-1899.396324447,-1910.064604956,-1756.513152656
gdb_110750,COC1C2CC(=O)C12C,2.51074,1.34137,1.14259,4.0507,77.35,-0.236,-0.0034,0.2326,1179.629,0.157083,-423.010353,-423.001075,-423.000131,-423.044538,33.749,-1851.8173370491,-1862.8822032461,-1873.551111264,-1723.7578103651
gdb_123223,CCCCCOCC=O,11.482,0.38002,0.37295,3.045,85.12,-0.2556,-0.0264,0.2292,2882.5223,0.201876,-425.432548,-425.420949,-425.420004,-425.471556,38.788,-2116.0632594761,-2129.2258882601,-2142.266152789,-1964.2882851551
gdb_93485,OC1COC(=N)NC1=N,3.12447,1.40511,1.0004,0.7406,70.11,-0.2498,-0.0086,0.2411,1121.2977,0.126584,-471.233621,-471.225807,-471.224863,-471.266088,30.014,-1546.1075024291,-1555.423501043,-1564.313421046,-1436.102037184
gdb_64039,CC1(O)CC=CC1C=O,2.23087,1.51448,1.15214,3.6203,77.14,-0.2408,-0.0294,0.2114,1130.5043,0.15716,-423.044795,-423.035673,-423.034729,-423.078846,34.275,-1873.4300020271,-1884.592759628,-1895.261667646,-1745.2863891371
gdb_105466,OCC1(CCC#C)CN1,2.86086,0.86531,0.72558,1.8188,81.43,-0.2475,0.0542,0.3017,1575.3449,0.168904,-403.080497,-403.070297,-403.069353,-403.116619,36.964,-1883.56238985,-1894.937245493,-1906.199149516,-1749.9807839661
gdb_26633,Cc1c(c[nH]c1N)C#C,3.24883,1.25578,0.91523,2.2071,85.54,-0.1971,0.0204,0.2174,1237.3172,0.135392,-380.882163,-380.872564,-380.87162,-380.917761,34.728,-1747.520321177,-1756.606651497,-1766.089567505,-1633.614259988
gdb_117214,CC1CN1C(=O)CCO,3.77473,0.80265,0.72135,1.8735,77.31,-0.2435,0.0128,0.2563,1608.9303,0.168655,-440.283662,-440.273359,-440.272415,-440.320065,36.071,-1874.374403072,-1885.6839977791,-1896.945901802,-1740.713103545
gdb_76529,CC1C(O)C11COC1=N,2.65142,1.21065,1.18713,3.047,74.43,-0.2532,0.0266,0.2799,1161.6496,0.14667,-439.06373,-439.054752,-439.053808,-439.097419,33.046,-1736.7077135981,-1747.071652242,-1757.147564255,-1614.714316417
gdb_58506,CC(C)C1(C)CC2NC12,2.47102,1.31481,1.21228,1.5335,88.44,-0.2241,0.0837,0.3079,1221.5317,0.216856,-368.376639,-368.366993,-368.366049,-368.41035,38.093,-2205.3847730631,-2220.6621071771,-2234.29599522,-2043.8043431081
gdb_101832,CC(CO)OCC1CN1,2.78633,0.91295,0.79886,2.645,78.8,-0.2427,0.0574,0.3,1530.4994,0.193127,-441.443665,-441.433319,-441.432375,-441.480367,37.122,-1974.4351056851,-1987.494822993,-1999.942719026,-1827.590469577
gdb_60019,CC(C)OC(C)CC=O,2.19756,0.93416,0.74742,3.2172,83.69,-0.2391,-0.0173,0.2218,1626.1865,0.201138,-425.442523,-425.431117,-425.430173,-425.480422,40.231,-2122.3226617511,-2135.606399772,-2148.64729181,-1969.851779949
gdb_76054,CN1C(C#N)C11COC1,2.67805,1.30371,1.119,2.5894,73.74,-0.2584,0.0023,0.2607,1134.4557,0.13502,-417.958808,-417.95012,-417.949176,-417.992463,31.192,-1658.939895719,-1668.5972592291,-1678.080175237,-1543.558560871
gdb_62180,CC(CNCC#C)C#N,5.11725,0.59778,0.55713,3.5883,83.37,-0.247,0.0278,0.2748,1921.1987,0.157334,-382.039662,-382.02924,-382.028296,-382.076045,36.571,-1846.0097412541,-1856.3567371551,-1867.025645173,-1719.2253128581
gdb_3513,C1CC1C1CCO1,6.94335,1.70221,1.48609,1.6537,64.68,-0.24,0.0888,0.3288,850.9404,0.149169,-309.684577,-309.677714,-309.67677,-309.715894,25.155,-1591.761919724,-1602.564487159,-1612.048658185,-1480.41295771
gdb_73863,CC1=C(CN(C1)C=O)C,3.15745,1.08368,0.8232,4.4562,84.73,-0.2297,0.0165,0.2462,1402.6345,0.170172,-403.201455,-403.191843,-403.190899,-403.236328,34.385,-1959.464623472,-1971.2084544071,-1982.47035843,-1825.0992588471
gdb_12711,CC12CCC1OC2=O,2.93203,2.27359,1.71749,4.1391,63.98,-0.2664,0.0123,0.2787,816.2332,0.130725,-383.759731,-383.752562,-383.751618,-383.791014,26.926,-1598.740447313,-1608.4624442501,-1617.352991762,-1491.3579696881
gdb_4647,Cc1nc(co1)C#C,6.85596,1.32952,1.12134,1.6648,69.63,-0.2298,-0.0151,0.2147,1005.9581,0.094867,-361.472229,-361.464946,-361.464002,-361.503851,26.392,-1406.7446561281,-1413.729458807,-1420.841018304,-1319.579263465
gdb_19592,OC1C2CC1C1CC21,4.06345,1.95669,1.80896,1.6729,70.08,-0.2455,0.0757,0.3212,803.4624,0.156237,-347.753069,-347.746689,-347.745745,-347.783056,26.952,-1730.893215204,-1742.8880497391,-1752.964589261,-1609.582547815
gdb_14010,O=CC1CC11COC1,4.3768,1.28975,1.18069,2.6741,66.7,-0.2511,-0.0264,0.2247,1026.7215,0.129407,-383.707903,-383.700324,-383.69938,-383.740354,27.264,-1566.217910861,-1575.682629108,-1584.57317662,-1459.5683637481
gdb_79727,OC1C2C(C3CN23)C1=O,2.94551,1.59561,1.27586,0.7387,67.63,-0.2373,-0.0465,0.1908,985.5938,0.123964,-437.809007,-437.801497,-437.800553,-437.841107,28.879,-1577.2093585051,-1586.7173748731,-1595.607294876,-1467.5898112951
gdb_125898,CC1CC2=C(N)C=NN12,3.64189,1.28453,1.00737,3.0695,80.78,-0.188,0.0372,0.2252,1191.3758,0.149664,-398.112133,-398.10374,-398.102795,-398.14555,31.28,-1742.881774649,-1753.6128060581,-1763.688090562,-1620.6135285261
gdb_58949,CC(C)C12OCC1C2O,2.5938,1.36047,1.13353,1.7388,77.86,-0.232,0.059,0.2909,1189.1701,0.180941,-424.186543,-424.177112,-424.176168,-424.220548,35.79,-1962.035527845,-1974.7814906531,-1986.6363906811,-1820.492087769
gdb_84138,CC1C=C(C)CC1C#N,2.92571,1.16735,0.92146,4.2472,85.83,-0.2472,0.0118,0.259,1312.8675,0.171123,-366.056671,-366.04747,-366.046526,-366.090559,34.326,-2005.2872131791,-2017.2895778221,-2028.551481845,-1870.5597758611
gdb_69660,OC12CC1C1(CCO1)C2,4.04914,1.16924,1.0804,0.6817,75.65,-0.2372,0.0768,0.314,1165.8954,0.158642,-422.974262,-422.966021,-422.965077,-423.00732,31.924,-1829.1699097301,-1840.8855027601,-1851.554410778,-1700.403180403
gdb_50201,O=CC1NC2C1OC2=O,3.65418,1.18637,1.07711,4.6151,61.84,-0.2568,-0.0473,0.2094,1090.4875,0.100414,-473.80832,-473.800821,-473.799877,-473.841258,27.1,-1440.445026973,-1448.182212943,-1455.886140936,-1344.466270405
gdb_108280,CCC12CNC1C(=N)O2,2.70829,1.41815,1.08852,3.8379,76.98,-0.2336,0.0198,0.2534,1165.8092,0.159551,-419.178796,-419.170266,-419.169322,-419.212085,32.343,-1796.641725697,-1808.1753411171,-1818.8442491351,-1667.6597607831
gdb_53947,CC(=O)C(C)(C)C1CO1,2.23047,1.37745,1.16283,2.5207,78.33,-0.2394,-0.0123,0.227,1191.5741,0.178872,-424.228379,-424.218028,-424.217083,-424.263774,37.812,-1988.2879943691,-2000.456648897,-2012.310921416,-1847.6167918031
gdb_103005,COC1(C#C)C(C)C1O,2.09119,1.40526,1.16772,1.0385,79.42,-0.228,0.0257,0.2536,1183.9696,0.155091,-422.959112,-422.948717,-422.947773,-422.994174,37.689,-1819.6631483801,-1830.0270870241,-1840.695995042,-1692.153947089
gdb_92120,CC1OC2CC3(CC3)C12,2.72543,1.5353,1.19845,1.6113,82.17,-0.2353,0.0789,0.3142,1114.8555,0.182608,-387.045898,-387.03768,-387.036736,-387.078515,32.728,-2010.4553773031,-2023.9631360371,-2035.818036065,-1868.296978407
gdb_14364,C1C2CC11COCC21,4.11976,2.11769,1.85842,1.6221,71.57,-0.2414,0.0942,0.3356,780.3068,0.156899,-347.729632,-347.723537,-347.722593,-347.75974,25.107,-1716.186286771,-1728.3599613711,-1738.436500893,-1594.9515479711
gdb_88459,CC1CC1C1(C)CCO1,2.56045,1.29764,1.2089,1.5709,85.34,-0.2445,0.0783,0.3228,1211.7802,0.205003,-388.269644,-388.26008,-388.259135,-388.303857,36.564,-2150.5153861031,-2164.9556232111,-2177.99588774,-1995.9875297991
gdb_95214,CC1OCC2CC2C1O,2.43096,1.69544,1.17734,1.8913,77.66,-0.2399,0.0739,0.3138,1107.7284,0.183706,-424.219807,-424.211256,-424.210312,-424.252606,33.764,-1982.9089872211,-1996.2071579491,-2008.062057977,-1840.6087712911
gdb_72255,CC12OC3COC1C23O,2.39964,1.81819,1.50956,1.9077,67.82,-0.2141,0.0629,0.277,955.9021,0.135045,-458.909921,-458.902108,-458.901164,-458.941801,30.411,-1652.4621203121,-1662.668554197,-1672.151470205,-1536.071123483
gdb_3230,CC12NC1C1NC21,5.34175,2.66284,2.31143,2.9546,60.64,-0.1972,0.0741,0.2714,630.6225,0.125269,-304.586424,-304.58037,-304.579425,-304.615778,24.154,-1369.637538922,-1379.170028141,-1387.467579648,-1270.067548347
gdb_87871,CC1CC11OC2CCC12,3.11074,1.27396,1.24281,1.5322,82.52,-0.2203,0.0766,0.2968,1155.4313,0.182299,-387.046075,-387.03763,-387.036686,-387.079214,32.891,-2010.566446396,-2023.931760587,-2035.786660615,-1868.735607198
gdb_128515,COc1c(c(n[nH]1)O)N,3.06587,1.3478,0.94643,1.2596,67.47,-0.2047,0.0501,0.2548,1179.3507,0.124812,-471.20239,-471.193045,-471.192101,-471.237777,33.031,-1526.50976885,-1534.865051185,-1543.754971188,-1418.336629885
gdb_69622,CC12OC1C1(CC21)C#N,3.60196,1.20468,1.15126,3.8756,74.5,-0.2522,0.008,0.2602,1108.2395,0.12316,-400.695161,-400.68733,-400.686386,-400.727334,30.202,-1642.4458216541,-1651.753035142,-1660.642955145,-1533.128106273
gdb_81364,CC1C2OC1C(O)C=C2,2.54963,1.65533,1.30342,1.7639,75.46,-0.2353,-0.0014,0.2339,1044.881,0.159766,-423.005396,-422.997317,-422.996373,-423.037565,31.807,-1848.7067749361,-1860.524024424,-1871.192932442,-1719.382190108
gdb_115127,CNC1CNC(=N)C1=O,3.06192,1.28339,0.93686,5.7905,75.79,-0.2261,-0.0534,0.1727,1238.1616,0.148761,-435.274695,-435.26584,-435.264896,-435.308546,32.548,-1708.215039944,-1718.6555346861,-1728.731446699,-1585.963109055
gdb_28023,Cc1nc(co1)CC#N,6.07789,0.88621,0.78089,3.5557,71.67,-0.2486,-0.0053,0.2433,1388.2758,0.112767,-416.866919,-416.858545,-416.8576,-416.901018,29.24,-1601.621341132,-1609.69863698,-1617.994933469,-1499.8895820521
gdb_39015,C1C2CC=C3COC3C12,2.95887,1.71645,1.28007,1.8333,80.42,-0.2384,0.013,0.2514,1014.709,0.161949,-385.862409,-385.855354,-385.85441,-385.893633,28.857,-1895.6569983161,-1908.1174445291,-1918.786352547,-1765.9954411551
gdb_117650,COCC(C)(O)C(N)=O,2.71907,0.99209,0.95894,2.8672,72.31,-0.2391,0.0354,0.2745,1368.3047,0.168009,-477.451532,-477.440708,-477.439764,-477.487633,38.889,-1843.0384861391,-1854.020521148,-1865.282425171,-1708.931655222
gdb_69932,OC12CC1C1CC=CC21,3.32485,1.5038,1.31291,1.124,79.18,-0.2304,0.0247,0.255,1019.9421,0.160778,-385.864457,-385.857089,-385.856145,-385.895808,30.415,-1896.9421367481,-1909.206172644,-1919.875080662,-1767.3602732301
gdb_5681,c1cn2c(n1)CC=C2,5.19586,2.24204,1.58148,3.3086,68.91,-0.2137,-0.0133,0.2004,757.0818,0.11085,-341.628479,-341.622858,-341.621914,-341.657986,22.494,-1492.521998883,-1501.4382742641,-1509.142829766,-1397.291860552
gdb_132379,c1c(cc(nc1N)O)F,2.00129,1.75302,0.93505,2.6688,69.18,-0.2124,0.0013,0.2137,1135.0155,0.102216,-478.051539,-478.044193,-478.043249,-478.083129,29.114,-1484.236370047,-1492.0695648941,-1499.773492887,-1387.446871851
gdb_25444,c1cn(cnc1=O)C=O,5.17092,1.09674,0.90483,5.3589,71.71,-0.2553,-0.0778,0.1775,1166.2094,0.090809,-452.814323,-452.807248,-452.806303,-452.846345,25.835,-1432.283644919,-1439.3983419611,-1446.50864644,-1342.363487746
gdb_7385,[NH3+]CCC(O)C([O-])=O,4.11398,1.22232,1.01205,6.5412,60.79,-0.2486,0.0259,0.2745,1135.514,0.142808,-438.171662,-438.163282,-438.162338,-438.205085,30.523,-1571.6082131711,-1581.457594435,-1590.9411379521,-1458.318993329
gdb_71444,CC12CN3C1C2NC3=O,4.09239,1.42767,1.27467,5.0585,71.62,-0.2263,0.0248,0.2511,1006.2358,0.137499,-417.994224,-417.986904,-417.98596,-418.025655,29.048,-1681.163754463,-1691.679550285,-1701.162466293,-1564.386839599
gdb_62197,NC(CNCC#N)C#N,5.44032,0.60171,0.56016,1.8458,74.69,-0.2686,0.0009,0.2695,1847.9866,0.136257,-414.186233,-414.176364,-414.17542,-414.222207,33.97,-1640.776020205,-1649.691668077,-1659.174584085,-1526.489688562
gdb_132702,c1c(c(nc(n1)O)F)F,3.20425,1.41246,0.98032,2.3387,56.04,-0.2597,-0.0517,0.2079,1037.8741,0.066048,-537.991833,-537.985244,-537.9843,-538.023109,24.703,-1213.8772549421,-1219.519188361,-1225.444128339,-1136.778361657
gdb_52808,CC#CC1(C)OC1C=O,2.00965,1.12037,0.8079,3.1877,79.74,-0.2527,-0.0386,0.2141,1454.9781,0.131266,-421.794126,-421.783928,-421.782984,-421.83103,34.825,-1716.4755684201,-1725.1860208491,-1734.668936857,-1603.4932004791
gdb_5729,c1c2n(cn1)CCO2,5.03772,2.14682,1.54316,4.7956,62.62,-0.2005,0.0355,0.236,770.9926,0.111232,-378.744723,-378.738841,-378.737896,-378.774802,22.316,-1428.790302316,-1437.542170339,-1445.246098332,-1333.663075461
gdb_113091,CCC1OC(CO)C=C1,2.28602,1.25967,0.9039,2.6338,80.78,-0.2352,0.0087,0.2438,1352.2917,0.181971,-424.232981,-424.223551,-424.222607,-424.267804,34.997,-1991.1757907871,-2003.922381104,-2015.777281132,-1850.145653073
gdb_70845,CC12CC3(O)C4C(C14)C23,3.02425,1.76976,1.42842,1.3489,78.02,-0.2334,0.0781,0.3115,967.4144,0.159023,-385.820014,-385.812508,-385.811564,-385.851245,31.225,-1869.0537542611,-1881.231193915,-1891.900101933,-1739.3965896631
gdb_76835,CC1C(O)C2C1CC2=O,2.66297,1.48777,1.25373,4.1467,75.29,-0.2335,-0.0132,0.2203,1074.8018,0.157989,-423.015806,-423.007084,-423.00614,-423.049602,33.051,-1855.2391436261,-1866.6529048271,-1877.321812845,-1726.935515941
gdb_26125,CC(O)C1=C(C)N=CN1,2.48663,1.46491,0.95564,2.3827,77.98,-0.2105,0.0281,0.2387,1225.3025,0.15972,-419.253843,-419.244578,-419.243633,-419.28845,34.122,-1843.7343936201,-1854.8067899251,-1865.475070434,-1715.5794855681
gdb_113686,COC(=O)C1NC1CO,2.77428,1.02186,0.8655,1.1121,69.82,-0.2555,0.0005,0.2561,1373.8012,0.146685,-476.214667,-476.204937,-476.203993,-476.250461,33.766,-1694.7461867681,-1704.637611135,-1714.713523148,-1573.81767236
gdb_17378,CC(O)C1CC2CN12,3.64341,1.57427,1.55542,0.1552,70.37,-0.2282,0.0708,0.299,938.4,0.165598,-365.010681,-365.002634,-365.00169,-365.042968,30.765,-1743.600272454,-1755.436974721,-1766.106510248,-1616.73928796
gdb_106531,CC1C2CC1(CO)C2=O,2.26677,1.51612,1.12977,3.0993,75.86,-0.2424,0.0058,0.2482,1147.7931,0.158642,-422.989239,-422.98036,-422.979416,-423.022994,33.252,-1838.5681120231,-1849.8833543111,-1860.5522623291,-1710.2387564691
gdb_73587,OC12CCOC1C1NC21,2.21833,2.08218,1.55008,2.8673,70.0,-0.2238,0.0624,0.2861,929.6994,0.149139,-439.030282,-439.02293,-439.021986,-439.061721,29.747,-1715.7187925661,-1727.103060844,-1737.1789728571,-1592.313500135
gdb_51121,O=CCC12OC1C1CC21,3.60091,1.12038,0.99954,1.8719,71.84,-0.2393,-0.0324,0.2069,1198.2095,0.133762,-421.753383,-421.745382,-421.744438,-421.787061,30.053,-1690.908969233,-1700.9980589351,-1710.480974943,-1575.9022572581
gdb_92555,CC1CC2COC3C1C23,2.51076,1.75993,1.68194,1.5745,79.81,-0.2286,0.079,0.3076,971.0392,0.186016,-387.092715,-387.085441,-387.084497,-387.124126,30.121,-2039.833466156,-2053.9335933861,-2065.788493414,-1896.918291406
gdb_117920,CCCN(C)C(=N)C=O,3.31358,0.85517,0.72302,3.528,83.48,-0.2263,-0.0668,0.1595,1607.2787,0.180696,-420.41417,-420.403414,-420.402469,-420.450954,37.316,-1943.9984091491,-1955.912295023,-1967.766567542,-1803.8386264181
gdb_42838,O=C1C2CC1C1CC2C1,2.98937,1.77744,1.61832,3.027,77.88,-0.2294,0.0015,0.231,915.6727,0.163033,-385.858998,-385.852624,-385.85168,-385.889399,27.592,-1893.516565117,-1906.404344959,-1917.073252977,-1763.3385680491
gdb_73685,CC12COCC1CCO2,2.10131,1.93968,1.47858,1.8173,76.77,-0.2334,0.0762,0.3096,1019.5935,0.184758,-424.246308,-424.238329,-424.237385,-424.2787,31.592,-1999.5386032301,-2013.1957091061,-2025.050609134,-1856.982991137
gdb_122001,CCCC(C)COCC,4.90733,0.51623,0.48783,0.8249,94.87,-0.2485,0.0871,0.3356,2410.5752,0.249395,-390.701804,-390.689605,-390.688661,-390.740331,42.974,-2421.014435715,-2437.3553975841,-2452.768273642,-2242.4517296931
gdb_55196,CC1=CCN(C1)C(=O)C,3.73696,1.04796,0.83535,3.7714,83.05,-0.2271,0.0166,0.2437,1397.8814,0.170264,-403.203659,-403.194206,-403.193262,-403.238177,34.279,-1960.847653308,-1972.691258174,-1983.953162197,-1826.259522988
gdb_11660,CCC12CC(C1)C2=O,3.06681,1.89294,1.51585,2.8723,72.1,-0.2353,0.0152,0.2505,917.924,0.153922,-347.781735,-347.774084,-347.773139,-347.81385,28.918,-1748.8813881981,-1760.0786587941,-1770.154570807,-1628.9060599611
gdb_64755,OC1(CC#N)CCC1=O,2.63815,1.29512,1.13534,4.9811,69.18,-0.2512,-0.0451,0.2062,1120.4811,0.12197,-437.902511,-437.893455,-437.892511,-437.936901,32.396,-1635.883960041,-1644.421847495,-1653.311767498,-1527.701408441
gdb_131218,c1c(n[nH]c1O)CC=O,4.31546,0.87983,0.7748,3.6588,68.77,-0.2279,-0.0203,0.2076,1394.0314,0.112419,-453.9723,-453.963813,-453.962869,-454.006808,30.152,-1531.0730142981,-1539.0787741201,-1547.3756981181,-1429.3418827271
gdb_10381,O=CC1(CCO1)C#N,2.56348,2.16551,1.46395,3.1017,59.1,-0.2736,-0.0664,0.2072,852.8988,0.094098,-398.587858,-398.580263,-398.579319,-398.62045,26.048,-1342.627041526,-1349.4154338881,-1356.526993385,-1255.8143089211
gdb_46890,O=C1NCC2OC2C=C1,3.39277,1.41416,1.08437,2.2675,71.0,-0.2489,-0.0405,0.2084,1065.3032,0.12643,-437.89828,-437.890969,-437.890025,-437.930126,28.361,-1633.228969462,-1642.861860121,-1651.751780124,-1523.450034966
gdb_39240,C1C2COC3CC3CC12,2.92208,1.58753,1.19027,1.2538,81.66,-0.235,0.0794,0.3144,1091.3951,0.185412,-387.06188,-387.054397,-387.053453,-387.093511,31.015,-2020.484226141,-2034.45320399,-2046.308104018,-1877.707103371
gdb_13785,CC(=O)C1NC1CO,4.14082,1.21014,1.10138,4.0182,65.9,-0.2464,-0.0236,0.2228,1119.5237,0.140739,-400.982607,-400.973757,-400.972813,-401.016824,31.126,-1589.650351939,-1599.205431482,-1608.688974999,-1477.115397915
gdb_14862,CCC1OCC1C=O,3.06817,1.47388,1.08588,1.3059,68.81,-0.249,-0.0334,0.2155,1105.3954,0.15221,-384.931165,-384.92251,-384.921565,-384.965517,30.123,-1705.9742053051,-1716.540829356,-1726.616741369,-1587.146591029
gdb_95258,CC1COC2CN3C2C13,2.58142,1.841,1.40772,0.9616,76.61,-0.2344,0.0758,0.3102,996.2231,0.173739,-403.101719,-403.094356,-403.093412,-403.133287,29.979,-1896.8793858481,-1910.034484524,-1921.296388547,-1760.440103978
gdb_95232,OC1CCC2CC2C=C1,3.1143,1.30814,1.03356,1.3408,83.57,-0.2362,0.0124,0.2486,1198.9477,0.184534,-387.082681,-387.074537,-387.073593,-387.114886,33.151,-2033.53704085,-2047.0912352501,-2058.946135278,-1891.120108246
gdb_56324,CC(=O)NCCOC=O,2.43691,0.97833,0.80779,2.7239,69.92,-0.2575,0.0061,0.2636,1446.105,0.145365,-476.279946,-476.269545,-476.268601,-476.31833,34.511,-1735.709346779,-1745.179712607,-1755.25562462,-1616.406080681
gdb_36546,C1CC(=NCC#N)OC1,3.7177,1.01793,0.89885,5.4667,74.92,-0.2687,0.0049,0.2736,1308.042,0.137308,-418.039978,-418.031584,-418.03064,-418.074261,29.964,-1709.874801249,-1719.716652405,-1729.199568413,-1594.887542053
gdb_32172,c1cc(nc(c1)O)CO,3.58323,1.14507,0.87248,1.4963,75.14,-0.2267,-0.017,0.2097,1258.3103,0.125807,-437.9532,-437.945189,-437.944245,-437.98622,29.981,-1667.6917637421,-1676.8853981011,-1685.775318104,-1558.6495248121
gdb_111960,CCN1C=NC(C)C1=N,2.71643,1.30193,1.05179,3.593,82.12,-0.2222,-0.0017,0.2205,1235.4122,0.171638,-399.362958,-399.353682,-399.352738,-399.397484,33.935,-1899.93409966,-1911.88814611,-1923.150050133,-1764.990799246
gdb_80101,CC1C2C=CCC12C#N,2.56623,1.49291,1.23181,4.4383,81.87,-0.2511,-0.0041,0.247,1080.2335,0.148795,-364.832875,-364.824854,-364.823909,-364.865154,31.088,-1865.1958289291,-1876.1615487041,-1886.236833208,-1742.8296914021
gdb_22067,CC(O)CCC(C)=NO,3.91115,0.61213,0.59408,1.6747,83.1,-0.2365,0.0185,0.255,1948.3323,0.190352,-441.455057,-441.443683,-441.442738,-441.492654,40.476,-1981.5836882131,-1993.9983262691,-2006.445594793,-1835.3006726601
gdb_74427,CC1=CC2(C)NC2CC1,2.58877,1.40071,1.06533,1.5319,89.09,-0.225,0.0246,0.2495,1239.2053,0.195117,-367.216273,-367.207375,-367.206431,-367.24934,35.019,-2105.096284683,-2119.0658900411,-2131.513786074,-1956.4827007041
gdb_24125,C(C1CO1)C1=CN=CO1,5.0019,0.90473,0.86797,3.1466,70.85,-0.2391,0.0022,0.2413,1332.0337,0.125204,-437.890182,-437.882465,-437.88152,-437.924045,27.647,-1628.1474015801,-1637.5255235851,-1646.414816079,-1519.634152737
gdb_103088,CC1(CO)C(O)C1C#N,2.36335,1.16794,1.10266,4.3867,73.54,-0.2692,0.0239,0.2931,1211.3764,0.145358,-439.079639,-439.069641,-439.068697,-439.114323,35.968,-1746.6907542791,-1756.414633743,-1766.490545756,-1625.321728553
gdb_128314,CNc1cnc(=O)[nH]n1,5.04484,1.06266,0.8835,6.0327,73.29,-0.2176,-0.0742,0.1434,1248.5469,0.114366,-450.15169,-450.143654,-450.14271,-450.184598,29.317,-1482.766743969,-1491.054882841,-1499.351806839,-1379.671407832
gdb_16110,C#CC12CCCC1N2,4.40216,1.62288,1.41943,2.2058,74.56,-0.2404,0.0435,0.2838,917.9339,0.143575,-326.684609,-326.677483,-326.676539,-326.715592,28.284,-1676.0056304831,-1686.6437905601,-1696.127334077,-1561.9533596971
gdb_10029,CC#CC(CO)C=O,3.22737,1.06844,0.83824,3.2584,71.09,-0.2425,-0.0255,0.217,1344.1325,0.126847,-383.717707,-383.707818,-383.706874,-383.754875,32.366,-1572.3700090971,-1580.385181554,-1589.2757290661,-1468.6804219371
gdb_97750,CCC#CC1C2COC12,3.87943,0.79157,0.75992,1.5064,85.67,-0.2224,0.0507,0.2731,1599.9667,0.158343,-385.818183,-385.809093,-385.808149,-385.854328,32.79,-1867.904785282,-1879.0882506801,-1889.757158698,-1741.3311999101
gdb_52200,O=CCCN1CC1C#N,3.35987,0.76048,0.66743,3.6841,75.29,-0.2603,-0.0323,0.228,1619.2299,0.134141,-417.99192,-417.982642,-417.981698,-418.027596,32.006,-1679.717973727,-1689.0051069271,-1698.488022935,-1565.6048345681
gdb_8113,CC1CC2(O)C(O)C12,3.07633,1.88626,1.46599,1.9597,67.73,-0.2357,0.0647,0.3004,916.0931,0.152422,-384.901452,-384.893111,-384.892167,-384.933476,31.874,-1687.3290303881,-1698.092692265,-1708.169231787,-1567.04057516
gdb_131266,C#CCc1c(c[nH]n1)O,3.35007,1.29897,0.98133,0.5863,72.62,-0.2102,0.0191,0.2293,1142.5599,0.112837,-416.789191,-416.780975,-416.780031,-416.822165,30.996,-1552.84632158,-1561.02276385,-1569.319687848,-1450.408614875
gdb_16134,O=CC12CC1CC=C2,3.99022,1.79188,1.46418,3.2924,71.05,-0.2378,-0.0157,0.2222,872.7297,0.131225,-346.616353,-346.609557,-346.608613,-346.647258,26.311,-1645.445314674,-1655.401999977,-1664.292547489,-1538.081662319
gdb_124585,Cc1cn(nn1)C(C)C,3.63262,0.99304,0.94613,4.3804,82.25,-0.2408,0.0104,0.2512,1376.011,0.170442,-399.349379,-399.339736,-399.338792,-399.385205,34.355,-1891.413154949,-1903.1369055961,-1914.398809619,-1757.285616235
gdb_97707,C1CC1(C=O)C#CCO,2.71042,0.8373,0.70565,2.9078,80.42,-0.2514,-0.0232,0.2281,1608.046,0.1334,-421.786839,-421.777116,-421.776172,-421.823273,33.908,-1711.9029103371,-1720.911429541,-1730.394345549,-1598.6256131661
gdb_132866,CC1=NC(F)=COC1=N,3.01663,1.43383,0.97767,1.296,70.79,-0.2272,-0.0733,0.1539,1106.7343,0.099984,-477.994576,-477.986942,-477.985998,-478.026915,28.55,-1448.49157488,-1456.1440471351,-1463.847975128,-1352.172080925
gdb_36883,C(C1CO1)N1C2CC1C2,4.45898,0.97762,0.95248,1.5783,80.51,-0.2165,0.0969,0.3134,1314.3065,0.171331,-403.038826,-403.030923,-403.029979,-403.072168,30.608,-1857.413462311,-1870.229706127,-1881.49161015,-1722.087381407
gdb_131629,C(c1c(onn1)CO)O,1.90658,1.63691,0.95574,1.9321,63.91,-0.2696,-0.0479,0.2217,1178.6104,0.111536,-491.044314,-491.035551,-491.034607,-491.079015,30.528,-1439.5865946611,-1447.4185344901,-1455.7154584881,-1337.7205486551
gdb_33274,C#CC#CC1(CC1)C#C,3.31976,0.8391,0.70681,1.3751,97.18,-0.2313,-0.0198,0.2116,1553.2744,0.109214,-346.25045,-346.241288,-346.240344,-346.284508,34.162,-1649.008310776,-1656.5930120591,-1664.889936057,-1548.1230613371
gdb_131921,c1cnc(nc1)N(=O)=O,4.17838,1.3414,1.05846,6.1027,64.86,-0.28,-0.0903,0.1898,1036.0362,0.079096,-468.765362,-468.758655,-468.757711,-468.797669,23.867,-1252.956005426,-1259.412445527,-1265.9303815099,-1169.592062285
gdb_51251,C1C(=CC(=O)N1)NC=O,3.69691,1.06378,0.83076,7.1202,72.3,-0.2417,-0.0379,0.2038,1285.612,0.113836,-454.019102,-454.010999,-454.010055,-454.052341,29.279,-1560.441690516,-1568.6884137941,-1576.985337792,-1457.914250024
gdb_46514,O=C1CCC2(CO2)CN1,4.02116,1.13826,0.98403,2.9919,71.91,-0.2419,0.028,0.2699,1191.6261,0.149163,-439.109708,-439.101751,-439.100807,-439.142918,30.47,-1765.5593224001,-1776.5639477331,-1786.639859746,-1643.2653484081
gdb_119672,OCCC12CC3C1OC23,3.7689,1.00918,0.91173,2.6567,75.32,-0.2314,0.0751,0.3065,1310.4559,0.158372,-422.923404,-422.915113,-422.914169,-422.95691,31.412,-1797.2560570081,-1808.9402745881,-1819.609182606,-1668.7704517131
gdb_122182,CC1(CCC1)OCCO,3.39271,0.84025,0.82736,2.3718,82.48,-0.2528,0.0786,0.3314,1545.0691,0.204369,-425.409964,-425.399877,-425.398933,-425.445591,37.666,-2101.8915962201,-2116.0030186121,-2129.04391065,-1947.99501397
gdb_108122,COC12CC3CC1CC23,2.94738,1.57253,1.40189,1.0206,81.74,-0.2388,0.0952,0.334,1038.6424,0.18446,-387.050128,-387.042526,-387.041582,-387.082052,30.918,-2013.109740373,-2027.004044651,-2038.858944679,-1870.51647774
gdb_49389,O=CC1C2C3OCC3N12,2.69716,1.9452,1.53425,2.8027,67.92,-0.2408,-0.0237,0.2171,887.1341,0.124243,-437.791505,-437.784456,-437.783512,-437.822966,27.276,-1566.226695987,-1576.023994004,-1584.913914007,-1456.206170526
gdb_88781,OC1CC1C1CN=CO1,3.46635,1.24195,1.08259,1.2325,71.29,-0.2368,0.0121,0.249,1136.5726,0.148813,-439.075069,-439.06702,-439.066076,-439.108396,30.374,-1743.8230381491,-1754.7699326541,-1764.845844667,-1621.6024827101
gdb_26978,Cc1c(nc[nH]1)CC#N,3.08605,1.26403,0.95788,4.9912,75.13,-0.2274,0.0174,0.2448,1187.1271,0.125706,-396.993682,-396.985177,-396.984233,-397.027782,30.311,-1668.895326004,-1677.7789709171,-1686.66889092,-1560.4266303001
gdb_75737,NC1=CC(=O)C(O)C1=O,2.64648,1.58641,1.01789,4.8284,69.24,-0.2467,-0.0771,0.1697,1078.3674,0.100802,-473.875468,-473.867331,-473.866387,-473.908212,30.273,-1482.5810013051,-1489.917836533,-1497.621764526,-1386.480507991
gdb_66684,CC12C3C4C1CN4C23C,2.42283,2.04136,1.61744,1.6323,81.84,-0.2096,0.0862,0.2958,953.9513,0.171207,-365.930552,-365.922801,-365.921856,-365.962196,31.306,-1926.146405608,-1939.0586583011,-1950.319934815,-1790.0108380941
gdb_58481,CC(C)C1(C)NC1C#N,2.38074,1.3154,0.9833,4.8599,83.84,-0.2705,0.0161,0.2866,1276.5112,0.181107,-383.266587,-383.256422,-383.255478,-383.302895,37.465,-1988.064601165,-2000.3499723671,-2012.204872395,-1847.862147822
gdb_112612,CCC1(C)CC(CO)C1,3.39196,0.81017,0.76919,1.2621,89.38,-0.2605,0.0763,0.3368,1643.8045,0.227497,-389.486563,-389.475862,-389.474918,-389.522276,40.22,-2286.2913909601,-2301.7952558231,-2316.022139871,-2119.333836384
gdb_8396,NC(=O)C12CC(C1)O2,4.11313,1.76167,1.5322,2.1692,61.71,-0.2486,0.0196,0.2682,844.1514,0.118691,-399.762578,-399.755275,-399.754331,-399.794751,27.284,-1451.9227940921,-1460.67152457,-1468.969076077,-1351.476173444
gdb_29315,Cc1c[nH]c(c1N)C#C,3.31586,1.26318,0.92109,1.3388,89.37,-0.1764,0.0129,0.1893,1238.6816,0.135518,-380.883584,-380.87418,-380.873236,-380.917235,35.115,-1748.412011466,-1757.6207060411,-1767.103622049,-1633.284190254
gdb_127844,CN=c1ccnncc1,3.61272,1.24715,0.96684,2.5119,87.44,-0.2321,-0.0983,0.1338,1189.2903,0.124462,-396.885337,-396.877286,-396.876342,-396.918533,29.389,-1600.907863399,-1610.0763973981,-1618.966317401,-1491.8718995591
gdb_31378,COc1[nH]ccc(=O)n1,2.95141,1.42124,0.96512,6.2749,70.66,-0.23,-0.0193,0.2107,1152.6717,0.11429,-454.008671,-454.000762,-453.999818,-454.041431,28.861,-1553.896144137,-1562.2646041611,-1570.561528159,-1451.068126834
gdb_108856,CC1CC(O)C=C1CO,2.08947,1.2621,0.84856,3.266,81.38,-0.234,0.0209,0.2549,1392.9642,0.181626,-424.233847,-424.224011,-424.223066,-424.268764,36.479,-1991.7192135811,-2004.2110352441,-2016.0653077631,-1850.748061713
gdb_11707,CC1CC2(OC12)C#C,6.13203,1.34786,1.23796,1.867,72.88,-0.2431,0.0202,0.2633,996.2939,0.128606,-346.535276,-346.527606,-346.526662,-346.566893,29.298,-1594.568767481,-1603.977009918,-1612.86755743,-1487.651901534
gdb_132476,c1c(oc(=O)c(n1)F)O,3.25575,1.44443,1.00053,3.6409,59.2,-0.2394,-0.0774,0.162,1030.7257,0.064678,-533.831682,-533.824672,-533.823728,-533.86335,26.023,-1222.2118294801,-1227.58958161,-1233.514521588,-1145.323779219
gdb_106528,OCC12CC(CCC1)O2,3.04919,1.35986,1.20635,2.2958,77.08,-0.2397,0.0771,0.3168,1123.2033,0.184813,-424.222644,-424.214585,-424.21364,-424.255046,32.349,-1984.6892302541,-1998.2961354101,-2010.150407929,-1842.1398932511
gdb_96268,CC1CCCCC(=N)O1,1.98069,1.66006,0.98057,3.3456,83.97,-0.2486,0.028,0.2766,1263.8764,0.195909,-404.374316,-404.365337,-404.364393,-404.408022,34.575,-2067.5938368071,-2081.5119864271,-2093.95988246,-1919.1252074071
gdb_108865,CC1CCCC(CO)=C1,2.31772,1.19635,0.83306,1.4819,89.1,-0.2237,0.0349,0.2586,1447.1846,0.206388,-388.313016,-388.303367,-388.302423,-388.347474,36.577,-2177.7317064511,-2192.1186052941,-2205.159497332,-2023.357589852
gdb_64380,CC1(C)CCCC1C#N,2.17628,1.50621,1.13702,4.1403,85.16,-0.3034,0.035,0.3383,1188.9317,0.194873,-367.258263,-367.248776,-367.247832,-367.292279,36.04,-2131.4453875931,-2145.0453901501,-2157.493286183,-1983.4273096551
gdb_78046,CC1N2C(C1=O)C2(C)C,2.7526,1.29084,1.142,2.4726,80.95,-0.2363,-0.0222,0.214,1194.4831,0.168669,-403.134602,-403.125246,-403.124302,-403.168148,35.35,-1917.513764295,-1929.4182375341,-1940.680141557,-1782.315695227
gdb_120076,COCC1C2C3CC2N13,5.89247,0.85466,0.85129,1.2413,80.79,-0.2305,0.0805,0.311,1441.7881,0.17079,-403.03045,-403.022187,-403.021243,-403.064076,30.954,-1852.157446927,-1864.747787503,-1876.009691526,-1717.0095785791
gdb_92490,OC1CC2OCC1CO2,2.58921,1.63193,1.62365,2.1775,69.32,-0.2486,0.0719,0.3206,952.723,0.162219,-460.169896,-460.162447,-460.161503,-460.201848,29.619,-1815.2561526731,-1827.468105322,-1838.13701334,-1685.53937472
gdb_78925,CC1C2C3C4N1C2C34O,4.39281,1.37848,1.35418,0.27,74.16,-0.216,0.0716,0.2877,1000.0099,0.148046,-401.849287,-401.842064,-401.84112,-401.880439,29.637,-1738.818653874,-1750.2844983221,-1760.360410335,-1615.4892900321
gdb_4168,CCC(=NO)C1CO1,2.45839,1.75493,1.11046,1.1961,68.04,-0.2452,0.0012,0.2465,1076.33,0.139996,-400.935988,-400.927248,-400.926304,-400.969775,31.207,-1560.396509868,-1570.020615401,-1579.504158918,-1447.5917269741
gdb_74378,CC1=CN(CCC1)C=O,2.54268,1.28684,0.88958,3.9937,87.1,-0.2079,0.0022,0.2101,1321.116,0.172493,-403.204703,-403.196051,-403.195107,-403.23801,32.749,-1961.502772704,-1973.8490122791,-1985.110916302,-1826.154728985
gdb_55609,NC(=O)NC(=O)OC=N,5.16774,0.77921,0.68016,3.5265,63.98,-0.2717,-0.0184,0.2533,1542.5617,0.10029,-507.215316,-507.206159,-507.205215,-507.250491,31.416,-1398.287717335,-1404.983238365,-1412.687166358,-1303.096484562
gdb_62776,CC1(C)C2CC(C#N)C12,2.81098,1.30481,1.10715,4.181,83.27,-0.2734,0.0289,0.3023,1179.8235,0.170652,-366.006315,-365.997395,-365.996451,-366.039515,34.195,-1973.688369975,-1985.8670646471,-1997.12896867,-1838.5292064651
gdb_99889,CCC(C)(C#C)C1CC1,2.17594,1.27977,1.0134,0.5503,91.21,-0.2553,0.061,0.3163,1331.0143,0.203073,-351.11274,-351.102163,-351.101219,-351.148075,40.097,-2188.73256673,-2202.5377647301,-2215.578656768,-2035.1647991961
gdb_2889,C#CC1CCOC1,6.66262,1.80917,1.53272,1.0187,62.45,-0.2516,0.0498,0.3015,791.5825,0.125742,-308.487195,-308.48032,-308.479375,-308.518824,24.827,-1468.2455582,-1477.2634900391,-1485.561041546,-1370.463340766
gdb_113984,COC1CC1NCC#N,2.94274,0.8517,0.71252,4.3952,77.61,-0.2332,0.0247,0.2579,1577.9069,0.158289,-419.17277,-419.16308,-419.162135,-419.208295,34.34,-1792.8603564631,-1803.666061443,-1814.334341952,-1665.2815016731
gdb_55612,CC(=N)OC(C#C)C#C,2.27938,1.15995,0.89252,1.5009,79.08,-0.2628,0.0065,0.2692,1339.7017,0.119798,-400.676016,-400.666017,-400.665072,-400.712008,35.417,-1630.432161849,-1638.378935825,-1647.268228319,-1523.510903339
gdb_65192,CC1(CO1)C1CN1C=O,2.78115,1.22144,1.17621,4.9952,73.23,-0.2482,0.0081,0.2563,1150.6612,0.145659,-439.055619,-439.046691,-439.045747,-439.089626,32.487,-1731.6179880991,-1742.013302193,-1752.089214206,-1609.82413878
gdb_132513,Cc1ccc(c(c1)O)F,3.13865,1.29394,0.92145,0.773,75.8,-0.2199,-0.0022,0.2177,1203.0978,0.123976,-445.927221,-445.919113,-445.918168,-445.960524,30.649,-1703.434048873,-1712.5674423681,-1721.4567348621,-1594.9647256601
gdb_39340,C1C2OCC3OCCC123,2.74757,1.84736,1.38186,1.958,74.09,-0.2297,0.0905,0.3202,973.8817,0.161663,-423.015242,-423.007983,-423.007038,-423.047032,28.742,-1854.8852285501,-1867.2170354181,-1877.8853159271,-1725.322817811
gdb_89366,CC12CC(O)C(C1)C=C2,2.65551,1.62205,1.31248,1.4272,81.89,-0.2341,0.0188,0.2529,1060.9068,0.184172,-387.103034,-387.095059,-387.094115,-387.134789,33.106,-2046.308731527,-2059.968974948,-2071.823874976,-1903.6094198731
gdb_35509,C#CC1CC2COC1O2,3.22432,1.47502,1.36027,1.7183,72.12,-0.2505,0.0499,0.3005,991.3918,0.137617,-421.79738,-421.790174,-421.789229,-421.829079,28.598,-1718.517482706,-1729.1054420631,-1738.587730562,-1602.2689304201
gdb_38644,C1C2OC3C=CC2OC13,2.88069,2.27663,1.97492,0.1885,70.16,-0.2267,0.0018,0.2285,789.3823,0.140009,-421.811109,-421.805548,-421.804604,-421.840596,24.988,-1727.1325537671,-1738.7527654291,-1748.235681437,-1609.4959515731
gdb_22238,C[NH2+]CC(=N[O-])C(C)O,1.98566,1.12883,0.85449,9.5747,86.52,-0.1261,0.0262,0.1523,1455.5417,0.179201,-457.431629,-457.420358,-457.419414,-457.468945,39.549,-1818.278236017,-1829.8683272471,-1841.7232272751,-1678.1962644021
gdb_54823,[O-]C(=O)C1C2NC=[NH+]C12,3.1642,1.85732,1.62773,3.1328,63.34,-0.2435,0.011,0.2545,840.4666,0.117427,-453.97025,-453.964361,-453.963417,-454.000429,24.582,-1529.7866208481,-1539.4226490521,-1547.71957305,-1425.339002816
gdb_122275,COCCC1(CN1)C=O,2.45941,1.0782,0.8892,2.4899,76.89,-0.2433,-0.0213,0.222,1389.705,0.169094,-440.258311,-440.248405,-440.247461,-440.294092,35.04,-1858.4664224131,-1870.025138193,-1881.287042216,-1724.4148122881
gdb_25021,N=C1OC=C(O1)C1CC1,4.102,1.12453,0.94867,3.7953,73.85,-0.2114,0.0196,0.2311,1221.003,0.125058,-437.892523,-437.884956,-437.884012,-437.925068,28.798,-1629.616400149,-1639.088648504,-1647.978568507,-1520.276094444
gdb_80668,OC1C2CC(C2)OC1=O,2.63373,1.83303,1.34266,3.5036,67.39,-0.2626,-0.0036,0.259,961.0699,0.13778,-458.986609,-458.97947,-458.978526,-459.018143,28.558,-1700.5845305041,-1711.213905455,-1720.696821463,-1583.9764155611
gdb_42427,C1CC(C1)OC(=O)C#N,4.61953,0.85753,0.78217,4.5666,71.85,-0.3126,-0.0674,0.2452,1432.739,0.123807,-437.908048,-437.899499,-437.898555,-437.94264,30.076,-1639.3584773741,-1648.214511891,-1657.104431894,-1531.302682592
gdb_55094,CC12CN1C(C2)C(N)=O,3.20381,1.12739,1.0898,3.3001,75.99,-0.2347,0.0342,0.2688,1210.8,0.15924,-419.207026,-419.198135,-419.19719,-419.241054,33.669,-1814.356304767,-1825.663389438,-1836.331669947,-1685.8380690041
gdb_64444,CC1(C)COCOC1=N,2.21525,1.74523,1.27046,1.693,75.64,-0.264,0.0144,0.2784,1076.1778,0.171331,-440.304248,-440.295394,-440.29445,-440.337417,33.836,-1887.292303346,-1899.511158594,-1910.773062617,-1751.601639713
gdb_2393,CC1CC11CCO1,5.19369,2.03559,1.81698,1.6209,64.52,-0.2205,0.0816,0.3021,771.1722,0.147904,-309.686061,-309.678913,-309.677969,-309.717168,26.513,-1592.69314308,-1603.3168704501,-1612.801041476,-1481.2124041761
gdb_58523,CC(O)C1(O)CN2CC12,2.77128,1.27986,1.22653,2.0374,73.79,-0.2326,0.0507,0.2834,1138.7692,0.169706,-440.229786,-440.220781,-440.219837,-440.262998,35.182,-1840.5667281881,-1852.690829577,-1863.9527336,-1704.903047442
gdb_53013,CC#CC12CCCC1N2,4.18546,0.87996,0.81862,1.6972,89.57,-0.2275,0.0507,0.2782,1502.0359,0.171937,-365.984631,-365.975642,-365.974697,-366.019587,33.302,-1960.081464819,-1972.2168613701,-1983.478137884,-1826.0242071131
gdb_52483,CC#CC#CC1CC1C,5.02805,0.5543,0.52144,0.4305,107.81,-0.2148,-0.0008,0.214,2161.0686,0.157184,-348.710475,-348.700131,-348.699187,-348.749107,36.026,-1936.992898673,-1947.3900952941,-1958.059003312,-1812.235951856
gdb_89258,CC1CC2(O)C3OC3C12,2.48832,1.78927,1.3337,0.9615,73.97,-0.2454,0.0648,0.3101,1015.1524,0.158038,-422.960783,-422.952656,-422.951712,-422.992836,32.452,-1820.7117159191,-1832.498844975,-1843.167752993,-1691.314340047
gdb_82231,OC1C2NC2C2CC1O2,2.47366,2.052,1.51735,2.5008,69.02,-0.2365,0.0608,0.2972,912.33,0.151046,-439.038585,-439.03181,-439.030865,-439.069424,28.357,-1720.9289997931,-1732.6753407641,-1742.750625268,-1597.1472019621
gdb_24787,c1nc2n(c(=O)n1)CC2,2.69911,2.05402,1.18398,5.2951,69.5,-0.2593,-0.0551,0.2043,958.3385,0.104227,-432.916634,-432.910013,-432.909069,-432.947927,24.83,-1484.213779723,-1492.501918595,-1500.205846588,-1387.098604356
gdb_110471,CCC1C2C3C4C2C1N34,4.55081,1.22049,1.17475,1.8487,80.84,-0.2246,0.0755,0.3001,1133.0189,0.172536,-365.925334,-365.918042,-365.917098,-365.957109,29.513,-1922.8720636461,-1936.0723429701,-1947.334246993,-1786.8186998111
gdb_46211,O=C1COC11C2CCC12,3.01266,1.54436,1.22344,1.3352,73.6,-0.2422,-0.03,0.2123,1037.3987,0.135394,-421.784901,-421.77727,-421.776326,-421.817245,29.132,-1710.686797895,-1721.008065927,-1730.490981935,-1594.842988914
gdb_108670,CC1=C(COCC1)CO,2.14969,1.39751,0.93054,2.512,82.21,-0.2366,0.0146,0.2512,1305.1807,0.18264,-424.230716,-424.221239,-424.220295,-424.265389,35.065,-1989.754482902,-2002.4715802961,-2014.3264803241,-1848.6302188381
gdb_83767,OC1C2OCC3C2C13O,2.5337,1.88204,1.47252,1.7093,66.3,-0.2438,0.076,0.3198,925.8985,0.136881,-458.926057,-458.918714,-458.917769,-458.957413,29.597,-1662.5876055361,-1673.088968651,-1682.57125715,-1545.867793991
gdb_122287,CCOCC12CC(C1)O2,4.56805,0.78162,0.75694,1.4639,80.43,-0.2337,0.0743,0.3081,1604.9959,0.18082,-424.149875,-424.140581,-424.139637,-424.185398,33.898,-1939.0260278331,-1951.857959374,-1963.712859402,-1798.4351464191
gdb_37957,C1N2C3CCCC=C1C23,2.94525,1.78743,1.40443,1.8339,83.5,-0.2234,-0.001,0.2224,981.5083,0.174214,-365.94612,-365.939108,-365.938163,-365.977024,29.587,-1935.91546572,-1949.291447564,-1960.552724078,-1799.315541546
gdb_11880,O=C1CC2(CO2)CN1,4.95431,1.54617,1.31622,3.9449,61.48,-0.2452,0.0299,0.2751,907.4766,0.119742,-399.822685,-399.815721,-399.814777,-399.854228,26.097,-1489.640477555,-1498.6019335841,-1506.899485091,-1388.798526237
gdb_59315,CC(O)C1CC(=O)C1O,3.04638,1.08447,0.88488,1.9803,72.42,-0.2354,-0.0312,0.2042,1320.4924,0.156172,-460.157548,-460.147654,-460.14671,-460.192627,36.049,-1807.5076715411,-1818.185364685,-1828.854272703,-1679.7531142311
gdb_127535,Cn1c(=O)n2c(n1)CC2,3.40839,1.52555,1.07547,3.5524,72.91,-0.2107,0.0203,0.2311,1083.9344,0.125896,-434.073099,-434.065002,-434.064058,-434.107784,28.468,-1582.054355494,-1591.19339657,-1600.083316573,-1473.696728883
gdb_36420,N#CCC1CC2CC2O1,4.50322,0.97287,0.87627,5.2721,75.89,-0.2536,0.035,0.2885,1316.5307,0.148673,-401.951939,-401.943934,-401.94299,-401.985204,30.201,-1803.233707742,-1814.2088401521,-1824.284752165,-1681.230270417
gdb_129321,N=C1ON=NC=C1C#N,3.17332,1.51882,1.02719,2.278,69.33,-0.2882,-0.1388,0.1495,1022.4405,0.065282,-447.684078,-447.676793,-447.675849,-447.716317,25.971,-1190.021245289,-1195.226432444,-1201.151372422,-1113.248029175
gdb_13793,CCC1NC1C(N)=O,4.12181,1.22531,1.10063,4.5759,69.87,-0.241,0.0226,0.2636,1140.4135,0.153357,-381.132398,-381.123262,-381.122318,-381.166755,32.386,-1671.3746140631,-1681.6387787761,-1691.715318298,-1552.1899471661
gdb_81321,CN1C2CC1C(=C2)C#N,3.96933,1.14488,1.06445,4.9997,81.67,-0.2293,-0.0514,0.1779,1164.9066,0.136992,-380.826858,-380.819281,-380.818336,-380.858828,29.583,-1712.815935932,-1723.1710894501,-1732.653377949,-1596.6332720911
gdb_22811,CC1=CCOCC1=NO,2.27639,1.55499,0.95257,1.1495,80.89,-0.2259,-0.0278,0.1981,1211.6549,0.147384,-439.056743,-439.048095,-439.047151,-439.089952,32.558,-1732.3233082151,-1742.894324829,-1752.970236842,-1610.028706714
gdb_119779,COCC1=CC(O)CC1,3.65099,0.82717,0.71878,2.9521,82.41,-0.2395,0.018,0.2575,1625.7195,0.181751,-424.225567,-424.215785,-424.214841,-424.261028,35.229,-1986.5234390611,-1999.0491462101,-2010.904046238,-1845.8936520891
gdb_17831,CC(=O)C1C2CCN12,4.26103,1.65096,1.4549,1.8575,69.59,-0.2377,-0.0244,0.2133,915.8624,0.141852,-363.830823,-363.823213,-363.822269,-363.863201,28.238,-1631.0803786461,-1641.414196858,-1650.897740375,-1517.647459243
gdb_123890,c1nc(nnn1)N2CC2,4.74599,1.27344,1.04004,4.2755,72.69,-0.2456,-0.0798,0.1658,1082.9354,0.102362,-428.99736,-428.990293,-428.989349,-429.029447,25.525,-1373.994961418,-1382.002603767,-1389.70653176,-1277.017838031
gdb_69318,CC1(C)OCC2(O)CC12,2.82344,1.35976,1.27794,1.2021,77.89,-0.2467,0.0728,0.3194,1120.1122,0.181013,-424.225502,-424.216411,-424.215466,-424.258335,36.061,-1986.4826509761,-1999.441966844,-2011.296239363,-1844.203770352
gdb_83566,OC1C2CCC1N2C=O,3.11942,1.29856,1.18131,3.2675,73.82,-0.2388,0.0219,0.2607,1096.2291,0.148963,-439.083928,-439.076075,-439.075131,-439.116402,30.202,-1749.3821403801,-1760.4520266491,-1770.527938662,-1626.6263197641
gdb_58021,CC(C)C(C#N)C(N)=O,1.90631,1.52533,0.91224,1.887,76.5,-0.269,0.0008,0.2697,1289.6063,0.157629,-419.265725,-419.255452,-419.254508,-419.301794,37.028,-1851.190455558,-1861.6303227911,-1872.299230809,-1723.952965664
gdb_42847,O=C1C2NC1C1CCC21,2.62382,1.87725,1.59838,3.4947,73.94,-0.2405,-0.0115,0.229,916.5878,0.150529,-401.916534,-401.909767,-401.908823,-401.947596,27.693,-1781.016751597,-1792.768740149,-1802.844652162,-1657.630911945
gdb_60369,CC(C)COC(C)C=O,3.64509,0.69601,0.60622,2.7857,83.77,-0.2534,-0.0269,0.2265,1882.1848,0.201219,-425.439061,-425.427599,-425.426654,-425.476877,40.064,-2120.1502255931,-2133.39882311,-2146.439087639,-1967.627260544
gdb_91709,OC1CC2CC1N=CO2,2.5982,1.80454,1.58779,3.383,70.36,-0.2427,0.0243,0.2671,924.2698,0.150862,-439.101544,-439.094423,-439.093479,-439.13297,28.684,-1760.4363389241,-1771.965561781,-1782.041473794,-1637.0228888761
gdb_98467,CCC1(CN1)C(=O)CO,2.35444,1.21898,0.95817,3.9594,75.7,-0.2542,-0.0274,0.2268,1307.9678,0.169136,-440.277172,-440.267329,-440.266385,-440.312184,35.983,-1870.3018696621,-1881.9001185091,-1893.1620225321,-1735.767705116
gdb_61978,CC(=O)OCC(O)C#C,4.37539,0.84783,0.8108,2.2038,71.51,-0.2708,0.0012,0.272,1440.7698,0.132365,-458.959747,-458.949675,-458.948731,-458.995792,35.285,-1683.7283837461,-1692.5172748001,-1702.000190808,-1569.950961902
gdb_10087,C(C(CO)NC=O)O,3.03091,1.42516,1.18597,1.4529,61.51,-0.2562,0.022,0.2782,1042.7909,0.142216,-438.154027,-438.145266,-438.144322,-438.187837,31.137,-1560.5420919561,-1570.152392291,-1579.635935808,-1447.495718097
gdb_67234,CC12C3CC1N(C=O)C23,3.76677,1.25154,1.17646,4.2158,77.76,-0.2285,0.0206,0.2491,1108.7176,0.147843,-401.912444,-401.904612,-401.903668,-401.944806,30.032,-1778.450239787,-1789.533931254,-1799.609843267,-1655.8801618351
gdb_130157,C(=N)Nc1[nH]nc(n1)N,5.68912,1.01156,0.85962,3.6858,72.23,-0.1987,-0.0051,0.1936,1270.4249,0.11657,-446.346314,-446.338435,-446.337491,-446.3787,29.672,-1444.019945746,-1452.405976022,-1460.70290002,-1340.236859745
gdb_45707,C1CN2C(=O)CN=C2N1,3.10336,1.68279,1.12028,4.4955,71.28,-0.2283,0.0088,0.2371,1030.2016,0.128311,-434.126327,-434.119168,-434.118224,-434.15811,27.067,-1615.455404546,-1625.1830490641,-1634.072969067,-1505.276746817
gdb_85026,CC1OC(=O)C(C)C1=O,2.24975,1.66648,1.05372,1.9402,68.62,-0.258,-0.0468,0.2112,1132.51,0.134172,-459.036218,-459.02726,-459.026316,-459.070456,32.023,-1731.7146244851,-1741.2025605651,-1750.6854765731,-1616.803293878
gdb_94210,CC1(CC#C)CCC1O,3.09856,1.04375,0.96001,1.7207,84.08,-0.2512,0.0517,0.303,1321.9133,0.179822,-387.048883,-387.038848,-387.037904,-387.08351,37.956,-2012.3284916681,-2024.6960665491,-2036.550966577,-1871.4313858621
gdb_79430,OC1C2C3CC2(C=O)C13,3.6693,1.25454,1.06085,2.8207,74.18,-0.2468,-0.0285,0.2182,1118.9059,0.13514,-421.75231,-421.744552,-421.743608,-421.784678,29.658,-1690.2356520761,-1700.477226465,-1709.960142473,-1574.4069033111
gdb_81135,OC1C2CC1(CC#N)O2,3.44502,1.13558,1.02209,5.4849,69.34,-0.2549,0.0314,0.2863,1166.9041,0.123127,-437.825788,-437.817562,-437.816618,-437.859085,30.571,-1587.7395870341,-1596.7983069581,-1605.688226961,-1478.871168097
gdb_24006,C#Cc1c[nH]cc1C#C,1.99232,1.86079,0.96215,3.2265,86.35,-0.2139,0.0024,0.2162,1142.6509,0.100456,-362.390485,-362.382389,-362.381445,-362.422939,31.2,-1588.277362247,-1595.641807871,-1603.345735864,-1492.762962339
gdb_8977,C#CC#CC(=O)C=O,4.66164,1.00856,0.82917,2.1258,74.01,-0.2686,-0.1206,0.148,1241.1403,0.056957,-380.091854,-380.083936,-380.082991,-380.125051,26.496,-1180.6694786621,-1184.590154894,-1189.922098867,-1114.600938579
gdb_12966,CC1C2OC(C)C12C,2.24694,2.20453,1.70169,1.683,75.09,-0.2268,0.0834,0.3102,933.5897,0.175605,-348.973088,-348.964468,-348.963523,-349.005448,32.667,-1868.6144979611,-1880.980817824,-1892.242721847,-1735.421947657
gdb_132267,Cc1cc(=O)[nH]c(c1)F,1.93507,1.74828,0.92371,3.4835,72.68,-0.2183,-0.0319,0.1864,1177.6881,0.112694,-461.991894,-461.984109,-461.983165,-462.024351,29.379,-1595.4127670861,-1603.859665735,-1612.156589733,-1492.7899452261
gdb_18721,CC1COCC2OC12,3.18702,2.17076,1.4914,1.0967,66.96,-0.2503,0.0799,0.3302,876.6638,0.155061,-384.928349,-384.921123,-384.920179,-384.959599,27.877,-1704.2071399611,-1715.670474373,-1725.747013895,-1583.432992767
gdb_128166,CNc1c(cn[nH]1)OC,2.31682,1.41877,0.92831,2.1763,76.22,-0.1905,0.032,0.2225,1271.4714,0.148708,-435.256614,-435.24727,-435.246326,-435.292003,32.828,-1696.8690497151,-1707.002692556,-1717.078604569,-1575.582227668
gdb_6087,CC(C)CCC(=O)C,4.36088,0.87271,0.76693,2.5631,79.26,-0.2414,-0.0069,0.2346,1551.9028,0.196729,-350.242898,-350.232322,-350.231378,-350.279945,36.926,-2037.5800813371,-2050.4960990841,-2062.944622626,-1893.9577039441
gdb_25707,CC#CCc1ncco1,4.43779,0.81055,0.74834,1.5782,78.58,-0.2391,0.0043,0.2433,1537.2184,0.12403,-400.758522,-400.749654,-400.74871,-400.795461,30.241,-1682.2054194031,-1690.8619060581,-1699.751826061,-1575.8784119161
gdb_75263,CC1=NCC2=NCCN12,3.03739,1.64032,1.09699,3.1614,79.35,-0.2102,0.0037,0.2139,1090.8392,0.150186,-398.16698,-398.159083,-398.158138,-398.199631,29.329,-1777.298760772,-1788.341036645,-1798.416321149,-1654.549842755
gdb_27948,Cc1cc(ncn1)C=O,3.16159,1.28539,0.91903,1.797,76.15,-0.2606,-0.0893,0.1713,1203.6532,0.113276,-416.880391,-416.872452,-416.871507,-416.913817,28.103,-1610.07514238,-1618.4254046431,-1626.7217011321,-1507.9210697431
gdb_2535,CNC(CN)C#N,3.11621,2.13805,1.34454,4.7523,61.69,-0.2349,0.0324,0.2673,892.4219,0.137404,-321.949791,-321.941525,-321.940581,-321.982264,28.838,-1448.706810467,-1457.739175013,-1466.630350034,-1344.100432658
gdb_120219,CCCC1C2CC1OC2,4.21394,0.84421,0.82601,1.7539,85.55,-0.2316,0.0878,0.3194,1535.4488,0.207242,-388.271651,-388.262947,-388.262003,-388.305465,33.818,-2151.7747966661,-2166.7546915141,-2179.795583552,-1996.9965642711
gdb_97904,OCC#CCC(O)C#C,5.39529,0.54959,0.52197,2.887,80.8,-0.2509,0.0234,0.2744,2044.0682,0.132082,-421.745184,-421.734475,-421.733531,-421.782942,36.83,-1685.7640229421,-1694.153818272,-1703.6367342801,-1573.317547687
gdb_108282,CCC12COC1C(=N)N2,2.90956,1.32642,1.06007,4.3066,77.8,-0.2336,0.0159,0.2495,1186.7487,0.159402,-419.175009,-419.166454,-419.16551,-419.208282,32.477,-1794.2653491141,-1805.783276809,-1816.452184827,-1665.273344056
gdb_77025,CN1C(CC#N)C1C#N,2.9212,1.08204,0.98159,2.5373,73.93,-0.2673,-0.0084,0.259,1225.2211,0.123448,-396.920441,-396.911337,-396.910393,-396.955062,31.884,-1622.935939335,-1631.443706357,-1640.33362636,-1514.79417582
gdb_103698,CC1(CO)OC1(C)C#C,2.29483,1.37477,0.99532,1.8578,78.4,-0.2579,0.022,0.2799,1239.7008,0.154779,-422.975936,-422.965587,-422.964643,-423.01087,38.045,-1830.220359796,-1840.6131638541,-1851.2820718721,-1702.630837353
gdb_43504,N=C1NC(=CC1=O)C#N,4.00525,1.15249,0.89497,0.7318,73.96,-0.2605,-0.1221,0.1384,1165.15,0.078516,-431.713547,-431.705969,-431.705025,-431.746023,27.272,-1357.117479354,-1363.027986625,-1369.545922608,-1274.115608906
gdb_82174,CC1C2CC2C2(C)OC12,2.74892,1.61047,1.26292,1.8125,81.17,-0.2508,0.0843,0.3351,1091.9684,0.182693,-387.080864,-387.072519,-387.071574,-387.11316,33.443,-2032.3968569971,-2045.8249220881,-2057.679194607,-1890.0370277121
gdb_128799,COCc1[nH]nc(n1)N,6.67813,0.8106,0.73018,2.7143,71.91,-0.2069,0.027,0.2339,1523.0863,0.13743,-451.343569,-451.334555,-451.33361,-451.378344,31.84,-1602.829923466,-1612.2814640241,-1621.7637525231,-1487.53518486
gdb_32947,Cc1ccc(o1)COC,4.14053,0.86427,0.75344,0.8626,82.2,-0.2107,0.0153,0.226,1558.7716,0.158037,-423.051905,-423.042489,-423.041544,-423.087118,33.229,-1877.891591017,-1888.869860972,-1899.538141481,-1750.477143585
gdb_82767,CC1C2OC3C2OCC13,2.84055,1.86252,1.50624,1.2094,72.92,-0.2456,0.0781,0.3237,940.4045,0.162007,-423.006809,-423.000038,-422.999094,-423.03763,28.193,-1849.593445153,-1862.2314764131,-1872.900384431,-1719.422978193
gdb_83695,OC1C2COC2C1C=O,2.32323,1.82369,1.46328,2.9885,67.26,-0.2552,-0.0394,0.2158,952.872,0.135623,-458.927855,-458.919934,-458.91899,-458.961143,29.387,-1663.7158667181,-1673.854529631,-1683.337445639,-1548.208402561
gdb_3280,O=C1CC2OCC12,5.49452,2.56783,2.07208,1.9615,53.68,-0.2494,-0.031,0.2184,622.9238,0.1018,-344.430692,-344.424922,-344.423977,-344.46045,21.393,-1296.4561843241,-1304.389780611,-1311.501340108,-1210.614835651
gdb_11713,OC1CC2(CC12)C#C,5.72482,1.35132,1.23318,1.3321,72.71,-0.2334,0.0376,0.271,980.5819,0.129444,-346.539287,-346.531642,-346.530698,-346.570878,29.569,-1597.08570608,-1606.509636242,-1615.400183754,-1490.1525248991
gdb_96174,CC1CCCC2COC12,2.12072,1.81649,1.12982,1.6354,84.88,-0.2393,0.0777,0.317,1168.6505,0.208452,-388.296957,-388.28857,-388.287626,-388.329777,33.22,-2167.6545394201,-2182.8333546211,-2195.874246659,-2012.2525630791
gdb_99221,CCC(=O)OCC(=O)C,4.02392,0.81623,0.8035,2.5268,72.99,-0.2528,-0.0173,0.2356,1548.9875,0.15516,-460.224794,-460.214143,-460.213199,-460.262464,35.994,-1849.7051417551,-1859.907810586,-1870.576718604,-1723.5764602641
gdb_104378,COC1(C)CNCC1=O,2.42945,1.47782,1.20838,1.838,74.78,-0.2139,-0.0262,0.1877,1129.0512,0.170095,-440.288797,-440.279375,-440.278431,-440.323012,34.893,-1877.596661787,-1889.459091923,-1900.720995946,-1742.562372568
gdb_103670,CCC1(C)CC(O1)C#N,3.67926,0.95313,0.92609,4.4842,79.69,-0.274,0.0051,0.2791,1362.9413,0.169404,-403.156925,-403.147295,-403.146351,-403.191859,35.31,-1931.5216477021,-1943.2541834751,-1954.516087498,-1797.1945611261
gdb_43231,O=C1C=C(C#C)C2CN12,3.84798,1.24836,0.99724,4.5419,80.06,-0.2554,-0.0791,0.1763,1120.3135,0.100927,-399.526133,-399.518825,-399.517881,-399.557964,28.001,-1536.7218503161,-1544.580145523,-1552.284073516,-1440.5604886291
gdb_80545,CC1C2CC(O)C1C2O,2.50232,1.45304,1.2347,1.4551,77.87,-0.2481,0.0706,0.3187,1116.2018,0.183035,-424.206926,-424.198176,-424.197231,-424.239537,34.775,-1974.8260437921,-1987.9993402291,-1999.853612748,-1832.40785617
gdb_92302,CC1CC2COC(=O)N12,2.37833,1.95883,1.23922,4.9423,71.2,-0.2497,0.0376,0.2873,1019.9303,0.149382,-439.118723,-439.110896,-439.109952,-439.151646,29.357,-1771.2163160351,-1782.3025175381,-1792.3784295511,-1648.7422469601
gdb_61815,CC(OC=O)C1(O)CC1,2.69623,1.08992,0.89711,3.5504,72.99,-0.2728,0.0047,0.2775,1328.7773,0.156014,-460.169965,-460.160099,-460.159155,-460.205505,35.686,-1815.2994507941,-1825.99471419,-1836.6636222081,-1687.8341751331
gdb_96420,OC1COCCC1C#C,2.05238,1.64982,1.19233,0.6226,76.25,-0.2421,0.0494,0.2915,1108.0841,0.159218,-422.992947,-422.984208,-422.983264,-423.025934,33.747,-1840.8949153951,-1852.2980089431,-1862.966916961,-1712.083632929
gdb_121043,CCCC1OCC(=O)O1,3.87044,0.85223,0.7334,2.9149,72.88,-0.2717,0.0046,0.2763,1562.9407,0.158618,-460.213027,-460.203958,-460.203013,-460.247833,32.414,-1842.3212433521,-1853.516631421,-1864.18491193,-1714.3953760851
gdb_8073,CC12CC(C1)C=CC2,3.4902,2.16598,1.7168,0.2122,78.94,-0.2298,0.0251,0.2549,850.9174,0.179287,-311.875552,-311.868658,-311.867714,-311.905859,29.015,-1944.0856329001,-1957.535660806,-1968.798192338,-1809.8608302911
gdb_17878,O=C1C2CNCC1O2,3.41575,2.11733,1.98908,1.9218,60.51,-0.2374,-0.0227,0.2147,746.0023,0.121345,-399.780678,-399.774419,-399.773475,-399.811012,24.368,-1463.2807069921,-1472.6845568661,-1480.982108373,-1361.6800972931
gdb_68431,OC12CC(C1)CC2C#C,2.65115,1.58808,1.24124,1.3571,80.74,-0.2503,0.045,0.2953,1059.6191,0.159258,-385.8482,-385.839928,-385.838984,-385.880761,32.909,-1886.7407229351,-1898.437490695,-1909.106398713,-1757.9181453071
gdb_81925,CC1C2NC2C(=O)C1O,2.49796,1.63487,1.30162,4.6003,71.55,-0.2289,-0.0292,0.1998,1030.385,0.148622,-439.083725,-439.075656,-439.074712,-439.116088,31.358,-1749.2547560531,-1760.189100378,-1770.265012391,-1626.429281938
gdb_25589,c1c(ocn1)COC=O,4.59714,0.90413,0.811,3.429,65.38,-0.2624,-0.0247,0.2377,1336.0236,0.101313,-473.866113,-473.858292,-473.857348,-473.900388,26.708,-1476.7106546101,-1484.245782682,-1491.949710675,-1381.5708775751
gdb_98671,COC(=O)C1CC(C)O1,4.0015,0.95058,0.87749,2.2969,72.93,-0.2497,-0.0015,0.2482,1395.3601,0.157628,-460.179436,-460.169813,-460.168868,-460.215663,33.584,-1821.2425885331,-1832.090336616,-1842.758617125,-1694.208411555
gdb_48969,O=CC12CN3CCC1C23,3.86228,1.36351,1.19761,2.306,76.45,-0.2321,-0.0298,0.2023,1053.6177,0.149436,-401.919688,-401.912458,-401.911513,-401.951413,28.365,-1782.995914983,-1794.457366868,-1804.532651372,-1660.0261137981
gdb_123438,C(C1CN1)C1=NNN=C1,4.96154,0.90646,0.83904,1.6394,73.61,-0.2463,-0.0057,0.2406,1362.1396,0.139254,-414.16266,-414.154837,-414.153893,-414.196944,28.381,-1625.983750548,-1636.183281834,-1645.666197842,-1510.636928695
gdb_53888,NC(=O)C(=O)COC=N,4.50043,0.82242,0.71878,4.1657,65.19,-0.2512,-0.0812,0.17,1488.575,0.110514,-491.116731,-491.107258,-491.106314,-491.152319,32.539,-1485.0289139141,-1492.415322353,-1500.712246351,-1383.719468391
gdb_24675,c1coc(=NC2CC2)o1,4.53169,1.14869,0.98849,3.032,72.5,-0.2083,0.0152,0.2235,1179.9971,0.124691,-437.871419,-437.863845,-437.862901,-437.904016,28.628,-1616.373450213,-1625.8413060051,-1634.731226008,-1507.065774976
gdb_96881,CN=C1CC(O1)C(C)O,3.34161,0.96467,0.91305,2.1052,78.67,-0.2514,0.0296,0.281,1399.1098,0.169062,-440.286473,-440.276556,-440.275612,-440.32187,35.659,-1876.138330871,-1887.6901440521,-1898.952048075,-1741.84575729
gdb_55503,CC(=N)OC(=O)C(C)=O,3.48866,0.9634,0.88678,2.5894,67.93,-0.2578,-0.0769,0.1809,1358.8509,0.119982,-475.070598,-475.060551,-475.059606,-475.107382,33.736,-1604.6842125611,-1612.599611087,-1621.488903581,-1497.747893835
gdb_98543,CNC(=O)C12CC1CO2,3.39945,1.20373,0.98077,2.5783,74.84,-0.2407,0.0185,0.2592,1232.4601,0.147368,-439.076119,-439.067303,-439.066359,-439.110176,32.015,-1744.4819225991,-1754.947517701,-1765.023429714,-1622.71944873
gdb_23026,CCC1OC1C(C)=NO,3.50118,0.83568,0.78272,1.4524,80.49,-0.24,-0.0016,0.2384,1543.0001,0.168055,-440.231574,-440.221421,-440.220477,-440.267262,36.705,-1841.6887142801,-1853.0924353371,-1864.35433936,-1707.5787458181
gdb_74167,NC1=CC(=N)OC1C#C,2.70777,1.41847,1.003,4.9958,78.38,-0.2205,-0.0078,0.2127,1142.8379,0.112675,-416.795733,-416.787544,-416.786599,-416.828462,31.336,-1556.951485458,-1565.144870471,-1573.44116696,-1454.360039048
gdb_238,C(C#N)C(=O)N,9.72555,2.25446,1.8741,6.7117,43.68,-0.2741,0.0051,0.2792,603.7082,0.072367,-301.394865,-301.38819,-301.387246,-301.426589,21.668,-1017.289980404,-1021.988767796,-1027.322594296,-954.820204436
gdb_15807,CCNC(=O)C1CO1,3.55522,1.28064,1.06921,2.5491,66.04,-0.2473,0.0175,0.2649,1143.1262,0.141521,-401.011428,-401.002799,-401.001855,-401.04582,30.12,-1607.7357888281,-1617.42954786,-1626.913091377,-1495.310648879
gdb_39491,C1CCC2OC2C=CC1,2.16563,1.85988,1.25521,1.4816,83.72,-0.2363,0.0089,0.2453,1082.24,0.185235,-387.081493,-387.073654,-387.07271,-387.11339,31.754,-2032.7915601581,-2046.537144803,-2058.392044831,-1890.181354782
gdb_105668,CC1OCC1(CO)C=O,1.98068,1.42023,1.14144,2.4039,71.66,-0.2537,-0.0305,0.2232,1181.1241,0.156458,-460.143541,-460.133667,-460.132723,-460.178976,34.835,-1798.7181529781,-1809.4083963021,-1820.07730432,-1671.186988872
gdb_1112,CC(=O)CC(=O)C,4.10896,1.96497,1.54732,1.4832,58.71,-0.2492,-0.0424,0.2068,819.2534,0.121652,-345.700085,-345.691786,-345.690842,-345.733546,28.109,-1465.160096447,-1473.283827961,-1481.582006977,-1368.271451829
gdb_104736,CCC1(CO)NC1(C)C,2.1589,1.32756,0.96546,2.9069,86.54,-0.2319,0.0624,0.2943,1354.0282,0.214893,-405.526494,-405.515236,-405.514292,-405.562786,41.398,-2162.7442814951,-2177.0094435921,-2190.643331635,-2002.5274285971
gdb_121515,CCOCC#CC#CC,8.17644,0.40398,0.3887,0.7278,102.53,-0.229,-0.0113,0.2177,2808.5885,0.155607,-385.840632,-385.829427,-385.828483,-385.88067,36.983,-1881.9917348231,-1891.848018686,-1902.516926704,-1757.861041988
gdb_117260,CCOC(=O)C1CCN1,4.1253,0.85956,0.77878,2.3002,76.26,-0.2276,0.0106,0.2383,1537.7663,0.170723,-440.299162,-440.289531,-440.288587,-440.335247,33.738,-1884.1007925721,-1895.832073327,-1907.09397735,-1750.239945183
gdb_75338,CC1=CCN2CC2C1=O,2.6444,1.66585,1.16183,3.0875,79.52,-0.2334,-0.0487,0.1847,1076.9304,0.148478,-401.958924,-401.950938,-401.949994,-401.991379,30.621,-1807.6168581071,-1818.6039131881,-1828.679825201,-1685.105138492
gdb_31806,CCc1cnc(nc1)C,4.57789,0.9776,0.87172,2.0698,85.76,-0.2394,-0.0327,0.2067,1396.4755,0.160005,-382.143492,-382.134459,-382.133515,-382.179172,32.156,-1911.164000724,-1922.3826066261,-1933.051514644,-1783.938433501
gdb_118820,CCCC1(C)NC1C=O,2.42546,0.90698,0.75488,3.39,84.79,-0.2442,-0.026,0.2183,1607.0266,0.191896,-404.344441,-404.333968,-404.333024,-404.38056,37.797,-2048.8470054321,-2061.8276566061,-2074.275552639,-1901.8925552491
gdb_44887,O=C1OC2CC1C21CC1,3.10055,1.54514,1.36426,4.4514,72.32,-0.2577,0.0137,0.2714,986.9653,0.137496,-421.823029,-421.816125,-421.815181,-421.854236,27.915,-1734.6124610471,-1745.389928122,-1754.87284413,-1618.055174333
gdb_41095,C1C2CC34COC23C1C4,2.8798,1.93044,1.79351,1.6277,77.63,-0.225,0.0596,0.2846,881.3329,0.161487,-385.793198,-385.786697,-385.785753,-385.823528,27.882,-1852.2264729171,-1865.0345591161,-1875.703467134,-1722.0039227101
gdb_52467,CC#CC#CC(=O)C#C,5.05539,0.55632,0.50274,4.6453,101.72,-0.2535,-0.0912,0.1622,2076.6396,0.085547,-382.220338,-382.210572,-382.209628,-382.258772,32.31,-1493.7795269191,-1499.2074797691,-1506.318411757,-1408.7551949641
gdb_93366,CC1COC(=N)C2OC12,2.84814,1.58463,1.21015,3.7131,73.3,-0.2665,-0.0022,0.2644,1054.0186,0.148835,-439.08072,-439.07279,-439.071846,-439.113322,30.331,-1747.369091508,-1758.390659584,-1768.466571597,-1624.693592044
gdb_80918,OC1C2OC1(C)C21CC1,2.81351,1.43548,1.26636,1.8678,76.25,-0.2446,0.0784,0.323,1083.1299,0.157666,-422.942691,-422.934325,-422.933381,-422.975137,33.065,-1809.3588230911,-1820.995977496,-1831.664885514,-1680.208058256
gdb_38699,C1C2CC3CC12N=CO3,2.72193,2.18513,1.65424,2.1001,74.49,-0.2199,0.0165,0.2364,866.3257,0.151384,-401.930643,-401.924367,-401.923423,-401.960794,27.057,-1789.870276078,-1801.9303715491,-1812.006283562,-1665.9127757271
gdb_90239,CC1CC23CN1C2CO3,2.8321,1.66693,1.45189,0.9328,78.66,-0.2214,0.0374,0.2589,995.2043,0.172068,-403.004567,-402.997186,-402.996242,-403.035843,30.85,-1835.91563148,-1849.0594349941,-1860.321339017,-1699.2931169821
gdb_36205,N#CCC12COC1CO2,3.51111,1.19862,1.05822,4.1799,68.45,-0.2641,0.0144,0.2784,1130.1982,0.124063,-437.849615,-437.841713,-437.840769,-437.882828,28.809,-1602.691243977,-1611.9532768171,-1620.84319682,-1493.770114284
gdb_87722,CC1OC2(CC2O)C1C,2.37065,1.37197,1.17729,2.9202,78.5,-0.2286,0.07,0.2985,1185.2266,0.180344,-424.194948,-424.185399,-424.184454,-424.229287,36.248,-1967.3097409901,-1979.9816577361,-1991.835930255,-1825.9758889201
gdb_26174,CN(C)c1ccoc1O,2.67964,1.32356,1.07614,2.2725,74.71,-0.1948,0.0353,0.2301,1180.6367,0.147117,-439.091826,-439.082957,-439.082013,-439.125504,33.032,-1754.3382064621,-1764.7705435871,-1774.8464556001,-1632.337906682
gdb_114934,OCC1CC=C(C1)C#C,4.21244,0.86843,0.80163,1.1691,87.3,-0.2229,-0.0133,0.2097,1449.4752,0.158609,-385.871838,-385.862699,-385.861755,-385.905945,34.26,-1901.5737806771,-1912.726498134,-1923.395406152,-1773.721331963
gdb_15661,CCN1CC=CC1=O,3.30991,1.84361,1.287,4.0011,71.05,-0.2356,-0.0255,0.2101,962.1971,0.143135,-363.914973,-363.907213,-363.906269,-363.947697,28.232,-1683.885260996,-1694.1249528581,-1703.608496375,-1570.669459707
gdb_11262,CC1CN=C(O1)C#C,5.07608,1.40958,1.18595,1.6275,70.73,-0.2453,-0.0279,0.2174,1004.8771,0.118297,-362.648619,-362.640954,-362.64001,-362.681026,27.901,-1517.088348724,-1525.6105484531,-1533.90809996,-1417.044588854
gdb_8844,CN(C=O)C(=O)CO,4.77866,1.23173,0.99149,2.1962,60.09,-0.2744,-0.0434,0.231,1103.8107,0.11719,-436.983263,-436.974626,-436.973682,-437.016875,29.652,-1453.7287649941,-1461.639770957,-1469.937322464,-1353.929106125
gdb_38624,C1CC23OC2CN2C1C32,2.60314,2.28752,1.64059,2.2634,73.06,-0.2301,0.0716,0.3016,866.3948,0.150678,-401.889599,-401.883324,-401.88238,-401.919808,26.889,-1764.114796682,-1776.175519662,-1786.251431675,-1640.193691853
gdb_46382,O=C1CCC1OC1CC1,3.58592,0.98742,0.85753,2.2412,77.15,-0.2278,-0.0255,0.2023,1391.5288,0.157606,-423.004412,-422.995621,-422.994676,-423.038875,32.458,-1848.0893060801,-1859.45976916,-1870.128049669,-1720.204226898
gdb_44552,O=C1NC2C3CC3C2N1,3.49044,1.48902,1.43076,4.2356,70.43,-0.2326,0.0665,0.2992,955.9176,0.139295,-418.025666,-418.018644,-418.0177,-418.057018,28.258,-1700.893892441,-1711.596685945,-1721.079601953,-1584.067404366
gdb_94618,CC1OCC1OC1CC1,3.4736,0.98193,0.84846,2.0708,79.1,-0.2435,0.0764,0.3199,1424.7243,0.181018,-424.181169,-424.171796,-424.170851,-424.216534,34.223,-1958.6632944791,-1971.445652809,-1983.2999253281,-1817.9732666431
gdb_16784,N=C1OC(=O)C2CC12,3.56853,2.24767,1.51795,2.8373,60.07,-0.2777,-0.0259,0.2518,786.3329,0.097232,-398.642158,-398.636063,-398.635119,-398.672436,23.403,-1376.700780226,-1384.430436088,-1391.541995585,-1288.435991795
gdb_107368,OCC12CC(=O)CC1N2,3.3829,1.15458,0.97644,1.8708,71.38,-0.2512,-0.0289,0.2223,1210.6633,0.147993,-439.088775,-439.080484,-439.07954,-439.122197,31.447,-1752.4236765031,-1763.2187138301,-1773.294625843,-1630.2627344191
gdb_36254,C#CCN1C2C3CC2C13,5.266,1.01469,0.98095,1.4661,82.32,-0.2195,0.0464,0.2659,1241.6936,0.146879,-364.668382,-364.660739,-364.659795,-364.700809,30.217,-1761.974990992,-1773.177909169,-1783.253821182,-1639.701724797
gdb_110233,CCC1C2C(=O)CC12O,1.95867,1.52332,1.01802,2.4255,76.94,-0.2376,-0.0086,0.229,1228.071,0.157481,-423.017638,-423.008616,-423.007672,-423.051581,34.145,-1856.388740114,-1867.6142486151,-1878.2831566331,-1728.1773562521
gdb_68889,CC12CC1(C)C=CCO2,2.33892,1.81982,1.24997,0.9431,84.18,-0.2145,0.0175,0.232,1088.9579,0.181975,-387.087255,-387.078483,-387.077539,-387.119885,34.768,-2036.4072670161,-2049.5673857641,-2061.422285792,-1894.2570257371
gdb_44780,O=C1CC2OC11CCC21,2.43612,2.1238,1.56166,2.864,72.43,-0.2344,-0.025,0.2094,899.6875,0.136401,-421.733623,-421.726781,-421.725837,-421.764562,28.184,-1678.5093913931,-1689.3257640261,-1698.808680034,-1561.783932267
gdb_103677,CC1(CO)CC(C1)C=O,3.54268,0.83699,0.78223,3.3758,79.98,-0.245,-0.0223,0.2227,1512.1583,0.180168,-424.223856,-424.213873,-424.212929,-424.259377,36.508,-1985.4497711621,-1997.849349002,-2009.70424903,-1844.85763473
gdb_116371,COC1CCOC=NC1,3.2,1.12401,0.88842,1.8854,77.22,-0.2343,0.0169,0.2511,1323.1877,0.171558,-440.276439,-440.267396,-440.266452,-440.310909,32.78,-1869.8419055651,-1881.942161612,-1893.204065635,-1734.967631141
gdb_106732,CCC12CC=CC1(C)N2,2.4713,1.49701,1.10374,1.643,87.07,-0.2208,0.0207,0.2415,1204.893,0.194157,-367.209485,-367.200379,-367.199435,-367.24285,35.577,-2100.836753591,-2114.6758370771,-2127.12373311,-1952.410167294
gdb_75471,CC1=CCOC1C1CC1,2.61778,1.35694,0.95164,1.6067,85.64,-0.2249,0.0248,0.2497,1279.8522,0.182388,-387.086992,-387.078025,-387.077081,-387.121046,33.645,-2036.2422321491,-2049.2799866421,-2061.13488667,-1894.985563686
gdb_33410,N#CC(C1CC1)C1CN1,1.95331,1.44928,0.88974,3.2353,79.73,-0.2609,0.0253,0.2861,1308.1916,0.159749,-382.038772,-382.029803,-382.028859,-382.073336,32.779,-1845.451258244,-1856.7100247221,-1867.37893274,-1717.525390977
gdb_20290,C1CC1C1C2CC1C2,4.9832,1.46495,1.38503,0.151,78.78,-0.2685,0.0951,0.3636,984.0107,0.179144,-311.798674,-311.791708,-311.790763,-311.830129,28.007,-1895.843995998,-1909.2488432561,-1920.510747279,-1762.339573721
gdb_54611,CC1=C(C[NH2+]C1)C([O-])=O,2.44851,1.45107,0.9366,14.4858,78.07,-0.1736,-0.0219,0.1517,1219.9765,0.148859,-439.069339,-439.060508,-439.059564,-439.10341,31.975,-1740.2274115791,-1750.6835940461,-1760.759506059,-1618.473722836
gdb_70739,CC12CC1COCCO2,2.53158,1.60451,1.20692,0.5677,78.55,-0.234,0.0842,0.3182,1108.727,0.183622,-424.20979,-424.20156,-424.200616,-424.242026,33.014,-1976.6232295681,-1990.122830685,-2001.9777307131,-1833.9697260711
gdb_59286,CC(C)N1C=CCC1=O,2.56876,1.31703,1.0826,3.0754,81.71,-0.2067,0.0013,0.2081,1221.7239,0.170472,-403.205346,-403.19616,-403.195216,-403.239604,34.318,-1961.9062609911,-1973.9174107601,-1985.179314783,-1827.154978331
gdb_53123,CC#CC1C2C3CN1C23,4.54414,0.98109,0.94476,1.7549,84.57,-0.2224,0.0357,0.2581,1318.8119,0.147781,-364.706764,-364.698604,-364.69766,-364.740861,30.373,-1786.0600414301,-1796.9385374541,-1807.014449467,-1664.8347152651
gdb_27768,CC1=CC(=N)NC(O)=N1,1.9969,1.8467,0.96514,3.0405,77.9,-0.2083,-0.0172,0.1911,1169.6995,0.126264,-434.135121,-434.127188,-434.126244,-434.167483,30.498,-1620.9737186921,-1630.215671244,-1639.105591247,-1511.1583886741
gdb_23168,CN1CC(=NO)C1CO,2.17116,1.28743,0.93496,2.5791,77.08,-0.2354,0.0001,0.2355,1298.6807,0.157522,-456.266792,-456.257234,-456.25629,-456.301323,34.896,-1715.184154898,-1726.072063557,-1736.740971575,-1586.72553249
gdb_64864,CC1(CC(O1)C#C)C=O,2.66932,1.27878,1.02621,1.9253,74.99,-0.2465,-0.0311,0.2154,1192.4255,0.132035,-421.782941,-421.773587,-421.772643,-421.817817,33.721,-1709.4568802551,-1718.6969502801,-1728.1798662881,-1595.201924062
gdb_33136,CCOc1cocc1N,3.16923,1.07807,0.81347,1.9232,75.37,-0.1909,0.0377,0.2286,1396.2847,0.147525,-439.095617,-439.086476,-439.085531,-439.129877,33.514,-1756.7170930811,-1766.9787477581,-1777.054032262,-1635.082003539
gdb_34379,C#CC12CCC1OC=N2,2.69897,1.66056,1.33546,1.7478,74.37,-0.2552,0.0076,0.2629,987.2802,0.124715,-400.715329,-400.707836,-400.706892,-400.747409,29.041,-1655.1014231661,-1664.6207346961,-1673.510654699,-1545.7253494481
gdb_63285,CC1(O)CC(=O)C11CN1,2.15038,1.65906,1.26139,4.8455,73.32,-0.2332,-0.0296,0.2036,1069.515,0.145243,-439.06262,-439.053614,-439.05267,-439.096252,34.055,-1736.0111786081,-1746.3575470001,-1756.433459013,-1613.982013414
gdb_112910,CCC1OC(C)CC1O,2.38269,1.25724,1.03118,2.5475,82.11,-0.2372,0.0658,0.303,1314.8996,0.204961,-425.444002,-425.434007,-425.433063,-425.478924,37.505,-2123.2507475621,-2137.419900782,-2150.46079282,-1968.911771467
gdb_14951,O=CC1CCOCO1,4.58063,1.47011,1.17526,1.9601,61.04,-0.2598,-0.0337,0.226,978.0548,0.130759,-420.883085,-420.875811,-420.874867,-420.915166,26.489,-1539.4703397361,-1549.125820719,-1558.016368231,-1432.3325906211
gdb_93312,CC1CCC(=O)C1C#N,2.05859,1.64125,1.1164,4.8268,75.9,-0.2608,-0.0437,0.2171,1134.8431,0.147663,-402.002167,-401.993469,-401.992525,-402.03588,32.114,-1834.7522297941,-1845.2924984671,-1855.36841048,-1713.0299165011
gdb_19840,C1C2CCC3OC3C12,3.24606,2.46402,1.76114,1.7786,69.87,-0.2532,0.0839,0.3371,795.831,0.156812,-347.788896,-347.782562,-347.781618,-347.818995,26.137,-1753.3749801471,-1765.3986800961,-1775.475219618,-1632.134593766
gdb_54833,CC12CCN1C2C(N)=O,2.77311,1.31493,1.236,1.8183,75.22,-0.232,0.0161,0.2481,1125.4907,0.15893,-419.19883,-419.189704,-419.18876,-419.232927,34.102,-1809.213241003,-1820.3728610591,-1831.041769077,-1680.7383033611
gdb_65951,NC1(CCC11CO1)C#N,2.26861,1.48792,1.40886,4.224,72.58,-0.2665,0.0192,0.2857,1039.5354,0.135648,-417.977471,-417.96886,-417.967916,-418.010674,32.175,-1670.651096186,-1680.3567778891,-1689.839693897,-1554.98612727
gdb_45959,N=C1NCC(=O)C2OC12,3.06446,1.50537,1.17498,2.1572,68.13,-0.2398,-0.0471,0.1927,1019.942,0.113832,-453.94764,-453.9401,-453.939156,-453.97997,28.351,-1515.598642358,-1524.198653203,-1532.495577201,-1412.500796185
gdb_104171,CCC1(C)CCC(O)C1,2.40414,1.20077,1.0827,1.3432,87.91,-0.2611,0.0693,0.3303,1318.8552,0.229132,-389.51438,-389.504362,-389.503418,-389.548912,39.145,-2303.7468088131,-2319.6792623231,-2333.906146371,-2136.048166108
gdb_119047,CCCC1(CC)CC1O,1.65002,1.31052,0.84006,1.2925,89.32,-0.2482,0.0769,0.3251,1522.3699,0.22698,-389.485007,-389.473899,-389.472954,-389.521297,41.202,-2285.3149869561,-2300.5634556561,-2314.789712195,-2118.7195050731
gdb_16249,CC1OCOC11CC1,2.87181,2.32108,1.52867,1.2875,67.35,-0.2462,0.0869,0.3331,873.0523,0.153721,-384.926645,-384.919004,-384.918059,-384.958736,28.904,-1703.1378646251,-1714.340782802,-1724.416694815,-1582.8914525
gdb_39275,C1CC23CC1OCC2N3,2.36763,2.18788,1.53147,1.1455,76.94,-0.2337,0.0794,0.3131,933.808,0.175262,-403.11551,-403.108795,-403.10785,-403.146105,28.987,-1905.533362467,-1919.0950869751,-1930.356363489,-1768.48351434
gdb_50343,O=CC1CC2COC1C2,3.24288,1.30969,1.23397,3.7793,74.75,-0.2384,-0.0176,0.2208,1080.4981,0.161434,-423.047123,-423.039656,-423.038712,-423.079662,29.057,-1874.8908429791,-1887.0921279751,-1897.761035993,-1745.7984364811
gdb_113556,COC1CC11COC1C,2.42984,1.17619,1.13541,1.519,79.32,-0.2344,0.076,0.3104,1251.5157,0.180411,-424.178445,-424.168835,-424.167891,-424.213096,35.17,-1956.9539599631,-1969.58759866,-1981.442498688,-1815.815890701
gdb_20776,Cc1c(non1)C=O,3.4772,1.89435,1.23571,4.2712,57.83,-0.2818,-0.0939,0.1879,893.5461,0.082582,-414.627187,-414.620071,-414.619126,-414.659095,24.323,-1218.702171643,-1224.901960563,-1231.419896546,-1137.837596849
gdb_120906,CC1C2OC(CCO)C12,3.21841,0.93697,0.8464,0.9913,78.83,-0.2337,0.0801,0.3139,1443.8899,0.181582,-424.175293,-424.165888,-424.164944,-424.209903,34.977,-1954.9760515951,-1967.738329637,-1979.593229665,-1813.812254464
gdb_96319,CC1COCOC(C)=N1,2.20265,1.59242,0.97797,0.9709,77.81,-0.2396,0.0146,0.2542,1238.8466,0.170816,-440.300812,-440.29178,-440.290836,-440.334638,33.67,-1885.1361824221,-1897.243341068,-1908.505245091,-1749.857792202
gdb_123426,C(C1CN1)C1=CC=NN1,5.03806,0.96972,0.84253,3.5275,77.87,-0.2332,0.0239,0.2571,1344.6614,0.151252,-398.121925,-398.114142,-398.113198,-398.154959,29.3,-1749.026342777,-1760.1401546761,-1770.216066689,-1626.5177607071
gdb_124222,CC(=N)OC1=CN=NO1,5.1393,0.81719,0.76213,2.3622,72.94,-0.2533,-0.0741,0.1793,1430.1415,0.09767,-470.013095,-470.003846,-470.002902,-470.048581,31.358,-1408.0680726091,-1414.7064903201,-1422.410418313,-1313.328018807
gdb_119929,CCCN1C(C)C1C#N,2.4231,0.99737,0.87541,3.2391,84.3,-0.2452,0.0162,0.2614,1461.3567,0.181094,-383.2626,-383.252366,-383.251422,-383.298293,36.633,-1985.5627227821,-1997.8047958631,-2009.659695891,-1844.974351404
gdb_74753,CC1=CC2CC1C2(C)O,2.79657,1.47277,1.29927,1.4684,83.95,-0.2255,0.0118,0.2373,1103.7238,0.182268,-387.070697,-387.062162,-387.061218,-387.103084,34.618,-2026.0169729941,-2039.3258113751,-2051.180711403,-1883.7142470281
gdb_126030,CC1COC2=CC=NN12,3.006,1.75307,1.16014,2.6802,74.17,-0.2129,0.034,0.247,1032.6603,0.138971,-418.026853,-418.019503,-418.018559,-418.058892,27.983,-1701.6387456241,-1712.135716176,-1721.618632184,-1585.243356232
gdb_50818,N=C(NC=O)C1CCO1,3.65174,0.99752,0.86273,5.8086,72.15,-0.2419,-0.0201,0.2218,1330.9471,0.136325,-455.14639,-455.137647,-455.136703,-455.18163,30.532,-1639.973436194,-1649.5956592,-1659.078575208,-1525.330679439
gdb_41133,C1OC23CC4C2C=CC134,2.87392,2.28458,1.7275,1.631,75.89,-0.2148,-0.0059,0.2089,830.7403,0.137017,-384.544523,-384.538403,-384.537458,-384.574417,26.813,-1696.5232922561,-1707.7933538961,-1717.275642395,-1579.398109897
gdb_128156,Cc1c(c([nH]n1)NC)O,3.18182,1.21178,0.90128,2.718,76.91,-0.1863,0.0472,0.2336,1295.3621,0.147462,-435.275968,-435.266074,-435.26513,-435.311094,34.938,-1709.013858901,-1718.802371792,-1728.878283805,-1587.562001987
gdb_78455,CC1C2OC1C1C(O)C21,2.89029,1.58282,1.28674,2.1949,74.25,-0.2379,0.0686,0.3065,1037.4689,0.160179,-422.960127,-422.952506,-422.951562,-422.991734,30.994,-1820.3000700151,-1832.4047186251,-1843.073626643,-1690.622825129
gdb_13197,CNC(=O)N1CCC1,4.9188,1.30991,1.07268,3.6967,70.46,-0.2304,0.0617,0.2922,1118.7262,0.154601,-381.142593,-381.133843,-381.132898,-381.176596,30.2,-1677.772068318,-1688.278451505,-1698.354363518,-1558.365263235
gdb_7505,CC#CC1(C)CC1O,2.99977,1.35587,1.07174,1.8173,78.06,-0.2347,0.046,0.2807,1173.603,0.150735,-347.76935,-347.759688,-347.758744,-347.804172,34.08,-1741.109689233,-1751.04503923,-1761.121578752,-1622.8330278591
gdb_94021,CC1COC(C=C1)C#C,4.44176,1.00488,0.8763,1.5646,84.37,-0.25,0.0107,0.2607,1347.965,0.1584,-385.857639,-385.848859,-385.847915,-385.891049,33.621,-1892.6637803861,-1904.041773574,-1914.710681592,-1764.373957899
gdb_67358,OC12C3CC1C3OC2=N,3.00281,1.96444,1.38493,2.0035,69.77,-0.2595,0.0129,0.2724,908.2297,0.126087,-437.854428,-437.847744,-437.846799,-437.885163,27.521,-1605.7114447941,-1615.7377835961,-1624.62707609,-1495.235347799
gdb_39569,C1CC2OC=NC2C=C1,3.39676,1.55399,1.12468,2.0893,76.35,-0.2422,0.0093,0.2516,1057.4914,0.151362,-401.965317,-401.958485,-401.957541,-401.99645,27.64,-1811.6285231441,-1823.339723611,-1833.415635624,-1688.287236631
gdb_120234,CCCC1N2CC2C1=O,3.1193,0.97942,0.82163,2.2033,80.22,-0.2407,-0.022,0.2187,1454.0106,0.1702,-403.124865,-403.115833,-403.114888,-403.159368,33.304,-1911.403709162,-1923.5114953171,-1934.772771831,-1776.806166207
gdb_49839,O=CC1OC(=O)C1C#C,1.94355,1.77543,1.12161,4.7354,64.55,-0.2754,-0.0506,0.2248,1056.0807,0.086301,-456.546835,-456.538542,-456.537598,-456.580624,28.96,-1425.307627366,-1431.658645955,-1438.769577943,-1336.856468762
gdb_119661,COCC12CC3C1CC23,3.69622,1.08554,0.97904,0.9825,84.36,-0.252,0.088,0.3399,1305.6578,0.182348,-387.002227,-386.993813,-386.992868,-387.035796,32.054,-1983.0514317641,-1996.436198734,-2008.290471253,-1841.4904214361
gdb_71993,CC12CC3OC1(C)C23O,1.86532,1.82808,1.68271,1.0366,75.52,-0.2175,0.0639,0.2813,1008.9924,0.157382,-422.964947,-422.956164,-422.955219,-422.997727,33.82,-1823.3246633951,-1834.700146547,-1845.368427056,-1694.383486566
gdb_123209,COCCOCCC#C,12.16089,0.42051,0.4117,0.7644,83.62,-0.2553,0.0537,0.309,2597.3863,0.178662,-424.169049,-424.157762,-424.156818,-424.207242,38.019,-1951.057885399,-1962.639191503,-1974.494091531,-1812.142453015
gdb_111259,CCC1C2CC2(O)C1=O,2.97951,1.25174,0.9766,2.4372,76.85,-0.2389,-0.0124,0.2265,1242.2177,0.157776,-423.017757,-423.008622,-423.007677,-423.051838,34.025,-1856.4634136851,-1867.6180136691,-1878.286294178,-1728.338626065
gdb_46089,O=C1COC(C=C1)C#N,4.67262,1.05615,0.90372,2.8077,69.71,-0.2593,-0.0817,0.1776,1198.2159,0.100983,-436.705687,-436.698041,-436.697096,-436.738377,27.862,-1512.7177485391,-1520.363318195,-1528.066618679,-1416.8393934111
gdb_130393,[NH3+]CC1=C(CO)N=N[N-]1,2.27949,1.63859,1.07075,11.5295,74.55,-0.2022,-0.0032,0.199,1108.2502,0.138655,-451.266582,-451.258509,-451.257565,-451.299268,30.378,-1554.5198880831,-1564.5619146101,-1574.0448306181,-1437.9142831761
gdb_8433,CC1(C)CC2CC12O,2.69539,2.05653,1.76562,1.1319,74.35,-0.2442,0.0744,0.3186,891.569,0.175582,-348.980505,-348.972046,-348.971101,-349.012374,33.352,-1873.268732214,-1885.736081026,-1896.997985049,-1739.7680749911
gdb_55232,CC(=O)N1CCC(=O)C1,3.56365,1.08679,0.85767,1.0396,73.65,-0.2442,-0.0351,0.2091,1307.0898,0.146835,-439.148725,-439.139714,-439.13877,-439.183342,32.123,-1790.0428410531,-1800.3860719,-1810.461983913,-1668.631772224
gdb_94683,CC1OCC2(C)CC12C,2.39695,1.59876,1.17906,1.5121,85.62,-0.2455,0.0824,0.3278,1170.4787,0.205046,-388.30411,-388.294624,-388.29368,-388.33743,36.969,-2172.143111297,-2186.632294107,-2199.673186145,-2017.054889456
gdb_121709,COCCC(=O)CC=O,4.77151,0.56281,0.53532,2.3843,75.15,-0.2519,-0.0402,0.2117,2049.0793,0.154741,-460.176404,-460.165701,-460.164757,-460.214691,35.479,-1819.3399812451,-1829.5100196081,-1840.1789276261,-1693.5984728071
gdb_67539,NC12C3OC3C1NC2=O,2.49965,1.87148,1.54573,5.1875,64.66,-0.2335,0.0127,0.2463,897.8899,0.112941,-453.894732,-453.887409,-453.886465,-453.926193,28.791,-1482.398396186,-1491.134576484,-1499.431500482,-1378.755244692
gdb_112856,OCC1CC(O)C2NC12,2.94933,1.1594,0.94711,3.0814,73.97,-0.2369,0.0711,0.308,1268.7624,0.172336,-440.261313,-440.252595,-440.251651,-440.294852,33.433,-1860.350204431,-1872.6544009031,-1883.916304926,-1724.8917191281
gdb_92703,CC1CC=C(C)C1(C)C,2.1833,1.51694,1.14045,0.1958,94.1,-0.2244,0.0353,0.2598,1249.4952,0.22792,-352.389362,-352.379148,-352.378204,-352.423324,40.054,-2361.972741414,-2377.7828306691,-2392.009714717,-2194.172442251
gdb_72084,CC12OC3CC1C2C=C3,2.87205,1.82324,1.67692,1.2195,78.84,-0.2207,0.0163,0.2371,923.3635,0.161852,-385.903264,-385.896381,-385.895437,-385.933941,29.255,-1921.293878511,-1933.862256272,-1944.53116429,-1791.289073927
gdb_66529,CC12C3C1N1C3C21C#N,2.92045,1.69989,1.2688,5.0411,73.99,-0.2384,-0.007,0.2314,977.9826,0.112138,-379.563524,-379.556213,-379.555269,-379.595221,28.02,-1547.91410084,-1556.6590662641,-1564.955990262,-1444.931088814
gdb_69276,CC12COCC(=O)C1O2,2.70566,1.56588,1.16646,2.9517,68.91,-0.2428,-0.0369,0.2059,1065.7591,0.135294,-458.961453,-458.953405,-458.952461,-458.994014,30.405,-1684.7989141001,-1694.8578833701,-1704.340799378,-1568.8352509001
gdb_118431,CCCC(OC)C(C)=O,2.09938,1.00078,0.744,2.7342,83.71,-0.2325,-0.0141,0.2184,1635.3121,0.201726,-425.443015,-425.431442,-425.430498,-425.480689,40.094,-2122.6313961791,-2135.810340197,-2148.851232235,-1970.019324852
gdb_34069,C#CC12CC3C(C1)N3C2,3.92016,1.38653,1.37579,1.2182,80.67,-0.2352,0.0522,0.2873,995.7985,0.150145,-364.77818,-364.771281,-364.770337,-364.809112,28.985,-1830.8742241741,-1842.5440090471,-1852.61992106,-1707.6628320241
gdb_39059,C1C=CC2OC2C2OC12,2.54138,2.02511,1.36847,2.8648,72.12,-0.2462,-0.0109,0.2353,942.4343,0.137751,-421.786831,-421.780002,-421.779058,-421.817752,27.764,-1711.8978902651,-1722.7224205151,-1732.2053365231,-1595.161135977
gdb_6685,CC(C)C#CCC#C,5.19886,0.74816,0.7305,0.7,82.53,-0.247,0.0405,0.2874,1616.3096,0.150539,-310.613675,-310.603803,-310.602859,-310.650603,34.603,-1780.098078421,-1789.9022790371,-1799.978818559,-1663.398974673
gdb_11876,C1CC12CC(=O)NC2,4.71302,1.52509,1.3106,3.7689,68.55,-0.2369,0.0374,0.2743,948.1923,0.144044,-363.898201,-363.891058,-363.890114,-363.929692,27.576,-1673.360680048,-1683.9875449631,-1693.47108848,-1559.371160162
gdb_20984,CN1C(=N)ON=C1C,3.44412,2.15367,1.34755,3.9791,64.44,-0.2173,0.0106,0.2279,881.2511,0.11865,-395.986176,-395.978214,-395.977269,-396.018936,28.031,-1431.357441635,-1439.692016173,-1447.988940171,-1330.918978604
gdb_18977,C1C2C3COCC2C13,4.28523,2.16124,1.79277,1.2545,71.3,-0.2431,0.0978,0.3409,783.0467,0.157336,-347.757669,-347.751774,-347.750829,-347.78738,24.519,-1733.7797566041,-1746.0789330041,-1756.154845017,-1612.295896731
gdb_114719,COC1CC2CN2C1=O,2.66178,1.55512,1.24535,3.1134,72.11,-0.2341,-0.0191,0.2149,1061.034,0.147933,-439.076168,-439.067939,-439.066994,-439.109197,30.69,-1744.5126705401,-1755.3466134251,-1765.421897929,-1622.1051174191
gdb_66358,CC1(COCCN1)C#N,2.31338,1.45521,1.36219,4.8658,75.37,-0.2339,0.0335,0.2673,1081.1861,0.160672,-419.214764,-419.20625,-419.205305,-419.247487,32.747,-1819.2119694091,-1830.755624973,-1841.423905482,-1689.874834401
gdb_77177,OC1C(CC1=O)C1CN1,3.40994,1.02426,0.83404,0.9204,73.5,-0.2442,-0.0315,0.2128,1345.3591,0.146479,-439.053183,-439.044237,-439.043292,-439.087527,32.541,-1730.0893761751,-1740.4733951071,-1750.548679611,-1608.5069973891
gdb_94828,OC1CCC2(CO2)C=C1,3.85625,1.11183,0.96983,1.2541,78.4,-0.2473,-0.0029,0.2444,1235.0975,0.159975,-423.019703,-423.01161,-423.010666,-423.052276,31.967,-1857.6845461991,-1869.4930105611,-1880.161918579,-1728.6134750071
gdb_44,CC1CO1,18.21931,6.63877,5.92459,1.812,35.01,-0.2633,0.1052,0.3685,267.2979,0.085275,-193.039603,-193.035186,-193.034242,-193.065979,14.764,-899.26432263,-905.380025344,-910.715106862,-838.938117406
gdb_90238,CC1CC23CCC2C1O3,3.63115,1.37176,1.31764,1.8718,82.94,-0.233,0.0605,0.2935,1081.6535,0.183784,-386.989511,-386.982009,-386.981065,-387.020893,31.59,-1975.0720273201,-1989.0290824981,-2000.883982526,-1832.1386548091
gdb_33279,C#CC#CC1(CO1)C#N,3.48323,0.84086,0.70897,3.9375,83.88,-0.2687,-0.0588,0.2098,1488.5126,0.074655,-398.267519,-398.258994,-398.25805,-398.301302,30.268,-1374.7818577041,-1380.0993689701,-1386.617304953,-1293.2163553571
gdb_11008,CC12CN1C(=O)CC2,3.83843,1.83938,1.51799,4.134,68.06,-0.2477,-0.0059,0.2418,876.8107,0.142562,-363.881609,-363.874265,-363.873321,-363.913157,28.057,-1662.9490507201,-1673.449786326,-1682.933329843,-1548.995298847
gdb_104387,OCC1(O)COCC1=O,2.24691,1.5302,1.32363,2.4291,64.11,-0.2412,-0.0305,0.2107,1043.3732,0.133797,-496.101971,-496.092772,-496.091828,-496.136164,33.139,-1636.2993709991,-1645.6354499011,-1655.118365909,-1521.1037788151
gdb_74133,NC1=CC(=N)NC(=O)C1,1.98348,1.77675,0.94321,3.4582,78.83,-0.2185,-0.0239,0.1946,1175.1463,0.126696,-434.136994,-434.128951,-434.128007,-434.169795,30.91,-1622.149043049,-1631.321969611,-1640.2118896141,-1512.609189482
gdb_19226,N=CN1C2CC2C1=O,3.59596,1.97963,1.41947,5.4011,65.73,-0.244,-0.0184,0.2255,854.3125,0.107646,-378.707803,-378.700873,-378.699929,-378.739276,25.332,-1405.622670036,-1413.716908627,-1421.421464129,-1311.370190727
gdb_106570,CCC12OC(C=C1)C2=O,2.69453,1.53768,1.25374,2.1706,73.58,-0.2549,-0.0112,0.2437,1056.5137,0.134813,-421.805804,-421.797711,-421.796767,-421.838673,30.581,-1723.8036185221,-1733.834977396,-1743.317893404,-1608.289251766
gdb_41347,C1OC2CC3CCC12C3,2.91719,1.79001,1.48924,1.864,80.42,-0.2425,0.0745,0.317,970.1171,0.186908,-387.081432,-387.074697,-387.073752,-387.112099,29.008,-2032.7532821091,-2047.1916366901,-2059.045909209,-1889.371240663
gdb_97460,CN=COCCC(C)O,6.31598,0.48417,0.46188,2.0845,85.06,-0.2441,0.0288,0.2729,2407.6505,0.190768,-441.48138,-441.469981,-441.469037,-441.519737,39.23,-1998.10160762,-2010.500557951,-2022.948453984,-1852.295498907
gdb_46452,O=C1NCC2(CC12)C#C,3.78708,1.18611,1.07989,3.3273,76.3,-0.2401,0.0128,0.2529,1124.1642,0.124992,-400.748731,-400.740864,-400.73992,-400.781023,30.445,-1676.061478784,-1685.346101948,-1694.236021951,-1566.818436974
gdb_89920,OC1CC2(CC=O)NC12,4.71173,0.85868,0.83177,2.1715,72.73,-0.2411,-0.0301,0.2111,1388.7636,0.146533,-439.044447,-439.035759,-439.034815,-439.078891,32.029,-1724.6074575511,-1735.153373805,-1745.229285818,-1603.0878296651
gdb_130329,C(C=O)c1c(non1)N,3.05249,1.37774,1.03069,4.0409,64.17,-0.2444,-0.0537,0.1907,1091.7886,0.100551,-469.976815,-469.968938,-469.967994,-470.009703,28.518,-1385.302046089,-1392.801406148,-1400.505334141,-1288.931723905
gdb_119305,OCCC1(CCN1)C#N,1.94447,1.51617,1.07614,4.0978,75.68,-0.2359,0.0261,0.2621,1195.4366,0.159758,-419.191967,-419.182733,-419.181789,-419.226165,33.928,-1804.906646736,-1815.99849582,-1826.667403838,-1676.495087503
gdb_57562,CC(C)(C)CCOC=O,3.61693,0.64013,0.63298,4.3339,83.94,-0.2756,0.0105,0.2861,1878.9355,0.202278,-425.461228,-425.450068,-425.449124,-425.49861,39.864,-2134.0602175961,-2147.4983228311,-2160.539214869,-1981.2649136411
gdb_59095,CC(C)C1C(O)CC1=O,2.05172,1.50208,0.97649,3.2943,79.55,-0.2378,-0.0183,0.2195,1270.0313,0.179788,-424.239055,-424.229028,-424.228084,-424.274057,37.153,-1994.9872804531,-2007.3592478971,-2019.2141479251,-1854.0694668501
gdb_107401,CC1CN2CC2(CO)C1,3.01426,1.18122,1.09972,1.911,80.85,-0.2311,0.0771,0.3083,1238.9679,0.195261,-404.333044,-404.323996,-404.323052,-404.366802,34.897,-2041.695285359,-2055.5701368581,-2068.018032891,-1893.259286427
gdb_73196,CC12OCC1CC2C=O,2.44762,1.50785,1.39547,3.3022,75.08,-0.2432,-0.0173,0.2259,1050.6563,0.157865,-423.008615,-423.000017,-422.999073,-423.042177,32.004,-1850.7267264071,-1862.2182987241,-1872.887206742,-1722.276261616
gdb_78771,OC1C2C3C2(O)CC13O,2.63027,1.58049,1.29288,0.7598,67.69,-0.2418,0.0715,0.3133,1009.2036,0.134606,-458.901777,-458.893704,-458.89276,-458.933632,32.5,-1647.3516870161,-1657.3949685611,-1666.8778845691,-1530.9450024621
gdb_2067,N=C1CCOCO1,5.00499,2.62211,1.84241,2.0038,54.75,-0.2642,0.0132,0.2774,669.8514,0.115801,-361.72362,-361.717616,-361.716672,-361.753597,22.244,-1331.324349418,-1339.999033834,-1347.704216845,-1238.626837411
gdb_71582,CC12CC3C1C=CCN23,2.67949,1.75414,1.65261,1.052,83.95,-0.2106,0.0152,0.2258,960.7968,0.172589,-365.959895,-365.952534,-365.95159,-365.991104,30.614,-1944.5594021951,-1957.7163833981,-1968.978287421,-1808.1508682661
gdb_52788,CC#CC1(O)CC(O)C1,2.18206,1.20567,0.89084,2.5498,80.63,-0.2484,0.0272,0.2756,1367.2981,0.156354,-422.985421,-422.975308,-422.974364,-423.021299,36.694,-1836.172282661,-1846.713178843,-1857.382086861,-1709.175128714
gdb_62019,CC(COC(C)=N)C=O,3.68508,0.7224,0.64849,3.6322,78.29,-0.2514,-0.0262,0.2252,1742.7951,0.167585,-440.308715,-440.297929,-440.296985,-440.346362,36.798,-1890.0953860491,-1901.101893909,-1912.363797932,-1757.214707718
gdb_122347,CCCCN1C(C)C1C,3.143,0.70418,0.6545,1.2486,94.16,-0.21,0.0789,0.289,1912.2002,0.238439,-369.594943,-369.583416,-369.582472,-369.632577,41.451,-2342.029877885,-2357.9039730581,-2372.723853111,-2169.5402039651
gdb_101264,CC(CO)C1OC1C#C,2.27647,1.11304,0.85546,1.3543,77.69,-0.2586,0.0178,0.2763,1384.5686,0.155906,-422.963238,-422.953138,-422.952194,-422.998894,36.525,-1822.252250514,-1832.801304313,-1843.470212331,-1695.115789569
gdb_75205,CC1=CCC2(C)CC1O2,3.53857,1.349,1.1634,1.5574,83.92,-0.2249,0.0186,0.2435,1152.6019,0.182672,-387.09593,-387.087552,-387.086608,-387.128195,33.587,-2041.8509075911,-2055.2582648851,-2067.113164913,-1899.4716255271
gdb_118489,CCCC(CC)C1CO1,1.60367,1.14214,0.71279,1.7031,89.35,-0.2615,0.0835,0.345,1693.0105,0.227082,-389.480805,-389.469721,-389.468777,-389.517848,39.813,-2282.678194138,-2297.9417230541,-2312.168607102,-2116.5552265321
gdb_29993,OC1C=CC2=C1N=CO2,3.33655,1.6311,1.14369,2.4501,69.26,-0.215,-0.0421,0.1729,988.8028,0.102928,-436.697399,-436.690628,-436.689684,-436.728625,26.136,-1507.5169539471,-1515.7115939781,-1523.415521971,-1410.7199256431
gdb_2740,O=C1NCC1C#C,4.64919,2.28181,1.66983,3.6291,57.44,-0.247,0.0227,0.2697,713.3676,0.089611,-323.359336,-323.352647,-323.351703,-323.390098,23.899,-1239.751333539,-1246.219696311,-1252.738887312,-1161.173401541
gdb_99160,OCC(=O)OC1CC1O,4.12821,0.82573,0.72788,1.2606,66.09,-0.2616,-0.0074,0.2542,1513.2653,0.132619,-496.097024,-496.087157,-496.086213,-496.133529,33.99,-1633.1950839761,-1642.111986866,-1651.594902874,-1519.4502926
gdb_84921,OC1C=CCCN2CC12,2.45034,1.64777,1.1662,2.204,80.2,-0.2194,0.0171,0.2366,1100.8011,0.172481,-403.112356,-403.104166,-403.103222,-403.144902,32.382,-1903.554199081,-1916.1903478141,-1927.452251837,-1767.7286210131
gdb_8447,CC12CC(C1)C(=O)N2,4.07859,1.87077,1.61497,3.9444,68.35,-0.2367,0.0232,0.2598,842.5786,0.143737,-363.882703,-363.875888,-363.874943,-363.913207,27.508,-1663.6355455661,-1674.4682334331,-1683.951149441,-1549.0266742971
gdb_111000,CC12CCC(O1)C2CO,2.54567,1.42665,1.11375,1.4846,78.02,-0.2404,0.0761,0.3165,1175.6723,0.182702,-424.20963,-424.200846,-424.199902,-424.242787,34.093,-1976.5228281281,-1989.6747892591,-2001.5296892871,-1834.4472604201
gdb_74175,NC1=CC(=O)CC1C=O,3.2356,1.21469,0.93598,3.5471,75.04,-0.227,-0.0545,0.1725,1191.9365,0.124269,-437.943306,-437.934987,-437.934043,-437.976944,30.76,-1661.4831896961,-1670.483551283,-1679.373471286,-1552.828751328
gdb_18181,C#CC1C=CC2CC12,4.14947,1.80068,1.47277,0.7901,74.63,-0.2326,0.0137,0.2462,869.7665,0.131134,-309.426802,-309.419945,-309.419001,-309.457634,27.291,-1663.176208978,-1673.095243741,-1681.985791253,-1556.022772138
gdb_19291,COC1C2CC2C1C,3.16522,1.81653,1.41373,1.0878,74.88,-0.2407,0.0815,0.3222,971.2043,0.176585,-348.966458,-348.958048,-348.957103,-348.999168,31.387,-1864.454113291,-1876.952210044,-1888.214114067,-1731.481191137
gdb_14350,CC1CC2OCC2O1,3.26768,2.02581,1.94837,0.9358,66.48,-0.2483,0.0821,0.3305,810.3928,0.155168,-384.93211,-384.925115,-384.92417,-384.963156,27.225,-1706.5672013101,-1718.1754903011,-1728.251402314,-1585.6650422801
gdb_74263,CC1=NC(C)(C)C(=N)N1,2.49864,1.44892,1.15157,3.625,82.79,-0.2262,0.0067,0.2328,1173.3189,0.170151,-399.379331,-399.369659,-399.368715,-399.413263,36.227,-1910.208304517,-1921.9138574031,-1933.175761426,-1774.892263757
gdb_115627,CN1CC11CCC1CO,2.7176,1.10942,0.97126,1.2227,83.02,-0.2245,0.0785,0.303,1338.3809,0.193059,-404.299637,-404.28985,-404.288906,-404.334566,36.282,-2020.7320921961,-2034.1432145441,-2046.591110577,-1873.030906303
gdb_93439,CC1CNC(=O)NC1=N,2.44971,1.53278,1.12362,2.2448,74.8,-0.2534,0.003,0.2563,1113.3178,0.150606,-435.338504,-435.330135,-435.32919,-435.371534,31.74,-1748.255761725,-1759.001225841,-1769.076510345,-1625.488645947
gdb_4004,CCC(=NO)CC#C,3.08765,1.29082,1.04563,0.5502,73.16,-0.2489,0.0052,0.2541,1156.2593,0.139159,-363.793251,-363.783926,-363.782982,-363.827622,33.409,-1607.5036104981,-1616.7612507751,-1626.244794292,-1495.3213165321
gdb_98024,COC(=O)C#CC(C)O,4.16529,0.62498,0.5742,1.9397,77.59,-0.2719,-0.0365,0.2353,1932.2452,0.132664,-458.957689,-458.947148,-458.946204,-458.995101,35.459,-1682.4369702241,-1690.931559557,-1700.414475565,-1569.517353183
gdb_26165,Cc1c(cc[nH]1)N(C)C,2.50178,1.32941,1.05619,1.6217,87.01,-0.1926,0.0489,0.2414,1252.3717,0.182436,-383.296674,-383.286895,-383.285951,-383.331736,36.146,-2006.944464448,-2019.4720541241,-2031.326954152,-1865.960134891
gdb_118535,COCC(CC#C)OC,2.40527,0.91004,0.69842,1.1465,82.58,-0.2412,0.0554,0.2967,1656.2307,0.178157,-424.167629,-424.156287,-424.155342,-424.205512,38.891,-1950.166822619,-1961.7136157281,-1973.567888247,-1811.0568624451
gdb_58041,CC(O)C(C#N)C(C)O,1.96937,1.33672,0.96848,2.7058,75.46,-0.2796,0.0291,0.3087,1304.5392,0.167923,-440.30452,-440.293733,-440.292789,-440.340248,38.825,-1887.4629857941,-1898.468866145,-1909.730770168,-1753.3781176921
gdb_121516,CC#CC#CCCOC,9.21058,0.39007,0.37776,1.2307,101.71,-0.2279,-0.0016,0.2263,2850.8745,0.15615,-385.841802,-385.830631,-385.829687,-385.88161,36.783,-1882.725920353,-1892.603539522,-1903.27244754,-1758.4509004481
gdb_115967,OCC1OCC2COC12,3.03513,1.34814,1.09812,3.369,70.02,-0.2455,0.062,0.3075,1131.3906,0.16092,-460.135642,-460.127594,-460.126649,-460.168881,30.276,-1793.7614593871,-1805.597534145,-1816.265814654,-1664.852285517
gdb_61305,CC(CC#N)OC1CC1,1.95711,1.30138,0.86655,4.1482,79.57,-0.2579,0.036,0.2939,1379.4071,0.168952,-403.1457,-403.135829,-403.134885,-403.181745,35.449,-1924.477859177,-1936.059165281,-1947.321069304,-1790.8479351
gdb_108029,OCC12CC3C4C3C1C24,3.86662,1.38775,1.27345,1.2776,77.44,-0.2173,0.0726,0.2898,1038.9488,0.160742,-385.838594,-385.831284,-385.83034,-385.870282,29.786,-1880.7128714811,-1893.013302899,-1903.682210917,-1751.342478496
gdb_7521,CN1CC1(C)CC#C,3.34948,1.3727,1.29983,1.4204,77.46,-0.2249,0.0545,0.2794,1062.7905,0.162564,-327.865688,-327.856465,-327.855521,-327.899225,34.159,-1789.29171278,-1800.391091972,-1811.060627499,-1663.471138208
gdb_87680,CC1OC11CC(C)(C)C1,3.21526,1.05352,0.95877,1.8258,86.39,-0.2526,0.0777,0.3303,1376.3028,0.203106,-388.279823,-388.269945,-388.269001,-388.314115,38.095,-2156.9028002141,-2171.145999496,-2184.186891534,-2002.424517121
gdb_33458,C#CC1(CN1)C1COC1,2.81811,1.29812,1.01371,2.9689,77.82,-0.2396,0.0296,0.2692,1187.4146,0.147057,-401.857328,-401.84864,-401.847696,-401.891269,32.176,-1743.864453743,-1754.410997506,-1764.486909519,-1622.2852125021
gdb_28089,c1c(nc([nH]1)O)NC=O,5.65986,0.96119,0.82166,2.7319,66.66,-0.1954,0.012,0.2074,1283.2903,0.102799,-470.074764,-470.066941,-470.065997,-470.10732,29.051,-1446.76592513,-1454.299170675,-1462.003098668,-1350.187269958
gdb_125281,Cc1cc2c(o1)cno2,5.37015,1.2763,1.03788,3.7961,72.0,-0.2263,-0.0269,0.1994,1081.6727,0.102353,-436.683733,-436.676894,-436.67595,-436.715084,25.935,-1498.9414159531,-1507.093385372,-1514.797313365,-1402.222826274
gdb_111079,COC1C2CC(=O)C1O2,2.4338,1.60448,1.27991,2.9255,67.9,-0.2309,-0.0202,0.2107,1040.201,0.135456,-458.93961,-458.931701,-458.930756,-458.97251,29.551,-1671.0922350131,-1681.2384280341,-1690.720716533,-1555.341297364
gdb_130735,c1nc(=O)c(=O)[nH]nn1,2.63783,1.88177,1.26,3.2642,61.59,-0.2798,-0.1175,0.1623,908.7223,0.06593,-484.83838,-484.83138,-484.830436,-484.870238,25.025,-1150.171286244,-1155.554685955,-1161.479625933,-1072.902965529
gdb_41775,C1OC2C=CCCC2=C1,3.1575,1.55242,1.15396,1.9007,83.24,-0.2254,0.0202,0.2456,1083.5675,0.161973,-385.909226,-385.901889,-385.900945,-385.941079,29.086,-1925.035087169,-1937.3185758441,-1947.987483862,-1795.768233169
gdb_65034,CC1(CO1)C1(C)CCC1,2.4901,1.37907,1.23212,1.6617,84.46,-0.2584,0.0821,0.3405,1181.7091,0.204338,-388.269932,-388.260361,-388.259416,-388.303876,37.067,-2150.696108695,-2165.13195324,-2178.172217769,-1995.99945247
gdb_128487,Cc1c(c(n[nH]1)C)OC,1.95368,1.8033,0.99786,2.2155,79.39,-0.2173,0.0288,0.2462,1216.1833,0.158412,-419.227791,-419.217831,-419.216887,-419.263119,34.789,-1827.3865291521,-1838.022806702,-1848.69171472,-1699.684055089
gdb_118857,COCC1(C)CC1CO,2.7657,0.83863,0.72287,2.2265,84.1,-0.2507,0.0766,0.3272,1664.0736,0.203021,-425.39566,-425.384578,-425.383634,-425.432308,39.441,-2092.9157074841,-2106.402758421,-2119.443650459,-1939.659811923
gdb_85006,CC1OC(=N)C(C)=C1N,2.18025,1.68021,1.01544,4.8282,83.05,-0.206,0.0045,0.2105,1193.5572,0.159195,-419.253559,-419.244109,-419.243165,-419.287641,35.142,-1843.556181064,-1854.512488204,-1865.181396222,-1715.0718307871
gdb_131795,C(CO)c1c(n[nH]n1)O,3.30554,1.01794,0.82324,2.0316,66.84,-0.2333,0.0006,0.2339,1338.6543,0.125264,-471.202647,-471.193842,-471.192897,-471.237086,31.305,-1526.671038663,-1535.365175858,-1544.254468352,-1417.9030211661
gdb_95611,CN1CCOC(=O)C1=O,2.38101,1.77476,1.06994,6.7176,67.25,-0.2581,-0.0476,0.2105,1082.2969,0.124987,-475.079837,-475.071523,-475.070578,-475.113223,29.695,-1610.481768212,-1619.484639835,-1628.373932329,-1501.413173904
gdb_90450,CC1(C)C2CC(O)CC12,2.88509,1.25305,1.16612,1.4697,85.2,-0.2499,0.0716,0.3216,1210.417,0.20611,-388.295651,-388.286368,-388.285424,-388.329028,36.647,-2166.8350126661,-2181.4515798031,-2194.492471841,-2011.7825588381
gdb_55208,CC(=O)N1CC=CC1=O,2.77453,1.6001,1.02759,2.9619,72.56,-0.2586,-0.0533,0.2052,1102.1748,0.124475,-437.971029,-437.962905,-437.96196,-438.004019,29.762,-1678.879621703,-1688.002347545,-1696.891640039,-1569.818557503
gdb_42200,O=C(C#N)C12CC1OC2,3.00053,1.37893,1.03144,3.2467,69.56,-0.2731,-0.0907,0.1824,1089.9247,0.099999,-436.655994,-436.64819,-436.647246,-436.688952,28.185,-1481.5349438021,-1489.081367036,-1496.785295029,-1385.824761086
gdb_2541,C(C(CO)C#N)O,3.67743,1.90856,1.33472,2.2865,53.65,-0.2804,0.0155,0.2959,858.9367,0.112585,-361.714817,-361.706789,-361.705844,-361.747353,27.444,-1325.800387691,-1333.2049938911,-1340.909549393,-1234.708671215
gdb_92880,OC1CC=CC(=O)C=C1,2.74218,1.40023,1.09439,2.755,78.16,-0.2512,-0.0738,0.1774,1116.7945,0.137192,-421.847615,-421.839555,-421.83861,-421.880567,30.573,-1750.0403973211,-1760.0924639921,-1769.574752491,-1634.578113812
gdb_131173,c1c(c([nH]n1)OC=O)O,3.28409,1.17517,0.90707,0.2936,61.8,-0.2327,-0.0246,0.2081,1183.578,0.089045,-489.90027,-489.892188,-489.891244,-489.933889,28.372,-1349.540308179,-1356.022476149,-1363.133408137,-1260.366259207
gdb_85796,CC1OC(C)(C#N)C1=O,2.15451,1.41755,1.29147,3.7416,70.56,-0.2757,-0.0581,0.2176,1099.4353,0.121094,-437.900058,-437.890755,-437.88981,-437.934424,32.817,-1634.3446804641,-1642.727573195,-1651.616865689,-1526.147068648
gdb_121372,COCC1OCOC1C,3.29243,1.01354,0.84702,1.6003,75.35,-0.2513,0.0762,0.3275,1415.227,0.181721,-461.351034,-461.341299,-461.340355,-461.386998,34.44,-1928.5792580011,-1941.133830564,-1952.988730592,-1788.009084384
gdb_84062,CC1C=C(C)C(=O)C1=O,2.42843,1.53754,0.99736,4.8792,77.1,-0.2292,-0.0903,0.139,1184.0431,0.134404,-421.880782,-421.871775,-421.870831,-421.914841,32.288,-1770.8529883241,-1780.3108039721,-1789.7937199801,-1656.0853572781
gdb_56434,CC(C#C)C(=O)C1CC1,3.45829,0.97818,0.85946,2.8661,83.09,-0.2436,-0.0168,0.2269,1398.659,0.15651,-385.864231,-385.854388,-385.853444,-385.899823,35.647,-1896.8003197141,-1907.511270835,-1918.180178853,-1769.8797218651
gdb_130540,C#CC(=O)c1ccno1,3.62333,1.28718,0.94978,0.5318,71.41,-0.283,-0.0973,0.1857,1120.8611,0.076655,-435.451145,-435.443667,-435.442723,-435.483845,26.649,-1353.3329725751,-1359.306858255,-1365.824794238,-1270.8318543091
gdb_66598,CC12C3C1N1CC2=CC31,3.04356,1.98403,1.89228,0.8691,80.25,-0.1931,-0.0867,0.1064,848.6169,0.147999,-364.642535,-364.635645,-364.634701,-364.673175,28.812,-1745.755765869,-1757.4311983231,-1767.507110336,-1622.3611410911
gdb_67944,CC12CC(=O)C1CC=C2,2.31069,1.77172,1.2855,2.7704,80.34,-0.2371,-0.0173,0.2197,1049.8238,0.159173,-385.918233,-385.910223,-385.909279,-385.95067,31.557,-1930.687060732,-1942.54823585,-1953.217143868,-1801.786671988
gdb_85186,OC1CC(=O)C1C1CC1,2.3916,1.34774,0.97765,3.2183,76.75,-0.2339,-0.0166,0.2173,1243.2049,0.157795,-423.012764,-423.003801,-423.002857,-423.04719,33.367,-1853.3302612481,-1864.5927927801,-1875.261700798,-1725.4219642331
gdb_52614,CC#CC(C)(C)C1CO1,1.9872,1.19896,0.95281,1.7191,87.05,-0.2434,0.0592,0.3026,1397.4004,0.17889,-387.050416,-387.039565,-387.038621,-387.087353,38.425,-2013.290462965,-2025.1459905021,-2037.00089053,-1873.8429029491
gdb_19474,OCC1C2CC1C=C2,4.54586,1.50779,1.44467,1.4313,71.99,-0.2223,0.018,0.2402,931.6166,0.155267,-347.756819,-347.749765,-347.74882,-347.788123,27.905,-1733.246373954,-1744.818267423,-1754.894179436,-1612.762135918
gdb_79991,OC1C2C=CC1(O)C2O,2.18913,1.70223,1.58758,2.9007,68.26,-0.2332,0.0012,0.2345,957.7424,0.13533,-458.921015,-458.912995,-458.91205,-458.952824,32.299,-1659.4237051581,-1669.5002446801,-1678.982533179,-1542.9881551901
gdb_58764,CC(O)C12CC(O1)C=C2,3.169,1.45882,1.23053,2.0903,74.64,-0.2423,-0.0051,0.2372,1066.5224,0.158772,-422.97895,-422.970848,-422.969904,-423.011356,32.396,-1832.1116719221,-1843.9144887031,-1854.583396721,-1702.9358067271
gdb_120991,COCC1OC2CCC12,3.88005,0.91812,0.86551,2.3293,79.26,-0.2375,0.075,0.3124,1443.5782,0.182135,-424.176146,-424.167185,-424.166241,-424.21071,32.905,-1955.5113167721,-1968.5522088101,-1980.407108838,-1814.318654227
gdb_112522,CCC1OC(C#N)C1O,2.64265,1.14139,1.02337,4.0982,72.71,-0.2782,-0.004,0.2742,1256.2029,0.145967,-439.076279,-439.066738,-439.065794,-439.11184,33.714,-1744.5823240391,-1754.592975116,-1764.668887129,-1623.763623706
gdb_70458,CC12CC1OC2CC#C,2.78412,1.24783,1.00723,1.5531,80.27,-0.2351,0.0472,0.2823,1226.7202,0.157003,-385.817706,-385.80869,-385.807745,-385.851548,34.205,-1867.605463489,-1878.8353645531,-1889.503645062,-1739.58672489
gdb_87211,CC1CC1(O)CN1CC1,4.14788,0.88581,0.83073,1.0029,83.73,-0.234,0.0811,0.3152,1492.8568,0.192597,-404.300639,-404.290824,-404.28988,-404.335539,36.927,-2021.3608562141,-2034.75440831,-2047.202304343,-1873.64147256
gdb_47591,O=C1CCNC2CNC12,2.38713,1.78197,1.1648,3.2876,75.64,-0.218,-0.0184,0.1996,1071.6646,0.162405,-419.195284,-419.187584,-419.186639,-419.227772,30.032,-1806.9880940891,-1819.042541979,-1829.710822488,-1677.503494466
gdb_108671,CCC1=C(CCCC1)C,2.23349,1.31082,0.91295,0.0377,96.28,-0.2157,0.0353,0.251,1412.1054,0.230014,-352.393291,-352.383369,-352.382425,-352.427939,37.928,-2364.438224275,-2380.4315461581,-2394.658430206,-2197.068396286
gdb_103859,CCC1(O)CC1C1CC1,3.00601,0.92142,0.85587,1.3178,87.11,-0.2429,0.0734,0.3164,1511.2243,0.204117,-388.264956,-388.254878,-388.253934,-388.300162,38.252,-2147.573623911,-2161.691321393,-2174.732213431,-1993.668884044
gdb_4355,Cc1cc(ccn1)O,3.90327,1.8076,1.24494,2.4831,70.72,-0.245,-0.0035,0.2415,934.3081,0.120366,-362.734746,-362.727638,-362.726693,-362.766425,26.666,-1571.133816367,-1580.0055386091,-1588.302462607,-1470.633229945
gdb_107031,CC1C=CC2(CO)CC12,3.91008,1.07962,0.96356,1.485,84.29,-0.2245,0.0233,0.2479,1298.4274,0.182626,-387.08477,-387.075808,-387.074864,-387.118201,34.619,-2034.8479071511,-2047.8887991891,-2059.743699217,-1893.2003005811
gdb_41212,C1CC23CC4(CCN24)C13,2.99477,1.80343,1.43363,1.5711,85.22,-0.204,-0.0207,0.1833,975.411,0.174878,-365.992852,-365.986008,-365.985064,-366.023458,29.528,-1965.2402163081,-1978.7216196641,-1989.983523687,-1828.4532944521
gdb_112055,CCN1C=NCC1=NC,1.96262,1.61872,0.95878,1.3491,84.46,-0.2119,0.0008,0.2127,1278.802,0.171096,-399.356438,-399.346803,-399.345858,-399.392265,33.928,-1895.84274098,-1907.5715116991,-1918.832788213,-1761.715829775
gdb_133183,CC1=NC(=N)C(F)=NO1,3.27916,1.42629,1.00013,2.0834,65.94,-0.271,-0.0683,0.2027,1084.9531,0.088056,-494.012443,-494.004793,-494.003848,-494.045162,27.626,-1311.099106839,-1317.852358697,-1324.962663176,-1221.395440271
gdb_90421,CC1N2CC(O)C2C1=O,2.16152,1.7728,1.44276,1.5169,71.43,-0.2259,-0.0287,0.1972,1001.3615,0.146729,-439.049641,-439.041208,-439.040264,-439.082728,31.889,-1727.8667392971,-1738.572670346,-1748.648582359,-1605.495581698
gdb_28083,[O-]C1=CC(NC=[NH2+])=CO1,6.55703,0.7957,0.72686,14.1116,98.54,-0.133,-0.0621,0.0709,1468.7378,0.111449,-453.928727,-453.920177,-453.919233,-453.961917,32.178,-1503.730564641,-1511.6967913961,-1519.9937153941,-1401.172376208
gdb_216,c1cnccn1,6.4337,5.94958,3.09109,0.0,49.2,-0.2493,-0.0511,0.1982,408.933,0.07674,-264.255612,-264.251446,-264.250502,-264.282954,15.146,-1066.58332239,-1072.857157372,-1078.190983872,-1001.619825656
gdb_41895,C1OC2OCC1CC=C2,2.2446,2.04177,1.77965,2.2566,74.4,-0.2372,0.0109,0.2481,910.2239,0.162934,-423.03079,-423.023806,-423.022862,-423.061946,28.439,-1864.6417384821,-1877.146110325,-1887.815018343,-1734.681487037
gdb_114078,CCC1CC2(C)CC1C2,3.18321,1.09967,0.98499,0.058,92.75,-0.2846,0.0863,0.3709,1375.6225,0.230404,-352.363924,-352.35485,-352.353906,-352.397233,36.472,-2346.010167472,-2362.5356169871,-2376.762501035,-2177.8001049321
gdb_41931,C1OC2OCC=CC2=C1,3.49023,1.59644,1.15379,2.491,79.94,-0.2276,-0.0278,0.1997,1034.6867,0.138187,-421.836725,-421.829768,-421.828824,-421.868122,27.378,-1743.2068243111,-1753.951033409,-1763.433949417,-1626.768764307
gdb_125374,Cc1c[nH]nc1C(=O)N,2.62715,1.58181,0.99331,4.0418,72.63,-0.2415,-0.0121,0.2294,1132.734,0.125683,-434.135619,-434.126792,-434.125847,-434.169669,31.617,-1621.286218174,-1629.9671776801,-1638.856470174,-1512.530123348
gdb_52800,CC#CC1(C)OC1C#C,1.9269,1.27715,0.84655,2.1236,84.53,-0.2433,0.0141,0.2575,1399.0705,0.131121,-384.613343,-384.603047,-384.602103,-384.65068,35.957,-1739.708461636,-1748.3580456921,-1757.8409617,-1627.2538287641
gdb_91752,OC1CC2OC1CC=C2,2.26567,1.97853,1.67544,1.3078,74.12,-0.2427,0.0088,0.2515,926.3021,0.162598,-423.038775,-423.031713,-423.030769,-423.069926,29.474,-1869.652397847,-1882.1078239881,-1892.776732006,-1739.6890088571
gdb_26879,Cc1c(ncc(=O)[nH]1)O,3.00359,1.44269,0.98054,3.4457,75.16,-0.2045,-0.0619,0.1427,1128.6436,0.11332,-454.014286,-454.006227,-454.005283,-454.047127,29.977,-1557.4196071721,-1565.693940846,-1573.990864844,-1454.642418098
gdb_59119,CC(C)C1C2C3CC1N23,3.2349,1.25593,1.09622,1.828,84.27,-0.2384,0.0696,0.3079,1214.7379,0.195075,-367.161092,-367.152599,-367.151655,-367.194258,33.318,-2070.4697105541,-2084.6934570571,-2097.14135309,-1921.9182499661
gdb_27311,CC1=COC(O)=NC1=N,3.25503,1.41547,0.99247,4.3847,71.86,-0.2345,-0.0219,0.2126,1127.1303,0.113688,-453.992218,-453.984389,-453.983445,-454.024563,29.49,-1543.5717385601,-1551.990399304,-1560.287323302,-1440.483305022
gdb_129531,c1c(cn[nH]1)OC(=O)N,5.16755,1.02575,0.85611,4.4998,64.65,-0.2257,0.0213,0.247,1247.211,0.10273,-470.055839,-470.047882,-470.046938,-470.090023,28.805,-1434.890317305,-1442.339476644,-1450.043404637,-1339.333246785
gdb_119943,COCC1C(O)C1C#C,2.27853,1.13256,0.92702,0.4713,78.61,-0.2469,0.0366,0.2835,1351.6374,0.155899,-422.957522,-422.947289,-422.946345,-422.993441,36.36,-1818.66540907,-1829.131004172,-1839.79991219,-1691.693982992
gdb_27520,OC1=NC(=O)NC(=N)N1,2.02893,2.01178,1.01016,2.6862,63.8,-0.2571,-0.0209,0.2363,1062.0972,0.092434,-486.155824,-486.148637,-486.147693,-486.187736,27.277,-1349.027633326,-1356.070794342,-1363.18172633,-1258.422236325
gdb_30768,CCc1ccn(c1O)C,3.02791,1.19708,0.92297,0.9782,83.54,-0.1749,0.0554,0.2302,1324.9586,0.170028,-403.187006,-403.176899,-403.175955,-403.222974,35.988,-1950.397745931,-1961.830959911,-1973.092863934,-1816.7195036611
gdb_13711,CC1CN1CCCO,5.72866,0.78158,0.73112,2.2903,76.25,-0.2212,0.0802,0.3014,1580.648,0.18726,-366.225767,-366.216053,-366.215109,-366.260994,34.4,-1878.226053314,-1890.793803566,-1902.649331103,-1739.838983508
gdb_86106,CN1CC(C)=CC1C=O,2.45097,1.23552,0.87232,3.4003,83.97,-0.2123,-0.0249,0.1874,1356.933,0.168954,-403.160595,-403.150975,-403.15003,-403.195569,34.564,-1933.824605732,-1945.5634165951,-1956.824693109,-1799.522619516
gdb_64173,CC1(N)CCC1(N)C#N,2.18144,1.49382,1.38778,4.4411,79.0,-0.2384,0.025,0.2635,1088.8537,0.170716,-399.323299,-399.31363,-399.312686,-399.356787,37.369,-1875.0477202291,-1886.755155642,-1898.017059665,-1739.453065473
gdb_16712,OC1CC2NC1C2=O,2.98924,2.31175,1.82455,4.6195,60.45,-0.2421,-0.0114,0.2307,767.167,0.120131,-399.773169,-399.766526,-399.765582,-399.803861,25.784,-1458.568741911,-1467.731628329,-1476.029179836,-1357.192780434
gdb_44940,O=C1OC2OC1CC=C2,2.76025,1.87833,1.60608,3.466,63.74,-0.2621,-0.0181,0.244,870.5176,0.115176,-457.807467,-457.801103,-457.800159,-457.838175,25.473,-1588.51393314,-1597.852522078,-1606.149446076,-1484.758457535
gdb_33228,CCCCc1cc[nH]c1,5.13114,0.64387,0.61759,1.7856,89.65,-0.1985,0.0517,0.2502,1892.9543,0.195333,-367.260395,-367.250791,-367.249847,-367.29606,35.466,-2132.7832367811,-2146.3098207851,-2158.757716818,-1985.7999211841
gdb_116879,OCCC#CC(O)C#C,3.33639,0.59806,0.5293,2.6266,79.52,-0.2577,0.0106,0.2683,2016.4491,0.132101,-421.742363,-421.731601,-421.730657,-421.780653,36.855,-1683.9938200531,-1692.3503574061,-1701.833273414,-1571.881179586
gdb_114875,OCC1CC2COC2C1,4.00623,0.98284,0.87803,2.3835,77.93,-0.2406,0.0733,0.3139,1360.0352,0.184011,-424.213542,-424.204996,-424.204052,-424.247278,32.383,-1978.9776433361,-1992.2789516091,-2004.133851637,-1837.265403339
gdb_88525,OC1CC1C1(CO1)C=O,2.31329,1.42558,1.19841,3.3796,68.83,-0.2411,-0.0425,0.1986,1100.5962,0.133546,-458.923891,-458.915231,-458.914287,-458.957622,32.212,-1661.2284210421,-1670.9033548041,-1680.3862708121,-1545.9989433721
gdb_126786,CCn1c(=O)oc(n1)O,2.71231,1.36562,0.96402,1.481,63.67,-0.2283,0.0292,0.2575,1182.0842,0.112328,-491.127951,-491.119491,-491.118547,-491.16178,30.143,-1492.069564894,-1500.09163995,-1508.388563948,-1389.65633104
gdb_125780,CC1=NOC(OC=N)=N1,7.26333,0.87785,0.78702,1.7001,68.59,-0.2728,-0.0322,0.2406,1383.9779,0.100193,-470.006943,-469.998637,-469.997693,-470.04175,28.312,-1404.207637241,-1411.437795939,-1419.141723932,-1309.041504828
gdb_27095,Cc1c(ocn1)CC=O,2.92866,1.13842,0.89248,1.7215,72.6,-0.2352,-0.0344,0.2008,1271.6591,0.123088,-437.933895,-437.925148,-437.924204,-437.969213,30.104,-1655.5777024971,-1664.309490232,-1673.199410235,-1547.9774792491
gdb_117075,C(CO)C(=O)C(=O)CO,4.61198,0.69553,0.61117,2.6981,66.34,-0.2426,-0.0848,0.1578,1739.9705,0.131339,-496.106632,-496.095993,-496.095049,-496.143915,35.569,-1639.2241904481,-1647.65665639,-1657.139572398,-1525.967601074
gdb_12121,C1CC1(C2(CC2)O)O,3.18421,1.92305,1.49733,0.0006,67.73,-0.2437,0.0708,0.3145,899.2537,0.151901,-384.902919,-384.894704,-384.89376,-384.934996,32.389,-1688.2495860911,-1699.0923141021,-1709.168853624,-1567.99438884
gdb_93212,CC1CNC(=O)C(N)=N1,2.91762,1.38923,0.97835,1.8869,76.0,-0.2278,-0.027,0.2009,1194.262,0.149805,-435.327223,-435.318691,-435.317747,-435.360048,32.922,-1741.176832696,-1751.820012845,-1761.895924858,-1618.281077573
gdb_69284,CC12CC1C(=CC2)C#N,3.83865,1.11581,0.98617,4.7495,84.56,-0.2494,-0.0413,0.2081,1228.8081,0.148522,-364.838744,-364.830681,-364.829737,-364.871135,31.259,-1868.8786792501,-1879.8180436471,-1889.89395566,-1746.5828227311
gdb_121610,C(COC(=O)C(=O)N)O,3.4053,0.88041,0.72594,2.5669,63.11,-0.2562,-0.0504,0.2059,1499.9048,0.122656,-512.213503,-512.20374,-512.202795,-512.249808,33.666,-1557.682533443,-1565.7755170161,-1574.6648095101,-1450.189614234
gdb_31861,COc1ccc(cn1)O,4.93166,1.03976,0.86336,1.8733,76.71,-0.2076,-0.02,0.1875,1284.6824,0.125231,-437.943348,-437.935312,-437.934368,-437.975941,30.075,-1661.5095450741,-1670.687491708,-1679.577411711,-1552.199359801
gdb_100928,OCC(O)C(CO)C=O,2.52427,0.99607,0.83422,2.1774,68.3,-0.2429,-0.0181,0.2249,1412.389,0.155926,-497.288877,-497.278195,-497.277251,-497.325104,37.27,-1753.2419482391,-1763.424536782,-1774.0934448,-1625.9517475891
gdb_98841,CN1CCC1C(=O)CO,2.7527,1.03958,0.92875,3.7183,76.76,-0.2321,-0.0273,0.2048,1358.9993,0.169291,-440.27204,-440.262441,-440.261497,-440.307107,34.669,-1867.081493474,-1878.8328545171,-1890.09475854,-1732.581841923
gdb_130768,C1C=Cn2c1noc2=O,3.50757,1.72165,1.16312,5.8184,65.68,-0.2411,-0.0341,0.207,954.4994,0.091179,-452.769315,-452.762929,-452.761985,-452.800227,24.526,-1404.0407198471,-1411.58777059,-1418.698702578,-1313.424027684
gdb_1300,COCCC(C)O,6.92163,1.06106,0.96842,0.4474,65.05,-0.2482,0.0717,0.3199,1230.4102,0.169192,-348.045948,-348.036728,-348.035784,-348.079973,31.914,-1681.5070018861,-1692.607008587,-1703.277171623,-1558.2303488
gdb_120772,COCC1OC1C1CN1,3.16178,0.92303,0.8038,0.8778,76.0,-0.2463,0.0728,0.319,1490.7204,0.17013,-440.215774,-440.206296,-440.205352,-440.251286,33.605,-1831.7740720801,-1843.601361712,-1854.863265735,-1697.553662034
gdb_78190,CC1C2C(O)C(C#N)N12,2.18812,1.64923,1.4481,3.658,72.39,-0.2524,0.0034,0.2558,1001.8181,0.135841,-417.963915,-417.955455,-417.954511,-417.996712,31.742,-1662.1445841821,-1671.945019744,-1681.4279357521,-1546.224846612
gdb_47058,O=C1COC2CCC2N1,3.54007,1.37877,1.09667,3.7609,72.66,-0.2332,0.0284,0.2616,1098.3555,0.150072,-439.109546,-439.102054,-439.10111,-439.141702,29.286,-1765.4576659421,-1776.7540829601,-1786.829994973,-1642.5022974641
gdb_4743,Cc1coc(n1)C=O,7.04127,1.31959,1.11903,3.6216,65.48,-0.2576,-0.0748,0.1828,1001.4822,0.095391,-398.646755,-398.639649,-398.638705,-398.678418,24.849,-1379.5854390991,-1386.6806833621,-1393.792242859,-1292.189750633
gdb_56526,CC(O)(C#N)C(N)C#C,1.97089,1.60795,1.11658,3.6849,74.24,-0.2628,0.0145,0.2773,1135.0077,0.133069,-417.975003,-417.964885,-417.96394,-418.009515,37.159,-1669.1024039741,-1677.862429614,-1687.344718113,-1554.258844339
gdb_129802,C1COc2c1n[nH]c2N,3.19972,1.57573,1.07811,1.5809,71.52,-0.1983,0.0262,0.2245,1068.9453,0.127592,-434.067211,-434.059415,-434.05847,-434.099933,28.878,-1578.359582502,-1587.687503787,-1596.576796281,-1468.770155724
gdb_70642,CC12NC1CNC2C#N,2.4345,1.61479,1.18155,5.6701,76.15,-0.2343,0.0314,0.2657,1080.703,0.149199,-398.116812,-398.108557,-398.107613,-398.149496,31.503,-1745.81788926,-1756.6355169111,-1766.711428924,-1623.08967904
gdb_96350,CC1CCOCC1(C)O,2.10725,1.61031,1.17837,0.5154,81.01,-0.2383,0.0707,0.309,1171.5296,0.2058,-425.443028,-425.433589,-425.432645,-425.476218,37.394,-2122.6395537961,-2137.15760202,-2150.198494058,-1967.213732113
gdb_2610,C(C#CC#N)C#N,12.41438,1.01228,0.9414,4.2101,60.24,-0.3107,-0.0654,0.2453,1081.564,0.054932,-301.090914,-301.08422,-301.083276,-301.122066,22.041,-1059.728414074,-1063.527981069,-1068.268184055,-1001.399569997
gdb_45152,O=C1NC2CC3(CC3)C12,2.86144,1.5734,1.19771,3.6088,76.3,-0.2393,0.0289,0.2682,1054.0194,0.148756,-401.940282,-401.932718,-401.931774,-401.972418,29.916,-1795.918835329,-1807.170699208,-1817.246611221,-1673.206940343
gdb_97202,CN=C1CN(CCO1)C,3.37254,1.11279,0.87522,2.6543,83.83,-0.2225,0.0259,0.2484,1377.3096,0.182918,-420.40623,-420.396878,-420.395934,-420.44068,34.24,-1939.015987689,-1951.8108961991,-1963.665796227,-1797.391598952
gdb_90917,CC1OC2C3CC12CC3,3.37469,1.43138,1.36576,1.7497,82.68,-0.2392,0.0619,0.3011,1060.6058,0.18422,-386.990859,-386.983368,-386.982423,-387.022235,31.315,-1975.9179094521,-1989.881867229,-2001.736139748,-1832.980771887
gdb_101164,CCC(C)C1C(C)C1O,2.29237,1.06709,0.87302,1.1955,89.05,-0.2431,0.0587,0.3018,1496.8475,0.226677,-389.483252,-389.471967,-389.471023,-389.519681,41.504,-2284.2137086611,-2299.3511082681,-2313.577992316,-2117.7054505291
gdb_19030,N=C1OC2CC3C2N13,4.30169,2.3606,2.02423,4.145,61.58,-0.261,0.0226,0.2836,690.3513,0.109842,-378.687037,-378.681561,-378.680617,-378.716496,22.201,-1392.591818142,-1401.598454819,-1409.303010321,-1297.075535707
gdb_47415,C1COC(=O)C12COC2,2.8083,1.53378,1.19278,4.2654,67.32,-0.2584,-0.0006,0.2578,1044.8725,0.137338,-458.983118,-458.975428,-458.974483,-459.015982,28.262,-1698.3938965851,-1708.6775140771,-1718.1598025761,-1582.6203686121
gdb_66062,CC1(OCC1C#C)C=O,2.39659,1.28907,1.20844,1.7219,74.75,-0.2488,-0.0358,0.213,1132.0809,0.132227,-421.782518,-421.773137,-421.772193,-421.817091,33.708,-1709.1914439481,-1718.4145712301,-1727.897487238,-1594.7463525281
gdb_61607,CC(CN1CC1C)C#C,3.1854,0.86378,0.7278,1.3918,89.36,-0.2272,0.0597,0.2869,1611.3082,0.191537,-367.151917,-367.141475,-367.140531,-367.187658,38.574,-2064.712315479,-2077.7130469411,-2090.160942974,-1917.776690566
gdb_113689,COC1CC1C(=O)CO,3.22571,0.92136,0.84068,4.0574,74.23,-0.2618,-0.022,0.2398,1445.7092,0.156455,-460.148411,-460.138572,-460.137628,-460.18411,34.816,-1801.7741218081,-1812.486327947,-1823.155235965,-1674.408620078
gdb_3436,NC1=NCC2OC12,5.11402,2.87284,2.06683,1.9443,54.73,-0.2316,0.015,0.2466,617.9992,0.103861,-340.625597,-340.619915,-340.618971,-340.654742,22.127,-1257.88571613,-1265.8739057,-1272.986092706,-1171.299514274
gdb_133337,NC1=C(F)ON=NC1=N,2.47534,1.50481,0.9364,1.9997,80.11,-0.1842,-0.1062,0.078,1105.5542,0.072933,-510.057419,-510.048378,-510.047434,-510.091336,31.915,-1190.717780279,-1195.708986865,-1202.226922848,-1108.14324346
gdb_70823,CC12CC3C1(O)CC23O,2.32661,1.68539,1.51152,2.3042,75.7,-0.2414,0.0671,0.3085,1000.3377,0.157489,-422.956558,-422.947916,-422.946972,-422.98891,34.166,-1818.060490394,-1829.5244523151,-1840.1933603331,-1688.850739713
gdb_58121,CC(O)C(C)(O)CC#C,3.01969,1.02517,0.93435,1.4111,80.42,-0.2606,0.0438,0.3044,1351.3034,0.177771,-424.19839,-424.187379,-424.186434,-424.233767,41.321,-1969.4696269681,-1981.2241255561,-1993.078398075,-1828.78712924
gdb_100008,COC(C)(C)C(O)C=O,2.48056,1.19074,0.99992,2.5608,75.28,-0.2581,-0.0335,0.2247,1288.3099,0.177877,-461.366006,-461.355175,-461.354231,-461.401693,39.211,-1937.9743227491,-1949.841145448,-1961.6960454761,-1797.2303291391
gdb_68635,CC12CCC(O1)C2C=O,2.66836,1.44232,1.17314,2.7485,75.89,-0.239,-0.0243,0.2147,1110.6327,0.15885,-423.024472,-423.016262,-423.015318,-423.057214,31.631,-1860.6771366201,-1872.412182429,-1883.081090447,-1731.712114449
gdb_54472,NC(=O)C12OC1C1NC21,3.68797,1.37422,1.14776,1.9401,65.34,-0.2307,-0.0009,0.2298,1038.3919,0.112018,-453.871071,-453.863461,-453.862517,-453.90324,29.466,-1467.550905737,-1476.106990952,-1484.40391495,-1364.352030615
gdb_55798,CC(=O)NC1C2CC1C2,4.24851,0.92791,0.84113,3.4438,82.45,-0.2402,0.0343,0.2745,1428.9816,0.171337,-403.133389,-403.124502,-403.123558,-403.170006,32.622,-1916.752595878,-1928.951370838,-1940.213274861,-1783.481606949
gdb_120589,CCOC1CC1(O)C#N,3.27484,0.90588,0.87246,2.9984,75.08,-0.2577,0.0102,0.2679,1417.3461,0.144823,-439.067816,-439.057991,-439.057047,-439.103047,35.067,-1739.2717153721,-1749.104153893,-1759.180065906,-1618.245937069
gdb_28997,c1cc(c(nc1)O)C#N,3.06218,1.54657,1.02759,4.5808,75.19,-0.2574,-0.0646,0.1928,1054.6604,0.092173,-415.694851,-415.687924,-415.68698,-415.726357,26.182,-1493.9897424341,-1501.1979383171,-1508.308870305,-1404.0018142891
gdb_56014,[O-]C(=O)CC1CNC=[NH+]1,4.41751,0.97975,0.82817,7.8735,70.14,-0.2427,-0.0028,0.24,1320.4728,0.13824,-455.198721,-455.190728,-455.189783,-455.232019,29.439,-1672.8116096731,-1682.9044644291,-1692.386752928,-1556.95023044
gdb_36053,C#CCC1(CCC1)C#C,2.13225,1.41679,1.03725,0.9153,86.72,-0.2535,0.0424,0.2959,1226.5234,0.156723,-348.676602,-348.667188,-348.666244,-348.710699,35.8,-1915.737286316,-1926.7180663071,-1937.386974325,-1788.134586184
gdb_109451,CNC1C(=O)OC11CC1,2.31668,1.46281,0.99814,3.2008,73.1,-0.23,0.0042,0.2342,1211.2004,0.147069,-439.078962,-439.070191,-439.069247,-439.112749,32.258,-1746.265930686,-1756.759763693,-1766.8356757061,-1624.334029387
gdb_14006,N#CC1OC11CCC1,4.33153,1.4873,1.285,4.0774,66.28,-0.2909,-0.0044,0.2865,950.9209,0.118652,-362.642656,-362.635424,-362.63448,-362.674419,26.646,-1513.346512557,-1522.140423683,-1530.43797519,-1412.898636891
gdb_48392,O=CC1(CC2NC12)C#C,2.27608,1.667,1.20486,3.8576,75.56,-0.2352,-0.0244,0.2109,1050.4406,0.122208,-400.667501,-400.659104,-400.658159,-400.700729,31.324,-1625.0889227141,-1634.0409661081,-1642.930258602,-1516.4332293281
gdb_48146,C#CC(=O)NC(=N)C=O,4.14305,0.85791,0.71074,5.3149,71.28,-0.2663,-0.0958,0.1706,1451.4119,0.08651,-452.732672,-452.723657,-452.722713,-452.767605,30.934,-1381.04690756,-1386.944237142,-1394.05516913,-1292.953429086
gdb_77569,CC1C2(C)OC2C1(C)C,2.28057,1.43278,1.28475,1.7422,85.35,-0.2418,0.0851,0.3269,1186.2511,0.20272,-388.275992,-388.265891,-388.264947,-388.309885,38.886,-2154.498813235,-2168.6020780101,-2181.642970048,-1999.7701540511
gdb_133868,C1C2C3CC4CC2C13C4,3.01698,1.89549,1.84489,0.2864,85.74,-0.2465,0.092,0.3384,895.6742,0.187833,-349.901681,-349.895706,-349.894762,-349.93142,27.489,-2056.633764613,-2071.5496535431,-2083.404553571,-1912.9254184871
gdb_80319,OC1C2CC(=CC12)C#C,3.59544,1.14078,1.10684,1.3227,84.09,-0.2219,-0.0284,0.1935,1152.8605,0.13561,-384.653308,-384.645258,-384.644314,-384.685662,31.68,-1764.786858821,-1774.845828091,-1784.328744099,-1649.2053486021
gdb_130322,NC1=NON=C(N)C1=N,2.51277,1.83809,1.06672,2.9693,71.81,-0.2207,-0.0652,0.1555,1037.0563,0.102138,-466.125791,-466.118059,-466.117115,-466.157704,30.191,-1317.910717034,-1325.500438389,-1333.204366382,-1220.568383409
gdb_27576,Cc1cncc(n1)C#N,3.38424,1.27717,0.93259,4.3541,78.9,-0.2723,-0.0835,0.1888,1178.7262,0.102277,-395.796249,-395.788527,-395.787582,-395.829357,27.489,-1545.346961521,-1552.944840493,-1560.648140977,-1449.626738661
gdb_55338,[O-]C(=O)C1[NH2+]CC1C#N,2.13884,1.59889,1.1775,7.2868,65.23,-0.2663,-0.0083,0.258,1061.3496,0.11389,-453.965222,-453.957135,-453.95619,-453.99884,28.888,-1526.631505596,-1534.888269018,-1543.184565507,-1424.341891015
gdb_58450,CC(C)C1(CC(=O)C1)O,3.1117,1.03564,0.97436,1.5968,78.8,-0.2432,-0.0266,0.2166,1323.8053,0.178367,-424.241161,-424.230929,-424.229985,-424.276998,38.19,-1996.308814407,-2008.552142506,-2020.407042534,-1855.914970819
gdb_17414,OC1CC11CC2NC12,4.21495,1.58618,1.5308,2.3146,68.93,-0.222,0.0765,0.2985,895.1891,0.142369,-363.78521,-363.77801,-363.777066,-363.816399,28.308,-1602.4578106291,-1613.048907531,-1622.532451048,-1488.278783025
gdb_71024,OC12CC34C=CC(C13)C24,4.05126,1.67573,1.39641,1.3303,76.16,-0.2146,0.0029,0.2175,919.7044,0.136634,-384.578999,-384.572464,-384.57152,-384.609293,28.095,-1718.1572925401,-1729.1669379451,-1738.649853953,-1601.2831137811
gdb_117860,CC(CCO)C#CC#C,3.76435,0.57748,0.51383,2.3691,95.21,-0.24,-0.0083,0.2316,2080.5655,0.155918,-385.834694,-385.823906,-385.822962,-385.871306,38.167,-1878.2655863811,-1888.3835414971,-1899.052449515,-1751.985047712
gdb_12012,CC1(O)CCC2OC12,3.20908,2.01745,1.75686,1.7617,66.37,-0.2564,0.0702,0.3266,838.6912,0.153444,-384.939113,-384.931456,-384.930511,-384.970481,29.963,-1710.9616468371,-1722.15452487,-1732.230436883,-1590.261545705
gdb_41713,C1OCC23N=COC2C13,4.08231,1.5187,1.29084,1.215,67.61,-0.2434,0.0063,0.2497,955.8368,0.127151,-437.877796,-437.871375,-437.870431,-437.908462,25.67,-1620.375075106,-1630.566448775,-1639.456368778,-1509.85567999
gdb_66466,CC12C3C1C1(C)CN2C31,3.4378,1.57491,1.45338,1.5911,81.96,-0.2126,0.0819,0.2944,1006.9502,0.171123,-365.93153,-365.923857,-365.922912,-365.963002,31.397,-1926.7601094101,-1939.7213078051,-1950.982584319,-1790.5166103481
gdb_55464,C1CCC(CC1)C(=O)N,3.17589,1.01903,0.93156,3.3297,82.39,-0.2386,0.0377,0.2763,1366.085,0.196449,-404.415619,-404.406288,-404.405344,-404.450603,35.078,-2093.511841034,-2107.209107486,-2119.657003519,-1945.845168136
gdb_122777,C#CC(=O)CCCCO,5.73633,0.51276,0.47619,1.3738,80.13,-0.2641,-0.0558,0.2083,2194.9972,0.155471,-423.002281,-422.991536,-422.990592,-423.039536,36.936,-1846.7520844011,-1856.896394895,-1867.565302913,-1720.6190103471
gdb_32780,Cc1c(cc[nH]1)CCO,2.99628,0.98089,0.78642,2.602,82.91,-0.1923,0.0474,0.2398,1466.4474,0.170935,-403.187689,-403.177858,-403.176914,-403.223702,35.285,-1950.826334578,-1962.4327410421,-1973.694645065,-1817.1763302131
gdb_47623,C#CC1=CCNCC1=O,2.93333,1.38635,0.97044,3.1044,80.98,-0.2231,-0.0627,0.1604,1167.6172,0.124593,-400.735559,-400.727387,-400.726443,-400.768458,30.806,-1667.795930236,-1676.889163155,-1685.779083158,-1558.933786389
gdb_73228,CC12OCC1CNC2=O,2.19519,1.95357,1.40441,4.8235,71.41,-0.2295,0.0185,0.248,989.1956,0.148931,-439.115048,-439.106995,-439.106051,-439.147593,30.545,-1768.9102204601,-1779.854604929,-1789.930516942,-1646.198952983
gdb_54533,NC(=O)C12CN1CCC2,3.13546,1.36819,1.13051,2.9794,75.04,-0.2344,0.0262,0.2606,1120.8859,0.161634,-419.23419,-419.226072,-419.225127,-419.26682,31.856,-1831.401959243,-1843.194108371,-1853.86238888,-1702.006465898
gdb_118403,CCN=C(CCO)OC,2.27174,0.87655,0.66865,1.9265,82.64,-0.2377,0.0301,0.2678,1734.2345,0.191152,-441.472724,-441.461261,-441.460317,-441.510929,39.35,-1992.6698897161,-2005.028679471,-2017.476575504,-1846.768399635
gdb_84566,CC1C=CC2C3OC2C13,3.04749,1.65832,1.28058,2.0764,79.59,-0.2317,0.0063,0.238,1022.5199,0.160924,-385.835658,-385.828583,-385.827639,-385.866863,29.246,-1878.8705050571,-1891.3184010901,-1901.987309108,-1749.1970252251
gdb_56,CC(=O)C#C,10.21876,4.04324,2.94978,2.8579,42.02,-0.2654,-0.0575,0.2079,416.7799,0.065175,-229.927277,-229.921622,-229.920677,-229.955843,18.723,-925.273315662,-929.724236999,-934.465067494,-870.565198515
gdb_30094,CC1CC1C1=CN=CO1,3.72229,1.14055,1.04758,2.2909,79.35,-0.2228,0.0053,0.2281,1199.3301,0.14909,-401.972974,-401.965005,-401.964061,-402.006012,30.011,-1816.4333595571,-1827.4310822911,-1837.506994304,-1694.2874776891
gdb_75138,CC1=CNC(C1=O)(C)C,2.5525,1.46188,1.1727,4.0978,83.11,-0.2075,-0.0231,0.1844,1157.3233,0.169739,-403.203864,-403.194189,-403.193245,-403.237993,35.986,-1960.976292653,-1972.6805905211,-1983.942494544,-1826.1440613321
gdb_52582,CC#CC(C#N)C(C)C,2.06536,1.05865,0.72937,4.1103,88.55,-0.2649,0.0218,0.2867,1593.3376,0.167859,-366.013081,-366.001967,-366.001022,-366.051164,38.299,-1977.934095869,-1988.736035795,-1999.997312309,-1845.8390588061
gdb_22617,ON=C1C(O)C2CC12O,2.41899,1.55587,1.05881,1.0343,69.06,-0.2379,0.0006,0.2385,1104.1183,0.122058,-474.933645,-474.924826,-474.923882,-474.966887,33.095,-1518.7449724841,-1527.430952062,-1536.320872065,-1409.58601688
gdb_29778,Cc1c(cn(c1O)C)N,2.44193,1.5191,0.94939,1.0319,80.83,-0.1607,0.0582,0.2189,1236.8821,0.158035,-419.236292,-419.22576,-419.224816,-419.27191,37.108,-1832.720983161,-1842.998325563,-1853.667233581,-1705.200486708
gdb_84,CCC(C)O,8.11598,3.43678,2.66869,1.3894,49.45,-0.2617,0.0733,0.335,521.8605,0.136091,-233.555951,-233.549143,-233.548199,-233.585602,23.99,-1318.744048986,-1327.80276891,-1336.102202944,-1224.603893788
gdb_104964,C#CC(=O)C1(CC1)CO,2.12499,1.6237,1.03957,1.9111,76.4,-0.2653,-0.0661,0.1992,1147.6098,0.133316,-421.786764,-421.777414,-421.77647,-421.821212,34.265,-1711.8558471621,-1721.0984272231,-1730.581343231,-1597.332317117
gdb_129250,N=C1OCC2=C1N=NO2,2.17178,1.92431,1.02693,1.6222,70.58,-0.2558,-0.0877,0.1681,1039.2352,0.077632,-468.817136,-468.809703,-468.808759,-468.84959,26.451,-1285.444656392,-1291.4455249591,-1297.963460942,-1202.172957074
gdb_15897,COC1C(C)OC1=N,2.61918,2.07603,1.29041,1.8103,66.34,-0.2534,0.0171,0.2705,967.419,0.141031,-400.989054,-400.980619,-400.979675,-401.022167,29.973,-1593.6959024621,-1603.51139824,-1612.994941757,-1480.468178502
gdb_94748,CC1CCC2(OC12)C#N,3.8838,1.15066,1.00728,4.5158,76.91,-0.284,0.0058,0.2898,1203.4629,0.148216,-401.965408,-401.957212,-401.956268,-401.998066,31.216,-1811.6856264631,-1822.5409046541,-1832.616816667,-1689.3012911751
gdb_109824,COC1C(O)C1CC#C,3.59645,0.87969,0.81076,2.6633,78.51,-0.2356,0.0564,0.2919,1469.3565,0.156189,-422.951843,-422.941807,-422.940863,-422.98772,36.171,-1815.1017854591,-1825.690999834,-1836.359907852,-1688.104004003
gdb_118088,CC1(CO1)C(O)CCO,3.17952,0.87779,0.76119,1.4617,74.89,-0.2591,0.0804,0.3395,1536.2755,0.17997,-461.337581,-461.327257,-461.326312,-461.373211,37.762,-1920.1373794241,-1932.322349186,-1944.176621705,-1779.357617801
gdb_10900,CC12CC1C(O)C2=O,3.18593,2.02687,1.43379,2.0698,65.56,-0.2284,-0.0147,0.2136,883.3348,0.1292,-383.730281,-383.722327,-383.721382,-383.762424,29.257,-1580.260307263,-1589.4897096351,-1598.379629638,-1473.4174873781
gdb_52289,O=CCOC1CNC1=O,3.89637,0.83004,0.71914,4.8636,67.15,-0.2466,-0.0296,0.2171,1496.4413,0.121936,-475.028299,-475.019116,-475.018172,-475.064099,31.021,-1578.1412093701,-1586.598775672,-1595.488695675,-1470.587421788
gdb_81018,CC1C2CC1(C)OC=N2,2.44618,1.87811,1.37525,2.2696,77.91,-0.2404,0.0215,0.262,1014.9831,0.171989,-403.15621,-403.148214,-403.14727,-403.187986,32.223,-1931.0729787671,-1943.8308642461,-1955.092768269,-1794.7642187691
gdb_58652,CC(C)C1(CN1C)C#N,1.85596,1.49529,1.16892,4.7884,83.76,-0.2506,0.0252,0.2758,1219.7612,0.180437,-383.260043,-383.249799,-383.248855,-383.29475,37.621,-1983.958182269,-1996.1939802601,-2008.048880288,-1842.7510870171
gdb_37154,C1C2C3C4C5NC5C13N24,4.03918,1.88722,1.65312,1.0516,74.93,-0.2244,0.0709,0.2953,838.8028,0.139215,-380.723741,-380.718103,-380.717159,-380.753298,25.056,-1648.1090903791,-1659.680983848,-1669.163899856,-1530.412247321
gdb_69079,CC12OC1(CC=C2)C=O,2.75742,1.65242,1.21237,3.5831,74.6,-0.2512,-0.0406,0.2107,1033.9186,0.134082,-421.830805,-421.822676,-421.821732,-421.863139,31.055,-1739.4919710311,-1749.500739581,-1758.983655589,-1623.64188696
gdb_18531,OCCC1CC2CC12,5.33449,1.02785,0.97056,1.4642,74.7,-0.2518,0.0813,0.3331,1249.0283,0.177539,-348.967284,-348.959044,-348.9581,-349.000289,30.959,-1864.972435725,-1877.5772090081,-1888.83974054,-1732.184628726
gdb_95573,OC1CCC=CNC1=O,2.48057,1.59719,1.029,3.7021,75.55,-0.2292,-0.012,0.2172,1134.9581,0.150073,-439.133205,-439.125237,-439.124293,-439.165712,31.085,-1780.303901373,-1791.3016241071,-1801.37753612,-1657.5687885541
gdb_34296,C#CC12CCC(CC1)O2,3.21133,1.45355,1.28461,1.6922,80.21,-0.2541,0.0339,0.288,1051.6182,0.161058,-385.875097,-385.867491,-385.866546,-385.906917,30.897,-1903.618832508,-1915.7335212621,-1926.401801771,-1774.3312707111
gdb_59775,CC(O)C1CCCC=C1,3.07601,1.06277,0.96649,1.3941,87.95,-0.2306,0.0337,0.2643,1366.4239,0.206597,-388.311554,-388.302151,-388.301207,-388.345624,36.356,-2176.8142882931,-2191.35555435,-2204.396446388,-2022.196698202
gdb_78712,OC1C2C3C1C=CC23O,3.11836,1.6168,1.25246,1.8738,72.05,-0.2207,0.011,0.2317,993.9299,0.136089,-421.779156,-421.771806,-421.770862,-421.810344,30.31,-1707.0817586901,-1717.5793567511,-1727.062272759,-1590.5125493051
gdb_54970,CC(=O)N1CC1(C)C=O,3.30498,1.04398,0.9606,4.33,75.02,-0.2532,-0.035,0.2182,1285.4601,0.143717,-439.103661,-439.093692,-439.092748,-439.13907,34.785,-1761.764775477,-1771.506852702,-1781.582764715,-1640.850693776
gdb_107455,CC1(C)CC2CC12CO,2.04514,1.56173,1.24622,1.3691,85.08,-0.2472,0.0708,0.3179,1170.3894,0.204862,-388.26636,-388.256719,-388.255775,-388.300211,37.728,-2148.4546465471,-2162.8465654621,-2175.8874575,-1993.6996319851
gdb_130,CCOC=O,18.87188,2.54729,2.47133,4.0425,40.48,-0.2778,0.0091,0.2868,510.9124,0.089832,-268.307873,-268.301991,-268.301047,-268.337439,18.727,-1027.082258349,-1033.167213122,-1039.094663136,-959.374664758
gdb_121629,CCCOC(=O)C(C)O,4.06905,0.69166,0.6188,3.2022,76.69,-0.2645,0.0059,0.2704,1858.6339,0.179556,-461.408084,-461.397118,-461.396174,-461.445711,38.044,-1964.3786464511,-1976.1607554351,-1988.015655463,-1824.852020301
gdb_91808,CC1CC2OC2(C)C1C,2.51908,1.45309,1.16394,1.8129,84.47,-0.2498,0.0767,0.3265,1196.1356,0.205291,-388.300951,-388.291558,-388.290614,-388.334743,36.631,-2170.160810366,-2184.7083515131,-2197.749243551,-2015.368772773
gdb_91537,CC1CC2NC12C1CO1,2.62166,1.37912,1.16212,0.9783,79.47,-0.2263,0.0731,0.2994,1153.6073,0.170751,-403.08184,-403.073299,-403.072355,-403.115183,32.645,-1884.405134437,-1896.8210275111,-1908.082931534,-1749.079681042
gdb_35170,C#CC1NC11C2CC1O2,3.78369,1.20875,1.07415,2.4504,76.32,-0.2385,0.0272,0.2657,1124.2811,0.122988,-400.597752,-400.590155,-400.589211,-400.629887,29.811,-1581.3207974731,-1590.774848067,-1599.66476807,-1471.97923675
gdb_100001,CCC(C)(C)C(C)C=O,2.47016,1.02839,0.91314,2.7947,89.09,-0.2415,-0.0178,0.2237,1457.8733,0.225212,-389.510831,-389.499218,-389.498274,-389.547681,42.563,-2301.5197793721,-2316.4513560271,-2330.678240075,-2135.2757025291
gdb_18634,OC1C2COC(=O)C12,3.28282,2.12171,1.83977,3.9973,56.77,-0.2623,-0.0022,0.2601,757.7269,0.108341,-419.697897,-419.691354,-419.690409,-419.728568,24.931,-1423.6058229581,-1431.942907532,-1439.646835525,-1328.9542479251
gdb_111251,OCC1C2CCCC1O2,2.58754,1.34725,1.30419,2.7648,76.58,-0.2346,0.0664,0.301,1116.512,0.184924,-424.209215,-424.200923,-424.199979,-424.24233,32.169,-1976.262411893,-1989.723107452,-2001.57800748,-1834.160488807
gdb_78873,OC1C2C3C2C2(CC2)C13,2.73876,1.79223,1.36062,1.7842,78.37,-0.2432,0.0867,0.3299,990.1125,0.160239,-385.819483,-385.812179,-385.811235,-385.850762,30.491,-1868.720546982,-1881.024743454,-1891.693651472,-1739.093502816
gdb_124680,CC(C=O)N1C=NN=N1,3.92529,1.03692,1.00227,3.6627,66.75,-0.2845,-0.062,0.2224,1190.9276,0.111813,-450.111603,-450.10331,-450.102365,-450.146096,28.441,-1457.611790686,-1465.738659745,-1474.034956234,-1355.511056314
gdb_40675,C1CN1C1CC11CCO1,3.69694,1.044,0.94996,1.1247,80.98,-0.218,0.0724,0.2904,1313.3317,0.170385,-403.073221,-403.064684,-403.06374,-403.107114,32.137,-1878.996634366,-1891.4150374761,-1902.676941499,-1744.0163109211
gdb_105022,OCC1(CN1)C(O)C#N,1.98048,1.76667,1.08305,3.9669,68.07,-0.2804,0.0083,0.2887,1106.9902,0.135657,-455.117202,-455.108229,-455.107285,-455.151004,33.135,-1621.6577035021,-1631.1355994381,-1640.6185154461,-1506.112588805
gdb_88416,CN1CC1C(C=O)C=O,1.91675,1.37125,0.92189,2.0983,75.15,-0.2404,-0.0586,0.1818,1284.9954,0.143975,-439.05605,-439.046213,-439.045269,-439.092399,33.75,-1731.8884444781,-1741.7133528911,-1751.789264904,-1611.564221237
gdb_79794,OC1C2C3CN4C3C1C24,3.78299,1.70224,1.57634,2.3389,73.47,-0.2238,0.0716,0.2954,890.02,0.150926,-401.876283,-401.870029,-401.869085,-401.906593,26.628,-1755.7588868381,-1767.8327875071,-1777.90869952,-1631.901160418
gdb_34513,C#CC1=CC2C3CN2C13,5.09015,1.20775,1.09944,1.6771,84.92,-0.2168,-0.0397,0.1772,1096.5281,0.125114,-363.498435,-363.491618,-363.490674,-363.529487,27.893,-1655.674338883,-1665.6184740061,-1674.508394009,-1545.9092095851
gdb_103042,OCC1(C#N)C2CN1C2,2.53335,1.65506,1.17631,3.2621,73.09,-0.2569,-0.0001,0.2568,1050.7694,0.136749,-417.921179,-417.913172,-417.912228,-417.953924,30.424,-1635.327359558,-1645.412056697,-1654.894972705,-1519.37499152
gdb_31691,c1cn(cc1CO)C=O,4.59404,0.91293,0.77039,1.7297,75.65,-0.2304,-0.0386,0.1918,1398.9373,0.124896,-437.934339,-437.926071,-437.925127,-437.967753,30.131,-1655.8563164931,-1664.888681039,-1673.778601042,-1547.0613161091
gdb_37078,C1OCC23COCC12O3,3.42008,1.64031,1.37373,1.9074,66.73,-0.2559,0.0713,0.3272,946.2149,0.137703,-458.937126,-458.93021,-458.929265,-458.968273,27.199,-1669.5335026571,-1680.3028121151,-1689.785100614,-1552.682541731
gdb_28151,CC1=Cc2cc[nH]c2C1,4.89941,1.19471,0.97202,2.0913,87.33,-0.1742,0.0141,0.1884,1206.91,0.149979,-364.861843,-364.854176,-364.853231,-364.89364,30.336,-1883.3735096411,-1894.5613676021,-1904.636652106,-1760.7049127761
gdb_110211,CC12CCC1(C)C2CO,2.2358,1.308,1.12578,1.4798,87.02,-0.2339,0.0747,0.3086,1258.9723,0.204223,-388.266144,-388.255957,-388.255012,-388.300797,38.185,-2148.3191046031,-2162.3684036041,-2175.408668133,-1994.0673522591
gdb_72430,CC12CC(CO1)C1CC21,2.47607,1.95211,1.64395,1.4871,80.48,-0.2392,0.0865,0.3256,955.9686,0.185262,-387.085459,-387.078326,-387.077382,-387.116283,30.828,-2035.2802608521,-2049.4688668511,-2061.323766879,-1891.9967383191
gdb_17720,O1C2C3C4C=CC13C24,4.855,2.66826,2.17774,1.9493,64.21,-0.2265,-0.0087,0.2178,637.7608,0.107967,-345.25976,-345.254705,-345.253761,-345.288426,22.041,-1422.0226177511,-1431.2946907351,-1438.999246237,-1326.624934517
gdb_81941,CC1C2OC2C(C)=C1C,2.11618,1.79717,1.09534,1.8888,84.83,-0.2234,0.0141,0.2375,1176.8864,0.181262,-387.096828,-387.087535,-387.086591,-387.130388,35.233,-2042.4144106731,-2055.247597232,-2067.10249726,-1900.847752764
gdb_8707,CC(CO)(CO)CO,2.61639,1.56038,1.27677,2.9085,66.41,-0.2514,0.0468,0.2982,1046.3033,0.174942,-423.260381,-423.250308,-423.249364,-423.294844,36.483,-1775.5417355721,-1786.99502984,-1798.257561372,-1643.156789351
gdb_86314,OC1CC(O)C11COC1,2.49813,1.39204,1.30028,3.5522,70.83,-0.2434,0.0531,0.2965,1081.3962,0.158748,-460.114777,-460.106179,-460.105234,-460.148164,32.685,-1780.6684841021,-1792.15942891,-1802.827709419,-1651.852181564
gdb_65777,CC1(CCCC1)NC=O,2.5473,1.29133,1.15481,3.5517,81.9,-0.2462,0.0305,0.2767,1203.1309,0.19518,-404.398929,-404.389528,-404.388584,-404.433215,35.465,-2083.0387158241,-2096.6920566461,-2109.139952679,-1934.9340416441
gdb_120088,CCCC1C2C3NC3C12,3.85261,0.9071,0.83101,1.7524,86.06,-0.2033,0.0732,0.2765,1496.4421,0.194191,-367.119117,-367.110271,-367.109327,-367.153534,34.212,-2044.1300202791,-2058.1322561051,-2070.580152138,-1896.3635734501
gdb_16597,CC1C2C1C(O)C2O,3.53907,1.66524,1.43032,1.4262,67.52,-0.2437,0.0611,0.3048,937.0883,0.153616,-384.902121,-384.89419,-384.893246,-384.933952,30.621,-1687.7488339091,-1698.769774476,-1708.846313998,-1567.339269444
gdb_76825,CC1C(O)C2CCC=C12,2.70199,1.48031,1.1832,1.0866,84.96,-0.2299,0.0184,0.2483,1138.0008,0.183511,-387.076778,-387.068298,-387.067354,-387.109569,33.433,-2029.832855223,-2043.1762065991,-2055.031106627,-1887.783642893
gdb_120290,OCCC1C2C=CCN12,3.31245,0.97563,0.94313,1.8704,79.73,-0.2132,0.0117,0.2249,1342.2568,0.171664,-403.116448,-403.10783,-403.106886,-403.150479,32.464,-1906.1219659091,-1918.4895407901,-1929.751444813,-1771.2282387061
gdb_123728,c1c([nH]nn1)C2CCC2,4.96964,0.97056,0.90191,4.9668,78.02,-0.2462,0.0027,0.2489,1306.9076,0.150629,-398.120326,-398.112656,-398.111712,-398.154519,28.561,-1748.022955886,-1759.2076763021,-1769.283588315,-1626.2416567471
gdb_124957,Cc1c(c(on1)C)C=O,2.28989,1.6526,0.97137,2.6995,74.69,-0.2596,-0.0534,0.2062,1167.0176,0.122539,-437.914958,-437.906072,-437.905128,-437.948947,31.127,-1643.6945645641,-1652.339128548,-1661.229048551,-1535.260381855
gdb_10682,CC(C)C1(CC1)C#N,2.34171,1.86963,1.50327,4.0484,75.48,-0.2834,0.0362,0.3196,980.409,0.16446,-327.942798,-327.933931,-327.932986,-327.975846,32.871,-1837.67893177,-1849.001704166,-1859.670612184,-1711.551505297
gdb_28892,Cc1ccnc(c1O)O,2.40115,1.82234,1.04268,0.2207,75.34,-0.2139,-0.0093,0.2046,1092.0225,0.125335,-437.967129,-437.95904,-437.958096,-437.999609,30.875,-1676.4323366031,-1685.57702526,-1694.466945263,-1567.051242813
gdb_68871,CC12CC1(O)C1CC2O1,2.40406,1.86665,1.58336,2.3772,73.79,-0.2292,0.0591,0.2883,951.9225,0.159262,-422.97505,-422.967241,-422.966297,-423.006712,31.715,-1829.6643868221,-1841.65106374,-1852.319971758,-1700.021654931
gdb_59391,CC(C)C1CC1(O)C#C,2.87099,0.9898,0.94076,1.073,86.59,-0.2385,0.0353,0.2738,1397.5815,0.178747,-387.047099,-387.036614,-387.03567,-387.082187,39.421,-2011.2090156121,-2023.2942114431,-2035.149111471,-1870.601191455
gdb_109382,OCC1=CCCCC1O,2.25989,1.35087,0.89133,1.5469,81.13,-0.2284,0.0278,0.2561,1324.7924,0.182873,-424.234893,-424.225441,-424.224497,-424.269073,35.493,-1992.3755879951,-2005.1083731141,-2016.963273142,-1850.941961994
gdb_63004,CC1(C)C2NC2C2OC12,2.42959,1.75244,1.53182,3.0818,77.14,-0.238,0.0698,0.3078,995.2791,0.171183,-403.109742,-403.1017,-403.100756,-403.141616,32.528,-1901.913890555,-1914.6429106201,-1925.904814643,-1765.666626439
gdb_38997,C1C=C2C=CC3OC1C23,3.06786,2.17538,1.54897,1.2487,79.02,-0.2137,-0.0199,0.1938,862.7298,0.138975,-384.664329,-384.658254,-384.65731,-384.694359,25.943,-1771.7026355101,-1783.0009350551,-1792.483851063,-1654.6627943751
gdb_17949,OC12C3CC1COC23,3.25492,2.29631,2.09968,1.0367,62.99,-0.2213,0.0703,0.2916,737.2545,0.131864,-383.69861,-383.692257,-383.691313,-383.72868,25.67,-1560.386469724,-1570.6205140051,-1579.511061517,-1452.242823682
gdb_33674,N#CC12C3CCC1CN23,3.14144,1.44005,1.38497,4.9427,76.87,-0.2519,0.0034,0.2553,1000.4955,0.139099,-380.85208,-380.845168,-380.844224,-380.883336,27.566,-1728.64296793,-1739.4154149331,-1748.898330941,-1612.012262663
gdb_36814,C#CCCCOCC#C,8.10936,0.4627,0.44253,1.457,85.56,-0.2583,0.0302,0.2885,2359.4206,0.154875,-385.807,-385.79629,-385.795345,-385.844072,37.221,-1860.8873521351,-1871.0542529531,-1881.722533462,-1734.895467606
gdb_45900,C1C=CNC(=O)NC=C1,2.61807,1.60194,1.09708,2.5093,77.28,-0.2112,-0.0017,0.2095,1088.4171,0.139231,-418.043183,-418.035332,-418.034388,-418.075865,30.005,-1711.885967594,-1722.0685561371,-1731.551472145,-1595.8940664891
gdb_106038,CC1C2CN3C2C13CO,2.48365,1.61727,1.28047,2.2068,77.81,-0.2408,0.0799,0.3207,1071.6979,0.171376,-403.079204,-403.070769,-403.069825,-403.112478,32.442,-1882.751020713,-1895.233429741,-1906.495333764,-1747.382269197
gdb_37063,C1CC23CC=CC2(C1)O3,3.28647,1.70352,1.39396,1.8478,78.54,-0.237,0.0061,0.2431,978.6568,0.161676,-385.898253,-385.89132,-385.890375,-385.929088,29.082,-1918.1494309121,-1930.6864332231,-1941.354713732,-1788.2437727501
gdb_78872,OC1C2C3C1C1(CC1)N23,3.74713,1.40363,1.25834,1.12,75.39,-0.2358,0.0669,0.3027,1035.9918,0.147847,-401.851331,-401.84396,-401.843016,-401.88275,29.959,-1740.1012822701,-1751.4742553861,-1761.550167399,-1616.9394633311
gdb_3623,C1C2C3C4C3C2C14,5.27861,3.63731,3.41629,0.0882,62.63,-0.2375,0.1026,0.34,511.9247,0.127818,-271.304881,-271.300339,-271.299395,-271.332712,19.807,-1490.517735137,-1501.000272982,-1509.298451998,-1390.608262193
gdb_84180,OC1C=C(C=O)C2OC12,3.6782,1.20597,1.00617,2.349,68.64,-0.2602,-0.0773,0.1829,1133.9068,0.112243,-457.750967,-457.743347,-457.742402,-457.783421,28.445,-1553.0596746401,-1561.6101122741,-1569.9064087631,-1450.399829749
gdb_121644,CCCNC(=O)C1CC1,5.0792,0.65222,0.64293,3.3075,85.81,-0.2414,0.0353,0.2767,1875.2783,0.193851,-404.381369,-404.371042,-404.370098,-404.418416,36.907,-2072.019657784,-2085.091925272,-2097.539821305,-1925.647535953
gdb_60395,CC(C)OCC1CC1C,3.59334,0.69634,0.64125,0.9468,91.07,-0.2438,0.0854,0.3292,1901.3232,0.226484,-389.481001,-389.469855,-389.468911,-389.518227,40.545,-2282.801185902,-2298.02580926,-2312.252693308,-2116.793052443
gdb_69552,CC12NC1C1(C)COC21,2.67559,1.5528,1.36209,3.0684,78.88,-0.2225,0.0674,0.2899,1065.6513,0.170404,-403.078123,-403.0698,-403.068856,-403.110386,32.912,-1882.072683484,-1894.62537352,-1905.887277543,-1746.069520369
gdb_125735,Cc1nc(c(=O)on1)O,3.27246,1.47383,1.02261,1.8697,64.25,-0.2762,-0.0887,0.1875,1075.6186,0.088861,-489.903197,-489.895716,-489.894772,-489.935281,27.59,-1351.377027022,-1358.236327901,-1365.347259889,-1261.239751735
gdb_93570,CC(=O)C1=CN(CC1)C,3.59315,1.0167,0.81161,4.6008,89.69,-0.1916,-0.0203,0.1713,1435.448,0.170333,-403.185119,-403.175498,-403.174554,-403.219949,34.357,-1949.213636448,-1960.9518198021,-1972.213723825,-1814.821288936
gdb_124550,Cc1cc(no1)C(C)C,3.62199,0.95264,0.90786,2.9192,82.57,-0.2467,0.0001,0.2468,1419.0887,0.169666,-403.169133,-403.159504,-403.15856,-403.204199,34.772,-1939.182277574,-1950.9154408561,-1962.177344879,-1804.9380221861
gdb_131784,c1c(ncnn1)CCO,4.88689,0.87247,0.78801,2.8626,73.47,-0.2388,-0.0736,0.1652,1399.5481,0.125492,-434.069534,-434.061386,-434.060442,-434.103486,28.947,-1579.817285909,-1588.9243240261,-1597.8142440291,-1470.9996952011
gdb_99572,OCC(C#C)C(O)C#N,2.28977,1.17232,0.89787,3.3216,71.14,-0.2768,-0.0028,0.274,1282.8219,0.121302,-437.84395,-437.833954,-437.83301,-437.879209,35.302,-1599.1364054921,-1607.0844344861,-1615.974354489,-1491.499159213
gdb_39140,C1CC2(CCC3OC23)O1,3.40869,1.39801,1.26446,0.8848,74.11,-0.2407,0.0723,0.313,1059.1674,0.160476,-423.004215,-422.996646,-422.995701,-423.036613,29.505,-1847.9656868071,-1860.1029658851,-1870.771246394,-1718.7848015401
gdb_54176,CC(=O)C1(C)OC1C=O,2.17005,1.27034,1.09273,2.6043,70.66,-0.2604,-0.0521,0.2083,1201.1425,0.130706,-458.970426,-458.960483,-458.959538,-459.005941,34.462,-1690.4295523571,-1699.2993920721,-1708.7816805711,-1576.3195507431
gdb_108685,C1CC(=C(C1)C#N)CO,2.18178,1.54044,0.92781,5.5054,82.15,-0.2449,-0.0291,0.2158,1237.7893,0.14785,-401.979494,-401.970348,-401.969404,-402.01416,32.526,-1820.5247182371,-1830.7838628781,-1840.859774891,-1699.400421021
gdb_37483,C1COC2C3OC3C2C1,2.84105,1.72966,1.41441,1.6864,73.38,-0.2332,0.0833,0.3166,975.1331,0.161825,-422.988405,-422.981354,-422.98041,-423.019814,28.563,-1838.0447695171,-1850.507098257,-1861.176006275,-1708.2432778491
gdb_33115,[NH3+]CCC1=COC([O-])=C1,3.47861,0.96582,0.80617,5.5912,74.75,-0.2267,-0.002,0.2247,1407.1825,0.14813,-439.124222,-439.115491,-439.114547,-439.158354,32.112,-1774.666988026,-1785.1859213931,-1795.2618334061,-1652.9515773321
gdb_35356,C#CC1OC2=NCCC12,3.16673,1.40396,1.20201,3.6481,75.13,-0.2523,0.0013,0.2535,1053.0219,0.124804,-400.68624,-400.678777,-400.677833,-400.718284,28.906,-1636.8478138651,-1646.385950665,-1655.275870668,-1527.449149823
gdb_87831,CC1NC11CN2CC12C,2.86446,1.33737,1.14279,2.3332,83.0,-0.2184,0.0703,0.2887,1184.8707,0.182003,-383.206574,-383.197593,-383.196649,-383.239829,34.678,-1950.405903548,-1963.434245406,-1975.289145434,-1808.287665228
gdb_59433,CC(O)C1OC11COC1,3.42391,0.99545,0.88891,2.5197,71.92,-0.2525,0.0597,0.3122,1358.1167,0.156654,-460.112754,-460.103323,-460.102379,-460.147768,34.043,-1779.3990333951,-1790.367263206,-1801.036171224,-1651.603688
gdb_5440,c1c[nH]c(c1C#N)N,3.65392,1.93197,1.26723,6.0434,67.78,-0.205,0.0085,0.2135,880.7442,0.098282,-357.699323,-357.692259,-357.691315,-357.730461,26.371,-1388.373075135,-1395.494674776,-1402.606234273,-1300.54377795
gdb_58478,CC(C)C1(C)CC1C#C,2.12325,1.29759,1.05568,0.8069,92.48,-0.2375,0.0507,0.2882,1305.9362,0.202676,-351.124029,-351.113401,-351.112456,-351.158905,40.559,-2195.8165158311,-2209.5897108721,-2222.629975401,-2041.9607216661
gdb_124018,C1NC=[NH+]C2=C1N=N[N-]2,3.79688,1.6772,1.17182,11.9847,73.28,-0.1987,-0.0569,0.1418,953.3072,0.105848,-429.023818,-429.017352,-429.016408,-429.05482,24.926,-1390.59759454,-1398.9823697981,-1406.686297791,-1292.939623888
gdb_10568,CC1CC1(C#C)C#C,2.58672,1.88538,1.31209,1.1487,78.35,-0.2349,0.0298,0.2647,978.8897,0.127118,-309.389892,-309.381211,-309.380267,-309.422473,32.653,-1640.014851788,-1648.7893101351,-1657.679857647,-1533.9589281891
gdb_16819,CC1NC(=O)N2CC12,3.66746,2.01098,1.50022,4.9721,64.62,-0.2532,0.0341,0.2874,850.1972,0.132236,-379.943246,-379.936175,-379.935231,-379.974482,26.927,-1553.022651609,-1562.805516919,-1571.696064431,-1445.250490895
gdb_46140,N=C1OCC(CO1)C#N,4.89793,1.02994,0.88088,1.4165,68.4,-0.2694,0.0059,0.2753,1228.5244,0.11411,-453.964651,-453.956778,-453.955834,-453.997724,28.369,-1526.2731979571,-1534.6642483051,-1542.961172303,-1423.6415909711
gdb_78008,OC1C2C(O)CC12C#C,3.3055,1.24126,1.06217,2.7865,76.66,-0.2273,0.0284,0.2557,1142.082,0.134555,-421.757621,-421.749135,-421.748191,-421.790222,33.318,-1693.568352375,-1703.353100212,-1712.83601622,-1577.885813207
gdb_77828,CN1C2C(=O)CCC12C,2.37477,1.46198,1.32492,3.09,80.15,-0.2263,-0.0197,0.2066,1104.4605,0.170268,-403.156171,-403.147283,-403.146338,-403.189469,33.825,-1931.048505916,-1943.246653367,-1954.507929881,-1795.694814616
gdb_44337,O=C1OC2C3C=CN1C23,3.31011,2.05046,1.61827,4.3677,63.84,-0.2313,-0.0157,0.2155,809.3479,0.103388,-436.68644,-436.6806,-436.679655,-436.716548,23.963,-1500.6400828161,-1509.418933726,-1517.12223421,-1403.14149945
gdb_9111,CN=CNC(=O)C=O,5.03576,0.98382,0.82723,0.8562,68.13,-0.2611,-0.0942,0.1668,1314.2675,0.105622,-415.896311,-415.887934,-415.88699,-415.929732,28.403,-1387.237283845,-1394.422889404,-1402.127444906,-1293.951168396
gdb_110121,COC1C(CO)C1C#C,2.17749,1.32214,1.02655,2.5637,78.45,-0.2377,0.0379,0.2756,1244.9999,0.156603,-422.957514,-422.947527,-422.946583,-422.992539,36.185,-1818.6603889981,-1829.280351314,-1839.949259332,-1691.127969874
gdb_117994,CC(CCO)C(O)C#C,3.49123,0.72555,0.68714,2.6244,81.07,-0.2629,0.0309,0.2938,1693.9584,0.17869,-424.181833,-424.170564,-424.16962,-424.218564,40.236,-1959.0799604551,-1970.6725617211,-1982.5274617491,-1819.247109913
gdb_61754,CC(OC=O)C(=O)C=O,2.18298,1.33478,0.90676,3.2734,64.56,-0.267,-0.1138,0.1532,1237.3024,0.107976,-494.933146,-494.923482,-494.922538,-494.96888,32.243,-1530.7027839881,-1537.969965717,-1546.266889715,-1429.8451449451
gdb_1620,CC(O)C(C)C#C,3.03357,2.26902,1.76361,1.2181,65.63,-0.2598,0.0452,0.305,813.0934,0.14558,-309.692389,-309.683807,-309.682863,-309.724651,31.506,-1596.664020032,-1606.387899496,-1615.872070522,-1485.908054023
gdb_126421,CCc1cc([nH]n1)CO,5.10225,0.81741,0.74796,1.8352,79.33,-0.2344,0.0186,0.2531,1551.5076,0.160453,-419.233644,-419.224372,-419.223428,-419.268886,33.407,-1831.059339329,-1842.1273430711,-1852.796251089,-1703.3028994921
gdb_1295,CCCCC(C)O,6.54138,1.00069,0.91782,1.4237,71.61,-0.261,0.0739,0.3349,1326.5598,0.192944,-312.133063,-312.123614,-312.12267,-312.167188,33.692,-1872.50568127,-1885.239721407,-1897.095876453,-1736.1768409841
gdb_42631,O=C1C2C3CC1(C#N)C23,2.73876,1.7434,1.29454,5.8608,70.8,-0.2626,-0.0216,0.241,950.7122,0.101636,-399.52915,-399.522243,-399.521299,-399.560563,26.614,-1538.6150449691,-1546.724971285,-1554.428899278,-1442.1913845201
gdb_16333,CC1CN2CC12CO,3.62147,1.60554,1.37744,2.5381,70.73,-0.2372,0.0736,0.3108,975.8272,0.165998,-365.016525,-365.008537,-365.007593,-365.048611,30.534,-1747.26743505,-1759.141160348,-1769.810695875,-1620.280321247
gdb_72435,CC12CCC(C1)C1OC21,2.29768,2.11005,1.48993,1.8697,79.85,-0.2521,0.0862,0.3383,978.4569,0.185316,-387.095722,-387.088468,-387.087524,-387.126749,30.811,-2041.7203857191,-2055.8330631291,-2067.687963157,-1898.5642475131
gdb_4974,Cc1c(nccn1)N,3.26876,2.39955,1.39722,2.0492,72.0,-0.2189,-0.0295,0.1894,852.2672,0.121162,-358.907908,-358.900913,-358.899969,-358.938745,26.93,-1518.919419986,-1527.861423236,-1536.158974743,-1417.53028082
gdb_39544,C1C=CC2C3C4C1C2N34,3.27002,2.01077,1.58443,1.863,77.81,-0.2381,0.0146,0.2528,874.0965,0.151986,-364.767786,-364.761797,-364.760853,-364.797794,25.836,-1824.3518956281,-1836.5927136911,-1846.668625704,-1700.5606851621
gdb_65742,CC1(CC=O)CCC1=O,2.7721,1.14188,1.00083,3.977,76.2,-0.2449,-0.0321,0.2128,1252.6117,0.156034,-423.047953,-423.03829,-423.037346,-423.083346,34.453,-1875.4116754491,-1886.2349506811,-1896.9038586991,-1748.110179637
gdb_13678,CC1CC1COC=O,5.12547,0.94614,0.91125,4.4017,69.65,-0.2734,0.0112,0.2845,1301.7209,0.152424,-384.950015,-384.941232,-384.940288,-384.984503,30.764,-1717.8027499551,-1728.2890528541,-1738.365592376,-1599.0604769031
gdb_106499,COC12CC(C1)CC2O,2.41427,1.65534,1.27699,2.2921,78.12,-0.2405,0.0751,0.3156,1083.5261,0.183141,-424.203582,-424.194992,-424.194047,-424.236665,33.633,-1972.7276536961,-1986.001351573,-1997.855624092,-1830.6056503221
gdb_16279,CC1CC2NC12C#C,3.29842,1.78493,1.43776,1.2652,76.4,-0.2221,0.0312,0.2533,928.0812,0.141524,-326.653886,-326.646113,-326.645169,-326.685567,30.061,-1656.726671476,-1666.9588332301,-1676.442376747,-1543.112401972
gdb_96617,CN=C(C(=O)C(=O)N)N,2.76873,1.21784,0.85064,5.7682,70.39,-0.2448,-0.083,0.1618,1296.3528,0.122502,-471.251739,-471.241888,-471.240944,-471.287476,34.701,-1557.476710491,-1565.514473272,-1574.404393275,-1449.523199676
gdb_54918,CC(=O)C1CC(C1)C#N,4.78417,0.84671,0.80776,4.8439,77.45,-0.2599,-0.0297,0.2302,1430.1269,0.146713,-401.977774,-401.968593,-401.967649,-402.012818,32.655,-1819.4454027571,-1829.682584583,-1839.758496596,-1698.558303943
gdb_82425,OC1C2CC2CCC1=O,2.27312,1.82501,1.21666,3.1484,74.2,-0.2558,-0.0261,0.2297,1054.7422,0.160797,-423.045457,-423.037484,-423.03654,-423.078133,31.209,-1873.8454129851,-1885.7291784271,-1896.398086445,-1744.8389752201
gdb_33327,C#CC#CC1NC1C#C,3.07002,0.87138,0.70847,1.8734,91.82,-0.2388,-0.0238,0.215,1519.5168,0.098281,-362.286999,-362.278135,-362.277191,-362.321112,32.543,-1523.338965873,-1530.2214845851,-1537.925412578,-1428.8656033961
gdb_91030,CC12C3CC3N1CC2O,2.15394,1.89711,1.57304,1.3596,78.09,-0.2137,0.0605,0.2742,989.4621,0.170962,-403.074333,-403.066236,-403.065292,-403.106206,32.843,-1879.6944243741,-1892.3889314441,-1903.650835467,-1743.4465327491
gdb_104032,CCC1(O)CC2CC2C1,2.75016,1.25029,1.13856,1.2506,84.17,-0.2534,0.0731,0.3265,1229.4915,0.206365,-388.294235,-388.285154,-388.284209,-388.327554,36.261,-2165.9464599221,-2180.689783877,-2193.730048406,-2010.857610572
gdb_119377,CCCC12CC(O1)C2O,3.185,0.99884,0.88489,1.7042,79.28,-0.2478,0.0821,0.3298,1414.8109,0.181445,-424.169261,-424.160196,-424.159252,-424.203501,34.594,-1951.1909173071,-1964.1665484091,-1976.021448437,-1809.7949418461
gdb_52137,C1C=C(CO1)COC=O,4.4802,0.80192,0.71709,2.518,72.17,-0.2424,-0.0018,0.2406,1519.5748,0.134915,-458.979317,-458.970488,-458.969543,-459.014945,30.1,-1696.0087348761,-1705.5776196171,-1715.059908116,-1581.9696417791
gdb_37638,C1OC2OC3C4C(C24)C13,2.91898,2.24121,2.04154,2.347,68.25,-0.2386,0.0842,0.3229,780.7937,0.140278,-421.803106,-421.797568,-421.796624,-421.832677,24.373,-1722.1105992401,-1733.745243609,-1743.228159617,-1604.526707802
gdb_84318,OC1C=CC(=O)C2CC12,3.20662,1.42104,1.09411,3.4079,74.96,-0.2394,-0.0512,0.1883,1082.779,0.136937,-421.842048,-421.834293,-421.833348,-421.874302,30.125,-1746.547054718,-1756.790511634,-1766.272800133,-1630.646769927
gdb_34227,C#CC12CC3CN1CC23,3.33422,1.60926,1.39559,1.841,82.59,-0.2273,0.0333,0.2606,973.4225,0.149531,-364.719188,-364.7123,-364.711355,-364.750126,28.988,-1793.856213246,-1805.5329007181,-1815.608185222,-1670.6485861501
gdb_104702,CCC1(CC(=O)C1)CO,2.416,1.16196,0.93894,3.1027,79.08,-0.2384,-0.016,0.2224,1327.802,0.179989,-424.234914,-424.22498,-424.224036,-424.270083,36.879,-1992.3887656841,-2004.8190914651,-2016.6739914931,-1851.575746084
gdb_49051,O=CC12COC1CC2=O,2.092,1.75776,1.3053,1.107,66.86,-0.2565,-0.0547,0.2019,1002.047,0.110588,-457.744545,-457.736527,-457.735583,-457.778011,28.542,-1549.0298118421,-1557.330500894,-1565.627424892,-1447.005006059
gdb_30329,OC1CNC2=C1NC=C2,2.98563,1.61275,1.09184,1.3361,76.48,-0.1724,0.036,0.2084,1069.495,0.139279,-418.022609,-418.014988,-418.014044,-418.054717,29.817,-1698.975597428,-1709.302513041,-1718.785429049,-1582.623506157
gdb_15584,CC1OCCC1C#N,2.78856,2.04194,1.41602,4.129,68.07,-0.2691,0.0265,0.2956,914.383,0.143277,-363.88931,-363.88144,-363.880496,-363.922518,28.34,-1667.7814975291,-1677.952163401,-1687.435706918,-1554.869410596
gdb_77874,CC1C2C(C)C(=O)C12O,2.01542,1.63178,1.25119,3.0186,76.31,-0.2281,-0.014,0.2142,1115.8238,0.156881,-423.013868,-423.00436,-423.003416,-423.047762,35.141,-1854.0230311841,-1864.9435703111,-1875.6124783291,-1725.7808993811
gdb_91958,OC1CC2CC2C11CC1,2.37956,1.68639,1.38038,1.4576,81.73,-0.2494,0.0749,0.3243,1052.4765,0.184121,-387.075919,-387.067927,-387.066983,-387.107847,32.912,-2029.293824992,-2042.9434007601,-2054.798300788,-1886.7030723951
gdb_94220,CC1COC1(C)CC#N,3.24258,1.04803,0.97353,5.4323,79.08,-0.2594,0.0287,0.2881,1301.5362,0.169237,-403.15691,-403.147182,-403.146238,-403.191909,35.377,-1931.512235067,-1943.183274958,-1954.445178981,-1797.225936576
gdb_55887,NC(=O)CC1OC1C#C,3.45125,0.91557,0.86081,3.1278,72.11,-0.2432,0.0024,0.2456,1354.3385,0.12224,-437.862403,-437.853236,-437.852292,-437.897326,33.298,-1610.715829069,-1619.184063024,-1628.073983027,-1502.867739766
gdb_10289,COC(C#N)C(N)=N,2.65332,1.67988,1.28453,4.3931,63.69,-0.2547,-0.0043,0.2504,989.5961,0.118031,-395.981176,-395.972357,-395.971413,-396.014916,30.796,-1428.219896635,-1436.01669596,-1444.314247467,-1328.396392424
gdb_61409,CC(=O)CC(O)C(C)=O,2.66001,1.03477,0.84808,3.1188,72.45,-0.2529,-0.0306,0.2223,1399.6681,0.154559,-460.206958,-460.196354,-460.19541,-460.243905,36.893,-1838.5128912311,-1848.7450529851,-1859.413961003,-1711.930520733
gdb_103606,CC1OC(C)(CO)C1=O,2.22394,1.36365,1.12655,1.624,72.38,-0.2502,-0.0345,0.2157,1188.8397,0.156118,-460.167307,-460.157445,-460.1565,-460.202104,35.637,-1813.6315318721,-1824.3293053041,-1834.997585813,-1685.700017024
gdb_133319,c1c(c(c(nn1)F)N)O,2.41441,1.84997,1.04817,5.4218,64.69,-0.2309,-0.0268,0.2041,1016.9503,0.089563,-494.051268,-494.043811,-494.042867,-494.082917,28.679,-1335.462143764,-1342.336504859,-1349.447436847,-1245.0870425661
gdb_21005,Cn1cc(c(n1)N)N,3.79687,1.75932,1.21754,1.8522,69.84,-0.1776,0.0398,0.2174,971.8545,0.132363,-376.11412,-376.105703,-376.104759,-376.147079,30.193,-1499.372514636,-1508.310125323,-1517.200672835,-1392.321361763
gdb_91478,OC1CC2CC1(N2)C#N,2.64348,1.67226,1.26094,5.0116,72.67,-0.2613,0.0075,0.2687,1006.3349,0.138622,-417.991602,-417.984256,-417.983311,-418.023262,29.305,-1679.5184258651,-1690.0179064531,-1699.500194952,-1562.885210562
gdb_94191,CC1(OCC1O)C1CN1,2.76775,1.27346,1.18906,2.0915,74.43,-0.2403,0.0582,0.2985,1153.5486,0.169891,-440.236109,-440.226725,-440.225781,-440.270278,34.738,-1844.5344675951,-1856.420743073,-1867.682647096,-1709.471312962
gdb_24519,c1c2c(ncn1)nco2,4.18516,1.77721,1.24748,2.9829,66.57,-0.2642,-0.0654,0.1988,883.4175,0.08242,-431.737257,-431.731792,-431.730847,-431.767134,21.348,-1371.995717744,-1379.232151532,-1385.749460006,-1287.362951405
gdb_66904,CC12C3N=CN1C=NC23,2.59906,2.17832,1.85477,1.7543,70.76,-0.2306,-0.0276,0.203,831.3444,0.126399,-396.905215,-396.898587,-396.897643,-396.935835,26.748,-1613.381487301,-1623.4429666071,-1632.33288661,-1502.729060277
gdb_111962,CN1C=CC(CO)C1=O,3.26916,1.17312,0.91303,2.5396,75.16,-0.2093,-0.0004,0.2089,1270.6606,0.147206,-439.123006,-439.113767,-439.112823,-439.157379,33.019,-1773.903937082,-1784.1040958771,-1794.18000789,-1652.339756057
gdb_18164,CCC1OC2C(O)C12,3.69075,1.59861,1.42557,1.602,67.11,-0.2333,0.0662,0.2995,954.8407,0.153292,-384.89292,-384.885108,-384.884164,-384.924965,29.797,-1681.9751236001,-1693.070737738,-1703.14727726,-1561.699846061
gdb_106155,COC12C3OC1CC23O,2.46878,1.6354,1.26981,0.4362,68.25,-0.2161,0.066,0.2821,1040.6042,0.134201,-458.864136,-458.855927,-458.854983,-458.896879,31.109,-1623.7316207471,-1633.689561068,-1643.172477076,-1507.8821641851
gdb_109964,COC1C(C)OC1=NC,2.01021,1.44663,0.93164,1.3393,79.29,-0.2418,0.0214,0.2632,1325.506,0.16861,-440.272352,-440.26212,-440.261175,-440.308095,35.528,-1867.2772762821,-1878.6314241281,-1889.892700642,-1733.2018208151
gdb_56478,OC(C#C)C(=N)NC=O,3.63165,0.97001,0.79618,3.832,69.97,-0.2536,-0.0278,0.2259,1357.6858,0.11084,-453.928024,-453.918749,-453.917805,-453.963056,32.969,-1503.289425814,-1510.8007085441,-1519.097632542,-1401.887108959
gdb_106314,CC1CC2(CO)C1N2C,2.30783,1.32999,1.05448,2.7863,82.96,-0.2427,0.0834,0.3261,1268.1424,0.193498,-404.303993,-404.294517,-404.293572,-404.337905,36.177,-2023.4655214001,-2037.0717990471,-2049.519067571,-1875.126158854
gdb_108984,OCC1=NC2CC(C2)O1,3.87526,1.25373,1.11575,3.7283,72.12,-0.2565,0.0117,0.2682,1120.5595,0.149633,-439.080558,-439.073082,-439.072138,-439.112592,29.397,-1747.26743505,-1758.573892212,-1768.649804225,-1624.235510474
gdb_87833,CC1OC11CC2CC12O,2.94274,1.33171,1.14367,2.6698,75.98,-0.2454,0.0703,0.3157,1148.9724,0.157133,-422.973658,-422.964867,-422.963923,-423.006779,33.721,-1828.7908942941,-1840.1613573741,-1850.830265392,-1700.063698034
gdb_124434,CC(C#N)N1N=CC=N1,3.27843,1.20469,1.1091,3.6526,71.49,-0.2795,-0.0231,0.2564,1125.5246,0.11432,-413.002305,-412.994339,-412.993395,-413.035923,28.168,-1525.702164767,-1534.034856778,-1542.331780776,-1423.3083836921
gdb_79947,CC1C2C(N=CN12)C#C,3.65489,1.23046,1.1494,2.2759,78.58,-0.244,-0.0073,0.2366,1118.4584,0.135873,-380.813725,-380.80566,-380.804715,-380.846225,30.891,-1704.574860235,-1714.623789361,-1724.10607786,-1588.724776164
gdb_24064,C#CCOc1ncco1,7.56408,0.82062,0.74372,0.1936,70.24,-0.2279,0.0165,0.2443,1428.8568,0.100364,-436.667923,-436.659961,-436.659017,-436.701512,28.455,-1489.020498663,-1496.467775475,-1504.171703468,-1393.706274126
gdb_105894,CC1C2C3OC2C13CO,2.26865,1.73491,1.19554,1.1362,74.61,-0.232,0.0601,0.2922,1079.3194,0.157955,-422.925992,-422.917551,-422.916606,-422.958998,32.266,-1798.8800503001,-1810.47014153,-1821.138422039,-1670.080690505
gdb_75839,CN1C(=O)NC2CC12C,2.53047,1.72603,1.21982,3.8464,75.67,-0.222,0.0571,0.2791,1063.1793,0.159989,-419.246657,-419.237969,-419.237025,-419.279582,33.101,-1839.225113946,-1850.659582944,-1861.328490962,-1710.014735756
gdb_111769,COC1C2NCC12OC,2.58296,1.31872,1.04719,0.6938,76.06,-0.2124,0.0723,0.2847,1230.3448,0.16944,-440.200159,-440.190635,-440.189691,-440.234792,34.347,-1821.975519045,-1833.773943263,-1845.035847286,-1687.203528588
gdb_124955,Cc1c(cno1)N2CC2,3.01164,1.3435,1.00805,3.0498,76.29,-0.2375,-0.0062,0.2312,1176.2274,0.135929,-417.970924,-417.962735,-417.96179,-418.004575,29.905,-1666.5427947631,-1676.513285264,-1685.9955737631,-1551.158949879
gdb_122883,CCOCCC(C)(C)O,3.92071,0.59378,0.58341,0.4181,87.11,-0.246,0.0643,0.3103,2085.6957,0.224776,-426.63121,-426.619254,-426.618309,-426.669034,42.939,-2240.3828325201,-2255.0985460791,-2269.324802618,-2074.4939257711
gdb_125245,Cc1cc(no1)CC#N,4.1368,0.95317,0.81523,3.5639,72.36,-0.2668,-0.0229,0.2439,1358.8979,0.112406,-416.829111,-416.820732,-416.819788,-416.863353,29.358,-1577.8964808601,-1585.9706391631,-1594.2675631611,-1476.2544555671
gdb_127298,CN1C=CC(=N)C(N)=N1,3.18608,1.43671,0.99681,3.2185,85.95,-0.1816,-0.0096,0.172,1158.6456,0.138233,-414.20932,-414.200944,-414.2,-414.24229,31.849,-1655.263320488,-1665.115839297,-1674.598755305,-1539.0919518091
gdb_117814,CCC(O)(COC)C=O,1.91989,1.22528,0.94386,2.3656,76.14,-0.2406,-0.0234,0.2172,1382.4382,0.178416,-461.362717,-461.351666,-461.350722,-461.399426,38.682,-1935.9104456481,-1947.6392163671,-1959.4941163951,-1795.807766236
gdb_109350,OCC1=NCCC2CN12,3.12317,1.32108,1.0326,4.1682,76.93,-0.2417,-0.0005,0.2412,1178.0815,0.161157,-419.190527,-419.182496,-419.181552,-419.22308,31.107,-1804.003033776,-1815.849776187,-1826.518684205,-1674.559222238
gdb_74296,CC1=NC(C)(CO1)C#C,2.92127,1.18654,1.13071,1.2574,79.48,-0.2501,0.019,0.2691,1197.1884,0.145527,-401.942641,-401.933283,-401.932339,-401.977228,34.314,-1797.39912906,-1807.5252417931,-1817.601153806,-1676.2252586331
gdb_70488,OC12CC1CC2NC=O,2.68225,1.53106,1.18641,4.1487,72.39,-0.2369,0.0159,0.2528,1068.2494,0.147971,-439.080246,-439.071999,-439.071055,-439.113135,31.734,-1747.0716522421,-1757.894299965,-1767.970211978,-1624.576247861
gdb_16941,O=C1OC2CNC1C2,3.73167,2.20136,2.00806,5.1851,59.59,-0.2388,0.0114,0.2502,726.3209,0.122586,-399.830327,-399.824518,-399.823574,-399.860116,23.359,-1494.4359013331,-1504.122130257,-1512.419681764,-1392.493299229
gdb_32764,Cc1c(ocn1)COC,3.17792,1.09198,0.85476,2.4371,75.81,-0.2314,0.0049,0.2363,1358.1377,0.146917,-439.109711,-439.100461,-439.099517,-439.145383,31.965,-1765.5612049271,-1775.7544611231,-1785.830373136,-1644.812158093
gdb_85363,CC1NC(=O)C=CC1O,2.99722,1.33369,1.06812,3.7342,74.14,-0.2416,-0.0369,0.2047,1137.6362,0.148398,-439.12787,-439.119297,-439.118352,-439.160789,32.809,-1776.956140858,-1787.574220647,-1797.649505151,-1654.479561747
gdb_22290,C1C(=NO)C=CNC1=O,3.67603,1.13637,0.88749,2.8416,75.83,-0.2158,-0.0461,0.1697,1220.8824,0.113743,-453.958721,-453.950886,-453.949942,-453.991347,29.642,-1522.5520695871,-1530.9669652771,-1539.263889275,-1419.6399660781
gdb_83525,OC1C2CCC1C1OC21,2.76797,1.73913,1.59292,1.4033,72.32,-0.2511,0.0716,0.3227,930.5319,0.16235,-423.016191,-423.009247,-423.008303,-423.047024,29.162,-1855.4807345911,-1868.0102067941,-1878.679114812,-1725.3177977391
gdb_47262,C1C=CNC(=O)C(=O)O1,2.48338,1.82415,1.17579,5.2525,66.05,-0.2425,-0.0618,0.1807,996.6536,0.101783,-473.864414,-473.856741,-473.855797,-473.897204,27.822,-1475.6445168191,-1483.2725162231,-1490.976444216,-1379.572888919
gdb_3446,CC1OCC2CC12,4.41247,2.79721,2.08613,1.4415,63.51,-0.2474,0.0908,0.3382,683.1543,0.14991,-309.71738,-309.711022,-309.710078,-309.747226,24.883,-1612.346097451,-1623.465556931,-1632.949727957,-1500.074069698
gdb_133793,NC(CCO)C(F)(F)F,2.9187,0.85617,0.77047,2.0845,57.57,-0.2569,0.0765,0.3334,1451.6946,0.131586,-586.645786,-586.635912,-586.634968,-586.68142,34.814,-1538.5792769561,-1547.491159774,-1556.9740757821,-1424.2414895751
gdb_67362,OC12C3NC1C3NC2=O,3.03427,1.93332,1.36581,4.1139,65.22,-0.2477,-0.0013,0.2464,894.4684,0.114256,-453.900706,-453.893966,-453.893021,-453.931487,27.416,-1486.1471349521,-1495.249152997,-1503.545449486,-1382.077277338
gdb_117549,CN(C)C(CCO)C#N,2.18973,1.00381,0.81201,4.4434,79.65,-0.2363,0.0306,0.2669,1495.6667,0.180524,-420.397905,-420.386909,-420.385965,-420.434536,38.389,-1933.791975264,-1945.5552589781,-1957.410159006,-1793.536183656
gdb_60096,CC(C)OC12CC(C1)C2,3.41872,1.04584,0.95919,1.0216,86.9,-0.2431,0.0872,0.3303,1371.5989,0.204964,-388.24708,-388.237828,-388.236884,-388.28174,35.766,-2136.356273027,-2150.992292943,-2164.033184981,-1982.108913246
gdb_102470,CCC(NC)C(=O)OC,2.54758,1.01615,0.89719,1.6745,79.24,-0.2144,0.0152,0.2295,1458.0052,0.191987,-441.509439,-441.49821,-441.497266,-441.546532,38.863,-2015.708882651,-2028.214509512,-2040.6624055451,-1869.109602562
gdb_26699,Cc1c(c(oc1O)N)O,2.25295,1.63099,0.95666,1.4191,69.27,-0.1789,0.0472,0.2261,1173.1287,0.122323,-475.042862,-475.033157,-475.032213,-475.077038,34.858,-1587.2796229371,-1595.409629541,-1604.299549544,-1478.7067607391
gdb_79316,OC1C2N3CC1C23C#C,4.08754,1.2356,1.15301,2.9943,77.22,-0.2373,0.0195,0.2568,1077.2215,0.123935,-400.642302,-400.634688,-400.633744,-400.674137,30.027,-1609.276323423,-1618.719706364,-1627.609626367,-1499.74651
gdb_40220,C1CC12COCC23CC3,2.05959,1.97354,1.27412,1.616,81.77,-0.2384,0.0788,0.3172,1073.7259,0.183398,-387.063262,-387.05494,-387.053996,-387.096393,32.507,-2021.3514435791,-2034.793941377,-2046.648841405,-1879.515584309
gdb_5059,c1c(=O)ncncn1,3.74009,2.40654,1.69741,2.6158,59.27,-0.2566,-0.0974,0.1592,711.9418,0.073821,-393.596961,-393.590974,-393.59003,-393.627139,21.655,-1187.8067660281,-1193.8264598651,-1199.752027352,-1112.489998303
gdb_71080,CC12NC3C(=O)C1C23C,2.52283,1.58661,1.32045,4.7731,76.83,-0.2184,0.0094,0.2278,1049.8771,0.146911,-401.905763,-401.897453,-401.896509,-401.938313,31.883,-1774.257852158,-1785.041594323,-1795.117506336,-1651.805745898
gdb_106059,CC12CC3C(C1)C23CO,2.70363,1.38031,1.21969,1.6651,82.77,-0.2298,0.0697,0.2994,1144.759,0.182357,-387.040205,-387.031404,-387.03046,-387.073479,33.995,-2006.8829685661,-2020.0248895531,-2031.879789581,-1865.1368430831
gdb_23681,c1cnc(nc1F)F,3.97905,1.9356,1.30217,3.0388,50.35,-0.2873,-0.0537,0.2336,794.454,0.061369,-462.773897,-462.768376,-462.767432,-462.803836,20.406,-1117.644357229,-1123.067917516,-1128.400488998,-1049.089626488
gdb_51031,C#CC1(COC1)CC=O,2.01255,1.46217,1.02229,2.9125,74.27,-0.2529,-0.0344,0.2185,1187.9294,0.133026,-421.770897,-421.761649,-421.760705,-421.806217,32.66,-1701.899161859,-1711.2057478381,-1720.688663846,-1587.922819662
gdb_50677,O=CC1CCOC1C#N,2.17114,1.48603,1.05359,3.5214,69.09,-0.2687,-0.0459,0.2228,1135.4886,0.124117,-437.903219,-437.894624,-437.89368,-437.938077,29.652,-1636.3282364131,-1645.155405516,-1654.045325519,-1528.4393590251
gdb_77625,CC1C2(C)NCC12C#N,2.13358,1.42803,1.28156,3.7544,82.29,-0.2323,0.0171,0.2493,1134.9906,0.159233,-382.052886,-382.043799,-382.042855,-382.086331,33.998,-1854.30792027,-1865.492640686,-1876.161548704,-1725.679870432
gdb_43577,N=C1OC(C#N)C2OC12,3.41525,1.40073,1.12472,4.1681,64.36,-0.292,-0.0228,0.2692,1021.9652,0.089873,-452.736076,-452.728976,-452.728032,-452.768061,26.155,-1383.182948196,-1390.281957513,-1397.392889501,-1293.23957319
gdb_101101,CCC(C)C12CN(C1)C2,3.20367,1.03818,0.92112,2.0233,89.03,-0.2223,0.0724,0.2947,1409.4808,0.217741,-368.342717,-368.333243,-368.332299,-368.377292,36.296,-2184.0984127651,-2199.4836784271,-2213.11756647,-2023.0601505861
gdb_116684,COC=NC1(CC1)C#C,2.89066,0.96351,0.7699,2.2601,85.12,-0.2263,0.0199,0.2461,1501.187,0.144289,-401.89221,-401.882327,-401.881383,-401.92776,35.307,-1765.753222681,-1775.549893189,-1785.625805202,-1645.183643421
gdb_33353,C#CC#CC1OCC=C1,5.34033,0.73176,0.70422,1.9136,89.73,-0.2442,-0.0234,0.2209,1579.4384,0.111264,-383.428558,-383.420174,-383.41923,-383.462441,30.524,-1624.0968309851,-1632.169106761,-1640.466030759,-1522.8457437991
gdb_133029,CN=c1c(cnc[nH]1)F,2.52061,1.60251,0.98576,3.5852,74.99,-0.2146,-0.0366,0.178,1124.5478,0.113467,-458.119798,-458.11204,-458.111096,-458.152197,28.755,-1514.798568383,-1523.261782266,-1531.558706264,-1411.779160835
gdb_61174,CC(C#C)N(C)CC#N,3.25808,0.88553,0.8059,4.2414,82.5,-0.2362,0.0111,0.2473,1460.1504,0.156345,-382.02833,-382.018,-382.017056,-382.063747,37.119,-1838.898809266,-1849.303535995,-1859.972444013,-1711.508207176
gdb_16696,CC1C2CC(C)C1O2,2.63913,2.27798,1.72025,1.7381,73.52,-0.2396,0.0813,0.3209,880.9393,0.178435,-348.98832,-348.980799,-348.979855,-349.019594,29.873,-1878.172715049,-1891.2286673031,-1902.491198835,-1744.298689971
gdb_121847,CC(C)(CCCO)OC,2.79206,0.73423,0.68547,1.4496,86.14,-0.2462,0.0784,0.3246,1809.8852,0.225193,-426.619364,-426.607392,-426.606448,-426.656947,42.936,-2232.9493609061,-2247.6550343211,-2261.881918369,-2066.909224488
gdb_82494,CC1C2CC3(C)CC2C13,2.56223,1.68976,1.38115,0.1196,88.99,-0.2644,0.086,0.3504,1078.7521,0.207612,-351.136149,-351.128129,-351.127185,-351.168015,33.386,-2203.421924911,-2218.8316634241,-2231.872555462,-2047.6773286561
gdb_105469,OCC1(CCC#N)CN1,2.84571,0.87056,0.728,4.5506,76.36,-0.2625,0.0369,0.2994,1539.0971,0.158739,-419.189633,-419.179824,-419.17888,-419.225438,34.837,-1803.4420407301,-1814.1730721391,-1824.841980157,-1676.03888846
gdb_123827,C1COCc2c1[nH]nn2,3.59575,1.54729,1.1233,4.4731,70.06,-0.2452,-0.0016,0.2436,1023.6576,0.128428,-434.069578,-434.062856,-434.061912,-434.100764,26.212,-1579.8448963051,-1589.8467622561,-1598.7366822591,-1469.2916157031
gdb_63763,CC1(C)CN2C(C#N)C12,2.93361,1.40673,1.16182,3.4033,79.44,-0.2545,0.0081,0.2627,1112.3149,0.158895,-382.041663,-382.03301,-382.032066,-382.074431,33.293,-1847.2653867631,-1858.7224460851,-1869.391354103,-1718.212513332
gdb_67199,CC12C3CC1C(C#N)N23,2.89226,1.55081,1.24844,4.7331,76.43,-0.2575,0.0191,0.2766,1032.4724,0.13669,-380.821799,-380.814179,-380.813235,-380.853826,29.371,-1709.6413679011,-1719.9695385321,-1729.45245454,-1593.4944720731
gdb_24688,c1cc2c(nc1)OCC2,3.72727,1.61287,1.14359,3.4711,77.97,-0.2211,-0.0202,0.2009,1020.3069,0.128616,-400.824617,-400.81805,-400.817106,-400.855896,25.617,-1723.6806267581,-1733.7810116221,-1742.670931625,-1613.8019183311
gdb_102939,CNC(CCC=O)C#N,2.95542,0.72769,0.60709,3.3994,78.31,-0.2532,-0.0385,0.2147,1777.6931,0.157029,-419.21368,-419.203204,-419.20226,-419.250708,35.592,-1818.5317496531,-1828.8442325591,-1839.513140577,-1691.89604089
gdb_125857,CC1C=CC2=CN=NN12,3.22401,1.75299,1.21046,4.967,77.09,-0.2319,-0.0386,0.1933,990.7946,0.12722,-396.941011,-396.934086,-396.933142,-396.972344,26.838,-1635.8437994651,-1645.7189085981,-1654.608828601,-1525.6387863581
gdb_133546,FC(F)(F)C1(CO1)C#N,2.27023,1.63268,1.23326,3.3068,48.75,-0.3271,-0.0229,0.3042,958.0008,0.060978,-583.027878,-583.020046,-583.019101,-583.061078,27.456,-1151.864305526,-1156.726245258,-1162.650557727,-1076.112046555
gdb_118250,COCC(O)CC1CC1,3.51972,0.72785,0.63363,0.7308,83.42,-0.2526,0.0834,0.336,1830.558,0.203793,-425.398981,-425.388274,-425.38733,-425.435667,38.398,-2094.999664873,-2108.7220316851,-2121.762923723,-1941.767614654
gdb_20604,Cc1c([nH]nc1O)N,3.29885,2.03436,1.27187,2.7097,64.04,-0.1994,0.043,0.2424,909.7159,0.119779,-396.005475,-395.997194,-395.99625,-396.037906,29.97,-1443.467737826,-1451.602136993,-1459.8996885,-1342.8228243341
gdb_11288,CC1CNC(C1)C#N,3.74922,1.44677,1.30627,3.1628,71.48,-0.2391,0.0311,0.2702,1007.2874,0.155802,-344.006512,-343.998463,-343.997519,-344.039543,29.45,-1729.055868852,-1740.0027633571,-1750.079302879,-1609.295148693
gdb_76997,CC1C(C=CC1=O)C#C,2.88492,1.27473,0.98241,2.846,80.91,-0.2417,-0.0518,0.1899,1199.1832,0.134777,-384.694406,-384.685769,-384.684825,-384.72798,32.294,-1790.5762237031,-1800.2668451901,-1809.749761198,-1675.7602744641
gdb_129686,c1c(c([nH]n1)C2CC2)N,2.86407,1.39991,0.99338,3.0948,78.79,-0.1899,0.0297,0.2196,1183.2511,0.15031,-398.130224,-398.12183,-398.120886,-398.163791,31.639,-1754.234039968,-1764.964443868,-1775.040355881,-1632.059920195
gdb_83111,CC1C2CC=CC=CC12,2.6825,1.48822,1.19334,0.4209,90.55,-0.2104,-0.0177,0.1928,1134.5108,0.184744,-349.955637,-349.947449,-349.946505,-349.988142,32.615,-2090.4916402171,-2104.0188517301,-2115.873751758,-1948.518983985
gdb_27099,Cc1c(ocn1)NC=N,2.72726,1.35515,1.07122,3.5048,72.94,-0.2354,0.006,0.2413,1146.6861,0.125002,-434.100609,-434.091979,-434.091035,-434.135167,30.437,-1599.317128084,-1608.121706863,-1617.011626866,-1490.8798078301
gdb_107022,CCC12OC1C(O)C2O,2.9391,1.312,1.09233,2.2049,70.74,-0.2484,0.0668,0.3153,1167.136,0.157802,-460.125567,-460.11654,-460.115596,-460.159334,34.004,-1787.4393062121,-1798.6610496591,-1809.329957677,-1658.861457094
gdb_47130,C#CC1=NCCC(=O)O1,3.19112,1.30886,0.95876,2.0859,72.9,-0.2749,-0.0543,0.2206,1153.2896,0.100365,-436.695949,-436.688181,-436.687237,-436.728549,28.704,-1506.607065897,-1514.176079455,-1521.880007448,-1410.672234959
gdb_103635,CCC1(C)OC(C)C1C,2.13632,1.22496,1.16275,1.568,88.46,-0.2367,0.0772,0.3138,1325.7426,0.22658,-389.497598,-389.486721,-389.485777,-389.533349,40.815,-2293.215952775,-2308.609376054,-2322.836260102,-2126.282243541
gdb_129712,C(c1c(c([nH]n1)N)O)O,3.03705,1.31952,0.95342,1.2766,68.2,-0.1969,0.0247,0.2217,1178.6673,0.126004,-471.208955,-471.200164,-471.19922,-471.242394,32.409,-1530.6293654351,-1539.332287756,-1548.2222077591,-1421.233838938
gdb_96888,CN=C1OC(C=C1)C#C,3.35546,1.13579,0.91963,2.4154,82.54,-0.2414,-0.0323,0.2091,1266.4087,0.12283,-400.726465,-400.71776,-400.716816,-400.760785,31.342,-1662.08936339,-1670.848134012,-1679.738054015,-1554.118909832
gdb_100382,COC(C)(CC=O)C#N,2.0767,1.18222,1.06885,3.7677,73.19,-0.258,-0.0293,0.2287,1259.1701,0.143318,-439.095071,-439.084667,-439.083723,-439.130822,36.02,-1756.3744731671,-1765.8435839771,-1775.91949599,-1635.6749995441
gdb_112377,CCN1CC(=O)NC1=O,2.77341,1.26949,0.92493,2.57,70.58,-0.2538,-0.0072,0.2466,1243.8271,0.136943,-455.239511,-455.230835,-455.229891,-455.273821,31.078,-1698.407701783,-1708.071967892,-1717.5548839,-1583.181361658
gdb_1133,CC(O)CC(C)O,4.54798,1.37242,1.35519,0.5234,64.36,-0.2526,0.0745,0.3271,1009.7692,0.169012,-348.060054,-348.050872,-348.049928,-348.093433,33.159,-1690.35864384,-1701.482495883,-1712.152658919,-1566.67661994
gdb_31250,CNc1c(cc[nH]1)CO,1.83032,1.74555,0.97105,1.8071,79.99,-0.1757,0.0454,0.221,1235.3809,0.160759,-419.227713,-419.218431,-419.217487,-419.262095,34.176,-1827.33758345,-1838.3993121021,-1849.06822012,-1699.041485873
gdb_23067,CC12CC3C1C2C3=NO,4.44399,1.11709,1.04255,1.7605,80.7,-0.2227,0.0301,0.2528,1191.8004,0.147082,-401.858068,-401.85002,-401.849076,-401.890319,31.664,-1744.3288104031,-1755.2769599261,-1765.352871939,-1621.6890789521
gdb_5066,Cc1c(c(co1)N)N,3.36515,1.96966,1.25815,1.2843,68.69,-0.1824,0.0411,0.2236,941.4297,0.131225,-379.943813,-379.935454,-379.93451,-379.976303,30.716,-1553.378449212,-1562.35308293,-1571.243630442,-1446.393184784
gdb_71400,CC12CC3C1C2C31CO1,3.81697,1.31681,1.27129,2.0754,79.69,-0.2531,0.0941,0.3472,1078.312,0.159239,-385.822356,-385.814799,-385.813855,-385.853953,30.623,-1870.5233803391,-1882.6688170341,-1893.337725052,-1741.0958840351
gdb_56852,NC(C#N)C1C2CCN12,2.86626,1.25337,1.04537,3.8445,75.62,-0.2438,0.0196,0.2634,1182.0684,0.149076,-398.076944,-398.068415,-398.067471,-398.11085,31.707,-1720.800360448,-1731.4460506331,-1741.521962646,-1598.838966226
gdb_26884,CC1=C(O)OC(=N)C=N1,3.04389,1.47962,1.00183,3.1022,76.89,-0.2107,-0.0574,0.1533,1121.6509,0.112044,-453.97638,-453.96815,-453.967206,-454.009408,30.365,-1533.6332510181,-1541.800280653,-1550.097204651,-1430.9734061271
gdb_71939,CC12CC3OC(CO1)C23,2.74711,1.96303,1.47973,1.9397,73.93,-0.2427,0.0731,0.3158,942.4029,0.160229,-423.005114,-422.997846,-422.996902,-423.036563,29.431,-1848.5298173981,-1860.855976685,-1871.524884703,-1718.75342609
gdb_113656,CCC(=O)C1NC1CO,3.61893,0.81895,0.75258,3.9318,77.02,-0.2451,-0.0216,0.2235,1584.1582,0.169186,-440.27217,-440.261969,-440.261025,-440.308657,36.006,-1867.1630696441,-1878.536670269,-1889.798574292,-1733.554480873
gdb_29128,Cc1c[nH]c(=O)c(n1)C,2.99068,1.41457,0.97179,3.3757,81.49,-0.2172,-0.0485,0.1686,1192.8906,0.13652,-418.086009,-418.077537,-418.076593,-418.119019,31.546,-1738.759668028,-1748.5525734821,-1758.03548949,-1622.973589875
gdb_108746,CNC1=CC(=O)OC1=N,2.77547,1.35095,0.91389,5.1449,74.94,-0.2369,-0.0613,0.1756,1208.4738,0.113378,-454.014292,-454.005964,-454.00502,-454.047793,29.92,-1557.4233722261,-1565.528905979,-1573.825829977,-1455.060339092
gdb_50310,O=CC1OC2CC2C1=O,2.26327,1.83619,1.33142,2.2448,66.02,-0.2479,-0.0503,0.1976,968.7478,0.111439,-457.767234,-457.75963,-457.758686,-457.799783,28.105,-1563.2673635431,-1571.827841321,-1580.124765319,-1460.667132007
gdb_133358,c1(c(n[nH]c(=O)n1)F)N,3.25322,1.46055,1.008,4.5027,61.22,-0.2478,-0.0647,0.1831,1037.608,0.078219,-510.132534,-510.124984,-510.12404,-510.164808,27.663,-1237.853118814,-1243.779941319,-1250.297877302,-1154.247584708
gdb_10646,COC1(CC1O)C#N,2.67247,1.87491,1.35751,3.4769,62.68,-0.2681,0.0054,0.2735,929.3215,0.116741,-399.774919,-399.766517,-399.765573,-399.807673,30.04,-1459.6668826611,-1467.7259807481,-1476.023532255,-1359.5848447421
gdb_4786,CNc1cc(c[nH]1)O,5.56995,1.24757,1.09273,2.0495,68.29,-0.1752,0.0519,0.2271,1078.1031,0.131249,-379.936893,-379.9286,-379.927656,-379.969975,30.202,-1549.036086932,-1558.0521362441,-1566.942683756,-1442.422307832
gdb_30616,CCC(=O)c1cc[nH]c1,4.42904,0.97184,0.80483,5.0096,81.03,-0.2237,-0.0201,0.2036,1407.3956,0.148367,-402.015621,-402.006855,-402.005911,-402.049954,32.026,-1843.1947358801,-1853.692333941,-1863.7682459541,-1721.8614781671
gdb_131292,C(=O)n1nc(c(n1)O)O,3.62303,1.2145,0.90959,2.908,63.28,-0.247,-0.055,0.192,1149.2823,0.077976,-505.95766,-505.95022,-505.949276,-505.989756,27.217,-1236.948878345,-1242.94472684,-1249.462662823,-1153.196507133
gdb_1402,OC(CC#C)C#N,7.27191,1.44333,1.25556,2.8469,56.6,-0.2811,0.0024,0.2835,879.0547,0.087935,-323.345161,-323.337545,-323.336601,-323.376993,26.433,-1230.8563934641,-1236.743055393,-1243.262246394,-1152.949896096
gdb_98438,CCC(=O)C1(COC1)C,2.83713,1.06842,0.99905,3.2254,78.48,-0.2467,-0.0175,0.2292,1333.1326,0.180076,-424.228142,-424.217968,-424.217024,-424.264579,36.011,-1988.1392747361,-2000.418998357,-2012.273898385,-1848.1219365481
gdb_103002,CNC1(C#N)C(N)C1O,2.10609,1.40261,1.13313,3.8232,74.29,-0.2406,0.0148,0.2554,1165.1158,0.147265,-435.238098,-435.22841,-435.227465,-435.272449,35.461,-1685.250093071,-1695.167872816,-1705.24315732,-1563.311916682
gdb_300,CC1(O)CC1O,5.24096,3.07084,2.60289,1.9707,49.85,-0.2427,0.0794,0.3221,557.5787,0.117602,-307.546144,-307.539271,-307.538327,-307.575926,25.546,-1272.4087844261,-1280.538163521,-1288.243974041,-1182.338652602
gdb_85971,CC1(CC(O)C1)C1CO1,2.57318,1.25235,1.01914,3.1189,77.94,-0.2542,0.0763,0.3305,1249.3893,0.181066,-424.19167,-424.182425,-424.181481,-424.225482,35.473,-1965.2527664881,-1978.1154459701,-1989.9703459981,-1823.588217175
gdb_74920,CC1=CC2CC3C1C23C,2.76787,1.49435,1.32576,0.437,88.1,-0.2089,0.0277,0.2366,1105.8106,0.18333,-349.943204,-349.935056,-349.934111,-349.975314,32.84,-2082.68982082,-2096.2421326931,-2108.096405212,-1940.4692985331
gdb_3663,Cc1c(onn1)N,3.68833,3.50383,1.81962,5.0224,53.57,-0.2228,-0.0137,0.2091,652.8895,0.089469,-356.682218,-356.67537,-356.674426,-356.713365,24.094,-1144.811731875,-1151.179065698,-1157.698256699,-1065.859177004
gdb_56047,C(C(=O)N)N=C(C=O)N,3.91757,0.87813,0.79848,3.6267,71.08,-0.2353,-0.0615,0.1739,1403.5859,0.123945,-471.254303,-471.245035,-471.244091,-471.289063,33.28,-1559.085643567,-1567.489244095,-1576.3791640981,-1450.519056459
gdb_87961,CC1CC11CC(O)CO1,2.99077,1.13018,0.97416,1.014,79.04,-0.225,0.0669,0.2918,1301.8582,0.181949,-424.215285,-424.206106,-424.205162,-424.249757,34.938,-1980.0713915231,-1992.9754865991,-2004.830386627,-1838.8209981501
gdb_84319,OC1C=CC(=O)C2NC12,3.24607,1.45708,1.11432,2.3509,71.17,-0.2449,-0.0592,0.1857,1051.143,0.126176,-437.884884,-437.877483,-437.876539,-437.916862,28.815,-1624.8228588981,-1634.399273747,-1643.28919375,-1515.12675559
gdb_125315,Cc1cnn(c1)CC#C,3.73492,1.0233,0.82919,2.0219,81.34,-0.2296,0.0218,0.2514,1370.6259,0.135673,-380.856627,-380.847701,-380.846757,-380.891545,31.872,-1731.496251353,-1741.00489523,-1750.487811238,-1617.163484044
gdb_79366,CC1C2C3CC2(C#C)C13,3.02884,1.41154,1.10108,0.6717,87.8,-0.2497,0.0425,0.2923,1148.6125,0.158523,-348.651936,-348.643928,-348.642984,-348.684101,32.123,-1900.259149322,-1912.1222069671,-1922.791114985,-1771.4441018021
gdb_40069,C1CC11CC2OCC2=C1,4.49515,1.17629,1.05207,1.5222,83.46,-0.2241,0.0038,0.2279,1175.0878,0.160427,-385.839905,-385.832467,-385.831523,-385.871706,29.954,-1881.53553578,-1893.7556460461,-1904.424554064,-1752.2360513121
gdb_102619,CCC(CO)CC(N)=O,1.88019,1.0306,0.76687,2.0971,78.91,-0.245,0.0349,0.2799,1573.9088,0.192149,-441.524061,-441.512746,-441.511802,-441.561952,39.974,-2024.8843192491,-2037.335980336,-2049.783876369,-1878.7857913421
gdb_26034,CC(C#N)C1=CC=CO1,3.22271,1.13409,1.0556,4.2064,75.59,-0.2354,-0.0025,0.2329,1188.3315,0.124962,-400.794221,-400.786005,-400.785061,-400.827805,29.859,-1704.606863194,-1713.672485717,-1722.56240572,-1596.174563012
gdb_80231,CC1C2OC(=N)C1C2=O,2.29732,1.8215,1.33757,3.2824,71.03,-0.2461,-0.0355,0.2106,989.3262,0.124698,-437.886942,-437.879428,-437.878483,-437.918863,28.963,-1626.11427242,-1635.619778752,-1644.509071246,-1516.382401099
gdb_73589,OC12COCC1C1CC21,2.20776,2.06088,1.52685,2.3572,73.46,-0.2316,0.0754,0.307,950.5373,0.160785,-422.99101,-422.983632,-422.982688,-423.022333,30.356,-1839.6794304621,-1851.936563759,-1862.605471777,-1709.82397302
gdb_86683,OC1CC(C=O)C11CN1,2.1738,1.62195,1.38492,1.9411,72.45,-0.2469,-0.0447,0.2022,1031.8755,0.147089,-439.048576,-439.040074,-439.03913,-439.081963,31.807,-1727.1984422121,-1737.86107514,-1747.936987153,-1605.015537313
gdb_64999,C1CC1(C(=O)NC=O)O,3.70501,1.04121,0.87302,5.3629,68.68,-0.247,-0.0315,0.2155,1290.4904,0.122813,-475.055816,-475.046949,-475.046004,-475.089957,32.105,-1595.4083745231,-1604.064233669,-1612.953526163,-1486.8135495101
gdb_100958,CC(CO)C1(O)CC1C,2.15346,1.17184,0.96439,0.2361,81.91,-0.249,0.0739,0.3229,1371.1332,0.202818,-425.410716,-425.399753,-425.398809,-425.446294,40.757,-2102.363482988,-2115.925207496,-2128.9660995341,-1948.436152797
gdb_68611,OC12CC(OC1)C21CN1,2.3848,1.87005,1.50794,2.3683,71.39,-0.2319,0.0508,0.2827,949.7514,0.148492,-439.020306,-439.012681,-439.011737,-439.051945,30.521,-1709.4587627821,-1720.671721103,-1730.747633116,-1586.178972151
gdb_13138,CCCC1OCC1C,3.80224,1.11215,0.94559,1.6664,78.64,-0.2393,0.0859,0.3252,1329.7215,0.199475,-350.198107,-350.188641,-350.187697,-350.233129,33.874,-2009.473325718,-2023.0858784551,-2035.534401997,-1864.5802426001
gdb_49661,O=CC1C2CN3CC3C12,2.6365,1.68496,1.45174,3.1442,75.49,-0.2205,-0.0384,0.1821,971.7435,0.149088,-401.907917,-401.900398,-401.899454,-401.94032,28.943,-1775.6095065441,-1786.889608328,-1796.965520341,-1653.065156461
gdb_120731,CC(O)C1CC1CCO,3.02486,0.74909,0.66131,2.5474,82.89,-0.2562,0.0764,0.3326,1776.0078,0.203524,-425.406886,-425.395882,-425.394937,-425.443756,39.711,-2099.9601235181,-2113.4961201571,-2126.536384686,-1946.8435349551
gdb_37440,C1C2C1C1CCC2CC1,2.34063,1.83411,1.81475,0.1388,86.22,-0.2512,0.0785,0.3298,974.1549,0.211807,-351.170814,-351.163894,-351.16295,-351.201488,30.509,-2225.1745243961,-2241.2745228091,-2254.315414847,-2068.681937413
gdb_128539,Cn1c(c(nn1)OC)O,3.44926,1.26915,0.93877,3.0262,69.22,-0.2027,0.0141,0.2167,1213.9993,0.123487,-471.186221,-471.176948,-471.176004,-471.2209,31.847,-1516.363575829,-1524.764038812,-1533.653958815,-1407.746160492
gdb_42466,N=C(NCC1CN1)C#N,4.38608,0.72587,0.64284,3.0163,77.48,-0.2559,-0.0435,0.2124,1670.5173,0.136628,-414.168345,-414.15902,-414.158075,-414.20398,32.616,-1629.551139213,-1638.808151981,-1648.29044048,-1515.052082019
gdb_12522,CC1C=CCCC=C1,3.04823,1.88281,1.31862,0.0403,82.63,-0.2324,0.0243,0.2568,1000.6441,0.178856,-311.88017,-311.872259,-311.871315,-311.91289,30.406,-1946.9834694621,-1959.795320715,-1971.057852247,-1814.27284607
gdb_124504,CC(C)c1cc(n[nH]1)N,4.05338,0.9148,0.89268,2.1725,82.66,-0.1957,0.0378,0.2335,1419.033,0.172149,-399.36226,-399.352706,-399.351762,-399.396989,35.662,-1899.4960983781,-1911.2756973261,-1922.537601349,-1764.6801822911
gdb_114298,OCC1CC2C(C#C)C12,2.29691,1.38676,1.04901,0.7973,81.22,-0.2437,0.0455,0.2892,1196.1504,0.158336,-385.816219,-385.807297,-385.806353,-385.849842,33.957,-1866.672357606,-1877.9612445161,-1888.630152534,-1738.516194536
gdb_33395,C#CC(C#N)C1CCC1,2.25086,1.29154,0.8578,3.9491,82.02,-0.2821,0.0146,0.2967,1326.2492,0.146775,-364.778061,-364.768979,-364.768035,-364.812467,33.225,-1830.799550603,-1841.0994833291,-1851.175395342,-1709.7681247191
gdb_97799,CCC#CC1CC1OC,3.61005,0.66861,0.59767,1.1128,91.17,-0.2245,0.0552,0.2797,1958.1516,0.180115,-387.040795,-387.03018,-387.029236,-387.078135,37.144,-2007.2531988761,-2019.2568185371,-2031.111718565,-1868.058524987
gdb_4076,C1CC(=NO)CC=C1,4.0889,1.55269,1.20621,0.6039,73.06,-0.2393,0.0138,0.2531,992.7858,0.143325,-363.84351,-363.836117,-363.835173,-363.875195,28.45,-1639.041585329,-1649.511572994,-1658.995116511,-1525.173802189
gdb_42634,O=C1C2C3N2CC13C#N,2.80825,1.74259,1.29104,3.9331,67.29,-0.263,-0.0403,0.2228,932.7466,0.089773,-415.560828,-415.554042,-415.553098,-415.592174,25.733,-1409.8891037271,-1417.185778379,-1424.296710367,-1319.800774142
gdb_5622,Cc1cocc1NC,3.15527,1.85078,1.18636,1.8544,71.12,-0.188,0.0364,0.2244,1007.8373,0.142623,-363.884164,-363.876046,-363.875102,-363.916573,29.854,-1664.552336215,-1674.567379855,-1684.050923372,-1551.138869591
gdb_1268,CCC#CC(C)C,6.00945,1.06449,0.95212,0.088,77.09,-0.2393,0.0609,0.3002,1289.1717,0.169677,-273.773955,-273.764645,-273.7637,-273.809344,32.262,-1784.180651975,-1795.225437884,-1805.894973411,-1662.271968509
gdb_122980,COCCOC(C)CO,2.78522,0.73323,0.66128,2.8018,80.36,-0.2516,0.0805,0.3322,1830.1571,0.202553,-462.539166,-462.527748,-462.526803,-462.57769,39.498,-2046.2911612751,-2059.566741679,-2072.607006208,-1893.956448926
gdb_45754,O=C1NC=CC1C1CC1,3.03717,1.34322,0.98293,3.0151,77.58,-0.215,-0.002,0.213,1190.0343,0.148655,-401.978221,-401.970074,-401.969129,-402.011547,30.944,-1819.72589928,-1830.6119254121,-1840.687209916,-1697.760740004
gdb_69647,CC12CC1C1(CCC1)C2,3.71586,1.14297,1.06144,0.2753,90.2,-0.2384,0.0922,0.3305,1271.1937,0.206109,-351.124437,-351.115788,-351.114844,-351.157354,34.69,-2196.072539503,-2211.0875748551,-2224.128466893,-2040.9874552071
gdb_93681,CC1(O)CCC(O)C=C1,2.91091,1.19069,1.1175,2.0969,80.24,-0.252,-0.0012,0.2508,1210.0002,0.182076,-424.241874,-424.232537,-424.231592,-424.27537,36.485,-1996.7562283241,-2009.561176978,-2021.415449497,-1854.893386167
gdb_102606,CC(=O)NC(CO)CO,2.43018,1.02155,0.90716,2.3368,72.79,-0.2385,0.0364,0.2749,1397.5066,0.169492,-477.451928,-477.441294,-477.44035,-477.488637,37.332,-1843.2869797031,-1854.3882414221,-1865.6501454451,-1709.561674258
gdb_5852,CCC(C)C(C)(C)O,2.76569,1.36867,1.19329,1.2664,81.06,-0.2581,0.0685,0.3266,1194.7435,0.220336,-351.421074,-351.410365,-351.40942,-351.455793,40.264,-2149.044505007,-2163.6541695451,-2177.288057588,-1990.5903248901
gdb_114262,CCC1CC23CC(C2)N13,3.14241,1.35007,1.17319,1.1923,88.09,-0.2024,0.08,0.2824,1167.7033,0.194418,-367.077991,-367.069773,-367.068829,-367.110666,33.25,-2018.3230851451,-2032.7193966231,-2045.167292656,-1869.4635176381
gdb_34751,N#CC1C2CCC3C2N13,2.88464,1.70246,1.51885,4.2803,74.28,-0.2477,0.0092,0.2569,926.6692,0.139089,-380.847132,-380.84031,-380.839366,-380.878275,27.262,-1725.538053398,-1736.3669762111,-1745.849892219,-1608.836439614
gdb_31638,CCc1cc(n(c1)C)N,3.35872,1.01445,0.83167,1.7089,88.4,-0.1785,0.0558,0.2343,1461.6701,0.182927,-383.309074,-383.298997,-383.298053,-383.344486,36.644,-2014.725576048,-2027.0661680421,-2038.92106807,-1873.9608746411
gdb_104003,COC1(C)CC2CC12O,2.49753,1.40349,1.2676,0.8239,78.45,-0.2418,0.0807,0.3225,1137.8543,0.180128,-424.187248,-424.177702,-424.176758,-424.220887,36.669,-1962.4779216901,-1975.151720963,-1987.006620991,-1820.70481332
gdb_70830,CC12OC3C1(O)CC23O,2.36857,1.72545,1.48627,3.5095,68.22,-0.2212,0.06,0.2812,970.1615,0.132768,-458.869572,-458.860959,-458.860014,-458.902086,33.133,-1627.1427596711,-1636.847186356,-1646.329474855,-1511.149603548
gdb_93180,CC1CNC(=N)C(=O)N1,2.91057,1.38854,0.97334,5.6596,75.66,-0.2327,-0.0269,0.2058,1194.8495,0.150535,-435.321809,-435.313481,-435.312537,-435.35471,31.81,-1737.77949897,-1748.5506909551,-1758.626602968,-1614.931434531
gdb_110783,COC1C2CC(=O)OC12,2.61997,1.54481,1.29565,4.1429,67.96,-0.2536,0.0148,0.2684,1033.8701,0.135977,-458.976302,-458.968344,-458.9674,-459.009195,29.562,-1694.1167952411,-1704.2322403211,-1713.7151563291,-1578.3614650291
gdb_115035,OCC1NC=NC1C#N,2.23005,1.5761,1.01615,4.7042,69.27,-0.243,0.0042,0.2472,1127.3219,0.125901,-434.078614,-434.070265,-434.069321,-434.111998,30.283,-1585.515067629,-1594.4959764371,-1603.38589644,-1476.341051809
gdb_58507,CC(C)C1(C)CC2OC12,2.48084,1.32164,1.22285,1.6952,84.34,-0.2486,0.0778,0.3263,1199.5129,0.203941,-388.261014,-388.251409,-388.250465,-388.294805,37.422,-2145.0999834331,-2159.5144926721,-2172.55538471,-1990.3073183311
gdb_28373,CC1=NC=C(N)OC1=N,3.18091,1.4336,0.99508,4.1825,81.92,-0.1986,-0.0428,0.1558,1147.501,0.124638,-434.102561,-434.094242,-434.093298,-434.135274,31.595,-1600.542025652,-1609.54175973,-1618.431679733,-1490.946951293
gdb_115325,OCC1CCC(O)C1=O,2.719,1.28095,0.99515,2.4744,71.14,-0.2479,-0.0415,0.2064,1214.3022,0.159648,-460.188165,-460.17935,-460.178406,-460.222202,33.116,-1826.7201145941,-1838.074889949,-1848.743797967,-1698.311692906
gdb_99415,CCC(C#C)(C#N)C#N,1.73749,1.44947,1.27888,4.2738,75.5,-0.309,-0.0167,0.2923,1133.8984,0.109747,-379.648071,-379.638397,-379.637452,-379.682538,34.064,-1600.9681042631,-1608.2302659201,-1616.526562409,-1499.7232921671
gdb_35101,C#CC1N=CNC11CC1,2.30543,1.81216,1.15293,2.9766,78.66,-0.2201,0.0207,0.2408,1061.9023,0.136113,-380.823764,-380.815725,-380.81478,-380.856463,31.288,-1710.874423086,-1720.939667446,-1730.421955945,-1595.149213306
gdb_44169,N=C1NC2C(OC12)C#C,5.56429,1.05165,0.96075,3.9161,74.71,-0.2426,0.0006,0.2432,1184.1986,0.112205,-416.726469,-416.718724,-416.71778,-416.758894,29.441,-1513.487702082,-1521.959701091,-1530.256625089,-1410.705492936
gdb_24524,c1cc-2ccnc2[nH]c1,3.90653,1.71004,1.18939,3.6045,84.84,-0.1991,-0.0479,0.1512,965.7741,0.11824,-379.748043,-379.742066,-379.741121,-379.778149,24.854,-1663.701434011,-1673.2834964411,-1681.57979293,-1559.720055166
gdb_133308,NC1=C(F)C(=N)ON=C1,2.34435,1.89503,1.04889,4.7786,68.53,-0.2211,-0.0607,0.1604,1027.2678,0.088763,-494.003747,-493.996128,-493.995183,-494.035837,28.732,-1305.642288575,-1312.414993212,-1319.525297691,-1215.543918846
gdb_122903,CCCOCC(C)C#N,5.03498,0.5569,0.51845,4.068,84.79,-0.2704,0.0372,0.3076,2149.3004,0.191971,-404.367848,-404.356727,-404.355783,-404.405351,38.331,-2063.535108595,-2076.109133937,-2088.55702997,-1917.449130868
gdb_58177,CC(C)C(O)C(=O)C=O,2.06571,1.31938,0.98122,1.3971,72.94,-0.26,-0.1074,0.1526,1273.3812,0.155111,-460.181916,-460.171491,-460.170547,-460.217675,36.88,-1822.7988108531,-1833.143296718,-1843.8122047361,-1695.470959663
gdb_57476,CC(C)(O)C1OCC1=O,2.46974,1.42115,1.14766,1.5679,71.75,-0.2588,-0.0414,0.2174,1138.535,0.155659,-460.162871,-460.153258,-460.152314,-460.197095,35.659,-1810.8479019481,-1821.701925121,-1832.370833139,-1682.5568244431
gdb_41993,C1CC2COCC=C2C1,3.31126,1.37701,1.03438,1.5119,84.75,-0.2306,0.0216,0.2522,1185.7191,0.18593,-387.114896,-387.107252,-387.106308,-387.147007,30.634,-2053.752243285,-2067.6201921851,-2079.475092213,-1911.276324835
gdb_47168,C1CN2C1=CCNC2=O,2.43507,1.99258,1.13327,3.4266,75.77,-0.2079,0.0159,0.2238,1041.2672,0.139084,-418.043692,-418.036171,-418.035227,-418.075787,28.738,-1712.2053696751,-1722.5950361881,-1732.077952196,-1595.845120787
gdb_8708,CCC(C)(CC)CC,2.32054,1.52076,1.20636,0.0443,87.79,-0.2937,0.0719,0.3656,1217.1339,0.244656,-315.487757,-315.476831,-315.475887,-315.522949,40.785,-2327.221920503,-2343.4731485851,-2358.293656147,-2155.949614043
gdb_97970,CCC#CCCC(C)O,4.72508,0.46597,0.45251,1.4858,92.77,-0.2372,0.0628,0.3,2530.9178,0.202813,-388.277409,-388.265739,-388.264795,-388.317181,40.808,-2155.387993488,-2168.5066966421,-2181.54758868,-2004.3484597151
gdb_100517,CCN(C)C(=O)C(=N)N,2.79309,1.15502,0.88423,0.8701,79.61,-0.2352,-0.0192,0.216,1358.559,0.170491,-436.504165,-436.493764,-436.49282,-436.540405,37.176,-1851.86691026,-1863.114381576,-1874.376285599,-1717.7431366
gdb_56955,CC(C#C)C1CC1C=O,2.19348,1.21613,0.8607,3.4444,82.83,-0.2456,-0.0176,0.2281,1362.2347,0.156257,-385.855879,-385.846101,-385.845157,-385.891051,35.674,-1891.5593645461,-1902.3111037521,-1912.98001177,-1764.3752129171
gdb_78541,CC1C2C3(O)CC3C12O,2.30257,1.55319,1.22783,2.1862,75.3,-0.2066,0.0781,0.2847,1101.1503,0.156716,-422.934464,-422.92547,-422.924526,-422.967619,35.135,-1804.1963065481,-1815.4393853011,-1826.1082933191,-1675.490445594
gdb_36151,N#CCC12CN1CCC2,3.78498,1.08702,0.97592,3.6171,78.72,-0.2469,0.0334,0.2803,1242.8757,0.161305,-382.076716,-382.068632,-382.067688,-382.109737,31.016,-1869.26145974,-1881.075571683,-1891.744479701,-1740.367346086
gdb_97764,CCC#CC1CC(C)C1,5.4271,0.55244,0.54751,0.1469,97.81,-0.2351,0.0572,0.2923,2181.3111,0.204741,-351.133406,-351.122914,-351.12197,-351.171114,37.894,-2201.700667724,-2215.5592039891,-2228.600096027,-2049.621979047
gdb_52342,C(CN=COC=O)C=O,9.11755,0.44268,0.43548,2.4079,74.46,-0.2603,-0.0357,0.2245,2331.1971,0.120556,-475.043513,-475.033733,-475.032789,-475.080229,32.017,-1587.6881312961,-1595.771074725,-1604.660994728,-1480.709141958
gdb_59081,CN(C)C1C(O)C1C#N,2.17232,1.47993,1.11299,4.715,77.18,-0.2405,0.0272,0.2677,1167.3901,0.158041,-419.186605,-419.177043,-419.176099,-419.220831,35.115,-1801.541943478,-1812.4279696101,-1823.096877628,-1673.147954497
gdb_61072,CC(C=O)C1COCO1,2.35987,1.43638,1.11184,2.8316,71.29,-0.2439,-0.0225,0.2214,1156.1489,0.158192,-460.168975,-460.159781,-460.158836,-460.204095,32.34,-1814.6782168841,-1825.795166328,-1836.463446837,-1686.949387443
gdb_77377,CC1C2(C)C3CC1(O)C23,2.3887,1.63965,1.32927,1.1427,82.02,-0.2327,0.0728,0.3055,1084.4715,0.181117,-387.049306,-387.040302,-387.039358,-387.08219,35.345,-2012.5939279751,-2025.6084646351,-2037.463364663,-1870.6030739821
gdb_5836,CC(C=O)C(C)(C)C,2.57123,1.57448,1.29458,2.7159,78.21,-0.2427,-0.0194,0.2234,1088.8543,0.196272,-350.226708,-350.216296,-350.215352,-350.262634,37.8,-2027.420710627,-2040.43963985,-2052.888163392,-1883.094895645
gdb_18301,OC1C2COCOC12,3.17168,2.2087,1.93965,2.521,59.44,-0.2351,0.0745,0.3096,763.64,0.131997,-420.846854,-420.840032,-420.839088,-420.877712,26.242,-1516.7350611571,-1526.6741762081,-1535.56472372,-1408.829868535
gdb_3607,C1C2CC3CC1C23,3.93266,3.93149,2.79415,0.1978,66.48,-0.2578,0.089,0.3468,584.9857,0.151502,-272.542369,-272.537156,-272.536212,-272.57088,22.08,-1639.200972615,-1651.039557409,-1660.523728435,-1526.347244019
gdb_107300,OCC12OC1C1COC21,3.42334,1.35735,1.18752,3.1088,67.43,-0.2455,0.0445,0.29,1064.5719,0.135592,-458.877677,-458.86999,-458.869046,-458.910258,29.327,-1632.2287201161,-1642.514220135,-1651.997136143,-1516.277607096
gdb_92797,OC1CC=C(C1)NC=O,3.28033,1.06016,0.88318,4.05,78.42,-0.2211,-0.0079,0.2132,1310.5602,0.14826,-439.123856,-439.115217,-439.114273,-439.157919,32.119,-1774.4373197321,-1785.0139839271,-1795.08989594,-1652.6786109171
gdb_15088,COC(CO)C1CC1,2.48193,1.7613,1.26242,2.1217,71.13,-0.2467,0.0715,0.3181,1053.8505,0.175897,-386.108521,-386.099301,-386.098357,-386.142747,33.196,-1816.924071595,-1828.913258549,-1840.175790081,-1684.646429413
gdb_46958,N=C1OCC2CC=CC12,3.12455,1.59188,1.20221,3.2136,77.45,-0.2506,0.0084,0.259,1037.0927,0.151189,-401.984583,-401.977473,-401.976529,-402.016344,28.035,-1823.718111538,-1835.254864503,-1845.330776516,-1700.770900677
gdb_28909,Cc1c(c(ncn1)C)O,2.43382,1.79068,1.04502,3.0025,78.48,-0.2381,-0.0269,0.2112,1118.7492,0.136003,-418.079481,-418.070817,-418.069873,-418.112749,31.844,-1734.663289276,-1744.335713002,-1753.81862901,-1619.039108445
gdb_62072,CN(CCC1CO1)C=O,4.21421,0.66739,0.61662,4.3891,77.98,-0.242,0.0306,0.2726,1799.5928,0.169594,-440.283984,-440.273999,-440.273055,-440.320548,34.508,-1874.57646097,-1886.0856035391,-1897.347507562,-1741.016190392
gdb_40973,C1C2(CO1)COCOC2,3.40028,1.28205,1.15306,2.0192,70.46,-0.2508,0.0742,0.325,1108.094,0.161247,-460.13438,-460.126655,-460.125711,-460.167277,29.253,-1792.9695430291,-1805.0083031941,-1815.6772112121,-1663.8457610811
gdb_26688,Cc1c(c([nH]c1O)C)O,2.27513,1.55348,0.93448,1.7874,76.96,-0.1633,0.0503,0.2136,1233.6106,0.144995,-439.123718,-439.113067,-439.112123,-439.159255,37.06,-1774.3507234901,-1783.664839577,-1793.74075159,-1653.516962941
gdb_126171,CCC(O)C1=CN=NO1,4.09428,0.92988,0.90776,3.0611,71.13,-0.2766,-0.0431,0.2335,1338.8701,0.134572,-455.124076,-455.115162,-455.114217,-455.158485,31.868,-1625.9712003681,-1635.486119335,-1644.968407834,-1510.806983634
gdb_118715,CC1(CCO)C2CCC12,3.81211,0.86516,0.83077,1.2669,85.95,-0.2482,0.0805,0.3287,1503.8005,0.205355,-388.256633,-388.246948,-388.246004,-388.291111,36.84,-2142.3508665041,-2156.715175023,-2169.756067061,-1987.989300085
gdb_80273,CC12CC(=N)OC1C2O,2.57347,1.53178,1.28218,3.2597,72.78,-0.2431,0.0289,0.272,1059.2581,0.147235,-439.087204,-439.078688,-439.077744,-439.120129,32.389,-1751.437859864,-1762.091707666,-1772.167619679,-1628.9650458071
gdb_68434,OC12CC(C1)OC2C#C,2.70485,1.63982,1.27559,1.3942,73.74,-0.2496,0.0255,0.2752,1010.8677,0.13506,-421.761095,-421.753198,-421.752254,-421.793153,31.414,-1695.7483186411,-1705.902669279,-1715.385585287,-1579.725042086
gdb_125651,Cc1c2c([nH]n1)nc[nH]2,3.51024,1.62892,1.12036,3.0551,73.42,-0.2165,0.003,0.2195,1021.4618,0.11654,-413.024792,-413.01759,-413.016646,-413.056306,27.466,-1539.81295965,-1548.625068537,-1556.921992535,-1436.098899639
gdb_56407,OC(C#C)C#CC1CN1,3.28625,0.73594,0.64649,1.6169,81.5,-0.2431,0.0017,0.2448,1702.2922,0.122212,-400.63777,-400.628173,-400.627229,-400.67391,33.843,-1606.4324526351,-1614.6314852291,-1623.521405232,-1499.6040654571
gdb_5342,C#Cc1ccccn1,5.88567,1.5855,1.24903,2.2261,76.94,-0.2443,-0.0432,0.2011,905.8986,0.09735,-324.352265,-324.345922,-324.344978,-324.382658,24.334,-1468.142019215,-1475.717307863,-1482.82886736,-1380.461441663
gdb_63564,CC1(C)OC11CNC1=N,2.64149,1.46543,1.10698,3.7676,78.76,-0.2359,0.0157,0.2516,1150.9856,0.157507,-419.188876,-419.179627,-419.178683,-419.222353,34.829,-1802.9670164171,-1814.049452866,-1824.718360884,-1674.103023195
gdb_72565,CC12COC(CC1=O)C2,2.38109,1.88956,1.44302,2.217,73.98,-0.2394,-0.0162,0.2233,978.7347,0.160306,-423.063592,-423.055846,-423.054902,-423.095502,30.746,-1885.2252887001,-1897.251498685,-1907.920406703,-1755.738179041
gdb_63211,CC1(O)C=CC=CC=C1,2.70923,1.51664,1.25785,1.2484,85.58,-0.2159,-0.0359,0.18,1072.5175,0.159374,-385.908119,-385.899806,-385.898862,-385.940209,33.465,-1924.340434706,-1936.011474597,-1946.680382615,-1795.222300339
gdb_86294,CC1CC(O)C1(C)C=O,1.75475,1.56658,1.18903,3.085,79.09,-0.2429,-0.0229,0.2199,1193.4969,0.179718,-424.231624,-424.221477,-424.220532,-424.266561,37.392,-1990.3242610741,-2002.620927438,-2014.475199957,-1849.3656593861
gdb_72388,CC12CC=CC3CC1C23,2.58555,1.90586,1.37249,0.2737,86.2,-0.23,0.0255,0.2555,1019.7449,0.185005,-349.942547,-349.9351,-349.934156,-349.973792,31.324,-2082.277547407,-2096.2697430891,-2108.124643117,-1939.5142298351
gdb_40946,C1CC2(C1)CCOC=N2,3.53302,1.29801,1.15497,1.935,79.97,-0.2423,0.026,0.2683,1128.1176,0.173461,-403.157078,-403.149371,-403.148427,-403.189282,30.523,-1931.6176565791,-1944.5568921591,-1955.818796182,-1795.5774704331
gdb_64328,CC1(CCCC(=O)O1)C,2.35027,1.4572,1.14597,4.4529,78.83,-0.253,0.0193,0.2723,1176.6677,0.182139,-424.289843,-424.280728,-424.279783,-424.323609,35.036,-2026.8572075451,-2039.8014631971,-2051.6557357161,-1885.1637928181
gdb_83298,CN1C2CCC(C2)C1=O,2.44703,1.81806,1.43565,3.7223,78.38,-0.227,0.0366,0.2636,1005.1043,0.174436,-403.205168,-403.197452,-403.196508,-403.237206,30.363,-1961.7945643891,-1974.7281523881,-1985.990056411,-1825.6502117491
gdb_101495,CC(CO)N=C(N)C=O,2.41026,1.03027,0.80888,5.7441,77.58,-0.2457,-0.069,0.1768,1443.7506,0.156599,-456.347131,-456.336693,-456.335749,-456.383012,37.19,-1765.597600449,-1775.933301188,-1786.602209206,-1637.9861151911
gdb_88615,CC1OC1C1C2CN1C2,3.53764,1.23333,1.13666,1.9293,80.09,-0.2299,0.0843,0.3143,1162.3571,0.171786,-403.042165,-403.034254,-403.03331,-403.074908,30.93,-1859.5087148621,-1872.319938606,-1883.581842629,-1723.806756067
gdb_1978,COC1CC(O)C1,4.49144,2.00149,1.83804,2.4305,60.71,-0.2487,0.0775,0.3261,774.6266,0.147939,-346.827596,-346.820264,-346.81932,-346.858807,27.341,-1544.8317766321,-1555.339414837,-1564.823585863,-1433.160274992
gdb_116735,CCN=COC(=O)C#C,5.97441,0.69531,0.66039,2.3506,77.1,-0.263,-0.0503,0.2127,1693.8371,0.120303,-437.866091,-437.856233,-437.855289,-437.902264,33.773,-1613.030082261,-1621.064707497,-1629.9546275001,-1505.966379208
gdb_60406,CC(O)COC1CC1O,3.22476,1.03924,0.87517,1.7105,75.8,-0.2317,0.0679,0.2996,1386.989,0.180663,-461.32947,-461.319773,-461.318828,-461.363987,36.778,-1915.0476539251,-1927.62607183,-1939.480344349,-1773.569474785
gdb_33337,C#CC#CC1CC2CC12,5.11175,0.7541,0.71918,1.476,95.53,-0.2378,-0.0115,0.2263,1574.5124,0.135266,-347.470352,-347.462004,-347.46106,-347.503744,31.854,-1786.65617498,-1796.5287740771,-1806.011690085,-1671.982042775
gdb_46421,O=C1NCC1CCC#N,3.80629,0.82976,0.72438,5.9587,73.85,-0.263,0.0159,0.279,1500.8726,0.136554,-418.048191,-418.039301,-418.038357,-418.082839,31.375,-1715.028532666,-1724.559139358,-1734.042055366,-1600.270314255
gdb_104121,CCC1(C)COC(=N)O1,2.53529,1.32578,1.14465,4.2701,76.19,-0.25,0.0579,0.3078,1189.9219,0.170422,-440.322645,-440.313452,-440.312508,-440.356665,34.325,-1898.8365864191,-1910.842716116,-1922.104620139,-1763.6799329451
gdb_113902,COC1CC1CC(C)=O,3.68923,0.77766,0.69393,2.2586,80.3,-0.238,-0.0048,0.2333,1683.5025,0.178923,-424.222234,-424.211653,-424.210709,-424.259624,36.913,-1984.4319515641,-1996.456279022,-2008.31117905,-1845.012629453
gdb_95393,CC1CNC=C(C)C1=O,2.22263,1.68426,0.99666,4.6604,84.24,-0.207,-0.0244,0.1827,1211.3141,0.171793,-403.200041,-403.190924,-403.18998,-403.233606,34.32,-1958.577325746,-1970.6317736361,-1981.893677659,-1823.391179349
gdb_73417,CC12OCC3C1C1C2N31,2.71073,2.31837,1.63626,1.6791,73.14,-0.2331,0.0746,0.3077,866.3828,0.149488,-401.891245,-401.884619,-401.883675,-401.921781,27.681,-1765.1476764961,-1776.988143817,-1787.06405583,-1641.43176711
gdb_46363,O=C1COC1C1CCO1,3.25834,1.26667,1.15794,2.4957,68.6,-0.2517,-0.0301,0.2215,1105.8477,0.135046,-458.932893,-458.92474,-458.923796,-458.96668,29.208,-1666.8772570601,-1676.870337885,-1686.353253893,-1551.682919894
gdb_36377,N#CCC1OC1C1CO1,3.77877,0.95348,0.86332,5.6781,69.78,-0.2853,0.0285,0.3139,1323.4378,0.123197,-437.848186,-437.839724,-437.83878,-437.882379,30.023,-1601.794533616,-1610.705161416,-1619.595081419,-1493.488362743
gdb_49573,O=CN1C2CC2C11CC1,2.44149,1.62114,1.13727,4.1413,78.65,-0.2274,0.0235,0.2509,1098.155,0.147454,-401.912916,-401.904971,-401.904026,-401.945664,30.535,-1778.746424035,-1789.759206985,-1799.834491489,-1656.418564557
gdb_37649,C1C2C3C4C5C2C1C5N34,3.1975,2.3197,2.05997,1.7647,75.85,-0.2183,0.074,0.2923,775.008,0.152259,-364.740267,-364.734974,-364.73403,-364.769475,24.297,-1807.0834754571,-1819.7610397841,-1829.836951797,-1682.7902577911
gdb_27447,c1cc(=O)nc(nc1)N,2.54336,1.75177,1.11947,4.6416,74.31,-0.2417,-0.0846,0.157,1028.3008,0.102849,-432.912652,-432.905196,-432.904251,-432.944665,28.19,-1481.715038885,-1489.479207742,-1497.182508226,-1385.051669998
gdb_125979,CC1CN1C1=NON=C1,3.73872,1.20113,1.08137,4.2563,71.22,-0.2467,-0.0367,0.21,1130.0954,0.124399,-433.997843,-433.9901,-433.989156,-434.030728,28.546,-1534.83053819,-1544.191717452,-1553.081637455,-1425.343395379
gdb_48762,O=CC12CC1CC(=O)N2,2.85732,1.40797,1.07272,4.3217,71.14,-0.2493,-0.0361,0.2132,1099.8329,0.12455,-437.930479,-437.92269,-437.921746,-437.963087,29.483,-1653.4341317531,-1662.76707311,-1671.656993113,-1544.1333591151
gdb_108190,OCC12COC(C1)C=C2,3.22443,1.39933,1.30262,2.6735,74.92,-0.2347,0.0126,0.2472,1044.0448,0.160896,-423.014587,-423.006936,-423.005991,-423.046509,30.703,-1854.4742101551,-1866.560033495,-1877.228314004,-1724.9946306041
gdb_104112,CCC1(C)CC(=O)CO1,3.44452,1.04949,1.00681,2.1539,78.49,-0.2411,-0.0223,0.2188,1296.0747,0.180625,-424.262244,-424.252777,-424.251833,-424.296425,35.766,-2009.5385866541,-2022.2619591381,-2034.116859166,-1868.1055881621
gdb_111716,COC1C2CCC12C#N,2.2325,1.47338,1.09325,3.5596,78.17,-0.2567,0.0155,0.2723,1161.0805,0.147663,-401.925819,-401.91718,-401.916236,-401.959319,31.735,-1786.8431726621,-1797.420464366,-1807.496376379,-1664.987199952
gdb_28107,Cc1cc2c(o1)C=CC2,4.94387,1.2403,1.00385,0.7771,85.34,-0.1837,-0.0095,0.1741,1168.7944,0.137266,-384.733474,-384.726036,-384.725092,-384.76524,28.963,-1815.0917453151,-1825.5347500931,-1835.017666101,-1699.1412598041
gdb_97252,CN=C1OCCNC=C1,3.45566,1.20471,0.93079,4.7788,86.94,-0.1932,-0.0029,0.1903,1268.8553,0.160836,-419.216401,-419.207564,-419.20662,-419.250339,32.552,-1820.2392016421,-1831.580171799,-1842.249079817,-1691.664490069
gdb_2656,CCC#CC#CC,18.06148,0.77455,0.75311,0.1173,84.47,-0.2254,0.0015,0.2269,1516.5701,0.123048,-271.351786,-271.343016,-271.342072,-271.387292,28.915,-1519.951044782,-1527.780474575,-1536.078653591,-1424.857703413
gdb_107054,CCC12CC1C(C)CC2,3.61057,1.03341,0.92352,0.2198,92.53,-0.2521,0.0859,0.338,1424.8617,0.229982,-352.375117,-352.365623,-352.364678,-352.408985,37.383,-2353.033875709,-2369.2957714441,-2383.522027983,-2185.1745907
gdb_32399,c1c(nc([nH]1)C#N)CO,6.47294,0.86848,0.76941,5.0937,73.79,-0.2413,-0.0375,0.2038,1371.295,0.102312,-432.911058,-432.902863,-432.901919,-432.944683,28.938,-1480.7147895391,-1488.015229245,-1495.719157238,-1385.06296516
gdb_30604,COC(=O)c1ccc[nH]1,4.4661,1.07861,0.87356,3.3049,76.64,-0.2223,-0.0212,0.2012,1280.9115,0.125618,-437.961591,-437.953316,-437.952372,-437.995032,29.778,-1672.9571917611,-1681.985163744,-1690.875083747,-1564.17913412
gdb_75814,OC1C(=O)CC11COC1,3.0762,1.27555,1.09357,1.7014,68.53,-0.2517,-0.0385,0.2132,1118.0713,0.134196,-458.934186,-458.925649,-458.924705,-458.967886,31.064,-1667.6886261971,-1677.440743566,-1686.923659574,-1552.4396957481
gdb_17942,CC12C3CC1CCC23,3.06526,2.17177,2.01808,0.3331,77.64,-0.2389,0.0903,0.3293,831.2607,0.179671,-311.861715,-311.854806,-311.853861,-311.892262,28.312,-1935.402790867,-1948.8434061381,-1960.105310161,-1801.3285904181
gdb_4207,ON=C1C2C3OC1C23,5.33988,1.71559,1.52878,2.0959,60.88,-0.2343,0.0112,0.2455,803.2722,0.095097,-398.469113,-398.462913,-398.461968,-398.499369,24.153,-1268.113485321,-1275.7772527381,-1282.888184726,-1179.834891692
gdb_9985,C(C#N)N(C=O)C=O,2.65112,1.66407,1.12204,2.9377,57.17,-0.2877,-0.0613,0.2265,986.9864,0.082818,-414.70708,-414.699216,-414.698272,-414.740646,26.024,-1268.8357481801,-1274.566160368,-1281.08472386,-1189.011583308
gdb_128358,Cc1c(c(no1)NC)N,3.19416,1.21716,0.89665,3.6882,76.9,-0.2156,0.0167,0.2323,1299.4794,0.147506,-435.259508,-435.249913,-435.248969,-435.293815,34.499,-1698.685060761,-1708.661198843,-1718.737110856,-1576.719273976
gdb_66336,OC1(CNCC=C1)C#N,2.4803,1.40013,1.30221,3.2656,74.17,-0.2382,-0.013,0.2253,1066.3379,0.137026,-418.013064,-418.004695,-418.003751,-418.045909,31.805,-1692.986024023,-1702.8435629041,-1712.326478912,-1577.096406885
gdb_18762,C1CC23COC2CC13,3.8261,2.18818,1.69078,1.86,71.05,-0.2369,0.0698,0.3066,811.8747,0.15547,-347.75026,-347.74377,-347.742826,-347.780725,26.092,-1729.1305424231,-1741.056350968,-1751.13289049,-1608.1198243361
gdb_132348,Cc1cc(nc(n1)F)N,1.98842,1.82533,0.95761,4.7429,71.89,-0.2391,-0.0194,0.2197,1152.4431,0.113303,-458.17902,-458.171018,-458.170074,-458.211677,29.893,-1551.960906381,-1560.2710080681,-1568.5679320661,-1449.1033961551
gdb_112299,CCC1OC(=N)N2CC12,2.9532,1.33056,1.02117,4.2969,76.98,-0.254,0.03,0.284,1205.1233,0.160368,-419.204901,-419.196621,-419.195677,-419.238068,31.382,-1813.022848142,-1824.713340812,-1835.38224883,-1683.96432713
gdb_87448,CC12CC(O1)C21CC1O,2.596,1.50015,1.32036,2.2878,76.5,-0.2263,0.0696,0.2959,1061.3668,0.157184,-422.933268,-422.924722,-422.923778,-422.965986,33.392,-1803.4458057841,-1814.970008569,-1825.6389165871,-1674.465723397
gdb_53868,C#CCOC(=O)C(=O)N,4.19591,0.84113,0.70373,2.0094,66.11,-0.2542,-0.0498,0.2045,1495.0469,0.098122,-473.839844,-473.83038,-473.829436,-473.875599,32.686,-1460.2266206891,-1466.730751474,-1474.434679467,-1366.015556974
gdb_99775,CC(O)C(CO)C1CO1,2.0554,1.31325,0.864,3.6427,74.88,-0.2526,0.0636,0.3163,1362.4428,0.180414,-461.330746,-461.320557,-461.319612,-461.366264,37.355,-1915.8483554091,-1928.118038886,-1939.972311405,-1774.9983127781
gdb_93530,CC1OCC(=N)OC1C,2.83515,1.38212,1.0778,3.1291,77.01,-0.2522,0.022,0.2742,1176.9307,0.170978,-440.303076,-440.294145,-440.293201,-440.336587,33.875,-1886.556862798,-1898.7273998531,-1909.989303876,-1751.0808072431
gdb_86739,CN1CC([NH+]=C1)C([O-])=O,3.29665,1.2181,1.03169,10.234,73.91,-0.1987,-0.051,0.1478,1172.3359,0.135894,-455.167967,-455.159411,-455.158467,-455.201993,30.407,-1653.513197887,-1663.252765076,-1672.735681084,-1538.108645206
gdb_26043,NC(C#N)C1=CC=CN1,3.33573,1.14191,0.95959,5.4648,76.24,-0.2181,0.0065,0.2246,1213.7449,0.126531,-396.96414,-396.955733,-396.954789,-396.997938,30.851,-1650.357455126,-1659.302595921,-1668.192515924,-1541.699251704
gdb_13679,CC1CC1OCC=O,4.78336,0.98442,0.88833,2.7489,69.26,-0.2526,-0.0285,0.2241,1301.1347,0.150663,-384.921426,-384.912392,-384.911447,-384.956231,31.394,-1699.8628951541,-1710.1916932941,-1720.267605307,-1581.319542455
gdb_22175,CC1(C(=NO)CCO1)C,2.28381,1.44315,1.11151,0.9954,78.08,-0.2458,0.0057,0.2515,1181.1057,0.169102,-440.262162,-440.252687,-440.251743,-440.296126,35.798,-1860.8829595721,-1872.712131731,-1883.974035754,-1725.6911655941
gdb_6891,CC1C(CO)C1(C)O,2.8157,1.42635,1.26396,1.3281,71.51,-0.2408,0.0718,0.3125,1081.9697,0.174357,-386.120883,-386.111039,-386.110095,-386.155042,35.941,-1824.6813378531,-1836.2789591911,-1847.541490723,-1692.361652568
gdb_116713,COC=NC1CC2NC12,3.8387,0.89472,0.8566,2.5424,79.7,-0.2253,0.0276,0.2529,1432.5145,0.158889,-419.143945,-419.134891,-419.133947,-419.179052,32.365,-1774.772409538,-1785.977210242,-1796.64611826,-1646.931255986
gdb_31576,Cc1c(oc(n1)OC)N,3.29437,1.20063,0.89406,3.7194,72.79,-0.2065,0.032,0.2385,1287.7561,0.135366,-455.17423,-455.164951,-455.164007,-455.208441,33.03,-1657.4432867541,-1666.729164936,-1676.212080944,-1542.1548232381
gdb_79500,CC1C2C3OC2C13C=O,2.36613,1.78622,1.19949,2.1655,72.75,-0.2366,-0.0363,0.2003,1037.7153,0.134072,-421.738318,-421.730399,-421.729455,-421.770953,29.792,-1681.4555461481,-1691.596091588,-1701.079007596,-1565.794342286
gdb_63741,CC1(C=CC2(O1)CC2)C,3.17356,1.22703,1.19921,1.2038,86.46,-0.2088,0.0178,0.2266,1189.4408,0.180575,-387.092527,-387.0835,-387.082556,-387.125988,35.562,-2039.7154944641,-2052.715598417,-2064.570498445,-1898.086713164
gdb_81795,CC1C2CC2(O)C11CC1,2.04077,1.7748,1.28597,1.0925,82.92,-0.2352,0.0737,0.309,1106.2364,0.181391,-387.045932,-387.037032,-387.036088,-387.078844,35.262,-2010.476712609,-2023.5565102051,-2035.411410233,-1868.5034288681
gdb_119023,COCC1(CC#C)CN1,2.29544,1.11409,0.84357,2.4381,81.42,-0.2405,0.0527,0.2932,1423.8838,0.168701,-403.075135,-403.065044,-403.0641,-403.110698,36.397,-1880.1976865921,-1891.640940716,-1902.902844739,-1746.265303177
gdb_51483,O=COC1C2OCOC12,3.23414,1.31316,1.21212,3.943,61.16,-0.2483,-0.0015,0.2468,1035.8885,0.111929,-494.875896,-494.868131,-494.867187,-494.909119,27.4,-1494.7778937381,-1503.2367150581,-1511.5336390561,-1392.344579596
gdb_46739,O=C1CCC2C3OC3C12,2.78214,1.76766,1.41058,3.4834,70.37,-0.2321,-0.0187,0.2134,945.9101,0.137,-421.812183,-421.805201,-421.804257,-421.843729,27.688,-1727.8064984331,-1738.535019806,-1748.017935814,-1611.46193727
gdb_12737,CC1OC2CCC12C,2.58082,2.15395,1.7527,1.7048,74.36,-0.2351,0.0777,0.3128,898.2653,0.176551,-348.983916,-348.975829,-348.974885,-349.016078,31.115,-1875.4091654131,-1888.109947573,-1899.372479105,-1742.092368327
gdb_16800,NC1=CC(=O)C2CC12,3.6529,1.98957,1.40362,5.9141,69.95,-0.2155,-0.0175,0.198,858.617,0.12074,-362.692043,-362.68528,-362.684335,-362.722621,26.825,-1544.33729954,-1553.425512387,-1561.722436385,-1443.145825709
gdb_93304,OC1CNC(=O)C11CO1,2.2972,1.87089,1.14232,5.09,65.58,-0.2429,0.0093,0.2521,1031.5157,0.12457,-475.032946,-475.02473,-475.023786,-475.065898,30.382,-1581.057243693,-1590.121611198,-1599.011531201,-1471.716310479
gdb_46799,O=C1COC2CC(C2)O1,2.9023,1.67234,1.2995,4.187,68.04,-0.2516,0.0024,0.254,981.3938,0.13734,-458.968195,-458.961043,-458.960098,-458.999904,28.184,-1689.0295797781,-1699.650797112,-1709.133085611,-1572.5312789101
gdb_55900,CC(=O)CN1CC1C=O,3.83537,0.77734,0.71752,2.194,75.71,-0.2456,-0.0415,0.2041,1567.346,0.144008,-439.074656,-439.06493,-439.063986,-439.110783,33.798,-1743.563876932,-1753.458438844,-1763.534350857,-1623.100346693
gdb_89119,CC1OC1COCC=O,6.13232,0.55339,0.53106,3.742,74.25,-0.2584,-0.0293,0.2291,2033.4648,0.154833,-460.134323,-460.123982,-460.123037,-460.171771,34.697,-1792.9337750161,-1803.3309716371,-1813.9992521461,-1666.665786527
gdb_83160,CC1C2CCC(=O)OC12,2.77661,1.42298,1.20799,4.2758,75.0,-0.2538,0.0149,0.2686,1100.8393,0.160501,-423.05926,-423.051163,-423.050219,-423.092072,31.101,-1882.5069197121,-1894.3128740381,-1904.9817820561,-1753.585823171
gdb_8155,CC1CC2CC2(C)C1,3.70421,1.56537,1.32074,0.2647,81.51,-0.2495,0.082,0.3315,1049.5544,0.201234,-313.082578,-313.074355,-313.073411,-313.114711,32.571,-2073.65369122,-2088.0468651531,-2100.495388695,-1927.203758273
gdb_59651,CC(O)C1COC(C)C1,3.36767,0.94164,0.78088,1.6122,82.17,-0.2409,0.0692,0.3101,1527.2831,0.20468,-425.44095,-425.430735,-425.429791,-425.476613,37.658,-2121.335590094,-2135.3666913341,-2148.407583372,-1967.461598168
gdb_84599,CC1C=CC2CC12C#N,2.45485,1.59425,1.21571,4.2289,81.53,-0.2519,-0.0043,0.2476,1074.5664,0.14876,-364.832163,-364.82417,-364.823226,-364.864449,31.122,-1864.749042521,-1875.7323325481,-1885.808244561,-1742.3872975571
gdb_57007,CC(C#N)C1CN=CO1,2.58333,1.40515,1.1819,4.5148,71.59,-0.2612,0.0112,0.2724,1100.612,0.136793,-418.038725,-418.030207,-418.029263,-418.072624,30.429,-1709.088532472,-1718.8525725121,-1728.33548852,-1593.8603098201
gdb_108833,CCC1=CC(C)C2NC12,3.27401,1.10786,0.94018,1.4694,88.88,-0.2237,0.0207,0.2444,1364.2382,0.194964,-367.20568,-367.196585,-367.195641,-367.239596,34.869,-2098.449081846,-2112.2950679311,-2124.742963964,-1950.3682530081
gdb_50687,O=CC1CCCC1C=O,1.75806,1.61794,0.91729,4.3769,76.94,-0.2518,-0.0366,0.2152,1267.5601,0.158561,-423.055706,-423.046714,-423.04577,-423.091279,32.023,-1880.2767527261,-1891.5210864971,-1902.189994515,-1753.0882085341
gdb_34383,N#CC12CCC1CC=C2,2.5065,1.62163,1.29769,4.3486,81.06,-0.2626,-0.0028,0.2598,1039.5848,0.149866,-364.833902,-364.826359,-364.825415,-364.865908,29.562,-1865.840280672,-1877.1059497491,-1887.181861762,-1743.302833188
gdb_87670,OC1CC11NC(=O)C=C1,3.37083,1.26645,1.04325,5.7409,74.39,-0.2309,-0.0294,0.2016,1129.8467,0.124713,-437.908177,-437.900385,-437.899441,-437.940359,30.349,-1639.4394260351,-1648.770484865,-1657.660404868,-1529.871334563
gdb_103238,CCC1(O)C2C3CN3C12,2.60994,1.53266,1.18135,1.5341,78.21,-0.2207,0.0587,0.2794,1111.8174,0.169726,-403.042087,-403.033453,-403.032509,-403.075087,33.991,-1859.45976916,-1871.817303897,-1883.07920792,-1723.919080178
gdb_75419,CC1=CCOC(=O)C=C1,3.191,1.28423,1.01233,4.8907,78.96,-0.2457,-0.0627,0.183,1179.8652,0.136635,-421.871559,-421.863533,-421.862589,-421.904186,30.363,-1765.0654728171,-1775.1388747941,-1784.6217908021,-1649.399248883
gdb_49125,N=C1NC(=O)C(C=O)=C1,3.52934,1.25235,0.92435,3.7333,72.74,-0.2611,-0.1117,0.1494,1152.3809,0.089773,-452.804929,-452.797286,-452.796342,-452.837584,27.525,-1426.388825373,-1433.147097303,-1440.258029291,-1336.865881397
gdb_21334,c1c(nno1)CC#N,6.51217,1.32808,1.11064,0.8884,55.62,-0.2933,-0.0573,0.236,948.9942,0.072311,-393.568277,-393.561676,-393.560732,-393.600102,22.765,-1169.8072978721,-1175.441701183,-1181.36726867,-1095.52403747
gdb_101302,CCC(C)C1NC1C=O,2.90738,0.85954,0.76017,3.1924,84.14,-0.2475,-0.0264,0.2211,1591.9906,0.192158,-404.340481,-404.330071,-404.329127,-404.376622,37.479,-2046.3620697921,-2059.382254033,-2071.830150066,-1899.4214248071
gdb_36561,C#CC(CCC#N)C#C,2.66293,0.8664,0.68351,3.7209,81.23,-0.2775,0.011,0.2885,1564.8564,0.121243,-363.555803,-363.546036,-363.545092,-363.591144,34.724,-1691.6732751951,-1699.7662587681,-1708.656178771,-1584.5995319981
gdb_56453,OC(C#N)C(=O)N1CC1,2.38486,1.44588,1.00074,4.0513,67.11,-0.2857,-0.0321,0.2536,1149.9251,0.111624,-453.942492,-453.933755,-453.932811,-453.976724,30.73,-1512.3682260261,-1520.217108598,-1528.514032596,-1410.463901971
gdb_111640,CCC1C2CC=CCC12,2.42108,1.31302,1.21468,0.1909,89.93,-0.2325,0.0357,0.2681,1219.0996,0.207793,-351.163855,-351.155053,-351.154109,-351.197348,34.344,-2220.8076892651,-2235.7267157401,-2248.767607778,-2066.084050153
gdb_78065,CN1C2C(C=O)C2C1=O,2.21619,1.66827,1.4891,4.4789,70.59,-0.2376,-0.0444,0.1932,982.7002,0.122952,-437.878093,-437.869624,-437.86868,-437.911836,30.094,-1620.561445279,-1629.467680516,-1638.357600519,-1511.972895356
gdb_5065,Cc1c(c(c[nH]1)N)N,3.28389,1.9534,1.2443,1.9686,72.5,-0.1707,0.0586,0.2294,963.4187,0.143167,-360.070753,-360.061847,-360.060902,-360.103798,32.534,-1620.763503177,-1630.283442216,-1639.766358224,-1507.388942111
gdb_118641,CCCC(CCC)C#C,2.6943,0.71265,0.59133,0.4798,95.99,-0.2581,0.0538,0.3119,2013.3414,0.226125,-352.340918,-352.329227,-352.328283,-352.378388,42.097,-2331.573695418,-2346.4569538801,-2360.683837928,-2165.974697827
gdb_26708,c1(c(c([nH]c1N)O)O)O,2.3286,1.57911,0.94868,1.4237,64.39,-0.1673,0.045,0.2123,1151.1478,0.111751,-491.087388,-491.07787,-491.076926,-491.120967,34.831,-1466.615917327,-1473.9740878611,-1482.271011859,-1364.045806223
gdb_63955,CC1(O)CC2CCC1O2,2.68766,1.60527,1.45835,2.6392,76.21,-0.246,0.07,0.316,1022.0433,0.184234,-424.243813,-424.2358,-424.234856,-424.275774,32.886,-1997.9729682751,-2011.6087388451,-2023.463638873,-1855.146899803
gdb_14630,C(CNC=O)NC=O,5.80657,0.91366,0.8251,0.0005,63.16,-0.251,0.0205,0.2715,1315.175,0.130573,-417.108868,-417.099896,-417.098951,-417.144032,29.973,-1520.276094444,-1528.865437636,-1537.755357639,-1414.71276541
gdb_3878,c1(nnc(o1)N)N,7.43042,2.27762,1.75147,3.666,48.81,-0.2105,0.0315,0.242,658.8282,0.080574,-372.768039,-372.761951,-372.761007,-372.797595,22.526,-1050.06101042,-1056.01607083,-1061.942265826,-976.487462697
gdb_91206,CC1CC2CC(=O)C12O,2.16201,1.58611,1.4348,2.2117,75.65,-0.244,-0.0267,0.2173,1052.588,0.157829,-423.022506,-423.013702,-423.012758,-423.056041,33.439,-1859.4434539261,-1870.8057593891,-1881.4746674071,-1730.9760463921
gdb_12320,CC1=CCOCC1=O,3.18061,2.08505,1.31272,3.0065,68.45,-0.2345,-0.0526,0.182,913.6645,0.130467,-383.768567,-383.761025,-383.760081,-383.800457,27.675,-1604.2851168371,-1613.7730529171,-1622.663600429,-1497.283537175
gdb_15947,OCC12CCC1OC2,3.51851,1.74659,1.43286,2.4986,67.27,-0.2388,0.0588,0.2976,918.7502,0.153853,-384.89636,-384.888579,-384.887634,-384.928803,28.871,-1684.1337545601,-1695.2488214771,-1705.32473349,-1564.1082256031
gdb_86943,CC1CC(NC=O)C1O,3.83075,0.89697,0.81552,2.6721,77.9,-0.2454,0.0282,0.2737,1452.1378,0.170284,-440.302422,-440.292704,-440.29176,-440.337841,35.255,-1886.146471912,-1897.8231593841,-1909.0850634071,-1751.8677035291
gdb_62698,CC1(O)C2C3CN=C1N23,3.31765,1.69019,1.40865,2.2124,73.3,-0.2379,-0.0466,0.1913,946.0024,0.135233,-417.902978,-417.8954,-417.894455,-417.934442,30.163,-1623.9060682491,-1634.259966749,-1643.742255248,-1507.1498611821
gdb_63483,CC1(O)CC1(C)CC#C,3.10039,1.05182,0.92126,1.785,85.05,-0.2503,0.0593,0.3095,1353.706,0.178296,-387.048658,-387.038099,-387.037155,-387.083611,39.88,-2012.187302143,-2024.226062308,-2036.080962336,-1871.494764271
gdb_30695,COC(C)C1=CNC=N1,3.76716,1.04756,0.86854,2.4101,78.21,-0.216,0.0366,0.2526,1351.5749,0.159704,-419.238056,-419.228914,-419.22797,-419.272686,33.083,-1833.827909037,-1844.977488949,-1855.646396967,-1705.6874336921
gdb_16389,OC1C2CC(O2)C1=O,3.00866,2.52128,1.78209,3.3061,56.78,-0.2292,-0.0343,0.1949,744.8822,0.107842,-419.653205,-419.646821,-419.645877,-419.683718,24.687,-1395.5611907301,-1403.9980492351,-1411.702604737,-1300.8104692751
gdb_28158,Cc1cc2c([nH]1)ocn2,5.26583,1.2773,1.03459,3.4665,74.37,-0.196,0.0145,0.2105,1099.3441,0.114821,-416.846812,-416.839476,-416.838532,-416.878551,27.689,-1589.004017669,-1597.732667859,-1606.029591857,-1485.7913373491
gdb_120190,CCCC1C2CC1C2O,3.5488,0.84069,0.76679,1.6262,86.55,-0.2508,0.0724,0.3232,1601.9294,0.205843,-388.239962,-388.230616,-388.229672,-388.274475,35.882,-2131.8896639651,-2146.4666980351,-2159.507590073,-1977.5500603611
gdb_2090,CC1CC=CCO1,4.72979,2.4736,1.73387,1.073,65.75,-0.2415,0.0257,0.2671,750.24,0.149376,-309.730988,-309.72426,-309.723316,-309.761296,25.763,-1620.8852399231,-1631.7725210731,-1641.256692099,-1508.9031213281
gdb_66035,NC1(CCC1C#C)C#N,2.29302,1.38497,1.117,2.9768,79.49,-0.264,0.0105,0.2745,1147.4609,0.135469,-380.834746,-380.825769,-380.824824,-380.868197,33.814,-1717.765726924,-1727.242367842,-1736.724656341,-1602.512403912
gdb_67759,OC12C=CC3C(C13)C2=O,2.70665,1.99745,1.54453,2.874,68.64,-0.2271,-0.0159,0.2112,871.8986,0.112995,-420.612157,-420.605403,-420.604459,-420.642924,27.669,-1602.6310031131,-1611.7254910501,-1620.022415048,-1499.1685742111
gdb_14831,CCC1COC1=NC,2.83531,1.6328,1.10487,1.9476,74.67,-0.2469,0.032,0.2788,1120.5859,0.164763,-365.06483,-365.055845,-365.0549,-365.098933,31.432,-1777.579257295,-1788.82735612,-1799.496264138,-1651.857829145
gdb_47068,O=C1OCC2OCC2O1,3.23039,1.58094,1.317,4.3797,60.65,-0.2751,0.025,0.3001,950.2964,0.114051,-494.917808,-494.910853,-494.909909,-494.949759,25.928,-1521.0780509461,-1530.045154556,-1538.3420785541,-1417.8465453561
gdb_36416,C#CCC1OC2CC2O1,4.88671,0.99399,0.90382,1.4332,73.73,-0.2502,0.0516,0.3018,1283.778,0.134576,-421.766659,-421.758541,-421.757597,-421.799854,30.832,-1699.2397787171,-1709.255449866,-1718.738365874,-1583.929979895
gdb_71819,OC12CC3C4OC4C1C23,3.41004,1.63398,1.51601,0.9492,69.78,-0.244,0.0722,0.3162,910.9123,0.137278,-421.76564,-421.75907,-421.758125,-421.796139,27.898,-1698.6003470461,-1709.5874021271,-1719.069690626,-1581.59878396
gdb_30676,OCC(O)C1=NC=CN1,4.11869,0.99626,0.87335,3.7994,70.62,-0.2312,0.0176,0.2489,1304.315,0.137687,-455.176084,-455.167692,-455.166747,-455.20982,31.179,-1658.6066884401,-1668.449167105,-1677.931455604,-1543.020158149
gdb_44399,N=C1OC2C3CC12C=C3,3.71255,1.53304,1.50406,2.71,75.55,-0.2415,-0.017,0.2245,922.8869,0.125217,-400.624561,-400.618065,-400.617121,-400.655137,27.182,-1598.1436862541,-1608.288624257,-1617.17854426,-1487.823839
gdb_23434,COC1C2CC(=NO)C12,2.7195,1.23126,1.02616,1.292,76.75,-0.2258,0.0156,0.2414,1215.4323,0.146098,-438.996978,-438.988148,-438.987204,-439.030829,32.71,-1694.8202328301,-1705.2770428061,-1715.352954819,-1572.928492107
gdb_1710,C#CC1(COC1)O,4.36687,2.27267,1.91423,2.3075,55.53,-0.2539,0.0194,0.2733,690.8396,0.099614,-344.385369,-344.378213,-344.377269,-344.416638,25.613,-1268.0155939171,-1275.0794627301,-1282.191649736,-1183.122411343
gdb_89077,CC1CC1CCCC#N,5.19472,0.55065,0.52431,4.3488,87.99,-0.2759,0.0382,0.3141,2100.1716,0.193557,-367.226084,-367.215841,-367.214897,-367.26245,36.75,-2111.2527754821,-2124.3783812351,-2136.826277268,-1964.7093436941
gdb_120025,OCCC1C(O)CC1=O,2.56807,1.0235,0.80999,3.7883,72.52,-0.2432,-0.0225,0.2207,1424.6212,0.156905,-460.15805,-460.148229,-460.147285,-460.193587,35.228,-1807.8226810591,-1818.54618236,-1829.215090378,-1680.3555228711
gdb_948,c1ncnc(n1)N,6.31354,2.91643,1.99492,2.6127,53.66,-0.2547,-0.0356,0.2191,589.2643,0.081891,-335.683118,-335.677266,-335.676322,-335.713378,20.266,-1133.448171394,-1139.551951437,-1145.478146433,-1060.572413679
gdb_127397,CN1Cc2conc2C1,4.76809,1.22441,0.99867,3.3558,75.0,-0.2202,-0.0118,0.2084,1154.9144,0.137864,-417.986302,-417.978971,-417.978027,-418.018065,28.136,-1676.1926281651,-1686.701521388,-1696.184437396,-1559.624046289
gdb_81450,OC1C2CC3(CC3)C1O2,2.65389,1.69128,1.38195,1.8748,74.74,-0.244,0.0653,0.3093,1002.4534,0.160083,-422.984,-422.976354,-422.97541,-423.015788,30.89,-1835.2805923721,-1847.3695532571,-1858.038461275,-1705.716926615
gdb_101471,CC(CO)C1COCO1,3.3882,0.9552,0.79412,0.8907,74.54,-0.2535,0.0758,0.3292,1451.414,0.182064,-461.356114,-461.346357,-461.345412,-461.391481,34.965,-1931.7670037211,-1944.3077710861,-1956.1620436051,-1790.8222072311
gdb_89768,CC1NC2(CC2)C1C#N,2.26303,1.55459,1.06506,4.6361,80.35,-0.2287,0.0259,0.2546,1174.8376,0.159125,-382.051052,-382.042205,-382.041261,-382.084888,33.331,-1853.1570687641,-1864.4923913401,-1875.161299358,-1724.774374945
gdb_77822,CC1C2C(=O)OCC12O,2.41611,1.52976,1.31678,3.4935,68.33,-0.2577,0.0069,0.2646,1036.2428,0.135831,-458.992165,-458.98404,-458.983095,-459.024543,31.158,-1704.0709705081,-1714.081621585,-1723.563910084,-1587.992473161
gdb_32749,CCOc1c(cco1)C,3.02892,1.11525,0.84641,1.0819,79.99,-0.1968,0.0327,0.2295,1394.796,0.158005,-423.056762,-423.04732,-423.046376,-423.092207,33.645,-1880.9394022301,-1891.901356951,-1902.570264969,-1753.670536886
gdb_121999,CCCC(C)CCCO,4.58082,0.47859,0.45021,1.2819,93.96,-0.2614,0.0813,0.3427,2522.7792,0.249968,-390.701421,-390.689159,-390.688215,-390.74011,43.366,-2420.774099768,-2437.0755285701,-2452.488404628,-2242.3130502041
gdb_30881,COc1c(nc(o1)O)N,2.49136,1.43057,0.94873,2.4219,65.3,-0.1832,0.0396,0.2228,1187.5482,0.112484,-491.098072,-491.089339,-491.088395,-491.131681,31.46,-1473.320223483,-1481.1709885821,-1489.4679125801,-1370.768937649
gdb_32920,CCNc1cnc(o1)C,4.27711,0.87709,0.74884,2.6965,81.59,-0.1906,0.0259,0.2165,1552.3395,0.159253,-419.24675,-419.237306,-419.236362,-419.282208,33.503,-1839.283472283,-1850.243544477,-1860.912452495,-1711.6625743901
gdb_25487,N=COC1=CN=CC=N1,5.52754,1.01579,0.8581,2.8961,75.72,-0.2561,-0.0603,0.1958,1256.6885,0.102909,-432.91215,-432.904806,-432.903862,-432.945093,26.238,-1481.400029367,-1489.2344792321,-1496.938407225,-1385.32024385
gdb_22708,OCC12CC(C1)C2=NO,2.20211,1.48858,1.06131,1.625,76.47,-0.2426,0.0288,0.2713,1167.2707,0.147171,-438.978593,-438.969982,-438.969038,-439.012046,32.573,-1683.2834798651,-1693.8777143121,-1703.953626325,-1561.14199056
gdb_96990,CN=C1NC2COC12C,2.83309,1.35141,1.14173,3.1999,79.44,-0.2242,0.0202,0.2443,1165.3451,0.158261,-419.174455,-419.165384,-419.16444,-419.2083,33.256,-1793.917709128,-1805.1118421791,-1815.780750197,-1665.284639218
gdb_27862,NC1=NC(O)=CC(=N)O1,2.10143,1.88426,0.99372,5.3596,71.38,-0.2036,-0.0155,0.188,1098.6036,0.102333,-470.06621,-470.05848,-470.057535,-470.098272,29.793,-1441.398213144,-1448.989817026,-1456.69311751,-1344.509568526
gdb_104936,CCC1(CN1)C#CC#C,2.85769,0.86281,0.71644,2.2289,96.22,-0.235,-0.0153,0.2196,1594.1435,0.145486,-364.734788,-364.725115,-364.72417,-364.769634,35.583,-1803.645353646,-1813.5744285531,-1823.649713057,-1682.890031722
gdb_61412,CC(CC(C)=O)C(N)=O,3.14111,0.86157,0.77375,1.1528,75.71,-0.2433,-0.0113,0.232,1535.3458,0.167143,-440.351406,-440.340087,-440.339143,-440.390158,38.561,-1916.8843727681,-1927.556418331,-1938.818322354,-1784.697091882
gdb_44149,O=C1NC2C(C3CC3)C12,3.23229,1.22212,1.13508,3.7072,75.3,-0.2444,0.0052,0.2496,1142.3922,0.148546,-401.921411,-401.91358,-401.912636,-401.954883,30.076,-1784.07711299,-1795.161431966,-1805.237343979,-1662.203570028
gdb_75573,CC1=CCCCC=C1C,2.34686,1.42575,1.06814,0.1653,95.13,-0.2132,-0.0011,0.212,1265.7711,0.20673,-351.182937,-351.173673,-351.172729,-351.216262,36.259,-2232.781816003,-2247.4109333201,-2260.451825358,-2077.952755379
gdb_72011,CC12CC3OC1C(=O)C23,2.53627,1.98573,1.46483,3.4007,71.66,-0.2258,-0.0169,0.2089,929.3084,0.13639,-421.796564,-421.789453,-421.788509,-421.827866,28.549,-1718.0054353621,-1728.653008074,-1738.135924082,-1601.507762003
gdb_91502,OC1CC2NC11COC21,2.64028,1.82826,1.50627,2.3743,72.11,-0.2381,0.0336,0.2717,933.0044,0.149231,-438.943911,-438.93695,-438.936006,-438.974872,29.152,-1661.5202127271,-1673.149837024,-1683.225749037,-1537.8149709941
gdb_18871,CC1C2C3OCC1C23,3.17969,2.46018,2.09551,1.5581,69.66,-0.2237,0.0915,0.3152,758.851,0.156009,-347.77472,-347.768329,-347.767385,-347.804817,26.256,-1744.479412563,-1756.467344499,-1766.543884021,-1623.2377711641
gdb_87882,OC1CC11CC2COC12,3.10934,1.27996,1.25747,1.7142,75.53,-0.235,0.0651,0.3002,1100.5771,0.159125,-422.964238,-422.956149,-422.955205,-422.997143,31.288,-1822.8797595141,-1834.690733912,-1845.35964193,-1694.01702131
gdb_39771,C1CC11C2OC1C1NC21,3.02306,1.8359,1.48523,1.4891,74.48,-0.23,0.0761,0.3062,928.4462,0.149313,-401.850558,-401.843878,-401.842934,-401.881249,28.252,-1739.616217813,-1751.4227996481,-1761.498711661,-1615.9975723221
gdb_10272,CN=C(C#N)N(C)C,2.69895,1.83302,1.12141,2.9616,75.91,-0.2294,-0.0371,0.1924,1062.1225,0.140344,-360.050304,-360.040631,-360.039687,-360.08485,32.549,-1607.931571636,-1616.970211272,-1626.453754789,-1495.498901579
gdb_28377,Cc1ncc(c(=O)o1)O,3.3311,1.43003,1.00675,1.6948,69.48,-0.2359,-0.0573,0.1786,1102.9618,0.100982,-473.896749,-473.889044,-473.8881,-473.929046,28.557,-1495.9350203341,-1503.54293945,-1511.2468674431,-1399.554030497
gdb_14795,CCCOCCOC,12.64265,0.54795,0.53575,0.2111,77.41,-0.2495,0.0868,0.3363,2128.0888,0.197579,-387.32419,-387.313471,-387.312527,-387.361213,35.753,-1951.915690202,-1964.741346653,-1977.189870195,-1808.022228921
gdb_7435,CC(C)C(=O)N(C)C,3.09554,1.46375,1.17803,3.3552,76.85,-0.2338,0.0347,0.2685,1134.8218,0.186653,-366.299438,-366.289066,-366.288122,-366.334952,36.093,-1924.4552688531,-1936.610118183,-1948.46564572,-1786.24829413
gdb_20513,CC(=O)c1ccno1,4.9866,1.62587,1.23541,0.525,62.39,-0.2677,-0.0745,0.1933,909.7713,0.095072,-398.615411,-398.608347,-398.607403,-398.647287,24.816,-1359.9167970031,-1367.038396644,-1374.149956141,-1272.654767954
gdb_34258,N#CC12CC3CCC1N23,4.17246,1.3228,1.18914,5.102,76.74,-0.2581,0.0035,0.2616,1048.6225,0.139057,-380.859975,-380.853016,-380.852071,-380.89128,27.6,-1733.5971514851,-1744.3401055651,-1753.822394064,-1616.997194159
gdb_100995,CCC(C)C1(C)CCC1,2.58264,1.01876,0.93994,0.0405,95.42,-0.2741,0.0778,0.3518,1490.0939,0.251136,-353.560521,-353.549682,-353.548738,-353.595971,41.499,-2469.033934431,-2486.2289360491,-2501.641812107,-2288.7964068881
gdb_23095,C#CC1=CCCC1=NO,2.32317,1.61049,0.96235,1.2654,85.65,-0.2163,-0.0404,0.1759,1174.0437,0.123104,-400.693574,-400.684894,-400.68395,-400.728976,32.03,-1641.449964871,-1650.224423218,-1659.114343221,-1534.158476051
gdb_2081,C1COC(=O)CO1,4.88769,2.67785,1.83994,3.6199,50.34,-0.2559,0.006,0.2619,655.8257,0.103073,-381.616196,-381.610192,-381.609248,-381.646271,21.652,-1276.1857610971,-1283.971892769,-1291.084079775,-1190.287309105
gdb_51865,O=CNC1CCCC=C1,3.80376,0.94363,0.83614,3.7653,83.41,-0.2388,0.0127,0.2515,1411.6668,0.173041,-403.196515,-403.187896,-403.186952,-403.230835,32.318,-1956.364729012,-1968.731676384,-1979.993580407,-1821.65235191
gdb_95164,CC1CCC2CC2(C)C1,2.45868,1.36286,1.03064,0.2013,92.33,-0.2509,0.0805,0.3314,1305.8413,0.230617,-352.375231,-352.366072,-352.365128,-352.408393,36.999,-2353.105411735,-2369.5775229851,-2383.804407033,-2184.803105372
gdb_9471,OC1(CNC1=O)C=O,3.25995,1.7531,1.56526,4.3324,56.68,-0.2542,-0.0526,0.2016,837.2513,0.094379,-435.75696,-435.749508,-435.748564,-435.788835,26.748,-1312.064215681,-1318.941714321,-1326.053273818,-1224.545535451
gdb_33835,N#CC12CC1C1(CC1)N2,4.22101,1.1246,1.0257,4.9468,79.38,-0.2399,0.0086,0.2485,1177.8728,0.136578,-380.822674,-380.814956,-380.814012,-380.854832,30.28,-1710.190438276,-1720.4571130251,-1729.940029033,-1594.125746127
gdb_68378,OC12CC(C1)CC(=O)C2,2.7928,1.51936,1.18052,1.9584,74.48,-0.2407,-0.0199,0.2208,1070.3426,0.159732,-423.050143,-423.042297,-423.041353,-423.082521,31.59,-1876.7859201591,-1888.7493792441,-1899.418287262,-1747.592484712
gdb_29400,Cc1c[nH]c(n1)OC=O,4.61509,0.93554,0.78338,4.1365,70.71,-0.2214,-0.0135,0.2079,1383.6082,0.112407,-454.010946,-454.002437,-454.001493,-454.045209,29.781,-1555.3237271121,-1563.315681736,-1571.612605734,-1453.438855836
gdb_75136,CC1=CCC(C1=O)(C)C,2.49944,1.43461,1.1498,2.9836,85.38,-0.232,-0.0373,0.1947,1190.3335,0.180989,-387.149952,-387.140182,-387.139238,-387.184681,36.255,-2075.750198789,-2088.2840635551,-2100.138963583,-1934.9170989011
gdb_24300,C1C2NC2C2=NC=CN12,4.04011,1.64114,1.27248,4.2064,74.47,-0.212,0.0244,0.2364,953.5524,0.129264,-396.942277,-396.936058,-396.935114,-396.972796,25.276,-1636.638225859,-1646.956356346,-1655.846276349,-1525.922420426
gdb_129868,NC1=CC2=C(ON=N2)O1,3.41414,1.28598,0.93495,5.1586,73.86,-0.1921,-0.0688,0.1234,1127.5351,0.077424,-468.82305,-468.815355,-468.814411,-468.855321,28.226,-1289.1557446181,-1294.992205827,-1301.5101418101,-1205.769211153
gdb_84096,CC1=CC(O)C2NC12C,2.53856,1.54152,1.11828,3.0076,80.44,-0.2276,0.0124,0.24,1149.4377,0.170912,-403.139367,-403.130523,-403.129579,-403.172293,34.452,-1920.5038446801,-1932.729602527,-1943.99150655,-1784.9167200321
gdb_86055,CC1CC(C)=C(C)C1=O,2.22197,1.51015,0.95442,3.5755,87.72,-0.2289,-0.0317,0.1972,1290.1928,0.180915,-387.156578,-387.146499,-387.145555,-387.192289,36.199,-2079.9080734231,-2092.2480379081,-2104.102937936,-1939.6911873731
gdb_89576,OC1CC2(C1)CCC=C2,4.31307,0.99219,0.94244,1.4781,84.48,-0.233,0.0229,0.2559,1317.833,0.183568,-387.09101,-387.08265,-387.081706,-387.124017,33.146,-2038.763563311,-2052.1822157671,-2064.037115795,-1896.8498929251
gdb_46300,O=C1CCC11CCC=C1,3.00524,1.31906,1.20343,2.6514,82.14,-0.2274,-0.0192,0.2081,1123.3021,0.159814,-385.913854,-385.905731,-385.904787,-385.947201,30.906,-1927.9391988211,-1939.7294654221,-1950.39837344,-1799.609843267
gdb_67360,OC12C3CC1N3CC2=O,2.91885,1.96848,1.3666,1.0886,69.16,-0.2356,-0.0307,0.2049,912.6878,0.125194,-437.840858,-437.834043,-437.833099,-437.871802,27.68,-1597.1961476641,-1607.1402827871,-1616.03020279,-1486.8512000501
gdb_58246,CC(C)C(O)C1CN1C,2.81129,0.97047,0.89045,1.2958,86.01,-0.2248,0.0674,0.2922,1482.3208,0.214964,-405.517331,-405.506284,-405.50534,-405.553474,40.593,-2156.9944165281,-2171.391983024,-2185.025871067,-1996.684064789
gdb_132360,Cc1cc(nc(c1)F)N,1.93203,1.75299,0.92489,3.3542,76.66,-0.2127,-0.0086,0.2041,1199.7002,0.124691,-442.117278,-442.109032,-442.108088,-442.151252,30.97,-1661.821417047,-1670.8675867911,-1679.7575067941,-1553.4129622071
gdb_116023,COC1CCC=CC1=O,2.81145,1.3691,0.97995,3.4442,79.26,-0.2271,-0.0512,0.1759,1218.3329,0.159458,-423.052296,-423.043648,-423.042704,-423.085754,32.183,-1878.1369470361,-1889.5971439031,-1900.266051921,-1749.621221309
gdb_33745,N#CC12CN(C1)C1CC21,3.30083,1.5205,1.28882,3.1609,76.12,-0.2457,0.0161,0.2618,993.7957,0.138997,-380.813082,-380.806392,-380.805447,-380.844022,27.612,-1704.171371948,-1715.083125949,-1724.565414448,-1587.342373837
gdb_128470,COC(C)C1=NNC=C1,3.75975,1.05843,0.8611,1.2551,78.17,-0.2362,0.0255,0.2617,1352.0144,0.159705,-419.219973,-419.210814,-419.20987,-419.255014,33.044,-1822.48066379,-1833.6195760491,-1844.2884840671,-1694.598094644
gdb_102978,OCC(NCC=O)C=O,2.58361,0.80556,0.67022,1.9969,70.39,-0.2603,-0.0509,0.2094,1632.0166,0.144161,-476.209425,-476.199154,-476.19821,-476.246545,34.757,-1691.4567845901,-1701.008726588,-1711.084638601,-1571.360347116
gdb_60782,CN(C=O)C(C#C)C#N,2.22151,1.20794,0.9498,3.401,73.54,-0.2747,-0.0154,0.2593,1246.2423,0.110036,-416.791609,-416.78201,-416.781066,-416.826788,32.993,-1554.363638342,-1561.672235665,-1569.969159663,-1453.309588982
gdb_28292,c1cn2cc(oc2n1)N,5.39579,1.35572,1.08499,5.0915,70.27,-0.2002,0.0276,0.2277,1031.8322,0.103977,-432.898142,-432.891263,-432.890319,-432.929248,26.791,-1472.609883295,-1480.736124845,-1488.440052838,-1375.377363745
gdb_58410,CC(O)C(CC=O)C=O,2.07905,1.06994,0.75536,2.8536,73.31,-0.2556,-0.0365,0.2191,1479.6513,0.15448,-460.175518,-460.164792,-460.163847,-460.212832,36.698,-1818.7840082711,-1828.9396139271,-1839.607894436,-1692.431933576
gdb_60340,CC(C)OCC(C)(C)C,2.84117,0.81512,0.75689,0.9611,93.42,-0.2472,0.0776,0.3247,1740.4036,0.248042,-390.708086,-390.695999,-390.695055,-390.745558,44.703,-2424.956447253,-2441.36769013,-2456.780566188,-2245.731719236
gdb_58545,CC(O)C1(C)NCC1=O,2.29833,1.39487,1.16127,3.7408,75.43,-0.2349,-0.0207,0.2142,1170.4123,0.168153,-440.277887,-440.267807,-440.266863,-440.31281,37.028,-1870.7505385971,-1882.2000678111,-1893.461971834,-1736.1605257501
gdb_8217,CC(=O)CC1CCC1,5.05653,1.0665,0.96845,2.4479,75.55,-0.241,-0.0078,0.2332,1267.6588,0.175663,-349.021331,-349.012376,-349.011432,-349.056096,32.009,-1898.887414648,-1911.043518996,-1922.306050528,-1767.204023489
gdb_28436,Cc1ccc(nc1O)N,3.1255,1.38458,0.96595,1.8345,81.53,-0.1959,0.0007,0.1966,1187.1523,0.137791,-418.096716,-418.088429,-418.087485,-418.12928,32.116,-1745.4784068911,-1755.3874015101,-1764.8703175181,-1629.4124597241
gdb_107531,OCC12CC1OC2C#N,2.09274,1.60832,1.10676,4.5129,68.78,-0.2641,-0.0042,0.2599,1103.5665,0.123396,-437.838377,-437.829957,-437.829013,-437.872,30.685,-1595.6392978351,-1604.5762810131,-1613.466201016,-1486.975446832
gdb_124850,CC1(CC1)c2cnno2,3.64009,1.29227,1.03785,4.357,75.83,-0.254,-0.0329,0.2211,1141.1456,0.135528,-417.983217,-417.975219,-417.974275,-418.015981,30.253,-1674.2567629001,-1684.34710762,-1693.830023628,-1558.3163175331
gdb_60294,CC(O)CN=CNC=O,3.59604,0.72768,0.631,3.0682,79.48,-0.24,-0.0158,0.2242,1757.2656,0.157371,-456.370046,-456.35978,-456.358836,-456.406181,36.041,-1779.976969184,-1790.420601471,-1801.089509489,-1652.524871212
gdb_102166,CCC(CC#C)C(C)O,1.83333,1.1209,0.83287,2.015,88.1,-0.2529,0.0613,0.3142,1516.3581,0.202069,-388.264447,-388.252997,-388.252052,-388.301402,41.616,-2147.2542218301,-2160.5109769641,-2173.551241493,-1994.4469952041
gdb_99231,CC(=O)OCC(=O)NC,3.88677,0.85163,0.8453,2.9436,70.22,-0.2512,0.0174,0.2686,1469.392,0.144974,-476.289597,-476.278999,-476.278055,-476.327385,35.223,-1741.7654361381,-1751.112182693,-1761.188094706,-1622.088174676
gdb_35030,C#CC1C2CCC1CC2,2.9664,1.39443,1.36336,0.6936,86.71,-0.2515,0.0554,0.3069,1077.2887,0.185525,-349.949623,-349.941869,-349.940925,-349.9815,31.884,-2086.717801091,-2100.5173515101,-2112.372251538,-1944.351069207
gdb_132836,c1cnc(c(n1)C#N)F,3.06782,1.59505,1.04942,4.6373,67.43,-0.2934,-0.0987,0.1947,1003.0549,0.06727,-455.748407,-455.741809,-455.740865,-455.779828,23.983,-1282.432613192,-1288.069526539,-1293.994466517,-1205.541425386
gdb_114489,CCC1CC2CC(=O)N12,2.50532,1.59203,1.11478,3.4651,79.13,-0.2354,-0.0011,0.2343,1142.8347,0.171309,-403.148224,-403.139744,-403.138799,-403.181458,32.313,-1926.0616918931,-1938.5158630161,-1949.77713953,-1790.6678400171
gdb_103264,CCC1(O)C2OC(=O)C12,2.93716,1.25752,1.09568,4.1761,68.53,-0.2663,-0.0022,0.2641,1148.9787,0.133772,-458.95538,-458.946711,-458.945767,-458.988824,32.36,-1680.9880519431,-1690.657338124,-1700.140254132,-1565.5784791901
gdb_63772,CC1(C)CC2C1N2C=O,3.86097,1.01683,0.95691,3.7137,82.21,-0.2398,0.0043,0.244,1310.8593,0.169182,-403.131814,-403.122771,-403.121827,-403.165293,34.298,-1915.7642692031,-1927.8651527591,-1939.127056782,-1780.5241570321
gdb_37676,C1C2C3C4C5C(C5N23)C14,3.01111,2.42156,2.05648,1.621,75.67,-0.2185,0.085,0.3035,775.7477,0.15274,-364.773052,-364.767762,-364.766818,-364.802265,24.295,-1827.6563580221,-1840.3358048761,-1850.411716889,-1703.3662779011
gdb_114429,CCC1OC2C3CC1C23,3.74418,1.27518,1.14934,1.4349,81.17,-0.2243,0.0884,0.3127,1160.8466,0.18427,-387.066029,-387.058273,-387.057329,-387.098228,31.23,-2023.0877609821,-2036.885428874,-2048.740328902,-1880.667063324
gdb_61820,CC(CC=O)C1CC1C,2.84062,0.86766,0.72681,2.9266,87.04,-0.2458,-0.0186,0.2272,1617.8948,0.203041,-388.295479,-388.284847,-388.283903,-388.332022,38.394,-2166.7270811181,-2180.4971386141,-2193.538030652,-2013.661320784
gdb_127845,CN=C1C=CN=NN1C,2.7232,1.57736,1.01142,1.8491,82.31,-0.2215,-0.0673,0.1542,1148.4187,0.136345,-414.164831,-414.156344,-414.1554,-414.198129,30.747,-1627.346072587,-1637.128937897,-1646.611853905,-1511.38052686
gdb_85405,CC1CC(=O)NC(N)=N1,1.92052,1.76171,0.95199,2.6308,75.81,-0.236,-0.0023,0.2337,1214.6587,0.149482,-435.337244,-435.328753,-435.327809,-435.370178,32.732,-1747.465100385,-1758.134008403,-1768.2099204161,-1624.6377437431
gdb_91380,CC1CC2CC(C)OC12,2.78227,1.32749,1.09074,1.2577,85.42,-0.2418,0.0788,0.3206,1241.3316,0.206723,-388.300861,-388.291978,-388.291034,-388.334597,34.561,-2170.1043345561,-2184.9719052931,-2198.012797331,-2015.277156459
gdb_122860,COCCNC(=O)CO,4.057,0.63385,0.5733,4.8535,74.57,-0.2522,0.0246,0.2768,1933.573,0.169171,-477.439749,-477.429107,-477.428163,-477.477331,36.408,-1835.6445475921,-1846.740789239,-1858.002693262,-1702.467057504
gdb_112347,COC1CC(=O)C=C1N,2.56733,1.29496,0.89135,5.2485,78.44,-0.2196,-0.0151,0.2044,1277.3646,0.147836,-439.121989,-439.11315,-439.112206,-439.155687,33.023,-1773.2657604291,-1783.7169228241,-1793.792834837,-1651.278010829
gdb_99880,CC(CN)(C#N)N1CC1,1.94355,1.51336,1.19527,2.9896,79.73,-0.2464,0.0252,0.2716,1167.9389,0.170331,-399.304899,-399.295046,-399.294101,-399.339248,36.528,-1863.501554629,-1875.093528386,-1886.3548049,-1728.447185122
gdb_60107,CC(O)CC12CC1CC2,3.54811,0.95518,0.85742,1.5857,86.25,-0.2375,0.0672,0.3046,1461.6381,0.20502,-388.266915,-388.257292,-388.256348,-388.301506,36.89,-2148.802914042,-2163.206128119,-2176.247020157,-1994.51225614
gdb_52068,O=COCC1(CN1)C#C,2.69817,1.12504,0.88985,4.4878,72.74,-0.2634,0.0033,0.2667,1287.7596,0.121994,-437.834451,-437.825368,-437.824424,-437.869254,32.322,-1593.1756975011,-1601.696642212,-1610.586562215,-1485.252307118
gdb_42997,O=C1C2CC2NC1C#N,2.36172,1.6866,1.30879,5.4668,69.13,-0.2415,-0.0415,0.1999,989.8514,0.114037,-416.812731,-416.805271,-416.804327,-416.845006,28.24,-1567.61788344,-1576.2687225141,-1584.565646512,-1464.7415479441
gdb_23770,c1c(c(=O)ocn1)F,3.39784,2.41396,1.41131,2.6092,52.03,-0.2676,-0.076,0.1916,755.9081,0.060752,-458.606402,-458.600526,-458.599582,-458.636641,21.371,-1121.370505671,-1126.571300263,-1131.903871745,-1052.968887126
gdb_114833,CCC1OC2CCC1O2,3.17745,1.28266,1.2205,1.7186,76.76,-0.2455,0.0853,0.3308,1151.1294,0.184867,-424.245087,-424.237138,-424.236194,-424.277671,31.351,-1998.7724147411,-2012.4483458871,-2024.303245915,-1856.337284376
gdb_122268,CCCCC1(CN1)C=O,2.66888,0.84719,0.71691,2.885,83.72,-0.2468,-0.0234,0.2234,1674.9215,0.192398,-404.34263,-404.332298,-404.331354,-404.37877,37.061,-2047.7105866331,-2060.7797165761,-2073.227612609,-1900.7693141391
gdb_43734,N=C1CC2(CCOC2)O1,4.45166,1.06773,1.0313,2.5821,73.2,-0.2541,0.0253,0.2794,1199.5037,0.148786,-439.090819,-439.083017,-439.082073,-439.124055,29.644,-1753.7063048991,-1764.808194127,-1774.88410614,-1631.428646141
gdb_1187,CC(C)(CO)CO,4.34167,1.6366,1.63065,2.6199,63.41,-0.2604,0.0669,0.3272,871.3942,0.168887,-348.048844,-348.039503,-348.038559,-348.08189,33.492,-1683.32426795,-1694.3483460621,-1705.018509098,-1559.433283553
gdb_43980,O=C1CC23CC12CCC3,2.90338,1.59869,1.37782,3.4576,79.23,-0.2327,-0.0014,0.2313,1007.9119,0.161432,-385.891158,-385.883875,-385.88293,-385.922718,29.7,-1913.6972545571,-1926.014628718,-1936.682909227,-1784.24654042
gdb_132382,c1c(nc(nc1F)N)N,2.04598,1.82829,0.96626,3.2176,69.14,-0.2181,0.0041,0.2222,1110.937,0.102915,-474.240489,-474.232863,-474.231919,-474.272278,29.764,-1441.929085758,-1449.585950576,-1457.289878569,-1344.904271687
gdb_114010,CCN1CC1CNC=O,2.30704,1.119,0.83157,3.0146,80.67,-0.2275,0.0282,0.2557,1434.3669,0.181837,-420.401001,-420.390917,-420.389973,-420.437476,35.814,-1935.734743128,-1948.0703150501,-1959.925215078,-1795.381060116
gdb_23437,ON=C1CC2C=CCC12,3.38403,1.23736,1.07609,0.7497,80.59,-0.241,0.0073,0.2483,1153.7641,0.148582,-401.908839,-401.901095,-401.900151,-401.941327,30.285,-1776.188069842,-1787.3269821011,-1797.402894114,-1653.697058024
gdb_56928,CC(C#C)N1CC1C#N,2.14156,1.442,1.01551,3.1627,79.29,-0.2605,0.0092,0.2697,1200.7234,0.133694,-380.814231,-380.80493,-380.803985,-380.848544,33.889,-1704.892379789,-1714.1657077911,-1723.64799629,-1590.179969535
gdb_51366,O=CCC1C2C3OC3C12,4.20977,0.97118,0.90255,4.2211,72.12,-0.2348,-0.0173,0.2175,1285.7679,0.133903,-421.740397,-421.732419,-421.731475,-421.774533,29.663,-1682.760137359,-1692.8636597681,-1702.346575776,-1568.0408245061
gdb_79840,CN1C2C3CCC1C23C,2.53284,1.68014,1.43081,0.8224,85.52,-0.1912,0.0881,0.2794,1061.3332,0.195639,-367.182748,-367.174444,-367.1735,-367.21495,33.239,-2084.059045458,-2098.401391162,-2110.849287195,-1934.902666194
gdb_87122,CC1CC1(O)C(C)(C)O,2.4468,1.22177,1.1703,2.1662,81.71,-0.2451,0.0603,0.3054,1253.8641,0.201718,-425.421102,-425.410189,-425.409245,-425.455914,41.923,-2108.8807914621,-2122.47389142,-2135.514783458,-1954.472789377
gdb_21433,N=C1ON=C(O1)C#C,7.1345,1.43748,1.19642,2.4823,59.63,-0.2595,-0.0665,0.193,899.475,0.059464,-413.403604,-413.397192,-413.396248,-413.434307,23.325,-1078.74444681,-1083.608896578,-1088.94146806,-1010.494685443
gdb_51441,O=CCC1C2CC2C1=O,3.2232,1.08365,0.88743,4.5956,73.5,-0.2468,-0.0249,0.2219,1282.7805,0.134401,-421.821887,-421.81344,-421.812495,-421.856148,30.485,-1733.8958457691,-1743.705066457,-1753.187354956,-1619.254971541
gdb_69576,OC12CC1C1(CO1)C2=O,2.92648,1.50781,1.18471,2.8703,67.07,-0.2369,-0.0294,0.2075,1027.8718,0.110536,-457.714171,-457.706122,-457.705178,-457.746801,29.941,-1529.9698534761,-1538.2510897491,-1546.548013747,-1427.4204501691
gdb_40224,C1CC11OCCC11CO1,2.18041,2.01233,1.27318,1.3223,74.84,-0.2348,0.0745,0.3093,1032.7288,0.159389,-422.99237,-422.984531,-422.983587,-423.025156,30.949,-1840.5328427021,-1852.50069435,-1863.169602368,-1711.595430927
gdb_133206,CC1=NOC(=N)C=C1F,3.09019,1.40516,0.97175,2.7997,70.77,-0.2413,-0.0736,0.1677,1122.2074,0.099366,-477.958326,-477.950554,-477.94961,-477.990782,28.933,-1425.74437363,-1433.310249643,-1441.014177636,-1329.4982982281
gdb_131666,c1c([nH]nc1CO)CO,5.14066,0.8415,0.74155,2.468,72.4,-0.2282,0.0263,0.2545,1484.0273,0.136616,-455.150289,-455.141129,-455.140185,-455.185331,32.306,-1642.4200937851,-1651.780645538,-1661.263561546,-1527.6530902481
gdb_63394,CC1(O)CC(O)(C1)C=O,3.18769,1.14975,0.98376,3.1684,72.68,-0.2628,-0.0301,0.2327,1238.6967,0.156135,-460.167655,-460.158336,-460.157392,-460.201205,35.875,-1813.8499050041,-1824.8884158231,-1835.5573238411,-1685.135886433
gdb_127488,Cn1c(nc(n1)N)C#C,3.24403,1.3173,0.94327,2.1279,79.55,-0.211,-0.0267,0.1844,1183.9348,0.113382,-412.9878,-412.979244,-412.9783,-413.020917,31.383,-1516.600146722,-1524.562608423,-1532.859532421,-1413.891983638
gdb_73343,OC12CCC3C(C13)C2=O,2.54599,1.89872,1.49122,3.0335,71.22,-0.2413,-0.0013,0.24,929.2565,0.137054,-421.829794,-421.822539,-421.821595,-421.861169,29.153,-1738.8575594321,-1749.414770848,-1758.897686856,-1622.4056942301
gdb_73534,OC12CCN=C3OC1C23,2.66305,2.11797,1.39388,3.0626,68.43,-0.2304,-0.0299,0.2006,900.8066,0.124433,-437.7915,-437.784613,-437.783669,-437.822272,28.407,-1566.223558442,-1576.122512917,-1585.01243292,-1455.77067928
gdb_75001,NC1=NC2COC2CO1,3.1979,1.52248,1.22383,0.9672,69.79,-0.2257,0.049,0.2747,1025.6941,0.138621,-455.144746,-455.137232,-455.136288,-455.17689,28.972,-1638.941811398,-1649.335242965,-1658.818158973,-1522.356286779
gdb_126105,CCC#Cc1c[nH]nn1,6.81235,0.65951,0.6058,4.2917,84.91,-0.228,-0.0064,0.2216,1794.9948,0.125262,-396.910506,-396.901952,-396.901008,-396.945515,30.14,-1616.7016374201,-1625.5545343921,-1634.444454395,-1508.8033473971
gdb_86291,CC1(C=O)C(O)CC1O,1.77481,1.59309,1.21847,2.6428,72.11,-0.2448,-0.0248,0.22,1137.5713,0.155967,-460.156217,-460.146146,-460.145202,-460.191344,36.34,-1806.6724570621,-1817.239081113,-1827.907989131,-1678.948020184
gdb_117989,CC(C#N)C(O)CCO,3.49116,0.73194,0.68952,4.4652,75.96,-0.2741,0.0338,0.3079,1666.9355,0.168521,-440.292819,-440.281921,-440.280977,-440.329517,38.132,-1880.1205029851,-1891.0567298371,-1902.31863386,-1746.644318613
gdb_68357,CC12CC(C1)N=COC2,2.77214,1.72255,1.29719,2.5344,79.2,-0.2393,0.0292,0.2685,1030.5541,0.172818,-403.148182,-403.14024,-403.139295,-403.180537,31.314,-1926.0353365151,-1938.8271074801,-1950.088383994,-1790.0899042281
gdb_18581,CC1CC2OC=NC12,3.7319,2.07779,1.66173,1.5418,67.13,-0.2429,0.0186,0.2616,821.0848,0.144264,-363.870432,-363.863697,-363.862753,-363.901392,26.058,-1655.935382627,-1666.8182712141,-1676.301814731,-1541.612655462
gdb_133672,CC(C1CN1)C(F)(F)F,2.56327,1.22799,1.01374,1.431,60.91,-0.2542,0.0655,0.3198,1179.9292,0.132088,-549.496516,-549.487567,-549.486622,-549.530893,32.495,-1581.5868612891,-1591.0798174411,-1600.5621059401,-1466.716318767
gdb_121500,CCOC=NCC1CC1,3.27266,0.72491,0.63429,2.9546,86.75,-0.2403,0.0323,0.2726,1840.0206,0.192715,-404.330203,-404.319953,-404.319009,-404.36688,36.586,-2039.91253229,-2053.033117971,-2065.481014004,-1893.308232129
gdb_73179,CC12OCC1OC2C#N,2.47491,1.53371,1.40182,4.9926,68.81,-0.2686,-0.0069,0.2618,1006.1612,0.12336,-437.852946,-437.844895,-437.843951,-437.88571,29.69,-1604.781476456,-1613.9500104551,-1622.839930458,-1495.5785952221
gdb_61013,CC(C=O)C1CC2OC12,3.33637,1.09149,0.91782,2.9925,75.33,-0.2472,-0.0211,0.2261,1283.7657,0.157241,-422.995425,-422.986531,-422.985587,-423.029707,32.505,-1842.4498826971,-1853.75571235,-1864.424620368,-1714.451224386
gdb_47748,C1CC12COCOC2=O,2.58908,1.75879,1.17904,3.5308,68.54,-0.269,0.0049,0.2739,1032.6545,0.137412,-458.985758,-458.978178,-458.977234,-459.018164,28.86,-1700.050520345,-1710.4031638271,-1719.886079835,-1583.98959325
gdb_17572,CC12CC(O1)C1NC21,3.52445,2.42197,1.95146,3.0293,67.11,-0.2272,0.0772,0.3044,755.7309,0.14345,-363.797969,-363.791614,-363.79067,-363.827947,26.342,-1610.4641979601,-1621.585539967,-1631.069083484,-1495.525256957
gdb_122279,OCCCC1(CO1)C=O,2.71275,0.84942,0.71932,3.0637,73.11,-0.2585,-0.0377,0.2208,1585.5192,0.156097,-460.143359,-460.133306,-460.132361,-460.179488,35.056,-1798.6039463401,-1809.1818655531,-1819.8501460621,-1671.5082734801
gdb_12230,CN=C1NC(C)C1O,3.39476,1.54791,1.24828,2.5583,71.26,-0.2305,0.0274,0.2579,1034.4681,0.152532,-381.109581,-381.100448,-381.099504,-381.143507,32.387,-1657.05674121,-1667.32278845,-1677.399327972,-1537.601617934
gdb_13313,C#CCC1COCO1,5.76328,1.20017,1.05989,1.3286,66.12,-0.2538,0.0502,0.304,1084.5598,0.129966,-383.700328,-383.692463,-383.691519,-383.733518,28.071,-1561.4645301861,-1570.749780859,-1579.6403283711,-1455.2787122241
gdb_63584,CC1(C)CC11CCOC1,2.91346,1.22469,1.05477,1.5374,85.7,-0.2434,0.0828,0.3262,1265.6969,0.205744,-388.289622,-388.28024,-388.279296,-388.323921,36.027,-2163.0517609051,-2177.6062046511,-2190.647096689,-2008.5778703751
gdb_43998,N=C1CC23CC2(CO3)O1,3.64959,1.47916,1.4029,1.7277,68.68,-0.2453,0.0137,0.2589,953.2308,0.125124,-437.833969,-437.827116,-437.826172,-437.865215,27.58,-1592.8732381631,-1602.7935279441,-1611.683447947,-1482.717798267
gdb_50097,O=CC1OC1CC1CC1,4.03312,0.77249,0.72376,2.76,77.5,-0.2594,-0.0402,0.2192,1588.1996,0.15729,-422.99628,-422.987159,-422.986215,-423.031543,32.86,-1842.9864028921,-1854.149788002,-1864.81869602,-1715.60333091
gdb_54275,[NH3+]C1(CCOC1)C([O-])=O,2.94982,1.28265,1.14272,4.1033,66.87,-0.2573,0.0135,0.2708,1115.6645,0.149534,-476.258467,-476.250108,-476.249163,-476.291861,31.365,-1722.2310809681,-1732.9828201741,-1743.0581046781,-1599.79654496
gdb_86733,CC1CN(C=C1)C(N)=O,3.80134,1.06057,0.86468,3.1794,81.13,-0.2025,0.0112,0.2137,1344.3532,0.160445,-419.262546,-419.253535,-419.252591,-419.296785,33.575,-1849.195604447,-1860.4273880381,-1871.096296056,-1720.8097730831
gdb_98796,CCC(=O)C1CCC1=O,2.88003,1.12924,0.89784,2.164,77.8,-0.2445,-0.0384,0.206,1342.5931,0.156603,-423.063559,-423.053967,-423.053023,-423.099315,33.984,-1885.2045809031,-1896.072409274,-1906.741317292,-1758.130870858
gdb_73004,CC12CCC1C21CCC1,2.62327,1.46414,1.16696,0.2109,90.13,-0.2324,0.09,0.3224,1185.7101,0.206249,-351.122431,-351.113635,-351.11269,-351.155593,34.654,-2194.813756449,-2209.7365479781,-2222.776812507,-2039.8824118581
gdb_7598,CC(O)C1(O)CC1C,2.73001,1.62341,1.42257,2.0701,71.03,-0.2508,0.0628,0.3137,1017.6323,0.174497,-386.129194,-386.119728,-386.118784,-386.162746,35.606,-1829.896565152,-1841.731384892,-1852.993916424,-1697.195981904
gdb_123545,C1C2CC1C1=C2ON=N1,2.84373,1.55897,1.18927,4.1036,79.42,-0.2249,-0.06,0.1648,1019.1788,0.114113,-416.781964,-416.774963,-416.774018,-416.813752,26.852,-1548.3113140371,-1557.2501797421,-1565.5464762311,-1445.1293816581
gdb_92481,CC1OC2CNC1CO2,2.56017,1.68642,1.65867,2.0277,73.26,-0.2217,0.0671,0.2888,967.4318,0.174223,-440.286561,-440.278962,-440.278017,-440.318494,30.372,-1876.1935516631,-1889.199930706,-1900.46120722,-1739.7272869061
gdb_72007,OC12CC3NC1(C=O)C23,2.75994,1.65021,1.20585,3.2274,71.13,-0.2246,-0.0241,0.2005,1010.0079,0.123934,-437.813603,-437.806075,-437.80513,-437.845492,29.398,-1580.093389869,-1589.5901110751,-1598.479403569,-1470.34143826
gdb_111588,OCC1C2CC3OC1C23,3.23093,1.39542,1.28096,2.2125,73.5,-0.2406,0.0568,0.2973,1050.9311,0.160655,-422.966507,-422.958955,-422.95801,-422.998916,29.733,-1824.303577435,-1836.4515241661,-1847.119804675,-1695.1295947671
gdb_19396,CC1C2CC2C11CO1,2.98342,2.15879,1.58638,1.7179,71.28,-0.249,0.0818,0.3308,871.6084,0.153491,-347.753041,-347.745705,-347.744761,-347.784261,28.767,-1730.875644952,-1742.2705808831,-1752.347120405,-1610.3386961601
gdb_29200,CC1=COC(=N)N=C1O,3.16442,1.44445,0.99786,4.1458,73.65,-0.2258,-0.0469,0.1789,1124.4451,0.113437,-453.995757,-453.98792,-453.986975,-454.0283,29.415,-1545.7924929111,-1554.206133583,-1562.502430072,-1442.828306155
gdb_130303,C1Oc2c(noc2O1)N,3.41257,1.61687,1.1097,3.3094,60.7,-0.2067,0.0118,0.2185,994.1714,0.090626,-489.827488,-489.820416,-489.819472,-489.85901,26.543,-1303.868948141,-1310.9849002011,-1318.095832189,-1213.379012796
gdb_94230,CC1(CC=O)OCC1O,3.23765,0.99867,0.91849,4.4234,72.18,-0.2437,-0.0207,0.223,1318.9939,0.155515,-460.150338,-460.140306,-460.139361,-460.186184,35.312,-1802.9833316511,-1813.5744285531,-1824.2427090621,-1675.7100737441
gdb_19842,C1C2OCC3CN3C12,3.35397,2.54212,1.81403,1.3387,66.63,-0.2184,0.0828,0.3012,762.9066,0.144767,-363.802762,-363.796624,-363.795679,-363.832594,25.515,-1613.471848597,-1624.729360057,-1634.212276065,-1498.44129128
gdb_56762,CC(C#N)C12CC1CC2,2.81369,1.2853,1.03862,3.7869,82.73,-0.2633,0.0363,0.2996,1215.8364,0.171212,-366.006166,-365.997307,-365.996362,-366.039921,33.436,-1973.594871134,-1985.811843855,-1997.073120369,-1838.783975119
gdb_77882,CC1N2C(C)C(=O)C12C,2.04933,1.64754,1.27857,1.9734,80.32,-0.2308,-0.0198,0.2111,1127.1361,0.168822,-403.132307,-403.122695,-403.121751,-403.166325,35.463,-1916.0736311401,-1927.8174620751,-1939.079366098,-1781.17174632
gdb_132227,FC1=NC(=N)N=C(F)O1,2.01933,1.99945,1.00467,2.8807,52.73,-0.2821,-0.046,0.2361,1004.2987,0.053918,-554.019864,-554.01336,-554.012416,-554.05146,23.492,-1082.862788377,-1087.6688798081,-1093.0008237811,-1012.342071939
gdb_1045,CNc1ccco1,7.31556,2.06921,1.66088,1.5031,60.74,-0.1783,0.0405,0.2189,737.9509,0.114677,-324.594534,-324.587887,-324.586943,-324.625443,24.03,-1386.997575407,-1395.2693990451,-1402.974582056,-1295.14092546
gdb_59833,CC(C)CC#CC1CN1,5.04225,0.56606,0.53317,1.8756,94.38,-0.2281,0.0376,0.2657,2138.3995,0.192869,-367.168457,-367.157831,-367.156887,-367.207619,37.801,-2075.091314339,-2087.9765841451,-2100.424480178,-1930.3023977151
gdb_125181,Cc1c2c(n[nH]1)COC2,3.2282,1.49844,1.04359,3.4952,75.47,-0.2275,0.0154,0.2429,1114.612,0.138191,-418.024199,-418.016091,-418.015146,-418.05829,28.998,-1699.9733367381,-1709.9946554681,-1719.4769439671,-1584.865595814
gdb_58626,CC(O)C1(CC1)C(C)O,2.24318,1.2904,1.03502,0.6317,81.02,-0.2619,0.0672,0.3291,1285.9052,0.203293,-425.411868,-425.401283,-425.400339,-425.446835,40.528,-2103.0863733561,-2116.8852962661,-2129.926188304,-1948.7756351661
gdb_25123,c1coc(=O)ncc1=O,3.15284,1.5085,1.14517,2.9199,65.09,-0.2702,-0.106,0.1641,990.0381,0.077715,-472.659444,-472.652424,-472.65148,-472.69141,25.539,-1347.3666170031,-1353.627274296,-1360.145210279,-1264.1488834591
gdb_1777,CC1CC1(C)C=O,3.87991,2.13336,1.7284,2.7741,65.58,-0.2468,-0.0195,0.2272,798.3756,0.146188,-309.728493,-309.720367,-309.719423,-309.760551,28.993,-1619.3196049681,-1629.3296285361,-1638.813799562,-1508.4356271231
gdb_112511,CCC1CC(C#C)C1O,2.17771,1.20475,1.11452,1.3191,83.96,-0.2495,0.0375,0.287,1273.9262,0.180945,-387.050742,-387.040969,-387.040025,-387.085257,36.977,-2013.4950308991,-2026.0270131381,-2037.881913166,-1872.5276440851
gdb_24039,c1ccnc(c1)CC#N,4.49982,1.07599,0.87298,3.4707,77.81,-0.2693,-0.0388,0.2305,1241.943,0.115196,-379.748948,-379.741527,-379.740583,-379.782159,27.264,-1664.269329656,-1672.94526909,-1681.242193088,-1562.236366256
gdb_74555,CC1=CC2C(C1)C2(C)O,3.53076,1.117,1.09161,1.3133,85.13,-0.2094,0.0249,0.2342,1237.9152,0.18143,-387.097176,-387.088077,-387.087133,-387.130209,35.721,-2042.6327838051,-2055.5877071101,-2067.442607138,-1900.7354286531
gdb_19416,C1CC11C=CC2CC12,4.02565,1.97528,1.61463,0.2394,77.76,-0.2137,0.0223,0.236,850.1139,0.155635,-310.652374,-310.645811,-310.644866,-310.682678,27.238,-1804.382049212,-1816.262677109,-1826.338589122,-1683.5263258481
gdb_112270,CCC1OC(=O)C1NC,2.36642,1.1814,0.86194,3.297,76.11,-0.229,0.0062,0.2352,1400.4792,0.170224,-440.305262,-440.295435,-440.294491,-440.340696,34.817,-1887.9285974721,-1899.536886463,-1910.798790486,-1753.659241724
gdb_89825,CC1CC2(CC2)OC1=O,3.12721,1.29536,1.02313,4.0663,76.09,-0.2607,0.0143,0.275,1203.5109,0.159247,-423.06899,-423.060649,-423.059705,-423.101972,32.075,-1888.6125822821,-1900.2654244121,-1910.93433243,-1759.7981622711
gdb_65223,CC1(CC1)C1CCC1=O,2.57653,1.40518,1.05864,2.5961,82.55,-0.2399,-0.0201,0.2198,1209.0813,0.181153,-387.092288,-387.083136,-387.082192,-387.126444,34.816,-2039.5655198131,-2052.4871851411,-2064.342085169,-1898.3728572681
gdb_94680,CC1CCC2(O)CC12O,2.41205,1.60556,1.18477,2.2416,77.5,-0.2305,0.0623,0.2929,1121.168,0.181893,-424.227896,-424.218823,-424.217879,-424.260741,36.128,-1987.9849075221,-2000.9555185521,-2012.81041858,-1845.7135570061
gdb_79068,CC1C2C3N2C=NC13C,2.19366,2.06504,1.69867,1.8615,77.68,-0.2404,-0.0047,0.2357,940.8524,0.159803,-382.037938,-382.03021,-382.029266,-382.069543,30.986,-1844.927915738,-1856.9654208851,-1867.634328903,-1715.1452493401
gdb_108800,CC1N=C(CO)OC1=O,3.26312,1.15934,0.89857,1.3064,66.51,-0.2807,-0.0307,0.25,1253.6043,0.12318,-475.075728,-475.066922,-475.065977,-475.109689,31.108,-1607.9033337311,-1616.597470926,-1625.48676342,-1499.195557098
gdb_74849,CC1=CC2CC2C11CC1,2.3859,1.78686,1.21789,0.2617,89.06,-0.2074,0.0271,0.2345,1100.8422,0.183464,-349.94764,-349.939517,-349.938572,-349.979806,33.058,-2085.473450744,-2099.0414503421,-2110.895722861,-1943.2880689611
gdb_45244,O=C1OC2CN3CC2C13,3.53937,1.71866,1.54859,4.5699,67.19,-0.2517,-0.0107,0.241,875.9941,0.128437,-437.881973,-437.876133,-437.875189,-437.912089,24.487,-1622.9961801991,-1633.552136597,-1642.4420566,-1512.131655133
gdb_23257,ON=C1CN2CC2C1=O,3.13959,1.45281,1.10649,2.1892,70.95,-0.2374,-0.0723,0.1651,1056.4836,0.112831,-453.887512,-453.87998,-453.879036,-453.919742,28.596,-1477.867781206,-1486.472812123,-1494.769736121,-1374.707184133
gdb_51612,N=COC1CC2(CN2)C1,6.50491,0.71996,0.70529,4.0209,80.0,-0.248,0.0227,0.2707,1612.3895,0.159089,-419.161586,-419.152792,-419.151848,-419.196425,32.294,-1785.842295807,-1797.210248851,-1807.879156869,-1657.832969843
gdb_76142,CC1C(C(N)=O)C1(C)O,2.21901,1.25703,1.11694,2.8202,77.47,-0.2422,0.025,0.2672,1228.609,0.16879,-440.314201,-440.303961,-440.303017,-440.348757,38.395,-1893.5379004231,-1904.8870281971,-1916.1489322201,-1758.717591773
gdb_104209,CC1(CO)OCC11CN1,2.63945,1.2728,1.2257,1.939,74.51,-0.248,0.0543,0.3023,1147.9521,0.17003,-440.234658,-440.225518,-440.224574,-440.268327,34.667,-1843.6239520361,-1855.6633397101,-1866.925243733,-1708.247042903
gdb_11642,CC1N2CC1(C2)C#N,3.27558,1.86521,1.46578,2.4155,69.91,-0.2576,0.0152,0.2728,887.9128,0.131761,-342.720576,-342.713444,-342.7125,-342.751908,27.04,-1549.971075342,-1559.716290112,-1568.606837624,-1442.515179164
gdb_112921,CC1CC=CC(CO)C1,3.14275,0.9918,0.79589,1.3662,88.08,-0.233,0.0319,0.2649,1496.9571,0.206508,-388.310842,-388.301333,-388.300389,-388.344946,36.431,-2176.367501885,-2190.8422519881,-2203.883144026,-2021.7712471001
gdb_692,OC1CC2NC12,6.47529,3.78861,3.09072,2.6703,49.06,-0.2377,0.0756,0.3133,471.5514,0.109636,-286.438448,-286.433283,-286.432339,-286.466745,19.981,-1192.900256581,-1201.212868304,-1208.325682819,-1108.531671531
gdb_51523,O=CCC1CC(N1)C#N,4.33927,0.8546,0.75729,5.5688,74.42,-0.2543,-0.0478,0.2065,1441.0875,0.135663,-418.001968,-417.993124,-417.99218,-418.036626,31.167,-1686.023184159,-1695.5826562651,-1705.065572273,-1571.271240838
gdb_33188,CCCCc1ncco1,5.33786,0.68474,0.65171,1.4179,81.9,-0.2351,0.0092,0.2443,1778.4793,0.171615,-403.195347,-403.186231,-403.185287,-403.230722,32.66,-1955.6317985001,-1967.6868738991,-1978.948777922,-1821.5814433931
gdb_71971,CC12CC3OC1(C#N)C23,2.76129,1.72826,1.24093,4.9126,74.13,-0.2506,-0.0053,0.2454,999.7627,0.123966,-400.696959,-400.689406,-400.688462,-400.728815,29.191,-1643.5740828361,-1653.0557438261,-1661.945663829,-1534.057447102
gdb_10839,CC1OCC(=O)CO1,4.63991,1.56993,1.23291,2.1722,61.27,-0.2377,-0.0317,0.206,956.9103,0.129657,-420.893566,-420.885974,-420.885029,-420.925646,27.848,-1546.0472615651,-1555.503194686,-1564.393114689,-1438.908884941
gdb_7319,CCN=C(C(=O)C)N,3.82558,1.23593,1.02094,1.974,72.6,-0.2363,-0.049,0.1873,1187.9419,0.151767,-381.154995,-381.145367,-381.144423,-381.189853,33.876,-1685.554434936,-1695.509865221,-1705.586404743,-1566.684150048
gdb_85174,CC1NC(=O)C1N1CC1,2.22011,1.67508,1.1327,2.6542,76.2,-0.2202,0.0283,0.2485,1121.4805,0.159212,-419.195671,-419.186779,-419.185835,-419.229585,32.853,-1807.230940072,-1818.537397234,-1829.206305252,-1678.641168283
gdb_43517,N=C1NC(=O)NC1C#C,2.54834,1.48164,1.04785,0.9906,70.11,-0.2619,-0.0036,0.2584,1096.8384,0.101774,-432.887902,-432.879882,-432.878938,-432.92085,29.899,-1466.184191135,-1473.594444916,-1481.298372909,-1370.107543163
gdb_72947,OC12COC1C1COC21,2.75238,1.78466,1.51528,1.5893,66.52,-0.2408,0.0467,0.2875,920.2213,0.136158,-458.886714,-458.879441,-458.878497,-458.918205,28.696,-1637.8995189491,-1648.444807694,-1657.927723702,-1521.264421119
gdb_101018,CCC(C)C1(CO)CC1,2.50663,0.95308,0.92988,1.483,88.79,-0.2511,0.0759,0.327,1494.3235,0.227298,-389.480032,-389.468982,-389.468037,-389.516017,41.109,-2282.1931296811,-2297.4779939031,-2311.704250442,-2115.406257553
gdb_105002,CCC1(CN1)C(O)C#C,2.41858,1.27323,1.02067,1.8232,80.45,-0.2416,0.0341,0.2757,1257.6656,0.168371,-403.080989,-403.070797,-403.069852,-403.116472,37.654,-1883.871124278,-1895.2509999931,-1906.5122765071,-1749.888540143
gdb_130534,c1cc-2cnnoc2c1,4.00119,1.67965,1.18303,2.9164,78.9,-0.2142,-0.1036,0.1106,938.8504,0.089786,-415.577706,-415.571266,-415.570322,-415.608323,25.344,-1420.480200629,-1427.993993395,-1435.104925383,-1329.934416983
gdb_46303,O=C1CNC11CCC=C1,3.07574,1.32463,1.21616,2.5892,79.24,-0.2307,-0.0258,0.2049,1099.3178,0.148617,-401.954918,-401.947019,-401.946075,-401.98777,30.116,-1805.103057053,-1816.1447054171,-1826.22061743,-1682.840458511
gdb_83243,CC1C2OCC(C)=CC12,2.84461,1.31545,1.17612,1.2305,85.52,-0.2217,0.0192,0.241,1184.568,0.182655,-387.087335,-387.078487,-387.077543,-387.120596,33.921,-2036.457467736,-2049.5698958,-2061.424795828,-1894.703184636
gdb_83950,CC1C2COCC1C2O,2.20402,1.64918,1.38826,1.3411,77.53,-0.2412,0.0775,0.3187,1065.0129,0.183744,-424.209024,-424.200521,-424.199577,-424.242027,33.11,-1976.1425576741,-1989.470848834,-2001.325748862,-1833.97035358
gdb_34831,N#CC1C2OC1C21OC1,5.24213,1.10481,1.0215,4.3234,67.32,-0.2793,0.0112,0.2905,1116.4968,0.100018,-436.586458,-436.579282,-436.578338,-436.618204,27.133,-1437.900477978,-1445.840976864,-1453.544904857,-1341.429754354
gdb_90340,CC1OC2=NCCC12O,2.49487,1.59843,1.43577,3.0773,71.94,-0.2424,0.0035,0.246,1014.403,0.147469,-439.060481,-439.052248,-439.051304,-439.092884,31.757,-1734.668936857,-1745.5003697061,-1755.576281719,-1611.8685631021
gdb_30821,CCc1c(nc(o1)C)N,2.30615,1.35693,0.90669,1.4468,80.76,-0.1886,0.0182,0.2068,1328.6675,0.158994,-419.260325,-419.250586,-419.249641,-419.295479,34.783,-1847.801906958,-1858.576863997,-1869.245144506,-1719.9902463291
gdb_51009,O=CNC1(CC1)C1OC1,2.81933,1.25739,1.01008,2.7633,73.45,-0.2409,0.0232,0.264,1196.1827,0.14716,-439.067431,-439.058819,-439.057875,-439.101512,31.924,-1739.030124407,-1749.6237313451,-1759.699643358,-1617.282710754
gdb_107928,OCC12CC3C(O)C1N23,4.01567,1.1467,1.12658,2.5927,71.13,-0.2511,0.0578,0.3089,1134.2243,0.148273,-439.018723,-439.010683,-439.009739,-439.05132,31.05,-1708.4654160351,-1719.417958121,-1729.4938701341,-1585.786779026
gdb_109881,COC1C(O)C2OC12C,2.39601,1.55421,1.1104,2.4224,71.78,-0.2351,0.0771,0.3122,1147.5116,0.156867,-460.11429,-460.105038,-460.104093,-460.148049,34.245,-1780.3628872191,-1791.443441141,-1802.11172165,-1651.7800180291
gdb_77326,CN1C(CCC1=O)C#C,2.44272,1.45452,1.11732,3.3483,78.31,-0.2413,0.0262,0.2675,1138.6339,0.147543,-401.963997,-401.955054,-401.95411,-401.997833,32.857,-1810.800211264,-1821.1867402321,-1831.262652245,-1689.1550815781
gdb_38735,C1C2CC3OC1C1C2C31,2.3836,2.37174,2.35212,1.5794,75.22,-0.2372,0.0838,0.321,799.8623,0.165023,-385.909383,-385.903946,-385.903002,-385.938738,25.155,-1925.133606082,-1938.6093618571,-1949.278269875,-1794.2992346
gdb_36113,N#CCC12NC1C1NC21,3.78635,1.14454,1.04369,5.5185,72.71,-0.2168,0.0215,0.2384,1148.6722,0.124413,-396.82434,-396.816736,-396.815791,-396.856979,29.209,-1562.631696926,-1572.080727448,-1580.970019942,-1453.246210573
gdb_115742,OCC1OCC1C1CC1,2.93257,1.03007,0.82851,2.7826,78.48,-0.2447,0.0711,0.3158,1422.4989,0.182743,-424.184932,-424.175763,-424.174819,-424.219808,33.886,-1961.0246108461,-1973.9349810121,-1985.78988104,-1820.027731109
gdb_95582,CC1COC=NCC1C,2.2624,1.55744,1.12218,2.277,82.44,-0.2397,0.0157,0.2553,1181.3694,0.195082,-404.359749,-404.350476,-404.349532,-404.393689,35.061,-2058.4529132041,-2072.186575178,-2084.634471211,-1910.13112091
gdb_93106,CC1OC=NCC11CC1,2.32848,1.82353,1.19917,2.3373,79.04,-0.2426,0.0303,0.2728,1079.5681,0.172371,-403.153973,-403.14578,-403.144836,-403.186513,32.133,-1929.669241134,-1942.30350734,-1953.565411363,-1793.839898012
gdb_123201,CCOCCOCC#C,4.51425,0.6305,0.57658,1.1029,82.53,-0.244,0.0288,0.2728,1941.5643,0.178776,-424.168749,-424.157769,-424.156825,-424.206753,37.944,-1950.869632699,-1962.6435840661,-1974.498484094,-1811.835601114
gdb_120109,OCCN1C2C3OC3C12,4.18969,1.04945,0.97891,3.3365,71.87,-0.2276,0.0373,0.2649,1233.8275,0.146577,-438.964616,-438.956601,-438.955657,-438.997845,30.843,-1674.512786572,-1685.481016383,-1695.556928396,-1552.230735251
gdb_29309,Cc1c(c[nH]c1C#N)N,3.23089,1.27861,0.92243,5.08,82.17,-0.2005,-0.0143,0.1862,1203.5521,0.125544,-396.987301,-396.978354,-396.977409,-397.020781,32.672,-1664.891191075,-1673.4974770101,-1682.386769504,-1556.033439791
gdb_84370,CC1C=CC(C)(O)C1O,2.59269,1.40927,1.1847,2.6243,79.51,-0.2413,0.0204,0.2617,1157.4947,0.180737,-424.240951,-424.231222,-424.230278,-424.274793,37.451,-1996.1770375171,-2008.7360026431,-2020.590902671,-1854.5313134741
gdb_87127,CN1CC1(C)C(C)(C)O,2.38549,1.2543,1.17754,1.8325,85.32,-0.2222,0.0685,0.2907,1257.2692,0.213985,-405.523981,-405.513094,-405.51215,-405.558796,41.945,-2161.167351378,-2175.6653193141,-2189.299207357,-2000.023667687
gdb_84828,OC1C=CCC1OC=O,3.05727,1.21958,0.97868,4.0186,70.74,-0.2634,-0.0013,0.2622,1194.6107,0.135701,-458.990568,-458.982195,-458.981251,-459.024325,30.721,-1703.0688386351,-1712.9238674801,-1722.406783488,-1587.8556761991
gdb_47712,C1COC(=O)NC(=O)N1,2.38014,1.69949,1.04096,5.1055,63.59,-0.2684,0.0051,0.2735,1075.9899,0.115526,-491.161798,-491.154085,-491.153141,-491.194814,28.098,-1513.308862017,-1521.799686296,-1530.096610294,-1410.385463346
gdb_29765,Cn1cc(c(c1)N)C#N,3.08926,1.24352,0.89251,6.2511,81.61,-0.1991,0.0003,0.1994,1250.8528,0.125766,-396.981752,-396.972898,-396.971954,-397.015782,32.006,-1661.409143634,-1670.073787906,-1678.963707909,-1552.8965223
gdb_96036,OC1CCOC1CC#N,3.29027,1.08846,0.90587,6.7327,72.43,-0.2596,0.0422,0.3018,1279.4408,0.147885,-439.102083,-439.093198,-439.092254,-439.136519,32.081,-1760.7745662751,-1771.196863256,-1781.272775269,-1639.2499183171
gdb_105911,COC12C(O)C3C1CC23,2.13403,1.90298,1.24114,1.0715,75.47,-0.2375,0.0722,0.3096,1062.4591,0.158558,-422.936395,-422.928068,-422.927124,-422.969324,31.872,-1805.4080264271,-1817.069653683,-1827.738561701,-1676.560348439
gdb_111571,OCC1C2CC3C2OC13,3.18118,1.43057,1.21199,2.9263,73.83,-0.236,0.0736,0.3096,1065.5239,0.161189,-422.968963,-422.961648,-422.960704,-423.000849,29.381,-1825.844739539,-1838.1414059031,-1848.810313921,-1696.3425696641
gdb_83843,CC1C2N1CCOC2=N,2.18701,1.87558,1.33614,2.5441,76.9,-0.2308,0.013,0.2438,1030.3412,0.161115,-419.192334,-419.184302,-419.183358,-419.225,31.079,-1805.1369425391,-1816.9830574411,-1827.651965459,-1675.7640395181
gdb_61009,OC(C=O)C1OC1C=O,2.31271,1.55391,1.23687,3.107,62.56,-0.2686,-0.0565,0.2121,1030.791,0.109016,-494.876357,-494.867572,-494.866628,-494.910961,30.677,-1495.0671753871,-1502.885937527,-1511.182861525,-1393.500451174
gdb_67599,OC12C3CC4C(CC13)C24,2.66687,1.86111,1.76521,1.3492,76.48,-0.2342,0.0834,0.3176,901.733,0.162596,-385.889713,-385.883115,-385.882171,-385.920102,28.644,-1912.790504052,-1925.537721878,-1936.206629896,-1782.604976876
gdb_105224,CC(O)C1(CO)CN1C,1.82053,1.46649,1.25965,2.0276,78.3,-0.2344,0.0701,0.3044,1200.6286,0.192642,-441.449559,-441.439255,-441.438311,-441.484559,38.548,-1978.1336437311,-1991.219716417,-2003.66761245,-1830.2209873051
gdb_69875,CC12OC1C1CC21C#N,2.70143,1.66922,1.19856,3.2941,73.82,-0.2517,0.0081,0.2598,1021.9729,0.123194,-400.695725,-400.687889,-400.686945,-400.727877,30.19,-1642.79973673,-1652.103812673,-1660.993732676,-1533.46884366
gdb_57872,CC(O)C(=O)C(O)C=O,2.81918,1.04083,0.90306,2.979,66.65,-0.2679,-0.0691,0.1988,1311.8692,0.131625,-496.112807,-496.10287,-496.101925,-496.148253,35.058,-1643.0990585231,-1651.972035783,-1661.4543242821,-1528.689735116
gdb_38809,C1C2C3N=COC3CN12,3.13541,1.84556,1.51814,1.0684,69.82,-0.2376,0.0159,0.2535,891.5132,0.139983,-417.999398,-417.992977,-417.992033,-418.030319,25.867,-1684.410486029,-1695.490412442,-1704.97332845,-1567.313541575
gdb_3149,C1CC12CNC2=O,4.2776,2.7435,1.95157,3.6082,58.89,-0.2467,0.0348,0.2815,669.2731,0.114095,-324.582904,-324.576296,-324.575352,-324.613702,23.844,-1379.699645737,-1387.995942226,-1395.701125237,-1287.773342291
gdb_127161,CN(C=N)c1c[nH]nn1,4.28289,1.10758,0.88494,4.0598,76.26,-0.209,-0.0076,0.2014,1244.791,0.126376,-430.24418,-430.235934,-430.234989,-430.277616,29.715,-1528.534112884,-1537.57902761,-1546.468320104,-1419.032537366
gdb_15839,COCC(O)C1CC1,2.9987,1.32548,0.9762,1.7173,72.0,-0.2536,0.0736,0.3272,1232.2889,0.174961,-386.108353,-386.098714,-386.09777,-386.143407,33.86,-1816.8186500831,-1828.544910766,-1839.807442298,-1685.0605853531
gdb_23549,COC1C2CC2C1=NO,2.15758,1.66098,1.03886,0.8249,76.87,-0.2348,0.0073,0.2421,1159.5922,0.146254,-438.996399,-438.98755,-438.986606,-439.030112,32.796,-1694.4569051191,-1704.901792424,-1714.977704437,-1572.478568154
gdb_90691,NC(=O)C1C2CC(O)C12,2.43219,1.56381,1.25858,2.7444,71.13,-0.2485,0.0092,0.2577,1050.8802,0.14845,-439.083304,-439.075014,-439.07407,-439.116416,32.23,-1748.990574764,-1759.7862396001,-1769.862151613,-1626.6351048901
gdb_53883,C(C=O)OC(=O)C(=N)N,4.2174,0.85891,0.75828,1.2334,64.63,-0.2504,-0.0546,0.1958,1432.6364,0.110533,-491.120485,-491.111063,-491.110119,-491.15616,32.54,-1487.3845827,-1494.802994098,-1503.099918096,-1386.12973046
gdb_80672,CC1C2CC(C3CC3)C12,3.00823,1.10697,1.00748,0.1806,89.93,-0.2458,0.0863,0.3322,1329.6056,0.206696,-351.111258,-351.102461,-351.101517,-351.14482,34.669,-2187.8025983921,-2202.7247624121,-2215.76565445,-2033.122257401
gdb_86471,CC1CC(N1)(C#C)C#N,2.50631,1.39244,1.04405,3.0971,79.41,-0.2547,-0.0049,0.2498,1174.5524,0.134526,-380.823283,-380.814215,-380.813271,-380.856937,33.778,-1710.572591257,-1719.9921288561,-1729.475044864,-1595.4466525721
gdb_18059,C#CCC1C2CCC12,4.83127,1.26451,1.22104,0.931,76.9,-0.2472,0.0611,0.3083,1054.1409,0.153666,-310.602386,-310.594674,-310.59373,-310.634812,29.612,-1773.0141293201,-1784.1737493761,-1794.250288898,-1653.4899800541
gdb_22228,CCOC(=N)C(C)=NO,3.88598,0.8254,0.68951,1.3745,78.58,-0.2451,-0.0337,0.2114,1621.552,0.156388,-456.319365,-456.308723,-456.307779,-456.356828,36.74,-1748.1741855551,-1758.381874458,-1769.050782476,-1621.555419535
gdb_96509,CC1COCCOC1=O,2.26949,1.65872,1.2074,2.7632,71.59,-0.2566,-0.0074,0.2493,1095.3802,0.159646,-460.185635,-460.177039,-460.176095,-460.219287,32.001,-1825.1325168241,-1836.62471665,-1847.293624668,-1696.4825041711
gdb_115045,OCC1NC=NC1C=O,2.07935,1.65495,1.00795,2.5386,68.84,-0.2258,-0.029,0.1968,1143.3623,0.136377,-455.151972,-455.143392,-455.142448,-455.185742,31.028,-1643.476191432,-1653.2006984051,-1662.683614413,-1527.910996447
gdb_104570,OCC1(CC(=N)O1)C=O,3.12606,1.16957,1.00733,0.9698,67.43,-0.2665,-0.0609,0.2056,1178.9018,0.122485,-475.023038,-475.014392,-475.013447,-475.056774,31.451,-1574.839884521,-1583.6344231561,-1592.52371565,-1465.9909183631
gdb_80655,CC1C2CC(C2)OC1=N,2.50596,1.80125,1.30598,3.0818,79.51,-0.2485,0.0251,0.2736,1036.6393,0.17326,-403.159715,-403.152038,-403.151094,-403.191737,31.063,-1933.2723978121,-1946.2304586621,-1957.492362685,-1797.1180050281
gdb_35883,C#CC1COCC1C#N,2.13049,1.66281,1.02021,2.9825,73.89,-0.2732,0.0174,0.2906,1129.6071,0.124601,-400.726221,-400.717827,-400.716883,-400.760401,30.546,-1661.9362511941,-1670.890177115,-1679.780097118,-1553.877946376
gdb_63029,CC1(C)C2CC3(CC3)C12,3.15592,1.21338,1.14716,0.1916,90.64,-0.2366,0.0954,0.332,1233.2145,0.205102,-351.118159,-351.109133,-351.108189,-351.151064,36.28,-2192.133038001,-2206.9115024601,-2219.952394498,-2037.0404235971
gdb_70367,OC12CC1CC1OCC21,2.7389,1.69575,1.37801,1.1862,73.52,-0.2461,0.0707,0.3168,990.6034,0.160768,-422.999637,-422.992241,-422.991297,-423.031057,30.277,-1845.0929506051,-1857.3387887401,-1868.007696758,-1715.298361536
gdb_112357,CCC1CC(=N)OC1=O,3.39397,1.14866,0.89163,2.504,74.1,-0.2752,-0.0146,0.2607,1293.7426,0.14785,-439.153437,-439.144813,-439.143869,-439.187374,31.679,-1792.999663461,-1803.5857402911,-1813.661652304,-1671.161888512
gdb_67454,CC12C3CN1CC2OC3,2.27452,1.87938,1.82526,1.2864,77.22,-0.213,0.0781,0.2911,940.2547,0.172752,-403.113459,-403.105959,-403.105015,-403.145144,30.1,-1904.246341508,-1917.315471451,-1928.577375474,-1767.8804781911
gdb_51826,N=C1OCCC1CC=O,3.35626,1.02251,0.82452,4.4533,73.68,-0.2406,-0.0162,0.2244,1354.5957,0.147904,-439.11744,-439.108769,-439.107825,-439.152013,31.043,-1770.411221988,-1780.967805895,-1791.043717908,-1648.972542763
gdb_107642,OCC12OC1CCC2O,2.63963,1.5298,1.14081,3.131,70.16,-0.2531,0.0621,0.3152,1101.8008,0.159864,-460.153173,-460.144748,-460.143804,-460.186091,32.556,-1804.7623196661,-1816.361823531,-1827.030731549,-1675.651715407
gdb_17435,CC1C2C3N2CC13O,2.73663,2.5846,1.85826,2.3406,66.69,-0.2276,0.0605,0.2881,789.1946,0.141547,-363.791494,-363.78396,-363.783016,-363.823989,28.395,-1606.401077185,-1616.782586081,-1626.266129598,-1493.041576335
gdb_101770,CC(CO)COC(C)=N,4.14511,0.66314,0.60642,0.4208,80.89,-0.2583,0.0352,0.2935,1877.6213,0.191507,-441.496392,-441.485118,-441.484174,-441.53392,39.276,-2007.5217727281,-2019.999161684,-2032.447057717,-1861.195459054
gdb_81654,CC1C2CC1N=COC2,2.75449,1.58117,1.31816,2.4471,79.35,-0.2385,0.0293,0.2677,1052.9782,0.173188,-403.146522,-403.138621,-403.137677,-403.178854,30.886,-1924.993671575,-1937.8111704091,-1949.073074432,-1789.0338065811
gdb_31142,Cc1c(c(c[nH]1)O)NC,1.92249,1.78209,0.99071,2.4065,79.79,-0.1817,0.0527,0.2344,1215.2984,0.158847,-419.228733,-419.218707,-419.217763,-419.264098,36.17,-1827.97764263,-1838.572504586,-1849.241412604,-1700.2983864
gdb_117792,CNCC(N)(CO)C#N,2.52947,1.00877,0.86424,3.8138,76.23,-0.2405,0.0277,0.2683,1431.4376,0.169665,-436.450742,-436.439839,-436.438895,-436.486939,38.613,-1818.343496953,-1829.275958751,-1840.537862774,-1684.192740406
gdb_31016,Cc1nc(c(o1)N)CO,3.29088,1.18087,0.90182,2.3396,73.43,-0.1915,0.0221,0.2136,1273.71,0.136197,-455.181439,-455.172387,-455.171443,-455.215278,32.98,-1661.9669991351,-1671.39532186,-1680.878237868,-1546.445102271
gdb_128750,COC=Nc1c[nH]nn1,6.91931,0.76031,0.68804,0.791,76.43,-0.221,-0.0115,0.2095,1559.3789,0.113169,-450.117452,-450.108983,-450.108039,-450.152319,28.832,-1461.2820908271,-1469.298518302,-1477.5954423,-1359.416044821
gdb_55504,CC(=N)OC(=O)C(N)=N,2.75894,1.26031,1.07208,2.9998,68.39,-0.2519,-0.0445,0.2074,1170.6622,0.122573,-471.243126,-471.233635,-471.232691,-471.277949,33.914,-1552.0719754741,-1560.335641495,-1569.225561498,-1443.544921433
gdb_23636,c1coc(=O)cc1F,4.00691,1.85257,1.26685,3.829,56.25,-0.247,-0.0603,0.1867,834.715,0.07222,-442.560089,-442.554095,-442.553151,-442.590405,22.518,-1240.9128526981,-1246.9287814811,-1252.854348968,-1166.182178379
gdb_127939,CN=C1NN=CC(O)=C1,3.84236,1.15115,0.89074,3.0494,79.98,-0.2002,-0.0462,0.154,1254.7802,0.125214,-434.073197,-434.064996,-434.064052,-434.105818,30.859,-1582.115851376,-1591.189631516,-1600.079551519,-1472.463046189
gdb_62377,NC1(C#N)C2NC1C=C2,2.65439,1.87711,1.38499,3.7327,73.62,-0.2361,-0.0174,0.2188,935.0049,0.126481,-396.880697,-396.873413,-396.872469,-396.911995,29.411,-1597.996221639,-1607.646055041,-1616.535975044,-1487.769245717
gdb_94831,CC1CCC2(CC2)CO1,3.49059,1.14239,1.00215,1.1726,86.28,-0.2419,0.0866,0.3285,1300.1445,0.207102,-388.298367,-388.289696,-388.288752,-388.331206,34.789,-2168.5393271101,-2183.5399297551,-2196.580821793,-2013.1492734401
gdb_115973,CCC1CCC=C(C)C1,2.37415,1.12966,0.81076,0.208,95.65,-0.2251,0.0364,0.2614,1528.9581,0.229739,-352.393777,-352.38392,-352.382975,-352.428285,37.896,-2364.743193649,-2380.7773036171,-2395.003560156,-2197.2855144001
gdb_13790,CCC1CN1C(C)=O,3.15763,1.60964,1.18312,3.1893,73.29,-0.241,0.0134,0.2544,1070.7403,0.163773,-365.074879,-365.065753,-365.064809,-365.108889,32.438,-1783.885095236,-1795.044715292,-1805.714250819,-1658.105308749
gdb_73245,OC12CNC1COC2=N,2.2709,1.9388,1.42753,2.2085,68.93,-0.2401,0.0125,0.2526,959.4918,0.137923,-455.134612,-455.126985,-455.126041,-455.16669,29.684,-1632.5826351921,-1642.905158242,-1652.38807425,-1515.9556949791
gdb_5064,Cc1c([nH]cc1O)C,3.22868,1.94485,1.23237,1.9823,71.97,-0.1776,0.0526,0.2301,970.2415,0.1411,-363.905266,-363.896149,-363.895205,-363.939732,32.093,-1677.794031133,-1687.182193282,-1696.665736799,-1565.6713505221
gdb_119637,CCCC12CC3C(O1)C23,4.42172,0.98168,0.94392,1.4773,81.92,-0.2261,0.0783,0.3044,1356.1281,0.18221,-387.032088,-387.023656,-387.022712,-387.065463,32.802,-2001.7894780131,-2015.1629498211,-2027.017849849,-1860.1067309391
gdb_39200,C1CC2C=CC3C1OC23,2.61593,2.14798,1.84142,1.5934,77.09,-0.2292,0.0084,0.2376,859.3777,0.163813,-385.886635,-385.880515,-385.87957,-385.91663,26.914,-1910.8590313501,-1923.9061984781,-1934.574478987,-1780.4262656281
gdb_93565,CC1COC(=N1)C(C)=O,3.41418,1.11521,0.89268,3.0402,75.1,-0.2565,-0.0597,0.1968,1318.7217,0.146323,-439.125509,-439.116203,-439.115259,-439.16091,32.557,-1775.4745921091,-1785.632707801,-1795.708619814,-1654.555490336
gdb_32613,CCn1ccc(=O)cc1,4.43285,1.00167,0.88454,7.0512,84.04,-0.2105,-0.0087,0.2018,1330.2263,0.14951,-402.009499,-402.001282,-402.000337,-402.042879,30.876,-1839.353125782,-1850.1952262841,-1860.270510788,-1717.4218519921
gdb_90577,CC1CC2C1=CNC2=O,3.73416,1.23621,1.02158,3.2775,79.93,-0.2061,-0.0048,0.2013,1177.4176,0.148962,-401.963973,-401.956096,-401.955152,-401.996251,30.673,-1810.7851510481,-1821.8406046101,-1831.916516623,-1688.1623623401
gdb_43030,O=C1C2CC3C2C13C#C,2.90236,1.65125,1.21366,3.5198,77.7,-0.2396,-0.0015,0.2381,1004.0759,0.111926,-383.425269,-383.417965,-383.417021,-383.456915,28.724,-1622.0329538841,-1630.78293938,-1639.079863378,-1519.3781290651
gdb_103194,CCC1(C)C2C3CC1C23,2.73631,1.52965,1.25848,0.2298,87.94,-0.243,0.084,0.327,1128.0631,0.206223,-351.11071,-351.102134,-351.10119,-351.143431,34.768,-2187.45872346,-2202.5195669691,-2215.560459007,-2032.2506474001
gdb_25026,O=C1NC(=CO1)C1CN1,5.11778,0.98943,0.87345,3.9397,67.77,-0.2225,0.0086,0.2311,1264.5263,0.114351,-453.965611,-453.958015,-453.957071,-453.998394,28.117,-1526.8756065971,-1535.440476938,-1543.737400936,-1424.062022001
gdb_123048,CCCOCC1CCO1,6.28143,0.5466,0.52613,1.4368,83.58,-0.2443,0.0773,0.3216,2175.8098,0.204291,-425.401609,-425.391069,-425.390125,-425.439149,36.409,-2096.6487585251,-2110.4759193401,-2123.516811378,-1943.952600992
gdb_121832,CCC(C)(C)OCCO,2.22582,0.95461,0.8683,2.3551,85.68,-0.2569,0.0696,0.3264,1553.5561,0.225609,-426.628154,-426.616502,-426.615558,-426.665666,42.557,-2238.4651650161,-2253.3716413111,-2267.5985253591,-2072.380475459
gdb_116737,COC=NCC(=O)C#C,5.88736,0.67841,0.62748,2.8013,78.34,-0.2519,-0.0605,0.1913,1723.1339,0.11986,-437.846902,-437.836642,-437.835697,-437.88392,34.074,-1600.98881206,-1608.7711786781,-1617.660471172,-1494.455354112
gdb_123719,c1cnn2c1CC=CC2,3.61173,1.64131,1.14424,2.7028,79.48,-0.228,0.0134,0.2414,1027.5307,0.140351,-380.911888,-380.905079,-380.904135,-380.943314,26.757,-1766.173026202,-1777.0101066321,-1786.49302264,-1649.6489974651
gdb_20435,c1cnn2c1OCC2,4.93449,2.20728,1.56082,2.7211,62.94,-0.2143,0.0326,0.2469,766.294,0.11118,-378.732373,-378.726454,-378.72551,-378.762577,22.269,-1421.040566166,-1429.769216356,-1437.473771858,-1325.9917779361
gdb_105958,CCC12C3C4C(N13)C24O,3.12784,1.4788,1.18649,2.5781,74.52,-0.2045,0.0611,0.2656,1081.3214,0.146318,-401.823158,-401.815079,-401.814135,-401.855667,31.446,-1722.422471213,-1733.3511679571,-1743.42707997,-1599.9446370841
gdb_51407,O=COC1C2CC1C2=O,5.4191,0.87589,0.83292,0.8305,68.2,-0.2571,-0.0139,0.2432,1323.6862,0.111652,-457.740206,-457.73242,-457.731476,-457.774687,27.972,-1546.3070502911,-1554.7533214311,-1563.050245429,-1444.9191661431
gdb_86643,CC1CN(C=N)C(=O)C1,3.33412,1.15673,0.88598,5.4251,79.78,-0.2344,-0.0125,0.2219,1313.587,0.160091,-419.256843,-419.247921,-419.246977,-419.290852,32.572,-1845.61692062,-1856.9045525121,-1867.57346053,-1717.086762186
gdb_2259,OC12CC1OC2=N,4.15409,3.11046,2.11522,2.2974,51.78,-0.2623,0.0144,0.2767,608.5618,0.089574,-360.469291,-360.463236,-360.462292,-360.498908,22.847,-1172.073232871,-1178.9388088401,-1185.457999841,-1092.520779396
gdb_102047,COC(C=O)C(=O)OC,1.78764,1.45246,0.95976,2.3328,66.63,-0.2529,-0.0355,0.2174,1277.9157,0.131456,-496.114642,-496.104034,-496.10309,-496.152893,34.323,-1644.2505375381,-1652.702456259,-1662.185372267,-1531.601376876
gdb_626,CC(=O)C1CC1,7.20671,2.61755,2.28942,2.6757,54.41,-0.2425,-0.0086,0.2339,601.0355,0.118794,-270.446608,-270.440064,-270.43912,-270.476956,23.02,-1346.624901365,-1354.96135843,-1362.66716895,-1257.165963307
gdb_117752,CC(CO)(CCO)C#C,2.1088,1.00917,0.92506,1.6188,80.57,-0.2592,0.0434,0.3026,1421.6567,0.179199,-424.182595,-424.17155,-424.170606,-424.218781,40.257,-1959.5581223131,-1971.2912855951,-1983.146185623,-1819.383279366
gdb_69901,CC12OC1C1OC21C=O,3.0437,1.49979,1.1471,4.3967,66.77,-0.2559,-0.0498,0.2061,1039.6621,0.108827,-457.67322,-457.665219,-457.664275,-457.705821,29.663,-1504.2727324171,-1512.584089122,-1520.88101312,-1401.7051313491
gdb_16717,C#CC1=NC2CC2O1,6.66754,1.52005,1.3653,1.3196,67.39,-0.2445,-0.0348,0.2096,874.0635,0.095632,-361.418745,-361.41235,-361.411406,-361.449163,24.674,-1373.182964772,-1380.724995443,-1387.83655494,-1285.262051273
gdb_117020,CCNC(=N)C(=O)C#N,4.2533,0.83831,0.70643,3.702,74.77,-0.2499,-0.1158,0.1341,1538.8058,0.122637,-434.091908,-434.081927,-434.080982,-434.128604,33.743,-1593.857172275,-1601.813986395,-1610.703278889,-1486.761466263
gdb_27848,NC1=CC(O)=NC(=N)O1,2.15249,1.85243,0.99594,4.341,71.22,-0.2106,-0.0209,0.1897,1097.0866,0.102519,-470.062766,-470.055087,-470.054142,-470.094931,29.525,-1439.237072148,-1446.860678989,-1454.563979473,-1342.413060957
gdb_9147,CCC#CC(C)OC,4.56354,0.7882,0.71176,0.9817,82.04,-0.241,0.0477,0.2887,1672.1924,0.173831,-348.972471,-348.96196,-348.961015,-349.010481,35.609,-1868.227324908,-1879.407025252,-1890.668929275,-1738.5802004541
gdb_39733,C1OC11C2C3OC1OC23,3.47643,1.71192,1.68134,2.2648,62.3,-0.2415,0.0798,0.3213,846.1746,0.114122,-457.710342,-457.704349,-457.703405,-457.740608,24.761,-1527.5671215151,-1537.1385162921,-1545.43544029,-1423.534286932
gdb_80484,CC1CC2C(O)C2C1O,2.39238,1.54963,1.32125,3.1013,76.82,-0.2442,0.0571,0.3013,1087.2614,0.183757,-424.21983,-424.211199,-424.210255,-424.252882,34.341,-1982.9234199281,-1996.1713899361,-2008.0262899641,-1840.7819637751
gdb_93747,CC1CCC(C)=C1C#N,1.87888,1.74383,0.95207,4.4903,88.84,-0.2477,-0.0321,0.2156,1262.0281,0.171071,-366.067584,-366.058245,-366.057301,-366.101622,34.455,-2012.1352188961,-2024.0509872971,-2035.31289132,-1877.5019079281
gdb_54739,CC(=O)C1C2CC(=O)C12,3.19062,1.29805,1.13243,5.3431,74.26,-0.2372,-0.0308,0.2064,1122.1301,0.134196,-421.836381,-421.827987,-421.827042,-421.869872,31.117,-1742.9909612151,-1752.83343988,-1762.315728379,-1627.8669050571
gdb_1207,CC(=O)CCC#C,8.14069,1.1784,1.04914,2.4369,63.54,-0.2473,-0.0161,0.2312,1073.3104,0.121438,-308.51129,-308.502787,-308.501843,-308.545532,28.854,-1483.365387555,-1491.361734742,-1499.659913758,-1387.222851138
gdb_7789,CC1CCOC(=N)C1,3.36329,1.71325,1.20524,3.2208,73.25,-0.2536,0.0247,0.2783,1021.4106,0.167201,-365.093081,-365.085306,-365.084362,-365.125107,29.698,-1795.307014054,-1807.3143987691,-1817.983934296,-1668.2822497111
gdb_48673,O=CC12CC1C(=O)CC2,3.29569,1.19291,1.08481,2.5295,74.2,-0.2504,-0.0421,0.2083,1139.3936,0.135958,-421.86348,-421.85562,-421.854676,-421.896123,29.811,-1759.9958276061,-1770.1733960771,-1779.656312085,-1644.3396438161
gdb_126448,CCC1=NNN=NC1=N,2.7759,1.49516,0.98335,2.7469,76.7,-0.242,-0.0628,0.1792,1158.0543,0.125057,-430.205283,-430.197027,-430.196083,-430.239008,30.018,-1504.125895311,-1513.164534947,-1522.05445495,-1394.805669894
gdb_97145,CN=C1OCC2C(C)C12,2.95312,1.27348,1.16121,2.735,82.48,-0.2376,0.0297,0.2673,1184.1184,0.171554,-403.157605,-403.148781,-403.147836,-403.191292,32.837,-1931.948353822,-1944.186661849,-1955.447938363,-1796.838763523
gdb_99106,CCC(=O)CC1(CC1)O,3.8457,0.85259,0.78896,3.2763,79.4,-0.2402,-0.0216,0.2185,1549.0426,0.179795,-424.240216,-424.230195,-424.229251,-424.275942,36.967,-1995.715818402,-2008.0915509,-2019.946450928,-1855.252321315
gdb_68105,CC12CC(O1)(C#N)C2=O,3.18216,1.33102,1.09904,5.2039,69.78,-0.2772,-0.0387,0.2385,1085.7091,0.098556,-436.643926,-436.635762,-436.634817,-436.67669,29.693,-1473.9621651901,-1481.282685184,-1488.985985668,-1378.130245728
gdb_1911,CC12CC(O)C1N2,5.99311,2.09496,1.84293,2.6597,60.73,-0.2454,0.0697,0.3151,728.2412,0.136955,-325.736331,-325.729427,-325.728483,-325.766735,26.283,-1475.633849166,-1485.521508479,-1494.4126835,-1370.089345402
gdb_59994,CC(C)OC(C)C1CC1,2.67903,0.93162,0.79248,0.9021,90.02,-0.241,0.0795,0.3204,1607.0491,0.225988,-389.483701,-389.472581,-389.471637,-389.52072,40.883,-2284.495460202,-2299.736398794,-2313.963282842,-2118.35743238
gdb_25966,CC(=O)Nc1[nH]ccn1,5.03046,1.03777,0.8649,1.7137,75.51,-0.2054,-0.0045,0.2009,1291.3584,0.126065,-434.151497,-434.143203,-434.142258,-434.186423,29.857,-1631.249806076,-1640.2652278791,-1649.1545203731,-1523.043409134
gdb_28147,C1C=Cc2c1nc([nH]2)O,5.1045,1.26916,1.02284,1.6964,74.76,-0.1765,0.0,0.1765,1092.0875,0.115334,-416.853375,-416.84641,-416.845466,-416.88444,27.749,-1593.1223592361,-1602.083815265,-1610.380739263,-1489.48673785
gdb_109842,CCN1C(C)C1CC=O,2.01753,1.22283,0.89354,2.6387,83.78,-0.2221,-0.025,0.197,1397.808,0.191245,-404.328395,-404.317802,-404.316858,-404.364989,37.587,-2038.777996018,-2051.683346112,-2064.131242145,-1892.12161261
gdb_104932,COC1(CC1(C)C)C=O,2.28431,1.40082,1.05236,2.9778,81.39,-0.2383,-0.0209,0.2174,1241.6949,0.178581,-424.218537,-424.208138,-424.207194,-424.253329,38.075,-1982.1120507911,-1994.2505848871,-2006.105484915,-1841.0624602981
gdb_40480,C1NC1C12OC3C1NC23,3.8463,1.35099,1.22301,1.716,72.61,-0.2333,0.0541,0.2874,1046.2058,0.136719,-417.852464,-417.845356,-417.844412,-417.884508,27.874,-1592.208078623,-1602.856906353,-1612.339822361,-1475.815826776
gdb_59883,CC(C)NC(=O)N1CC1,3.60605,0.8884,0.79028,2.893,81.39,-0.2413,0.0415,0.2828,1539.8991,0.181327,-420.426017,-420.415739,-420.414795,-420.462934,36.651,-1951.432508272,-1963.646343448,-1975.5012434761,-1811.356184238
gdb_87847,CC1NC11CC2CC1O2,3.55171,1.28688,1.2135,0.8709,78.64,-0.2348,0.0724,0.3072,1119.015,0.172399,-403.102261,-403.094527,-403.093582,-403.134306,31.088,-1897.219495726,-1910.1417885631,-1921.403065077,-1761.079535649
gdb_103683,CCC1(O)CC(C1)C=O,3.65976,0.83968,0.78705,3.444,80.41,-0.2449,-0.0209,0.224,1520.5577,0.179905,-424.231623,-424.221682,-424.220738,-424.266793,36.701,-1990.3236335651,-2002.749566783,-2014.604466811,-1849.511241474
gdb_102893,CNC(CCC#N)C#N,3.02712,0.76657,0.63175,4.8485,77.95,-0.2612,0.0063,0.2676,1696.6287,0.146885,-398.142543,-398.132398,-398.131453,-398.17894,34.725,-1761.964323339,-1771.5959589801,-1781.671243484,-1641.5660540361
gdb_35545,C#CC1CC2COC2C1,2.49959,1.58667,1.43229,2.0667,79.23,-0.2397,0.0493,0.2889,1020.1345,0.160411,-385.851791,-385.843941,-385.842997,-385.884054,30.931,-1888.9941077541,-1900.9556843121,-1911.62459233,-1759.9845324441
gdb_91492,CC1CC2OC11CCC21,2.52434,1.81604,1.4673,1.8529,82.44,-0.2323,0.0587,0.291,1008.9802,0.183806,-386.989249,-386.981723,-386.980779,-387.020601,31.65,-1974.907619962,-1988.849614924,-2000.704514952,-1831.955422181
gdb_34291,N#CC12COC(O1)C=C2,3.61621,1.52712,1.37034,3.659,65.42,-0.2732,-0.0279,0.2453,922.3025,0.102216,-436.675764,-436.669178,-436.668234,-436.706662,26.027,-1493.9407967321,-1502.251525928,-1509.955453921,-1396.937945476
gdb_17846,C1CC2(O1)C1CC2C1,4.59254,1.89566,1.6288,1.5507,71.8,-0.2353,0.0984,0.3337,841.4653,0.155549,-347.736865,-347.730348,-347.729404,-347.767594,26.038,-1720.7250593681,-1732.63392517,-1742.710464692,-1599.880003657
gdb_68743,CC12CC1(O)C=CC2=O,2.55049,1.74229,1.2552,3.9527,74.24,-0.238,-0.0544,0.1837,1013.393,0.13482,-421.842843,-421.834439,-421.833494,-421.87542,32.127,-1747.0459243731,-1756.882127948,-1766.364416447,-1631.348324989
gdb_121719,C(CO)NC(=O)CC=O,2.95573,0.73181,0.63967,3.8784,71.67,-0.2447,-0.024,0.2207,1730.4897,0.145202,-476.257013,-476.246682,-476.245738,-476.294957,34.936,-1721.318682882,-1730.8329743401,-1740.908886353,-1601.739312824
gdb_93095,CC1(C)CC=CCC1O,2.14236,1.60476,1.37245,1.4688,85.57,-0.2454,0.0222,0.2676,1117.0943,0.206035,-388.315029,-388.305791,-388.304847,-388.347902,37.246,-2178.994882068,-2193.6396871101,-2206.680579148,-2023.626163704
gdb_33271,N#CC#CC#CC1CO1,15.28294,0.44712,0.44681,5.3785,100.38,-0.2701,-0.0869,0.1832,2251.2195,0.076743,-398.284391,-398.276068,-398.275124,-398.318526,28.373,-1385.3691895521,-1390.8134576361,-1397.331393619,-1304.0245703731
gdb_27244,Cc1c2c(c[nH]1)NCC2,3.10707,1.50257,1.03966,1.5401,84.21,-0.1661,0.0502,0.2163,1154.1878,0.162282,-382.106828,-382.098549,-382.097605,-382.139664,31.717,-1888.157010748,-1899.8487584361,-1910.517666454,-1759.146807929
gdb_100233,NCC(N)(CC#N)C#N,2.6931,1.13548,0.96742,7.5258,72.86,-0.2683,0.0101,0.2785,1250.1823,0.135754,-414.194877,-414.18492,-414.183976,-414.229763,35.478,-1646.200208001,-1655.060635081,-1664.543551089,-1531.231146566
gdb_14189,CC12OC3C1OC23C,2.91515,2.24573,2.08903,0.6617,64.44,-0.2389,0.064,0.303,777.2086,0.127771,-383.640796,-383.633497,-383.632552,-383.671835,28.129,-1524.1076643981,-1533.748085165,-1542.638005168,-1416.572074577
gdb_116796,CC[NH+]=CNCC([O-])=O,6.65798,0.51721,0.49846,7.7485,80.5,-0.2308,0.0101,0.2409,2184.647,0.158114,-456.38812,-456.377916,-456.376972,-456.42564,35.134,-1791.3185668501,-1801.8011046951,-1812.4700127131,-1664.735568843
gdb_126638,CCCn1c(=O)[nH]nn1,3.36545,1.05175,0.85255,0.8262,70.66,-0.2473,-0.0221,0.2253,1351.9071,0.136667,-451.335696,-451.326943,-451.325999,-451.370557,30.818,-1597.889545109,-1607.504865516,-1616.9877815241,-1482.648772277
gdb_57429,CC(C)(C)C1NC1C#C,2.51879,1.21487,1.048,1.5564,88.69,-0.2448,0.0351,0.2799,1280.9683,0.191369,-367.158614,-367.148279,-367.147335,-367.193385,39.547,-2068.914743252,-2081.9826181771,-2094.43051421,-1921.370434609
gdb_95300,CC1CCC2CC1CO2,2.51682,1.62963,1.3693,1.5614,83.73,-0.2378,0.077,0.3148,1081.4864,0.20969,-388.322107,-388.314317,-388.313373,-388.353818,32.363,-2183.4363907701,-2198.9898288441,-2212.030720882,-2027.3385069481
gdb_125789,Cc1c2c(on1)NCC2,3.24146,1.51213,1.05574,3.9836,75.64,-0.2,0.0184,0.2184,1112.7963,0.138356,-418.004454,-417.996802,-417.995858,-418.036613,29.036,-1687.5831715331,-1697.890634367,-1707.373550375,-1571.263083221
gdb_114156,COC1CC2(OC12)C#N,5.43333,0.92362,0.85765,4.6618,71.81,-0.2729,-0.0071,0.2658,1323.628,0.122676,-437.83906,-437.830594,-437.82965,-437.872594,30.443,-1596.0678864821,-1604.9760042461,-1613.865924249,-1487.348187178
gdb_54040,CC(=O)C(CC#C)C#C,2.15863,1.23957,0.91938,2.4186,80.72,-0.2477,-0.024,0.2237,1305.3998,0.130878,-384.641241,-384.630932,-384.629988,-384.677238,36.547,-1757.214707718,-1765.856134157,-1775.339050165,-1643.919212786
gdb_64965,OC1(CC1)C(=O)C1CO1,3.46576,1.11478,0.96318,3.694,70.53,-0.2441,-0.0343,0.2098,1236.6338,0.133645,-458.931075,-458.922272,-458.921328,-458.965309,32.346,-1665.7364456981,-1675.321645673,-1684.804561681,-1550.822605055
gdb_34095,N#CC12CC3C(CC1)C23,3.2857,1.50895,1.29082,4.2984,78.96,-0.2754,0.0313,0.3067,1012.1663,0.150634,-364.814611,-364.807578,-364.806634,-364.845862,28.556,-1853.735004553,-1865.32070322,-1875.396615233,-1730.723787774
gdb_8300,COCC1CC(=O)C1,6.7758,0.91829,0.85949,3.236,69.75,-0.2412,-0.0185,0.2227,1332.055,0.15157,-384.937195,-384.928495,-384.927551,-384.971759,30.577,-1709.758084575,-1720.2964707211,-1730.373010243,-1591.0635022071
gdb_58275,CC(C)C(C)OC(C)=O,2.37425,1.02848,0.91981,1.8576,82.58,-0.2653,0.0194,0.2847,1460.1925,0.201888,-425.484902,-425.473428,-425.472484,-425.52231,40.481,-2148.915865662,-2162.1569330711,-2175.1978251091,-1996.1368769411
gdb_125858,CC1C=CC2=CNN=C12,3.17166,1.64744,1.15048,1.6194,81.34,-0.2059,-0.0013,0.2046,1045.7003,0.139365,-380.900814,-380.893628,-380.892684,-380.932214,28.559,-1759.2239915361,-1769.8245010731,-1779.307417081,-1642.6836475651
gdb_20306,C#Cc1cncnn1,6.18977,1.63033,1.29044,2.6219,68.28,-0.2448,-0.0834,0.1614,852.5439,0.072888,-356.412569,-356.406345,-356.405401,-356.442996,22.771,-1208.774979263,-1214.646580976,-1220.572148463,-1133.870484951
gdb_49059,O=CC12CCC1OC=N2,2.60989,1.66656,1.39929,2.0626,68.24,-0.2455,-0.0358,0.2097,964.5036,0.124646,-437.895902,-437.888275,-437.88733,-437.929255,27.864,-1631.7367530601,-1641.1713508751,-1650.060643369,-1522.9034746271
gdb_19843,C1C2OCC3NC3C12,3.33872,2.54297,1.81279,2.6729,67.16,-0.2337,0.07,0.3037,765.8015,0.145133,-363.81785,-363.811676,-363.810732,-363.847788,25.429,-1622.9397043891,-1634.174625525,-1643.658169042,-1507.975663026
gdb_9464,CC1(CNC1=O)C=O,2.72964,1.80785,1.73074,3.204,62.72,-0.2518,-0.0369,0.215,857.611,0.117398,-399.831801,-399.823597,-399.822652,-399.864678,28.701,-1495.360849599,-1503.544194468,-1511.841118466,-1395.355995287
gdb_79001,OC1C2C3C4C=C1C2N34,3.59447,1.8537,1.68543,2.9289,73.14,-0.2078,-0.0278,0.18,830.7493,0.125724,-400.624889,-400.618612,-400.617668,-400.655188,26.284,-1598.3495092061,-1608.63187168,-1617.521791683,-1487.855841959
gdb_52533,CC#CC(=O)C1CCO1,3.80805,0.83497,0.73464,4.7898,79.71,-0.2436,-0.0499,0.1937,1561.6386,0.133521,-421.791481,-421.781693,-421.780749,-421.829736,32.332,-1714.815807115,-1723.7835382341,-1733.2664542421,-1602.6812038331
gdb_15538,CC1C=CCC1C#N,3.43577,1.80653,1.32644,3.9913,73.1,-0.2586,0.0062,0.2647,932.2969,0.143462,-326.75984,-326.752252,-326.751308,-326.791728,28.429,-1723.213760062,-1733.5620109811,-1743.045554498,-1609.729384921
gdb_119618,COCC12CC1OCC2,4.07389,0.93946,0.86211,1.4424,79.11,-0.2286,0.0835,0.3122,1418.5313,0.18258,-424.201071,-424.192112,-424.191168,-424.235208,33.333,-1971.1519785971,-1984.194125653,-1996.049025681,-1829.691369709
gdb_20282,C1C2C3C4OC4C2N13,5.4278,2.18028,2.09531,3.303,63.28,-0.2284,0.0644,0.2928,684.898,0.121331,-362.550717,-362.545606,-362.544661,-362.579592,21.811,-1455.6539626061,-1465.7788203211,-1474.075744319,-1353.393840948
gdb_74142,CC1(C(=CC(=O)O1)N)C,2.48459,1.4954,1.17253,6.8,75.72,-0.2314,-0.0078,0.2236,1106.7044,0.146806,-439.15615,-439.147143,-439.146198,-439.18919,34.539,-1794.7020953781,-1805.047836261,-1815.1231207651,-1672.301444856
gdb_114284,OCC1OC2=NCCC12,3.65034,1.17058,1.0531,3.1202,72.28,-0.2498,0.0131,0.2629,1174.9571,0.149225,-439.057412,-439.049597,-439.048653,-439.089993,29.982,-1732.7431117361,-1743.836843347,-1753.91275536,-1610.054434583
gdb_131773,OCC1CC2=NC=NN12,3.24325,1.47055,1.1008,2.6333,69.9,-0.261,0.0071,0.2681,1063.1204,0.126964,-434.045191,-434.037728,-434.036784,-434.078018,27.433,-1564.541834322,-1574.078716104,-1582.968636107,-1455.018295989
gdb_125832,CC1=NON=C1C1CO1,3.15263,1.40057,1.04268,3.4486,67.06,-0.2866,-0.0438,0.2428,1096.8892,0.112033,-453.886515,-453.878696,-453.877752,-453.919492,28.136,-1477.242154733,-1485.667090567,-1493.964014565,-1374.550306883
gdb_22409,C1C(=NO)CN1CCO,5.19005,0.74316,0.6694,1.8261,77.84,-0.2165,0.0106,0.2271,1635.5189,0.157342,-456.259867,-456.250201,-456.249257,-456.294906,34.821,-1710.838655073,-1721.6587927601,-1732.327700778,-1582.698807237
gdb_88594,CC1CC1C1C(C)N1C,2.63399,1.0652,0.90995,1.4251,90.77,-0.2066,0.0794,0.2861,1444.1708,0.216013,-368.369696,-368.359221,-368.358277,-368.405606,38.805,-2201.027978076,-2215.7851072291,-2229.418995272,-2040.827440412
gdb_49926,O=CC1NC(C=C1)C#N,4.72877,0.91895,0.84646,2.1999,72.55,-0.2495,-0.0488,0.2007,1304.2379,0.112657,-416.819151,-416.810933,-416.809988,-416.853019,29.236,-1571.64649122,-1579.821678472,-1588.117974961,-1469.7697775611
gdb_6226,CC1OCC(C)(C)O1,3.51784,1.59664,1.49621,1.0635,70.89,-0.2446,0.0811,0.3257,980.5977,0.175387,-386.161796,-386.152941,-386.151997,-386.195164,32.907,-1850.35461357,-1862.572841309,-1873.835372841,-1717.538568666
gdb_61048,OC(C=O)C1OCC1=O,3.41465,1.12887,1.02042,1.7855,63.52,-0.2645,-0.0544,0.2101,1155.8684,0.109468,-494.892737,-494.884168,-494.883224,-494.926755,30.218,-1505.3457728071,-1513.300076891,-1521.597000889,-1403.41132832
gdb_35941,N#CC1COCC=CC1,2.30084,1.51465,1.2661,4.8125,77.08,-0.26,-0.0013,0.2586,1081.421,0.149206,-401.958993,-401.950759,-401.949814,-401.99255,30.55,-1807.660156228,-1818.491589077,-1828.566873581,-1685.839951531
gdb_17927,CC12C3CN1CC2O3,2.99073,2.41445,2.38085,0.9827,67.17,-0.2104,0.0635,0.2739,736.8133,0.143259,-363.793966,-363.787517,-363.786573,-363.824098,25.938,-1607.952279433,-1619.014635594,-1628.498179111,-1493.109974816
gdb_103887,COC1(C)CC1CC#N,3.32192,0.88948,0.80445,4.7578,80.52,-0.2632,0.043,0.3062,1482.6843,0.168636,-403.145664,-403.135569,-403.134625,-403.18119,36.266,-1924.4552688531,-1935.896012941,-1947.157916964,-1790.4996676051
gdb_113543,CCC1CC11CCC1O,2.79684,1.00776,0.92113,1.5106,86.61,-0.2495,0.0762,0.3258,1434.3611,0.20496,-388.271368,-388.26158,-388.260636,-388.306138,37.164,-2151.5972116191,-2165.8968867111,-2178.937778749,-1997.418877828
gdb_287,CC(O)C(C)=O,4.86781,3.19439,2.14328,2.9304,49.94,-0.263,-0.0258,0.2371,606.3478,0.117268,-307.594137,-307.586914,-307.58597,-307.625022,25.252,-1302.524823863,-1310.434574808,-1318.140385328,-1213.146834466
gdb_80530,CN1CC2C(O)C12C=O,2.29119,1.48565,1.26834,3.2393,74.35,-0.2179,-0.0315,0.1864,1086.4133,0.14568,-439.038685,-439.029725,-439.028781,-439.072037,33.09,-1720.991750693,-1731.366984499,-1741.442896512,-1598.786882979
gdb_15639,CCC1N=CNC1=N,3.36894,1.78015,1.23703,3.3039,71.12,-0.2311,-0.0038,0.2273,983.1348,0.143616,-360.073914,-360.066049,-360.065104,-360.106321,28.917,-1622.747059126,-1632.9202350341,-1642.403151042,-1508.972147318
gdb_76735,CC1C(C)C2(C)OC12C,1.97618,1.78567,1.12909,1.7609,85.89,-0.2357,0.0819,0.3176,1211.4624,0.202623,-388.282869,-388.272464,-388.27152,-388.317322,39.059,-2158.8141926281,-2172.7266946671,-2185.767586705,-2004.4369384841
gdb_69167,CC12OC1C(=O)C2(C)O,2.20271,1.71204,1.3832,1.8569,68.98,-0.2384,-0.0312,0.2072,1016.8144,0.132081,-458.943096,-458.933872,-458.932928,-458.976569,34.073,-1673.2797313871,-1682.6007500731,-1692.0836660811,-1557.888356395
gdb_56709,NC(C#C)C1(CO1)C#N,2.04589,1.61251,1.07017,3.8232,71.29,-0.2661,-0.0078,0.2584,1116.8838,0.110581,-416.74258,-416.733535,-416.732591,-416.776508,32.981,-1523.597499581,-1531.2537368901,-1539.550660888,-1421.758436462
gdb_14658,C#CC#CC#CCO,25.41956,0.54905,0.53925,2.0963,98.18,-0.2347,-0.0551,0.1796,1903.8054,0.081251,-344.118376,-344.109747,-344.108803,-344.15186,29.452,-1333.645505209,-1338.8977555391,-1345.416319031,-1254.642122109
gdb_87557,CC1C2NC2C11CN1C,2.67634,1.43547,1.20005,1.3242,83.31,-0.2187,0.0785,0.2972,1143.8861,0.182236,-383.190399,-383.181652,-383.180708,-383.223307,34.197,-1940.255945473,-1953.431124437,-1965.286024465,-1797.91996153
gdb_43366,C1CC2(C1)CC=CC2=O,2.76246,1.56704,1.19477,3.3475,81.41,-0.2341,-0.0442,0.1898,1081.0845,0.160711,-385.919507,-385.911672,-385.910728,-385.952397,30.274,-1931.4865071981,-1943.4574963911,-1954.126404409,-1802.8703800311
gdb_59631,CC(C)C1COC(C)=N1,3.30522,1.04277,0.83909,1.0242,84.21,-0.2389,0.0301,0.269,1448.0167,0.193548,-404.387781,-404.377884,-404.376939,-404.422761,36.274,-2076.0432454921,-2089.3853418501,-2101.832610374,-1928.374062558
gdb_103880,CCC1(C)CN1CC#N,2.93204,0.95179,0.81929,4.882,84.22,-0.2466,0.026,0.2726,1471.6919,0.180796,-383.258689,-383.248563,-383.247619,-383.29401,36.947,-1983.108535083,-1995.4183791361,-2007.273279164,-1842.2867303571
gdb_23687,FC1=CC=NC(=N)N1,3.89785,1.96145,1.30484,3.0707,61.53,-0.2172,-0.0485,0.1687,832.5779,0.085823,-418.845745,-418.839613,-418.838669,-418.876196,23.271,-1247.018515268,-1253.835773044,-1260.354336536,-1165.274800365
gdb_96576,OC1CCCOCC=C1,2.42173,1.38379,1.00942,1.0391,79.9,-0.2402,0.0007,0.2409,1223.6068,0.183881,-424.213921,-424.205286,-424.204342,-424.246777,33.985,-1979.2154692471,-1992.460929219,-2004.315829247,-1836.95102133
gdb_121291,CCCC1CCC=CC1,3.93143,0.79047,0.69087,0.2123,94.9,-0.2343,0.0336,0.2679,1737.1223,0.230479,-352.386999,-352.377345,-352.3764,-352.421733,36.949,-2360.489937647,-2376.6514319421,-2390.877688481,-2193.1740754321
gdb_80151,OC1C2C=CCCC12O,2.28411,1.6584,1.45101,0.8521,76.06,-0.2306,0.0098,0.2405,1015.4249,0.159821,-423.018953,-423.010697,-423.009753,-423.051044,33.057,-1857.2139144491,-1868.9200948441,-1879.589002862,-1727.840383919
gdb_19872,C1OCC2C3OC3C12,4.14591,2.13612,1.85065,2.5497,62.32,-0.2401,0.0723,0.3124,748.9241,0.132728,-383.692673,-383.686673,-383.685729,-383.722736,23.847,-1556.6609487911,-1567.116503749,-1576.007051261,-1448.512910186
gdb_126070,CC1OC1C1=CON=C1,3.8375,1.05122,1.02855,2.8742,70.58,-0.2557,-0.0177,0.2379,1200.2045,0.124289,-437.858522,-437.85072,-437.849776,-437.891639,28.56,-1608.2804666401,-1617.6052503801,-1626.495170383,-1499.299096083
gdb_44659,O=C1OC2C=CC1C=C2,2.79415,1.8444,1.84435,4.2724,68.01,-0.2503,-0.0296,0.2207,838.0581,0.115171,-420.660361,-420.654222,-420.653277,-420.69059,25.739,-1632.8794469491,-1642.359852921,-1650.65614941,-1529.079418205
gdb_100167,CC(=O)C(C)(CO)C=O,1.99094,1.43626,1.10538,1.7686,72.47,-0.2498,-0.0518,0.198,1190.8095,0.154496,-460.186842,-460.176105,-460.17516,-460.222763,37.693,-1825.8899201871,-1836.038623244,-1846.706903753,-1698.6637254551
gdb_92568,CC1CC2=CCOC2O1,3.09117,1.43348,1.2764,2.9025,77.2,-0.2482,0.0031,0.2513,1070.8443,0.160462,-423.034298,-423.026415,-423.025471,-423.067264,30.163,-1866.843040054,-1878.7832813061,-1889.452189324,-1738.0185798991
gdb_47525,O=C1NCCC2CC1C2,2.51982,1.73494,1.26079,3.8072,78.47,-0.2308,0.026,0.2568,1047.5115,0.175401,-403.180169,-403.172752,-403.171808,-403.211855,30.132,-1946.107466898,-1959.2286800881,-1970.490584111,-1809.7422310901
gdb_132189,Cc1cc(=O)nc([nH]1)F,1.94859,1.84334,0.95288,7.5417,67.21,-0.2414,-0.0292,0.2122,1134.1496,0.101105,-478.042739,-478.035017,-478.034073,-478.075216,28.493,-1478.714290847,-1486.31154231,-1494.015470303,-1382.4813931341
gdb_5736,c1nc(c2n1CC2)N,4.16177,2.04784,1.40002,3.3285,69.26,-0.1792,0.0442,0.2234,852.7997,0.122141,-358.840226,-358.833431,-358.832487,-358.871273,25.47,-1476.448355848,-1485.5158608981,-1493.813412405,-1375.190993572
gdb_92893,CC1CC=CN(C)C1=O,2.28976,1.72281,1.02428,2.719,82.59,-0.2109,-0.0009,0.2099,1186.5187,0.171562,-403.205892,-403.196786,-403.195842,-403.239814,33.784,-1962.248880905,-1974.310231394,-1985.572135417,-1827.2867552211
gdb_73734,CC1=C(C(=O)NC1)C#C,2.03983,1.81846,0.97301,4.6332,82.2,-0.2391,-0.0408,0.1983,1164.966,0.123081,-400.778267,-400.769275,-400.76833,-400.812217,32.52,-1694.5955846081,-1703.1742601471,-1712.063552641,-1586.39295272
gdb_50468,O=CC1CCC(=O)NC1,4.33702,0.93412,0.80878,1.8892,73.65,-0.2466,-0.0375,0.2091,1362.2071,0.148751,-439.142026,-439.133444,-439.1325,-439.176291,31.088,-1785.8391582621,-1796.4515904701,-1806.527502483,-1664.2072062651
gdb_108842,OCC1=CC(O)C2OC12,3.04946,1.20331,0.96765,1.3754,69.0,-0.2489,-0.01,0.2389,1208.7425,0.135714,-458.933049,-458.9248,-458.923856,-458.966117,31.18,-1666.9751484641,-1676.907988425,-1686.390904433,-1551.329632327
gdb_125607,Cc1c(c(n[nH]1)C)C#N,1.94735,1.90764,0.97533,4.5326,78.58,-0.2523,-0.0144,0.2378,1166.6423,0.125086,-396.991203,-396.98225,-396.981305,-397.025599,31.326,-1667.339731193,-1675.9422520741,-1684.831544568,-1559.056778153
gdb_39752,C1OC11C2C3C1CCN23,3.18061,1.72262,1.53387,2.0021,74.35,-0.2375,0.0862,0.3238,925.6637,0.149856,-401.889028,-401.882337,-401.881392,-401.919906,27.511,-1763.7564890431,-1775.5561682791,-1785.631452783,-1640.2551877351
gdb_126255,CCc1c([nH]nn1)OC,1.89951,1.75615,0.99222,4.6978,74.6,-0.2237,0.0136,0.2374,1205.42,0.147962,-435.257173,-435.248083,-435.247139,-435.292043,32.327,-1697.219827246,-1707.512857373,-1717.5887693861,-1575.607328028
gdb_48407,O=CC1(NC2CC12)C=O,2.14593,1.80912,1.18952,2.2237,69.59,-0.2396,-0.0568,0.1828,1038.2984,0.122577,-437.844116,-437.835916,-437.834972,-437.877272,30.012,-1599.240571986,-1608.315607144,-1617.205527147,-1490.28367428
gdb_59158,CC(C)N1C2CC(=O)C12,2.76535,1.26453,1.093,2.4059,80.03,-0.2284,-0.02,0.2085,1205.8927,0.169166,-403.124071,-403.115058,-403.114113,-403.158056,34.131,-1910.9054670161,-1923.025175842,-1934.286452356,-1775.982874399
gdb_80705,CN1C2CC(C=O)C12C,2.05583,1.56361,1.46069,2.6376,79.71,-0.2359,-0.025,0.211,1076.6519,0.168644,-403.112857,-403.103565,-403.102621,-403.146846,34.384,-1903.8685810901,-1915.8132149051,-1927.075118928,-1768.948498509
gdb_125725,Cc1nc(on1)N2CC2,4.89153,1.08512,0.93029,2.761,73.07,-0.2445,-0.0021,0.2423,1248.2359,0.124892,-434.050395,-434.042422,-434.041478,-434.083616,28.697,-1567.807391158,-1577.02424335,-1585.914163353,-1458.531091371
gdb_36314,C#CCC1C=CC2CC12,4.12238,1.05184,0.91711,0.8533,86.1,-0.2297,0.017,0.2467,1289.7226,0.159658,-348.716644,-348.708509,-348.707564,-348.749431,32.115,-1940.864001694,-1952.6473656961,-1963.315646205,-1812.4392647721
gdb_24937,c1c[nH]c2c1NC(=O)C2,4.931,1.2782,1.0215,3.9837,72.88,-0.1857,0.0144,0.2001,1083.5746,0.115677,-416.875764,-416.868619,-416.867675,-416.907366,27.78,-1607.171658237,-1616.0201626461,-1624.317086644,-1503.8730091841
gdb_129594,NC1=C(C=NN1)C1CO1,3.05106,1.30629,0.96552,3.495,72.04,-0.2136,0.0276,0.2412,1175.1457,0.126125,-434.053505,-434.045315,-434.04437,-434.087332,29.964,-1569.758944148,-1578.839626887,-1587.728919381,-1460.862914815
gdb_122526,CCCOC1CC1OC,2.82949,0.80332,0.67776,1.293,84.31,-0.2332,0.0846,0.3178,1779.1879,0.202963,-425.389242,-425.378432,-425.377488,-425.426218,38.208,-2088.8883547221,-2102.546088107,-2115.5869801451,-1935.838282113
gdb_2884,N#CC1CNC=N1,6.94635,2.03095,1.70321,5.5376,55.11,-0.2474,0.0016,0.249,692.608,0.092822,-319.574905,-319.568926,-319.567982,-319.604986,21.259,-1214.147711321,-1221.060977974,-1227.580168975,-1134.782255528
gdb_70279,CC12CN(CC1N2)C=O,4.04834,1.10718,0.99196,3.3949,76.99,-0.2444,0.022,0.2665,1227.9822,0.160792,-419.224988,-419.216637,-419.215693,-419.258154,31.46,-1825.627621425,-1837.273560956,-1847.942468974,-1696.568472904
gdb_11545,CNC(=O)CN1CC1,4.20533,1.18601,1.01798,3.4325,70.25,-0.2358,0.0409,0.2768,1187.7532,0.153644,-381.120953,-381.112141,-381.111196,-381.155199,30.832,-1664.192773558,-1674.660251187,-1684.7361632,-1544.938453162
gdb_49732,O=CC1C2CCCCN12,2.38649,1.55925,1.48526,1.5227,80.21,-0.2266,-0.0331,0.1934,1034.7048,0.172896,-403.140301,-403.132281,-403.131337,-403.172726,31.145,-1921.0899380861,-1933.8327633491,-1945.094667372,-1785.1884314291
gdb_30330,OC1CNC2=C1NC=N2,3.07705,1.62122,1.10784,3.1675,71.98,-0.183,0.0227,0.2058,1040.1221,0.128021,-434.082664,-434.075293,-434.074349,-434.114635,28.394,-1588.0564790791,-1597.651091689,-1606.541011692,-1477.9957930421
gdb_128767,Cc1c(nno1)COC,3.31526,1.0922,0.84868,4.2979,72.15,-0.2569,-0.0319,0.225,1335.163,0.134106,-455.119236,-455.110092,-455.109148,-455.154136,31.591,-1622.9340568081,-1632.3046487051,-1641.7875647131,-1508.0779469931
gdb_120213,COCC1C2C=CC1C2,3.78808,1.00607,0.97452,0.8651,83.73,-0.2229,0.0135,0.2363,1335.752,0.183444,-387.040293,-387.031947,-387.031003,-387.073768,32.159,-2006.9381893581,-2020.36562694,-2032.220526968,-1865.318193184
gdb_89906,CC1CC2(CC12)OC=O,5.2206,0.85883,0.81728,3.9976,77.15,-0.2634,0.0049,0.2683,1434.1659,0.157903,-423.020208,-423.011382,-423.010437,-423.054087,32.71,-1858.0014382441,-1869.3499385091,-1880.0182190181,-1729.7498938061
gdb_53955,CC(C)(C1CO1)C(N)=O,2.43102,1.22916,1.18323,3.6891,74.61,-0.2443,0.0275,0.2717,1187.37,0.168747,-440.299703,-440.289551,-440.288607,-440.334978,37.333,-1884.4402749411,-1895.8446235071,-1907.1065275301,-1750.071145262
gdb_94352,CC1CCC11OC1C=O,2.78533,1.09644,1.02359,2.9246,77.25,-0.2573,-0.04,0.2173,1270.7034,0.156875,-423.00863,-422.999557,-422.998613,-423.04304,33.203,-1850.7361390421,-1861.929644584,-1872.598552602,-1722.8178018831
gdb_65971,CC1(OCC11CO1)C=O,2.25359,1.56753,1.31011,3.2068,68.47,-0.2481,-0.0372,0.2109,1048.6568,0.132462,-458.925806,-458.916889,-458.915945,-458.95983,32.095,-1662.4301007771,-1671.9437647261,-1681.4266807341,-1547.3844832441
gdb_88784,CC1CC1C1COC1=N,3.13874,1.06194,0.8743,2.6565,80.76,-0.2591,0.0296,0.2887,1366.1512,0.171048,-403.135396,-403.126445,-403.1255,-403.169811,33.173,-1918.0120064411,-1930.1706208251,-1941.431897339,-1783.3592426941
gdb_4104,CC1CC=CC1=NO,3.2101,1.79812,1.22534,1.1905,75.48,-0.2182,-0.025,0.1933,984.8898,0.142334,-363.845436,-363.837548,-363.836604,-363.878051,29.448,-1640.2501676631,-1650.4095383731,-1659.89308189,-1526.9659678931
gdb_111474,COC1C2CC2CC1=O,2.70278,1.50874,1.09793,2.4666,75.46,-0.2245,-0.0245,0.1999,1137.4878,0.159077,-423.030125,-423.021689,-423.020744,-423.063474,31.8,-1864.2244449971,-1875.817673772,-1886.485954281,-1735.640320789
gdb_99216,CCC(=O)COC(C)=N,4.81552,0.68436,0.60907,1.5928,78.05,-0.2461,-0.0107,0.2353,1856.6307,0.167278,-440.317798,-440.306876,-440.305932,-440.356153,36.962,-1895.7950502961,-1906.716216932,-1917.978120955,-1763.358648337
gdb_131906,c1c(nc(o1)N(=O)=O)O,4.57544,1.16097,0.92601,3.9319,60.67,-0.26,-0.105,0.155,1118.6306,0.065458,-525.751205,-525.744183,-525.743238,-525.783377,25.158,-1119.6674462451,-1125.037040758,-1130.961353227,-1042.7003298501
gdb_121927,CC(OCCO)C1CC1,2.57827,0.91661,0.71498,2.3037,83.15,-0.2556,0.0809,0.3365,1639.8331,0.203919,-425.404046,-425.39351,-425.392566,-425.440848,38.216,-2098.1779979581,-2112.007668809,-2125.048560847,-1945.018738783
gdb_9626,CCC1(C)CN1C=O,3.59461,1.29182,1.24746,3.7365,73.4,-0.2486,0.0047,0.2533,1086.8931,0.163636,-365.069222,-365.060184,-365.05924,-365.102874,32.578,-1780.3352768231,-1791.550117671,-1802.219653198,-1654.3308421141
gdb_56774,NC(C#N)C12CN1CC2,2.9403,1.31879,1.05015,4.0297,75.83,-0.2456,0.0211,0.2667,1162.1449,0.148855,-398.084741,-398.076174,-398.07523,-398.118222,32.053,-1725.693048121,-1736.314892964,-1746.390804977,-1603.464962574
gdb_52825,CC#CC1(C)COC1=O,2.66453,0.99852,0.94974,4.0686,77.65,-0.2514,0.0048,0.2563,1363.6205,0.133696,-421.831457,-421.821736,-421.820792,-421.867952,33.383,-1739.9011068991,-1748.9108811211,-1758.393797129,-1626.6620877771
gdb_41289,C1OC23CC4OC12CC34,2.91786,2.11989,1.9022,0.8411,70.74,-0.2426,0.0509,0.2934,813.3291,0.137848,-421.717805,-421.711849,-421.710905,-421.747643,25.986,-1668.5834540311,-1679.955799638,-1689.4387156461,-1551.167107496
gdb_86070,CC1CC(C=O)=C(C)N1,2.22067,1.35994,0.93274,5.5088,87.72,-0.2022,-0.0243,0.1779,1301.7148,0.170536,-403.193928,-403.184482,-403.183538,-403.228253,34.774,-1954.7413632291,-1966.5893606581,-1977.851264681,-1820.0321236721
gdb_35871,N#CC1NCCC11CN1,2.13001,1.73719,1.19231,3.4361,75.04,-0.2531,0.0169,0.27,1076.8626,0.150295,-398.109451,-398.101376,-398.100432,-398.14293,30.515,-1741.198795511,-1752.1293747821,-1762.205286795,-1618.969454946
gdb_27390,NC1=NC(=N)N=C(N)O1,2.07232,2.01197,1.02202,6.8739,70.05,-0.2233,0.003,0.2263,1080.2169,0.103425,-466.240889,-466.233077,-466.232133,-466.273138,29.87,-1390.135747916,-1397.675268551,-1405.379196544,-1293.004257315
gdb_26516,CC12CC1N1C=CC=C21,3.79882,1.48138,1.23952,1.8356,83.34,-0.1971,0.0235,0.2206,1043.7071,0.149373,-364.787425,-364.780127,-364.779183,-364.818831,29.382,-1836.675544879,-1848.094953661,-1858.170865674,-1713.761591995
gdb_58903,CC(O)C12CN1CCC2,2.83733,1.20734,1.19378,2.1787,80.82,-0.229,0.071,0.3,1202.2628,0.194984,-404.33588,-404.326814,-404.325869,-404.369525,35.233,-2043.474900883,-2057.33845722,-2069.785725744,-1894.967993434
gdb_95782,CC1CCOC(C)C1=O,2.23089,1.61215,1.00156,2.6137,79.01,-0.2287,-0.0192,0.2095,1228.5491,0.182026,-424.262427,-424.253159,-424.252215,-424.296367,34.822,-2009.6534208011,-2022.501667576,-2034.356567604,-1868.06919264
gdb_121026,COCC1CC=CC1O,3.1577,0.98995,0.81428,1.0637,80.56,-0.2492,0.0106,0.2599,1454.5382,0.182185,-424.221672,-424.212147,-424.211203,-424.256584,34.876,-1984.0792915061,-1996.7662684681,-2008.621168496,-1843.1050020931
gdb_115311,CCC1NCC(O)C1=O,2.94145,1.15983,0.91979,2.2463,75.19,-0.2319,-0.0329,0.199,1313.2409,0.170964,-440.3036,-440.294358,-440.293414,-440.337887,34.48,-1886.8856775141,-1898.86105927,-1910.122963293,-1751.8965689431
gdb_92341,CC1CC2CC(CO2)O1,2.46842,1.71724,1.63657,0.955,76.69,-0.2403,0.0796,0.3199,984.3819,0.185608,-424.239301,-424.231767,-424.230823,-424.270858,30.981,-1995.1416476671,-2009.0779950481,-2020.932895076,-1852.0620655591
gdb_108279,CCC12CCN1C(=O)C2,3.03779,1.29632,1.06655,3.8426,78.91,-0.2371,-0.0005,0.2366,1193.6775,0.170847,-403.149744,-403.141137,-403.140193,-403.182991,32.838,-1927.015505573,-1939.3899830531,-1950.651887076,-1791.6298113141
gdb_82294,CC1(C)CN2CC2C1O,2.41501,1.62844,1.32496,1.4122,80.67,-0.2242,0.0679,0.2921,1087.4213,0.194285,-404.329698,-404.320741,-404.319796,-404.362506,35.808,-2039.595640245,-2053.5275950631,-2065.974863587,-1890.563507763
gdb_28127,c1c2c(oc1N)C=CC2,5.00661,1.25494,1.01096,1.7541,82.16,-0.1641,-0.0002,0.1638,1129.2452,0.126272,-400.77917,-400.771822,-400.770877,-400.810703,28.956,-1695.162225235,-1704.77252557,-1713.661818064,-1585.442904094
gdb_97399,CN=COC1C2COC12,4.09677,0.93096,0.87465,3.0144,76.19,-0.2417,0.0291,0.2708,1388.7117,0.146324,-439.020731,-439.012097,-439.011153,-439.054928,31.179,-1709.7254541071,-1720.305255847,-1730.38116786,-1588.050831498
gdb_50738,O=CC1COCCC1=O,2.50726,1.46139,0.99064,2.8245,68.67,-0.249,-0.0348,0.2143,1156.3887,0.135535,-458.991325,-458.983038,-458.982094,-459.025001,30.078,-1703.5438629481,-1713.4528575671,-1722.9357735751,-1588.279872283
gdb_125638,Cc1cc([nH]n1)OC=O,5.37244,0.86028,0.75968,1.6363,70.35,-0.2472,-0.021,0.2262,1427.6949,0.112426,-453.986817,-453.978381,-453.977437,-454.020742,29.624,-1540.182562451,-1548.220325232,-1556.51724923,-1438.085593133
gdb_77240,CC1(C)C(O)C1NC=O,2.26596,1.1694,0.97194,3.6856,78.12,-0.2296,0.0333,0.2629,1314.3323,0.168631,-440.295724,-440.285442,-440.284497,-440.331328,37.195,-1881.9434166301,-1893.266189026,-1904.52746554,-1747.780737412
gdb_122039,CCOCC(C=O)C#N,2.44707,0.88244,0.678,2.8908,74.35,-0.2729,-0.0543,0.2186,1640.8023,0.144227,-439.096621,-439.086225,-439.085281,-439.13383,34.628,-1757.3471121171,-1766.821242999,-1776.897155012,-1637.5625466161
gdb_42307,O=C(C#N)C1COC=N1,3.60052,1.20894,0.98615,3.9501,63.84,-0.2757,-0.0962,0.1796,1118.7137,0.089678,-452.766874,-452.759086,-452.758142,-452.800663,26.65,-1402.508970378,-1409.176253503,-1416.287185491,-1313.697621608
gdb_50836,C1CN(C1)C(=O)CC=O,3.33478,0.92769,0.78341,4.3301,75.58,-0.242,-0.0243,0.2178,1452.0041,0.146313,-439.108109,-439.098654,-439.097709,-439.144923,31.901,-1764.5559355091,-1774.62055236,-1784.695836864,-1644.523503953
gdb_55186,NC(=O)N1CC2OCC12,3.33794,1.35594,1.1196,3.254,69.01,-0.2395,0.0474,0.2869,1085.6693,0.137303,-455.137819,-455.129868,-455.128924,-455.170705,29.869,-1634.595056555,-1644.714266689,-1654.197182697,-1518.475143614
gdb_58038,CC(C)C(C#N)N(C)C,1.94795,1.37657,0.98796,3.9094,86.65,-0.2324,0.0301,0.2625,1342.9103,0.20355,-384.475194,-384.464132,-384.463188,-384.511147,40.097,-2118.624751214,-2132.1243523311,-2145.165244369,-1964.8285704041
gdb_37621,O1C2C3C4C1C=CC2N34,2.97743,2.37816,2.10026,0.3758,69.39,-0.2316,-0.0027,0.2289,751.0761,0.128496,-400.704419,-400.699114,-400.69817,-400.733679,23.735,-1648.255299976,-1659.147601198,-1668.037521201,-1537.109650878
gdb_109473,COC1C(=O)CC=C1C,2.038,1.72438,0.98058,2.2213,78.93,-0.226,-0.0253,0.2007,1218.2102,0.157244,-423.049666,-423.040274,-423.03933,-423.084385,33.871,-1876.4865983661,-1887.479928537,-1898.148836555,-1748.7621614881
gdb_84255,OC1C=C2CN3CC1C23,3.431,1.65863,1.43461,1.6442,77.2,-0.2095,-0.0056,0.2039,939.029,0.149777,-401.863765,-401.856874,-401.85593,-401.894671,28.548,-1747.9037291761,-1759.5779066121,-1769.653818625,-1624.4199981201
gdb_96466,OC1CCOCC2CC12,2.17702,1.82361,1.27492,1.7881,77.89,-0.2376,0.0619,0.2995,1068.9209,0.184928,-424.210976,-424.202893,-424.201949,-424.24303,32.73,-1977.3674552421,-1990.959300182,-2002.81420021,-1834.599745107
gdb_40483,C1OC1C12CC3C1CN23,3.42662,1.54885,1.31438,1.9896,75.95,-0.2321,0.0826,0.3147,999.0482,0.148419,-401.820689,-401.813597,-401.812653,-401.852424,28.121,-1720.8731514921,-1732.4211996191,-1742.497111632,-1597.909625397
gdb_10345,CCC(OC)C(N)=O,2.38844,1.66897,1.15777,3.7999,68.77,-0.2371,0.028,0.2651,1106.8975,0.162876,-402.22653,-402.216327,-402.215383,-402.262146,35.0,-1742.3716098321,-1752.854775186,-1763.524310713,-1617.343579127
gdb_132216,FC1=CC(=N)N=C(F)N1,1.96982,1.83578,0.95022,4.4952,61.37,-0.2281,-0.017,0.2111,1076.6619,0.077536,-518.091809,-518.084638,-518.083694,-518.123791,26.595,-1264.342156231,-1270.5074321561,-1277.0253681391,-1180.948720167
gdb_7996,CN1CC(O)C(=O)C1,2.86503,2.02831,1.5789,1.035,63.82,-0.2137,-0.0333,0.1804,869.0119,0.141936,-401.000635,-400.992685,-400.991741,-401.033397,29.382,-1600.963084191,-1611.082921834,-1620.566465351,-1487.515104572
gdb_33415,N#CC(C1CN1)N1CC1,2.53641,1.29394,0.95759,3.2983,76.78,-0.2571,0.0148,0.2719,1242.7106,0.147943,-398.070352,-398.06158,-398.060635,-398.104567,31.797,-1716.66382112,-1727.157026618,-1737.232311122,-1594.896327179
gdb_94151,OC1CNC1(C#N)C#N,1.95492,1.7303,1.20713,4.6296,67.24,-0.2854,-0.0336,0.2518,1041.2385,0.100671,-432.847489,-432.838974,-432.83803,-432.88102,30.415,-1440.824669918,-1447.924306744,-1455.628234737,-1345.113859693
gdb_123458,C(C1CO1)C1=CON=C1,5.08333,0.92758,0.82032,4.5002,70.32,-0.2563,-0.0099,0.2464,1340.9254,0.124862,-437.852098,-437.844425,-437.843481,-437.885595,27.792,-1604.2493488241,-1613.655081225,-1622.545001228,-1495.5064316871
gdb_76051,CN1C(C#C)C11CCC1,2.52275,1.33415,1.11846,1.0804,86.85,-0.2223,0.0329,0.2552,1197.0457,0.16911,-365.938243,-365.928962,-365.928017,-365.97214,35.091,-1930.972577327,-1942.9247412501,-1954.186017764,-1796.25078759
gdb_28640,Cc1ccc(cn1)C#C,5.69358,1.00031,0.85531,1.6294,91.27,-0.2362,-0.0384,0.1978,1313.0825,0.124625,-363.651417,-363.643218,-363.642274,-363.684642,30.502,-1751.671920721,-1760.748838406,-1769.638758409,-1643.27036848
gdb_8074,CC12CC(C1)N=CO2,3.72813,2.31891,1.85211,2.1972,67.35,-0.2459,0.0203,0.2662,769.1234,0.144132,-363.867396,-363.860916,-363.859972,-363.897469,26.421,-1654.030265303,-1665.073168685,-1674.556712202,-1539.1509376551
gdb_34800,C#CC1C2OC1C1CC21,4.24737,1.29528,1.22393,1.9405,77.32,-0.2492,0.0459,0.2951,1048.7929,0.136681,-384.594266,-384.587262,-384.586318,-384.625394,28.992,-1727.7374724431,-1738.4528161271,-1747.935732135,-1611.38663619
gdb_116616,CCN=C1OCC1CC,2.21115,1.10082,0.79687,1.9764,86.39,-0.2463,0.0306,0.2769,1535.3227,0.193215,-404.355903,-404.345669,-404.344725,-404.392496,36.274,-2056.03951359,-2069.170139415,-2081.618035448,-1909.382502673
gdb_45214,O=C1CC2CC3OC1C23,3.13325,1.76536,1.40446,3.8964,70.64,-0.234,-0.0313,0.2027,930.6715,0.137863,-421.818505,-421.811864,-421.81092,-421.849797,26.725,-1731.7736103311,-1742.716112273,-1752.199028281,-1615.2696618821
gdb_95503,CC1CCC=CC(O)C1,2.03569,1.44931,0.90721,1.3989,87.07,-0.2382,0.0174,0.2556,1345.5776,0.206695,-388.305401,-388.296142,-388.295198,-388.338982,36.435,-2172.9532254161,-2187.5848527691,-2200.625744807,-2018.0287834241
gdb_45483,O=C1CC2CCC3C2C13,2.84025,1.67546,1.48395,3.3253,77.46,-0.2317,-0.0101,0.2217,967.7668,0.162693,-385.926138,-385.91932,-385.918376,-385.957369,28.213,-1935.647519377,-1948.2566852231,-1958.925593241,-1805.990354779
gdb_34203,N#CC12CC3CC(C1)N23,3.92547,1.4362,1.26344,5.0257,75.9,-0.2482,0.0015,0.2497,1002.4372,0.138504,-380.831266,-380.824378,-380.823434,-380.862418,27.567,-1715.5819956041,-1726.3695028231,-1735.852418831,-1598.886029401
gdb_107938,CCC12CC3C1C3(C)C2,3.65657,1.15382,1.05358,0.2746,89.83,-0.2362,0.0838,0.3201,1282.6668,0.205649,-351.121349,-351.112424,-351.11148,-351.154501,35.395,-2194.1347917111,-2208.9766345791,-2222.017526617,-2039.19717203
gdb_113431,CC1CC2(C1)NC2CO,3.44448,0.9113,0.83081,2.5191,82.78,-0.2411,0.0755,0.3166,1480.8594,0.194034,-404.311825,-404.302322,-404.301377,-404.34669,35.952,-2028.380171888,-2041.9695067921,-2054.416775316,-1880.6388254191
gdb_123825,c1c2c([nH]n1)CCOC2,3.57887,1.50685,1.10018,2.3009,73.77,-0.2292,0.0224,0.2516,1055.9054,0.140667,-418.032836,-418.025948,-418.025003,-418.064136,27.146,-1705.393131971,-1716.1800116811,-1725.6623001801,-1588.5340134281
gdb_37428,C1C2C1C1CC=CCC21,3.04616,1.58425,1.27436,0.4138,85.55,-0.2329,0.0316,0.2646,1059.0132,0.186159,-349.936619,-349.929377,-349.928433,-349.968357,30.105,-2078.5576740551,-2092.6785090821,-2104.53340911,-1936.1037184201
gdb_104002,COC1(C)CC2CC12C,2.42943,1.39891,1.2591,1.0282,85.82,-0.2372,0.0854,0.3226,1184.4423,0.203959,-388.262673,-388.252934,-388.251989,-388.296428,37.715,-2146.1410208641,-2160.4714438971,-2173.511708426,-1991.3257654381
gdb_90570,OC1CC2C(CC=O)C12,3.13161,1.00022,0.91333,4.2373,76.19,-0.2387,-0.0138,0.2248,1325.3515,0.158089,-422.997461,-422.988603,-422.987659,-423.032007,32.734,-1843.7274910211,-1855.055910998,-1865.724819016,-1715.8944950861
gdb_18028,C1CC2=CCCOC12,3.74648,2.08287,1.49671,1.1692,74.4,-0.2332,0.017,0.2502,869.0336,0.156183,-347.791891,-347.785209,-347.784265,-347.822507,26.748,-1755.2543696021,-1767.0596964191,-1777.136235941,-1634.338405374
gdb_24636,c1cnccc1C2CC2,4.43923,1.09867,0.94636,2.9161,86.18,-0.2476,-0.018,0.2297,1247.4139,0.150942,-364.861195,-364.853872,-364.852928,-364.893449,28.58,-1882.9668838091,-1894.3706048661,-1904.446516879,-1760.5850585571
gdb_9702,CC1(CC=CC1)C=O,3.57893,1.56373,1.52873,2.6786,72.67,-0.2409,-0.0173,0.2235,930.2889,0.152954,-347.831192,-347.823091,-347.822146,-347.865155,29.743,-1779.916100811,-1790.830992357,-1800.90690437,-1661.1004092061
gdb_13635,COC(C)C1NC1C,3.47517,1.22113,1.20355,0.8512,75.71,-0.2457,0.0733,0.319,1163.2774,0.187246,-366.226129,-366.216464,-366.215519,-366.261079,34.641,-1878.4532115721,-1891.051709765,-1902.906609793,-1739.892321773
gdb_56163,CC(=O)NCC1(C)CN1,3.59807,0.81516,0.8,2.4463,80.75,-0.2427,0.0314,0.2741,1552.9809,0.181138,-420.421865,-420.411338,-420.410393,-420.45971,37.177,-1948.8270909041,-1960.884676339,-1972.738948858,-1809.333095222
gdb_127789,CN1N=NC=C(N)C1=N,2.50008,1.86225,1.07606,3.5419,78.93,-0.2113,-0.0469,0.1644,1065.7963,0.126099,-430.231795,-430.223769,-430.222825,-430.264067,30.78,-1520.762413919,-1529.945380625,-1538.835300628,-1410.530417925
gdb_6059,NC(=[NH2+])C#CC([O-])=O,5.58832,0.83726,0.82792,15.0512,77.7,-0.207,-0.0825,0.1245,1340.2604,0.081224,-414.632712,-414.623253,-414.622309,-414.668877,30.434,-1222.1691588681,-1226.898694201,-1233.417257693,-1143.975889887
gdb_110848,COC1C2OC(N)=NC12,2.76228,1.51255,1.29153,0.9906,68.84,-0.213,0.0498,0.2628,1038.8874,0.136711,-455.127927,-455.119775,-455.118831,-455.160639,30.805,-1628.3877375271,-1638.380818352,-1647.8637343601,-1512.15863802
gdb_22611,CC12OC1C(O)C2=NO,2.28383,1.60468,1.04349,2.1393,69.37,-0.246,-0.0095,0.2365,1125.7721,0.121685,-474.933006,-474.924249,-474.923304,-474.966329,32.554,-1518.3439942331,-1527.068879369,-1535.958171863,-1409.235866858
gdb_86665,CC1(C)C(O)CN1C=O,2.42793,1.26289,1.04541,4.2621,77.37,-0.2372,0.0303,0.2675,1231.7069,0.168435,-440.300227,-440.290104,-440.28916,-440.335735,36.419,-1884.7690896571,-1896.191635984,-1907.453540007,-1750.546169575
gdb_58226,CC(C)C(C)C1(C)CC1,2.25616,1.17693,1.00045,0.1286,95.29,-0.2604,0.0805,0.3409,1415.4003,0.25024,-353.558073,-353.546956,-353.546011,-353.593406,42.926,-2467.497792399,-2484.5183465151,-2499.930595064,-2287.1868463031
gdb_59289,CC(O)C1C=CCC1=O,2.67046,1.3793,1.13446,2.1601,76.46,-0.246,-0.0249,0.2211,1151.4451,0.158222,-423.057633,-423.048719,-423.047775,-423.091708,33.554,-1881.4859625691,-1892.779242042,-1903.44815006,-1753.357409895
gdb_21520,c1c(c(on1)N)C=O,3.61728,1.86282,1.23025,4.6408,60.64,-0.2413,-0.0397,0.2016,884.3048,0.084028,-414.669025,-414.662072,-414.661128,-414.7002,25.191,-1244.955893185,-1251.257966072,-1257.776529564,-1163.631354294
gdb_87007,OC1CC(C1)OCC=O,3.50006,0.82725,0.72365,2.5051,72.75,-0.2465,-0.0322,0.2144,1542.5401,0.156407,-460.137959,-460.128502,-460.127558,-460.17366,34.036,-1795.2153977401,-1806.167312317,-1816.836220335,-1667.851151028
gdb_72192,OC12CN3CC4C(C14)C23,3.06112,2.02828,1.60408,0.2129,73.57,-0.212,0.0707,0.2827,871.5454,0.150204,-401.885932,-401.879544,-401.8786,-401.916131,27.74,-1761.813721179,-1773.803535642,-1783.879447655,-1637.88634126
gdb_33247,COCCc1cocn1,5.84661,0.68505,0.65096,1.3189,74.49,-0.2427,0.0032,0.2459,1708.5441,0.147863,-439.104946,-439.096081,-439.095136,-439.140033,30.863,-1762.5711245421,-1773.0059717031,-1783.0812562071,-1641.4549849431
gdb_61361,CC(NC(=O)C#C)C=O,3.5468,0.78628,0.77792,3.2553,75.4,-0.2556,-0.0432,0.2124,1503.0505,0.120504,-437.886947,-437.876938,-437.875994,-437.923303,34.41,-1626.1174099651,-1634.057281342,-1642.947201345,-1519.168541059
gdb_99789,CC#CC(C)(CO)C#N,2.42685,0.95379,0.8492,3.6147,81.51,-0.2641,0.0158,0.2799,1470.7525,0.144554,-401.936691,-401.925875,-401.924931,-401.97383,37.256,-1793.6654505101,-1802.8766551211,-1812.952567134,-1674.0929830511
gdb_96460,CC1OCOCC2OC12,2.538,1.6863,1.15272,3.1357,71.85,-0.2633,0.0802,0.3435,1089.4337,0.159814,-460.138837,-460.130768,-460.129824,-460.171481,30.861,-1795.7663506421,-1807.589247711,-1818.258155729,-1666.483808917
gdb_59458,CC(C)C1OC1C(C)C,2.57811,0.97589,0.81067,1.6914,89.64,-0.2555,0.0747,0.3302,1584.6077,0.225869,-389.491077,-389.479822,-389.478877,-389.527747,41.281,-2289.1239665861,-2304.2801914631,-2318.506448002,-2122.766938123
gdb_13998,C#CC1NC11COC1,4.44704,1.43939,1.24979,1.764,68.14,-0.2477,0.0247,0.2723,966.0623,0.117839,-362.568295,-362.560811,-362.559867,-362.600289,27.652,-1466.684315808,-1475.320094666,-1483.617646173,-1366.381394721
gdb_23497,ON=C1C2CC3C2OC13,3.3452,1.52711,1.31064,1.8789,71.64,-0.2428,0.0031,0.2459,977.043,0.125572,-437.785948,-437.779229,-437.778285,-437.816999,27.289,-1562.7396284741,-1572.744004461,-1581.633924464,-1452.4618243231
gdb_109701,CCC1C(C)C11CCO1,2.69179,1.08349,0.94927,1.6323,86.45,-0.2166,0.0725,0.2891,1397.113,0.204344,-388.26395,-388.253864,-388.25292,-388.29928,36.969,-2146.9423498571,-2161.0550272671,-2174.095919305,-1993.1154211061
gdb_5616,CCc1c[nH]cc1O,3.22324,1.80115,1.25873,1.7779,70.71,-0.1857,0.0514,0.2371,977.1447,0.142585,-363.89788,-363.889565,-363.888621,-363.930582,30.793,-1673.159249659,-1683.050674026,-1692.534217543,-1559.9296431721
gdb_53071,CC#CC1=NCC(=N)N1,5.58104,0.77368,0.68527,4.6885,86.36,-0.2268,-0.0334,0.1934,1611.3534,0.124226,-396.934781,-396.925713,-396.924769,-396.970992,31.602,-1631.934418395,-1640.464775741,-1649.354695744,-1524.7903941901
gdb_330,NC(C#C)C#N,5.6601,2.84529,2.01169,2.5088,48.67,-0.2798,-0.003,0.2768,583.2106,0.072434,-264.171923,-264.165508,-264.164564,-264.201717,22.216,-1014.067721689,-1018.93028893,-1024.26411543,-950.642877023
gdb_79525,CC1C2C3CC1CC2O3,2.92603,1.68782,1.60203,1.8614,79.75,-0.2311,0.0817,0.3127,968.4289,0.186435,-387.100852,-387.093986,-387.093042,-387.131638,29.404,-2044.939506889,-2059.2956577911,-2071.150557819,-1901.6321390141
gdb_78868,CC1C2C3N2C1C31CO1,2.76555,1.81759,1.36463,0.1547,74.84,-0.2507,0.0681,0.3188,979.0284,0.148256,-401.865867,-401.858551,-401.857606,-401.897338,29.205,-1749.222753094,-1760.630239205,-1770.705523709,-1626.093564623
gdb_52470,CC#CC#CC(C)(C)C,4.38469,0.54392,0.54392,0.0412,108.42,-0.2248,0.0035,0.2283,2197.1626,0.178702,-349.930925,-349.919454,-349.91851,-349.969839,40.33,-2074.984637809,-2086.451737275,-2098.306637303,-1937.033686758
gdb_87368,CC1CC11N(C)CC1=O,2.15317,1.61188,1.09326,2.7701,81.61,-0.2151,-0.0192,0.1959,1177.1713,0.169113,-403.125523,-403.116312,-403.115367,-403.159359,34.628,-1911.816610084,-1923.8120721281,-1935.073348642,-1776.800518626
gdb_104807,CCC1(CO)CN=CO1,2.04679,1.5829,1.18711,2.2528,74.04,-0.2511,0.0218,0.273,1147.804,0.171033,-440.302778,-440.293591,-440.292647,-440.336803,34.139,-1886.3698651161,-1898.379759867,-1909.64166389,-1751.216349187
gdb_20423,c1nc([nH]n1)N2CC2,6.36229,1.55055,1.36582,2.5227,63.25,-0.2428,0.0143,0.2571,877.3033,0.110508,-374.895204,-374.888743,-374.887799,-374.927173,23.462,-1362.343374306,-1370.731287109,-1378.435842611,-1268.041949295
gdb_133374,c1(c(nc(=O)[nH]n1)F)N,3.2231,1.46783,1.00954,5.3897,61.39,-0.2327,-0.0754,0.1573,1042.1986,0.078609,-510.126806,-510.11957,-510.118626,-510.158623,27.208,-1234.258747262,-1240.382607593,-1246.900543576,-1150.366441543
gdb_49594,O=CC1C2CC2C2OC12,3.05737,1.46076,1.19266,3.2726,71.39,-0.2454,-0.0226,0.2228,1041.9259,0.136474,-421.805392,-421.798073,-421.797129,-421.837669,28.325,-1723.5450848141,-1734.0621356541,-1743.545051662,-1607.6592327301
gdb_16505,OC12CC1C1CC2O1,3.72816,2.30148,1.95329,2.7659,62.83,-0.2401,0.0758,0.3159,735.8182,0.131755,-383.67489,-383.668729,-383.667785,-383.704678,25.726,-1545.5019562441,-1555.856482253,-1564.747029765,-1437.181352664
gdb_103814,CCC1(O)CC1C(C)=O,2.65161,1.07343,0.93291,1.7664,80.61,-0.2422,-0.0132,0.2291,1380.6373,0.179022,-424.242343,-424.23183,-424.230886,-424.277962,38.295,-1997.0505300451,-2009.117528115,-2020.972428143,-1856.519889495
gdb_46697,O=C1COC2C3CN1C23,2.93128,2.01699,1.45861,3.5426,67.81,-0.2389,-0.0116,0.2273,883.1479,0.126495,-437.850167,-437.843626,-437.842682,-437.881104,26.177,-1603.0376289451,-1613.153701534,-1622.0436215371,-1492.688288768
gdb_23933,C#CC#Cc1ncco1,9.61341,0.70253,0.65469,1.498,94.98,-0.2343,-0.0634,0.1709,1580.2953,0.077407,-398.323045,-398.315536,-398.314592,-398.355647,27.232,-1409.624922438,-1415.5799828481,-1422.097918831,-1327.318331962
gdb_107143,CCC12CC1C1(CC1)C2,3.96061,0.9973,0.93342,0.3644,91.09,-0.2352,0.0891,0.3243,1396.1172,0.205535,-351.1199,-351.110851,-351.109907,-351.15354,35.643,-2193.22553117,-2207.9895629221,-2221.03045496,-2038.5941358811
gdb_110767,OCC1C2NC(=O)C12O,2.14116,1.41048,1.30707,4.1763,65.41,-0.2373,0.002,0.2394,1072.9327,0.123066,-474.991578,-474.982841,-474.981897,-475.025246,32.021,-1555.0984513811,-1563.835886697,-1572.7258067,-1446.206814611
gdb_108207,COC12COC(CO1)C2,3.18478,1.47745,1.35289,0.1947,70.33,-0.2432,0.0848,0.328,1025.6188,0.16027,-460.153004,-460.145211,-460.144266,-460.185229,30.386,-1804.6562706451,-1816.6523601981,-1827.3206407071,-1675.110802649
gdb_52247,O=CCOC1CC2OC12,5.48108,0.73798,0.70838,3.6262,69.46,-0.2566,-0.0297,0.2269,1554.2054,0.132968,-458.907936,-458.899232,-458.898288,-458.943044,30.466,-1651.2165149471,-1660.863838313,-1670.346754321,-1536.85111717
gdb_131191,c1c(c2n(n1)CC=C2)O,3.37681,1.63914,1.11117,3.6544,75.99,-0.1996,-0.0245,0.175,1018.7414,0.115286,-416.825289,-416.818253,-416.817308,-416.856691,27.117,-1575.4981414621,-1584.4150443521,-1592.711340841,-1472.073990609
gdb_21696,C(=O)c1c(non1)N,3.62417,1.90342,1.24963,5.0225,55.27,-0.2699,-0.0916,0.1783,862.6367,0.071899,-430.676386,-430.669567,-430.668623,-430.707667,24.095,-1100.97081559,-1106.46779443,-1112.393361917,-1026.09016662
gdb_89166,CC1CC2(C)C(C=O)C12,1.83716,1.59851,1.01225,3.5688,84.92,-0.2338,-0.0178,0.216,1262.0049,0.181038,-387.078894,-387.069524,-387.06858,-387.112874,35.276,-2031.1606642671,-2043.9455326331,-2055.800432661,-1889.857560138
gdb_23473,ON=C1COCC2OC12,3.12071,1.36294,1.04042,0.8509,68.99,-0.2545,-0.0113,0.2433,1112.4893,0.124679,-474.954759,-474.947098,-474.946154,-474.987122,29.173,-1531.9941975101,-1541.40683251,-1550.296752513,-1422.283661495
gdb_22652,C1C(=NO)C=C(N1)C=O,4.5335,0.93052,0.77718,1.4871,83.01,-0.2042,-0.0811,0.1232,1361.8336,0.112369,-453.925097,-453.91685,-453.915906,-453.958156,30.241,-1501.452706971,-1509.6090689531,-1517.905992951,-1398.812314859
gdb_119067,COCC1(CO)CC1O,2.00782,1.2514,0.88338,2.4671,76.09,-0.2477,0.0731,0.3208,1380.8674,0.180402,-461.324852,-461.314497,-461.313553,-461.360329,37.559,-1912.1498173631,-1924.315334346,-1936.170234374,-1771.2740468631
gdb_11476,COC1CCC(C)O1,3.22683,1.70054,1.3959,0.6383,70.79,-0.2553,0.0844,0.3397,991.3836,0.177226,-386.153955,-386.145402,-386.144458,-386.187296,31.312,-1845.4343155011,-1857.8420509581,-1869.10458249,-1712.601327854
gdb_120295,CC12CCC1N2CCO,2.68635,1.1573,0.98434,2.8982,83.27,-0.2425,0.0827,0.3253,1316.3183,0.193811,-404.304293,-404.294965,-404.294021,-404.338718,35.556,-2023.6537741,-2037.3529230791,-2049.800819112,-1875.636323671
gdb_23275,CC1OC2CC2C1=NO,2.7467,1.47407,1.13679,0.7367,75.32,-0.2332,0.0021,0.2353,1101.1078,0.146958,-439.03349,-439.025137,-439.024193,-439.066209,32.255,-1717.7318414381,-1728.487973207,-1738.56388522,-1595.1297605271
gdb_55131,[NH3+]C12CC1CC2C([O-])=O,2.51186,1.53842,1.15957,5.8232,71.75,-0.2331,0.0235,0.2566,1084.6614,0.148529,-439.087739,-439.079482,-439.078538,-439.120704,31.907,-1751.7735771791,-1762.5899498121,-1772.665861825,-1629.3258634821
gdb_31275,COc1c([nH]cn1)CO,2.76694,1.25296,0.89057,2.5585,73.31,-0.19,0.0285,0.2185,1278.7934,0.136514,-455.165781,-455.156702,-455.155758,-455.200547,31.973,-1652.1414632131,-1661.5528431951,-1671.0357592031,-1537.201267192
gdb_131985,c1c(c(n[nH]1)N)N(=O)=O,2.89782,1.61838,1.03926,4.0562,66.44,-0.2292,-0.0708,0.1584,1033.4085,0.091239,-486.007985,-486.000675,-485.99973,-486.039867,27.491,-1256.257330275,-1263.223307684,-1270.333612163,-1165.633108004
gdb_71352,OC12CN3C1C1(CN1)C23,3.34812,1.57064,1.24609,1.3961,73.29,-0.2433,0.0545,0.2978,1006.0237,0.136314,-417.868728,-417.861487,-417.860543,-417.900144,29.255,-1602.413884999,-1612.979254032,-1622.46217004,-1485.6275575
gdb_18804,C1C2C3CN2CCN13,3.12783,2.96372,2.41377,0.0571,69.86,-0.191,0.0928,0.2838,693.5703,0.158328,-343.910642,-343.905108,-343.904164,-343.939763,24.127,-1668.896581022,-1681.421660662,-1691.498200184,-1546.6823006731
gdb_111413,CCC1C2NC2C1OC,1.92825,1.60825,1.01936,2.1972,82.98,-0.2222,0.0757,0.2979,1266.1319,0.193398,-404.28879,-404.2791,-404.278156,-404.323832,35.569,-2013.925502073,-2027.3974927941,-2039.845388827,-1866.295224697
gdb_120367,COCC1N=COC1=O,3.37784,1.11311,0.88846,2.3297,66.12,-0.2655,-0.0293,0.2362,1277.6538,0.123646,-475.050717,-475.042195,-475.04125,-475.085048,29.554,-1592.2087061321,-1601.0810558831,-1609.970348377,-1483.733107829
gdb_107962,CC12OC3C1CC23CO,2.70323,1.37947,1.30714,1.9312,75.65,-0.2265,0.069,0.2955,1088.9801,0.157457,-422.934713,-422.926092,-422.925147,-422.967865,32.825,-1804.3525562891,-1815.8296958991,-1826.497976408,-1675.644812808
gdb_78781,CC1C2C3C2C(C)(O)C13,2.57996,1.74259,1.3339,1.4601,81.73,-0.2449,0.0749,0.3198,1052.8401,0.181881,-387.045489,-387.037,-387.036056,-387.077665,34.524,-2010.198726122,-2023.5364299171,-2035.391329945,-1867.7635957571
gdb_91499,OC1CC2CC11CCC21,2.49634,1.80454,1.47762,1.2548,82.98,-0.2344,0.0731,0.3075,998.9404,0.184834,-387.002603,-386.995234,-386.99429,-387.033775,31.433,-1983.2873751481,-1997.327889023,-2009.182789051,-1840.2222257471
gdb_89563,OC1CC2(C1)CC(O)C2,5.18564,0.80254,0.80106,2.3284,78.93,-0.2531,0.0745,0.3276,1484.0357,0.181793,-424.198282,-424.189266,-424.188322,-424.231993,35.166,-1969.4018559961,-1982.408235039,-1994.263135067,-1827.6739282741
gdb_86395,OC1CC(O)C2(O)CC12,2.53598,1.45142,1.10256,2.6954,70.81,-0.2495,0.0672,0.3167,1127.2541,0.158698,-460.148445,-460.139592,-460.138648,-460.181407,34.61,-1801.7954571141,-1813.126387127,-1823.795295145,-1672.712463251
gdb_30373,CN=C1N=CN(C)C=N1,5.03244,1.06281,0.88744,6.6087,84.96,-0.2135,-0.0334,0.1802,1305.3147,0.136646,-414.212414,-414.203492,-414.202548,-414.247783,30.741,-1657.204833334,-1666.714732229,-1676.197648237,-1542.538858746
gdb_90266,OC1CC23COC2CC13,3.41033,1.46834,1.22971,2.9601,74.84,-0.2344,0.0653,0.2996,1042.4868,0.15988,-422.965018,-422.957354,-422.95641,-422.997185,30.423,-1823.369216534,-1835.446882257,-1846.115790275,-1694.043376688
gdb_7341,CC(C)C(=O)CCO,4.26826,0.94408,0.87753,1.1386,71.67,-0.241,-0.0101,0.2309,1389.0533,0.173948,-386.162882,-386.152635,-386.151691,-386.198964,35.487,-1851.0360883441,-1862.380823555,-1873.643355087,-1719.923102866
gdb_42887,O=C1C2CCCCC1N2,2.22191,1.72007,1.48474,1.7884,78.16,-0.2384,-0.0165,0.2219,1019.6496,0.173963,-403.158889,-403.151258,-403.150314,-403.190761,30.674,-1932.7540753781,-1945.741001642,-1957.002905665,-1796.505556244
gdb_83526,OC1C2CCC1N1CC21,2.76816,1.73608,1.57509,1.0948,76.36,-0.2223,0.0631,0.2853,951.9152,0.174655,-403.124158,-403.117071,-403.116127,-403.15507,30.02,-1910.9600602991,-1924.288351459,-1935.550255482,-1774.1091325251
gdb_12276,CC1CC(CO)C1C,2.78088,1.48268,1.24547,1.2808,77.65,-0.2591,0.0754,0.3345,1109.0476,0.199417,-350.19359,-350.184151,-350.183206,-350.227414,35.064,-2006.638867565,-2020.2683630451,-2032.716259078,-1860.9940286651
gdb_40752,C1OC1C1CC2COC12,3.83934,1.12209,1.00209,3.1666,75.19,-0.2456,0.066,0.3117,1222.3304,0.159922,-422.960922,-422.953125,-422.95218,-422.99398,29.572,-1820.7989396701,-1832.7931466961,-1843.461427205,-1692.0322103431
gdb_132793,c1cnc(c(c1F)N)F,2.40696,1.78607,1.02625,2.3854,64.78,-0.2218,-0.0146,0.2072,1024.1876,0.08961,-502.057106,-502.049939,-502.048995,-502.088611,27.647,-1391.169882748,-1398.226848962,-1405.33778095,-1301.0997509241
gdb_55786,C1COC(=N1)CC(=O)N,4.45233,0.94818,0.79457,4.7994,70.46,-0.2398,0.0112,0.251,1384.0191,0.137021,-455.203268,-455.194523,-455.193578,-455.239114,30.773,-1675.664893096,-1685.285861084,-1694.768149583,-1561.402406795
gdb_11314,CC1OCC(C=O)=C1,5.38934,1.26435,1.09312,3.2499,70.65,-0.248,-0.0654,0.1827,1069.2196,0.129596,-383.76009,-383.752258,-383.751314,-383.79272,27.871,-1598.965723044,-1608.271681514,-1617.162229026,-1492.428500042
gdb_85706,CC1CC(C#C)C1C#N,2.43004,1.38895,1.01193,4.0088,82.15,-0.2686,0.0209,0.2895,1205.291,0.146475,-364.788312,-364.779173,-364.778229,-364.82227,33.877,-1837.2321453621,-1847.4963100751,-1857.572222088,-1715.9195954461
gdb_121617,CC(N)C(=O)OCCO,3.21325,0.78403,0.71866,1.0023,72.6,-0.2488,0.007,0.2558,1645.9574,0.1691,-477.446817,-477.435991,-477.435047,-477.484253,37.522,-1840.0797812041,-1851.060561195,-1862.322465218,-1706.810674802
gdb_122118,CCN(CCOC)C=O,1.91547,1.07092,0.7883,3.2077,81.3,-0.2366,0.0338,0.2704,1558.4985,0.192434,-441.50191,-441.491006,-441.490062,-441.539367,37.612,-2010.9843673901,-2023.6939346761,-2036.141830709,-1864.613500577
gdb_36838,C(C1CC1)C12CN(C1)C2,4.20482,0.93997,0.90285,2.0012,86.0,-0.2221,0.0823,0.3044,1395.9835,0.195824,-367.119188,-367.110958,-367.110014,-367.152751,32.351,-2044.1745734181,-2058.5633547881,-2071.011250821,-1895.8722339031
gdb_3940,c1([nH]c(nn1)O)O,7.84763,2.1922,1.71353,3.0015,43.75,-0.2207,0.0547,0.2753,644.8994,0.068384,-392.650949,-392.645218,-392.644274,-392.68019,21.373,-988.856920105,-994.147448484,-999.480647475,-921.82327118
gdb_88632,OC1CC1C1C2COC12,3.62249,1.0616,0.98354,1.663,75.43,-0.2304,0.0756,0.306,1254.779,0.1591,-422.950543,-422.942326,-422.941382,-422.984098,31.551,-1814.2860237591,-1826.016677005,-1836.685585023,-1685.8311664051
gdb_12675,CC1COC(=O)C1O,2.71336,2.30505,1.52784,3.2721,59.8,-0.2742,0.0017,0.2759,849.8856,0.130937,-420.92303,-420.915476,-420.914532,-420.954748,28.1,-1564.536186741,-1574.015965204,-1582.906512716,-1457.170651859
gdb_2875,C#CC1CC=CC1,6.71526,1.88683,1.57022,0.6745,67.72,-0.2431,0.0221,0.2652,779.235,0.12557,-271.361537,-271.354967,-271.354023,-271.39192,24.991,-1526.069885041,-1535.279834634,-1543.57801365,-1427.7618150651
gdb_85447,CC1OC(=N)CC11CO1,2.61006,1.48991,1.11443,3.6516,73.21,-0.2574,0.0248,0.2822,1119.629,0.147271,-439.089879,-439.081603,-439.080659,-439.12299,31.436,-1753.116446439,-1763.920896401,-1773.996808414,-1630.760349056
gdb_115299,CCC1CCC(C)=CC1,3.81274,0.8837,0.75901,0.2352,96.01,-0.225,0.0364,0.2614,1623.1067,0.229837,-352.393765,-352.383937,-352.382993,-352.428186,37.849,-2364.735663541,-2380.7879712701,-2395.014855318,-2197.223391009
gdb_22134,CC(CC1(C)CO1)=NO,3.36157,0.93564,0.85632,1.3906,78.8,-0.2411,0.0115,0.2526,1413.7186,0.167326,-440.234794,-440.224463,-440.223519,-440.270941,37.164,-1843.7092932601,-1855.0013177151,-1866.2632217381,-1709.8873514291
gdb_28423,Cc1ccc(c(c1)C)C,2.9475,1.28324,0.90907,0.3279,95.15,-0.222,0.0105,0.2325,1337.9447,0.182515,-350.044901,-350.035433,-350.034489,-350.079764,35.205,-2146.505603593,-2159.2296035861,-2171.084503614,-2006.0126135831
gdb_36171,N#CCC12CC3C1CC23,3.58413,1.22244,1.11466,3.9471,80.21,-0.3007,0.0356,0.3362,1129.9143,0.148639,-364.755364,-364.747885,-364.746941,-364.787787,29.145,-1816.55697883,-1827.862808483,-1837.938720496,-1694.281202599
gdb_101027,CCC(O)C1(CO)CO1,2.79668,1.07113,0.85775,0.5752,74.36,-0.2647,0.0683,0.333,1401.1671,0.18082,-461.339321,-461.329332,-461.328387,-461.374246,37.26,-1921.2292450841,-1933.6244303611,-1945.4787028801,-1780.0070896161
gdb_129275,N=C1ON=C2C3CC3N12,3.46308,1.72205,1.28989,4.3528,68.75,-0.2289,-0.0156,0.2133,930.0418,0.102381,-432.78462,-432.778154,-432.777209,-432.815529,25.545,-1401.373806597,-1409.759209364,-1417.462509848,-1304.017667774
gdb_5335,c1c(cn2c1CC2)O,6.32551,1.57399,1.28773,2.0333,69.31,-0.1819,0.0466,0.2284,908.1939,0.120514,-362.655964,-362.649093,-362.648149,-362.686964,26.052,-1521.697402329,-1530.717844204,-1539.015395711,-1420.770737296
gdb_102875,CCC(OC=NC)C=O,2.39337,0.84357,0.65719,2.3701,81.37,-0.2503,-0.0404,0.2099,1734.7799,0.166431,-440.290533,-440.279555,-440.278611,-440.32911,36.955,-1878.686017411,-1889.572043543,-1900.833947566,-1746.38892245
gdb_109370,C1COC(=O)C(=C1)CO,2.56106,1.41343,0.94407,3.4424,71.74,-0.2606,-0.0382,0.2224,1203.4974,0.136392,-459.003944,-458.995473,-458.994529,-459.03733,30.968,-1711.4623990191,-1721.2559319821,-1730.7388479901,-1596.0164307441
gdb_12546,OC1CCCC=CC1,3.15585,1.75522,1.21504,1.1329,76.05,-0.2375,0.0188,0.2563,1019.8127,0.178942,-349.017545,-349.00966,-349.008716,-349.049531,30.805,-1896.511665574,-1909.3392045521,-1920.601736084,-1763.0844269041
gdb_19593,OC1C2CC1C1NC21,4.16663,1.99465,1.85893,1.7371,66.72,-0.2221,0.0779,0.2999,774.3517,0.145017,-363.796139,-363.790001,-363.789057,-363.825889,25.961,-1609.31585649,-1620.5733679501,-1630.056911467,-1494.233843435
gdb_114446,CCC1CC2C3CC2C13,4.27388,1.09797,1.02106,0.1375,89.56,-0.2834,0.0935,0.3769,1290.6122,0.208368,-351.128904,-351.120991,-351.120047,-351.161294,32.169,-2198.875622206,-2214.3525041821,-2227.39339622,-2043.4598406671
gdb_65505,CC1(CC2CC12)N1CC1,3.35499,1.22105,1.1863,0.839,86.22,-0.2231,0.0869,0.31,1182.168,0.19408,-367.14687,-367.138281,-367.137337,-367.180051,34.275,-2061.545277556,-2075.7087831951,-2088.156679228,-1913.0032296031
gdb_128051,CNC(=N)c1ccno1,4.37055,1.07213,0.86566,0.7106,75.31,-0.2298,-0.0463,0.1835,1289.028,0.1249,-434.066949,-434.058169,-434.057224,-434.102069,30.516,-1578.1951751441,-1586.9056275731,-1595.794920067,-1470.110514948
gdb_65501,OC1(CC2(CN2)C1)C=O,3.65879,1.07589,0.96894,2.307,73.54,-0.2511,-0.038,0.2131,1235.037,0.146325,-439.054138,-439.04567,-439.044726,-439.087317,32.485,-1730.6886472701,-1741.372615504,-1751.448527517,-1608.3752204991
gdb_28885,Cc1c(ncnc1O)N,2.41154,1.85508,1.05598,2.2746,74.98,-0.2272,-0.0035,0.2237,1076.0381,0.126696,-434.154611,-434.146543,-434.145598,-434.186968,30.823,-1633.203869102,-1642.361107939,-1651.250400433,-1523.385401539
gdb_29319,Cc1c[nH]c(c1O)C#N,3.35643,1.27592,0.92979,3.8734,78.12,-0.2185,-0.0151,0.2033,1189.2282,0.113307,-416.867235,-416.858562,-416.857617,-416.900679,31.351,-1601.819633976,-1609.7093046331,-1618.005601122,-1499.6768565011
gdb_96299,CN1CCCCC(=O)C1,2.20909,1.48745,1.01806,3.0453,82.93,-0.2151,-0.0183,0.1968,1249.5467,0.195441,-404.359435,-404.350294,-404.34935,-404.393562,34.353,-2058.2558753781,-2072.0723685401,-2084.520264573,-1910.051427267
gdb_72738,CC12CCC11CCC1C2,2.40744,1.65546,1.48148,0.0723,88.93,-0.2438,0.0836,0.3274,1069.4523,0.20664,-351.124186,-351.115833,-351.114889,-351.156718,33.934,-2195.9150347441,-2211.1158127601,-2224.156704798,-2040.5883594831
gdb_2553,COC(CO)CO,3.58012,1.94128,1.34942,1.0933,56.52,-0.2501,0.0627,0.3127,891.008,0.146813,-383.966179,-383.957419,-383.956475,-384.000431,30.075,-1495.1180036161,-1504.72893146,-1514.213102486,-1385.098733173
gdb_75925,OC1C(=N)OCC11CN1,2.74228,1.60284,1.14985,1.0254,69.49,-0.2566,0.0126,0.2693,1051.6099,0.13733,-455.1297,-455.121788,-455.120844,-455.162112,30.413,-1629.5003109841,-1639.643993969,-1649.126909977,-1513.082958777
gdb_132093,CC1=C(F)N=CC(=N)O1,3.00044,1.46945,0.99246,0.6415,72.51,-0.2246,-0.0803,0.1443,1098.7716,0.099903,-477.991405,-477.983661,-477.982716,-478.023987,28.531,-1446.501743841,-1454.085190106,-1461.78849059,-1350.334734573
gdb_14556,CCC1(O)C2CCC12,3.21355,1.72977,1.43081,1.3063,74.36,-0.2411,0.0703,0.3114,974.9702,0.176548,-348.973328,-348.965032,-348.964088,-349.005677,32.17,-1868.765100121,-1881.3347329,-1892.597264432,-1735.565647218
gdb_65977,CC1(CCC1=O)C1CO1,2.70371,1.289,1.13757,1.3839,75.54,-0.242,-0.0265,0.2154,1159.581,0.157307,-423.011309,-423.002241,-423.001297,-423.046017,33.211,-1852.4172356531,-1863.6138787401,-1874.2827867581,-1724.6858961761
gdb_22270,CC1NC1(C)C(C)=NO,2.70299,1.07861,0.91974,1.0828,82.92,-0.2364,0.0045,0.2409,1378.6609,0.179527,-420.352534,-420.341842,-420.340898,-420.388324,38.847,-1905.321264425,-1917.2753108751,-1929.130210903,-1764.5377377481
gdb_46183,O=C1OCC1(C#C)C#N,1.92616,1.66738,1.30195,4.4092,65.35,-0.2922,-0.0318,0.2604,1011.2179,0.075894,-435.468599,-435.4605,-435.459556,-435.50167,28.579,-1364.2855146611,-1369.869717252,-1376.387653235,-1282.017202234
gdb_111012,COC1C2CCC1(C)O2,2.4725,1.47806,1.25022,1.5895,78.36,-0.2417,0.0813,0.323,1136.6959,0.182156,-424.208317,-424.199455,-424.19851,-424.241765,33.757,-1975.6989088111,-1988.80192424,-2000.656196759,-1833.8059462221
gdb_85097,CC1NC(=N)C1(O)C#N,2.02262,1.61014,1.26722,5.6342,71.74,-0.258,-0.0067,0.2513,1071.2634,0.123047,-434.066644,-434.057465,-434.056521,-434.100459,33.368,-1578.003784899,-1586.463861237,-1595.35378124,-1469.100225458
gdb_60526,CC(C)(C)C(O)C1CN1,2.46965,1.15242,0.9897,1.5349,84.79,-0.2457,0.0688,0.3145,1354.1742,0.215208,-405.524965,-405.514109,-405.513165,-405.560478,40.971,-2161.7848202341,-2176.3022409491,-2189.936128992,-2001.079137825
gdb_37136,C1C2N1C13CC21OCC3,3.39466,1.66702,1.63033,0.6435,73.53,-0.2023,0.055,0.2573,910.3929,0.148987,-401.840163,-401.833362,-401.832417,-401.870969,28.4,-1733.0932617581,-1744.8239150041,-1754.899199508,-1609.546779802
gdb_44753,O=C1CC2CC(O2)C=C1,2.98578,1.62026,1.25296,3.2597,74.15,-0.245,-0.0641,0.1809,1003.0821,0.137859,-421.833233,-421.826123,-421.825179,-421.865177,27.95,-1741.0155628831,-1751.6637631041,-1761.146679112,-1624.9207503021
gdb_66112,CC1(OCC2OC12)C#N,2.71741,1.52296,1.37211,2.5484,68.17,-0.2855,0.0139,0.2994,993.2703,0.123729,-437.88022,-437.872295,-437.871351,-437.912594,29.782,-1621.8961569221,-1631.143757055,-1640.033677058,-1512.4485471781
gdb_12126,CC12CC1C1(O)CC21,3.73026,1.70752,1.6749,1.0064,71.55,-0.2049,0.0815,0.2864,884.9915,0.152633,-347.731288,-347.723728,-347.722783,-347.762368,30.446,-1717.2254416751,-1728.4798155901,-1738.555727603,-1596.600641623
gdb_79255,CC12OC3C(O1)C3C2O,2.45915,2.19097,1.62503,1.3309,65.08,-0.2361,0.0791,0.3152,876.9241,0.136683,-458.953805,-458.946729,-458.945785,-458.984839,29.028,-1679.9997252681,-1690.668633286,-1700.151549294,-1563.077855825
gdb_125967,CC1CN1C1=CNN=C1,3.66867,1.17889,1.04195,2.4053,78.43,-0.1981,0.0246,0.2227,1183.5853,0.149475,-398.115615,-398.10751,-398.106566,-398.148774,30.63,-1745.066760987,-1755.978514988,-1766.054427001,-1622.636617542
gdb_99458,CCC(C#C)C(=O)C#N,2.21336,1.24424,0.85873,3.4768,76.7,-0.2843,-0.0908,0.1935,1317.6271,0.120761,-400.73388,-400.723946,-400.723002,-400.769557,34.412,-1666.7423426251,-1674.7299046861,-1683.619824689,-1559.6234187801
gdb_21712,c1c(non1)N=CN,8.42776,1.16643,1.03333,5.9169,62.61,-0.2384,-0.0375,0.2009,1042.6656,0.084523,-410.806079,-410.799011,-410.798067,-410.837818,24.665,-1170.083401832,-1176.312683675,-1182.831247167,-1088.752587851
gdb_44857,O=C1CC2OC1C1CC21,3.33944,1.65425,1.47736,2.6457,70.51,-0.2329,-0.0163,0.2166,922.3925,0.138522,-421.838109,-421.831694,-421.830749,-421.868765,26.775,-1744.075296767,-1755.1596157431,-1764.6419042421,-1627.172252594
gdb_46371,O=C1OCC1C1COC1,3.48379,1.10391,0.88754,3.4075,67.73,-0.2571,0.0022,0.2593,1258.6045,0.136436,-458.958149,-458.950008,-458.949063,-458.992567,28.569,-1682.7256243641,-1692.7262352971,-1702.208523796,-1567.9272453771
gdb_59261,CC(O)C1C2OCC12O,2.50895,1.25733,1.12776,2.1419,71.41,-0.2268,0.0601,0.2869,1188.7874,0.157089,-460.104268,-460.095031,-460.094086,-460.138319,34.831,-1774.0739920211,-1785.1639585781,-1795.8322390871,-1645.6743554591
gdb_18280,OCC1OCC2OC12,4.3504,1.63264,1.35218,2.8936,60.13,-0.2524,0.0844,0.3368,906.0261,0.131066,-420.850028,-420.842906,-420.841962,-420.881609,26.609,-1518.7267747231,-1528.4776370741,-1537.3681845861,-1411.2752711081
gdb_118232,CC(CCO)CC1CC1,3.77653,0.60805,0.57311,1.3991,89.89,-0.261,0.0806,0.3416,2034.1284,0.227643,-389.477422,-389.466372,-389.465428,-389.514627,40.161,-2280.555331191,-2295.840195413,-2310.067079461,-2114.5340200431
gdb_3734,CCn1cnnn1,7.2626,2.01943,1.77465,5.837,54.5,-0.2805,-0.0133,0.2672,709.8487,0.103318,-336.802659,-336.796362,-336.795418,-336.833664,21.645,-1208.118604849,-1215.720248875,-1222.832435881,-1122.339379567
gdb_31726,CNc1cc(co1)OC,6.15644,0.85235,0.76208,1.0215,77.64,-0.1736,0.0495,0.2231,1496.5221,0.147169,-439.090058,-439.080781,-439.079837,-439.124551,33.385,-1753.22877055,-1763.405084003,-1773.480996016,-1631.739890605
gdb_36872,C1COC(=N1)CN2CC2,4.44427,0.93124,0.88204,0.3848,77.48,-0.2349,0.0219,0.2568,1385.3538,0.16061,-419.1871,-419.178574,-419.17763,-419.221997,30.414,-1801.852560433,-1813.3886858891,-1824.057593907,-1673.879629991
gdb_64935,CC1(CO1)C#CC1CO1,4.43284,0.6957,0.6532,1.6505,80.54,-0.2558,0.0118,0.2677,1718.4272,0.133192,-421.747731,-421.738473,-421.737529,-421.783628,32.634,-1687.3622883651,-1696.662599254,-1706.145515262,-1573.7480188611
gdb_114897,COC1CC2CCOC12,2.78141,1.49883,1.21468,1.039,77.84,-0.2256,0.0714,0.2969,1113.6134,0.184014,-424.211598,-424.203319,-424.202375,-424.244589,31.867,-1977.7577658401,-1991.2266190161,-2003.081519044,-1835.5780316381
gdb_76524,CC1C(C)C11COC1=O,2.54275,1.18681,1.17922,4.5773,76.49,-0.2641,0.0122,0.2762,1199.5996,0.158404,-423.046464,-423.037365,-423.036421,-423.080321,33.233,-1874.4773145481,-1885.6545048561,-1896.3234128741,-1746.2119649121
gdb_54355,CC(=O)C1(CCC1)C=O,2.092,1.52581,1.18276,3.2894,76.16,-0.2462,-0.0336,0.2125,1144.654,0.156394,-423.045794,-423.036153,-423.035209,-423.081107,34.186,-1874.0568835181,-1884.893963948,-1895.562871966,-1746.7051869861
gdb_122646,OCCCC1CCC1O,3.5136,0.67701,0.60975,1.6082,82.52,-0.2535,0.073,0.3264,1866.0655,0.204666,-425.4078,-425.397301,-425.396357,-425.444106,38.051,-2100.5336667441,-2114.3865554281,-2127.427447466,-1947.063163105
gdb_64953,CC1(CC1)C(=O)C1CO1,3.34078,1.10922,0.95194,3.5978,77.42,-0.2474,-0.0309,0.2165,1283.4894,0.157515,-423.006066,-422.996999,-422.996055,-423.040953,33.409,-1849.127205966,-1860.3244765621,-1870.9933845801,-1721.5081906001
gdb_119137,CC(C)C1(CC1)CCO,2.25305,0.98589,0.85911,1.4281,88.5,-0.2596,0.0803,0.3399,1532.0606,0.227149,-389.477552,-389.466541,-389.465597,-389.513897,41.08,-2280.6369073611,-2295.9462444341,-2310.173128482,-2114.0759384731
gdb_35915,N#CC1COCC2CC12,2.75532,1.51991,1.20393,4.7273,75.0,-0.2691,0.0319,0.301,1059.8316,0.15034,-401.952138,-401.94455,-401.943606,-401.984396,29.399,-1803.358582033,-1814.595385696,-1824.671297709,-1680.723243145
gdb_109409,CCC1C(=O)C2OC12C,2.3202,1.43477,1.05045,3.1288,76.1,-0.237,-0.0267,0.2103,1212.1364,0.156645,-423.014036,-423.004753,-423.003809,-423.048243,34.008,-1854.128452696,-1865.190181348,-1875.859089366,-1726.08273121
gdb_30936,CCC1=C(C)NC(=N)O1,2.25427,1.39785,0.91449,3.7872,81.69,-0.1827,0.0377,0.2204,1308.7399,0.158611,-419.252607,-419.242935,-419.241991,-419.287478,34.929,-1842.9587924961,-1853.7757926381,-1864.444700656,-1714.9695468201
gdb_103107,CN1C(C#N)C1(C)CO,2.91242,1.10795,1.01724,2.3087,77.08,-0.2512,0.0089,0.2601,1246.4328,0.157231,-419.188034,-419.177954,-419.177009,-419.222981,36.185,-1802.438653839,-1812.999630309,-1823.667910818,-1674.497098847
gdb_113311,CCC1CC1(CO)C#C,2.55856,1.00153,0.82603,1.5922,86.66,-0.2468,0.0444,0.2913,1485.5522,0.179903,-387.044166,-387.033699,-387.032755,-387.079785,38.477,-2009.3685317151,-2021.4650227081,-2033.319922736,-1869.0939148371
gdb_76780,CC1N(C)C(=O)C11CN1,2.2583,1.60506,1.06797,5.0492,78.58,-0.236,0.026,0.262,1170.7685,0.158668,-419.201695,-419.192355,-419.19141,-419.235884,33.688,-1811.011054288,-1822.0363874181,-1832.704667927,-1682.593847474
gdb_118065,CCCC(O)C(C)CO,3.5094,0.68354,0.60044,0.1881,86.03,-0.2567,0.0733,0.33,1937.8386,0.22608,-426.629968,-426.618032,-426.617087,-426.667599,42.828,-2239.6034663421,-2254.3317300811,-2268.5579866201,-2073.593450356
gdb_130055,C(=O)n1nc(c(n1)N)N,3.63898,1.20071,0.90523,5.5663,72.79,-0.2228,-0.0412,0.1816,1194.4072,0.102906,-466.205955,-466.19796,-466.197016,-466.23844,29.595,-1368.21434851,-1375.639034998,-1383.342962991,-1271.230950033
gdb_90373,CC1OC2C(=O)CC12C,2.32028,1.51955,1.25245,3.882,75.65,-0.2317,-0.0318,0.2,1104.3939,0.157241,-423.015573,-423.006821,-423.005877,-423.048903,33.224,-1855.0929340291,-1866.4878699601,-1877.156777978,-1726.4968871501
gdb_1218,C(C#N)OC(=O)N,6.60328,1.4864,1.41258,4.0484,47.92,-0.2932,0.0042,0.2974,825.4474,0.078117,-376.622353,-376.615107,-376.614163,-376.655056,24.187,-1119.516844085,-1124.745876582,-1130.672071578,-1048.278257351
gdb_50906,N=COC(C#C)C1CN1,1.95329,1.38352,0.89573,3.4108,76.9,-0.2499,0.0073,0.2572,1296.5517,0.134313,-417.92928,-417.919893,-417.918949,-417.964578,33.099,-1640.410809967,-1649.629544686,-1659.112460694,-1526.060472406
gdb_89193,CC1CC2(C)C1OC2=O,2.50341,1.54966,1.21266,4.1151,75.07,-0.2655,0.0132,0.2786,1104.8501,0.158686,-423.05167,-423.043043,-423.042098,-423.084781,32.504,-1877.7441264021,-1889.2175009581,-1899.8857814671,-1749.0106550521
gdb_120449,COCC1CC(C)(C)O1,4.13691,0.76592,0.7433,1.1776,83.18,-0.2424,0.0792,0.3216,1677.5281,0.202793,-425.411937,-425.40131,-425.400365,-425.44829,38.356,-2103.1296714771,-2116.9022390091,-2129.942503538,-1949.688660761
gdb_56637,CC(C#N)C1(C)OC1C,2.10063,1.29339,1.11324,2.3146,79.14,-0.2761,0.0313,0.3074,1240.3563,0.168036,-403.159564,-403.149249,-403.148305,-403.195027,37.126,-1933.177643953,-1944.4803360611,-1955.742240084,-1799.182509638
gdb_54447,NC(=O)C12CN1C(=O)C2,3.64298,1.18943,1.07636,2.1909,66.09,-0.2582,-0.0245,0.2337,1107.872,0.11238,-453.958666,-453.950648,-453.949704,-453.991684,29.983,-1522.517556592,-1530.817618135,-1539.114542133,-1419.8514366111
gdb_123144,CCCOCCC(C)C,5.51818,0.45764,0.43632,0.8519,94.99,-0.2474,0.0838,0.3312,2663.6484,0.24926,-390.70117,-390.688914,-390.68797,-390.740202,42.997,-2420.616595009,-2436.921788865,-2452.334664923,-2242.370781032
gdb_100091,CCC(C)(O)CC(N)=O,3.26056,0.91989,0.86421,4.1655,78.69,-0.2328,0.0376,0.2704,1453.7252,0.191698,-441.533935,-441.522991,-441.522047,-441.569903,40.633,-2031.0803431151,-2043.764810041,-2056.212706074,-1883.7751154011
gdb_8207,CC12CC1(O)CCC2,2.70307,2.28187,1.59914,1.2031,74.41,-0.2476,0.0801,0.3277,896.5637,0.177717,-349.013657,-349.005739,-349.004795,-349.045059,31.692,-1894.0719105821,-1906.8787417631,-1918.141273295,-1760.278206656
gdb_43888,N=C1NC2(COC12)C#C,3.08274,1.41271,1.12366,3.7923,74.97,-0.2413,0.0022,0.2435,1068.3029,0.111867,-416.728255,-416.72044,-416.719496,-416.760517,29.987,-1514.608433156,-1523.036506535,-1531.333430533,-1411.723940043
gdb_10438,C#CC1(CC#N)CN1,2.86264,1.76315,1.27314,4.6412,67.81,-0.2587,0.0157,0.2745,947.7357,0.106177,-341.534712,-341.526773,-341.525828,-341.567328,28.699,-1433.6823624801,-1441.1440719991,-1448.847999992,-1340.40314963
gdb_116868,CCCC#CC(C)C#C,3.73578,0.55927,0.51004,0.7823,94.96,-0.2457,0.042,0.2878,2235.7101,0.179083,-349.902892,-349.891635,-349.890691,-349.941801,39.488,-2057.3936780121,-2068.9950644041,-2080.849964432,-1919.4395894161
gdb_21994,c1coc(cc1=NO)O,4.02583,1.11951,0.87593,2.7894,72.57,-0.1907,-0.0179,0.1728,1215.1239,0.100941,-473.807948,-473.800129,-473.799185,-473.840159,29.664,-1440.2115936251,-1447.7479767151,-1455.4519047081,-1343.776638014
gdb_48541,O=CC12C3CC1OC2C3,2.86181,1.50712,1.4817,2.8813,72.79,-0.245,-0.0355,0.2095,973.1772,0.136383,-421.782671,-421.775465,-421.774521,-421.814765,27.75,-1709.2874528251,-1719.8754121821,-1729.35832819,-1593.2867665941
gdb_56011,NC(=O)NC1CCC=C1,4.37374,0.83401,0.81622,3.5261,79.4,-0.2359,0.0178,0.2537,1471.5624,0.161073,-419.262491,-419.25358,-419.252635,-419.297273,33.19,-1849.161091452,-1860.455625943,-1871.123906452,-1721.115997475
gdb_110569,COC1C2C3OC2(C)C13,3.88238,1.15559,1.04221,2.2738,75.89,-0.2269,0.0856,0.3125,1213.4258,0.157227,-422.926096,-422.917656,-422.916712,-422.959192,31.992,-1798.945311236,-1810.536029975,-1821.204937993,-1670.202427251
gdb_53996,CC(=O)C(C=O)(C=O)O,1.89249,1.52356,1.43413,1.0902,65.0,-0.2638,-0.0686,0.1952,1033.5785,0.106817,-494.931024,-494.921358,-494.920413,-494.966088,33.431,-1529.3712098901,-1536.637136601,-1544.9334330901,-1428.0931398171
gdb_100333,CCC(C)(CO)CC#N,2.38278,1.11478,0.93689,4.8312,81.91,-0.2816,0.0327,0.3143,1352.5323,0.191839,-404.368882,-404.357899,-404.356955,-404.405018,39.737,-2064.1839529011,-2076.844574485,-2089.292470518,-1917.240170371
gdb_43011,O=C1C2CC2OC2CC12,2.31524,2.0134,1.33734,2.4442,72.18,-0.2406,-0.0165,0.2241,968.2611,0.137312,-421.809686,-421.802556,-421.801612,-421.841192,28.566,-1726.2396084601,-1736.875258501,-1746.358174509,-1609.8699469371
gdb_75075,CC1=CCC(=O)N1C=O,2.24121,1.79992,1.01072,5.7883,74.07,-0.237,-0.0315,0.2055,1122.6739,0.123594,-437.955506,-437.94723,-437.946286,-437.988496,30.422,-1669.1387994961,-1678.16614397,-1687.056063973,-1560.0777352961
gdb_16403,O=C1CCN2CC1C2,3.54134,2.17684,1.71784,1.7166,67.14,-0.2227,-0.0121,0.2105,796.7938,0.144788,-363.853708,-363.847191,-363.846247,-363.884659,25.605,-1645.440922111,-1656.4606076601,-1665.944151177,-1531.112547365
gdb_34596,N#CC1=CCC2CC1N2,3.58436,1.31423,1.13021,5.1068,80.01,-0.2425,-0.0449,0.1976,1087.2036,0.139456,-380.867678,-380.86066,-380.859716,-380.899094,28.003,-1738.430853312,-1749.1367843611,-1758.619700369,-1621.900549485
gdb_42663,O=C1C2C3CCC1CN23,2.51777,1.90928,1.69262,2.876,74.04,-0.235,-0.0188,0.2161,903.1456,0.151592,-401.965894,-401.959214,-401.958269,-401.996893,27.194,-1811.9905958371,-1823.797177672,-1833.872462176,-1688.5652231181
gdb_78977,OC1C2C3C4C3C1OC24,3.08894,2.03545,1.76452,0.6921,68.54,-0.2405,0.0679,0.3085,824.9458,0.139163,-421.79105,-421.785054,-421.78411,-421.821052,25.966,-1714.5453507361,-1725.8925959831,-1735.375511991,-1597.2319156771
gdb_12011,CC1(O)CCC2NC12,3.16176,2.00783,1.73936,0.2408,70.25,-0.2345,0.0772,0.3117,857.6669,0.166418,-365.055121,-365.047452,-365.046508,-365.086387,30.63,-1771.486772414,-1783.560673083,-1794.23020861,-1643.985101231
gdb_87125,CC1OC1(C)C(C)(C)O,2.47071,1.23426,1.14327,1.897,81.42,-0.253,0.0783,0.3313,1263.4026,0.201615,-425.428011,-425.417159,-425.416215,-425.462959,41.192,-2113.2162511431,-2126.8476291501,-2139.888521188,-1958.893590282
gdb_126927,CCNc1cnncn1,5.25038,0.91382,0.786,5.6594,80.11,-0.2242,-0.0462,0.178,1426.8385,0.137644,-414.208761,-414.200334,-414.19939,-414.242977,30.1,-1654.912542957,-1664.733058807,-1674.215974815,-1539.523050492
gdb_49192,O=CC1=CC2COC1O2,3.61625,1.37848,1.26,4.1703,68.09,-0.2577,-0.073,0.1846,999.6323,0.113722,-457.759089,-457.752279,-457.751335,-457.790617,26.069,-1558.1563027381,-1567.2150226621,-1575.51194666,-1454.9153845131
gdb_48962,O=CC12OC3CC1NC23,3.19849,1.67266,1.41698,3.4861,68.63,-0.242,-0.0415,0.2005,926.4714,0.125417,-437.830327,-437.823575,-437.822631,-437.861723,26.59,-1590.5878503851,-1600.571518575,-1609.461438578,-1480.526536839
gdb_97870,C(C#CCO)C#CC#N,4.45005,0.4841,0.44908,5.2045,84.58,-0.2682,-0.0434,0.2249,2269.8069,0.098748,-399.490971,-399.481107,-399.480163,-399.528309,32.592,-1514.6573788581,-1520.9117610611,-1528.615689054,-1421.951709234
gdb_121420,C1COC(OC1)CCO,4.1327,0.83498,0.73044,2.5512,75.44,-0.2598,0.0811,0.3409,1567.8512,0.183276,-461.36434,-461.355225,-461.354281,-461.398731,33.91,-1936.9288927551,-1949.872520898,-1961.727420926,-1795.371647481
gdb_126885,CCN=c1n(nco1)C,3.34829,1.08196,0.83045,1.0897,78.27,-0.2034,0.0048,0.2082,1388.854,0.146761,-435.27289,-435.263307,-435.262363,-435.310974,32.473,-1707.0823861991,-1717.066054389,-1727.141966402,-1587.486700907
gdb_121463,CCCN=C1OCC=C1,5.82043,0.71012,0.64298,2.9355,88.17,-0.2325,-0.0269,0.2056,1773.9961,0.170705,-403.1749,-403.165691,-403.164747,-403.210927,33.137,-1942.801121977,-1954.797839039,-1966.059743062,-1809.159902738
gdb_88268,CC1OC1C(=O)C(C)=O,3.16216,1.0356,0.93287,1.6753,70.83,-0.2442,-0.0929,0.1513,1316.5791,0.131866,-458.973034,-458.963291,-458.962347,-459.008851,33.738,-1692.0660958291,-1701.061437344,-1710.544353352,-1578.145601933
gdb_1594,CC(C#N)C(C)=O,3.58259,2.33985,1.52089,2.3072,58.06,-0.2691,-0.0369,0.2322,788.893,0.110987,-324.616647,-324.608557,-324.607613,-324.64962,27.378,-1400.873681924,-1408.240010075,-1415.945193086,-1310.3122105531
gdb_112726,CCC1CC(C)C1(C)C,2.28706,1.11268,0.94335,0.0637,96.05,-0.2706,0.0779,0.3484,1480.3831,0.25035,-353.567687,-353.556635,-353.555691,-353.602997,42.362,-2473.530663925,-2490.5920061261,-2506.004882184,-2293.2052851221
gdb_40671,C1CC1C1OC11CCC1,3.97919,1.05735,0.96127,1.7062,82.93,-0.2552,0.0772,0.3324,1313.898,0.182429,-387.049938,-387.041372,-387.040428,-387.083583,32.958,-2012.990513663,-2026.2798992651,-2038.134799293,-1871.477194019
gdb_95240,CC1CCC2NC2CO1,2.72711,1.42441,1.07918,2.1971,82.5,-0.2411,0.0692,0.3102,1199.4806,0.196317,-404.333039,-404.324618,-404.323674,-404.365779,33.444,-2041.692147814,-2055.960447456,-2068.408343489,-1892.61734472
gdb_8578,CC1CC2CC(C2)O1,3.81158,1.87462,1.6357,1.2951,74.21,-0.2335,0.0846,0.3181,888.1094,0.179385,-349.000023,-348.993027,-348.992083,-349.030803,28.644,-1885.5164528761,-1898.9018473551,-1910.164378887,-1751.3324383521
gdb_120682,CCCC1NC1C#CC,2.36731,0.77055,0.618,1.1792,93.24,-0.2311,0.0454,0.2765,1899.2711,0.192412,-367.171714,-367.16078,-367.159836,-367.20987,38.07,-2077.135111152,-2089.827108186,-2102.275004219,-1931.7149204741
gdb_78656,OC1C2C3C1C(=O)C23O,2.95524,1.53598,1.16895,2.4876,65.53,-0.2367,-0.0007,0.236,1015.7207,0.111115,-457.713133,-457.70534,-457.704396,-457.745163,29.89,-1529.3184991341,-1537.760377711,-1546.057301709,-1426.392590427
gdb_120368,OCCC1C=CCC1=O,3.11578,0.94617,0.76721,3.5146,77.65,-0.2407,-0.0173,0.2234,1472.6288,0.158311,-423.050202,-423.041001,-423.040057,-423.085331,33.224,-1876.8229431901,-1887.9361275801,-1898.605035598,-1749.3557850021
gdb_81397,CN1C2CC1C(C2)C#N,4.03375,1.15106,1.09779,4.0468,79.99,-0.2273,0.0345,0.2619,1163.9585,0.161361,-382.053687,-382.045863,-382.044919,-382.085848,30.708,-1854.8105549791,-1866.7878192621,-1877.45672728,-1725.376783585
gdb_57554,CC(C)(C)OCCC#N,3.80381,0.67095,0.65879,4.1786,83.88,-0.2667,0.0347,0.3014,1796.8924,0.190613,-404.371471,-404.360327,-404.359383,-404.40887,39.686,-2065.8085737021,-2078.368166337,-2090.81606237,-1919.657335039
gdb_24669,C1OC1C1=NC=CC=C1,4.45394,1.15805,0.97858,1.8596,78.7,-0.2515,-0.0262,0.2253,1177.5501,0.126794,-400.784876,-400.777814,-400.77687,-400.816867,26.901,-1698.742791589,-1708.532559498,-1717.422479501,-1589.3108695701
gdb_1408,CN(CC#N)C=O,5.91579,1.51412,1.39501,3.2465,56.22,-0.2711,-0.0013,0.2699,848.3537,0.101257,-340.665904,-340.658365,-340.65742,-340.698145,25.109,-1283.178721393,-1290.00162675,-1297.113186247,-1198.535287401
gdb_37744,C1N2C3C4CCCC13C24,3.30626,1.85528,1.43604,2.1582,81.72,-0.2208,0.0766,0.2974,951.9909,0.174605,-365.927045,-365.920574,-365.91963,-365.957431,27.949,-1923.945731545,-1937.661195758,-1948.923099781,-1787.020757709
gdb_12282,CCC1CC(O)C1C,3.67982,1.27379,1.07129,1.2657,78.1,-0.2506,0.0743,0.3249,1194.4219,0.199357,-350.200902,-350.191485,-350.19054,-350.234673,35.146,-2011.227213373,-2024.8705140511,-2037.318410084,-1865.549116496
gdb_97420,CN=COC1CCC1O,3.58997,0.89438,0.78123,2.1431,80.31,-0.2433,0.0229,0.2662,1523.6855,0.169315,-440.265319,-440.255671,-440.254726,-440.300759,34.845,-1862.864005485,-1874.584618587,-1885.845895101,-1728.598414791
gdb_79313,OC1C2C3NC1C23C#N,4.04941,1.2369,1.14682,2.8243,71.06,-0.2489,0.003,0.2519,1051.7894,0.11479,-416.749967,-416.74301,-416.742066,-416.781409,27.386,-1528.2329085641,-1537.199384665,-1545.496308663,-1424.833858071
gdb_104444,CCC1(CCCCC1)C,2.73933,1.11096,1.00598,0.0584,95.09,-0.2822,0.0756,0.3578,1398.3151,0.253992,-353.592034,-353.582238,-353.581294,-353.625859,39.363,-2488.8086255481,-2506.6581190531,-2522.070995111,-2307.55139588
gdb_24679,c1cc2n(c1)C=CCN2,3.71196,1.64092,1.16836,2.0238,82.94,-0.1874,-0.0005,0.1869,1016.9491,0.140076,-380.906991,-380.900144,-380.8992,-380.93806,27.912,-1763.100114629,-1773.9133497171,-1783.396265725,-1646.3520651791
gdb_46235,O=C1COC11CC1C#C,2.73217,1.39177,1.10169,1.3174,74.17,-0.2417,-0.0383,0.2033,1102.0973,0.109653,-420.567408,-420.559094,-420.558149,-420.6006,30.818,-1574.5506028721,-1582.6661767691,-1590.962473258,-1472.609883295
gdb_34658,C#CC1=CCOCCC1,3.30846,1.13415,0.89768,1.1506,87.3,-0.2287,-0.0259,0.2029,1297.4319,0.159611,-385.861199,-385.852646,-385.851702,-385.894541,32.831,-1894.897712426,-1906.4181501571,-1917.087058175,-1766.5652193271
gdb_17520,CCC12CC3C(O1)C23,4.55126,1.73465,1.61993,1.5391,70.46,-0.2263,0.0763,0.3026,873.4773,0.153835,-347.743569,-347.736491,-347.735546,-347.774717,27.932,-1724.931879704,-1736.4887129571,-1746.56462497,-1604.3497502641
gdb_348,CNC(=O)C#C,8.88595,2.34892,1.87991,3.6839,51.0,-0.2591,-0.0243,0.2349,627.8913,0.0833,-285.282532,-285.275639,-285.274695,-285.313335,22.928,-1095.404183251,-1100.855353934,-1106.782176439,-1025.979097527
gdb_127880,CN=C1N=CN=NN1C,2.75446,1.62506,1.03516,1.0671,78.41,-0.237,-0.087,0.15,1114.9397,0.124671,-430.219344,-430.210946,-430.210002,-430.252823,29.777,-1512.94929936,-1521.898832718,-1530.788752721,-1403.474706729
gdb_113600,CCC1OC1C#CC#C,3.48655,0.72053,0.63113,1.717,93.13,-0.2451,-0.0303,0.2148,1754.3478,0.132776,-384.618307,-384.608675,-384.607731,-384.653622,34.541,-1742.8234163121,-1751.889666344,-1761.372582352,-1629.099960242
gdb_34399,C#CC12COC1CCO2,2.72133,1.57229,1.30181,0.8163,73.83,-0.2528,0.0291,0.2819,1021.2692,0.135822,-421.775427,-421.767684,-421.76674,-421.807629,30.007,-1704.7417776291,-1714.992764653,-1724.4756806611,-1588.80886237
gdb_26701,Cc1c(c(oc1O)O)N,2.26247,1.62782,0.9564,0.7302,68.64,-0.1703,0.0512,0.2214,1170.1116,0.12243,-475.042826,-475.033094,-475.03215,-475.077197,34.703,-1587.2570326131,-1595.370096474,-1604.2600164771,-1478.80653467
gdb_117676,CCOC(C)(C)C1CC1,2.73951,0.9679,0.87835,0.9374,89.7,-0.2433,0.083,0.3262,1521.0923,0.225937,-389.478199,-389.467081,-389.466137,-389.515266,41.229,-2281.0429056841,-2296.285099294,-2310.511983342,-2114.934998294
gdb_38648,C1C2CC3N=COC1C23,2.73976,2.14329,1.51307,2.1464,74.18,-0.239,0.0253,0.2643,896.2979,0.151505,-401.936244,-401.929814,-401.92887,-401.967037,26.613,-1793.384953987,-1805.3484130721,-1815.424325085,-1669.830314414
gdb_27856,c1c(nc([nH]c1=O)N)N,2.0172,1.88286,0.97508,4.7884,73.81,-0.2019,-0.0008,0.201,1129.9093,0.115662,-450.220453,-450.21256,-450.211616,-450.252455,31.034,-1525.916145336,-1534.294017995,-1542.590941993,-1422.252286045
gdb_27470,c1cncc(nc1=O)O,2.44544,1.78975,1.10427,2.8,70.12,-0.2618,-0.0958,0.166,1016.1422,0.090571,-452.781161,-452.774101,-452.773156,-452.812952,26.475,-1411.474191461,-1418.598301138,-1425.708605617,-1321.409079709
gdb_88225,[NH3+]C1CC1C#CC([O-])=O,3.87357,0.71938,0.65631,5.713,78.67,-0.2455,-0.0406,0.205,1668.5645,0.12325,-437.86339,-437.853914,-437.852969,-437.899692,33.151,-1611.3351804521,-1619.6095141261,-1628.49880662,-1504.3524260601
gdb_260,CC(=O)CCO,8.72739,1.81809,1.54762,1.2601,50.08,-0.2458,-0.0111,0.2348,760.732,0.117054,-307.586014,-307.578343,-307.577399,-307.618405,25.274,-1297.427568256,-1305.056195169,-1312.762005689,-1208.994607413
gdb_70919,OC12CC3(C1)C=CCC23,3.46424,1.51272,1.2854,1.2177,80.81,-0.2316,0.0136,0.2452,1020.5002,0.160831,-385.823813,-385.816683,-385.815738,-385.854745,30.288,-1871.437660952,-1883.85104399,-1894.519324499,-1741.5928711631
gdb_97232,CN=C1CC=CCCO1,3.00688,1.26825,0.97566,2.1934,84.08,-0.2379,0.01,0.2479,1258.8038,0.171321,-403.154711,-403.14566,-403.144716,-403.18951,33.14,-1930.1323427761,-1942.2282062601,-1953.490110283,-1795.720542485
gdb_94332,CC1COC11CC1C#N,2.58161,1.27935,1.1041,3.4759,77.05,-0.2493,0.0264,0.2757,1172.6551,0.146791,-401.934177,-401.925417,-401.924472,-401.968141,32.203,-1792.087892884,-1802.589255999,-1812.664540503,-1670.52308435
gdb_87340,NC1CC1(NC=O)C#N,2.08243,1.49274,1.05238,7.3829,71.57,-0.2564,0.0135,0.2699,1155.9716,0.124119,-434.077236,-434.06814,-434.067196,-434.111662,32.658,-1584.650360227,-1593.1625198121,-1602.0524398151,-1476.130208785
gdb_98865,CCC(=O)N1CCC=C1,4.09695,0.99776,0.8185,3.0028,85.34,-0.2047,0.0031,0.2078,1429.0012,0.171307,-403.199902,-403.19057,-403.189626,-403.235018,33.457,-1958.490101995,-1970.40963545,-1981.671539473,-1824.2772220571
gdb_36344,C#CCC1OC11COC1,5.62528,0.80438,0.76518,1.5445,74.85,-0.2573,0.042,0.2993,1468.3755,0.133335,-421.741784,-421.732989,-421.732045,-421.776084,31.901,-1683.6304923421,-1693.221339898,-1702.7042559061,-1569.0140909651
gdb_40618,C1CC1C1C2OC1C=C2,4.18674,1.11035,1.08745,1.7206,79.88,-0.2343,0.0021,0.2364,1191.6257,0.160371,-385.822161,-385.814837,-385.813893,-385.854147,29.643,-1870.401016084,-1882.6926623761,-1893.361570394,-1741.2176207811
gdb_97193,CN=C1NC(=O)OCO1,3.84263,1.18869,0.93478,3.248,66.88,-0.2564,0.0,0.2565,1197.0476,0.11393,-491.138268,-491.130235,-491.129291,-491.171449,28.638,-1498.543575247,-1506.833596646,-1515.1305206441,-1395.723715561
gdb_26102,CC(C)(c1cc[nH]c1)O,3.15246,1.18139,1.045,3.2912,81.16,-0.2064,0.0417,0.2481,1229.2106,0.170571,-403.190776,-403.18148,-403.180535,-403.22469,35.973,-1952.7634548611,-1964.7055786401,-1975.966855154,-1817.796309105
gdb_7790,CC1CCOC(=N)O1,3.33255,1.91967,1.28201,4.7766,66.86,-0.2415,0.0473,0.2888,948.7163,0.143081,-401.022798,-401.015173,-401.014228,-401.055115,28.223,-1614.8705661581,-1625.194344226,-1634.677260234,-1501.143345034
gdb_838,Cc1cc([nH]c1)N,6.96792,1.94593,1.54426,1.4975,64.21,-0.1791,0.0592,0.2383,791.4086,0.126516,-304.73536,-304.728088,-304.727144,-304.766384,26.66,-1463.096219346,-1471.864402603,-1480.162581619,-1364.5741688011
gdb_22852,CC1=C(C(=NO)CC1)C,2.66032,1.32668,0.90485,1.4145,89.56,-0.2064,-0.0144,0.1919,1299.3064,0.169749,-403.144019,-403.134287,-403.133343,-403.179522,35.668,-1923.4230165481,-1935.0915464031,-1946.353450426,-1789.4529825931
gdb_18727,CN1CCOC2CC12,3.17403,2.15518,1.4549,1.4274,72.06,-0.2035,0.0848,0.2883,902.6499,0.166753,-365.027186,-365.01974,-365.018796,-365.058699,28.943,-1753.957308499,-1766.171143675,-1776.840679202,-1626.610632039
gdb_128091,Cc1c(n[nH]c1NC)C,3.08804,1.20768,0.88768,3.4115,84.26,-0.1851,0.053,0.2381,1345.1546,0.17076,-399.356414,-399.346128,-399.345184,-399.392306,36.238,-1895.827680764,-1907.1479431241,-1918.409847147,-1761.7415576441
gdb_49800,N=CN1C=NCCC1=N,2.63894,1.56691,1.02154,1.8842,79.6,-0.246,-0.025,0.2209,1133.3921,0.138997,-414.211737,-414.203925,-414.202981,-414.244339,29.461,-1656.780009741,-1666.986443626,-1676.469359634,-1540.37771775
gdb_105611,OCC1(COC1=O)C=O,1.80887,1.68027,1.22933,4.1532,62.06,-0.2703,-0.0567,0.2136,1066.9488,0.110447,-494.914276,-494.905283,-494.904338,-494.948868,30.758,-1518.8616891581,-1526.549929426,-1534.8462259151,-1417.287434837
gdb_119136,[NH3+]CCC1(CO1)C([O-])=O,2.26863,1.48728,1.02781,6.4793,68.29,-0.2407,0.014,0.2547,1173.9656,0.147622,-476.231674,-476.222849,-476.221905,-476.265725,32.625,-1705.4182323311,-1715.8775523431,-1725.9534643561,-1583.395969736
gdb_37549,C1N=CN2C3C4OC3C124,4.2298,1.70378,1.46922,1.5373,69.29,-0.2271,0.0053,0.2325,864.5987,0.113957,-416.673248,-416.667339,-416.666395,-416.703311,24.532,-1480.091045593,-1489.7151511261,-1498.012075124,-1375.826660189
gdb_113538,CC1COC11CC1CO,2.26837,1.21322,1.1426,0.5347,78.77,-0.2228,0.0662,0.289,1246.9807,0.181026,-424.187678,-424.17802,-424.177076,-424.222537,35.609,-1962.7477505601,-1975.351268825,-1987.206168853,-1821.74020317
gdb_116122,OCC1CNCC(=N)O1,2.53315,1.30074,0.90191,1.8715,73.42,-0.2343,0.0132,0.2475,1273.9306,0.16125,-456.342123,-456.333478,-456.332533,-456.375854,32.468,-1762.4550353771,-1773.915859753,-1784.584140262,-1633.4944057691
gdb_7014,C(C#N)C(=O)CC#N,8.32324,0.93611,0.85115,5.9469,59.95,-0.3013,-0.063,0.2383,1217.423,0.081689,-377.556731,-377.548463,-377.547518,-377.59138,27.074,-1311.166250302,-1316.6437763631,-1323.161712346,-1232.277701349
gdb_85070,CC1CC(=O)C(C)C=C1,2.52131,1.31764,1.0096,2.6775,85.05,-0.2341,-0.0111,0.223,1269.1815,0.182401,-387.134771,-387.125599,-387.124655,-387.168915,34.733,-2066.2239846601,-2079.1330998081,-2090.987999836,-1925.0237920071
gdb_24069,c1cnc([nH]1)CCC#N,7.02937,0.7437,0.67836,5.3317,75.65,-0.2319,0.0161,0.248,1551.8743,0.12642,-396.990037,-396.981754,-396.98081,-397.025308,29.291,-1666.608055699,-1675.6310076101,-1684.520927613,-1558.874173034
gdb_78187,CC1C2C(C1C#N)N2C,2.90664,1.28003,1.05179,3.7695,80.61,-0.2507,0.0261,0.2768,1191.8182,0.158967,-382.038401,-382.029581,-382.028637,-382.07173,33.007,-1845.2184524051,-1856.5707177241,-1867.239625742,-1716.5176115231
gdb_13646,CC1NC1C#CC#C,5.66975,0.91763,0.83396,2.0387,85.69,-0.2352,-0.0176,0.2176,1342.1797,0.117249,-325.447602,-325.439261,-325.438317,-325.480604,30.363,-1527.624224834,-1535.722855988,-1544.020407495,-1428.209856491
gdb_20124,CC(N1CC1)C1OC1,3.57939,1.49249,1.13994,1.8728,71.68,-0.2392,0.0814,0.3206,1068.7153,0.164366,-365.006005,-364.997643,-364.996698,-365.039054,30.768,-1740.66604037,-1752.305077302,-1762.97398532,-1614.283217734
gdb_71679,CC12CC3C4C(OC14)C23,2.67459,2.2814,1.66485,1.6247,76.93,-0.2361,0.0789,0.315,878.0766,0.161523,-385.838289,-385.831824,-385.83088,-385.868633,27.837,-1880.521481236,-1893.3521577591,-1904.021065777,-1750.3077161551
gdb_122891,CC(NCCCO)C#N,4.51407,0.52911,0.48871,5.4831,80.98,-0.2418,0.0299,0.2717,2192.5707,0.180856,-420.40304,-420.391938,-420.390994,-420.440765,38.219,-1937.014233979,-1948.711001739,-1960.565901767,-1797.444937217
gdb_74841,CC1=NC2CC2C(=O)O1,2.48495,1.80179,1.14892,2.4871,71.25,-0.2577,-0.0146,0.2432,1047.6635,0.124774,-437.931945,-437.924304,-437.92336,-437.964168,28.977,-1654.354059947,-1663.7798726361,-1672.669792639,-1544.811696344
gdb_3927,c1ncn(n1)C=O,8.79957,2.19251,1.75519,2.7241,50.24,-0.291,-0.068,0.223,636.6098,0.068939,-355.525451,-355.520145,-355.5192,-355.55477,18.263,-1046.781648386,-1052.339495599,-1057.672067081,-980.052968835
gdb_12062,CC1(CO)CC2CN12,3.93682,1.6175,1.46276,0.6568,70.71,-0.2296,0.0716,0.3011,934.1636,0.164997,-365.012368,-365.004212,-365.003268,-365.044378,31.306,-1744.658880137,-1756.427183923,-1767.09671945,-1617.62407565
gdb_15441,COCC1OC1CO,5.48196,0.87237,0.82104,2.3134,65.68,-0.2598,0.0747,0.3345,1410.5901,0.151479,-422.030429,-422.02116,-422.020215,-422.065552,31.722,-1631.5874059181,-1641.7681119341,-1651.844023947,-1512.9875774091
gdb_55165,[O-]C(=O)C1CC2CC2[NH2+]1,2.90778,1.42964,1.27643,5.2186,69.87,-0.2414,0.0177,0.2592,1041.8213,0.150347,-439.111818,-439.104343,-439.103399,-439.144118,29.379,-1766.8833663901,-1778.190451061,-1788.266363074,-1644.018359208
gdb_53747,[O-]C(=O)C#CC1CC[NH2+]1,5.18941,0.63569,0.59444,5.5635,77.34,-0.2498,-0.0386,0.2112,1811.1896,0.124339,-437.857734,-437.848897,-437.847952,-437.893434,30.87,-1607.7859895481,-1616.4613014731,-1625.350593967,-1500.425474738
gdb_78757,CC12CC3(C)C(O)C1N23,2.53811,1.58938,1.27558,1.8218,78.53,-0.2461,0.0662,0.3123,1088.9431,0.170071,-403.10753,-403.098804,-403.09786,-403.140161,34.158,-1900.5258406471,-1912.8256445561,-1924.087548579,-1764.7536008441
gdb_76766,OC1C(O)C2(O)CCC12,2.2369,1.6979,1.34739,2.3208,70.24,-0.2445,0.0479,0.2924,1029.8373,0.158421,-460.126574,-460.117762,-460.116818,-460.160032,34.119,-1788.0712077751,-1799.4278656571,-1810.0967736751,-1659.299458376
gdb_88808,CN1CC1C1COC1=O,3.27367,1.08457,0.89553,3.5445,72.89,-0.2399,0.0054,0.2453,1298.2353,0.147304,-439.070672,-439.062089,-439.061145,-439.10481,31.092,-1741.063881076,-1751.6756857751,-1761.751597788,-1619.352235436
gdb_37357,C1C2C1C1COCC2O1,2.50609,1.92582,1.90781,1.0078,72.68,-0.2321,0.0784,0.3105,881.2034,0.163185,-423.00568,-422.999176,-422.998231,-423.036146,27.645,-1848.8849874921,-1861.690563655,-1872.358844164,-1718.491754837
gdb_41718,C1CC2C3CC1C2CO3,3.17014,1.6767,1.65857,1.6493,79.56,-0.2346,0.0808,0.3153,942.1698,0.188173,-387.116221,-387.109819,-387.108875,-387.146575,27.922,-2054.5836927101,-2069.2310077881,-2081.085907816,-1911.0052409471
gdb_9469,OC1(CCC1=O)C=O,3.14004,1.73899,1.56708,3.5949,60.21,-0.248,-0.0608,0.1872,859.6294,0.104742,-419.687744,-419.680128,-419.679184,-419.719822,27.694,-1417.2347240811,-1424.8984914981,-1432.6030470001,-1323.4660542111
gdb_71228,OC12CN3C(CC13)C=C2,2.86339,1.87529,1.68943,2.0559,75.31,-0.2149,0.0028,0.2177,887.2807,0.149365,-401.892699,-401.885877,-401.884933,-401.923279,29.027,-1766.060074582,-1777.7775501391,-1787.853462152,-1642.371775592
gdb_126686,CCN(C)c1conn1,3.15956,1.20707,0.95242,4.4249,75.1,-0.2062,-0.03,0.1762,1244.1381,0.146692,-435.23231,-435.223251,-435.222307,-435.266812,32.273,-1681.618070979,-1691.9305538851,-1702.006465898,-1559.7746484491
gdb_71815,OC12CC3C1C2C1CN31,3.91114,1.55778,1.37065,1.1767,74.24,-0.2242,0.0787,0.3029,957.5256,0.149637,-401.889904,-401.883152,-401.882208,-401.920504,28.639,-1764.3061869271,-1776.067588114,-1786.143500127,-1640.630438117
gdb_48218,C#CC(C=O)(C=O)C=O,1.71033,1.43623,1.43588,4.0878,66.06,-0.2704,-0.0597,0.2107,1059.6709,0.082908,-456.534296,-456.524574,-456.52363,-456.569987,32.158,-1417.4392920151,-1422.893600243,-1430.004532231,-1330.181655529
gdb_35993,C#CCC#CCC1CC1,4.94185,0.54773,0.53292,0.7769,90.06,-0.2467,0.0408,0.2875,2100.6851,0.156944,-348.676491,-348.666487,-348.665543,-348.714445,35.652,-1915.667632817,-1926.2781824981,-1936.947090516,-1790.4852348981
gdb_48015,O=CC#CC1CNC1=O,3.86871,0.74502,0.6747,4.2442,77.04,-0.2629,-0.0661,0.1968,1588.3546,0.099655,-436.678138,-436.669311,-436.668367,-436.713535,29.667,-1495.4305030981,-1502.334984625,-1510.038912618,-1401.2508148331
gdb_98985,CCC(=O)NC(=O)NC,5.16672,0.72245,0.64738,6.0932,75.85,-0.243,0.002,0.2451,1757.0457,0.157173,-456.415013,-456.404074,-456.40313,-456.452965,36.713,-1808.194166387,-1818.215485117,-1828.884393135,-1681.882252268
gdb_57781,CC(C)C#CC1CC1O,3.47656,0.72909,0.64367,1.6788,90.48,-0.2371,0.0425,0.2796,1812.0539,0.179941,-387.054436,-387.043799,-387.042855,-387.092166,38.223,-2015.8130491451,-2027.8028636081,-2039.657763636,-1876.8631037661
gdb_707,C1C2C1C1CC21,7.4064,3.88262,3.77802,0.339,55.33,-0.2073,0.0868,0.2941,449.4946,0.121076,-233.219124,-233.214384,-233.21344,-233.2467,19.575,-1340.552496772,-1350.021607582,-1357.727418102,-1249.610127438
gdb_132270,Cc1cc(=O)oc(n1)F,2.03014,1.84553,0.9725,3.1915,64.33,-0.2657,-0.0646,0.2011,1104.7486,0.08822,-497.924186,-497.916701,-497.915757,-497.956486,27.269,-1416.5921548651,-1423.449573217,-1430.560505205,-1326.985752192
gdb_108514,COC12COC1CCC2,2.66628,1.48053,1.22011,2.0607,77.55,-0.2451,0.0725,0.3176,1123.0174,0.183255,-424.215036,-424.20656,-424.205616,-424.248011,32.591,-1979.9151417821,-1993.260375685,-2005.115275713,-1837.7253674361
gdb_30386,CN=C1C=C(N)OC=N1,4.10514,1.1316,0.89268,4.327,81.55,-0.2032,-0.0202,0.183,1262.6874,0.125157,-434.095325,-434.086954,-434.086009,-434.128425,30.938,-1596.001370528,-1604.968474138,-1613.857766632,-1486.649142152
gdb_124640,CC(C)Nc1ncon1,4.34764,0.93675,0.85665,1.7813,74.46,-0.2269,-0.0082,0.2186,1384.4317,0.147896,-435.276002,-435.267172,-435.266227,-435.3101,32.22,-1709.035194207,-1719.4913766741,-1729.566661178,-1586.938258041
gdb_39892,C1NC11C2COC1C=C2,2.80147,1.82892,1.62023,0.2658,75.09,-0.2301,0.0044,0.2344,911.5774,0.150372,-401.906472,-401.899738,-401.898794,-401.937192,28.122,-1774.702756039,-1786.4754523881,-1796.551364401,-1651.102308309
gdb_100067,CC#CCC(C)(O)CO,4.23175,0.70235,0.69225,2.0846,83.82,-0.237,0.0539,0.2909,1733.7281,0.178378,-424.203272,-424.191733,-424.190788,-424.241197,40.601,-1972.5331259061,-1983.9562997421,-1995.810572261,-1833.4495211101
gdb_82733,OC1C2CN3C2C3C1=O,2.79589,1.90285,1.42476,2.4305,67.87,-0.2469,-0.0386,0.2083,907.2266,0.125792,-437.855577,-437.848727,-437.847783,-437.886728,27.383,-1606.432452635,-1616.3546249431,-1625.244544946,-1496.217399384
gdb_66726,CC12C3C4N3C1(C)C24O,1.95417,1.84645,1.79012,1.286,75.48,-0.2021,0.061,0.2632,969.66,0.145382,-401.831637,-401.823122,-401.822178,-401.864205,32.652,-1727.743120024,-1738.3982228441,-1748.474134857,-1605.3023089261
gdb_51455,N=COC1C2CC=CC12,3.13295,1.25213,1.17197,3.1372,78.41,-0.2336,0.0069,0.2405,1128.7034,0.148627,-401.935795,-401.927915,-401.926971,-401.968793,29.878,-1793.103202446,-1804.156773481,-1814.232685494,-1670.932220218
gdb_90872,CC1OC2C3CC(O1)C23,3.41724,1.59295,1.36017,1.5129,74.01,-0.2456,0.0897,0.3353,999.7916,0.160862,-423.001139,-422.993935,-422.992991,-423.032455,29.469,-1846.0354691231,-1858.4017889861,-1869.070697004,-1716.1756191181
gdb_53818,C1C(CO1)C(=O)C(=O)N,3.40275,1.11856,0.91707,2.5575,65.75,-0.2483,-0.0722,0.1762,1237.8781,0.123561,-475.043375,-475.034451,-475.033507,-475.078444,31.138,-1587.6015350541,-1596.221626187,-1605.11154619,-1479.589038393
gdb_28888,Cc1c(c(ncn1)N)O,2.45269,1.83378,1.05672,3.3155,75.65,-0.2141,-0.0095,0.2047,1082.0705,0.125559,-434.139479,-434.131055,-434.130111,-434.172162,31.761,-1623.708402914,-1632.642248547,-1641.53216855,-1514.094503285
gdb_56303,C(COCC(=O)N)C#N,7.48009,0.52979,0.50076,5.4094,71.19,-0.2585,0.0176,0.2761,2052.9198,0.133704,-455.176714,-455.166306,-455.165362,-455.214571,34.52,-1659.0020191101,-1667.579439631,-1677.062355639,-1546.001453408
gdb_110614,CCN1C2C3NC3(C)C12,3.09359,1.25847,1.11466,0.5717,82.17,-0.2245,0.0741,0.2985,1205.9212,0.18256,-383.195453,-383.186667,-383.185723,-383.228856,33.86,-1943.427375959,-1956.578082072,-1968.4329821,-1801.402008971
gdb_30305,CC1CCC2=C1NC=N2,2.89609,1.59805,1.08449,3.5042,81.77,-0.204,0.0345,0.2385,1119.7259,0.163034,-382.122158,-382.114478,-382.113534,-382.154278,30.074,-1897.7767237181,-1909.8443492971,-1920.513257315,-1768.3172244551
gdb_13577,CC1OC1C(=O)C#C,4.14291,1.31299,1.25807,3.6176,66.59,-0.269,-0.0716,0.1974,1003.0092,0.103977,-382.494244,-382.486064,-382.485119,-382.527234,28.924,-1432.487585344,-1439.798065194,-1447.501993187,-1339.547227354
gdb_62794,CC1(C)C2CC(C2)C1=O,2.2356,1.7564,1.52538,2.9019,81.68,-0.228,-0.0036,0.2244,1026.1857,0.183287,-387.106648,-387.098254,-387.09731,-387.139041,33.423,-2048.5765490531,-2061.9738662031,-2073.828766231,-1906.2775881411
gdb_15356,OCC1CN1CC#N,4.18567,1.2125,1.08568,5.3339,65.83,-0.2474,0.0291,0.2765,1089.6026,0.130172,-379.887342,-379.879087,-379.878142,-379.920589,29.398,-1517.942388473,-1526.982283127,-1535.87220313,-1411.432148358
gdb_57246,CC(O)(C#N)C(=O)C#N,2.10532,1.43773,1.23129,2.8151,64.05,-0.3106,-0.1184,0.1922,1063.1547,0.085615,-452.760794,-452.751302,-452.750358,-452.795768,32.435,-1398.693715658,-1404.291723447,-1411.402655435,-1310.625965053
gdb_92679,CC1CC=C(C#N)C1O,3.30249,1.17322,0.94596,3.5327,80.85,-0.2674,-0.0467,0.2207,1243.5961,0.147803,-401.982148,-401.973262,-401.972318,-402.015758,32.932,-1822.1901271231,-1832.6124241041,-1842.688336117,-1700.4031804031
gdb_51505,C1C=CN(C1=O)CC=O,3.24883,1.10128,0.87338,3.1584,72.44,-0.2229,-0.0394,0.1835,1277.0987,0.123172,-437.934709,-437.926297,-437.925353,-437.968994,29.949,-1656.088494823,-1665.030498073,-1673.920418076,-1547.840054778
gdb_100303,CC(CO)(CO)C1CC1,2.30033,1.18669,1.04742,2.3053,81.02,-0.2483,0.0604,0.3086,1303.3692,0.20469,-425.402455,-425.392123,-425.391179,-425.437326,39.273,-2097.179631139,-2111.1373138261,-2124.1782058641,-1942.808652085
gdb_20608,Cc1c(nn[nH]1)C#N,3.53122,1.98923,1.28264,6.7017,62.91,-0.2735,-0.0324,0.2411,865.9625,0.085361,-373.723904,-373.716949,-373.716004,-373.755582,24.24,-1255.19370252,-1261.494520389,-1268.012456372,-1174.080634162
gdb_115885,COC1CCN2CC12C,2.46367,1.44312,1.09229,1.8239,82.07,-0.2274,0.0803,0.3076,1213.7769,0.194193,-404.327367,-404.318152,-404.317208,-404.361179,34.972,-2038.132916766,-2051.902974262,-2064.350870295,-1889.7308033201
gdb_77330,CN1C(COC1=N)C#C,2.46724,1.51682,1.1779,3.1679,75.71,-0.2265,0.0261,0.2526,1091.621,0.135964,-417.988896,-417.980119,-417.979175,-418.022545,32.094,-1677.8203865111,-1687.42190172,-1696.904817728,-1562.435286609
gdb_38099,C1C2C=CC3CC(C3)C12,2.56723,1.91946,1.4404,0.3917,86.85,-0.2229,0.0213,0.2442,992.8711,0.186752,-349.939378,-349.932442,-349.931498,-349.970156,29.941,-2080.288971386,-2094.6018241671,-2106.456724195,-1937.232607111
gdb_125172,Cc1cnn2c1CCC2,3.06691,1.55391,1.06349,2.942,82.66,-0.2188,0.0332,0.252,1141.5681,0.162759,-382.114258,-382.106248,-382.105304,-382.147879,29.691,-1892.8194026181,-1904.6799502271,-1915.348858245,-1764.3017943641
gdb_55159,NC(=O)C1CC2CC2O1,2.97242,1.41493,1.2517,2.8025,70.29,-0.2315,0.0307,0.2622,1054.5702,0.149018,-439.110148,-439.10211,-439.101165,-439.143055,31.13,-1765.83542636,-1776.789223464,-1786.864507968,-1643.351317141
gdb_72831,NC12COC1C(=N)OC2,2.71384,1.59187,1.31083,4.6561,69.36,-0.2551,0.0047,0.2598,1011.2478,0.13758,-455.125746,-455.117834,-455.11689,-455.158687,29.765,-1627.019140398,-1637.162823383,-1646.645739391,-1510.933740452
gdb_52952,CC#CC12CCC1(C)O2,3.17805,0.9741,0.8486,2.0395,88.05,-0.2256,0.0305,0.2561,1455.5311,0.156563,-385.843938,-385.834267,-385.833323,-385.879481,34.86,-1884.066279577,-1894.8851622461,-1905.554070264,-1757.1149337871
gdb_123918,C1Cc2c(n[nH]n2)NC1,3.45642,1.59166,1.13603,1.8624,73.86,-0.1988,0.0089,0.2077,1036.8252,0.140966,-414.205987,-414.198777,-414.197833,-414.237519,28.147,-1653.171832991,-1663.756027294,-1673.238943302,-1536.09810637
gdb_24567,c1ccnccocc1,2.20659,1.99585,1.2009,1.895,82.45,-0.2143,-0.0412,0.1731,1021.2444,0.125193,-400.725621,-400.717973,-400.717028,-400.757983,28.85,-1661.5597457941,-1670.9817934291,-1679.871085923,-1552.3606296141
gdb_102086,CC1(CO1)C(CO)C=O,2.0247,1.31467,1.01402,1.453,71.2,-0.2496,-0.0295,0.2202,1250.9394,0.155672,-460.143329,-460.133254,-460.13231,-460.178766,35.759,-1798.5851210701,-1809.1492350851,-1819.818143103,-1671.0552119821
gdb_92270,CC1CC2OC=NC12C,2.26506,1.69227,1.49517,1.408,78.04,-0.2424,0.0199,0.2622,1031.8044,0.171511,-403.165999,-403.157661,-403.156717,-403.198665,32.394,-1937.2156643681,-1949.7589417691,-1961.020845792,-1801.46538738
gdb_4643,Cc1cc(co1)C#C,7.07234,1.25819,1.07531,1.0056,74.09,-0.2158,-0.004,0.2118,1053.9561,0.106399,-345.411154,-345.403697,-345.402753,-345.442788,27.604,-1517.0237152971,-1524.7885116631,-1532.493067165,-1423.4884787751
gdb_44182,O=C1CC2C(NC12)C#N,5.3154,1.01578,0.93807,1.4644,70.4,-0.246,-0.0432,0.2028,1190.1883,0.112973,-416.788429,-416.780774,-416.77983,-416.821061,28.391,-1552.368159722,-1560.8966345411,-1569.193558539,-1449.7158449391
gdb_123870,c1c([nH]nn1)N2CCC2,5.15232,1.07041,0.915,6.1053,76.2,-0.2069,0.018,0.225,1239.5506,0.138691,-414.160062,-414.152413,-414.151469,-414.193058,28.118,-1624.353482166,-1634.6622000181,-1644.145116026,-1508.198428721
gdb_90399,CC1(C)C2CC(O)C12C,2.15,1.51553,1.29861,1.3239,86.42,-0.2412,0.0733,0.3146,1164.3021,0.204054,-388.269325,-388.259344,-388.2584,-388.303045,38.754,-2150.315210732,-2164.4937765871,-2177.534668625,-1995.4779924911
gdb_85786,NC1CN(C(N)=O)C1=O,3.11875,1.22579,0.92445,1.8633,67.61,-0.2419,-0.0178,0.2241,1216.0783,0.125145,-471.263852,-471.254753,-471.253809,-471.298333,32.28,-1565.077727008,-1573.587376557,-1582.47729656,-1456.336064889
gdb_54437,CC(=O)C12CC1C(=O)C2,3.29809,1.19251,1.01028,2.1877,74.66,-0.2505,-0.0427,0.2079,1183.1131,0.134014,-421.841689,-421.833184,-421.83224,-421.875418,31.525,-1746.321778987,-1756.0946041531,-1765.577520161,-1631.3470699711
gdb_20763,Cc1nc(on1)CO,4.93586,1.43304,1.12803,1.1911,59.46,-0.2788,-0.0243,0.2546,1008.0084,0.106702,-415.865949,-415.858164,-415.85722,-415.898756,26.775,-1368.184855587,-1375.741946474,-1383.446501976,-1274.513449612
gdb_91015,CC12CN1C1CC(O)C21,2.70536,1.57142,1.344,2.3914,78.05,-0.2146,0.061,0.2756,1051.267,0.171009,-403.075813,-403.067622,-403.066678,-403.107981,32.853,-1880.623137694,-1893.258658918,-1904.520562941,-1744.560361224
gdb_121830,CCC(C)(C)CCCO,3.64818,0.62122,0.61043,1.351,92.87,-0.2614,0.0752,0.3366,2007.444,0.249166,-390.699548,-390.6873,-390.686356,-390.73753,44.467,-2419.5987754111,-2435.9089893391,-2451.321865397,-2240.6940769841
gdb_121330,COCC1NCCC1=O,3.09592,0.99223,0.78689,2.0375,76.86,-0.2314,-0.0188,0.2126,1474.4841,0.170691,-440.2927,-440.283387,-440.282443,-440.32764,33.486,-1880.0458294141,-1891.976658031,-1903.238562054,-1745.46648422
gdb_119098,OCCC1(CO)CCO1,2.21479,1.11019,0.8762,1.7065,74.17,-0.2478,0.0681,0.3159,1395.6169,0.181515,-461.333908,-461.323952,-461.323008,-461.369507,36.11,-1917.8325388671,-1930.2484319411,-1942.1033319691,-1777.0333244651
gdb_76853,CC1C(C)C2C3CC3C12,2.25733,1.66797,1.42051,0.2426,87.88,-0.2273,0.0741,0.3013,1090.604,0.20659,-351.099003,-351.09029,-351.089346,-351.131836,34.705,-2180.112475597,-2195.0873503731,-2208.128242411,-2024.9746805451
gdb_46987,O=C1CCC2CCC1C2,2.54558,1.67527,1.38662,3.1332,80.64,-0.2297,-0.0056,0.2242,1031.7755,0.186805,-387.145322,-387.137959,-387.137015,-387.176965,30.219,-2072.8448321191,-2086.8891110481,-2098.744011076,-1930.0752394571
gdb_42160,O=C(C#C)C(=O)C1CO1,4.06876,1.00371,0.85037,1.691,67.35,-0.2593,-0.1131,0.1462,1278.4769,0.08552,-456.511688,-456.502898,-456.501953,-456.546669,29.991,-1403.2525685431,-1409.2917151591,-1416.4020196381,-1315.549400667
gdb_79029,CN1C2C3C4CC4C2C13,4.6637,1.34596,1.28463,1.2018,82.38,-0.2074,0.097,0.3044,1056.2327,0.173047,-365.921402,-365.914497,-365.913553,-365.952212,29.38,-1920.404698258,-1933.847823565,-1945.109727588,-1783.745788238
gdb_124556,Cc1c(non1)C(C)C,2.48956,1.35869,1.00719,4.021,76.89,-0.287,-0.0319,0.2551,1238.8919,0.157832,-419.191241,-419.181894,-419.18095,-419.22589,33.757,-1804.451075202,-1815.472015769,-1826.1409237871,-1676.322522528
gdb_97915,CCC#CCC(C)OC,3.38341,0.61483,0.54121,1.0841,92.5,-0.2361,0.0592,0.2953,2151.4999,0.202308,-388.265569,-388.25379,-388.252846,-388.304673,40.495,-2147.9582869281,-2161.0085916011,-2174.049483639,-1996.4995771431
gdb_60303,CC(C)OCC#CC=O,5.88312,0.49412,0.46987,4.1245,85.89,-0.2665,-0.0608,0.2057,2290.7287,0.154787,-422.997156,-422.986262,-422.985317,-423.035109,36.611,-1843.5361007761,-1853.586912429,-1864.255192938,-1717.841028004
gdb_119688,COCC12CC3CC1C23,4.43905,1.01769,0.93801,0.9856,83.53,-0.2377,0.0872,0.3249,1339.8606,0.182837,-387.02621,-387.01778,-387.016836,-387.05967,32.209,-1998.100980111,-2011.4757069371,-2023.330606965,-1856.4715713021
gdb_63493,CC1(C)OC1(C)CC=O,3.14901,1.00181,0.86632,3.3642,80.04,-0.2455,-0.0221,0.2234,1405.7939,0.177515,-424.231727,-424.220875,-424.21993,-424.268283,38.534,-1990.388894501,-2002.24316702,-2014.097439539,-1850.446229884
gdb_90212,CN1CC23OC4C2CC134,3.23376,1.74143,1.47269,2.5086,76.81,-0.207,0.0524,0.2593,945.3411,0.146753,-401.763783,-401.756564,-401.75562,-401.795035,29.218,-1685.164124338,-1696.6324788221,-1706.708390835,-1561.897511396
gdb_52442,C#CCOCCNC=O,4.72724,0.59082,0.54755,3.5663,77.22,-0.2505,0.0207,0.2712,1944.8778,0.145118,-439.059993,-439.049782,-439.048838,-439.097349,34.83,-1734.3627124651,-1743.952932512,-1754.028844525,-1614.670390787
gdb_75616,CN1C(=O)C(O)C1(C)C,1.87281,1.73879,1.16617,2.9873,76.48,-0.2436,0.0247,0.2683,1155.1546,0.167944,-440.313823,-440.303263,-440.302319,-440.349134,37.481,-1893.300702021,-1904.449026915,-1915.710930938,-1758.954162666
gdb_59345,CC(O)C1CC(C)C1=O,2.87305,1.12233,1.03207,2.339,79.0,-0.2407,-0.0222,0.2185,1298.0773,0.180478,-424.244962,-424.235023,-424.234079,-424.279997,36.7,-1998.6939761161,-2011.1211643521,-2022.97606438,-1857.7968703101
gdb_86299,CN1CC(O)C1(C)C=O,2.08812,1.47982,1.32799,1.6132,76.43,-0.2121,-0.0307,0.1814,1116.1585,0.167791,-440.264535,-440.254494,-440.25355,-440.299236,36.486,-1862.3720384291,-1873.846040494,-1885.107944517,-1727.642718584
gdb_19274,COC1C2OC2C1=O,3.33163,1.96163,1.40131,2.6129,58.33,-0.2324,-0.0379,0.1945,869.3372,0.104977,-419.622903,-419.615426,-419.614482,-419.655171,26.276,-1376.5464130121,-1384.29740418,-1392.001959682,-1282.8969698521
gdb_99527,COC(C#N)C(C)(C)O,2.01815,1.42311,1.0391,3.7122,75.84,-0.2823,0.0218,0.304,1248.2537,0.166424,-440.290954,-440.279813,-440.278869,-440.326938,39.326,-1878.9501987,-1889.7339408651,-1900.995844888,-1745.025972902
gdb_50458,O=CC1NCC(=O)C=C1,4.43345,1.00286,0.85809,1.9932,74.21,-0.2423,-0.0699,0.1724,1275.6953,0.124136,-437.906843,-437.898623,-437.897679,-437.940942,29.596,-1638.602329029,-1647.6648140071,-1656.55473401,-1530.23717231
gdb_90522,CC1CC2C(CN12)C#N,4.22824,1.04217,0.9546,4.7479,80.19,-0.2262,0.0221,0.2483,1266.1034,0.160401,-382.041433,-382.033189,-382.032245,-382.074735,31.337,-1847.121059693,-1858.8347701961,-1869.503678214,-1718.4032760681
gdb_6120,CC1C(=O)OC1(C)C,2.79908,1.86425,1.48188,4.3041,67.56,-0.2641,0.0155,0.2795,941.8749,0.151886,-384.98855,-384.979929,-384.978984,-385.021251,31.844,-1741.98380927,-1752.5717686271,-1762.6476806401,-1622.120177635
gdb_113081,COC1CC(CO)C1C,2.01244,1.2323,0.99116,0.7686,82.42,-0.2431,0.0781,0.3212,1359.3471,0.204085,-425.400777,-425.390302,-425.389358,-425.436225,38.233,-2096.1266710371,-2109.9946199371,-2123.035511975,-1942.117764676
gdb_124083,c1c(non1)C2COC2,4.66835,1.06474,0.99165,2.5698,66.08,-0.2696,-0.0485,0.2211,1164.8365,0.113657,-453.87601,-453.868764,-453.86782,-453.909062,25.845,-1470.6501726881,-1479.434671179,-1487.731595177,-1368.005388013
gdb_13591,CC1CN1C(=O)CO,4.17172,1.3264,1.1253,4.1079,66.25,-0.2573,0.0006,0.2579,1076.244,0.140697,-400.998531,-400.989928,-400.988983,-401.031991,30.605,-1599.642805255,-1609.3528795211,-1618.835795529,-1486.632826918
gdb_108741,CNC1=CC(=N)NC1=O,3.58789,1.21426,0.91547,1.8529,81.92,-0.2123,-0.0559,0.1565,1226.562,0.125678,-434.124536,-434.115869,-434.114925,-434.158365,31.401,-1614.331535927,-1623.112896873,-1632.002816876,-1505.436761612
gdb_27152,CC1=C(OC=C1)C1CN1,2.92389,1.34729,0.99402,1.8026,80.99,-0.2058,0.0128,0.2186,1203.9533,0.148828,-401.955291,-401.946984,-401.94604,-401.9888,30.807,-1805.3371179101,-1816.122742602,-1826.198654615,-1683.4867927811
gdb_116251,CNC1CCOC1C#N,2.12101,1.46346,1.01889,4.27,75.29,-0.2342,0.0189,0.2531,1221.5578,0.160179,-419.208715,-419.1995,-419.198556,-419.243484,32.819,-1815.416167468,-1826.519939223,-1837.188847241,-1687.362915874
gdb_102272,CC(=O)CC(CO)C=O,2.83315,0.93259,0.83192,2.7549,72.63,-0.2467,-0.0275,0.2192,1449.5721,0.155048,-460.189045,-460.178458,-460.177514,-460.225818,36.449,-1827.2723225141,-1837.515151921,-1848.184059939,-1700.5807654501
gdb_116998,CCCC(=O)C#CC=O,4.3369,0.55243,0.50383,3.0848,83.12,-0.2762,-0.0814,0.1947,2129.4729,0.13188,-421.822027,-421.811547,-421.810603,-421.859747,34.437,-1733.9836970291,-1742.5171919201,-1752.0001079281,-1621.5133764321
gdb_83805,OC1C2OCC3NC3C12,2.62654,1.83027,1.52983,4.208,70.7,-0.2171,0.0588,0.2759,932.1497,0.150312,-439.033951,-439.026982,-439.026037,-439.064956,28.898,-1718.0211230871,-1729.645727312,-1739.721011816,-1594.34349175
gdb_55392,CC(=O)N1CCC=CC1,3.08755,1.26336,0.966,3.4072,82.17,-0.2321,0.017,0.2492,1247.8104,0.172247,-403.19645,-403.18774,-403.186796,-403.230183,32.783,-1956.3239409271,-1968.63378498,-1979.895689003,-1821.243216042
gdb_58305,CC(O)C(O)CC1CC1,3.43765,0.81255,0.69342,0.1233,82.24,-0.2444,0.0659,0.3103,1684.4839,0.203293,-425.411029,-425.400204,-425.39926,-425.447384,39.836,-2102.559893305,-2116.208214055,-2129.249106093,-1949.120137607
gdb_29229,c1c(c(nc(=O)o1)N)O,3.2541,1.45618,1.006,7.2603,65.1,-0.2299,-0.0425,0.1874,1066.2496,0.089272,-489.944398,-489.936386,-489.935441,-489.97693,29.57,-1377.231025331,-1383.757118931,-1390.86742341,-1287.374874076
gdb_21701,c1(c(=O)nnon1)N,3.53044,2.49126,1.46083,3.9104,54.27,-0.2653,-0.1059,0.1594,744.383,0.059052,-446.699043,-446.6923,-446.691356,-446.730294,24.021,-966.584115659,-971.23960493,-976.572176412,-898.062015386
gdb_81415,CC1C2OC1C(C=O)=C2,3.49035,1.19393,1.05802,3.5246,76.64,-0.2521,-0.0699,0.1822,1167.9898,0.135498,-421.793103,-421.785345,-421.784401,-421.82549,29.602,-1715.833626713,-1726.075201102,-1735.55811711,-1600.016800619
gdb_46836,N=C1OCC2CC1C=C2,2.80253,1.82067,1.49269,3.2808,77.14,-0.2468,-0.0025,0.2443,938.0063,0.151476,-401.970154,-401.963287,-401.962342,-402.001327,27.93,-1814.663784177,-1826.353021829,-1836.428306333,-1691.347598024
gdb_10629,CCC1(CC1O)C#N,2.48223,1.79703,1.27399,4.5395,69.27,-0.2788,0.0312,0.31,1003.9745,0.140834,-363.864629,-363.855873,-363.854929,-363.897797,31.708,-1652.2939479,-1661.908640798,-1671.392184315,-1539.3567606071
gdb_33845,N#CC12CN1C1(CC1)C2,4.33181,1.12571,1.04209,4.632,79.01,-0.2592,-0.0012,0.258,1166.6371,0.13633,-380.822462,-380.814743,-380.813799,-380.854615,30.077,-1710.057406368,-1720.323453608,-1729.806369616,-1593.989576674
gdb_78105,OC1C2C(CC12O)C=O,2.79465,1.15607,0.95688,3.3049,69.76,-0.2448,-0.0212,0.2237,1227.5281,0.133579,-458.927391,-458.91852,-458.917576,-458.961199,32.802,-1663.4247025421,-1672.9672319051,-1682.450147913,-1548.2435430651
gdb_57192,CC(C)([NH3+])C(N)C([O-])=O,2.29019,1.38158,1.0823,5.4786,74.6,-0.2408,0.0234,0.2642,1204.8609,0.181983,-457.584231,-457.574244,-457.5733,-457.618297,38.385,-1914.037364435,-1926.4331772211,-1938.2880772491,-1771.9159885701
gdb_44016,O=C1CC23CN4C2C1C34,4.51777,1.55679,1.3517,2.2181,72.4,-0.2331,-0.0231,0.21,922.369,0.126033,-400.653242,-400.647134,-400.646189,-400.683549,25.531,-1616.141271883,-1626.5296833781,-1635.418975872,-1505.652624708
gdb_6903,CC#CC1CC1(C)C,4.50493,1.01054,0.94441,0.2327,86.26,-0.2229,0.0573,0.2803,1343.7332,0.174514,-311.847603,-311.837768,-311.836824,-311.883189,35.119,-1926.547383859,-1938.151907796,-1949.414439328,-1795.6352012611
gdb_78302,CC1C2C1C1(C)CC2C1,2.8831,1.40992,1.17488,0.095,89.65,-0.2437,0.0973,0.3409,1184.7545,0.207345,-351.129119,-351.120938,-351.119994,-351.161086,34.076,-2199.010536641,-2214.3192462051,-2227.360138243,-2043.3293187951
gdb_128800,COCc1nc(no1)N,4.59433,0.93787,0.8932,2.7505,67.31,-0.2406,-0.0144,0.2262,1323.243,0.12444,-471.194654,-471.185927,-471.184982,-471.229303,30.827,-1521.655359226,-1530.398442123,-1539.2877346171,-1413.019118619
gdb_78307,CC1C2N1C1CC2(O)C1,3.0552,1.44217,1.21636,1.8579,78.91,-0.2253,0.0711,0.2964,1101.823,0.171981,-403.095171,-403.087411,-403.086467,-403.126787,32.126,-1892.770456916,-1905.676434519,-1916.938338542,-1756.361295478
gdb_76392,[NH3+]C1(C(O)C1O)C([O-])=O,2.68231,1.21588,1.14551,5.2391,61.4,-0.2478,0.0196,0.2675,1120.4727,0.123598,-512.166218,-512.157314,-512.15637,-512.199611,33.322,-1528.0107703781,-1536.6427841821,-1545.5327041851,-1418.6905449611
gdb_115581,CC1(CO)OCC1CO,3.19955,0.98073,0.91057,2.8062,74.35,-0.246,0.0643,0.3103,1366.051,0.18086,-461.336646,-461.326579,-461.325635,-461.371796,36.859,-1919.5506585091,-1931.896898084,-1943.751798112,-1778.4696925661
gdb_1824,N=C1CCC(=O)N1,5.85945,2.24095,1.65393,0.6383,56.66,-0.2573,-0.0057,0.2516,706.265,0.103992,-340.699868,-340.693683,-340.692739,-340.730933,22.338,-1304.491437069,-1312.1639896121,-1319.276176618,-1219.110052493
gdb_56039,NC(=O)OC1CCOC1,3.71932,0.99939,0.92092,3.2646,68.18,-0.2485,0.0528,0.3013,1300.8034,0.148432,-476.2713,-476.26243,-476.261486,-476.306415,31.84,-1730.283903965,-1740.714986072,-1750.790898085,-1608.929310946
gdb_26599,CC1=C(O)C=COC1=N,2.31892,1.85853,1.03822,4.5318,77.97,-0.2001,-0.0306,0.1695,1091.6556,0.124412,-437.927904,-437.919632,-437.918688,-437.960653,31.222,-1651.8182960781,-1660.848150588,-1669.738070591,-1542.606002209
gdb_113318,CCC1NC1(CN)C#N,2.47873,1.05099,0.84328,4.3177,81.53,-0.2466,0.0225,0.2691,1444.1758,0.171006,-399.314111,-399.303975,-399.303031,-399.349603,36.369,-1869.2821675371,-1880.696556247,-1891.95846027,-1734.945040817
gdb_66184,CC1(COC=N1)C1CC1,2.71352,1.41649,1.24793,1.3451,78.47,-0.2492,0.0214,0.2706,1108.4937,0.171689,-403.15383,-403.145311,-403.144367,-403.187306,32.447,-1929.5795073471,-1942.009205619,-1953.271109642,-1794.337512649
gdb_119826,C1C(=O)NC(=N1)CCO,5.88876,0.75531,0.67786,2.6506,70.59,-0.245,-0.0102,0.2348,1577.7446,0.136047,-455.194821,-455.185879,-455.184935,-455.229583,31.789,-1670.3643245731,-1679.861673288,-1689.344589296,-1555.421618516
gdb_25214,c1cncc(=O)c(=O)[nH]1,2.64115,1.77347,1.06102,5.0857,74.7,-0.2467,-0.1001,0.1467,1023.7085,0.090933,-452.781703,-452.774476,-452.773532,-452.814826,26.281,-1411.814301339,-1418.833617013,-1425.944549001,-1322.585031575
gdb_74968,CC1=CC2NCC1C2=O,2.50891,1.62904,1.43292,2.0037,77.48,-0.2129,-0.0008,0.2121,1011.2754,0.149588,-401.961406,-401.953772,-401.952828,-401.993351,29.908,-1809.174335445,-1820.3822736941,-1830.458185707,-1686.3425862401
gdb_69559,CC12OC1C1(O)CCC21,2.71297,1.55649,1.36059,0.8957,74.78,-0.2412,0.0695,0.3107,1040.7899,0.157596,-422.970617,-422.962289,-422.961344,-423.002896,32.99,-1826.8826394251,-1838.5436391721,-1849.211919681,-1697.627080587
gdb_50973,C(C=O)C(CC=O)C#N,2.73904,0.82088,0.66845,2.0385,70.91,-0.2668,-0.0551,0.2117,1588.1251,0.120659,-437.91015,-437.900223,-437.899279,-437.947224,32.641,-1640.6775012921,-1648.668828407,-1657.55874841,-1534.1791838481
gdb_100287,CC(C)C(C)(CO)CO,1.79285,1.30663,1.11732,2.1387,84.29,-0.2619,0.0601,0.3221,1320.5479,0.22657,-426.619158,-426.607699,-426.606755,-426.654708,43.322,-2232.8200940521,-2247.8476795841,-2262.0745636321,-2065.5042318371
gdb_131242,c1c(nc2n1cno2)O,5.57474,1.3377,1.07882,2.7919,62.49,-0.2199,-0.0249,0.195,992.779,0.079878,-468.801998,-468.795745,-468.7948,-468.832532,24.354,-1275.94542515,-1282.686754337,-1289.204062811,-1191.4689085521
gdb_94582,CC1CCC1CC(C)=O,3.17822,0.91379,0.77437,2.4661,86.02,-0.2407,-0.0075,0.2332,1564.4924,0.203639,-388.310155,-388.299806,-388.298862,-388.346611,37.569,-2175.9364032021,-2189.8840457451,-2202.924937783,-2022.8160495851
gdb_131368,C1CNc2c1c(n[nH]2)O,3.30723,1.51946,1.05959,2.8937,71.29,-0.1898,0.0502,0.2401,1073.5979,0.128321,-434.077572,-434.070127,-434.069183,-434.109332,28.703,-1584.861203251,-1594.4093801951,-1603.299300198,-1474.668112815
gdb_124953,CC1=C(C=NO1)C1CN1,2.93443,1.36114,0.98407,2.7512,74.47,-0.2527,-0.0134,0.2393,1174.8133,0.136862,-417.9787,-417.970495,-417.969551,-418.012389,29.724,-1671.422304747,-1681.3827551041,-1690.8656711121,-1556.062305205
gdb_49818,O=CC1CC(=O)C(=O)N1,3.14198,1.22431,0.94316,5.332,64.29,-0.2462,-0.0733,0.1729,1162.6524,0.100062,-473.878277,-473.870197,-473.869253,-473.911967,28.585,-1484.3436740861,-1491.7162773271,-1499.4202053201,-1388.8368042861
gdb_125543,Cc1c(nn2c1CC2)C,3.03505,1.46328,1.01238,2.5928,85.05,-0.217,0.0413,0.2583,1196.7812,0.160038,-382.071304,-382.062401,-382.061456,-382.105665,31.892,-1865.865381032,-1877.165563104,-1887.833843613,-1737.812129438
gdb_47457,N=C1OCCN1CC#N,2.81965,1.30271,1.05297,4.4693,70.32,-0.2455,0.0163,0.2618,1139.4607,0.126306,-434.094944,-434.086768,-434.085824,-434.128606,29.23,-1595.762289599,-1604.8517574641,-1613.741677467,-1486.762721281
gdb_77125,OC1C(OC11CC1)C=O,2.75288,1.28287,1.00584,3.615,70.93,-0.2392,-0.0295,0.2097,1187.6763,0.132881,-458.922311,-458.913447,-458.912503,-458.956544,32.166,-1660.2369568221,-1669.783878748,-1679.266794756,-1545.3224886701
gdb_98765,CNC(=O)C1CC2OC12,3.1161,1.22333,1.02603,3.0782,72.69,-0.2361,0.0279,0.2641,1200.4578,0.147682,-439.076049,-439.067387,-439.066443,-439.110147,31.443,-1744.4379969691,-1755.000228457,-1765.07614047,-1622.701250969
gdb_21614,NC1=NC(=N)ON=N1,4.17619,2.06716,1.38273,4.138,58.89,-0.253,-0.0963,0.1567,799.5721,0.072067,-426.86187,-426.855019,-426.854075,-426.893239,24.669,-1056.488585107,-1061.96485615,-1067.890423637,-981.302966763
gdb_28194,C1C=Cc2c1[nH]c(n2)O,5.10059,1.26807,1.022,2.422,73.44,-0.1798,0.0038,0.1836,1093.1846,0.115425,-416.85208,-416.845093,-416.844149,-416.883237,27.671,-1592.309735081,-1601.257385912,-1609.55430991,-1488.7318445231
gdb_2390,C1COC12COC2,6.22101,2.03752,2.02885,2.4446,56.47,-0.2489,0.0618,0.3107,692.6136,0.125312,-345.60923,-345.602813,-345.601868,-345.64007,23.02,-1408.1477662521,-1417.4524697041,-1425.750021211,-1309.614420545
gdb_54043,CC(=O)C(CC#N)C#N,2.47387,1.13883,0.83116,4.417,70.59,-0.2902,-0.058,0.2322,1323.0318,0.110071,-416.852883,-416.843275,-416.84233,-416.88878,32.441,-1592.8136248081,-1600.1165745501,-1608.412871039,-1492.2101269101
gdb_131392,c1c(c(n[nH]1)O)NC=O,3.23862,1.27784,0.9163,1.9498,66.73,-0.2099,0.0069,0.2168,1165.7064,0.102762,-470.04799,-470.040044,-470.0391,-470.080786,29.156,-1429.964999164,-1437.4210611021,-1445.124989095,-1333.536946152
gdb_83792,CC1C2OCC3CN3C12,2.34028,1.76791,1.49844,1.283,78.01,-0.2095,0.071,0.2804,1004.0759,0.17271,-403.082702,-403.074803,-403.073858,-403.114881,31.227,-1884.946047195,-1897.764801047,-1909.026077561,-1748.8901733241
gdb_73386,CC12COC3C1N2C3=O,2.91021,1.74647,1.40422,4.046,68.05,-0.2396,-0.0135,0.2261,943.3357,0.12454,-437.863361,-437.856094,-437.855149,-437.894885,28.189,-1611.3169826911,-1620.977483746,-1629.86677624,-1501.335990297
gdb_47587,O=C1CCCC2CCC12,2.23588,1.82207,1.15323,2.8637,81.46,-0.2326,-0.0104,0.2222,1115.614,0.184765,-387.11885,-387.110852,-387.109908,-387.151867,31.439,-2056.2334138711,-2069.8792245851,-2081.734124613,-1914.326018575
gdb_35009,C#CC12OCC1C2C#N,2.98237,1.33576,1.11673,4.8086,75.0,-0.257,-0.0076,0.2495,1079.8703,0.099645,-399.477093,-399.469227,-399.468283,-399.509603,29.31,-1505.9488089561,-1513.456954141,-1521.160882134,-1410.2135258801
gdb_131235,c1c(nnn1CC#N)O,4.39298,0.98171,0.85679,2.6158,65.36,-0.245,-0.0252,0.2199,1257.6848,0.090206,-448.925308,-448.917615,-448.916671,-448.958625,27.406,-1341.052621445,-1347.7788904161,-1354.889822404,-1251.584898261
gdb_77211,OC1C(NC1C#N)C#C,3.68785,1.051,0.90955,4.2386,72.93,-0.2611,-0.0068,0.2543,1238.3804,0.111608,-416.74977,-416.741016,-416.740072,-416.783769,31.795,-1528.1092892911,-1535.9481317191,-1544.245055717,-1426.3147793111
gdb_95009,OC1CCC2C3CC2C13,2.83903,1.6482,1.33369,1.6085,81.33,-0.2528,0.0683,0.3211,1035.1966,0.186008,-387.054507,-387.0472,-387.046256,-387.085888,30.499,-2015.8576022841,-2029.937021717,-2041.791921745,-1872.923602264
gdb_55553,NC(=O)NC(=N)C1CO1,3.33772,1.09355,0.86449,3.1912,68.62,-0.254,-0.0026,0.2514,1285.934,0.124812,-471.226176,-471.217334,-471.21639,-471.260491,32.003,-1541.435697924,-1550.106617286,-1558.996537289,-1432.589869311
gdb_121514,CCCCC#CC#CC,7.79552,0.38411,0.37025,0.2698,109.06,-0.2245,0.0027,0.2272,2974.4899,0.179814,-349.929175,-349.91773,-349.916786,-349.969332,38.664,-2073.886497059,-2085.3699117591,-2097.224811787,-1936.7155396951
gdb_126403,CCc1nnn(n1)C=O,5.83615,0.89917,0.82842,3.6773,71.33,-0.2943,-0.0857,0.2086,1365.1549,0.112465,-450.130919,-450.12266,-450.121716,-450.16495,28.493,-1469.73275453,-1477.880958895,-1486.177882893,-1367.342111
gdb_10869,CC12OC(C1O)C2=O,3.28095,2.02585,1.60157,1.5288,58.35,-0.2519,-0.0254,0.2265,812.2905,0.105067,-419.618876,-419.611554,-419.61061,-419.650264,27.296,-1374.0194342691,-1381.8676893321,-1389.572244834,-1279.8177831891
gdb_66175,C1CC(C1)(CNC=O)O,3.66715,0.88781,0.85811,3.8213,76.95,-0.2559,0.0202,0.2762,1425.2312,0.170307,-440.300388,-440.290929,-440.289985,-440.335494,34.901,-1884.870118606,-1896.709330909,-1907.971234932,-1750.394939906
gdb_109335,COC1=NCCN1C=O,1.95518,1.8851,0.97734,2.8689,73.08,-0.2346,-0.0057,0.2288,1176.793,0.136523,-455.179525,-455.170585,-455.169641,-455.214886,30.503,-1660.7659469091,-1670.264550642,-1679.74746665,-1546.199118743
gdb_117937,CCCC(C)C(=O)OC,2.606,0.82655,0.68584,1.7277,83.45,-0.2629,0.0191,0.282,1756.3775,0.203092,-425.474896,-425.463412,-425.462468,-425.513087,39.549,-2142.6370106081,-2155.8718029271,-2168.9126949651,-1990.3493614341
gdb_18030,C1NC2=NCCOC12,3.87989,2.21882,1.55428,1.2916,66.1,-0.233,0.0194,0.2523,808.7039,0.133565,-379.898944,-379.892478,-379.891534,-379.929519,25.105,-1525.222747891,-1535.385256146,-1544.275803658,-1417.035803728
gdb_86052,OC1CC(O)(CC=O)C1,2.81911,1.18669,1.03039,2.8357,71.62,-0.2488,-0.0323,0.2166,1210.2568,0.156984,-460.159962,-460.150891,-460.149946,-460.193672,34.531,-1809.0224782671,-1820.216611318,-1830.884891827,-1680.408861136
gdb_127189,CN1C(=N)C=NNC1=O,2.36297,2.02625,1.0983,1.8318,71.35,-0.2486,-0.0575,0.1911,1024.9361,0.11523,-450.169402,-450.161619,-450.160675,-450.201879,28.75,-1493.881183377,-1502.328082026,-1510.625006024,-1390.515390861
gdb_61804,CC(CC=O)C1(C)CO1,3.0472,0.88718,0.84267,2.953,79.29,-0.2499,-0.0215,0.2284,1465.9619,0.178781,-424.222966,-424.212587,-424.211643,-424.259142,37.072,-1984.8912881521,-1997.042372428,-2008.897272456,-1844.710170115
gdb_96271,CC1CCCCC(=O)O1,2.20452,1.58289,1.10277,2.7957,78.36,-0.2639,-0.0012,0.2627,1184.7911,0.183201,-424.275054,-424.266193,-424.265249,-424.308643,33.835,-2017.5769769441,-2030.6806198821,-2042.53551991,-1875.7724931241
gdb_64785,CC1(CC#CC#N)CN1,4.49676,0.68147,0.66492,5.9203,86.91,-0.2612,-0.0373,0.2239,1686.0835,0.135269,-380.838118,-380.828888,-380.827944,-380.872962,33.204,-1719.8816872721,-1729.1995684131,-1738.682484421,-1605.5024842971
gdb_104374,COC1(C)CCCC1=O,2.12225,1.55165,1.35046,1.6753,78.57,-0.2254,-0.0207,0.2047,1118.3852,0.18128,-424.255712,-424.246208,-424.245264,-424.289661,35.647,-2005.4396978661,-2018.1398525171,-2029.994752545,-1863.8611172861
gdb_5697,c1[nH]c2c(n1)CCO2,4.84445,2.13446,1.51087,2.4206,62.71,-0.1858,0.0418,0.2275,783.7113,0.110725,-378.740942,-378.734721,-378.733776,-378.77168,23.345,-1426.4176907871,-1434.956833259,-1442.660761252,-1331.703992363
gdb_9461,OC1(COC1=O)C#C,3.00848,1.80862,1.66751,3.286,56.47,-0.2664,-0.0212,0.2452,820.5781,0.081555,-418.450148,-418.442539,-418.441595,-418.482133,27.099,-1268.4837156311,-1274.374770123,-1280.893333615,-1188.027649196
gdb_14413,CC12C3NC1C(=O)C23,3.37672,2.17501,1.77046,2.9309,65.19,-0.2196,0.0016,0.2212,784.5822,0.119573,-362.615364,-362.608739,-362.607795,-362.646035,25.558,-1496.220536929,-1505.3953460181,-1513.692897525,-1395.087421435
gdb_52083,C1CC1(COC=O)C=O,2.87723,1.09154,0.8998,5.6035,71.28,-0.265,-0.0343,0.2307,1295.2573,0.133574,-458.982262,-458.973119,-458.972175,-459.01727,32.049,-1697.8567488811,-1707.228595796,-1716.711511804,-1583.428600204
gdb_52482,CC#CC#CC1(CC1)O,5.83439,0.54725,0.52332,1.6369,100.37,-0.2201,-0.012,0.2082,2115.5673,0.133233,-384.631439,-384.621453,-384.620509,-384.668401,35.127,-1751.0638645001,-1759.9079763461,-1769.390892354,-1638.3739157531
gdb_116495,CCC1CCCCOC1,2.70058,1.07626,0.84808,1.2498,88.99,-0.2411,0.0824,0.3234,1482.8143,0.230762,-389.501379,-389.491648,-389.490703,-389.536405,36.884,-2295.5885643041,-2311.7011128971,-2325.927369436,-2128.1999110451
gdb_292,CC(C)C(C)O,4.47958,2.66966,2.28942,1.414,59.83,-0.2613,0.0684,0.3297,675.0478,0.164151,-272.843742,-272.8356,-272.834656,-272.875156,29.475,-1595.144820743,-1606.032729402,-1616.110523942,-1479.612883735
gdb_73857,CC1=C(NC(=O)OC1)C,2.76338,1.39674,0.95868,4.9,76.64,-0.2157,0.0087,0.2245,1215.9285,0.14761,-439.150928,-439.141882,-439.140938,-439.184834,32.884,-1791.4252433801,-1801.7465114121,-1811.8224234251,-1669.5680156521
gdb_24544,c1cnc-2occnc12,3.92363,1.81471,1.24082,2.094,76.43,-0.2371,-0.0959,0.1412,907.3719,0.092902,-415.640248,-415.634464,-415.633519,-415.670271,23.29,-1459.725868507,-1467.651307177,-1474.761611656,-1368.807344515
gdb_15825,CC(CCO)C1CO1,3.81627,1.00735,0.84808,2.8084,71.56,-0.2622,0.0789,0.341,1363.1143,0.175113,-386.113276,-386.103735,-386.102791,-386.148156,33.69,-1819.90787689,-1831.695633455,-1842.958164987,-1688.040625594
gdb_76728,OC1C(O)C1NCC=O,3.59176,0.75357,0.73027,1.8422,69.62,-0.2435,-0.0367,0.2068,1567.1619,0.1457,-476.182562,-476.17314,-476.172196,-476.218198,33.675,-1674.6000103231,-1684.684707462,-1694.760619475,-1553.572349493
gdb_4567,Cc1cnc(cn1)C,5.71748,1.52122,1.21964,0.0,75.17,-0.2389,-0.0433,0.1956,991.716,0.131192,-342.850556,-342.842816,-342.841872,-342.883431,27.457,-1631.534695162,-1640.8983844601,-1649.788931972,-1525.047045371
gdb_25953,CC(=N)OC1=CN=CO1,4.90522,1.01284,0.9731,3.6421,68.16,-0.2349,0.0051,0.24,1229.8615,0.112663,-453.97462,-453.966554,-453.96561,-454.008363,28.621,-1532.5288351781,-1540.798776289,-1549.095700287,-1430.317659222
gdb_58741,CC(O)C12CC(C)(C1)C2,3.51454,1.05049,0.96589,1.5395,86.57,-0.2553,0.074,0.3293,1352.9239,0.204623,-388.253872,-388.24425,-388.243306,-388.287957,37.386,-2140.6183141551,-2155.0221557411,-2168.063047779,-1986.010136699
gdb_23994,C#Cc1cnc(o1)C#N,5.44664,1.00036,0.84514,4.9309,79.61,-0.2599,-0.0828,0.177,1229.435,0.065995,-414.411594,-414.404366,-414.403421,-414.443611,26.086,-1316.586045535,-1321.828255721,-1327.75256819,-1240.289736261
gdb_72807,OC12CNC1C(=O)C=C2,2.81192,1.58614,1.29485,2.8408,70.85,-0.2223,-0.0563,0.166,991.5432,0.12518,-437.88186,-437.874352,-437.873408,-437.913666,29.314,-1622.9252716821,-1632.4345430681,-1641.324463071,-1513.121236826
gdb_110088,OCC1C(C=O)C1C#N,2.0975,1.24565,0.96124,3.0847,70.89,-0.2693,-0.0471,0.2221,1240.1926,0.122778,-437.884724,-437.875535,-437.874591,-437.919591,32.174,-1624.7224574581,-1633.176886215,-1642.066806218,-1516.839227651
gdb_41905,C1OC2CCOC1CO2,2.23549,2.00205,1.77918,0.6772,69.47,-0.2507,0.0745,0.3252,907.9536,0.162656,-460.160067,-460.152978,-460.152033,-460.191402,28.536,-1809.0883667121,-1821.526222601,-1832.19450311,-1678.984415706
gdb_99770,CC(C)C(CO)C1CC1,1.86287,1.33935,0.8341,1.726,88.65,-0.2522,0.0849,0.3371,1469.8668,0.227872,-389.477496,-389.466735,-389.465791,-389.513292,40.551,-2280.601766857,-2296.0679811801,-2310.294865228,-2113.696295528
gdb_694,OC1CN2CC12,6.88853,3.57139,3.00581,1.7907,49.2,-0.235,0.0621,0.2971,480.0539,0.108991,-286.432515,-286.427104,-286.426159,-286.461069,20.301,-1189.1772456841,-1197.335490193,-1204.447677199,-1104.969930447
gdb_103199,CCC1(O)C2C3CC1C23,2.9263,1.49578,1.26146,1.2015,80.89,-0.2409,0.0693,0.3102,1092.4169,0.182456,-387.038294,-387.029919,-387.028975,-387.070894,33.69,-2005.6837988671,-2019.093038688,-2030.947938716,-1863.514732318
gdb_69778,CC12CC3(C)NC3C1N2,3.1726,1.43193,1.17494,3.1188,81.67,-0.225,0.0714,0.2965,1132.302,0.183965,-383.243978,-383.23569,-383.234746,-383.276127,33.474,-1973.8772501841,-1987.340455779,-1999.195355807,-1831.06498691
gdb_45658,C1C=CC2=NCC(=O)N21,3.20127,1.74831,1.14685,3.7171,74.19,-0.2382,-0.0482,0.19,994.0697,0.115616,-416.870781,-416.864077,-416.863133,-416.902014,25.827,-1604.0447808901,-1613.1700167681,-1621.466940766,-1500.5145810161
gdb_36267,C#CCC1C2C3NC3C12,4.52095,0.99169,0.92334,2.6819,81.32,-0.2123,0.0598,0.2721,1288.2101,0.146829,-364.676713,-364.668624,-364.66768,-364.710426,31.698,-1767.2027684711,-1778.1258176341,-1788.201729647,-1645.7364788501
gdb_133533,CC1(CCN1)C(F)(F)F,2.51229,1.39356,1.28315,2.9586,60.49,-0.2376,0.0687,0.3063,1049.2507,0.132287,-549.50267,-549.494013,-549.493069,-549.536271,32.23,-1585.448551675,-1595.1247404551,-1604.6076564631,-1470.0910621691
gdb_73365,OC12CCC3C1N3CC2,2.43097,1.93388,1.56976,2.438,76.17,-0.2232,0.07,0.2932,951.4857,0.173855,-403.140228,-403.132921,-403.131977,-403.171575,30.397,-1921.044129929,-1934.234369109,-1945.496273132,-1784.4661685701
gdb_70622,CC12OC1CCC21CN1,2.362,1.86417,1.2934,1.3166,78.07,-0.2424,0.0701,0.3125,1043.3034,0.171799,-403.124855,-403.116731,-403.115787,-403.157149,32.303,-1911.3974340721,-1924.0749983991,-1935.336902422,-1775.413723736
gdb_57111,OC(C#C)C1COCO1,3.03015,1.20608,0.93765,1.6312,70.08,-0.2527,0.0268,0.2795,1225.7721,0.134498,-458.912966,-458.903955,-458.903011,-458.947371,32.387,-1654.3728852171,-1663.82756332,-1673.310479328,-1539.5663486131
gdb_84262,CC1N=C2NCC2C1=O,3.03371,1.51968,1.11139,2.0038,74.75,-0.237,-0.0299,0.2071,1085.2493,0.13689,-418.002043,-417.994215,-417.99327,-418.034499,29.722,-1686.070247334,-1696.267268584,-1705.749557083,-1569.936529195
gdb_65701,CC1(CC=O)OC1C#C,5.05664,0.81607,0.77146,2.6282,76.96,-0.2512,-0.0316,0.2196,1450.2549,0.131158,-421.782281,-421.772526,-421.771582,-421.817622,34.602,-1709.0427243151,-1718.0311632311,-1727.5140792391,-1595.079559807
gdb_43410,O=C1C=CCCC2CN12,2.33735,1.92385,1.17651,4.2039,79.27,-0.2403,-0.0291,0.2112,1048.1693,0.15002,-401.964622,-401.9572,-401.956256,-401.996389,29.285,-1811.1924043891,-1822.5333745461,-1832.609286559,-1688.2489585821
gdb_25694,CC#Cc1coc(n1)C,6.27879,0.74543,0.6719,1.0299,85.61,-0.2175,-0.0064,0.211,1661.8546,0.123234,-400.773276,-400.764107,-400.763163,-400.809411,31.396,-1691.4636871891,-1699.9312936351,-1708.821213638,-1584.6321624661
gdb_8824,CNC(=O)C(N)C#N,2.89851,1.64474,1.0906,2.5378,63.12,-0.2611,0.0021,0.2632,1045.9625,0.118759,-396.014872,-396.0058,-396.004856,-396.049329,30.743,-1449.3644398991,-1457.002479447,-1465.300030954,-1349.990859641
gdb_23836,c1nc(c(=O)on1)F,3.44873,2.48829,1.44541,2.5355,47.96,-0.2916,-0.112,0.1796,730.1333,0.048221,-474.610059,-474.604238,-474.603294,-474.640387,20.712,-975.06113474,-979.407262074,-984.146837551,-913.092738463
gdb_20030,OCC1CC1C1CO1,4.15936,1.26489,1.12713,2.8142,67.89,-0.2542,0.0841,0.3382,1089.8869,0.15341,-384.89344,-384.885213,-384.884269,-384.926481,30.114,-1682.3014282801,-1693.136626183,-1703.213165705,-1562.651149705
gdb_2508,COC(C#C)C#C,3.33382,2.32693,1.43506,1.2257,61.73,-0.2688,0.007,0.2758,820.8154,0.097903,-307.221351,-307.21338,-307.212436,-307.253368,27.979,-1301.7686755181,-1308.321752005,-1315.433939011,-1217.600893348
gdb_47065,O=C1NCC2OCC2N1,3.71242,1.34954,1.06718,2.2313,67.97,-0.2432,0.0552,0.2984,1086.1946,0.139755,-455.170034,-455.162673,-455.161729,-455.202225,28.255,-1654.81025899,-1665.299699434,-1674.782615442,-1538.254227294
gdb_6993,CC1(O)C(O)CC1=O,2.78037,1.96187,1.5184,2.2976,61.03,-0.241,-0.0312,0.2098,877.9445,0.126841,-420.877118,-420.8682,-420.867256,-420.910612,31.989,-1535.7259935331,-1544.34984972,-1553.240397232,-1429.4749146351
gdb_48118,N=C(C=O)N1CC=CC1,3.01937,1.35688,0.94713,3.5503,76.97,-0.2273,-0.0558,0.1715,1185.3734,0.136645,-418.022218,-418.013979,-418.013034,-418.05558,30.06,-1698.730241409,-1708.66935646,-1718.151644959,-1583.165046424
gdb_111656,CCC1C2OCC(=O)C12,2.81001,1.22968,1.13015,2.288,75.85,-0.2426,-0.0226,0.22,1186.1711,0.158738,-423.032582,-423.023944,-423.023,-423.0669,31.92,-1865.7662346101,-1877.232706567,-1887.9016145851,-1737.790166623
gdb_104610,CCC1(CC1)CC(C)C,2.07613,1.08795,0.93668,0.1819,95.75,-0.2592,0.0777,0.337,1505.3437,0.250519,-353.55693,-353.545777,-353.544833,-353.592796,42.366,-2466.7805496121,-2483.7785134041,-2499.191389462,-2286.8040658131
gdb_111201,COC1C2CC1N2C=O,4.94833,0.93127,0.90282,3.5404,75.29,-0.2382,0.0138,0.2519,1325.9343,0.146741,-439.018632,-439.010203,-439.009259,-439.052182,30.793,-1708.4083127161,-1719.116753801,-1729.192665814,-1586.3276917841
gdb_86548,CC1CC(O1)C1(C)CO1,3.5934,1.09227,0.98427,1.6429,78.55,-0.2418,0.0848,0.3266,1306.7568,0.180785,-424.200285,-424.190947,-424.190003,-424.234559,34.94,-1970.6587565231,-1983.463077668,-1995.317977696,-1829.284116368
gdb_22638,ON=C1CC(C=C1)C#C,5.21167,0.88132,0.79885,0.7302,83.6,-0.2267,-0.034,0.1927,1384.4345,0.123277,-400.687668,-400.679178,-400.678234,-400.721216,31.884,-1637.743896717,-1646.637581774,-1655.5275017769,-1529.2890062111
gdb_128340,CNc1c(n[nH]n1)CO,1.99067,1.69673,0.96052,1.1335,71.79,-0.2028,0.0053,0.2081,1200.5566,0.137883,-451.320251,-451.311327,-451.310383,-451.354133,32.029,-1588.197668604,-1597.705684972,-1607.18860098,-1472.342564461
gdb_40509,C1CC1C12CCC1CC2,2.94002,1.32171,1.13645,0.1451,88.89,-0.2442,0.0858,0.33,1205.1003,0.207145,-351.11761,-351.109153,-351.108209,-351.151197,33.606,-2191.7885355601,-2206.9240526401,-2219.964944678,-2037.1238822941
gdb_35289,N#CC1NC1CN1CC1,3.47577,0.91689,0.82317,3.6987,77.63,-0.2421,0.0134,0.2555,1412.5568,0.148163,-398.075971,-398.067297,-398.066353,-398.110409,31.514,-1720.189794191,-1730.744495571,-1740.820407584,-1598.562234757
gdb_98058,CC(=O)C(=O)C(=N)NC,3.53834,1.01537,0.79705,2.6622,72.71,-0.2291,-0.1079,0.1212,1414.4726,0.133092,-455.176283,-455.165798,-455.164854,-455.213996,35.17,-1658.731562731,-1667.260665059,-1676.743581067,-1545.640635733
gdb_34641,N#CC1=CCCN2CC12,3.07615,1.38894,1.02612,3.969,80.96,-0.239,-0.0459,0.193,1135.184,0.138241,-380.868959,-380.861395,-380.86045,-380.901146,29.012,-1739.2346923411,-1749.5980034761,-1759.080291975,-1623.188197953
gdb_86726,CC1OC(C=O)C=C1C,2.57727,1.33516,1.1133,3.2908,79.1,-0.2284,-0.0263,0.2021,1181.7816,0.156792,-423.047468,-423.038128,-423.037184,-423.081861,33.782,-1875.107333584,-1886.1332942231,-1896.802202241,-1747.1783287721
gdb_99003,COC(=N)NC(=N)OC,5.05521,0.7783,0.68027,3.8321,72.92,-0.2378,0.0278,0.2656,1640.6036,0.146904,-472.421908,-472.411864,-472.41092,-472.45756,34.884,-1663.916669598,-1673.61042863,-1683.686340643,-1542.538858746
gdb_95420,CC1CCN=C(O1)C#C,2.88851,1.27064,0.91692,2.2626,82.6,-0.2464,-0.0193,0.2271,1270.114,0.147162,-401.937151,-401.928495,-401.927551,-401.970399,32.708,-1793.95410465,-1804.5207287011,-1814.596640714,-1671.939999672
gdb_43757,N=C1OC2(CC12)C1CC1,3.33596,1.28056,1.08503,2.9802,78.63,-0.2513,0.0208,0.272,1153.2146,0.147842,-401.908463,-401.900625,-401.899681,-401.941187,30.559,-1775.952126458,-1787.032052871,-1797.107964884,-1653.609206764
gdb_69314,CC12NC1C(C)(O)C=C2,3.00969,1.33885,1.26942,2.7082,79.91,-0.2309,0.0076,0.2384,1117.5577,0.170359,-403.138999,-403.130278,-403.129334,-403.171563,34.8,-1920.2729213681,-1932.575862822,-1943.837766845,-1784.458638462
gdb_50946,N=COC(CC#C)C#N,3.235,0.90777,0.74276,3.2344,74.17,-0.2855,-0.0063,0.2792,1460.4213,0.109773,-416.771515,-416.761876,-416.760932,-416.80733,32.831,-1541.7544724961,-1549.037969459,-1557.334893457,-1441.09951886
gdb_131790,c1cnnc(n1)CCO,5.06072,0.90325,0.77539,3.2409,72.98,-0.238,-0.0746,0.1634,1399.4979,0.124998,-434.068988,-434.060794,-434.05985,-434.10296,29.197,-1579.474665995,-1588.552838698,-1597.442758701,-1470.669625467
gdb_64773,CC1(CC#N)CCCO1,2.93103,1.14982,1.07706,5.4011,78.83,-0.2583,0.0332,0.2914,1226.9117,0.17093,-403.181371,-403.172257,-403.171313,-403.215761,33.827,-1946.8617327161,-1958.9180631331,-1970.179967156,-1812.193281244
gdb_55073,NC(=O)C1CC1OC=N,2.30407,1.32778,1.00537,4.1232,70.93,-0.2524,0.0156,0.268,1207.8764,0.134869,-455.152524,-455.143123,-455.142179,-455.18784,33.337,-1643.8225764001,-1653.031898484,-1662.514814492,-1529.227510329
gdb_100717,CC(CO)N(C)C(N)=O,2.61642,1.06,0.95455,3.5224,76.06,-0.225,0.0607,0.2858,1348.2387,0.181213,-457.575709,-457.564721,-457.563777,-457.612351,39.224,-1908.6897327371,-1920.457409014,-1932.312309042,-1768.1848200561
gdb_57596,CC(O)(C=O)C1(O)CC1,2.08478,1.58235,1.32451,1.7102,71.58,-0.252,-0.0454,0.2066,1079.5251,0.155472,-460.154602,-460.144948,-460.144003,-460.188576,36.741,-1805.6590300271,-1816.487325331,-1827.15560584,-1677.2110752721
gdb_54232,CC1(COC1=O)C(N)=O,2.33256,1.51852,1.29855,1.5564,64.59,-0.2602,-0.0098,0.2503,1035.9103,0.123773,-475.086693,-475.077865,-475.07692,-475.120466,31.907,-1614.7839699161,-1623.464301913,-1632.353594407,-1505.958221591
gdb_56640,CC(C#N)C1(O)CC1O,2.02712,1.50705,1.14372,4.2187,71.85,-0.2642,0.0321,0.2963,1146.745,0.145211,-439.078024,-439.068316,-439.067372,-439.112512,35.855,-1745.6773272441,-1755.583184318,-1765.659096331,-1624.185309754
gdb_6748,CC(=O)C#CCCO,7.1491,0.66614,0.61634,2.3081,72.7,-0.2546,-0.0459,0.2087,1740.2368,0.127284,-383.727345,-383.717606,-383.716662,-383.763558,32.142,-1578.4179408391,-1586.527239646,-1595.417787158,-1474.129082584
gdb_44782,O=C1CC2OC11COC21,2.47607,2.17889,1.57562,2.2916,65.41,-0.246,-0.0376,0.2084,859.917,0.111899,-457.634053,-457.627351,-457.626407,-457.664945,26.902,-1479.6950874141,-1488.82157831,-1497.118502308,-1376.055073465
gdb_30416,CN=C1NC(=O)OC=N1,4.05061,1.19693,0.92921,2.097,70.19,-0.2582,-0.0536,0.2046,1183.0301,0.102207,-470.070322,-470.06255,-470.061606,-470.103197,27.777,-1443.978530152,-1451.543778656,-1459.247706649,-1347.600050351
gdb_45784,C1CC12CC(=O)CC=C2,2.77239,1.43271,1.0754,2.703,82.54,-0.228,-0.0112,0.2168,1151.7529,0.159938,-385.914743,-385.906775,-385.90583,-385.947479,31.338,-1928.497054322,-1940.3845848181,-1951.052865327,-1799.784290769
gdb_127138,Cc1cc(no1)N(C)C,4.11307,1.04202,0.84914,3.0907,81.05,-0.2055,0.0112,0.2167,1384.4385,0.158315,-419.20576,-419.196185,-419.195241,-419.240525,33.978,-1813.561878373,-1824.439746888,-1835.108654906,-1685.506116743
gdb_132657,c1c(c(nc(n1)N)F)F,3.16978,1.41318,0.97776,2.2156,60.96,-0.2318,-0.0378,0.194,1060.6704,0.077909,-518.115786,-518.108701,-518.107757,-518.147354,26.764,-1279.387939524,-1285.607181223,-1292.125117206,-1195.734714734
gdb_74201,CC1=CC(=O)CCC1=O,2.78167,1.38638,0.95416,0.7376,78.36,-0.2526,-0.0885,0.1641,1191.5648,0.135789,-421.893078,-421.884694,-421.88375,-421.9264,30.952,-1778.5688389881,-1788.4175927431,-1797.9005087511,-1663.338733809
gdb_122625,CC1COC1CCCO,3.72786,0.6743,0.60798,2.7359,82.72,-0.2407,0.0799,0.3206,1883.8301,0.204378,-425.406383,-425.395749,-425.394805,-425.443624,37.486,-2099.6444864911,-2113.4126614601,-2126.453553498,-1946.760703767
gdb_121200,OCCC1CCC1C#N,2.31053,1.01809,0.77112,5.3251,79.64,-0.271,0.0273,0.2984,1488.2435,0.170914,-403.148908,-403.139325,-403.138381,-403.184113,34.468,-1926.4909080491,-1938.252936745,-1949.514840768,-1792.3338764121
gdb_10996,CC12CN1C(=O)C=C2,4.23909,1.9113,1.57573,4.4868,67.32,-0.2506,-0.0528,0.1978,824.0487,0.119386,-362.677373,-362.670588,-362.669644,-362.708055,26.128,-1535.13174251,-1544.2061501591,-1552.503701666,-1434.005529615
gdb_78448,CC1C2C1C1CC2C1O,3.74213,1.19391,1.1187,1.5905,82.01,-0.244,0.0763,0.3203,1188.2055,0.183997,-387.045056,-387.037124,-387.03618,-387.076865,32.702,-2009.9270147251,-2023.6142410331,-2035.469141061,-1867.2615885571
gdb_33899,C#CC12NC1C1OCC21,4.21601,1.27359,1.16963,2.4382,76.42,-0.2271,0.0162,0.2433,1056.0728,0.1243,-400.629066,-400.621831,-400.620887,-400.660562,28.922,-1600.9706142991,-1610.651823151,-1619.541743154,-1491.2280753251
gdb_123173,COCCOCC1CN1,2.53897,0.97966,0.77678,3.1443,79.85,-0.2311,0.0825,0.3136,1543.2883,0.193155,-441.428082,-441.417705,-441.416761,-441.465292,36.019,-1964.6566329381,-1977.696897467,-1990.1447935,-1818.130771402
gdb_45219,O=C1CN2CC3OC1C23,3.16831,1.83307,1.44327,2.8237,67.28,-0.2241,-0.0394,0.1847,896.2313,0.126154,-437.849579,-437.843108,-437.842164,-437.880651,25.804,-1602.6686536531,-1612.828651872,-1621.718571875,-1492.404027191
gdb_49534,O=CC1C2CC1C2C#C,3.6696,1.13652,0.98403,2.1112,80.25,-0.2505,-0.0295,0.221,1197.8267,0.134874,-384.607784,-384.599787,-384.598843,-384.640518,30.536,-1736.220139105,-1746.312366352,-1755.79528236,-1620.877082306
gdb_36732,C#CCOC1CCCO1,4.3665,0.81775,0.78662,1.0817,78.03,-0.2581,0.0375,0.2956,1506.7133,0.158626,-422.992596,-422.983518,-422.982574,-423.027751,32.836,-1840.6746597361,-1851.865027733,-1862.533935751,-1713.2238167821
gdb_52515,CC#CC(=O)C(O)C#C,2.4113,1.0267,0.77727,4.5234,78.23,-0.2629,-0.0683,0.1946,1454.1289,0.107954,-420.574142,-420.563949,-420.563005,-420.611341,34.628,-1578.7762484781,-1585.712732964,-1594.009656962,-1479.349957464
gdb_73503,OC12CCC3COC1C23,2.78356,1.79863,1.43812,0.5766,73.13,-0.2234,0.0763,0.2997,960.33,0.161692,-423.020709,-423.013533,-423.012588,-423.051907,29.607,-1858.3158202531,-1870.6997103681,-1881.367990877,-1728.3819241861
gdb_75945,CC1C(=O)NCC=C1C,2.20997,1.62421,1.03521,3.5202,82.17,-0.2353,0.0186,0.2539,1196.7349,0.171812,-403.207844,-403.198689,-403.197745,-403.242184,34.098,-1963.473778473,-1975.504381021,-1986.766285044,-1828.773951551
gdb_84028,CC1C2CCOCCC12,2.589,1.35621,1.11168,1.2634,85.56,-0.2334,0.0817,0.315,1216.9899,0.208332,-388.284767,-388.276251,-388.275307,-388.317478,34.091,-2160.00520471,-2175.1030712501,-2188.143963288,-2004.5348298881
gdb_52687,CC#CC(O)C1OC1C,3.31636,0.8048,0.69853,1.5443,81.72,-0.2498,0.0302,0.28,1668.7256,0.155245,-422.976339,-422.965395,-422.964451,-423.014785,37.103,-1830.4732459231,-1840.492682126,-1851.1615901441,-1705.087535088
gdb_117596,CCCC(O)(C#C)C#N,2.17233,1.10247,0.91453,4.6029,78.81,-0.2927,-0.0121,0.2806,1378.2108,0.143279,-401.919662,-401.90883,-401.907885,-401.95623,37.68,-1782.9795997491,-1792.1807642161,-1802.25604872,-1663.048824651
gdb_25314,C#Cc1c([nH]cn1)C=O,2.39617,1.57222,0.94933,1.0949,78.67,-0.2419,-0.0707,0.1712,1130.0139,0.089942,-415.632241,-415.624669,-415.623725,-415.664576,27.761,-1454.7014039441,-1461.504856522,-1468.61578851,-1365.2336807601
gdb_65109,OC1(CC1)C12CCC1O2,3.21192,1.34285,1.16348,1.8807,75.54,-0.2424,0.0737,0.3161,1119.3778,0.158018,-422.971004,-422.962659,-422.961715,-423.003909,32.741,-1827.1254854081,-1838.7758175021,-1849.44472552,-1698.2627472041
gdb_46340,O=C1CCC1C#CC#N,4.22894,0.7491,0.66703,6.265,83.8,-0.2631,-0.0539,0.2092,1587.6098,0.099994,-399.543099,-399.534734,-399.53379,-399.577282,29.478,-1547.3681680101,-1554.5631862041,-1562.267114197,-1452.6827074911
gdb_49750,O=CC1C=CC(=O)C1=O,2.96743,1.37326,1.04422,3.6999,66.6,-0.2467,-0.1065,0.1403,1077.1535,0.087779,-456.602922,-456.595156,-456.594212,-456.636114,27.368,-1460.5027246491,-1467.184440481,-1474.2953724691,-1371.6769431721
gdb_126960,CCNc1c(n[nH]n1)N,3.33548,1.03771,0.80206,1.1973,76.04,-0.1899,0.0198,0.2097,1415.4599,0.149464,-431.447725,-431.438276,-431.437331,-431.482572,33.592,-1655.917812375,-1665.984939262,-1676.060223766,-1533.930690284
gdb_115720,COC1COC1C(C)O,2.6754,1.15112,0.98916,2.4203,75.24,-0.2473,0.0615,0.3088,1319.987,0.180604,-461.328194,-461.318238,-461.317294,-461.363428,36.012,-1914.2469524411,-1926.662845515,-1938.517745543,-1773.218697254
gdb_117041,CCCC(=O)C(=N)OC,4.49979,0.73034,0.63823,2.7486,78.38,-0.2485,-0.0526,0.1959,1790.4878,0.168052,-440.307555,-440.296933,-440.295989,-440.344557,36.694,-1889.3674756091,-1900.4768949451,-1911.7387989681,-1756.082053973
gdb_128815,COCc1cc([nH]n1)O,4.87043,0.82064,0.72027,2.042,72.11,-0.2169,0.0374,0.2543,1536.0977,0.135975,-455.147757,-455.138702,-455.137758,-455.182412,32.205,-1640.831240997,-1650.257681195,-1659.740597203,-1525.8213914771
gdb_75693,CC1C(=O)C2NC2C1=O,2.27456,1.75883,1.28936,2.6261,69.09,-0.2454,-0.0387,0.2068,1006.1735,0.124152,-437.901531,-437.893535,-437.89259,-437.934305,29.758,-1635.269001221,-1644.472048215,-1653.361340709,-1526.072395077
gdb_100426,C(C(=O)N)N=C(CO)N,3.12385,0.94011,0.79923,2.6723,71.93,-0.2317,0.0104,0.2421,1432.0227,0.147509,-472.442495,-472.432719,-472.431775,-472.47776,35.601,-1676.835197381,-1686.6971288251,-1696.773040838,-1555.214540546
gdb_119993,COCC1C(C)C1CO,2.04507,1.1984,0.89684,2.9382,83.07,-0.2428,0.0698,0.3125,1425.1979,0.205004,-425.398882,-425.388456,-425.387512,-425.434299,38.103,-2094.9375414821,-2108.8362383231,-2121.877130361,-1940.9091823421
gdb_53780,CC(=O)C(=O)C(=O)C#N,3.30345,1.08972,0.92265,3.8427,61.87,-0.2734,-0.1415,0.1319,1217.9702,0.072945,-472.647816,-472.638353,-472.637409,-472.683919,30.589,-1340.0699423511,-1344.797595157,-1351.3155311401,-1259.44821354
gdb_44608,O=C1CN2C3COC1C23,3.07056,1.8412,1.50781,3.0086,67.33,-0.2338,-0.0266,0.2072,884.8318,0.126497,-437.874002,-437.867466,-437.866522,-437.905013,25.971,-1617.9943059601,-1628.113516094,-1637.003436097,-1507.691401449
gdb_119823,C1C=C(NC1=O)CCO,4.19314,0.80265,0.70791,3.2563,75.37,-0.2125,0.0014,0.214,1558.0373,0.147292,-439.130563,-439.12142,-439.120476,-439.165278,33.11,-1778.6460225951,-1788.9064222541,-1798.982334267,-1657.296449648
gdb_87426,OC1CC11C2C3CC1C23,3.38962,1.38114,1.31366,1.6415,78.79,-0.2312,0.0794,0.3106,1046.3411,0.159856,-385.80961,-385.802148,-385.801204,-385.841282,30.492,-1862.5251506251,-1874.730200675,-1885.399108693,-1733.1447174961
gdb_127320,Cn1ccc2c1nno2,3.37828,1.72732,1.15123,5.325,71.44,-0.2311,-0.0393,0.1918,982.689,0.102287,-432.849379,-432.842126,-432.841182,-432.882422,26.453,-1442.010661928,-1449.902215112,-1457.606143105,-1345.9936273111
gdb_91852,OC1CN2CC2(C1)C#C,3.6345,1.20089,1.1079,2.0096,78.67,-0.2284,0.0391,0.2675,1140.559,0.147547,-401.892727,-401.884523,-401.883579,-401.925054,32.534,-1766.077644834,-1776.9279029531,-1787.003814966,-1643.485604067
gdb_56019,CC(=N)OC1CCOC1,3.58909,0.99214,0.90342,2.454,76.35,-0.2452,0.0287,0.2739,1366.3299,0.171166,-440.302278,-440.293072,-440.292128,-440.337619,33.074,-1886.056110616,-1898.054082696,-1909.315986719,-1751.728396531
gdb_33890,N#CC12OC1C1CC2N1,3.56649,1.51307,1.32837,3.4535,69.01,-0.2584,-0.0112,0.2472,949.595,0.115014,-416.747824,-416.741331,-416.740387,-416.778711,26.07,-1526.888156777,-1536.145797054,-1544.442721052,-1423.140838789
gdb_9831,CNC(=O)C1(CC1)O,3.86988,1.50651,1.20277,2.9394,66.46,-0.2379,0.0341,0.272,1025.779,0.141262,-401.019201,-401.01049,-401.009546,-401.052576,31.568,-1612.613416285,-1622.255719579,-1631.739263096,-1499.550099683
gdb_56970,OC(C#N)C1CC1C=O,2.29508,1.15631,0.85543,4.8368,71.04,-0.264,-0.0358,0.2282,1311.8002,0.122301,-437.881061,-437.871866,-437.870922,-437.915964,32.42,-1622.423891991,-1630.8745556941,-1639.764475697,-1514.563252508
gdb_64869,CC1(CC(C1)C=O)C#N,3.50922,0.91432,0.824,2.5893,77.89,-0.2626,-0.0405,0.2221,1395.7359,0.146242,-401.967017,-401.957903,-401.956959,-402.001431,33.095,-1812.6952884441,-1822.9745133731,-1833.050425386,-1691.4128589601
gdb_30035,CC1C=CN2C=CN=C12,3.22576,1.70548,1.18548,3.1813,80.39,-0.2123,-0.0133,0.1991,1024.9575,0.139004,-380.918411,-380.911294,-380.91035,-380.949854,28.068,-1770.266267409,-1780.9100750671,-1790.392991075,-1653.7529063251
gdb_50621,C1CN(C(=O)C=C1)C=O,2.94844,1.48395,1.03656,6.5314,73.75,-0.244,-0.0583,0.1857,1106.3925,0.125483,-437.946621,-437.938817,-437.937873,-437.979401,28.77,-1663.563382031,-1672.886910753,-1681.776830756,-1554.370540941
gdb_128415,CNCc1ncnnn1,5.31964,0.93398,0.80647,3.399,74.27,-0.2346,-0.0916,0.1429,1380.9182,0.12464,-430.208867,-430.200574,-430.19963,-430.242675,29.052,-1506.374887567,-1515.39030937,-1524.280229373,-1397.106745397
gdb_96553,CC1COCCOC1C,2.24677,1.5209,1.06707,0.1441,81.98,-0.2373,0.082,0.3193,1232.202,0.20666,-425.426108,-425.416914,-425.415969,-425.459765,35.689,-2112.0221015161,-2126.6938894451,-2139.734153974,-1956.889326536
gdb_53566,CC#CCC1C2CN1C2,4.7579,0.74073,0.71184,1.8249,88.58,-0.2283,0.0572,0.2855,1669.8591,0.171008,-365.904782,-365.89572,-365.894776,-365.941098,32.8,-1909.9754986781,-1922.0650870721,-1933.326991095,-1776.7716532121
gdb_71588,CC12OC3C1OC=NC23,2.92022,1.75093,1.66115,1.2279,67.35,-0.2373,0.0016,0.2389,886.2743,0.125377,-437.836258,-437.829431,-437.828487,-437.867251,27.143,-1594.3096062641,-1604.246211279,-1613.136131282,-1483.9954065911
gdb_6131,CC1(O)CC(O)C1O,2.84704,1.82654,1.59687,3.4951,63.47,-0.2443,0.0595,0.3037,896.1389,0.15143,-422.062015,-422.053163,-422.052219,-422.094503,33.682,-1651.407905192,-1661.8502824611,-1671.926821983,-1531.154590468
gdb_60392,CC(C)CCN1CC1C,3.57322,0.66915,0.60628,1.182,94.33,-0.2194,0.0849,0.3043,1985.7535,0.238636,-369.594637,-369.583419,-369.582474,-369.631851,41.147,-2341.837860131,-2357.9058555851,-2372.725108129,-2169.084632431
gdb_43034,O=C1C2CN3C2C13C#C,2.93631,1.68949,1.23302,2.4486,74.1,-0.2435,-0.0187,0.2248,977.1027,0.100032,-399.45648,-399.449322,-399.448378,-399.488011,27.827,-1493.013965939,-1500.9663874961,-1508.670315489,-1396.664351552
gdb_90663,CC1CC2C1C21CCO1,4.14751,1.04552,1.03807,1.5509,83.05,-0.2202,0.0791,0.2993,1280.0765,0.182566,-387.040441,-387.032009,-387.031065,-387.073625,32.643,-2007.0310606901,-2020.4045324981,-2032.259432526,-1865.2284593971
gdb_42263,O=C(C#N)N1CC1C#N,3.19799,1.17723,1.00435,4.9775,66.41,-0.3105,-0.0884,0.2221,1127.4094,0.076743,-431.665174,-431.656972,-431.656028,-431.698883,27.928,-1326.762986497,-1332.281928152,-1338.799864135,-1244.5348346461
gdb_56113,NC(=O)COC(=N)C#C,4.10746,0.80543,0.68311,2.626,71.36,-0.2525,-0.0307,0.2217,1553.6027,0.109861,-453.936791,-453.926922,-453.925978,-453.973487,33.869,-1508.7907972171,-1515.929339601,-1524.226263599,-1408.432655338
gdb_52436,C(COCCC#N)C=O,11.82712,0.4254,0.41869,1.9793,75.54,-0.2639,-0.0355,0.2284,2425.1923,0.144707,-439.097702,-439.087338,-439.086394,-439.135423,33.931,-1758.0254493461,-1767.519660516,-1777.595572529,-1638.562168453
gdb_116595,CCN=C1NC(=O)CO1,5.3374,0.84044,0.76101,1.3967,75.42,-0.2498,-0.0073,0.2425,1489.233,0.136402,-455.203969,-455.195237,-455.194293,-455.239118,31.063,-1676.104776905,-1685.7339025101,-1695.216818518,-1561.404916831
gdb_126460,CCc1cnc(=O)on1,4.82001,1.05051,0.87175,5.8646,70.75,-0.2731,-0.1059,0.1671,1275.5095,0.111637,-453.946685,-453.938576,-453.937632,-453.980406,29.033,-1514.999371263,-1523.242329487,-1531.539253485,-1412.774390109
gdb_92500,CC1CC2COC2(C)C1,2.76467,1.3201,1.11019,1.774,84.71,-0.2388,0.0775,0.3163,1230.9249,0.206461,-388.301574,-388.292697,-388.291753,-388.334906,34.944,-2170.5517484731,-2185.423084264,-2198.463976302,-2015.47105674
gdb_83911,OC1C2CCCC12C#C,2.62837,1.3972,1.20872,1.8314,82.22,-0.2341,0.0512,0.2853,1117.3741,0.159318,-385.855442,-385.84682,-385.845876,-385.888226,33.639,-1891.285143113,-1902.762282723,-1913.431190741,-1762.602499992
gdb_11583,NC(=O)C#CC1CN1,6.59515,0.84132,0.78813,3.1397,71.47,-0.2504,-0.0275,0.2229,1392.0447,0.106991,-378.692978,-378.684447,-378.683503,-378.727517,28.924,-1396.319849111,-1403.409445793,-1411.114001295,-1303.991312396
gdb_116093,COC1CCCC(=O)C1,2.641,1.16437,0.86676,2.0523,79.64,-0.2367,-0.014,0.2228,1366.9203,0.182819,-424.257877,-424.248768,-424.247824,-424.292149,33.916,-2006.7982548511,-2019.746275557,-2031.601175585,-1865.4223596781
gdb_104163,CC1CCC(O)(CO)C1,3.07659,0.99277,0.95702,2.5064,81.01,-0.2557,0.0631,0.3188,1384.7705,0.205507,-425.445612,-425.435826,-425.434882,-425.480192,37.869,-2124.2610370521,-2138.5613396531,-2151.6022316911,-1969.707452879
gdb_73411,CC12CCC3C4C(C14)C23,2.51658,2.23527,1.54986,0.0988,83.94,-0.2338,0.0897,0.3235,944.6455,0.185201,-349.925275,-349.918254,-349.91731,-349.956099,30.112,-2071.439211959,-2085.6987264751,-2097.553626503,-1928.4117130981
gdb_36617,N#CCCC12CC1OC2,5.31643,0.73993,0.70799,2.556,76.65,-0.2463,0.0317,0.278,1557.1025,0.14743,-401.917986,-401.909448,-401.908504,-401.952129,31.231,-1781.927894665,-1792.5685647781,-1802.644476791,-1660.4754102421
gdb_126819,CCn1c(ncn1)C#C,2.06809,1.78168,1.0206,3.225,80.06,-0.248,-0.0322,0.2157,1146.3958,0.125065,-396.928736,-396.920374,-396.91943,-396.962356,30.332,-1628.14112649,-1637.11450519,-1646.004425193,-1519.371226466
gdb_27220,c1c2c(c(o1)N)CC=C2,3.40147,1.56609,1.08087,1.6989,79.78,-0.1778,-0.0003,0.1775,1060.1403,0.126887,-400.78066,-400.773431,-400.772487,-400.812068,28.678,-1696.097213645,-1705.7821875511,-1714.672107554,-1586.299453879
gdb_35303,C#CC1CC2(NC12)C#C,5.89599,0.95153,0.89653,1.681,84.74,-0.229,0.019,0.248,1277.0021,0.12259,-363.496307,-363.487927,-363.486982,-363.529137,32.305,-1654.338999731,-1663.3023382871,-1672.191630781,-1545.6895814351
gdb_97521,CCC#CC(=O)NC=O,4.95929,0.61419,0.55023,6.8371,80.17,-0.2559,-0.0547,0.2012,1948.2165,0.121993,-437.908711,-437.89866,-437.897716,-437.946756,33.257,-1639.7745158411,-1647.6880318401,-1656.5779518431,-1533.8855096361
gdb_35533,C#CC1CC2COC2=N1,4.72809,1.09597,0.98431,3.8578,76.25,-0.2533,0.0055,0.2588,1182.3238,0.124716,-400.684768,-400.677282,-400.676338,-400.716794,29.044,-1635.9241206171,-1645.4478247101,-1654.337744713,-1526.5141614131
gdb_72419,CC12CCC(O1)C(=O)C2,2.79842,1.61118,1.33504,2.7643,74.09,-0.2314,-0.017,0.2144,1023.3458,0.16021,-423.069268,-423.061565,-423.060621,-423.101172,30.86,-1888.7870297841,-1900.840222656,-1911.5091306741,-1759.2961550711
gdb_114046,CN1C2C(CO)CC12C,2.83854,1.12649,0.9546,1.1452,83.5,-0.2274,0.0745,0.3019,1335.7388,0.192686,-404.296298,-404.286422,-404.285478,-404.330764,36.987,-2018.636839645,-2031.9921136921,-2044.440009725,-1870.645117085
gdb_14163,CC1(C)C2CC1CC2,3.09083,2.13467,1.77295,0.06,80.93,-0.2745,0.0838,0.3583,886.7775,0.202394,-313.066136,-313.058551,-313.057606,-313.097208,31.41,-2063.336188242,-2078.1297129171,-2090.57760895,-1916.2204682461
gdb_80776,OC1C2OC(CC=O)C12,3.29464,1.0874,0.98832,4.0244,68.5,-0.2461,-0.0253,0.2207,1219.2993,0.134039,-458.913972,-458.905572,-458.904628,-458.947924,30.917,-1655.0041592711,-1664.842245373,-1674.325161381,-1539.91336109
gdb_96787,CC1=CC(=NC)OC1=O,3.67514,1.15426,0.88797,2.432,80.54,-0.268,-0.0784,0.1896,1282.5172,0.123294,-437.953575,-437.944825,-437.943881,-437.987456,30.904,-1667.927079617,-1676.656984825,-1685.546904828,-1559.425125936
gdb_30558,CN=COc1ccco1,6.21893,0.79828,0.7302,2.4496,77.47,-0.2167,0.0072,0.2239,1531.9457,0.123544,-437.900142,-437.891739,-437.890794,-437.934367,29.943,-1634.3973912201,-1643.345042051,-1652.234334545,-1526.111300635
gdb_43230,O=C1C=C(C#C)C2CC12,3.54337,1.25219,0.98342,3.6889,83.93,-0.2425,-0.0741,0.1684,1149.2058,0.1126,-383.480502,-383.473035,-383.472091,-383.512444,29.038,-1656.6921584811,-1665.33986001,-1673.636784008,-1554.223076326
gdb_105891,OCC12C(O)C1CC2O,2.18176,1.41336,1.3206,2.2106,71.11,-0.2401,0.054,0.2941,1100.8128,0.158656,-460.118714,-460.109679,-460.108735,-460.152407,34.405,-1783.1389870351,-1794.35571041,-1805.024618428,-1654.514702251
gdb_39320,C1CC2C3OC3CCC12,2.82899,1.67995,1.26991,1.7157,80.85,-0.2576,0.0817,0.3393,1052.9777,0.185884,-387.082138,-387.074851,-387.073906,-387.113663,30.082,-2033.196303463,-2047.2882730761,-2059.142545595,-1890.352664739
gdb_100816,COC(C)C(O)CC#C,3.17767,0.85595,0.76918,2.892,81.76,-0.247,0.0565,0.3034,1565.0885,0.17843,-424.183731,-424.172646,-424.171702,-424.22035,39.654,-1960.2709725371,-1971.9790354591,-1983.833935487,-1820.367840987
gdb_80751,CC1C2OC(OC12)C=O,4.33353,1.07235,1.06198,3.5224,69.01,-0.2376,-0.037,0.2006,1177.3282,0.13415,-458.940314,-458.931828,-458.930884,-458.974239,30.412,-1671.5340013491,-1681.3181216771,-1690.801037685,-1556.4262604251
gdb_84163,CC1C=C(C)COC1=N,2.72072,1.33332,1.00143,3.3786,83.87,-0.2464,0.0142,0.2606,1247.5484,0.170762,-403.177144,-403.167753,-403.166809,-403.212474,34.169,-1944.2092521731,-1956.0917625971,-1967.35366662,-1810.1306591611
gdb_67378,OC12C3CC1N=COC23,2.64649,1.7973,1.73321,1.2748,66.79,-0.2326,0.0138,0.2464,876.479,0.126149,-437.853535,-437.84664,-437.845696,-437.884509,27.603,-1605.1510792571,-1615.04501366,-1623.934933663,-1494.8249569131
gdb_1246,CN(C)CCC#N,7.08814,1.17517,1.06631,4.1615,66.01,-0.2293,0.0361,0.2654,1089.5602,0.147662,-305.900638,-305.892269,-305.891325,-305.933679,28.992,-1566.467031934,-1576.323943306,-1585.808114332,-1455.83970527
gdb_124604,CC(C)n1c(ccn1)O,2.5418,1.39756,1.12272,2.5419,77.88,-0.213,0.0424,0.2554,1170.4899,0.15943,-419.235652,-419.226451,-419.225507,-419.269948,34.019,-1832.319377401,-1843.431934282,-1854.1008423,-1703.9693140501
gdb_63854,CC1(C)CC2OC12C#C,2.28335,1.58393,1.2719,1.864,82.55,-0.2425,0.02,0.2626,1094.1301,0.156162,-385.827799,-385.818728,-385.817784,-385.860853,35.298,-1873.9389118261,-1885.1342998951,-1895.803207913,-1745.4256961351
gdb_56271,C1CC1CCNC(=O)N,5.65859,0.56732,0.55125,3.4963,80.89,-0.2409,0.0607,0.3016,2032.5874,0.182929,-420.43708,-420.426952,-420.426008,-420.473976,36.648,-1958.374640339,-1970.682601865,-1982.537501893,-1818.285138616
gdb_25599,c1c(nco1)CCC=O,6.35721,0.68834,0.65355,2.8839,71.71,-0.2449,-0.0224,0.2224,1623.6151,0.124184,-437.925862,-437.917543,-437.916599,-437.960613,28.845,-1650.5369227001,-1659.5372842871,-1668.42720429,-1542.5809018491
gdb_97443,CN=COCC1(C)CN1,3.10746,0.93192,0.89071,1.9484,82.18,-0.2321,0.0193,0.2515,1460.5613,0.18116,-420.381171,-420.371052,-420.370108,-420.417288,36.368,-1923.291239658,-1935.604848765,-1947.459748793,-1782.712908424
gdb_62045,CC(OCC1CC1)C#N,3.5805,0.74966,0.65148,4.5725,81.22,-0.2742,0.0207,0.2949,1729.5967,0.169118,-403.137317,-403.127312,-403.126368,-403.173995,35.323,-1919.2174512301,-1930.7146711281,-1941.976575151,-1785.98474035
gdb_14343,CC1CC2OCC2=C1,4.91409,1.55579,1.32628,1.5859,74.38,-0.2361,0.0063,0.2424,962.8881,0.154752,-347.772992,-347.765871,-347.764927,-347.804147,27.784,-1743.395077011,-1754.9249273771,-1765.001466899,-1622.817340134
gdb_63756,CC1(O)CC2=CCCC12,3.06538,1.31789,1.18201,1.499,85.11,-0.2222,0.0238,0.246,1150.3221,0.182603,-387.08053,-387.072025,-387.071081,-387.11303,34.212,-2032.1872689911,-2045.514932642,-2057.36983267,-1889.955451542
gdb_83330,OC1C2OCC1(O)C2=O,2.3324,1.75497,1.48536,0.4933,60.47,-0.2327,-0.0445,0.1881,928.8995,0.111735,-494.866987,-494.859162,-494.858218,-494.89904,29.868,-1489.1874160571,-1497.6085868371,-1505.905510835,-1386.0199163851
gdb_126400,CCc1ccn(n1)C=O,3.96154,0.97963,0.83225,4.266,79.98,-0.2652,-0.0445,0.2206,1382.5586,0.13648,-418.053502,-418.045064,-418.04412,-418.087547,30.362,-1718.361232965,-1728.1754737251,-1737.6583897331,-1603.224626627
gdb_80014,OC1C2C=CC1C1NC21,2.88136,1.80862,1.6177,3.1844,73.76,-0.2344,0.0008,0.2352,901.6393,0.151257,-401.91092,-401.904482,-401.903538,-401.94117,28.199,-1777.493916071,-1789.4523550841,-1799.528267097,-1653.598539111
gdb_11568,CCC(C)OC1CC1,3.47913,1.22321,0.9694,0.9785,79.28,-0.2349,0.0882,0.323,1285.0669,0.198185,-350.191436,-350.181821,-350.180877,-350.226144,35.275,-2005.287213179,-2018.8062670751,-2031.254790617,-1860.197092235
gdb_27118,NC1=C(NC=N1)OC=N,3.34459,1.18184,0.91379,1.6756,70.65,-0.1948,0.0108,0.2056,1217.8996,0.114001,-450.146798,-450.138338,-450.137394,-450.180791,30.329,-1479.696969941,-1487.719044997,-1496.015968995,-1377.282481069
gdb_122544,OCCCC1CC1CO,4.56241,0.53026,0.50436,2.5914,83.54,-0.2579,0.0781,0.3361,2191.017,0.204028,-425.399479,-425.388438,-425.387494,-425.437042,38.943,-2095.3121643551,-2108.8249431611,-2121.865835199,-1942.6304395291
gdb_103025,CNC1(C#C)C2CC1O2,2.32414,1.74777,1.17671,2.0668,78.43,-0.2304,0.0377,0.2681,1079.6621,0.145941,-401.821573,-401.812984,-401.81204,-401.854605,33.027,-1721.427869448,-1732.036536602,-1742.112448615,-1599.278222526
gdb_88826,CC1CN1C1CCC1O,2.82012,1.2338,0.95784,2.4262,82.74,-0.228,0.0808,0.3088,1299.1432,0.193985,-404.305987,-404.296733,-404.295789,-404.340244,35.391,-2024.7167743461,-2038.4623589911,-2050.910255024,-1876.593902405
gdb_52012,O=CCCC(C#C)C#N,2.74547,0.80884,0.65105,2.9928,76.43,-0.2637,-0.0374,0.2263,1623.9297,0.121022,-400.730987,-400.721166,-400.720222,-400.767139,33.589,-1664.9269590881,-1672.9854296661,-1681.875349669,-1558.106102018
gdb_13266,CN=COC1COC1,8.76821,0.82459,0.79401,2.7444,69.93,-0.2538,0.0202,0.274,1435.4256,0.140623,-400.962947,-400.954383,-400.953438,-400.997817,29.065,-1577.313524999,-1587.048072116,-1596.530988124,-1465.188334352
gdb_112385,COC1CC(=O)OC1=N,2.84294,1.33871,1.03111,2.6994,67.42,-0.2707,-0.0199,0.2507,1150.4056,0.123858,-475.064521,-475.056158,-475.055213,-475.09822,30.065,-1600.8708403681,-1609.8429640501,-1618.732256544,-1491.998656377
gdb_131124,OC(C=O)C1=CN=NN1,3.95745,1.07646,0.96794,3.5867,64.17,-0.2619,-0.0625,0.1993,1170.9976,0.101453,-470.002622,-469.994905,-469.993961,-470.035958,27.539,-1401.4961708521,-1409.095932351,-1416.799860344,-1305.4069727
gdb_107971,CCC12NC3C1NC23C,2.68453,1.36565,1.31095,1.5317,83.0,-0.2182,0.0762,0.2944,1138.2084,0.182473,-383.171136,-383.16239,-383.161446,-383.204322,33.857,-1928.168239606,-1941.3440460791,-1953.198946107,-1786.006703165
gdb_46915,O=C1CCN2CC2CO1,3.36447,1.37169,1.06221,4.2965,72.45,-0.248,0.01,0.258,1114.2943,0.149482,-439.085678,-439.07808,-439.077136,-439.118102,29.445,-1750.48028113,-1761.710182194,-1771.786094207,-1627.6930850641
gdb_91969,OC1CN2CC2C11CN1,2.45247,1.72771,1.38817,2.6687,74.91,-0.2236,0.0597,0.2833,1006.2742,0.161086,-419.150847,-419.143096,-419.142152,-419.182736,31.107,-1779.103476656,-1791.125921587,-1801.794829605,-1649.242999142
gdb_86814,CC1CC(CC([O-])=O)[NH2+]1,3.75683,0.89959,0.79779,5.959,76.17,-0.2495,0.0241,0.2736,1462.2327,0.17167,-440.312284,-440.303306,-440.302362,-440.346879,33.335,-1892.3349656701,-1904.4760098021,-1915.7379138251,-1757.5391298711
gdb_68353,CC12CC(O1)C=CC=C2,2.90589,1.77354,1.32585,1.5324,82.03,-0.2197,-0.0432,0.1764,1007.4912,0.160753,-385.885486,-385.878038,-385.877094,-385.916728,30.735,-1910.1380235091,-1922.3518586851,-1933.020766703,-1780.48776151
gdb_121578,CCOCC(=O)C#CC,5.22052,0.5608,0.51289,4.2815,85.19,-0.2539,-0.0449,0.209,2167.7105,0.154697,-423.008323,-422.997109,-422.996165,-423.047788,36.708,-1850.5434937791,-1860.393502552,-1871.06241057,-1725.797214615
gdb_82380,CN1C2CC2OC2CC12,2.23971,2.107,1.24209,1.6338,79.51,-0.1981,0.0922,0.2902,1045.0181,0.17163,-403.096571,-403.088741,-403.087797,-403.128538,31.445,-1893.648969516,-1906.5110214891,-1917.772925512,-1757.460063737
gdb_7261,CC(O)C(=N)OC=O,4.35212,1.17304,0.98716,1.049,60.44,-0.2741,-0.0398,0.2343,1137.887,0.116123,-436.960613,-436.951855,-436.950911,-436.994557,30.271,-1439.5156861441,-1447.350763518,-1455.648315025,-1339.924360263
gdb_13287,COCCC1COC1,7.04245,0.77782,0.73845,2.1389,72.11,-0.244,0.0763,0.3204,1548.4527,0.176155,-386.10375,-386.094591,-386.093647,-386.138986,31.271,-1813.930226156,-1825.957691159,-1837.220222691,-1682.286368064
gdb_60530,CC(C)(O)C(O)C1CO1,2.83501,1.15081,1.0496,2.127,74.36,-0.2521,0.0697,0.3218,1261.5777,0.179695,-461.340634,-461.330572,-461.329627,-461.375414,37.998,-1922.0531644011,-1934.402541521,-1946.25681404,-1780.7400201281
gdb_101944,CCC(C1CO1)C1CO1,2.32014,1.23221,0.94052,2.2643,78.17,-0.2624,0.0766,0.339,1321.8959,0.181181,-424.176686,-424.167113,-424.166168,-424.21203,34.707,-1955.8501716321,-1968.507028162,-1980.3613006811,-1815.1469661071
gdb_25289,c1coc(n1)C#CC=O,8.25181,0.68555,0.63296,4.8255,84.54,-0.2568,-0.0935,0.1633,1614.2577,0.077465,-435.487524,-435.479894,-435.47895,-435.521079,25.876,-1376.1611224861,-1382.0396267981,-1388.557562781,-1294.1965244151
gdb_31454,CCc1nc(co1)C#C,5.39988,0.89429,0.81187,1.7348,81.43,-0.2291,-0.0146,0.2146,1410.1274,0.123596,-400.760199,-400.751648,-400.750704,-400.794089,31.16,-1683.257751996,-1692.113159004,-1701.003079007,-1575.017469568
gdb_21174,CNc1cc(no1)N,7.13025,1.27509,1.09415,3.7942,66.13,-0.1985,0.0352,0.2337,1052.0977,0.119952,-395.972837,-395.964966,-395.964022,-396.004973,28.795,-1422.987099084,-1431.378776941,-1439.676328448,-1322.157070437
gdb_87721,CC1OC11CN(C)C1C,2.79246,1.15957,0.9806,1.0747,84.05,-0.217,0.0821,0.2991,1338.0173,0.191616,-404.314362,-404.304427,-404.303483,-404.348872,36.89,-2029.9721622211,-2043.290413237,-2055.73830927,-1882.008050057
gdb_16589,CN1C2C1C(=O)C2O,3.35397,1.89599,1.54658,1.7107,61.99,-0.2342,-0.0294,0.2048,849.2583,0.117394,-399.750745,-399.74303,-399.742086,-399.782868,28.029,-1444.497480095,-1452.987676865,-1461.285228372,-1344.019483997
gdb_10179,CCCC(CC)C#N,3.27571,1.06378,0.85126,3.826,79.36,-0.3106,0.0355,0.3461,1420.4409,0.187563,-329.161984,-329.151995,-329.151051,-329.19718,35.122,-1974.8774995301,-1987.2733123161,-1999.128839853,-1836.7270006171
gdb_61825,CC(NC=O)C1CC1C,2.01361,1.33502,0.92647,3.5325,83.57,-0.2481,0.0337,0.2818,1348.9492,0.192918,-404.370729,-404.360315,-404.359371,-404.406984,37.614,-2065.342962024,-2078.360636229,-2090.808532262,-1918.473853065
gdb_54532,NC(=O)C12CCCC1O2,3.30752,1.32559,1.10469,2.2864,71.6,-0.2452,0.0177,0.2629,1124.0334,0.148883,-439.126117,-439.117972,-439.117027,-439.15883,31.467,-1775.8561175811,-1786.7427712221,-1796.818055726,-1653.2502716161
gdb_111382,OCC1C2CC2C1C#N,2.2097,1.64493,1.13964,4.0621,74.82,-0.2625,0.0186,0.2811,1098.6596,0.148439,-401.927298,-401.918916,-401.917972,-401.960396,31.64,-1787.7712584731,-1798.5098199901,-1808.585732003,-1665.663027145
gdb_40179,C1CC11CCC2CC2O1,3.18578,1.45491,1.22321,1.3164,81.94,-0.2294,0.0812,0.3106,1100.4289,0.184217,-387.06856,-387.060825,-387.059881,-387.100465,31.897,-2024.6759862611,-2038.4868318421,-2050.34173187,-1882.0708009571
gdb_84450,CC1C=CC2(C)CCC12,2.62957,1.48671,1.22317,0.1681,90.58,-0.2331,0.0253,0.2585,1164.2956,0.206615,-351.167522,-351.158746,-351.157802,-351.200297,35.141,-2223.1087647681,-2238.0441064771,-2251.084998515,-2067.934574194
gdb_23615,[O-]N=C(C1C[NH2+]1)C1CO1,2.11449,1.15427,0.82685,2.5514,78.64,-0.2179,-0.0976,0.1203,1390.2225,0.133843,-455.040158,-455.03074,-455.029796,-455.075437,33.01,-1573.3119001061,-1582.5105545371,-1591.993470545,-1458.693616202
gdb_125185,Cc1c2c(n[nH]1)ocn2,3.51516,1.66187,1.13641,2.4397,69.8,-0.2281,-0.0163,0.2119,996.6998,0.103984,-432.891127,-432.884096,-432.883152,-432.923553,25.916,-1468.20790766,-1476.238767842,-1483.942695835,-1371.80369999
gdb_67589,CC12C3OC4C(C13)C24O,2.33033,2.20209,1.53852,0.791,69.85,-0.22,0.0684,0.2884,909.3856,0.135629,-421.763452,-421.756118,-421.755174,-421.79476,29.625,-1697.227357354,-1707.7349955591,-1717.217911567,-1580.733449049
gdb_94541,CC1CCC1C(C)(C)O,2.37007,1.2855,1.07875,1.443,88.37,-0.2548,0.0636,0.3185,1300.8593,0.227325,-389.490592,-389.480158,-389.479213,-389.524981,40.773,-2288.8196247211,-2304.4910344871,-2318.717291026,-2121.0312482291
gdb_28013,c1c(ncn1C2CC2)N,4.98389,1.00175,0.87607,3.1831,79.33,-0.1816,0.0346,0.2162,1323.8106,0.150019,-398.146268,-398.13808,-398.137136,-398.179382,31.249,-1764.301794364,-1775.161465118,-1785.237377131,-1641.843413014
gdb_54591,CC(=O)C12COC1CO2,2.77314,1.55739,1.17672,2.2821,68.46,-0.2473,-0.0352,0.2121,1059.1577,0.134101,-458.932781,-458.924405,-458.923461,-458.966404,30.489,-1666.8069760521,-1676.66012237,-1686.143038378,-1551.5097274101
gdb_111810,OCC1C2CCC1CC2,2.68194,1.30912,1.25406,1.2917,83.78,-0.261,0.0741,0.3351,1165.1113,0.209673,-388.309623,-388.301428,-388.300484,-388.342263,33.011,-2175.602568414,-2190.901865343,-2203.942757381,-2020.0876404531
gdb_108136,CCC12CC3COC1C23,3.43606,1.27161,1.19573,1.5733,81.62,-0.2212,0.0879,0.3091,1156.1482,0.183955,-387.067366,-387.059387,-387.058443,-387.099897,31.638,-2023.9267405151,-2037.5844739001,-2049.439373928,-1881.7143758451
gdb_15055,COC(C#C)C1CO1,2.89067,1.61114,1.1,1.5287,67.13,-0.2667,0.0271,0.2938,1065.2999,0.127332,-383.659403,-383.65065,-383.649706,-383.693227,30.63,-1535.7837243611,-1544.511747042,-1553.402294554,-1429.9957471051
gdb_132208,NC1=NC(=N)N=C(F)O1,2.05675,1.99513,1.01307,5.207,61.47,-0.2475,-0.0203,0.2272,1041.9522,0.078482,-510.132938,-510.125671,-510.124727,-510.164956,26.927,-1238.10663245,-1244.211040002,-1250.728975985,-1154.34045604
gdb_62763,CC1(C)C2OC(=O)OC12,3.75829,1.25578,1.21596,5.0577,68.04,-0.2765,0.0384,0.3149,1080.5134,0.135228,-458.999421,-458.99127,-458.990326,-459.032043,30.583,-1708.6241758121,-1718.618511655,-1728.101427663,-1592.698790661
gdb_116334,COC1OCCC2NC12,2.46685,1.60913,1.24152,1.4367,74.75,-0.2412,0.0694,0.3106,1091.4264,0.172385,-440.246639,-440.238203,-440.237259,-440.279812,31.886,-1851.1421373651,-1863.623291375,-1874.885195398,-1715.453983768
gdb_114272,OCC1CC23CC(C2)N13,4.08267,1.12462,1.0635,0.6451,81.11,-0.208,0.0639,0.2719,1197.1028,0.171061,-402.998347,-402.990374,-402.98943,-403.030819,31.944,-1832.0125255001,-1844.784843686,-1856.046747709,-1696.140511766
gdb_20102,C1NC1C12CCC1O2,4.63993,1.5456,1.39706,1.549,68.52,-0.2397,0.0715,0.3112,931.7575,0.14281,-363.793856,-363.786754,-363.78581,-363.82546,27.132,-1607.883253443,-1618.535846227,-1628.019389744,-1493.964642074
gdb_35225,N#CC1NC11CCC=C1,3.4981,1.16915,1.00973,4.9475,80.77,-0.2458,-0.0087,0.2371,1185.7135,0.13742,-380.872234,-380.864278,-380.863334,-380.905861,29.754,-1741.289784316,-1751.407111923,-1760.890027931,-1626.146902888
gdb_63941,CC1(O)CC2OCC12C,2.2705,1.63708,1.40372,1.6024,77.81,-0.2399,0.066,0.3059,1062.8636,0.180628,-424.19697,-424.187777,-424.186833,-424.230457,35.792,-1968.5785641881,-1981.473874138,-1993.328774166,-1826.7100744501
gdb_98424,COC(=O)C1(C)CC1O,2.6147,1.29394,1.00171,2.687,73.66,-0.2387,0.0037,0.2424,1239.3183,0.157141,-460.18693,-460.177282,-460.176337,-460.221378,35.335,-1825.9451409791,-1836.777201337,-1847.445481846,-1697.79462549
gdb_87375,CC1NC11C(O)CC1=O,2.18224,1.63136,1.08619,2.3543,74.91,-0.2413,-0.0304,0.2109,1136.5581,0.145895,-439.065803,-439.056745,-439.055801,-439.099574,33.566,-1738.0085397551,-1748.322277679,-1758.398189692,-1616.066598312
gdb_54512,NC(=O)C12CN1CC=C2,3.23154,1.42774,1.185,3.0121,73.46,-0.2277,0.0023,0.23,1059.0901,0.137449,-418.023621,-418.015863,-418.014919,-418.055861,30.389,-1699.610636536,-1709.851583416,-1719.334499424,-1583.341376453
gdb_48080,C1C=C(CO1)C(=O)C=O,3.05277,1.25136,0.89747,1.3601,71.52,-0.2485,-0.1098,0.1386,1211.131,0.111065,-457.777638,-457.769283,-457.768339,-457.811763,28.829,-1569.7959671791,-1577.885185698,-1586.1821096961,-1468.184689827
gdb_23254,ON=C1C2OC2CC1=O,2.96179,1.52003,1.08863,2.6412,67.18,-0.2448,-0.0744,0.1704,1044.6637,0.1003,-473.777538,-473.770117,-473.769173,-473.809722,27.973,-1421.129044935,-1428.915176607,-1436.6191046,-1324.677146581
gdb_86617,CC1CC(C2CO2)C1O,2.40661,1.36384,1.27207,2.3165,77.42,-0.2498,0.0704,0.3202,1142.3665,0.182186,-424.191931,-424.182829,-424.181885,-424.226044,34.541,-1965.4165463371,-1978.3689596061,-1990.2238596341,-1823.9408772331
gdb_2455,O=C1CC2OC2C1,5.63966,2.52408,2.04049,2.9125,52.91,-0.249,-0.0218,0.2272,626.3895,0.10212,-344.466563,-344.460884,-344.45994,-344.49621,21.457,-1318.9655596631,-1326.9562592691,-1334.068446275,-1233.0545574911
gdb_111355,OCC1N2CC2C11CN1,2.57578,1.41379,1.08192,1.7755,75.1,-0.2399,0.0563,0.2962,1151.8966,0.159921,-419.116468,-419.108169,-419.107224,-419.149452,31.991,-1757.530344745,-1769.208914744,-1779.877195253,-1628.356989586
gdb_132745,Cc1cccc(c1F)O,2.27899,1.81197,1.01573,0.9813,75.51,-0.2209,0.0008,0.2217,1109.9218,0.124129,-445.928374,-445.920323,-445.919378,-445.961031,30.634,-1704.1575667501,-1713.3267282581,-1722.216020752,-1595.282872723
gdb_71713,CC12CC3C4C1N4C23C,2.28281,2.05177,1.74897,1.774,81.03,-0.2227,0.0816,0.3043,940.2279,0.171227,-365.945478,-365.937775,-365.936831,-365.976976,31.386,-1935.512604942,-1948.4549780671,-1959.71688209,-1799.2854211141
gdb_98593,CNC(=O)C1C(O)C1O,3.05019,1.06471,1.02474,5.076,71.64,-0.2273,0.0083,0.2356,1262.1729,0.146731,-476.233254,-476.223854,-476.22291,-476.267976,34.35,-1706.409696551,-1716.5081988881,-1726.584110901,-1584.808492495
gdb_24144,c1c[nH]cc1CC2CC2,4.58798,0.86502,0.8208,1.8281,85.37,-0.1992,0.0507,0.2499,1464.2473,0.173014,-366.035686,-366.027271,-366.026327,-366.069867,32.232,-1992.1189368141,-2004.6145235311,-2015.876427554,-1857.5753596331
gdb_82102,OC1C2CC2C1N1CC1,2.85734,1.41824,1.12671,2.4822,79.12,-0.2379,0.0775,0.3153,1138.9455,0.171609,-403.080059,-403.071817,-403.070873,-403.113303,32.056,-1883.2875409081,-1895.891059173,-1907.152963196,-1747.8999641221
gdb_48720,O=CC12CC3OC3C1N2,3.78962,1.35786,1.16416,2.4012,68.32,-0.2484,-0.0303,0.2181,1030.8831,0.125179,-437.859033,-437.851976,-437.851032,-437.890566,27.562,-1608.6011237391,-1618.3934016841,-1627.283321687,-1498.625778926
gdb_12060,OC1(CN2CC12)C=O,4.59329,1.61299,1.49094,0.8581,61.78,-0.2563,-0.0449,0.2115,858.5176,0.118227,-399.755077,-399.748021,-399.747077,-399.786312,26.787,-1447.2158490831,-1456.119574284,-1464.417125791,-1346.180624993
gdb_108571,CC1C2CCOC12CO,2.32117,1.44831,1.18919,2.5092,78.05,-0.2384,0.0738,0.3122,1162.9823,0.182827,-424.214079,-424.204982,-424.204038,-424.247936,34.296,-1979.3146156691,-1992.270166483,-2004.1250665111,-1837.678304261
gdb_116053,CCC1CCN=COC1,3.06026,1.09142,0.85798,2.433,83.68,-0.2387,0.0214,0.2601,1400.9871,0.195537,-404.360675,-404.35142,-404.350476,-404.395304,34.378,-2059.0339865381,-2072.7789436741,-2085.226839707,-1911.1445479451
gdb_79066,CC1C2C3C=CC1(C)N23,2.12246,2.01113,1.67798,1.6293,81.97,-0.2108,0.0045,0.2153,972.1892,0.171592,-365.982698,-365.974829,-365.973885,-366.014368,31.987,-1958.8684899221,-1971.7066965531,-1982.968600576,-1822.7492376421
gdb_129505,c1(nnn(n1)C(=O)N)N,4.61839,1.16372,0.93019,1.8841,63.28,-0.2444,-0.053,0.1914,1155.6725,0.090593,-482.265758,-482.257712,-482.256767,-482.298806,28.979,-1257.137097893,-1263.640601169,-1270.750905648,-1166.88436095
gdb_79495,OC1C2C3NC2C13C#N,2.27857,1.93403,1.2373,6.3385,70.58,-0.2462,0.0171,0.2633,983.8742,0.113359,-416.714544,-416.70722,-416.706275,-416.74633,28.045,-1506.004657257,-1514.740837555,-1523.037134044,-1402.82146986
gdb_120366,COCC1N=CNC1=O,3.10287,1.25222,0.93575,3.2721,70.11,-0.2482,-0.0237,0.2245,1216.4289,0.136372,-455.174659,-455.165986,-455.165042,-455.208921,30.858,-1657.7124881151,-1667.378636751,-1676.861552759,-1542.456027558
gdb_22225,CC(OC=O)C(C)=NO,2.28739,0.9948,0.83734,3.7597,73.3,-0.2618,-0.009,0.2528,1428.0138,0.143472,-476.210033,-476.199506,-476.198561,-476.246897,36.098,-1691.8383100621,-1701.229609756,-1711.30489426,-1571.5812302841
gdb_96094,CC1CCCC2(CO2)C1,2.58821,1.29863,0.98506,2.0119,85.13,-0.2548,0.0763,0.3311,1292.9377,0.207178,-388.303719,-388.295057,-388.294112,-388.336613,34.668,-2171.8977552781,-2186.9040055041,-2199.944270033,-2016.5422146031
gdb_36615,N#CCCC12CC1CC2,5.00249,0.75006,0.71694,4.1425,84.29,-0.2619,0.0392,0.3011,1592.5837,0.171592,-366.006054,-365.997268,-365.996324,-366.040322,32.762,-1973.524590126,-1985.7873710041,-1997.049275027,-1839.035606228
gdb_74746,CC1=CC2CC1C1CC21,3.23694,1.52978,1.39259,0.3775,86.15,-0.2197,0.0266,0.2463,1041.8518,0.185767,-349.949198,-349.942014,-349.94107,-349.980308,30.588,-2086.4511097661,-2100.608340315,-2112.463240343,-1943.603078479
gdb_58118,CC(C)C(C)(O)CC#N,2.92076,1.01101,0.91331,4.8902,82.43,-0.2814,0.0284,0.3098,1388.3715,0.191054,-404.375075,-404.364149,-404.363205,-404.410543,40.492,-2068.070116138,-2080.7665057351,-2093.214401768,-1920.7071575961
gdb_96478,CC1CCOCC=C1C,2.33713,1.42955,0.97953,1.5492,87.7,-0.2292,0.0158,0.245,1290.9474,0.206519,-388.297138,-388.287949,-388.287004,-388.330707,35.949,-2167.7681185491,-2182.4436715321,-2195.483936061,-2012.8361464491
gdb_45573,O=C1OC2CCOC2O1,3.42941,1.51873,1.29821,4.9767,60.01,-0.2892,0.0392,0.3284,962.2702,0.11527,-494.967285,-494.960623,-494.959679,-494.998971,25.147,-1552.1253137391,-1561.2762774861,-1569.5732014841,-1448.7275182641
gdb_117221,CCCC(=O)C1OC1C,3.93119,0.73369,0.70956,3.2543,80.79,-0.2472,-0.0257,0.2215,1723.1841,0.179278,-424.233316,-424.222915,-424.221971,-424.269895,36.743,-1991.3860063021,-2003.52328538,-2015.3781854081,-1851.457774392
gdb_116658,COC=NC(C)CC#N,2.00692,1.04785,0.7258,3.1219,80.72,-0.2609,0.0096,0.2704,1573.783,0.156699,-419.222498,-419.211916,-419.210972,-419.25965,35.914,-1824.065124015,-1834.311090967,-1844.979998985,-1697.507226368
gdb_54352,C1C(CO1)(C#N)C(=O)N,2.04076,1.8047,1.11202,2.0954,66.04,-0.2705,-0.0124,0.2581,1062.7815,0.112487,-453.96324,-453.954553,-453.953609,-453.997532,30.799,-1525.387782758,-1533.26804078,-1541.564964778,-1423.521109243
gdb_71965,CC12CC3CC1(C#C)C23,2.75145,1.65561,1.20298,0.9104,87.58,-0.2277,0.0425,0.2702,1071.2989,0.158605,-348.681644,-348.6735,-348.672555,-348.713767,32.734,-1918.901186694,-1930.6789031151,-1941.347183624,-1790.0597837961
gdb_106297,CC12CC(CO)(C1)OC2,3.68786,1.16317,1.09138,2.5596,78.4,-0.2453,0.0778,0.3232,1206.9004,0.182809,-424.211081,-424.202508,-424.201564,-424.243825,34.059,-1977.433343687,-1990.7177092171,-2002.5726092451,-1835.0986147621
gdb_129366,N=COCC1=NON=C1,6.37401,0.7675,0.69725,4.0231,66.03,-0.2831,-0.0534,0.2297,1501.3814,0.100384,-469.949663,-469.941443,-469.940499,-469.985662,27.29,-1368.263921721,-1375.548046193,-1383.251974186,-1273.845780036
gdb_73234,NC12CNC1COC2=O,2.22763,1.93541,1.46091,4.7357,67.55,-0.2441,0.0077,0.2519,955.9936,0.138439,-455.154249,-455.1466,-455.145656,-455.18625,29.615,-1644.905029425,-1655.213747277,-1664.696663285,-1528.229771019
gdb_126402,CCc1cnn(n1)C=O,5.38878,0.89315,0.81658,4.0581,76.07,-0.2791,-0.0632,0.2159,1395.8647,0.124945,-434.094748,-434.086446,-434.085502,-434.128843,29.179,-1595.639297835,-1604.6496995661,-1613.539619569,-1486.911440914
gdb_38226,C1C2CC11CCC3C2C13,2.99275,2.0161,1.67367,0.3049,86.67,-0.2418,0.0731,0.3149,907.5277,0.186298,-349.844189,-349.837957,-349.837013,-349.874084,28.768,-2020.557017185,-2035.3116363021,-2047.16653633,-1876.946562463
gdb_69247,CC12OC1C(=O)CC=C2,2.75018,1.57819,1.19251,2.795,74.11,-0.2417,-0.0319,0.2098,1059.6806,0.135275,-421.844054,-421.83615,-421.835206,-421.87633,30.536,-1747.8058377721,-1757.955795847,-1767.4387118551,-1631.919358179
gdb_10672,NC(=O)C1(CN1)C#N,2.86845,2.17304,1.36331,2.6196,59.73,-0.2805,-0.0133,0.2672,854.8996,0.09615,-394.801263,-394.793652,-394.792708,-394.83324,27.508,-1315.665489832,-1322.443214541,-1329.554774038,-1228.106649026
gdb_65126,CC1(CN1)C1C2CN1C2,3.3102,1.31447,1.19524,1.4454,82.78,-0.2229,0.078,0.3009,1138.8613,0.184043,-383.1596,-383.151501,-383.150556,-383.192319,32.154,-1920.929295782,-1934.5111005781,-1946.365373097,-1778.474712638
gdb_75412,CC1=CCNC(=N)C1=O,2.33806,1.76029,1.01671,6.1711,79.9,-0.2313,-0.0626,0.1686,1138.9336,0.136482,-418.044074,-418.035371,-418.034426,-418.078843,31.572,-1712.4450781131,-1722.093028988,-1731.575317487,-1597.762788291
gdb_7463,CC#CC1(COC1)C,4.10803,1.1228,1.02406,2.0287,76.86,-0.2469,0.0489,0.2958,1223.1487,0.151823,-347.762146,-347.752932,-347.751987,-347.798246,31.784,-1736.589114397,-1746.8055884261,-1756.881500439,-1619.1144095251
gdb_36169,C#CCC12OC3C1NC23,3.75594,1.23314,1.14099,1.6059,73.89,-0.2398,0.0465,0.2863,1094.6566,0.122761,-400.592836,-400.585234,-400.58429,-400.625291,29.477,-1578.235963229,-1587.6868762781,-1596.576796281,-1469.095205386
gdb_10847,OC1COC(=N)OC1,4.96667,1.54067,1.22573,4.2241,59.27,-0.2491,0.0372,0.2863,934.4661,0.119655,-436.938365,-436.930899,-436.929955,-436.970538,27.031,-1425.554865912,-1434.200684914,-1442.4982364211,-1324.852221592
gdb_21904,OC1=NOC(=N)C=C1,5.61924,1.64832,1.27447,2.6342,61.8,-0.2343,-0.0733,0.161,864.723,0.084574,-414.645534,-414.63915,-414.638206,-414.676137,24.231,-1230.215079266,-1236.874204774,-1243.392768266,-1148.531605227
gdb_110150,CCC1C(CC1=O)C#C,2.40293,1.1692,0.8467,1.978,83.11,-0.2419,-0.0241,0.2178,1379.2501,0.156474,-385.872475,-385.862884,-385.861939,-385.907316,35.232,-1901.9735039101,-1912.8425872991,-1923.510867808,-1774.5816468021
gdb_107701,CCC12CC3(O)C1CC23,3.29346,1.27418,1.10394,1.4204,82.94,-0.251,0.0817,0.3326,1189.6706,0.181993,-387.024653,-387.016084,-387.01514,-387.057487,33.951,-1997.1239485981,-2010.411451673,-2022.266351701,-1855.101719155
gdb_52329,O=CNCC1COCO1,4.85362,0.80249,0.73325,3.1139,70.0,-0.2505,0.0315,0.282,1507.0081,0.148639,-476.242927,-476.234139,-476.233194,-476.278242,30.618,-1712.4795911081,-1722.962128953,-1733.037413457,-1591.250499889
gdb_105119,CCC1(CC1C#C)C#C,2.35355,1.20396,0.95441,0.464,90.44,-0.2379,0.0242,0.2621,1308.8778,0.1558,-348.681697,-348.671766,-348.670822,-348.71621,37.356,-1918.934444671,-1929.5908025091,-1940.259710527,-1791.5927882831
gdb_76043,OC1C(C#C)C1(O)C=O,2.71898,1.21157,1.05948,1.1624,71.95,-0.249,-0.0487,0.2004,1153.3164,0.10862,-457.712753,-457.703642,-457.702698,-457.74653,33.533,-1529.0800457141,-1536.6948674291,-1544.9917914271,-1427.2503952301
gdb_11776,O=CC12CC(C1)C=C2,4.52403,1.74639,1.59902,2.7034,69.56,-0.2392,-0.0253,0.2139,832.4872,0.131186,-346.576151,-346.56958,-346.568636,-346.606993,25.757,-1620.218197856,-1630.316072684,-1639.206620196,-1512.815012434
gdb_63264,CC1(C)OC(=N)C1(C)C,2.02522,1.5195,1.37549,2.8423,83.03,-0.2545,0.037,0.2915,1146.4331,0.191413,-404.37231,-404.36197,-404.361026,-404.406983,38.943,-2066.3350537531,-2079.399163624,-2091.847059657,-1918.473225556
gdb_3528,CC1C2C3CN2C13,7.16856,2.31425,2.23905,1.7171,64.7,-0.2285,0.0805,0.3091,657.4435,0.137874,-288.540318,-288.534565,-288.533621,-288.569461,22.896,-1489.309780312,-1499.920329993,-1508.811505014,-1383.230011371
gdb_124572,CC(C)Cc1ccon1,4.01015,0.90667,0.82164,2.708,80.94,-0.2601,-0.0082,0.2519,1457.0523,0.17061,-403.157414,-403.148317,-403.147373,-403.192295,33.468,-1931.8284996031,-1943.8954976731,-1955.157401696,-1797.4681550501
gdb_77184,OC1C(NC1=O)C1CO1,3.03922,1.18004,0.98019,4.4708,65.86,-0.2525,0.0096,0.2621,1194.3159,0.123104,-475.003852,-474.995081,-474.994137,-475.038327,30.941,-1562.800496847,-1571.516596857,-1580.40651686,-1454.41525984
gdb_6522,CC1(C)CC1(O)C=O,2.77183,1.94542,1.41073,2.2291,69.75,-0.245,-0.0277,0.2173,939.3203,0.150433,-384.942948,-384.933976,-384.933032,-384.975597,33.545,-1713.3681438521,-1723.73584755,-1733.812387072,-1593.4718817491
gdb_12766,CC12OC1CC2C=O,3.33109,1.70851,1.37697,3.2542,65.5,-0.2398,-0.0251,0.2147,926.3616,0.128547,-383.715412,-383.707672,-383.706728,-383.747732,28.274,-1570.9298759421,-1580.29356524,-1589.184112752,-1464.19812515
gdb_53244,CC#CC1CC(O1)C#C,8.04296,0.65078,0.63565,2.0113,86.38,-0.2465,0.0074,0.2538,1759.143,0.133022,-384.607793,-384.598024,-384.59708,-384.644663,33.765,-1736.2257866861,-1745.2060679851,-1754.688983993,-1623.4781071111
gdb_5687,c1[nH]c2c(n1)CCC2,4.6296,2.03672,1.45827,3.4956,70.44,-0.2039,0.0349,0.2388,837.5649,0.135161,-342.83172,-342.82547,-342.824526,-342.86205,24.421,-1619.7149356381,-1630.0136133461,-1638.904160858,-1511.6302754421
gdb_49372,N=C1OC(C#N)C1C=O,2.39285,1.56173,1.05704,4.2491,65.04,-0.2817,-0.0562,0.2255,1070.3306,0.087734,-452.745645,-452.737482,-452.736538,-452.779439,28.155,-1389.187581817,-1395.619549067,-1402.730481055,-1300.379370592
gdb_5933,CC#CC(C)(C)CO,3.65689,1.02646,0.98119,1.4674,80.07,-0.242,0.0582,0.3002,1319.8572,0.17333,-348.985338,-348.974576,-348.973632,-349.022382,37.287,-1876.3014832111,-1887.3236787961,-1898.586210328,-1746.0481850631
gdb_46085,O=C1CCC(C=C1)C#N,4.44797,1.00825,0.86417,2.0297,76.43,-0.2568,-0.0713,0.1855,1268.3435,0.125692,-400.799834,-400.792024,-400.79108,-400.832584,29.18,-1708.129071211,-1717.4494623881,-1726.339382391,-1599.1734285231
gdb_106313,CC1CC2(CO)C(O)C12,2.83874,1.15566,1.00787,0.9586,79.02,-0.2446,0.0545,0.2991,1279.9566,0.1815,-424.188603,-424.178971,-424.178027,-424.222766,36.371,-1963.3281963851,-1975.9480298841,-1987.802929912,-1821.883902731
gdb_102810,CCC(OC=O)C(C)O,1.64686,1.34417,0.87283,3.2234,76.19,-0.274,0.0018,0.2758,1416.0269,0.179186,-461.394708,-461.383879,-461.382934,-461.431331,38.213,-1955.9850860671,-1967.8531637841,-1979.707436303,-1815.8284408811
gdb_3731,CCn1ccnn1,7.03098,2.00382,1.76024,4.5391,58.79,-0.2554,0.0031,0.2585,729.4899,0.115235,-320.761312,-320.75488,-320.753935,-320.792587,22.628,-1330.77716157,-1339.183272134,-1346.887827636,-1238.789989751
gdb_120260,CCCC1C2CC2C1O,3.02725,0.99354,0.87383,1.5311,85.16,-0.2513,0.066,0.3173,1457.0348,0.205522,-388.265307,-388.25564,-388.254696,-388.299997,36.632,-2147.7938795701,-2162.1694832511,-2175.210375289,-1993.5653450591
gdb_96219,OC1CCNC=C1C=O,2.88524,1.38171,0.97186,6.4567,79.78,-0.2159,-0.0303,0.1856,1179.344,0.149746,-439.121448,-439.113281,-439.112336,-439.154131,31.311,-1772.92627806,-1783.799126503,-1793.874411007,-1650.3016068251
gdb_57541,CC(C)(C)OCC1CC1,3.3553,0.77382,0.75505,0.9127,90.17,-0.2432,0.0803,0.3236,1710.3673,0.225748,-389.481496,-389.470377,-389.469432,-389.519076,41.163,-2283.111802857,-2298.353368958,-2312.579625497,-2117.325807584
gdb_15835,CCOC(C)C1CO1,3.97304,1.0811,0.90831,1.6337,72.21,-0.2525,0.0878,0.3404,1318.3934,0.174347,-386.113312,-386.103741,-386.102797,-386.148664,33.457,-1819.9304672141,-1831.699398509,-1842.961930041,-1688.359400166
gdb_89232,CC12CC(O)C3C1OC23,2.96496,1.59554,1.25614,2.9532,74.5,-0.2294,0.0689,0.2984,1036.7598,0.159422,-422.969437,-422.961735,-422.960791,-423.001228,31.156,-1826.1421788051,-1838.195999186,-1848.864907204,-1696.5803955751
gdb_116133,CC1=CC(CO)COC1,2.48128,1.17429,0.84156,2.0463,82.27,-0.2327,0.0269,0.2595,1399.8595,0.182404,-424.230101,-424.220684,-424.21974,-424.264303,35.052,-1989.3685648671,-2002.1233128011,-2013.9782128291,-1847.948744064
gdb_126511,CCCc1c(cno1)N,3.04368,1.00354,0.79486,3.8628,79.62,-0.2082,-0.0004,0.2078,1465.5415,0.159297,-419.206484,-419.197004,-419.19606,-419.24217,33.814,-1814.016194889,-1824.9536767591,-1835.622584777,-1686.538369048
gdb_55429,NC(=O)C1OCCC1=O,2.39523,1.67352,1.13009,2.2337,65.52,-0.2452,-0.0442,0.2011,1060.448,0.124484,-475.075819,-475.06763,-475.066686,-475.109051,30.43,-1607.9604370501,-1617.041747298,-1625.931667301,-1498.795206356
gdb_32022,CNc1cccc(=O)o1,2.81097,1.43008,0.95428,5.5425,80.37,-0.1963,-0.0302,0.1661,1184.1418,0.124661,-437.951957,-437.943527,-437.942583,-437.985462,30.7,-1666.9117700551,-1675.8424781431,-1684.732398146,-1558.17387299
gdb_57699,CC(C)(CCC#N)C=O,3.20534,0.77222,0.73294,3.4627,80.38,-0.2617,-0.0347,0.227,1590.5955,0.167798,-403.182397,-403.171802,-403.170858,-403.218811,37.272,-1947.50555695,-1958.6325465381,-1969.894450561,-1814.1071836941
gdb_98966,C(C(=O)NC(=O)C=O)O,5.16071,0.73504,0.64601,7.6036,62.86,-0.2566,-0.0966,0.16,1594.6779,0.096824,-510.987937,-510.978123,-510.977179,-511.024627,32.076,-1416.480458263,-1422.764333389,-1430.468261382,-1322.6000917911
gdb_67873,OC12C=CCC1OC2=O,2.63282,1.71297,1.40687,3.1275,66.0,-0.257,-0.023,0.234,945.2244,0.112931,-457.794797,-457.787386,-457.786442,-457.826627,28.212,-1580.5633941101,-1589.2449811251,-1597.5419051231,-1477.511983603
gdb_115667,COC1CCC1C#CC,2.24591,1.04736,0.79778,0.991,88.66,-0.2319,0.0575,0.2894,1541.3393,0.180425,-387.046227,-387.035747,-387.034803,-387.083709,36.36,-2010.661827764,-2022.7501611401,-2034.605061168,-1871.5562601531
gdb_61192,NC(CC#C)C(N)C#N,3.41592,0.85326,0.77605,3.6081,78.65,-0.2479,0.0115,0.2595,1473.3801,0.146305,-398.088085,-398.07782,-398.076876,-398.123464,37.226,-1727.791438217,-1737.347772778,-1747.423684791,-1606.7543647521
gdb_126316,CCc1cn(nc1N)C,2.92631,1.17785,0.90256,1.7281,84.46,-0.1922,0.0371,0.2293,1352.0621,0.171875,-399.359334,-399.349537,-399.348593,-399.394871,35.253,-1897.660007044,-1909.2871213051,-1920.549025328,-1763.3511182291
gdb_131844,c1[nH]c(=NCCO)on1,5.75951,0.79365,0.71441,4.5577,70.46,-0.2302,-0.0081,0.222,1509.1321,0.124539,-471.181503,-471.172968,-471.172024,-471.216297,30.385,-1513.4029883671,-1522.2665529921,-1531.1564729951,-1404.857736565
gdb_965,Cc1c(nco1)N,3.60275,3.52939,1.80743,1.819,56.25,-0.1969,0.0129,0.2099,669.2522,0.102952,-340.671493,-340.664765,-340.663821,-340.702175,23.878,-1286.685869194,-1294.01768435,-1301.129871356,-1201.0641486711
gdb_73910,CC1=C(CC2CC12)C#C,2.86823,1.37907,1.01844,1.009,92.39,-0.2089,-0.0106,0.1983,1197.5791,0.158792,-348.73758,-348.729021,-348.728077,-348.77038,33.411,-1954.001530118,-1965.5188303041,-1976.187738322,-1825.584950813
gdb_113061,CCC1OC(CO)C1=O,2.10279,1.21283,0.87352,1.968,72.94,-0.2538,-0.0372,0.2166,1372.3775,0.156911,-460.159563,-460.149818,-460.148874,-460.195201,34.465,-1808.7721021761,-1819.5432941611,-1830.212202179,-1681.3683223971
gdb_107452,OCC12OC1CC1NC21,2.83441,1.44244,1.26557,2.6333,70.98,-0.2353,0.0573,0.2927,1059.7035,0.148221,-439.033451,-439.025573,-439.024629,-439.065917,30.59,-1717.7073685871,-1728.761567131,-1738.837479144,-1594.9465278991
gdb_30371,CN=C(c1cocn1)N,4.53846,1.04385,0.85386,1.4836,74.97,-0.22,-0.0158,0.2041,1302.3991,0.125392,-434.104375,-434.096022,-434.095078,-434.137619,30.516,-1601.680326978,-1610.65872575,-1619.548645753,-1492.418459898
gdb_85154,CC1CC(=O)N1C(C)=O,2.05412,1.71691,1.00574,2.0786,74.75,-0.2578,-0.0286,0.2292,1183.3897,0.145888,-439.156086,-439.146669,-439.145725,-439.190961,33.335,-1794.6619348021,-1804.750396995,-1814.8263090081,-1673.4127632951
gdb_31368,COC1=CC(=N)N=CN1,3.14719,1.30443,0.92765,5.8507,76.88,-0.2014,-0.0097,0.1917,1207.3018,0.126504,-434.098261,-434.090225,-434.089281,-434.131029,29.888,-1597.843736952,-1607.021056077,-1615.9109760801,-1488.2831755881
gdb_17644,CC(=O)N(C)C1CC1,3.27303,1.67343,1.18934,3.6339,72.6,-0.234,0.0325,0.2665,1035.5245,0.164232,-365.077835,-365.068778,-365.067834,-365.111714,32.447,-1785.74001184,-1796.9429300171,-1807.612465544,-1659.878021674
gdb_39146,C1C2CCC3=C2C1CC3,2.7755,1.92503,1.31504,0.7757,88.08,-0.205,0.007,0.212,1020.0508,0.186038,-349.930862,-349.923627,-349.922683,-349.962577,29.619,-2074.945104742,-2089.0703323321,-2100.92523236,-1932.4767164001
gdb_59397,CC(C)N1CC1(C)C#C,2.7196,1.0262,0.99627,1.4517,90.43,-0.2291,0.0461,0.2752,1379.1151,0.190295,-367.157932,-367.147326,-367.146382,-367.192981,39.877,-2068.486782114,-2081.3846021001,-2093.832498133,-1921.116920973
gdb_114487,OCC1OC2C=CCC12,2.96175,1.32043,1.20806,2.8933,74.98,-0.2434,0.0041,0.2475,1107.3336,0.161207,-423.01277,-423.005011,-423.004067,-423.045289,30.275,-1853.334026302,-1865.3520786701,-1876.020986688,-1724.2290696241
gdb_126700,CCN1C(=N)ON=C1O,2.08172,1.87077,1.06293,3.227,67.78,-0.2184,0.0321,0.2505,1101.8224,0.124442,-471.205824,-471.197304,-471.19636,-471.239577,31.127,-1528.664634756,-1537.537612016,-1546.4275320191,-1419.466146085
gdb_86990,OC1CC(C1)NCC#N,5.27449,0.64158,0.6363,4.3374,76.95,-0.2442,0.0209,0.265,1743.6752,0.158991,-419.187488,-419.178116,-419.177172,-419.22265,34.037,-1802.096033925,-1813.1012867671,-1823.770194785,-1674.289393368
gdb_62247,OC(CCOC=N)C#N,5.35792,0.57111,0.53018,3.8855,72.74,-0.2726,0.0001,0.2727,1960.0381,0.133984,-455.141447,-455.131259,-455.130315,-455.178843,34.026,-1636.8716592071,-1645.587131708,-1655.070047716,-1523.581811856
gdb_47979,O=CC#CC12CCC1O2,5.49404,0.71361,0.67052,3.3881,83.11,-0.2614,-0.0711,0.1903,1616.564,0.110672,-420.562236,-420.553878,-420.552933,-420.596418,29.508,-1571.3051263241,-1579.3930898251,-1587.689386314,-1469.9856406571
gdb_132794,c1c(c(c(cn1)F)N)O,2.35421,1.82315,1.02826,3.0103,68.5,-0.2172,-0.0032,0.2141,1047.0732,0.101861,-478.026166,-478.018576,-478.017632,-478.057864,29.505,-1468.31458419,-1475.994666841,-1483.698594834,-1371.592856966
gdb_20422,c1c(nno1)N2CC2,6.31947,1.51227,1.3481,2.6627,60.59,-0.2618,-0.0408,0.221,875.0871,0.09594,-394.718291,-394.711889,-394.710944,-394.749724,23.305,-1263.5998130841,-1271.136196174,-1278.247128162,-1175.699607382
gdb_98257,CC(C)C(C)C(=O)CO,2.66567,0.95463,0.83051,2.9531,82.37,-0.2607,-0.0233,0.2374,1515.6475,0.202273,-425.454406,-425.443185,-425.44224,-425.491364,40.444,-2129.7793511981,-2143.1791783841,-2156.2194429131,-1976.717983427
gdb_14419,CC12C3OC1C(O)C23,2.99593,2.3538,1.74533,0.9207,63.75,-0.226,0.0708,0.2968,798.4995,0.130032,-383.664646,-383.657634,-383.65669,-383.695511,27.285,-1539.0737540481,-1548.894269898,-1557.7848174101,-1431.428977661
gdb_113285,COC1CC1(C=O)C#C,2.24437,1.31867,1.1086,2.871,78.0,-0.2396,-0.0279,0.2117,1180.9581,0.131793,-421.775019,-421.765402,-421.764458,-421.809465,34.575,-1704.4857539571,-1713.5607891151,-1723.043705123,-1589.960968894
gdb_23919,CN1CC1C(F)(F)F,3.35649,1.69412,1.49481,1.2894,51.0,-0.2458,0.0851,0.3309,854.6665,0.10319,-510.196408,-510.188808,-510.187864,-510.22864,27.464,-1297.4570611791,-1305.130241231,-1312.8347967331,-1203.738592029
gdb_57039,OC(C#N)C1CNC1=O,2.50525,1.35769,0.92305,6.0096,66.46,-0.2654,0.0039,0.2693,1187.2228,0.11216,-453.96349,-453.954643,-453.953699,-453.997849,31.006,-1525.544660008,-1533.32451659,-1541.621440588,-1423.720029596
gdb_74208,NC1=CC(=N)OCC=C1,2.44473,1.61238,1.01872,4.6955,83.86,-0.2059,-0.0447,0.1612,1139.1726,0.138281,-418.024788,-418.016903,-418.015959,-418.057067,30.967,-1700.342939539,-1710.504192776,-1719.987108784,-1584.098152307
gdb_112363,CCC1NC(=O)CC1=O,2.25691,1.36041,0.8942,2.724,73.29,-0.2455,-0.0376,0.2079,1287.7037,0.147013,-439.157814,-439.148844,-439.1479,-439.192413,32.629,-1795.746270354,-1806.11522907,-1816.191141083,-1674.323906363
gdb_88374,CC1NC1C(C)(C)C#N,2.08727,1.39085,1.1971,4.9631,82.67,-0.2582,0.0409,0.2991,1205.7269,0.180986,-383.267851,-383.257603,-383.256659,-383.302866,37.722,-1988.857772541,-2001.0910604961,-2012.945960524,-1847.843950061
gdb_73456,CC12OCC3NC1C23O,2.26211,1.95043,1.58996,3.1671,71.1,-0.2115,0.0668,0.2783,943.7556,0.148127,-439.025957,-439.018224,-439.017279,-439.057576,30.984,-1713.0048161411,-1724.15000349,-1734.225287994,-1589.71247533
gdb_42512,O=C1C(NC11CC1)C#C,3.17013,1.21692,1.04677,2.3269,78.09,-0.2374,-0.0322,0.2052,1168.2944,0.122435,-400.687721,-400.679223,-400.678279,-400.721303,31.697,-1637.777154694,-1646.665819679,-1655.555739682,-1529.343599494
gdb_62047,CC(OCC1CN1)C#N,3.98524,0.71837,0.66446,5.3793,77.88,-0.2563,0.0146,0.2709,1699.4271,0.157921,-419.175817,-419.166008,-419.165064,-419.2122,34.285,-1794.7723763861,-1805.5034077951,-1816.172315813,-1667.731924318
gdb_96024,CC1CCCN1CC#N,2.39816,1.27745,1.01972,3.3343,82.47,-0.2344,0.0282,0.2626,1261.9823,0.183773,-383.292343,-383.282955,-383.282011,-383.327674,34.098,-2004.2267229691,-2016.9996686641,-2028.854568692,-1863.4111933331
gdb_103953,OCC1(O)CC2(CO2)C1,3.31859,1.08804,0.97786,1.1123,71.97,-0.2523,0.0592,0.3116,1254.3234,0.157065,-460.121983,-460.112937,-460.111993,-460.155803,34.562,-1785.1903139561,-1796.400134732,-1807.06904275,-1656.645722815
gdb_118440,CCOC(CC)C(N)=O,1.67384,1.28713,0.82476,3.7114,80.16,-0.2362,0.0289,0.2651,1500.8411,0.19098,-441.520694,-441.509032,-441.508088,-441.558999,40.013,-2022.7714964461,-2035.0054119101,-2047.453307943,-1876.9327572651
gdb_54182,CC1(OC1C=O)C(N)=O,3.37466,1.1107,0.9834,2.8122,67.2,-0.2567,-0.0567,0.2001,1200.5552,0.121375,-475.045943,-475.036629,-475.035685,-475.08018,33.334,-1589.2129781661,-1597.5883407891,-1606.4782607921,-1480.678394017
gdb_63579,CC1(O)CC11CCC=C1,3.06435,1.26979,1.08292,1.4234,85.89,-0.2152,0.0317,0.2469,1207.9394,0.182009,-387.092142,-387.08318,-387.082236,-387.125345,35.167,-2039.4739034991,-2052.5147955371,-2064.369695565,-1897.683224877
gdb_116970,COCC#CCCC#N,8.36794,0.42531,0.41458,4.6766,84.34,-0.2596,0.0175,0.277,2543.0584,0.145191,-401.921767,-401.911166,-401.910222,-401.96036,34.956,-1784.3005061941,-1793.6466252401,-1803.722537253,-1665.640436821
gdb_49049,O=CC12CCC1OC2=O,2.17148,1.75538,1.30031,3.5437,65.71,-0.2677,-0.048,0.2197,999.7717,0.111919,-457.777617,-457.769825,-457.76888,-457.810716,27.952,-1569.7827894901,-1578.2252955761,-1586.5215920651,-1467.527687904
gdb_20765,Cc1c(c(on1)N)N,3.35144,2.01334,1.27768,3.5173,64.62,-0.2049,0.0224,0.2273,917.863,0.119379,-395.978435,-395.970348,-395.969404,-396.01052,29.711,-1426.499894466,-1434.756030379,-1443.053581886,-1325.63786286
gdb_115050,CCC1CC=CC1CO,2.34173,1.17157,0.84853,1.4388,86.75,-0.2332,0.0296,0.2628,1434.1814,0.206029,-388.300025,-388.290233,-388.289289,-388.334751,36.716,-2169.5797370321,-2183.8769020881,-2196.917794126,-2015.3737928451
gdb_82454,CC1N2CC3(C)C2C13O,2.38533,1.72859,1.35588,2.2848,78.69,-0.2129,0.0636,0.2765,1052.3616,0.169882,-403.074344,-403.06562,-403.064675,-403.106964,34.202,-1879.701326973,-1892.0023859001,-1903.263662414,-1743.922184571
gdb_110238,COC1C2C(=N)OC12C,2.11938,1.67641,1.11241,2.9145,74.94,-0.2527,0.0203,0.2729,1146.6015,0.145685,-439.047195,-439.038242,-439.037297,-439.080977,32.846,-1726.331852283,-1736.711478652,-1746.786763156,-1604.396813439
gdb_16113,C#CC12COCC1N2,4.67121,1.65473,1.45077,1.2625,67.6,-0.251,0.0329,0.2839,867.8527,0.119742,-362.602876,-362.596045,-362.595101,-362.633672,26.461,-1488.384204537,-1497.4297467721,-1505.727298279,-1387.329527668
gdb_40445,C1OC1C12CC1CCO2,3.88238,1.22685,1.09693,1.2319,74.85,-0.2309,0.0872,0.3181,1150.1917,0.160054,-422.989951,-422.982153,-422.981208,-423.022483,30.256,-1839.0148984311,-1851.008477948,-1861.676758457,-1709.9180993701
gdb_109739,CCC1C(N1C)C(C)=O,2.73742,0.91314,0.83752,3.1999,85.2,-0.2278,-0.0105,0.2172,1530.4523,0.190977,-404.346243,-404.335423,-404.334479,-404.383017,38.362,-2049.9777766501,-2062.7406822011,-2075.188578234,-1903.434344862
gdb_34892,N#CC1N2CC2C11CN1,2.33694,1.76982,1.23118,2.4802,73.05,-0.2576,-0.0024,0.2553,1016.2462,0.125317,-396.856952,-396.849422,-396.848478,-396.889064,28.791,-1583.096020434,-1592.591486622,-1601.481406625,-1473.379836838
gdb_115010,CCC1CC=CC11CN1,2.28032,1.46841,0.99235,1.7972,87.72,-0.2236,0.0225,0.2461,1267.8389,0.195404,-367.203231,-367.194437,-367.193493,-367.236658,34.336,-2096.9123123051,-2110.9471785991,-2123.395074632,-1948.524631566
gdb_76116,CC12OC1C(C#N)C2N,3.20535,1.3233,1.12342,4.5906,73.1,-0.2481,0.0218,0.2699,1108.8855,0.135471,-417.984866,-417.976162,-417.975218,-418.01809,32.398,-1675.2915252411,-1684.9388486071,-1694.421764615,-1559.639734014
gdb_65639,CC1(CC2CCN12)C=O,3.0649,1.33289,1.18468,3.2468,79.34,-0.2187,-0.0164,0.2023,1126.0861,0.170112,-403.114974,-403.106305,-403.105361,-403.148753,32.763,-1905.1970176431,-1917.5325895651,-1928.794493588,-1770.1451581721
gdb_44211,O=C1NC2C1C21COC1,3.89279,1.1906,1.11103,2.9426,69.15,-0.2504,-0.0022,0.2481,1098.0459,0.124822,-437.843155,-437.835753,-437.834809,-437.875484,27.945,-1598.6375358371,-1608.2133231771,-1617.10324318,-1489.161688188
gdb_55036,NC(=O)C1OC1C1CC1,3.18832,1.01487,0.92347,4.0097,74.3,-0.2507,0.0085,0.2592,1331.6386,0.146621,-439.080265,-439.071117,-439.070172,-439.114988,33.316,-1747.083574913,-1757.340837027,-1767.416121531,-1625.739022038
gdb_27175,OC1=C(NC=C1)C1CN1,2.93985,1.4117,1.00807,1.239,75.87,-0.1929,0.0338,0.2267,1147.3724,0.137969,-418.005906,-417.997769,-417.996825,-418.038822,31.031,-1688.494314601,-1698.4974355701,-1707.980351578,-1572.649250602
gdb_5260,CCOc1cocn1,7.57298,1.15943,1.01827,0.2756,63.63,-0.2146,0.0046,0.2191,1118.0613,0.119255,-399.823255,-399.815775,-399.81483,-399.856007,26.384,-1489.9981576851,-1498.63581907,-1506.932743068,-1389.914864748
gdb_96320,CC1COCOC(N)=N1,2.2509,1.6185,0.99522,1.198,74.35,-0.2255,0.0402,0.2658,1194.3978,0.160614,-456.360097,-456.351425,-456.350481,-456.393277,33.173,-1773.7338821431,-1785.177763776,-1795.846671794,-1644.4274950761
gdb_425,CN1CCC1=O,4.92227,4.22037,2.37488,3.6013,51.94,-0.2414,0.0394,0.2809,542.8932,0.108561,-286.514923,-286.508751,-286.507807,-286.544706,21.114,-1240.889007356,-1248.569717516,-1255.682532031,-1157.45290068
gdb_112426,CCC1CC(=O)OC1C,2.52247,1.19645,0.89522,4.5837,78.26,-0.2595,0.0187,0.2782,1353.5292,0.182512,-424.289948,-424.280698,-424.279754,-424.324075,34.65,-2026.9230959901,-2039.782637927,-2051.6375379551,-1885.4562120121
gdb_87346,OC1CC1(OC=N)C#C,1.88149,1.50734,0.97405,3.4982,74.44,-0.2527,0.0051,0.2578,1219.2197,0.120663,-437.817194,-437.807778,-437.806833,-437.851859,34.082,-1582.346774688,-1590.658758902,-1599.548051396,-1474.336788063
gdb_69221,CC12NC1C(=O)NC2=O,2.72904,1.63699,1.17219,2.9616,66.55,-0.2601,-0.0358,0.2243,1021.719,0.113631,-453.997365,-453.9897,-453.988756,-454.029473,28.956,-1546.801527383,-1555.3230996031,-1563.620023601,-1443.564374212
gdb_52198,O=CCCC1OC1C#N,3.63814,0.72829,0.6443,3.1239,71.22,-0.2614,-0.033,0.2284,1642.1807,0.121832,-437.879463,-437.870241,-437.869296,-437.915398,31.301,-1621.4211326091,-1629.8548535691,-1638.744146063,-1514.2080824141
gdb_92192,CC1CC2CC3CC12C3,3.02292,1.51273,1.27742,0.093,89.73,-0.2543,0.0913,0.3456,1108.3985,0.208684,-351.117787,-351.110179,-351.109235,-351.149271,32.376,-2191.8996046531,-2207.5678768741,-2220.608768912,-2035.9152999601
gdb_101799,COC(C)COC(C)=N,3.27694,0.74966,0.74643,1.2425,81.36,-0.2496,0.0368,0.2864,1702.8897,0.190964,-441.489405,-441.478159,-441.477214,-441.527176,38.849,-2003.137367345,-2015.6323265531,-2028.079595077,-1856.963538358
gdb_108775,CNC1=CC(=O)COC1,2.7373,1.2421,0.87834,6.0423,79.86,-0.2138,-0.0211,0.1927,1298.1581,0.148113,-439.111005,-439.102142,-439.101198,-439.144718,32.386,-1766.373201573,-1776.8093037521,-1786.885215765,-1644.394864608
gdb_745,Cn1ccnn1,9.46656,3.76303,2.73947,4.458,47.81,-0.2576,0.0014,0.2591,465.914,0.086738,-281.469893,-281.46469,-281.463746,-281.498675,17.769,-1052.099787161,-1058.610820545,-1064.53764305,-981.046315582
gdb_111004,CCC1C2CC1(O)CC2,2.44422,1.38456,1.10091,1.2015,85.07,-0.2494,0.0757,0.3251,1236.7363,0.206887,-388.288485,-388.279582,-388.278637,-388.321727,35.458,-2162.338283172,-2177.1933037291,-2190.233568258,-2007.2011156291
gdb_36213,C#CCC1=NC2CC2O1,3.91098,1.11592,1.03624,1.321,73.99,-0.2447,0.0106,0.2553,1181.9166,0.123976,-400.710351,-400.702522,-400.701578,-400.743412,29.677,-1651.977683364,-1661.28615187,-1670.176071873,-1543.217195975
gdb_68282,CC12CC(N1)C2(O)C=O,2.25169,1.61048,1.47653,2.4131,72.82,-0.2517,-0.0371,0.2146,1012.3625,0.146247,-439.026584,-439.018117,-439.017173,-439.059767,32.381,-1713.3982642841,-1724.0828600271,-1734.1587720401,-1591.0873475491
gdb_71804,CC12CC3C4CC4C1C23,3.26208,1.5663,1.45609,0.3533,84.81,-0.2373,0.0869,0.3242,1016.5704,0.185084,-349.913954,-349.906809,-349.905864,-349.944938,30.638,-2064.33518257,-2078.5168859701,-2090.371158489,-1921.408085149
gdb_108533,CCC12OCC3C1CC23,2.70979,1.69202,1.27487,1.2362,81.94,-0.2329,0.0956,0.3285,1072.6987,0.183971,-387.055953,-387.048202,-387.047258,-387.088067,31.318,-2016.764980298,-2030.565785735,-2042.420685763,-1874.290944375
gdb_62406,CC1(C#C)C2NC2C1=O,2.38256,1.54437,1.3587,3.5268,75.75,-0.2373,-0.0288,0.2085,1026.1765,0.121991,-400.679754,-400.671198,-400.670254,-400.71267,32.239,-1632.777790491,-1641.6300599541,-1650.519979957,-1523.9263142971
gdb_86099,CC1OC(N)=NC1C#N,2.65801,1.41269,1.06269,5.3244,70.23,-0.2467,0.023,0.2697,1128.0336,0.125274,-434.108429,-434.099906,-434.098962,-434.141837,31.401,-1604.224248464,-1613.095970706,-1621.985890709,-1495.0652928601
gdb_84020,OC1C2CCCCC12O,2.0948,1.58611,1.38256,1.0543,77.69,-0.2398,0.0662,0.306,1088.583,0.183779,-424.22245,-424.213868,-424.212924,-424.254927,34.49,-1984.5674935081,-1997.8462114571,-2009.701111485,-1842.06521968
gdb_20828,CCc1nc(no1)C,5.9115,1.28099,1.14343,1.6247,66.99,-0.2747,-0.0132,0.2615,1078.1557,0.130414,-379.948007,-379.939994,-379.93905,-379.981389,28.008,-1556.0102219581,-1565.2019737901,-1574.092521302,-1449.584695558
gdb_27285,c1cn2c(c1N)NCC2,3.07218,1.6091,1.08247,2.0673,80.29,-0.1598,0.0559,0.2157,1095.1447,0.151858,-398.148364,-398.140563,-398.139619,-398.18053,30.33,-1765.617053228,-1776.719569965,-1786.795481978,-1642.563793346
gdb_22508,CC1(CCC1=NO)C#C,2.3537,1.20983,1.1063,0.8475,82.25,-0.2469,-0.001,0.2459,1219.3873,0.144333,-401.863873,-401.85418,-401.853235,-401.899113,35.759,-1747.9715001481,-1757.887397366,-1767.96268187,-1627.2073930981
gdb_50950,O=CCC(CC#C)C#N,3.07658,0.85352,0.71642,3.2778,75.72,-0.2669,-0.0425,0.2244,1518.3836,0.120893,-400.733814,-400.72396,-400.723016,-400.769959,33.691,-1666.7009270311,-1674.7386898121,-1683.628609815,-1559.8756773981
gdb_66238,CC1(CCCO1)C1CN1,2.65951,1.37904,1.21543,2.8998,80.77,-0.2351,0.0761,0.3111,1156.675,0.195438,-404.334953,-404.326089,-404.325145,-404.368509,34.203,-2042.8932000401,-2056.8835131951,-2069.331409228,-1894.3304442901
gdb_18344,CC1=C2COC2CC1,3.30725,2.05079,1.37424,1.9133,75.22,-0.2263,0.0124,0.2387,923.7167,0.154596,-347.77905,-347.771729,-347.770785,-347.810448,28.011,-1747.196526533,-1758.600875099,-1768.677414621,-1626.7712743431
gdb_13463,COCC1C(O)C1O,3.72997,1.15565,1.07071,2.3748,65.16,-0.2341,0.0505,0.2846,1174.8336,0.151811,-422.029071,-422.019987,-422.019042,-422.063317,32.318,-1630.7352486961,-1641.0320438771,-1651.10795589,-1511.5850947941
gdb_44985,O=C1CC2CC2(C1)C#C,3.60822,1.18631,1.02744,2.2763,79.34,-0.245,-0.0239,0.2211,1164.7501,0.135082,-384.680557,-384.672536,-384.671592,-384.71313,31.383,-1781.8858515621,-1791.9630185931,-1801.445934601,-1666.4417658141
gdb_39989,C1OC11CC2C3CC2C13,4.06208,1.39911,1.29699,1.8017,79.33,-0.254,0.0962,0.3502,1029.3257,0.161452,-385.832545,-385.825899,-385.824954,-385.863422,27.92,-1876.91706954,-1889.634166934,-1900.302447443,-1747.0377667561
gdb_80143,CC12CCC=CC1C2O,2.27466,1.63238,1.43583,1.3057,83.53,-0.2309,0.0146,0.2455,1063.9218,0.183678,-387.094844,-387.086375,-387.085431,-387.127093,34.075,-2041.1694328171,-2054.5196867921,-2066.37458682,-1898.7801106091
gdb_87660,OC1CC11OC(=N)C1O,2.66615,1.33139,1.12238,1.0131,67.17,-0.2568,-0.003,0.2538,1114.218,0.122362,-474.982175,-474.973514,-474.97257,-475.015536,32.195,-1549.1979842541,-1557.983110254,-1566.873030257,-1440.113702221
gdb_104585,CCC1(CC(N)=O)CO1,2.15017,1.33214,0.97425,2.9625,74.82,-0.2409,0.0283,0.2692,1277.0929,0.169545,-440.309346,-440.299433,-440.298489,-440.345369,36.177,-1890.4913442281,-1902.0456674451,-1913.3075714681,-1756.5915912811
gdb_109264,OCC1=CCC2CCC12,3.02412,1.23766,0.9884,1.4342,84.2,-0.2229,0.0347,0.2576,1256.0976,0.183779,-387.088937,-387.080368,-387.079424,-387.122466,32.763,-2037.462737154,-2050.750240229,-2062.605140257,-1895.876626466
gdb_31727,CNc1cc([nH]c1)CO,5.73737,0.8005,0.72716,0.9579,81.48,-0.1724,0.0389,0.2114,1563.5549,0.160338,-419.226738,-419.217348,-419.216404,-419.261291,34.641,-1826.725762175,-1837.7197198551,-1848.388627873,-1698.536968637
gdb_7318,CN=CN(C)C(=O)N,4.3263,1.21156,0.95892,2.944,71.7,-0.2335,0.0113,0.2448,1198.8968,0.141652,-397.224191,-397.215026,-397.214082,-397.25795,32.341,-1580.371376356,-1589.728163055,-1599.211706572,-1467.188833044
gdb_1959,OC1CC(C1)C=O,8.09937,1.41001,1.34165,2.352,58.03,-0.2509,-0.0229,0.228,878.0989,0.123924,-345.646914,-345.639701,-345.638757,-345.67851,25.835,-1431.794815408,-1440.6000216961,-1448.898200712,-1333.735866505
gdb_97111,CN=C1OCC11CCO1,3.05194,1.24393,1.03149,2.4052,75.39,-0.2482,0.0094,0.2576,1215.9045,0.146985,-439.054953,-439.046132,-439.045188,-439.08939,31.102,-1731.2000671051,-1741.662524662,-1751.738436675,-1609.676046656
gdb_28348,CC1=CC=C(O)OC1=N,3.16351,1.39739,0.97502,2.0175,79.38,-0.1973,-0.0298,0.1675,1159.1065,0.124447,-437.935809,-437.927704,-437.92676,-437.968271,31.011,-1656.7787547231,-1665.9134032361,-1674.8033232391,-1547.3863657711
gdb_19267,CCN1C2CC2C1=O,2.93268,2.03787,1.47081,3.6852,68.98,-0.2314,0.0176,0.249,903.697,0.142276,-363.856474,-363.848793,-363.847849,-363.888923,28.353,-1647.176612005,-1657.465877078,-1666.949420595,-1533.788245741
gdb_101384,CC(CO)C1CN=CO1,3.38706,1.00769,0.83315,2.2422,75.15,-0.2472,0.0244,0.2715,1385.4509,0.170996,-440.296974,-440.287562,-440.286618,-440.331863,33.935,-1882.7278028801,-1894.596508106,-1905.858412129,-1748.116454727
gdb_69548,CC12CCC1C1(O)CC21,2.56863,1.53142,1.346,1.1101,81.79,-0.2307,0.0809,0.3116,1080.3377,0.182067,-387.039691,-387.031297,-387.030353,-387.071837,34.271,-2006.5604289401,-2019.9577460901,-2031.812646118,-1864.1064733051
gdb_8436,CC12CC1CC2(C)C,2.61968,2.03284,1.72816,0.2841,81.59,-0.2419,0.0841,0.326,937.8001,0.199433,-313.056042,-313.047415,-313.046471,-313.088012,34.367,-2057.002112396,-2071.1417726931,-2083.590296235,-1910.449895482
gdb_27064,Cc1c(cco1)OC=O,3.2746,1.12511,0.86819,3.2233,69.94,-0.2289,-0.0093,0.2196,1263.6414,0.111306,-457.811708,-457.80328,-457.802336,-457.846009,29.464,-1591.1751988091,-1599.218609171,-1607.515533169,-1489.6743630411
gdb_70333,CC12CN1CC1NC21C,2.20626,2.03227,1.36917,2.3549,81.57,-0.2166,0.0724,0.2889,1035.0788,0.183549,-383.232969,-383.224725,-383.223781,-383.264965,33.53,-1966.9690036031,-1980.459819594,-1992.314719622,-1824.0607314521
gdb_45340,N=C1OCC2CC(=O)N12,2.59924,1.87053,1.19451,5.489,67.81,-0.2596,-0.0126,0.247,986.2342,0.114622,-453.972752,-453.965698,-453.964754,-454.004652,26.626,-1531.3566483661,-1540.2616285851,-1548.558552583,-1427.9889733231
gdb_48304,C(C#N)NC(C=O)C=O,3.09814,0.83375,0.69433,2.9991,67.85,-0.2612,-0.0658,0.1954,1519.1734,0.109539,-453.949168,-453.939533,-453.938589,-453.985505,31.84,-1516.55747611,-1523.8428556,-1532.139779598,-1415.9740585
gdb_11100,C1C(CN1C=O)C#N,6.26288,1.08433,1.02493,3.4926,64.83,-0.2616,0.0051,0.2667,1095.8814,0.107768,-378.739148,-378.731495,-378.730551,-378.772595,25.888,-1425.291939641,-1432.932489225,-1440.637044727,-1332.2781630981
gdb_377,COC(C)C#C,6.54157,2.38245,1.86601,1.41,55.84,-0.2538,0.0395,0.2933,675.6208,0.116766,-270.38418,-270.376713,-270.375769,-270.415376,25.831,-1307.450769513,-1315.208035771,-1322.913846291,-1218.523959087
gdb_125800,Cc1c2c(on1)CCO2,3.17435,1.57071,1.07306,3.0629,71.75,-0.213,-0.0053,0.2077,1085.3939,0.125424,-437.869804,-437.86215,-437.861205,-437.902409,28.091,-1615.360023178,-1624.77767825,-1633.666970744,-1506.057368013
gdb_7036,C(C=O)C(=O)NC=O,5.99179,0.96539,0.89897,4.2733,58.44,-0.2588,-0.0507,0.2081,1208.3499,0.093024,-435.788225,-435.779879,-435.778935,-435.822862,27.361,-1331.6832845661,-1337.99979016,-1345.111349657,-1245.897784194
gdb_41725,C1OC2C3CC1C2CO3,3.27934,1.71471,1.70743,1.8342,72.43,-0.2298,0.087,0.3168,892.9002,0.1641,-423.034331,-423.028178,-423.027234,-423.06452,26.421,-1866.8637478511,-1879.8895796731,-1890.558487691,-1736.2966952031
gdb_85732,CN1CC(C#C)C1C=O,1.93652,1.53727,0.96222,2.8761,79.7,-0.2299,-0.0324,0.1975,1243.472,0.144745,-401.89172,-401.882253,-401.881309,-401.926597,33.93,-1765.4457432711,-1775.5034575231,-1785.579369536,-1644.4538504541
gdb_91350,CC1CC2CC(O)C12O,1.87821,1.62744,1.49503,1.5979,77.25,-0.2355,0.0611,0.2966,1082.8514,0.18153,-424.196588,-424.187363,-424.186419,-424.229974,35.917,-1968.3388557501,-1981.2140854121,-1993.06898544,-1826.4069876031
gdb_56814,CC(C#N)C1C(C)N1C,2.32136,1.26922,0.95265,4.4744,83.2,-0.2292,0.0318,0.261,1310.172,0.18073,-383.256856,-383.246435,-383.245491,-383.292379,37.368,-1981.9583110861,-1994.0830399841,-2005.937940012,-1841.263263178
gdb_90473,CC1CC2C(C=O)N2C1,2.47357,1.59319,1.29895,1.5101,79.72,-0.2355,-0.0358,0.1997,1072.4351,0.171762,-403.141772,-403.133462,-403.132518,-403.174556,32.051,-1922.0130038251,-1934.5738514781,-1945.835755501,-1786.3367728991
gdb_63591,CC1(O)CC11CCOC1,2.94495,1.24811,1.08785,2.7832,78.75,-0.2435,0.0699,0.3134,1206.6222,0.182076,-424.216018,-424.206962,-424.206018,-424.249652,34.896,-1980.5313556201,-1993.512634303,-2005.367534331,-1838.7551097051
gdb_119843,CCNC1=NCC2OC12,4.57733,0.91655,0.81259,2.3614,78.77,-0.2192,0.0207,0.24,1449.8636,0.160057,-419.200529,-419.191918,-419.190973,-419.234548,32.007,-1810.279378794,-1821.762165985,-1832.430446494,-1681.75549545
gdb_60962,CC(C=O)C1CC(C)O1,2.35586,1.30118,1.04923,1.8246,78.6,-0.2424,-0.0249,0.2175,1260.4532,0.180091,-424.228852,-424.218947,-424.218003,-424.264125,35.763,-1988.5848061261,-2001.0333296681,-2012.888229696,-1847.837047462
gdb_8869,CC(CO)C(=O)C=O,3.33059,1.27226,1.08857,1.0082,61.84,-0.2511,-0.0988,0.1523,1099.5774,0.127143,-420.889506,-420.880229,-420.879285,-420.924227,31.542,-1543.499575025,-1551.898155481,-1560.788702993,-1438.01844967
gdb_70035,OC12CC1C1OCCC21,3.22203,1.47742,1.29625,2.1156,73.46,-0.2356,0.0724,0.308,1028.9385,0.160616,-422.990933,-422.983209,-422.982264,-423.023128,30.472,-1839.631112269,-1851.671127452,-1862.339407961,-1710.322842675
gdb_92625,CC1CC2COCC2O1,3.46887,1.23798,1.06895,2.02,77.67,-0.2492,0.0758,0.325,1199.5512,0.184921,-424.244625,-424.236519,-424.235575,-424.278097,31.209,-1998.4825055831,-2012.0599178161,-2023.914817844,-1856.6046032101
gdb_97123,CN=C1OCC1C1CN1,2.39862,1.43055,1.03344,2.3875,77.7,-0.2388,0.0203,0.2591,1204.6431,0.160085,-419.170053,-419.161152,-419.160208,-419.204355,31.878,-1791.15541451,-1802.456224091,-1813.125132109,-1662.809116213
gdb_29388,C#CCc1[nH]cc(n1)O,5.91284,0.91677,0.79757,2.4946,73.13,-0.1964,0.0309,0.2272,1344.6925,0.112679,-416.816536,-416.808177,-416.807233,-416.850313,31.104,-1570.005555185,-1578.092263668,-1586.389187666,-1468.0717382071
gdb_67446,CC12C3OC1CC=CC23,2.58285,1.7268,1.62954,1.729,79.78,-0.2153,0.0222,0.2374,965.4174,0.160738,-385.868866,-385.86152,-385.860576,-385.900178,29.932,-1899.7088239291,-1911.986665023,-1922.655573041,-1770.10248756
gdb_109320,CCC1=CCCC1C#N,1.86507,1.60369,0.96673,3.9919,85.59,-0.2505,0.0083,0.2588,1274.5992,0.171779,-366.053928,-366.044796,-366.043852,-366.088366,33.524,-2003.565955992,-2015.6116187561,-2026.873522779,-1869.1836486241
gdb_84431,CC12NC1(C)C(O)C=C2,2.3696,1.68106,1.25489,1.8702,79.66,-0.2263,-0.0057,0.2206,1082.9758,0.170464,-403.139883,-403.130897,-403.129953,-403.172854,35.013,-1920.827639324,-1932.9642908931,-1944.226194916,-1785.268752581
gdb_78255,CC1C2C1N(C)C2C=O,2.67903,1.32868,1.07377,1.5751,80.18,-0.207,-0.0319,0.175,1201.3167,0.169054,-403.098695,-403.089531,-403.088587,-403.132798,33.967,-1894.9817986321,-1907.0067535991,-1918.268657622,-1760.133252077
gdb_131299,c1c(nn(n1)CC#N)O,4.02746,1.02259,0.91767,3.2321,65.23,-0.2519,-0.0249,0.227,1216.4507,0.090788,-448.93225,-448.924587,-448.923643,-448.965664,27.145,-1345.408788923,-1352.153883164,-1359.264815152,-1256.001934112
gdb_29264,Cc1cc([nH]c1)C2CC2,5.26813,0.90832,0.82981,1.6789,89.21,-0.1844,0.0484,0.2328,1451.4911,0.171962,-366.043791,-366.034922,-366.033977,-366.077765,33.576,-1997.204897259,-2009.41559489,-2020.676871404,-1862.531425715
gdb_37317,C1OC=NC2C3OC3C12,3.273,1.73771,1.41344,2.6839,67.7,-0.2469,0.0217,0.2686,911.3193,0.126931,-437.847268,-437.84073,-437.839786,-437.878339,25.804,-1601.218480354,-1611.3364354701,-1620.226355473,-1490.953226383
gdb_20082,CC1C(C)C1N1CC1,3.09716,1.57615,1.28435,0.9936,79.99,-0.2292,0.0849,0.3141,1065.6312,0.188007,-329.083865,-329.07496,-329.074015,-329.117223,33.072,-1925.8571239591,-1938.933156501,-1950.788056529,-1786.5532635041
gdb_48801,O=CC12CC1CC2C#C,2.21222,1.50923,1.13678,3.1925,80.41,-0.2485,-0.024,0.2245,1122.9055,0.134405,-384.641132,-384.632738,-384.631794,-384.67426,31.683,-1757.1463092371,-1766.989415411,-1776.472331419,-1642.0504909841
gdb_113513,CCN1CC11COC1=O,3.56743,1.01246,0.91535,4.9477,73.96,-0.2512,-0.0022,0.249,1327.2119,0.146756,-439.075578,-439.066902,-439.065958,-439.109323,31.665,-1744.1424402301,-1754.6958865921,-1764.771798605,-1622.1841835531
gdb_114639,OCC1CC2OC12CO,2.30162,1.31745,0.97225,0.618,71.28,-0.2558,0.0656,0.3213,1245.2095,0.157818,-460.110979,-460.101673,-460.100729,-460.145547,34.051,-1778.2852049201,-1789.331873356,-1800.000781374,-1650.209990511
gdb_18965,COC1C2C3OC2C13,6.56177,1.4079,1.39792,2.2963,64.41,-0.2314,0.0789,0.3102,920.1917,0.129804,-383.625297,-383.618523,-383.617579,-383.656461,25.657,-1514.381902407,-1524.3517653991,-1533.242312911,-1406.924751211
gdb_11835,OC1CC2(CC2)C1O,3.15712,1.86337,1.53065,2.1145,67.62,-0.2488,0.0642,0.3131,895.8581,0.15343,-384.907664,-384.899789,-384.898844,-384.939585,30.578,-1691.2271162961,-1702.2831973671,-1712.35910938,-1570.874027641
gdb_59422,CC(C)C1CC11COC1,3.30188,0.97588,0.89434,1.9778,85.89,-0.2387,0.0669,0.3056,1430.6633,0.204808,-388.255681,-388.245984,-388.24504,-388.290398,36.461,-2141.753477936,-2156.1102563471,-2169.151148385,-1987.5418861681
gdb_41860,C1CC2OC=NC3C1C23,2.59422,2.16723,1.66171,2.2601,73.77,-0.2374,0.023,0.2604,875.5161,0.152309,-401.961333,-401.954989,-401.954045,-401.99189,26.481,-1809.1285272881,-1821.145952147,-1831.22186416,-1685.425795591
gdb_60727,NC(=N)C(=O)C(O)C=O,2.8448,1.14654,0.93883,4.6456,65.62,-0.2581,-0.0729,0.1853,1227.5883,0.110192,-491.10522,-491.095853,-491.094909,-491.139862,33.328,-1477.805657815,-1485.258582208,-1493.555506206,-1375.902588778
gdb_49348,C1CC(=O)N(C1=O)C=O,2.32203,1.79851,1.02629,4.3962,64.05,-0.2681,-0.0533,0.2147,1069.2001,0.100623,-473.919403,-473.911413,-473.910469,-473.953147,27.893,-1510.15060922,-1517.579688271,-1525.283616264,-1414.677624906
gdb_32803,CCOc1cc[nH]c1C,3.11898,1.06239,0.80443,1.1394,84.41,-0.1743,0.0497,0.2241,1452.1208,0.17038,-403.184354,-403.174577,-403.173633,-403.219777,35.239,-1948.7335920631,-1960.373884013,-1971.635788036,-1814.7133573881
gdb_59737,CC(C)C1COCC1=O,2.48047,1.32908,0.91501,1.7492,78.54,-0.2401,-0.0253,0.2148,1306.3581,0.181538,-424.254516,-424.245147,-424.244203,-424.28884,34.935,-2004.6891971021,-2017.474065468,-2029.3289654961,-1863.3459323971
gdb_38739,C1C2CC3CC1C2C=C3,2.69178,1.96255,1.86092,0.1316,84.87,-0.2335,0.0253,0.2588,900.6906,0.188335,-349.972947,-349.966747,-349.965803,-350.002884,28.093,-2101.353821007,-2116.1285204121,-2127.98342044,-1957.7697216631
gdb_51810,O=COC1OCC2NC12,3.48271,1.22675,1.1175,6.4004,65.36,-0.2544,0.0183,0.2726,1100.7958,0.125129,-475.014866,-475.007193,-475.006249,-475.047729,28.095,-1569.7118809731,-1579.116985865,-1588.006905868,-1460.3150994581
gdb_39344,C1CC23OC2CCC3O1,2.81981,1.79618,1.3232,1.0407,73.84,-0.2472,0.0836,0.3308,996.8814,0.161692,-423.025632,-423.018313,-423.017368,-423.057641,28.759,-1861.40504706,-1873.699203388,-1884.367483897,-1731.980060792
gdb_12941,CC1C2NC(=O)C12O,2.5789,2.19715,1.72161,3.6555,61.54,-0.2362,0.0038,0.24,827.8574,0.117971,-399.784285,-399.77661,-399.775666,-399.815942,28.577,-1465.544131955,-1474.059429085,-1482.356980592,-1364.773716663
gdb_119936,CCOC1C(O)C1C#N,2.42846,1.11996,0.96892,5.077,73.85,-0.2538,0.0262,0.28,1310.1635,0.145519,-439.068073,-439.058374,-439.05743,-439.103396,34.333,-1739.4329851851,-1749.3444898401,-1759.420401853,-1618.46493771
gdb_57876,CN(C)C(=O)N(C)C=N,2.59881,1.22579,0.93018,3.4474,80.67,-0.2394,0.005,0.2444,1317.1173,0.170046,-436.496581,-436.485969,-436.485025,-436.532587,36.685,-1847.107882004,-1858.222948921,-1869.484852944,-1712.837271238
gdb_118664,CCCC(CCC)C=O,2.57902,0.71373,0.5873,2.5797,90.84,-0.2445,-0.0179,0.2266,2014.692,0.225913,-389.518278,-389.50649,-389.505546,-389.55688,40.978,-2306.1928388951,-2321.0146014751,-2335.241485523,-2141.04815782
gdb_36291,N#CCC1C2CCC1O2,3.63629,1.07474,1.06247,3.6312,74.71,-0.2606,0.0306,0.2912,1188.8371,0.14973,-401.942715,-401.935143,-401.934199,-401.975495,29.183,-1797.4455647261,-1808.692408533,-1818.768320546,-1675.1377855361
gdb_976,c1nc(c(o1)N)N,3.76313,3.54653,1.84847,1.5706,52.49,-0.1975,0.0211,0.2186,638.8503,0.092357,-356.716094,-356.709739,-356.708794,-356.746043,23.293,-1166.069226759,-1172.745922519,-1179.264486011,-1086.364916106
gdb_21289,COc1c(c[nH]n1)N,3.3168,1.99498,1.25828,1.6068,64.08,-0.1855,0.0367,0.2223,926.2784,0.120121,-395.982884,-395.974702,-395.973758,-396.015532,28.893,-1429.291682007,-1437.488204565,-1445.785756072,-1328.7829379681
gdb_82972,CC1C2CC3COC1C23,2.52555,1.88406,1.54242,1.5202,80.64,-0.2355,0.077,0.3125,979.6743,0.184996,-387.075514,-387.068025,-387.067081,-387.107316,30.332,-2029.0396838471,-2043.0048966421,-2054.85979667,-1886.3698651161
gdb_81747,CC1C2NC2(C#C)C1C,3.09958,1.24421,1.05239,1.1966,87.6,-0.2213,0.0334,0.2547,1218.7152,0.169474,-365.944375,-365.935102,-365.934158,-365.97784,35.72,-1934.820462515,-1946.77764651,-1958.039550533,-1799.82758889
gdb_26025,c1ccn(c1)CC(=O)N,4.31363,1.01122,0.90918,4.7355,75.43,-0.1979,0.0175,0.2154,1284.5405,0.136963,-418.068635,-418.059903,-418.058958,-418.104462,31.584,-1727.857326662,-1737.487079776,-1746.969368275,-1613.838941362
gdb_1102,CC(C)([NH3+])C([O-])=O,3.31871,2.42975,2.02271,5.0399,56.21,-0.2472,0.0241,0.2713,729.6326,0.13588,-362.957353,-362.949399,-362.948455,-362.989148,29.265,-1477.6512906011,-1486.8794379551,-1495.770612976,-1372.723628184
gdb_114908,OCC1OC2COCC12,2.95173,1.31185,1.20587,2.9373,70.35,-0.2508,0.0659,0.3166,1106.9763,0.161131,-460.141855,-460.133994,-460.13305,-460.174501,30.189,-1797.6601728041,-1809.613591745,-1820.282499763,-1668.378886097
gdb_17513,N#CC12CC3C1N3C2,5.02321,1.78163,1.62536,2.9561,65.61,-0.2624,0.0051,0.2674,788.3729,0.109146,-341.528093,-341.522091,-341.521147,-341.558108,23.536,-1429.528880409,-1438.206074861,-1445.910630363,-1334.61751665
gdb_24696,c1cc2c(nc1)CCN2,3.67895,1.58558,1.13099,2.8174,83.21,-0.1987,-0.012,0.1867,1044.1652,0.141045,-380.942521,-380.935905,-380.934961,-380.973365,26.875,-1785.395509399,-1796.3536990661,-1805.836615074,-1668.506270424
gdb_109501,OCC1C(=O)COC1=O,2.31818,1.60685,0.9866,2.4414,61.64,-0.2695,-0.0579,0.2115,1118.4433,0.112115,-494.952166,-494.94407,-494.943126,-494.985618,29.198,-1542.6380051681,-1550.889121009,-1559.186045007,-1440.348390587
gdb_122289,COCCC12CC(C1)C2,4.68823,0.72467,0.70741,0.9235,87.68,-0.251,0.0905,0.3414,1713.792,0.205897,-388.23293,-388.223647,-388.222703,-388.267855,34.643,-2127.4770206771,-2142.0935878141,-2155.134479852,-1973.395950781
gdb_16363,OC1CC(=O)C11CC1,2.6746,2.24577,1.41693,3.211,66.59,-0.236,-0.0188,0.2172,884.2894,0.129129,-383.731684,-383.723921,-383.722976,-383.763901,28.916,-1581.14070239,-1590.489958981,-1599.379878984,-1474.344318171
gdb_129132,N=C1N=CON=C1C#C,3.16029,1.56531,1.04682,0.8193,73.26,-0.2649,-0.0813,0.1836,1031.7533,0.07729,-431.603618,-431.596313,-431.595369,-431.635824,26.905,-1288.136042493,-1294.217859721,-1300.735795704,-1204.964744615
gdb_18759,OC1CN2CC(O)C12,2.80693,2.46528,1.64367,2.0549,62.91,-0.22,0.0395,0.2595,814.3735,0.143576,-400.938995,-400.931975,-400.93103,-400.970195,27.648,-1562.283429431,-1572.9868504441,-1582.469766452,-1447.855280754
gdb_13847,NC(=O)C1OCC=C1,4.20484,1.67278,1.34753,3.1759,62.65,-0.2279,0.0056,0.2335,899.4856,0.119476,-399.835085,-399.827624,-399.82668,-399.867345,27.273,-1497.421589155,-1506.071173211,-1514.368724718,-1397.02956179
gdb_126015,CC1CNC2=CNN=C12,2.9516,1.63293,1.09953,2.0349,78.45,-0.1868,0.0273,0.2141,1088.3428,0.151522,-398.143429,-398.135785,-398.13484,-398.175367,29.918,-1762.5202963131,-1773.7213319631,-1783.796616467,-1639.323964379
gdb_22183,C#CCC(=NO)CC#C,1.68797,1.36649,0.86435,0.2283,79.37,-0.2563,-0.0044,0.2519,1338.773,0.119897,-400.636367,-400.626407,-400.625463,-400.672515,35.805,-1605.552057508,-1613.523304335,-1622.413224338,-1498.728690402
gdb_22309,CN1CC=CC(=NO)C1,3.37102,1.12263,0.87285,1.2985,85.26,-0.2168,-0.0295,0.1874,1325.0161,0.159688,-419.168755,-419.160166,-419.159222,-419.201737,32.931,-1790.340907828,-1801.8375002171,-1812.506408235,-1661.166297651
gdb_108172,COC12CC=CC1C2C,2.46574,1.47831,1.23202,1.1367,83.36,-0.2252,0.0199,0.2451,1141.2348,0.181854,-387.078161,-387.069183,-387.068239,-387.111452,34.435,-2030.7007001701,-2043.731552064,-2055.586452092,-1888.9652423401
gdb_15303,O=CCC1CC1C#C,4.26228,1.09203,0.93998,2.5443,72.69,-0.2451,-0.0232,0.2219,1198.6251,0.127914,-346.566012,-346.557561,-346.556616,-346.599811,30.183,-1613.855884105,-1622.7740420131,-1631.663962016,-1508.308242796
gdb_75086,CC1=CCC(=O)C2OC12,3.03267,1.40723,1.11311,2.9429,74.62,-0.2392,-0.0321,0.2071,1109.6097,0.135572,-421.841752,-421.83381,-421.832866,-421.874252,30.24,-1746.3613120541,-1756.4874247871,-1765.9703407951,-1630.6153944771
gdb_66647,CC12C3C4CCC(C14)N23,3.94549,1.54794,1.4186,1.6448,81.36,-0.2238,0.0897,0.3135,998.0801,0.173702,-365.971847,-365.964783,-365.963839,-366.002913,29.201,-1952.0593897631,-1965.4027411391,-1976.664645162,-1815.5611220471
gdb_121348,CC1OCCC1CCO,3.08019,0.88039,0.73971,2.2999,81.78,-0.239,0.0766,0.3156,1580.2805,0.205712,-425.431135,-425.42107,-425.420126,-425.46682,36.737,-2115.1765892591,-2129.301816849,-2142.342708887,-1961.3164025311
gdb_43419,C1CC=CC(=O)C=CC1,2.26551,1.5836,1.04155,3.9582,85.71,-0.2386,-0.057,0.1816,1173.572,0.160833,-385.908988,-385.900752,-385.899808,-385.942438,31.27,-1924.8857400271,-1936.605098111,-1947.274006129,-1796.6210179
gdb_87317,CC1CC1(CC#N)C=O,2.08672,1.30121,0.93595,4.4861,77.61,-0.2641,-0.0383,0.2258,1282.2844,0.145489,-401.967275,-401.957704,-401.95676,-402.002387,33.987,-1812.857185766,-1822.8496390821,-1832.925551095,-1692.0127575641
gdb_95841,CC1CC(OCO1)C#N,2.61617,1.33667,1.11188,2.8921,71.6,-0.2784,0.0128,0.2912,1149.4064,0.148484,-439.103789,-439.095454,-439.094509,-439.136737,31.295,-1761.8450966291,-1772.6125235601,-1782.6878080641,-1639.386715279
gdb_67453,CC12C3CC1OCC2O3,2.21373,1.90088,1.84165,2.0911,73.9,-0.2424,0.0698,0.3121,928.1126,0.160363,-423.003871,-422.996424,-422.995479,-423.035603,29.467,-1847.7498237111,-1859.9636588871,-1870.631939396,-1718.15101745
gdb_15182,CCCCCC1CO1,8.34557,0.62234,0.60841,1.6737,79.75,-0.2618,0.0915,0.3532,1893.2141,0.198936,-350.193815,-350.184084,-350.18314,-350.22952,34.226,-2006.78005709,-2020.2263199421,-2032.674843484,-1862.315562619
gdb_126036,CC1COC2=NNN=C12,3.08267,1.65284,1.13384,2.0988,70.02,-0.2247,-0.0045,0.2202,1036.9577,0.127249,-434.061825,-434.054387,-434.053443,-434.094056,27.772,-1574.979819028,-1584.532388535,-1593.422308538,-1465.082285331
gdb_65657,CC1(CC2COC2)CO1,3.83226,0.90039,0.80596,2.1727,78.2,-0.2447,0.0686,0.3132,1460.2809,0.181348,-424.184223,-424.174889,-424.173945,-424.219361,34.015,-1960.579706965,-1973.3865381461,-1985.241438174,-1819.747234586
gdb_16073,COC12CCC1C2C,2.97768,1.79862,1.44479,0.9689,75.16,-0.2357,0.0884,0.3241,979.3187,0.176426,-348.965986,-348.957538,-348.956593,-348.998667,31.758,-1864.157929043,-1876.632180454,-1887.894084477,-1731.166809128
gdb_22531,CC1(CC1)C(=NO)CO,2.13607,1.31228,1.02709,2.1301,77.74,-0.2495,0.0024,0.2519,1260.1305,0.168285,-440.226581,-440.216456,-440.215512,-440.26157,37.349,-1838.5555618431,-1849.9768531521,-1861.238757175,-1704.0069645901
gdb_66591,OC12C3C1C1C3CCC21,2.90075,1.86406,1.57417,1.3003,76.74,-0.2316,0.0717,0.3033,920.9278,0.161677,-385.848287,-385.841452,-385.840508,-385.879085,28.912,-1886.7953162181,-1899.393814411,-1910.062722429,-1756.866440223
gdb_42654,O=C1C2N3CC1C23C#N,3.24408,1.43684,1.23094,2.9801,68.48,-0.2655,-0.0422,0.2234,982.8449,0.090024,-415.559675,-415.552932,-415.551988,-415.591101,25.581,-1409.1655858501,-1416.4892433891,-1423.600175377,-1319.127456985
gdb_17790,OCCC1C2CC1C2,5.72527,1.02541,1.00828,1.3187,75.79,-0.2625,0.0809,0.3433,1228.9303,0.17823,-348.944228,-348.936369,-348.935425,-348.976989,29.853,-1850.504588221,-1863.348442433,-1874.610973965,-1717.5636690261
gdb_7469,CC1(CCC1)CC#N,3.58789,1.42377,1.2899,3.9637,74.99,-0.3034,0.0314,0.3349,1028.48,0.165375,-327.941853,-327.933488,-327.932544,-327.974601,31.296,-1837.085935765,-1848.7237176791,-1859.393253206,-1710.7702565921
gdb_127915,CN=c1[nH]c(no1)CO,4.90235,0.91338,0.7978,2.7125,70.64,-0.2179,-0.0052,0.2126,1408.1948,0.123589,-471.185718,-471.176588,-471.175644,-471.220619,31.772,-1516.047938802,-1524.538135572,-1533.428055575,-1407.569830463
gdb_1927,OC12CC(C1)CC2,4.46944,2.76362,2.38599,1.3359,63.15,-0.251,0.0769,0.3279,643.4104,0.150699,-309.712046,-309.706065,-309.705121,-309.741282,24.716,-1608.998964445,-1620.354994818,-1629.839165844,-1496.344156202
gdb_71044,CC12CC3=CC4C(C14)C23,3.04614,2.10498,1.632,1.5021,84.34,-0.1925,-0.0171,0.1754,884.6894,0.160578,-348.65799,-348.651318,-348.650374,-348.68833,28.981,-1904.058088808,-1916.7594984771,-1927.428406495,-1774.0978373631
gdb_41006,C1CC23C1CN1C2CC31,3.05878,1.93561,1.45639,1.5666,83.06,-0.2267,0.0857,0.3125,948.3196,0.17411,-365.916929,-365.910437,-365.909493,-365.947324,28.225,-1917.597850501,-1931.3001370251,-1942.562041048,-1780.678524246
gdb_88674,CC1(C)NC1C1CC1O,3.05954,0.96324,0.87643,2.111,83.77,-0.2295,0.0793,0.3088,1446.9627,0.19247,-404.310097,-404.300071,-404.299127,-404.345167,37.874,-2027.295836336,-2040.5569840331,-2053.004880066,-1879.683129212
gdb_84324,CC1C=CC(=O)CC1=O,2.5706,1.43158,1.06384,3.9027,76.69,-0.2476,-0.0627,0.185,1138.7236,0.135554,-421.883881,-421.875555,-421.874611,-421.917241,30.94,-1772.797638715,-1782.6827879921,-1792.1657040001,-1657.591378878
gdb_129276,N=C1ON=C2C=CCN12,3.45176,1.74398,1.16705,4.5575,71.61,-0.219,-0.0523,0.1666,966.7595,0.103558,-432.86723,-432.860658,-432.859713,-432.89835,25.423,-1453.212325087,-1461.5312119,-1469.234512384,-1355.988590663
gdb_130683,c12c(nn[nH]1)oc(=O)[nH]2,5.53112,1.37055,1.09839,5.9918,58.43,-0.2335,-0.0217,0.2118,960.5491,0.068322,-484.871475,-484.865051,-484.864107,-484.902497,23.755,-1170.938696599,-1176.683541494,-1182.608481472,-1093.14577836
gdb_78268,CC1C2C3C(N3C)C12C,2.4456,1.46506,1.15559,1.3892,88.03,-0.194,0.0751,0.269,1204.3797,0.192277,-367.12239,-367.113064,-367.11212,-367.155694,36.267,-2046.183857236,-2059.8848887421,-2072.332784775,-1897.71899289
gdb_57566,CC(C)(CCNC=O)O,3.18962,0.74649,0.71199,3.2267,80.01,-0.2449,0.0361,0.281,1688.8932,0.191501,-441.520322,-441.509215,-441.508271,-441.557736,39.92,-2022.5380630981,-2035.120246057,-2047.56814209,-1876.140213398
gdb_87934,CN1CC11COC(=O)C1,3.50199,1.13648,1.06413,4.6618,72.8,-0.2431,0.0132,0.2563,1188.6199,0.147618,-439.097706,-439.089504,-439.08856,-439.130739,30.962,-1758.0279593821,-1768.87884501,-1778.954757023,-1635.622916297
gdb_47859,C1CNC(=O)OC=NC1,2.63631,1.64987,1.11125,3.911,69.75,-0.2612,-0.008,0.2532,1067.6205,0.138052,-455.180402,-455.172467,-455.171523,-455.21321,29.784,-1661.3162723021,-1671.44552258,-1680.928438588,-1545.1474136591
gdb_13612,COC(=O)N1CC1C,4.10177,1.44172,1.22368,2.2779,66.25,-0.2533,0.0371,0.2904,1033.1184,0.14081,-401.01219,-401.003414,-401.00247,-401.045976,30.336,-1608.213950686,-1617.8154658951,-1627.299009412,-1495.408540283
gdb_14842,CCC1OCC1C#N,3.03188,1.61655,1.16789,2.7858,68.62,-0.2676,0.0167,0.2843,1037.8116,0.141952,-363.862718,-363.854403,-363.853459,-363.896289,29.2,-1651.094778201,-1660.986202568,-1670.469746085,-1538.410477035
gdb_3214,CC1C(O)C2CN12,3.40809,3.21879,2.20192,1.8961,59.79,-0.2297,0.0626,0.2923,661.4908,0.136937,-325.725274,-325.718383,-325.717439,-325.755702,26.024,-1468.6954821531,-1478.5912990831,-1487.482474104,-1363.166038605
gdb_41178,C1CC23CC(CC=C2)C13,2.88567,1.72759,1.56318,0.2507,88.48,-0.215,0.021,0.2359,978.4547,0.185591,-349.875363,-349.868534,-349.86759,-349.905916,30.039,-2040.118982751,-2054.4989789951,-2066.353879023,-1896.9214289511
gdb_123555,C1C2CC3=C(C=NO3)C12,3.97069,1.54792,1.21985,3.5765,73.66,-0.2324,-0.0075,0.225,985.9469,0.127659,-400.732375,-400.726116,-400.725172,-400.762907,25.586,-1665.7979415801,-1676.0915992161,-1684.981519219,-1555.4504839301
gdb_53583,CC#CCC1OC1(C)C,4.55692,0.64861,0.61383,1.6155,89.09,-0.2418,0.059,0.3008,1918.161,0.178393,-387.06133,-387.050195,-387.049251,-387.099665,38.689,-2020.139096191,-2031.816411172,-2043.6713112,-1881.5687937571
gdb_50525,O=CC1OCC11COC1,2.88064,1.31116,1.08083,2.2497,68.35,-0.2519,-0.04,0.2119,1125.5409,0.134291,-458.912441,-458.904005,-458.903061,-458.947046,29.467,-1654.0434429921,-1663.85893877,-1673.341854778,-1539.362408188
gdb_82894,CN1C2CC3OC2C13C,2.62023,1.92025,1.46442,1.2142,77.86,-0.2117,0.0784,0.2901,976.7303,0.171699,-403.089085,-403.081464,-403.08052,-403.120523,31.232,-1888.951437142,-1901.944638496,-1913.206542519,-1752.430579102
gdb_123244,OCCOCCOC=N,2.44787,0.80954,0.68241,2.6174,74.64,-0.2603,0.0271,0.2874,1684.0347,0.169108,-477.398519,-477.38809,-477.387146,-477.436064,35.728,-1809.7723515221,-1821.002252586,-1832.264156609,-1676.571643601
gdb_23764,c1cc(c(=O)[nH]c1)F,3.31075,2.32973,1.36747,4.8183,60.54,-0.219,-0.0395,0.1795,803.179,0.085572,-422.690097,-422.684041,-422.683096,-422.72031,23.222,-1310.223104275,-1317.088680244,-1323.606616227,-1228.690232396
gdb_36718,C#CCOC1CCC=C1,5.41479,0.75042,0.69968,1.3691,84.8,-0.247,0.0139,0.2609,1617.5463,0.158067,-385.851265,-385.842176,-385.841231,-385.886266,33.175,-1888.6640380201,-1899.848130927,-1910.516411436,-1761.372582352
gdb_80808,CN1C2CC1(C#C)C2O,2.19849,1.48199,1.43384,1.8534,80.61,-0.2047,0.0281,0.2328,1061.1619,0.14539,-401.826516,-401.817647,-401.816703,-401.859639,34.102,-1724.5296464351,-1734.9626110691,-1745.038523082,-1602.4371028321
gdb_64271,CC1(C)CCC2CC2O1,2.714,1.43481,1.27949,1.3206,84.69,-0.2335,0.0775,0.311,1141.0338,0.20604,-388.294477,-388.28559,-388.284646,-388.327231,35.89,-2166.0983171,-2180.9633778011,-2194.004269839,-2010.6549251651
gdb_85316,CC1NC(=O)C2OCC12,2.34853,1.78702,1.17024,5.2268,71.64,-0.2302,0.0122,0.2424,1064.3143,0.149382,-439.107061,-439.099143,-439.098199,-439.13974,30.021,-1763.898306077,-1774.927404261,-1785.0033162741,-1641.271124806
gdb_124381,CC(=O)Oc1cc[nH]n1,5.01567,1.03632,0.86345,1.6548,68.9,-0.2393,0.0007,0.2401,1276.237,0.11301,-453.997787,-453.989548,-453.988603,-454.032215,29.088,-1547.0663361811,-1555.227718235,-1563.524014724,-1445.28500389
gdb_45897,C1C=CCC(=O)NC=C1,2.63952,1.53796,1.0644,2.8939,81.03,-0.2195,-0.0085,0.2111,1124.0801,0.150266,-401.982876,-401.974936,-401.973992,-402.015649,30.563,-1822.646953675,-1833.6628741701,-1843.738786183,-1700.334781922
gdb_34428,C#CC12COC3C1CC23,3.0616,1.72451,1.27985,1.1342,78.26,-0.2428,0.0369,0.2797,980.0808,0.136835,-384.610729,-384.603737,-384.602792,-384.641859,28.68,-1738.06815311,-1748.7910269021,-1758.273315401,-1621.7185718751
gdb_21660,c1c(c(n[nH]1)N)C=O,3.54956,1.87059,1.22674,2.8839,63.5,-0.2243,-0.0378,0.1866,899.5038,0.097697,-394.814647,-394.80765,-394.806706,-394.845823,25.75,-1324.064070288,-1331.227085523,-1338.33864502,-1236.002594773
gdb_82752,CC1C2CC3N2CC13C,2.21464,2.06451,1.50033,1.725,84.68,-0.2203,0.0807,0.301,1010.3649,0.196087,-367.168025,-367.160137,-367.159192,-367.199717,32.589,-2074.820230451,-2089.4236198991,-2101.870888423,-1925.3438215971
gdb_99873,CNC(C)(C#N)C(C)C,1.96005,1.41128,1.04091,3.0959,86.14,-0.244,0.038,0.2819,1303.5704,0.203914,-384.484556,-384.47344,-384.472496,-384.520019,41.009,-2124.499490472,-2137.965206103,-2151.006098141,-1970.395830252
gdb_20037,OCC1OC1C1CN1,4.37171,1.29333,1.17003,2.0307,64.15,-0.2504,0.0637,0.3141,1050.9724,0.142378,-400.937147,-400.92913,-400.928186,-400.970111,29.042,-1561.123792799,-1571.201587339,-1580.685130856,-1447.802569998
gdb_91504,OC1CC2OC11CNC21,2.67406,1.83984,1.52051,2.4691,72.03,-0.2414,0.03,0.2714,929.9164,0.149201,-438.946395,-438.939436,-438.938491,-438.977326,29.241,-1663.0789450831,-1674.709824398,-1684.785108902,-1539.35487808
gdb_74496,CC1=CC2(CC2C1)C#C,3.39597,1.17576,0.99774,1.232,89.65,-0.2186,0.0178,0.2364,1249.4712,0.158419,-348.730407,-348.721848,-348.720904,-348.763128,33.728,-1949.5004080611,-1961.0177082471,-1971.686616265,-1821.0342555451
gdb_97993,CCC#CCCNC=O,5.72149,0.47967,0.46233,3.6377,86.91,-0.2422,0.0272,0.2694,2377.7193,0.169428,-403.156645,-403.145724,-403.14478,-403.195681,36.795,-1931.3459451821,-1942.268366836,-1953.530270859,-1799.5929005241
gdb_8479,CC12CC1(C)C(O)C2,2.76649,1.91199,1.53944,1.6654,75.41,-0.2407,0.0732,0.3139,946.9565,0.175768,-348.985369,-348.976724,-348.97578,-349.017766,33.234,-1876.32093599,-1888.6715681281,-1899.93409966,-1743.1516035191
gdb_23548,CNC1C2NC2C1=NO,2.07692,1.56394,0.98266,2.4416,77.28,-0.2143,0.0052,0.2195,1213.1531,0.14728,-435.152225,-435.143366,-435.142421,-435.186032,32.939,-1631.364012714,-1641.8019974201,-1651.877281924,-1509.084471429
gdb_22972,[O-]N=C(C#N)C1C[NH2+]C1,2.76481,1.21573,0.96662,7.2607,76.64,-0.2352,-0.0716,0.1637,1209.7813,0.125855,-433.989832,-433.981707,-433.980763,-434.023133,29.411,-1529.803563591,-1538.925034415,-1547.814954418,-1420.577464524
gdb_127174,CN(C=O)c1ccn[nH]1,4.31327,1.06089,0.88698,1.4288,74.02,-0.2283,-0.0061,0.2222,1251.7644,0.125947,-434.105026,-434.096697,-434.095753,-434.139004,29.673,-1602.0888353371,-1611.082294325,-1619.972214328,-1493.287559863
gdb_8886,CCC(O)C(=O)NC,3.68858,1.19691,0.97408,4.0418,69.5,-0.2539,0.023,0.2769,1243.2594,0.163929,-402.239166,-402.229325,-402.228381,-402.2745,34.215,-1750.3008135561,-1761.011137168,-1771.680672695,-1625.095825313
gdb_101710,CC(CO)OC1CC1O,2.86125,0.97452,0.89631,2.3689,75.42,-0.2344,0.0621,0.2965,1405.7184,0.179968,-461.326157,-461.315994,-461.31505,-461.362142,37.539,-1912.9687166081,-1925.254715319,-1937.109615347,-1772.41172068
gdb_57544,CC(C)(CCC1CC1)O,3.4483,0.72192,0.7017,1.448,89.67,-0.2592,0.0662,0.3254,1789.4362,0.226433,-389.48893,-389.477923,-389.476979,-389.525342,41.402,-2287.776704763,-2303.088551872,-2317.31543592,-2121.257778978
gdb_31449,CCc1cc(c[nH]1)C#N,5.18311,0.84843,0.77253,6.7179,84.03,-0.2254,-0.0035,0.2219,1466.5288,0.137746,-380.93929,-380.930743,-380.929798,-380.973174,31.329,-1783.3680278201,-1793.1144976081,-1802.596786107,-1668.3864162051
gdb_63403,CC1(O)CC(C1)N1CC1,4.06174,0.86218,0.8586,2.1297,83.9,-0.2299,0.0729,0.3028,1475.0403,0.19273,-404.3083,-404.298909,-404.297965,-404.342425,36.338,-2026.168202663,-2039.827818575,-2052.275714608,-1877.962499534
gdb_82952,OC1C2OC3CC3C12O,2.24507,1.891,1.5194,1.0666,66.41,-0.2297,0.0675,0.2972,941.6441,0.135568,-458.903568,-458.895929,-458.894985,-458.935152,30.835,-1648.4755556351,-1658.791176086,-1668.274092094,-1531.8988161421
gdb_50105,O=CC1CC1NCC#N,2.75446,0.88262,0.723,4.9155,75.2,-0.2497,-0.0281,0.2216,1514.5356,0.135005,-417.999431,-417.990258,-417.989314,-418.034736,32.214,-1684.4311938261,-1693.7842154711,-1703.267131479,-1570.085248828
gdb_26003,CC(=O)Nc1cc[nH]c1,4.92014,0.96867,0.8134,2.5191,78.55,-0.1908,0.0247,0.2155,1372.3928,0.137068,-418.079728,-418.071005,-418.070061,-418.114371,31.88,-1734.818283999,-1744.453684694,-1753.936600702,-1620.0569280431
gdb_30947,CCc1c(oc(=O)[nH]1)N,2.43455,1.33071,0.91088,4.2606,71.92,-0.2067,0.0304,0.2371,1268.5053,0.136232,-455.207592,-455.198517,-455.197573,-455.241657,33.021,-1678.378242012,-1687.79213203,-1697.275048038,-1562.998162182
gdb_72015,OC12CC3OC1C(=O)C23,2.62251,1.98197,1.48169,3.5451,64.46,-0.2279,-0.0209,0.207,885.296,0.112695,-457.718339,-457.711513,-457.710569,-457.749352,27.404,-1532.5853109881,-1541.6339907681,-1549.9309147661,-1429.021225628
gdb_117942,CCCC(O)C(=O)NC,2.8228,0.79723,0.66939,3.9805,80.82,-0.2535,0.0233,0.2768,1765.9514,0.192318,-441.527671,-441.516474,-441.51553,-441.565194,39.078,-2027.1496267391,-2039.6753338881,-2052.1232299211,-1880.82017552
gdb_2681,COCC#CCO,12.89712,0.811,0.806,1.3425,63.98,-0.2508,0.0307,0.2814,1406.0669,0.122265,-345.595021,-345.586164,-345.585219,-345.629545,28.664,-1399.231490871,-1407.005072363,-1415.30262387,-1303.00988832
gdb_115888,COC1OCC2CC12C,2.45114,1.51038,1.12998,1.2351,79.06,-0.2546,0.0901,0.3447,1175.7763,0.182096,-424.220055,-424.210929,-424.209985,-424.253844,34.121,-1983.0646094531,-1996.001962506,-2007.856862534,-1841.385627433
gdb_40097,C1CC11OC2COCC12,3.70508,1.32821,1.14733,1.4804,74.69,-0.2351,0.0711,0.3062,1104.5113,0.160498,-422.990449,-422.982915,-422.981971,-423.022741,29.562,-1839.3273979131,-1851.486639806,-1862.155547824,-1710.079996692
gdb_12458,C1COC(=O)NC=N1,3.825,2.01476,1.39522,2.3958,60.38,-0.2584,-0.0129,0.2455,836.5582,0.11005,-415.90289,-415.896256,-415.895311,-415.934029,24.436,-1391.365665556,-1399.645019302,-1407.348947295,-1296.647574569
gdb_55125,CC12CC1OC2C(N)=O,2.70403,1.36435,1.16091,5.0689,71.76,-0.2393,0.0147,0.254,1122.0149,0.146421,-439.071171,-439.062244,-439.0613,-439.105185,33.382,-1741.3770080671,-1751.7729496701,-1761.8488616831,-1619.5875513111
gdb_92981,OC1CC=CC1C1CC1,3.09816,1.19182,0.97723,1.3678,84.05,-0.245,0.0179,0.263,1275.6669,0.183443,-387.083878,-387.075347,-387.074403,-387.117229,33.459,-2034.2881691231,-2047.5995175401,-2059.454417568,-1892.590361833
gdb_27703,Cc1[nH]c(c(n1)O)C#N,2.94812,1.30186,0.9082,5.4761,74.62,-0.2227,-0.0214,0.2012,1203.2805,0.102053,-432.936826,-432.928475,-432.927531,-432.97079,29.735,-1496.884441451,-1504.086989753,-1511.790917746,-1401.445342623
gdb_111805,CCC1C2COC1OC2,2.8972,1.33274,1.27201,2.5011,76.72,-0.247,0.0831,0.3301,1132.2084,0.184874,-424.237436,-424.229464,-424.228519,-424.270081,31.264,-1993.9713433821,-2007.6328418211,-2019.4871143401,-1851.5744910661
gdb_132335,c1c(nc(oc1=O)O)F,2.08638,1.86495,0.98473,3.0634,56.96,-0.2603,-0.056,0.2043,1041.2752,0.065709,-533.864147,-533.857368,-533.856423,-533.895695,25.219,-1242.5839091651,-1248.106615874,-1254.030928343,-1165.6205578241
gdb_52983,CC#CC12CC=CC1N2,4.35586,0.92145,0.84819,1.5726,87.5,-0.223,0.0032,0.2263,1419.5965,0.147875,-364.773503,-364.764899,-364.763955,-364.808015,31.809,-1827.9393645811,-1838.5392466091,-1848.615158622,-1706.9744546511
gdb_50200,O=CC1NC2C1NC2=O,3.00042,1.40264,1.20217,4.5901,65.19,-0.2371,-0.0397,0.1974,1028.108,0.112675,-453.9299,-453.922208,-453.921263,-453.96278,28.276,-1504.466632698,-1512.9712621751,-1521.267558664,-1401.713916475
gdb_41949,C1CC2CCOC(C1)O2,2.25497,1.9339,1.58174,2.0367,76.1,-0.2453,0.0725,0.3178,979.1017,0.187341,-424.247627,-424.240464,-424.23952,-424.278871,29.81,-2000.3662876011,-2014.535440821,-2026.3903408491,-1857.090295176
gdb_127219,Cn1cc(c(n1)N)C#C,3.2161,1.25157,0.9069,1.7288,84.22,-0.1969,0.0082,0.2051,1244.2098,0.124536,-396.925031,-396.916093,-396.915149,-396.958789,32.91,-1625.816205645,-1634.4281391611,-1643.318059164,-1517.1329018631
gdb_16914,OC1CCC2OC2C1,3.69904,1.78344,1.38227,2.5348,66.75,-0.2603,0.0741,0.3345,913.2889,0.155459,-384.937954,-384.930784,-384.929839,-384.96913,28.236,-1710.234363906,-1721.732838822,-1731.808750835,-1589.413781046
gdb_108466,CC1CC2OCC12CO,2.29792,1.42725,1.18712,2.0665,77.6,-0.2406,0.0654,0.3061,1165.4114,0.181973,-424.187977,-424.178848,-424.177904,-424.222059,34.453,-1962.9353757511,-1975.8708462771,-1987.7257463051,-1821.440253868
gdb_12950,NC12C(O)C1NC2=O,2.62262,2.26734,1.76848,3.634,58.14,-0.2241,0.0062,0.2303,793.2584,0.107507,-415.831682,-415.824289,-415.823345,-415.862976,27.899,-1346.682004684,-1354.485079099,-1362.189634601,-1252.061177592
gdb_75201,CC1=CCC2(O)CC12C,2.47887,1.60089,1.18087,1.1327,84.46,-0.217,0.0291,0.2461,1133.1894,0.181207,-387.099199,-387.089957,-387.089013,-387.132232,36.195,-2043.902234512,-2056.7674240301,-2068.622324058,-1902.00487936
gdb_51070,O=CNC12C3CC1CC23,3.51242,1.35522,1.20218,3.3455,76.88,-0.2404,0.0209,0.2613,1070.8094,0.149156,-401.92038,-401.912801,-401.911857,-401.953004,29.322,-1783.430151211,-1794.6726024551,-1804.748514468,-1661.024480617
gdb_95997,OC1C[NH2+]CC1C([O-])=O,2.44015,1.56099,1.27475,6.0142,67.23,-0.2584,0.0153,0.2736,1041.2915,0.150244,-476.255551,-476.247642,-476.246698,-476.288143,30.484,-1720.4012647241,-1731.4353829801,-1741.511294993,-1597.4634664981
gdb_6154,CC1(C)CC(CO)O1,3.98176,1.26144,1.2297,2.6864,71.15,-0.2448,0.0743,0.3191,1102.0012,0.175381,-386.134619,-386.125617,-386.124673,-386.168237,33.503,-1833.3008014771,-1845.4267853931,-1856.689316925,-1700.641633823
gdb_52626,CC#CC(C)(C)OC=N,2.79138,0.83614,0.7526,3.6518,87.52,-0.2517,0.0273,0.279,1629.4275,0.166586,-403.124974,-403.113737,-403.112793,-403.162919,38.89,-1911.4721076431,-1922.1962364531,-1933.458140476,-1779.0344506661
gdb_52026,O=CCCC(C=O)C#C,2.56986,0.81904,0.64814,3.0145,76.87,-0.2556,-0.0462,0.2094,1642.446,0.131097,-421.805775,-421.795514,-421.79457,-421.843002,34.636,-1723.7854207611,-1732.4563401231,-1741.939256131,-1611.005738227
gdb_119253,C1CC1(CCO)NC=O,2.03038,1.16193,0.87964,2.7756,75.72,-0.2498,0.0243,0.2741,1382.3618,0.169669,-440.289625,-440.279654,-440.27871,-440.3253,35.96,-1878.1162392391,-1889.6341669341,-1900.896070957,-1743.9981131601
gdb_133315,c1(c(nnoc1=O)N)F,2.40026,1.92778,1.0695,5.5671,59.68,-0.2542,-0.0947,0.1596,978.8613,0.063896,-529.940511,-529.933029,-529.932085,-529.972534,27.418,-1129.6278966021,-1134.7088369751,-1140.6337769531,-1052.60242187
gdb_51155,O=CNC12CC1NC2=O,3.17097,1.26243,1.06408,3.7142,67.85,-0.2412,-0.003,0.2382,1112.1954,0.113033,-453.953676,-453.945785,-453.944841,-453.98682,29.079,-1519.386286682,-1527.766041868,-1536.062965866,-1416.799232835
gdb_122465,CCOCC1NC1C#C,3.86352,0.69977,0.62581,1.3107,83.65,-0.2481,0.0346,0.2827,1814.6659,0.168405,-403.076234,-403.06604,-403.065096,-403.112556,36.251,-1880.8873189831,-1892.26593968,-1903.527843703,-1747.431214899
gdb_63525,CC1(O)CC11CC(=N)O1,3.46788,1.12193,1.03446,3.955,75.18,-0.2462,0.0291,0.2753,1216.7638,0.145312,-439.063599,-439.054719,-439.053775,-439.096889,33.908,-1736.6255099191,-1747.050944445,-1757.126856458,-1614.381736647
gdb_80206,CN1C2CC(=O)C12C#N,2.21929,1.62912,1.2355,5.474,72.51,-0.2586,-0.0483,0.2103,1044.5948,0.111463,-416.783252,-416.775067,-416.774123,-416.816169,29.897,-1549.119545629,-1557.315440678,-1565.612364676,-1446.646070911
gdb_95894,CC1OCCC(C=O)=C1,3.16607,1.10949,0.86862,2.7529,81.75,-0.251,-0.0557,0.1953,1330.7939,0.159009,-423.056157,-423.047521,-423.046577,-423.08962,32.246,-1880.5597592851,-1892.0274862601,-1902.696394278,-1752.0471711031
gdb_129696,NC1=C(NN=N1)C1CN1,3.04137,1.40541,1.02192,2.9121,71.74,-0.2164,-0.0063,0.21,1120.6087,0.127516,-430.212392,-430.204511,-430.203567,-430.245375,29.294,-1508.586856792,-1517.860812303,-1526.750732306,-1398.801019697
gdb_18530,COCC1OC2CC12,5.40153,1.15237,1.07143,1.2202,68.22,-0.2357,0.0712,0.3069,1148.5804,0.15289,-384.877095,-384.869092,-384.868147,-384.910153,29.011,-1672.044793675,-1683.0205535941,-1693.096465607,-1552.405182753
gdb_100342,C(C#N)C(CO)(CO)O,2.53217,1.15532,0.96676,5.6343,68.08,-0.2742,0.0361,0.3103,1249.5449,0.144838,-476.223466,-476.212986,-476.212042,-476.259086,37.147,-1700.2676384591,-1709.688431076,-1719.764343089,-1579.2299374851
gdb_104363,CCC1(C)COCC1=O,2.14141,1.46292,1.29443,1.6914,77.87,-0.238,-0.0238,0.2143,1145.2322,0.181282,-424.255509,-424.245978,-424.245034,-424.289629,35.465,-2005.3123135391,-2017.995525447,-2029.850425475,-1863.841036998
gdb_28334,c1c(cn2c1OCC2)O,4.82094,1.22511,0.99336,2.171,71.96,-0.1719,0.0548,0.2266,1134.2374,0.126296,-437.905065,-437.897502,-437.896558,-437.937037,28.855,-1637.486618027,-1646.961376418,-1655.851296421,-1527.786749665
gdb_66907,CC12C3CC(=CC1=O)N23,2.81155,2.00828,1.36336,3.6195,77.11,-0.2427,-0.073,0.1697,928.942,0.124147,-400.678879,-400.67167,-400.670726,-400.710301,28.299,-1632.2287201161,-1641.9262442021,-1650.816164205,-1522.4397454761
gdb_43129,O=C1C2CCC(O2)C1=O,2.49641,1.89947,1.42545,4.0985,64.58,-0.2289,-0.0908,0.1381,921.3737,0.113943,-457.789817,-457.782872,-457.781928,-457.821392,26.612,-1577.4383992901,-1586.412405499,-1594.709329497,-1474.226973988
gdb_9667,COC1CC1(C)C=O,3.15394,1.44229,1.32726,2.5769,70.42,-0.2412,-0.0193,0.2219,1025.9922,0.150897,-384.931612,-384.922579,-384.921635,-384.965118,32.111,-1706.254701828,-1716.584127477,-1726.660666999,-1586.896214938
gdb_111813,OCC1C2COC1OC2,2.94625,1.33774,1.28584,1.9249,69.39,-0.2533,0.0666,0.3199,1073.5409,0.161544,-460.157625,-460.149877,-460.148933,-460.190156,29.995,-1807.5559897341,-1819.5803171921,-1830.2492252101,-1678.2025394921
gdb_97022,CN=C1NC=CC11CO1,2.52449,1.64591,1.07442,3.5487,78.85,-0.2078,-0.0188,0.189,1117.4348,0.135432,-417.994003,-417.985535,-417.984591,-418.027125,31.421,-1681.025074974,-1690.8204904641,-1700.303406472,-1565.309277829
gdb_54698,CC(=O)C1C2CC3C2N13,3.49965,1.3704,1.30677,3.5593,74.69,-0.238,-0.0174,0.2206,1045.1224,0.147301,-401.893824,-401.885939,-401.884995,-401.926922,29.815,-1766.7660222071,-1777.816455697,-1787.89236771,-1644.657790879
gdb_63616,CC1(C)CC1C(=O)C=O,2.57913,1.12991,0.95767,1.904,79.3,-0.2458,-0.0899,0.1559,1308.6144,0.156141,-423.046259,-423.036548,-423.035604,-423.081013,35.286,-1874.3486752031,-1885.1418300031,-1895.810738021,-1746.6462011401
gdb_37508,C1C2C3C1C1CC3CC21,3.11132,2.09254,1.84007,0.0993,83.6,-0.274,0.0988,0.3728,865.2715,0.188984,-349.959308,-349.953714,-349.95277,-349.988757,26.277,-2092.7952257561,-2107.9501956151,-2119.805095643,-1948.9049020201
gdb_57923,CC(C)C(=N)OC(N)=O,3.29465,0.96361,0.80422,4.3241,73.69,-0.2593,0.0085,0.2678,1456.1025,0.157208,-456.406994,-456.396532,-456.395588,-456.443389,36.969,-1803.1621717161,-1813.482812239,-1824.151720257,-1675.8732260841
gdb_75243,CC1=CCC2(CO2)CC1,3.58291,1.15731,1.00661,1.6623,85.1,-0.2308,0.0319,0.2627,1265.0869,0.183034,-387.099244,-387.090724,-387.089779,-387.132168,33.406,-2043.9304724171,-2057.2487234331,-2069.102995952,-1901.9647187841
gdb_129183,[NH2+]=C1NCC2=C1[N-]N=N2,3.31438,1.707,1.13575,10.6211,72.88,-0.2289,-0.0444,0.1845,982.0784,0.10417,-429.038603,-429.03149,-429.030546,-429.069921,27.183,-1399.8753151051,-1407.8540920401,-1415.558020033,-1302.4156372971
gdb_66454,CC12C3C4C1CC2C34O,2.97802,1.66281,1.49523,1.1805,78.43,-0.2325,0.0774,0.3099,972.9245,0.159242,-385.818435,-385.810965,-385.810021,-385.849659,31.046,-1868.0629175501,-1880.2629475281,-1890.931855546,-1738.401360389
gdb_3622,C1C2C3C4C2C1N34,5.41252,3.73979,3.5436,1.8018,58.85,-0.2259,0.0811,0.307,490.0515,0.11619,-287.347,-287.342562,-287.341618,-287.374779,18.888,-1368.343615364,-1378.002233892,-1385.707416903,-1274.778885919
gdb_4131,CC1CC1C(C)=NO,3.24448,1.47986,1.10408,0.533,75.22,-0.2338,0.0151,0.249,1111.5379,0.16318,-365.015586,-365.006211,-365.005266,-365.050654,33.64,-1746.6782040991,-1757.6815744141,-1768.350482432,-1621.5623221341
gdb_4365,c1cc(cc(c1)O)N,3.74612,1.82488,1.22853,2.5899,72.22,-0.1957,0.0144,0.2102,931.1849,0.121199,-362.732392,-362.725475,-362.724531,-362.762976,27.797,-1569.656660181,-1578.6482366421,-1586.945788149,-1468.468951404
gdb_119,CCC#CC,20.50649,2.07478,1.95249,0.078,53.93,-0.2401,0.0631,0.3033,652.4812,0.112761,-195.196751,-195.18988,-195.188936,-195.228146,22.115,-1230.361288863,-1237.603997741,-1244.717439765,-1150.942494805
gdb_6367,CC(C)OC(=O)CN,4.62085,1.04051,0.95037,1.8938,68.67,-0.244,0.0181,0.262,1294.1869,0.163431,-402.239783,-402.229779,-402.228835,-402.275999,34.398,-1750.687986609,-1761.296026254,-1771.965561781,-1626.036461304
gdb_23442,ON=C1CN2CC=CC12,4.09411,1.1623,1.01698,1.2118,77.98,-0.2236,-0.0015,0.2221,1168.7187,0.136779,-417.94082,-417.933216,-417.932272,-417.973089,29.391,-1647.652263827,-1657.989847093,-1667.472763101,-1531.401201505
gdb_58634,CC(C)C1(CO1)C1CC1,2.56849,1.30293,1.00745,1.7133,84.59,-0.2551,0.0814,0.3365,1292.6848,0.20422,-388.26178,-388.25193,-388.250986,-388.296592,37.52,-2145.580655327,-2159.8414248611,-2172.882316899,-1991.428676914
gdb_26575,CC1=C(C)C(=N)OC=N1,2.35507,1.82981,1.04287,1.2482,80.68,-0.2267,-0.0436,0.1831,1117.5635,0.136056,-418.058035,-418.049427,-418.048483,-418.091601,31.408,-1721.2057312621,-1730.913295492,-1740.3962115,-1605.7685481131
gdb_94729,CC1CCC2(C)OCC12,2.67958,1.43452,1.21929,1.7134,84.47,-0.2391,0.0801,0.3192,1166.9083,0.206456,-388.305239,-388.296378,-388.295434,-388.338191,35.06,-2172.851568958,-2187.7329448931,-2200.773836931,-2017.5324238051
gdb_47454,N=C1OCCC1CC#C,2.95704,1.22817,0.97265,3.2682,78.25,-0.2534,0.0252,0.2786,1225.7423,0.147823,-401.935209,-401.926525,-401.925581,-401.969099,32.215,-1792.735482172,-1803.284535971,-1813.360447984,-1671.124237972
gdb_83572,CC1C2OCC1N=CO2,2.67163,1.74803,1.68082,1.887,69.89,-0.2527,0.0158,0.2685,922.0662,0.150712,-439.108687,-439.101559,-439.100614,-439.139953,28.311,-1764.918635711,-1776.443466005,-1786.518750509,-1641.404784223
gdb_63557,CC1(C)CC11NCC1=O,2.47859,1.47736,1.13781,2.3387,81.57,-0.2289,-0.0224,0.2065,1157.1506,0.169177,-403.13789,-403.128563,-403.127618,-403.171643,35.198,-1919.5770138871,-1931.499684887,-1942.760961401,-1784.5088391821
gdb_44180,O=C1CC2C(CN12)C#N,4.89457,1.05587,0.94799,1.6932,70.69,-0.2629,-0.0258,0.2371,1176.9652,0.113593,-416.806917,-416.799471,-416.798526,-416.839316,27.625,-1563.9695461141,-1572.6291703141,-1580.925466803,-1461.171021734
gdb_60446,CC(C)CCCC(C)O,3.91158,0.52503,0.51078,1.3906,93.97,-0.2614,0.0736,0.335,2347.6166,0.249235,-390.709722,-390.697574,-390.69663,-390.747946,44.053,-2425.9830519771,-2442.3560168051,-2457.768892863,-2247.2302107281
gdb_33173,CCCn1cc[nH]c1=O,3.33361,1.0388,0.84502,3.4088,77.65,-0.189,0.0411,0.2301,1394.1977,0.160162,-419.273227,-419.26406,-419.263116,-419.308487,33.271,-1855.8980280761,-1867.031920263,-1877.700828281,-1728.1528834011
gdb_46418,O=C1COC1CCC#C,4.13742,0.75655,0.67958,0.9126,76.02,-0.258,-0.0371,0.2208,1605.3268,0.132988,-421.786832,-421.777619,-421.776675,-421.821942,32.738,-1711.8985177741,-1721.2270665681,-1730.709982576,-1597.790398687
gdb_22254,CC(=NO)C(=O)N(C)C,2.67009,1.14608,0.86838,3.1733,78.49,-0.2378,-0.0263,0.2115,1363.0391,0.156176,-456.330756,-456.319924,-456.31898,-456.367317,37.254,-1755.3221405741,-1765.410602767,-1776.079510785,-1628.137361436
gdb_107643,CCC12CC1CCC=C2,2.9642,1.26007,1.03881,0.2968,91.3,-0.2267,0.0245,0.2512,1276.622,0.20747,-351.165379,-351.156547,-351.155603,-351.198701,34.855,-2221.764012981,-2236.6642141861,-2249.705106224,-2066.9330698301
gdb_17537,OC1C2CC3(CC3)C12,3.73697,1.84506,1.60364,1.7306,71.31,-0.2402,0.0776,0.3177,867.2082,0.15376,-347.750756,-347.743247,-347.742302,-347.782359,29.224,-1729.4417868871,-1740.728163761,-1750.804075774,-1609.145174042
gdb_50313,O=CN1CC2NC2C1=O,3.26848,1.45856,1.11058,6.7761,67.18,-0.2452,-0.0334,0.2118,1047.1931,0.113987,-453.969706,-453.962244,-453.9613,-454.002065,27.461,-1529.445255952,-1538.094212499,-1546.391136497,-1426.3656075401
gdb_82672,CC1C2CC3N2C13C#C,2.76277,1.59677,1.21804,1.9558,82.92,-0.2389,0.0232,0.2621,1062.8022,0.147461,-364.725276,-364.717335,-364.716391,-364.7574,31.365,-1797.6764880381,-1808.6924085331,-1818.768320546,-1675.2130866161
gdb_98170,COC(=O)C(C)(N)C#N,2.27752,1.29515,1.11583,2.712,69.65,-0.2734,-0.0199,0.2535,1190.0817,0.13379,-455.180197,-455.169948,-455.169003,-455.215772,35.56,-1661.1876329571,-1669.864827409,-1679.347115908,-1546.7550917171
gdb_125937,CC1CC2=NOC(=O)N12,2.85761,1.61474,1.08917,6.4566,67.45,-0.2501,-0.0038,0.2463,1061.4306,0.112979,-453.934929,-453.927383,-453.926439,-453.967534,27.813,-1507.6223754591,-1516.21862125,-1524.5155452481,-1404.6970942611
gdb_19642,O=CC12C3C4C3N1C24,6.01501,1.79887,1.70287,4.2732,62.13,-0.2313,-0.0418,0.1895,752.2059,0.094605,-361.337156,-361.331047,-361.330103,-361.367593,22.926,-1321.985132971,-1329.706631216,-1336.818190713,-1234.076142143
gdb_120664,COCC1NC11CCC1,2.82661,1.01646,0.85868,0.6625,83.75,-0.2375,0.0762,0.3137,1458.1687,0.193754,-404.299281,-404.289683,-404.288739,-404.33464,35.107,-2020.508698992,-2034.038420541,-2046.486316574,-1873.077341969
gdb_8691,COC(C)(CO)C#N,2.63638,1.71346,1.36425,2.4946,64.58,-0.2842,0.0114,0.2955,980.1158,0.139365,-400.997061,-400.987581,-400.986637,-401.030921,33.346,-1598.720367025,-1607.8801158981,-1617.363659415,-1485.961392288
gdb_88160,CC1CCOC11CC1O,2.35444,1.39494,1.27472,0.8847,78.38,-0.2239,0.0791,0.303,1144.5418,0.181904,-424.214434,-424.205189,-424.204245,-424.248624,34.919,-1979.5373813641,-1992.4000608461,-2004.2549608741,-1838.110030453
gdb_2384,CN1CC1C(N)=O,4.68142,2.0391,1.8451,2.7156,58.92,-0.2241,0.0152,0.2393,743.3879,0.124759,-341.836362,-341.828722,-341.827778,-341.86803,27.277,-1389.800030601,-1398.3366630371,-1406.634842053,-1291.42607218
gdb_69549,CC12CN1C1(C)COC21,2.59675,1.63123,1.40077,0.6121,78.4,-0.2266,0.0568,0.2834,1044.876,0.170234,-403.080818,-403.072514,-403.07157,-403.11303,32.919,-1883.7638202391,-1896.3284329461,-1907.590336969,-1747.728654165
gdb_109667,CCC1(C)C(C)C1OC,1.91754,1.26555,1.06632,1.0475,90.13,-0.2326,0.0824,0.315,1378.5351,0.225987,-389.477173,-389.465743,-389.464799,-389.513412,41.565,-2280.3990814501,-2295.4454922521,-2309.6723763,-2113.7715966081
gdb_20254,C1C2CC3C4C3C2C14,3.47141,2.94629,2.33274,0.2135,73.1,-0.2376,0.0924,0.33,690.6344,0.158004,-310.633012,-310.627719,-310.626775,-310.661909,23.647,-1792.232219954,-1804.9097842811,-1814.986323803,-1670.493591427
gdb_64854,CC1(CC(O1)C#N)C#N,2.78629,1.25227,1.00105,6.1356,70.22,-0.3098,-0.0309,0.2788,1171.9072,0.111436,-416.81095,-416.802328,-416.801384,-416.844925,30.777,-1566.5002899111,-1574.421963527,-1582.718887525,-1464.690719715
gdb_87367,CC1CC11C(O)CC1=O,2.1507,1.61058,1.09309,3.2361,78.08,-0.2341,-0.0176,0.2166,1155.4187,0.157146,-423.022821,-423.01358,-423.012636,-423.056995,34.43,-1859.6411192611,-1870.7292032911,-1881.398111309,-1731.574689978
gdb_127438,Cc1nn(c(=O)n1C)C,2.5027,1.64334,1.01091,2.9604,75.92,-0.2083,0.0241,0.2324,1173.5279,0.147559,-435.326509,-435.316988,-435.316044,-435.360911,33.205,-1740.72879127,-1750.751365018,-1760.827277031,-1618.82261784
gdb_56513,CC(C)(C#N)C(N)C#C,2.53945,1.25284,1.05182,3.507,81.22,-0.2543,0.0171,0.2715,1210.0997,0.156597,-382.048552,-382.038105,-382.037161,-382.083256,38.681,-1851.588296264,-1861.91960444,-1872.588512458,-1723.750280257
gdb_5294,c1c(nc[nH]1)C(=O)N,5.16926,1.62643,1.23717,4.2402,61.13,-0.2369,-0.0012,0.2357,896.2905,0.098289,-394.860525,-394.853547,-394.852603,-394.891941,25.442,-1352.85292819,-1360.027866096,-1367.139425593,-1264.942054835
gdb_101918,CCC(C1C[NH2+]1)C([O-])=O,2.34404,1.31572,0.96239,5.765,75.1,-0.2525,0.0231,0.2756,1278.8648,0.170953,-440.303633,-440.294396,-440.293452,-440.338053,34.125,-1886.9063853111,-1898.8849046121,-1910.146808635,-1752.000735437
gdb_47914,N=C1OCCCCCO1,2.13021,1.78797,1.22229,3.4179,75.77,-0.2489,0.0414,0.2903,1090.0749,0.173607,-440.300907,-440.29281,-440.291866,-440.33351,31.617,-1885.195795777,-1897.889675338,-1909.151579361,-1749.14996205
gdb_7537,OC1CC1(O)CC=O,5.04196,1.12835,1.05147,3.8062,61.47,-0.2395,-0.0181,0.2214,1106.9345,0.127165,-420.858369,-420.84969,-420.848745,-420.89219,31.19,-1523.960827292,-1532.73465813,-1541.624578133,-1417.9149438371
gdb_39981,C1OC11CC2C3CC1C23,3.56238,1.54454,1.38556,1.72,77.54,-0.2512,0.0854,0.3366,984.9782,0.161463,-385.849409,-385.842628,-385.841684,-385.880378,28.432,-1887.499381316,-1900.1317649951,-1910.800673013,-1757.67780936
gdb_43860,O=C1CC2(C1)NC2C#N,3.68147,1.02986,0.89767,4.3493,71.28,-0.2608,-0.0432,0.2176,1246.2082,0.111407,-416.794321,-416.786284,-416.785339,-416.827708,29.707,-1556.0654427501,-1564.354209131,-1572.65050562,-1453.886897262
gdb_114456,OCC1CC2C3OC2C13,4.49493,1.10502,1.02522,2.1852,74.25,-0.2265,0.0707,0.2972,1184.4794,0.160375,-422.958985,-422.951418,-422.950474,-422.991205,29.859,-1819.5834547371,-1831.721988833,-1842.390896851,-1690.290872868
gdb_91339,CC1=NC2C(O)CC2O1,3.08808,1.39373,1.1678,2.3613,72.55,-0.2371,0.0267,0.2637,1102.7117,0.147848,-439.092368,-439.084135,-439.083191,-439.125463,31.017,-1754.6783163401,-1765.509749189,-1775.585661202,-1632.312178813
gdb_87569,CC1NC11C2CC2C1O,2.45562,1.46451,1.21983,1.3723,78.89,-0.2363,0.0655,0.3019,1126.3907,0.170719,-403.091856,-403.083124,-403.08218,-403.124969,33.813,-1890.690264581,-1902.9863034361,-1914.248207459,-1755.2204841161
gdb_106538,CCC12NC(C1O)C2=O,2.13579,1.63331,1.13551,1.5325,72.66,-0.2414,-0.0095,0.232,1122.5786,0.147118,-439.034513,-439.02593,-439.024986,-439.067909,32.367,-1718.373783145,-1728.9855878441,-1739.061499857,-1596.196525827
gdb_112338,CC1=CC(=O)O[C-]1C[NH3+],1.91477,1.19948,0.74376,3.2918,82.09,-0.245,-0.068,0.1771,1521.7379,0.14338,-439.135943,-439.124796,-439.123852,-439.173378,37.939,-1782.0220210151,-1791.0248926381,-1801.1008046511,-1662.3792725481
gdb_52076,O=CCCC1(CN1)C=O,2.75939,0.91227,0.75053,3.1353,74.03,-0.2539,-0.0359,0.218,1488.4695,0.144971,-439.076121,-439.066562,-439.065618,-439.111947,33.267,-1744.4831776171,-1754.482533532,-1764.558445545,-1623.8307671691
gdb_70813,OC12CC3(O)C1C=CC23,2.54233,1.97132,1.43677,1.8575,72.35,-0.2142,0.0122,0.2264,929.6529,0.135629,-421.769135,-421.761655,-421.76071,-421.800379,30.674,-1700.7934910011,-1711.209512892,-1720.691801391,-1584.2594221201
gdb_65818,CC1(CC(=O)CN1)C#C,2.49646,1.3241,1.18455,2.4093,76.99,-0.2263,-0.0205,0.2058,1137.6343,0.146128,-401.933182,-401.924324,-401.92338,-401.966595,33.973,-1791.4635214291,-1801.903388662,-1811.979300675,-1669.552955436
gdb_44043,O=C1OC23CC4C2OC134,3.48644,1.8168,1.54824,4.5533,62.21,-0.2573,-0.0337,0.2236,834.0775,0.088343,-456.40898,-456.402893,-456.401949,-456.439358,24.382,-1338.8023741711,-1346.5376776141,-1353.648609602,-1248.2107823681
gdb_112510,CCC1CC(C#C)C1C,3.32427,0.92543,0.82209,0.8406,92.33,-0.2521,0.0511,0.3033,1509.9838,0.20405,-351.122827,-351.112592,-351.111647,-351.157914,38.626,-2195.062250013,-2209.0820560911,-2222.12232062,-2041.3388602471
gdb_123495,c1ccn2c(c1)cnn2,4.11944,1.71794,1.21235,4.6983,78.04,-0.2226,-0.0471,0.1755,935.089,0.105618,-395.773752,-395.767955,-395.767011,-395.803803,23.555,-1531.2298915481,-1540.035725345,-1547.739653338,-1433.5913736751
gdb_119387,COCC12CN(C1)C2C,3.25485,0.99454,0.88231,2.6117,83.81,-0.2223,0.0826,0.3049,1433.5686,0.193664,-404.257116,-404.24768,-404.246735,-404.291913,34.867,-1994.049782007,-2007.681160014,-2020.128428538,-1846.2657649261
gdb_125121,Cc1c(n[nH]c1O)C=O,3.23893,1.23821,0.90078,5.9317,71.04,-0.231,-0.0457,0.1853,1206.1367,0.112035,-453.974761,-453.965922,-453.964978,-454.009055,30.892,-1532.617313947,-1540.402190601,-1548.699114599,-1430.7518954501
gdb_20277,C1C2C1N1C3CC1C23,5.29777,2.14545,2.05828,1.4525,70.73,-0.224,0.0976,0.3216,722.9554,0.145326,-326.636249,-326.630887,-326.629943,-326.665229,23.543,-1645.659295243,-1657.404381196,-1666.887924713,-1530.35012393
gdb_12607,CN1C(=N)NCC1=O,3.21994,2.26204,1.35385,2.9742,64.65,-0.2415,0.0029,0.2443,865.1793,0.12082,-396.042576,-396.035026,-396.034082,-396.074471,27.343,-1466.748949235,-1475.342057481,-1483.639608988,-1365.767690919
gdb_116681,CC1(COC1)N=COC,3.59613,0.81927,0.76768,3.3132,79.94,-0.2428,0.0128,0.2556,1568.8993,0.168359,-440.253074,-440.243036,-440.242092,-440.289034,35.14,-1855.1801577801,-1866.656042372,-1877.917946395,-1721.2408717661
gdb_92963,CC1CC=CC1C(C)=O,2.70975,1.29778,1.10042,2.7066,83.47,-0.2344,-0.009,0.2254,1211.1136,0.181525,-387.127101,-387.117701,-387.116757,-387.16157,34.974,-2061.41099063,-2074.1770337261,-2086.031933754,-1920.4147384021
gdb_104484,COC1(C=O)C2CC1N2,2.13259,1.92605,1.21272,2.606,72.62,-0.2298,-0.0457,0.1841,1049.9412,0.146576,-439.000047,-438.991625,-438.990681,-439.033279,31.304,-1696.7460579511,-1707.458891599,-1717.534803612,-1574.465889157
gdb_117162,CCN(C)C(=O)CCO,3.41153,0.77996,0.67891,2.0658,80.63,-0.2333,0.0348,0.2682,1718.3845,0.1919,-441.511838,-441.500407,-441.499463,-441.549875,39.173,-2017.2142767421,-2029.593146785,-2042.041042818,-1871.207365149
gdb_69885,OC12CC1C1NC21C#C,2.78954,1.6433,1.19863,0.5705,76.78,-0.2092,0.0252,0.2344,1024.2846,0.12248,-400.619535,-400.611575,-400.610631,-400.651528,31.847,-1594.98982602,-1604.216090847,-1613.10601085,-1485.5591590191
gdb_118594,CN=C(CCO)NC=O,1.71662,1.20835,0.7186,3.7321,77.74,-0.2526,-0.0218,0.2308,1537.9244,0.157191,-456.363767,-456.353246,-456.352302,-456.400213,36.183,-1776.036840173,-1786.320457665,-1796.989365683,-1648.7798975
gdb_126014,CC1CNC2=CN=NN12,3.00491,1.73697,1.15246,5.738,74.08,-0.2138,0.017,0.2308,1033.5406,0.139633,-414.185943,-414.178642,-414.177697,-414.217736,28.045,-1640.594042595,-1651.1211335791,-1660.603422078,-1523.684095823
gdb_13483,CC(C)C1CNC1=O,3.14685,1.66351,1.15705,3.4605,72.23,-0.2445,0.0362,0.2807,1054.8408,0.164996,-365.095793,-365.087037,-365.086093,-365.129074,31.96,-1797.0088184621,-1808.4006168481,-1819.070152375,-1670.7715779141
gdb_131478,OC1CC1C1=CC=NO1,3.82071,1.21615,1.06937,3.2435,73.2,-0.2366,-0.0166,0.22,1124.6499,0.125012,-437.861823,-437.854298,-437.853353,-437.894205,28.837,-1610.3518738491,-1619.850477582,-1628.739770076,-1500.909284177
gdb_69457,CC12CN1C(CC2)C=O,2.90423,1.22174,1.21004,2.621,78.6,-0.2402,-0.0231,0.2171,1159.0351,0.170804,-403.15098,-403.142434,-403.14149,-403.184252,32.699,-1927.791106697,-1940.203862226,-1951.465766249,-1792.4211001631
gdb_123874,c1c(con1)N2CCC2,5.06968,1.04462,0.89362,4.2904,75.51,-0.2039,-0.0027,0.2012,1263.0586,0.137786,-417.969712,-417.96219,-417.961246,-418.002548,27.879,-1665.7822538551,-1676.1712928591,-1685.654208867,-1549.886989136
gdb_15219,OC1C(C=O)C1C#C,2.83636,1.65079,1.3351,3.5658,65.31,-0.2466,-0.0266,0.2199,939.3305,0.103945,-382.492457,-382.48411,-382.483166,-382.525493,29.598,-1431.366226761,-1438.571912608,-1446.27646811,-1338.454734185
gdb_76030,NC1C(C#N)C1(O)C#N,2.64875,1.25227,1.0846,1.6943,69.57,-0.2647,-0.0216,0.2431,1118.4718,0.100036,-432.859867,-432.850866,-432.849921,-432.893585,32.139,-1448.59197632,-1455.386643772,-1463.089944256,-1352.998510278
gdb_110714,COC1C2C=CC1C2C,2.5867,1.435,1.1665,1.1727,83.38,-0.2202,0.0191,0.2393,1171.2279,0.182508,-387.044916,-387.036299,-387.035355,-387.078045,33.454,-2009.8391634651,-2023.0965461081,-2034.951446136,-1868.002049177
gdb_79548,CC1C2N1C1CC21C#N,4.03901,1.12664,1.00128,4.1567,78.58,-0.2426,0.0069,0.2495,1203.09,0.135931,-380.801788,-380.793887,-380.792943,-380.834006,30.557,-1697.084285302,-1707.236125904,-1716.719041912,-1581.057243693
gdb_8351,O=CNC12CC(C1)C2,4.52128,1.57437,1.43931,3.4471,69.61,-0.2502,0.0264,0.2766,908.9802,0.143538,-363.839932,-363.832788,-363.831844,-363.871797,27.122,-1636.796358127,-1647.422595533,-1656.90613905,-1523.041526607
gdb_89462,CC1CC2(C)COC12C,2.19032,1.53717,1.39043,1.6667,85.16,-0.2359,0.0778,0.3137,1140.0931,0.20411,-388.279096,-388.269407,-388.268462,-388.312983,37.176,-2156.446601171,-2170.8083996541,-2183.848664183,-2001.714176933
gdb_37670,C1C2C3C2N2C4C2C3C14,3.01319,2.41226,2.05259,1.5381,75.7,-0.233,0.0848,0.3178,776.7651,0.15271,-364.77269,-364.767405,-364.766461,-364.801904,24.285,-1827.429199764,-1840.111784163,-1850.187696176,-1703.139747152
gdb_83909,NC1C2OCCC12C#N,2.58569,1.4754,1.21143,3.9605,73.5,-0.2453,0.0315,0.2768,1065.2845,0.137385,-417.999844,-417.991449,-417.990504,-418.033244,30.915,-1684.690355043,-1694.53157869,-1704.013867189,-1569.1490054
gdb_77662,CC1C2(O)COC12C=O,2.19011,1.42244,1.26687,5.4127,72.07,-0.242,-0.0255,0.2165,1100.3263,0.132879,-458.922555,-458.913456,-458.912512,-458.956383,32.907,-1660.3900690181,-1669.7895263291,-1679.272442337,-1545.221459721
gdb_87002,CC1CC(COC=N)O1,3.42757,0.87126,0.76233,4.748,78.16,-0.248,0.0302,0.2782,1535.7082,0.169807,-440.267741,-440.258168,-440.257224,-440.303505,34.063,-1864.3838322831,-1876.1515085601,-1887.4134125831,-1730.321554505
gdb_58361,CC(O)C(C=O)C1CO1,2.20424,1.29636,0.91002,2.5049,71.83,-0.2529,-0.0293,0.2236,1299.2835,0.15589,-460.140254,-460.130325,-460.129381,-460.175751,35.37,-1796.6555308951,-1807.3112612241,-1817.9801692421,-1669.1632723471
gdb_78329,CN1C2C1C1(O)COC21,2.95535,1.4932,1.26375,1.5371,72.08,-0.2213,0.0564,0.2778,1052.9457,0.14648,-438.988691,-438.980816,-438.979872,-439.020529,31.319,-1689.6200657471,-1700.676146818,-1710.752058831,-1566.465149407
gdb_26484,CC1(CO1)C1=CC=CO1,3.65251,1.30746,1.03733,2.0098,75.63,-0.2198,0.0054,0.2251,1143.4748,0.135801,-421.83656,-421.828627,-421.827683,-421.869374,30.087,-1743.1032853261,-1753.23504564,-1762.717961648,-1627.554405575
gdb_72777,CC12CCC1=CCC2=O,2.39003,1.74475,1.33487,2.4092,82.16,-0.2332,-0.0143,0.2189,1037.1421,0.159157,-385.89696,-385.888776,-385.887832,-385.929502,31.84,-1917.338061775,-1929.0900503271,-1939.758958345,-1788.5035614761
gdb_54886,C1C=CN(C1=O)C(=N)N,2.82467,1.57245,1.02632,4.6127,73.24,-0.2259,-0.0198,0.2062,1105.57,0.126138,-434.120852,-434.11295,-434.112006,-434.153459,30.222,-1612.019792771,-1621.281198102,-1630.171118105,-1502.358202458
gdb_118084,CC(CCO)C1(C)CO1,2.70415,0.84889,0.7929,2.6076,81.83,-0.2585,0.0786,0.3371,1586.0888,0.202762,-425.407235,-425.396241,-425.395297,-425.443781,39.646,-2100.1791241591,-2113.721395888,-2126.7622879261,-1946.85922268
gdb_84102,CC1N=C(N)C2(C)OC12,2.62741,1.59999,1.13883,2.1995,77.22,-0.2281,0.0191,0.2472,1120.8773,0.159289,-419.216327,-419.207556,-419.206612,-419.249085,33.997,-1820.192765976,-1831.575151727,-1842.244059745,-1690.877593783
gdb_8900,COC(C)C(=O)OC,2.76385,1.63874,1.13633,2.4755,65.65,-0.2495,0.0053,0.2548,1090.4022,0.150708,-422.097621,-422.08777,-422.086825,-422.133206,33.108,-1673.7509906461,-1683.566486424,-1693.642398437,-1555.441071295
gdb_9519,CCC1(C)CNC1=O,2.68877,1.83519,1.53145,3.3985,71.73,-0.2407,0.0399,0.2806,951.6201,0.164866,-365.096445,-365.087597,-365.086653,-365.12955,32.378,-1797.4179543301,-1808.7520218881,-1819.421557415,-1671.0702721981
gdb_55782,CC(=O)NC1=NCCN1,4.51397,0.98898,0.82761,1.2729,76.87,-0.208,-0.0049,0.2032,1384.6264,0.149265,-435.327533,-435.318637,-435.317692,-435.362477,31.759,-1741.371360486,-1751.7861273591,-1761.861411863,-1619.8052969341
gdb_38473,C1C2CC34CC(C3)C4N12,3.44809,1.66761,1.51202,1.524,82.56,-0.2196,0.0931,0.3127,953.9661,0.17452,-365.906133,-365.899696,-365.898752,-365.936396,28.387,-1910.8232633371,-1924.5600628561,-1935.821966879,-1773.8211058941
gdb_75995,CN1C(C#N)C(N)C1=O,2.13646,1.61714,1.04874,2.6664,71.28,-0.244,0.0019,0.246,1131.5089,0.124231,-434.088851,-434.079523,-434.078579,-434.123435,32.303,-1591.938877262,-1600.305454759,-1609.195374762,-1483.517872242
gdb_46715,O=C1CCC2C3OC2C13,3.01397,1.67614,1.25242,2.8626,71.53,-0.2358,-0.0237,0.2121,988.1015,0.137607,-421.787019,-421.780276,-421.779332,-421.81826,27.145,-1712.0158619571,-1722.8943579811,-1732.377273989,-1595.4799105491
gdb_111775,OCC1N2CCC12CO,3.36276,1.03972,0.93582,1.0499,74.54,-0.2407,0.063,0.3036,1307.3983,0.170926,-440.223914,-440.214695,-440.213751,-440.258224,34.398,-1836.88199534,-1848.871809803,-1860.133713826,-1701.907319476
gdb_117628,CC(=O)C(C)(C)CCO,2.67979,0.92607,0.82788,3.7378,82.1,-0.2379,-0.0092,0.2287,1518.4446,0.201628,-425.445087,-425.433511,-425.432567,-425.482298,41.497,-2123.9315948271,-2137.1086563181,-2150.149548356,-1971.0289868331
gdb_47922,C1CCOCOC(=O)C1,2.24475,1.62097,1.13065,4.0728,71.12,-0.2644,0.0077,0.2722,1113.4402,0.161122,-460.192911,-460.184782,-460.183838,-460.225878,30.895,-1829.6982723081,-1841.4835188371,-1852.152426855,-1700.6184159901
gdb_67279,CC12C3OC1C1CC3N21,3.09496,1.94848,1.75686,0.4013,73.41,-0.2198,0.0434,0.2632,868.3737,0.149584,-401.864743,-401.858257,-401.857312,-401.895176,27.236,-1748.517432978,-1760.445751559,-1770.521036063,-1624.736890165
gdb_63566,CC1(C)OC11COC1=N,2.70423,1.44233,1.1085,2.8377,74.31,-0.2679,0.0034,0.2713,1135.888,0.145429,-439.071626,-439.062684,-439.06174,-439.104985,33.302,-1741.6625246621,-1752.04905363,-1762.124965643,-1619.462049511
gdb_2723,CCCCOCC,12.26849,0.79261,0.76578,0.9111,72.96,-0.2477,0.0913,0.3391,1556.5634,0.192997,-312.124533,-312.115001,-312.114056,-312.159241,32.611,-1867.1530295,-1879.8349863901,-1891.690513927,-1731.1900269611
gdb_103883,CCC1(C)OC1CC#N,3.43522,0.84261,0.76422,5.1547,80.45,-0.2773,0.0317,0.309,1548.2915,0.168444,-403.156151,-403.145939,-403.144995,-403.192273,36.37,-1931.0359557361,-1942.403281271,-1953.665185294,-1797.454349852
gdb_47432,O=C1CCNC1C1CO1,2.59357,1.49423,1.17049,2.903,71.22,-0.224,-0.0226,0.2015,1091.4189,0.148661,-439.075874,-439.067823,-439.066878,-439.109013,30.227,-1744.328182894,-1755.273822381,-1765.349106885,-1621.9896557631
gdb_105926,COC12C3C1C1C3OC21,3.37603,1.6648,1.44364,0.7588,70.12,-0.2296,0.0793,0.309,938.0013,0.135827,-421.721089,-421.714038,-421.713094,-421.752742,27.826,-1670.6441935871,-1681.3294168391,-1690.812332847,-1554.3667758871
gdb_70033,OC12CC1C1CCOC21,3.14658,1.51089,1.31044,1.341,73.47,-0.2298,0.0811,0.3108,1024.7019,0.160775,-422.991496,-422.983859,-422.982915,-423.023468,30.417,-1839.9843998361,-1852.0790083021,-1862.74791632,-1710.5361957351
gdb_48156,O=CC(=O)CC1CCO1,2.822,1.09484,0.92967,2.677,69.64,-0.2474,-0.0928,0.1546,1286.2317,0.133815,-458.957161,-458.948033,-458.947089,-458.993387,31.028,-1682.1056454721,-1691.486905022,-1700.96982103,-1568.441802757
gdb_14712,CCOC=NCCO,7.13905,0.67338,0.63972,4.6471,74.59,-0.2453,0.0128,0.2581,1772.599,0.163549,-402.193193,-402.183457,-402.182513,-402.2294,33.127,-1721.452342299,-1732.228554356,-1742.898089883,-1596.795169413
gdb_116571,CCN=C1NC2CC12O,3.35733,1.13221,0.9246,2.331,79.92,-0.2161,0.0172,0.2332,1303.3777,0.158026,-419.154863,-419.145688,-419.144744,-419.189242,34.44,-1781.6235528,-1792.752424915,-1803.421332933,-1653.325572696
gdb_50651,O=CC1CNCC(=O)C1,3.11928,1.12811,0.88272,0.7035,73.15,-0.2205,-0.034,0.1865,1272.598,0.14805,-439.11083,-439.10233,-439.101386,-439.144694,31.144,-1766.2633874981,-1776.9272754441,-1787.003187457,-1644.379804392
gdb_92780,CC1CC=C(C=O)C1O,2.71073,1.38918,1.03243,3.5509,79.84,-0.2552,-0.0665,0.1886,1180.3138,0.15908,-423.057129,-423.048441,-423.047496,-423.090434,32.939,-1881.169698033,-1892.6047945401,-1903.2730750491,-1752.5579634291
gdb_126572,CCCc1cc(on1)N,5.06396,0.76468,0.69797,3.6038,79.97,-0.2132,0.0195,0.2327,1647.8718,0.159398,-419.218263,-419.208994,-419.20805,-419.253005,34.007,-1821.4076234,-1832.4775096691,-1843.1464176871,-1693.337429063
gdb_76358,CC1C(O)C1(C#C)C#N,2.01549,1.43612,1.19265,3.5271,77.16,-0.256,0.0083,0.2644,1129.5155,0.121295,-400.710767,-400.701177,-400.700233,-400.744873,34.766,-1652.238727108,-1660.442152265,-1669.332072268,-1544.133986624
gdb_93201,OC1CNC(=N)C(=O)C1,2.93037,1.32582,0.94201,4.5137,71.31,-0.2342,-0.0597,0.1744,1188.8361,0.137362,-455.173502,-455.165175,-455.164231,-455.206607,31.476,-1656.986460202,-1666.869726952,-1676.35264296,-1541.003971732
gdb_110230,CC12OC(=O)C1C2CO,2.133,1.53575,1.05325,3.8078,68.81,-0.2647,-0.0039,0.2608,1159.3516,0.134413,-458.959854,-458.95111,-458.950166,-458.993606,32.136,-1683.7955272091,-1693.4177502151,-1702.9006662231,-1568.579227228
gdb_46731,N=C1OCC2C3CN3C12,2.85013,1.84585,1.44268,3.8746,72.1,-0.2455,0.0073,0.2528,927.6372,0.138884,-417.967557,-417.960743,-417.959799,-417.998837,27.135,-1664.42997196,-1675.263287336,-1684.746203344,-1547.558303237
gdb_62895,C#CC1C2CC1C2(C)C,3.87912,1.13103,0.98763,0.8846,90.57,-0.2508,0.0475,0.2983,1269.1895,0.181228,-349.868663,-349.859611,-349.858667,-349.901895,35.743,-2035.9146724511,-2048.899716188,-2060.754616216,-1894.3982152621
gdb_28841,NC1=NC=CC(=N)N=C1,3.23179,1.42707,1.07098,4.3946,82.93,-0.2179,-0.0723,0.1455,1085.5607,0.114863,-413.005963,-412.99836,-412.997415,-413.038106,29.276,-1527.997592689,-1536.558070467,-1544.854366956,-1424.678235839
gdb_78172,CC1C2N1C(C)CC2=O,2.00153,1.73889,1.21705,2.5423,79.28,-0.2352,-0.0222,0.2129,1124.2081,0.170686,-403.156711,-403.14804,-403.147096,-403.189941,33.323,-1931.387360776,-1943.72167768,-1954.983581703,-1795.990998864
gdb_46051,O=C1CC(CO1)N1CC1,4.65912,0.9671,0.83519,4.7894,72.69,-0.2552,0.0141,0.2693,1342.1612,0.148627,-439.096888,-439.088904,-439.08796,-439.130086,29.806,-1757.5146570201,-1768.5023396101,-1778.578251623,-1635.2131529201
gdb_114047,COC1CC2(C)C(C)C12,2.72122,1.207,1.00102,1.1356,87.2,-0.2392,0.0828,0.322,1326.4853,0.204406,-388.260862,-388.250944,-388.25,-388.295215,37.286,-2145.004602065,-2159.2227009871,-2172.263593025,-1990.5645970211
gdb_78153,CN1C2C1C(=O)CC2=O,2.23102,1.74152,1.26394,1.3558,70.23,-0.2497,-0.0425,0.2072,1016.6107,0.12327,-437.892405,-437.884385,-437.883441,-437.925312,29.796,-1629.542354087,-1638.730340865,-1647.620260868,-1520.42920664
gdb_81522,OC1C2NC1C2(O)C#C,3.73667,1.28638,1.07548,3.1587,71.74,-0.2499,0.0197,0.2696,1092.3379,0.123056,-437.767765,-437.759681,-437.758737,-437.79991,31.986,-1551.329632327,-1560.477458529,-1569.367378532,-1441.738323022
gdb_18236,CN=C1OCC2CN12,4.69898,1.71223,1.39042,3.499,67.99,-0.244,0.032,0.276,906.1675,0.131548,-379.903874,-379.896616,-379.895672,-379.935726,26.415,-1528.316367261,-1537.981888388,-1546.8724359,-1420.930752091
gdb_23270,ON=C1CC2NC2C1O,2.67836,1.47176,1.07236,2.8204,70.91,-0.2435,0.0027,0.2462,1108.7805,0.136688,-455.081869,-455.073794,-455.07285,-455.114858,31.121,-1599.485928005,-1609.527327023,-1619.010243031,-1483.4306484911
gdb_33907,N#CC12CC1N1CCC21,3.94078,1.29035,1.16775,4.3984,77.56,-0.2382,0.0086,0.2468,1069.7065,0.137875,-380.813682,-380.80655,-380.805606,-380.845163,28.336,-1704.547877348,-1715.1822723711,-1724.665188379,-1588.058361606
gdb_105713,CCC1(COC=N1)C#C,2.32222,1.47075,1.16979,1.4241,77.87,-0.2573,0.0114,0.2686,1132.5916,0.146644,-401.92901,-401.920015,-401.919071,-401.963124,33.123,-1788.8455538811,-1799.199452381,-1809.275364394,-1667.374871697
gdb_71925,OC12CC3CN(C13)C2=O,2.52795,2.0789,1.46345,2.9857,68.22,-0.2366,-0.0161,0.2205,901.2237,0.125397,-437.8496,-437.842591,-437.841647,-437.880803,27.824,-1602.6818313421,-1612.5042297191,-1621.394149722,-1492.4994085591
gdb_15731,O=C(CC#C)C1CN1,6.92198,1.0486,0.9829,2.2468,68.63,-0.259,-0.0298,0.2292,1162.954,0.117101,-362.615627,-362.607406,-362.606462,-362.64903,29.108,-1496.3855717961,-1504.5588765211,-1512.856428028,-1396.96681089
gdb_105273,OCC1(CC1O)C1CN1,2.78209,1.20249,0.98272,1.9408,74.73,-0.2415,0.0596,0.3011,1248.6184,0.170792,-440.226844,-440.217696,-440.216752,-440.260878,34.92,-1838.7205967101,-1850.7549643121,-1862.016868335,-1703.572728362
gdb_79929,CC1C2C=C(C)CC12C,2.37488,1.39396,1.16076,0.2764,92.04,-0.2129,0.0282,0.2411,1235.1788,0.205201,-351.17286,-351.163396,-351.162452,-351.206281,36.901,-2226.4584078101,-2240.9620233271,-2254.002915365,-2071.68958805
gdb_68977,CC12CC1(CC#N)CC2,3.23504,1.0699,0.94584,4.3027,84.04,-0.2598,0.0354,0.2952,1307.5776,0.170711,-366.011146,-366.002127,-366.001183,-366.045179,33.887,-1976.7198659541,-1988.8364372351,-2000.098341258,-1842.0834174411
gdb_22203,C[NH2+]CC(COC)=N[O-],1.99711,1.18181,0.8894,9.2638,84.84,-0.1322,0.0199,0.152,1407.1269,0.180071,-457.416845,-457.405957,-457.405013,-457.453272,38.012,-1809.0011429611,-1820.831570138,-1832.686470166,-1668.3613158451
gdb_60077,CC(O)CC1(CC1)C#C,2.32714,1.1289,0.94393,1.1528,85.4,-0.236,0.0571,0.2931,1371.5423,0.17943,-387.047406,-387.037088,-387.036143,-387.08271,38.747,-2011.4016608751,-2023.591650709,-2035.445923228,-1870.929378662
gdb_85879,CC1CC(C)(O)C1C#C,1.99382,1.59529,1.15373,1.9588,84.95,-0.2454,0.0491,0.2945,1187.2826,0.179312,-387.05382,-387.043761,-387.042817,-387.087942,38.608,-2015.426503601,-2027.7790182661,-2039.633918294,-1874.2125057501
gdb_10809,CC1=NCC(=O)CO1,4.95365,1.55807,1.22015,1.911,62.96,-0.2353,-0.0321,0.2033,952.1371,0.118127,-399.832735,-399.825007,-399.824062,-399.865927,27.2,-1495.946943005,-1504.4289821581,-1512.725906156,-1396.139754028
gdb_118956,CC1OCC1(O)CCO,3.16144,0.89421,0.84624,2.2495,74.78,-0.2457,0.0567,0.3024,1466.073,0.179802,-461.338109,-461.327712,-461.326767,-461.374064,37.478,-1920.4687041761,-1932.607865781,-1944.4621383,-1779.892882978
gdb_58595,CC(C)C1(CC#C)CO1,2.34321,1.28601,0.97258,1.2522,83.08,-0.2565,0.0461,0.3026,1293.3946,0.179121,-387.041942,-387.031726,-387.030782,-387.077224,38.134,-2007.9729516991,-2020.2269474511,-2032.081847479,-1867.4868642881
gdb_39000,C1C=C2C=CCC22OC12,3.30197,1.79497,1.30462,1.8696,82.01,-0.2144,-0.0229,0.1915,963.4027,0.137999,-384.691716,-384.685145,-384.684201,-384.722328,27.315,-1788.888224493,-1799.8752795741,-1809.358195582,-1672.2135935961
gdb_27908,c1c(cc(nc1N)O)O,1.99825,1.8002,0.94767,1.1263,73.1,-0.2039,0.0144,0.2182,1152.8623,0.114775,-454.029462,-454.021812,-454.020868,-454.061164,30.661,-1566.9426837561,-1575.473668611,-1583.770592609,-1463.450761931
gdb_130321,c1c(c(no1)N)OC=O,3.38883,1.13357,0.88125,0.6824,61.99,-0.2484,-0.0187,0.2297,1208.8554,0.088793,-489.882563,-489.874619,-489.873675,-489.916121,28.216,-1338.429006316,-1344.997770528,-1352.108702516,-1249.216679295
gdb_114390,CCC1OC2C1C2(C)C,4.00472,0.95003,0.90086,1.5128,86.74,-0.2275,0.0844,0.3119,1450.8809,0.203888,-388.263289,-388.253449,-388.252505,-388.297509,37.445,-2146.527566408,-2160.794611032,-2173.83550307,-1992.004102667
gdb_94060,CC1CCC(NC1)C#N,4.23834,0.93915,0.81088,4.6182,83.34,-0.2368,0.0293,0.2661,1431.0479,0.184772,-383.299665,-383.290811,-383.289867,-383.333012,34.042,-2008.821343867,-2021.9293793681,-2033.784279396,-1866.7608363751
gdb_111873,CCC1C2OCCOC12,2.72759,1.28452,1.18075,0.8039,78.48,-0.225,0.0757,0.3006,1188.9645,0.183244,-424.198655,-424.189872,-424.188928,-424.232999,32.872,-1969.635916853,-1982.788505493,-1994.643405521,-1828.305202328
gdb_51018,C1C(O1)(CC=O)CC=O,2.67519,0.98942,0.80064,2.6387,69.44,-0.2575,-0.0448,0.2127,1396.8964,0.131639,-458.952987,-458.943382,-458.942438,-458.989541,32.706,-1679.4864229061,-1688.5683606631,-1698.051276671,-1566.028403143
gdb_38157,O1C2C=CC=CC=CC12,2.32554,2.05405,1.37728,1.5133,81.72,-0.2118,-0.0411,0.1707,966.746,0.137382,-384.668508,-384.661314,-384.66037,-384.69976,28.805,-1774.324995621,-1784.9211125951,-1794.404028603,-1658.051970484
gdb_122416,CCCCC1CC(C)C1,4.93592,0.54595,0.52487,0.1107,97.83,-0.277,0.0886,0.3656,2279.4451,0.251471,-353.565529,-353.554581,-353.553637,-353.602365,40.523,-2472.1764995031,-2489.3031026401,-2504.715978698,-2292.8086994341
gdb_75372,CC1=CCC2CCC2C1,2.64021,1.42918,1.18658,0.3074,90.42,-0.2255,0.0319,0.2574,1184.4888,0.207804,-351.17098,-351.162418,-351.161473,-351.204491,33.746,-2225.27869089,-2240.3483195251,-2253.388584054,-2070.5663469401
gdb_39112,C1C2COC12C1CCO1,4.02506,1.17532,1.07281,0.5614,75.4,-0.2319,0.057,0.2889,1176.3902,0.159556,-422.957488,-422.949484,-422.948539,-422.990962,30.035,-1818.6440737641,-1830.508386427,-1841.176666936,-1690.1383881811
gdb_126323,CCc1cnnn1C=O,2.12024,1.64145,0.99106,5.9945,73.55,-0.271,-0.0685,0.2025,1168.0771,0.124423,-434.081516,-434.073229,-434.072285,-434.114918,29.501,-1587.336098747,-1596.3559131131,-1605.2458331161,-1478.1733780891
gdb_58341,CC(C)N(C=N)C(=O)N,2.16609,1.35846,1.02625,2.7697,78.53,-0.2423,0.0069,0.2492,1250.5723,0.170977,-436.51439,-436.504323,-436.503379,-436.54922,37.208,-1858.283189785,-1869.740249107,-1881.00215313,-1723.274628435
gdb_46781,N=C1CNC2CC(C2)O1,2.78614,1.68422,1.31845,2.93,76.2,-0.2247,0.0184,0.2431,1010.0108,0.162823,-419.191123,-419.183813,-419.182869,-419.222771,29.753,-1804.37702914,-1816.67620554,-1827.345113558,-1674.365321957
gdb_131544,OC1CNC2=C1NN=N2,3.11943,1.60805,1.11189,3.4429,67.43,-0.2103,-0.0114,0.1989,1019.7605,0.116185,-450.100223,-450.093109,-450.092165,-450.132102,27.211,-1450.4707382661,-1459.337440436,-1467.634364434,-1346.729695368
gdb_101520,CC(C[NH3+])[N-]C(=O)C#N,2.46997,1.01996,0.76928,6.6463,75.92,-0.2688,-0.0423,0.2265,1463.8202,0.147463,-435.300565,-435.290597,-435.289653,-435.335984,35.255,-1724.448697774,-1734.1907749991,-1744.2666870121,-1603.1807009971
gdb_133043,CNc1cnc(nc1)F,5.13879,1.00101,0.84394,5.3988,72.22,-0.2186,-0.0441,0.1745,1277.9429,0.113827,-458.143059,-458.135321,-458.134377,-458.175583,28.545,-1529.395055232,-1537.870819295,-1546.167743293,-1426.454086309
gdb_8393,CC(=O)C12CC(C1)O2,3.94778,1.73704,1.50451,1.7408,65.55,-0.2483,-0.0253,0.223,878.497,0.12862,-383.688513,-383.680919,-383.679975,-383.721473,27.783,-1554.0505113511,-1563.505816963,-1572.396364475,-1447.720366319
gdb_72833,OC12CCC1C(=N)OC2,2.64905,1.55676,1.30048,4.0843,72.8,-0.2529,0.0263,0.2792,1035.1552,0.148713,-439.090885,-439.082927,-439.081982,-439.123413,30.784,-1753.7477204931,-1764.7517183171,-1774.827002821,-1631.0257853631
gdb_14776,CCOCCOC=O,2.95857,1.16328,0.88386,4.5218,66.48,-0.2694,0.0155,0.2849,1305.0383,0.151419,-422.092162,-422.082772,-422.081828,-422.127683,31.537,-1670.325419015,-1680.430196442,-1690.506735964,-1551.975339088
gdb_53063,CC#CC1=CC2CC2C1,5.70071,0.77404,0.72887,0.2439,96.95,-0.2053,-0.0081,0.1972,1610.8992,0.159533,-348.740325,-348.731546,-348.730602,-348.775464,32.436,-1955.724042323,-1967.1032905291,-1977.772198547,-1828.7752065691
gdb_8640,CC(C#N)(C#N)NC,2.45697,1.81323,1.42533,5.0227,65.77,-0.2665,-0.0192,0.2473,943.4428,0.117318,-358.844783,-358.835863,-358.834919,-358.878055,31.255,-1479.307914361,-1487.0419627861,-1495.339514293,-1379.44675961
gdb_15580,CC1CCOC1C#N,2.58988,2.14486,1.46493,4.1798,67.43,-0.275,0.0205,0.2955,904.5739,0.143098,-363.884885,-363.876985,-363.876041,-363.917455,28.523,-1665.0047702041,-1675.156610806,-1684.640154323,-1551.6923325291
gdb_84679,OC1C=CC2OC=NC12,2.89349,1.84168,1.32371,2.2798,68.44,-0.2557,-0.0032,0.2525,936.7917,0.127224,-437.9074,-437.900606,-437.899662,-437.938657,26.885,-1638.9518515421,-1648.9091643541,-1657.799084357,-1528.803314245
gdb_14038,C1C2(COC2)OC=N1,5.11582,1.63686,1.52924,0.2397,60.49,-0.2568,0.0148,0.2716,837.8065,0.120165,-399.786514,-399.779873,-399.778929,-399.818009,24.215,-1466.9428495161,-1476.106990952,-1484.404542459,-1366.070777766
gdb_7055,CC#CC(C)OC=N,2.68686,1.19216,0.86179,3.855,75.87,-0.2571,0.0227,0.2799,1341.1957,0.139202,-363.837969,-363.828089,-363.827145,-363.874777,32.734,-1635.56455796,-1644.473930742,-1653.957474259,-1524.9115034271
gdb_52528,CC#CC(=O)C1CN1C,3.92949,0.76667,0.73953,2.6901,87.73,-0.2291,-0.0568,0.1724,1630.5283,0.144828,-401.906773,-401.896657,-401.895712,-401.944769,34.62,-1774.8916362481,-1784.542097159,-1794.617381663,-1655.856944002
gdb_106847,CCC12CC1(OC2)C#C,2.65829,1.24012,1.01181,2.2252,84.06,-0.2255,0.016,0.2416,1253.973,0.15697,-385.818264,-385.809129,-385.808185,-385.852232,34.469,-1867.955613511,-1879.1108410041,-1889.779749022,-1740.0159410461
gdb_67846,OC12C=CCC1N1CC21,2.30631,2.11421,1.54183,0.7454,75.01,-0.2264,0.0101,0.2365,925.5914,0.148944,-401.901891,-401.894751,-401.893807,-401.932881,29.667,-1771.82813731,-1783.3460650051,-1793.421977018,-1648.39711701
gdb_22900,CC1OCC(=O)C1=NO,2.35235,1.56022,1.04015,1.9873,70.17,-0.2389,-0.0789,0.16,1128.9624,0.122599,-474.991084,-474.982442,-474.981498,-475.024775,31.397,-1554.7884619351,-1563.585510606,-1572.475430609,-1445.911257872
gdb_11644,CN1C2CC1(C2)C#N,3.2573,1.97619,1.54558,4.1557,70.77,-0.2378,0.0081,0.2459,859.6773,0.131073,-342.718324,-342.711214,-342.71027,-342.749483,27.27,-1548.557925074,-1558.316945042,-1567.207492554,-1440.993469839
gdb_62559,CC1(O)C2(C)CCC12C,1.79551,1.58973,1.58636,1.1591,86.53,-0.2274,0.0685,0.2959,1129.5704,0.203342,-388.274553,-388.264393,-388.263448,-388.308322,39.356,-2153.5958277841,-2167.662069528,-2180.702334057,-1998.789357484
gdb_42763,O=C1C2CC1(NC2)C#N,2.6941,1.60519,1.2962,5.8668,70.62,-0.2479,-0.0374,0.2105,985.8832,0.1143,-416.799193,-416.791929,-416.790985,-416.830939,27.832,-1559.122666598,-1567.896497436,-1576.193421434,-1455.914378841
gdb_59360,CC(O)C1CC(C)C1O,2.92277,1.09176,0.8894,2.8291,81.94,-0.2449,0.054,0.2988,1401.8988,0.204414,-425.421152,-425.410891,-425.409947,-425.456334,38.816,-2108.9121669121,-2122.914402738,-2135.955294776,-1954.7363431571
gdb_132279,CC1=NC(=N)NC(F)=N1,2.01058,1.90411,0.98386,1.1709,68.55,-0.242,-0.0478,0.1942,1108.7202,0.10191,-474.213565,-474.205963,-474.205019,-474.246,28.016,-1425.034033442,-1432.705958476,-1440.409886469,-1328.414590185
gdb_86868,CC1OC(CC1=O)C=O,2.82088,1.25483,1.00305,2.3141,68.66,-0.2505,-0.0454,0.2051,1192.3897,0.133441,-458.99616,-458.98732,-458.986375,-459.030665,31.536,-1706.5778689631,-1716.1398511051,-1725.6221396041,-1591.8340832591
gdb_109697,CC1C(CO)C11CCC1,2.77831,1.04603,0.93739,1.8337,86.24,-0.2501,0.0665,0.3165,1390.2261,0.205017,-388.263045,-388.253034,-388.25209,-388.298223,37.198,-2146.374454212,-2160.5341947971,-2173.575086835,-1992.4521440931
gdb_31353,CCc1[nH]ccc(=O)n1,2.81657,1.34719,0.92162,7.2928,77.7,-0.2263,-0.0195,0.2068,1239.7482,0.137398,-418.07751,-418.069164,-418.06822,-418.111269,30.687,-1733.4264690371,-1743.298440625,-1752.781356633,-1618.110395125
gdb_92655,CC1OC2COCCC12,2.4209,1.63644,1.36409,2.3562,77.36,-0.2341,0.0773,0.3114,1061.4687,0.184827,-424.216695,-424.208682,-424.207737,-424.249491,31.423,-1980.9561792131,-1994.5919497831,-2006.446222302,-1838.654080756
gdb_8610,C#CC(C#N)(C#N)N,2.15724,2.10984,1.51364,3.898,61.33,-0.3054,-0.0387,0.2668,866.6199,0.070213,-356.39599,-356.3878,-356.386856,-356.428422,28.681,-1198.371507552,-1203.0094265711,-1208.934994058,-1124.725168785
gdb_67006,OC12C3CC(OC1=N)C23,2.6928,2.05886,1.42025,2.5093,69.39,-0.243,0.0174,0.2604,906.045,0.125749,-437.867045,-437.860182,-437.859238,-437.897966,28.057,-1613.6287258471,-1623.542740538,-1632.432660541,-1503.2693455261
gdb_92617,OC1CC2CCCC2=C1,3.74944,1.14398,0.95685,2.1102,84.74,-0.2334,0.0152,0.2487,1272.3887,0.185166,-387.116307,-387.108289,-387.107345,-387.148889,32.071,-2054.6376584841,-2068.270919018,-2080.125819046,-1912.457296773
gdb_58629,CC(C)C1(CC1)C2CC2,2.0954,1.35144,1.1233,0.1217,91.76,-0.2507,0.0868,0.3375,1295.2814,0.228312,-352.336389,-352.326362,-352.325418,-352.370915,39.149,-2328.731707157,-2344.6591405951,-2358.886024643,-2161.2853230701
gdb_55772,NC(=O)NC12CC1OC2,4.30671,0.98307,0.92162,3.9382,69.42,-0.227,0.0475,0.2746,1276.9874,0.135841,-455.129731,-455.121116,-455.120172,-455.163723,32.122,-1629.519763763,-1639.222307921,-1648.705223929,-1514.093875776
gdb_109224,C1CC12CC=C(C2)CO,4.44754,0.90649,0.8173,1.5065,85.28,-0.2232,0.0371,0.2603,1455.247,0.182408,-387.085626,-387.076558,-387.075614,-387.120087,34.278,-2035.385054855,-2048.359430939,-2060.214330967,-1894.3837825551
gdb_32656,CCc1cccn1CC,1.81353,1.71839,0.99348,2.0205,90.06,-0.1908,0.0469,0.2377,1286.1535,0.194917,-367.259252,-367.249673,-367.248729,-367.293945,35.747,-2132.065993994,-2145.608265723,-2158.056161756,-1984.472739649
gdb_75772,CC1C(=O)CC1(C)C#N,2.53606,1.23885,1.10911,2.2094,76.91,-0.2591,-0.0373,0.2218,1178.1837,0.145403,-401.980835,-401.971483,-401.970539,-402.01491,34.275,-1821.3662078061,-1831.496085593,-1841.571997606,-1699.871052771
gdb_51233,N=COC12CCC1OC2,3.54303,1.12818,0.98795,3.0665,74.0,-0.2537,0.0121,0.2658,1224.5932,0.147053,-439.040558,-439.032119,-439.031175,-439.074846,30.617,-1722.16707505,-1732.869241045,-1742.945153058,-1600.54955576
gdb_118386,OCCC(CC#C)C#N,3.20641,0.78915,0.66522,3.0463,78.21,-0.2748,0.0276,0.3023,1644.4239,0.145025,-401.923321,-401.912923,-401.911979,-401.959573,36.163,-1785.2756551801,-1794.749158553,-1804.825070566,-1665.1465872381
gdb_59607,CC(C)C1COC(=N)C1,3.51974,0.97901,0.79775,3.3645,83.75,-0.2532,0.0332,0.2864,1472.5384,0.194626,-404.384135,-404.37471,-404.373766,-404.418456,35.521,-2073.7553476781,-2087.3936282841,-2099.841524317,-1925.672636313
gdb_131475,OC1C=CN2N=CN=C12,3.40289,1.70341,1.19154,2.8634,68.47,-0.2427,-0.0482,0.1945,959.5141,0.103955,-432.878167,-432.871462,-432.870518,-432.909394,25.571,-1460.07539102,-1468.3108191361,-1476.014747129,-1362.9188000591
gdb_5200,c1c(nc[nH]1)OC=O,8.01427,1.23333,1.08028,6.491,58.1,-0.2314,0.0035,0.2349,994.3483,0.085218,-414.712185,-414.705512,-414.704568,-414.743792,23.487,-1272.039181625,-1278.516957032,-1285.035520524,-1190.985726622
gdb_125089,Cc1c([nH]nc1N)C#N,3.30025,1.28811,0.93301,3.4283,76.94,-0.2227,-0.0347,0.188,1177.6137,0.114203,-413.032592,-413.02392,-413.022976,-413.065893,31.302,-1544.70752985,-1552.597200507,-1560.8941245051,-1442.1148284221
gdb_19383,O=C1C2CC2C11CN1,3.18131,2.32048,1.60406,2.5137,66.68,-0.2456,-0.0188,0.2268,805.1804,0.119716,-362.620953,-362.614312,-362.613368,-362.651661,25.583,-1499.72768473,-1508.8924536751,-1517.190005182,-1398.6177870691
gdb_12719,CC12OCC1OC2=N,3.03948,2.3492,1.74605,2.9276,62.42,-0.2592,0.0086,0.2678,789.6101,0.118537,-399.772871,-399.765829,-399.764885,-399.803967,26.412,-1458.3817442291,-1467.294254556,-1475.591806063,-1357.259296388
gdb_69868,CC12NC1C1CC21C#C,2.6757,1.6561,1.18925,1.7605,83.59,-0.2044,0.0362,0.2405,1064.3335,0.146025,-364.701308,-364.693003,-364.692059,-364.733608,33.188,-1782.636352326,-1793.423859545,-1803.499771558,-1660.283392488
gdb_62102,NC(CNC=[NH2+])C([O-])=O,2.33111,1.06487,0.93476,3.5703,71.77,-0.2359,0.0194,0.2553,1335.0923,0.148372,-472.441663,-472.43212,-472.431175,-472.476835,34.639,-1676.313109893,-1686.321250934,-1696.396535438,-1554.634094721
gdb_84266,CN1C=C2COC2C1=O,3.33172,1.49887,1.10301,3.9788,73.81,-0.217,-0.0312,0.1857,1069.6216,0.12497,-437.865555,-437.857798,-437.856854,-437.89799,28.563,-1612.693737437,-1622.046759082,-1630.936679085,-1503.284405742
gdb_19121,C#CC1(CC1)N2CC2,2.71627,2.12142,1.46578,0.5591,75.36,-0.2405,0.0413,0.2818,908.9264,0.140835,-326.64286,-326.634998,-326.634054,-326.674831,30.254,-1649.807757242,-1659.9840706951,-1669.467614212,-1536.375465348
gdb_116961,COCC#CCC1CO1,7.03549,0.47447,0.4657,0.7936,83.27,-0.2456,0.0371,0.2827,2364.7745,0.156346,-422.954502,-422.944194,-422.94325,-422.992664,34.703,-1816.7703318901,-1827.188863817,-1837.857771835,-1691.2064084991
gdb_31571,COc1cc(c(o1)N)O,3.33011,1.1671,0.8731,1.7834,69.78,-0.1788,0.0447,0.2235,1273.7914,0.122942,-475.025643,-475.016334,-475.01539,-475.060173,33.384,-1576.4745454661,-1584.853045634,-1593.7429656371,-1468.123821454
gdb_42400,O=C(CC1OC1)N1CC1,2.94025,1.15817,0.9555,2.6791,73.4,-0.2462,0.0035,0.2497,1260.9012,0.146833,-439.057214,-439.048421,-439.047477,-439.091772,31.399,-1732.6188649541,-1743.0988927631,-1753.174804776,-1611.170773094
gdb_61965,CN(CCC#C)CC=O,5.31344,0.5847,0.55254,2.0824,83.53,-0.2324,-0.0286,0.2038,1950.8924,0.166821,-403.103278,-403.09255,-403.091606,-403.140442,37.346,-1897.857672379,-1908.9012032701,-1920.163107293,-1764.929930873
gdb_65339,OC1(CC1C#N)C1CC1,3.65302,1.0196,0.96664,4.2054,78.17,-0.267,0.0242,0.2912,1274.0734,0.146677,-401.934429,-401.925524,-401.92458,-401.968215,33.398,-1792.2460251521,-1802.656399462,-1812.732311475,-1670.5695200161
gdb_70975,OC12CC3(OC1C23)C#N,4.35241,1.25033,1.13924,4.556,66.06,-0.2489,-0.0109,0.238,1032.7659,0.100073,-436.613722,-436.606509,-436.605565,-436.645179,28.161,-1455.0088833541,-1462.9261644071,-1470.6300924,-1358.356809629
gdb_45845,C1C=CCC(=O)NC1=O,2.31293,1.7023,1.04741,3.232,71.77,-0.2592,-0.0342,0.225,1093.9644,0.12613,-437.960464,-437.952849,-437.951905,-437.992905,28.926,-1672.2499891181,-1681.6921170411,-1690.582037044,-1562.8444224771
gdb_130620,O=C1C=NON=NC1=O,1.97863,1.16265,1.13542,2.7801,52.34,-0.2778,-0.1443,0.1335,1137.4377,0.048795,-504.763168,-504.75372,-504.752776,-504.801988,28.234,-1115.246017831,-1118.204722766,-1123.536666739,-1049.083978907
gdb_114669,COC1OC2CC1C2O,3.421,1.22613,1.11373,0.7151,71.56,-0.236,0.0692,0.3052,1160.4316,0.159493,-460.125897,-460.117665,-460.116721,-460.158594,31.734,-1787.6463841821,-1799.366997284,-1810.035905302,-1658.397100434
gdb_15089,COC(CO)C1CN1,2.46751,1.66027,1.10141,2.2654,68.21,-0.2361,0.0628,0.2989,1111.1858,0.164096,-402.145294,-402.135891,-402.134947,-402.179884,32.837,-1691.395288708,-1702.3804612621,-1713.049996789,-1565.7234337691
gdb_51180,O=CCC12COCC1O2,4.09123,1.01935,0.91306,2.9848,68.73,-0.2572,-0.0329,0.2243,1262.1858,0.13458,-458.950536,-458.942256,-458.941312,-458.984556,29.809,-1677.9483983471,-1687.8617855291,-1697.344701537,-1562.9002707781
gdb_60346,CC(C)CCC(C)C#N,3.30798,0.64545,0.60601,4.1625,90.61,-0.3091,0.0394,0.3485,1953.1026,0.215575,-368.448531,-368.437234,-368.43629,-368.485765,40.545,-2250.4976500911,-2264.7389668461,-2278.372854889,-2091.1279343431
gdb_130987,c1cn[nH]c1OCC=O,4.29134,0.96634,0.83792,2.2065,67.77,-0.2274,-0.045,0.1824,1303.3348,0.112722,-453.953006,-453.944897,-453.943952,-453.987091,28.741,-1518.9658556521,-1527.2088138761,-1535.5051103651,-1416.969287774
gdb_112091,OCC1C=CCC2OC12,3.12177,1.28263,1.00311,0.498,76.71,-0.2403,0.0263,0.2666,1196.8808,0.160108,-423.015666,-423.007373,-423.006429,-423.048734,31.571,-1855.1512923661,-1866.8342549281,-1877.503162946,-1726.3908381291
gdb_113368,OCC1OC1(CO)C=O,2.68292,1.0124,0.85029,2.5796,66.4,-0.2625,-0.0433,0.2192,1359.7149,0.132727,-496.068243,-496.058489,-496.057545,-496.103734,34.131,-1615.1347474471,-1624.122558854,-1633.605474862,-1500.753661945
gdb_106127,CCC12C3CC1N=CN23,2.89487,1.5955,1.42482,2.0541,77.81,-0.2418,-0.0033,0.2385,1014.2808,0.160839,-382.037555,-382.029955,-382.029011,-382.069725,29.9,-1844.6875797911,-1856.80540609,-1867.474314108,-1715.2594559781
gdb_49142,O=CC1=CC(OC1)C#N,4.19764,0.95551,0.87016,3.2806,70.99,-0.2791,-0.0888,0.1903,1274.7664,0.100375,-436.701587,-436.693522,-436.692578,-436.735151,28.107,-1510.1449616391,-1517.527605024,-1525.231533017,-1414.815049377
gdb_117397,CCNC(=O)OC=NC,6.09744,0.60555,0.58098,2.0027,79.93,-0.2557,0.0106,0.2662,1975.1558,0.157235,-456.392198,-456.38164,-456.380696,-456.429748,35.82,-1793.8775485521,-1804.137948211,-1814.806856229,-1667.313375815
gdb_85731,CC1OC(C#N)C1C=O,2.11752,1.51923,1.1221,3.7525,68.93,-0.2714,-0.0512,0.2202,1112.1791,0.122088,-437.881159,-437.872203,-437.871259,-437.915985,31.182,-1622.4853878731,-1631.086026227,-1639.97594623,-1514.5764301971
gdb_128997,c1cnc2c(n1)cn[nH]2,4.08593,1.76241,1.2313,1.4259,73.02,-0.2559,-0.0699,0.186,907.6373,0.094686,-411.844897,-411.839178,-411.838234,-411.87488,22.86,-1427.269848009,-1435.235447255,-1442.346379243,-1335.966033491
gdb_122807,C(COCC(=O)C=O)O,3.58149,0.86517,0.73717,2.1002,67.24,-0.2535,-0.1117,0.1418,1490.6545,0.132274,-496.09351,-496.08366,-496.082716,-496.129925,33.537,-1630.9900173501,-1639.917587893,-1649.400503901,-1517.1887501641
gdb_86585,CC1OC(C1O)C(N)=O,2.99947,1.18666,0.91456,2.1159,68.59,-0.2388,0.0282,0.267,1266.1159,0.14614,-476.240438,-476.230825,-476.229881,-476.275511,34.748,-1710.9177212071,-1720.882564127,-1730.95847614,-1589.53677281
gdb_79116,CC1C2C3CC(=O)C2C13,4.7507,1.19235,1.08659,3.3152,80.13,-0.231,-0.008,0.223,1147.2645,0.160737,-385.877339,-385.87002,-385.869076,-385.908902,29.552,-1905.0257076861,-1917.3204915231,-1927.989399541,-1775.5768760761
gdb_29097,NC1=CNC(=N)C(=O)O1,3.14702,1.46615,1.00555,3.9589,69.91,-0.2147,-0.0467,0.168,1093.5455,0.10241,-470.046818,-470.038914,-470.03797,-470.079442,29.481,-1429.229558616,-1436.711975932,-1444.415903925,-1332.693574056
gdb_51036,C#CC1(COC1)NC=O,2.10173,1.55502,1.14602,3.5052,71.1,-0.2557,0.0081,0.2638,1102.9694,0.122305,-437.840269,-437.83121,-437.830266,-437.875389,31.992,-1596.826544863,-1605.3625497901,-1614.252469793,-1489.102074833
gdb_69568,CC12NC1C1(CC1)C2=O,2.8854,1.47428,1.17367,3.5806,78.43,-0.2297,-0.0136,0.2161,1102.3107,0.146684,-401.909014,-401.900569,-401.899625,-401.941916,32.023,-1776.2978839171,-1786.9969123671,-1797.07282438,-1654.066660825
gdb_88879,OC1CC1C1CCOC1,3.47957,0.99102,0.85546,2.6978,78.65,-0.2348,0.0745,0.3093,1390.5055,0.183129,-424.208726,-424.199631,-424.198687,-424.243795,33.485,-1975.9555599921,-1988.9123658241,-2000.767265852,-1835.0797894921
gdb_131463,OC1C2C1C1=CC=NN21,4.84228,1.26484,1.15799,2.1585,71.71,-0.2356,0.0028,0.2385,1035.9207,0.114563,-416.74561,-416.738888,-416.737944,-416.77666,26.514,-1525.4988518511,-1534.612792567,-1542.909716565,-1421.8538178301
gdb_1362,CC1C(O)C1(C)O,3.18001,2.31112,2.02665,1.0529,60.53,-0.2404,0.0705,0.3109,758.5937,0.145588,-346.836423,-346.827969,-346.827025,-346.868312,31.098,-1550.3707985751,-1560.174371682,-1569.658542708,-1439.124748037
gdb_24752,c1c[nH]cc1C(=O)C#N,3.58132,1.23145,0.91636,6.6911,73.42,-0.2495,-0.0762,0.1733,1158.7854,0.091089,-415.671437,-415.663977,-415.663033,-415.703954,27.06,-1479.2972467081,-1486.1709802941,-1493.281912282,-1389.943730162
gdb_12647,CC1CC=C(C)C1O,3.26465,1.7469,1.28391,1.4049,76.84,-0.2393,0.0204,0.2597,1018.5179,0.176857,-349.027791,-349.019116,-349.018172,-349.06052,32.795,-1902.941122788,-1915.2729296561,-1926.535461188,-1769.9801233051
gdb_33872,N#CC12CN3CC3C1N2,4.1947,1.29694,1.16018,4.6242,72.71,-0.2445,0.0053,0.2497,1044.5713,0.126674,-396.884968,-396.877947,-396.877003,-396.916335,27.705,-1600.676312578,-1610.491180847,-1619.38110085,-1490.492634777
gdb_113053,C1C(CN1CC#N)CO,5.91356,0.68419,0.64731,3.5318,77.23,-0.2396,0.021,0.2606,1682.3873,0.158927,-419.182441,-419.173039,-419.172095,-419.217669,33.442,-1798.928996002,-1809.915423574,-1820.584331592,-1671.1637710391
gdb_26461,CC(C=O)N1C=CN=C1,3.7823,1.03716,0.98873,3.1166,74.56,-0.2323,-0.0461,0.1862,1233.9957,0.135977,-418.048636,-418.040079,-418.039135,-418.083167,30.401,-1715.307774171,-1725.04734136,-1734.530257368,-1600.4761372071
gdb_111866,OCC1C2COCC12O,2.30307,1.41072,1.12328,1.0823,70.7,-0.2537,0.0654,0.3192,1149.3947,0.159237,-460.135283,-460.126441,-460.125497,-460.168727,33.315,-1793.5361836561,-1804.874016268,-1815.542924286,-1664.7556491311
gdb_108432,CCC12CCN1CC2=O,2.22796,1.65554,1.21183,1.846,78.76,-0.231,-0.0276,0.2034,1119.3947,0.170138,-403.128551,-403.11971,-403.118766,-403.162347,33.129,-1913.7167073361,-1925.9443477101,-1937.206251733,-1778.6755155181
gdb_58749,CC(O)C12CC(O1)C2=O,2.62485,1.49042,1.15521,1.6368,68.83,-0.2556,-0.0158,0.2397,1083.3299,0.133456,-458.905043,-458.896359,-458.895415,-458.938591,32.263,-1649.4011314101,-1659.0610049561,-1668.5439209641,-1534.0568195931
gdb_56441,CC(C#N)C(=O)N1CC1,2.27597,1.52515,0.96403,2.0973,74.35,-0.2654,-0.0142,0.2512,1200.1239,0.134792,-418.020251,-418.010961,-418.010017,-418.055621,32.533,-1697.495931206,-1706.775534298,-1716.258450306,-1583.190774293
gdb_10719,[NH3+]CC1(CN1)C([O-])=O,2.55669,2.21388,1.37053,7.1217,61.09,-0.2478,0.0191,0.2669,903.2446,0.131892,-417.059326,-417.051637,-417.050693,-417.09137,28.739,-1489.188043566,-1498.5824808051,-1507.4730283171,-1381.666886452
gdb_13783,CC(O)C1OC1C=O,2.90433,1.63437,1.32046,2.9383,61.78,-0.2535,-0.0298,0.2237,972.0301,0.12742,-420.856306,-420.847743,-420.846799,-420.890008,30.385,-1522.6662762251,-1531.512898107,-1540.403445619,-1416.545719199
gdb_87337,CC1OC1(CC=O)C#N,2.4193,1.27631,0.96312,2.2294,70.6,-0.2725,-0.0431,0.2294,1212.8887,0.121096,-437.883241,-437.873925,-437.872981,-437.918072,32.519,-1623.7918616111,-1632.166596725,-1641.056516728,-1515.88604148
gdb_4561,CN1C=C(O)OC1=N,4.03032,1.8005,1.25528,2.1071,61.58,-0.1781,0.0491,0.2272,910.3017,0.106394,-415.875232,-415.867122,-415.866178,-415.908355,28.307,-1374.010021634,-1381.363172096,-1389.067727598,-1280.536908503
gdb_37285,C1CN2C3C4NC4C2C13,4.27938,1.57167,1.50684,2.7511,77.97,-0.2103,0.0794,0.2897,935.1146,0.163882,-381.997009,-381.990976,-381.990032,-382.026973,26.619,-1819.244599877,-1832.345732779,-1843.014640797,-1688.43219121
gdb_97229,CN=C1OCOC2CC12,3.26223,1.36518,1.04812,1.5222,75.77,-0.2467,0.015,0.2618,1154.5668,0.148388,-439.074093,-439.065935,-439.064991,-439.10728,30.409,-1743.210589365,-1754.089085389,-1764.164997402,-1620.902182666
gdb_46056,O=C1CCC(N1)C1CN1,3.34381,1.13331,0.95563,3.0444,75.85,-0.2456,0.024,0.2696,1253.297,0.161982,-419.227687,-419.219547,-419.218603,-419.260968,30.876,-1827.321268216,-1839.099612146,-1849.768520164,-1698.33428323
gdb_120601,OCCC1CC1(O)C#N,4.11577,0.73123,0.70022,4.1751,74.37,-0.2731,0.0153,0.2884,1609.9376,0.145547,-439.071573,-439.06167,-439.060726,-439.106976,35.306,-1741.6292666851,-1751.4127595041,-1761.488671517,-1620.71141993
gdb_23799,FC1=CC(=O)N=NO1,2.26314,1.26237,0.84761,3.0545,46.06,-0.2818,-0.0726,0.2092,1182.5458,0.041998,-474.700245,-474.690613,-474.689669,-474.740443,27.134,-1031.653661414,-1033.608351949,-1038.347927426,-975.8787789671
gdb_111295,COC1C2NC2(C)C1C,3.06294,1.19312,1.02946,2.2426,83.35,-0.2197,0.0733,0.293,1282.8759,0.1926,-404.299291,-404.28942,-404.288476,-404.333692,36.667,-2020.514974082,-2033.873385674,-2046.321281707,-1872.482463437
gdb_108848,CCC1=CC(C)NC1=O,3.02593,1.16345,0.91606,3.8052,83.38,-0.2396,-0.0188,0.2208,1340.5491,0.170992,-403.215721,-403.206272,-403.205328,-403.2503,34.75,-1968.416666866,-1980.2627817681,-1991.524685791,-1833.8668145951
gdb_112724,CC1OC(CO)C1(C)C,2.09635,1.27318,1.08367,2.7525,81.37,-0.2439,0.0671,0.311,1296.1082,0.203592,-425.417847,-425.407403,-425.406459,-425.453333,39.022,-2106.8382496671,-2120.7256513461,-2133.766543384,-1952.853188648
gdb_12122,CC12CC1C1(C)CC21,3.62611,1.69291,1.65465,0.3743,78.95,-0.1995,0.0935,0.2929,932.8729,0.176346,-311.809874,-311.80202,-311.801076,-311.841243,31.564,-1902.872096798,-1915.7197160641,-1926.982247596,-1769.3137087471
gdb_38865,C1C2OC3COC2C1O3,2.83708,2.06018,1.92661,0.8792,66.0,-0.2442,0.0788,0.323,817.4892,0.13955,-458.94497,-458.938979,-458.938035,-458.97501,25.404,-1674.4556832531,-1685.805438536,-1695.288354544,-1556.9100698641
gdb_91031,CC12C3CN3C1CC2O,2.13521,1.86319,1.54623,2.5158,77.66,-0.2165,0.0635,0.28,999.0636,0.170865,-403.073168,-403.064987,-403.064043,-403.105165,32.977,-1878.963376389,-1891.605172703,-1902.867076726,-1742.79329588
gdb_18876,OC1C2C3CCC1N23,3.15916,2.4912,2.10485,1.7284,66.06,-0.2357,0.0612,0.2969,737.197,0.145055,-363.830219,-363.823836,-363.822892,-363.860403,25.726,-1630.7013632101,-1641.8051349651,-1651.288678482,-1515.8916890611
gdb_97865,OCC#CC1COCO1,4.18351,0.68524,0.66434,1.725,73.5,-0.259,0.0213,0.2802,1700.9869,0.135508,-458.913635,-458.904397,-458.903453,-458.950292,31.499,-1654.7926887381,-1664.104922298,-1673.587838306,-1541.3993024021
gdb_24940,c1nc2c(o1)CC(=O)N2,5.07605,1.31872,1.05364,2.127,64.35,-0.2159,-0.0192,0.1967,1024.9398,0.091534,-452.797835,-452.791089,-452.790145,-452.829386,25.128,-1421.9372765271,-1429.2584240301,-1436.3693560181,-1331.7215626151
gdb_114094,CC12COC1C(CO)N2,3.03157,1.23816,1.05101,1.0683,75.05,-0.217,0.0612,0.2781,1210.1701,0.170407,-440.231889,-440.222871,-440.221927,-440.265676,33.88,-1841.8863796151,-1854.002323387,-1865.26422741,-1706.583516544
gdb_35839,C#CC1CCC=CC=C1,3.3126,1.17992,0.90421,0.7976,90.87,-0.2183,-0.0262,0.1921,1282.4847,0.16012,-348.733065,-348.724673,-348.723729,-348.7664,32.63,-1951.1683269831,-1962.7904211721,-1973.45932919,-1823.087464993
gdb_94027,OC1CNC(C=C1)C#N,4.4051,0.99465,0.865,3.9218,74.55,-0.245,-0.01,0.235,1290.524,0.13729,-418.008605,-418.000203,-417.999259,-418.041894,31.416,-1690.187961392,-1700.0247924761,-1709.507708484,-1574.57695825
gdb_734,Cc1[nH]ncn1,9.44739,3.63796,2.67033,3.1055,46.94,-0.2565,0.011,0.2675,474.9449,0.087311,-281.505078,-281.499734,-281.49879,-281.534576,18.063,-1074.178691326,-1080.601245941,-1086.528068446,-1003.574516191
gdb_28180,c1coc2c1cc(o2)N,5.27422,1.29956,1.04855,0.435,70.04,-0.2002,0.0196,0.2198,1063.6022,0.103053,-436.706223,-436.699271,-436.698327,-436.73757,26.929,-1513.0540933631,-1521.1351542651,-1528.839082258,-1416.332993648
gdb_26127,CC(O)C1=C(N)C=CN1,2.46463,1.4723,0.96726,0.8216,79.49,-0.1772,0.0407,0.2179,1215.5538,0.160168,-419.235889,-419.226566,-419.225622,-419.270038,35.484,-1832.468097034,-1843.5040978171,-1854.173005835,-1704.0257898601
gdb_119228,CCCC1(CC1O)C=O,2.05938,1.10884,0.8241,2.5237,80.36,-0.249,-0.0229,0.2261,1475.5066,0.17937,-424.227336,-424.216856,-424.215912,-424.263234,37.529,-1987.6335024821,-1999.7212083491,-2011.576108377,-1847.2779369431
gdb_42744,O=C1C2NC(C=C2)C1=O,2.56283,2.01314,1.50842,3.6207,67.13,-0.2117,-0.0744,0.1373,871.2719,0.102919,-436.690943,-436.684375,-436.683431,-436.72194,25.738,-1503.465755843,-1511.7877802011,-1519.491708194,-1406.5250279781
gdb_34208,N#CC12CN3CC(N1)C23,4.07606,1.43381,1.26063,4.2579,72.93,-0.2254,0.0021,0.2275,983.3236,0.126981,-396.861053,-396.854357,-396.853413,-396.892062,26.756,-1585.669434843,-1595.688243537,-1604.57816354,-1475.26110882
gdb_64753,OC1(CC#C)COC1=N,2.79387,1.29031,1.10783,1.8541,71.17,-0.2607,0.0136,0.2743,1125.4896,0.122003,-437.84153,-437.832582,-437.831638,-437.875393,32.887,-1597.6178337121,-1606.223492138,-1615.113412141,-1489.104584869
gdb_47463,C1CC(=O)N(C1)CC#N,2.79894,1.22737,0.96736,4.4017,73.48,-0.2595,0.0068,0.2663,1218.8474,0.137689,-418.068977,-418.060564,-418.059619,-418.102966,30.052,-1728.0719347401,-1737.901863225,-1747.384151724,-1612.900187898
gdb_123863,c1nc2n(n1)CCCC2,3.45145,1.60229,1.14478,3.7635,76.51,-0.2468,0.0175,0.2643,1049.3515,0.153254,-398.184662,-398.177816,-398.176872,-398.21599,26.95,-1788.39437491,-1800.0961627421,-1810.172074755,-1664.815262486
gdb_45321,O=C1CC2CN=COC12,3.28226,1.51249,1.21583,2.3738,69.2,-0.242,-0.0418,0.2001,1004.4905,0.125588,-437.89396,-437.886668,-437.885724,-437.926323,27.437,-1630.518130582,-1640.162943912,-1649.052863915,-1521.0636182391
gdb_132844,c1cc(c(nc1)F)C=O,3.15816,1.51446,1.0236,4.7799,70.11,-0.2615,-0.0789,0.1826,1051.505,0.089961,-460.782785,-460.775821,-460.774877,-460.814596,25.606,-1464.537607519,-1471.7225855691,-1478.833517557,-1374.880376617
gdb_18827,CC1=C2CC3C(C1)C23,3.72075,2.35054,1.75662,0.802,79.28,-0.1974,-0.0236,0.1738,801.7687,0.154339,-310.574624,-310.56793,-310.566986,-310.605019,27.19,-1755.593224462,-1767.39164868,-1777.468188202,-1634.7946044171
gdb_7323,CCCC(=O)C(=N)N,4.56787,1.05497,0.87145,1.8056,70.65,-0.247,-0.0497,0.1973,1322.6909,0.152376,-381.158266,-381.148839,-381.147895,-381.193156,33.42,-1687.6070168751,-1697.6885764691,-1707.765115991,-1568.756812275
gdb_113052,OCC1CC(CC#N)O1,3.07839,0.90973,0.77673,5.018,72.71,-0.2646,0.0232,0.2878,1457.786,0.147193,-439.078204,-439.069098,-439.068154,-439.113428,32.515,-1745.7902788641,-1756.0738963561,-1766.149808369,-1624.7601079981
gdb_5917,CC(O)(CC#N)C=O,3.56991,1.38376,1.26328,1.9866,61.61,-0.2745,-0.0477,0.2268,982.735,0.115311,-399.824114,-399.815133,-399.814189,-399.857926,31.32,-1490.5371879161,-1498.232958292,-1506.530509799,-1391.119054519
gdb_100538,CCN(C)C(=O)N(C)C,2.76501,1.12878,0.89546,3.0982,84.65,-0.2245,0.053,0.2775,1417.7511,0.204023,-421.634627,-421.623247,-421.622303,-421.671191,39.915,-2081.9945408481,-2095.293966594,-2108.334858632,-1928.325744365
gdb_44938,O=C1NC2CC1CC=C2,2.61413,1.81026,1.55543,3.5151,75.01,-0.2332,0.0004,0.2336,933.9379,0.152049,-402.00607,-401.999316,-401.998372,-402.036949,28.057,-1837.201397421,-1848.96154359,-1859.037455603,-1713.700723622
gdb_109123,OCC1=CCC(=O)C1O,3.03357,1.18055,0.8933,1.3727,70.5,-0.2546,-0.0313,0.2233,1255.4081,0.134619,-458.980969,-458.972093,-458.971149,-459.01488,32.556,-1697.0453797441,-1706.584771562,-1716.0676875701,-1581.928853694
gdb_20077,C1OC1C1CCOC1,4.5032,1.43407,1.28923,1.9094,66.69,-0.2472,0.083,0.3303,985.245,0.155411,-384.916373,-384.9089,-384.907956,-384.949451,27.2,-1696.6920921771,-1708.0004318661,-1718.076971388,-1577.065031435
gdb_67057,CC12N3CC1(C3)CC2=O,2.79089,1.70846,1.45015,2.9104,77.66,-0.2209,-0.0338,0.1871,965.8873,0.146495,-401.811127,-401.803355,-401.802411,-401.843019,30.892,-1714.872910434,-1725.9942524411,-1736.070164454,-1592.0079032521
gdb_40658,C1CC1C1C=CC2OC12,3.77701,1.20985,1.01996,1.6747,79.95,-0.2444,0.0007,0.2451,1196.2988,0.160328,-385.858885,-385.851276,-385.850332,-385.891305,30.026,-1893.4456566001,-1905.5584628271,-1916.227370845,-1764.5346002031
gdb_43169,O=C1C2CCC1CCC2,2.07577,1.75703,1.7038,2.9663,80.37,-0.2262,-0.0052,0.221,1000.3511,0.186814,-387.142626,-387.135212,-387.134268,-387.17419,30.378,-2071.1530678551,-2085.1653438251,-2097.020243853,-1928.333901982
gdb_115838,CC1C2C(CO)CCN12,2.65921,1.22233,1.08429,2.3019,81.25,-0.2162,0.0746,0.2908,1237.517,0.19546,-404.323778,-404.314668,-404.313724,-404.357473,34.769,-2035.8807869651,-2049.7167329061,-2062.164628939,-1887.4052549661
gdb_114634,COC1CC2NC12CO,1.85694,1.77515,1.06991,2.1496,76.03,-0.232,0.0564,0.2884,1181.2945,0.1703,-440.218859,-440.209649,-440.208705,-440.252828,34.274,-1833.7099373451,-1845.7053993891,-1856.967303412,-1698.5212809121
gdb_102039,CNC(C=O)C(=N)OC,2.6392,1.07117,0.82933,3.7313,74.49,-0.2228,-0.0175,0.2054,1420.5697,0.156957,-456.33547,-456.325044,-456.324099,-456.371915,35.786,-1758.280218,-1768.623448847,-1779.291729356,-1631.022647818
gdb_7210,CC#CC(=O)C(C)O,4.08744,1.07177,0.89544,4.3638,72.43,-0.264,-0.0605,0.2034,1286.6438,0.12693,-383.737045,-383.727437,-383.726493,-383.773716,32.387,-1584.5047781391,-1592.6962806251,-1601.586828137,-1480.503319006
gdb_99421,COC(C#C)(C#C)C#C,1.71525,1.51501,1.32689,1.2203,79.41,-0.2695,-0.0099,0.2596,1120.4804,0.106373,-383.346839,-383.336778,-383.335834,-383.381359,36.459,-1572.817423014,-1579.8373661971,-1588.134290195,-1471.966059061
gdb_66810,CC12C3C4C5C4N(C13)C25,3.67978,1.798,1.78335,1.644,76.58,-0.2237,0.0737,0.2974,863.8203,0.150062,-364.740529,-364.734324,-364.73338,-364.770703,26.634,-1807.247882815,-1819.3531589341,-1829.429070947,-1683.5608388431
gdb_89777,OC1CC2(CC2)C1C#N,2.40375,1.48488,1.06635,3.7048,76.26,-0.2771,0.021,0.2981,1148.2482,0.14741,-401.936167,-401.927613,-401.926669,-401.969523,32.438,-1793.3366357941,-1803.9672657631,-1814.043177776,-1671.3903017881
gdb_97788,OCC#CC1OC1C#N,3.19652,0.77796,0.65917,2.5627,72.45,-0.2766,-0.024,0.2526,1614.1722,0.098797,-436.624808,-436.61562,-436.614675,-436.660882,31.098,-1461.965448128,-1468.6433989061,-1476.34669939,-1368.2105834561
gdb_106506,CCC12CC(CC=C1)O2,3.12494,1.40991,1.23478,1.4845,82.8,-0.2311,0.0096,0.2407,1122.6661,0.183451,-387.087577,-387.079454,-387.07851,-387.119892,32.684,-2036.6093249141,-2050.1766970031,-2062.031597031,-1894.2614183001
gdb_97732,C1C=C(CO1)C#CCO,6.2797,0.61117,0.56285,2.192,86.37,-0.2223,-0.0187,0.2036,1898.4138,0.134772,-421.790247,-421.780827,-421.779883,-421.826678,32.028,-1714.0414610091,-1723.2401154401,-1732.723031448,-1600.7622813111
gdb_67458,OC12C3CC1OC2CC3,2.17771,1.88121,1.82577,0.8417,73.49,-0.2404,0.0619,0.3024,929.3883,0.161105,-423.007067,-422.99976,-422.998815,-423.038718,29.646,-1849.7553424751,-1862.0570289111,-1872.72530942,-1720.1057079851
gdb_85107,CC1OC(=O)C1(C)C#C,1.98654,1.58088,1.2296,4.0111,74.53,-0.2612,0.001,0.2622,1112.1365,0.133143,-421.825904,-421.816596,-421.815652,-421.859788,34.091,-1736.416549422,-1745.685484861,-1755.168400869,-1621.539104301
gdb_110795,OCC1C2OC(=N)OC12,2.9447,1.30729,1.16532,3.4763,65.57,-0.25,0.0505,0.3005,1089.0829,0.124517,-475.004596,-474.996626,-474.995681,-475.037912,29.318,-1563.2673635431,-1572.486098262,-1581.375390756,-1454.1548436051
gdb_56840,OC(C#C)C1C2CN1C2,3.13251,1.18953,1.01108,1.1734,78.41,-0.2332,0.0261,0.2592,1210.0407,0.146945,-401.813747,-401.805276,-401.804332,-401.847412,32.189,-1716.516984014,-1727.1996972301,-1737.275609243,-1594.764550289
gdb_19279,OCC1N2CC2C1=O,3.36482,1.75686,1.2992,2.6311,61.63,-0.2505,-0.0314,0.2191,917.0134,0.118514,-399.756113,-399.748759,-399.747815,-399.788077,27.03,-1447.8659484071,-1456.5826759261,-1464.880227433,-1347.288178378
gdb_73177,CC12OCC1NC2C#N,2.48609,1.48948,1.34837,5.928,72.51,-0.2516,0.0118,0.2634,1039.3394,0.135903,-417.972083,-417.963868,-417.962924,-418.004968,30.756,-1667.270077694,-1677.2242529611,-1686.707168969,-1551.405560916
gdb_61129,CC(CC#N)C#CC#C,5.72476,0.5986,0.55421,3.1539,92.68,-0.2566,-0.0272,0.2294,1881.0709,0.121827,-363.580055,-363.570272,-363.569328,-363.615338,34.639,-1706.891623463,-1714.974566892,-1723.864486895,-1599.7814847441
gdb_11459,CC1CC(CO)CO1,4.47913,1.21262,1.1045,1.7816,71.14,-0.246,0.0769,0.323,1143.6728,0.177412,-386.147639,-386.139014,-386.13807,-386.181377,31.702,-1841.4709686571,-1853.833523466,-1865.096054998,-1708.8871020831
gdb_66087,CC1(CCN1C=O)C=O,2.49248,1.22682,1.05494,3.3236,74.97,-0.2482,-0.045,0.2032,1204.6548,0.145356,-439.10689,-439.097418,-439.096474,-439.142278,33.054,-1763.7910020381,-1773.8449512361,-1783.920863249,-1642.863742648
gdb_46036,N=C1CCC(O1)C1CC1,3.61757,1.07041,0.91354,3.3392,80.71,-0.2509,0.0344,0.2852,1322.6183,0.17263,-403.163614,-403.155301,-403.154357,-403.197206,31.746,-1935.719055403,-1948.2780205291,-1959.539924552,-1800.549851749
gdb_43702,N=C1CC2(O1)C1CC2C1,4.60937,1.22451,1.1008,2.911,78.18,-0.2555,0.0299,0.2854,1120.0699,0.149155,-401.901619,-401.894564,-401.89362,-401.933091,28.693,-1771.657454862,-1783.228720822,-1793.304632835,-1648.5288939
gdb_66663,CC12C3C4C1C4(C#C)N23,4.22082,1.27365,1.19286,2.1053,81.17,-0.2215,0.0152,0.2366,1073.231,0.122295,-363.462447,-363.45478,-363.453836,-363.494246,30.27,-1633.0915449911,-1642.5022974641,-1651.392217467,-1523.795164916
gdb_12989,CC12NC1COC2=O,2.78487,2.6908,1.626,5.0031,60.84,-0.2482,0.0057,0.2539,796.123,0.119929,-399.818729,-399.811799,-399.810855,-399.849689,26.06,-1487.1580519511,-1496.140843286,-1504.438394793,-1385.950262886
gdb_55509,CC(=O)C(=O)NC(=O)N,3.57925,0.98018,0.77594,3.7818,65.01,-0.2484,-0.0792,0.1693,1394.6852,0.110483,-491.167309,-491.157617,-491.156673,-491.203205,33.234,-1516.7670641161,-1524.016048084,-1532.3129720821,-1415.6508913651
gdb_63441,CC1(O)CC(C1)OC=O,4.815,0.73433,0.71266,4.9622,74.32,-0.2696,0.0101,0.2797,1598.2682,0.156461,-460.177824,-460.168303,-460.167359,-460.212889,34.829,-1820.2310440251,-1831.1427980261,-1841.811706044,-1692.4677015891
gdb_118542,CCC(CCO)NC=O,1.88139,1.03758,0.73316,2.5161,79.89,-0.2507,0.0303,0.281,1601.3048,0.192279,-441.512825,-441.501596,-441.500651,-441.550511,38.92,-2017.8336281251,-2030.3392549861,-2042.7865235101,-1871.606460873
gdb_103888,OCC1(O)CC1CC#C,3.07717,0.90992,0.79359,2.2364,77.98,-0.2564,0.0504,0.3068,1463.4024,0.156269,-422.967862,-422.957934,-422.95699,-423.003062,36.951,-1825.1538521301,-1835.810837477,-1846.479745495,-1697.731247081
gdb_6451,OC1CC(O)(C1)C#N,4.68593,1.40826,1.30988,1.9213,61.85,-0.2719,0.0058,0.2777,933.8744,0.118033,-399.792012,-399.784305,-399.783361,-399.823801,29.152,-1470.3928939981,-1478.88811084,-1487.185662347,-1369.7053098941
gdb_58397,CC(O)C(CC=O)C#N,2.17986,1.08256,0.7642,4.9358,73.4,-0.2629,-0.0369,0.2259,1450.4786,0.14417,-439.103996,-439.093567,-439.092623,-439.140505,35.852,-1761.9749909921,-1771.428414077,-1781.50432609,-1641.751169191
gdb_108607,CCC1=C(C(=O)OC1)C,2.79329,1.21984,0.91394,5.0747,79.83,-0.261,-0.0299,0.2311,1304.6755,0.158524,-423.096312,-423.086898,-423.085954,-423.131519,33.429,-1905.7573831801,-1916.7369081531,-1927.4058161711,-1778.3391706941
gdb_31204,CNc1c(nco1)C#N,2.39361,1.54035,0.94564,6.2034,73.37,-0.2185,-0.0095,0.2089,1162.4368,0.102082,-432.907915,-432.899669,-432.898724,-432.941491,28.838,-1478.742528752,-1486.0109654991,-1493.714265983,-1383.059956432
gdb_13509,CC(=O)C1NCC1O,3.27135,1.69014,1.39234,3.0497,64.76,-0.2319,-0.0117,0.2203,943.3952,0.140854,-400.985589,-400.977092,-400.976148,-401.019408,30.353,-1591.521583777,-1601.298173997,-1610.781717514,-1478.736881171
gdb_95827,CC1CCCC(C)OC1,2.66507,1.19315,0.89892,1.1373,89.43,-0.2396,0.0838,0.3234,1414.971,0.230034,-389.511287,-389.501651,-389.500707,-389.545169,37.652,-2301.805923476,-2317.9780854241,-2332.204969472,-2133.6993999211
gdb_6911,CC1(C)NC1CC#C,4.86021,1.06592,0.98756,1.843,78.35,-0.2399,0.0582,0.2981,1241.7256,0.162995,-327.876771,-327.867498,-327.866554,-327.910611,34.277,-1796.246395027,-1807.314398769,-1817.983934296,-1670.6159556821
gdb_125729,Cc1noc(=O)c(=O)o1,3.14474,1.51231,1.02775,4.5837,59.85,-0.2957,-0.093,0.2026,1057.3321,0.0754,-509.777036,-509.769326,-509.768381,-509.809885,27.245,-1284.4808025681,-1290.307851142,-1296.825159616,-1201.561135799
gdb_64985,CC1(CN1)C(=O)NC=O,3.36736,1.08209,0.89871,5.9839,71.67,-0.245,-0.0294,0.2155,1290.1293,0.135122,-455.173414,-455.164304,-455.16336,-455.207837,32.466,-1656.93123941,-1666.323166613,-1675.806082621,-1541.775807802
gdb_77808,CC12CCC(=O)C1C2O,2.34691,1.46256,1.33191,2.7198,75.97,-0.233,-0.0079,0.2251,1084.3937,0.158924,-423.050186,-423.041608,-423.040664,-423.083054,33.176,-1876.8129030461,-1888.3170255431,-1898.985933561,-1747.9269470091
gdb_98486,CCC(=O)C1(CC1)C#C,2.33033,1.33274,0.91741,1.8953,83.3,-0.2438,-0.0145,0.2292,1307.4773,0.155978,-385.873676,-385.863813,-385.862869,-385.908854,36.19,-1902.727142219,-1913.42554316,-1924.094451178,-1775.546755644
gdb_120855,COCC1CC1CCO,3.50926,0.60921,0.55298,1.019,84.13,-0.2483,0.0789,0.3273,2052.1806,0.203802,-425.392682,-425.381726,-425.380782,-425.430053,38.381,-2091.0469856821,-2104.6131027531,-2117.653994791,-1938.244779128
gdb_60012,CC(O)CC(O)CC#C,4.47935,0.70239,0.63488,2.2091,81.75,-0.2528,0.0398,0.2926,1768.119,0.179118,-424.195861,-424.185129,-424.184185,-424.231855,39.49,-1967.882656707,-1979.8122303061,-1991.667130334,-1827.5873320321
gdb_7813,OC1COCC(=O)C1,3.30929,1.76295,1.22001,2.8627,61.09,-0.2387,-0.0242,0.2144,948.6838,0.130537,-420.890216,-420.882716,-420.881772,-420.922094,28.007,-1543.9451064151,-1553.458770364,-1562.3493178761,-1436.679972973
gdb_7232,CC(=O)C(=O)NC=O,4.86168,1.28291,1.02137,3.2044,57.65,-0.2548,-0.0912,0.1636,1067.3502,0.093115,-435.803163,-435.794774,-435.79383,-435.836956,27.858,-1341.0570140081,-1347.3465367151,-1354.4580962121,-1254.74189604
gdb_132641,c1c(c(nc(n1)F)F)N,3.24744,1.38946,0.97399,4.4941,60.43,-0.2339,-0.0453,0.1886,1059.0574,0.078,-518.116253,-518.109254,-518.10831,-518.14777,26.436,-1279.680986227,-1285.9541937,-1292.472129683,-1195.995758478
gdb_26645,C#Cc1c[nH]c(c1N)O,3.3061,1.27815,0.92628,0.6995,77.71,-0.1857,0.0149,0.2006,1182.0295,0.112914,-416.806262,-416.797595,-416.796651,-416.839108,32.992,-1563.558527719,-1571.45196343,-1579.748887428,-1461.040499862
gdb_43184,O=C1C2CCC22OCC12,2.30086,2.0909,1.2741,2.1203,72.6,-0.2412,-0.0262,0.2149,982.1509,0.136534,-421.790949,-421.783756,-421.782812,-421.822679,28.154,-1714.4819723271,-1725.0780893011,-1734.561005309,-1598.2528728201
gdb_42167,O=C(C#C)C(C#C)C#N,1.76359,1.44934,1.23215,3.1386,71.35,-0.2853,-0.0901,0.1952,1099.124,0.073493,-398.286561,-398.277394,-398.276449,-398.321501,31.474,-1386.7308840821,-1391.6455345701,-1398.162843044,-1305.8914096481
gdb_8557,CC12CN3CC1(O)C23,2.97022,2.64941,1.71861,1.1978,67.76,-0.2184,0.0654,0.2838,795.8652,0.142244,-363.782144,-363.775048,-363.774104,-363.812836,28.26,-1600.533868035,-1611.1902258731,-1620.67376939,-1486.042968458
gdb_8678,CCC(C)(OC)C#N,2.45918,1.71063,1.3478,3.3447,71.92,-0.2793,0.0239,0.3032,1033.9485,0.162712,-365.073818,-365.064025,-365.06308,-365.107975,34.787,-1783.2193081871,-1793.9603797401,-1804.629287758,-1657.5317655231
gdb_81856,CC12CC(=O)C(O)C1N2,2.97354,1.43883,1.11615,2.5755,71.6,-0.258,-0.0394,0.2185,1105.6596,0.147273,-439.092318,-439.083965,-439.083021,-439.125089,32.146,-1754.6469408901,-1765.403072659,-1775.478984672,-1632.077490447
gdb_131388,c1c(c(n[nH]1)O)CC#N,3.39338,1.15284,0.86504,3.0871,67.12,-0.2348,0.0126,0.2474,1223.0942,0.102586,-432.903894,-432.895863,-432.894919,-432.937706,28.95,-1476.219315063,-1483.6226662451,-1491.326594238,-1380.684834867
gdb_98626,COC(=O)C1C2CCN12,4.19047,1.08038,0.98911,1.4624,73.91,-0.2386,-0.0022,0.2364,1244.8558,0.147743,-439.063746,-439.055234,-439.05429,-439.097683,30.913,-1736.7177537421,-1747.37411158,-1757.450023593,-1614.879978793
gdb_86952,OC1CC(OC=N)C1O,2.20559,1.57584,1.47563,2.4879,68.44,-0.2464,0.005,0.2513,1010.9478,0.148203,-476.203443,-476.195182,-476.194237,-476.236037,31.859,-1687.7030257521,-1698.51626084,-1708.591545344,-1564.7664825441
gdb_45146,O=C1CC2CC3(CN3)C12,2.81315,1.54623,1.17638,4.2598,76.63,-0.2303,-0.0179,0.2124,1070.0758,0.147868,-401.909221,-401.901556,-401.900612,-401.941879,29.923,-1776.4277782801,-1787.6162637501,-1797.692175763,-1654.0434429921
gdb_81091,CC1C2CC1(C=O)C2O,1.94518,1.585,1.17941,3.3689,77.3,-0.2415,-0.0288,0.2127,1141.8963,0.157794,-422.980176,-422.97125,-422.970306,-423.013853,33.463,-1832.880997956,-1844.1667473211,-1854.835655339,-1704.5026967001
gdb_49680,O=CC1C2COC(=O)N12,2.41258,1.87596,1.63473,5.9389,62.5,-0.2757,-0.0628,0.2128,877.1674,0.101088,-473.836048,-473.828796,-473.827851,-473.868088,26.352,-1457.8445965251,-1465.736777218,-1473.440077702,-1361.302336875
gdb_19564,C1OC11C2NC1C=C2,4.14261,2.14955,1.94882,0.954,64.81,-0.2238,-0.0003,0.2235,733.6905,0.120497,-362.578529,-362.572632,-362.571688,-362.608212,24.15,-1473.106242914,-1482.737878555,-1491.035430062,-1371.353148528
gdb_28311,Cc1c(cn2c1CC2)N,3.04553,1.45595,1.0125,1.7931,86.08,-0.1708,0.0494,0.2202,1183.8142,0.160753,-382.071385,-382.062649,-382.061705,-382.104626,32.858,-1865.9162092611,-1877.3211853361,-1887.990093354,-1737.1601475871
gdb_62873,CC1(O)C2OC1C1OC21,2.89828,1.90643,1.48415,1.5753,65.91,-0.2497,0.0528,0.3025,907.026,0.135871,-458.896384,-458.889389,-458.888445,-458.927266,29.187,-1643.9675309791,-1654.687267226,-1664.170183234,-1526.950280168
gdb_59431,CC(O)C1NC11COC1,3.305,1.01937,0.89264,3.174,75.64,-0.2419,0.0602,0.3021,1361.6784,0.169526,-440.228685,-440.219212,-440.218268,-440.263535,34.683,-1839.875840779,-1851.7062679561,-1862.968171979,-1705.240019775
gdb_28287,OC1=CN2C3CC3C2=N1,4.99623,1.31523,1.18917,2.7355,71.45,-0.2,-0.0011,0.1989,1013.4319,0.114944,-416.77599,-416.769422,-416.768477,-416.80676,26.51,-1544.562575271,-1553.7731523731,-1562.069448862,-1440.74183873
gdb_82302,CC1C2CC2OC1(C)C,2.18024,1.69277,1.3264,1.3256,84.03,-0.2233,0.078,0.3013,1119.246,0.204988,-388.290809,-388.281593,-388.280649,-388.323956,36.877,-2163.7966140881,-2178.4552243281,-2191.496116366,-2008.5998331901
gdb_11426,COC1CCC(=O)C1,4.45756,1.28995,1.05126,2.3885,68.48,-0.2375,-0.017,0.2205,1114.6738,0.153152,-384.966067,-384.957929,-384.956984,-384.99908,29.673,-1727.8755244231,-1738.766570627,-1748.84248264,-1608.207675596
gdb_67585,CC12C3CC4C(N13)C24O,2.33619,2.20689,1.51434,2.7304,74.06,-0.2176,0.07,0.2876,929.7461,0.148093,-401.89268,-401.885231,-401.884286,-401.924004,30.26,-1766.0481519111,-1777.372179325,-1787.447463829,-1642.8267196171
gdb_55856,CC(=O)OC1CC1(C)C,2.99843,1.00157,0.96315,1.6943,79.96,-0.2583,0.0161,0.2744,1384.6423,0.178901,-424.260908,-424.250348,-424.249404,-424.297598,37.637,-2008.70023463,-2020.737739777,-2032.592639805,-1868.841656219
gdb_111955,CCC1C=CN(C)C1=O,3.20768,1.16295,0.90777,2.9654,82.54,-0.2082,0.0,0.2082,1335.3281,0.170683,-403.202403,-403.192956,-403.192012,-403.236959,34.283,-1960.059502004,-1971.906871924,-1983.168775947,-1825.4952170261
gdb_8637,CCC(O)(C#C)C#N,2.52403,1.7752,1.38357,4.655,67.37,-0.2942,-0.0127,0.2815,958.8751,0.114992,-362.631215,-362.62183,-362.620886,-362.665186,32.768,-1506.1671820881,-1513.610066337,-1521.907617844,-1407.104846294
gdb_40588,C1CC1C1C2C3OC2C13,5.55618,0.98497,0.96495,1.9922,79.23,-0.2284,0.0798,0.3082,1268.3061,0.159568,-385.774209,-385.766941,-385.765997,-385.806325,29.139,-1840.310704516,-1852.6374913121,-1863.30639933,-1711.2088853831
gdb_11683,O=C1CC2(CC12)C#C,5.02506,1.44425,1.30989,2.7576,70.7,-0.2478,-0.0228,0.225,923.5125,0.10581,-345.362115,-345.355032,-345.354088,-345.393339,27.187,-1486.2513014461,-1494.2507861781,-1501.95534168,-1392.458786234
gdb_7406,CC(=O)C(C(=O)C)O,2.72455,1.70901,1.31999,4.4902,62.39,-0.2473,-0.0454,0.2019,978.4067,0.12593,-420.91073,-420.901293,-420.900349,-420.945721,32.264,-1556.8178260411,-1565.116005057,-1574.006552569,-1451.506128116
gdb_10265,CN(C)C(C=O)C#C,2.58102,1.70826,1.29362,2.6396,70.59,-0.233,-0.0305,0.2026,1008.675,0.138226,-363.812567,-363.803181,-363.802237,-363.846633,32.983,-1619.624574342,-1628.84393657,-1638.327480087,-1507.250890131
gdb_10543,CCOC1(CC1)C#N,2.98097,1.52655,1.14764,3.6218,69.93,-0.2727,0.0195,0.2922,1080.431,0.140507,-363.856257,-363.847642,-363.846697,-363.88979,30.824,-1647.0404425521,-1656.743614219,-1666.226530227,-1534.332296044
gdb_79870,CC1N2C3CCC2C13O,2.81648,1.58819,1.3604,1.6317,78.75,-0.2361,0.0722,0.3083,1044.456,0.172137,-403.099052,-403.091055,-403.090111,-403.131018,31.963,-1895.205819345,-1907.963077315,-1919.224981338,-1759.016286057
gdb_13404,CCCC1CCCO1,5.36447,1.00087,0.90072,1.4664,78.96,-0.2374,0.0872,0.3246,1371.0478,0.201001,-350.224637,-350.215667,-350.214723,-350.259248,32.46,-2026.121139488,-2040.0449366891,-2052.493460231,-1880.9701501711
gdb_100966,CCC(C)C1(C)CC1O,2.22509,1.07184,0.99021,1.3349,88.94,-0.2495,0.0806,0.3301,1432.4199,0.226437,-389.484702,-389.473545,-389.4726,-389.520514,41.912,-2285.1235967111,-2300.3413174701,-2314.567574009,-2118.2281655261
gdb_50892,N=COC(=O)NCC#C,4.9474,0.69165,0.64635,1.7354,72.22,-0.2713,-0.0008,0.2706,1675.6566,0.110704,-453.946513,-453.936988,-453.936044,-453.982654,32.563,-1514.891439715,-1522.245845195,-1530.542769193,-1414.185030341
gdb_91561,CC1CC2NC12CC#C,2.78894,1.25747,1.02889,1.76,84.36,-0.2263,0.0457,0.272,1231.1393,0.169714,-365.938091,-365.928951,-365.928007,-365.972082,34.922,-1930.877195959,-1942.917838651,-1954.179742674,-1796.2143920681
gdb_116813,CCN=COCCC#N,4.42365,0.55688,0.5202,2.8032,81.57,-0.2593,0.0095,0.2688,2091.5904,0.157416,-419.21642,-419.206169,-419.205225,-419.253516,35.139,-1820.2511243131,-1830.704796744,-1841.373704762,-1693.658086162
gdb_42051,C1OC2COCCCC12,2.82353,1.46394,1.06356,2.3139,77.55,-0.2359,0.071,0.3069,1159.816,0.185325,-424.211028,-424.203154,-424.202209,-424.243661,30.848,-1977.4000857101,-1991.123080031,-2002.97735255,-1834.995703286
gdb_47771,O=C1CNCCC1C#N,2.02375,1.66914,1.23643,3.8548,72.58,-0.2336,-0.0447,0.1889,1066.569,0.138042,-418.03755,-418.029437,-418.028493,-418.07058,30.17,-1708.3512093971,-1718.369390582,-1727.85230659,-1592.577681424
gdb_102376,CCC(CC)(CO)C#C,1.67737,1.47589,1.0444,1.1956,87.37,-0.2599,0.0502,0.3101,1324.845,0.202275,-388.25986,-388.248346,-388.247402,-388.29648,41.938,-2144.3758380471,-2157.5924326051,-2170.633324643,-1991.358395906
gdb_86684,OC1CC(C=O)C11CO1,2.64415,1.27101,0.98489,3.8002,70.31,-0.2517,-0.0297,0.2219,1191.9559,0.13342,-458.929193,-458.920339,-458.919394,-458.963385,32.01,-1664.5554737601,-1674.108670776,-1683.590959275,-1549.6152777391
gdb_111456,CCC1C2CC2C=C1C,2.0629,1.61207,1.01206,0.2578,91.39,-0.2152,0.0287,0.244,1274.2835,0.206209,-351.166583,-351.157412,-351.156468,-351.200248,35.741,-2222.519533817,-2237.2070094711,-2250.247901509,-2067.903826253
gdb_10578,CN1CC1(C#C)C#N,2.63168,1.9938,1.36307,4.8411,69.79,-0.258,-0.0085,0.2494,916.5376,0.105016,-341.523379,-341.51526,-341.514316,-341.555621,29.443,-1426.570802983,-1433.9195608821,-1441.624116384,-1333.056901767
gdb_118190,CCCC(O)CC(C)=O,4.01876,0.64721,0.60973,3.5073,83.73,-0.2374,-0.0079,0.2295,1933.9691,0.202065,-425.456414,-425.444943,-425.443999,-425.494436,40.376,-2131.0393892701,-2144.2823392061,-2157.3232312441,-1978.645691075
gdb_81669,CC1C2CN1CC(=N)O2,3.53236,1.33685,1.24816,2.975,76.57,-0.2269,0.0212,0.2481,1081.4868,0.161295,-419.187429,-419.17978,-419.178836,-419.219419,30.489,-1802.0590108941,-1814.1454617431,-1824.814369761,-1672.2619117891
gdb_101547,CC(CO)NC(=O)C=O,2.43794,1.01522,0.82172,3.3467,71.12,-0.2458,-0.0706,0.1752,1422.4243,0.145257,-476.257597,-476.247367,-476.246423,-476.294124,35.317,-1721.685148138,-1731.262818005,-1741.338730018,-1601.2165978271
gdb_7817,CC1CCOC(C)=N1,3.22422,1.81643,1.24247,1.6793,73.63,-0.238,0.0318,0.2698,1017.0915,0.166089,-365.097415,-365.089258,-365.088313,-365.129782,30.532,-1798.0266380601,-1809.794314337,-1820.463222355,-1671.215854286
gdb_68588,CC1(O)C2CC1(C)OC2,2.10585,1.86009,1.59653,2.8185,78.09,-0.2271,0.0674,0.2944,1009.6634,0.181527,-424.212914,-424.204086,-424.203142,-424.245376,35.321,-1978.5835676841,-1991.7079184191,-2003.562818447,-1836.0718812211
gdb_43665,N=C1CC(CC2CO2)O1,5.44521,0.75115,0.71981,2.4091,74.19,-0.2653,0.0242,0.2895,1560.047,0.147243,-439.061108,-439.052638,-439.051694,-439.095457,30.876,-1735.062385,-1745.7450982161,-1755.821010229,-1613.4831437591
gdb_129860,NC1=CC2=C(N1)ON=N2,3.29169,1.27344,0.91996,5.5005,77.76,-0.1822,-0.0573,0.1249,1156.4323,0.089983,-448.946584,-448.938629,-448.937685,-448.979031,29.472,-1354.403502929,-1360.965364542,-1368.07629653,-1264.389846915
gdb_105267,COC1(CC1C)C1CN1,2.05444,1.46276,1.09443,1.3857,82.4,-0.2399,0.0843,0.3242,1244.5502,0.1929,-404.294458,-404.284484,-404.28354,-404.329784,36.703,-2017.4822230851,-2030.7760012501,-2043.223897283,-1870.0301582651
gdb_84405,OC1C=CC(O)C2OC12,3.09453,1.43393,1.14109,0.9497,68.72,-0.2609,-0.0016,0.2593,1065.7957,0.136611,-458.94497,-458.937098,-458.936154,-458.977382,30.646,-1674.4556832531,-1684.625094107,-1694.108010115,-1558.398521212
gdb_105272,OCC1(CC1O)C1CC1,2.58727,1.21289,1.04548,2.3742,78.32,-0.2486,0.0649,0.3134,1251.1108,0.182079,-424.186831,-424.17757,-424.176625,-424.220819,35.864,-1962.216250437,-1975.0688897751,-1986.923162294,-1820.6621427081
gdb_23536,ON=C1C2NC2C1C#C,2.02364,1.79787,1.06745,2.2615,75.77,-0.236,0.0001,0.2361,1097.3678,0.110935,-416.66844,-416.660216,-416.659272,-416.701314,31.125,-1477.073982321,-1485.245404519,-1493.542328517,-1374.5735247161
gdb_31566,COc1cc(c([nH]1)O)N,3.41286,1.09507,0.83686,0.7223,73.01,-0.158,0.0612,0.2192,1334.2889,0.135513,-455.151422,-455.141895,-455.140951,-455.185457,34.791,-1643.1310614821,-1652.2613174321,-1661.74423344,-1527.732156382
gdb_53554,CC#CCC12CCC1N2,4.19407,0.78599,0.7504,1.4769,87.87,-0.2383,0.0587,0.297,1613.4489,0.170321,-365.951153,-365.941625,-365.940681,-365.987983,34.134,-1939.073718517,-1950.8708877171,-1962.13279174,-1806.1924126771
gdb_100465,CCC(O)C#CC(C)O,3.54828,0.61778,0.55316,1.3102,85.23,-0.2561,0.0307,0.2869,2055.7685,0.178901,-424.197179,-424.185667,-424.184723,-424.23545,40.296,-1968.7097135691,-1980.1498301481,-1992.004730176,-1829.843226887
gdb_35470,C#CC1CC2NC2C=C1,3.93275,1.15171,0.96945,1.9186,83.34,-0.2405,0.006,0.2466,1213.9266,0.148932,-364.759157,-364.75129,-364.750346,-364.79153,31.137,-1818.9371204671,-1829.999476628,-1840.075388641,-1696.6299687861
gdb_110312,CC1CC2(O)C(CO)C12,1.93592,1.45904,1.00707,0.7749,78.77,-0.2237,0.0655,0.2892,1265.4524,0.181166,-424.183755,-424.174022,-424.173078,-424.218075,36.689,-1960.2860327531,-1972.842487843,-1984.697387871,-1818.940258012
gdb_108026,COC12CC3C4C3C1C24,3.9128,1.4555,1.33285,1.1069,77.22,-0.2165,0.085,0.3015,1017.0151,0.160194,-385.82886,-385.821604,-385.82066,-385.860412,29.568,-1874.6046988751,-1886.9390157791,-1897.607923797,-1745.1489646661
gdb_105443,OCC1(CN=CO1)C#C,2.30699,1.54596,1.20562,0.2424,70.6,-0.2594,0.009,0.2684,1066.3748,0.123304,-437.853299,-437.844753,-437.843809,-437.886758,31.552,-1605.002987133,-1613.8609041771,-1622.7508241801,-1496.236224654
gdb_116589,CCN=C1CNC(=O)N1,4.40998,0.86559,0.73387,1.5394,77.47,-0.2428,0.0047,0.2475,1525.852,0.148405,-435.333365,-435.324188,-435.323243,-435.368373,32.763,-1745.030992974,-1755.269429818,-1765.344714322,-1623.505089998
gdb_12852,CC12CCC1OCC2,2.82676,2.26184,1.75843,1.4461,73.44,-0.2393,0.0813,0.3207,862.9404,0.178595,-349.008744,-349.001316,-349.000372,-349.040211,29.37,-1890.988958865,-1904.103269456,-1915.365800988,-1757.2360430241
gdb_86244,CC1CC(O)C(C1)C=O,2.01648,1.34639,0.88201,3.0203,79.25,-0.2468,-0.0157,0.2311,1351.6841,0.181709,-424.254075,-424.244541,-424.243597,-424.289115,35.226,-2004.4124656331,-2017.0937950141,-2028.9486950421,-1863.518497372
gdb_122308,CCOCC12CN1CC2,3.84037,0.84345,0.77248,1.7913,83.78,-0.229,0.0894,0.3184,1589.0206,0.193553,-404.296774,-404.287279,-404.286335,-404.331982,34.844,-2018.9355339291,-2032.529888905,-2044.977784938,-1871.409423047
gdb_77550,CC12CC(N1)(C=O)C2O,2.97966,1.28984,1.07668,3.0693,74.63,-0.2466,-0.0379,0.2087,1154.7735,0.146321,-439.029961,-439.021331,-439.020387,-439.063247,32.557,-1715.5173621771,-1726.099673953,-1736.1755859661,-1593.271078869
gdb_50296,O=CC1OC2CC1C=C2,3.35426,1.41576,1.33997,3.1514,71.89,-0.2406,-0.029,0.2115,997.6602,0.13707,-421.827646,-421.820566,-421.819622,-421.859572,27.852,-1737.5096701001,-1748.176695591,-1757.659611599,-1621.403562357
gdb_22253,CC(O)C(=N[O-])C(N)=[NH2+],2.23907,1.37337,1.0123,6.079,76.25,-0.1776,-0.0336,0.144,1212.9017,0.144719,-472.367608,-472.357982,-472.357038,-472.401533,36.527,-1629.8429308981,-1639.798988692,-1649.874900705,-1507.381412003
gdb_76841,CC1C(O)C2N1CC2=O,2.62294,1.5595,1.28943,3.7423,71.94,-0.2266,-0.0241,0.2025,1038.6284,0.146367,-439.048101,-439.039617,-439.038672,-439.081378,32.105,-1726.900375437,-1737.574303527,-1747.649588031,-1604.648444548
gdb_429,OC1CNC1=O,5.28799,4.0728,2.50583,2.5208,43.41,-0.2475,0.0204,0.2679,495.5449,0.08494,-322.436757,-322.430835,-322.429891,-322.46623,20.351,-1055.505906013,-1061.565760426,-1067.492582931,-984.990209647
gdb_60193,CC(O)CC1OC1C#N,2.59934,0.97872,0.80741,3.4804,72.59,-0.2777,-0.0023,0.2755,1435.9141,0.145352,-439.073934,-439.064281,-439.063337,-439.109475,34.491,-1743.1108154341,-1753.0511855031,-1763.127097516,-1622.279564921
gdb_22599,CN1C2CC1(C)C2=NO,2.33648,1.37567,1.28558,0.4596,81.0,-0.2253,0.0269,0.2522,1128.6677,0.157159,-419.088003,-419.078854,-419.077909,-419.121406,34.658,-1739.6683010601,-1750.813488409,-1761.481768918,-1610.757872172
gdb_105767,C1COC(O1)(CN)C#N,2.34295,1.51888,1.24098,4.4844,68.19,-0.2516,0.0269,0.2784,1080.8487,0.136218,-455.141719,-455.132725,-455.131781,-455.176151,31.876,-1637.0423416551,-1646.507059902,-1655.98997591,-1521.892557628
gdb_87519,CC1CC11C2CC1OC2,3.30414,1.33949,1.24193,1.756,82.6,-0.2315,0.0897,0.3212,1118.9053,0.183736,-387.051969,-387.044087,-387.043143,-387.084028,31.897,-2014.2649844421,-2027.9835862001,-2039.838486228,-1871.7564355241
gdb_50429,O=CC1CC=CC2NC12,3.20943,1.29121,1.02923,2.7842,77.84,-0.2359,-0.0211,0.2147,1154.1956,0.149083,-401.942882,-401.935048,-401.934104,-401.975827,29.879,-1797.5503587291,-1808.6327951781,-1818.708707191,-1675.3461185241
gdb_34999,C#CC1C2CC=CCN12,2.32429,1.63398,1.55956,1.1136,82.15,-0.2225,0.0308,0.2533,992.8185,0.148288,-364.757643,-364.749706,-364.748762,-364.790102,31.001,-1817.987071841,-1829.0055023721,-1839.081414385,-1695.7338859341
gdb_28340,Cc1ccc(c(=O)[nH]1)N,3.19982,1.35903,0.96039,3.0471,83.89,-0.1815,-0.015,0.1665,1194.6149,0.13811,-418.095503,-418.087278,-418.086334,-418.127929,31.954,-1744.7172384741,-1754.6651386511,-1764.1480546591,-1628.564695065
gdb_9581,CC1(NC1C#C)C=O,4.0993,1.41513,1.22823,2.0718,70.57,-0.2579,-0.0475,0.2103,987.2632,0.116255,-362.616136,-362.60779,-362.606846,-362.64875,30.112,-1496.704973877,-1504.7998399771,-1513.097391484,-1396.79110837
gdb_52595,CC#CC(C)(C#N)C#N,2.05581,1.10179,0.91973,5.0645,78.85,-0.2899,-0.011,0.2789,1361.6938,0.109627,-379.661123,-379.650929,-379.649985,-379.697826,34.275,-1609.158351731,-1616.0942087081,-1624.391132706,-1509.3166497591
gdb_91441,OC1CC2CN(C=O)C12,2.91856,1.33293,1.05279,3.555,73.73,-0.2483,0.015,0.2633,1146.7778,0.148381,-439.074612,-439.066513,-439.065568,-439.107847,30.438,-1743.536266536,-1754.451785591,-1764.527070095,-1621.2579802691
gdb_4432,Cc1c(oc(=O)o1)C,3.41118,1.93769,1.25505,5.2013,60.67,-0.231,0.0198,0.2508,925.157,0.106176,-419.746827,-419.739287,-419.738343,-419.778632,26.965,-1454.3098383281,-1462.021296429,-1469.725851931,-1360.369858501
gdb_91731,OC1CC2OC1CC2=O,2.61471,1.59431,1.48383,3.2988,66.53,-0.2328,-0.0169,0.2159,960.5454,0.137368,-458.985592,-458.978282,-458.977338,-459.017399,28.958,-1699.9463538511,-1710.468424763,-1719.951340771,-1583.509548865
gdb_97775,CCC#CC1NC1(C)C,4.28823,0.6445,0.61169,1.3817,95.07,-0.2278,0.0465,0.2743,1961.2853,0.191897,-367.176898,-367.166049,-367.165105,-367.213906,38.999,-2080.388117808,-2093.1334531071,-2105.58134914,-1934.2475467981
gdb_41243,C1CC23OC4C(CC24)C13,2.89813,2.08007,1.67302,1.5957,77.84,-0.2333,0.0739,0.3072,880.161,0.162148,-385.809807,-385.803638,-385.802694,-385.839847,27.314,-1862.648769898,-1875.665189085,-1886.334097103,-1732.244242081
gdb_20364,c1[nH]nc(n1)C2CC2,6.15801,1.45961,1.30086,2.251,66.77,-0.2395,0.0098,0.2492,932.5742,0.122061,-358.858735,-358.852111,-358.851167,-358.890354,24.595,-1488.062919929,-1497.237729018,-1505.535280525,-1387.1644928011
gdb_63079,CC1(C)C2OC=NC12C,2.33162,1.76918,1.36328,1.4473,78.6,-0.2334,0.0182,0.2516,1048.4315,0.169938,-403.156171,-403.147157,-403.146213,-403.189216,34.362,-1931.048505916,-1943.167587233,-1954.429491256,-1795.536054839
gdb_92976,CC1CC=CC1C1CO1,2.92787,1.32808,1.08078,1.7352,83.09,-0.2385,0.0254,0.2639,1192.614,0.183032,-387.077576,-387.068996,-387.068052,-387.110991,32.962,-2030.3336074051,-2043.6142078811,-2055.469107909,-1888.6759606911
gdb_24529,c1cnc-2[nH]ccnc12,3.91457,1.77711,1.22224,3.5876,81.01,-0.2154,-0.07,0.1454,930.4704,0.106247,-395.788692,-395.78286,-395.781916,-395.818705,23.929,-1540.604876008,-1549.3887469901,-1557.092674983,-1442.942512793
gdb_42296,C#CC(=O)N1CCC1=O,2.65528,1.49816,0.96955,2.0147,71.93,-0.2674,-0.0607,0.2067,1134.359,0.099513,-436.695008,-436.686613,-436.685669,-436.728708,29.618,-1506.016579928,-1513.1921453431,-1520.896073336,-1410.77200889
gdb_12627,CC1C=CC(O)C1=O,3.26445,1.98365,1.35226,2.4846,65.74,-0.2516,-0.0285,0.223,906.7439,0.129643,-383.766267,-383.758453,-383.757508,-383.798491,28.884,-1602.8418461371,-1612.159099769,-1621.049019772,-1496.0498544811
gdb_116443,CC1OCCOC1CO,2.57003,1.31247,1.00561,1.7126,74.42,-0.2404,0.0799,0.3203,1237.3725,0.183269,-461.356667,-461.347704,-461.34676,-461.390065,34.383,-1932.1140161981,-1945.153025709,-1957.007925737,-1789.933654487
gdb_7603,CC1(CC1O)C(N)=O,3.38356,1.60989,1.3122,2.4762,65.17,-0.2435,0.0323,0.2758,965.0639,0.140378,-401.021318,-401.012138,-401.011194,-401.055338,33.039,-1613.9418528381,-1623.289854411,-1632.773397928,-1501.283279541
gdb_5010,c1coc(=O)c(n1)N,3.43919,2.50876,1.45065,1.8458,61.38,-0.2175,-0.0525,0.165,777.0293,0.085007,-414.716013,-414.709121,-414.708177,-414.748337,24.777,-1274.441286077,-1280.781637013,-1287.300200505,-1193.837755027
gdb_25703,CC#CCc1ccco1,4.22773,0.79425,0.74196,0.4097,83.15,-0.2167,0.019,0.2357,1575.9956,0.135387,-384.696542,-384.687503,-384.686559,-384.733162,31.472,-1791.9165829271,-1801.3549457961,-1810.837861804,-1679.0120261021
gdb_81279,CC1C2CC1C(=O)C=C2,2.74615,1.56036,1.26178,3.682,81.21,-0.2339,-0.0471,0.1868,1061.9393,0.161244,-385.91194,-385.904406,-385.903461,-385.943585,30.354,-1926.7381465951,-1938.8980159971,-1949.566296506,-1797.3407707231
gdb_52356,N=COCCC#CC=O,14.30491,0.41053,0.40107,3.6791,80.79,-0.2723,-0.0676,0.2047,2509.6592,0.121183,-437.854671,-437.844303,-437.843358,-437.89403,32.787,-1605.863929481,-1613.578525127,-1622.467817621,-1500.799470102
gdb_13547,CC1NC1C(O)C#N,3.77575,1.35611,1.10209,4.3352,65.76,-0.2675,0.0094,0.2769,1067.3968,0.129566,-379.899757,-379.891049,-379.890105,-379.933586,30.631,-1525.732912708,-1534.4885457851,-1543.379093297,-1419.587882831
gdb_46698,O=C1COC2C3NC1C23,3.00017,1.83695,1.39952,3.4034,67.28,-0.2288,-0.0263,0.2025,913.7356,0.126154,-437.838189,-437.831456,-437.830512,-437.869405,26.832,-1595.5213261431,-1605.516917004,-1614.406837007,-1485.347060977
gdb_36288,C#CCC1C2CCC1O2,3.59803,1.08019,1.07002,1.4412,79.59,-0.2454,0.0516,0.297,1211.0459,0.160046,-385.834619,-385.826693,-385.825748,-385.867464,31.248,-1878.218523206,-1890.1324090801,-1900.800689589,-1749.5741581341
gdb_96624,CN=C(C(=O)N1CC1)N,2.74859,1.26091,0.89008,1.9318,77.73,-0.2351,-0.032,0.2031,1300.7866,0.146808,-435.267692,-435.258155,-435.257211,-435.302305,34.237,-1703.820594417,-1713.833128021,-1723.909040034,-1582.046825386
gdb_125381,Cc1c[nH]nc1CCO,2.95745,1.01527,0.80716,2.6063,77.96,-0.2311,0.0257,0.2568,1420.0979,0.160053,-419.231867,-419.222406,-419.221462,-419.267116,33.816,-1829.944255836,-1840.893660377,-1851.562568395,-1702.192208562
gdb_76687,OC1C(O)C1CC1CC1,3.33805,0.86966,0.82908,1.9795,79.06,-0.2303,0.0534,0.2837,1492.6696,0.181737,-424.182443,-424.172949,-424.172005,-424.217408,35.788,-1959.462740945,-1972.169170686,-1984.024070714,-1818.521709509
gdb_43341,O=C1C=CC2CC=CC12,2.99254,1.69724,1.22848,3.5629,78.84,-0.2271,-0.0448,0.1823,1004.1653,0.1386,-384.739829,-384.732901,-384.731957,-384.771381,27.387,-1819.07956501,-1829.8425993781,-1839.325515386,-1702.9947925731
gdb_75893,CC1C(=N)OCC1(C)O,2.42996,1.49175,1.23306,4.121,75.91,-0.2523,0.0323,0.2847,1116.0321,0.170134,-440.312273,-440.303031,-440.302087,-440.345735,35.468,-1892.328063071,-1904.303444827,-1915.56534885,-1756.821259575
gdb_13422,CC#CC1C(C)C1O,3.35545,1.22341,1.13431,1.5562,77.72,-0.2342,0.0451,0.2793,1165.4139,0.151188,-347.769011,-347.759327,-347.758383,-347.804367,33.517,-1740.896963682,-1750.8185084811,-1760.895048003,-1622.9553921141
gdb_62249,OC(CCOC=O)C#N,4.62104,0.59157,0.5576,2.7708,67.85,-0.29,-0.0052,0.2848,1863.1514,0.121898,-475.04449,-475.034648,-475.033704,-475.081256,32.943,-1588.3012075891,-1596.34524546,-1605.2351654631,-1481.353593701
gdb_88091,OC1CC11CCC2NC12,3.21367,1.25589,1.16713,1.9655,78.61,-0.2268,0.0768,0.3036,1141.3465,0.172702,-403.115049,-403.107064,-403.10612,-403.147338,32.088,-1905.2440808181,-1918.0088688961,-1929.270772919,-1769.2572329371
gdb_14339,CC1=NC2CCC2O1,4.56833,1.78166,1.52497,1.2155,68.48,-0.2362,0.0275,0.2638,877.6177,0.143626,-363.881134,-363.874096,-363.873151,-363.91258,26.594,-1662.650983945,-1673.3437373051,-1682.826653313,-1548.633226154
gdb_111416,CCC1C2OC2C1OC,1.95578,1.63415,1.03842,2.182,78.87,-0.2434,0.0732,0.3166,1238.2387,0.180759,-424.175794,-424.166307,-424.165363,-424.210427,34.648,-1955.2904336041,-1968.0012559081,-1979.8561559361,-1814.14106918
gdb_11744,CC1CC2(CO)CN12,4.84207,1.39823,1.28215,2.5829,71.19,-0.2354,0.0786,0.314,1017.0303,0.165894,-365.018093,-365.010134,-365.00919,-365.050073,30.616,-1748.2513691621,-1760.1432922211,-1770.812827748,-1621.1977394051
gdb_12279,CC1OC(CO)C1O,2.98799,1.59371,1.31207,1.923,63.54,-0.2525,0.0452,0.2977,996.6159,0.152615,-422.051372,-422.042668,-422.041724,-422.084879,31.693,-1644.7293269051,-1655.2645755061,-1665.341115028,-1525.1154438521
gdb_39698,C1OC11C2C3C2C2C3C12,3.78186,1.68096,1.53821,1.9269,73.89,-0.2237,0.0751,0.2989,896.8565,0.137652,-384.615773,-384.609628,-384.608684,-384.646007,26.36,-1741.233308506,-1752.487682421,-1761.970598429,-1624.321479207
gdb_27888,Cc1cc(nc(c1)O)C,1.94265,1.73621,0.92732,1.401,83.66,-0.2246,-0.0121,0.2125,1256.2171,0.147925,-402.041132,-402.032263,-402.031318,-402.076045,32.482,-1859.2031179791,-1869.636082613,-1879.711367117,-1738.2338154861
gdb_130417,NCC1=NC(=N)NN=N1,2.97576,1.35526,0.94097,2.6387,72.16,-0.2496,-0.0902,0.1594,1179.6673,0.114242,-446.271675,-446.263506,-446.262562,-446.305194,29.407,-1397.183301495,-1405.387354161,-1413.684278159,-1294.111183191
gdb_80369,CC1C2N1CC2(O)C#N,2.359,1.69659,1.1968,1.5483,72.26,-0.25,0.004,0.254,1051.004,0.135045,-417.962552,-417.954002,-417.953058,-417.995395,32.306,-1661.2892894151,-1671.0332491671,-1680.516165175,-1545.398417259
gdb_29152,NC1=CC(O)=COC1=N,3.14695,1.39965,0.96941,1.9632,76.21,-0.1814,-0.0254,0.156,1134.1415,0.113574,-453.974753,-453.966847,-453.965903,-454.006743,31.218,-1532.6122938751,-1540.982636426,-1549.2795604241,-1429.301094642
gdb_7486,C1C(CO1)(CC=O)O,3.50096,1.52382,1.32434,2.7282,60.85,-0.2499,-0.0293,0.2206,951.1049,0.128207,-420.85495,-420.846709,-420.845764,-420.888375,29.118,-1521.815374021,-1530.864053801,-1539.753973804,-1415.5209970021
gdb_109368,C1CNC(=O)C(=C1)CO,2.51052,1.40152,0.9285,2.4784,75.55,-0.2383,-0.0237,0.2147,1233.472,0.149127,-439.13025,-439.121582,-439.120638,-439.163746,32.1,-1778.4496122781,-1789.008078712,-1799.083990725,-1656.33510586
gdb_42183,O=C(C#C)C12CC(C1)C2,3.05369,1.32069,1.08211,2.9927,80.21,-0.2563,-0.0601,0.1962,1134.3079,0.135321,-384.615802,-384.60774,-384.606796,-384.649079,30.511,-1741.251506267,-1751.3029454291,-1760.785861437,-1626.249186855
gdb_94465,CC1OCC11CCOC1,3.00975,1.24956,1.09451,1.7025,77.47,-0.2454,0.0677,0.3131,1195.9993,0.183284,-424.212776,-424.204099,-424.203155,-424.247412,32.383,-1978.4969714421,-1991.7160760361,-2003.570976064,-1837.349489545
gdb_82977,CC1C2OC3COC1C23,2.54394,1.98371,1.63372,1.847,73.57,-0.2428,0.0727,0.3154,921.0732,0.161044,-423.001531,-422.994317,-422.993373,-423.033101,28.704,-1846.2814526511,-1858.6414974241,-1869.310405442,-1716.580989932
gdb_21206,Cc1[nH]nc(n1)NC,6.81592,1.29283,1.1055,1.8567,68.16,-0.1977,0.0288,0.2265,1073.6703,0.132102,-376.137588,-376.129298,-376.128353,-376.171006,28.902,-1514.098895848,-1523.116200178,-1532.006120181,-1407.335769606
gdb_44386,N=C1OC2C3CN(C3)C12,3.75472,1.60614,1.44705,3.4748,72.35,-0.2435,0.0119,0.2554,925.7957,0.139646,-417.957608,-417.95138,-417.950436,-417.988088,26.028,-1658.186884919,-1669.387920569,-1678.870836577,-1540.813208996
gdb_71531,CC12OC3C1CC23C#N,2.56559,1.58374,1.42647,4.4522,74.19,-0.2557,0.0104,0.2661,986.0365,0.123494,-400.678934,-400.671305,-400.670361,-400.710923,29.347,-1632.2632331111,-1641.6972034171,-1650.58712342,-1522.830056074
gdb_11042,CC1OCC2(C)CC12,4.03057,1.68222,1.42542,1.4852,74.89,-0.2466,0.093,0.3396,964.1023,0.177367,-349.011212,-349.003272,-349.002327,-349.042872,30.977,-1892.537651077,-1905.33067706,-1916.592581083,-1758.905844473
gdb_19965,CC1CCC1C1CC1,3.61372,1.41204,1.15418,0.0637,82.14,-0.2601,0.0847,0.3447,1131.8606,0.201008,-313.050303,-313.041881,-313.040937,-313.083252,32.422,-2053.400838245,-2067.6691378871,-2080.117661429,-1907.4629526421
gdb_22987,CC(=NO)C1NCC1=O,2.63655,1.21694,0.93106,2.5014,72.73,-0.2431,-0.0239,0.2192,1259.3687,0.133344,-455.089862,-455.080368,-455.079424,-455.125642,33.427,-1604.501607442,-1613.652571189,-1623.135487197,-1490.197705547
gdb_98844,CNC(=O)C1CCN1C,3.03643,1.09945,0.98991,2.8537,81.24,-0.2017,0.0224,0.2241,1321.904,0.182375,-420.412265,-420.402226,-420.401281,-420.448122,35.653,-1942.803004504,-1955.166814331,-1967.02108685,-1802.06152093
gdb_110712,CCN1C2C=CC1C2O,2.46629,1.52791,1.18576,2.0871,80.46,-0.1947,0.0142,0.2089,1131.617,0.170309,-403.078859,-403.070334,-403.06939,-403.111789,33.537,-1882.5345301081,-1894.9604633261,-1906.222367349,-1746.949915496
gdb_24393,c1c[nH]c2c1OC=NC2,3.76063,1.64628,1.1531,2.8372,71.87,-0.1964,0.0175,0.2139,985.7167,0.116587,-416.848078,-416.841422,-416.840478,-416.879183,26.148,-1589.798444063,-1598.953800373,-1607.250724371,-1486.187923037
gdb_514,C(C#CC#N)O,28.35195,1.3265,1.27733,5.7112,52.46,-0.2849,-0.0526,0.2323,831.3517,0.060584,-284.062954,-284.056563,-284.055619,-284.092997,20.574,-957.959631963,-961.948706676,-966.689537171,-901.428601171
gdb_130219,C(CO)c1c(n[nH]n1)N,3.17247,1.25241,0.93102,1.9648,70.83,-0.1988,0.0153,0.2141,1209.4946,0.138205,-451.327292,-451.318612,-451.317668,-451.361185,32.141,-1592.615959473,-1602.277088037,-1611.760004045,-1476.767757929
gdb_66068,OC1(COC1C#C)C=O,2.79179,1.28625,1.08258,0.4,68.79,-0.2669,-0.054,0.2129,1118.5919,0.109327,-457.705107,-457.696416,-457.695472,-457.738813,31.634,-1524.2821119001,-1532.160487395,-1540.457411393,-1422.407908277
gdb_44186,O=C1CN2C(CC12)C#N,5.11081,1.03348,0.93442,2.3297,70.33,-0.2646,-0.0517,0.2129,1188.8824,0.11266,-416.783641,-416.776056,-416.775112,-416.816456,27.986,-1549.36364663,-1557.9360470791,-1566.232971077,-1446.8261659941
gdb_44049,O=C1CC23CCC12CC3,2.48646,1.68804,1.54543,2.8597,78.42,-0.2364,-0.0233,0.213,982.9053,0.159148,-385.845807,-385.838074,-385.83713,-385.878183,30.661,-1885.239093898,-1897.274089009,-1907.942997027,-1756.300427105
gdb_116856,COCC#CC(=N)OC,5.10244,0.54178,0.49436,0.9183,83.77,-0.2524,-0.0169,0.2355,2214.9958,0.144646,-439.034304,-439.023762,-439.022817,-439.071796,35.267,-1718.2426337641,-1727.625148332,-1737.700432836,-1598.63565331
gdb_108554,CCC12COC3CN1C23,3.27452,1.42091,1.24324,0.6057,77.35,-0.2303,0.0823,0.3126,1089.7174,0.172339,-403.10531,-403.097519,-403.096574,-403.137575,30.831,-1899.132770667,-1912.019295491,-1923.280572005,-1763.1308625701
gdb_102844,CCC(CC#N)OC=O,1.82208,1.2742,0.79846,5.9077,73.8,-0.2864,-0.0023,0.2842,1415.8296,0.145145,-439.129418,-439.119346,-439.118402,-439.165649,34.426,-1777.92752479,-1787.6049685881,-1797.6808806011,-1657.529255487
gdb_115373,CC1CCC(CO)CC1,3.07547,0.96134,0.85583,1.2267,88.4,-0.2612,0.0779,0.3391,1486.0988,0.230627,-389.516102,-389.506387,-389.505443,-389.550297,37.776,-2304.8273793111,-2320.9499680481,-2335.176852096,-2136.9172660731
gdb_95253,OC1COC2CC2OC1,2.71207,1.59875,1.26901,2.5987,71.33,-0.2464,0.0716,0.318,1040.276,0.160211,-460.131652,-460.123794,-460.12285,-460.163668,31.293,-1791.2576984771,-1803.212999945,-1813.8819079631,-1661.5810811
gdb_97977,OCC#CCCC1CO1,7.33059,0.45042,0.44569,1.31,81.97,-0.2501,0.0343,0.2845,2402.0295,0.15714,-422.966547,-422.956254,-422.95531,-423.004577,35.081,-1824.3286777951,-1834.7566223571,-1845.425530375,-1698.681923216
gdb_70631,OC12CC1OCC21CO1,2.49483,1.90057,1.33424,1.7319,67.34,-0.2247,0.0743,0.2989,966.5824,0.135433,-458.916644,-458.909042,-458.908098,-458.948382,30.216,-1656.6808633191,-1667.019701603,-1676.502617611,-1540.200760212
gdb_29648,Cc1c(n(c(=O)[nH]1)C)N,2.39736,1.62008,0.98172,4.7632,76.71,-0.171,0.0551,0.2261,1187.2001,0.1477,-435.329486,-435.319624,-435.31868,-435.363952,35.069,-1742.596885563,-1752.405478742,-1762.481390755,-1620.730872709
gdb_86154,CC1CC(C)C(=O)C=C1,2.74312,1.28826,0.92689,3.5541,86.14,-0.2351,-0.0464,0.1886,1304.1374,0.182744,-387.142338,-387.133292,-387.132348,-387.17595,34.546,-2070.9723452631,-2083.9605265451,-2095.815426573,-1929.4383178221
gdb_63316,CC1(C)OC(=N)N2CC12,2.61581,1.59341,1.32389,4.3374,76.57,-0.2519,0.032,0.2839,1052.3833,0.15915,-419.210756,-419.202383,-419.201439,-419.243346,32.685,-1816.696913337,-1828.32904767,-1838.997955688,-1687.276319632
gdb_36997,C1=C2C3C4C2C2C1C2N34,3.03012,2.33257,1.67757,2.0757,77.76,-0.2144,-0.0246,0.1898,811.9645,0.127861,-363.574647,-363.568825,-363.567881,-363.604429,24.824,-1703.4980547911,-1714.0665613691,-1722.956481372,-1592.9359890631
gdb_75974,CN1C(=O)COCC1=O,2.15347,1.96876,1.06755,1.2049,66.79,-0.2636,-0.0321,0.2314,1069.7354,0.124756,-475.086741,-475.07841,-475.077466,-475.120394,29.689,-1614.8140903481,-1623.8062943181,-1632.696214321,-1505.913040943
gdb_33884,N#CC12CC1N1CC2C1,3.43509,1.53508,1.33239,3.5907,76.74,-0.2423,0.0269,0.2692,974.3869,0.139275,-380.816212,-380.809565,-380.808621,-380.847136,27.334,-1706.135475118,-1717.0742120061,-1726.557128014,-1589.296436863
gdb_60589,CC(C1CO1)C1CCC1,2.94252,1.03032,0.81328,1.8116,85.5,-0.2597,0.0858,0.3455,1466.0107,0.205314,-388.261604,-388.252091,-388.251147,-388.296423,35.603,-2145.470213743,-2159.9424538101,-2172.983345848,-1991.322627893
gdb_59140,CC(C)C1C2C3CC3N12,3.03727,1.23945,1.13003,1.5057,85.34,-0.2134,0.0649,0.2783,1218.9451,0.193815,-367.11532,-367.106473,-367.105529,-367.148619,34.861,-2041.7473686061,-2055.7489769231,-2068.196872956,-1893.2793667151
gdb_120438,OCCC1OC(=N)C=C1,3.72778,0.88311,0.76128,3.7438,77.38,-0.2462,-0.0356,0.2105,1475.5578,0.147973,-439.10049,-439.091762,-439.090818,-439.134673,31.981,-1759.7749444381,-1770.295760332,-1780.371672345,-1638.0915367031
gdb_88902,OC1CC1CC#CC#C,6.11711,0.58298,0.55865,2.2134,90.99,-0.2367,-0.0062,0.2305,1917.2095,0.133385,-384.615507,-384.605968,-384.605024,-384.65067,34.867,-1741.066391112,-1750.1909994811,-1759.673915489,-1627.2475536741
gdb_107790,CCC12CC3C(C13)C2O,2.5377,1.57679,1.27386,1.5542,81.04,-0.2481,0.0738,0.322,1094.6427,0.182708,-387.047526,-387.039013,-387.038069,-387.080318,33.705,-2011.4769619551,-2024.7996055341,-2036.654505562,-1869.4283771341
gdb_99922,NCC(O)(C#N)C1CO1,2.19255,1.34821,1.12176,3.0469,68.19,-0.2507,0.0036,0.2543,1155.4835,0.134853,-455.111555,-455.102154,-455.10121,-455.145877,34.178,-1618.114160179,-1627.323482263,-1636.806398271,-1502.895350162
gdb_65607,CC1(CC2CCC12)C#C,3.07822,1.26526,1.14846,0.7004,88.21,-0.2501,0.0545,0.3046,1181.1634,0.181804,-349.89764,-349.888779,-349.887835,-349.931142,34.89,-2054.0980007441,-2067.2028987001,-2079.057798728,-1912.7509709851
gdb_18978,C1C2C3COCC2N13,4.3786,2.21374,1.82697,2.3585,67.95,-0.2294,0.0831,0.3125,759.1848,0.145409,-363.782397,-363.776451,-363.775507,-363.81236,23.895,-1600.6926278121,-1612.0706210001,-1621.554164517,-1485.7442741741
gdb_125975,CC1CN1C1=NNN=C1,3.7589,1.23543,1.053,1.7067,74.74,-0.2154,0.0019,0.2173,1145.9986,0.138134,-414.162753,-414.154872,-414.153928,-414.19565,29.34,-1626.042108885,-1636.205244649,-1645.688160657,-1509.824932049
gdb_64899,CC1(OC1(C)C#C)C#C,2.05556,1.69864,1.06964,1.792,81.47,-0.2535,0.0144,0.2679,1153.8323,0.130241,-384.605533,-384.595497,-384.594553,-384.639887,37.046,-1734.807616346,-1743.620352742,-1753.10326875,-1620.481124127
gdb_56821,CC1C(C)C1C(O)C#C,2.30083,1.22137,0.92591,1.438,84.82,-0.2587,0.0337,0.2925,1343.0309,0.179396,-387.038294,-387.027594,-387.02665,-387.074216,39.028,-2005.6837988671,-2017.6340802631,-2029.488980291,-1865.5993172161
gdb_21902,C#Cc1cc(no1)O,7.83967,1.30538,1.11905,1.7108,63.86,-0.2498,-0.0461,0.2036,958.1457,0.071756,-397.361725,-397.355146,-397.354202,-397.392402,24.606,-1201.069168743,-1206.718004761,-1212.643572248,-1126.425718175
gdb_27739,Cc1c(oc(n1)C)C=O,2.31983,1.47388,0.91145,2.7033,77.63,-0.2505,-0.0594,0.191,1243.0093,0.122987,-437.95156,-437.942715,-437.941771,-437.985599,30.818,-1666.662648982,-1675.3329408351,-1684.222860838,-1558.259841723
gdb_83447,CC1C2OCC12CC#N,2.85778,1.15688,1.01552,3.0095,75.76,-0.2486,0.0246,0.2732,1222.541,0.147026,-401.919697,-401.910986,-401.910042,-401.953671,31.917,-1783.0015625641,-1793.53367362,-1803.609585633,-1661.44302912
gdb_101173,COC(C)C1C(C)N1C,2.32013,1.16527,0.92502,1.88,86.42,-0.214,0.0727,0.2867,1414.5882,0.214181,-405.50619,-405.494835,-405.493891,-405.543154,40.452,-2150.0033387591,-2164.2076324831,-2177.841520526,-1990.208171909
gdb_87773,CC1NC11CC2(C)NC12,3.8225,1.04524,1.03404,2.0695,84.5,-0.222,0.077,0.299,1298.1176,0.182158,-383.206371,-383.197406,-383.196462,-383.239659,34.83,-1950.278519221,-1963.3169012231,-1975.171801251,-1808.1809886981
gdb_36779,C1C(CO1)OCCC#N,6.78959,0.58793,0.56359,2.3395,73.51,-0.2589,0.0268,0.2857,1877.5038,0.146661,-439.062745,-439.053425,-439.05248,-439.098775,31.745,-1736.0896172331,-1746.238947799,-1756.314232303,-1615.565218621
gdb_79534,OC1C2C3CC2OC1C3,2.97808,1.75406,1.65449,0.8169,73.13,-0.2343,0.0654,0.2997,910.1524,0.162809,-423.022377,-423.01577,-423.014826,-423.05289,28.276,-1859.3625052651,-1872.103448001,-1882.7723560191,-1728.998765533
gdb_70402,NC12CC1CC2(O)C#N,2.46879,1.545,1.35688,3.442,72.83,-0.2303,0.015,0.2453,1021.9255,0.135302,-417.978667,-417.969919,-417.968975,-418.011558,33.437,-1671.40159695,-1681.0213099201,-1690.504225928,-1555.540845226
gdb_65945,CC1(OCC11CN1)C#C,2.18355,1.58343,1.3595,1.9748,77.74,-0.251,0.0174,0.2685,1062.345,0.145347,-401.864897,-401.855947,-401.855002,-401.898385,33.848,-1748.6140693641,-1758.996205769,-1769.071490273,-1626.7505665461
gdb_81042,OC1C2CC1(O)CCO2,2.55751,1.74025,1.30693,1.3349,70.04,-0.2363,0.0603,0.2965,1007.95,0.16012,-460.144377,-460.136412,-460.135468,-460.176153,32.267,-1799.2427505021,-1811.1309085071,-1821.7998165251,-1669.4155309651
gdb_125283,Cc1cc2cnoc2o1,5.3571,1.28623,1.04394,3.9609,70.55,-0.2243,-0.009,0.2153,1078.3079,0.102296,-436.68452,-436.677672,-436.676728,-436.715806,26.024,-1499.4352655361,-1507.581587374,-1515.2855153671,-1402.675887772
gdb_78472,CN1C2C1C1CC2CO1,3.28603,1.50144,1.47732,2.4697,78.44,-0.2214,0.0851,0.3065,1008.3197,0.17357,-403.112347,-403.105325,-403.104381,-403.143325,29.464,-1903.5485515,-1916.9176307451,-1928.179534768,-1766.73903932
gdb_4217,c1ncnc(n1)F,6.47919,2.86448,1.98632,1.2187,44.68,-0.2928,-0.0676,0.2251,556.1854,0.057617,-379.572458,-379.567741,-379.566797,-379.601107,16.669,-979.719134047,-984.758031317,-989.498234303,-919.342728103
gdb_96862,CN=C1NC(C)C2OC12,3.02037,1.31594,1.02486,3.3774,79.23,-0.2233,0.0188,0.2422,1210.5083,0.159166,-419.201941,-419.193112,-419.192168,-419.235368,32.971,-1811.165421502,-1822.511411731,-1833.180319749,-1682.27005283
gdb_55968,CC(=O)CC1CCC1=O,2.98266,1.06885,0.92051,3.2226,76.7,-0.243,-0.0269,0.2161,1333.3361,0.156552,-423.059947,-423.05038,-423.049435,-423.096269,33.946,-1882.9380183951,-1893.8215344911,-1904.489815,-1756.2194784441
gdb_27771,CC1=CC(=N)OC(O)=C1,2.06332,1.7446,0.95086,2.5288,79.68,-0.1993,-0.0285,0.1708,1185.9748,0.124142,-437.93669,-437.928499,-437.927555,-437.969353,31.198,-1657.331590152,-1666.412272891,-1675.302192894,-1548.0653305091
gdb_28148,c1c[nH]c2c1[nH]c(n2)O,5.32441,1.30762,1.0498,0.3599,69.96,-0.1717,0.0423,0.214,1047.4656,0.104622,-432.919425,-432.912439,-432.911494,-432.950438,27.595,-1485.965157342,-1494.0242554291,-1501.727555913,-1388.674279455
gdb_55777,CC(=O)CC1=CCCC1,3.166,0.98551,0.88336,2.4468,85.75,-0.2249,-0.017,0.2079,1416.1055,0.181944,-387.133829,-387.12432,-387.123376,-387.169589,34.431,-2065.632871182,-2078.330515797,-2090.185415825,-1925.446733073
gdb_110941,COC1C2CC(CO)C12,2.53892,1.17939,0.99722,2.7385,78.57,-0.2413,0.0717,0.313,1294.6337,0.181951,-424.17428,-424.164873,-424.163929,-424.208716,34.818,-1954.3403849781,-1967.101408002,-1978.95630803,-1813.0674012811
gdb_41018,C1OC23C1NC1C2OC31,3.1648,1.99761,1.48092,3.3027,67.79,-0.2249,0.0465,0.2714,868.4319,0.125924,-437.745693,-437.739608,-437.738664,-437.775848,25.806,-1537.4792536791,-1547.881470372,-1556.771390375,-1426.639201464
gdb_37710,C1C2C3C4CC=CC13C24,3.49736,1.91643,1.47497,0.2514,84.1,-0.2236,0.0163,0.2399,919.0772,0.162303,-348.687675,-348.681489,-348.680545,-348.717698,27.236,-1922.6856934731,-1935.6920725161,-1946.360980534,-1792.526521675
gdb_100670,CC(CO)C(C)(O)CO,2.89433,0.95827,0.85898,1.3649,77.8,-0.2562,0.0607,0.3169,1447.809,0.202412,-462.553971,-462.542455,-462.541511,-462.59016,42.376,-2055.5814320201,-2068.7955165421,-2081.8364085801,-1901.7814861561
gdb_102508,CCC(CO)C(C)C#N,2.07266,1.19393,0.82588,4.363,82.61,-0.264,0.0264,0.2903,1449.6037,0.192507,-404.368505,-404.357639,-404.356695,-404.404658,39.132,-2063.9473820081,-2076.681422145,-2089.129318178,-1917.014267131
gdb_17359,OC1CC1C1CC1O,4.15327,1.2868,1.08765,0.0014,68.98,-0.2377,0.0845,0.3222,1100.3817,0.152733,-384.894265,-384.885908,-384.884964,-384.927326,31.487,-1682.8191232051,-1693.572744938,-1703.64928446,-1563.1813948101
gdb_132446,NC1=CC=C(F)OC1=N,3.24914,1.38431,0.97159,2.1776,72.32,-0.189,-0.0302,0.1588,1102.4589,0.101506,-478.005386,-477.997939,-477.996994,-478.037171,29.095,-1455.27494717,-1463.044763608,-1470.748064092,-1358.607813229
gdb_52964,CC#CC12CC1C(C)C2,5.21426,0.76253,0.72242,0.2918,95.61,-0.2158,0.049,0.2647,1671.9127,0.181223,-349.913644,-349.90385,-349.902906,-349.949272,35.881,-2064.14065478,-2076.6600868391,-2088.514986867,-1924.1277091551
gdb_87327,CC1CC1(CC=O)C#N,1.8826,1.32959,0.91125,3.8067,77.8,-0.2587,-0.0345,0.2242,1313.9585,0.145242,-401.962808,-401.953095,-401.952151,-401.998453,34.126,-1810.0541030631,-1819.9574501011,-1830.033362114,-1689.5441371581
gdb_95628,CC1CCNC(=O)C1C,2.19284,1.54633,1.05204,3.7294,82.26,-0.2328,0.0353,0.2681,1220.5459,0.196145,-404.408472,-404.399263,-404.398319,-404.442188,35.309,-2089.0270342111,-2102.8008567611,-2115.248752794,-1940.564679901
gdb_109585,CCC1C(C)C(O)C1C,2.41312,1.17085,0.96816,1.5026,87.67,-0.2485,0.0571,0.3056,1382.1771,0.227725,-389.48815,-389.477371,-389.476427,-389.523292,40.656,-2287.2872477431,-2302.7421669041,-2316.969050952,-2119.9713855281
gdb_64009,CC1(O)CN=C2OCC12,2.7925,1.54703,1.28937,3.3386,71.39,-0.2491,0.0164,0.2655,1026.4279,0.147632,-439.058519,-439.050498,-439.049554,-439.090562,31.571,-1733.437764199,-1744.4022289561,-1754.478140969,-1610.411487204
gdb_81459,CC1C2CN1C1CC1O2,3.02106,1.60736,1.46958,0.2753,77.6,-0.2069,0.0889,0.2959,998.6035,0.172827,-403.085343,-403.078033,-403.077089,-403.116522,30.543,-1886.6032984641,-1899.7916551171,-1911.05355914,-1749.919915593
gdb_36422,N#CCC1CC2OC2C1,3.65011,1.08387,1.02025,4.6659,74.67,-0.2735,0.0363,0.3098,1201.436,0.149315,-401.963749,-401.95593,-401.954986,-401.996471,29.83,-1810.644589032,-1821.7364381161,-1831.812350129,-1688.30041432
gdb_100723,CCC(C)N(C)C(C)=O,2.01289,1.14754,1.07527,3.386,86.42,-0.2309,0.037,0.2678,1381.8698,0.214821,-405.591052,-405.57949,-405.578546,-405.628165,41.141,-2203.255007517,-2217.3294068781,-2230.963294921,-2043.5533395081
gdb_107606,OCC12NC1CCC2=O,2.71277,1.55419,1.13157,3.6104,71.65,-0.2406,-0.0277,0.2129,1088.7422,0.148739,-439.089133,-439.081016,-439.080071,-439.12188,31.092,-1752.648324725,-1763.552548618,-1773.627833122,-1630.063814066
gdb_29396,Cc1c[nH]c(n1)NC=O,5.51334,0.98373,0.83912,0.6822,76.57,-0.2043,-0.0099,0.1943,1325.214,0.126071,-434.148287,-434.140072,-434.139128,-434.181352,30.08,-1629.235502186,-1638.3004972,-1647.190417203,-1519.861310995
gdb_95279,CC12CCC1CCC2O,2.01755,1.76121,1.34451,1.4854,83.81,-0.2497,0.0675,0.3172,1108.9352,0.206872,-388.301217,-388.292367,-388.291422,-388.334167,35.429,-2170.3277277601,-2185.2160062941,-2198.256270823,-2015.0073275891
gdb_113624,CCC1CN1C(=O)C#N,3.09839,1.11172,0.89634,4.9406,76.18,-0.2807,-0.0638,0.2169,1297.4207,0.134804,-418.014934,-418.005697,-418.004753,-418.049503,32.554,-1694.159465853,-1703.4723269221,-1712.95524293,-1579.3516742311
gdb_4169,C1CC1C(=NO)CO,3.42444,1.43046,1.14733,1.3936,67.74,-0.2454,-0.0033,0.2421,1062.6336,0.141212,-400.935647,-400.92716,-400.926216,-400.969061,31.131,-1560.182529299,-1569.9653946091,-1579.448938126,-1447.1436855481
gdb_65654,CC1(CC2CCO2)CC1,3.68727,0.9374,0.83815,1.6072,86.29,-0.2403,0.0818,0.3221,1477.4686,0.205379,-388.264403,-388.254898,-388.253954,-388.299386,35.733,-2147.2266114341,-2161.7038715731,-2174.744763611,-1993.1819370601
gdb_22523,CCC1(C)CCC1=NO,2.05624,1.31145,1.0449,0.6933,86.01,-0.2406,0.0102,0.2508,1299.9855,0.191831,-404.308904,-404.298607,-404.297663,-404.344244,38.273,-2026.5472180991,-2039.6383108571,-2052.08620689,-1879.1039384051
gdb_24277,C1C2OC3=CC=CN3C12,4.03452,1.67196,1.29881,2.7457,74.21,-0.1839,0.0511,0.235,945.1923,0.127167,-400.753415,-400.747035,-400.746091,-400.784032,26.372,-1679.0007309401,-1689.218459987,-1698.10837999,-1568.7066115551
gdb_108869,CCC1=CC(C)CCC1,2.66763,1.05616,0.82658,0.2517,96.45,-0.2253,0.031,0.2563,1532.4185,0.229997,-352.392752,-352.382914,-352.381969,-352.427444,37.797,-2364.099996924,-2380.1460295631,-2394.372286102,-2196.757779331
gdb_129266,N=C1ON=C(CC=O)O1,6.71677,0.83833,0.75589,1.0889,62.37,-0.2651,-0.0503,0.2148,1382.0048,0.087373,-489.874747,-489.866801,-489.865857,-489.908874,27.434,-1333.5243959721,-1340.0919051661,-1347.202837154,-1244.6691215721
gdb_81377,CC1C2CN1C(C)CO2,2.32644,1.66342,1.28334,0.4327,81.37,-0.2085,0.0794,0.2878,1111.9516,0.195622,-404.315025,-404.306623,-404.305679,-404.347385,33.644,-2030.388200688,-2044.6684230011,-2057.116319034,-1881.074944174
gdb_54518,CC(=O)C12CC1COC2,3.10844,1.33785,1.08709,1.4533,75.95,-0.246,-0.0166,0.2293,1146.6721,0.159274,-423.042402,-423.033992,-423.033048,-423.075755,31.775,-1871.9283729901,-1883.537916999,-1894.206825017,-1743.346758818
gdb_38199,C1C2OC11C=CC3C2C13,2.75356,1.98745,1.42825,1.8601,82.35,-0.2063,-0.05,0.1564,924.9984,0.137728,-384.636607,-384.629852,-384.628908,-384.667266,28.101,-1754.3068310121,-1765.1784244371,-1774.661340445,-1637.661693038
gdb_83182,OC1C2CC(=O)CNC12,3.18523,1.31977,1.14703,3.1261,71.45,-0.2281,-0.0138,0.2143,1092.5382,0.149467,-439.082581,-439.07497,-439.074026,-439.114811,30.29,-1748.5368857571,-1759.758629204,-1769.834541217,-1625.627952945
gdb_115106,COC1CC=CCC1O,2.68685,1.2789,1.04832,2.497,80.02,-0.2455,0.0171,0.2627,1236.9582,0.182757,-424.227121,-424.217968,-424.217024,-424.260948,34.652,-1987.4985880471,-2000.418998357,-2012.273898385,-1845.8434513691
gdb_112133,CCC1CC(=O)C(=N)O1,3.26876,1.11353,0.86228,4.8488,75.26,-0.2559,-0.0665,0.1894,1331.3517,0.147082,-439.124951,-439.116172,-439.115228,-439.159118,32.138,-1775.1244420871,-1785.613255022,-1795.689167035,-1653.430994208
gdb_114773,CCC1CC2CC3C2C13,3.01917,1.3362,1.2138,0.2591,87.75,-0.2481,0.088,0.3361,1172.6024,0.208521,-351.142833,-351.134808,-351.133863,-351.175325,32.666,-2207.616195067,-2223.0227960351,-2236.063060564,-2052.264419446
gdb_124167,CC#Cc1c(n[nH]n1)O,3.71688,0.97751,0.77772,0.7228,77.43,-0.2201,-0.0163,0.2038,1402.4814,0.101511,-432.851149,-432.842588,-432.841644,-432.88605,29.863,-1443.121352858,-1450.19212427,-1457.896052263,-1348.2702299631
gdb_133858,CC1N2C3C4=CCC13C24,3.35113,1.79016,1.40929,1.8057,92.98,-0.1693,-0.1041,0.0652,948.9617,0.144613,-364.587575,-364.579951,-364.579007,-364.618907,30.975,-1711.267871229,-1722.482712077,-1732.55862409,-1588.307482679
gdb_94818,OC1COC2(CC2)C1O,2.51071,1.62854,1.22849,1.4255,70.87,-0.2382,0.072,0.3101,1061.3999,0.159645,-460.144252,-460.136071,-460.135127,-460.176982,32.509,-1799.1643118771,-1810.916927938,-1821.585835956,-1669.935735926
gdb_65808,CC1(CCC1)NCC#N,2.77695,1.12337,0.98679,3.0024,82.19,-0.2396,0.0274,0.267,1295.97,0.182735,-383.26626,-383.256828,-383.255884,-383.300873,35.516,-1987.859405722,-2000.604741021,-2012.459641049,-1846.5933246241
gdb_118611,COCC(CC=O)C#N,2.93859,0.79531,0.65553,4.3553,74.38,-0.2651,-0.0384,0.2267,1675.5589,0.144404,-439.091987,-439.081543,-439.080599,-439.129197,34.576,-1754.4392354111,-1763.8832458611,-1773.959157874,-1634.6552974191
gdb_115622,CCC1OCC11CC1C,2.46865,1.15572,0.96276,1.7575,86.37,-0.2375,0.0776,0.3151,1380.5611,0.204477,-388.267164,-388.257281,-388.256337,-388.302072,36.78,-2148.959163783,-2163.19922552,-2176.240117558,-1994.867426234
gdb_39916,C1CC11C=CC2CC1C2,3.12236,1.56319,1.37484,0.236,88.11,-0.217,0.022,0.239,1037.6012,0.185549,-349.940893,-349.933731,-349.932787,-349.971998,30.681,-2081.2396475211,-2095.4106832681,-2107.265583296,-1938.388478689
gdb_93602,CC1=C(CCC1O)C#N,2.836,1.24949,0.90877,4.4078,81.72,-0.2552,-0.0377,0.2175,1256.2696,0.147441,-401.989511,-401.980345,-401.979401,-402.023472,33.337,-1826.8104758901,-1837.0570703511,-1847.132982364,-1705.2437848291
gdb_88274,NC(=N)C(=O)C1CC1O,3.29821,1.08936,0.91979,1.3539,73.14,-0.245,-0.065,0.1799,1269.9274,0.135673,-455.152525,-455.143716,-455.142772,-455.186428,33.48,-1643.823203909,-1653.404011321,-1662.886927329,-1528.341467621
gdb_22344,CC1=CC(CC1O)=NO,3.03242,1.09627,0.85561,1.0005,82.21,-0.222,-0.0302,0.1918,1337.2714,0.146437,-439.066551,-439.057302,-439.056358,-439.101318,34.164,-1738.4779164871,-1748.6718001921,-1758.747712205,-1617.1609740081
gdb_73582,OC12CCCC1C1CC21,2.36479,1.82104,1.42151,1.3886,80.42,-0.2347,0.0834,0.3181,1020.8717,0.184607,-387.070983,-387.063389,-387.062445,-387.102454,32.01,-2026.1964405681,-2040.0957649181,-2051.950664946,-1883.318916358
gdb_80133,OC1C2C=CCC2C1=O,2.51881,1.74251,1.314,2.6304,72.7,-0.2389,-0.0281,0.2108,993.9468,0.136481,-421.839402,-421.831617,-421.830673,-421.871945,29.627,-1744.8866659041,-1755.1112975501,-1764.594213558,-1629.1677312141
gdb_131012,c1cn(nnc1=O)C=O,5.17367,1.1217,0.92184,6.007,69.51,-0.2543,-0.0992,0.1551,1137.819,0.07702,-468.800481,-468.793278,-468.792333,-468.832826,25.864,-1274.993493997,-1281.138689634,-1287.655998108,-1191.653396198
gdb_107632,CCC12OC1COC2C,2.56082,1.49393,1.1227,2.2018,78.15,-0.25,0.0753,0.3253,1170.7201,0.181768,-424.223666,-424.214575,-424.21363,-424.257506,34.291,-1985.3305444521,-1998.2898603201,-2010.1441328391,-1843.683565391
gdb_58234,CC(O)C(C)C1(C)CO1,2.33781,1.27219,1.00082,2.8737,81.52,-0.2554,0.0705,0.3259,1314.8588,0.202898,-425.409592,-425.399052,-425.398108,-425.444852,39.933,-2101.658162872,-2115.485323687,-2128.526215725,-1947.5312848191
gdb_80629,CC1C2CC(C2)C1C#C,2.62794,1.55796,1.23267,0.7227,87.57,-0.2532,0.0563,0.3094,1102.3368,0.183625,-349.916568,-349.908337,-349.907393,-349.948894,33.364,-2065.975491096,-2079.4757197221,-2091.33061975,-1923.8905107531
gdb_23635,c1c(=O)[nH]cnc1F,4.14901,1.86662,1.28742,2.8495,55.34,-0.2516,-0.0532,0.1983,822.6585,0.074157,-438.757706,-438.751875,-438.750931,-438.787861,21.851,-1204.044188912,-1210.161774153,-1216.08734164,-1128.8522954781
gdb_94770,CC1CCC2(CC12)C=O,3.50582,1.1214,0.99282,3.1686,83.96,-0.2439,-0.0125,0.2314,1269.3191,0.183079,-387.117399,-387.108771,-387.107827,-387.150477,33.454,-2055.322898312,-2068.5733783561,-2080.428278384,-1913.4537810651
gdb_108042,CCC12CC3CC(C1)C23,3.49146,1.29846,1.17473,0.1933,88.62,-0.2519,0.084,0.3358,1179.373,0.207376,-351.125604,-351.11748,-351.116536,-351.158004,33.124,-2196.8048425061,-2212.1493200831,-2225.190212121,-2041.3953360571
gdb_117621,CC#CC(C)(C)CCO,2.55218,0.75444,0.6743,1.1814,91.57,-0.2412,0.0642,0.3055,1810.2104,0.201917,-388.26875,-388.256703,-388.255759,-388.30768,42.072,-2149.9543930571,-2162.8365253181,-2175.877417356,-1998.3864967061
gdb_53911,NC(=O)C(C#C)N1CC1,2.00243,1.49884,1.02721,3.3619,75.41,-0.2403,0.0164,0.2566,1195.1328,0.134035,-417.966491,-417.957059,-417.956115,-418.00126,34.358,-1663.7610473661,-1672.95154418,-1682.434460188,-1549.078757544
gdb_64502,OC1(C2CO2)C2CC1O2,3.68762,1.33118,1.18063,0.8638,68.42,-0.2439,0.0691,0.313,1059.8627,0.135274,-458.861099,-458.853683,-458.852739,-458.892953,29.491,-1621.8258759141,-1632.281430872,-1641.76434688,-1505.418563851
gdb_23070,ON=C1C2C3C1CC23O,4.53539,1.12302,1.0489,0.8607,73.03,-0.2227,0.026,0.2487,1134.4132,0.123543,-437.779977,-437.772309,-437.771365,-437.811847,30.412,-1558.992772235,-1568.4016421811,-1577.291562184,-1449.228897955
gdb_130796,O=C1ON=NC=C1C#N,3.20575,1.52352,1.03272,3.3036,63.97,-0.3088,-0.1515,0.1572,1003.7852,0.05319,-467.581881,-467.574804,-467.57386,-467.613898,24.894,-1138.162646511,-1142.609802794,-1147.9417467671,-1067.987687532
gdb_42642,N=C1C2CC3N1C23C#N,3.13965,1.48566,1.24619,4.0,73.57,-0.2803,-0.0161,0.2642,992.3215,0.102444,-395.674732,-395.667888,-395.666944,-395.706164,26.383,-1469.093950368,-1477.242782242,-1484.946710235,-1372.322022424
gdb_68689,CC12CCOC(O1)C=C2,2.74016,1.82862,1.54629,2.23,74.3,-0.2504,0.0011,0.2515,947.6153,0.161064,-423.036973,-423.029706,-423.028762,-423.068033,30.167,-1868.5216266291,-1880.848413425,-1891.517321443,-1738.50113432
gdb_1008,C#Cc1cnco1,9.85901,2.01037,1.66986,1.2645,58.6,-0.238,-0.035,0.203,673.579,0.067576,-322.172641,-322.167108,-322.166164,-322.201892,20.117,-1122.941160698,-1128.357818386,-1133.691017377,-1056.786024373
gdb_69676,CC12CC1N1C(C#N)C21,3.39979,1.31511,1.19537,3.7964,77.1,-0.24,0.0022,0.2422,1082.1567,0.135631,-380.7899,-380.78203,-380.781086,-380.822083,30.526,-1689.62445831,-1699.7957516911,-1709.278667699,-1573.5754538861
gdb_91235,CC1CC2NC(=O)C2C1,3.43169,1.16367,1.00539,3.8455,78.97,-0.2423,0.036,0.2783,1237.6686,0.172812,-403.192633,-403.18437,-403.183426,-403.225717,31.959,-1953.928739074,-1966.5190796501,-1977.780983673,-1818.440760848
gdb_105844,CNC12C(C)C1OC2=N,2.06436,1.61157,1.2235,1.7025,77.19,-0.2288,0.0194,0.2482,1129.8412,0.158611,-419.168624,-419.159461,-419.158516,-419.20258,33.864,-1790.2587041491,-1801.3951063721,-1812.063386881,-1661.695287738
gdb_119409,OCCC12CC(C1)OC2,3.98407,0.92417,0.88471,1.479,77.99,-0.2363,0.0754,0.3117,1380.8659,0.183407,-424.197559,-424.188987,-424.188043,-424.231214,32.997,-1968.9481669891,-1982.233160028,-1994.088060056,-1827.1850987631
gdb_86231,CC1CC(O)CC1C#C,1.98229,1.54033,1.16387,1.6947,83.35,-0.2466,0.0499,0.2965,1185.145,0.181765,-387.071911,-387.0624,-387.061456,-387.106211,36.391,-2026.7787689201,-2039.4751585171,-2051.330058545,-1885.676467671
gdb_63388,CC1(O)CC(O)(C1)C#C,3.11426,1.14948,0.97759,0.4826,78.38,-0.2556,0.0352,0.2909,1250.1144,0.155326,-422.981183,-422.971459,-422.970515,-423.014916,37.761,-1833.512899519,-1844.297896702,-1854.96680472,-1705.169738767
gdb_55346,NC(=O)C1COC1C=O,2.50559,1.4659,1.06427,5.9221,65.73,-0.2351,-0.0134,0.2217,1111.8138,0.122561,-475.031674,-475.02252,-475.021575,-475.06785,31.478,-1580.2590522451,-1588.734816308,-1597.624108802,-1472.941208047
gdb_123140,CCCCCCC(C)O,5.68005,0.42414,0.40741,1.3982,94.6,-0.2612,0.0737,0.3349,2800.539,0.249714,-390.709835,-390.697658,-390.696713,-390.748445,43.43,-2426.0539604941,-2442.4087275611,-2457.82097611,-2247.5433377191
gdb_18631,OC1C2CCC(=O)C12,3.1073,2.02381,1.74707,2.5562,64.33,-0.2352,-0.0099,0.2253,814.2973,0.131543,-383.756069,-383.749092,-383.748148,-383.787201,26.982,-1596.4425093551,-1606.28498802,-1615.175535532,-1488.9652778711
gdb_48979,O=CC12CCC(C1)C=C2,3.23668,1.44877,1.28753,2.7724,79.58,-0.2457,-0.0217,0.2239,1037.1325,0.161391,-385.911155,-385.903796,-385.902852,-385.942982,29.602,-1926.2455520301,-1938.5152355071,-1949.184143525,-1796.962382796
gdb_90673,OC1CN2C1C21CCC1,4.09153,1.06378,1.05205,1.0032,79.15,-0.2282,0.0683,0.2965,1234.2776,0.171416,-403.083537,-403.075382,-403.074437,-403.116244,32.08,-1885.47001721,-1898.128128758,-1909.389405272,-1749.745468091
gdb_33860,N#CC12CC1C1CC1O2,4.06219,1.34103,1.19638,4.8882,72.96,-0.2601,0.0099,0.2701,1031.5041,0.125351,-400.723871,-400.716823,-400.715879,-400.75523,28.126,-1660.461605044,-1670.260158079,-1679.150078082,-1550.633097337
gdb_115158,CCC1COC(=O)C1N,3.16407,1.11216,0.9096,3.5067,74.74,-0.2404,0.0072,0.2476,1320.3591,0.171987,-440.327255,-440.317958,-440.317014,-440.361661,34.081,-1901.7294029091,-1913.67027167,-1924.932175693,-1766.8149679091
gdb_50276,O=CC1NC2CC12C#N,2.21245,1.49664,1.04877,4.8494,71.63,-0.2548,-0.0497,0.2051,1122.4778,0.112239,-416.773123,-416.765043,-416.764099,-416.806668,29.298,-1542.763506968,-1551.025290462,-1559.32221446,-1440.684107902
gdb_82735,CC1C2CC3C2C=CC13,2.77937,1.89945,1.50132,0.2212,85.79,-0.225,0.0196,0.2445,972.5585,0.186309,-349.946552,-349.939699,-349.938755,-349.977226,29.76,-2084.790720952,-2099.1556569801,-2111.010557008,-1941.669095741
gdb_18208,N#CC1OCC2CC12,4.28699,1.76233,1.44859,4.8877,64.71,-0.2803,0.0164,0.2967,855.6035,0.120626,-362.662364,-362.65573,-362.654786,-362.69328,25.112,-1525.713459929,-1534.882621437,-1543.180172944,-1424.73408414
gdb_75102,CC1=CNC(=[NH2+])[CH-]C1=O,3.19345,1.32871,0.94537,6.5953,80.59,-0.206,-0.0003,0.2056,1205.6584,0.137708,-418.076795,-418.068293,-418.067349,-418.109552,32.473,-1732.977800102,-1742.751880286,-1752.234796294,-1617.032962172
gdb_97023,CN=C1C2(CC2)N=CN1,2.59406,1.61289,1.08593,2.767,82.09,-0.2128,-0.0056,0.2071,1128.2451,0.148119,-398.141898,-398.133237,-398.132292,-398.1757,31.794,-1761.559580034,-1772.122439031,-1782.197723535,-1639.532924876
gdb_132952,FC1=CNC=C(F)C1=N,2.39575,1.72903,1.00425,6.3056,67.36,-0.2002,-0.017,0.1831,1040.618,0.089505,-502.014824,-502.007532,-502.006588,-502.046592,27.8,-1364.63754721,-1371.6160747991,-1378.727006787,-1274.732450253
gdb_104169,CCC1(C)CCC(C)C1,3.00111,0.95727,0.92316,0.0472,95.56,-0.2921,0.0775,0.3696,1512.2713,0.252335,-353.589321,-353.578881,-353.577937,-353.624454,40.596,-2487.106193631,-2504.5515713401,-2519.964447398,-2306.6697457351
gdb_52599,CC#CC(C#C)(C#C)O,2.05205,1.11238,0.91651,2.2002,82.5,-0.2585,-0.0049,0.2536,1369.444,0.106549,-383.370233,-383.359614,-383.35867,-383.407095,37.029,-1587.49736856,-1594.1671617211,-1602.464085719,-1488.1156306851
gdb_15314,O=COC1CC1C#N,3.07656,1.65633,1.17731,6.0659,59.91,-0.2922,-0.0161,0.2762,962.6699,0.094326,-398.611403,-398.603763,-398.602819,-398.644291,26.216,-1357.4017409311,-1364.161895388,-1371.273454885,-1270.77475099
gdb_118112,CC(CCO)N1CC1C,2.04788,1.09177,0.79918,1.4983,86.38,-0.2243,0.081,0.3054,1531.8001,0.215447,-405.515973,-405.50511,-405.504166,-405.552028,39.965,-2156.142259306,-2170.6552874581,-2184.289175501,-1995.7766867751
gdb_57992,CN(C)C(=O)CCC#C,3.99316,0.74442,0.63734,3.5064,83.97,-0.2401,0.028,0.268,1742.0437,0.167864,-403.146732,-403.135769,-403.134825,-403.183961,37.843,-1925.125448465,-1936.021514741,-1947.283418764,-1792.238495044
gdb_70763,CC12CC3(C#C)C1CC23,3.84517,1.30983,1.11969,0.9008,88.26,-0.2474,0.0435,0.291,1132.293,0.158027,-348.657111,-348.648964,-348.64802,-348.689256,32.686,-1903.506508397,-1915.2823422911,-1925.951250309,-1774.6789106971
gdb_71465,CC12CC3C1C3(C2)C#N,4.1146,1.20695,1.09257,4.7802,82.01,-0.2661,0.0242,0.2903,1140.1645,0.148374,-364.789572,-364.781849,-364.780904,-364.821462,30.583,-1838.0228067021,-1849.1755241591,-1859.250808663,-1715.4125681741
gdb_6029,CC(O)C(C)(C)C=O,2.34909,1.85562,1.44865,1.538,71.14,-0.2481,-0.0203,0.2278,991.2024,0.173134,-386.156859,-386.146842,-386.145898,-386.190879,36.491,-1847.2566016371,-1858.745663918,-1870.00819545,-1714.849692601
gdb_90085,OC1CC23CC(CC12)O3,3.50057,1.43983,1.25215,0.436,75.38,-0.234,0.074,0.308,1040.9747,0.160574,-422.970834,-422.963619,-422.962675,-423.002048,30.084,-1827.0188088781,-1839.378226142,-1850.04713416,-1697.094952955
gdb_22245,COCC(C)C(C)=NO,2.88064,0.81908,0.68857,0.4373,82.84,-0.2409,0.0158,0.2567,1700.6149,0.190291,-441.441645,-441.430228,-441.429284,-441.478847,39.966,-1973.1675375051,-1985.555192674,-1998.003088707,-1826.6366558971
gdb_38515,C1C2OC3=NC1C1C2N31,2.72328,2.64354,2.45035,4.0723,65.68,-0.2206,-0.0642,0.1565,699.6207,0.115328,-416.704754,-416.699584,-416.69864,-416.733866,23.075,-1499.861344147,-1509.9491788311,-1518.246102829,-1395.000197684
gdb_9495,CC1OCC1(O)C#N,3.16756,1.67046,1.52221,2.1603,61.9,-0.2705,0.0021,0.2726,894.3719,0.11705,-399.787092,-399.778857,-399.777913,-399.819888,29.339,-1467.305549718,-1475.469441808,-1483.766993315,-1367.249867177
gdb_69424,OC12CC1C(CC#N)C2,4.51926,0.89153,0.81571,4.1044,76.23,-0.2646,0.0373,0.302,1381.9998,0.1473,-401.930863,-401.922264,-401.92132,-401.964407,32.439,-1790.0083280581,-1800.6107201221,-1810.686632135,-1668.179965744
gdb_108224,CC1C2(O)COC12CO,2.14337,1.36028,1.21481,2.4188,71.89,-0.2329,0.0583,0.2912,1160.2693,0.157013,-460.108492,-460.0989,-460.097956,-460.143004,35.259,-1776.7245900371,-1787.591790899,-1798.260698917,-1648.6142351241
gdb_88933,CC1CC1NC(=O)C=O,2.9264,0.98635,0.90727,2.2123,74.55,-0.2491,-0.0763,0.1728,1358.6213,0.145964,-439.109417,-439.099892,-439.098948,-439.145272,33.616,-1765.3767172811,-1775.3974085021,-1785.4733205151,-1644.742504594
gdb_48049,O=CC(=O)C#CC1CO1,3.8887,0.71435,0.62866,2.4573,74.01,-0.2653,-0.1117,0.1536,1667.3503,0.085923,-456.512578,-456.503684,-456.50274,-456.548404,29.307,-1403.8110515531,-1409.784937233,-1416.895869221,-1316.638128782
gdb_73466,CC12COC3CC1C2O3,2.84664,1.82382,1.55952,2.2143,73.34,-0.2299,0.0884,0.3183,939.1425,0.161716,-423.030575,-423.023438,-423.022493,-423.061765,29.086,-1864.5068240471,-1876.915187013,-1887.583467522,-1734.567907908
gdb_18298,OC1C2CCCCC12,2.87417,2.02503,1.75482,1.2835,73.45,-0.2437,0.0663,0.3099,877.557,0.179971,-349.00452,-348.997125,-348.996181,-349.035737,29.588,-1888.3383608491,-1901.473379237,-1912.735910769,-1754.428567758
gdb_59809,CC(C)N=C1COCO1,3.903,0.85883,0.84196,1.2997,79.3,-0.2518,0.0232,0.275,1490.4584,0.170199,-440.300227,-440.290746,-440.289802,-440.335918,33.854,-1884.7690896571,-1896.5944967621,-1907.856400785,-1750.661003722
gdb_49143,O=CC1=NC(CN1)C#C,4.77855,0.94041,0.83616,2.282,75.46,-0.2422,-0.0748,0.1674,1318.126,0.112308,-416.788111,-416.779841,-416.778897,-416.821414,30.108,-1552.1686118601,-1560.311168644,-1568.608092642,-1449.9373556161
gdb_130740,c1c2c(oc(=O)o2)on1,5.52208,1.38533,1.1075,1.9725,54.14,-0.2595,-0.0401,0.2194,944.7876,0.055234,-508.551832,-508.545976,-508.545032,-508.582329,21.931,-1143.5058856461,-1148.719230418,-1154.051174391,-1072.481279481
gdb_36770,C#CCCOC1COC1,6.68743,0.59119,0.56581,1.6051,78.45,-0.2502,0.0489,0.2992,1909.4622,0.15694,-422.955318,-422.945641,-422.944697,-422.991497,33.81,-1817.282379234,-1828.0968693401,-1838.7657773581,-1690.474105496
gdb_1318,CC1OCC1(C)C,3.31609,2.42682,2.04733,1.7442,67.01,-0.24,0.0777,0.3176,773.9021,0.170167,-310.913156,-310.905055,-310.904111,-310.944991,30.107,-1734.854679521,-1746.657496302,-1757.327659338,-1610.459805397
gdb_73787,CC1=C(C(=O)CNC1)C,2.04904,1.75758,0.98813,3.4083,83.84,-0.2117,-0.0435,0.1682,1215.2396,0.170942,-403.185154,-403.175666,-403.174722,-403.220273,34.419,-1949.2355992631,-1961.057241314,-1972.319145337,-1815.0246018521
gdb_75174,CC1=NCC(CC#C)O1,3.27804,1.05658,0.84962,0.798,78.72,-0.2436,0.0275,0.2711,1359.2492,0.146472,-401.943836,-401.934714,-401.93377,-401.978536,33.025,-1798.149002315,-1808.423207172,-1818.499119185,-1677.0460404051
gdb_82327,OC1C2CN2CC11CO1,2.62746,1.72953,1.27982,1.8894,70.39,-0.2328,0.0542,0.2869,1005.5043,0.148196,-439.031984,-439.024179,-439.023235,-439.06419,30.513,-1716.7868128841,-1727.886819585,-1737.962731598,-1593.862819856
gdb_121834,CCC(C)(O)CCOC,3.91674,0.66052,0.64769,0.2986,86.54,-0.248,0.0626,0.3106,1905.1348,0.225185,-426.624251,-426.612331,-426.611387,-426.661651,42.797,-2236.0159973891,-2250.754301272,-2264.98118532,-2069.861026824
gdb_124162,CC#Cc1nc([nH]n1)O,6.51888,0.76434,0.68706,1.2915,76.75,-0.2251,-0.0059,0.2191,1569.2136,0.10157,-432.87594,-432.867401,-432.866456,-432.91191,29.726,-1458.677928477,-1465.762505087,-1473.4658055711,-1364.497612703
gdb_93632,CC1CCC(C#N)N1C,2.75719,1.26154,0.94653,4.3602,83.69,-0.2346,0.0272,0.2618,1284.2407,0.183261,-383.293326,-383.283931,-383.282986,-383.3279,34.721,-2004.843564316,-2017.6121174481,-2029.466389967,-1863.5530103671
gdb_59532,CC(O)C1CC2(CN2)C1,4.04084,0.85826,0.77555,2.8212,83.28,-0.2388,0.0685,0.3073,1533.0618,0.193492,-404.310755,-404.301219,-404.300275,-404.345288,36.384,-2027.708737258,-2041.277364365,-2053.725260398,-1879.759057801
gdb_43065,O=C1C2OC3C4C3N1C24,3.45752,1.99159,1.7678,3.93,63.12,-0.2234,-0.0221,0.2014,782.5028,0.103058,-436.625232,-436.619564,-436.618619,-436.655197,23.317,-1462.2315119441,-1471.1182944021,-1478.8215948861,-1364.643194791
gdb_79647,CC1C2C3CN3C12C#C,2.57177,1.5504,1.19884,2.151,84.33,-0.2175,0.0211,0.2386,1091.8665,0.146217,-364.681067,-364.672742,-364.671797,-364.713599,32.717,-1769.934942657,-1780.7098996961,-1790.7851842,-1647.7275649071
gdb_56673,CC(C#N)C1(N)COC1,2.48906,1.27213,1.13127,2.6205,74.9,-0.2554,0.0265,0.282,1172.4155,0.158826,-419.194841,-419.185383,-419.184439,-419.22912,34.625,-1806.710107602,-1817.66139467,-1828.330302688,-1678.3493765981
gdb_18995,C1OC2C3CN(C3)C12,4.2964,2.27215,2.09077,1.2155,66.18,-0.2308,0.0779,0.3087,717.8026,0.14614,-363.796134,-363.790651,-363.789707,-363.825393,23.332,-1609.312718945,-1620.9812488,-1630.464792317,-1493.922598971
gdb_59495,CC(O)C1CC1CC#N,3.66303,0.81372,0.7185,4.974,80.13,-0.2752,0.0391,0.3143,1580.5432,0.169525,-403.152347,-403.142358,-403.141414,-403.187908,36.213,-1928.6489115001,-1940.156171542,-1951.418075565,-1794.715273067
gdb_24218,C1C2OC1C1=COC=C21,4.27487,1.55314,1.36008,1.6628,70.28,-0.2287,0.0173,0.246,919.059,0.115973,-420.591293,-420.585465,-420.584521,-420.621375,24.341,-1589.5386553371,-1599.214216608,-1607.511140606,-1485.64638277
gdb_12351,CC1CC=CCC1C,2.75448,1.94699,1.45625,0.2201,82.42,-0.2346,0.0336,0.2682,988.245,0.201678,-313.097988,-313.089685,-313.088741,-313.13001,32.731,-2083.32360491,-2097.666578123,-2110.115101665,-1936.8040184641
gdb_82204,CC1C2CN2C2CC12C,2.36723,1.77867,1.33051,1.5239,84.26,-0.2237,0.0787,0.3024,1075.6822,0.195215,-367.180414,-367.172038,-367.171094,-367.21262,34.016,-2082.594439452,-2096.891604508,-2109.339500541,-1933.4405702241
gdb_36669,C#CCCC1CC1C#N,3.16639,0.79128,0.67115,4.2458,82.89,-0.2662,0.027,0.2932,1631.6482,0.146323,-364.78489,-364.775479,-364.774535,-364.82004,34.065,-1835.0848095641,-1845.1782918291,-1855.254203842,-1714.5202503761
gdb_92956,CC1CC=CC11COC1,2.5706,1.53022,1.15191,1.9923,83.18,-0.2419,0.0162,0.258,1136.4747,0.183326,-387.081805,-387.073329,-387.072385,-387.115375,32.542,-2032.987342966,-2046.3332043781,-2058.188104406,-1891.426960147
gdb_122283,CCCCC12CN(C1)C2,4.61767,0.69055,0.67159,2.0817,90.19,-0.2232,0.0788,0.302,1812.2928,0.218049,-368.343593,-368.334151,-368.333207,-368.378811,35.602,-2184.6481106491,-2200.0534565991,-2213.687344642,-2024.0133367571
gdb_120343,CCOC1C=CC2NC12,3.96388,0.99253,0.88086,1.888,81.36,-0.2281,0.0059,0.234,1387.1848,0.171201,-403.112561,-403.103897,-403.102953,-403.146652,32.448,-1903.6828384261,-1916.0215478931,-1927.283451916,-1768.826761763
gdb_60471,CC(C)CCCCC#N,5.50394,0.4672,0.44521,4.2926,91.43,-0.3098,0.0382,0.348,2458.7796,0.215743,-368.449021,-368.437715,-368.436771,-368.486806,39.954,-2250.8051295011,-2265.0407986751,-2278.674686718,-2091.7811712121
gdb_42389,C1CC1CC(=O)C2CC2,4.97235,0.74822,0.7259,2.4246,84.34,-0.2395,-0.0069,0.2326,1653.7813,0.181699,-387.087743,-387.078387,-387.077442,-387.123307,34.396,-2036.713491408,-2049.5071449,-2061.361417419,-1896.404361535
gdb_50517,O=CC1CCC11CCC1,2.51676,1.30936,1.03383,2.941,83.06,-0.2422,-0.0193,0.2229,1235.2454,0.182159,-387.078813,-387.069989,-387.069045,-387.113101,33.103,-2031.1098360381,-2044.2373243181,-2056.092224346,-1890.000004681
gdb_53275,CC#CC1CN1C(N)=O,2.69557,1.05041,0.8582,3.0377,79.07,-0.2357,0.0331,0.2688,1391.2934,0.134479,-417.992333,-417.982518,-417.981574,-418.028678,34.241,-1679.977134944,-1688.9272958111,-1698.4102118191,-1566.2837993061
gdb_12225,CC1CN(C=O)C1C,3.68682,1.4264,1.12583,4.3808,73.81,-0.2374,0.0273,0.2647,1091.3423,0.16492,-365.082868,-365.074082,-365.073138,-365.116907,31.324,-1788.898264637,-1800.271237753,-1810.94077328,-1663.136675911
gdb_62919,CC1(O)C2CC1C=CC2,2.62058,1.66993,1.5577,1.4712,82.07,-0.2355,0.009,0.2445,1000.1635,0.184054,-387.094956,-387.087073,-387.086129,-387.126452,33.107,-2041.2397138251,-2054.957688074,-2066.812588102,-1898.37787734
gdb_70905,CC12CC3(C)OCC1C23,2.75351,1.65642,1.28849,1.5909,82.01,-0.2329,0.0929,0.3258,1075.3072,0.182845,-387.079397,-387.071247,-387.070303,-387.111327,33.071,-2031.476301294,-2045.0267306401,-2056.881630668,-1888.8868037151
gdb_87491,CC1NC11C2NC1C2O,2.92458,1.41799,1.15136,1.2002,76.45,-0.2401,0.064,0.3041,1118.5337,0.160062,-419.100239,-419.092204,-419.09126,-419.132532,31.922,-1747.346501184,-1759.190733559,-1769.859641577,-1617.7395373061
gdb_24948,c1[nH]c2c(n1)OC(=O)C2,5.03366,1.34925,1.07113,6.342,63.91,-0.2204,-0.0136,0.2069,1014.4181,0.092227,-452.804793,-452.798357,-452.797413,-452.835791,24.635,-1426.3034841491,-1433.819159442,-1440.93009143,-1335.74075776
gdb_11703,CC1CC2(CN12)C#C,5.73541,1.37796,1.25686,1.7027,76.4,-0.2309,0.0226,0.2536,998.5569,0.141179,-326.650494,-326.642721,-326.641776,-326.682121,30.031,-1654.598160948,-1664.8303227021,-1674.31323871,-1540.9500059581
gdb_70440,CC12CC1CC2N1CC1,2.60884,1.40829,1.2018,1.3197,85.95,-0.2202,0.0803,0.3005,1163.074,0.194399,-367.151002,-367.142261,-367.141317,-367.184384,34.156,-2064.1381447441,-2078.2062690151,-2090.654165048,-1915.7222261001
gdb_26310,CN(C)C1=COC(=N)O1,3.6637,1.07613,1.00087,3.5983,72.86,-0.2177,0.0188,0.2365,1246.547,0.135056,-455.146386,-455.137582,-455.136637,-455.180508,31.844,-1639.9709261581,-1649.554871115,-1659.037159614,-1524.626614341
gdb_1839,CC1=CC(=O)NC1,6.45943,2.03657,1.57872,4.6322,60.8,-0.2383,-0.0204,0.2178,758.1085,0.114051,-324.634377,-324.627477,-324.626532,-324.665631,24.429,-1411.999416494,-1420.112480355,-1427.817035857,-1320.3592571521
gdb_100921,CCC(O)C(OC)C=O,2.20594,1.079,0.77184,2.5444,76.42,-0.2423,-0.0292,0.213,1517.637,0.17793,-461.357444,-461.346068,-461.345123,-461.395173,38.935,-1932.6015906911,-1944.126420985,-1955.980693504,-1793.1389704591
gdb_23283,CC1C2CC(=NO)C1O2,2.78849,1.35285,1.184,1.8575,74.97,-0.2455,0.0088,0.2543,1108.787,0.147602,-439.021191,-439.01316,-439.012216,-439.053657,31.323,-1710.014108247,-1720.9722979141,-1731.0482099271,-1587.2532675591
gdb_44874,N=C1OC2CC1C21CO1,3.14139,1.57681,1.39136,4.0567,70.45,-0.2542,0.0253,0.2796,960.5907,0.125652,-437.844514,-437.837746,-437.836802,-437.875598,27.216,-1599.490320568,-1609.463948614,-1618.353868617,-1489.2332242141
gdb_63445,CC1(C)CC1(C#C)C#N,1.85455,1.77226,1.08335,4.2934,84.19,-0.2592,0.01,0.2692,1163.1372,0.144548,-364.789245,-364.779504,-364.77856,-364.823183,36.338,-1837.8176112591,-1847.7040155541,-1857.779927567,-1716.492511163
gdb_10623,CC1OC1(CN)C#N,2.61594,1.79783,1.26805,5.2431,66.18,-0.2539,0.0104,0.2644,993.4761,0.129325,-379.905245,-379.896476,-379.895532,-379.938607,31.003,-1529.1766821,-1537.894037128,-1546.78458464,-1422.73860552
gdb_47282,C1CNC(=O)C=CC1=O,3.20116,1.28267,0.96583,2.7806,74.19,-0.2571,-0.0834,0.1736,1160.6456,0.126099,-437.943348,-437.935481,-437.934537,-437.976384,29.316,-1661.5095450741,-1670.793540729,-1679.683460732,-1552.477346288
gdb_122832,CCCOCC(=N)OC,2.22438,0.95105,0.83446,2.0141,80.14,-0.2496,0.0227,0.2722,1556.9616,0.192054,-441.477207,-441.466261,-441.465317,-441.514884,37.916,-1995.4830125631,-2008.166224471,-2020.6141205041,-1849.25019773
gdb_16854,N=C1CC2NC2CO1,4.31424,1.86114,1.42537,3.4354,65.51,-0.252,0.0313,0.2832,857.9742,0.133593,-379.908692,-379.902175,-379.901231,-379.93937,25.577,-1531.339705623,-1541.470210919,-1550.360758431,-1423.217394887
gdb_126489,CCc1c(non1)CO,1.95723,1.67238,1.00074,2.5414,70.06,-0.2907,-0.0418,0.2488,1181.9746,0.135607,-455.110079,-455.101294,-455.100349,-455.144178,31.453,-1617.187956895,-1626.783824523,-1636.266113022,-1501.829212371
gdb_89848,OC1CC2(CN2)CC1O,2.88908,1.32638,1.1687,3.0869,74.09,-0.246,0.0645,0.3105,1128.5829,0.172556,-440.264464,-440.256171,-440.255227,-440.297249,33.172,-1862.32748529,-1874.898373087,-1886.16027711,-1726.395858201
gdb_44112,O=C1NC2=NCC3C1N23,3.64993,1.72861,1.47386,2.3676,66.34,-0.2551,-0.041,0.2141,867.1368,0.104162,-432.831507,-432.825503,-432.824558,-432.86184,24.157,-1430.79582108,-1439.471133005,-1447.174433489,-1333.078237073
gdb_57061,CC1COC1C(O)C#C,2.6929,1.23366,0.91868,1.2825,77.59,-0.2432,0.025,0.2682,1285.0346,0.156568,-422.963584,-422.953694,-422.95275,-422.999003,35.66,-1822.4693686281,-1833.150199317,-1843.819107335,-1695.18418805
gdb_34301,C#CC12COC(CO1)C2,3.41891,1.46116,1.31174,1.3442,73.73,-0.2466,0.0289,0.2755,1000.686,0.136708,-421.78721,-421.779916,-421.778972,-421.81868,29.363,-1712.1357161761,-1722.668454741,-1732.1513707491,-1595.743464329
gdb_118415,COC(CCO)C#CC,2.248,0.77357,0.59659,2.2418,84.96,-0.2471,0.0416,0.2887,1890.7402,0.178827,-424.1857,-424.174012,-424.173068,-424.224391,39.312,-1961.5065377581,-1972.836212753,-1984.691112781,-1822.903604856
gdb_101834,CCC(C)CCC1CC1,4.1021,0.58249,0.53922,0.0834,97.24,-0.2681,0.0859,0.354,2193.7324,0.250932,-353.557383,-353.546086,-353.545142,-353.594896,41.473,-2467.0648111891,-2483.9724136851,-2499.385289743,-2288.1218347131
gdb_73866,CC1=C(C)CC2CC2C1,2.40652,1.51779,1.06043,0.2278,92.29,-0.2178,0.0362,0.254,1238.6998,0.206555,-351.173817,-351.164627,-351.163683,-351.207489,35.648,-2227.058933923,-2241.7344869061,-2254.775378944,-2072.4476189221
gdb_118879,CCOC1(C)CC2CC12,2.77668,1.15734,0.99757,1.0065,86.06,-0.2389,0.0894,0.3282,1339.3026,0.204382,-388.262666,-388.253093,-388.252149,-388.297018,36.765,-2146.1366283011,-2160.571217828,-2173.612109866,-1991.695995748
gdb_88569,CC1CC1C1=CCOC1,3.38725,1.00045,0.95524,1.9742,86.88,-0.2175,0.02,0.2375,1355.9287,0.182667,-387.080985,-387.07193,-387.070986,-387.115748,33.425,-2032.4727855861,-2045.4553192871,-2057.310219315,-1891.6610210041
gdb_118351,CCCC(C=O)C1CN1,2.77497,0.88305,0.73184,2.1075,82.97,-0.2485,-0.0391,0.2094,1628.3194,0.19234,-404.330349,-404.319936,-404.318992,-404.367017,36.811,-2040.0041486041,-2053.0224503181,-2065.470346351,-1893.394200862
gdb_6344,CCC(=O)NC(=N)N,5.34288,1.1066,0.92998,0.7294,68.76,-0.2291,-0.0011,0.2281,1234.4373,0.142265,-397.240259,-397.231256,-397.230312,-397.274946,32.114,-1590.454190968,-1599.912634125,-1609.3961776421,-1477.853976008
gdb_99399,C(COC(=O)CO)C=O,7.46818,0.53224,0.5066,1.5265,67.35,-0.2678,-0.0401,0.2277,2044.153,0.132273,-496.133025,-496.122779,-496.121835,-496.170665,33.687,-1655.7860354851,-1664.465112464,-1673.948028472,-1542.753466824
gdb_74828,CC1=CC2NC2(C1)C=O,4.28556,1.09984,0.97542,2.8616,80.29,-0.2385,-0.0337,0.2048,1232.1057,0.147519,-401.953807,-401.945601,-401.944657,-401.986406,31.268,-1804.405894554,-1815.2548976551,-1825.330809668,-1681.984536235
gdb_69405,CC12CC1C(C=C2)C#N,3.11488,1.19888,1.15224,4.2418,81.28,-0.2521,-0.0062,0.2459,1155.72,0.148455,-364.82972,-364.821657,-364.820713,-364.862211,31.246,-1863.2160380341,-1874.1554024311,-1884.231314444,-1740.9829324151
gdb_39186,C1OC2C3NC22C1NC32,3.01135,1.67402,1.12745,1.8271,78.47,-0.1649,0.0302,0.1952,1038.3082,0.139047,-417.960834,-417.953477,-417.952532,-417.992436,29.169,-1660.211228953,-1670.7038069421,-1680.186095441,-1543.541618128
gdb_129431,c1(c(onn1)N)C(=O)N,2.82744,1.58428,1.01535,1.6226,64.86,-0.2357,-0.0297,0.2059,1057.4437,0.088033,-486.09557,-486.08667,-486.085726,-486.129452,30.862,-1311.21770604,-1317.1859441391,-1324.2968761271,-1221.848501769
gdb_57073,OC(C#N)C1CCC1O,2.54212,1.24517,0.96237,4.4371,72.31,-0.2742,0.0168,0.2909,1237.7843,0.146596,-439.074294,-439.064892,-439.063948,-439.10897,34.072,-1743.3367186741,-1753.434593502,-1763.510505515,-1621.962672876
gdb_21434,N=C1ON=C(O1)C#N,7.16725,1.4419,1.2004,1.8842,53.81,-0.2872,-0.0964,0.1908,875.0226,0.048795,-429.496954,-429.490856,-429.489912,-429.527486,21.512,-988.718240616,-992.890547957,-997.630123434,-926.738549177
gdb_102800,CC(C)C(CO)OC=O,1.99525,1.15808,0.82006,3.1737,76.41,-0.276,0.0012,0.2773,1449.8648,0.179609,-461.38886,-461.378125,-461.377181,-461.42559,37.899,-1952.3154134351,-1964.2424769981,-1976.0973770261,-1812.2259117121
gdb_29599,Cc1c[nH]cc1CC=O,2.91765,1.19845,0.93154,4.2608,79.99,-0.2085,-0.0138,0.1946,1253.7595,0.14726,-402.00149,-401.992406,-401.991461,-402.036258,32.719,-1834.327406201,-1844.6254564001,-1854.700740904,-1713.267114903
gdb_60353,CC(C)OCC(C)C#C,3.46203,0.69903,0.66757,1.0881,89.41,-0.2532,0.0573,0.3105,1819.8515,0.201525,-388.262946,-388.251467,-388.250523,-388.300521,41.208,-2146.312330821,-2159.550888194,-2172.591780232,-1993.894159775
gdb_43720,O=C1CC2(O1)C1CCC21,4.99975,1.06958,1.02965,4.3073,72.74,-0.2674,0.0108,0.2782,1176.9752,0.136303,-421.817792,-421.810441,-421.809497,-421.849743,28.685,-1731.3261964141,-1741.8231669661,-1751.3060829741,-1615.235776396
gdb_17618,CN(C)C(=O)C1CN1,4.02473,1.43104,1.1522,3.8666,71.06,-0.244,0.0181,0.2621,1067.6026,0.153937,-381.121352,-381.112406,-381.111462,-381.155523,30.983,-1664.443149649,-1674.826541072,-1684.903080594,-1545.141766078
gdb_131381,c1nc2[nH]nc(n2n1)O,3.59933,1.818,1.2079,2.9553,60.83,-0.2327,-0.001,0.2317,903.7979,0.081246,-464.992745,-464.986185,-464.985241,-465.023792,24.356,-1234.765774534,-1241.313830949,-1247.831766932,-1150.250979887
gdb_50535,O=CC1OCC1C1CC1,2.62619,1.22813,0.96952,3.7349,75.82,-0.2414,-0.0272,0.2142,1256.6394,0.158115,-422.992218,-422.983358,-422.982414,-423.027168,31.719,-1840.437461334,-1851.764626293,-1862.433534311,-1712.857979035
gdb_18583,OC1CC2CC=CC12,3.67885,1.9586,1.5744,1.6836,71.83,-0.2369,0.0141,0.251,856.4664,0.155996,-347.804295,-347.797504,-347.79656,-347.835134,27.358,-1763.0379912381,-1774.774919574,-1784.851459096,-1642.261961517
gdb_7415,CC(=O)N(C)C(=O)N,3.30919,1.80152,1.18377,2.2489,62.85,-0.264,-0.0083,0.2557,978.4504,0.129726,-417.138616,-417.129872,-417.128928,-417.17218,31.147,-1538.9432321761,-1547.67564742,-1556.566194932,-1432.375888742
gdb_6757,CC(O)C#CCCO,6.36195,0.6473,0.6093,0.8631,73.85,-0.2516,0.0407,0.2923,1807.4217,0.150994,-384.905817,-384.895623,-384.894678,-384.942643,34.701,-1690.0681071731,-1699.668994873,-1709.744906886,-1572.792950163
gdb_114648,COC1CC2NC1C2=O,2.86401,1.37782,1.18453,4.3816,72.09,-0.2419,-0.0111,0.2308,1105.4842,0.148265,-439.053086,-439.045096,-439.044152,-439.085882,30.21,-1730.0285078021,-1741.012425338,-1751.088337351,-1607.474745084
gdb_99899,CCC(O)(C#C)C1CC1,2.25798,1.32811,1.03044,1.6372,84.31,-0.2585,0.0391,0.2976,1275.4004,0.179332,-387.040493,-387.030229,-387.029285,-387.075252,38.792,-2007.0636911581,-2019.287566478,-2031.142466506,-1866.24941654
gdb_114013,COC1CC1CNC=O,3.23534,0.78235,0.67816,3.1216,78.22,-0.2402,0.0353,0.2756,1663.6342,0.169833,-440.280903,-440.270911,-440.269967,-440.317456,35.021,-1872.6431057411,-1884.147855747,-1895.40975977,-1739.0759325641
gdb_118866,CC1(CCO)CC2NC12,3.55872,0.92907,0.86543,0.6225,82.1,-0.2265,0.0799,0.3064,1423.054,0.193676,-404.297021,-404.287545,-404.286601,-404.33117,36.225,-2019.090528652,-2032.6968062991,-2045.144702332,-1870.899885739
gdb_86428,OC1CC(O)C2CCC12,2.3865,1.56233,1.12292,0.7258,76.72,-0.2502,0.067,0.3172,1135.6385,0.184003,-424.221162,-424.212658,-424.211714,-424.253994,33.679,-1983.759261916,-1997.086925567,-2008.941825595,-1841.479753783
gdb_94717,CC1COC2(C)CC2C1,3.16266,1.22977,1.05512,1.1869,85.33,-0.2204,0.0809,0.3013,1266.7503,0.206242,-388.293024,-388.284028,-388.283084,-388.326091,35.792,-2165.1865465231,-2179.983208743,-2193.024100781,-2009.939564905
gdb_27663,c1c(c([nH]c1N)O)C#N,3.25468,1.21955,0.89026,5.2471,72.79,-0.1987,0.0111,0.2098,1207.8219,0.102518,-432.917914,-432.909533,-432.908589,-432.95087,30.879,-1485.016991243,-1492.2007142751,-1499.904642268,-1388.945363343
gdb_89582,CC1CC2(C1)COCO2,4.35534,1.0015,0.96168,1.2458,78.79,-0.2457,0.0813,0.327,1323.2603,0.182836,-424.2224,-424.213775,-424.212831,-424.256131,32.725,-1984.5361180581,-1997.7878531201,-2009.642753148,-1842.8207405161
gdb_117753,CC(CO)(CCO)C#N,2.51265,0.95268,0.84242,2.6484,75.29,-0.2769,0.0294,0.3064,1447.5219,0.168596,-440.292171,-440.281352,-440.280408,-440.328167,38.361,-1879.7138771531,-1890.6996772161,-1901.961581239,-1745.797181463
gdb_125440,Cc1nc(no1)CC=O,4.65294,0.87307,0.78327,3.7618,68.44,-0.2585,-0.036,0.2224,1414.1785,0.110922,-453.968145,-453.959475,-453.958531,-454.003287,29.273,-1528.4657144031,-1536.356640078,-1544.653564076,-1427.132423538
gdb_91812,CC1OC2CC2(C)C1O,2.55509,1.49149,1.21495,1.3683,77.96,-0.2377,0.069,0.3067,1134.4997,0.181274,-424.218744,-424.209424,-424.20848,-424.252475,35.7,-1982.2419451541,-1995.057561461,-2006.912461489,-1840.5265676121
gdb_59696,CN(C)C1COC1C#N,2.20135,1.47482,1.03039,4.6811,76.4,-0.2347,0.0003,0.2351,1203.6389,0.158327,-419.174586,-419.165242,-419.164297,-419.2089,33.608,-1793.999912807,-1805.022735901,-1815.69101641,-1665.6611446181
gdb_86528,CC1CC(O1)C(=O)C=O,3.55019,1.00837,0.85852,2.0342,70.07,-0.2428,-0.0988,0.144,1344.9645,0.13295,-458.960701,-458.951461,-458.950517,-458.996196,31.976,-1684.327027332,-1693.638005874,-1703.120921882,-1570.204475538
gdb_99022,CC(C)(CC(=O)CO)O,2.9794,0.93693,0.86781,4.1649,75.67,-0.2606,-0.0251,0.2355,1442.2147,0.178179,-461.384967,-461.37411,-461.373165,-461.421368,39.636,-1949.8725208981,-1961.7230283631,-1973.577300882,-1809.576568714
gdb_74793,CC1=CC2CC1COC2,2.57408,1.64724,1.48061,1.1352,82.96,-0.2223,0.0254,0.2477,1030.8607,0.185578,-387.10724,-387.099636,-387.098692,-387.138857,31.047,-2048.9480343811,-2062.8410836411,-2074.695983669,-1906.162126485
gdb_37224,C1CC=C2C3OC3C2O1,3.33208,1.61126,1.29841,1.9609,73.99,-0.2381,-0.0014,0.2367,983.188,0.137097,-421.766438,-421.759477,-421.758533,-421.79785,27.644,-1699.1010992281,-1709.8427982901,-1719.325714298,-1582.672451859
gdb_33020,COCc1ncccn1,4.71569,0.95347,0.85009,1.4461,77.88,-0.2477,-0.0388,0.2089,1374.1674,0.13734,-418.044038,-418.035761,-418.034816,-418.078806,29.122,-1712.422487789,-1722.3377574981,-1731.820045997,-1597.739570458
gdb_20946,CCNc1ncon1,7.57383,1.13128,0.99933,1.8845,63.66,-0.2293,-0.0082,0.2211,1138.0301,0.120008,-395.984109,-395.976556,-395.975611,-396.016781,26.624,-1430.060380532,-1438.651606251,-1446.948530249,-1329.566696709
gdb_65212,OC1(CC1)C1CC2NC12,3.45027,1.2444,1.20013,3.4765,78.91,-0.222,0.0694,0.2914,1131.3124,0.171745,-403.085225,-403.077285,-403.076341,-403.117542,32.274,-1886.529252402,-1899.3222783851,-1910.584182408,-1750.559974773
gdb_26307,CN(C)C1=CNC(=N)O1,3.56926,1.07312,0.99036,3.1637,77.33,-0.1886,0.0326,0.2212,1269.179,0.147048,-435.275941,-435.266563,-435.265619,-435.310678,33.743,-1708.996916158,-1719.1092236931,-1729.185135706,-1587.300958243
gdb_118121,CCCC(O)C1CC1O,3.66741,0.75209,0.67513,2.6615,82.61,-0.2522,0.0611,0.3133,1752.6098,0.204218,-425.41303,-425.402572,-425.401628,-425.448895,38.909,-2103.8155388141,-2117.6941553671,-2130.7350474051,-1950.068303706
gdb_56626,OC(C#N)C(C=O)C=O,2.24273,1.28512,0.91609,2.2875,63.83,-0.2806,-0.0811,0.1995,1211.3663,0.096915,-473.831419,-473.8218,-473.820856,-473.867498,31.915,-1454.939857364,-1461.3467242541,-1469.050652247,-1360.932106565
gdb_73295,CC12OCC3(O)C1CC23,2.89161,1.84461,1.32697,1.2649,74.73,-0.2366,0.0653,0.3019,985.3131,0.15942,-422.986092,-422.978412,-422.977468,-423.017521,31.483,-1836.5933412,-1848.6609667791,-1859.329874797,-1706.8043997121
gdb_24883,N=C1OC(=CN=C1)C#N,3.49925,1.32468,0.96092,1.5091,75.29,-0.259,-0.1083,0.1508,1103.6268,0.078788,-431.690516,-431.683428,-431.682484,-431.722498,25.81,-1342.665319575,-1348.883306256,-1355.401242239,-1259.353459681
gdb_104753,CCC1(CO)OC1C#N,2.73173,1.16071,0.94086,2.784,72.79,-0.2828,-0.0077,0.2751,1265.6318,0.145553,-439.072401,-439.062655,-439.061711,-439.107495,34.703,-1742.1488441371,-1752.0308558691,-1762.1067678821,-1621.037097101
gdb_64031,CC1(C)OC=NC1C#C,2.36821,1.59,1.22688,2.0096,77.32,-0.2544,0.016,0.2704,1081.8103,0.145887,-401.936045,-401.927084,-401.92614,-401.970027,33.837,-1793.260079696,-1803.635313502,-1813.711225515,-1671.706566324
gdb_53775,C(#CC(=O)C(=O)N)C#N,4.54709,0.755,0.64749,4.945,73.0,-0.2756,-0.1296,0.146,1553.628,0.064488,-451.565265,-451.556513,-451.555568,-451.599875,29.647,-1276.3401283111,-1280.625387272,-1286.549699741,-1201.414926202
gdb_102551,CCC(OC)C1(C)CN1,2.06573,1.30866,0.96399,2.3106,85.43,-0.2348,0.0782,0.3131,1374.7723,0.215449,-405.519813,-405.508856,-405.507912,-405.556191,39.881,-2158.5518938661,-2173.005936172,-2186.639824215,-1998.389006742
gdb_15875,CC1CC(C)N1C=O,2.60561,1.84436,1.25998,3.993,73.65,-0.2384,0.0244,0.2628,1027.1481,0.164786,-365.088076,-365.07936,-365.078416,-365.121578,31.426,-1792.1663315091,-1803.5832302551,-1814.252765782,-1666.0677704501
gdb_75062,CC1=CNC(=O)C12CC2,2.37896,1.83347,1.13425,3.2697,79.27,-0.2007,0.0012,0.2019,1079.21,0.148161,-401.994921,-401.986529,-401.985585,-402.027605,32.141,-1830.20529958,-1840.9375860071,-1851.01349802,-1707.837279526
gdb_20680,CC1=NC(=N)C=NN1,3.8446,1.99186,1.32293,4.6474,69.27,-0.2272,-0.0435,0.1837,880.9999,0.109051,-374.91477,-374.907616,-374.906672,-374.946655,25.904,-1374.6212154,-1382.574264466,-1390.278819968,-1280.267079633
gdb_35090,C#CC1N=CN2CCC12,3.07968,1.53495,1.18877,2.6523,78.23,-0.2297,0.0083,0.238,1043.7051,0.137574,-380.819821,-380.812268,-380.811324,-380.852063,29.139,-1708.400155099,-1718.7703688331,-1728.253284841,-1592.388173706
gdb_39527,C1N=C2OCOC3C1C23,3.12765,2.05139,1.59706,3.3962,67.73,-0.2456,-0.0095,0.2361,846.884,0.127143,-437.8411,-437.834915,-437.833971,-437.871427,25.456,-1597.348004842,-1607.687470635,-1616.577390638,-1486.615884175
gdb_80400,CC1C2CC(C)(C)CC12,2.77769,1.26108,1.15102,0.1162,91.58,-0.2548,0.0735,0.3282,1257.0359,0.229604,-352.367458,-352.358047,-352.357102,-352.400917,37.833,-2348.227784278,-2364.5417632601,-2378.768019799,-2180.111848088
gdb_30097,CC1CN1C1=CC=CN1,3.62487,1.21674,1.02785,2.4031,83.52,-0.1724,0.0582,0.2305,1202.074,0.160499,-382.07549,-382.067094,-382.066149,-382.108907,32.241,-1868.492133706,-1880.1104628411,-1890.77874335,-1739.846513616
gdb_51305,C1CC(=O)C(=C1)NC=O,3.04982,1.24529,0.89393,1.4748,75.55,-0.24,-0.0513,0.1887,1236.0756,0.125329,-437.960354,-437.952317,-437.951373,-437.993557,29.278,-1672.180963128,-1681.358282253,-1690.248202256,-1563.2535583451
gdb_42499,C#CC(=O)COCC#N,6.47473,0.63205,0.58002,6.7068,71.34,-0.2815,-0.0721,0.2094,1757.0953,0.096987,-436.646499,-436.636942,-436.635998,-436.682531,31.811,-1475.5767458471,-1482.023145804,-1489.727073797,-1381.795525797
gdb_98997,CNC(=O)NC(=O)NC,4.078,0.84679,0.70745,3.3869,73.36,-0.2413,0.027,0.2683,1583.2866,0.146936,-472.491327,-472.480531,-472.479587,-472.529742,35.652,-1707.477716869,-1716.699589133,-1726.775501146,-1587.833713384
gdb_34274,N#CC12CC=C3CC1C23,3.70721,1.51629,1.22507,3.7184,80.62,-0.2331,-0.0546,0.1785,991.9972,0.125262,-363.525739,-363.518864,-363.51792,-363.556778,27.67,-1672.807844619,-1682.7155842201,-1691.605504223,-1563.034557704
gdb_88997,CC1CN1CC1CCO1,4.09594,0.82166,0.75606,1.9671,82.88,-0.2263,0.0865,0.3128,1585.3066,0.193655,-404.295536,-404.286019,-404.285075,-404.331108,34.577,-2018.1586777871,-2031.7392275651,-2044.187123598,-1870.860980181
gdb_132221,c1c(=O)cc(oc1F)F,1.9786,1.81029,0.94535,2.4391,56.07,-0.2526,-0.0416,0.211,1065.3996,0.064589,-541.79255,-541.785831,-541.784887,-541.824096,24.978,-1249.7004887341,-1255.2614734921,-1261.1864134701,-1173.1312130451
gdb_1152,OC12CC(O)(C1)C2,6.02667,2.05106,2.04718,1.2552,57.1,-0.251,0.0715,0.3224,680.1462,0.124842,-345.602096,-345.595662,-345.594718,-345.63177,25.692,-1403.6711170461,-1412.9651528451,-1421.263331861,-1304.406095845
gdb_15718,CCC1OCCC1O,3.32988,1.61458,1.26003,2.6331,71.24,-0.2378,0.0648,0.3026,1038.9553,0.177125,-386.148918,-386.140264,-386.13932,-386.182234,31.881,-1842.273552668,-1854.617909716,-1865.880441248,-1709.424877296
gdb_33888,N#CC12NC1C1CC2O1,3.55134,1.52505,1.33065,3.7232,69.48,-0.2604,0.0042,0.2646,947.558,0.114919,-416.746809,-416.740298,-416.739354,-416.777706,26.173,-1526.251235142,-1535.497580257,-1543.794504255,-1422.510192244
gdb_132661,c1c(nc(c(n1)N)N)F,3.20183,1.40364,0.97882,3.1988,70.43,-0.2074,-0.0312,0.1762,1095.7343,0.103134,-474.215721,-474.208379,-474.207435,-474.247293,28.812,-1426.386942846,-1434.22202022,-1441.925948213,-1329.225959322
gdb_98480,COC(=O)C1(CO)CN1,2.56586,1.24805,1.00307,3.5532,69.04,-0.257,-0.0007,0.2563,1237.7485,0.146719,-476.21997,-476.210357,-476.209413,-476.255147,33.865,-1698.0738669951,-1708.038709915,-1718.114621928,-1576.758179534
gdb_68159,OC12CC(C1)C(=O)C=C2,3.60146,1.42889,1.21852,3.1918,73.86,-0.2401,-0.0541,0.186,1017.9758,0.136947,-421.841516,-421.834198,-421.833254,-421.872855,29.716,-1746.2132199301,-1756.7308982791,-1766.213814287,-1629.738764404
gdb_36112,N#CCC12NC1C1CC21,3.38552,1.24653,1.07909,2.6677,75.45,-0.222,0.0252,0.2472,1131.3213,0.136385,-380.796015,-380.78833,-380.787386,-380.828616,29.843,-1693.461675845,-1703.749058391,-1713.231974399,-1577.674970183
gdb_78716,CC1C2C3C1OC23C#C,4.76623,1.16773,1.07109,2.0457,80.43,-0.2267,0.0165,0.2433,1149.2783,0.134412,-384.587843,-384.580044,-384.5791,-384.619792,30.922,-1723.7069821361,-1733.9234561651,-1743.406372173,-1607.8713307721
gdb_19749,O=C1C2C3CC1CN23,3.7288,2.34078,2.21623,2.5413,63.15,-0.24,-0.0214,0.2187,692.5573,0.122369,-362.670115,-362.664623,-362.663679,-362.699523,22.566,-1530.5772821881,-1540.463058974,-1548.760610481,-1428.6516228271
gdb_105721,COC1(OCC=C1)C#C,2.41861,1.53544,1.23958,0.9825,76.44,-0.2536,-0.0015,0.2521,1083.5956,0.133352,-421.780259,-421.77134,-421.770395,-421.813948,32.842,-1707.7739011171,-1717.286937557,-1726.769226056,-1592.774091741
gdb_26206,Cc1c[nH]c(n1)N(C)C,3.74418,1.10319,0.86984,3.3173,84.74,-0.1744,0.0608,0.2352,1370.8916,0.170934,-399.36871,-399.358846,-399.357901,-399.403523,35.518,-1903.543531428,-1915.1286025861,-1926.3898791,-1768.780326097
gdb_124057,C1c2c(onn2)N=CO1,3.93096,1.68373,1.1876,4.263,62.43,-0.2475,-0.0648,0.1826,916.2075,0.079741,-468.784338,-468.778074,-468.77713,-468.815541,23.053,-1264.86361621,-1271.598042798,-1278.115978781,-1180.806903133
gdb_17542,C1CC11CC2CC2C1,4.15105,1.73652,1.62853,0.2016,77.64,-0.2555,0.094,0.3496,895.2315,0.179515,-311.860095,-311.853218,-311.852274,-311.890731,28.584,-1934.386226287,-1947.8469218461,-1959.109453378,-1800.3678741391
gdb_3713,CCc1ccno1,6.9613,1.94664,1.66785,3.0629,59.36,-0.2518,-0.0069,0.2449,754.7058,0.114351,-324.581906,-324.575436,-324.574491,-324.612826,23.049,-1379.0733917551,-1387.4562844861,-1395.160839988,-1287.223644407
gdb_46490,C1CC12C=CC(=O)CN2,4.03283,1.19159,1.02013,3.6123,81.75,-0.2159,-0.0494,0.1664,1171.6414,0.149361,-401.958967,-401.951273,-401.950329,-401.991185,30.441,-1807.643840994,-1818.814128703,-1828.890040716,-1684.983401746
gdb_42800,O=C1C2CC1C(=C2)C#N,3.38995,1.27544,1.15249,4.3919,75.62,-0.2668,-0.06,0.2068,1055.4849,0.102097,-399.55388,-399.546909,-399.545965,-399.585547,26.662,-1554.1333425391,-1562.2031082791,-1569.907036272,-1457.8690693761
gdb_30828,CCc1c(cc(o1)N)O,2.26655,1.36672,0.89989,2.4617,77.6,-0.1693,0.0457,0.2151,1300.6028,0.146661,-439.115053,-439.105337,-439.104393,-439.149867,35.128,-1768.9133580051,-1778.8141950071,-1788.8901070201,-1647.625908449
gdb_30914,Cn1ccc(c1CO)N,2.08826,1.6667,0.98924,1.3067,81.12,-0.1775,0.0334,0.2109,1203.5429,0.159907,-419.229853,-419.220241,-419.219296,-419.264156,35.277,-1828.68045271,-1839.535103392,-1850.203383901,-1700.334781922
gdb_128760,Cc1cn[nH]c1COC,3.12458,1.05297,0.80358,3.5591,79.37,-0.2224,0.0285,0.251,1434.8146,0.159625,-419.222007,-419.212508,-419.211563,-419.257526,33.095,-1823.7570170961,-1834.6825762951,-1845.350856804,-1696.1743972521
gdb_16126,N#CC12COCC1N2,4.66932,1.67096,1.46326,3.9245,62.14,-0.2779,0.011,0.2889,841.5247,0.109478,-378.708194,-378.701724,-378.70078,-378.738814,24.361,-1405.868026055,-1414.250918786,-1421.955474288,-1311.080281569
gdb_32890,CCCc1cn(cn1)C,5.46192,0.74654,0.69585,3.6026,87.22,-0.2124,0.0357,0.2481,1711.4186,0.183391,-383.320884,-383.311212,-383.310268,-383.356423,34.531,-2022.136457338,-2034.7311904771,-2046.586090505,-1881.4514495741
gdb_103101,CCC1(O)C(C)C1C#C,1.83074,1.46095,1.10612,0.8464,85.48,-0.2294,0.0498,0.2792,1250.8411,0.179026,-387.051855,-387.041296,-387.040352,-387.086852,39.467,-2014.193448416,-2026.232208581,-2038.087108609,-1873.52852094
gdb_7346,CCNC(=O)C(C)C,4.00017,1.03072,0.98981,3.3214,76.77,-0.2387,0.0383,0.2771,1334.2409,0.187116,-366.312856,-366.30257,-366.301626,-366.349775,35.962,-1932.875184615,-1945.083999719,-1956.939527256,-1795.549860037
gdb_114036,CC1C2C(CO)OC12C,2.57732,1.24677,1.03292,2.6007,79.15,-0.2373,0.0679,0.3053,1263.5169,0.18104,-424.187265,-424.177704,-424.17676,-424.221414,36.009,-1962.4885893431,-1975.1529759811,-1987.0078760091,-1821.035510563
gdb_41645,C1CC2C3C4C(C3O1)N24,3.14195,2.04816,1.6766,0.9818,72.75,-0.2338,0.0901,0.3239,853.0218,0.151655,-401.890108,-401.88409,-401.883146,-401.920125,25.892,-1764.4341987631,-1776.6561915561,-1786.732103569,-1640.3926122061
gdb_94576,OC1COC1C1CCO1,2.84483,1.43332,1.22491,1.8211,70.55,-0.2454,0.0649,0.3103,1083.3632,0.160038,-460.119855,-460.111608,-460.110664,-460.153413,30.618,-1783.8549748041,-1795.566175271,-1806.235083289,-1655.145976305
gdb_90585,CN1CC2C1=NCC2=O,3.41995,1.36052,1.08006,2.504,75.38,-0.2328,-0.0299,0.2028,1114.7389,0.136531,-417.995901,-417.987941,-417.986997,-418.028643,29.539,-1682.216087056,-1692.330277118,-1701.813193126,-1566.261836491
gdb_116844,C(CO)C#CC(=O)C=O,3.58077,0.63331,0.54176,2.6266,74.72,-0.2594,-0.1041,0.1553,1905.7295,0.10876,-457.740878,-457.730732,-457.729788,-457.778782,33.031,-1546.7287363391,-1553.694086239,-1561.991010237,-1447.4888154981
gdb_77298,CN1C(CC=O)CC1=O,3.21844,1.03567,0.84991,3.549,74.8,-0.2488,-0.0379,0.2109,1335.0758,0.145658,-439.117852,-439.108335,-439.107391,-439.153514,32.802,-1770.6697556961,-1780.6954669891,-1790.771379002,-1649.914433772
gdb_69393,OC12CC1N(C=N)C2=O,3.31547,1.32698,1.04775,4.8878,70.05,-0.2406,-0.0219,0.2186,1108.9319,0.111531,-453.920939,-453.912627,-453.911683,-453.954089,30.269,-1498.843524549,-1506.959098446,-1515.256022444,-1396.260235756
gdb_65131,OC1(CC1)C1C2CC1O2,3.40741,1.24038,1.15841,1.5553,74.59,-0.2324,0.0686,0.301,1126.532,0.158436,-422.925917,-422.917909,-422.916965,-422.958677,31.74,-1798.8329871251,-1810.694789752,-1821.36369777,-1669.8792601161
gdb_11819,CN1CC2(CN2)C1=O,3.96809,1.6743,1.30935,4.8554,68.17,-0.2394,0.025,0.2643,946.9506,0.130842,-379.907657,-379.899799,-379.898855,-379.940082,27.956,-1530.690233808,-1539.979249535,-1548.869797047,-1423.664181295
gdb_81512,CN1C2CC1C2(N)C#N,3.19544,1.44974,1.13586,2.4493,78.0,-0.2185,0.0179,0.2364,1084.3559,0.147147,-398.04412,-398.035336,-398.034392,-398.077899,32.951,-1700.2030050321,-1710.688680422,-1720.764592435,-1578.161917167
gdb_81873,CN1C2CC2(C)OC1=O,2.91165,1.52082,1.15518,4.6969,72.67,-0.2365,0.0548,0.2913,1097.5215,0.147303,-439.125871,-439.117338,-439.116394,-439.1589,31.861,-1775.7017503671,-1786.3449305161,-1796.420842529,-1653.2941972461
gdb_24543,c1cc-2nccoc2c1,3.86055,1.75809,1.20798,1.7101,82.06,-0.2066,-0.0817,0.1249,942.5676,0.104105,-399.57898,-399.572961,-399.572017,-399.609156,24.65,-1569.883818439,-1578.5509727471,-1586.25490074,-1472.683929357
gdb_25178,C#Cc1cccoc1=O,3.15478,1.50778,1.02019,4.3018,79.8,-0.2308,-0.0742,0.1567,1070.3793,0.089058,-419.452554,-419.445199,-419.444254,-419.484505,27.802,-1502.8213041001,-1509.76155364,-1516.871858119,-1413.472807626
gdb_21607,c1c(c(=O)nno1)N,3.52275,2.3674,1.4174,4.9375,59.48,-0.2346,-0.0859,0.1488,775.8766,0.071286,-430.682444,-430.675757,-430.674813,-430.713165,24.915,-1104.772265112,-1110.35207514,-1116.277642627,-1029.540211102
gdb_89807,OC1CC2(CC2)C2NC12,3.14172,1.34924,1.12744,2.2503,78.35,-0.2329,0.0721,0.3051,1136.6183,0.172927,-403.118265,-403.110386,-403.109441,-403.150478,31.989,-1907.2621497621,-1920.0934537941,-1931.354730308,-1771.2276111971
gdb_20069,C1CC1C2OCCO2,4.65936,1.51575,1.36325,1.0634,67.71,-0.2493,0.0895,0.3388,962.1631,0.154947,-384.925278,-384.917736,-384.916792,-384.958228,27.475,-1702.280059822,-1713.54510139,-1723.621640912,-1582.5726779281
gdb_98368,COC(=O)C(O)CC=O,3.04042,0.87441,0.71127,3.6093,66.91,-0.2494,-0.0251,0.2242,1535.0894,0.132269,-496.135531,-496.125288,-496.124343,-496.172434,34.229,-1657.3585730391,-1666.039532545,-1675.521821044,-1543.863530245
gdb_55404,CC(=O)C1CCCC1=O,2.52876,1.39242,1.02671,2.5087,76.64,-0.2458,-0.0326,0.2132,1203.2584,0.158395,-423.089559,-423.080671,-423.079727,-423.123723,32.821,-1901.5198149031,-1912.8294096101,-1923.498317628,-1773.44711053
gdb_711,N1C2C1C1NC21,7.83461,4.13288,3.97847,2.8506,48.92,-0.2009,0.0708,0.2717,409.7592,0.097677,-265.289023,-265.284536,-265.283592,-265.316426,18.091,-1087.206405675,-1095.055915756,-1101.575734266,-1008.910225218
gdb_31586,COc1[nH]c(c(n1)O)N,3.37586,1.16251,0.87352,0.7536,68.42,-0.177,0.0605,0.2375,1276.2106,0.124855,-471.230388,-471.221195,-471.220251,-471.264257,33.083,-1544.0787658321,-1552.529429535,-1561.419349538,-1434.953068205
gdb_40132,C1CC12CC=CC=CC2,2.65152,1.53462,1.16844,0.4802,90.7,-0.2102,-0.02,0.1903,1133.738,0.184728,-349.95681,-349.948712,-349.947768,-349.990095,32.282,-2091.2277082741,-2104.8113955971,-2116.666295625,-1949.7445090621
gdb_31444,c1c[nH]c(=O)nc1CO,2.95654,1.32014,0.91785,6.5895,71.9,-0.2337,-0.0475,0.1861,1193.4354,0.113695,-453.998805,-453.990787,-453.989843,-454.032137,29.12,-1547.7051403431,-1556.0052018861,-1564.302125884,-1445.236058188
gdb_44098,O=C1OC23CCC2OC13,3.93307,1.48879,1.22893,4.3629,64.71,-0.2584,-0.0176,0.2407,978.6292,0.113157,-457.734129,-457.72743,-457.726485,-457.765276,26.222,-1542.4936780981,-1551.6220515211,-1559.91834801,-1439.0136789441
gdb_27820,Cc1nc(cc(=O)o1)N,2.02597,1.87953,0.98112,4.8007,73.43,-0.2253,-0.0354,0.1899,1140.206,0.112738,-454.03338,-454.025064,-454.02412,-454.066264,30.78,-1569.4012640181,-1577.514327879,-1585.811251877,-1466.651057831
gdb_72013,CC12OC3CC1C(=O)C23,2.62609,1.90514,1.45501,1.5855,71.2,-0.2341,-0.016,0.2181,933.1037,0.136506,-421.805117,-421.798044,-421.7971,-421.836368,28.51,-1723.3725198391,-1734.043937893,-1743.526853901,-1606.8428435211
gdb_45689,O=C1CC=C2CCC2O1,3.53031,1.40333,1.07291,4.2995,75.24,-0.2479,-0.0037,0.2442,1099.0785,0.137302,-421.854628,-421.847279,-421.846335,-421.886695,28.482,-1754.4411179381,-1764.9393435081,-1774.422259516,-1638.423488964
gdb_127621,Cn1c2c(cn1)[nH]cn2,3.48937,1.71772,1.15962,2.6776,73.95,-0.2161,0.0008,0.2169,991.5567,0.116702,-413.01679,-413.009589,-413.008645,-413.049056,26.632,-1534.791632632,-1543.604369028,-1551.901293026,-1431.549459389
gdb_31107,NC1=C(C[NH3+])C=C([O-])O1,3.60952,0.75554,0.62744,7.6132,81.01,-0.1929,-0.0247,0.1682,1721.4313,0.130704,-455.183607,-455.171828,-455.170884,-455.223069,39.789,-1663.327438647,-1671.0445443291,-1680.527460337,-1551.33402489
gdb_71782,CC12CC3C4OC1C4C23,2.97931,1.92276,1.76074,1.6105,77.1,-0.2348,0.0644,0.2992,885.4789,0.160971,-385.820727,-385.814179,-385.813235,-385.851125,28.136,-1869.501168178,-1882.2797614541,-1892.948669472,-1739.3212885831
gdb_52894,CC#CC1(OC1C)C#C,1.94513,1.23722,0.83782,2.156,85.86,-0.2472,0.0043,0.2516,1419.5932,0.131083,-384.612167,-384.601866,-384.600922,-384.64838,36.099,-1738.970511052,-1747.616957563,-1757.099873571,-1625.810558064
gdb_26398,CC(O)CC1=CN=CO1,4.46778,0.91904,0.78911,3.3068,73.8,-0.2321,0.0094,0.2416,1426.2616,0.147737,-439.11924,-439.110512,-439.109568,-439.153379,31.924,-1771.5407381881,-1782.0615540821,-1792.137466095,-1649.8297200571
gdb_45036,O=C1CC2OC2C(=O)C1,2.34479,1.76577,1.15319,2.8874,66.16,-0.2556,-0.0489,0.2067,1021.1777,0.112206,-457.790521,-457.783098,-457.782154,-457.82311,27.879,-1577.8801656261,-1586.554222533,-1594.851146531,-1475.30503445
gdb_84955,CC1CC(=O)C(=N)N1C,2.22678,1.66415,1.05514,4.4014,79.46,-0.2226,-0.0544,0.1682,1163.2414,0.15931,-419.250696,-419.241458,-419.240514,-419.285331,33.533,-1841.7596227971,-1852.8489618451,-1863.5178698631,-1713.622284997
gdb_72788,OC12COC1=NCC2=O,2.54497,1.81744,1.34991,1.4131,62.71,-0.2412,-0.0597,0.1815,933.3476,0.100055,-473.78773,-473.780027,-473.779083,-473.820178,28.193,-1427.5246166631,-1435.133790797,-1442.83771879,-1331.238380685
gdb_103715,CCC1(O)CC1(O)C#N,2.96306,1.16279,0.98072,3.7112,74.03,-0.2662,0.0156,0.2818,1247.0068,0.144462,-439.080669,-439.070751,-439.069807,-439.115132,36.477,-1747.3370885491,-1757.111168733,-1767.1870807461,-1625.829383334
gdb_97582,CCC#CC(O)C(C)O,2.84059,0.73082,0.63319,3.0994,84.64,-0.2488,0.0289,0.2777,1840.187,0.17947,-424.204648,-424.193451,-424.192507,-424.242631,39.673,-1973.3965782901,-1985.034360204,-1996.889260232,-1834.3493690161
gdb_123636,C1C2NC2C2=C1C=NO2,4.03069,1.57025,1.22934,4.2645,70.61,-0.2387,-0.0113,0.2274,962.1949,0.116218,-416.769625,-416.763501,-416.762556,-416.800081,24.77,-1540.5684804861,-1550.0576715841,-1558.353968073,-1436.550706119
gdb_113797,COC1CC1C1(C)CC1,2.93271,1.14048,0.94431,1.2571,86.67,-0.2411,0.0848,0.3259,1363.7555,0.204242,-388.251568,-388.241639,-388.240695,-388.286482,37.453,-2139.1725334191,-2153.3837297421,-2166.42462178,-1985.084560924
gdb_91930,CC1(C)C2NC2CC1O,2.1603,1.68592,1.29673,2.4887,81.08,-0.2361,0.0692,0.3053,1103.9665,0.194376,-404.333779,-404.324652,-404.323708,-404.36691,36.203,-2042.156504474,-2055.9817827621,-2068.429678795,-1893.3270573991
gdb_22967,OCCC1OCC1=NO,3.65364,0.76298,0.66569,1.8419,72.95,-0.2491,-0.0054,0.2436,1641.9224,0.145329,-476.145435,-476.135744,-476.1348,-476.180918,34.158,-1651.3024836801,-1661.218380898,-1671.294292911,-1530.1788139731
gdb_47288,N=C1CCC(=O)CCO1,3.18332,1.24483,0.95421,1.6638,73.7,-0.2511,-0.0238,0.2273,1200.8698,0.148594,-439.116179,-439.107898,-439.106954,-439.149773,30.915,-1769.619933139,-1780.421245556,-1790.497157569,-1647.566922603
gdb_24304,C1C2CCC3=C2N1C=C3,2.91442,2.19125,1.43124,1.9133,81.64,-0.197,-0.0033,0.1937,911.1966,0.151561,-364.773937,-364.767491,-364.766547,-364.804503,26.872,-1828.211703487,-1840.1657499371,-1850.24166195,-1704.7706430431
gdb_101269,CCC(C)C1CC1C#N,2.57172,0.97626,0.85639,4.1354,86.99,-0.2835,0.0316,0.3151,1477.9431,0.193242,-367.229566,-367.219371,-367.218427,-367.265096,37.332,-2113.43776182,-2126.5934880051,-2139.041384038,-1966.3697325081
gdb_27987,Cc1cc(cn1C=O)O,2.47925,1.39746,0.89872,4.3817,76.7,-0.2053,-0.0314,0.1739,1228.2959,0.124033,-437.94258,-437.93408,-437.933136,-437.975547,31.48,-1661.0276181621,-1669.91440062,-1678.804320623,-1551.952121255
gdb_61885,CC(CN1CC1)NC=O,3.25636,0.86593,0.75767,4.35,81.58,-0.2414,0.0337,0.2752,1552.7374,0.182133,-420.404511,-420.394733,-420.393789,-420.439914,35.452,-1937.9372997181,-1950.464889394,-1962.319789422,-1796.910927058
gdb_11923,CC12CC1(CO2)C#N,3.38337,1.80151,1.50992,2.9946,67.14,-0.258,0.0094,0.2674,870.8081,0.1184,-362.642035,-362.634639,-362.633694,-362.673568,27.476,-1512.9568294681,-1521.6478291181,-1529.944753116,-1412.364626732
gdb_113363,COC1(CC1CO)C=O,2.8919,1.00522,0.87289,2.4205,74.31,-0.2421,-0.0223,0.2198,1375.6652,0.155971,-460.136843,-460.126724,-460.12578,-460.17224,35.716,-1794.5150976961,-1805.0516013151,-1815.720509333,-1666.9600882481
gdb_99821,CCC(O)(C#N)C(N)=N,2.0955,1.3479,1.18514,3.9083,73.66,-0.2509,-0.0037,0.2472,1175.4589,0.145788,-435.284946,-435.274741,-435.273797,-435.320034,37.31,-1714.647634703,-1724.240992295,-1734.316904308,-1593.171932447
gdb_29088,CC1=COC(=N)C(=N)O1,3.0542,1.4893,1.0074,4.702,73.68,-0.2285,-0.0447,0.1838,1122.4646,0.112305,-453.959786,-453.95171,-453.950766,-453.993141,29.708,-1523.2203666721,-1531.484032693,-1539.780956691,-1420.765717224
gdb_107585,CCC12OC1CCC2=O,2.66535,1.53883,1.12274,2.6482,75.08,-0.2377,-0.0269,0.2109,1131.5151,0.158828,-423.050297,-423.041709,-423.040765,-423.083653,32.295,-1876.8825565451,-1888.3804039521,-1899.04931197,-1748.3028249001
gdb_6046,CC(C)(C(=O)N)OC,2.97072,1.64607,1.38731,3.2067,67.77,-0.2392,0.0388,0.2779,992.9727,0.162527,-402.233631,-402.223648,-402.222704,-402.268516,35.81,-1746.8275512411,-1757.4487685751,-1768.118304102,-1621.3408114571
gdb_13122,COCC1COC1=O,4.48076,1.18811,1.03102,3.6624,61.41,-0.2656,0.0063,0.2719,1126.5124,0.129854,-420.884679,-420.876509,-420.875565,-420.918432,27.932,-1540.4705890821,-1549.563822001,-1558.454369513,-1434.382035015
gdb_125806,Cc1noc2n1cnn2,3.54782,1.73965,1.17587,6.1601,64.35,-0.2598,-0.0422,0.2177,954.339,0.090934,-448.90373,-448.897114,-448.89617,-448.934812,24.802,-1327.512232243,-1334.914328407,-1342.025260395,-1236.642026444
gdb_125936,CC1CC2=NOC(=N)N12,2.71206,1.72298,1.15556,4.5578,72.29,-0.2218,0.0022,0.224,1040.2969,0.124976,-434.028578,-434.020859,-434.019914,-434.061349,28.964,-1554.117027305,-1563.493266783,-1572.3825592771,-1444.5583484681
gdb_86656,OC1CN(C=O)C(=O)C1,2.88156,1.32415,1.04739,6.1805,67.01,-0.2473,-0.0311,0.2162,1131.1974,0.124123,-475.079258,-475.070877,-475.069932,-475.112753,30.259,-1610.118440501,-1619.079269021,-1627.968561515,-1501.118244674
gdb_63191,CC1(C)C=C2CC3C2N13,3.17811,1.58402,1.50828,0.7729,85.11,-0.2071,-0.0415,0.1656,994.6196,0.170034,-365.894233,-365.886285,-365.88534,-365.925932,32.549,-1903.355906237,-1916.1445396571,-1927.405816171,-1767.2548517181
gdb_72962,CC12CCN1C2(C)C#N,2.59023,1.53759,1.20092,5.0425,80.5,-0.2494,0.0245,0.274,1098.3157,0.158354,-382.047099,-382.038109,-382.037165,-382.080228,34.012,-1850.676525687,-1861.9221144761,-1872.591022494,-1721.850183005
gdb_96393,CC1COCCC1C#C,2.01622,1.62552,1.16976,1.0367,83.32,-0.2411,0.0484,0.2895,1161.2302,0.182974,-387.070957,-387.062031,-387.061087,-387.104066,34.854,-2026.1801253341,-2039.243607696,-2051.098507724,-1884.330460866
gdb_100053,CC(C)(CO)C1COC1,2.97757,1.03106,0.9468,2.3746,80.73,-0.2422,0.0652,0.3074,1356.2461,0.203736,-425.399365,-425.388804,-425.38786,-425.43544,38.464,-2095.2406283291,-2109.054611455,-2122.095503493,-1941.6251701111
gdb_77278,OC1C(OC=O)C1C#N,2.24084,1.3733,1.06647,5.5898,63.65,-0.2803,-0.0251,0.2551,1123.9268,0.098684,-473.823172,-473.814395,-473.813451,-473.857433,30.403,-1449.7647906411,-1456.700020109,-1464.403948102,-1354.61622848
gdb_77140,CC1N(CC1=O)C(C)=O,2.91908,1.20233,0.91068,2.2723,74.62,-0.2492,-0.0394,0.2098,1273.4735,0.144805,-439.124764,-439.115089,-439.114145,-439.160002,33.83,-1775.0070979041,-1784.9336627751,-1795.009574788,-1653.985712164
gdb_27709,C#Cc1c(nc(o1)O)N,2.94222,1.36064,0.93108,1.3393,73.29,-0.1913,-0.0029,0.1884,1154.3893,0.088806,-452.75122,-452.743049,-452.742104,-452.783686,30.743,-1392.685944492,-1399.11289167,-1406.223196149,-1303.044401315
gdb_10242,CC(=O)C(C=O)C#C,2.48448,1.87158,1.20389,1.4723,65.46,-0.2561,-0.0594,0.1967,982.1708,0.102314,-382.528456,-382.519515,-382.518571,-382.562527,30.59,-1453.9559232521,-1460.788868753,-1468.493424255,-1361.693902491
gdb_83966,OC1C2CCOC1C=C2,2.20605,1.95487,1.83774,2.0211,73.92,-0.2436,-0.0016,0.2419,908.3808,0.163025,-423.031898,-423.025026,-423.024081,-423.062598,29.239,-1865.3370184541,-1877.911671305,-1888.579951814,-1735.0906229051
gdb_115745,CCC1CCC1CC#C,3.42065,0.85224,0.73199,0.8384,92.03,-0.2561,0.058,0.3141,1621.4959,0.204466,-351.118506,-351.108374,-351.10743,-351.153847,37.883,-2192.3507836241,-2206.4352231291,-2219.476115167,-2038.786781144
gdb_83622,CC1C2CCC2=CC1=O,2.94571,1.49591,1.10781,4.0296,83.38,-0.2304,-0.0376,0.1928,1116.305,0.160341,-385.905643,-385.897699,-385.896755,-385.938179,30.959,-1922.7867224221,-1934.6893131341,-1945.358221152,-1793.9484570691
gdb_27814,CC1=NC(C)=NC(=N)N1,1.98728,1.89646,0.9822,3.1814,80.32,-0.226,-0.044,0.182,1186.7946,0.137098,-414.259177,-414.250507,-414.249563,-414.29301,31.4,-1686.549036701,-1696.2170678641,-1705.699983872,-1570.919208289
gdb_76354,CC1C(C)C1(C#N)C#N,1.97722,1.39802,1.20799,5.2513,78.73,-0.2949,-0.0098,0.285,1155.6215,0.134661,-380.892325,-380.882793,-380.881849,-380.926518,33.967,-1753.8970676351,-1763.0254410581,-1772.508357066,-1639.1093563011
gdb_26777,Cc1c([nH]c(n1)C#C)N,3.60139,1.12802,0.866,3.6911,86.7,-0.193,-0.0061,0.1869,1294.1648,0.124058,-396.941094,-396.931961,-396.931016,-396.974942,33.394,-1635.895882712,-1644.385451973,-1653.274744467,-1527.2690547401
gdb_116258,COC1COCC1C#C,1.96817,1.61757,0.99078,1.7761,77.77,-0.2488,0.0505,0.2994,1222.8568,0.157899,-422.978426,-422.969085,-422.968141,-423.013127,33.726,-1831.7828572061,-1842.808190336,-1853.477098354,-1704.047125166
gdb_120338,OCCN1C2COCC12,3.56356,1.03332,1.00413,2.5845,75.41,-0.2354,0.082,0.3174,1271.1402,0.172356,-440.247516,-440.239144,-440.2382,-440.281131,31.655,-1851.6924627581,-1864.213777344,-1875.475681367,-1716.281668139
gdb_9186,CNC(=O)CCC#N,7.91392,0.81248,0.75001,5.0929,67.25,-0.2649,0.0142,0.2791,1443.408,0.12963,-379.975134,-379.965819,-379.964875,-380.010962,30.803,-1573.0326586011,-1581.407393715,-1590.297941227,-1468.142019215
gdb_39188,C1OC2C3OC22C1NC32,2.43637,1.75545,1.5717,2.0079,70.49,-0.2269,-0.0192,0.2077,927.4272,0.126076,-437.865297,-437.85807,-437.857126,-437.897178,27.762,-1612.5318401151,-1622.21744153,-1631.107361533,-1502.774868434
gdb_93044,CC1CC=CC2OCC12,2.37562,1.72337,1.17709,2.0908,82.44,-0.2357,0.0116,0.2473,1112.3266,0.184591,-387.089231,-387.081134,-387.08019,-387.121818,31.796,-2037.6472248,-2051.2309121231,-2063.085812151,-1895.4700006341
gdb_129259,N=C1ON=C(C=N1)C#C,5.84402,1.08456,0.91479,3.7443,76.59,-0.2595,-0.1101,0.1494,1164.4871,0.076419,-431.59642,-431.588957,-431.588013,-431.629446,27.292,-1283.619232711,-1289.601903517,-1296.1198395,-1200.962492213
gdb_117026,CNCC(=O)C(=O)C#N,3.65405,0.89143,0.7697,3.0069,68.1,-0.2414,-0.1361,0.1053,1438.4714,0.109775,-453.950623,-453.940813,-453.939869,-453.986849,32.667,-1517.4705017051,-1524.64606712,-1532.942991118,-1416.817430596
gdb_19249,OC1C2OC2C1C#N,3.33567,2.05382,1.61843,4.9247,57.58,-0.2765,0.0141,0.2906,785.832,0.09543,-398.563441,-398.556631,-398.555687,-398.594647,25.11,-1327.3051542731,-1334.5861412,-1341.697700697,-1239.622694194
gdb_23343,COC1C2CC1C2=NO,3.90861,0.97365,0.90014,1.4146,77.52,-0.2369,0.0281,0.265,1332.2784,0.146505,-438.967285,-438.958647,-438.957703,-439.00083,32.203,-1676.1876080931,-1686.764899797,-1696.84081181,-1554.1038496161
gdb_99784,COC(C(C)C)C1CO1,1.91912,1.29308,0.94898,1.807,82.14,-0.2524,0.0775,0.3299,1383.932,0.202778,-425.396897,-425.386052,-425.385108,-425.433181,38.783,-2093.6919361171,-2107.327706687,-2120.368598725,-1940.2076272801
gdb_11869,C1CC12C=CC(=O)N2,5.12685,1.60813,1.35629,4.5764,70.16,-0.2322,-0.0272,0.2051,895.4435,0.119792,-362.695793,-362.688831,-362.687887,-362.727337,26.548,-1546.69045829,-1555.653796846,-1563.951348353,-1446.105158153
gdb_57441,CC(C)(C)C1CC1C=O,2.55444,1.07107,0.95005,3.3441,87.46,-0.2434,-0.0172,0.2261,1381.0714,0.202927,-388.296276,-388.285825,-388.284881,-388.332244,39.165,-2167.227205791,-2181.1108424161,-2194.151734454,-2013.8006277821
gdb_125152,Cc1c(onn1)C(=O)N,2.72855,1.56159,0.99934,2.3022,66.59,-0.275,-0.0687,0.2063,1098.3426,0.099943,-470.026177,-470.017676,-470.016732,-470.059828,30.038,-1416.2771453471,-1423.38493979,-1431.088867783,-1320.38561253
gdb_16241,CC1CCCC11CO1,2.70894,2.17976,1.40163,1.7733,74.0,-0.252,0.0774,0.3293,950.4471,0.177906,-349.006351,-348.99857,-348.997625,-349.03871,30.281,-1889.487329828,-1902.380129742,-1913.642033765,-1756.294152015
gdb_55221,CC(=O)C1CNC(=O)C1,3.89651,0.98168,0.86812,4.8799,72.79,-0.2417,-0.026,0.2157,1335.8772,0.147566,-439.155207,-439.146195,-439.145251,-439.190337,32.223,-1794.1103543911,-1804.452957729,-1814.528869742,-1673.0211976791
gdb_3772,Cn1c(=O)[nH]nn1,4.12379,3.60526,1.94734,0.4801,48.26,-0.2507,-0.0251,0.2255,602.5709,0.079764,-372.755216,-372.749043,-372.748099,-372.785539,21.082,-1042.014462513,-1047.916184658,-1053.842379654,-968.922214193
gdb_133659,CC(O)C(N)C(F)(F)F,2.37934,1.27862,1.01408,1.9248,57.26,-0.2595,0.0679,0.3273,1182.5843,0.13077,-586.649183,-586.639303,-586.638358,-586.684289,35.662,-1540.7109250291,-1549.6190427931,-1559.1013312921,-1426.0418128961
gdb_79076,CC1C2C3C=CC1C23C,2.65751,1.67781,1.42337,0.5392,86.61,-0.2152,0.0198,0.2349,1045.1552,0.183442,-349.937868,-349.929832,-349.928888,-349.969754,32.722,-2079.341432796,-2092.9640256771,-2104.818925705,-1936.9803484931
gdb_72693,OC12CCC1(OC2)C=O,2.28263,1.54062,1.48283,2.5228,69.26,-0.2462,-0.0393,0.2069,1004.3761,0.134011,-458.935533,-458.927143,-458.926198,-458.968743,31.3,-1668.5338808201,-1678.378242012,-1687.860530511,-1552.9774709611
gdb_93594,CC1COC(=NC1)C#C,4.89212,0.99236,0.85362,2.1711,82.63,-0.2472,-0.02,0.2272,1348.553,0.147313,-401.932603,-401.923881,-401.922937,-401.965902,32.657,-1791.100193718,-1801.625402175,-1811.701314188,-1669.1180916991
gdb_46149,O=C1CCC(OC1)C#C,4.38791,1.01555,0.86686,2.6756,75.15,-0.2376,-0.0265,0.2111,1288.7043,0.1349,-421.808548,-421.800157,-421.799213,-421.841782,31.573,-1725.525503218,-1735.36986441,-1744.852780418,-1610.240177247
gdb_58767,CC(C)C12CC(C1)OC2,2.94666,1.24628,1.19131,1.8338,84.3,-0.2339,0.0718,0.3058,1200.0946,0.206357,-388.277738,-388.268936,-388.267992,-388.310957,34.985,-2155.5944439491,-2170.5128429151,-2183.553734953,-2000.442843699
gdb_94626,CC1CCC1CCC#C,3.73425,0.73788,0.66147,0.8964,92.09,-0.2555,0.0583,0.3138,1754.9045,0.20447,-351.118614,-351.108495,-351.107551,-351.154119,37.864,-2192.418554596,-2206.5111517181,-2219.552043756,-2038.957463592
gdb_71823,OC12CC3C=CC(C1)C23,3.22769,1.73561,1.39179,1.2395,79.1,-0.2318,0.0206,0.2524,959.8704,0.16125,-385.874208,-385.867155,-385.86621,-385.905114,29.715,-1903.0609770071,-1915.5226782381,-1926.190958747,-1773.1998719841
gdb_106373,CCC12CC(O1)C(C)C2,3.59838,1.13857,1.08019,1.5162,85.12,-0.2399,0.0882,0.3281,1275.2133,0.206252,-388.289632,-388.280729,-388.279785,-388.322849,35.211,-2163.058035995,-2177.9130565521,-2190.95394859,-2007.9051807271
gdb_83853,CN1C2COCC(=O)C12,2.09978,1.87841,1.30098,2.6866,72.19,-0.2402,-0.0343,0.2059,1025.9978,0.148004,-439.059128,-439.051038,-439.050094,-439.091882,30.595,-1733.81991718,-1744.741083816,-1754.816995829,-1611.239799084
gdb_11381,CCC1CC(=O)C=C1,5.43078,1.20273,1.04697,3.722,74.9,-0.2349,-0.0432,0.1917,1137.3805,0.154094,-347.84875,-347.840807,-347.839863,-347.881664,29.333,-1790.933903833,-1801.9479418011,-1812.024481323,-1671.4599552871
gdb_127097,Cn1cc(nn1)N(C)C,4.1251,1.06926,0.86867,3.968,81.48,-0.1907,0.0096,0.2004,1355.9105,0.159324,-415.378427,-415.368933,-415.367989,-415.413102,33.488,-1761.036865037,-1771.9649342721,-1782.63384229,-1632.564437431
gdb_93315,CC1COC(=N)C1C#C,2.11229,1.67084,1.13175,3.1122,78.61,-0.2577,0.0158,0.2735,1126.7186,0.14739,-401.937826,-401.929058,-401.928114,-401.971224,32.96,-1794.377673225,-1804.874016268,-1814.949928281,-1672.457694597
gdb_33200,CCOCc1ccc[nH]1,5.19974,0.75752,0.68404,2.0226,84.01,-0.1962,0.0439,0.2401,1679.0309,0.171528,-403.18036,-403.171105,-403.170161,-403.215584,33.507,-1946.2273211171,-1958.1951727651,-1969.457076788,-1812.082212151
gdb_18107,C1CC2CC=CC2C1,3.38535,2.16201,1.65583,0.1489,78.43,-0.2337,0.0313,0.265,861.7542,0.18112,-311.902658,-311.895969,-311.895025,-311.933656,27.163,-1961.094891854,-1974.673559105,-1985.936090637,-1827.303697964
gdb_47297,N=C1COC(=N)OCO1,3.62899,1.3556,1.04371,2.7613,65.09,-0.2788,-0.0107,0.2682,1083.1662,0.114129,-491.086599,-491.079016,-491.078072,-491.119399,27.945,-1466.120812726,-1474.693213175,-1482.990137173,-1363.061872111
gdb_88308,CN1CC1C(=O)CC#C,4.27868,0.85191,0.80402,1.6123,80.83,-0.2328,-0.0301,0.2027,1462.1569,0.144399,-401.894292,-401.884649,-401.883705,-401.929476,34.781,-1767.059696419,-1777.0069690871,-1787.0828811,-1646.260448865
gdb_67794,CC12C=CC3C=CC1C23,3.06695,1.86804,1.47774,0.245,84.68,-0.2157,0.0143,0.2301,948.1881,0.161296,-348.756204,-348.749202,-348.748258,-348.78697,29.636,-1965.6882577341,-1978.1825894331,-1988.851497451,-1835.9953251231
gdb_55505,CC(=N)OC(=O)C(N)=O,3.53567,0.98716,0.86803,2.2696,64.49,-0.2525,-0.0514,0.2011,1334.0826,0.110035,-491.145114,-491.135424,-491.13448,-491.181816,33.106,-1502.839501861,-1510.089740847,-1518.386664845,-1402.229101364
gdb_17923,OC1C2COC1CO2,3.27433,2.2399,2.13925,2.041,59.13,-0.2428,0.0612,0.3041,731.573,0.132496,-420.862928,-420.856524,-420.85558,-420.893123,25.407,-1526.8216408231,-1537.023054636,-1545.913602148,-1418.500409734
gdb_68528,CC12CC(C=C1)C1CC21,2.52168,1.93505,1.63972,0.1793,85.21,-0.2355,0.0199,0.2554,958.8847,0.185085,-349.942666,-349.935547,-349.934603,-349.973404,31.074,-2082.352220978,-2096.5502396121,-2108.40513964,-1939.2707563431
gdb_125129,CC1=C(OC=N)N=NO1,3.41456,1.14341,0.86852,1.9586,68.78,-0.2522,-0.0493,0.2029,1252.6625,0.09939,-469.978215,-469.96984,-469.968896,-470.012449,28.742,-1386.180558689,-1393.367419266,-1401.071347259,-1290.654863619
gdb_101417,COC(C)C1CNC1=O,2.93762,1.08881,0.84983,3.0005,76.71,-0.2492,0.0346,0.2838,1376.9945,0.169506,-440.300057,-440.290146,-440.289202,-440.335388,35.239,-1884.6624131271,-1896.217991362,-1907.479895385,-1750.3284239521
gdb_54627,NC(=O)C1=CC2CC1C2,3.68591,1.21506,1.0621,3.7048,79.25,-0.2336,-0.0297,0.2039,1160.2454,0.149665,-401.953757,-401.946014,-401.94507,-401.986301,30.462,-1804.374519104,-1815.514058872,-1825.589970885,-1681.91864779
gdb_16806,CC1=CC(O)C2OC12,3.67558,1.88106,1.44518,2.4173,65.48,-0.2438,-0.005,0.2388,883.3257,0.130466,-383.72558,-383.718316,-383.717372,-383.756886,27.77,-1577.310387454,-1586.9727710361,-1595.863318548,-1469.9423425361
gdb_121929,CC(OCCO)C1CO1,2.5562,0.98093,0.77773,1.9242,75.75,-0.2602,0.0709,0.331,1508.8264,0.180065,-461.323272,-461.313004,-461.31206,-461.359798,36.426,-1911.1583531431,-1923.378463409,-1935.233363437,-1770.940839584
gdb_84572,OC1C=CC2C1C1CN21,3.26873,1.52829,1.31239,0.9841,75.46,-0.2299,-0.0049,0.225,999.0709,0.149749,-401.899468,-401.892361,-401.891417,-401.930775,29.028,-1770.3076830031,-1781.8463184951,-1791.922230508,-1647.075583056
gdb_116969,COCC#CCCC#C,8.91375,0.42189,0.41397,1.3334,89.9,-0.247,0.0323,0.2793,2597.3437,0.155422,-385.81398,-385.80301,-385.802066,-385.85269,37.047,-1865.2673649551,-1875.2711134331,-1885.940021451,-1740.303340168
gdb_25595,N=COCC1=COC=N1,6.51377,0.76885,0.69065,1.8061,69.27,-0.2496,-0.0016,0.2479,1526.1934,0.113196,-453.963252,-453.955015,-453.954071,-453.998433,27.955,-1525.3953128661,-1533.5579499381,-1541.854873936,-1424.086494852
gdb_56809,CC(C#C)C1C(C)N1C,2.32696,1.25695,0.94521,1.5099,88.44,-0.2156,0.0502,0.2658,1339.601,0.190997,-367.148302,-367.137543,-367.136599,-367.183905,39.439,-2062.4438704441,-2075.2456815531,-2087.693577586,-1915.4216492891
gdb_18969,OCC1C2C3OC2C13,6.31338,1.34393,1.32595,2.5312,64.07,-0.2312,0.0689,0.3001,939.9659,0.130197,-383.628872,-383.622076,-383.621132,-383.660053,26.061,-1516.6252470821,-1526.581304876,-1535.471852388,-1409.178763539
gdb_130397,C(c1c(c(no1)O)N)N,3.0728,1.21635,0.92833,3.337,68.7,-0.219,-0.0009,0.2181,1229.1423,0.124747,-471.18168,-471.172384,-471.17144,-471.217,32.762,-1513.51405746,-1521.900087736,-1530.790007739,-1405.298875392
gdb_2891,C#CC1OCCO1,4.98972,2.29076,2.09826,1.533,54.26,-0.2621,0.0338,0.2959,659.2034,0.101605,-344.407598,-344.400944,-344.4,-344.439551,23.066,-1281.9644914781,-1289.343369809,-1296.455556815,-1197.50052506
gdb_65407,CC1(CC1CC#N)C#N,3.73416,0.8449,0.77893,3.6689,78.35,-0.2991,0.009,0.3082,1449.0521,0.135194,-380.892165,-380.882876,-380.881932,-380.926868,33.133,-1753.796666195,-1763.0775243051,-1772.560440313,-1639.3289844511
gdb_96201,CC1CCCC=C1C#C,2.58414,1.34938,0.94285,0.9046,94.02,-0.2222,-0.0109,0.2113,1286.8036,0.182844,-349.954378,-349.945354,-349.94441,-349.987788,35.227,-2089.7016063861,-2102.7042203751,-2114.559120403,-1948.2968457991
gdb_108116,CCC12CC3CC1OC23,2.95797,1.47503,1.3319,1.6179,80.96,-0.2365,0.0808,0.3172,1079.9982,0.184206,-387.057015,-387.049369,-387.048425,-387.089065,31.091,-2017.431394856,-2031.2980887381,-2043.152988766,-1874.9171983571
gdb_53579,CC#CCN1CC(C1)O,4.12833,0.69064,0.62954,1.6654,85.08,-0.2226,0.0463,0.2689,1808.5965,0.168965,-403.089513,-403.079335,-403.078391,-403.127175,35.618,-1889.220010994,-1900.6086718351,-1911.870575858,-1756.6047689701
gdb_27706,C#Cc1c(cc([nH]1)O)N,2.9427,1.27691,0.89156,2.0929,81.91,-0.1665,0.0224,0.1889,1223.2614,0.111991,-416.809975,-416.800909,-416.799965,-416.843142,34.111,-1565.888468636,-1573.531528256,-1581.828452254,-1463.571871168
gdb_34916,N#CC1C2CC2C2CC12,2.73637,1.63936,1.29902,4.3177,77.65,-0.264,0.0405,0.3045,1011.3418,0.150266,-364.806509,-364.799296,-364.798352,-364.838155,29.053,-1848.650926635,-1860.1236736821,-1870.199585695,-1725.887575911
gdb_88774,CC1CN1C1CC=CC1,3.53075,1.08105,0.90717,1.1511,87.84,-0.2213,0.0308,0.2521,1353.4859,0.194726,-367.194996,-367.18611,-367.185165,-367.22902,33.983,-2091.74477569,-2105.721911156,-2118.16917968,-1943.731717824
gdb_19579,O=C1C2NC1C1NC21,3.50547,2.53262,2.08653,4.9908,60.36,-0.2412,-0.0046,0.2366,686.7198,0.109433,-378.652996,-378.647338,-378.646394,-378.682493,23.149,-1371.230784273,-1380.123214312,-1387.827769814,-1275.7383471801
gdb_70948,OC12CC3(C=O)C1NC23,3.81321,1.3693,1.15722,1.5086,70.29,-0.2369,-0.0386,0.1983,1032.8064,0.123532,-437.793716,-437.786083,-437.785139,-437.825882,29.292,-1567.6141183861,-1577.0449511471,-1585.93487115,-1458.03598677
gdb_38265,C1C2CC11OCOCC21,3.17037,1.70246,1.40202,1.6932,74.53,-0.2555,0.0888,0.3444,965.1908,0.162717,-422.964226,-422.957706,-422.956762,-422.994773,27.862,-1822.8722294061,-1835.667765425,-1846.3366734431,-1692.52982498
gdb_85074,CC1NC(=O)C(O)C=C1,2.28186,1.56494,1.25317,4.5922,74.57,-0.2376,-0.0115,0.2261,1081.9182,0.147993,-439.120871,-439.111981,-439.111037,-439.154927,32.981,-1772.5642053671,-1782.983364803,-1793.059276816,-1650.801103989
gdb_74808,CC1=CC2CC2(C)OC1,3.42829,1.25921,1.07778,0.9333,85.71,-0.2127,0.0214,0.2341,1218.3334,0.18225,-387.091787,-387.083045,-387.082101,-387.124556,34.447,-2039.2511378041,-2052.4300818221,-2064.28498185,-1897.1881202761
gdb_5184,c1c(nc[nH]1)NC=N,5.86768,1.4763,1.17953,0.8967,67.07,-0.1912,0.0266,0.2178,951.3085,0.110724,-374.944808,-374.937976,-374.937032,-374.975964,25.593,-1393.470330742,-1401.625437706,-1409.329993208,-1298.658740914
gdb_36308,N#CCC1C2CCCN12,3.13918,1.18377,1.10617,4.6013,78.32,-0.2377,0.0328,0.2705,1172.2894,0.16159,-382.066218,-382.058062,-382.057117,-382.099809,30.625,-1862.673870258,-1874.4428015531,-1885.111082062,-1734.137436734
gdb_46115,O=C1CCC(CC#N)C1,3.51375,0.92378,0.76252,4.5568,76.17,-0.2491,-0.0258,0.2233,1432.3827,0.147942,-402.004319,-401.995766,-401.994822,-402.038368,31.453,-1836.1026291621,-1846.73388664,-1856.809798653,-1714.5911588931
gdb_79145,CC1OC2C3C2N(C)C13,2.48174,1.95589,1.49708,0.8123,77.71,-0.1902,0.0803,0.2705,973.6939,0.171872,-403.094034,-403.086359,-403.085415,-403.125622,31.176,-1892.0569791831,-1905.016295051,-1916.278199074,-1755.6302474931
gdb_5452,Cc1c([nH]cn1)C#C,3.52699,1.93919,1.261,2.7202,74.5,-0.212,-0.0067,0.2053,912.4693,0.107583,-341.60405,-341.596514,-341.59557,-341.635904,27.639,-1477.192581522,-1484.9071771681,-1492.61173267,-1383.435206814
gdb_7359,CC(=O)C(O)CCO,3.7345,1.06449,0.88471,2.1585,65.18,-0.2659,-0.0268,0.239,1287.7035,0.150592,-422.091726,-422.081981,-422.081037,-422.126905,33.767,-1670.0518250911,-1679.933836823,-1690.010376345,-1551.487137086
gdb_65816,C1CC(C1)(CCC#N)O,3.42637,0.83966,0.77898,5.4443,79.56,-0.2726,0.0417,0.3142,1510.4679,0.170237,-403.159606,-403.150205,-403.149261,-403.194258,35.002,-1933.203999331,-1945.080234665,-1956.342138688,-1798.6999552171
gdb_125677,Cc1c(c[nH]n1)NC=O,3.10538,1.26948,0.90621,1.7745,74.28,-0.2144,0.0073,0.2217,1220.9469,0.125857,-434.119352,-434.110942,-434.109998,-434.152844,30.465,-1611.078529271,-1620.0211600301,-1628.911080033,-1501.972284423
gdb_126780,CCn1c(nc(n1)O)C,2.51536,1.36935,0.94772,3.4408,74.66,-0.2226,0.0167,0.2392,1252.3031,0.148227,-435.313098,-435.303956,-435.303012,-435.347747,32.79,-1732.313268071,-1742.57366773,-1752.649579743,-1610.562089364
gdb_38559,C1C2CC3C4C=CC13N24,3.55948,2.06208,1.73148,1.4893,78.57,-0.2193,0.0043,0.2236,834.6376,0.151201,-364.731772,-364.726052,-364.725108,-364.761277,25.975,-1801.752786502,-1814.1624044861,-1824.238316499,-1677.6459390091
gdb_101301,CCC(C)C1CN1C=O,2.73473,0.96079,0.89457,3.8254,84.03,-0.2465,0.009,0.2556,1449.1092,0.192638,-404.348158,-404.337904,-404.336959,-404.38382,36.984,-2051.1794563851,-2064.2975320301,-2076.744800554,-1903.9382345891
gdb_70656,OC12CC1COC2C#C,2.4777,1.61316,1.20306,1.2934,73.75,-0.2558,0.0284,0.2842,1056.2428,0.134869,-421.771966,-421.763752,-421.762808,-421.804469,32.0,-1702.5699689801,-1712.5253992651,-1722.008315273,-1586.82593393
gdb_74280,CC1=CC(COC1)(C)C,2.42221,1.33244,1.07845,1.2304,89.02,-0.2349,0.0265,0.2614,1274.8553,0.20502,-388.312393,-388.302751,-388.301807,-388.346039,37.386,-2177.3407683441,-2191.7320597501,-2204.772951788,-2022.4571144371
gdb_62741,CC1(C)N2CC(=O)C12C,2.44255,1.54081,1.24558,2.387,80.55,-0.2355,-0.0203,0.2152,1111.3114,0.168415,-403.13601,-403.126508,-403.125564,-403.169812,35.733,-1918.397296967,-1930.2101538921,-1941.472057915,-1783.359870203
gdb_48623,O=CC12CC(CC=C1)O2,3.44594,1.46091,1.22005,3.0327,73.08,-0.2446,-0.0411,0.2035,1027.281,0.136292,-421.818523,-421.811208,-421.810264,-421.850235,28.791,-1731.7849054931,-1742.3044663691,-1751.787382377,-1615.5445108241
gdb_105029,CCC1(CC1)C(O)C=O,2.09707,1.31347,1.08641,2.248,78.86,-0.2637,-0.038,0.2257,1248.7091,0.18013,-424.224876,-424.214947,-424.214003,-424.260036,36.725,-1986.0898303421,-1998.5232936681,-2010.378193696,-1845.2711631611
gdb_90734,CC1CC2C1CNC2=O,3.09415,1.3433,1.06139,3.7887,78.86,-0.2344,0.0342,0.2686,1176.5544,0.173211,-403.193171,-403.184989,-403.184045,-403.226073,31.633,-1954.2663389161,-1966.907507721,-1978.169411744,-1818.6641540521
gdb_55424,NC(=O)C1CCOC1=N,2.66414,1.48148,1.00035,2.3085,69.81,-0.247,0.0104,0.2574,1143.0354,0.138141,-455.208369,-455.200261,-455.199316,-455.241712,30.452,-1678.8658165051,-1688.886507726,-1698.368796225,-1563.032675177
gdb_122167,CCOCC1(C)CC1C,3.02394,0.79118,0.71408,0.9143,91.24,-0.2478,0.0851,0.3329,1762.6765,0.226313,-389.481994,-389.47073,-389.469786,-389.518801,40.806,-2283.424302339,-2298.574879635,-2312.801763683,-2117.153242609
gdb_89175,CC1(C)C2C(O)CC12O,2.30078,1.54035,1.16409,1.3927,78.95,-0.2383,0.0693,0.3076,1149.15,0.180102,-424.194001,-424.184201,-424.183257,-424.227601,37.771,-1966.7154899671,-1979.229901954,-1991.0848019821,-1824.9179087461
gdb_17637,CC(C1CN1)C(C)=O,2.96907,1.51055,1.1975,3.0895,71.91,-0.2374,-0.0158,0.2216,1073.3497,0.163698,-365.05757,-365.048353,-365.047409,-365.092177,32.704,-1773.023541955,-1784.1260586921,-1794.795594219,-1647.618378341
gdb_27101,Cc1c([nH]cn1)OC=O,3.25172,1.1789,0.90545,2.6105,69.35,-0.2303,-0.0142,0.2161,1220.9142,0.112463,-454.00214,-453.993707,-453.992763,-454.036104,29.564,-1549.797882858,-1557.837528166,-1566.1344521641,-1447.725386391
gdb_84191,NC1C=C(NC1=O)C#N,3.6092,1.12217,0.8878,1.3995,71.7,-0.2509,-0.0678,0.1831,1217.2516,0.102204,-432.912125,-432.904009,-432.903065,-432.945036,29.665,-1481.384341642,-1488.734354559,-1496.4382825521,-1385.284475837
gdb_133845,OC12C3C1C1=CC3OC21,2.8624,2.2762,1.80209,1.4521,68.92,-0.1965,-0.0576,0.1389,786.5024,0.112894,-420.480733,-420.474503,-420.473559,-420.510813,26.254,-1520.1612602971,-1529.5845629501,-1537.881486948,-1416.2677327121
gdb_63691,CC1(O)CC1COC=O,3.65347,0.84752,0.80662,2.6234,73.56,-0.2573,0.0039,0.2612,1458.4154,0.156353,-460.166668,-460.156799,-460.155855,-460.202443,35.394,-1813.2305536211,-1823.92393449,-1834.592842508,-1685.9127425751
gdb_29712,Cn1c(cc(c1O)N)O,2.48467,1.55021,0.96469,0.5961,72.71,-0.1557,0.061,0.2167,1173.589,0.135037,-455.1587,-455.148806,-455.147861,-455.193365,35.54,-1647.6980719841,-1656.598032131,-1666.08032063,-1532.694497554
gdb_14973,CCC1CCC=CC1,4.02631,1.33948,1.07613,0.2492,83.43,-0.2344,0.0336,0.2679,1173.0969,0.202108,-313.098611,-313.090329,-313.089385,-313.131151,32.069,-2083.714543017,-2098.0706939191,-2110.519217461,-1937.520006233
gdb_76224,CC1C(C)=CC2CC12O,2.53429,1.49591,1.15453,1.3819,84.31,-0.2174,0.0252,0.2426,1158.0008,0.181533,-387.094811,-387.085683,-387.084738,-387.127862,35.824,-2041.1487250201,-2054.0854505641,-2065.939723083,-1899.2626650301
gdb_117823,COCC(C)(CO)C=O,2.80244,0.96112,0.87057,3.5824,75.94,-0.2505,-0.0326,0.2179,1439.8858,0.178966,-461.358225,-461.347334,-461.34639,-461.394414,38.25,-1933.0916752201,-1944.920847379,-1956.775747407,-1792.6626911281
gdb_113547,CCC1NC11CCC1O,2.93322,1.00995,0.90981,1.3887,83.2,-0.2378,0.0706,0.3084,1419.1354,0.193763,-404.317222,-404.307619,-404.306675,-404.35183,36.287,-2031.7668379611,-2045.2934219651,-2057.741317998,-1883.864221679
gdb_6393,CCC(C)CC(N)=O,4.44271,0.95026,0.91198,3.3467,75.39,-0.2434,0.0348,0.2782,1370.9314,0.186768,-366.313687,-366.303301,-366.302357,-366.349869,36.548,-1933.3966445941,-1945.5427087981,-1957.398236335,-1795.6088458831
gdb_26464,CC1(Cc2n1ccn2)C,3.35174,1.37227,1.24413,4.1727,81.4,-0.2116,0.047,0.2586,1091.3912,0.160244,-382.088122,-382.079896,-382.078952,-382.121029,31.676,-1876.418827394,-1888.1438330591,-1898.812741077,-1747.4531777141
gdb_70246,CC12CC1CC(C)(C)C2,2.7442,1.25589,1.15288,0.1621,91.98,-0.2528,0.0821,0.3349,1266.0598,0.229132,-352.372266,-352.362774,-352.36183,-352.40551,38.392,-2351.2448475501,-2367.5079983031,-2381.734882351,-2182.993996925
gdb_78860,CC1C2C3C(N13)C21CN1,2.81096,1.79666,1.37918,2.602,78.53,-0.2313,0.0741,0.3054,987.1219,0.160556,-381.971678,-381.964308,-381.963364,-382.003048,30.109,-1803.349169398,-1815.6113227671,-1826.280230785,-1673.419038385
gdb_95152,OC1CCC2OC1C=C2,2.67914,1.74952,1.45915,2.048,74.16,-0.2365,0.011,0.2475,967.2959,0.161966,-423.033351,-423.02608,-423.025136,-423.064598,29.961,-1866.248789031,-1878.573065791,-1889.241973809,-1736.345640905
gdb_128924,c1nnn(n1)CCC#N,7.16722,0.77117,0.73038,2.0566,68.09,-0.3052,-0.0437,0.2615,1443.5095,0.102935,-429.045362,-429.037598,-429.036654,-429.079331,26.438,-1404.116648436,-1411.686917012,-1419.390845005,-1308.320496987
gdb_73001,OC12CCC1C2(O)C=O,2.75278,1.44827,1.16491,1.9537,71.03,-0.2387,-0.0315,0.2071,1076.2165,0.134123,-458.93779,-458.929316,-458.928372,-458.970498,32.511,-1669.9501686331,-1679.741819069,-1689.2247350771,-1554.0787492561
gdb_78073,CC1C2C(C=O)C2C1C,2.20438,1.24336,1.2114,3.5708,84.21,-0.2374,-0.0181,0.2193,1214.3629,0.181417,-387.070249,-387.0609,-387.059956,-387.104389,34.916,-2025.735848962,-2038.5338950171,-2050.388795045,-1884.5331462731
gdb_99097,CC1(CC1)CC(=O)CO,3.75794,0.82128,0.80126,2.7952,79.16,-0.2591,-0.0247,0.2343,1536.1021,0.179786,-424.233769,-424.223681,-424.222737,-424.26966,36.954,-1991.6702678791,-2004.003957274,-2015.8588573021,-1851.310309777
gdb_39031,C1CC23NC2CN=C3O1,3.17363,1.80947,1.31808,2.6177,72.55,-0.2402,0.0144,0.2547,956.4945,0.139983,-417.998423,-417.991779,-417.990835,-418.029309,26.712,-1683.798664754,-1694.7386566601,-1704.221572668,-1566.6797574851
gdb_22614,CC1C2NC2(C)C1=NO,2.25959,1.569,1.03063,2.0497,80.27,-0.2265,0.0119,0.2384,1191.5308,0.157638,-419.125861,-419.116577,-419.115633,-419.159487,34.929,-1763.424536782,-1774.4850104161,-1785.153918434,-1634.6540424011
gdb_116165,CCC1OCCC(C)O1,3.02331,1.0988,0.8556,1.5573,82.94,-0.2551,0.0941,0.3492,1440.9834,0.205726,-425.451516,-425.442005,-425.441061,-425.485683,36.145,-2127.9658501881,-2142.438717764,-2155.479609802,-1973.153104798
gdb_106875,CCC12CC1(OC2)C=O,2.29764,1.4172,1.04614,2.7934,77.81,-0.2436,-0.0344,0.2092,1206.4379,0.157249,-423.000242,-422.991191,-422.990247,-423.034381,33.189,-1845.4725935501,-1856.6799042901,-1867.3488123081,-1717.3842014521
gdb_20887,CCCn1nccn1,6.5716,1.1299,1.04821,0.7555,70.7,-0.2554,0.0013,0.2567,1155.6019,0.144267,-360.057558,-360.049812,-360.048868,-360.090968,27.229,-1612.483521922,-1622.731371401,-1632.214914918,-1499.338001641
gdb_39712,C1CC11C2C3C=CC1N23,3.44309,1.68425,1.48463,1.7261,79.4,-0.2104,0.0021,0.2125,939.0242,0.149716,-364.749649,-364.743027,-364.742083,-364.780303,27.909,-1812.970764895,-1824.8143697611,-1834.890281774,-1689.5849252431
gdb_50012,N=C1NCC11OC1C=O,2.9266,1.24495,1.0315,4.9051,69.41,-0.2516,-0.0413,0.2103,1148.1199,0.111172,-453.911935,-453.903687,-453.902743,-453.945179,29.921,-1493.193433513,-1501.349167986,-1509.646091984,-1390.669130566
gdb_43219,O=C1C2CNC3CN2C13,2.90175,1.86568,1.65248,3.9439,71.05,-0.2301,-0.0216,0.2084,876.7457,0.139372,-417.959286,-417.952926,-417.951982,-417.989755,26.578,-1659.2398450211,-1670.3580494831,-1679.840965491,-1541.859266499
gdb_120815,CCCC1CC1CC=O,4.07221,0.59185,0.55033,3.0155,88.3,-0.2434,-0.0179,0.2256,2061.6004,0.203669,-388.294675,-388.284054,-388.28311,-388.331869,37.652,-2166.222563882,-2179.9995239771,-2193.040416015,-2013.5653119071
gdb_56474,NC(C#N)C(=N)NC=O,2.84643,1.1123,0.82579,1.561,68.12,-0.2717,-0.0442,0.2275,1304.5448,0.112943,-450.156041,-450.146793,-450.145849,-450.190909,32.053,-1485.497035628,-1493.024633592,-1501.32155759,-1383.631617131
gdb_59561,CC(O)C1CC2CC1O2,3.27884,1.21847,1.06047,1.5322,77.8,-0.2418,0.0759,0.3177,1213.0784,0.183216,-424.206284,-424.197819,-424.196875,-424.239253,33.314,-1974.4231830141,-1987.775319516,-1999.630219544,-1832.229643614
gdb_3239,C1CC1CC2CC2,7.76369,1.2696,1.25107,0.0735,71.66,-0.266,0.0981,0.3641,1028.8269,0.172256,-273.758273,-273.750869,-273.749925,-273.790113,27.864,-1774.340055837,-1786.5808739001,-1797.251036936,-1650.2043429301
gdb_30835,CCc1c(nc(o1)O)O,2.37034,1.37878,0.91916,1.1206,68.39,-0.1978,0.0313,0.229,1243.3292,0.123998,-475.068854,-475.060132,-475.059188,-475.102594,31.845,-1603.5898368651,-1612.336684816,-1621.2266048191,-1494.7433807431
gdb_50191,N=C1OC2C(CC12)C=O,5.09791,1.03593,0.94114,1.8015,71.22,-0.2627,-0.0398,0.2229,1204.0721,0.124192,-437.87386,-437.866183,-437.865239,-437.906756,28.356,-1617.905199682,-1627.308422047,-1636.19834205,-1508.785149636
gdb_82673,CC1C2CC3N2C13C#N,2.7559,1.61014,1.22413,4.9165,76.99,-0.268,0.001,0.269,1036.9304,0.137243,-380.830599,-380.82303,-380.822086,-380.862547,29.22,-1715.163447101,-1725.5236206911,-1735.006536699,-1598.9669780621
gdb_2640,C(C=O)NCC=O,17.58451,0.84011,0.82049,0.5827,56.04,-0.2571,-0.0428,0.2142,1274.9805,0.110458,-361.708121,-361.69995,-361.699006,-361.741978,26.217,-1321.598587427,-1328.91345984,-1336.618642851,-1231.3358103401
gdb_105318,CNC1(CC2CC12)C#N,2.38666,1.51837,1.15988,4.4825,79.42,-0.2355,0.0306,0.2661,1130.0856,0.159679,-382.03965,-382.03097,-382.030026,-382.072777,33.066,-1846.002211146,-1857.4423277251,-1868.111235743,-1717.174613446
gdb_103538,CC1CC=CC1(C)CO,2.2726,1.36884,1.08747,1.4943,86.24,-0.2386,0.0204,0.2591,1246.2612,0.205189,-388.303832,-388.29401,-388.293066,-388.33797,37.888,-2171.9686637951,-2186.2470035811,-2199.287895619,-2017.3937443161
gdb_40812,C1CN1C1COCC=C1,3.98675,1.09346,0.9059,1.0882,82.05,-0.2348,0.019,0.2537,1303.7681,0.172235,-403.112935,-403.10484,-403.103896,-403.145856,31.261,-1903.917526792,-1916.6132888801,-1927.875192903,-1768.327264599
gdb_2102,CC1CCCCC1,4.18988,2.17139,1.5773,0.083,74.12,-0.2876,0.0864,0.374,861.7683,0.197495,-275.020322,-275.013135,-275.012191,-275.050946,28.642,-1938.435541864,-1952.589634868,-1964.445789914,-1800.165816241
gdb_124777,CC(O)C1=CON=C1N,2.58743,1.39173,0.96719,2.6952,70.06,-0.2364,0.0036,0.24,1190.441,0.135986,-455.136163,-455.127359,-455.126415,-455.169705,32.892,-1633.5559016511,-1643.1398466081,-1652.6227626161,-1517.8476346141
gdb_41841,C1OC2CC3CC1C2C3,2.77338,1.94257,1.69241,1.6554,79.61,-0.2353,0.079,0.3143,918.0218,0.188254,-387.125041,-387.11864,-387.117696,-387.155584,27.745,-2060.1183220901,-2074.7662646771,-2086.621164705,-1916.658469528
gdb_109897,COC1C(C)C2OCC12,2.59826,1.44397,1.17776,2.3127,78.18,-0.2362,0.0644,0.3007,1150.4566,0.181972,-424.179544,-424.170434,-424.169489,-424.213738,33.562,-1957.6435923541,-1970.5909855511,-1982.44525807,-1816.218751479
gdb_12783,CCC1OC2CC12O,3.72685,1.5119,1.30169,2.1697,67.8,-0.2288,0.0722,0.301,1006.5865,0.152267,-384.894129,-384.885956,-384.885011,-384.926518,30.841,-1682.7337819811,-1693.60286537,-1703.678777383,-1562.674367538
gdb_51158,O=COC12CC1NC2=O,3.16465,1.24088,0.98871,5.2646,63.99,-0.2632,-0.0169,0.2463,1139.9574,0.099739,-473.821402,-473.813489,-473.812545,-473.85504,28.253,-1448.6540997111,-1456.131496955,-1463.835424948,-1353.114599443
gdb_127132,CN(C)c1c(n[nH]n1)N,2.63993,1.50741,1.02847,1.1278,75.66,-0.1912,0.0161,0.2073,1162.115,0.149355,-431.437739,-431.428589,-431.427645,-431.471425,33.482,-1649.651507501,-1659.906259579,-1669.982171592,-1526.935847461
gdb_50342,O=CC1CC2CCC1O2,2.94435,1.47959,1.31805,2.0404,73.45,-0.2498,-0.026,0.2238,1030.7057,0.161654,-423.050312,-423.042856,-423.041912,-423.08268,29.001,-1876.8919691801,-1889.1001567751,-1899.769064793,-1747.6922586431
gdb_127700,Cn1nc(nn1)C2CC2,5.69854,0.98556,0.90489,2.1882,76.76,-0.2543,-0.0163,0.238,1309.46,0.137594,-414.171089,-414.162981,-414.162037,-414.204636,29.094,-1631.273023909,-1641.29371513,-1650.776631138,-1515.463727923
gdb_58575,CC(C)C1(O)CCC=C1,2.79216,1.23707,1.08933,1.5861,86.91,-0.2474,0.0148,0.2622,1260.4672,0.205017,-388.311085,-388.301262,-388.300317,-388.345252,37.979,-2176.519986572,-2190.7976988491,-2203.837963378,-2021.9632648541
gdb_24189,C1C2C=CC3=NC=C1N23,2.98556,2.52275,1.54454,3.5694,77.05,-0.1965,-0.045,0.1515,817.1364,0.116471,-379.617683,-379.611931,-379.610987,-379.647492,23.919,-1581.899360771,-1591.6226127261,-1599.919536724,-1477.7316117531
gdb_853,c1c(c[nH]c1O)N,7.17716,2.00712,1.57227,1.1622,55.95,-0.1633,0.0709,0.2342,733.6699,0.102791,-340.657508,-340.65047,-340.649526,-340.687921,26.127,-1277.910155829,-1285.047443195,-1292.159630201,-1192.119635385
gdb_79709,CN1C2C3CC3C1C2O,2.6887,1.72379,1.33885,1.9682,78.31,-0.2165,0.0874,0.3039,1019.9832,0.172764,-403.07798,-403.070436,-403.069492,-403.109469,31.349,-1881.9829496971,-1895.024469244,-1906.286373267,-1745.494094616
gdb_75968,CN1C(=N)OCOC1=N,2.37421,1.96565,1.12787,2.8195,69.21,-0.2422,0.0119,0.2541,1032.8861,0.1263,-471.234848,-471.226813,-471.225869,-471.267873,29.438,-1546.877455972,-1556.054775097,-1564.9446951,-1437.222140749
gdb_116273,CCC1CCCC1C=O,1.7541,1.47896,0.87159,2.8526,85.97,-0.243,-0.0172,0.2258,1398.714,0.20598,-388.322931,-388.31324,-388.312296,-388.358428,35.757,-2183.953458186,-2198.3140016511,-2211.354893689,-2030.2313234381
gdb_96584,CC1CCCCOCO1,2.30895,1.44794,1.02817,1.8357,82.0,-0.2563,0.078,0.3343,1256.8521,0.207623,-425.431584,-425.422687,-425.421743,-425.464895,34.83,-2115.4583408001,-2130.3164989021,-2143.35739094,-1960.1084477061
gdb_18614,OC1C2C=CC(O)C12,2.87564,2.44456,1.9119,2.502,63.87,-0.2388,-0.0052,0.2336,761.3436,0.131686,-383.722246,-383.715409,-383.714465,-383.752829,27.334,-1575.218272448,-1585.148602373,-1594.039149885,-1467.3965385231
gdb_39475,C1COC2OC(C1)C=C2,2.3525,2.13197,1.5325,1.9803,74.51,-0.241,0.0061,0.247,934.2491,0.162448,-423.037347,-423.030409,-423.029465,-423.068309,28.713,-1868.7563149951,-1881.2895522521,-1891.95846027,-1738.6743268041
gdb_45676,C1C2=NCC(=O)N2C=N1,3.2943,1.71653,1.14447,0.967,69.09,-0.2532,-0.0392,0.2141,980.2908,0.10371,-432.922054,-432.91543,-432.914486,-432.953286,25.023,-1487.614878503,-1495.901134848,-1503.605062841,-1390.461425087
gdb_113795,CCN1CC1C1(C)CO1,2.98124,1.00112,0.9577,2.0322,82.76,-0.2275,0.0799,0.3074,1386.6026,0.192002,-404.29636,-404.286486,-404.285541,-404.331538,36.714,-2018.675745203,-2032.0322742681,-2044.479542792,-1871.1308090511
gdb_71129,CC12CNC3C(O1)C3O2,2.90351,1.94535,1.64154,1.088,69.22,-0.2,0.0733,0.2733,891.5038,0.149678,-439.064314,-439.057217,-439.056273,-439.095474,28.952,-1737.0741788541,-1748.618461927,-1758.69437394,-1613.4938114121
gdb_35124,C#CC1CC(C1)C1CC1,6.03895,0.75357,0.71393,0.8569,90.47,-0.2527,0.0516,0.3043,1615.7543,0.181939,-349.89775,-349.888639,-349.887695,-349.932113,34.823,-2054.167026734,-2067.1150474401,-2078.969947468,-1913.3602822241
gdb_104739,COC1(CO)CC1(C)O,2.24856,1.37603,1.01137,2.7759,75.63,-0.2369,0.0691,0.306,1253.9851,0.178496,-461.328414,-461.317627,-461.316683,-461.363632,39.627,-1914.3850044211,-1926.2794375161,-1938.1343375441,-1773.34670909
gdb_64882,CC1(CC(O1)C=O)C=O,2.82853,1.13413,0.94875,3.2563,69.66,-0.2534,-0.0435,0.2099,1251.9087,0.131841,-458.961479,-458.952083,-458.951139,-458.996903,32.726,-1684.8152293341,-1694.028316472,-1703.5112324801,-1570.648124401
gdb_109079,OCC1=CC2COC1O2,3.60872,1.23103,1.17165,1.7217,68.68,-0.2368,0.0094,0.2462,1096.8341,0.136911,-458.940563,-458.932979,-458.932035,-458.972946,28.932,-1671.6902510901,-1682.0403845361,-1691.523300544,-1555.6148912881
gdb_123923,C1CNc2c(non2)N1,3.58942,1.62466,1.15305,5.9811,67.76,-0.2168,-0.012,0.2047,990.5813,0.116604,-450.087223,-450.080551,-450.079607,-450.11816,26.488,-1442.313121266,-1451.457182414,-1459.754106412,-1337.98096489
gdb_57480,CC(C)(O)C1CCC=C1,2.89932,1.2041,1.04999,1.4502,87.22,-0.2417,0.0162,0.258,1276.182,0.205066,-388.312509,-388.302835,-388.30189,-388.346545,37.716,-2177.413559388,-2191.784770506,-2204.825035035,-2022.774633991
gdb_105818,COC12C(C)C1N1CC21,2.39381,1.53644,1.22391,2.5295,78.93,-0.2182,0.0656,0.2838,1124.8437,0.169545,-403.035007,-403.026128,-403.025184,-403.068494,33.666,-1855.0170054401,-1867.2208004721,-1878.482704495,-1719.7819133411
gdb_4127,CC(=NO)C1CCC1,4.19289,1.25452,1.05737,0.5905,75.11,-0.2365,0.0181,0.2545,1152.3635,0.164388,-365.018512,-365.009691,-365.008746,-365.05249,31.999,-1748.514295433,-1759.865305734,-1770.534213752,-1622.714428658
gdb_119626,OCCC12CC1CCO2,3.91016,0.93003,0.85156,1.3405,78.37,-0.2269,0.0821,0.309,1422.4967,0.182868,-424.212405,-424.203393,-424.202449,-424.246483,33.985,-1978.2641656031,-1991.273054682,-2003.12795471,-1836.7665336841
gdb_124403,CC(C#C)C1=NON=C1,3.30075,1.1506,0.981,3.4809,71.7,-0.2823,-0.0474,0.2349,1193.9888,0.111204,-416.735165,-416.726839,-416.725894,-416.769121,29.996,-1518.944520346,-1527.051936626,-1535.348233115,-1417.123027479
gdb_64841,CC1(OC(=N)C=C1)C=O,3.40559,1.16302,1.15261,3.4148,74.83,-0.2493,-0.0607,0.1887,1124.222,0.122822,-437.917157,-437.908768,-437.907823,-437.950453,30.853,-1645.074456855,-1654.030892812,-1662.920185306,-1536.205410409
gdb_118046,COCC(O)C(O)C=O,3.96421,0.77031,0.67576,2.7794,69.9,-0.2678,-0.0354,0.2324,1639.8688,0.155816,-497.289494,-497.279116,-497.278171,-497.325604,36.275,-1753.6291212921,-1764.002472571,-1774.67075308,-1626.265502089
gdb_20865,CCCc1ccno1,6.63293,1.06799,0.97978,3.0679,71.05,-0.2506,-0.0062,0.2444,1209.6609,0.142761,-363.870733,-363.862941,-363.861997,-363.903779,27.922,-1656.124262836,-1666.34387441,-1675.827417927,-1543.1105194451
gdb_101845,COC(C)CCC1CC1,3.25399,0.68692,0.61979,1.1288,90.43,-0.2477,0.086,0.3337,1937.9291,0.226986,-389.476108,-389.465054,-389.46411,-389.51341,39.869,-2279.7307843651,-2295.0131385511,-2309.240022599,-2113.7703415901
gdb_54099,CC1(C2CC1[NH2+]2)C([O-])=O,2.85114,1.63301,1.18281,6.0361,72.12,-0.2487,0.0173,0.266,1043.2351,0.148501,-439.052058,-439.044311,-439.043367,-439.084479,30.166,-1729.3834285501,-1740.5198307731,-1750.595742786,-1606.594349957
gdb_121960,CCCCC(O)CC#C,5.91773,0.53013,0.50774,1.725,89.34,-0.2542,0.0493,0.3036,2219.4789,0.20223,-388.265107,-388.253651,-388.252707,-388.302558,40.959,-2147.6683777701,-2160.9213678501,-2173.962259888,-1995.172395608
gdb_43372,O=C1C=CCC1C1CO1,3.03665,1.32388,0.96939,2.6771,74.45,-0.2427,-0.0512,0.1916,1177.935,0.136196,-421.836223,-421.828288,-421.827344,-421.86983,29.202,-1742.8918147931,-1753.0223200891,-1762.505236097,-1627.8405496791
gdb_50118,O=CC1CC2(CN12)C#C,5.07121,1.00705,0.95856,1.1562,77.49,-0.2465,-0.0403,0.2062,1216.0201,0.122203,-400.671184,-400.662798,-400.661854,-400.704644,31.018,-1627.400038361,-1636.3589843541,-1645.248904357,-1518.889927063
gdb_129054,N=C1C=NC(=O)NN=N1,3.13901,1.55765,1.16325,1.688,67.57,-0.272,-0.1013,0.1707,977.972,0.078226,-464.947554,-464.940391,-464.939447,-464.979984,25.861,-1206.408015315,-1212.577683803,-1219.095619786,-1122.761065615
gdb_55438,[O-]C(=O)C1CCNC1=[NH2+],3.11103,0.81558,0.72658,0.8155,70.62,-0.1766,0.0447,0.2214,1550.8523,0.135534,-455.209924,-455.199926,-455.198982,-455.248215,33.299,-1679.8415930001,-1688.676292211,-1698.159208219,-1567.1133662041
gdb_95558,CC1CC=CC=CCO1,2.4184,1.50591,1.09284,1.1665,87.15,-0.2255,-0.0227,0.2028,1186.3492,0.183799,-387.090958,-387.082453,-387.081509,-387.123601,33.543,-2038.7309328431,-2052.0585964941,-2063.913496522,-1896.5888491811
gdb_30700,OCC(O)C1=COC=C1,4.16043,0.95869,0.80373,1.8252,69.81,-0.2324,0.0086,0.2411,1359.0515,0.136406,-458.976906,-458.968522,-458.967578,-459.010595,31.294,-1694.4958106771,-1704.343936923,-1713.826852931,-1579.239977629
gdb_32388,COc1cc([nH]c1)C#C,6.61985,0.8641,0.76806,2.5618,85.81,-0.1926,0.0001,0.1927,1430.6339,0.123676,-400.742162,-400.733471,-400.732527,-400.77542,32.398,-1671.939372163,-1680.7069279111,-1689.596847914,-1563.302504047
gdb_62796,CC1(C)N2CC(C2)C1=O,2.23666,1.83746,1.55829,1.7633,78.11,-0.2154,-0.0106,0.2047,993.4329,0.171499,-403.132846,-403.124486,-403.123542,-403.165472,32.676,-1916.411858491,-1928.9413306941,-1940.203234717,-1780.6364811431
gdb_3885,NC1=NOC(=N)N1,7.52742,2.23694,1.73044,4.3517,50.01,-0.2179,0.027,0.2449,661.9396,0.080183,-372.747155,-372.741143,-372.740199,-372.776711,22.46,-1036.956112464,-1042.958863558,-1048.885058554,-963.382564741
gdb_86257,CN1CC(O)C(C=O)=C1,3.30065,1.16348,0.90353,5.7241,83.4,-0.2065,-0.0338,0.1727,1276.8956,0.147626,-439.108378,-439.099352,-439.098408,-439.142678,32.299,-1764.7247354301,-1775.058553642,-1785.134465655,-1643.114746248
gdb_48811,O=CC12OC1CC2C#N,2.24911,1.56361,1.14543,5.3425,67.91,-0.2805,-0.0612,0.2193,1060.4247,0.09959,-436.664073,-436.656223,-436.655279,-436.696981,28.213,-1486.604589013,-1494.1221468331,-1501.826074826,-1390.863030847
gdb_26250,CN(C)c1cnc(o1)N,3.59236,1.0642,0.9854,2.4173,76.51,-0.2011,0.0308,0.2319,1277.8166,0.147915,-435.288336,-435.279193,-435.278249,-435.322523,33.36,-1716.774890213,-1727.0346623631,-1737.110574376,-1594.733802348
gdb_59523,CC(O)C1CC2(C)OC12,3.7505,1.00887,0.88799,3.0702,79.07,-0.2438,0.0698,0.3136,1384.4861,0.180124,-424.19645,-424.186805,-424.185861,-424.230692,36.387,-1968.2522595081,-1980.8639353901,-1992.718835418,-1826.8575390651
gdb_67515,OC12C3OC3C1C2C=O,2.40681,1.75084,1.32725,3.0209,65.21,-0.2331,-0.0081,0.225,966.7524,0.11007,-457.673573,-457.665922,-457.664977,-457.705803,29.317,-1504.4942430941,-1513.025227949,-1521.321524438,-1401.693836187
gdb_88988,CN1CC1CC1CN1C,3.59881,0.79482,0.77654,1.5755,87.64,-0.2212,0.0831,0.3043,1618.0752,0.204787,-384.399854,-384.389879,-384.388934,-384.435381,36.865,-2071.348223154,-2085.5299265541,-2098.570191083,-1917.28472351
gdb_16668,CC1CN2CC2C1O,3.3118,2.02875,1.53498,2.21,70.21,-0.2249,0.0599,0.2848,886.6369,0.166852,-365.039245,-365.031684,-365.03074,-365.070719,29.732,-1761.52443953,-1773.666111171,-1784.335646698,-1634.153290219
gdb_48870,O=CC12NC3C(C13)C2=O,2.60161,1.76718,1.34598,4.2768,66.78,-0.2401,-0.0494,0.1907,938.8613,0.100213,-436.626402,-436.619209,-436.618265,-436.658467,26.91,-1462.965697474,-1470.8955287071,-1478.5994567,-1366.695149221
gdb_12864,OC12COC1COC2,2.95545,2.39665,1.73676,1.0093,59.45,-0.2527,0.0587,0.3114,785.0191,0.131343,-420.848851,-420.841982,-420.841038,-420.879828,26.324,-1517.9881966301,-1527.897818758,-1536.78836627,-1410.157677579
gdb_71786,CC12OC3C4CC1C4C23,3.03333,1.92612,1.78187,1.4905,77.24,-0.2347,0.0663,0.301,881.5925,0.160844,-385.824986,-385.818428,-385.817484,-385.855384,28.224,-1872.1737290091,-1884.946047195,-1895.614955213,-1741.993849414
gdb_103190,CC1(CO)C2C3CN1C23,3.10082,1.45671,1.37082,2.9026,77.65,-0.2365,0.0799,0.3164,1036.238,0.171624,-403.067825,-403.059868,-403.058924,-403.099898,32.127,-1875.6105958021,-1888.392954132,-1899.654858155,-1739.488205977
gdb_120102,OCCC1C2C3CC3C12,3.88206,0.88035,0.8075,1.4764,82.21,-0.2048,0.0792,0.284,1477.572,0.182503,-386.997626,-386.988884,-386.98794,-387.031693,33.714,-1980.1642628551,-1993.343206873,-2005.198106901,-1838.9157520091
gdb_80566,CC1C2OC(C)CC12C,2.32456,1.44309,1.17331,1.3588,85.75,-0.2306,0.0855,0.3161,1215.6652,0.205226,-388.295354,-388.285901,-388.284957,-388.328956,36.638,-2166.648642493,-2181.1585331001,-2194.199425138,-2011.73737819
gdb_73677,CC12CCCC1CCC2,2.37036,1.59242,1.23182,0.0496,90.97,-0.2901,0.0772,0.3673,1170.7579,0.23259,-352.398029,-352.389663,-352.388719,-352.430572,34.743,-2367.4113619171,-2384.3810878041,-2398.607971852,-2198.720627483
gdb_63623,CC1(C)CC1C1(C)CO1,2.67412,1.11824,1.0639,1.8722,85.52,-0.2485,0.0762,0.3247,1315.8102,0.202919,-388.26689,-388.256709,-388.255765,-388.301812,38.705,-2148.7872263171,-2162.8402903721,-2175.88118241,-1994.7042738941
gdb_121214,CCOC1COC1C=O,2.36759,1.24987,0.89806,2.1899,72.42,-0.2475,-0.0357,0.2118,1322.2823,0.156406,-460.139004,-460.129354,-460.12841,-460.174572,33.533,-1795.8711446451,-1806.7019499851,-1817.370858003,-1668.4234392361
gdb_27692,Cc1cc(c([nH]1)C#C)O,2.98049,1.25505,0.88805,2.2433,86.32,-0.1843,0.0059,0.1902,1265.0875,0.122981,-400.763881,-400.754694,-400.75375,-400.797745,33.919,-1685.5682401341,-1694.024551418,-1702.9144714211,-1577.3116424721
gdb_36559,C#CCCC#CCC#N,5.46716,0.50459,0.4713,3.673,84.66,-0.2675,0.0134,0.2809,2191.659,0.121695,-363.564526,-363.554466,-363.553522,-363.603254,34.161,-1697.1470362021,-1705.0561596381,-1713.946079641,-1592.1986659881
gdb_124007,c1c2c(n[nH]1)C=CCN2,3.68001,1.61083,1.14578,1.8494,78.55,-0.1959,-0.0075,0.1885,1012.3994,0.1291,-396.95105,-396.944276,-396.943332,-396.982087,27.153,-1642.143362316,-1652.113225308,-1661.003145311,-1531.752606545
gdb_88603,CC1OC1C1C(C)C1O,2.73758,1.27584,1.13733,2.7507,78.53,-0.2319,0.0761,0.308,1200.0961,0.181164,-424.193321,-424.183769,-424.182824,-424.227591,35.824,-1966.2887838471,-1978.958818066,-1990.813090585,-1824.911633656
gdb_40794,C1OC1C1OCC2OC12,3.91542,1.20059,1.02039,2.2004,68.21,-0.2611,0.0788,0.3399,1157.0439,0.136006,-458.913385,-458.905832,-458.904888,-458.946121,28.223,-1654.6358114881,-1665.005397713,-1674.4883137211,-1538.781962363
gdb_22654,ON=C1CC(C=O)C=C1,4.92946,0.85677,0.78868,1.8872,78.71,-0.2309,-0.0516,0.1792,1394.3954,0.12337,-437.867038,-437.858576,-437.857632,-437.901366,30.603,-1613.624333284,-1622.5349610841,-1631.424881087,-1505.402876126
gdb_79407,CN1C2C3CC2(C)C13C,2.15182,1.70154,1.53527,1.1778,87.23,-0.2009,0.086,0.2869,1069.0613,0.192345,-367.127624,-367.118439,-367.117495,-367.160716,35.725,-2049.468239342,-2063.2577496171,-2075.70564565,-1900.870343088
gdb_24927,N=C1NC2=C(OC=N2)O1,5.35913,1.39437,1.10804,1.519,63.05,-0.204,-0.0126,0.1913,977.9952,0.079695,-468.810432,-468.803949,-468.803005,-468.841392,24.744,-1281.237836056,-1287.834838173,-1294.352774156,-1197.028638292
gdb_22582,CC1=CCC(=NO)CC1,3.82837,0.98814,0.83503,0.824,85.6,-0.2329,0.015,0.248,1405.9142,0.170997,-403.138727,-403.129775,-403.128831,-403.172388,34.259,-1920.1022389201,-1932.2602257951,-1943.522129818,-1784.9763333871
gdb_83791,CC1C2OCC3CC3C12,2.59389,1.65783,1.42045,1.2752,81.36,-0.2323,0.0793,0.3116,1036.4821,0.184893,-387.062552,-387.054764,-387.05382,-387.094434,31.718,-2020.905912189,-2034.683499793,-2046.538399821,-1878.286294178
gdb_133601,FC(F)(F)C1NCC1=O,2.66773,1.38383,1.11356,3.618,51.61,-0.2644,-0.0453,0.2191,1038.9298,0.084971,-584.239223,-584.231251,-584.230307,-584.272853,28.27,-1284.1425752171,-1290.6937691771,-1297.8047011651,-1195.2891833441
gdb_12027,CC1(CC2CC12)C#C,3.68386,1.71468,1.50954,0.5972,77.32,-0.248,0.0561,0.3042,916.4991,0.152718,-310.60685,-310.599017,-310.598073,-310.638366,30.913,-1775.815329496,-1786.8990209631,-1796.975560485,-1655.7201470401
gdb_102887,CCC(NCC#N)C#N,2.09187,0.97245,0.69361,4.8964,77.88,-0.2737,-0.0027,0.271,1581.4044,0.146783,-398.142523,-398.132467,-398.131523,-398.178599,34.704,-1761.951773159,-1771.6392571011,-1781.715169114,-1641.3520734671
gdb_21800,c1c[nH]nc1CC=O,6.11471,1.19285,1.08325,4.049,64.25,-0.2412,-0.0215,0.2197,1043.8208,0.108303,-378.752228,-378.745037,-378.744093,-378.785204,25.245,-1433.499757361,-1441.430216103,-1449.134771605,-1340.1904240791
gdb_16786,N=C1OC(=O)C2OC12,3.74501,2.26902,1.53734,2.1739,52.92,-0.29,-0.0516,0.2384,749.5702,0.07274,-434.551552,-434.54565,-434.544706,-434.58174,21.933,-1183.5114669231,-1189.5844990251,-1195.510066512,-1108.305140782
gdb_32782,Cc1c(nc[nH]1)CCO,3.02284,0.99012,0.79019,3.8134,78.88,-0.2102,0.0325,0.2427,1444.8587,0.160063,-419.251029,-419.241623,-419.240678,-419.286191,33.757,-1841.9685832941,-1852.9525008301,-1863.6207813391,-1714.161942737
gdb_91242,CC1CC2OC(=O)C2O1,2.62156,1.62002,1.42762,4.0199,66.86,-0.2538,-0.004,0.2498,980.0319,0.136836,-458.995879,-458.988291,-458.987346,-459.028114,28.879,-1706.4015389341,-1716.749162344,-1726.2314508431,-1590.2333078
gdb_83809,CC1C2CCC=C(C)C12,1.93374,1.80377,1.1959,0.2214,91.53,-0.2189,0.0285,0.2474,1178.8993,0.207193,-351.169996,-351.161046,-351.160101,-351.203163,35.278,-2224.6612220341,-2239.4873771771,-2252.527641706,-2069.7330149881
gdb_50014,N=C1OCC11CN1C=O,3.16149,1.27027,1.05373,3.8507,69.09,-0.2647,-0.0164,0.2484,1116.7686,0.11208,-453.92488,-453.916908,-453.915964,-453.957917,28.748,-1501.316537518,-1509.645464475,-1517.942388473,-1398.6623402081
gdb_118381,COCC(CC#C)C#C,3.13708,0.82999,0.6932,1.6881,84.05,-0.255,0.0483,0.3033,1636.572,0.154723,-385.806486,-385.795721,-385.794777,-385.843073,37.797,-1860.5648125091,-1870.697200332,-1881.36610835,-1734.2685861151
gdb_106930,CCC12COC(=N)C1N2,4.08473,1.11024,0.99539,3.1714,77.65,-0.2563,0.0125,0.2688,1241.0981,0.160766,-419.208435,-419.200057,-419.199113,-419.241606,31.736,-1815.2404649481,-1826.869461736,-1837.5383697541,-1686.184453972
gdb_10876,CC12CC(C1O)C2O,2.71157,1.99524,1.71436,1.9379,68.23,-0.2485,0.0777,0.3262,872.6908,0.153015,-384.889004,-384.880941,-384.879997,-384.920715,31.185,-1679.5177983561,-1690.4559077351,-1700.532447257,-1559.032932811
gdb_103907,COC1(C)CC1CC=O,3.31785,0.82082,0.74923,3.8956,81.09,-0.2398,-0.0145,0.2253,1584.8203,0.178823,-424.214498,-424.20406,-424.203115,-424.25066,37.149,-1979.5775419401,-1991.6916031851,-2003.545875704,-1839.387638777
gdb_95184,CC1OCC2CC2C1=O,2.41504,1.71992,1.21105,2.6675,75.82,-0.23,-0.0164,0.2136,1071.8406,0.160048,-423.043854,-423.035792,-423.034848,-423.076475,31.375,-1872.8395160581,-1884.6674331991,-1895.336341217,-1743.798565298
gdb_95544,CC1CCC=CC2CC12,2.27961,1.62858,1.06818,0.3626,91.51,-0.2236,0.0273,0.2509,1212.9297,0.208314,-351.159743,-351.15123,-351.150286,-351.192623,34.257,-2218.227372257,-2233.3277488331,-2246.368640871,-2063.1190701281
gdb_47094,O=C1CCC2COCC12,2.53935,1.73564,1.26933,3.0408,73.81,-0.2381,-0.0188,0.2193,1028.7353,0.161958,-423.06596,-423.058501,-423.057557,-423.098491,28.971,-1886.7112300121,-1898.91753508,-1909.586443098,-1757.6138034421
gdb_55947,[O-]C(=O)C[NH+]1CC2CC12,4.02832,0.96199,0.92746,5.5161,72.36,-0.2417,0.0208,0.2625,1299.3281,0.148165,-439.070926,-439.062905,-439.061961,-439.104395,30.256,-1741.223268362,-1752.187733119,-1762.263645132,-1619.091819201
gdb_46540,O=C1CC2(CCO2)CO1,4.00996,1.15781,1.07547,5.427,67.91,-0.2569,0.0115,0.2684,1141.4943,0.136513,-458.99113,-458.983411,-458.982467,-459.024108,28.741,-1703.4214986931,-1713.6869184241,-1723.169834432,-1587.719506746
gdb_6260,CC(C)NC(=N)C#N,4.07044,1.12877,1.0005,3.2412,72.78,-0.2486,-0.0393,0.2093,1200.0363,0.141284,-360.067912,-360.058662,-360.057718,-360.102112,32.677,-1618.980750108,-1628.2848260511,-1637.768369568,-1506.330961937
gdb_61327,CC(CC#CC#N)C=O,5.14561,0.6015,0.55412,4.174,84.35,-0.272,-0.0462,0.2258,1866.7357,0.121786,-400.753032,-400.743328,-400.742384,-400.788877,33.174,-1678.7603949931,-1686.8922841241,-1695.782204127,-1571.7468926601
gdb_65134,CC1(CC1)C1C2COC12,2.99324,1.34576,1.23949,1.5343,81.25,-0.231,0.0797,0.3107,1125.7089,0.182523,-387.027086,-387.018734,-387.017789,-387.059857,33.12,-1998.6506779951,-2012.0743505231,-2023.928623042,-1856.5889154851
gdb_131037,C#Cc1cnnn1C=O,2.32722,1.72842,0.99181,5.3475,72.9,-0.2702,-0.0862,0.184,1074.6899,0.07696,-431.640184,-431.632725,-431.631781,-431.672471,26.782,-1311.081536587,-1317.066717429,-1323.584653412,-1227.961066938
gdb_122563,COCCC1OC2CC12,5.18861,0.69698,0.67618,1.1533,79.77,-0.2353,0.0851,0.3204,1735.0244,0.18136,-424.16756,-424.15825,-424.157306,-424.202641,33.87,-1950.123524498,-1962.945415895,-1974.800315923,-1809.255284106
gdb_94348,OC1COC11CC1C#N,2.64814,1.32228,1.10845,2.1836,70.11,-0.2553,0.0194,0.2747,1118.0652,0.123161,-437.856742,-437.848217,-437.847273,-437.890415,31.036,-1607.1635006201,-1616.034595353,-1624.924515356,-1498.531025067
gdb_17842,CC(O)C1C2CCN12,3.72846,1.56479,1.39381,1.6368,70.67,-0.2304,0.0728,0.3032,975.9575,0.165422,-365.009412,-365.001207,-365.000263,-365.042086,30.852,-1742.8039635331,-1754.541519378,-1765.211054905,-1616.185825022
gdb_120049,CCOC1C2C3C1CN23,5.0559,0.9512,0.90073,2.2391,79.08,-0.2322,0.0827,0.3148,1367.2856,0.171064,-403.066389,-403.058161,-403.057217,-403.099891,31.204,-1874.7094928781,-1887.321796269,-1898.583700292,-1739.483813414
gdb_84224,CC1N=C2OC3(C)C1C23,3.17834,1.51448,1.32975,3.7629,77.89,-0.2124,-0.0491,0.1633,1032.9793,0.145175,-401.823919,-401.815862,-401.814918,-401.856003,31.752,-1722.900005562,-1733.842507504,-1743.918419517,-1600.155480108
gdb_62888,CC1(O)C2CC1C21CN1,3.15976,1.50988,1.18849,2.7603,79.91,-0.2322,0.0738,0.3061,1087.9068,0.170502,-403.059786,-403.051462,-403.050518,-403.091901,33.729,-1870.566050951,-1883.1181134781,-1894.380017501,-1734.470016504
gdb_34335,C#CC12COC1C1NC21,2.9937,1.60204,1.30082,2.6905,74.73,-0.2381,0.0263,0.2644,985.7401,0.124095,-400.626209,-400.618959,-400.618015,-400.657661,29.09,-1599.1778210861,-1608.8496173031,-1617.739537306,-1489.407671716
gdb_18589,OC1CC2CCC=C12,4.10904,1.72742,1.35178,1.4344,74.88,-0.2217,0.02,0.2417,935.4721,0.155177,-347.784545,-347.777358,-347.776414,-347.815771,28.171,-1750.644688488,-1762.1331232601,-1772.209662782,-1630.11150475
gdb_79922,CC1C2C=C(C)C1C2O,2.24234,1.55101,1.20465,1.1434,84.46,-0.2147,0.0233,0.2381,1154.7284,0.182197,-387.066107,-387.057296,-387.056352,-387.098865,34.826,-2023.1367066841,-2036.2723525811,-2048.127252609,-1881.0667865571
gdb_42300,N=C(C#N)N1CCN=C1,3.39765,1.25408,0.92654,3.0944,76.21,-0.2497,-0.0649,0.1849,1178.5668,0.114415,-413.005142,-412.99697,-412.996026,-413.039303,28.49,-1527.4824078,-1535.685832957,-1543.982756955,-1425.429364112
gdb_83145,CN1C2COC(=O)C12C,2.05378,1.89213,1.48692,3.5525,72.09,-0.2457,0.0,0.2457,997.9226,0.147472,-439.102925,-439.094494,-439.09355,-439.135603,31.64,-1761.3029288531,-1772.01011492,-1782.086026933,-1638.675120073
gdb_5655,c1c[nH]c2c1occ2,5.32847,2.21799,1.5661,2.4236,65.9,-0.1865,0.0173,0.2038,744.2894,0.099139,-361.498103,-361.492469,-361.491524,-361.527511,22.717,-1422.980823994,-1431.0003890141,-1438.111321002,-1334.426126405
gdb_94869,OC1COC23CC(C2)C13,2.81647,1.77074,1.39329,1.6462,75.13,-0.2452,0.0582,0.3034,975.4217,0.161023,-422.942965,-422.935696,-422.934751,-422.974611,29.72,-1809.5307605571,-1821.856292335,-1832.524572844,-1679.877988522
gdb_97507,CCC#CC(=O)C1CC1,3.91732,0.67004,0.60332,3.4519,89.97,-0.2515,-0.0449,0.2066,1899.2668,0.157405,-385.876395,-385.866375,-385.86543,-385.913996,34.791,-1904.4333391901,-1915.0332212181,-1925.701501727,-1778.7734069221
gdb_32799,CCNc1c(ocn1)N,3.32225,1.02328,0.80204,2.0144,76.78,-0.1874,0.0148,0.2022,1425.0989,0.148877,-435.290115,-435.281059,-435.280115,-435.324579,32.887,-1717.891228724,-1728.2055941571,-1738.2815061701,-1596.0239608521
gdb_86972,OC1CC(CC=C1)C#N,2.41487,1.37228,1.13028,3.1475,76.6,-0.2606,0.005,0.2657,1139.419,0.148951,-401.975958,-401.96754,-401.966596,-402.009068,31.797,-1818.3058464131,-1829.021817606,-1839.097729619,-1696.205145193
gdb_4140,ON=C1C2NC1C2O,3.34953,1.83328,1.44992,0.5447,61.9,-0.2502,0.0068,0.257,860.4683,0.106886,-415.719865,-415.712848,-415.711903,-415.751065,26.838,-1276.515830831,-1284.55484863,-1292.258776623,-1181.836017893
gdb_116578,CCN=C1NC2COC12,4.86071,0.88699,0.82701,3.465,80.56,-0.2273,0.0137,0.2411,1455.8123,0.159365,-419.1655,-419.15684,-419.155895,-419.199742,31.823,-1788.298366033,-1799.750405283,-1810.418685792,-1659.914417196
gdb_12571,OC1CCCOCC1,3.24365,1.6949,1.23438,1.708,70.88,-0.2442,0.0786,0.3228,1011.709,0.178811,-386.142331,-386.134388,-386.133444,-386.174314,30.713,-1838.1401508851,-1850.9306668321,-1862.193198364,-1704.4550060161
gdb_106713,CCC12OC1(C)C1OC21,2.49055,1.50409,1.16966,0.5434,74.63,-0.2427,0.0622,0.3049,1137.5491,0.156664,-422.966179,-422.957332,-422.956388,-422.999686,33.325,-1824.0977544831,-1835.433077059,-1846.101985077,-1695.612776697
gdb_77417,CC1C2(C)C3NC3C12C,1.87105,1.62098,1.58346,1.6877,86.53,-0.197,0.0806,0.2776,1108.4483,0.192313,-367.131432,-367.121835,-367.120891,-367.165187,36.734,-2051.8577936141,-2065.388770181,-2077.836666214,-1903.6759358271
gdb_63237,CC1(O)C=CCN2CC12,2.5315,1.62843,1.36253,2.4463,80.14,-0.2243,0.0064,0.2307,1047.3062,0.170888,-403.127452,-403.118927,-403.117983,-403.16009,33.773,-1913.0270749451,-1925.453008163,-1936.714912186,-1777.2592277051
gdb_133745,CCC(C)(N)C(F)(F)F,2.35126,1.21465,1.17024,0.9411,63.85,-0.255,0.0736,0.3286,1174.2644,0.154161,-550.728325,-550.718254,-550.71731,-550.762992,37.305,-1726.7064751561,-1737.272471698,-1747.941379716,-1598.6469484721
gdb_94930,OC1CCC2C1N2C=O,3.74326,1.07986,0.95591,2.4108,73.76,-0.2496,-0.002,0.2477,1237.0825,0.148144,-439.090251,-439.081991,-439.081047,-439.123285,31.008,-1753.3498797871,-1764.164369893,-1774.240281906,-1630.9454642111
gdb_126035,CC1COC2=NNC=C12,3.10313,1.59126,1.10428,3.5036,73.92,-0.2098,0.023,0.2328,1072.771,0.138995,-418.023874,-418.016335,-418.015391,-418.056013,28.814,-1699.769396313,-1710.147767664,-1719.6306836721,-1583.436757821
gdb_84489,OC1C=CC2(CC2)C1=O,2.96323,1.47643,1.11104,3.5218,75.61,-0.2346,-0.0291,0.2056,1091.3013,0.135539,-421.836355,-421.828144,-421.8272,-421.869412,31.174,-1742.9746459811,-1752.9319587931,-1762.414874801,-1627.5782509171
gdb_51671,O=CNC1CC2CCC12,4.11211,0.95519,0.8928,3.6752,80.82,-0.2472,0.0304,0.2777,1355.843,0.172413,-403.148528,-403.140113,-403.139168,-403.182903,31.656,-1926.252454629,-1938.747413837,-1950.008690351,-1791.574590522
gdb_130307,c1nc2n(n1)c(no2)N,3.54127,1.84914,1.2159,4.0383,60.95,-0.2551,-0.0206,0.2345,904.4687,0.080929,-464.968515,-464.962157,-464.961213,-464.999198,24.274,-1219.561231464,-1226.236044697,-1232.75398068,-1134.818023541
gdb_41486,C1OC2CC3COCC123,3.21838,1.59726,1.31751,1.1867,74.11,-0.2438,0.0668,0.3106,1000.0767,0.161566,-422.99171,-422.984632,-422.983688,-423.0232,28.294,-1840.1186867621,-1852.564072759,-1863.232980777,-1710.3680233231
gdb_44807,O=C1CN2CC12C1CC1,2.77628,1.52228,1.18865,1.9158,77.09,-0.242,-0.0223,0.2197,1081.4046,0.14764,-401.907151,-401.899199,-401.898255,-401.940118,30.463,-1775.12883465,-1786.1372250371,-1796.21313705,-1652.938399643
gdb_49848,N=C1NC(C=O)C2OC12,2.86821,1.50768,1.17068,3.8371,67.42,-0.2439,-0.0427,0.2012,1030.3284,0.112965,-453.937957,-453.93041,-453.929466,-453.970346,28.123,-1509.522472711,-1518.118090993,-1526.415014991,-1406.461649569
gdb_106009,COC12C3C4C3C1CC24,3.24111,1.68932,1.46004,0.8936,77.74,-0.217,0.0877,0.3047,964.2617,0.160029,-385.803444,-385.796257,-385.795313,-385.834898,29.342,-1858.6559301311,-1871.0335451561,-1881.702453174,-1729.13870004
gdb_87881,OC1CC11CC2CCC12,2.98412,1.2389,1.21798,1.6274,82.04,-0.2287,0.0739,0.3026,1159.4411,0.182297,-387.03996,-387.03124,-387.030295,-387.073974,33.399,-2006.7292288611,-2019.9219780771,-2031.776250596,-1865.4474600381
gdb_84501,OC1C=CC2(CC2)C1O,2.58182,1.59662,1.20031,2.3511,77.62,-0.2406,-0.0008,0.2398,1074.7401,0.159965,-423.019291,-423.011112,-423.010168,-423.051798,32.702,-1857.4260124911,-1869.1805110791,-1879.849419097,-1728.3135257051
gdb_1157,CC(C#N)(C#N)N,3.40903,2.29626,1.91973,3.8645,54.94,-0.298,-0.0195,0.2785,708.824,0.089471,-319.568017,-319.560507,-319.559563,-319.599209,26.349,-1209.825429329,-1215.777979703,-1222.297170704,-1131.157136035
gdb_127502,Cn1nc(c(n1)O)C#C,3.05567,1.33324,0.93372,2.1277,76.22,-0.2236,-0.0197,0.2039,1184.7901,0.100602,-432.841384,-432.83296,-432.832016,-432.87498,30.26,-1436.993727473,-1444.150467618,-1451.854395611,-1341.323705333
gdb_103189,CC1(CO)C2C3CC1N23,3.17838,1.38647,1.29232,1.2202,77.39,-0.2387,0.0702,0.3089,1071.3806,0.171377,-403.083727,-403.075415,-403.074471,-403.116224,32.583,-1885.5892439201,-1898.1488365551,-1909.410740578,-1749.732917911
gdb_52703,CC#CC(O)CC(N)=O,3.89256,0.69559,0.60561,4.1982,78.61,-0.2351,0.0209,0.2559,1802.8922,0.145184,-439.09557,-439.084867,-439.083923,-439.133257,36.973,-1756.6876001581,-1765.969085777,-1776.0449977901,-1637.2029839591
gdb_128142,CNC1=C(N=NO1)C#C,2.24797,1.35836,0.85128,3.8507,79.94,-0.2254,-0.0685,0.1568,1274.8422,0.097849,-432.839923,-432.830146,-432.829202,-432.875337,33.224,-1436.076936824,-1442.384657292,-1450.088585285,-1341.547726046
gdb_70964,CC12CC3(CN1C23)C#N,4.1467,1.23036,1.11267,3.3531,77.82,-0.2573,0.0089,0.2663,1110.7612,0.13657,-380.826218,-380.818561,-380.817617,-380.85812,29.785,-1712.414330172,-1722.7192829701,-1732.202198978,-1596.188995719
gdb_77535,CC12CC(O1)(C#C)C2O,3.15372,1.33636,1.11307,1.6744,77.11,-0.2491,0.0123,0.2613,1121.1536,0.133123,-421.733071,-421.724492,-421.723547,-421.765795,33.376,-1678.1630064251,-1687.889395925,-1697.371684424,-1562.5576508641
gdb_46139,N=C1OCC(CO1)C#C,4.91601,1.02631,0.87857,4.2728,73.53,-0.2527,0.0283,0.281,1258.3197,0.124507,-437.860475,-437.852252,-437.851308,-437.893755,30.358,-1609.5059917171,-1618.5665941681,-1627.456514171,-1500.626905127
gdb_29554,Cc1c[nH]cc(c1=O)N,2.34774,1.80719,1.02869,5.4683,81.44,-0.1852,-0.0058,0.1795,1121.7977,0.138052,-418.077511,-418.069149,-418.068205,-418.110037,32.322,-1733.4270965461,-1743.28902799,-1752.771943998,-1617.337304037
gdb_3613,C1C2C3CC=C1C23,4.95043,3.63948,2.72594,0.924,67.04,-0.2073,-0.0286,0.1787,555.8703,0.126737,-271.277972,-271.27289,-271.271946,-271.306301,21.314,-1473.632095456,-1483.7757784411,-1492.073957457,-1374.035121994
gdb_91430,OC1CC2CC(C2)C=C1,2.85946,1.46987,1.17712,1.3156,82.79,-0.2352,0.016,0.2512,1115.2432,0.185184,-387.079914,-387.072084,-387.071139,-387.111816,32.156,-2031.800723447,-2045.551955673,-2057.406228192,-1889.193655616
gdb_8462,CC12CC(=O)C1(C)N2,3.0197,2.01381,1.50503,3.9097,69.85,-0.2295,-0.0106,0.2189,894.4914,0.140635,-363.848659,-363.840552,-363.839608,-363.880798,30.261,-1642.2726291701,-1652.2945754091,-1661.778118926,-1528.6897351161
gdb_30378,CN=c1ccncnc1,3.40522,1.32837,1.03559,1.5352,86.03,-0.2386,-0.0728,0.1657,1142.6449,0.125178,-396.928625,-396.920713,-396.919769,-396.961303,29.146,-1628.071472991,-1637.327230741,-1646.217150744,-1518.710459489
gdb_19024,OC1C2C1C1OCC21,4.66465,1.66031,1.64855,0.8307,63.15,-0.242,0.0624,0.3043,831.4035,0.131111,-383.661433,-383.654947,-383.654003,-383.691756,25.962,-1537.057567631,-1547.208153215,-1556.098700727,-1429.072681366
gdb_121486,CCCN=CNC(=O)C,4.73297,0.58457,0.52708,1.7903,87.31,-0.2421,-0.0084,0.2337,2130.6293,0.18052,-420.455433,-420.444489,-420.443545,-420.49304,37.654,-1969.891313016,-1981.687227198,-1993.542127226,-1830.247970192
gdb_78751,CC1C2C3C1OCC23O,2.93098,1.59112,1.23284,1.0559,74.18,-0.2343,0.0676,0.3019,1053.4275,0.159755,-422.991518,-422.983791,-422.982846,-423.02317,31.291,-1839.9982050341,-1852.0363376901,-1862.704618199,-1710.3491980531
gdb_112465,COC1CC(=O)NC=C1,2.82406,1.29249,1.05267,3.8361,75.78,-0.2252,-0.0129,0.2123,1182.5825,0.148495,-439.122881,-439.114364,-439.113419,-439.156471,31.636,-1773.8254984571,-1784.4787187501,-1794.5540032541,-1651.7699778851
gdb_127927,CN=c1cnc(n[nH]1)N,5.02131,1.07188,0.88895,2.247,80.56,-0.1959,-0.0617,0.1342,1266.7655,0.125878,-430.251442,-430.24312,-430.242175,-430.284212,31.228,-1533.091083242,-1542.088307284,-1550.977599778,-1423.17158673
gdb_63140,CC1(C)C2CCC1CC2,2.15369,1.86704,1.49702,0.0326,90.19,-0.279,0.0713,0.3503,1075.4781,0.232471,-352.386642,-352.378263,-352.377319,-352.418664,35.314,-2360.265916934,-2377.2274852041,-2391.454369252,-2191.248250311
gdb_119648,OCCC12CC3C1N3C2,4.4866,0.93859,0.90389,2.0482,77.85,-0.2332,0.0716,0.3048,1340.0492,0.17143,-403.072263,-403.063922,-403.062977,-403.105669,31.934,-1878.3954807441,-1890.9368756181,-1902.198152132,-1743.109560416
gdb_103021,CCC1(C#N)C2CC1C2,2.28125,1.67454,1.15544,3.9934,83.38,-0.2972,0.0291,0.3263,1128.4533,0.171867,-365.979802,-365.97139,-365.970446,-366.012821,32.578,-1957.051223858,-1969.548693102,-1980.810597125,-1821.778481219
gdb_69629,OC12CC1C1(NC21)C#C,3.6142,1.19869,1.15643,1.1533,77.18,-0.2101,0.0247,0.2348,1103.7258,0.122304,-400.619189,-400.611215,-400.610271,-400.651217,31.954,-1594.7727079061,-1603.990187607,-1612.88010761,-1485.3640037201
gdb_81565,CC1C2CN1C2C(C)=O,2.97019,1.18779,1.13092,1.6342,79.94,-0.2368,-0.019,0.2178,1213.3201,0.169595,-403.085375,-403.076328,-403.075384,-403.119803,33.525,-1886.623378752,-1898.721752272,-1909.983656295,-1751.978772622
gdb_124671,CC(C=O)C1=NNN=C1,3.35633,1.06801,0.93784,2.4156,70.95,-0.2501,-0.0295,0.2206,1246.7791,0.124874,-434.080769,-434.072265,-434.071321,-434.115926,29.569,-1586.867349524,-1595.750994437,-1604.64091444,-1478.805907161
gdb_119155,CCCC1(CC1)C2CC2,2.24828,1.06918,0.83364,0.1403,93.03,-0.2423,0.0908,0.3331,1539.4289,0.228629,-352.332284,-352.322183,-352.321239,-352.367725,38.6,-2326.1557827121,-2342.0367804841,-2356.263664532,-2159.2835693601
gdb_74603,CC1=CC2C3C4OC13C24,3.28127,1.85238,1.3949,1.6983,76.87,-0.2185,0.0005,0.219,936.0279,0.135723,-384.557046,-384.550301,-384.549356,-384.587839,27.924,-1704.3815874631,-1715.2594559781,-1724.741744477,-1587.820535695
gdb_114143,CCC1CC2(NC12)C#C,4.88041,0.8942,0.82552,1.2707,88.5,-0.2213,0.0324,0.2536,1447.4338,0.169981,-365.941577,-365.932457,-365.931513,-365.975316,34.919,-1933.064692333,-1945.1178852051,-1956.379789228,-1798.2437561741
gdb_4499,Cc1c(oc(n1)C)C,3.42617,1.79983,1.20649,1.4563,72.5,-0.2156,0.0177,0.2333,1016.8696,0.141139,-363.925802,-363.917209,-363.916264,-363.958937,30.221,-1690.680555957,-1700.3975328221,-1709.88044883,-1577.722660867
gdb_2013,CCC12CC(C1)O2,5.36199,2.10073,2.00897,1.7381,64.35,-0.2308,0.0933,0.3241,734.8427,0.148106,-309.658574,-309.651808,-309.650863,-309.689207,25.842,-1575.444803197,-1586.3082390051,-1595.791782522,-1463.6666250271
gdb_8237,CC(C)CC1CCC1,4.31983,0.97422,0.94229,0.0731,85.73,-0.2827,0.0804,0.3631,1399.2642,0.223181,-314.273065,-314.263569,-314.262625,-314.307621,35.512,-2192.843378189,-2208.2148386531,-2221.849354205,-2034.542937777
gdb_117055,CCOC(=N)C(=N)OC,4.33554,0.81385,0.69418,2.6439,76.35,-0.2615,-0.0271,0.2344,1645.1344,0.157532,-456.351159,-456.340922,-456.339978,-456.387645,35.475,-1768.125206701,-1778.587036749,-1789.255944767,-1640.8933643881
gdb_5630,c1c(c(co1)N)CO,3.26108,1.79582,1.16887,2.7751,63.19,-0.1946,0.0353,0.2299,968.0586,0.119372,-399.807343,-399.799394,-399.79845,-399.84004,28.743,-1480.013234477,-1488.356594141,-1496.654145648,-1379.895428545
gdb_103775,CCC1(O)CC11CCC1,3.04279,1.09506,0.9961,1.1974,86.63,-0.2443,0.0711,0.3154,1346.6247,0.204265,-388.269648,-388.259734,-388.258789,-388.304385,37.728,-2150.5178961391,-2164.738505097,-2177.778769626,-1996.318854551
gdb_61683,CN(CC1COC1)C=O,3.55717,0.85069,0.77121,3.6023,76.88,-0.2466,0.0247,0.2713,1506.4561,0.170516,-440.28112,-440.271484,-440.27054,-440.317203,33.316,-1872.779275194,-1884.507418404,-1895.769322427,-1738.917172787
gdb_22064,CC(O)C#CC(C)=NO,3.96792,0.61128,0.56317,1.1314,86.05,-0.2339,-0.0331,0.2007,1964.3395,0.143619,-439.01846,-439.007546,-439.006602,-439.056488,37.669,-1708.3003811681,-1717.4494623881,-1727.525374401,-1589.0297455381
gdb_109181,OCC1=NCC(O)CN1,4.16085,0.96941,0.81185,3.2779,73.64,-0.2284,0.0304,0.2588,1382.6642,0.160039,-456.353788,-456.34449,-456.343546,-456.388204,33.995,-1769.7749278621,-1780.8259888611,-1791.494896879,-1641.244141919
gdb_9880,C#CCCC1(CC1)O,5.17653,0.98224,0.92411,2.0185,74.12,-0.2407,0.0593,0.3,1277.7399,0.150675,-347.753754,-347.74453,-347.743585,-347.787936,33.602,-1731.3230588691,-1741.5332578081,-1751.609169821,-1612.644791735
gdb_38744,C1C2CC3CC2C1C=C3,2.42821,2.18643,1.78052,0.2908,85.06,-0.2284,0.0253,0.2537,907.729,0.187991,-349.973159,-349.966818,-349.965874,-350.003282,28.313,-2101.4868529151,-2116.1730735511,-2128.027973579,-1958.0194702451
gdb_130936,c1c([nH]nn1)CCC=O,6.33818,0.69063,0.65007,2.646,72.04,-0.2573,-0.0397,0.2176,1621.6876,0.12468,-434.073659,-434.065203,-434.064259,-434.108907,29.027,-1582.4057605341,-1591.319525879,-1600.209445882,-1474.40142149
gdb_90907,CC1OC2C3CC12C=C3,3.53269,1.49869,1.42361,1.7652,80.3,-0.222,0.0076,0.2297,1000.6568,0.159428,-385.763142,-385.755909,-385.754965,-385.794227,30.297,-1833.3660624131,-1845.714812024,-1856.383720042,-1703.617281501
gdb_121155,CCOC1CCC11CN1,2.91691,1.02247,0.83819,2.1168,83.85,-0.2391,0.0761,0.3153,1467.9594,0.193576,-404.306219,-404.296663,-404.295719,-404.341301,35.336,-2024.8623564341,-2038.4184333611,-2050.866329394,-1877.257179418
gdb_127905,CN=c1[nH]c(no1)C#C,6.92108,0.90875,0.80736,3.5003,76.95,-0.2218,-0.0488,0.1731,1352.2314,0.099266,-432.816515,-432.807787,-432.806842,-432.850898,30.6,-1421.388206152,-1428.354183561,-1436.057484045,-1326.212033595
gdb_1956,CC1CC(C1)C=O,7.45043,1.39811,1.34015,3.0097,65.49,-0.245,-0.0211,0.2238,930.7486,0.147503,-309.722373,-309.714878,-309.713934,-309.754416,26.943,-1615.479249888,-1625.885231635,-1635.369402661,-1504.585859408
gdb_105991,CCC12C3C4C3C1(O)C24,2.67183,1.56972,1.20301,1.0979,78.82,-0.2154,0.0731,0.2885,1095.2966,0.157659,-385.778894,-385.770638,-385.769694,-385.811618,32.497,-1843.250584181,-1854.9573920851,-1865.626300103,-1714.5302905201
gdb_50888,C#CCOC(=O)NC=N,4.64852,0.75681,0.74594,3.8858,71.65,-0.259,-0.0056,0.2535,1529.2304,0.110773,-453.938921,-453.929437,-453.928493,-453.97575,32.377,-1510.127391387,-1517.507524736,-1525.804448734,-1409.852708205
gdb_89548,CC1CC2(C1)CC(=O)N2,5.5705,0.84948,0.84329,4.0205,80.78,-0.2457,0.039,0.2847,1433.3001,0.170711,-403.171373,-403.16266,-403.161716,-403.204988,33.541,-1940.5878977341,-1952.8958592601,-1964.157763283,-1805.4331267871
gdb_37984,C1C2C3OCCOC2C13,3.01305,1.80235,1.35917,0.292,75.17,-0.2425,0.1031,0.3456,972.4806,0.162456,-422.965183,-422.958496,-422.957551,-422.996056,27.906,-1823.4727555191,-1836.1634975351,-1846.8317780441,-1693.334919027
gdb_70083,OC12CC1C=CC1CC21,2.55229,1.78662,1.34588,1.2557,79.89,-0.2182,0.0193,0.2375,1006.1147,0.160886,-385.872194,-385.864741,-385.863797,-385.903552,31.172,-1901.797173881,-1914.007871512,-1924.67677953,-1772.2197029261
gdb_67323,OC12C3NC1C3C2C#N,3.31517,1.44242,1.22408,4.5049,69.68,-0.2526,0.0247,0.2773,1002.0868,0.11322,-416.720733,-416.713552,-416.712608,-416.752325,27.994,-1509.888310458,-1518.7142245431,-1527.011148541,-1406.583386315
gdb_32654,CCn1ccnc1C=O,2.10046,1.62591,0.98506,6.4507,79.63,-0.2398,-0.0555,0.1842,1188.8902,0.136756,-418.055243,-418.046845,-418.045901,-418.088792,30.279,-1719.453726134,-1729.2930672541,-1738.775983262,-1604.005875332
gdb_111919,CC1OC(N)=NC1CO,2.12607,1.47993,0.95983,3.4386,72.82,-0.2254,0.0471,0.2725,1240.8898,0.160257,-456.3709,-456.361779,-456.360834,-456.404992,34.188,-1780.51286187,-1791.6749919621,-1802.3432724711,-1651.7787630111
gdb_24041,c1cnc(cn1)CC#N,4.55256,1.09406,0.88686,3.7468,73.97,-0.262,-0.0658,0.1962,1209.3615,0.103237,-395.790818,-395.783486,-395.782542,-395.824113,26.346,-1541.938960142,-1549.781567624,-1557.485495617,-1446.336081465
gdb_79105,CN1C2C3CC(=O)C1C23,2.47429,1.97061,1.51693,2.7987,74.99,-0.2104,-0.0176,0.1928,934.0478,0.148685,-401.923214,-401.915863,-401.914919,-401.954846,29.227,-1785.208511717,-1796.5940350131,-1806.669947026,-1662.180352195
gdb_53584,CC#CCN1CC1(C)C,3.45615,0.83705,0.78267,1.5784,91.78,-0.2196,0.0478,0.2674,1602.918,0.190869,-367.164472,-367.153445,-367.152501,-367.201859,39.229,-2072.590690974,-2085.224329671,-2097.672225704,-1926.6879458751
gdb_129867,c1c2cnoc2oc1N,5.41694,1.29136,1.0487,3.437,66.59,-0.226,-0.0092,0.2168,1044.6662,0.091107,-452.730617,-452.72383,-452.722886,-452.761895,25.867,-1379.757376565,-1387.0527961991,-1394.163728187,-1289.370352696
gdb_89022,CC1CC1OCC(N)=O,3.71443,0.8026,0.70681,3.5306,76.68,-0.2431,0.0373,0.2804,1612.8052,0.16905,-440.298486,-440.288301,-440.287357,-440.334954,36.405,-1883.6765964881,-1895.060237257,-1906.32214128,-1750.056085046
gdb_106768,CCC12CC1(C)CC2C,1.91594,1.54557,1.09036,0.306,93.4,-0.2342,0.0853,0.3194,1298.229,0.228009,-352.346043,-352.335909,-352.334965,-352.380671,39.178,-2334.7896790431,-2350.6499690181,-2364.876853066,-2167.4073008741
gdb_45648,O=C1CC=C2C3OC3C12,3.10597,1.68044,1.26913,3.304,71.08,-0.2416,-0.0221,0.2196,960.8038,0.112464,-420.574777,-420.567981,-420.567037,-420.606156,26.637,-1579.1747166931,-1588.2428492521,-1596.53977325,-1476.096323299
gdb_4091,C1CC(=NO)C(=O)C1,3.49619,1.85649,1.25857,2.6513,66.32,-0.2314,-0.0658,0.1655,926.3203,0.118965,-399.785217,-399.777905,-399.776961,-399.816992,27.238,-1466.128970343,-1474.87205324,-1483.169604747,-1365.4326011131
gdb_109477,CCC1C(=O)CCC1=O,2.14549,1.53446,0.94936,2.0579,75.85,-0.2409,-0.0418,0.199,1246.4786,0.157738,-423.086255,-423.07706,-423.076116,-423.121354,33.258,-1899.4465251671,-1910.5634746111,-1921.2323826291,-1771.960541709
gdb_38965,C1CC2CC3NC3C2O1,2.84084,1.74392,1.48473,2.075,76.39,-0.2232,0.0706,0.2937,969.8639,0.175462,-403.140346,-403.133268,-403.132323,-403.17196,28.659,-1921.1181759911,-1934.452114732,-1945.713391246,-1784.7077595351
gdb_28501,Cc1cc(c(cn1)O)O,3.22829,1.33755,0.95127,2.0303,75.72,-0.2221,-0.0049,0.2172,1184.2956,0.124535,-437.956375,-437.94791,-437.946966,-437.990468,31.351,-1669.684104817,-1678.59285009,-1687.482770093,-1561.315183044
gdb_16634,CN1C2CC2OC1=O,3.35643,2.36879,1.55588,4.6984,61.05,-0.2396,0.0532,0.2928,806.594,0.119875,-399.827973,-399.821024,-399.82008,-399.859243,25.716,-1492.958745147,-1501.9296138111,-1510.227165318,-1391.945483872
gdb_31517,CCc1cc(c(o1)N)O,3.22439,1.08084,0.86057,0.8017,77.72,-0.174,0.0357,0.2097,1360.7081,0.146816,-439.112051,-439.102453,-439.101509,-439.146746,34.765,-1767.0295759871,-1777.0044590511,-1787.0803710641,-1645.6674528601
gdb_31350,CCC1=NC(=N)C=CO1,3.34246,1.2146,0.95044,3.8,79.63,-0.2337,-0.0244,0.2094,1242.435,0.137289,-418.049656,-418.041442,-418.040498,-418.083194,30.278,-1715.947833351,-1725.9026361271,-1735.385552135,-1600.49307995
gdb_23414,ON=C1CC=C2COC12,3.6198,1.26841,0.99324,1.7806,75.28,-0.2468,-0.0098,0.237,1148.5076,0.124308,-437.798686,-437.791098,-437.790154,-437.830948,29.027,-1570.732838116,-1580.191908782,-1589.081828785,-1461.214947364
gdb_30462,CN=C1OC=C(N)C=C1,4.75618,1.04912,0.86536,3.8405,85.11,-0.1877,-0.0389,0.1488,1313.7463,0.136413,-418.028974,-418.020362,-418.019418,-418.062264,32.055,-1702.969692213,-1712.674746407,-1722.157662415,-1587.35931658
gdb_22580,C1C(=NO)COC(=O)N1,4.39499,1.05691,0.88473,4.2674,65.2,-0.2606,-0.0137,0.2469,1225.5833,0.113415,-491.079937,-491.071898,-491.070954,-491.113081,29.48,-1461.940347768,-1470.226604113,-1478.523528111,-1359.097270249
gdb_102684,C#CCCC(CO)CO,2.27549,0.78522,0.61527,2.1851,81.44,-0.2542,0.0565,0.3107,1793.2262,0.179329,-424.181068,-424.16989,-424.168946,-424.218255,39.578,-1958.59991607,-1970.249620655,-1982.104520683,-1819.0532096321
gdb_42155,C(C#CC(=O)C#N)C#N,3.29503,0.73323,0.60198,4.735,72.16,-0.3187,-0.1244,0.1943,1659.1237,0.063898,-414.394556,-414.385679,-414.384735,-414.430807,28.796,-1305.8945471931,-1310.101995038,-1316.026935016,-1232.255111025
gdb_7980,CC1CC(C)C(=N)O1,2.81413,1.93341,1.45831,3.1047,72.14,-0.2508,0.0323,0.2831,950.4969,0.166313,-365.099498,-365.091291,-365.090347,-365.132255,30.661,-1799.3337393071,-1811.0700401341,-1821.739575661,-1672.7676840431
gdb_96467,OC1CCOCC2NC12,2.17912,1.85423,1.28295,2.1067,74.48,-0.241,0.0595,0.3005,1046.3039,0.173393,-440.247992,-440.240024,-440.239079,-440.280017,31.933,-1851.9911570421,-1864.7659852641,-1876.027261778,-1715.582623113
gdb_65213,OC1(CC1)C1CC2OC12,3.14415,1.35848,1.13868,1.6951,74.16,-0.2469,0.0745,0.3215,1111.0499,0.158325,-422.96263,-422.954417,-422.953473,-422.995471,32.291,-1821.8707250421,-1833.6038883241,-1844.272796342,-1692.967826262
gdb_5849,CC(CO)C(C)(C)C,2.79301,1.35104,1.18329,1.3166,80.95,-0.2615,0.0758,0.3373,1185.2389,0.220599,-351.410842,-351.400149,-351.399205,-351.445572,40.103,-2142.623832919,-2157.243537601,-2170.878053153,-1984.1765554011
gdb_66347,CC1(CCCCN1)C#N,2.23949,1.41434,1.33332,4.4219,81.87,-0.2352,0.0365,0.2717,1134.0085,0.184684,-383.300538,-383.291791,-383.290846,-383.33337,34.364,-2009.3691592241,-2022.5443381881,-2034.398610707,-1866.9854845971
gdb_12331,CN1C=CCCC1=O,3.17836,2.1718,1.34847,2.8777,71.75,-0.2115,-0.0016,0.2099,909.0287,0.1438,-363.915232,-363.907628,-363.906684,-363.947256,28.12,-1684.047785827,-1694.385369093,-1703.86891261,-1570.392728238
gdb_129482,c1cnn(n1)CC(=O)N,4.64234,1.01557,1.00935,3.5931,67.71,-0.2516,-0.0006,0.2509,1197.8361,0.114088,-450.157621,-450.149229,-450.148285,-450.192743,28.997,-1486.488499848,-1494.553245516,-1502.850169514,-1384.782468637
gdb_26924,Cc1coc(c1C=O)C,2.17104,1.68699,0.96064,2.7733,78.56,-0.229,-0.0447,0.1842,1193.6742,0.134648,-421.886194,-421.877208,-421.876264,-421.920047,32.023,-1774.2490670321,-1783.720060369,-1793.202976377,-1659.352169132
gdb_112846,COC1CC(C)C2OC12,3.08417,1.18031,0.96492,2.6744,78.54,-0.2476,0.0819,0.3295,1299.2009,0.182122,-424.212148,-424.203154,-424.20221,-424.245965,33.793,-1978.1028957901,-1991.123080031,-2002.977980059,-1836.441484022
gdb_62378,NC1(C#N)C2OC1C=C2,2.68242,1.87245,1.37956,2.5201,69.69,-0.2543,-0.0232,0.2311,922.0771,0.113326,-416.757501,-416.750247,-416.749303,-416.788831,28.935,-1532.96056137,-1541.740667298,-1550.037591296,-1429.491229869
gdb_73161,OC12COC1CC21CN1,2.67327,1.60269,1.35817,1.1962,71.41,-0.2472,0.0443,0.2915,1005.3412,0.147729,-439.01387,-439.006004,-439.00506,-439.046071,30.895,-1705.4201148581,-1716.4818435101,-1726.557755523,-1582.492984285
gdb_54962,NC(=O)C1CC1(N)C#N,3.2076,1.08259,0.97984,4.04,71.45,-0.2466,-0.0089,0.2376,1218.8126,0.124352,-434.095298,-434.086173,-434.085229,-434.129165,33.607,-1595.9844277851,-1604.478389609,-1613.368309612,-1487.1134988121
gdb_25193,N=C1N=CN=COC1=O,2.5416,1.9289,1.32694,3.377,64.2,-0.2812,-0.0856,0.1955,907.9168,0.078492,-468.829915,-468.822849,-468.821905,-468.86189,25.389,-1293.463593903,-1299.694758273,-1306.212694256,-1209.891317774
gdb_74017,CC1=C2CCC2C2NC12,2.34151,1.94498,1.24955,1.0527,86.37,-0.2141,0.0202,0.2343,1059.9916,0.172818,-365.9722,-365.964457,-365.963513,-366.004126,31.023,-1952.28090044,-1965.1981732051,-1976.460077228,-1816.3222904641
gdb_110273,CCC1C2C(C)C2C1=O,2.07032,1.40043,1.10273,3.1226,83.27,-0.2335,-0.0092,0.2243,1243.5136,0.181553,-387.087776,-387.078452,-387.077508,-387.122137,34.9,-2036.7341992051,-2049.5479329851,-2061.402833013,-1895.6701760051
gdb_75716,CC1C(=O)C2CCC12O,2.12621,1.64426,1.30784,3.1927,75.19,-0.2334,-0.0184,0.215,1075.1353,0.157414,-423.020751,-423.011768,-423.010823,-423.054536,33.754,-1858.3421756311,-1869.5921569831,-1880.260437492,-1730.031645347
gdb_70095,CC12CC1C=CC21CN1,2.43697,1.86195,1.33468,1.7758,84.23,-0.221,0.0152,0.2362,1028.5761,0.172111,-365.985886,-365.978,-365.977056,-366.01767,32.249,-1960.8689886141,-1973.6965275921,-1984.958431615,-1824.8212723601
gdb_15464,N=C1OCCC1C#N,2.92806,2.07341,1.48084,4.7291,62.63,-0.2796,-0.0052,0.2745,848.7388,0.10924,-378.753255,-378.746297,-378.745353,-378.784854,25.187,-1434.1442091041,-1442.220877443,-1449.925432945,-1339.970795929
gdb_82397,NC1=NCC2OC2C1O,2.52059,1.80016,1.17998,2.9444,70.16,-0.2224,0.0254,0.2477,1028.5534,0.137229,-455.135582,-455.127577,-455.126633,-455.16798,31.061,-1633.191318922,-1643.27664357,-1652.759559578,-1516.765181589
gdb_24845,N=C1NC(=N)C=NC=C1,2.3883,1.78895,1.02281,2.3735,82.9,-0.2448,-0.098,0.1467,1090.1717,0.116008,-413.003822,-412.996326,-412.995381,-413.036973,27.993,-1526.65409592,-1535.281717161,-1543.57801365,-1423.967268142
gdb_28164,Cc1cc2c(o1)ocn2,5.32542,1.3124,1.05987,1.5604,70.01,-0.2124,0.0016,0.214,1066.0705,0.102624,-436.713988,-436.707122,-436.706177,-436.745334,25.928,-1517.9267007481,-1526.0617274241,-1533.7650279081,-1421.2049735241
gdb_133345,c1c(c(noc1=O)F)N,3.23181,1.41336,0.98352,6.7551,62.03,-0.2504,-0.0705,0.1798,1061.1257,0.076463,-513.915506,-513.90802,-513.907075,-513.947486,28.041,-1262.5412054011,-1268.508815991,-1275.026124465,-1179.111373815
gdb_80177,CC1C2CC(=O)N(C)C12,2.37382,1.5735,1.31405,3.5705,79.3,-0.225,0.0334,0.2584,1085.2507,0.171755,-403.186592,-403.177804,-403.17686,-403.21998,32.992,-1950.1379572051,-1962.398855556,-1973.660759579,-1814.8407417151
gdb_63713,CC1(C)NC2(CC12)C#N,3.28826,1.22631,1.06426,4.0885,81.68,-0.2345,0.0096,0.2441,1186.0779,0.158722,-382.049175,-382.040397,-382.039453,-382.082122,34.032,-1851.979234371,-1863.357855068,-1874.026763086,-1723.0386850511
gdb_130827,c1conc1C(=O)C=O,4.54181,1.06486,0.86261,4.3721,62.86,-0.259,-0.1115,0.1475,1204.736,0.076484,-472.62062,-472.61308,-472.612136,-472.653921,25.862,-1323.004207587,-1328.9385602,-1335.4564961831,-1240.624198558
gdb_90245,CN1CC23COC2C1C3,3.56769,1.4453,1.36651,2.3958,79.72,-0.2049,0.053,0.258,1031.971,0.172197,-403.015867,-403.00852,-403.007576,-403.047148,30.426,-1843.00648318,-1856.171622,-1867.433526023,-1706.387106227
gdb_72500,OC12CCC(C1)OCC2,2.50916,1.7225,1.44232,1.7377,76.48,-0.2436,0.0727,0.3164,1006.6464,0.185522,-424.247819,-424.240265,-424.239321,-424.279124,31.844,-2000.4867693291,-2014.4105665301,-2026.265466558,-1857.2490549531
gdb_35329,C#CC1CC2(COC2)O1,4.75864,0.96508,0.92301,2.2739,74.45,-0.2515,0.0145,0.2659,1278.5671,0.134246,-421.745386,-421.737012,-421.736068,-421.779331,30.903,-1685.8907797601,-1695.7458086051,-1705.228724613,-1571.0516126881
gdb_115368,COC1COC(C)C=C1,3.14817,1.08629,0.99461,2.054,82.22,-0.2401,0.0075,0.2475,1324.63,0.181958,-424.220338,-424.211073,-424.210129,-424.254764,34.434,-1983.2421945001,-1996.092323802,-2007.94722383,-1841.9629357131
gdb_39069,C1OC2C=CCC3OC123,2.6626,1.93198,1.29676,1.7417,72.67,-0.2526,0.0055,0.2581,970.598,0.137336,-421.792927,-421.785991,-421.785047,-421.824224,27.66,-1715.7231851291,-1726.4805719161,-1735.963487924,-1599.222374225
gdb_37727,C1CC2C3OC2C2C1C32,3.06757,2.02074,1.61883,1.9642,76.08,-0.2357,0.0829,0.3185,885.1299,0.164029,-385.859522,-385.853379,-385.852435,-385.890044,26.328,-1893.8453798331,-1906.8781142541,-1917.547022272,-1763.743311354
gdb_90347,CC1CC2=CCCOC12,2.70829,1.56076,1.23599,1.079,84.77,-0.2324,0.0164,0.2488,1103.3136,0.184065,-387.082754,-387.07458,-387.073636,-387.115219,32.35,-2033.5828490071,-2047.1182181371,-2058.973118165,-1891.3290687431
gdb_74044,CC1=C2CCOC2OC1,2.64798,1.6533,1.12233,3.3303,78.48,-0.2422,0.0066,0.2488,1108.1977,0.160433,-423.035982,-423.027872,-423.026928,-423.068884,30.398,-1867.8997652101,-1879.6975619191,-1890.366469937,-1739.0351444791
gdb_46668,O=C1CCN2C3CC12C3,2.81265,1.79108,1.34936,2.7209,76.83,-0.2249,-0.0243,0.2006,976.2903,0.149322,-401.881093,-401.874212,-401.873268,-401.912322,28.271,-1758.777205128,-1770.4576576541,-1780.533569667,-1635.4961594791
gdb_60039,CC(O)CN(C=N)C=O,2.53849,1.08305,0.85903,2.1747,76.13,-0.2541,-0.035,0.219,1380.14,0.158412,-456.3757,-456.365965,-456.365021,-456.411189,35.071,-1783.52490507,-1794.3017446361,-1804.9706526541,-1655.667436284
gdb_42257,O=C(C#N)C1CC1C#N,2.99572,1.1246,0.98852,5.6116,69.86,-0.3101,-0.1059,0.2041,1175.1657,0.088441,-415.623059,-415.614737,-415.613793,-415.657008,28.861,-1448.9396163061,-1455.272437134,-1462.383369122,-1360.4846926481
gdb_88294,CN1CC1C(=O)C1CO1,3.07078,1.09194,1.03432,1.2059,74.9,-0.2315,-0.0422,0.1893,1243.2911,0.146116,-439.037943,-439.029086,-439.028141,-439.072067,32.18,-1720.526139015,-1730.966006248,-1741.041290752,-1598.805708249
gdb_87380,CC1OC11C(C)CC1=O,2.12009,1.59731,1.05597,3.6104,77.14,-0.2375,-0.0359,0.2016,1186.2728,0.156604,-423.020193,-423.010995,-423.010051,-423.054235,34.11,-1857.9920256091,-1869.107092526,-1879.776000544,-1729.842765138
gdb_125591,Cc1cc(n[nH]c1=O)C,3.05942,1.37099,0.95788,3.2134,80.23,-0.2289,-0.0512,0.1777,1206.6327,0.136699,-418.069608,-418.061144,-418.0602,-418.102646,31.363,-1728.4678929191,-1738.2658184451,-1747.7487344531,-1612.6993850181
gdb_94807,CC1COC2(CC2)C1C,2.76872,1.32818,1.13969,1.544,85.28,-0.2229,0.0791,0.302,1217.0517,0.205566,-388.289656,-388.280319,-388.279375,-388.323407,36.213,-2163.073096211,-2177.655777862,-2190.6966699,-2008.255330749
gdb_48140,C1COC(O1)C(=O)C=O,3.20314,1.25816,1.07191,1.9475,62.16,-0.2417,-0.1017,0.1399,1117.241,0.111096,-494.900231,-494.891771,-494.890827,-494.934755,28.761,-1510.0483252531,-1518.071027818,-1526.367951816,-1408.4314003201
gdb_25681,CC#Cc1c[nH]c(=O)[nH]1,6.09958,0.75428,0.6741,4.0192,83.85,-0.1905,-0.0046,0.1859,1603.8453,0.112957,-416.851875,-416.842981,-416.842037,-416.888111,31.265,-1592.1810957361,-1599.9320869041,-1608.229010902,-1491.790323389
gdb_11976,CC1(C)C2OC2C1=O,2.64687,2.29961,1.76708,2.7793,64.48,-0.2398,-0.0288,0.211,821.5632,0.128139,-383.718579,-383.710743,-383.709799,-383.750341,29.127,-1572.917196945,-1582.220645379,-1591.111192891,-1465.835296131
gdb_23158,CN1CC(=NO)C1C#N,2.12912,1.34908,0.87215,4.5062,74.95,-0.2478,-0.0193,0.2284,1286.7372,0.122576,-433.998886,-433.989864,-433.98892,-434.032973,32.206,-1535.485030077,-1544.043625328,-1552.933545331,-1426.752153084
gdb_132564,Cc1c(ncc(n1)O)F,3.107,1.41378,0.9775,2.231,68.57,-0.2382,-0.0507,0.1875,1107.1278,0.100736,-478.039875,-478.032207,-478.031263,-478.072546,28.334,-1476.917105071,-1484.54824202,-1492.2521700131,-1380.805944104
gdb_124133,CC#Cc1cn(nn1)C,7.01669,0.73556,0.6714,4.3141,86.95,-0.2243,-0.0044,0.2199,1662.1986,0.123973,-396.912921,-396.903766,-396.902822,-396.949232,30.965,-1618.217071655,-1626.6928357181,-1635.582755721,-1511.1357983501
gdb_597,C1CN1CCO,8.50794,2.06188,2.01331,2.7069,54.01,-0.2447,0.0883,0.333,666.2034,0.131706,-287.651399,-287.644917,-287.643972,-287.681656,23.25,-1326.1863057261,-1335.449593584,-1343.7477726,-1229.676676544
gdb_110485,CCC1C2C3C=CC1C23,3.11085,1.43966,1.27938,0.4028,85.48,-0.2171,0.0171,0.2342,1097.0663,0.184318,-349.929955,-349.922255,-349.921311,-349.96208,31.429,-2074.3759540791,-2088.2093899841,-2100.064290012,-1932.1648444271
gdb_49858,O=CC1NC(=O)C2CC12,2.81226,1.46564,1.15204,4.4889,69.15,-0.2477,-0.0385,0.2091,1055.9685,0.124973,-437.923176,-437.915441,-437.914497,-437.955922,28.888,-1648.851433526,-1658.218260369,-1667.108180372,-1539.63725713
gdb_49054,O=CC12NCC1OC2=O,2.14922,1.81984,1.32791,4.2855,62.29,-0.252,-0.0612,0.1907,972.6734,0.100133,-473.807517,-473.799789,-473.798845,-473.840641,27.498,-1439.9411372461,-1447.534623655,-1455.238551648,-1344.0790973521
gdb_24825,C#Cc1cocnc1=O,3.14395,1.52838,1.02843,4.5913,71.52,-0.255,-0.0601,0.1949,1044.8363,0.077555,-435.494008,-435.486746,-435.485802,-435.526104,26.744,-1380.229890842,-1386.339318466,-1392.857254449,-1297.34975714
gdb_95683,CC1CCCC(=O)CC1,2.50984,1.28059,0.98365,2.8457,85.25,-0.2333,-0.0111,0.2222,1301.2456,0.207503,-388.331906,-388.322718,-388.321774,-388.365894,35.218,-2189.5853514611,-2204.2615319531,-2217.302423991,-2034.9163056321
gdb_130173,c1c2c(n[nH]c2on1)N,3.64438,1.60498,1.11586,2.4731,65.68,-0.2184,-0.0102,0.2083,981.4421,0.092467,-448.904052,-448.897216,-448.896272,-448.93509,26.318,-1327.714290141,-1334.978334325,-1342.089266313,-1236.816473946
gdb_38873,C1C2CC3OCC2CC13,2.6465,2.07993,1.88874,1.4409,79.09,-0.2342,0.0877,0.3219,879.3118,0.189163,-387.100445,-387.094548,-387.093604,-387.130194,27.14,-2044.684110726,-2059.648317849,-2071.503217877,-1900.7260160181
gdb_16266,O=C1CN2CC12C#N,3.33819,2.05992,1.45639,4.7836,61.32,-0.2762,-0.0519,0.2243,815.2138,0.083814,-377.497089,-377.490513,-377.489568,-377.527986,24.1,-1273.740358524,-1280.2796298131,-1286.797565796,-1192.497395803
gdb_41755,C1OC2C=CC1CC=C2,2.22315,2.09407,1.79843,1.597,79.18,-0.2293,0.0012,0.2305,908.9203,0.162797,-385.894187,-385.887248,-385.886304,-385.925198,28.715,-1915.597979318,-1928.1312165751,-1938.800124593,-1785.8027627401
gdb_122449,COCCC1CC1(C)C,4.34642,0.61067,0.58593,0.9234,91.49,-0.2491,0.088,0.3371,2044.3248,0.226322,-389.477462,-389.466163,-389.465219,-389.514467,40.725,-2280.5804315511,-2295.709046032,-2309.93593008,-2114.433618603
gdb_95000,CC1CCC2C3OC2C13,2.83657,1.62394,1.31156,2.2205,80.69,-0.228,0.0679,0.2958,1050.6114,0.184865,-387.040864,-387.033446,-387.032502,-387.072376,30.666,-2007.2964969971,-2021.3062629311,-2033.161162959,-1864.4447006561
gdb_108933,CCC1=CC2(CN2)CC1,3.89872,0.93664,0.85004,1.6992,91.7,-0.214,0.0204,0.2345,1466.6705,0.195145,-367.211335,-367.202211,-367.201266,-367.245737,34.665,-2101.9976452411,-2115.8254335651,-2128.272702089,-1954.2217857771
gdb_123074,CC#CCCOCCO,7.12212,0.44,0.42857,2.3486,85.69,-0.2483,0.0566,0.3049,2549.6934,0.1796,-424.192029,-424.180593,-424.179649,-424.231901,38.169,-1965.4780422191,-1976.9658494821,-1988.82074951,-1827.6161974461
gdb_126458,CCc1ncc(=O)on1,4.76188,1.0616,0.87739,3.4762,71.09,-0.2653,-0.1055,0.1598,1269.4069,0.111688,-453.946216,-453.938173,-453.937228,-453.979411,29.108,-1514.705069542,-1522.98944336,-1531.285739849,-1412.150018654
gdb_115072,OCC1CC=CC2NC12,3.095,1.26189,0.98921,1.925,79.95,-0.2246,0.0185,0.2431,1218.4392,0.172864,-403.129209,-403.120862,-403.119918,-403.162182,32.415,-1914.1296082581,-1926.667238078,-1937.929142101,-1778.571976533
gdb_13854,CC(=O)C1CCOC1,4.10016,1.42601,1.20779,1.9492,67.72,-0.2469,-0.0157,0.2312,1031.2574,0.153797,-384.965944,-384.95763,-384.956685,-385.000404,29.208,-1727.798340816,-1738.578945436,-1748.654857449,-1609.038497512
gdb_62581,CC1(C)C2C1C1OCC21,3.18418,1.45292,1.28662,1.7606,81.81,-0.2409,0.0609,0.3017,1083.921,0.182752,-387.023763,-387.015654,-387.01471,-387.055726,32.932,-1996.565465588,-2010.1416228031,-2021.996522831,-1853.9966758061
gdb_52719,CC#CC(C)NCC#N,3.17718,0.64955,0.55646,4.572,86.61,-0.2448,0.0165,0.2612,1961.8841,0.156882,-382.046886,-382.035929,-382.034985,-382.085289,37.003,-1850.54286627,-1860.5541448561,-1871.223052874,-1725.0260060541
gdb_130153,C(c1c(c(n[nH]1)N)O)O,3.20597,1.1853,0.89919,1.0392,68.64,-0.2056,0.0193,0.2249,1242.2132,0.125412,-471.208149,-471.199008,-471.198064,-471.242437,32.923,-1530.123593181,-1538.606887352,-1547.496807355,-1421.260821825
gdb_38496,C1C2N1CC13CC21OC3,3.34273,1.70497,1.59735,1.7599,73.09,-0.2152,0.0454,0.2606,907.1755,0.149747,-401.856684,-401.850096,-401.849152,-401.887195,27.802,-1743.460337947,-1755.3246506101,-1765.400562623,-1619.7287408361
gdb_91503,OC1CC2OC11CCC21,2.62373,1.82727,1.50916,2.245,75.27,-0.2418,0.0492,0.291,953.1578,0.160757,-422.91681,-422.909777,-422.908833,-422.94774,29.93,-1793.1182626621,-1805.5918865641,-1816.260794582,-1663.016194183
gdb_50426,O=CC1OC=NC1C=O,2.2001,1.94802,1.19759,3.4708,62.99,-0.2507,-0.0493,0.2015,984.8091,0.099642,-473.837475,-473.829538,-473.828594,-473.871413,27.42,-1458.740051868,-1466.202388896,-1473.906316889,-1363.3888043
gdb_21926,c1c(ncnn1)CO,5.35925,1.58018,1.2297,4.3854,61.35,-0.2346,-0.0691,0.1656,905.8256,0.096616,-394.779471,-394.772554,-394.77161,-394.811245,24.275,-1301.990813704,-1309.204029659,-1316.315589156,-1214.3045885711
gdb_7865,NC(=O)OC1CC1O,4.17529,1.27224,1.1755,2.8575,58.37,-0.2462,0.0443,0.2905,1038.7633,0.117379,-436.951175,-436.942741,-436.941796,-436.985293,30.144,-1433.593256202,-1441.631646492,-1449.92857049,-1334.111116887
gdb_50214,O=CC1OC2C3OC1C23,3.93147,1.4335,1.27338,3.7834,63.83,-0.2358,-0.0305,0.2054,966.7659,0.112243,-457.709384,-457.702553,-457.701609,-457.741247,26.103,-1526.9659678931,-1536.0115101281,-1544.3084341261,-1423.935265183
gdb_61407,CC(C)(CN(C)C=O)O,2.77372,1.00926,0.90597,4.8868,80.09,-0.2339,0.0368,0.2707,1409.1432,0.190922,-441.514983,-441.503891,-441.502947,-441.551036,40.112,-2019.187792547,-2031.7793881411,-2044.227284174,-1871.935903098
gdb_112142,COC1CC(=O)C(=O)C1,3.37198,1.0578,0.83274,4.4643,70.06,-0.2373,-0.0911,0.1462,1334.7091,0.133961,-458.987746,-458.978942,-458.977998,-459.021902,31.659,-1701.2980082371,-1710.882580703,-1720.365496711,-1586.335221892
gdb_109427,CC1(C)OC(=N)C1CO,2.3665,1.32823,1.05761,3.3378,76.51,-0.2601,0.021,0.281,1226.1424,0.169603,-440.296173,-440.286641,-440.285696,-440.330231,35.809,-1882.2251681711,-1894.018572317,-1905.279848831,-1747.092360039
gdb_102457,COC(CO)C(=O)C=O,1.89054,1.35121,0.92117,1.7249,66.56,-0.2513,-0.1067,0.1446,1283.6314,0.131906,-496.091501,-496.081312,-496.080368,-496.127558,34.517,-1629.7293517691,-1638.4441967611,-1647.9271127691,-1515.7034363611
gdb_129629,c1c(c(on1)N)CCO,2.98264,1.26289,0.95387,4.9531,71.51,-0.2009,0.0213,0.2222,1204.6542,0.136838,-455.140287,-455.131714,-455.13077,-455.173762,31.946,-1636.1437487671,-1645.872648303,-1655.355564311,-1520.393438627
gdb_90329,CC1OC2=NCC3C1C23,2.86852,1.80183,1.70107,3.211,74.87,-0.2459,-0.0217,0.2241,904.2663,0.149408,-401.894961,-401.888103,-401.887159,-401.925816,28.333,-1767.47949994,-1779.174385173,-1789.250297186,-1643.963765925
gdb_36754,C(C#N)N=COCC#N,2.96877,0.80239,0.70235,3.3321,69.77,-0.2947,-0.0211,0.2736,1546.7606,0.09944,-432.870235,-432.861037,-432.860093,-432.906203,30.543,-1455.097989632,-1461.769037811,-1469.472965804,-1360.91641884
gdb_72096,CC12OC3CC1C2CO3,2.85426,1.75048,1.63142,2.1596,73.54,-0.2291,0.0831,0.3121,938.4302,0.161675,-423.03462,-423.027463,-423.026519,-423.065854,29.126,-1867.0450979521,-1879.440910738,-1890.109818756,-1737.133792209
gdb_63561,CC1(C)NC11COC1=N,2.64898,1.44361,1.11946,1.6162,78.06,-0.2506,0.0126,0.2632,1144.6692,0.158518,-419.190053,-419.181097,-419.180153,-419.223329,33.841,-1803.70559451,-1814.9718910961,-1825.640799114,-1674.715471979
gdb_47898,C1C=CC(=O)COCO1,2.74053,1.48561,1.05885,1.5778,71.76,-0.2468,-0.0685,0.1783,1105.0045,0.13694,-458.955046,-458.947085,-458.946141,-458.9883,29.607,-1680.778463937,-1690.89202649,-1700.374942498,-1565.249664474
gdb_49890,O=CC1CC(=O)CC=C1,3.1211,1.11955,0.87231,3.1319,76.0,-0.245,-0.0384,0.2066,1278.5471,0.135237,-421.866303,-421.857935,-421.856991,-421.900513,30.357,-1761.7672855131,-1771.626079412,-1781.10899542,-1647.094408326
gdb_35826,N#CC1OCC2COC12,2.53829,1.75166,1.30818,4.9857,67.14,-0.2734,0.0112,0.2847,977.6124,0.126066,-437.869466,-437.862046,-437.861101,-437.902291,27.299,-1615.147925136,-1624.712417314,-1633.601709808,-1505.983321951
gdb_123028,CCOCCC1OC1C,5.00989,0.54334,0.5205,1.0608,84.68,-0.251,0.0933,0.3443,2211.8353,0.202851,-425.406529,-425.395537,-425.394593,-425.444277,38.239,-2099.736102805,-2113.279629552,-2126.32052159,-1947.170467144
gdb_56480,OC(C#C)C(=O)NC=N,2.85445,1.10097,0.82299,5.0727,71.4,-0.2573,-0.0321,0.2251,1326.5993,0.110493,-453.925769,-453.916423,-453.915479,-453.960704,33.077,-1501.8743930191,-1509.34112261,-1517.638046608,-1400.411207791
gdb_80225,OC1C2CC(=O)C12C=O,2.13365,1.61521,1.19294,3.3321,68.54,-0.2512,-0.0411,0.2101,1053.8203,0.110153,-457.753974,-457.74551,-457.744566,-457.787304,30.515,-1554.9465942031,-1562.9674142411,-1571.2643382391,-1452.836447196
gdb_43725,O=C1CC2(CC=CC2)N1,4.4213,1.0826,1.04631,3.955,77.41,-0.2449,0.013,0.2578,1181.4284,0.148548,-401.986253,-401.978453,-401.977509,-402.018966,30.406,-1824.766051568,-1835.8698233231,-1845.945735336,-1702.4162292751
gdb_55518,NC(=[NH2+])CC(=O)C([O-])=O,1.48793,1.10634,0.78655,0.9173,64.09,-0.1977,-0.0145,0.1832,1471.7898,0.105204,-491.147261,-491.134327,-491.133383,-491.190821,38.814,-1504.1867636841,-1509.401363474,-1517.698287472,-1407.879819909
gdb_22166,CCOCCC(=NO)C,5.38039,0.5214,0.50309,1.1652,84.26,-0.2419,0.0131,0.255,2234.616,0.190461,-441.445849,-441.434422,-441.433477,-441.484006,39.353,-1975.8055853411,-1988.1869654201,-2000.634233944,-1829.8739748281
gdb_22016,Cc1c(=NO)cn[nH]n1,2.52679,1.61708,0.99202,0.4922,77.17,-0.2004,-0.0367,0.1638,1117.6293,0.11316,-450.070358,-450.062165,-450.06122,-450.10312,30.37,-1431.730181981,-1439.91980194,-1448.216098429,-1328.54322953
gdb_128361,CNc1nc(on1)CN,4.77186,0.91837,0.78174,2.3419,71.57,-0.2267,-0.0029,0.2237,1445.727,0.137058,-451.324031,-451.314769,-451.313825,-451.359306,32.17,-1590.569652624,-1599.86557095,-1609.348486958,-1475.588668518
gdb_85604,CC1CC(=N)OCC=C1,2.06502,1.78356,1.15575,2.3649,81.86,-0.2501,0.0107,0.2608,1128.3068,0.172037,-403.158121,-403.149335,-403.148391,-403.192172,32.903,-1932.272148466,-1944.5343018351,-1955.796205858,-1797.3909714431
gdb_32109,CNc1cccc(c1)N,3.58492,1.10151,0.84991,1.4893,90.23,-0.1815,0.0214,0.203,1359.6052,0.161645,-382.134863,-382.126174,-382.12523,-382.167776,33.915,-1905.749225563,-1917.1836945611,-1927.852602579,-1776.787340937
gdb_45653,O=C1NC=C2C3NC3C12,3.36354,1.63482,1.29333,3.2714,71.97,-0.2113,-0.0173,0.1941,948.2355,0.114719,-416.76068,-416.754024,-416.75308,-416.791729,26.564,-1534.955412481,-1544.1107687911,-1552.407692789,-1431.309750951
gdb_13610,COC(=O)C1NC1C,3.41172,1.48076,1.27014,1.5613,66.13,-0.253,0.0075,0.2604,1025.78,0.141256,-401.00513,-400.996426,-400.995482,-401.038821,30.437,-1603.7837371461,-1613.430433003,-1622.91397652,-1490.918713388
gdb_106677,CCC12CC1(C)C(C)O2,2.44786,1.28578,1.07072,1.6054,86.5,-0.2225,0.084,0.3066,1296.7043,0.203552,-388.27203,-388.261961,-388.261017,-388.30663,37.995,-2152.012622577,-2166.1359676401,-2179.176859678,-1997.7276122561
gdb_35639,N#CC1CC=CC=CC1,2.12331,1.60413,1.38326,3.995,83.53,-0.227,-0.0372,0.1897,1054.8678,0.149963,-364.841664,-364.833576,-364.832632,-364.875101,30.423,-1870.71100553,-1881.634682202,-1891.710594215,-1749.071523425
gdb_77217,CC1C(CC1C#N)C=O,3.12475,1.00365,0.88128,3.5756,77.67,-0.2616,-0.0415,0.2201,1329.1646,0.146428,-401.967018,-401.957844,-401.9569,-402.0018,32.714,-1812.6959159531,-1822.9374903421,-1833.013402355,-1691.6444097811
gdb_5182,c1cnc([nH]1)OC=O,8.05652,1.25277,1.08801,4.1565,58.08,-0.23,-0.0153,0.2147,988.9973,0.084993,-414.71371,-414.706937,-414.705993,-414.745694,23.621,-1272.99613285,-1279.411157357,-1285.929720849,-1192.17924874
gdb_70467,OC12CC1OC2CC#C,3.72245,1.01363,0.91518,2.5523,74.35,-0.2356,0.0511,0.2867,1287.7495,0.133155,-421.736751,-421.72798,-421.727035,-421.770355,33.17,-1680.4722395451,-1690.078147317,-1699.560435816,-1565.4190919041
gdb_25635,CC#Cc1ccoc1N,3.68229,0.95687,0.76381,1.5442,85.78,-0.1802,0.0229,0.2031,1455.5661,0.124088,-400.760463,-400.7514,-400.750456,-400.795725,32.377,-1683.4234143721,-1691.957536772,-1700.847456775,-1576.0440742921
gdb_59589,CC(O)C1CN=C(C)O1,2.96367,1.15713,1.02807,2.0333,75.87,-0.245,0.0273,0.2722,1269.001,0.170308,-440.316909,-440.307456,-440.306512,-440.351369,34.769,-1895.2371947951,-1907.080172152,-1918.342076175,-1760.3566452811
gdb_1230,C(C=O)NC(=O)N,8.48513,1.20323,1.10987,4.2342,52.44,-0.2504,-0.0282,0.2221,990.0316,0.100843,-377.817369,-377.809642,-377.808698,-377.85006,26.379,-1241.548519315,-1248.252825471,-1255.365012477,-1156.931440701
gdb_79273,OC1C2C3CC1(C=O)N23,2.64709,1.71311,1.34586,1.3683,68.35,-0.2589,-0.0442,0.2147,963.9147,0.124028,-437.827936,-437.820278,-437.819334,-437.860378,28.834,-1589.0874763661,-1598.5026214021,-1607.392541405,-1479.6825372341
gdb_90629,CC1CC2C1C2(C)C#C,3.43383,1.07762,0.99318,0.9257,90.37,-0.2367,0.0548,0.2915,1308.7109,0.180898,-349.898691,-349.889392,-349.888447,-349.932047,36.355,-2054.757512703,-2067.5875617171,-2079.441834236,-1913.3188666301
gdb_123622,C1C2N1CC1=CON=C21,4.12094,1.56707,1.23912,2.6817,70.36,-0.2442,-0.0171,0.2272,954.7155,0.115819,-416.766948,-416.760828,-416.759884,-416.79737,24.766,-1538.8886388931,-1548.3803400271,-1556.677264025,-1434.84952922
gdb_87305,CC1OC1(CC#N)C#C,2.19384,1.3394,0.95772,5.1638,75.99,-0.2758,0.007,0.2828,1241.1296,0.120894,-400.707772,-400.698308,-400.697364,-400.742514,33.788,-1650.359337653,-1658.641828944,-1667.531748947,-1542.6536928931
gdb_217,c1cncnc1,6.30165,6.09672,3.09875,2.2031,48.47,-0.2531,-0.0415,0.2116,408.2875,0.076933,-264.261826,-264.257646,-264.256702,-264.289179,15.138,-1070.482663316,-1076.747713172,-1082.081539672,-1005.526069181
gdb_16301,CC1CC2NC12C=O,3.64478,1.68284,1.41525,2.6242,70.59,-0.2389,-0.0345,0.2045,927.1478,0.141943,-363.835307,-363.82768,-363.826736,-363.867053,28.587,-1633.894129002,-1644.217279561,-1653.700823078,-1520.064623911
gdb_98672,COC(=O)C1CC(O)C1,3.6063,1.03755,0.92958,3.3281,72.73,-0.245,-0.0003,0.2447,1313.3369,0.158798,-460.185254,-460.176129,-460.175185,-460.219914,33.197,-1824.8934358951,-1836.05368346,-1846.722591478,-1696.8759523141
gdb_121752,CCNCC(=O)OCC,4.80168,0.61513,0.59627,1.7762,80.76,-0.2228,0.0173,0.2401,1998.914,0.192239,-441.518229,-441.507145,-441.506201,-441.556166,38.175,-2021.2246867611,-2033.821302427,-2046.26919846,-1875.155024268
gdb_61903,CC(OCC#C)C(N)=O,2.64338,0.97839,0.917,2.7941,73.93,-0.2373,0.0221,0.2594,1364.7714,0.144545,-439.075608,-439.06532,-439.064376,-439.111738,36.765,-1744.1612655001,-1753.7031673541,-1763.779079367,-1623.6996177881
gdb_59557,CC(C)C1CC2CC1C2,3.06968,1.18147,1.02534,0.0848,92.11,-0.288,0.0864,0.3744,1318.6434,0.231096,-352.357306,-352.348488,-352.347544,-352.39052,35.704,-2341.85731291,-2358.5434047291,-2372.770288777,-2173.587637015
gdb_87187,CC1CC1([NH3+])CC([O-])=O,3.62498,0.94028,0.848,6.4564,75.8,-0.2409,0.0327,0.2736,1408.8819,0.17022,-440.31351,-440.30395,-440.303006,-440.348099,35.681,-1893.1042917041,-1904.8801255981,-1916.142029621,-1758.304690851
gdb_116436,OCC1OCOCC1=O,2.50444,1.41166,0.94838,2.5395,64.54,-0.2455,-0.0401,0.2054,1189.8574,0.135606,-496.099958,-496.091482,-496.090538,-496.133807,30.843,-1635.0361953821,-1644.825963291,-1654.308879299,-1519.624740102
gdb_121900,CN(CCOC)C(=O)N,2.25988,1.24297,0.97649,3.2876,76.23,-0.228,0.0632,0.2912,1312.7299,0.181563,-457.565322,-457.554578,-457.553634,-457.601916,37.876,-1902.171796754,-1914.0925852271,-1925.947485255,-1761.636763641
gdb_70124,CC12CC=CC=CC1N2,2.84194,1.5825,1.21546,1.4296,87.08,-0.2114,-0.0309,0.1805,1086.4633,0.173133,-366.006141,-365.998163,-365.997219,-366.038099,32.128,-1973.5791834091,-1986.3489915591,-1997.610895582,-1837.6406537211
gdb_33616,C#CC12C3C4C3N1CC24,3.58221,1.65448,1.47006,1.7158,78.81,-0.2245,0.017,0.2415,916.5417,0.124986,-363.479968,-363.47341,-363.472466,-363.51065,27.375,-1644.08613018,-1654.1927901341,-1663.082710137,-1534.0888225521
gdb_29234,OC1=COC(=N)N=C1O,3.2106,1.46698,1.00691,4.4172,66.4,-0.2182,-0.0496,0.1685,1069.653,0.089681,-489.910561,-489.90306,-489.902116,-489.942704,28.36,-1355.998003298,-1362.844753997,-1369.955685985,-1265.897751042
gdb_15822,OCCC(=O)C1CO1,3.86375,1.1335,0.94142,1.2842,61.64,-0.2527,-0.0286,0.2241,1202.8026,0.128035,-420.85882,-420.850115,-420.849171,-420.89312,29.888,-1524.243833851,-1533.0013494551,-1541.891896967,-1418.498527207
gdb_107405,CCC12CC(O)CC1O2,3.10097,1.21425,1.09702,2.8249,77.62,-0.2537,0.0828,0.3365,1217.5845,0.182896,-424.235163,-424.226488,-424.225544,-424.268385,34.012,-1992.5450154251,-2005.7653750371,-2017.6202750651,-1850.5102358021
gdb_123019,CCCCOC1CC1O,4.44299,0.59877,0.56684,1.7979,83.67,-0.227,0.0751,0.3021,2055.1128,0.203575,-425.399997,-425.389374,-425.38843,-425.436764,38.384,-2095.6372140171,-2109.412291585,-2122.4531836231,-1942.455992027
gdb_79052,OC1C2C3C4OCC13C24,3.77628,1.59065,1.36883,0.8208,71.2,-0.2442,0.0611,0.3054,939.1909,0.137707,-421.723326,-421.716883,-421.715939,-421.75383,27.002,-1672.04793122,-1683.1146799441,-1692.597595952,-1555.0495056791
gdb_122827,CCCCOC(=O)CC,6.62907,0.50978,0.48181,1.8783,84.34,-0.2641,0.022,0.2861,2367.0444,0.20311,-425.480811,-425.469366,-425.468422,-425.519699,39.037,-2146.3487263431,-2159.607991513,-2172.648883551,-1994.498450942
gdb_106364,CCC12CC(C1)C(C)=C2,3.12703,1.17886,1.03796,0.1691,91.74,-0.2107,0.0254,0.2361,1304.502,0.205962,-351.139656,-351.130661,-351.129716,-351.172996,35.51,-2205.622598974,-2220.4205162121,-2233.460780741,-2050.8029509851
gdb_110204,CCC1C2(C)CC1(O)C2,2.03843,1.50359,1.03583,1.2551,86.46,-0.2529,0.0811,0.334,1277.0461,0.204575,-388.254968,-388.245265,-388.244321,-388.289065,37.661,-2141.3060640191,-2155.6590773761,-2168.699969414,-1986.7054166711
gdb_35508,C#CC1CC2COC1C2,3.11549,1.44669,1.34598,2.0408,79.88,-0.2381,0.0531,0.2912,1034.5214,0.161425,-385.868079,-385.860631,-385.859687,-385.899868,30.221,-1899.2149743461,-1911.4288095221,-1922.09771754,-1769.9079597701
gdb_111350,OCC1C2NC2C11CO1,2.52045,1.40981,1.06457,2.6397,71.49,-0.2399,0.0622,0.3022,1148.9435,0.147102,-438.998483,-438.990116,-438.989171,-439.031736,31.627,-1695.7646338751,-1706.5119805181,-1716.587265022,-1573.4976427701
gdb_84398,CC1C=CC(C)C2OC12,2.94098,1.41732,1.12678,1.6315,84.18,-0.2424,0.0232,0.2656,1171.9757,0.183145,-387.096403,-387.087837,-387.086893,-387.129392,33.472,-2042.1477193481,-2055.4371049501,-2067.292004978,-1900.2227538001
gdb_20207,C1CC2CCC3C1C23,3.06777,2.58043,2.0372,0.1607,76.02,-0.2581,0.0797,0.3379,783.7186,0.181888,-311.885715,-311.879546,-311.878602,-311.915745,26.168,-1950.463006867,-1964.3679787981,-1975.63051033,-1816.0643842651
gdb_127388,CN1CC1C1=NOC=C1,3.84971,1.12442,1.07684,2.1014,75.33,-0.2317,-0.0189,0.2127,1168.7406,0.136709,-417.966268,-417.95844,-417.957496,-417.999312,29.235,-1663.621112859,-1673.818134109,-1683.301050117,-1547.856370012
gdb_64675,CC1(CC#N)CC(=O)N1,3.2896,1.03428,0.94276,3.3767,73.27,-0.2617,0.0152,0.2768,1262.1941,0.134939,-418.053307,-418.044358,-418.043414,-418.087482,32.858,-1718.2388687101,-1727.7324523711,-1737.215368379,-1603.1838385421
gdb_94247,CC1CNC1(C=O)C#N,2.03275,1.62942,1.17679,4.7449,73.21,-0.26,-0.0528,0.2072,1104.6482,0.134632,-418.001165,-417.991969,-417.991025,-418.035787,32.601,-1685.5192944321,-1694.85788337,-1704.340799378,-1570.7447607871
gdb_106987,CCC12CC1N(C)C2=O,3.03061,1.27105,1.0155,3.3602,80.69,-0.2303,0.0162,0.2465,1247.7261,0.170035,-403.150254,-403.140837,-403.139892,-403.184642,34.305,-1927.3355351631,-1939.201730353,-1950.463006867,-1792.6658286731
gdb_106963,CC1(O)CC2(CO)OC12,3.59283,1.04667,0.98539,1.6532,71.59,-0.2588,0.0677,0.3265,1270.1923,0.156451,-460.120247,-460.110885,-460.109941,-460.154199,35.416,-1784.1009583321,-1795.1124862641,-1805.7813942821,-1655.639198379
gdb_34097,N#CC12CC3C(CN1)C23,3.35047,1.5434,1.31534,4.6229,75.6,-0.2356,0.0247,0.2604,983.1325,0.138972,-380.850047,-380.843114,-380.84217,-380.88121,27.995,-1727.3672421331,-1738.1265114471,-1747.609427455,-1610.678178529
gdb_5024,Cc1cocnc1=O,3.3985,2.33434,1.39565,4.5175,61.61,-0.253,-0.044,0.2089,822.5041,0.096539,-398.652087,-398.645376,-398.644432,-398.68313,24.438,-1382.9313170871,-1390.274427405,-1397.385986902,-1295.146573041
gdb_4925,CNc1coc(n1)O,6.91221,1.29348,1.1009,2.1537,60.05,-0.1902,0.0384,0.2286,1024.1983,0.107847,-415.884014,-415.876507,-415.875563,-415.915725,27.423,-1379.520805672,-1387.252344061,-1394.956899563,-1285.161649833
gdb_88051,OC1CC11NCC1C#N,2.42127,1.35756,1.09657,5.1497,73.37,-0.2276,0.0253,0.2529,1147.6251,0.13568,-417.965303,-417.956662,-417.955717,-417.999066,31.928,-1663.015566674,-1672.7024231071,-1682.184711606,-1547.702002798
gdb_21986,c1nc(no1)N(=O)=O,5.73016,1.75214,1.34184,4.1545,47.46,-0.3151,-0.1119,0.2032,786.8821,0.048901,-466.548854,-466.543002,-466.542058,-466.580205,19.672,-884.610104953,-888.936151999,-893.675727476,-822.888319713
gdb_117092,CN=C(C(=O)COC)N,3.1641,0.86328,0.68735,2.3954,77.28,-0.2414,-0.0508,0.1906,1643.814,0.156075,-456.349961,-456.339215,-456.338271,-456.386425,37.029,-1767.3734509191,-1777.515878886,-1788.184786904,-1640.127803408
gdb_51954,O=CCNC(=O)C1CO1,3.72389,0.80008,0.71087,3.3358,67.8,-0.2548,-0.035,0.2198,1534.9812,0.122181,-475.03181,-475.022653,-475.021709,-475.067523,31.307,-1580.3443934691,-1588.818275005,-1597.708195008,-1472.736012604
gdb_2386,[NH3+]C1CC1C([O-])=O,4.74856,2.17547,1.74151,6.4106,54.14,-0.2475,0.0259,0.2734,721.2983,0.114969,-361.734668,-361.728151,-361.727206,-361.765081,24.43,-1338.2570688501,-1346.6098411491,-1354.314396651,-1245.8331507671
gdb_55584,CC(=O)CC(=N)NC=O,3.64064,0.91197,0.76603,4.263,72.48,-0.2505,-0.0414,0.2091,1455.4238,0.134528,-455.203122,-455.193655,-455.192711,-455.238622,33.039,-1675.5732767821,-1684.741183272,-1694.22409928,-1561.093672367
gdb_112080,OCC1N=COC1C=O,2.46918,1.41944,1.0402,2.1732,65.62,-0.2575,-0.0425,0.215,1128.6018,0.124016,-475.028656,-475.020292,-475.019347,-475.062645,29.64,-1578.3652300831,-1587.336726256,-1596.22601875,-1469.675023702
gdb_64690,CC1(CC#N)OC1C#N,5.04256,0.8722,0.82483,3.2718,70.96,-0.3138,-0.0216,0.2922,1337.144,0.110589,-416.813972,-416.804954,-416.804009,-416.848273,31.648,-1568.396622109,-1576.0698021611,-1584.3660986501,-1466.7916198471
gdb_80935,OC1C2CC1(O)C21CN1,2.83664,1.44201,1.28806,3.3195,72.54,-0.2353,0.0674,0.3027,1047.9122,0.147309,-438.991693,-438.983504,-438.98256,-439.023826,32.49,-1691.5038477651,-1702.3628910101,-1712.438803023,-1568.5340465801
gdb_18860,NC1C2C3C1N=CN23,4.47137,2.22691,1.86971,1.8,63.41,-0.2272,-0.0097,0.2175,724.4876,0.121893,-358.783904,-358.777983,-358.777039,-358.813554,24.076,-1441.10579395,-1450.721741866,-1459.019293373,-1338.971801601
gdb_106801,CC12CCCC1(CO)N2,2.37702,1.47292,1.07584,2.8009,82.5,-0.2247,0.0673,0.292,1209.6956,0.194869,-404.342529,-404.3333,-404.332355,-404.376131,35.706,-2047.6472082241,-2061.4084805941,-2073.855749118,-1899.1133178881
gdb_66224,CC1(CC1)COCC#C,4.13796,0.70174,0.67997,1.1165,86.26,-0.2549,0.0336,0.2885,1737.7664,0.179194,-387.031411,-387.021086,-387.020142,-387.067532,37.497,-2001.36465442,-2013.5502516911,-2025.405151719,-1861.40504706
gdb_93788,CC1CCC(N)C(=O)O1,2.41876,1.45465,1.05496,3.9058,75.6,-0.2439,0.012,0.2559,1197.7961,0.172223,-440.329704,-440.320777,-440.319833,-440.363569,33.789,-1903.2661724501,-1915.4392195411,-1926.7011235641,-1768.012255081
gdb_16812,CC1CC(=O)C2CN12,3.75646,1.87798,1.42547,2.5212,68.13,-0.2399,-0.0218,0.2182,889.3832,0.142965,-363.867959,-363.860858,-363.859913,-363.899074,27.648,-1654.38355287,-1665.0367731631,-1674.519689171,-1540.1580896
gdb_17033,OC1C2OC1C2C#N,4.49353,1.60545,1.35795,2.6902,58.39,-0.2821,0.0057,0.2878,863.9053,0.095619,-398.532688,-398.526238,-398.525294,-398.563349,24.623,-1308.0073699961,-1315.514260163,-1322.62581966,-1219.982917512
gdb_74015,CC1=C2COC2C(=O)N1,2.23793,1.90935,1.10648,4.5507,73.36,-0.2172,-0.0262,0.191,1064.7385,0.124727,-437.876605,-437.868782,-437.867838,-437.908996,29.259,-1619.6277118871,-1628.9393179381,-1637.8292379411,-1510.190769796
gdb_130821,c1c(cn[nH]1)C(=O)C=O,3.28058,1.30583,0.93404,2.9523,67.2,-0.251,-0.096,0.1551,1135.3812,0.090424,-452.783514,-452.776031,-452.775087,-452.816319,26.412,-1412.9507201381,-1419.809393508,-1426.920325496,-1323.5219025121
gdb_43481,N=C1NC(=O)C2CNC12,2.37889,1.91442,1.17715,1.3972,71.46,-0.2409,-0.0095,0.2315,1013.0865,0.127778,-434.09378,-434.086623,-434.085679,-434.125576,27.742,-1595.031869123,-1604.760768659,-1613.650688662,-1484.861369011
gdb_45693,O=C1CN=C2NCC2O1,3.64815,1.47611,1.12201,3.981,67.08,-0.247,-0.0019,0.2451,1024.2053,0.114933,-453.959235,-453.952264,-453.95132,-453.990806,26.739,-1522.874609213,-1531.831672679,-1540.128596677,-1419.3004837091
gdb_62717,CC1(C)C2C=CC(=O)N12,2.71683,1.56654,1.32658,4.3411,78.54,-0.2446,-0.0495,0.1951,1036.5729,0.147272,-401.969702,-401.961531,-401.960587,-402.001974,31.672,-1814.3801501091,-1825.2511160251,-1835.327028038,-1691.7535963471
gdb_69426,OC12CC1N(CC#N)C2,4.70645,0.92808,0.84214,3.516,73.33,-0.231,0.0219,0.2529,1329.0524,0.1352,-417.958636,-417.950238,-417.949294,-417.991997,31.543,-1658.8319641711,-1668.671305291,-1678.154221299,-1543.266141677
gdb_6140,CC1(CC(C1)C#C)C,4.62191,1.18345,1.124,0.9121,81.86,-0.2525,0.0525,0.305,1152.0797,0.175023,-311.837157,-311.828267,-311.827323,-311.870098,34.182,-1919.992424845,-1932.189944787,-1943.452476319,-1787.420480942
gdb_108885,CCC1=NC(CO1)C#C,3.17004,1.0584,0.85917,1.262,79.35,-0.2514,0.0204,0.2718,1373.0135,0.14656,-401.938006,-401.928746,-401.927802,-401.973388,33.04,-1794.490624845,-1804.67823346,-1814.754145473,-1673.815624073
gdb_107969,CCC12CC3N1CC23O,2.69985,1.39282,1.34348,1.4429,79.37,-0.24,0.0743,0.3142,1098.7666,0.170202,-403.06197,-403.053424,-403.052479,-403.094899,33.283,-1871.936530607,-1884.3492861361,-1895.61056265,-1736.3512884861
gdb_24171,C(C1CO1)N1C=CN=C1,5.09897,0.9701,0.86163,5.2053,74.09,-0.2209,0.0299,0.2508,1313.9999,0.137747,-418.011726,-418.003887,-418.002943,-418.045853,28.44,-1692.1464169811,-1702.336535632,-1711.81945164,-1577.0612663811
gdb_88363,CC(C)(C#N)C1CC1O,2.18667,1.38456,1.13102,5.0792,79.14,-0.2699,0.0452,0.3151,1192.1462,0.168949,-403.145788,-403.135832,-403.134888,-403.180409,37.199,-1924.533079969,-1936.0610478081,-1947.322951831,-1790.009583076
gdb_119568,CCCC12CC1OC2C,2.90889,0.98436,0.84971,1.8143,85.81,-0.2265,0.0756,0.3021,1490.0382,0.204329,-388.260956,-388.251145,-388.250201,-388.295897,36.834,-2145.0635879111,-2159.3488302961,-2172.389722334,-1990.9925581591
gdb_128428,C[NH2+]CC1=NOC=C1[O-],3.5605,1.09489,0.86452,3.6389,71.75,-0.2213,-0.0047,0.2166,1308.4052,0.137155,-455.124042,-455.115775,-455.114831,-455.157243,30.624,-1625.949865062,-1635.870782352,-1645.35369836,-1510.027617456
gdb_65033,CC1(CN1)C1(O)COC1,2.51904,1.42388,1.2585,2.0841,74.01,-0.2449,0.064,0.3089,1108.4487,0.169573,-440.231147,-440.221881,-440.220937,-440.265355,34.809,-1841.4207679371,-1853.381089477,-1864.6429935,-1706.382086155
gdb_61191,NC(C#N)C(O)CC#N,3.72266,0.8319,0.78656,5.1434,70.26,-0.2927,0.0008,0.2935,1429.476,0.123838,-434.078832,-434.06911,-434.068165,-434.114135,33.918,-1585.651864591,-1593.771203542,-1602.660496036,-1477.682038542
gdb_85737,CC1CC(C#C)C2NC12,3.29511,1.18409,1.01225,1.8968,84.8,-0.2346,0.0598,0.2944,1240.3201,0.171582,-365.971243,-365.962675,-365.961731,-366.004208,33.665,-1951.6803743271,-1964.0799521671,-1975.34185619,-1816.3737462021
gdb_85811,CC1C(O)CC1(C)C#N,2.60868,1.2376,1.12864,4.3284,79.48,-0.2748,0.0346,0.3094,1189.1046,0.169587,-403.159867,-403.150166,-403.149222,-403.193818,36.372,-1933.3677791801,-1945.0557618141,-1956.317665837,-1798.4238512571
gdb_58708,CC(O)C1(CNC1)C#N,1.98495,1.50597,1.2243,2.5084,75.39,-0.2449,0.0212,0.2661,1138.3932,0.159057,-419.195511,-419.186141,-419.185197,-419.229486,34.662,-1807.1305386321,-1818.137046492,-1828.80595451,-1678.579044892
gdb_78915,OC1C2C3C2C2OC3C12,3.42362,1.78411,1.58396,1.2094,68.4,-0.2387,0.0659,0.3045,869.8059,0.139064,-421.790022,-421.783899,-421.782954,-421.820261,26.183,-1713.9002714841,-1725.1678230881,-1734.650111587,-1596.735556058
gdb_25013,N=C1NC(=CO1)C1CC1,4.21159,1.0568,0.90554,3.9082,77.53,-0.1865,0.0319,0.2183,1279.5155,0.136913,-418.018357,-418.010153,-418.009209,-418.051686,30.851,-1696.30742916,-1706.268507026,-1715.751423034,-1580.721526378
gdb_112042,COC1C=CCC1(C)C,2.21546,1.45159,1.11272,1.0291,87.21,-0.2412,0.0209,0.2621,1241.4037,0.204499,-388.297881,-388.288057,-388.287113,-388.332123,37.454,-2168.2343577361,-2182.5114425041,-2195.552334542,-2013.7246991931
gdb_44976,N=C1CC2CC2(O1)C#N,3.39007,1.31897,1.09827,3.4591,71.98,-0.272,0.0008,0.2728,1081.9489,0.113556,-416.822853,-416.81544,-416.814496,-416.855018,28.253,-1573.969529538,-1582.6498615351,-1590.946785533,-1471.024168052
gdb_75051,CC1=CCC(=O)C(=O)C1,2.81536,1.33024,0.95624,4.4935,75.56,-0.2364,-0.0759,0.1605,1213.8813,0.134463,-421.870938,-421.862277,-421.861333,-421.905198,31.532,-1764.6757897281,-1774.3507234901,-1783.8336394981,-1650.034287991
gdb_74996,CC1=CC2OCC2CC1,3.31946,1.27847,1.01373,2.1685,84.88,-0.2372,0.0174,0.2545,1231.3721,0.184401,-387.09479,-387.086619,-387.085674,-387.127528,31.926,-2041.135547331,-2054.672798988,-2066.527071507,-1899.053077024
gdb_9754,CC1(CO)OCC=C1,3.40772,1.69593,1.54341,2.5514,69.13,-0.2349,0.0096,0.2445,913.9491,0.153274,-384.943735,-384.935663,-384.934718,-384.976027,30.453,-1713.861993435,-1724.794455233,-1734.870367246,-1593.741710619
gdb_114289,CCC1CN2C(C#C)C12,2.30621,1.40025,1.05983,1.5797,84.52,-0.2296,0.0304,0.26,1220.8487,0.170113,-365.932039,-365.923058,-365.922113,-365.965703,34.303,-1927.079511491,-1939.2199281141,-1950.481204628,-1792.2115121571
gdb_99935,CCC(C)(O)C#CC#C,3.70638,0.71079,0.68098,1.0889,94.83,-0.246,-0.0204,0.2255,1723.539,0.154945,-385.842129,-385.831404,-385.830459,-385.877714,39.317,-1882.9311157961,-1893.0886039791,-1903.756884488,-1756.0061253841
gdb_64789,CC1(CC1)CC#CC=O,4.46274,0.63724,0.62057,3.9716,87.54,-0.2629,-0.0575,0.2054,1826.1967,0.156524,-385.861507,-385.85149,-385.850545,-385.898286,35.177,-1895.0909851981,-1905.6927497531,-1916.361030262,-1768.9152405321
gdb_28580,CC1=NC=C(O1)C1CN1,3.92145,1.11769,0.93332,1.6354,77.35,-0.2212,-0.0013,0.2199,1257.8642,0.137281,-418.022496,-418.01435,-418.013406,-418.055963,29.595,-1698.904688911,-1708.902162299,-1718.385078307,-1583.405382371
gdb_64385,CC1(C)COCC1C#N,2.194,1.53232,1.14343,3.0717,78.35,-0.2721,0.027,0.2991,1148.0356,0.171177,-403.174913,-403.165839,-403.164895,-403.209057,34.158,-1942.8092795941,-1954.890710371,-1966.152614394,-1807.986460908
gdb_77319,CC1C(COC1=N)C#N,2.9694,1.2778,0.942,2.0609,74.18,-0.2779,0.0046,0.2825,1201.5182,0.137095,-418.048484,-418.040045,-418.039101,-418.08183,30.943,-1715.212392803,-1725.026006054,-1734.5089220621,-1599.6371576741
gdb_53686,CC#CC[NH2+]CC([O-])=O,5.36143,0.56488,0.54074,5.6901,78.08,-0.2497,0.0164,0.2661,2019.8151,0.146065,-439.087037,-439.076758,-439.075814,-439.125331,34.674,-1751.3330658611,-1760.8806152961,-1770.956527309,-1632.229347625
gdb_117074,COCC(=O)C(=O)OC,4.71252,0.76472,0.6662,2.1123,67.85,-0.2536,-0.0719,0.1817,1663.4997,0.131771,-496.118029,-496.107592,-496.106648,-496.155069,34.167,-1646.3759105211,-1654.935133281,-1664.418049289,-1532.9668364601
gdb_112825,COC1CC(O)C1OC,2.42639,1.26099,1.07113,1.949,76.08,-0.2351,0.0673,0.3024,1261.6509,0.180386,-461.320379,-461.310395,-461.309451,-461.355255,36.245,-1909.3429696061,-1921.741292428,-1933.596192456,-1768.090066197
gdb_2159,CC1COCC1=O,3.66433,2.93351,1.74432,1.7816,56.75,-0.2424,-0.0247,0.2177,714.6572,0.125,-345.678211,-345.671405,-345.670461,-345.709025,24.636,-1451.433964581,-1460.494567032,-1468.792746048,-1352.88430364
gdb_6535,CCC1(C)OC1(C)C,3.07057,1.57859,1.25743,1.6925,78.52,-0.252,0.0823,0.3342,1098.5945,0.196757,-350.208686,-350.198497,-350.197553,-350.243154,37.352,-2016.111743429,-2029.270607159,-2041.719130701,-1870.871020325
gdb_40589,C1CC1N1C2C3NC2C13,5.63506,1.04827,1.02843,1.3509,80.58,-0.2175,0.0704,0.2879,1215.8691,0.160281,-381.925392,-381.918213,-381.917269,-381.957251,29.06,-1774.304287824,-1786.686295412,-1797.35520343,-1644.681008712
gdb_37459,C1C2C3COC4C3C4N12,2.84095,2.10489,1.83253,1.7776,72.49,-0.2159,0.0764,0.2922,837.3048,0.151584,-401.895694,-401.889691,-401.888747,-401.92569,26.021,-1767.9394640371,-1780.1708694651,-1790.246781478,-1643.884699791
gdb_130859,c1c(onc1C#N)C=O,7.55097,0.88499,0.79215,3.6801,68.06,-0.2971,-0.1113,0.1858,1286.5095,0.065706,-451.548634,-451.541403,-451.540458,-451.580939,25.099,-1265.904026132,-1271.1437262821,-1277.0680387511,-1189.532415778
gdb_18771,CC12C3C1C1C3OC21,4.02097,2.4115,2.09812,1.7497,66.43,-0.2401,0.085,0.3251,714.3088,0.131398,-346.52198,-346.516042,-346.515098,-346.551656,24.459,-1586.225407817,-1596.7204958421,-1605.611043354,-1478.090546901
gdb_2450,O=C1CC2CC2C1,5.38713,2.4384,2.01258,2.8244,59.9,-0.2394,-0.016,0.2233,665.3529,0.126401,-308.540795,-308.53491,-308.533966,-308.570503,22.989,-1501.8800406,-1511.519206349,-1519.817385365,-1402.892378377
gdb_12806,CC12CC1OCC=C2,3.39478,2.09713,1.60742,1.2966,73.31,-0.2317,0.0151,0.2468,860.415,0.154509,-347.793217,-347.78595,-347.785006,-347.824257,28.614,-1756.0864465361,-1767.5246805881,-1777.60122011,-1635.436546124
gdb_8582,OC1CC2CC(C1)O2,3.48722,2.05151,1.85058,1.7017,66.2,-0.2351,0.0709,0.306,799.9323,0.156351,-384.929734,-384.923098,-384.922154,-384.960118,27.106,-1705.0762399261,-1716.909804648,-1726.98634417,-1583.758669938
gdb_92288,CC1CC2OC=NCC12,2.53377,1.68923,1.33943,2.1731,77.72,-0.2462,0.0243,0.2705,1038.5175,0.173355,-403.15272,-403.144825,-403.143881,-403.185589,30.713,-1928.8829723571,-1941.7042362451,-1952.966140268,-1793.260079696
gdb_33619,C#CC12C3OC1C1C3N21,3.5923,1.66849,1.45548,0.2926,71.14,-0.2521,0.0044,0.2565,889.5072,0.10104,-399.410588,-399.404272,-399.403327,-399.441192,25.729,-1464.2163229111,-1472.697107046,-1480.40040753,-1367.285007681
gdb_125367,Cc1c[nH]c2n1cnn2,3.33871,1.74435,1.15398,6.346,72.59,-0.2081,0.0103,0.2184,995.6512,0.115375,-413.016757,-413.009521,-413.008577,-413.048272,27.46,-1534.770924835,-1543.561698416,-1551.858622414,-1431.057492333
gdb_81553,OC1C2NC1C21COC1,4.25621,1.18582,1.05001,1.0699,71.42,-0.2519,0.0593,0.3112,1137.3808,0.148651,-438.979138,-438.971645,-438.9707,-439.01136,29.314,-1683.62547227,-1694.9212617791,-1704.996546283,-1560.711519386
gdb_33520,C#CC1(CN=CN1)C#N,2.23671,1.64916,1.21714,3.8445,72.6,-0.2547,-0.0124,0.2423,1028.5736,0.101033,-395.703774,-395.695696,-395.694752,-395.736573,29.76,-1487.318066746,-1494.6925525141,-1502.396480507,-1391.4039436051
gdb_14275,C1C2CC1OCOC2,2.96432,2.62478,1.87413,1.9741,66.6,-0.25,0.0785,0.3285,774.8023,0.157073,-384.923139,-384.916898,-384.915954,-384.953095,25.814,-1700.9378180711,-1713.0192488481,-1723.09578837,-1579.3516742311
gdb_56267,C1CC1OCCC(=O)N,5.56973,0.59427,0.56641,2.5872,76.94,-0.2429,0.0314,0.2744,1955.5988,0.168934,-440.295329,-440.284975,-440.284031,-440.332908,36.143,-1881.695550575,-1892.973142323,-1904.235046346,-1748.772201632
gdb_116235,CN=C1OCCC1CO,1.84724,1.7148,0.93338,3.6002,78.2,-0.2477,0.0189,0.2666,1270.976,0.171818,-440.306602,-440.297414,-440.29647,-440.34134,33.231,-1888.769459532,-1900.778726774,-1912.040630797,-1754.06335752
gdb_20745,CC1=NNN=CC1=N,3.37377,2.3451,1.39521,1.8048,69.97,-0.2208,-0.0408,0.18,836.3972,0.109257,-374.891074,-374.884171,-374.883227,-374.922115,25.802,-1359.751762136,-1367.862315961,-1375.566871463,-1264.8680087731
gdb_104923,COC1(CC1(C)O)C#N,2.09936,1.57135,1.07385,3.7462,74.03,-0.2633,0.0193,0.2826,1168.578,0.14409,-439.071313,-439.061336,-439.060392,-439.105766,36.176,-1741.466114345,-1751.2031714981,-1761.279083511,-1619.9521340401
gdb_29972,Cn1cc(nc1)NC=N,3.78289,1.09635,0.85458,1.1872,80.0,-0.1883,0.0262,0.2145,1318.0091,0.138383,-414.231635,-414.223103,-414.222159,-414.265294,30.978,-1669.266183823,-1679.020811228,-1688.503727236,-1553.527168845
gdb_56743,CC(C#N)C12CC(C1)C2,2.81156,1.31433,1.08057,3.9011,83.1,-0.2999,0.0375,0.3375,1183.5506,0.171791,-365.986213,-365.977735,-365.976791,-366.019646,32.452,-1961.074184057,-1973.530237707,-1984.79214173,-1826.061230144
gdb_120852,CCOC1CC1CCO,2.89729,0.70058,0.60724,1.9642,83.94,-0.2415,0.0822,0.3237,1915.0717,0.203452,-425.399642,-425.388748,-425.387804,-425.436834,38.615,-2095.414448322,-2109.0194709511,-2122.060362989,-1942.4999176571
gdb_43414,O=C1C=CCOC2CC12,2.50809,1.75549,1.23069,3.6694,75.42,-0.239,-0.049,0.19,1019.706,0.137379,-421.824293,-421.81697,-421.816026,-421.85604,28.88,-1735.4056324231,-1745.9201732271,-1755.4030892351,-1619.1872005691
gdb_50767,O=CC1COCCCO1,3.11017,1.17952,0.92108,3.0695,72.4,-0.2461,-0.0312,0.215,1261.5223,0.15901,-460.15878,-460.150132,-460.149187,-460.192618,31.699,-1808.2807626291,-1819.740331987,-1830.408612496,-1679.74746665
gdb_48520,O=CC12C3CN(C13)C2=O,2.9855,1.66517,1.23585,5.558,67.39,-0.2519,-0.0437,0.2082,966.5221,0.10032,-436.634578,-436.627423,-436.626479,-436.666555,26.518,-1468.096211058,-1476.049887633,-1483.753815626,-1371.7704420131
gdb_60421,CC(C)CCCC(=O)N,4.26796,0.56339,0.5128,3.3615,87.01,-0.2427,0.0361,0.2788,2189.2787,0.215054,-405.602269,-405.590499,-405.589555,-405.64121,41.398,-2210.2937759701,-2224.2376534591,-2237.871541502,-2051.7391944131
gdb_120127,OCCC1C2CC(=O)C12,2.81005,1.00873,0.87591,3.0846,76.11,-0.2395,-0.0102,0.2293,1371.7645,0.158485,-423.008293,-422.999386,-422.998441,-423.042823,32.887,-1850.5246685091,-1861.8223405451,-1872.490621054,-1722.6816324301
gdb_69588,OC12CC1C1(CO1)C=C2,3.63668,1.31997,1.18972,1.5046,74.21,-0.2328,-0.0022,0.2306,1064.1369,0.135437,-421.790201,-421.78258,-421.781636,-421.821935,30.528,-1714.0125955951,-1724.3401387171,-1733.823054725,-1597.786006124
gdb_73039,CC12CCC1C2CC#N,3.20456,1.03692,0.92229,4.4049,83.79,-0.2603,0.0418,0.302,1335.3912,0.171204,-366.006645,-365.997765,-365.996821,-366.040634,33.472,-1973.8954479451,-1986.0992429771,-1997.361147,-1839.2313890361
gdb_25251,c1coc2c1CCC2=O,3.08396,1.68853,1.10594,4.3359,74.85,-0.2402,-0.0457,0.1945,1026.0043,0.115205,-420.685275,-420.678524,-420.67758,-420.716716,25.97,-1648.5132061751,-1657.6095766391,-1665.906500637,-1545.4737183391
gdb_109250,OCC1=CCN2CC1C2,3.52681,1.21224,1.05065,2.5364,80.27,-0.2067,0.0266,0.2333,1192.4134,0.172912,-403.109952,-403.101972,-403.101027,-403.142495,31.378,-1902.0456674451,-1914.8135930681,-1926.074869582,-1766.21820685
gdb_27926,Cc1cc(c([nH]1)C)C=O,2.40881,1.31793,0.861,5.805,85.37,-0.2107,-0.021,0.1897,1328.3574,0.14711,-402.02012,-402.010804,-402.00986,-402.054664,33.273,-1846.0178988711,-1856.1703669821,-1866.246278995,-1724.8170455571
gdb_129472,c1c(n[nH]n1)CC(=O)N,4.40781,1.0012,0.87573,3.5706,66.92,-0.24,-0.0208,0.2192,1257.5922,0.115139,-450.167365,-450.159301,-450.158357,-450.201536,28.938,-1492.602947544,-1500.8735161641,-1509.170440162,-1390.300155274
gdb_128424,CNCc1noc(=O)o1,4.81851,0.86392,0.76878,4.8658,64.47,-0.2527,-0.0233,0.2294,1445.1487,0.112231,-491.084945,-491.076601,-491.075657,-491.119197,28.968,-1465.08291284,-1473.17777894,-1481.474702938,-1362.935115293
gdb_51491,O=CNC1C=CC2CC12,3.92901,1.06068,0.95509,3.7861,79.09,-0.2345,0.0047,0.2392,1249.8645,0.149282,-401.968201,-401.96025,-401.959306,-402.001814,30.15,-1813.4382591,-1824.447276996,-1834.523189009,-1691.653194907
gdb_101318,CC(CO)C1NC1CO,2.68614,0.85228,0.72447,3.2207,78.67,-0.2497,0.0644,0.3141,1618.9588,0.193091,-441.447535,-441.436904,-441.435959,-441.484155,38.34,-1976.8635655151,-1989.744442758,-2002.191711282,-1829.967473669
gdb_126147,CCC(C)C1=NC=NN1,3.73795,1.00618,0.84501,3.1337,80.26,-0.2529,0.0167,0.2696,1401.8815,0.172735,-399.369489,-399.360397,-399.359453,-399.40442,33.139,-1904.032360939,-1916.101869045,-1927.363773068,-1769.3432016701
gdb_107486,CCC12OC1CC21CO1,2.08792,1.77715,1.23329,0.3777,75.12,-0.249,0.0762,0.3251,1092.209,0.157549,-422.968546,-422.959996,-422.959051,-423.001716,32.528,-1825.5830682861,-1837.104761035,-1847.773041544,-1696.886619967
gdb_47321,C1C(=O)CNC(=O)CN1,2.969,1.31573,0.99087,3.0042,69.34,-0.2259,-0.0337,0.1921,1158.1212,0.137613,-455.175802,-455.167512,-455.166567,-455.209303,30.699,-1658.429730902,-1668.336215485,-1677.818503984,-1542.695735996
gdb_93442,CC1COC(=N)CC1=O,2.83877,1.36771,0.98386,3.4725,73.91,-0.2535,-0.0294,0.2241,1190.0811,0.147664,-439.127355,-439.118837,-439.117893,-439.160974,31.787,-1776.6329737231,-1787.285566507,-1797.36147852,-1654.595650912
gdb_41258,C1C2CC34COC3C1N24,3.4587,1.89396,1.50322,2.6316,74.19,-0.2282,0.0655,0.2938,896.3371,0.150379,-401.860001,-401.853724,-401.85278,-401.890276,26.47,-1745.5417853001,-1757.6012532621,-1767.677165275,-1621.662096065
gdb_35172,C#CC1OC11C2CC1O2,3.91301,1.20511,1.08522,3.051,72.43,-0.2469,0.0078,0.2547,1106.1821,0.110325,-420.480776,-420.473284,-420.47234,-420.512856,29.019,-1520.1882431841,-1528.819629479,-1537.116553477,-1417.549733599
gdb_69803,OC12CC1C1OC1C2=O,2.66706,1.95207,1.32469,2.1818,64.48,-0.2453,-0.0513,0.194,923.6904,0.112179,-457.739686,-457.732489,-457.731545,-457.771123,28.347,-1545.9807456111,-1554.796619552,-1563.09354355,-1442.6827240671
gdb_121397,CCCC1COCOC1,4.08494,0.7862,0.69364,1.9475,82.03,-0.2554,0.0813,0.3367,1687.8997,0.207042,-425.435329,-425.425972,-425.425028,-425.470011,34.967,-2117.8083620051,-2132.3778659671,-2145.418758005,-1963.3187837501
gdb_44628,N=C1OC2C3CCC3C12,2.98097,1.6613,1.50808,2.6161,75.28,-0.2592,0.0227,0.2819,949.9357,0.149888,-401.910859,-401.903966,-401.903022,-401.942247,27.95,-1777.455638022,-1789.12856044,-1799.204472453,-1654.274366304
gdb_66712,CC12C3C4N3C1C24C#C,2.87732,1.68246,1.27426,1.7997,80.46,-0.2091,0.0222,0.2313,999.984,0.122401,-363.460981,-363.453275,-363.45233,-363.492905,30.18,-1632.171616797,-1641.5578964191,-1650.447188913,-1522.9536753471
gdb_47533,N=C1CC2CC2CCO1,2.66088,1.52989,1.07493,3.0646,80.27,-0.2514,0.021,0.2724,1144.3788,0.173643,-403.149601,-403.141699,-403.140755,-403.182088,31.238,-1926.9257717861,-1939.7426431111,-1951.004547134,-1791.0631706871
gdb_29979,CC1C=CC2=C1N=CO2,3.24123,1.65252,1.16008,1.5081,76.96,-0.2071,-0.0254,0.1817,1024.7888,0.126591,-400.780929,-400.773949,-400.773005,-400.812294,27.263,-1696.2660135661,-1706.1072372131,-1714.997157216,-1586.4412709131
gdb_98085,CN(C)C(=O)C(=O)OC,3.17622,1.06018,0.88342,2.8621,72.03,-0.2446,-0.0233,0.2213,1364.2282,0.144959,-476.269829,-476.259154,-476.25821,-476.306733,35.305,-1729.3608382261,-1738.659266588,-1748.735178601,-1609.128858808
gdb_117871,COCC(O)C#CC#C,2.27182,0.80401,0.61392,1.9119,87.28,-0.2477,-0.0244,0.2234,1772.1586,0.131876,-421.748643,-421.738116,-421.737172,-421.785141,36.447,-1687.9345765731,-1696.4385785411,-1705.921494549,-1574.697439978
gdb_102257,COC(CC(C)=O)C#C,2.57865,0.98849,0.81564,1.8317,79.01,-0.2458,-0.0134,0.2324,1471.6978,0.154196,-423.001054,-422.990227,-422.989283,-423.038277,37.462,-1845.9821308581,-1856.0749856141,-1866.743893632,-1719.8289765161
gdb_132431,Cc1cnc([nH]c1=O)F,3.23719,1.36683,0.96674,0.5535,67.28,-0.2442,-0.0431,0.2011,1115.9614,0.101686,-478.054472,-478.04693,-478.045986,-478.086701,27.883,-1486.076853944,-1493.787057027,-1501.4909850201,-1389.688333999
gdb_82502,OC1C2CC3(O)CC2C13,2.67607,1.75459,1.43538,2.3042,74.22,-0.2456,0.0709,0.3165,969.461,0.160909,-422.99177,-422.984456,-422.983512,-423.022932,30.753,-1840.156337302,-1852.453631175,-1863.122539193,-1710.199850911
gdb_73366,OC12COC3C(OC1)C23,2.51359,2.03214,1.61577,1.7343,65.78,-0.2284,0.0479,0.2763,882.6154,0.137243,-458.932148,-458.925154,-458.92421,-458.963265,28.234,-1666.4097628551,-1677.130126611,-1686.613042619,-1549.539976659
gdb_44023,N=C1OC23CC4C2CC134,3.35566,1.78651,1.54746,2.531,75.02,-0.2495,0.0035,0.253,886.6329,0.125003,-400.598414,-400.592034,-400.591089,-400.628903,26.536,-1581.736208431,-1591.953937478,-1600.843229972,-1471.361767894
gdb_84065,CC1=CN(C(=O)C1=O)C,2.62971,1.52459,0.97686,5.6043,75.25,-0.23,-0.0892,0.1408,1173.194,0.123253,-437.945746,-437.936709,-437.935765,-437.979787,31.541,-1663.014311656,-1671.5641217811,-1680.454041784,-1554.612759415
gdb_13397,COCC1CCC=C1,5.68958,1.05774,0.94257,0.9959,77.84,-0.2344,0.0295,0.264,1278.9402,0.177497,-349.007053,-348.998595,-348.997651,-349.040576,30.628,-1889.927841146,-1902.395817467,-1913.658348999,-1757.465083809
gdb_83132,CC1C2CNC(=O)C12O,2.0838,1.76442,1.43917,3.4835,72.0,-0.2404,0.0205,0.261,1015.6251,0.148155,-439.117696,-439.109196,-439.108252,-439.150395,32.517,-1770.5718642921,-1781.2357522381,-1791.311664251,-1647.957233201
gdb_74932,CC1=CC2CC3C2OC13,2.96568,1.74999,1.48652,1.5136,79.77,-0.2287,0.0119,0.2406,968.9859,0.161201,-385.856907,-385.849959,-385.849015,-385.887876,28.984,-1892.204443798,-1904.7320334741,-1915.400941492,-1762.3828718421
gdb_113085,OCC1CC(CO)C1O,2.15012,1.11367,0.91057,1.2255,74.26,-0.248,0.0557,0.3037,1371.3457,0.181133,-461.330022,-461.319735,-461.318791,-461.36563,37.338,-1915.3940388931,-1927.6022264881,-1939.457126516,-1774.6004720721
gdb_79093,OC1C2C3C=CC2C13O,3.05472,1.64726,1.42251,2.0079,72.08,-0.2149,0.0106,0.2255,949.46,0.136149,-421.765702,-421.758326,-421.757382,-421.796946,30.105,-1698.639252604,-1709.120535431,-1718.603451439,-1582.105183723
gdb_19153,CCC1(CO1)C1CC1,3.89004,1.48426,1.25308,1.6662,74.32,-0.2618,0.0913,0.3531,1053.1394,0.176332,-348.976894,-348.968436,-348.967491,-349.009796,31.949,-1871.0027972151,-1883.4707735361,-1894.732677559,-1738.150356789
gdb_120450,COCC1CC(C)(O)C1,4.19078,0.71137,0.70411,1.5479,83.7,-0.2502,0.0739,0.324,1742.722,0.203282,-425.409914,-425.399447,-425.398503,-425.445694,38.621,-2101.8602207701,-2115.7331897421,-2128.77408178,-1948.0596473971
gdb_6397,CCC(C)OC(N)=O,2.96175,1.35721,1.09918,2.3269,68.34,-0.2646,0.0595,0.3241,1159.3083,0.163838,-402.261393,-402.251732,-402.250788,-402.296106,34.492,-1764.2484560991,-1775.071731331,-1785.741266858,-1638.653784767
gdb_56037,C1CCC(C1)OC(=O)N,3.49734,0.9924,0.92236,2.3323,75.12,-0.2635,0.0591,0.3226,1351.2856,0.172321,-440.353374,-440.344244,-440.3433,-440.389349,33.464,-1918.11931048,-1930.164973244,-1941.426877267,-1784.189437101
gdb_120354,CCCC1C=CNC1=O,3.13558,0.96416,0.78164,3.0913,81.34,-0.2152,-0.0011,0.2141,1493.7402,0.171147,-403.20307,-403.193828,-403.192884,-403.237772,34.025,-1960.4780505071,-1972.4540597721,-1983.715963795,-1826.0053818431
gdb_6816,CC1(N)CNC1C#N,3.0014,1.74634,1.4534,5.4837,68.92,-0.2475,0.017,0.2645,925.8132,0.142713,-360.028268,-360.020034,-360.01909,-360.060499,30.879,-1594.103783312,-1604.045408399,-1613.528951916,-1480.21842992
gdb_54614,C1C(=C(CO1)N)C(=O)N,2.64396,1.45009,0.94848,0.7122,74.71,-0.2054,-0.0072,0.1982,1182.3004,0.13665,-455.192835,-455.183841,-455.182897,-455.226744,32.898,-1669.118091699,-1678.582809946,-1688.065725954,-1553.640120465
gdb_36745,C1COC1=NCCC#N,6.66274,0.6225,0.58419,6.3108,77.57,-0.2664,0.0096,0.276,1820.8028,0.135895,-418.018295,-418.009322,-418.008378,-418.054005,30.946,-1696.268523602,-1705.747047047,-1715.229963055,-1582.176719749
gdb_100204,OCC(O)(C=O)C1CN1,2.73555,1.23996,1.05033,0.9652,68.02,-0.2487,-0.0461,0.2025,1180.548,0.146324,-476.19155,-476.182295,-476.181351,-476.225748,33.979,-1680.2400612151,-1690.429552357,-1700.50546437,-1558.310042443
gdb_119427,COCC12CC1(C)OC2,3.37742,0.94892,0.86261,2.2364,80.58,-0.2293,0.0738,0.3032,1447.7575,0.180338,-424.175727,-424.166025,-424.165081,-424.210751,35.3,-1955.2483905011,-1967.8242983701,-1979.679198398,-1814.344382096
gdb_125929,CC1CC2=NC(O)=NN12,4.7006,1.1735,0.97928,3.7855,71.57,-0.2261,0.0153,0.2414,1176.8505,0.126049,-434.063642,-434.056,-434.055056,-434.095988,28.752,-1576.1200028811,-1585.544560552,-1594.434480555,-1466.294632719
gdb_79765,OC1C2C3CC4C1N4C23,2.70039,2.00056,1.866,1.0165,72.4,-0.2313,0.059,0.2903,851.375,0.15147,-401.926588,-401.920176,-401.919232,-401.957002,27.152,-1787.325727083,-1799.3004813301,-1809.376393343,-1663.5332615991
gdb_34033,C#CC12COCCC1O2,3.37931,1.34039,1.10692,1.0987,74.98,-0.2537,0.0188,0.2725,1103.9062,0.135731,-421.77505,-421.76716,-421.766216,-421.807304,30.625,-1704.5052067361,-1714.663949937,-1724.146865945,-1588.604921945
gdb_112862,CCC1CC(O)C=C1C,2.08521,1.2349,0.83833,2.0636,88.48,-0.235,0.0201,0.2551,1455.1874,0.205121,-388.315253,-388.305213,-388.304269,-388.350225,37.758,-2179.135444084,-2193.2769869081,-2206.317878946,-2025.0838671111
gdb_127501,Cn1c(=O)[nH]c(n1)C=O,3.77298,1.15142,0.88716,1.3624,70.88,-0.2378,-0.0794,0.1584,1216.2055,0.101051,-470.053756,-470.045501,-470.044557,-470.087089,28.793,-1433.583216058,-1440.845377715,-1448.549305708,-1337.492135379
gdb_56435,CC(C#C)C(=O)C1CN1,3.33832,0.9847,0.88214,2.1789,79.62,-0.2549,-0.031,0.2239,1363.7428,0.1456,-401.90379,-401.894185,-401.893241,-401.939044,34.469,-1773.0197769011,-1782.9908949111,-1793.066806924,-1652.2644549771
gdb_86747,CC1OC(C=C1)C1CN1,3.46049,1.16472,1.0251,2.9083,80.28,-0.234,0.0096,0.2436,1239.6756,0.171656,-403.12664,-403.118108,-403.117164,-403.160243,32.298,-1912.5175376371,-1924.939078292,-1936.200982315,-1777.355236582
gdb_129172,N=C1NC2=C(O1)C=NN2,5.40161,1.34082,1.07474,2.2976,67.25,-0.2009,0.0154,0.2162,1014.7687,0.092712,-448.931897,-448.925154,-448.92421,-448.962972,25.89,-1345.187278246,-1352.509680767,-1359.620612755,-1254.312679884
gdb_61457,CC(NC(N)=O)C1CO1,2.74551,1.05075,0.879,2.4415,72.58,-0.2458,0.0566,0.3024,1360.9281,0.15866,-456.36502,-456.355326,-456.354382,-456.400208,35.374,-1776.82310895,-1787.625676385,-1798.294584403,-1648.776759955
gdb_93092,CC1CN=COC(C)C1,2.20449,1.46337,0.92754,2.3455,84.22,-0.2363,0.023,0.2593,1314.1258,0.19461,-404.368099,-404.358745,-404.357801,-404.402314,35.248,-2063.692613354,-2077.375447099,-2089.823343132,-1915.543386035
gdb_127099,CN(C)c1cnncn1,3.74436,1.2751,0.96286,5.4771,80.5,-0.2234,-0.0452,0.1782,1191.2652,0.137139,-414.199251,-414.190579,-414.189635,-414.23382,30.199,-1648.944932367,-1658.611708512,-1668.09462452,-1533.776950579
gdb_31333,c1[nH]c(c(n1)CO)C=O,2.0404,1.71908,0.95302,2.1078,71.45,-0.2452,-0.0551,0.1901,1153.0712,0.114168,-453.995109,-453.98706,-453.986116,-454.028251,28.981,-1545.3858670791,-1553.666475843,-1561.963399841,-1442.797558214
gdb_49713,O=CN1C2CCC1CC2,2.73956,1.43154,1.37664,4.0592,79.28,-0.2376,0.0328,0.2703,1060.3492,0.174769,-403.194006,-403.186443,-403.185499,-403.226635,29.601,-1954.790308931,-1967.8199058071,-1979.08180983,-1819.01681411
gdb_54362,C1C(CO1)(C=O)C(=O)N,2.17453,1.68653,1.09897,1.9912,65.46,-0.2572,-0.0512,0.206,1080.5735,0.123454,-475.037148,-475.028473,-475.027529,-475.071692,31.037,-1583.6940365111,-1592.470377385,-1601.360297388,-1475.352097625
gdb_55379,CC1=CCCN1C(=O)C,2.44064,1.54926,0.97124,3.2248,84.62,-0.1994,0.0117,0.2111,1229.8798,0.170659,-403.203828,-403.194407,-403.193462,-403.238738,34.255,-1960.953702329,-1972.817387483,-1984.078663997,-1826.611555537
gdb_58321,CC(O)C(O)CCC#C,3.51228,0.71249,0.61992,1.0895,81.42,-0.2503,0.0583,0.3085,1799.5367,0.178441,-424.192927,-424.181795,-424.180851,-424.22952,40.377,-1966.0415453011,-1977.7201153001,-1989.575015328,-1826.122098517
gdb_69239,CC12CC1C(=O)CC=C2,2.61104,1.5453,1.17405,3.178,81.64,-0.2256,-0.0106,0.215,1105.8585,0.159684,-385.920568,-385.912451,-385.911506,-385.953023,31.964,-1932.1522942471,-1943.946325902,-1954.614606411,-1803.263200665
gdb_15772,CC(CC#C)C1CO1,4.49386,1.10555,0.96083,1.7879,73.8,-0.2608,0.0535,0.3143,1215.0367,0.151227,-347.75176,-347.742825,-347.741881,-347.785538,32.363,-1730.071805923,-1740.463354963,-1750.539894485,-1611.140025153
gdb_127620,Cn1c2c(cn1)COC2,3.25994,1.5444,1.0691,1.6604,75.37,-0.2259,0.0197,0.2455,1089.9445,0.138395,-418.013319,-418.005322,-418.004378,-418.04838,28.207,-1693.146038818,-1703.237011047,-1712.719927055,-1578.646981624
gdb_97905,OCC#CCC(O)C#N,5.41553,0.54918,0.52415,4.3212,75.71,-0.26,0.0051,0.2651,2010.0843,0.121386,-437.848022,-437.837586,-437.836642,-437.885641,34.946,-1601.6916221401,-1609.363547174,-1618.253467177,-1495.535297101
gdb_102566,CCC(CC)C1OC1C,2.13118,1.02423,0.85321,1.7557,89.05,-0.2541,0.0747,0.3288,1554.4432,0.226753,-389.484891,-389.473693,-389.472749,-389.521936,40.532,-2285.2421959121,-2300.4341888021,-2314.66107285,-2119.1204833241
gdb_102165,CCC(CC#C)C(C)C,2.15836,1.05374,0.79879,0.7393,94.76,-0.2565,0.0565,0.313,1562.7472,0.225957,-352.334583,-352.32305,-352.322106,-352.371504,42.635,-2327.5984259031,-2342.5808307871,-2356.807714835,-2161.6549258711
gdb_23786,c1c(cnnc1F)N,4.04113,1.84592,1.2679,6.2666,59.98,-0.2357,-0.0393,0.1964,854.2276,0.084892,-418.829038,-418.822704,-418.82176,-418.859363,24.332,-1236.534722405,-1243.225223363,-1249.743786855,-1154.711941368
gdb_55795,CC(=O)CC1C2CC1O2,4.29392,0.92791,0.87219,3.9333,75.89,-0.2333,-0.0161,0.2171,1379.8932,0.157266,-422.972005,-422.963253,-422.962309,-423.006936,32.146,-1827.7536219171,-1839.148557848,-1849.817465866,-1700.1622169471
gdb_51200,N=COC12CN3C1CC23,3.9902,1.17398,1.05564,2.1183,75.31,-0.2572,0.014,0.2712,1154.3921,0.136091,-417.902059,-417.894468,-417.893524,-417.935153,28.54,-1623.329387478,-1633.675128361,-1643.158044369,-1507.596020081
gdb_72049,CC12CC3OC1C23C#N,2.46697,1.66059,1.27796,3.7967,74.7,-0.2549,0.0045,0.2595,1017.4668,0.12438,-400.701372,-400.693794,-400.692849,-400.733406,29.028,-1646.3432800531,-1655.8092533181,-1664.698545812,-1536.938340921
gdb_22692,CC(CCC1CO1)=NO,5.07423,0.61658,0.59086,1.5082,79.82,-0.2409,0.0144,0.2553,1873.8939,0.16816,-440.226867,-440.216617,-440.215673,-440.263599,36.055,-1838.7350294171,-1850.0778821011,-1861.339786124,-1705.2801803511
gdb_72253,CC12OC3CCC1C23O,2.37084,1.76505,1.48385,2.2837,74.67,-0.2202,0.07,0.2901,1000.853,0.159327,-422.998218,-422.990164,-422.98922,-423.030235,31.931,-1844.2025153341,-1856.0354525471,-1866.704360565,-1714.782549138
gdb_16875,O=C1CN2CC2CO1,3.82105,2.07966,1.63815,3.498,60.68,-0.2391,0.0046,0.2437,788.2101,0.120693,-399.803886,-399.797424,-399.79648,-399.834559,24.711,-1477.843935864,-1487.120401411,-1495.417952918,-1376.456051716
gdb_28011,Cc1cn(cn1)C2CC2,4.81619,0.99921,0.87277,3.6358,82.61,-0.2115,0.0331,0.2446,1362.6969,0.160701,-382.098844,-382.090403,-382.089459,-382.132545,31.44,-1883.146978892,-1894.737070122,-1905.40597814,-1754.679571358
gdb_67511,CC12C3OC3C1N2C=O,2.92215,1.44914,1.14009,4.6333,70.9,-0.2387,0.0057,0.2443,1070.2133,0.121939,-437.801893,-437.79397,-437.793026,-437.834417,29.797,-1572.7452594791,-1581.99411463,-1590.884034633,-1463.391776085
gdb_125408,Cc1conc1CC=O,2.91867,1.22935,0.94641,1.884,71.31,-0.2596,-0.0419,0.2177,1206.4785,0.12293,-437.896136,-437.887449,-437.886505,-437.93093,30.161,-1631.8835901661,-1640.653028441,-1649.542948444,-1523.954552202
gdb_99305,COC(=O)CCC1CC1,5.67679,0.60798,0.57747,1.6059,80.15,-0.2662,0.0193,0.2855,1962.6696,0.180907,-424.251818,-424.241571,-424.240627,-424.288967,35.727,-2002.9961778201,-2015.2300932841,-2027.084993312,-1863.42562604
gdb_52871,CC#CC1(CC1)C(C)O,2.57915,1.0061,0.81175,1.4639,88.65,-0.2278,0.0536,0.2814,1505.388,0.179567,-387.058675,-387.047856,-387.046911,-387.097494,38.794,-2018.4730597961,-2030.3486676211,-2042.20294014,-1880.2064717181
gdb_48659,O=CC12CCC1(O2)C#N,2.49395,1.44157,1.10456,3.2357,69.65,-0.2808,-0.0696,0.2113,1082.0008,0.09924,-436.66479,-436.65685,-436.655906,-436.697646,28.716,-1487.0545129661,-1494.5155949761,-1502.219522969,-1391.280324332
gdb_116617,CCN=C1OCC1CO,2.22001,1.18679,0.84081,2.2746,79.09,-0.2556,0.0191,0.2747,1421.023,0.170592,-440.2795,-440.269893,-440.268948,-440.315187,34.266,-1871.762710614,-1883.509051585,-1894.770328099,-1737.652114643
gdb_69336,CC12CC(N)(C#N)C1N2,3.15383,1.27558,1.09593,3.2376,76.87,-0.2672,0.0186,0.2859,1150.5589,0.147809,-398.100675,-398.091874,-398.09093,-398.133797,33.44,-1735.6917765271,-1746.1667842641,-1756.242696277,-1613.2384152491
gdb_104253,CCC1(C)OCC1C#N,2.23216,1.3016,1.10292,2.8315,79.24,-0.2649,0.0167,0.2816,1225.7782,0.169491,-403.157471,-403.147775,-403.146831,-403.192162,35.339,-1931.8642676161,-1943.5553877951,-1954.817291818,-1797.384696353
gdb_76829,CC1C(C)C2C1CC2=O,2.3603,1.54448,1.24557,2.927,81.73,-0.2346,-0.0179,0.2166,1118.8304,0.181854,-387.090079,-387.081207,-387.080263,-387.123869,34.197,-2038.1793524321,-2051.2767202801,-2063.131620308,-1896.7570215931
gdb_85319,CC1OC(=N)C2COC12,2.37656,1.85871,1.21253,2.1879,72.89,-0.2605,0.0167,0.2772,1043.0071,0.148987,-439.091136,-439.08331,-439.082365,-439.123772,29.674,-1753.9052252521,-1764.992054264,-1775.067338768,-1631.251061094
gdb_84989,CC1CC(C)(C)C(=N)O1,2.32573,1.46349,1.19688,2.967,82.88,-0.2509,0.0354,0.2863,1182.6218,0.193855,-404.390442,-404.380828,-404.379884,-404.424533,36.68,-2077.7130469411,-2091.2327283461,-2103.680624379,-1929.4860085061
gdb_82009,NC1(C#N)C2CC2C1O,2.5308,1.46133,1.32186,4.7996,72.22,-0.2521,0.0252,0.2773,1038.12,0.135805,-417.97679,-417.968008,-417.967064,-418.009974,32.891,-1670.223762557,-1679.822140221,-1689.305056229,-1554.54687097
gdb_107097,CCC12CC(C=O)C1N2,3.80041,1.0,0.98197,2.8069,80.12,-0.2469,-0.0307,0.2162,1311.9369,0.170283,-403.124263,-403.115228,-403.114284,-403.158373,33.393,-1911.0259487441,-1923.1318523721,-1934.393756395,-1776.1817947521
gdb_93482,OC1CNC(=O)NC1=O,3.09856,1.39245,0.98854,1.9563,62.91,-0.2734,-0.0237,0.2497,1107.9976,0.115017,-491.168482,-491.160772,-491.159828,-491.200827,29.157,-1517.503132173,-1525.995838979,-1534.292762977,-1414.158674963
gdb_34417,N#CC12CNC1COC2,2.35013,1.71366,1.27878,3.8231,72.26,-0.2527,0.0186,0.2713,1017.9482,0.138692,-417.994648,-417.98711,-417.986165,-418.026859,28.603,-1681.429818279,-1691.808817139,-1701.291105638,-1565.142360435
gdb_3294,OC1CC2COC12,4.82682,2.63739,2.13291,2.9561,56.51,-0.2406,0.0588,0.2994,647.1013,0.125642,-345.605421,-345.59913,-345.598185,-345.635634,23.566,-1405.757584471,-1415.1413540571,-1423.438905564,-1306.830790621
gdb_51371,O=CNC1C2C3CN3C12,4.02572,1.09973,1.03797,3.9419,73.9,-0.2331,0.0194,0.2526,1173.6492,0.136695,-417.925152,-417.917494,-417.91655,-417.958053,29.272,-1637.8204528151,-1648.124150595,-1657.607066603,-1521.965976181
gdb_111042,CCN1C2CC1(C2)C=O,1.98781,1.67256,1.11651,2.221,81.4,-0.228,-0.0367,0.1913,1169.1501,0.169629,-403.078693,-403.069852,-403.068908,-403.112779,33.136,-1882.430363614,-1894.6580039881,-1905.919908011,-1747.571149406
gdb_45840,N=C1CN=COC(=O)O1,2.48662,1.86389,1.17178,1.3941,61.75,-0.2898,-0.0376,0.2522,974.7554,0.089641,-489.91676,-489.909458,-489.908514,-489.949295,26.343,-1359.8879315891,-1366.859556579,-1373.9704885671,-1270.033662861
gdb_112253,CCC1C(CO)NC1=O,2.5019,1.11825,0.83834,4.0166,76.32,-0.2426,0.0372,0.2798,1400.4013,0.169945,-440.306924,-440.29693,-440.295986,-440.342454,35.7,-1888.9715174301,-1900.475012418,-1911.7369164411,-1754.762402546
gdb_98872,COC(=O)C1CCC=C1,4.06659,0.99126,0.87425,1.5393,78.08,-0.2412,0.007,0.2482,1370.3024,0.159402,-423.074225,-423.065164,-423.06422,-423.109472,32.118,-1891.8975918971,-1903.098627547,-1913.767535565,-1764.504479771
gdb_52727,CC#CC(C)COC=O,5.03762,0.58272,0.54695,4.3425,82.89,-0.2578,0.0068,0.2645,1998.9825,0.155732,-423.030208,-423.019203,-423.018259,-423.069684,36.431,-1864.2765282441,-1874.2576863981,-1884.926594416,-1739.5371516791
gdb_120279,OCCC1C(O)C2CN12,2.98623,1.0084,0.87389,1.1967,74.71,-0.2316,0.0624,0.294,1373.4146,0.170379,-440.222142,-440.212789,-440.211844,-440.256875,34.441,-1835.7700493921,-1847.6757776491,-1858.937054163,-1701.060809835
gdb_107442,OCC12CC1CN1CC21,2.96013,1.39021,1.16987,1.937,77.94,-0.2181,0.0669,0.285,1119.6862,0.172345,-403.101227,-403.093164,-403.092219,-403.133735,31.919,-1896.5706514201,-1909.286493796,-1920.54777031,-1760.7212280101
gdb_104696,CCC1(CC(=O)C1)OC,2.51519,1.18315,0.96352,3.1066,79.1,-0.2404,-0.0192,0.2213,1311.5936,0.179182,-424.230568,-424.22063,-424.219685,-424.265501,36.791,-1989.6616115701,-2002.0894273151,-2013.9436998341,-1848.700499846
gdb_99531,CC(C#C)C(CO)C#N,2.26241,1.21122,0.83391,3.4414,78.0,-0.2746,0.021,0.2956,1357.8236,0.14499,-401.924277,-401.914035,-401.913091,-401.959782,36.567,-1785.8755537841,-1795.4469485611,-1805.522860574,-1665.2777366191
gdb_83054,CC1C2NC=NC12C#N,2.7003,1.53496,1.26392,6.1824,74.22,-0.2461,-0.0016,0.2445,1027.138,0.125389,-396.939153,-396.931117,-396.930173,-396.971653,30.1,-1634.677887743,-1643.855834377,-1652.74575438,-1525.205177639
gdb_75514,CC1=CNCC=CC1=O,2.5172,1.62316,1.03152,5.4635,83.93,-0.2076,-0.0454,0.1622,1148.0858,0.149142,-401.979887,-401.971431,-401.970487,-402.012848,31.95,-1820.7713292741,-1831.4634551251,-1841.539367138,-1698.5771292131
gdb_104792,COC1(CO)CC2CC12,2.40762,1.50701,1.13507,2.1628,77.88,-0.2479,0.0778,0.3256,1155.5956,0.181765,-424.182182,-424.172995,-424.172051,-424.215992,34.95,-1959.2989610961,-1972.1980361001,-1984.052936128,-1817.6331567651
gdb_27081,c1coc(c1OC=O)N,3.38905,1.13381,0.88628,3.2631,66.15,-0.2024,-0.0025,0.1999,1223.1768,0.100406,-473.857668,-473.849405,-473.848461,-473.891583,29.383,-1471.411341105,-1478.669110199,-1486.373038192,-1376.0456608301
gdb_28119,Cc1nc2c(o1)cco2,5.35081,1.32882,1.07157,1.8719,71.57,-0.2099,-0.0118,0.1981,1058.7201,0.102698,-436.721826,-436.714937,-436.713993,-436.75336,25.874,-1522.8451162901,-1530.9657102591,-1538.669638252,-1426.241360758
gdb_40598,C1OC1C1C2C3OC2C13,5.84945,0.98616,0.96942,1.8345,72.06,-0.237,0.0755,0.3125,1218.8379,0.135618,-421.695918,-421.6889,-421.687956,-421.727925,27.38,-1654.8491645481,-1665.5550955971,-1675.038011605,-1538.7938850341
gdb_106254,CN1C2C(=O)CC12CO,2.79419,1.24184,1.04366,2.1395,73.44,-0.2338,-0.0238,0.21,1186.5705,0.145881,-439.045784,-439.036761,-439.035817,-439.079913,33.168,-1725.4464370841,-1735.782137823,-1745.858049836,-1603.729143863
gdb_27300,Cc1cc(=O)c(co1)O,3.22009,1.35088,0.9573,5.0021,72.56,-0.2279,-0.0319,0.196,1163.3375,0.112284,-457.810323,-457.802273,-457.801329,-457.842871,30.147,-1590.3060988441,-1598.586707608,-1606.8836316061,-1487.705239799
gdb_20960,CCOc1n[nH]nn1,7.80965,1.19947,1.05347,0.5683,59.72,-0.2551,-0.0253,0.2299,1073.9789,0.108519,-412.021118,-412.013871,-412.012926,-412.053438,25.172,-1304.679689769,-1312.573752989,-1320.277680982,-1210.3424967451
gdb_90134,OC1CC23CC12C=CC3,3.35789,1.48553,1.33038,1.5329,79.8,-0.2167,0.0192,0.2359,1021.1822,0.160672,-385.854996,-385.84753,-385.846585,-385.88644,30.693,-1891.0052740991,-1903.207814113,-1913.876094622,-1761.4817689181
gdb_27749,C(=O)c1c(nc(o1)N)N,2.4424,1.48773,0.92548,4.682,72.74,-0.2058,-0.0278,0.178,1170.3257,0.101878,-470.061252,-470.053076,-470.052132,-470.093831,30.514,-1438.287023522,-1445.59875839,-1453.302686383,-1341.722801057
gdb_122846,CNC(=O)NCCOC,4.35374,0.62658,0.56238,3.7062,79.1,-0.2351,0.0695,0.3046,2003.784,0.181065,-457.570813,-457.559524,-457.55858,-457.609276,37.981,-1905.617448673,-1917.196244741,-1929.051144769,-1766.255229881
gdb_86553,CC1CC(C1)C1COC1,4.85835,0.80639,0.74264,2.0514,85.78,-0.2411,0.0745,0.3156,1600.0297,0.206071,-388.260773,-388.251421,-388.250477,-388.296268,34.457,-2144.948753764,-2159.5220227801,-2172.562914818,-1991.2253639981
gdb_69061,OC12CC1(CC=O)CC2,3.13513,1.04155,0.91415,2.9328,77.04,-0.2354,-0.0174,0.218,1313.0532,0.157049,-423.003387,-422.994163,-422.993218,-423.038448,33.726,-1847.446109355,-1858.5448610381,-1869.213141547,-1719.9362805551
gdb_60237,CC(C)OC1CNC1=O,2.99512,1.08633,0.83822,2.8891,77.4,-0.2324,0.0247,0.257,1397.272,0.169284,-440.303193,-440.293439,-440.292495,-440.338369,35.334,-1886.6302813511,-1898.284378499,-1909.546282522,-1752.199028281
gdb_85471,CC1NC(=O)NC1C#N,2.47703,1.45943,1.09153,4.4618,69.32,-0.2656,0.0054,0.271,1109.093,0.126147,-434.131028,-434.122779,-434.121834,-434.163978,30.627,-1618.405324355,-1627.448984063,-1636.338276557,-1508.958969629
gdb_90538,OC1CC2C(NC12)C#N,4.52636,1.06043,0.96721,1.558,72.74,-0.2573,0.0031,0.2604,1198.369,0.137706,-417.976412,-417.968684,-417.96774,-418.008949,29.723,-1669.986564155,-1680.2463363051,-1689.729252313,-1553.903674245
gdb_48850,O=CC12CCCCC1O2,2.93224,1.32697,1.10179,2.7304,75.91,-0.2531,-0.0338,0.2193,1150.051,0.160064,-423.04285,-423.034826,-423.033881,-423.075478,30.911,-1872.2094970221,-1884.0612595051,-1894.729540014,-1743.1729388251
gdb_131443,C1c2c(onc2O)CO1,3.3841,1.50896,1.05751,0.8709,63.86,-0.2466,-0.0074,0.2392,1041.8806,0.102626,-473.799071,-473.79206,-473.791116,-473.830883,26.082,-1434.6411962321,-1442.684606594,-1450.388534587,-1337.95586453
gdb_126197,CCc1c(noc1C)C,1.87312,1.70953,0.96717,3.2412,82.3,-0.2371,0.0039,0.2409,1273.1775,0.169472,-403.173173,-403.163326,-403.162382,-403.2083,35.13,-1941.7174139341,-1953.313780254,-1964.575684277,-1807.5114365951
gdb_91722,CC1OC2CC1NC2=O,2.60439,1.67547,1.50679,4.2843,71.02,-0.2298,0.0202,0.25,968.9875,0.150096,-439.125492,-439.118174,-439.11723,-439.156995,29.461,-1775.4639244561,-1786.8695280401,-1796.945440053,-1652.098792601
gdb_129417,NC(=[NH2+])OC1=CN=N[N-]1,5.17956,1.06438,0.88346,7.6123,65.86,-0.2357,0.0064,0.2422,1215.2537,0.102761,-466.18615,-466.178469,-466.177525,-466.218983,28.457,-1355.786532765,-1363.408257079,-1371.112185072,-1259.02150742
gdb_124781,CC(O)C1=NC(N)=NN1,3.94122,1.07015,0.86834,2.2935,70.71,-0.2099,0.0193,0.2292,1301.997,0.137591,-451.358354,-451.349531,-451.348587,-451.391961,32.864,-1612.1076440311,-1621.6790388081,-1631.1619548161,-1496.079974913
gdb_43935,O=C1OC23CC(C2)CC13,3.61226,1.51415,1.32101,4.4133,71.78,-0.272,0.0041,0.2761,975.603,0.13845,-421.802256,-421.795839,-421.794895,-421.832916,26.759,-1721.5772165901,-1732.660280548,-1742.143196556,-1604.676682453
gdb_4523,c1c(c(oc1N)N)O,3.68328,1.77545,1.20744,2.392,61.49,-0.1698,0.0496,0.2194,936.004,0.107114,-415.869946,-415.861655,-415.86071,-415.902353,30.122,-1370.6930090601,-1377.932580393,-1385.636508386,-1276.770599485
gdb_63590,CC1(O)CC11CCCO1,2.86252,1.32092,1.15415,2.6798,78.71,-0.2209,0.0723,0.2933,1173.2756,0.18207,-424.220972,-424.212023,-424.211079,-424.2546,34.798,-1983.6400352061,-1996.6884573521,-2008.54335738,-1841.8600242371
gdb_27821,CC1=NC(N)=NC(=N)O1,2.07875,1.95383,1.01349,4.4524,73.37,-0.2278,-0.0387,0.189,1115.5084,0.113417,-450.193392,-450.184887,-450.183943,-450.226919,30.504,-1508.935124287,-1516.928961438,-1525.225885436,-1406.228216221
gdb_69620,CC12NC1C1(OC21)C#N,3.79194,1.18486,1.15493,5.3121,71.34,-0.2436,-0.0136,0.2301,1096.9903,0.111129,-416.716389,-416.708655,-416.707711,-416.748501,29.545,-1507.162411362,-1515.6413129701,-1523.938236968,-1404.183791899
gdb_96071,CC12COCC(O)C1O2,2.62111,1.53998,1.11029,1.775,71.12,-0.249,0.0611,0.3102,1121.3389,0.158815,-460.145774,-460.137206,-460.136262,-460.178543,32.892,-1800.1193805751,-1811.6291506531,-1822.298058671,-1670.9152774751
gdb_90903,CC1CC2C3CC12C=C3,3.3521,1.48639,1.39669,0.2638,87.78,-0.2145,0.0139,0.2284,1042.3832,0.183723,-349.851015,-349.843629,-349.842685,-349.882152,31.579,-2024.8403936191,-2038.8708673501,-2050.725767378,-1882.0093050751
gdb_9765,CC1(CO)COCO1,3.21545,1.69496,1.55542,1.6757,63.12,-0.2541,0.0826,0.3367,911.7197,0.153629,-422.075615,-422.067476,-422.066532,-422.10817,30.118,-1659.9420275921,-1670.831818778,-1680.9083583,-1539.730755971
gdb_67128,NC12C3CCN=C1OC23,2.50343,1.89087,1.64969,3.2107,71.91,-0.2203,-0.0291,0.1912,907.1082,0.137469,-417.913762,-417.906615,-417.905671,-417.944809,29.206,-1630.673125305,-1641.297480184,-1650.780396192,-1513.655246985
gdb_38069,C1CC2(O1)C=CC1OC21,3.60011,1.45452,1.28773,0.7619,72.67,-0.2411,-0.0149,0.2262,1008.4693,0.136659,-421.787707,-421.780534,-421.77959,-421.819598,27.986,-1712.4475881491,-1723.056255303,-1732.539171311,-1596.319517591
gdb_49808,C1CN=CN(C1=O)C=O,2.64331,1.58948,1.02024,2.5366,68.93,-0.2656,-0.0468,0.2188,1093.8429,0.114055,-454.013549,-454.005952,-454.005008,-454.046019,27.789,-1556.957133039,-1565.521375871,-1573.818299869,-1453.947138126
gdb_24149,C(C1CN1)C1=COC=C1,5.14336,0.88689,0.78677,1.5105,77.67,-0.2228,0.0192,0.242,1421.6219,0.149473,-401.943803,-401.93586,-401.934916,-401.977606,29.671,-1798.128294518,-1809.1423324861,-1819.218244499,-1676.462457035
gdb_122814,CCC(=O)NCCOC,3.93012,0.63846,0.57726,3.4694,81.89,-0.2401,0.0383,0.2784,1998.2928,0.192282,-441.515653,-441.504446,-441.503502,-441.554332,38.272,-2019.608223577,-2032.127655636,-2044.5755516691,-1874.004172762
gdb_44921,N=C1OC2CC1OC2=O,3.29102,1.5168,1.51489,3.8318,62.56,-0.2724,-0.0176,0.2547,906.0488,0.103467,-473.864342,-473.858021,-473.857077,-473.895138,24.992,-1475.5993361711,-1484.0757277431,-1491.779655736,-1378.276455325
gdb_82182,CC1C2OC2C2(C)CC12,2.78304,1.56543,1.27146,1.8345,81.12,-0.2484,0.0828,0.3312,1093.2614,0.182857,-387.076504,-387.068191,-387.067247,-387.108768,33.286,-2029.6609177571,-2043.109063136,-2054.963963164,-1887.281008184
gdb_74465,CC1=CC2(CO2)C(=O)C1,2.92498,1.37835,1.01113,3.7698,77.31,-0.2404,-0.0349,0.2056,1175.434,0.134443,-421.841197,-421.832907,-421.831963,-421.874167,31.09,-1746.0130445591,-1755.92078416,-1765.403700168,-1630.5620562121
gdb_109180,OCC1=CCC(O)CC1,3.95571,0.90071,0.76007,1.7035,81.37,-0.2287,0.0329,0.2616,1494.2583,0.182772,-424.238449,-424.229037,-424.228093,-424.272624,35.438,-1994.6070099991,-2007.3648954781,-2019.219795506,-1853.170246453
gdb_26532,Cc1c(c(=O)nc[nH]1)N,2.3978,1.84965,1.05249,7.1098,76.68,-0.2003,-0.0136,0.1867,1082.7966,0.126403,-434.135098,-434.126913,-434.125969,-434.167678,30.964,-1620.9592859851,-1630.043106269,-1638.933026272,-1511.280752929
gdb_12372,CC1=CCOCC1O,2.90242,2.07251,1.40872,1.7539,70.03,-0.2406,0.0162,0.2568,922.9674,0.1544,-384.947299,-384.939471,-384.938527,-384.979145,29.791,-1716.098435511,-1727.1840095051,-1737.260549027,-1595.6982836811
gdb_5417,c1ncnc(n1)CO,5.53177,1.59486,1.24752,1.9165,60.55,-0.2658,-0.0491,0.2167,898.5104,0.09733,-394.817185,-394.81031,-394.809366,-394.848992,23.938,-1325.65668813,-1332.8962594631,-1340.00781896,-1237.991170794
gdb_17585,CC12CC1(O)C1OC21,2.77093,2.43981,1.87003,2.9372,63.84,-0.244,0.0659,0.3099,785.0667,0.129111,-383.676096,-383.668732,-383.667788,-383.707193,28.453,-1546.258732098,-1555.85836478,-1564.748912292,-1438.7595377991
gdb_129047,N=C1C=CON=C1C#C,3.07005,1.54628,1.02834,2.5374,78.05,-0.2424,-0.0664,0.176,1062.9248,0.088939,-415.542383,-415.534976,-415.534032,-415.57442,27.979,-1398.314700222,-1405.221691785,-1412.332623773,-1308.659979356
gdb_108119,CCC12OC3CC1CC23,2.95305,1.5199,1.37963,1.4003,81.1,-0.2349,0.0867,0.3216,1060.8678,0.18435,-387.060998,-387.053395,-387.052451,-387.092944,31.072,-2019.930763203,-2033.8244399721,-2045.67934,-1877.351305768
gdb_36052,C#CC1(COC1)CC#N,2.19629,1.41891,1.03755,3.2506,74.18,-0.2707,0.0145,0.2852,1161.1786,0.12276,-400.700814,-400.691992,-400.691048,-400.734825,31.768,-1645.993130031,-1654.6784821001,-1663.568402103,-1537.8287761921
gdb_47275,C1C(=O)C(=O)C(=O)CN1,2.25922,1.80385,1.05757,4.338,64.99,-0.2458,-0.1201,0.1257,1053.6594,0.100416,-473.838698,-473.830701,-473.829757,-473.87242,28.569,-1459.5074953751,-1466.932181863,-1474.636109856,-1364.020705863
gdb_115599,CCC1OCC1(C)OC,2.96247,1.00355,0.94241,1.95,82.46,-0.2418,0.0748,0.3166,1426.5179,0.203131,-425.405433,-425.394877,-425.393932,-425.441069,38.374,-2099.0483529411,-2112.865473612,-2125.905738141,-1945.1574182721
gdb_93906,CC1CC=CC(C)CO1,2.54521,1.33001,1.03632,0.8662,87.95,-0.2328,0.0226,0.2554,1279.2265,0.206354,-388.303538,-388.294212,-388.293268,-388.337377,36.024,-2171.7841761491,-2186.3737603991,-2199.414652437,-2017.0216314791
gdb_90290,OC1CC2=CC(=O)NC12,3.50181,1.34757,1.20079,5.5372,72.82,-0.2389,-0.027,0.2119,1042.1278,0.125443,-437.892361,-437.884855,-437.883911,-437.924269,29.227,-1629.5147436911,-1639.025270095,-1647.915190098,-1519.7747147531
gdb_89750,CC1OC2(CC2)C11CO1,2.30437,1.66331,1.17809,1.6009,75.97,-0.2319,0.0771,0.309,1112.7856,0.157144,-422.971526,-422.962936,-422.961992,-423.004714,32.87,-1827.4530451061,-1838.949637495,-1849.618545513,-1698.767891949
gdb_71420,CC12CN3C1C2C3C#N,4.68959,1.17017,1.06489,5.266,76.86,-0.2487,0.0158,0.2645,1138.385,0.136596,-380.806809,-380.79921,-380.798266,-380.838731,29.444,-1700.235007991,-1710.5763563111,-1720.059272319,-1584.022223718
gdb_106333,CCC12CC(C1)(C2)C#C,4.81161,0.91282,0.88486,0.9522,91.57,-0.2544,0.0479,0.3023,1407.0249,0.181723,-349.885183,-349.876191,-349.875247,-349.918702,35.165,-2046.281121131,-2059.3038154081,-2071.158715436,-1904.9447590251
gdb_27305,Cc1c[nH]c(nc1=O)O,3.25535,1.40104,0.98538,5.8227,70.75,-0.2327,-0.0171,0.2156,1130.0427,0.114154,-454.027953,-454.020059,-454.019114,-454.060364,29.697,-1565.9957726751,-1574.373645334,-1582.669941823,-1462.948754731
gdb_83383,CN1C2CCC11COC21,2.60515,1.91914,1.58021,1.1614,78.68,-0.2041,0.0645,0.2686,949.9914,0.172681,-403.056011,-403.048772,-403.047828,-403.087025,30.258,-1868.1972044761,-1881.430114268,-1892.692018291,-1731.41028262
gdb_95397,CN1CCN=C(C1=O)N,2.32796,1.78846,1.05448,2.0191,75.96,-0.2258,-0.025,0.2008,1123.7208,0.14988,-435.320547,-435.311919,-435.310975,-435.353635,32.355,-1736.987582612,-1747.570521897,-1757.64643391,-1614.256862356
gdb_133203,CC1=NNC=C(F)C1=N,2.44361,1.74257,1.02353,4.0438,74.67,-0.2069,-0.027,0.1799,1079.9264,0.113307,-458.102689,-458.094861,-458.093917,-458.134941,29.707,-1504.062516902,-1512.481805155,-1520.778729153,-1400.950865531
gdb_83686,CC1C2CCC2N1C=O,2.80419,1.39097,1.08783,4.0679,80.88,-0.2359,0.0267,0.2625,1164.4018,0.171444,-403.150206,-403.141597,-403.140652,-403.184069,32.134,-1927.3054147311,-1939.6786371931,-1950.939913707,-1792.3062660161
gdb_84848,CC1C=CCC2CC1O2,2.47903,1.76243,1.32733,1.4854,83.41,-0.2358,0.0281,0.2639,1058.0134,0.184832,-387.09293,-387.085142,-387.084198,-387.124776,31.617,-2039.9683805911,-2053.7459681951,-2065.600868223,-1897.3261722561
gdb_67186,OC12C3CC1C(=O)OC23,3.0142,1.55506,1.49385,3.3125,63.92,-0.2571,0.0062,0.2633,923.5785,0.113653,-457.760697,-457.753907,-457.752963,-457.791707,27.128,-1559.1653372101,-1568.2366073141,-1576.533531312,-1455.5993693231
gdb_13301,N#CCC1CC=CC1,4.91926,1.28838,1.13587,4.0279,72.91,-0.2514,0.0148,0.2662,1047.2244,0.143821,-326.758998,-326.751571,-326.750627,-326.791169,27.593,-1722.685397484,-1733.134677352,-1742.618220869,-1609.37860739
gdb_29852,Cn1cc(oc1=O)C=O,3.93145,1.13774,0.88735,6.6169,71.81,-0.2387,-0.0649,0.1739,1222.7395,0.100524,-473.888055,-473.879946,-473.879002,-473.921359,28.321,-1490.4794570881,-1497.833862568,-1505.537790561,-1394.730368814
gdb_28922,c1c(c(c(cn1)N)O)N,2.34934,1.84924,1.0408,2.4853,76.16,-0.2012,0.0054,0.2065,1086.381,0.127096,-434.124728,-434.1166,-434.115655,-434.157078,31.378,-1614.452017655,-1623.571605952,-1632.460898446,-1504.629157529
gdb_869,Cc1cnc(o1)O,6.96249,2.21142,1.69608,0.7781,52.25,-0.2163,0.0262,0.2425,695.4339,0.091041,-360.557411,-360.551281,-360.550336,-360.587232,22.317,-1227.369325951,-1234.1878387451,-1240.706402237,-1147.944884312
gdb_124912,CC12CC1N1N=CN=C21,3.92792,1.5386,1.29427,3.6396,73.66,-0.2515,-0.0134,0.2381,980.8995,0.126506,-396.885628,-396.87868,-396.877735,-396.916848,26.934,-1601.090468518,-1610.951144944,-1619.840437438,-1490.8145468941
gdb_122811,CCC(=O)CCCOC,7.10125,0.47985,0.45707,3.4144,84.53,-0.2434,-0.0078,0.2356,2444.5326,0.201941,-425.444502,-425.432803,-425.431859,-425.483803,39.359,-2123.5645020621,-2136.664379946,-2149.705271984,-1971.9733878781
gdb_116486,OCC1CCCCC=C1,2.8848,1.07979,0.84242,1.4027,87.85,-0.2305,0.0266,0.2571,1429.5568,0.207407,-388.300482,-388.291202,-388.290258,-388.334667,35.647,-2169.866508645,-2184.484958309,-2197.525850347,-2015.321082089
gdb_71726,CC12CC3C4C1C2(C)N34,2.50797,2.05634,1.49926,1.7488,81.33,-0.2161,0.0809,0.297,968.4491,0.171701,-365.970674,-365.962962,-365.962018,-366.002189,31.431,-1951.323321706,-1964.2600472501,-1975.521951273,-1815.1068055311
gdb_39796,C1NC11C2NC1C21CO1,3.53456,1.44922,1.18966,1.7413,73.37,-0.2429,0.0665,0.3094,1039.8132,0.136762,-417.861234,-417.854067,-417.853123,-417.892642,28.751,-1597.711332553,-1608.323137252,-1617.80605326,-1480.919984982
gdb_21655,c1(c([nH]nc1N)N)N,3.35279,2.03548,1.28084,2.5887,64.3,-0.1885,0.0523,0.2408,903.2074,0.12175,-392.168554,-392.160408,-392.159464,-392.200341,30.523,-1384.926168198,-1393.144653571,-1401.442205078,-1283.516948744
gdb_19555,OCC12C3CC1CC23,4.18175,1.66499,1.58416,1.6142,71.64,-0.2319,0.0692,0.3011,888.9532,0.154903,-347.744821,-347.737607,-347.736662,-347.776375,27.793,-1725.717520972,-1737.189013001,-1747.264925014,-1605.390160186
gdb_35093,N#CC1C=CC2COC12,3.0187,1.56436,1.20409,5.5319,73.67,-0.2657,-0.0099,0.2558,1017.2867,0.126331,-400.748549,-400.741351,-400.740407,-400.780536,27.302,-1675.9472721461,-1685.6516988311,-1694.541618834,-1566.512840091
gdb_43688,O=C1OC(CC=C1)C#N,2.52767,1.53335,1.24527,5.3033,67.84,-0.2847,-0.0668,0.218,1013.269,0.101866,-436.734323,-436.726859,-436.725915,-436.7667,27.436,-1530.6870962631,-1538.446872557,-1546.15080055,-1434.6123308181
gdb_123154,CCCCCCC1CC1,7.03884,0.41809,0.40976,0.1008,98.07,-0.2691,0.0913,0.3604,2792.9502,0.251263,-353.55929,-353.547977,-353.547033,-353.597231,40.84,-2468.261470852,-2485.1590332041,-2500.571909262,-2289.5870682281
gdb_117868,COCC(C)C#CC#C,4.23834,0.58882,0.53164,1.2849,95.79,-0.242,-0.0111,0.2309,2043.5551,0.15563,-385.830092,-385.81936,-385.818415,-385.866574,37.611,-1875.377789963,-1885.530885583,-1896.199166092,-1749.0156751241
gdb_72392,OC12CC=CC3OC1C23,2.7342,1.9699,1.41647,0.9739,71.41,-0.218,0.0015,0.2195,924.3724,0.136899,-421.781635,-421.77465,-421.773706,-421.812582,28.849,-1708.6373535011,-1719.3639923471,-1728.846908355,-1591.9169144471
gdb_74551,CC1=CC2=CCOC2C1,4.35573,1.19755,0.98396,1.692,88.46,-0.208,-0.0142,0.1938,1220.9873,0.160568,-385.909012,-385.901243,-385.900299,-385.941147,30.375,-1924.9008002431,-1936.9132050301,-1947.582113048,-1795.8109037811
gdb_112977,COC1CC(C1)N1CC1,5.01537,0.7896,0.7417,1.2056,84.47,-0.2293,0.0798,0.3091,1605.9446,0.193447,-404.29284,-404.283479,-404.282535,-404.327628,34.701,-2016.4669135231,-2030.145354705,-2042.593250738,-1868.6772488611
gdb_13876,CC(O)C1CN=CO1,4.09248,1.55245,1.4444,2.1131,63.85,-0.2515,0.0204,0.2719,926.6539,0.142753,-401.01509,-401.007261,-401.006317,-401.047496,28.765,-1610.033726786,-1620.229493018,-1629.713036535,-1496.362353963
gdb_107412,CN1CC2OC2(CO)C1,2.87758,1.22977,1.03032,1.9864,75.79,-0.2031,0.0611,0.2642,1237.4086,0.170125,-440.254093,-440.245012,-440.244067,-440.287977,33.756,-1855.8195894511,-1867.896000156,-1879.15727667,-1720.577594753
gdb_2328,OC1CC1OC=N,5.55339,1.7911,1.50964,2.6952,55.88,-0.2443,0.0132,0.2575,802.367,0.112139,-361.678341,-361.671016,-361.670071,-361.710355,25.766,-1302.911369407,-1310.757114434,-1318.461669936,-1211.492093233
gdb_29897,CC(=O)c1ccn(c1)C,4.08927,1.03331,0.83353,4.3449,82.98,-0.218,-0.0174,0.2007,1372.6215,0.147379,-402.013431,-402.004297,-402.003353,-402.048191,32.58,-1841.8204911701,-1852.0871659191,-1862.163077932,-1720.7551798
gdb_40539,C1OC1C1=CC2CC2C1,4.499,1.04173,0.97117,1.7584,82.73,-0.2224,0.0079,0.2302,1261.0641,0.160465,-385.865745,-385.858068,-385.857124,-385.89838,30.046,-1897.7503683401,-1909.8205039551,-1920.489411973,-1768.974226378
gdb_69923,CC12OC1C1NC2C=C1,3.08078,1.76821,1.66163,1.5186,73.6,-0.2219,0.0146,0.2365,904.6261,0.149446,-401.904075,-401.897167,-401.896223,-401.934872,28.858,-1773.198616966,-1784.862126749,-1794.938038762,-1649.646487429
gdb_4636,N=C1OC=C(O1)C=O,5.56445,1.5007,1.18194,5.0459,58.58,-0.2486,-0.0774,0.1712,910.081,0.071856,-434.556912,-434.550483,-434.549539,-434.58788,23.001,-1186.874915163,-1192.617250022,-1198.542817509,-1112.158046042
gdb_100768,CC(C(O)CO)C1CC1,3.00482,0.94841,0.76159,2.3536,82.3,-0.2524,0.0637,0.3161,1539.8433,0.204051,-425.407375,-425.39681,-425.395866,-425.44313,39.27,-2100.2669754191,-2114.078448509,-2127.119340547,-1946.450714321
gdb_123126,[NH3+]CCCCCC([O-])=O,5.79965,0.45151,0.43048,29.5564,196.62,-0.1045,-0.0799,0.0246,2471.8834,0.192844,-441.395258,-441.384278,-441.383334,-441.434027,37.707,-1944.0592775221,-1956.7211541241,-1969.1690501571,-1798.5117025171
gdb_85802,CN1CC(O)(C#C)C1=N,2.60853,1.23321,1.17524,2.7743,78.08,-0.2287,0.0155,0.2442,1164.7856,0.133296,-417.954574,-417.944817,-417.943872,-417.989346,34.869,-1656.283022613,-1665.269579002,-1674.751867501,-1541.602615318
gdb_96105,OC1COCC2(CN2)C1,2.74591,1.32978,1.01856,1.5589,75.03,-0.2409,0.064,0.3049,1197.9456,0.172597,-440.258051,-440.249793,-440.248849,-440.290608,32.575,-1858.3032700731,-1870.8961206851,-1882.158024708,-1722.2285709321
gdb_46530,N=C1CC2(CCO2)CO1,3.94575,1.16778,1.08432,4.1779,73.16,-0.2488,0.0275,0.2763,1157.9124,0.148661,-439.088782,-439.0809,-439.079956,-439.121861,29.692,-1752.428069066,-1763.479757574,-1773.555669587,-1630.0518913951
gdb_117310,CCOC(=O)NC(=N)N,4.46352,0.81314,0.73226,1.7451,73.34,-0.2295,0.0192,0.2486,1564.5949,0.147717,-472.470183,-472.460431,-472.459487,-472.505683,34.98,-1694.2096665731,-1704.0866582331,-1714.1625702461,-1572.736474353
gdb_6162,CC(=O)C1CC1(C)O,3.45959,1.41721,1.29668,1.8063,69.73,-0.2422,-0.0131,0.2291,1032.6066,0.150547,-384.954188,-384.945074,-384.94413,-384.987687,33.377,-1720.421345012,-1730.699942432,-1740.776481954,-1601.058465559
gdb_111749,CCC12COC1C2CO,2.42021,1.16994,0.93734,2.2528,78.39,-0.2354,0.0626,0.298,1344.4663,0.18151,-424.177376,-424.1678,-424.166855,-424.212382,35.239,-1956.2831528421,-1968.938126845,-1980.792399364,-1815.367849275
gdb_61925,CC(OCC#C)C1CO1,2.84294,0.93651,0.76393,2.4052,78.28,-0.253,0.0291,0.2821,1501.4084,0.155396,-422.950504,-422.940436,-422.939492,-422.986964,35.531,-1814.2615509081,-1824.830684995,-1835.499593013,-1687.629607199
gdb_59408,CN(C)C1CC1(C)C#N,2.88442,1.01451,0.98212,4.3965,85.25,-0.2316,0.0367,0.2683,1352.4638,0.180871,-383.264868,-383.254702,-383.253758,-383.299596,37.313,-1986.985913194,-1999.2706568871,-2011.125556915,-1845.791995631
gdb_93891,CC1CCC(C)C2OC12,2.74623,1.39355,1.12132,1.682,84.69,-0.2567,0.0826,0.3393,1209.0233,0.207085,-388.302332,-388.293469,-388.292525,-388.33543,34.966,-2171.027400295,-2185.9075212121,-2198.94841325,-2015.799871456
gdb_130062,c1nc(nn1CC#N)N,4.13644,1.00307,0.90495,4.1625,68.93,-0.2264,-0.0069,0.2195,1249.4286,0.103347,-429.078265,-429.070324,-429.06938,-429.111756,28.483,-1424.763577063,-1432.222776546,-1439.926704539,-1328.667476312
gdb_55247,NC(=O)C1COC(=O)C1,4.08163,0.9632,0.91447,6.0333,65.52,-0.2628,0.0024,0.2652,1268.6375,0.125174,-475.104363,-475.095868,-475.094923,-475.138679,30.441,-1625.872053946,-1634.76134644,-1643.650638934,-1517.387043008
gdb_108383,CCC12CNC1C2C#N,2.27736,1.40093,1.08953,5.6848,80.16,-0.2304,0.0355,0.2658,1193.0892,0.159746,-382.040646,-382.031811,-382.030867,-382.074432,32.867,-1846.62721011,-1857.9700627941,-1868.638970812,-1718.213140841
gdb_30331,OC1CNC2=C1OC=C2,2.98028,1.63437,1.14268,2.1736,71.38,-0.1969,0.0089,0.2058,1031.5112,0.126869,-437.890297,-437.882954,-437.88201,-437.922471,28.357,-1628.219565115,-1637.8323754861,-1646.722295489,-1518.646453571
gdb_129374,NC(=[NH2+])C1=C([O-])ON=C1,2.92798,1.52477,1.00407,8.5633,69.96,-0.213,-0.034,0.1789,1082.2986,0.102111,-470.038212,-470.030361,-470.029417,-470.070437,29.783,-1423.829216162,-1431.3448914551,-1439.0488194481,-1327.042855511
gdb_57362,CC(C)(C)C1(CN1)C#C,2.06091,1.54751,1.19329,1.9372,87.65,-0.2425,0.0438,0.2862,1183.6027,0.191142,-367.156904,-367.146582,-367.145638,-367.191508,39.925,-2067.8417028621,-2080.9177354041,-2093.365631437,-1920.1926002161
gdb_12993,CC12OC1COC2=O,2.84012,2.71508,1.62716,4.2085,57.16,-0.2618,-0.0094,0.2524,779.9254,0.106991,-419.701608,-419.69473,-419.693785,-419.732593,25.424,-1425.9345088571,-1434.0613779161,-1441.765305909,-1331.47997165
gdb_39164,C1CC23NC2CNC3=N1,3.14698,1.77689,1.29957,2.4336,77.47,-0.2227,0.0275,0.2502,981.8336,0.152406,-398.126887,-398.119982,-398.119038,-398.157997,27.996,-1752.140042435,-1763.804807236,-1773.880719249,-1628.4241330491
gdb_65108,OC1(CC1)C12CCC1N2,3.08528,1.37895,1.14513,2.5713,79.09,-0.2281,0.0751,0.3032,1133.5963,0.171292,-403.091848,-403.083634,-403.082689,-403.124512,32.924,-1890.6852445091,-1903.3063330261,-1914.56760954,-1754.9337125031
gdb_65484,CC1(CC2(CN2)C1)C#N,2.90496,1.22799,1.0198,3.3736,80.21,-0.254,0.0341,0.2881,1219.2271,0.159264,-382.052167,-382.043423,-382.042479,-382.085695,33.298,-1853.856741299,-1865.2566973021,-1875.92560532,-1725.2807747081
gdb_133406,c1c(c(c(=O)on1)F)F,2.36343,1.86491,1.04239,3.7709,53.95,-0.281,-0.0955,0.1855,972.3201,0.051795,-557.793701,-557.786875,-557.785931,-557.825374,24.645,-1101.8185802491,-1106.4232412911,-1111.7551852641,-1031.70637217
gdb_76665,CC1C(O)C1NC(C)=O,2.74463,0.995,0.91511,3.8438,77.52,-0.2285,0.0387,0.2671,1395.8983,0.168679,-440.303083,-440.292567,-440.291623,-440.339701,37.126,-1886.5612553611,-1897.737190651,-1908.999094674,-1753.034870269
gdb_28582,Cc1ncc(o1)N2CC2,4.00373,1.15178,0.96732,2.7007,77.32,-0.2209,0.0081,0.229,1230.4413,0.13644,-418.014906,-418.006767,-418.005823,-418.048394,29.719,-1694.141895601,-1704.1437615521,-1713.62667756,-1578.65576675
gdb_60518,CC(C1CO1)C(=O)C=O,2.71911,1.02899,0.9537,0.6581,69.28,-0.2536,-0.102,0.1516,1296.5259,0.132417,-458.955111,-458.94552,-458.944576,-458.99103,32.878,-1680.8192520221,-1689.909974905,-1699.392890913,-1566.9627640441
gdb_118711,COCC1(O)C2CC1C2,3.30151,1.13692,0.99436,0.9719,79.69,-0.2475,0.0767,0.3242,1287.1956,0.181638,-424.151824,-424.14267,-424.141726,-424.186349,34.341,-1940.249042874,-1953.168825675,-1965.023725703,-1799.031907478
gdb_81863,CC1C2CC2(C)CC1=O,2.7639,1.4083,1.08346,2.7796,82.29,-0.2376,-0.0149,0.2227,1191.4347,0.181952,-387.125441,-387.116528,-387.115584,-387.158652,34.609,-2060.3693256901,-2073.4409656691,-2085.295865697,-1918.5836671401
gdb_125479,Cc1nc2c(o1)non2,5.43269,1.35719,1.09329,4.7847,63.18,-0.2906,-0.0744,0.2162,1007.0762,0.078294,-468.763045,-468.756536,-468.755592,-468.794176,24.162,-1251.502067073,-1258.082753956,-1264.600689939,-1167.400173348
gdb_66939,CC12C3CC(C13)C21CC1,2.43773,1.90231,1.37573,0.3818,86.36,-0.2321,0.094,0.3261,1032.8128,0.183027,-349.892734,-349.884885,-349.883941,-349.924456,32.353,-2051.0194415901,-2064.7593786541,-2076.614278682,-1908.5554458111
gdb_69023,NC12CC1(OC2=N)C#C,2.77702,1.40682,1.17339,1.6074,76.62,-0.2338,-0.004,0.2298,1072.5825,0.111299,-416.736737,-416.728422,-416.727478,-416.769404,31.867,-1519.930964494,-1528.045283373,-1536.342207371,-1417.300612526
gdb_86839,CC1OC(CC1=O)C#N,2.75178,1.28216,1.06442,3.021,69.01,-0.2624,-0.0441,0.2183,1149.2032,0.123282,-437.921201,-437.912699,-437.911755,-437.954965,30.673,-1647.6121032511,-1656.497630691,-1665.3875506941,-1539.0367310171
gdb_94615,CC1OCC1CC1CC1,3.38278,0.89078,0.77917,1.8499,85.52,-0.238,0.087,0.325,1553.3397,0.205513,-388.261424,-388.251817,-388.250873,-388.297038,35.542,-2145.357262123,-2159.770516344,-2172.811408382,-1991.708545928
gdb_63049,CC1(C)C2CC3CC1C23,2.72212,1.56139,1.55359,0.1477,88.17,-0.2555,0.0857,0.3413,1047.4325,0.206997,-351.124656,-351.116602,-351.115657,-351.156352,33.75,-2196.2099639741,-2211.5983671811,-2224.63863171,-2040.3586911891
gdb_90884,CC12CC3C(CC1O)C23,2.35882,1.9265,1.41357,1.3334,80.77,-0.2468,0.0735,0.3203,1010.3326,0.183792,-387.075556,-387.067534,-387.06659,-387.107421,32.896,-2029.0660392251,-2042.6967897231,-2054.551689751,-1886.4357535611
gdb_18173,C#CC1=CCC2NC12,4.83851,1.6037,1.30077,1.7502,76.27,-0.2246,-0.0212,0.2034,922.0746,0.119719,-325.477625,-325.470865,-325.469921,-325.508348,26.625,-1546.463927541,-1555.5546504241,-1563.852201931,-1445.6194661871
gdb_29514,Cc1coc2c1CCO2,3.17112,1.52764,1.05192,2.2184,74.45,-0.1838,0.0403,0.2242,1115.6279,0.137392,-421.848432,-421.840573,-421.839629,-421.88123,29.167,-1750.5530721741,-1760.731268154,-1770.214184162,-1634.994152279
gdb_129843,c1c(onc1NC=N)N,4.02969,1.06496,0.84298,1.8055,72.87,-0.2081,0.0046,0.2126,1287.1256,0.114461,-450.126059,-450.117929,-450.116984,-450.159007,30.293,-1466.68306079,-1474.912213816,-1483.208510305,-1363.612825013
gdb_107076,CCC12CC(C#N)C1O2,4.58314,0.92953,0.90902,5.4401,77.01,-0.2697,0.0244,0.2941,1340.0713,0.146794,-401.933059,-401.924319,-401.923374,-401.966889,32.103,-1791.3863378221,-1801.9002511171,-1811.975535621,-1669.7374430821
gdb_94642,OC1CCC1OCC#C,3.22935,0.90831,0.79373,2.3524,78.22,-0.2513,0.0244,0.2756,1470.4399,0.157001,-422.961644,-422.952199,-422.951255,-422.99668,34.771,-1821.252001168,-1832.2120733621,-1842.88098138,-1693.726484643
gdb_20023,CCN1CC1C1CC1,4.535,1.13343,0.99131,1.2339,80.37,-0.2177,0.0879,0.3057,1259.736,0.188373,-329.083083,-329.074347,-329.073402,-329.116835,32.51,-1925.366411921,-1938.548493484,-1950.403393512,-1786.309790012
gdb_38088,C1C2N=CN3C=NC1C23,2.93727,2.37825,1.66476,0.9844,70.66,-0.2352,-0.0179,0.2173,809.9308,0.129102,-396.924745,-396.918927,-396.917983,-396.954741,24.15,-1625.636738071,-1636.206499667,-1645.09641967,-1514.592745431
gdb_1540,CCCC(C)C#N,5.13399,1.28518,1.08638,4.1508,68.55,-0.3125,0.0391,0.3516,1097.6249,0.159202,-289.871661,-289.863021,-289.862077,-289.904897,30.226,-1696.8878749851,-1707.4639116711,-1717.541078702,-1580.0055386091
gdb_131436,C1C=Cc2c1onc2O,3.46853,1.58345,1.09451,1.9983,69.42,-0.2212,-0.0201,0.2011,1019.1083,0.102807,-436.682194,-436.675594,-436.67465,-436.713062,26.19,-1497.975679602,-1506.277623672,-1513.981551665,-1400.954003076
gdb_38863,C1C2OC3CN1C2CO3,2.86316,2.00964,1.9136,1.2384,69.46,-0.2136,0.0877,0.3014,833.8707,0.152062,-439.053885,-439.047829,-439.046885,-439.083959,25.868,-1730.529887493,-1742.727407435,-1752.803319448,-1606.268045277
gdb_39694,C1CC11C2C3C2C2C3C12,3.66052,1.65363,1.52642,0.1121,81.6,-0.2175,0.0904,0.3079,939.8189,0.161548,-348.691144,-348.684731,-348.683787,-348.721528,28.055,-1924.8625221941,-1937.7264566941,-1948.395364712,-1794.929881145
gdb_125772,Cc1nc(on1)NC=N,5.82972,0.98087,0.844,4.0003,73.06,-0.2421,-0.0201,0.2221,1318.0505,0.113457,-450.139481,-450.131184,-450.13024,-450.173084,29.321,-1475.105486588,-1483.229845611,-1491.526769609,-1372.446269206
gdb_116181,CC1(C)CCOC1CO,2.17775,1.37065,1.06366,2.6444,80.81,-0.2484,0.0699,0.3182,1262.2202,0.205325,-425.436531,-425.426538,-425.425594,-425.471467,37.526,-2118.5626278231,-2132.7330360611,-2145.773928099,-1964.2324368541
gdb_131556,OC1COC2=C1NN=C2,3.10966,1.6257,1.15384,4.0141,67.58,-0.2091,0.0079,0.217,1007.12,0.115356,-453.935834,-453.928586,-453.927642,-453.967772,27.436,-1508.1902711041,-1516.973514577,-1525.270438575,-1404.846441403
gdb_63850,CC1(C)CC2CC12C#C,2.21495,1.58111,1.25522,0.7081,89.89,-0.2291,0.0403,0.2695,1132.674,0.180559,-349.905902,-349.896638,-349.895694,-349.938999,36.784,-2059.2824801021,-2072.1344919311,-2083.989391959,-1917.6813091981
gdb_84700,OC1C=CC2COC1O2,2.94237,1.73058,1.46349,2.4811,67.85,-0.248,-0.0028,0.2452,931.0118,0.138452,-458.966321,-458.959341,-458.958397,-458.997543,28.027,-1687.8536279121,-1698.582776794,-1708.065692802,-1571.049730161
gdb_105139,NCC1(NC1C#C)C#N,2.44373,1.22429,0.96107,3.778,77.81,-0.2488,-0.0035,0.2453,1236.1964,0.123527,-396.867355,-396.858046,-396.857101,-396.901593,33.707,-1589.623996561,-1598.003124238,-1606.892416732,-1481.241897099
gdb_133056,c1c(ncc(n1)F)CO,4.99489,0.99675,0.83526,2.9916,67.01,-0.2592,-0.054,0.2052,1255.9082,0.101156,-478.012436,-478.004761,-478.003817,-478.045427,27.677,-1459.69888562,-1467.325630006,-1475.029557999,-1363.7885275331
gdb_115012,CCC1OC=NC11CC1,2.56084,1.44389,1.0452,1.6281,80.06,-0.2277,0.0237,0.2514,1204.2151,0.171323,-403.158318,-403.149696,-403.148752,-403.192128,32.659,-1932.3957677391,-1944.760832584,-1956.022736607,-1797.363361047
gdb_80007,CC1C2C=CC1C(C)=C2,2.90872,1.43849,1.37438,0.282,87.18,-0.2107,0.004,0.2147,1093.2719,0.183665,-349.956278,-349.948249,-349.947305,-349.988152,32.921,-2090.893873486,-2104.5208589301,-2116.375758958,-1948.5252590751
gdb_123996,C1NC1C1=NC=NN=N1,4.7402,1.20346,1.02986,4.2649,70.87,-0.2511,-0.088,0.1632,1105.6267,0.102473,-428.990018,-428.982931,-428.981987,-429.022259,25.655,-1369.38779034,-1377.382882509,-1385.086810502,-1272.507303339
gdb_121220,OCCC1CCN1C=O,2.44956,0.97382,0.73735,3.244,77.88,-0.2421,0.0217,0.2638,1528.2324,0.170396,-440.289264,-440.279483,-440.278539,-440.325105,34.22,-1877.8897084901,-1889.5268628951,-1900.788766918,-1743.8757489051
gdb_50553,O=CC1CC2(CN2)CO1,2.94906,1.30209,1.221,4.1818,71.67,-0.242,-0.0271,0.2149,1096.431,0.147601,-439.061221,-439.052999,-439.052055,-439.094949,30.432,-1735.1332935171,-1745.971628965,-1756.047540978,-1613.164369187
gdb_69437,CC12CCC(C#N)C1O2,3.82848,1.15996,1.00166,5.3152,76.06,-0.2747,0.0337,0.3085,1200.8394,0.148079,-401.970354,-401.96209,-401.961146,-402.003144,31.328,-1814.7892859771,-1825.6018935561,-1835.677805569,-1692.4877818771
gdb_34617,C#CC1=CCC=CC=C1,3.48897,1.23267,0.98392,0.8788,93.15,-0.2198,-0.0394,0.1804,1196.1479,0.136651,-347.543339,-347.535465,-347.534521,-347.575416,31.096,-1832.456174363,-1842.6262127261,-1852.109128734,-1716.9568678231
gdb_78870,CN1C2C3C2C2(CN2)C13,2.85502,1.80522,1.38616,1.9763,79.16,-0.2056,0.0774,0.283,981.3859,0.160203,-381.962084,-381.954653,-381.953709,-381.993533,30.277,-1797.328848052,-1809.5527233721,-1820.22163139,-1667.4482902501
gdb_66857,OC12C3C4C1OC2CN34,2.65545,2.12868,1.85424,1.3907,65.8,-0.2239,0.0598,0.2837,817.0441,0.125953,-437.811069,-437.804849,-437.803905,-437.841216,26.324,-1578.503282063,-1588.820785041,-1597.710705044,-1467.658209776
gdb_55764,CC(=O)OC12CC1CC2,3.918,1.04777,1.00907,1.8316,76.36,-0.2535,0.0148,0.2683,1274.4909,0.157753,-423.034384,-423.025423,-423.024478,-423.069145,32.686,-1866.897005828,-1878.160792378,-1888.829072887,-1739.198924328
gdb_11303,CC1CCC(O1)C=O,3.39487,1.64295,1.30792,3.0627,68.37,-0.2388,-0.0201,0.2187,986.6481,0.153253,-384.961313,-384.953182,-384.952238,-384.994446,29.305,-1724.8923466371,-1735.7877854041,-1745.864324926,-1605.29979889
gdb_70675,CC12CC1COC=NC2,2.51561,1.66886,1.26386,2.2472,78.61,-0.2355,0.0212,0.2567,1064.2891,0.172791,-403.144097,-403.136001,-403.135057,-403.176303,31.959,-1923.4719622501,-1936.1670968291,-1947.429000852,-1787.4330311221
gdb_57797,CC(C)C#CCC(=O)N,3.889,0.62637,0.59185,3.233,85.35,-0.2388,0.0297,0.2685,1957.894,0.167943,-403.165615,-403.15429,-403.153345,-403.20542,38.911,-1936.9747009121,-1947.6436089301,-1958.904885444,-1805.7042106751
gdb_4337,Cc1cc(cnc1)C,3.69222,1.78347,1.22077,2.5058,78.27,-0.2434,-0.0195,0.2239,997.3598,0.143296,-326.800711,-326.792826,-326.791882,-326.833947,28.254,-1748.860680401,-1759.0225611471,-1768.506104664,-1636.2221873921
gdb_117186,COCC(=O)C(O)CO,2.10378,1.11565,0.87516,2.577,68.81,-0.2541,-0.0404,0.2138,1387.0477,0.156116,-497.290926,-497.280532,-497.279587,-497.32731,36.304,-1754.5277141801,-1764.891025315,-1775.5593058241,-1627.3360324431
gdb_127762,Cn1c2c(nn1)OCC2,3.3796,1.5754,1.09825,5.9563,71.44,-0.212,-0.0021,0.2099,1058.9173,0.12667,-434.04967,-434.042094,-434.041149,-434.082249,27.415,-1567.352447133,-1576.818420398,-1585.707712892,-1457.673286568
gdb_103066,CC1(C)C(O)C1(O)CO,2.03805,1.38262,1.13049,2.2826,74.86,-0.231,0.0457,0.2767,1215.0242,0.179121,-461.34032,-461.329576,-461.328632,-461.375388,39.945,-1921.8561265751,-1933.777542557,-1945.6324425851,-1780.723704894
gdb_3894,c1concc1=O,5.89475,2.78255,1.89027,2.5281,51.32,-0.2544,-0.0708,0.1836,597.6286,0.067759,-359.30132,-359.296137,-359.295193,-359.330338,18.997,-1067.012538546,-1072.648196875,-1077.981395866,-1000.455168952
gdb_33613,C#CC12C3C4C1CC2N34,3.56457,1.62107,1.43353,1.4084,79.04,-0.2253,0.0263,0.2516,929.0285,0.125064,-363.490975,-363.484384,-363.48344,-363.521721,27.34,-1650.9931217431,-1661.0790739001,-1669.968993903,-1541.0359746911
gdb_63884,CC1(C)OC2CC1C2=O,2.74333,1.62662,1.35697,2.6372,75.09,-0.2258,-0.0166,0.2092,1020.3686,0.158081,-423.023137,-423.014841,-423.013897,-423.055455,32.667,-1859.8394121051,-1871.52049214,-1882.189400158,-1730.608326118
gdb_70745,CC12CCCCCC1O2,2.38208,1.50852,1.12165,1.968,84.42,-0.2512,0.0798,0.331,1197.9797,0.207423,-388.301767,-388.293155,-388.292211,-388.334374,34.69,-2170.67285771,-2185.7104833861,-2198.751375424,-2015.1372219521
gdb_104909,CCC1(CC1(C)C)C#N,2.0828,1.4335,1.00731,4.1718,87.52,-0.2729,0.0375,0.3104,1294.8695,0.192109,-367.234325,-367.223833,-367.222889,-367.269333,38.836,-2116.4240771511,-2129.3934331631,-2141.841329196,-1969.0284881411
gdb_65509,CC1(CC2NC12)N1CC1,3.4263,1.22485,1.19157,0.9212,82.8,-0.2238,0.087,0.3108,1157.0237,0.182713,-383.186796,-383.178345,-383.177401,-383.219939,33.495,-1937.995030546,-1951.355952174,-1963.210852202,-1795.8065112181
gdb_110029,CCN1C(C)CCC1=O,2.05968,1.62005,1.04787,3.6624,82.74,-0.2309,0.0369,0.2678,1235.1419,0.194935,-404.411325,-404.401728,-404.400784,-404.44598,35.543,-2090.817317388,-2104.3476664461,-2116.795562479,-1942.9441940291
gdb_47871,N=C1OCCOCC1=O,2.32737,1.76758,1.16728,3.9109,67.49,-0.2586,-0.064,0.1946,1040.4515,0.124475,-475.014963,-475.006834,-475.00589,-475.048667,29.306,-1569.7727493461,-1578.8917101341,-1587.7816301371,-1460.9037029
gdb_4390,Cc1cncc(=O)[nH]1,3.72437,1.95997,1.29453,4.5409,68.8,-0.2259,-0.0564,0.1696,891.1494,0.109109,-378.788208,-378.781404,-378.78046,-378.819209,25.406,-1456.077531181,-1464.2508359061,-1471.955391408,-1361.528867624
gdb_82016,NC1C2OC2C1(N)C#N,2.56541,1.45085,1.32014,2.6249,69.39,-0.2424,0.012,0.2544,1022.6772,0.124612,-434.020896,-434.012439,-434.011495,-434.05367,31.975,-1549.296503167,-1558.209641003,-1567.099561006,-1439.739706857
gdb_100294,CCC(C)(CO)C(C)O,1.6084,1.41351,1.0782,1.9993,84.33,-0.2502,0.0655,0.3157,1347.8187,0.225949,-426.625422,-426.613686,-426.612742,-426.661491,43.777,-2236.7508104281,-2251.604575967,-2265.8314600151,-2069.7606253841
gdb_75943,CC1C(=N)OCC=C1C,2.24661,1.54233,1.15269,3.1447,82.71,-0.2442,0.0111,0.2553,1163.0636,0.170991,-403.177014,-403.167775,-403.166831,-403.211318,34.11,-1944.127676003,-1956.105567795,-1967.367471818,-1809.405258757
gdb_19259,OC1C2NC2C1C=O,3.04548,2.24399,1.75783,4.3712,61.05,-0.2357,-0.0307,0.205,780.7186,0.11867,-399.751242,-399.744139,-399.743195,-399.782615,26.634,-1444.809352068,-1453.683584346,-1461.981135853,-1343.86072422
gdb_1457,NCC(=O)OC=N,9.14031,1.33098,1.1772,1.2698,53.28,-0.2567,-0.0254,0.2313,950.092,0.101077,-377.795528,-377.78772,-377.786776,-377.828332,25.722,-1227.843095246,-1234.496573173,-1241.608760179,-1143.296925149
gdb_80541,OC1C2CC(O)C1C2=O,2.70686,1.56098,1.32354,2.9434,67.52,-0.2386,-0.0195,0.2191,993.4509,0.137087,-458.957511,-458.949963,-458.949019,-458.989174,30.219,-1682.3252736221,-1692.697997392,-1702.1809134,-1565.79810734
gdb_47013,N=C1OCC2CNC2=C1,3.84318,1.36118,1.04835,5.0349,80.3,-0.2115,-0.0066,0.2049,1105.8372,0.139292,-418.00365,-417.996515,-417.995571,-418.035142,28.361,-1687.078654297,-1697.710539284,-1707.193455292,-1570.340017482
gdb_76333,CC1C(C)C(C)(C)C1O,1.76494,1.67409,1.15893,1.4838,87.63,-0.246,0.0592,0.3052,1249.1103,0.226874,-389.492688,-389.481843,-389.480899,-389.527242,41.747,-2290.1348835851,-2305.5483871521,-2319.7752712,-2122.4500460781
gdb_106851,CCC12CCC1(O2)C#C,2.56484,1.3123,1.00692,1.8492,84.0,-0.2374,0.0219,0.2592,1248.0171,0.15677,-385.831133,-385.821955,-385.821011,-385.865091,34.657,-1876.0310268321,-1887.1592714381,-1897.828179456,-1748.0850792771
gdb_32003,c1c(n2c(n1)CC2)CO,2.95396,1.42178,1.02538,2.3458,76.23,-0.2181,0.0255,0.2435,1145.4277,0.138177,-418.004342,-417.996373,-417.995429,-418.037685,29.098,-1687.512890525,-1697.6214330061,-1707.104349014,-1571.9357728691
gdb_64468,CC1(COCCC=C1)C,2.47611,1.40507,1.15089,0.9551,87.77,-0.2334,0.0217,0.2551,1210.2504,0.206447,-388.299393,-388.290236,-388.289291,-388.332644,36.18,-2169.1831513441,-2183.8787846151,-2196.919049144,-2014.0516313821
gdb_67704,CC12C3CCC1CCC23,2.08942,1.87738,1.63115,0.1918,87.36,-0.2474,0.0786,0.326,1034.2369,0.209477,-351.179524,-351.171736,-351.170792,-351.211313,32.292,-2230.6401277861,-2246.1954483871,-2259.236340425,-2074.8472133381
gdb_71136,CC12CC3C(C13)C(=N)O2,2.85096,1.78478,1.376,3.4818,76.87,-0.2465,0.0287,0.2752,978.9052,0.149119,-401.947988,-401.940802,-401.939858,-401.979202,29.462,-1800.7544196831,-1812.2434819641,-1822.319393977,-1677.4639613991
gdb_47201,O=C1CCC=CC11CN1,2.63149,1.68771,1.15553,2.6494,79.22,-0.2403,-0.0246,0.2157,1070.2126,0.149591,-401.962065,-401.954392,-401.953447,-401.994236,29.997,-1809.5878638761,-1820.771329274,-1830.846613778,-1686.8979317051
gdb_80442,CC1=C(C)C2C(O)C2C1,2.26785,1.52352,1.24544,1.8073,84.89,-0.2136,0.0217,0.2353,1145.0517,0.181895,-387.098548,-387.089368,-387.088424,-387.131943,35.322,-2043.4937261531,-2056.3978212291,-2068.252721257,-1901.8235292591
gdb_5700,c1[nH]c2c(n1)OCC2,4.86809,2.14214,1.51979,4.7455,62.98,-0.1883,0.0258,0.2141,780.742,0.111059,-378.743335,-378.737249,-378.736305,-378.773628,23.039,-1427.9193198241,-1436.5431760111,-1444.247731513,-1332.926379895
gdb_84992,CC1CC(C)(O)C(=N)O1,2.36589,1.54875,1.24908,1.8497,76.08,-0.2584,0.022,0.2803,1112.4688,0.170492,-440.32078,-440.311621,-440.310677,-440.354174,35.289,-1897.6662821341,-1909.693747137,-1920.95565116,-1762.1168080261
gdb_116500,CCC1COCCCO1,2.83263,1.15058,0.89564,0.9115,82.36,-0.2402,0.0845,0.3247,1384.3966,0.206457,-425.424427,-425.41499,-425.414046,-425.458924,35.439,-2110.9672588871,-2125.486562129,-2138.527454167,-1956.3615914671
gdb_127593,Cn1c(c(cn1)CO)N,3.0328,1.30158,0.95282,2.4974,76.0,-0.1983,0.0369,0.2353,1221.8486,0.149134,-435.28036,-435.271169,-435.270225,-435.314479,33.391,-1711.769878429,-1721.999530147,-1732.07544216,-1589.686119952
gdb_16345,OCC12CC1CC2O,2.9978,1.84094,1.42144,1.4799,67.64,-0.252,0.0625,0.3145,929.4321,0.153764,-384.902729,-384.894687,-384.893743,-384.935152,30.456,-1688.1303593811,-1699.081646449,-1709.158185971,-1568.0922802441
gdb_120977,CCCC1CC2CCC12,3.7746,0.82246,0.77233,0.1622,92.76,-0.2587,0.0809,0.3396,1643.4274,0.229793,-352.337946,-352.32843,-352.327486,-352.373032,36.304,-2329.70873867,-2345.9568292071,-2360.183713255,-2162.6137596231
gdb_71037,OC12CC34COC(C13)C24,3.93291,1.62731,1.36422,2.2963,71.57,-0.24,0.075,0.315,932.8145,0.137167,-421.727606,-421.721029,-421.720084,-421.758081,27.652,-1674.73366974,-1685.7163322581,-1695.198620757,-1557.717046438
gdb_202,Cc1c[nH]cn1,9.00788,3.50963,2.56569,3.3147,51.32,-0.2157,0.0376,0.2533,500.6403,0.098598,-265.457424,-265.451994,-265.45105,-265.486153,19.536,-1192.879548784,-1200.137317878,-1206.657136388,-1115.415445261
gdb_67738,CC12C=CC3(C)CN1C23,3.31566,1.53971,1.34729,1.463,83.61,-0.2213,0.0072,0.2285,1046.5648,0.170902,-365.978087,-365.970105,-365.969161,-366.009769,32.564,-1955.9750459231,-1968.7423440371,-1980.00424806,-1819.8633237511
gdb_12839,CC12CCC1N=CO2,2.91878,2.58342,1.84595,1.8146,67.1,-0.241,0.0228,0.2638,785.2546,0.143513,-363.876322,-363.869404,-363.86846,-363.907358,26.77,-1659.6314106371,-1670.399465077,-1679.883008594,-1545.3563741561
gdb_124886,CC1(CN1)C1=NOC=C1,3.66218,1.26645,1.02745,2.0788,74.26,-0.2516,-0.0065,0.2451,1151.9054,0.136842,-417.979195,-417.97136,-417.970416,-418.01192,29.734,-1671.732921702,-1681.925550389,-1691.408466397,-1555.768003484
gdb_71843,CC12CC3C=CC1CC23,2.7081,1.89302,1.62034,0.2949,86.11,-0.2258,0.0216,0.2474,956.3133,0.185046,-349.93384,-349.926709,-349.925765,-349.964626,30.786,-2076.813826544,-2091.0043150701,-2102.859215098,-1933.7624823411
gdb_24801,C#Cc1cc(=O)nc[nH]1,3.81659,1.21575,0.92204,7.4067,77.45,-0.2372,-0.0622,0.1749,1158.1156,0.090329,-415.629901,-415.622473,-415.621529,-415.662044,27.797,-1453.2330328841,-1460.126846758,-1467.237778746,-1363.644827972
gdb_52940,CC#CC12CC(O1)C=C2,4.79212,0.94394,0.89401,1.7829,82.91,-0.2348,-0.001,0.2337,1356.4053,0.134945,-384.615198,-384.606949,-384.606004,-384.649995,30.778,-1740.8724908311,-1750.8065858101,-1760.288874309,-1626.8239850991
gdb_43712,O=C1CC2(O1)C1CC2O1,4.85361,1.21004,1.09005,4.641,65.68,-0.2571,0.0034,0.2605,1070.2771,0.11223,-457.710496,-457.703694,-457.70275,-457.741856,26.694,-1527.6637579011,-1536.727497897,-1545.024421895,-1424.317418164
gdb_85789,CC1CC(C)(C#C)C1=O,2.37972,1.21216,1.19296,2.6494,82.76,-0.2341,-0.025,0.2091,1212.0955,0.15583,-385.87289,-385.862999,-385.862054,-385.907663,36.324,-1902.233920145,-1912.9147508341,-1923.583031343,-1774.7993924251
gdb_97645,CCC#CC(CC)OC,2.72984,0.71313,0.59385,1.3652,92.82,-0.2467,0.0472,0.2939,1987.1258,0.202598,-388.265058,-388.253343,-388.252398,-388.303942,40.384,-2147.6376298291,-2160.7280950781,-2173.768359607,-1996.0408680641
gdb_84322,CC1C=CC(=N)NC1=O,2.81695,1.45014,1.01623,1.4521,79.65,-0.2566,-0.0431,0.2135,1151.6904,0.137942,-418.075441,-418.067382,-418.066438,-418.108473,30.576,-1732.1281529161,-1742.1802195871,-1751.663135595,-1616.3558799611
gdb_22123,CC1(CC(C1)=NO)C#N,3.57969,0.93099,0.88273,3.5563,77.57,-0.2599,-0.013,0.247,1342.0257,0.134153,-417.973758,-417.964665,-417.963721,-418.007981,33.511,-1668.321155269,-1677.7243776341,-1687.2072936421,-1553.296245533
gdb_45023,N=C1OC(=O)CC2NC12,2.44043,1.85344,1.21673,4.2908,67.9,-0.269,-0.0191,0.2499,990.6977,0.1145,-453.969482,-453.962346,-453.961402,-454.00138,27.336,-1529.3046939361,-1538.158218417,-1546.455142415,-1425.935763875
gdb_21543,c1(c([nH]nc1O)O)N,3.39492,2.06885,1.29428,0.9644,55.69,-0.2087,0.0522,0.2609,858.8177,0.097353,-431.929307,-431.921865,-431.92092,-431.960561,27.817,-1259.338399465,-1266.221545686,-1273.332477674,-1171.06984598
gdb_7169,COCC(C)CC#C,6.23605,0.83355,0.77674,1.3949,78.27,-0.255,0.0545,0.3094,1486.5619,0.173708,-348.965572,-348.95549,-348.954546,-349.000758,35.484,-1863.898140317,-1875.347042022,-1886.609573554,-1732.478930447
gdb_53800,CC1(CN1)C(=O)C(N)=N,2.48605,1.30821,1.17868,5.1409,74.43,-0.2375,-0.0366,0.2009,1152.1102,0.146554,-435.252585,-435.242973,-435.242029,-435.288506,34.901,-1694.3408159541,-1704.306286383,-1714.382198396,-1573.387828695
gdb_63092,CC1(C)C2COC(=N)N12,2.67678,1.53234,1.3176,4.0553,76.93,-0.246,0.0324,0.2784,1061.3459,0.159499,-419.208967,-419.200468,-419.199523,-419.241722,32.486,-1815.574299736,-1827.1273679351,-1837.795648444,-1686.257245016
gdb_22696,ON=C1C2CC1(C2)C#N,2.72807,1.3135,1.02689,4.1828,75.44,-0.2577,0.0127,0.2704,1143.805,0.112825,-416.716598,-416.708824,-416.70788,-416.749031,29.349,-1507.293560743,-1515.7473619911,-1524.044285989,-1404.516371669
gdb_104219,CCC1(O)CCC11CO1,2.55481,1.29776,1.15476,3.0676,78.38,-0.2516,0.0621,0.3138,1201.5395,0.180255,-424.194117,-424.184568,-424.183624,-424.228244,36.211,-1966.7882810111,-1979.460197757,-1991.315097785,-1825.321397033
gdb_33142,COCc1cocc1N,3.18385,1.02771,0.78571,2.4929,75.26,-0.1954,0.0341,0.2295,1430.2374,0.147483,-439.088494,-439.079268,-439.078324,-439.123282,33.051,-1752.2473464741,-1762.455662886,-1772.531574899,-1630.9435816841
gdb_117938,CCCC(N)C(=O)OC,2.71718,0.81613,0.69236,2.1301,80.08,-0.2338,0.0157,0.2495,1731.8014,0.192366,-441.51827,-441.506991,-441.506047,-441.555796,39.027,-2021.25041463,-2033.7246660411,-2046.1725620741,-1874.922845938
gdb_11070,CC12CCC1(C)C2O,2.45088,2.14738,1.65164,1.223,75.7,-0.2293,0.0731,0.3024,922.2089,0.175732,-348.982434,-348.973733,-348.972789,-349.01473,33.29,-1874.4791970751,-1886.794688709,-1898.057220241,-1741.246486195
gdb_86963,OC1CC(OC=O)C=C1,3.48519,0.93857,0.866,3.8582,72.25,-0.2701,-0.0166,0.2535,1349.1481,0.135433,-458.989336,-458.980737,-458.979792,-459.024433,30.93,-1702.2957475471,-1712.008959358,-1721.491247857,-1587.923447171
gdb_42247,N=C(C#N)N1CC1C#N,2.15848,1.60098,1.13481,6.5369,70.09,-0.2924,-0.0703,0.2221,1057.8975,0.089015,-411.768405,-411.760195,-411.759251,-411.801973,28.698,-1379.270429581,-1385.672903908,-1392.783835896,-1290.216234828
gdb_95175,CC1CCC2CN2C1=O,2.57222,1.67458,1.14139,3.7981,78.9,-0.2385,0.0076,0.2461,1109.6438,0.172623,-403.170031,-403.161796,-403.160852,-403.202663,31.926,-1939.7457806561,-1952.3536914841,-1963.615595507,-1803.9741683621
gdb_97143,CN=C1CCC2(O1)CC2,3.2103,1.19755,0.96699,2.5849,82.94,-0.2336,0.0335,0.2671,1281.8123,0.170729,-403.157789,-403.148878,-403.147934,-403.192512,33.093,-1932.063815478,-1944.2475302221,-1955.509434245,-1797.6043245031
gdb_81118,OC1C2CC1(C=C2)C#N,2.60979,1.70623,1.27039,3.5613,74.2,-0.2512,-0.0093,0.2419,990.5176,0.125257,-400.727613,-400.720206,-400.719261,-400.759235,29.412,-1662.8097437221,-1672.3830210261,-1681.27231352,-1553.1462708821
gdb_75249,CC1=CCC2(C1)COC2,3.79276,1.0593,0.97155,2.1021,84.14,-0.2336,0.0262,0.2599,1304.1089,0.182839,-387.088325,-387.079639,-387.078695,-387.122513,32.724,-2037.0787016461,-2050.2927861681,-2062.147686196,-1895.9061193891
gdb_109548,CCC1C(O)C(=O)C1O,2.05569,1.52272,1.06412,1.0459,71.5,-0.2581,-0.0365,0.2215,1184.9785,0.15706,-460.161921,-460.152165,-460.151221,-460.196425,35.531,-1810.2517683981,-1821.0160577841,-1831.6849658021,-1682.136393413
gdb_21825,c1c(nn[nH]1)NC=O,6.11848,1.49006,1.19824,0.7562,58.3,-0.2358,-0.0095,0.2264,902.5544,0.086425,-410.864265,-410.857834,-410.85689,-410.895268,23.147,-1206.595640506,-1213.224645582,-1219.743209074,-1124.802979901
gdb_3460,O=C1C2CCC1O2,4.72941,2.693,2.68437,2.5516,53.1,-0.2501,-0.0147,0.2354,579.87,0.103121,-344.440744,-344.435338,-344.434394,-344.469853,20.729,-1302.763904792,-1310.925914355,-1318.038101361,-1216.515302778
gdb_58786,CC(C)C12CC(=O)C1N2,3.18613,1.1136,1.01577,2.6988,80.06,-0.2403,-0.0187,0.2216,1263.2343,0.169841,-403.135007,-403.125913,-403.124968,-403.168963,34.348,-1917.76790544,-1929.8367860371,-1941.098062551,-1782.8271150621
gdb_1740,C1CC1(CC#N)O,5.41407,1.79584,1.66637,3.0985,57.47,-0.275,0.0239,0.2989,769.514,0.112668,-324.575851,-324.568737,-324.567792,-324.606985,26.059,-1375.27382476,-1383.252601695,-1390.957157197,-1283.558364338
gdb_38546,C1C2C3N=C4OC1C4C23,3.12126,2.32028,1.94917,3.6237,69.65,-0.2277,-0.0211,0.2066,763.5215,0.12769,-400.695008,-400.689538,-400.688594,-400.724434,24.179,-1642.349812777,-1653.1385750141,-1662.028495017,-1531.308330173
gdb_103641,COC1(C)CC(C)C1C,2.46935,1.16582,1.07402,1.0142,89.0,-0.24,0.0789,0.3189,1347.3186,0.226508,-389.484775,-389.473984,-389.47304,-389.519887,40.764,-2285.1694048681,-2300.6167939211,-2314.843677969,-2117.834717383
gdb_108916,OCC1=CC2(O)CC1C2,3.4557,1.12245,0.98121,2.3101,77.19,-0.2158,0.0205,0.2363,1243.721,0.15879,-422.984107,-422.97558,-422.974636,-423.017188,33.1,-1835.3477358351,-1846.8838612911,-1857.552769309,-1706.595439215
gdb_27162,c1c[nH]c(c1N)N2CC2,2.93341,1.39208,1.02111,2.6697,81.64,-0.1682,0.0478,0.216,1173.7181,0.149216,-398.118238,-398.10974,-398.108795,-398.151466,32.494,-1746.712717094,-1757.377860058,-1767.453144562,-1624.32587177
gdb_107081,CCC12CC1C(O2)C#N,3.12803,1.12949,0.96781,4.2351,76.77,-0.2602,0.0027,0.263,1265.1565,0.146673,-401.922493,-401.913807,-401.912862,-401.956219,32.165,-1784.756077728,-1795.3038765091,-1805.379161013,-1663.041922052
gdb_110178,OCC1C(OC1=N)C#C,2.86258,1.14355,0.89413,2.583,73.59,-0.2691,0.0001,0.2692,1270.4413,0.123094,-437.84021,-437.831511,-437.830567,-437.873959,31.949,-1596.7895218321,-1605.551429999,-1614.441350002,-1488.2047369631
gdb_44914,O=C1OC2CC1N=CO2,2.97466,1.86065,1.63773,4.0415,60.29,-0.2703,-0.0176,0.2527,838.1414,0.104331,-473.874618,-473.86855,-473.867606,-473.90507,24.1,-1482.0476186551,-1490.6827700041,-1498.386697997,-1384.5088747131
gdb_84203,CN1C=C(CC1=O)C=O,3.78707,1.06435,0.83954,4.5602,79.4,-0.233,-0.058,0.175,1303.4174,0.123806,-437.952826,-437.944304,-437.94336,-437.986401,30.32,-1667.4570753761,-1676.330052636,-1685.219972639,-1558.763103941
gdb_117952,CCOC(C)C(=O)NC,2.39047,0.96967,0.73087,3.4366,81.17,-0.2368,0.0386,0.2754,1626.6375,0.191529,-441.521371,-441.509956,-441.509011,-441.559296,39.217,-2023.1963200391,-2035.585230226,-2048.03249875,-1877.1191274381
gdb_24550,c1c-2cncoc2cn1,4.12444,1.69148,1.19953,2.6038,74.24,-0.2198,-0.091,0.1288,925.6972,0.093015,-415.63823,-415.632332,-415.631388,-415.668456,23.26,-1458.4595553451,-1466.313457989,-1473.424389977,-1367.66841568
gdb_92732,CC1=NCC(N)C(=O)O1,2.40291,1.56758,1.18379,3.0311,70.16,-0.2477,-0.0225,0.2252,1088.9577,0.136161,-455.188548,-455.179817,-455.178873,-455.22197,31.901,-1666.4279606161,-1676.0577137301,-1685.540629738,-1550.644392499
gdb_122196,CCOCC1(COC1)C,3.35089,0.81015,0.76472,2.0864,82.9,-0.2427,0.0782,0.3209,1634.5848,0.203671,-425.402407,-425.391923,-425.390979,-425.438774,37.333,-2097.1495107071,-2111.0118120261,-2124.052704064,-1943.7172851171
gdb_64026,CC1(O)CC=CC11CO1,2.15657,1.88609,1.38604,3.0304,76.69,-0.2422,0.0064,0.2486,1018.304,0.157899,-423.013099,-423.00456,-423.003616,-423.045664,33.635,-1853.5404767631,-1865.0690721111,-1875.737980129,-1724.4643854991
gdb_126222,CCc1c(c(n[nH]1)N)N,2.91,1.23075,0.93665,2.746,79.53,-0.1843,0.0396,0.2239,1284.3006,0.160812,-415.409419,-415.399555,-415.398611,-415.44453,35.824,-1780.4846239651,-1791.1805148701,-1801.8494228881,-1652.285790283
gdb_13253,C1C(CO1)NCC=O,7.88734,0.79934,0.75949,1.2446,65.83,-0.243,-0.0314,0.2116,1428.3298,0.140999,-400.962919,-400.954443,-400.953499,-400.997468,28.808,-1577.295954747,-1587.0857226561,-1596.569266173,-1464.9693337111
gdb_11679,OCC12CC(O1)C2O,3.51218,1.76535,1.48085,1.3991,60.64,-0.257,0.064,0.3211,876.8573,0.129919,-420.800538,-420.793199,-420.792254,-420.832131,28.208,-1487.6713543131,-1497.2860472111,-1506.175967214,-1380.2273808061
gdb_129610,C#CCc1c(cno1)N,3.27771,1.27041,0.95431,3.5094,73.16,-0.2116,-0.0059,0.2057,1168.2272,0.112234,-416.760861,-416.752485,-416.75154,-416.794279,30.966,-1535.06899161,-1543.14503244,-1551.441328929,-1432.9098989011
gdb_131741,C(c1c(n[nH]n1)C#N)O,2.0398,1.80698,1.00772,5.1999,66.19,-0.2828,-0.0507,0.2321,1088.292,0.091294,-448.933062,-448.925205,-448.924261,-448.966893,27.404,-1345.918326231,-1352.541683726,-1359.652615714,-1256.7731426731
gdb_41138,C1NC23C=CCC2OC13,3.28576,1.71962,1.34516,2.0539,76.84,-0.2141,0.0038,0.2179,970.4673,0.150009,-401.906643,-401.899763,-401.898819,-401.937803,28.051,-1774.810060078,-1786.4911401131,-1796.567052126,-1651.485716308
gdb_72120,OC12CC3OC1C3C=C2,2.55119,2.23182,1.63995,2.6988,70.74,-0.2342,0.0041,0.2383,859.2483,0.13756,-421.79587,-421.789282,-421.788338,-421.826352,27.93,-1717.569944116,-1728.5457040351,-1738.028620043,-1600.557713377
gdb_105833,CCC12C(C)C1CC2=O,2.0198,1.53218,1.19605,3.0643,83.5,-0.2342,-0.0063,0.2279,1189.0035,0.181272,-387.095245,-387.085787,-387.084843,-387.129563,35.328,-2041.421063926,-2054.1507115001,-2066.005611528,-1900.3300578391
gdb_99258,CC(C)COC(=O)CN,4.27224,0.66649,0.60692,1.9446,79.94,-0.2448,0.0171,0.2619,1906.3667,0.192002,-441.524444,-441.513107,-441.512163,-441.562833,39.145,-2025.1246551961,-2037.562511085,-2050.010407118,-1879.338626771
gdb_67367,OC12C3OC1C3NC2=O,3.05803,1.92643,1.35851,3.1571,60.99,-0.2458,-0.0078,0.238,880.9017,0.10106,-473.776485,-473.769733,-473.768789,-473.807334,27.102,-1420.4682779581,-1428.674213151,-1436.3781411441,-1323.178655089
gdb_96005,CC1COCC1N1CC1,2.46253,1.44999,1.03179,2.3375,81.99,-0.2371,0.0775,0.3146,1224.2725,0.194959,-404.319682,-404.310675,-404.30973,-404.354015,33.758,-2033.3105101011,-2047.211089469,-2059.658357993,-1885.235328844
gdb_28264,C1COc2c1nc([nH]2)O,4.80461,1.25,1.00543,1.0241,66.95,-0.1719,0.066,0.2379,1109.3251,0.115182,-453.967603,-453.960167,-453.959223,-453.999632,27.989,-1528.125604525,-1536.7908763061,-1545.087800304,-1424.8388781431
gdb_78984,CC1C2C3C4C1C2(C)N34,2.97532,1.73799,1.44199,1.8631,80.9,-0.2239,0.084,0.3079,997.1233,0.171772,-365.942398,-365.934832,-365.933888,-365.97389,30.797,-1933.5798772221,-1946.6082190801,-1957.870123103,-1797.3489283401
gdb_81020,CC1C2OC1(C)CC=C2,2.49865,1.78759,1.3365,1.6333,82.32,-0.2305,0.0108,0.2413,1053.2295,0.182848,-387.090149,-387.081928,-387.080984,-387.12207,33.496,-2038.223278062,-2051.729154269,-2063.584054297,-1895.628132902
gdb_84593,CC12CC(O1)C=CC2O,2.3312,2.07751,1.39937,2.025,75.01,-0.2415,-0.0031,0.2384,974.8179,0.160031,-423.016645,-423.008874,-423.00793,-423.048315,31.711,-1855.7656236771,-1867.776145937,-1878.445053955,-1726.127911858
gdb_95465,CC1CCC=C1NC=O,2.90626,1.15454,0.89972,3.6115,83.83,-0.2121,0.0,0.2121,1328.7375,0.171902,-403.199012,-403.189994,-403.18905,-403.233158,33.452,-1957.931618985,-1970.0481902661,-1981.310094289,-1823.1100553171
gdb_95764,CC1OCCC(C)(C)O1,2.38595,1.40816,1.13954,1.6328,81.92,-0.255,0.0798,0.3348,1224.4835,0.204832,-425.451659,-425.442128,-425.441184,-425.485072,37.359,-2128.0555839751,-2142.5159013711,-2155.556793409,-1972.769696799
gdb_133328,c1c(c(c(nn1)F)N)F,2.41553,1.80915,1.03504,4.7559,60.84,-0.2454,-0.0388,0.2067,1001.1607,0.077143,-518.071336,-518.064213,-518.063269,-518.102853,27.051,-1251.495164474,-1257.690560831,-1264.208496814,-1167.809936725
gdb_117120,COCC(=O)C(C)C#N,2.545,1.00062,0.74219,1.5055,74.13,-0.2683,-0.0361,0.2322,1515.3409,0.143981,-439.099906,-439.089462,-439.088517,-439.13677,35.313,-1759.408479182,-1768.8524896321,-1778.9277741361,-1639.407423076
gdb_61673,OC(CC1COC1)C#N,4.37501,0.79186,0.70919,1.7296,72.47,-0.2542,0.0036,0.2578,1532.7657,0.146902,-439.064833,-439.055571,-439.054627,-439.099898,32.64,-1737.3998560251,-1747.585582113,-1757.661494126,-1616.269911228
gdb_121164,OCCC1CCC11CC1,2.99322,0.89591,0.75841,1.4365,86.48,-0.2608,0.0798,0.3406,1573.8417,0.205336,-388.261104,-388.251363,-388.250419,-388.296227,36.537,-2145.156459243,-2159.4856272581,-2172.526519296,-1991.199636129
gdb_66223,CC1(CNCC#N)CO1,4.16373,0.68586,0.66947,5.0646,77.29,-0.2517,0.0202,0.2719,1703.0769,0.157939,-419.187659,-419.177888,-419.176944,-419.223337,34.59,-1802.203337964,-1812.958214715,-1823.627122733,-1674.7204920511
gdb_23077,ON=C1CC2CCC2=C1,4.5293,1.05795,0.89811,1.8978,86.51,-0.2111,-0.0217,0.1894,1281.1376,0.148578,-401.898817,-401.891004,-401.89006,-401.931169,30.639,-1769.899174644,-1780.9947887821,-1791.070700795,-1647.322821602
gdb_113785,CCC1CN1C1(C)CC1,2.52137,1.20586,0.976,1.0673,90.28,-0.2095,0.083,0.2925,1364.2618,0.215924,-368.364846,-368.354828,-368.353884,-368.399415,38.639,-2197.984559426,-2213.0284601921,-2226.662348235,-2036.942532193
gdb_90521,CC1CC2C(CC12)C#N,4.43475,0.98943,0.91084,4.4537,83.49,-0.2852,0.0308,0.316,1323.8199,0.171941,-366.007673,-365.999191,-365.998247,-366.041343,32.302,-1974.5405271971,-1986.9940708111,-1998.255974834,-1839.6762929171
gdb_98878,OCC(=N)N1CCN=C1,4.07772,1.0031,0.81737,1.3126,77.32,-0.2248,-0.0072,0.2176,1362.1136,0.148805,-435.26637,-435.257392,-435.256448,-435.300873,31.794,-1702.991027519,-1713.354338654,-1723.430250667,-1581.1482324981
gdb_81429,CC1C2CC1C1(C)CC21,3.1409,1.39401,1.2941,0.1145,88.98,-0.2399,0.0977,0.3377,1133.8845,0.207584,-351.122572,-351.11444,-351.113496,-351.154427,33.973,-2194.902235218,-2210.2416927231,-2223.282584761,-2039.1507363641
gdb_2105,CC1CCOCC1,4.5382,2.20672,1.62776,1.3187,67.35,-0.2438,0.089,0.3328,810.707,0.173694,-310.937414,-310.930499,-310.929555,-310.967853,26.989,-1750.076792843,-1762.623835298,-1773.293998334,-1624.805916155
gdb_117616,NC(CCO)(C#C)C#N,2.17796,1.08566,0.91284,3.6008,75.05,-0.2711,-0.0002,0.2708,1340.1545,0.133402,-417.961012,-417.950676,-417.949732,-417.996442,36.844,-1660.322925555,-1668.946154233,-1678.429070241,-1546.055419182
gdb_81699,OC1C2CC1OC=NC2,2.78135,1.62835,1.33524,1.7212,71.87,-0.2444,0.0305,0.2748,995.7488,0.149626,-439.073477,-439.066026,-439.065082,-439.105053,29.63,-1742.8240438211,-1754.1461887081,-1764.222100721,-1619.5047201231
gdb_70339,CC12OC1CC1OC21C,2.20513,2.09596,1.35436,3.2817,74.03,-0.2532,0.0706,0.3238,1008.4441,0.157869,-423.006787,-422.998582,-422.997638,-423.038889,32.417,-1849.579639955,-1861.3178233091,-1871.986731327,-1720.213012024
gdb_94164,CC1(OCC1O)C(N)=O,2.41469,1.41662,1.20813,1.7763,67.84,-0.2364,0.0291,0.2654,1102.7833,0.145963,-476.240856,-476.231268,-476.230324,-476.275524,35.071,-1711.1800199691,-1721.160550614,-1731.236462627,-1589.5449304271
gdb_27901,Cc1nc(nc(n1)O)O,2.04556,1.94888,1.00419,1.9068,66.33,-0.2716,-0.0332,0.2384,1101.6558,0.102631,-470.100388,-470.092699,-470.091755,-470.134034,27.95,-1462.845215746,-1470.462547497,-1478.16647549,-1366.950545384
gdb_26706,c1(c(c([nH]c1N)N)O)O,2.31306,1.5752,0.94722,1.09,68.99,-0.1652,0.0517,0.2169,1174.3922,0.124233,-471.209865,-471.200043,-471.199099,-471.243909,35.697,-1531.200398625,-1539.256359167,-1548.14627917,-1422.184515073
gdb_78181,CN1C2C1C(=O)CC2O,2.04509,1.75219,1.22506,3.3382,72.44,-0.2309,-0.0241,0.2067,1071.1547,0.146947,-439.072219,-439.063696,-439.062751,-439.105507,32.092,-1742.0346374991,-1752.684092738,-1762.759377242,-1619.789609209
gdb_17488,CC12COC3C(O1)C23,3.6179,2.49703,1.98474,2.2362,62.75,-0.2153,0.0778,0.2931,729.0547,0.130908,-383.693962,-383.687627,-383.686683,-383.723994,25.533,-1557.4698078921,-1567.715147335,-1576.605694847,-1449.302316508
gdb_26638,Cc1c(c(c[nH]1)C#N)O,3.36013,1.27487,0.92958,5.4555,76.89,-0.2096,-0.0085,0.2011,1187.9393,0.113276,-416.868737,-416.860072,-416.859128,-416.902135,31.367,-1602.7621524941,-1610.656843223,-1618.953767221,-1500.590509605
gdb_92459,OC1CC2COC1C2O,2.31434,1.77372,1.4672,1.9225,69.64,-0.2345,0.0621,0.2966,981.3886,0.16115,-460.157685,-460.14987,-460.148925,-460.189603,31.221,-1807.5936402741,-1819.5759246291,-1830.2442051381,-1677.855527015
gdb_41572,C1CC2C1C1CCC2O1,2.79191,1.72902,1.67588,1.4225,79.0,-0.2488,0.0735,0.3223,952.4919,0.187266,-387.089588,-387.082836,-387.081892,-387.120938,28.651,-2037.8712455131,-2052.2989324411,-2064.153832469,-1894.9177927141
gdb_124519,CC(C)c1conc1N,2.54514,1.33435,0.98683,3.4936,77.23,-0.2296,0.0083,0.2379,1241.4942,0.159424,-419.212272,-419.203151,-419.202207,-419.246097,34.248,-1817.6482169811,-1828.810974582,-1839.4798826,-1689.0025968911
gdb_91593,OC1CC2OC12CC=O,3.14988,1.12567,0.96092,3.628,68.65,-0.2502,-0.0269,0.2233,1228.7393,0.133617,-458.928921,-458.920285,-458.919341,-458.963153,31.481,-1664.3847913121,-1674.07478529,-1683.557701298,-1549.469695651
gdb_68059,CC12CC(O)(C1)C2C#N,1.99216,1.82656,1.14328,4.9684,77.11,-0.277,0.0272,0.3041,1102.0695,0.146887,-401.924284,-401.915663,-401.914719,-401.957148,33.009,-1785.8799463471,-1796.468533213,-1806.544445226,-1663.624877913
gdb_94138,CN1CCC1(C#C)C#C,1.91632,1.57052,1.31979,0.8356,84.74,-0.2236,0.0147,0.2382,1114.6819,0.14444,-364.710139,-364.700654,-364.69971,-364.743928,35.641,-1788.177884305,-1798.224930904,-1808.300842917,-1666.759285368
gdb_76876,CC1C2CC(C=C2)C1O,2.30883,1.86596,1.53803,1.4864,81.0,-0.2354,0.0083,0.2437,992.3023,0.185235,-387.099995,-387.092265,-387.091321,-387.131603,32.208,-2044.401731676,-2058.2157148021,-2070.07061483,-1901.6101761991
gdb_48309,O=CC1(C#C)C2CC1C2,2.15742,1.94281,1.18468,2.3301,79.92,-0.2492,-0.0344,0.2149,1044.9399,0.134701,-384.605712,-384.597711,-384.596766,-384.638221,30.892,-1734.919940457,-1745.009657668,-1754.491946167,-1619.435694133
gdb_87414,CC1NC11C2C3C1CN23,3.90688,1.35116,1.21766,2.7471,79.04,-0.2312,0.0749,0.3062,1080.3947,0.160389,-381.972265,-381.964778,-381.963834,-382.004,30.054,-1803.717517181,-1815.9062519971,-1826.575160015,-1674.0164269531
gdb_73762,CC1=C(CC(=O)C1=O)N,2.37591,1.61006,0.97136,7.8793,78.09,-0.2158,-0.0613,0.1546,1155.5568,0.123105,-437.950619,-437.941409,-437.940465,-437.984891,32.718,-1666.0721630131,-1674.5134140811,-1683.403334084,-1557.815565351
gdb_43418,O=C1C=CNCC2OC12,2.34127,1.91881,1.13625,6.3568,73.27,-0.2251,-0.0413,0.1838,1026.4869,0.126315,-437.882243,-437.874838,-437.873894,-437.914222,28.508,-1623.1656076291,-1632.7395124421,-1641.629432445,-1513.47013183
gdb_41433,C1OC23CCN4C2C1C34,3.67482,1.93535,1.52044,0.3312,74.03,-0.2298,0.084,0.3138,881.8895,0.151192,-401.882673,-401.876691,-401.875747,-401.91264,25.883,-1759.7686693481,-1772.013252465,-1782.089164478,-1635.6957073411
gdb_16299,OC1CN2CC12C#N,3.4139,1.81615,1.46776,3.5115,63.2,-0.2683,-0.0083,0.26,856.7626,0.107637,-378.680276,-378.673185,-378.672241,-378.711564,26.406,-1388.349229793,-1396.342439435,-1404.046994937,-1293.980661319
gdb_127198,CN1C(=N)ON=C1C#C,3.46653,1.37706,0.99168,3.8321,74.15,-0.2258,-0.0478,0.178,1111.767,0.099909,-432.824168,-432.815718,-432.814774,-432.857893,30.067,-1426.190532529,-1433.33095744,-1441.034885433,-1330.60145905
gdb_114689,CC12CC1OC(CO)O2,3.29241,1.26717,1.17409,2.3348,71.28,-0.2415,0.0901,0.3316,1136.2734,0.15821,-460.142556,-460.133923,-460.132979,-460.175975,32.828,-1798.1000566131,-1809.569038606,-1820.237946624,-1669.303834363
gdb_110999,CC12CC(OC1)C2CO,2.42996,1.39036,1.17663,1.649,77.69,-0.2418,0.0675,0.3093,1163.3186,0.183045,-424.201979,-424.193262,-424.192318,-424.235273,33.854,-1971.7217567691,-1984.915761003,-1996.770661031,-1829.732157794
gdb_23595,ON=C1C2NC2C2NC12,3.13301,1.49687,1.15146,2.7638,72.99,-0.2291,-0.0075,0.2217,1041.5807,0.126039,-433.960804,-433.95367,-433.952726,-433.992257,28.597,-1511.588232339,-1521.331564582,-1530.221484585,-1401.20249664
gdb_44960,O=C1CN2CC1NCC2,2.51443,1.79773,1.55492,1.6002,73.9,-0.2005,-0.0214,0.1791,948.9021,0.163481,-419.211644,-419.204596,-419.203652,-419.242874,28.931,-1817.254141329,-1829.717725087,-1840.386633105,-1686.980135384
gdb_107028,OCC12CC1C(O)C2O,2.97857,1.2397,1.04522,0.5127,71.1,-0.2516,0.0552,0.3068,1181.3698,0.158431,-460.120693,-460.111468,-460.110524,-460.154778,34.613,-1784.3808273461,-1795.4783240111,-1806.147232029,-1656.0025260901
gdb_42375,C1CC1NC(=O)CC#N,2.80103,1.03122,0.79297,1.2911,74.16,-0.2624,0.0098,0.2722,1407.6659,0.135387,-418.03856,-418.029301,-418.028356,-418.074625,32.498,-1708.984993487,-1718.284049358,-1727.766337857,-1595.115955329
gdb_10663,CC(=O)C1(CC1)C#N,2.71993,2.12107,1.32313,1.5905,66.8,-0.2687,-0.0348,0.2339,911.6733,0.117278,-362.691388,-362.683245,-362.682301,-362.724207,29.133,-1543.9262811451,-1552.148531572,-1560.446083079,-1444.141054983
gdb_88520,CN1CC1C1(CC1)C=O,2.56063,1.24205,1.14425,1.535,79.99,-0.2329,-0.0281,0.2048,1193.5534,0.16932,-403.107689,-403.098429,-403.097485,-403.142496,34.27,-1900.625614578,-1912.5903286811,-1923.852232704,-1766.218834359
gdb_91000,OC1CC2C3CC1C2O3,3.47583,1.55091,1.41103,2.5872,72.85,-0.2388,0.0715,0.3103,965.7965,0.162561,-423.009433,-423.002686,-423.001742,-423.040252,28.49,-1851.2400287691,-1863.8931202451,-1874.562028263,-1721.0683067911
gdb_61196,NC(CC#N)C(O)C#N,3.65949,0.8485,0.77891,3.2526,70.03,-0.2729,-0.0122,0.2607,1420.881,0.123219,-434.076559,-434.066722,-434.065777,-434.111871,34.389,-1584.225536634,-1592.2727120501,-1601.1620045441,-1476.261358166
gdb_123395,C#CCOc1n[nH]nn1,7.96141,0.81404,0.74193,0.6027,66.39,-0.2629,-0.0321,0.2308,1406.1816,0.089354,-448.857608,-448.849787,-448.848842,-448.891083,27.389,-1298.5702621451,-1305.2162099641,-1312.326514443,-1209.2016853831
gdb_11131,CCC1CC(C1)OC,5.94045,0.94196,0.89301,1.055,79.25,-0.2427,0.0859,0.3286,1392.6622,0.199259,-350.191571,-350.182239,-350.181295,-350.225818,33.991,-2005.3719268941,-2019.0685658371,-2031.517089379,-1859.9925243011
gdb_120273,COCC1C2CC2C1C,2.85321,1.02587,0.87771,0.7751,86.14,-0.2483,0.085,0.3333,1449.7892,0.205163,-388.249606,-388.239935,-388.23899,-388.284429,36.07,-2137.9413607611,-2152.314454406,-2165.354718935,-1983.796284947
gdb_5398,COc1ccccc1,5.06018,1.56809,1.2063,1.2422,75.11,-0.2155,0.0034,0.219,976.7483,0.132764,-346.664711,-346.657855,-346.656911,-346.695744,26.352,-1675.790394896,-1685.709429659,-1694.599977171,-1568.507063693
gdb_99060,CNC(=O)CC(C)C#N,4.10564,0.7457,0.69763,5.1317,78.05,-0.2641,0.0144,0.2785,1643.7532,0.157868,-419.264801,-419.254215,-419.25327,-419.301801,36.256,-1850.610637242,-1860.854094158,-1871.522374667,-1723.957358227
gdb_79235,CC12C3CC1(O)C(O)C23,2.13729,1.71791,1.61139,2.0375,74.96,-0.2418,0.0617,0.3035,995.075,0.158824,-422.979312,-422.971026,-422.970082,-423.0115,33.067,-1832.3388301801,-1844.0261853051,-1854.695093323,-1703.0261680231
gdb_62816,CC1(O)C2CC1(C2)C#C,2.28409,1.54534,1.34703,1.838,83.2,-0.2486,0.0466,0.2952,1075.3894,0.15755,-385.80799,-385.799198,-385.798253,-385.840792,34.819,-1861.5085860451,-1872.879049125,-1883.547329634,-1732.837238086
gdb_24890,C#Cc1cncc(=O)[nH]1,3.49983,1.2817,0.93814,4.034,80.98,-0.233,-0.0795,0.1534,1142.812,0.090363,-415.631432,-415.624155,-415.623211,-415.663296,27.548,-1454.193749163,-1461.182316896,-1468.293248884,-1364.43046924
gdb_131950,Cc1cnoc1N(=O)=O,2.70846,1.68901,1.04696,4.3402,65.47,-0.2935,-0.1066,0.187,1042.0128,0.088208,-489.78982,-489.782122,-489.781177,-489.823054,26.764,-1280.2319391291,-1286.955070555,-1294.065375034,-1190.816299192
gdb_122389,OCCCN1C2CCC12,4.32032,0.70768,0.69572,1.9876,82.99,-0.2313,0.0799,0.3113,1709.9323,0.194014,-404.290761,-404.281291,-404.280347,-404.326246,34.905,-2015.162322312,-2028.772365013,-2041.220261046,-1867.810031423
gdb_2024,C1C(=O)CC12CN2,7.59876,1.79373,1.66031,2.5522,58.1,-0.2424,-0.026,0.2165,746.2553,0.112831,-324.5518,-324.545426,-324.544482,-324.582384,23.914,-1360.1816058011,-1368.624739396,-1376.329922407,-1268.121015429
gdb_45194,N=C1OC2CC3CC12O3,3.55609,1.60814,1.35959,3.124,70.27,-0.2636,0.0003,0.2639,941.9471,0.125855,-437.800906,-437.794402,-437.793457,-437.831615,26.746,-1572.125908096,-1582.2651985181,-1591.154491012,-1461.633495867
gdb_10519,CCCC1(CC1)CC,2.56927,1.32949,1.02464,0.1475,85.29,-0.2609,0.0808,0.3417,1299.2601,0.222491,-314.272354,-314.26245,-314.261505,-314.307241,36.843,-2192.39721929,-2207.5126560821,-2221.146544125,-2034.304484357
gdb_103609,CCC1(C)CN(C)C1=O,2.56316,1.20129,1.07408,3.3287,84.34,-0.2386,0.0409,0.2795,1295.0906,0.192768,-404.385723,-404.37527,-404.374326,-404.421041,37.51,-2074.75183197,-2087.7450333241,-2100.192929357,-1927.2947470781
gdb_23781,c1c(c(=O)nco1)F,3.40442,2.38652,1.40301,4.8754,51.3,-0.268,-0.059,0.2089,758.7294,0.060844,-458.59138,-458.585487,-458.584543,-458.621726,21.382,-1111.9440654731,-1117.134192412,-1122.466763894,-1043.609590391
gdb_15163,C1CC1CC#CCO,7.95087,0.67791,0.65162,1.4309,77.68,-0.2406,0.0342,0.2749,1714.3492,0.152329,-347.751345,-347.742038,-347.741094,-347.788621,32.075,-1729.8113896881,-1739.96950538,-1750.0460449019,-1613.0746354
gdb_87338,CN1CC1(CC=O)C#C,1.92765,1.46273,0.98594,2.1456,79.71,-0.2367,-0.0271,0.2096,1238.1118,0.143442,-401.884242,-401.874377,-401.873433,-401.919573,35.354,-1760.753230969,-1770.561196639,-1780.637108652,-1640.0462272381
gdb_101139,CC(CO)C1=CCCC1,3.37952,0.84749,0.83625,1.3425,88.45,-0.226,0.0317,0.2577,1537.9511,0.205784,-388.307167,-388.297119,-388.296175,-388.342661,36.969,-2174.06140631,-2188.197929062,-2201.2388211,-2020.337389035
gdb_133847,CC12C3C1C1OC3C2=C1,3.71382,1.84662,1.78505,3.0836,74.43,-0.2064,-0.0116,0.1949,837.8578,0.136054,-384.564965,-384.558235,-384.557291,-384.595538,27.796,-1709.350831234,-1720.2381123841,-1729.721028392,-1592.651727486
gdb_116201,COC1OCCC1(C)C,2.23382,1.48283,1.16879,0.5131,81.41,-0.2546,0.081,0.3356,1209.4342,0.204756,-425.440707,-425.430637,-425.429693,-425.475324,37.369,-2121.183105407,-2135.305195452,-2148.34608749,-1966.652739067
gdb_14077,CC1OC11CNC1=N,3.78706,1.64832,1.362,3.9265,67.88,-0.2363,0.0155,0.2517,939.8087,0.129965,-379.891777,-379.883997,-379.883053,-379.923728,28.812,-1520.725390888,-1530.063352317,-1538.953899829,-1413.401899109
gdb_37511,C1C2C3C4CC(C2O4)N13,3.2875,2.21261,1.92317,0.6626,72.46,-0.2227,0.0879,0.3106,793.0362,0.153223,-401.917865,-401.912601,-401.911657,-401.947136,24.07,-1781.8519660761,-1794.5471006551,-1804.623012668,-1657.3422578051
gdb_115067,COC1CC=CC2NC12,3.15321,1.30319,1.02394,1.5605,80.64,-0.2278,0.013,0.2407,1207.2412,0.172339,-403.121745,-403.113402,-403.112458,-403.154823,32.066,-1909.445881082,-1921.986020938,-1933.247924961,-1773.9541378021
gdb_99995,COC(C)(C)C(O)C#C,2.14226,1.34838,1.03262,1.6323,80.48,-0.2518,0.0336,0.2854,1267.1979,0.17722,-424.178891,-424.167572,-424.166627,-424.214915,41.183,-1957.2338289771,-1968.795054793,-1980.649327312,-1816.9573295721
gdb_122162,CCCCC1(C)OC1C,2.8512,0.7538,0.67141,1.6867,90.32,-0.2539,0.0885,0.3423,1847.2764,0.225938,-389.494383,-389.482983,-389.482039,-389.531719,41.093,-2291.1985113401,-2306.2637474121,-2320.49063146,-2125.2594038711
gdb_48604,O=CC12CC(C1)C2C#N,2.66515,1.37838,1.07414,3.0282,74.87,-0.2639,-0.0489,0.2151,1113.7079,0.124443,-400.718593,-400.710769,-400.709825,-400.751557,28.892,-1657.1496125421,-1666.4612185931,-1675.351138596,-1548.32825678
gdb_17016,O=CC1C2CC1C2=O,5.87188,1.43446,1.37595,1.5469,62.99,-0.2532,-0.0426,0.2107,880.9697,0.10676,-382.505828,-382.499118,-382.498174,-382.536977,24.774,-1439.7566496001,-1447.9895676801,-1455.694123182,-1345.6610475411
gdb_31549,Cc1c(nc(o1)NC)N,3.24167,1.15719,0.86454,1.9242,78.21,-0.1692,0.0454,0.2146,1343.3769,0.147846,-435.306046,-435.296317,-435.295373,-435.340668,34.572,-1727.888074603,-1737.780126479,-1747.856038492,-1606.119953153
gdb_109375,CC1COCC=C1CO,2.29693,1.34874,0.89598,2.5323,81.27,-0.2305,0.029,0.2595,1319.769,0.182599,-424.226539,-424.217224,-424.21628,-424.260564,34.946,-1987.1333778091,-1999.952131661,-2011.807031689,-1845.602487913
gdb_4395,CC1=NC=NC(=N)N1,4.0096,1.97392,1.33373,3.3353,67.61,-0.2314,-0.0535,0.1779,874.2036,0.109913,-374.958329,-374.951364,-374.95042,-374.990005,25.223,-1401.954879931,-1410.026528198,-1417.7310837,-1307.469594783
gdb_51731,O=CCC1COC11CC1,3.36065,0.94258,0.80966,1.1566,76.64,-0.2352,-0.0284,0.2068,1418.3697,0.157083,-422.995382,-422.986311,-422.985367,-423.030682,32.583,-1842.4228998101,-1853.61766037,-1864.286568388,-1715.063045661
gdb_110648,COC1C2C3OC3C12O,2.52842,1.61367,1.22058,1.1995,68.03,-0.2246,0.0533,0.2778,1052.5008,0.132741,-458.846051,-458.837478,-458.836533,-458.879534,31.955,-1612.3831204821,-1622.112647527,-1631.594936026,-1496.99802058
gdb_113681,CNC(=O)C1NC1CO,3.85982,0.82978,0.76121,5.0504,74.89,-0.2453,0.018,0.2633,1539.0951,0.158854,-456.338098,-456.327969,-456.327025,-456.374487,35.32,-1759.929311652,-1770.458912672,-1781.12782069,-1632.636600966
gdb_31607,CCc1nc(cn1C)N,2.72974,1.24052,0.91974,2.9381,84.06,-0.1758,0.0389,0.2146,1324.735,0.171813,-399.37547,-399.365663,-399.364719,-399.410551,35.524,-1907.785492268,-1919.406331439,-1930.668235462,-1773.190459349
gdb_103318,CCC1(O)C2OC1C2=O,3.39584,1.2645,1.10001,3.9751,68.99,-0.2553,-0.0104,0.2449,1129.3115,0.132967,-458.900533,-458.891849,-458.890905,-458.933756,32.602,-1646.5710658201,-1656.2309393661,-1665.713855374,-1531.0228135781
gdb_79425,CC1C2C3OC2(C=O)C13,3.93346,1.22751,1.0621,4.5334,73.88,-0.2452,-0.0371,0.2082,1141.6309,0.133964,-421.736297,-421.728448,-421.727504,-421.768752,29.783,-1680.187350459,-1690.371821529,-1699.8547375371,-1564.413194977
gdb_34319,C#CC12CCC=C1CO2,2.35389,1.79703,1.3154,1.7089,80.55,-0.2445,-0.0027,0.2418,1015.8523,0.135621,-384.618895,-384.611128,-384.610184,-384.650953,30.511,-1743.1923916041,-1753.4289459211,-1762.911861929,-1627.4251387211
gdb_8185,OC1CN2CC1(O)C2,2.82999,2.55652,1.76537,2.1784,62.92,-0.2287,0.0573,0.2861,784.8612,0.143843,-400.956396,-400.949518,-400.948574,-400.986907,27.946,-1573.20271354,-1583.995240831,-1593.478784348,-1458.342211162
gdb_69067,CC12CC1(OC=N2)C#C,2.62917,1.68589,1.27123,1.1355,75.99,-0.2426,0.0059,0.2484,1010.1808,0.122979,-400.715169,-400.707112,-400.706168,-400.747428,31.095,-1655.0010217261,-1664.16641818,-1673.056338183,-1545.737272119
gdb_81913,CC1C(O)C(=O)C2CN12,2.48437,1.70981,1.26939,1.2434,71.97,-0.2398,-0.0338,0.206,1027.9445,0.14771,-439.079147,-439.070856,-439.069912,-439.111752,31.836,-1746.3820198511,-1757.177057178,-1767.252969191,-1623.708402914
gdb_98134,COC(=O)C(=O)CC=O,4.95669,0.76605,0.67837,3.5898,63.89,-0.2577,-0.0861,0.1716,1575.2821,0.10797,-494.941641,-494.931615,-494.930671,-494.979256,32.284,-1536.0334729431,-1543.073496414,-1551.370420412,-1436.356178329
gdb_34499,N#CC1=CC2(CO2)CC1,4.3275,1.00954,0.87636,3.9416,80.29,-0.2627,-0.0539,0.2087,1277.1541,0.124965,-400.760658,-400.752823,-400.751879,-400.793604,29.127,-1683.545778627,-1692.850482079,-1701.740402082,-1574.7131277031
gdb_10295,[NH3+]CC(C#N)C([O-])=O,8.53976,0.35784,0.34407,7.0253,62.28,-0.2791,-0.0446,0.2344,2975.3783,0.09901,-415.913664,-415.900539,-415.899595,-415.96373,36.4,-1398.126447522,-1402.3326403491,-1410.037195851,-1315.2852193781
gdb_103819,NC(=O)C1CC1(O)CO,2.88677,1.11248,0.94889,3.3419,69.81,-0.2364,0.0169,0.2534,1266.9939,0.146044,-476.241586,-476.231945,-476.231001,-476.276079,35.672,-1711.638101539,-1721.5853742071,-1731.66128622,-1589.893197922
gdb_42294,O=C(C#C)C1CNC1=O,2.74135,1.33429,1.00341,2.68,70.81,-0.2604,-0.0665,0.1939,1139.0696,0.099241,-436.678917,-436.670301,-436.669357,-436.71329,30.24,-1495.9193326091,-1502.956218535,-1510.660146528,-1401.097075128
gdb_72045,CC12CC3CN1C23C#C,2.48709,1.66663,1.29884,1.7119,84.82,-0.2291,0.0246,0.2538,1048.8872,0.146996,-364.72218,-364.714125,-364.71318,-364.754404,31.773,-1795.733720174,-1806.6781046431,-1816.753389147,-1673.3330696521
gdb_64574,OC1(C=O)C2CC2C1=O,2.65502,1.51246,1.25611,3.9936,67.56,-0.2433,-0.0573,0.186,1015.9511,0.110809,-457.754955,-457.746975,-457.746031,-457.787591,29.759,-1555.5621805321,-1563.886714926,-1572.183638924,-1453.0165422791
gdb_107427,CCC12NC1CC1OC21,3.07522,1.3898,1.17289,3.2419,77.97,-0.2333,0.0684,0.3017,1132.6984,0.171717,-403.112179,-403.104135,-403.103191,-403.144624,31.784,-1903.4431299881,-1916.170895035,-1927.432799058,-1767.5541735111
gdb_121308,CCCC1CCOC1=N,2.73218,1.03605,0.86161,2.8649,83.48,-0.2547,0.0295,0.2842,1451.8187,0.195334,-404.382488,-404.373051,-404.372107,-404.417408,34.748,-2072.7218403551,-2086.3525908531,-2098.800486886,-1925.0150068811
gdb_115132,COC1CNC(=N)C1=O,3.11815,1.29505,0.94818,4.7385,72.32,-0.2331,-0.0594,0.1737,1209.7814,0.135999,-455.152283,-455.143486,-455.142542,-455.186199,31.736,-1643.6713467311,-1653.259684251,-1662.742600259,-1528.19776806
gdb_73424,OC12COC3C4C(C14)C23,2.61902,2.3454,1.61112,0.9761,69.37,-0.2359,0.068,0.3038,849.1724,0.137686,-421.77047,-421.764038,-421.763094,-421.8008,27.316,-1701.631215516,-1712.704866839,-1722.187782847,-1584.523603409
gdb_45907,C1C=CNC(=O)C=CN1,2.51535,1.61726,1.08484,4.8998,79.09,-0.2043,-0.0147,0.1896,1094.4034,0.138878,-418.036699,-418.028696,-418.027751,-418.069294,30.552,-1707.817199238,-1717.9044064131,-1727.386694912,-1591.7707048501
gdb_130521,c1ccc2c(c1)nno2,4.01229,1.69696,1.19257,3.7382,73.13,-0.2596,-0.0664,0.1932,932.1506,0.0924,-415.645863,-415.640027,-415.639083,-415.675939,23.522,-1463.249331542,-1471.142139744,-1478.253071732,-1372.364065527
gdb_133187,Cc1c(n[nH]c(=O)n1)F,3.12876,1.4484,0.99614,3.1107,64.14,-0.2576,-0.088,0.1696,1074.5113,0.088928,-494.066428,-494.058881,-494.057937,-494.098875,27.505,-1344.975180204,-1351.793065489,-1358.903997477,-1255.100831188
gdb_92998,OC1CC=CC1OC=N,3.05613,1.19331,0.95776,2.8013,76.2,-0.2559,-0.0026,0.2533,1239.6343,0.147828,-439.086862,-439.078228,-439.077284,-439.12119,31.783,-1751.2232517861,-1761.8030535261,-1771.878965539,-1629.630832856
gdb_76465,CC1C(O)C11C2CC1C2,2.7795,1.4349,1.17789,1.4133,83.44,-0.2404,0.0655,0.3059,1139.943,0.182293,-387.013209,-387.004537,-387.003593,-387.046245,33.755,-1989.9427356021,-2003.1656052501,-2015.020505278,-1848.047262977
gdb_119627,OCCC12CC1COC2,4.02301,0.88911,0.82152,1.1945,78.4,-0.249,0.076,0.325,1447.6993,0.183087,-424.212771,-424.203793,-424.202848,-424.246882,33.694,-1978.493833897,-1991.5240582821,-2003.378330801,-1837.0169097751
gdb_116507,COC1CCOCCO1,2.93275,1.20886,0.94461,0.606,75.73,-0.2455,0.0867,0.3321,1292.2527,0.182812,-461.348484,-461.339372,-461.338427,-461.38262,33.639,-1926.9791100511,-1939.9246207211,-1951.7788932401,-1785.261849982
gdb_94037,OC1CCC(CC#N)=C1,4.32946,0.86355,0.78561,2.869,78.41,-0.263,-0.0095,0.2536,1434.4048,0.148077,-401.976651,-401.967778,-401.966834,-402.011215,32.296,-1818.7407101501,-1829.1711647481,-1839.247076761,-1697.5524070161
gdb_123724,c1c2c(no1)CC=CC2,3.56,1.57074,1.10448,3.1737,74.85,-0.2472,-0.0089,0.2384,1037.9598,0.127341,-400.764399,-400.75772,-400.756775,-400.79575,26.312,-1685.8932897961,-1695.9233936521,-1704.812686146,-1576.0597620171
gdb_98435,CC1(COC1)C(=O)CO,3.0203,1.08079,0.96802,2.7987,71.64,-0.2586,-0.0346,0.224,1278.3619,0.157062,-460.150983,-460.141418,-460.140474,-460.186736,34.125,-1803.3880749561,-1814.272218561,-1824.941126579,-1676.0564587121
gdb_100775,CC(CO)C(O)C1CC1,2.93923,0.85043,0.80858,0.3732,81.96,-0.2569,0.0743,0.3312,1561.8767,0.20355,-425.405745,-425.394781,-425.393837,-425.442221,39.819,-2099.2441357491,-2112.805232748,-2125.846124786,-1945.88030864
gdb_71994,CC12CN3CC1(C)C23C,1.87687,1.78168,1.64902,1.8849,86.54,-0.2118,0.0772,0.2889,1068.8742,0.193152,-367.157145,-367.147815,-367.146871,-367.190457,35.76,-2067.992932531,-2081.691454001,-2094.139350034,-1919.533088257
gdb_94486,OC1CNC1=NCC=O,4.10321,0.75093,0.66728,3.4397,73.48,-0.2406,-0.0215,0.2191,1623.2698,0.133453,-455.128845,-455.119141,-455.118196,-455.165494,33.056,-1628.963790789,-1637.982977646,-1647.465266145,-1515.205194215
gdb_107474,COC12CC1OC2(C)C,2.22864,1.56254,1.28933,2.0128,78.26,-0.2278,0.0747,0.3025,1124.2086,0.179245,-424.179486,-424.169758,-424.168814,-424.213533,36.62,-1957.6071968321,-1970.1667894671,-1982.021689495,-1816.0901121341
gdb_29691,Cc1cc(c(n1C)N)O,2.43492,1.52776,0.9547,0.6351,80.61,-0.1708,0.055,0.2258,1228.8104,0.158477,-419.237694,-419.227452,-419.226508,-419.272835,36.612,-1833.600750779,-1844.0600707911,-1854.728978809,-1705.780932533
gdb_79873,OC1C2C3COC2C13O,2.99137,1.60865,1.38606,1.5446,67.16,-0.2294,0.0701,0.2994,962.145,0.136206,-458.90823,-458.90071,-458.899766,-458.939769,29.884,-1651.4010025931,-1661.791296615,-1671.274212623,-1534.796025195
gdb_52816,CC#CC1(O)CC2NC12,2.96471,1.07313,0.91487,1.4437,81.47,-0.2271,0.0437,0.2709,1345.2532,0.145834,-401.86956,-401.86021,-401.859266,-401.905356,33.987,-1751.540143831,-1761.671276636,-1771.747188649,-1631.124931785
gdb_42041,C1CC2COCOCC12,2.86846,1.47914,1.07788,1.9313,77.62,-0.2503,0.0778,0.3281,1150.5258,0.185618,-424.213552,-424.205738,-424.204794,-424.24697,30.648,-1978.9839184261,-1992.744563287,-2004.599463315,-1837.072130567
gdb_24532,c1cnc-2ncnc2[nH]1,3.97474,1.8274,1.25185,5.756,75.07,-0.2503,-0.0819,0.1683,897.1518,0.09506,-411.85083,-411.845221,-411.844276,-411.880718,22.539,-1430.992858906,-1439.027484142,-1446.137788621,-1339.629431033
gdb_127117,Cn1ccc(n1)N(C)C,3.74237,1.11719,0.87951,1.3599,85.39,-0.1795,0.0357,0.2151,1355.1343,0.17125,-399.342103,-399.332379,-399.331435,-399.37734,34.463,-1886.847399465,-1898.520321883,-1909.782225906,-1752.35025795
gdb_76190,CC1C(C)(O)C1(O)C=O,2.13699,1.3963,1.16443,1.6665,74.96,-0.2441,-0.0365,0.2076,1169.4723,0.155293,-460.165442,-460.155422,-460.154478,-460.199828,37.098,-1812.4612275871,-1823.059854597,-1833.728762615,-1684.2718065401
gdb_53418,CC#CC1CC=CCO1,4.6632,0.8249,0.72334,1.006,87.07,-0.239,0.021,0.26,1588.7365,0.158704,-385.869698,-385.860478,-385.859534,-385.905495,33.101,-1900.2309114171,-1911.3328006451,-1922.001708663,-1773.438952913
gdb_19140,O=CC1(CC1)C1OC1,3.34889,1.69331,1.34507,2.9147,65.45,-0.2505,-0.0273,0.2232,933.9885,0.129032,-383.711305,-383.703575,-383.702631,-383.743673,28.117,-1568.352696479,-1577.722660867,-1586.613208379,-1461.651066119
gdb_110524,CC12C3CN1C(CO)C23,2.79224,1.38815,1.22019,3.1147,78.8,-0.2348,0.0823,0.3171,1119.3503,0.171761,-403.074828,-403.066649,-403.065705,-403.107389,32.133,-1880.0050413291,-1892.648092661,-1903.909996684,-1744.188875896
gdb_130232,NC1=NOC(=N)C(=O)O1,3.14404,1.54784,1.03911,4.2504,61.65,-0.2506,-0.0736,0.177,1035.3978,0.07696,-505.93341,-505.925753,-505.924809,-505.966377,27.785,-1221.731785095,-1227.591464137,-1234.10940012,-1138.525974222
gdb_74825,NC1=NC2CC2(O1)C#C,3.60416,1.31485,1.09132,1.2014,74.16,-0.2249,0.0223,0.2472,1090.0413,0.112546,-416.776672,-416.768917,-416.767973,-416.808582,30.599,-1544.990536409,-1553.456260328,-1561.753184326,-1441.885160128
gdb_93128,CC1CN=COC1C=O,2.01501,1.84713,1.28863,3.8002,72.09,-0.2495,-0.039,0.2105,1049.6884,0.147624,-439.104389,-439.095914,-439.09497,-439.137752,31.109,-1762.2216020291,-1772.9011777,-1782.977089713,-1640.023636914
gdb_2622,C(C=O)C#CC#N,16.37067,0.90804,0.87302,3.1893,61.99,-0.2805,-0.0635,0.217,1170.3131,0.064939,-322.1691,-322.161967,-322.161023,-322.201251,23.063,-1120.7191513291,-1125.131794617,-1130.464993608,-1056.383791104
gdb_64642,OC1(C=CCC1=O)C#C,2.20427,1.61237,1.41466,2.3984,72.77,-0.2485,-0.0381,0.2104,1002.9236,0.110191,-420.608888,-420.600423,-420.599479,-420.642079,31.714,-1600.579676192,-1608.60049623,-1616.897420228,-1498.6383291061
gdb_35919,N#CC1NCCC2CC12,3.02931,1.37108,1.05748,4.3259,79.27,-0.2455,0.0285,0.274,1147.4708,0.162789,-382.072511,-382.064734,-382.06379,-382.104808,30.508,-1866.622784395,-1878.629541601,-1889.298449619,-1737.274354225
gdb_24329,c1cnc2cocc2n1,4.0262,1.73125,1.21067,0.1166,74.56,-0.2236,-0.0799,0.1437,920.1879,0.093204,-415.650976,-415.645249,-415.644305,-415.680987,23.065,-1466.4577850591,-1474.418991742,-1481.52992373,-1375.531730959
gdb_111793,COC1C2COC1C2O,2.59893,1.44923,1.18664,1.6146,71.24,-0.2233,0.063,0.2863,1112.8018,0.159332,-460.115593,-460.107232,-460.106288,-460.148653,31.789,-1781.1805314461,-1792.820195887,-1803.489103905,-1652.159033465
gdb_29962,Cn1ccn(c1=O)C=O,3.66852,1.29409,0.96247,4.4486,70.68,-0.2184,-0.0307,0.1877,1152.9002,0.113244,-454.025904,-454.017724,-454.01678,-454.058981,29.175,-1564.710006734,-1572.908411819,-1581.205335817,-1462.080909784
gdb_34832,C#CC1C2CC1C2C#C,3.50439,1.16329,0.97286,0.5505,86.6,-0.2566,0.0341,0.2907,1212.64,0.134814,-347.433106,-347.425082,-347.424138,-347.465452,31.811,-1763.2839747661,-1773.359886779,-1782.842802787,-1647.9534681471
gdb_133839,OC12C3C1C1=CC3C2=C1,4.03697,1.85557,1.74599,0.9114,74.24,-0.2021,-0.0497,0.1523,800.6664,0.112512,-383.282668,-383.276594,-383.27565,-383.31254,25.939,-1532.5495429751,-1542.0713645411,-1550.368288539,-1428.7815171901
gdb_104994,CC(C#N)C1(CO)CO1,2.94923,1.1403,0.97975,2.7636,71.38,-0.2787,0.0259,0.3046,1237.5426,0.14607,-439.074209,-439.064773,-439.063829,-439.108765,34.279,-1743.283380409,-1753.3599199311,-1763.435831944,-1621.834033531
gdb_53569,CC#CCC1C2COC12,4.91992,0.71546,0.70382,1.5932,84.37,-0.2345,0.0636,0.2981,1682.3167,0.158088,-385.816966,-385.80769,-385.806746,-385.853187,32.949,-1867.141106829,-1878.2078555531,-1888.876763571,-1740.6152121411
gdb_82863,OC1C2CC3CC1OC23,2.49705,2.04507,1.75047,0.8847,72.37,-0.2433,0.0654,0.3086,884.5091,0.163166,-423.027385,-423.020797,-423.019853,-423.057925,28.117,-1862.5050703371,-1875.2579357441,-1885.926843762,-1732.158273348
gdb_65331,CC1(OC1C#N)C1CC1,3.09168,1.08133,1.01947,4.3106,76.69,-0.2893,-0.0003,0.289,1247.794,0.145988,-401.928886,-401.919841,-401.918897,-401.963207,33.144,-1788.767742765,-1799.090265815,-1809.166177828,-1667.426954944
gdb_39145,C1OCC11OCC2OC12,3.5555,1.40101,1.25437,2.6911,67.43,-0.2516,0.0699,0.3215,1021.1642,0.136374,-458.916215,-458.908919,-458.907975,-458.948369,27.767,-1656.4116619581,-1666.942517996,-1676.425434004,-1540.192602595
gdb_59058,CC(C)C1C(O)C1(C)O,2.07296,1.25156,1.01066,2.1964,82.33,-0.2297,0.0629,0.2925,1340.7236,0.202012,-425.41372,-425.402607,-425.401663,-425.449294,41.47,-2104.2485200241,-2117.7161181821,-2130.75701022,-1950.3186797971
gdb_95550,CC1OCC=CC2OC12,2.46598,1.76335,1.14576,2.5432,77.57,-0.2439,-0.0052,0.2387,1091.8621,0.159617,-423.004016,-422.995896,-422.994952,-423.036976,31.224,-1847.840812516,-1859.6323341351,-1870.301242153,-1719.0125873071
gdb_124770,CC(O)C1=CN=NC=N1,3.68333,1.21621,0.98823,1.4761,72.85,-0.2494,-0.079,0.1704,1168.7741,0.124839,-434.07604,-434.067999,-434.067055,-434.109357,29.458,-1583.899859463,-1593.074041043,-1601.963961046,-1474.68380054
gdb_23383,CC(=NO)C1C2CN1C2,3.72439,1.10273,0.98103,1.1708,79.58,-0.2306,0.0042,0.2347,1249.3346,0.158905,-419.083368,-419.074737,-419.073793,-419.117319,32.327,-1736.759796845,-1748.230033856,-1758.898941874,-1608.193242889
gdb_85067,CC1OC(=O)N(C)C1C,2.41148,1.55455,1.06956,4.9279,75.57,-0.2418,0.0594,0.3012,1178.9104,0.170758,-440.350406,-440.340981,-440.340037,-440.384556,34.454,-1916.2568637681,-1928.1174113771,-1939.3793154,-1781.181786464
gdb_17523,COC12CC3C1N3C2,4.66822,1.78196,1.64635,1.9868,67.07,-0.225,0.0733,0.2984,838.1089,0.142526,-363.778917,-363.771962,-363.771018,-363.810113,26.776,-1598.508896492,-1609.253733099,-1618.737276616,-1484.334261451
gdb_35539,N#CC1CC2OCC2=C1,4.58861,1.06092,0.96506,3.7692,75.77,-0.2634,-0.0229,0.2406,1194.5269,0.125664,-400.724352,-400.716992,-400.716048,-400.756466,27.989,-1660.763436873,-1670.3662071001,-1679.256127103,-1551.408698461
gdb_123456,C(C1CO1)C1=CNN=C1,5.08819,0.92149,0.81562,3.8069,74.28,-0.2354,0.0244,0.2598,1366.0998,0.138003,-418.001647,-417.993771,-417.992827,-418.035355,28.879,-1685.8217537701,-1695.988654588,-1705.471570596,-1570.473676899
gdb_101176,CC(CO)C1C2CC1C2,3.39889,0.95942,0.87783,1.2905,86.34,-0.2629,0.0783,0.3411,1432.2699,0.206066,-388.234092,-388.224809,-388.223864,-388.26851,35.503,-2128.206186135,-2142.822753272,-2155.863017801,-1973.806969176
gdb_82626,CC1C2OC3C(O2)C13O,2.38139,2.09807,1.54717,1.9911,65.07,-0.2293,0.0589,0.2881,905.6905,0.1366,-458.939722,-458.932505,-458.931561,-458.970943,29.149,-1671.1625160211,-1681.7429452701,-1691.225861278,-1554.357990761
gdb_75681,CC1C(=O)C2CC12C=O,2.85913,1.25874,1.06339,1.6624,74.95,-0.2526,-0.053,0.1996,1158.2656,0.133946,-421.831992,-421.823351,-421.822407,-421.865495,31.544,-1740.2368242141,-1749.924308156,-1759.407224164,-1625.120298164
gdb_98076,CN(C)C(=O)C(=O)CO,3.26016,1.00819,0.81018,3.9003,72.36,-0.2505,-0.0666,0.1839,1411.192,0.144465,-476.253373,-476.242759,-476.241815,-476.290417,35.773,-1719.0345501221,-1728.371256533,-1738.447168546,-1598.890421964
gdb_73515,CC12OCC=C1C1OC21,3.09436,1.75177,1.36833,1.6521,73.78,-0.2319,-0.0065,0.2254,953.2046,0.135328,-421.754866,-421.747524,-421.74658,-421.786228,29.27,-1691.8395650801,-1702.342183213,-1711.825099221,-1575.379542261
gdb_6072,CC(=O)OCC(=O)N,4.42141,1.25149,1.23062,2.8194,58.26,-0.255,0.0159,0.2709,1035.9462,0.116767,-437.005379,-436.996403,-436.995459,-437.040341,30.547,-1467.6067540381,-1475.30503445,-1483.602585957,-1368.6542323191
gdb_125512,Cc1ncn(n1)CC#N,4.10052,0.98513,0.89786,3.3026,72.02,-0.2698,-0.0127,0.2571,1292.8597,0.113826,-413.026506,-413.018192,-413.017248,-413.060893,28.735,-1540.888510076,-1549.002828955,-1557.299752953,-1438.977283422
gdb_27580,Cc1ncnc(n1)C#N,3.65045,1.28495,0.956,4.1861,72.51,-0.2935,-0.0973,0.1962,1140.6929,0.090442,-411.853148,-411.845463,-411.844519,-411.887012,26.529,-1432.447424768,-1439.17934132,-1446.290273308,-1343.578972679
gdb_1786,CC1NC1(C)CO,4.95259,1.72555,1.54319,1.7477,64.29,-0.2418,0.0631,0.305,867.5917,0.158678,-326.952797,-326.944295,-326.943351,-326.985399,30.662,-1611.125592446,-1621.787597865,-1631.864764896,-1493.589391692
gdb_122857,COCCCC(=N)OC,4.4741,0.54937,0.51346,1.7197,82.12,-0.2517,0.0318,0.2836,2197.6414,0.192072,-441.479342,-441.468254,-441.46731,-441.517217,37.825,-1996.822744278,-2009.4168499081,-2021.864745941,-1850.7141762271
gdb_106369,CC1OC2(CO)CC1C2,2.73676,1.39813,1.15332,2.3981,78.21,-0.2449,0.0832,0.3281,1157.0267,0.183248,-424.210318,-424.201883,-424.200939,-424.243054,33.551,-1976.95455432,-1990.3255160921,-2002.18041612,-1834.614805323
gdb_38938,C1C2CC3COCC2C13,2.99368,1.79501,1.5624,1.2412,80.9,-0.2437,0.0916,0.3353,949.867,0.187836,-387.087531,-387.081084,-387.08014,-387.117901,28.137,-2036.5804595001,-2051.199536673,-2063.054436701,-1893.0120478811
gdb_41591,C1CC2C1C1OCOC21,2.83891,1.75905,1.63574,1.1788,72.57,-0.2452,0.0686,0.3139,924.4146,0.162097,-422.992596,-422.985605,-422.984661,-423.024141,27.805,-1840.6746597361,-1853.1746390161,-1863.8435470341,-1710.958509292
gdb_33011,CCOc1ncncn1,5.39874,0.98562,0.84222,2.0349,73.42,-0.2685,-0.0459,0.2226,1336.9489,0.126344,-434.127733,-434.119852,-434.118908,-434.160909,28.121,-1616.3376822,-1625.61226522,-1634.502185223,-1507.033144508
gdb_73075,OC12COC1C2OC=O,3.55625,1.13849,1.01139,3.7095,62.21,-0.2559,0.0055,0.2613,1151.5566,0.11042,-494.854743,-494.84651,-494.845565,-494.887959,29.769,-1481.5041958611,-1489.6693429691,-1497.965639458,-1379.0664891561
gdb_21319,COCc1ncon1,7.22389,1.13886,1.04153,1.2358,59.53,-0.2664,-0.0284,0.238,1099.062,0.107339,-415.840236,-415.832861,-415.831917,-415.872957,24.996,-1352.04971667,-1359.864086247,-1367.568641749,-1258.324344921
gdb_90672,OC1CC2C1C21COC1,4.20388,1.02556,1.01834,2.0279,75.48,-0.243,0.0662,0.3092,1233.2613,0.15913,-422.958978,-422.950807,-422.949862,-422.991903,31.204,-1819.5790621741,-1831.3385808341,-1842.006861343,-1690.7288741501
gdb_61123,C#CCC(C=O)(C=O)O,2.46683,1.25054,1.01937,0.769,68.52,-0.2636,-0.0734,0.1903,1174.7764,0.107208,-457.737267,-457.727607,-457.726662,-457.772228,33.961,-1544.4628013401,-1551.7331206141,-1560.029417103,-1443.376121512
gdb_57640,CC(O)(CC1CN1)C#N,3.34633,0.97437,0.92698,2.1962,76.14,-0.2516,0.0111,0.2627,1329.8137,0.158012,-419.188431,-419.178747,-419.177803,-419.223101,35.608,-1802.687774912,-1813.4972449461,-1824.166152964,-1674.572399927
gdb_57114,OC(C#N)C1CCCO1,2.90623,1.2029,0.92695,4.6474,72.13,-0.2618,0.0129,0.2747,1252.4278,0.148008,-439.09685,-439.087967,-439.087023,-439.131227,32.076,-1757.4908116781,-1767.9143636771,-1777.99027569,-1635.929140689
gdb_23234,CC1C2CCC2C1=NO,2.728,1.37558,1.07793,0.8836,82.36,-0.2372,0.0069,0.2441,1179.0357,0.170674,-403.083936,-403.075169,-403.074225,-403.117585,33.548,-1885.7203933011,-1897.9944693411,-1909.256373364,-1750.5869576601
gdb_115840,CC1C2CCC(CO)N12,2.2793,1.55513,1.26123,1.0935,81.25,-0.2216,0.0663,0.2879,1126.2568,0.195476,-404.325078,-404.316045,-404.315101,-404.358654,34.77,-2036.6965486651,-2050.5808127991,-2063.028708832,-1888.1463430951
gdb_48513,O=CC12C3C4C3N1CC24,3.40279,1.66192,1.4475,3.0996,72.09,-0.2318,-0.0385,0.1933,916.1255,0.124942,-400.655166,-400.648522,-400.647578,-400.686471,26.255,-1617.3485991991,-1627.4006658701,-1636.290585873,-1507.4862060061
gdb_97936,CCC#CCC1CN1C,3.1879,0.72556,0.64154,1.0438,91.95,-0.2229,0.0559,0.2788,1844.4871,0.192403,-367.157902,-367.147241,-367.146297,-367.195369,37.777,-2068.467956844,-2081.3312638351,-2093.779159868,-1922.6154124651
gdb_66820,CC12C3C4N=C1NC2C34,2.77728,2.20904,1.82036,3.8618,75.76,-0.2084,-0.0454,0.163,833.4853,0.13675,-380.742568,-380.736048,-380.735104,-380.772887,27.709,-1659.923202322,-1670.941632853,-1680.424548861,-1542.7045211221
gdb_64902,NC1(CC1(N)C#N)C#C,2.01319,1.73672,1.11032,5.2266,76.63,-0.2452,0.0132,0.2584,1101.0751,0.122937,-396.876498,-396.867144,-396.866199,-396.910053,35.214,-1595.361311348,-1603.71220112,-1612.601493614,-1486.550623239
gdb_27003,c1coc(c1N)CC#N,3.23437,1.29498,0.96499,2.6166,72.1,-0.2031,0.0094,0.2125,1152.4392,0.113723,-416.844523,-416.83634,-416.835396,-416.877829,30.048,-1587.567649568,-1595.764799635,-1604.061723633,-1485.338275851
gdb_85728,CC1CC(C#N)N1C=O,1.82981,1.59149,1.02635,6.2031,74.99,-0.2647,-0.0005,0.2642,1198.6166,0.135451,-418.032275,-418.023286,-418.022342,-418.066922,31.652,-1705.0410994221,-1714.509582723,-1723.992498731,-1590.282253502
gdb_53011,CC#CC12CC1OCC2,4.22397,0.88246,0.82516,1.3056,85.85,-0.2169,0.0553,0.2722,1470.006,0.159123,-385.857863,-385.848901,-385.847957,-385.893272,32.743,-1892.8043424021,-1904.0681289521,-1914.73703697,-1765.7689104061
gdb_57606,CC(C)(CC#N)C1CC1,3.29292,0.96866,0.9173,4.0479,85.97,-0.2892,0.0346,0.3238,1381.9239,0.192774,-367.225089,-367.215032,-367.214088,-367.259971,37.833,-2110.6284040271,-2123.8707264541,-2136.318622487,-1963.1537488831
gdb_71249,CC12CC3CC1(O)C3O2,2.29102,2.08358,1.61999,2.1861,74.18,-0.2317,0.0707,0.3024,932.7042,0.159438,-422.992492,-422.984869,-422.983925,-423.023883,31.383,-1840.6093988001,-1852.7127923921,-1863.38170041,-1710.7966119701
gdb_75256,CC1=CCC23CC12CO3,2.79571,1.66849,1.37244,1.798,80.0,-0.2217,0.017,0.2387,1017.489,0.159947,-385.845593,-385.837972,-385.837028,-385.87721,30.65,-1885.1048069721,-1897.2100830911,-1907.878991109,-1755.6898608481
gdb_46210,O=C1CNC11C2COC12,3.1019,1.54676,1.22174,2.9096,70.48,-0.2253,-0.0278,0.1975,1014.9068,0.124023,-437.816126,-437.808629,-437.807684,-437.848406,28.379,-1581.676595076,-1591.192769061,-1600.082061555,-1472.169999486
gdb_23707,Cc1cnc(cn1)F,5.89515,1.52518,1.22084,1.7943,62.96,-0.2623,-0.0557,0.2066,911.5635,0.096076,-402.80538,-402.798752,-402.797808,-402.836621,24.076,-1370.293285827,-1377.688479392,-1384.800038889,-1282.667929067
gdb_132417,c1cnc(nc1F)C=O,3.79813,1.19675,0.91002,3.6926,64.89,-0.2676,-0.0915,0.1762,1134.7884,0.077904,-476.831549,-476.824655,-476.823711,-476.863472,24.801,-1346.533285051,-1352.873008478,-1359.390944461,-1263.323709124
gdb_12106,CC1(CC2CO2)CO1,4.5214,1.22388,1.09529,2.3871,67.5,-0.2628,0.079,0.3418,1108.7717,0.151935,-384.898236,-384.889889,-384.888945,-384.931606,30.34,-1685.3109614441,-1696.070858267,-1706.147397789,-1565.86713333
gdb_79157,OC1C2C3C1N2CC3O,3.69026,1.34625,1.16403,0.7065,71.41,-0.2276,0.0701,0.2976,1068.7814,0.148755,-439.011137,-439.00365,-439.002706,-439.042801,30.011,-1703.7051327611,-1715.004687324,-1725.080599337,-1580.441029855
gdb_61647,CN(CC1CC1O)C=O,3.2524,0.84875,0.78902,4.2401,77.22,-0.237,0.0357,0.2727,1507.6967,0.169707,-440.285748,-440.275788,-440.274843,-440.321774,35.505,-1875.6833868461,-1887.20821714,-1898.469493654,-1741.785516426
gdb_124106,C1c2c(non2)OCO1,3.7149,1.6485,1.17854,4.1766,59.1,-0.2748,-0.0482,0.2266,941.7735,0.091489,-489.829829,-489.82362,-489.822676,-489.860619,23.742,-1305.3379467101,-1312.995439037,-1320.1063710251,-1214.388674777
gdb_46610,C1CC(=O)C2=C1COC2,2.96482,1.50668,1.02436,3.4421,76.25,-0.242,-0.0446,0.1975,1120.069,0.137477,-421.864108,-421.85649,-421.855545,-421.89674,28.214,-1760.3899032581,-1770.719328907,-1780.201617406,-1644.7268168691
gdb_119435,CCCC12CC(=O)C1O2,5.046,0.80287,0.75905,3.365,77.23,-0.2422,-0.0257,0.2165,1538.151,0.15704,-423.011018,-423.001942,-423.000998,-423.045555,33.284,-1852.234630534,-1863.4262535491,-1874.095161567,-1724.3959870181
gdb_71956,CC12CC3OC(C1)OC23,2.89014,1.88527,1.63838,1.8471,72.88,-0.2535,0.0919,0.3454,910.2076,0.161888,-423.034364,-423.027661,-423.026717,-423.06498,28.387,-1866.8844556481,-1879.5651575201,-1890.2340655381,-1736.585349343
gdb_114893,CCC1OC2CCOC12,3.04756,1.25944,1.14548,0.7703,77.91,-0.2444,0.0857,0.3301,1192.938,0.183815,-424.223902,-424.215518,-424.214574,-424.257123,32.04,-1985.4786365761,-1998.881601307,-2010.736501335,-1843.443229444
gdb_71800,OC12CC3C4CN3C1C24,3.75222,1.72038,1.56881,2.6377,73.45,-0.2193,0.0737,0.293,891.1973,0.150865,-401.902234,-401.895992,-401.895048,-401.93231,27.308,-1772.0433728971,-1784.124803674,-1794.200715687,-1648.038809371
gdb_56205,C1C(CO1)OCC(=O)N,3.81086,0.86666,0.81008,1.906,68.49,-0.2422,0.0255,0.2678,1425.8569,0.146684,-476.215562,-476.20621,-476.205266,-476.25166,32.82,-1695.307807323,-1705.436430092,-1715.512342105,-1574.570055651
gdb_37126,C1C2C1C13CC21CCC3,3.53367,1.53469,1.43852,0.4553,84.24,-0.1893,0.085,0.2743,1012.0983,0.185216,-349.891048,-349.884021,-349.883077,-349.92181,30.538,-2049.9614614161,-2064.2172108781,-2076.072110906,-1906.8950569971
gdb_77540,CC1C2(C)CC1(N2)C#N,2.87458,1.31064,1.06632,4.8433,81.98,-0.2563,0.012,0.2683,1182.8402,0.159113,-382.027644,-382.01884,-382.017896,-382.060765,33.511,-1838.4683380921,-1849.8306435551,-1860.499551573,-1709.6369753381
gdb_81874,CN1C2CC2(O)CC1=O,2.93457,1.42448,1.09599,2.8015,72.76,-0.227,0.0258,0.2528,1117.0714,0.147413,-439.111009,-439.102497,-439.101553,-439.143912,32.41,-1766.3757116091,-1777.0320694471,-1787.10798146,-1643.889092354
gdb_88711,CC1OC1C1NC1C#N,3.53892,0.97912,0.83217,5.3166,74.46,-0.2756,0.0105,0.2861,1369.339,0.135036,-417.96861,-417.959725,-417.95878,-418.003274,31.821,-1665.0907389371,-1674.6244831741,-1684.106771673,-1550.34256067
gdb_87538,CC1NC11C2NC2C1=O,2.60631,1.56573,1.152,2.5664,74.51,-0.2379,-0.0265,0.2114,1083.9652,0.135624,-417.946602,-417.938432,-417.937488,-417.979444,30.669,-1651.280520865,-1661.262934037,-1670.745850045,-1535.3890212
gdb_82412,CC1C2OC2COC1=O,2.45284,1.8426,1.21309,4.6381,67.97,-0.2676,0.0119,0.2795,1022.8526,0.136174,-458.985824,-458.977912,-458.976968,-459.018586,29.592,-1700.0919359391,-1710.236246433,-1719.719162441,-1584.2544020481
gdb_56805,OC(C#N)C1=NCCN1,3.10569,1.18902,0.94888,5.4559,70.33,-0.2445,-0.0041,0.2404,1217.9464,0.125573,-434.082839,-434.07435,-434.073406,-434.116772,30.487,-1588.166293154,-1597.059350702,-1605.949270705,-1479.336779775
gdb_68424,CC12CC(C1)OC2C#N,2.61988,1.65751,1.27286,4.5562,75.43,-0.2673,0.0137,0.2811,1027.2703,0.148515,-401.944801,-401.937041,-401.936097,-401.976825,30.471,-1798.7545485001,-1809.8834206151,-1819.959332628,-1675.9723725061
gdb_110591,COC1C2C3NC2C13O,3.26613,1.34984,1.12021,2.3557,72.45,-0.2281,0.0813,0.3094,1121.6776,0.146968,-438.971258,-438.963156,-438.962212,-439.003992,31.007,-1678.68070135,-1689.5943378781,-1699.670249891,-1556.088033074
gdb_1146,CC1(C)CC1(C)O,3.37392,2.47593,1.88821,1.2791,67.97,-0.245,0.0744,0.3194,787.4978,0.168889,-310.914919,-310.906297,-310.905353,-310.94668,32.639,-1735.960977888,-1747.43686248,-1758.107025516,-1611.5196680981
gdb_68163,CC12CC(C1)C(=O)CO2,3.40514,1.43104,1.21232,2.6741,75.37,-0.2417,-0.0144,0.2273,1065.8398,0.159102,-423.039811,-423.031722,-423.030778,-423.072538,31.544,-1870.3024971711,-1882.1134715691,-1892.782379587,-1741.3280623651
gdb_79769,CC1C2C3CC4C1C2C34,2.82922,1.91352,1.70421,0.1102,83.93,-0.2467,0.0767,0.3234,928.8759,0.185321,-349.884946,-349.877976,-349.877032,-349.916688,29.218,-2046.1324014981,-2060.4239189731,-2072.278819001,-1903.6809558991
gdb_11098,O=CC1CC(O1)C#N,7.10365,1.14256,1.08406,4.0529,59.6,-0.2695,-0.05,0.2196,1031.199,0.094274,-398.587729,-398.580211,-398.579267,-398.620918,25.402,-1342.5460928651,-1349.3828034201,-1356.494362917,-1256.107983133
gdb_48316,O=CC1(C#C)C2CCC12,2.75015,1.49753,1.13818,2.1964,80.33,-0.2452,-0.0306,0.2147,1089.7502,0.134048,-384.632331,-384.623899,-384.622955,-384.6653,31.945,-1751.6236025281,-1761.4428633601,-1770.925779368,-1636.4280103441
gdb_109630,COC1C(C)C1(C)C#C,2.03297,1.30693,1.03865,0.7244,86.93,-0.2239,0.0538,0.2777,1298.0643,0.178667,-387.03778,-387.027015,-387.026071,-387.073123,39.122,-2005.361259241,-2017.2707525521,-2029.12565258,-1864.9134498791
gdb_43108,O=C1C2CC3OCC1C23,2.69743,1.93078,1.47932,2.7474,71.03,-0.2397,-0.0265,0.2132,913.4329,0.137746,-421.821118,-421.814273,-421.813329,-421.852929,26.798,-1733.4132913481,-1744.2277814541,-1753.710697462,-1617.2350200701
gdb_13540,CC(C#N)C1OC1C,2.99536,1.50547,1.14554,2.4029,68.67,-0.2809,0.0278,0.3087,1068.21,0.14049,-363.864689,-363.855883,-363.854939,-363.898553,31.059,-1652.33159844,-1661.914915888,-1671.398459405,-1539.831157411
gdb_102363,COC(CO)(C=O)C#C,1.76417,1.63089,1.14304,3.9546,71.12,-0.2557,-0.04,0.2157,1148.5182,0.130664,-458.908331,-458.897855,-458.896911,-458.944059,36.428,-1651.4643810021,-1659.99975842,-1669.482674428,-1537.488038805
gdb_51600,N=COC1CC1OC=N,2.47693,1.25312,1.01168,2.6087,71.62,-0.2545,0.0212,0.2757,1213.8867,0.134743,-455.102537,-455.093468,-455.092524,-455.137768,31.859,-1612.455284017,-1621.872939089,-1631.355855097,-1497.806879681
gdb_37550,N1C2C3C1C21OC=NC31,4.15529,1.76469,1.51422,1.5761,68.14,-0.2388,0.0022,0.241,849.0469,0.114986,-416.67312,-416.667382,-416.666438,-416.702992,24.101,-1480.010724441,-1489.742134013,-1498.039058011,-1375.626484818
gdb_101686,CC(CO)CC1(C)CC1,2.58109,0.90824,0.83693,1.2445,89.04,-0.2587,0.0794,0.3381,1563.4141,0.226965,-389.48197,-389.470958,-389.470014,-389.517997,41.135,-2283.409242123,-2298.717951687,-2312.944835735,-2116.648725373
gdb_111739,COC1C2CNC12C=O,2.4594,1.38864,1.13487,2.2422,75.35,-0.2224,-0.0302,0.1921,1140.7437,0.146635,-439.030845,-439.022092,-439.021148,-439.064571,31.828,-1716.072080133,-1726.577208302,-1736.653120315,-1594.1019007851
gdb_34893,N#CC1N2CC2C11CO1,2.39114,1.74531,1.22373,3.216,69.37,-0.262,-0.0032,0.2589,1004.1851,0.1125,-416.738827,-416.731395,-416.730451,-416.770898,28.071,-1521.242458304,-1529.9108676301,-1538.207791628,-1418.238110972
gdb_65489,NC1(CC2(CO2)C1)C#N,3.00922,1.21623,1.01932,1.3445,73.03,-0.2734,0.0192,0.2926,1179.1334,0.13558,-417.979375,-417.970874,-417.96993,-418.012694,32.106,-1671.845873322,-1681.620581015,-1691.103497023,-1556.25369545
gdb_79033,OC1C2C3C4CC4C2C13,4.64318,1.31643,1.25783,1.6742,77.68,-0.2459,0.0752,0.3211,1038.7658,0.161753,-385.823394,-385.816677,-385.815733,-385.854048,28.756,-1871.1747346811,-1883.8472789361,-1894.516186954,-1741.15549739
gdb_6164,CC(=O)C1OC1(C)C,3.57474,1.41549,1.27821,3.5488,69.68,-0.247,-0.0264,0.2205,1050.1498,0.149816,-384.951734,-384.942479,-384.941535,-384.985565,33.084,-1718.881437926,-1729.071556577,-1739.148096099,-1599.726891461
gdb_88202,CC1OC11CCCCC1,3.24931,1.17702,1.00133,1.6397,85.85,-0.251,0.083,0.3339,1300.4799,0.207076,-388.308122,-388.299292,-388.298348,-388.341281,34.841,-2174.6606774051,-2189.561506119,-2202.602398157,-2019.471426615
gdb_12749,CC12NC1CC2C#C,3.23138,1.7976,1.46772,2.2831,74.7,-0.2263,0.0515,0.2777,920.9469,0.141271,-326.651109,-326.643273,-326.642329,-326.682933,30.106,-1654.984078983,-1665.1767076701,-1674.660251187,-1541.459543266
gdb_96313,CC1=CC(O)CCOC1,2.08077,1.48863,0.93018,1.929,81.2,-0.2349,0.0113,0.2461,1293.3117,0.182635,-424.224851,-424.215763,-424.214819,-424.258486,34.917,-1986.0741426171,-1999.035341012,-2010.89024104,-1844.298524211
gdb_121884,CC[NH2+]CC(O)C([O-])=O,2.20491,1.05255,0.97325,4.4659,71.22,-0.2495,0.0162,0.2657,1367.4617,0.170791,-477.453261,-477.443427,-477.442483,-477.489004,35.375,-1844.1234492001,-1855.726718119,-1866.9886221421,-1709.7919700611
gdb_46293,O=C1OCC11CN=CN1,3.2678,1.37925,1.25841,3.1559,65.58,-0.2392,-0.0107,0.2284,1008.2838,0.114513,-453.972551,-453.965213,-453.964269,-454.004807,27.116,-1531.2305190571,-1539.9572867201,-1548.254210718,-1428.0862372181
gdb_6538,COC1(C)CC1(C)C,3.04358,1.63666,1.31628,1.0051,79.15,-0.2422,0.083,0.3252,1065.9239,0.196959,-350.192494,-350.182459,-350.181515,-350.226407,37.163,-2005.951117701,-2019.206617817,-2031.655141359,-1860.362127102
gdb_62021,CC(COC(N)=O)C=O,3.93372,0.71754,0.66273,3.4213,69.97,-0.2552,-0.0302,0.225,1666.3421,0.144883,-476.277066,-476.266613,-476.265669,-476.315347,35.546,-1733.902120859,-1743.3398562191,-1753.4157682321,-1614.5342213341
gdb_408,CC1(CN1)C=O,6.11932,3.04137,2.41582,3.0447,50.74,-0.2483,-0.0234,0.2249,553.6489,0.107129,-286.477365,-286.471021,-286.470076,-286.507087,22.432,-1217.321024334,-1224.893802946,-1232.005989952,-1133.846639609
gdb_115097,CC1CC=CCC1CO,2.49702,1.22955,0.9883,1.4348,86.39,-0.2331,0.0346,0.2676,1307.345,0.206657,-388.306651,-388.297194,-388.29625,-388.340545,36.373,-2173.7376116661,-2188.2449922371,-2201.285884275,-2019.0095799911
gdb_130229,NC1=NOC(=N)C(=N)N1,3.15887,1.4901,1.01563,3.7477,70.21,-0.2346,-0.043,0.1915,1083.6142,0.102796,-466.172617,-466.164848,-466.163903,-466.205119,29.391,-1347.294453468,-1354.86095699,-1362.564257474,-1250.321722644
gdb_92746,CC1CC=C(C)CC1O,2.87213,1.20705,1.01067,1.579,87.86,-0.2353,0.0261,0.2614,1307.597,0.20602,-388.322077,-388.312543,-388.311599,-388.355738,37.164,-2183.4175655,-2197.8766278781,-2210.917519916,-2028.543324228
gdb_24657,C1NC1C1=CN=CC=N1,4.47192,1.16556,0.9899,1.952,78.92,-0.2402,-0.044,0.1962,1171.6424,0.127721,-396.947123,-396.940047,-396.939102,-396.979233,26.756,-1639.679134473,-1649.459489747,-1658.348782241,-1529.961695859
gdb_29067,OC1=CC=CN=CC1=N,2.69168,1.68767,1.05371,2.9499,85.36,-0.2131,-0.0664,0.1467,1067.6183,0.114652,-416.81928,-416.811924,-416.810979,-416.851594,28.249,-1571.727439881,-1580.443539891,-1588.73983638,-1468.8755772361
gdb_112317,OCC1CC(=O)C2CC12,2.91059,1.21136,0.93883,4.3601,75.37,-0.2334,-0.0071,0.2263,1247.0066,0.159837,-423.041816,-423.033425,-423.03248,-423.075008,32.076,-1871.560652716,-1883.1821193961,-1893.850399905,-1742.8780095951
gdb_107743,OCC12OC3=NCC1C23,3.57637,1.35975,1.27019,2.9883,70.06,-0.2215,-0.0591,0.1623,1019.8178,0.122642,-437.737243,-437.729603,-437.728658,-437.769519,29.417,-1532.176802629,-1541.603242827,-1550.492535321,-1422.667697003
gdb_61829,CC(NC=O)C1OC1C,1.99271,1.41925,0.94129,3.0634,76.24,-0.2542,0.0245,0.2787,1290.203,0.168847,-440.297981,-440.287841,-440.286897,-440.333847,36.048,-1883.359704443,-1894.771583117,-1906.03348714,-1749.361432583
gdb_10025,CCC(C#N)C#CC,3.25254,1.08464,0.8487,4.0866,77.56,-0.265,0.022,0.287,1369.9595,0.139994,-326.723394,-326.713627,-326.712683,-326.75972,32.759,-1700.343567048,-1709.324475856,-1718.808019373,-1589.6440768491
gdb_24841,c1c[nH]cnc(=O)c1=O,2.56788,1.7788,1.19013,8.2134,69.54,-0.2318,-0.066,0.1658,979.0964,0.090982,-452.788953,-452.781699,-452.780755,-452.821081,26.599,-1416.363741589,-1423.36611452,-1430.477046508,-1326.51010037
gdb_89822,CC1CC2(CC2)CC1=O,2.7197,1.3309,1.09017,2.6634,82.1,-0.2326,-0.0143,0.2183,1198.8954,0.18258,-387.117999,-387.109281,-387.108337,-387.151518,33.903,-2055.6994037121,-2068.8934079461,-2080.748307974,-1914.1070179341
gdb_24586,C1CC(O1)C1=CC=CN1,4.68232,1.06826,0.97425,1.818,79.96,-0.1992,0.0324,0.2315,1238.3542,0.150189,-401.965488,-401.957778,-401.956834,-401.998549,29.196,-1811.7358271831,-1822.8960747481,-1832.971986761,-1689.6043780221
gdb_59090,CC(O)C1C(O)C1C=O,2.1384,1.27913,0.9393,3.8013,73.69,-0.2391,-0.0139,0.2252,1291.467,0.156344,-460.14852,-460.138542,-460.137598,-460.183741,36.268,-1801.8425202891,-1812.467502677,-1823.136410695,-1674.177069257
gdb_24333,c1c2c(co1)NC=NC2,3.83715,1.56994,1.12364,2.0767,72.87,-0.2021,0.0109,0.213,1001.8367,0.116443,-416.841334,-416.834567,-416.833622,-416.872718,26.381,-1585.566523367,-1594.652226178,-1602.948522667,-1482.131077352
gdb_116488,OCC1CCOCC=C1,3.16038,1.05894,0.83708,1.5351,81.62,-0.2384,0.022,0.2605,1389.6677,0.183435,-424.216875,-424.20782,-424.206876,-424.251098,34.004,-1981.0691308331,-1994.0510370251,-2005.9059370531,-1839.662487719
gdb_8337,OC1CC2(CCO2)C1,5.63339,1.24128,1.2312,1.3656,67.51,-0.2382,0.0703,0.3085,1035.2144,0.153522,-384.909038,-384.90132,-384.900376,-384.941493,29.186,-1692.0893136621,-1703.2439136461,-1713.320453168,-1572.071314813
gdb_65271,CC1(CO1)C1OCCO1,2.84892,1.51378,1.27689,0.2888,70.18,-0.2475,0.0894,0.3369,1060.2141,0.158823,-460.142761,-460.134107,-460.133163,-460.176693,31.687,-1798.2286959581,-1809.684500262,-1820.35340828,-1669.7543858251
gdb_92005,CC1OC2CC2C1C=O,2.56161,1.44975,1.12756,1.9518,74.92,-0.237,-0.0261,0.2108,1122.7941,0.158731,-423.020062,-423.01161,-423.010666,-423.053573,31.917,-1857.9098219301,-1869.4930105611,-1880.161918579,-1729.42735418
gdb_14814,O=CC1CCC1C#C,2.48034,1.9816,1.22192,2.9606,71.09,-0.2459,-0.0225,0.2234,980.128,0.128816,-346.565641,-346.557568,-346.556624,-346.598622,29.264,-1613.6230782661,-1622.7784345761,-1631.668982088,-1507.562134595
gdb_75856,NC1C(=O)NC=C1C#C,3.40803,1.25067,0.94842,3.6187,79.24,-0.2135,-0.0351,0.1784,1167.6861,0.11253,-416.811233,-416.802632,-416.801688,-416.844516,31.958,-1566.677874958,-1574.612726263,-1582.909650261,-1464.434068534
gdb_547,CCOCCO,8.61403,1.65582,1.48653,2.2344,54.23,-0.2599,0.0832,0.3431,833.3905,0.14179,-308.759185,-308.751559,-308.750615,-308.791113,25.975,-1405.751309381,-1415.185279687,-1424.077082217,-1303.656850099
gdb_55631,CC(=O)CC(C)(C)C#N,2.82301,1.00539,0.89392,3.2101,79.68,-0.2619,-0.0309,0.231,1387.5549,0.167194,-403.196281,-403.185525,-403.184581,-403.232889,38.164,-1956.2178919061,-1967.243852545,-1978.505756568,-1822.941255396
gdb_68407,CC12CC(CC1(C)O)O2,2.20125,1.83262,1.53537,2.7177,77.31,-0.234,0.069,0.303,1012.9882,0.181305,-424.215731,-424.206886,-424.205942,-424.248226,35.443,-1980.3512605371,-1993.4649436191,-2005.319843647,-1837.8602818711
gdb_8428,CC1(C)OC2CC2O1,3.86925,1.82438,1.78274,0.924,66.97,-0.2401,0.0886,0.3287,849.0293,0.152301,-384.931314,-384.923657,-384.922713,-384.962749,29.951,-1706.067704146,-1717.260582179,-1727.337121701,-1585.409646117
gdb_108822,CCC1=CC(O)C(C)C1,3.03662,1.00184,0.83202,2.0287,88.48,-0.2401,0.0154,0.2555,1491.5294,0.205428,-388.315108,-388.305074,-388.30413,-388.350185,37.644,-2179.0444552791,-2193.1897631571,-2206.230655195,-2025.0587667511
gdb_54229,CC1(CNC1=[NH2+])C([O-])=O,2.20088,1.63495,1.36939,8.3578,72.8,-0.2068,-0.0331,0.1737,1021.5826,0.13473,-455.162074,-455.153184,-455.15224,-455.195605,32.863,-1649.8152873501,-1659.3452665331,-1668.828182541,-1534.100117714
gdb_34278,N#CC12CN=C3OC1C23,3.83136,1.53512,1.23325,2.096,68.61,-0.2496,-0.0882,0.1614,935.8042,0.088067,-415.474231,-415.467418,-415.466474,-415.505335,26.333,-1355.548706854,-1362.828438763,-1369.939370751,-1265.308520091
gdb_73440,CC12COC3C=CC1C23,2.87397,1.89599,1.47775,1.6211,78.39,-0.2267,0.0064,0.2331,947.5614,0.161601,-385.887076,-385.880021,-385.879077,-385.918027,29.27,-1911.135762819,-1923.596209032,-1934.26511705,-1781.302895701
gdb_130290,C1C=Cc2c1c(no2)N,3.4189,1.59042,1.0943,3.8442,74.62,-0.2171,-0.0301,0.187,1036.5231,0.115177,-416.806556,-416.799654,-416.79871,-416.837621,27.478,-1563.743015365,-1572.744004461,-1581.040928459,-1460.107393979
gdb_10388,C1C(CO1)(C=O)C=O,2.51707,2.10737,1.41847,1.1384,59.13,-0.2663,-0.0664,0.1998,873.6027,0.104458,-419.659275,-419.651252,-419.650308,-419.693357,26.648,-1399.37017036,-1406.778541614,-1414.483097116,-1306.859028526
gdb_48496,O=CC12C3C1C1C3CC21,3.50726,1.56766,1.36622,3.4112,77.18,-0.2403,-0.015,0.2253,960.6003,0.137026,-384.62985,-384.623225,-384.622281,-384.660954,26.817,-1750.066752699,-1761.0199222941,-1770.502838302,-1633.70085623
gdb_4748,c1c(c[nH]c1C=O)O,7.21154,1.26372,1.07529,2.4881,67.1,-0.2115,-0.0457,0.1658,1002.6273,0.096469,-398.649172,-398.642159,-398.641214,-398.680339,25.897,-1381.1021283521,-1388.255730952,-1395.36666294,-1293.395195422
gdb_4115,CC1N(C)CC1=NO,3.48133,1.45652,1.0909,0.8087,73.52,-0.2194,0.0069,0.2263,1099.934,0.151713,-381.054664,-381.045833,-381.044889,-381.087832,32.099,-1622.595829457,-1633.0513844151,-1643.127923937,-1502.665054359
gdb_108577,CCC12CCCC1C2O,2.46691,1.30683,1.16226,1.3335,84.9,-0.2377,0.0666,0.3043,1231.7936,0.206779,-388.295967,-388.286687,-388.285742,-388.329615,36.014,-2167.0333055101,-2181.6517551741,-2194.692019703,-2012.1509066211
gdb_100955,CC(CO)C1(C)CC1O,2.08755,1.20652,0.98694,2.7551,81.51,-0.2462,0.0733,0.3194,1347.5347,0.203215,-425.40759,-425.396687,-425.395743,-425.44319,40.58,-2100.4018898541,-2114.001264902,-2127.04215694,-1946.488364861
gdb_109318,CN=C1OCC=C1CO,2.5802,1.24589,0.85354,1.5233,79.83,-0.2296,-0.0168,0.2128,1335.2843,0.146682,-439.100623,-439.091154,-439.09021,-439.136607,32.892,-1759.858403135,-1769.91423486,-1779.990146873,-1639.305139109
gdb_130214,NC1=NNN=C1C1CN1,3.14857,1.32125,0.99676,2.4918,71.92,-0.2143,-0.0027,0.2116,1154.6966,0.127749,-430.221281,-430.213298,-430.212354,-430.254382,29.507,-1514.164784293,-1523.374733886,-1532.264653889,-1404.45299326
gdb_62181,CC(CNCC#N)C#C,5.12563,0.59784,0.55456,3.5003,83.52,-0.2539,0.0175,0.2714,1920.6887,0.157289,-382.038151,-382.027745,-382.026801,-382.074521,36.575,-1845.0615751551,-1855.4186112,-1866.087519218,-1718.268989142
gdb_78162,CC1C2C(C)NC(=O)N12,2.27879,1.69917,1.33012,4.8744,75.35,-0.247,0.0346,0.2816,1051.7647,0.160255,-419.23261,-419.224071,-419.223127,-419.265491,32.578,-1830.4104950231,-1841.9384628621,-1852.60737088,-1701.172506437
gdb_113206,CC1(CC1CO)C1CO1,3.16894,0.96496,0.84093,2.8283,79.49,-0.2586,0.0755,0.334,1431.6337,0.180529,-424.183095,-424.17319,-424.172246,-424.218144,36.288,-1959.8718768131,-1972.320400355,-1984.175300383,-1818.9835561331
gdb_86361,CC1CC(C)C1NC=O,2.334,1.12827,0.96012,3.6358,84.09,-0.245,0.0311,0.2761,1361.2607,0.193827,-404.373417,-404.363464,-404.36252,-404.409107,36.524,-2067.0297062161,-2080.3366620701,-2092.784558103,-1919.8060546721
gdb_80242,CC1C2NC(=O)C1C2C,2.41126,1.56838,1.25687,3.8401,78.97,-0.2349,0.0235,0.2584,1102.5332,0.171989,-403.165905,-403.15753,-403.156586,-403.198353,32.969,-1937.156678522,-1949.6767380901,-1960.938642113,-1801.269604572
gdb_87797,CC1C2N1CC21CC1O,3.43434,1.0807,0.99634,2.6809,80.66,-0.2205,0.0748,0.2953,1287.3573,0.169986,-403.081087,-403.072334,-403.07139,-403.114201,33.904,-1883.9326201601,-1896.2154813261,-1907.477385349,-1748.463467204
gdb_25565,c1c(ocn1)CCC=O,6.3547,0.69764,0.66276,1.8424,72.4,-0.2439,-0.0317,0.2122,1608.7856,0.124132,-437.926093,-437.917732,-437.916788,-437.961004,28.815,-1650.6818772791,-1659.655883488,-1668.545803491,-1542.8262578681
gdb_91474,NC1CC2CC1(O2)C#N,2.61799,1.70268,1.26078,3.8128,72.44,-0.246,-0.0032,0.2428,1007.4058,0.138089,-417.992564,-417.98499,-417.984046,-418.024436,29.878,-1680.1220895231,-1690.478498059,-1699.961414067,-1563.621906128
gdb_34877,C#CC1C2OC2C11CO1,2.33408,1.73613,1.2039,0.3758,70.87,-0.2497,0.0341,0.2839,1023.0947,0.110221,-420.515424,-420.5077,-420.506756,-420.54774,29.511,-1541.9301750161,-1550.415979223,-1558.712903221,-1439.439757555
gdb_51686,N=C1CC(CO1)OC=O,5.55842,0.79443,0.72045,2.2936,68.76,-0.2738,-0.0069,0.2669,1478.9508,0.124293,-475.060611,-475.052297,-475.051353,-475.095021,29.31,-1598.417280178,-1607.420151801,-1616.3100718041,-1489.991255086
gdb_58541,CC(O)C1(C)CCC1=O,2.1069,1.43421,1.35752,2.0498,78.21,-0.2383,-0.0222,0.2161,1136.5583,0.180138,-424.242055,-424.232139,-424.231195,-424.27673,37.234,-1996.8698074531,-2009.3114283961,-2021.166328424,-1855.746798407
gdb_82491,CC12CC3C(O)C1C3O2,3.39518,1.40859,1.3824,2.1374,74.19,-0.2384,0.0703,0.3087,1023.6145,0.159883,-422.986002,-422.978499,-422.977554,-423.017409,30.829,-1836.5368653901,-1848.7155600621,-1859.383840571,-1706.734118704
gdb_93071,CC1CN=CNC(=N)O1,2.20942,1.76012,1.03476,2.2605,77.29,-0.2366,-0.0017,0.2349,1145.2011,0.149412,-435.285206,-435.276842,-435.275898,-435.318375,31.549,-1714.810787043,-1725.559388704,-1735.635300717,-1592.130895016
gdb_92325,CC1OC2CCC(C)=C12,2.26365,1.66682,1.07477,1.8207,86.13,-0.225,0.0145,0.2395,1188.6672,0.18242,-387.075959,-387.067158,-387.066214,-387.109179,33.738,-2029.3189253521,-2042.460846339,-2054.315746367,-1887.538914383
gdb_108860,CCC1=CC(C)OC1C,2.70465,1.12928,0.91408,1.5886,89.3,-0.2246,0.0233,0.248,1413.5417,0.204365,-388.315839,-388.305692,-388.304748,-388.351117,37.591,-2179.503164358,-2193.5775637191,-2206.618455757,-2025.6436051391
gdb_19235,CC1C2NC2C1C#N,3.13294,2.00037,1.55145,5.3941,68.46,-0.2487,0.0291,0.2779,856.9511,0.131414,-342.754519,-342.747177,-342.746233,-342.786057,27.553,-1571.270613329,-1580.8840512091,-1589.774598721,-1463.943984005
gdb_129160,N=C1NC(=NO1)C1CC1,5.44412,0.98989,0.89442,4.1591,73.41,-0.22,0.0044,0.2245,1282.607,0.12543,-434.051559,-434.043707,-434.042763,-434.084796,29.379,-1568.537811634,-1577.830592415,-1586.720512418,-1459.271551991
gdb_126229,CCc1c(nnn1C)N,1.9559,1.76504,1.00028,4.1764,79.35,-0.2049,0.0095,0.2144,1212.8589,0.159993,-415.396663,-415.387075,-415.386131,-415.431383,34.188,-1772.480119161,-1783.34920255,-1794.018110568,-1644.03592946
gdb_31138,CCc1c(c[nH]c1O)N,1.98571,1.66716,0.96978,1.0507,78.92,-0.1635,0.056,0.2196,1228.2523,0.159008,-419.23857,-419.228551,-419.227607,-419.273153,36.771,-1834.150448663,-1844.749703182,-1855.4186112,-1705.980480395
gdb_23896,C(=O)C#CC(F)(F)F,5.16736,0.8784,0.86516,1.725,46.69,-0.2961,-0.0972,0.199,1215.5933,0.043102,-527.665598,-527.657917,-527.656973,-527.700447,24.512,-977.3251872121,-980.504775315,-985.244350792,-918.7283967921
gdb_112950,CC(=O)N1CC(C1)OC,4.21968,0.84329,0.75023,3.6385,78.48,-0.2342,0.0328,0.267,1550.8709,0.168857,-440.291867,-440.281686,-440.280742,-440.328487,34.876,-1879.5231144171,-1890.909265222,-1902.171169245,-1745.997984343
gdb_38594,C1C2C3OC4CN(C13)C24,3.2066,2.20648,1.87916,0.7121,73.22,-0.2036,0.0909,0.2945,805.063,0.152459,-401.906388,-401.900917,-401.899973,-401.935826,24.648,-1774.6500452831,-1787.215285499,-1797.291197512,-1650.2451310151
gdb_16666,CC1CC2OC2C1C,2.99468,2.09413,1.49193,1.8343,73.36,-0.2535,0.0777,0.3311,920.1402,0.177974,-349.003533,-348.995769,-348.994825,-349.035515,30.376,-1887.719009466,-1900.622477033,-1911.885008565,-1754.28926076
gdb_81752,CC1C2OC2(C#C)C1C,3.17041,1.25621,1.05841,1.82,83.34,-0.2421,0.0214,0.2635,1197.7357,0.156583,-385.826383,-385.817207,-385.816263,-385.859837,34.945,-1873.0503590821,-1884.179858706,-1894.848766724,-1744.788146991
gdb_99586,CNC(C#N)C(C)C=O,2.2492,1.17416,0.81512,4.679,77.28,-0.2595,-0.0379,0.2216,1404.1969,0.156675,-419.216522,-419.205908,-419.204964,-419.253079,36.392,-1820.315130231,-1830.5410168951,-1841.209924913,-1693.383864729
gdb_93313,CC1CNC(=O)C1C#C,2.07881,1.68324,1.11092,3.8632,77.74,-0.2381,0.0201,0.2581,1131.8813,0.147597,-401.964867,-401.955961,-401.955017,-401.998435,33.388,-1811.3461440941,-1821.755890895,-1831.831802908,-1689.532841996
gdb_14416,OC12C3NC1C(=O)C23,3.49121,2.1974,1.79361,3.2723,57.68,-0.2249,-0.0056,0.2193,738.2544,0.095949,-398.532115,-398.525913,-398.524969,-398.562314,24.291,-1307.647807339,-1315.3103197381,-1322.421879235,-1219.333445697
gdb_46913,O=C1CCC2OC2CN1,3.22919,1.33983,1.0289,1.8328,71.49,-0.2444,0.0225,0.2669,1132.6913,0.149982,-439.103298,-439.095555,-439.09461,-439.135837,29.974,-1761.5369897101,-1772.675901969,-1782.751186473,-1638.821957179
gdb_126230,CCc1c(n[nH]c1N)C,1.8322,1.76407,0.97294,2.9462,82.39,-0.1986,0.0411,0.2396,1257.4346,0.171293,-399.362928,-399.352811,-399.351867,-399.398733,36.211,-1899.91527439,-1911.341585771,-1922.6034897941,-1765.7745579871
gdb_71264,CC12CC3C(OC1=N)C23,2.53572,2.0768,1.45319,2.8492,75.62,-0.2448,0.0275,0.2724,939.2337,0.149306,-401.939152,-401.931949,-401.931005,-401.970384,29.344,-1795.209750159,-1806.688144787,-1816.7640568,-1671.9305870371
gdb_45479,N=C1OC2COC3C2C13,3.1451,1.77695,1.56523,3.735,68.85,-0.2497,0.022,0.2717,885.9793,0.127436,-437.887693,-437.881423,-437.880478,-437.918342,25.597,-1626.585531679,-1636.871659207,-1645.760951701,-1516.05546891
gdb_120961,CCCC1OC2CC2O1,4.73347,0.84618,0.79551,0.8797,79.01,-0.2436,0.0942,0.3378,1532.3899,0.182037,-424.212459,-424.203566,-424.202622,-424.24668,33.41,-1978.2980510891,-1991.3816137391,-2003.2365137671,-1836.8901529571
gdb_17282,OC1CC1CC1CC1,4.64107,1.05567,0.99273,1.3239,74.98,-0.2511,0.0814,0.3325,1247.56,0.176612,-348.969693,-348.961119,-348.960175,-349.003436,32.137,-1866.484104906,-1878.8792901831,-1890.141821715,-1734.159399549
gdb_32650,CCn1ccnc1C#N,1.96947,1.87993,1.03642,5.7833,78.52,-0.2452,-0.0366,0.2086,1129.371,0.126197,-396.985752,-396.977557,-396.976612,-397.019344,29.488,-1663.919179634,-1672.997352337,-1681.886644831,-1555.131709358
gdb_131022,c1c(=O)nnn(n1)C=O,5.33321,1.14656,0.94368,4.0389,65.79,-0.2612,-0.1143,0.147,1102.4993,0.065,-484.826645,-484.819559,-484.818615,-484.859132,24.888,-1142.807468129,-1148.136902066,-1154.061842044,-1065.933850575
gdb_55153,CC(=O)C1OC2CC2O1,3.25668,1.36522,1.26118,2.1118,67.56,-0.2293,-0.0248,0.2045,1058.3271,0.134034,-458.948753,-458.940399,-458.939455,-458.982551,30.595,-1676.8295498001,-1686.6965013161,-1696.1794173241,-1561.642115233
gdb_54529,NC(=O)C12CC1OCC2,3.22117,1.34336,1.09751,4.0209,71.86,-0.2377,0.0271,0.2648,1114.9632,0.149007,-439.110001,-439.101835,-439.100891,-439.142745,31.53,-1765.7431825371,-1776.616658489,-1786.692570502,-1643.156789351
gdb_109421,CCN1C(=O)C=CC1=O,2.14608,1.848,1.07432,1.0189,72.12,-0.2679,-0.0922,0.1757,1096.0569,0.124748,-437.968493,-437.960161,-437.959217,-438.002446,29.981,-1677.2882588791,-1686.280462849,-1695.170382852,-1568.831485846
gdb_85155,CC1CC(=O)N1C(N)=N,2.08357,1.74782,1.02187,0.6596,76.12,-0.2346,-0.0035,0.2312,1164.1681,0.148184,-435.316776,-435.307809,-435.306865,-435.350414,33.581,-1734.621246173,-1744.9914599071,-1755.0673719201,-1612.235655867
gdb_66342,CC1(OCCC=C1)C=O,2.76434,1.28858,1.23588,2.5254,78.1,-0.2347,-0.0296,0.2052,1129.475,0.157959,-423.044321,-423.035487,-423.034542,-423.078014,33.057,-1873.1325627611,-1884.476042954,-1895.144323463,-1744.764301649
gdb_113722,CCC1CC1C(O)C#N,3.45487,0.85462,0.74957,3.8424,80.5,-0.2897,0.0134,0.3031,1550.5622,0.169442,-403.146222,-403.136084,-403.13514,-403.182091,36.287,-1924.8054188751,-1936.2191800761,-1947.481084099,-1791.0650532141
gdb_102031,CCN(C=O)C(=N)OC,2.21931,1.3529,0.90236,2.0351,75.98,-0.2478,-0.0049,0.2429,1322.4567,0.157641,-456.370586,-456.360429,-456.359484,-456.406988,35.303,-1780.3158240441,-1790.827854812,-1801.496135321,-1653.031270975
gdb_29117,OC1=COC(=N)C(=O)O1,3.11605,1.52024,1.02213,3.6403,61.01,-0.2282,-0.0678,0.1603,1042.2881,0.076225,-509.783306,-509.775489,-509.774545,-509.816504,27.828,-1288.4152839981,-1294.175189109,-1300.693125092,-1205.7146178701
gdb_18416,O=C1CC2C(C#C)N12,3.35858,2.04541,1.66324,3.6861,63.84,-0.2514,-0.0212,0.2302,788.8178,0.094317,-361.402185,-361.395336,-361.394392,-361.433233,25.83,-1362.791415732,-1370.0485573171,-1377.160116814,-1275.265832903
gdb_118840,CCCC1(C)CC1CC,2.46056,0.82681,0.69826,0.0842,97.48,-0.2536,0.0865,0.3402,1821.6858,0.250297,-353.562456,-353.550939,-353.549995,-353.599562,42.465,-2470.248164346,-2487.0177148621,-2502.43059092,-2291.049791707
gdb_19992,N#CC1CC1C1CO1,3.59688,1.69245,1.33396,5.5222,65.63,-0.2823,0.0305,0.3128,916.8836,0.118999,-362.637192,-362.629822,-362.628878,-362.669337,26.714,-1509.9178033811,-1518.625118265,-1526.922669772,-1409.709636153
gdb_97769,CC1(C)CC1C#CCO,3.57914,0.69759,0.64795,1.9814,90.82,-0.236,0.0324,0.2684,1812.8781,0.18001,-387.053657,-387.042988,-387.042044,-387.090329,38.45,-2015.3242196341,-2027.2939538091,-2039.148853837,-1875.7103697331
gdb_29468,c1coc2c1C(=NC2)N,3.40515,1.60292,1.09828,2.4457,73.14,-0.2135,0.0018,0.2153,1028.5382,0.115996,-416.842222,-416.835397,-416.834452,-416.873216,27.219,-1586.123751359,-1595.173058648,-1603.469355137,-1482.443576834
gdb_66,CC(O)C#C,8.55919,3.89952,2.91869,1.3582,44.03,-0.2665,0.0336,0.3001,444.6452,0.088908,-231.108368,-231.102292,-231.101348,-231.137061,21.306,-1038.566928067,-1044.530773603,-1050.458223617,-970.567542791
gdb_94148,OC1CCC1(C#N)C#N,1.97882,1.52749,1.31049,4.7081,70.37,-0.2995,-0.0165,0.2831,1056.6254,0.112403,-416.81529,-416.806798,-416.805854,-416.848488,30.965,-1569.2236789711,-1577.2269287571,-1585.523852755,-1466.9265342821
gdb_108210,OCC12CCC(CC1)C2,2.94081,1.3301,1.21919,1.2875,84.03,-0.2608,0.0759,0.3367,1154.5031,0.209102,-388.314204,-388.305944,-388.305,-388.346681,33.517,-2178.4771871431,-2193.7356959871,-2206.776588025,-2022.8599752151
gdb_6886,CC1N(C=O)C1(C)C,2.91803,1.61252,1.40667,3.7819,73.7,-0.2437,0.0112,0.255,1003.6671,0.162882,-365.073016,-365.063746,-365.062802,-365.10634,33.539,-1782.716045969,-1793.785304729,-1804.454840256,-1656.505788308
gdb_18197,C#CC1OCC2NC12,4.36705,1.76013,1.4441,3.1157,66.89,-0.2441,0.0389,0.283,863.6329,0.119336,-362.592978,-362.586089,-362.585144,-362.624055,26.392,-1482.1731204551,-1491.182267168,-1499.479191166,-1381.294773615
gdb_128101,Cc1c(c(n[nH]1)C)NC,1.88985,1.78294,0.98494,1.6349,82.86,-0.1993,0.0337,0.2329,1247.4499,0.17114,-399.353237,-399.343151,-399.342207,-399.388788,35.711,-1893.834084671,-1905.279848831,-1916.541752854,-1759.533980982
gdb_61988,CC(COC(C)=N)C#C,3.74671,0.76346,0.66735,1.8282,83.36,-0.2621,0.0306,0.2927,1701.5257,0.167719,-403.132252,-403.121532,-403.120588,-403.168961,37.929,-1916.0391181451,-1927.087669108,-1938.349573131,-1782.8258600441
gdb_132334,FC1=CC(=N)OC(F)=N1,2.05908,1.83654,0.97073,0.786,58.1,-0.2499,-0.0587,0.1912,1046.0339,0.065076,-537.971732,-537.965017,-537.964073,-538.00331,24.923,-1201.263696533,-1206.826563818,-1212.751503796,-1124.3543109661
gdb_14716,CCOCC#CC#N,9.96934,0.62099,0.59107,5.647,77.1,-0.2774,-0.0501,0.2273,1793.5582,0.116946,-362.638332,-362.629363,-362.628419,-362.672991,29.896,-1510.633163641,-1518.337091634,-1526.634643141,-1412.002554039
gdb_87264,OC1CC1(O)CCC=O,4.76346,0.67897,0.65437,4.0591,73.4,-0.243,-0.016,0.227,1693.9168,0.155717,-460.148143,-460.138178,-460.137234,-460.183882,35.968,-1801.6059493961,-1812.239089401,-1822.907997419,-1674.265548026
gdb_101958,OCC(C1CO1)N1CC1,2.74645,1.25495,1.09207,2.2325,75.13,-0.2241,0.0764,0.3005,1195.8917,0.170761,-440.213077,-440.204205,-440.203261,-440.247316,33.289,-1830.0816803071,-1842.289240393,-1853.551144416,-1695.062451304
gdb_22615,CC1C2OC2(C)C1=NO,2.28959,1.57092,1.03381,1.7072,76.24,-0.2469,0.0021,0.249,1173.0001,0.144832,-439.010832,-439.001633,-439.000688,-439.044454,34.214,-1703.5137425161,-1713.7390016711,-1723.814286175,-1581.478302232
gdb_84968,OC1CC(=O)C(=O)C1O,2.55254,1.48231,1.07657,2.7368,61.67,-0.2405,-0.1014,0.139,1078.3413,0.111119,-494.919918,-494.91149,-494.910545,-494.953216,31.082,-1522.4020949361,-1530.4448777891,-1538.7411742781,-1420.015843969
gdb_81130,CN1C2CC1(CC#N)C2,2.84885,1.35372,1.13007,3.4755,80.13,-0.225,0.0303,0.2553,1133.3744,0.159213,-382.010361,-382.001876,-382.000931,-382.043688,32.256,-1827.623100045,-1839.185580879,-1849.853861388,-1698.921004145
gdb_4299,Cc1cc[nH]c(=O)c1,3.82636,1.83266,1.24872,4.2198,71.72,-0.2128,-0.0309,0.1819,931.7077,0.120942,-362.74464,-362.737679,-362.736734,-362.775778,26.432,-1577.3423904131,-1586.3063564781,-1594.603280476,-1476.5023216221
gdb_112210,OCC1NC(=O)C11CN1,2.61035,1.3854,1.01351,5.308,69.67,-0.2402,0.0194,0.2597,1155.5648,0.135768,-455.121738,-455.112901,-455.111957,-455.155561,32.212,-1624.504084326,-1634.0673214861,-1643.550237494,-1508.972147318
gdb_84194,OC1C=C(NC1=N)C#C,3.78377,1.11207,0.88914,3.3422,79.43,-0.2199,-0.0396,0.1803,1240.3789,0.112043,-416.785948,-416.777575,-416.776631,-416.818901,31.732,-1550.8113098931,-1558.8892332501,-1567.186157248,-1448.360425499
gdb_43944,O=C1OC23CC(C=C2)C13,3.62138,1.52927,1.49363,4.1497,69.65,-0.2508,-0.028,0.2228,910.1082,0.113062,-420.52582,-420.519495,-420.518551,-420.55634,26.218,-1548.4537585801,-1557.817447878,-1566.114371876,-1444.836334955
gdb_64050,CC1(CC=CNC1=O)C,2.24951,1.76036,1.27007,2.8332,80.61,-0.2163,-0.0022,0.2141,1073.6518,0.171583,-403.210069,-403.201224,-403.20028,-403.242969,34.46,-1964.869985998,-1977.0951163361,-1988.357020359,-1829.2665461161
gdb_101035,CCC1(CO1)C(O)CO,2.77381,1.07641,0.85509,2.6021,74.12,-0.2546,0.0738,0.3284,1397.5006,0.181018,-461.33937,-461.329515,-461.328571,-461.374123,36.981,-1921.2599930251,-1933.739264508,-1945.5941645361,-1779.929906009
gdb_104971,CCC1(CN1)C(=O)C=O,1.84493,1.51338,1.30861,2.3863,72.76,-0.2412,-0.0859,0.1554,1125.905,0.144606,-439.071299,-439.061472,-439.060528,-439.107057,34.166,-1741.4573292191,-1751.288512722,-1761.364424735,-1620.762248159
gdb_117613,COCC(C#C)(C#C)O,2.21657,1.18731,0.96024,2.5689,77.09,-0.264,0.014,0.278,1304.166,0.130718,-421.727336,-421.716947,-421.716003,-421.762735,37.315,-1674.56424231,-1683.1548405201,-1692.637756528,-1560.6374733241
gdb_121816,COCCC(C)(O)C#N,3.36425,0.74621,0.70304,3.8788,76.87,-0.2642,0.0168,0.281,1674.1117,0.167476,-440.285245,-440.27434,-440.273395,-440.321777,38.178,-1875.367749819,-1886.299584108,-1897.560860622,-1741.7873989531
gdb_85644,CC1CC(C#C)C(=O)N1,1.99802,1.65553,1.17326,3.9028,77.76,-0.2387,0.0216,0.2603,1121.7161,0.147671,-401.966797,-401.957973,-401.957029,-402.000393,33.291,-1812.5572364641,-1823.0184390031,-1833.094351016,-1690.7615046181
gdb_113685,COC(=O)C1CC1CO,3.65975,0.85166,0.77858,1.5129,74.0,-0.2577,0.0102,0.2679,1511.0998,0.157651,-460.176918,-460.166885,-460.165941,-460.212864,34.888,-1819.6625208711,-1830.252990264,-1840.921898282,-1692.452013864
gdb_18438,CC1OC2C(C#C)C12,3.12426,2.01405,1.55534,1.7731,70.62,-0.2313,0.0461,0.2774,863.2565,0.128972,-346.52476,-346.517217,-346.516272,-346.556256,28.892,-1587.9698828371,-1597.457818917,-1606.34773892,-1480.977088301
gdb_44508,O=C1CC2C3OC2C3O1,4.42561,1.41569,1.22312,2.6048,64.22,-0.2597,-0.0029,0.2568,969.9124,0.113964,-457.73307,-457.726737,-457.725793,-457.763979,25.321,-1541.8291460671,-1551.1871877841,-1559.4841117821,-1438.199799771
gdb_120214,COCC1C2OC1C=C2,4.71564,0.93638,0.91206,1.4247,76.18,-0.235,-0.0003,0.2348,1352.301,0.158929,-422.95729,-422.949056,-422.948112,-422.99076,30.995,-1818.5198269821,-1830.239812575,-1840.908720593,-1690.0116313631
gdb_52019,C(C=O)OC(C#N)C#N,2.80991,0.87,0.68807,2.3684,64.45,-0.2853,-0.0569,0.2284,1499.2369,0.085665,-452.736175,-452.726803,-452.725859,-452.772196,30.392,-1383.2450715871,-1388.918380456,-1396.029312444,-1295.8343229051
gdb_4960,Cc1ccccc1O,3.2577,2.20484,1.32579,1.5832,74.53,-0.2143,0.0056,0.22,899.0706,0.131985,-346.681057,-346.673905,-346.672961,-346.71202,27.851,-1686.0476570101,-1695.7809491091,-1704.671496621,-1578.7204001771
gdb_70389,CC12CN1CC2(O)C#N,2.50433,1.54129,1.3357,2.8163,72.67,-0.2536,0.0028,0.2564,1028.3363,0.134587,-417.972071,-417.963349,-417.962405,-418.005045,32.766,-1667.2625475861,-1676.8985757901,-1686.381491798,-1551.453879109
gdb_122278,OCCCC1(CN1)C=O,2.70295,0.84476,0.71586,3.6669,76.51,-0.2478,-0.0243,0.2235,1606.3597,0.168944,-440.26213,-440.252002,-440.251058,-440.298189,35.787,-1860.8628792841,-1872.2822880661,-1883.544192089,-1726.9857166611
gdb_118177,CC(CCO)CC(N)=O,4.06258,0.61899,0.59535,2.2189,79.43,-0.245,0.0332,0.2782,1908.3542,0.19167,-441.522136,-441.510591,-441.509647,-441.560433,40.179,-2023.6763644241,-2035.983698441,-2048.431594474,-1877.832605171
gdb_62957,CC1(C)N2CC2C11NC1,2.12542,1.8132,1.43693,1.4003,82.32,-0.2342,0.072,0.3062,1050.2755,0.182011,-383.20252,-383.193718,-383.192774,-383.235234,34.761,-1947.861982062,-1961.0026480311,-1972.857548059,-1805.404261373
gdb_109405,CC12OC1C(=O)C2CO,2.46736,1.43001,1.06198,3.5778,68.71,-0.249,-0.0386,0.2103,1149.0944,0.133636,-458.934934,-458.92608,-458.925136,-458.968631,32.417,-1668.1580029291,-1677.7111999451,-1687.1941159531,-1552.907189953
gdb_102537,CN(C=O)C(CO)CO,2.06983,1.23655,1.06108,4.4225,72.49,-0.2423,0.0208,0.2631,1259.1315,0.170095,-477.429753,-477.419578,-477.418634,-477.465326,36.37,-1829.3719676281,-1840.761255978,-1852.023160001,-1694.933811959
gdb_82138,CC1C2CC2N1CC=O,3.24555,1.09988,0.94797,2.9402,79.56,-0.2171,-0.022,0.1951,1283.0538,0.169296,-403.105623,-403.096624,-403.09568,-403.140017,33.467,-1899.329180984,-1911.4576749361,-1922.719578959,-1764.6632395481
gdb_108113,OCC12OC3CC1C2C3,3.3785,1.40525,1.3584,2.2018,73.4,-0.2379,0.0848,0.3227,1028.784,0.16182,-423.024408,-423.017141,-423.016197,-423.056147,29.484,-1860.6369760441,-1872.96376284,-1883.632670858,-1731.042562346
gdb_22895,CC1CNC(=O)C1=NO,2.1835,1.67972,0.98296,3.7233,73.97,-0.234,-0.0385,0.1955,1167.8043,0.136349,-455.144805,-455.136109,-455.135165,-455.178349,32.163,-1638.9788344291,-1648.630550358,-1658.113466366,-1523.27182241
gdb_30534,c1c(nc(o1)N=CN)N,6.9004,0.84541,0.75398,3.4315,80.07,-0.179,-0.0152,0.1638,1436.1696,0.113735,-450.16516,-450.156536,-450.155591,-450.198681,31.381,-1491.219290199,-1499.138453779,-1507.434750268,-1388.508617079
gdb_59192,CN(C)C1C2NC1C2=O,3.85657,1.11478,0.9963,2.1331,77.79,-0.211,-0.0007,0.2104,1232.1277,0.15893,-419.122754,-419.11411,-419.113166,-419.156155,32.535,-1761.474866319,-1772.936945713,-1783.605853731,-1632.563182413
gdb_55230,CC(=O)C1OCC(=N)O1,3.52713,1.09642,1.03042,1.1775,66.9,-0.2594,-0.0408,0.2187,1191.3344,0.122778,-475.048729,-475.040004,-475.03906,-475.083576,30.517,-1590.9612182401,-1599.7061836641,-1608.5961036671,-1482.8094145811
gdb_8721,C#CC(=O)C(=O)C=O,4.79602,1.34207,1.04863,2.8783,55.86,-0.257,-0.1375,0.1194,997.7633,0.055968,-417.245743,-417.237597,-417.236652,-417.280127,26.397,-1140.5603584001,-1144.337335071,-1149.669279044,-1074.980647828
gdb_51519,N=COC1CC(C1)C#C,5.24252,0.72206,0.70431,2.6699,81.91,-0.2579,0.0231,0.281,1608.1148,0.146068,-401.899527,-401.890331,-401.889387,-401.934993,33.224,-1770.344706034,-1780.572475225,-1790.648387238,-1649.722416018
gdb_25392,c1cnc(=O)[nH]c1C=O,3.11886,1.38649,0.95981,5.4881,71.33,-0.2558,-0.1143,0.1415,1110.3101,0.090875,-452.81868,-452.811573,-452.810629,-452.850751,25.976,-1435.017701632,-1442.1123183861,-1449.2232503741,-1345.1282924
gdb_59108,CC(C)C1C(C)CC1C,1.98867,1.34592,0.99006,0.0473,95.42,-0.2732,0.0718,0.345,1399.9867,0.250908,-353.560198,-353.549199,-353.548254,-353.595433,41.904,-2468.8312490241,-2485.9258492021,-2501.338097751,-2288.4588070461
gdb_91769,OC1CC2CC1CCO2,2.3426,1.75835,1.57023,1.9208,76.36,-0.2357,0.0677,0.3034,987.5174,0.186404,-424.24205,-424.234592,-424.233648,-424.273439,31.152,-1996.8666699081,-2010.8507079731,-2022.705608001,-1853.681666288
gdb_125007,CC1=C(N)C(=N)NN=C1,2.33494,1.86194,1.04306,1.6607,82.69,-0.1878,-0.0232,0.1646,1107.7783,0.138341,-414.218883,-414.210531,-414.209587,-414.251443,32.213,-1661.264189055,-1671.13176808,-1680.614684088,-1544.835541686
gdb_96984,CN=C1OC2CC3C2C13,4.01974,1.33441,1.20251,2.7708,78.88,-0.2361,0.0297,0.2658,1083.2973,0.149237,-401.932742,-401.925277,-401.924333,-401.965354,28.764,-1791.187417469,-1802.501404739,-1812.577316752,-1668.774216767
gdb_68321,OC12CC(C1)C2CC#N,3.43819,1.04799,0.93811,4.8434,76.63,-0.2755,0.0396,0.3151,1267.3191,0.148024,-401.914075,-401.905835,-401.904891,-401.947397,31.53,-1779.4737069661,-1790.3013747611,-1800.377286774,-1657.5060376541
gdb_6683,[O-]C(=O)CCNC=[NH2+],7.65518,0.72516,0.68743,18.6915,90.78,-0.1521,-0.0755,0.0766,1549.8064,0.128928,-417.034102,-417.024885,-417.023941,-417.069396,31.632,-1473.3597565501,-1481.795360037,-1490.685907549,-1367.878003686
gdb_32953,COCc1cnc(o1)N,4.57932,0.86103,0.75962,1.6469,74.16,-0.2071,0.0195,0.2266,1494.7755,0.136236,-455.166218,-455.157325,-455.156381,-455.200589,31.722,-1652.4156846461,-1661.9437813021,-1671.4266973101,-1537.22762257
gdb_133178,CC1=CC(F)=NOC1=N,3.05463,1.39051,0.96113,2.8714,69.65,-0.2446,-0.0769,0.1677,1122.451,0.099597,-477.959754,-477.952043,-477.951099,-477.992185,28.717,-1426.640456482,-1434.2446105441,-1441.9485385371,-1330.3786933551
gdb_87638,CC1CC11CC(=O)C1O,2.53443,1.27336,1.09935,2.4696,76.69,-0.2439,-0.0283,0.2156,1195.0959,0.156868,-423.016334,-423.006996,-423.006052,-423.05058,34.541,-1855.570468378,-1866.5976840351,-1877.2665920531,-1727.5492197431
gdb_22188,CC#CC(=NO)CC#N,1.93153,1.16006,0.73129,2.9432,81.25,-0.2433,-0.0426,0.2007,1479.3689,0.109396,-416.757241,-416.747148,-416.746204,-416.794785,33.805,-1532.7974090301,-1539.796016907,-1548.092940905,-1433.2274184551
gdb_85426,CC1OC(=N)CC1(C)C,2.32824,1.45204,1.13878,3.3225,83.22,-0.2513,0.0345,0.2858,1198.4228,0.193653,-404.390748,-404.381287,-404.380343,-404.424305,36.745,-2077.905064695,-2091.520754977,-2103.96865101,-1929.342936454
gdb_17339,CC12OC1CN1CC21,3.64334,2.19256,1.80245,1.3365,66.92,-0.2232,0.0722,0.2955,794.1865,0.143023,-363.826235,-363.81953,-363.818586,-363.856641,26.829,-1628.2013673541,-1639.103081211,-1648.586624728,-1513.531000203
gdb_103138,CC1NC(=O)C1(O)CO,2.32702,1.49426,1.13978,3.4309,68.75,-0.2387,0.0202,0.2589,1124.7779,0.146533,-476.241628,-476.232301,-476.231357,-476.275508,34.566,-1711.664456917,-1721.808767411,-1731.884679424,-1589.534890283
gdb_35630,C#CC1CC=CC2NC12,3.27265,1.36832,1.07257,1.5087,82.79,-0.2301,0.0104,0.2405,1127.1528,0.149032,-364.763951,-364.756149,-364.755204,-364.796076,31.101,-1821.9453986131,-1833.0485428591,-1843.123827363,-1699.4826247001
gdb_12856,CC12COC1CCC2,2.82536,2.25574,1.75723,1.7561,73.54,-0.2415,0.0801,0.3216,864.4265,0.178737,-349.0122,-349.004833,-349.003889,-349.043399,29.214,-1893.157629969,-1906.3102186091,-1917.572750141,-1759.2365417161
gdb_126413,CCc1ccc(=O)[nH]n1,4.62498,1.02549,0.84809,3.6147,79.25,-0.2333,-0.0583,0.1751,1331.685,0.137596,-418.058774,-418.050668,-418.049724,-418.09187,30.302,-1721.669460413,-1731.692034161,-1741.1749501691,-1605.937348034
gdb_115129,CNC1COC(=N)C1=O,2.60013,1.42715,1.08861,4.9101,71.61,-0.2389,-0.068,0.1709,1139.8276,0.136338,-455.151411,-455.142774,-455.14183,-455.185203,31.199,-1643.124158883,-1652.812897843,-1662.2958138511,-1527.572769096
gdb_13231,C#CCCC1CCO1,7.00997,0.88162,0.84095,2.0055,74.31,-0.2471,0.0596,0.3067,1365.5079,0.152562,-347.753732,-347.745147,-347.744203,-347.787775,30.626,-1731.3092536711,-1741.920430861,-1751.996970383,-1612.5437627861
gdb_13403,CCCC1CCCC1,5.20171,0.93739,0.84103,0.0794,85.35,-0.2977,0.0832,0.3809,1470.3482,0.224911,-314.299918,-314.290574,-314.289629,-314.335839,34.064,-2209.693877366,-2225.1607191981,-2238.794607241,-2052.2499867391
gdb_75720,CC1C(=O)C2OCC12O,2.17627,1.67603,1.333,3.5296,68.47,-0.2324,-0.034,0.1984,1029.1265,0.133912,-458.935227,-458.926697,-458.925753,-458.968434,31.766,-1668.3418630661,-1678.0983729981,-1687.581289006,-1552.7835706801
gdb_87297,CC1CC1(CC#N)C#C,2.07719,1.32188,0.95367,4.4126,83.12,-0.2545,0.0286,0.2832,1282.2157,0.145315,-364.784701,-364.775041,-364.774096,-364.819456,35.311,-1834.966210363,-1844.9034428871,-1854.978727391,-1714.1537851201
gdb_39671,C1CC(O1)C1CCC=C1,3.69403,1.09679,1.03694,1.4992,83.66,-0.2331,0.0284,0.2616,1262.2042,0.184228,-387.082765,-387.074426,-387.073482,-387.116742,31.318,-2033.589751606,-2047.021581751,-2058.876481779,-1892.28476495
gdb_24778,c1cn2c(cc1=O)CC2,4.06618,1.35173,1.02773,7.0084,81.08,-0.2069,-0.01,0.1969,1107.1873,0.127152,-400.78909,-400.782088,-400.781144,-400.820638,27.191,-1701.387114515,-1711.214532964,-1720.104452967,-1591.677206009
gdb_14856,OCC1NCC1C#N,3.0239,1.63657,1.19067,4.5749,65.07,-0.2501,0.0215,0.2716,994.7059,0.131833,-379.902219,-379.894242,-379.893298,-379.935455,28.364,-1527.277839866,-1536.4921820221,-1545.382729534,-1420.760697152
gdb_39301,C1CC2CCC3OC2C13,2.51981,1.97736,1.74457,1.6979,78.97,-0.2314,0.076,0.3074,924.1932,0.187777,-387.098497,-387.091953,-387.091009,-387.129053,28.36,-2043.4617231941,-2058.0199319941,-2069.874832022,-1900.0100282491
gdb_37486,C1OCC2C3OC3C2O1,2.99102,1.78056,1.46776,3.2686,66.68,-0.247,0.0769,0.3239,920.4018,0.137728,-458.907378,-458.900555,-458.899611,-458.938795,26.784,-1650.8663649251,-1661.69403272,-1671.176948728,-1534.1848314291
gdb_116046,CCC1OCC=CC=C1,3.08779,1.21316,0.91833,0.9175,88.23,-0.2169,-0.0267,0.1902,1320.6503,0.183024,-387.097494,-387.088651,-387.087707,-387.131292,33.774,-2042.832331667,-2055.9478972761,-2067.802797304,-1901.4150209
gdb_11832,CC1N(C)CC11CO1,3.70485,1.6566,1.33109,2.3809,72.05,-0.2081,0.0779,0.286,982.0635,0.163972,-365.012004,-365.003675,-365.00273,-365.044476,31.17,-1744.430466861,-1756.09021159,-1766.759119608,-1617.685571532
gdb_85462,CC1CC(=N)OC1C#N,2.46284,1.44053,1.07476,3.7244,73.87,-0.2806,0.0017,0.2823,1141.6049,0.136615,-418.045091,-418.036691,-418.035747,-418.078367,31.07,-1713.0832547661,-1722.9213408681,-1732.4042568761,-1597.4640940071
gdb_104305,CCC1(C)COC2CC12,2.74439,1.26843,1.20184,1.4597,83.87,-0.2262,0.0812,0.3074,1204.7776,0.206034,-388.284775,-388.275725,-388.27478,-388.317971,35.862,-2160.0102247821,-2174.7730015161,-2187.813266045,-2004.8441918251
gdb_9458,OC1(CNC1=O)C#C,2.93785,1.81049,1.66645,2.5121,61.09,-0.2446,0.0026,0.2472,836.6104,0.093604,-398.572233,-398.564276,-398.563332,-398.604468,28.651,-1332.822213401,-1339.3834475051,-1346.495007002,-1245.785460083
gdb_64020,CC1(CC=CC12CC2)C,2.06781,1.79433,1.34724,0.1252,90.81,-0.2191,0.0287,0.2478,1110.0126,0.205837,-351.162568,-351.1537,-351.152756,-351.195236,36.278,-2220.0000851821,-2234.8776960631,-2247.918588101,-2064.7587511451
gdb_71123,CC12CC3C(CC1)C3O2,2.7445,1.83561,1.55537,1.26,79.96,-0.2188,0.0798,0.2986,971.616,0.185555,-387.10775,-387.100396,-387.099452,-387.139001,30.821,-2049.2680639711,-2063.3179904811,-2075.172890509,-1906.2524877811
gdb_95220,OC1CCC2CC2C1O,2.51041,1.60003,1.16792,2.3467,77.13,-0.248,0.0639,0.312,1108.0002,0.184707,-424.225488,-424.2172,-424.216255,-424.257847,33.608,-1986.4738658501,-1999.9370714451,-2011.791343964,-1843.8975459601
gdb_40799,C1CN1C1CCC=CC1,3.63992,1.094,0.8999,1.0008,88.09,-0.2305,0.0315,0.262,1344.5915,0.19627,-367.200431,-367.192129,-367.191184,-367.233353,32.799,-2095.155287105,-2109.4988878271,-2121.946156351,-1946.450714321
gdb_108197,CCC12CCC(CO1)C2,2.99343,1.36822,1.26002,1.4323,84.3,-0.2337,0.0798,0.3136,1150.7035,0.208167,-388.317633,-388.309321,-388.308377,-388.350231,33.501,-2180.6289155041,-2195.8547938801,-2208.895685918,-2025.0876321651
gdb_85945,CC1(O)CC=CC(O)C1,2.53204,1.3456,1.09656,1.8347,79.82,-0.2423,0.0248,0.2671,1200.4565,0.181621,-424.241961,-424.232618,-424.231674,-424.275287,36.617,-1996.8108216071,-2009.612005207,-2021.466905235,-1854.84130292
gdb_13409,CCOC1CCCO1,4.71089,1.17619,1.08891,0.5775,71.63,-0.2575,0.0894,0.3469,1184.896,0.177681,-386.153895,-386.14537,-386.144426,-386.188044,30.567,-1845.396664961,-1857.82197067,-1869.084502202,-1713.070704586
gdb_70778,CC12OC3(C#N)C1CC23,3.71746,1.38524,1.15852,4.9851,74.61,-0.2563,-0.0054,0.2509,1055.1323,0.123305,-400.675299,-400.667675,-400.666731,-400.707228,29.422,-1629.982237896,-1639.419345747,-1648.30926575,-1520.511410319
gdb_12776,CC12CN1CC2CO,3.58899,1.48278,1.27473,2.6507,71.11,-0.2271,0.0719,0.299,1025.0383,0.165124,-365.013302,-365.004944,-365.003999,-365.045993,31.22,-1745.244973543,-1756.8865205111,-1767.555428529,-1618.637502685
gdb_68012,CC12CC(N)(C1)C(=O)O2,2.7912,1.62754,1.23776,3.2087,71.8,-0.2387,0.0157,0.2543,1042.6756,0.147857,-439.109515,-439.101181,-439.100237,-439.142319,32.105,-1765.438213163,-1776.2062676031,-1786.282179616,-1642.889470517
gdb_23978,C#Cc1coc(n1)C#C,6.22808,0.95137,0.8253,1.547,82.76,-0.2357,-0.0459,0.1899,1281.8039,0.076234,-398.310765,-398.303149,-398.302204,-398.342949,28.335,-1401.919111918,-1407.8070288651,-1414.324337339,-1319.35022268
gdb_52446,C(COC=O)NCC#N,2.87825,0.67087,0.5631,5.758,71.7,-0.2623,-0.0044,0.2579,1855.2015,0.134779,-455.159092,-455.149267,-455.148323,-455.196107,32.654,-1647.944055512,-1656.88731378,-1666.370229788,-1534.4151272321
gdb_127301,Cn1ccc(n1)C(=O)N,4.0683,1.11602,0.88067,4.8323,74.03,-0.2408,-0.0124,0.2284,1265.322,0.125425,-434.129941,-434.121014,-434.12007,-434.165195,31.092,-1617.723222072,-1626.341430678,-1635.231350681,-1509.722648082
gdb_5489,c1cc(n(c1)C=O)O,3.47689,2.07142,1.29807,3.7636,62.81,-0.2071,-0.0295,0.1775,859.6332,0.096208,-398.64956,-398.642622,-398.641678,-398.680651,25.619,-1381.3456018441,-1388.5462676191,-1395.657827116,-1293.5909782301
gdb_77544,CC1C2(O)CC1(C2)C#N,2.95813,1.30103,1.06899,4.1056,78.04,-0.2786,0.0257,0.3043,1148.2507,0.147377,-401.920838,-401.912302,-401.911358,-401.953659,32.823,-1783.7175503331,-1794.359475464,-1804.435387477,-1661.435499012
gdb_21060,CN1N=CC(=N)C=N1,5.74839,1.63941,1.28639,2.8809,73.01,-0.218,-0.0428,0.1753,903.8029,0.108867,-374.879249,-374.872196,-374.871252,-374.911054,25.304,-1352.331468211,-1360.347895686,-1368.052451188,-1257.927131724
gdb_49937,O=CC1CC(CC#N)O1,3.6005,0.88373,0.85074,4.0032,69.53,-0.2612,-0.0467,0.2145,1364.7301,0.122661,-437.885496,-437.876693,-437.875749,-437.920875,30.402,-1625.2068944061,-1633.9035416371,-1642.79346164,-1517.6449492071
gdb_13164,C1CN(C1)C(=O)C=O,3.45834,1.75469,1.19019,3.0343,64.31,-0.2441,-0.0709,0.1732,962.9868,0.118432,-399.815275,-399.807381,-399.806436,-399.848351,26.91,-1484.990635865,-1493.3685085241,-1501.665432522,-1385.110655844
gdb_48526,O=CC12C3CN=C1NC23,3.28755,1.53003,1.32375,0.6664,72.7,-0.2399,-0.0759,0.164,960.3616,0.111856,-416.669483,-416.66226,-416.661316,-416.701759,27.172,-1477.7284742081,-1486.5280329151,-1494.824956913,-1374.852766221
gdb_36569,C#CCNC(C#C)C#C,2.89634,1.05481,0.81709,0.4807,81.5,-0.2413,0.0126,0.254,1364.558,0.119897,-363.477011,-363.466925,-363.465981,-363.51312,36.333,-1642.230586067,-1650.1233942691,-1659.013314272,-1535.638769782
gdb_70471,CC12CC1CC2OC=N,3.20799,1.02145,0.91086,3.475,82.64,-0.2537,0.0265,0.2801,1364.7699,0.170188,-403.122654,-403.113539,-403.112595,-403.157394,33.605,-1910.0162867631,-1922.0719896711,-1933.333893694,-1775.5674634411
gdb_43100,O=C1C2NC3CC2OC13,3.22766,1.94253,1.68234,4.238,66.92,-0.2195,-0.0047,0.2148,831.7479,0.128219,-437.871177,-437.86538,-437.864436,-437.901129,24.856,-1616.221593035,-1626.8045323201,-1635.694452323,-1505.254156493
gdb_38734,C1C2CC3CC1C1C2N31,2.38172,2.35191,2.27761,1.6317,78.7,-0.223,0.0869,0.31,821.7571,0.177523,-366.027787,-366.022204,-366.02126,-366.057244,25.711,-1987.162243223,-2001.4349354281,-2012.696839451,-1849.6543135261
gdb_122573,CCCCC1CN=CO1,4.95775,0.66888,0.62574,1.8899,83.08,-0.245,0.0264,0.2714,1849.5341,0.194723,-404.376354,-404.3667,-404.365756,-404.412331,34.484,-2068.8727001491,-2082.3672811941,-2094.815177227,-1921.8291436881
gdb_121225,CCC1CCC1COC,2.85713,0.83421,0.70445,0.9942,90.21,-0.2495,0.0821,0.3317,1735.9719,0.227971,-389.47481,-389.464143,-389.463198,-389.511082,38.668,-2278.9162776831,-2294.4414778521,-2308.667734391,-2112.3095006381
gdb_76723,CC1C(O)C1OCC=O,3.19283,0.82818,0.77706,2.0209,72.59,-0.2443,-0.0365,0.2078,1515.1358,0.155144,-460.132669,-460.12234,-460.121396,-460.16942,35.598,-1791.8958751301,-1802.3006018591,-1812.9695098771,-1665.190512868
gdb_8475,CC12CC1(O)CC2=O,2.98345,2.02552,1.5146,3.9658,66.46,-0.2338,-0.0053,0.2285,869.7947,0.12829,-383.731985,-383.723744,-383.7228,-383.764702,29.933,-1581.3295825991,-1590.3788898881,-1599.2694374,-1474.84695288
gdb_68329,CC12CC(O1)C2CC=O,3.48656,0.97114,0.87487,2.9241,77.46,-0.2454,-0.0203,0.2251,1362.2504,0.156791,-422.973733,-422.964884,-422.96394,-423.008022,32.713,-1828.8379574691,-1840.172025027,-1850.840933045,-1700.843691721
gdb_36023,C#CCC1(CN1)CC#C,1.79557,1.65809,1.02014,1.7814,81.76,-0.2424,0.0396,0.282,1209.1238,0.14463,-364.712281,-364.702605,-364.70166,-364.747528,35.708,-1789.5220085831,-1799.4492009631,-1809.524485467,-1669.0183177681
gdb_50261,O=CC1CC2CC(C2)C1,3.63176,1.1148,1.02447,2.9116,82.44,-0.2455,-0.0177,0.2278,1231.8036,0.185164,-387.101771,-387.093971,-387.093027,-387.134497,30.899,-2045.51618766,-2059.286245156,-2071.141145184,-1903.4261872451
gdb_2281,C1C(CO1)CC=O,8.38362,1.31487,1.20754,0.9463,57.62,-0.2536,-0.0297,0.2239,940.029,0.124043,-345.635068,-345.627732,-345.626788,-345.668001,24.457,-1424.361343794,-1433.089366475,-1441.387545491,-1327.1413744241
gdb_67317,NC12C3OC1C3C2C#N,3.25536,1.4422,1.21479,3.0052,69.8,-0.2445,0.0205,0.2651,1006.2512,0.112756,-416.717143,-416.709778,-416.708834,-416.748957,28.492,-1507.6355531481,-1516.346005577,-1524.642929575,-1404.469936003
gdb_51659,N=COC1CC2CCC12,4.1612,0.94352,0.87135,3.2752,81.95,-0.2544,0.0267,0.2811,1387.804,0.171638,-403.118367,-403.109845,-403.108901,-403.153426,31.587,-1907.32615568,-1919.753971425,-1931.015875448,-1773.077507729
gdb_49182,O=CC1=CC2CC3C1N23,3.99531,1.3346,1.18261,3.4372,75.83,-0.2314,-0.0674,0.164,1039.8992,0.126031,-400.718699,-400.711958,-400.711014,-400.750009,26.504,-1657.2161284961,-1667.207326794,-1676.097246797,-1547.3568728481
gdb_68566,CC12OC(C=C1)C2C=O,2.42373,1.75883,1.45031,1.1482,71.75,-0.2409,-0.0306,0.2104,970.1468,0.134016,-421.786095,-421.778117,-421.777173,-421.818598,30.516,-1711.4360436411,-1721.5395660501,-1731.022482058,-1595.692008591
gdb_121190,CCOC1COC1C#N,2.39111,1.23963,0.90607,4.3799,72.85,-0.2752,-0.0029,0.2723,1309.0769,0.146151,-439.064588,-439.055215,-439.054271,-439.100062,32.552,-1737.2461163201,-1747.362188909,-1757.4381009221,-1616.3728227041
gdb_64599,OC1(C=O)C=CC2CC12,3.24899,1.34721,1.25372,2.6028,73.75,-0.2393,-0.044,0.1953,1048.0888,0.135686,-421.826306,-421.818512,-421.817568,-421.85861,30.427,-1736.66880804,-1746.887792105,-1756.370708113,-1620.799898699
gdb_62122,OC(CCC=O)C1CO1,3.9611,0.66966,0.60218,2.5493,73.46,-0.2509,-0.0226,0.2284,1790.7648,0.155916,-460.14059,-460.130484,-460.12954,-460.177433,34.825,-1796.8663739191,-1807.411035155,-1818.079943173,-1670.218742485
gdb_32306,COc1cnc[nH]c1=O,2.70961,1.57877,1.00392,1.9848,72.44,-0.2211,-0.0324,0.1887,1115.2255,0.114754,-453.99947,-453.991877,-453.990932,-454.031739,28.221,-1548.122433828,-1556.689186696,-1564.985483185,-1444.9863096061
gdb_54366,CC(=O)C12C3C4C3N1C24,3.89872,1.43151,1.2298,2.7394,72.58,-0.227,-0.0248,0.2022,1015.7654,0.122697,-400.642927,-400.635296,-400.634352,-400.675596,28.608,-1609.6685165481,-1619.101231836,-1627.991151839,-1500.662045631
gdb_59305,CC(C)C1NC(=O)C1C,2.60706,1.12249,0.99572,3.7394,82.83,-0.2414,0.0381,0.2795,1333.7035,0.192681,-404.38265,-404.372291,-404.371347,-404.418356,37.771,-2072.8234968131,-2085.8756840131,-2098.323580046,-1925.6098854131
gdb_128988,c1c2c(ncn1)n[nH]n2,4.20718,1.77187,1.24679,2.5625,67.92,-0.2624,-0.0849,0.1775,881.6476,0.083572,-427.878407,-427.872965,-427.872021,-427.908267,21.237,-1299.693503255,-1306.943742241,-1313.461678224,-1214.689879097
gdb_112760,CC1CC(CO)C1C#C,2.28055,1.2191,0.90258,0.6999,84.65,-0.2534,0.0488,0.3022,1356.4509,0.180502,-387.04458,-387.034489,-387.033544,-387.079665,37.393,-2009.628320441,-2021.9607548181,-2033.815027337,-1869.018613757
gdb_17068,OCC1C2NC1C2O,3.85223,1.45265,1.25884,3.2012,64.9,-0.2367,0.0676,0.3043,990.0933,0.142632,-400.909282,-400.901601,-400.900657,-400.941406,28.968,-1543.6382545141,-1553.926892078,-1563.410435595,-1429.789924153
gdb_51203,O=CCC12CC3C1OC23,3.85083,1.11074,0.99964,1.9467,72.96,-0.2413,-0.0268,0.2145,1184.6457,0.134343,-421.737152,-421.729441,-421.728497,-421.770361,28.895,-1680.7238706541,-1690.9949379661,-1700.477853974,-1565.4228569581
gdb_64651,CC1(CC#N)C2CC1O2,3.29427,1.2279,1.08741,4.2062,75.89,-0.256,0.0336,0.2896,1146.5912,0.146955,-401.892963,-401.884713,-401.883768,-401.926001,31.53,-1766.225736958,-1777.047129663,-1787.122414167,-1644.07985509
gdb_94853,CC1OCC2(CCC2)O1,3.84744,1.13057,1.05856,1.0598,78.66,-0.246,0.0824,0.3284,1243.3874,0.182595,-424.228693,-424.219981,-424.219037,-424.26283,32.926,-1988.4850321951,-2001.6821739741,-2013.537074002,-1847.0244233071
gdb_121189,CCOC1COC1C#C,2.43791,1.12256,0.83644,2.4606,78.3,-0.2515,0.0224,0.2739,1412.7227,0.156249,-422.956572,-422.946745,-422.9458,-422.992628,34.601,-1818.0692755201,-1828.7896392761,-1839.457919785,-1691.183818175
gdb_55822,CC(=O)OC1C2COC12,3.5597,1.1453,1.0825,2.5445,68.47,-0.2411,0.0148,0.2559,1176.5571,0.134272,-458.944021,-458.935461,-458.934517,-458.978712,30.447,-1673.8601772121,-1683.597861874,-1693.080777882,-1559.233108182
gdb_57947,CN(C)C(=O)CC(=O)N,2.61348,1.16009,0.91545,2.0763,74.25,-0.245,0.0055,0.2505,1316.1695,0.158521,-456.411072,-456.400741,-456.399797,-456.447375,36.075,-1805.7211534181,-1816.12399762,-1826.792905638,-1678.374476958
gdb_12885,CC1C2COCC12C,2.59028,2.20532,1.716,1.5467,74.53,-0.2421,0.0855,0.3276,896.0114,0.177733,-349.004902,-348.996883,-348.995939,-349.036647,30.831,-1888.5780692871,-1901.3215220591,-1912.584053591,-1754.9996009481
gdb_107146,CCC12CC3(CC3)C1N2,4.17146,0.99493,0.94009,1.3829,87.39,-0.2393,0.0855,0.3248,1373.591,0.194416,-367.164391,-367.155484,-367.15454,-367.197998,34.709,-2072.5398627451,-2086.5038205221,-2098.951716555,-1924.2651336261
gdb_118564,OCCC(CO)NC=O,1.57081,1.23382,0.76872,3.1204,73.0,-0.2484,0.0332,0.2815,1496.6223,0.169333,-477.435538,-477.424759,-477.423815,-477.472501,37.258,-1833.0021071931,-1844.012380107,-1855.27428413,-1699.436189034
gdb_80894,OC1C2CC1(O)C1CC21,2.60309,1.74221,1.47042,2.2097,73.76,-0.2441,0.0657,0.3098,970.6939,0.160479,-422.977351,-422.969807,-422.968863,-423.00862,31.672,-1831.1082850311,-1843.2612518341,-1853.930159852,-1701.218942103
gdb_111437,COC1C2CC2C2OC12,2.96865,1.54249,1.23317,2.2028,74.27,-0.2464,0.0617,0.3082,1064.4067,0.159771,-422.982398,-422.974544,-422.9736,-423.014996,30.371,-1834.2753229541,-1846.233761967,-1856.902669985,-1705.2199394871
gdb_130150,c1c([nH]nc1N)CCO,5.27113,0.74558,0.69193,2.6726,75.72,-0.1983,0.0335,0.2318,1606.5269,0.149087,-435.282543,-435.273222,-435.272277,-435.317609,33.719,-1713.139730576,-1723.287806124,-1733.363090628,-1591.650223122
gdb_64256,CC1(O)CCC2(CO2)C1,3.20234,1.14902,1.10525,1.9639,78.16,-0.2542,0.064,0.3182,1219.9975,0.181528,-424.226707,-424.217766,-424.216821,-424.260432,35.205,-1987.238799321,-2000.292241539,-2012.146514058,-1845.519656725
gdb_26321,CC(C)c1coc(n1)N,3.86007,1.03061,0.86237,1.5856,78.36,-0.203,0.0342,0.2372,1370.3356,0.159666,-419.25635,-419.247218,-419.246274,-419.290221,34.339,-1845.3075586831,-1856.463413685,-1867.1323217031,-1716.690804007
gdb_133109,CNc1ccccc1F,2.52666,1.51112,0.95372,1.557,81.04,-0.1944,0.0092,0.2036,1190.3377,0.137046,-426.037247,-426.029197,-426.028252,-426.069811,30.847,-1760.205415612,-1770.2637573731,-1779.746045872,-1644.5347991151
gdb_110356,CCN1C2C1C(O)C2C,3.00844,1.10795,0.9672,1.0374,82.65,-0.2255,0.0625,0.288,1342.5607,0.192998,-404.298196,-404.288539,-404.287595,-404.332577,36.513,-2019.8278517271,-2033.3205502451,-2045.768446278,-1871.7827909021
gdb_44771,N=C1OC2CC11COC21,2.50691,2.19801,1.61022,3.247,70.03,-0.2543,0.0126,0.2669,864.8104,0.12579,-437.774023,-437.767607,-437.766663,-437.804533,26.596,-1555.256583649,-1565.4510948631,-1574.341014866,-1444.639297129
gdb_24811,C#Cc1nc(=O)nco1,3.90591,1.2943,0.97216,5.8831,67.85,-0.2734,-0.0889,0.1846,1084.9052,0.065405,-451.547556,-451.540324,-451.539379,-451.58039,25.629,-1265.22757143,-1270.466644071,-1276.39095654,-1189.187913337
gdb_93094,OC1CC=CCC(O)C1,2.0587,1.47392,0.91051,2.5117,80.04,-0.2416,0.0136,0.2552,1287.8618,0.183236,-424.232201,-424.223146,-424.222202,-424.265644,35.234,-1990.686333767,-2003.6682399591,-2015.523139987,-1848.790233633
gdb_3052,C1CC1COC=O,7.3142,1.34198,1.22071,4.173,58.5,-0.2751,0.0098,0.285,953.5294,0.124445,-345.660642,-345.653359,-345.652414,-345.692918,25.215,-1440.40925896,-1449.170539618,-1457.468091125,-1342.777016177
gdb_129345,N=COC1=NC=NN=N1,5.76233,1.0528,0.89016,0.5072,66.7,-0.2686,-0.1028,0.1657,1187.2067,0.077875,-464.956466,-464.949194,-464.94825,-464.989411,24.947,-1212.000375523,-1218.10164553,-1224.619581513,-1128.676592958
gdb_19010,CC1=CC2C3CN2C13,5.26682,1.83313,1.62755,1.6932,73.58,-0.2096,0.0025,0.2121,838.5183,0.143737,-326.648852,-326.642506,-326.641561,-326.678993,25.696,-1653.56779117,-1664.6954082671,-1674.178324275,-1538.987157806
gdb_91853,OC1CN2CC2(C1)C#N,3.63718,1.20799,1.11564,5.4917,72.97,-0.2505,0.0187,0.2692,1111.022,0.137368,-417.999564,-417.991737,-417.990793,-418.0317,30.377,-1684.5146525231,-1694.7123012821,-1704.19521729,-1568.1801315041
gdb_6696,CC(O)CC#CC#N,7.21146,0.75747,0.70741,6.3619,76.06,-0.2771,-0.0362,0.2409,1522.5921,0.117059,-362.653537,-362.644638,-362.643694,-362.687592,30.985,-1520.174437986,-1527.922291609,-1536.219843116,-1421.164812948
gdb_44391,O=C1CN2C3CC(C3)C12,3.56641,1.5516,1.3919,2.4711,75.09,-0.2304,-0.0274,0.203,963.7309,0.150043,-401.9176,-401.911036,-401.910092,-401.94846,27.372,-1781.685676191,-1793.5650490701,-1803.640961083,-1658.173079721
gdb_36241,C#CCC1C2CC3C2N13,4.35098,1.0916,1.02876,2.2422,80.64,-0.2399,0.057,0.2969,1197.9083,0.147786,-364.705417,-364.69773,-364.696786,-364.738007,30.242,-1785.2147868071,-1796.3900945881,-1806.466006601,-1663.0438045791
gdb_69823,CC12CC1C1OC1CC2,2.99477,1.51291,1.22203,1.9169,81.03,-0.2492,0.0778,0.327,1094.126,0.184458,-387.079299,-387.071507,-387.070562,-387.110992,32.093,-2031.414805412,-2045.1898829801,-2057.044155499,-1888.6765882001
gdb_47819,O=C1NCCCC2NC12,2.39482,1.70247,1.25055,3.3195,75.44,-0.2322,0.0217,0.2539,1053.7106,0.16333,-419.220415,-419.212614,-419.21167,-419.25266,30.596,-1822.758022768,-1834.749092249,-1845.418000267,-1693.120938458
gdb_98031,COC(=O)C#CC1CC1,6.01242,0.60385,0.57552,2.3504,84.61,-0.2578,-0.0283,0.2295,1936.2864,0.134338,-421.81448,-421.804846,-421.803902,-421.850965,32.824,-1729.2478866061,-1738.312254111,-1747.795170119,-1616.002592394
gdb_54153,CC1(O)CC1([NH3+])C([O-])=O,2.47258,1.48087,1.12239,5.2741,68.61,-0.2378,0.0076,0.2454,1117.3679,0.146479,-476.249812,-476.24079,-476.239846,-476.28304,34.845,-1716.7999905731,-1727.1356913121,-1737.211603325,-1594.2612880711
gdb_32662,CCn1ccnc1OC,2.16355,1.60839,0.99825,2.508,78.15,-0.1963,0.0512,0.2475,1225.3417,0.160023,-419.244889,-419.235668,-419.234724,-419.279738,32.897,-1838.115678034,-1849.215684735,-1859.884592753,-1710.11262716
gdb_17692,C1NC1C12CC(C1)O2,4.78737,1.5572,1.51706,1.2872,68.48,-0.2316,0.0689,0.3005,895.2472,0.14306,-363.760843,-363.754016,-363.753072,-363.792251,26.511,-1587.167298826,-1597.992456585,-1607.476000102,-1473.125695693
gdb_100870,CCC(C#C)C(O)CO,2.34117,1.0282,0.75057,2.1792,80.77,-0.2583,0.04,0.2984,1532.7417,0.179418,-424.189901,-424.179066,-424.178122,-424.225914,39.604,-1964.1427030671,-1976.0076432391,-1987.862543267,-1823.8593010631
gdb_115143,OCC1OCC(=O)C1=O,2.94527,1.2553,0.96476,2.5589,62.53,-0.2454,-0.1105,0.135,1166.1638,0.110804,-494.907311,-494.898797,-494.897853,-494.941513,30.065,-1514.4910889731,-1522.479906052,-1530.77683005,-1412.6721061421
gdb_4805,c1c(coc1CO)N,4.98871,1.31203,1.06225,2.5467,64.71,-0.1939,0.0213,0.2152,1062.6667,0.119542,-399.811999,-399.804188,-399.803244,-399.844429,28.678,-1482.934916381,-1491.364872287,-1499.662423794,-1382.649565546
gdb_105354,COC1(CC2NC12)C=O,2.19793,1.67439,1.19544,0.7222,72.4,-0.2388,-0.0352,0.2036,1085.3277,0.145705,-439.02593,-439.017185,-439.016241,-439.059495,32.191,-1712.9878733981,-1723.498021639,-1733.573933652,-1590.916665101
gdb_24541,c1cc-2nccc2oc1,3.90927,1.74163,1.20485,3.2542,81.03,-0.2205,-0.0711,0.1494,942.4748,0.104913,-399.598341,-399.592433,-399.591489,-399.628454,24.087,-1582.0330201881,-1590.769827995,-1598.473755988,-1484.793598039
gdb_129947,NC1=CON=C(N)C1=N,2.44593,1.83041,1.05147,0.5339,75.78,-0.1991,-0.0419,0.1571,1063.0781,0.114714,-450.103903,-450.096115,-450.095171,-450.135798,30.733,-1452.779971386,-1461.22373249,-1469.520656488,-1349.048968632
gdb_44661,N=C1OC2C=CC3C2N13,3.02424,1.96563,1.75768,4.0854,69.11,-0.241,-0.0289,0.2121,824.351,0.115807,-416.792611,-416.786608,-416.785664,-416.822874,24.826,-1554.9924023601,-1564.557522047,-1572.854446045,-1450.853518756
gdb_112462,CCC1OC(=O)CC=C1,2.48543,1.3687,0.94989,4.1106,78.4,-0.2596,0.0045,0.2641,1262.0709,0.159056,-423.078073,-423.069197,-423.068253,-423.112939,32.437,-1894.3122465291,-1905.629371344,-1916.2982793621,-1766.680053474
gdb_69070,CC12NC1(CC=C2)C#N,2.58676,1.66347,1.22642,3.2769,78.5,-0.252,-0.007,0.245,1037.8655,0.136676,-380.87546,-380.867485,-380.866541,-380.907635,30.832,-1743.31412835,-1753.4195332861,-1762.902449294,-1627.2601038541
gdb_103464,CC12OCC1C2(O)CO,2.66838,1.35334,1.1365,1.5916,71.34,-0.238,0.0578,0.2959,1144.542,0.157478,-460.113649,-460.104501,-460.103557,-460.147155,34.682,-1779.9606539501,-1791.1064688081,-1801.775376826,-1651.2190249831
gdb_89624,NC(=O)C12CC(O)C1O2,4.06713,1.12638,0.96448,2.5488,65.39,-0.2567,0.002,0.2587,1182.607,0.123489,-475.015155,-475.006737,-475.005793,-475.048354,31.678,-1569.893231074,-1578.830841761,-1587.720761764,-1460.707292583
gdb_1706,C1C(CO1)(C#N)N,4.48113,2.21534,1.90956,2.2355,54.18,-0.2692,0.0157,0.2849,688.6646,0.102327,-340.611734,-340.60485,-340.603906,-340.642831,24.183,-1249.186558863,-1256.420482615,-1263.532669621,-1163.825254575
gdb_55290,CC1(O)COC1C(N)=O,2.48204,1.40642,1.14492,2.2575,67.84,-0.2404,0.0246,0.265,1119.6476,0.145862,-476.239796,-476.230328,-476.229384,-476.274088,35.031,-1710.5148604291,-1720.570692154,-1730.646604167,-1588.6438275031
gdb_89685,CC1NC2(CC12O)C=O,2.61476,1.33978,1.09409,4.0082,76.65,-0.2175,-0.0235,0.1941,1159.8426,0.145532,-439.050574,-439.041447,-439.040503,-439.084292,33.792,-1728.452205194,-1738.7226449971,-1748.79855701,-1606.477005774
gdb_112174,CC1(O)C(CO)OC1=N,2.45183,1.25634,1.03425,1.0965,69.46,-0.2701,0.013,0.283,1212.1394,0.145443,-476.213912,-476.204263,-476.203319,-476.248438,35.129,-1694.2724174731,-1704.2146700691,-1714.2905820821,-1572.548221653
gdb_31046,Cc1c(nc([nH]1)O)NC,2.24081,1.43384,0.89388,1.8368,77.21,-0.1626,0.0612,0.2238,1290.4417,0.147872,-435.307917,-435.298257,-435.297313,-435.342773,34.62,-1729.062143942,-1738.997493939,-1749.073405952,-1607.440859598
gdb_108889,COC1=NC(CN1)C#C,3.40604,1.07664,0.86416,1.7865,76.17,-0.2246,0.0417,0.2663,1322.6499,0.136105,-417.982981,-417.97412,-417.973176,-418.016883,32.204,-1674.108670776,-1683.657475229,-1693.140391237,-1558.8823306511
gdb_65887,CC1(COC1)C#CC#N,4.0893,0.75795,0.70814,4.1119,84.22,-0.2724,-0.0469,0.2255,1562.4432,0.123463,-400.714935,-400.706029,-400.705085,-400.749378,31.494,-1654.8541846201,-1663.486825933,-1672.376745936,-1546.960914669
gdb_34739,C#CC1C2C3CCC1C23,2.85853,1.61897,1.44252,0.7836,83.29,-0.2475,0.0481,0.2956,991.8536,0.161145,-348.70428,-348.696968,-348.696024,-348.735738,30.162,-1933.105480418,-1945.4052843271,-1956.074192345,-1803.8467840351
gdb_117463,CCOC(=N)COC=O,5.93283,0.61265,0.58419,3.9497,71.91,-0.2758,-0.0058,0.27,1880.7222,0.145275,-476.250842,-476.240762,-476.239818,-476.287738,34.009,-1717.446324843,-1727.11812106,-1737.194033073,-1597.209325353
gdb_60493,CC(C)OCCOC=O,2.59053,0.9095,0.70738,4.4485,77.0,-0.2677,0.0163,0.284,1616.6669,0.179222,-461.384526,-461.373825,-461.372881,-461.421833,37.156,-1949.5957894291,-1961.5441882981,-1973.3990883261,-1809.8683603991
gdb_23250,ON=C1CC2CC2C1=O,3.02402,1.44567,1.10873,3.0286,73.95,-0.2318,-0.0597,0.1721,1079.625,0.124702,-437.855731,-437.848065,-437.847121,-437.888043,29.513,-1606.529089021,-1615.939213985,-1624.829133988,-1497.042573719
gdb_63459,CC1(C)CC1(C)N1CC1,2.6657,1.24276,1.08289,1.0842,90.81,-0.2221,0.0829,0.305,1287.0591,0.21506,-368.373655,-368.363328,-368.362384,-368.408486,39.509,-2203.512286207,-2218.3622866921,-2231.996174735,-2042.6346663321
gdb_4799,COc1[nH]cc(n1)N,4.74575,1.51737,1.15984,1.7287,64.11,-0.1709,0.0621,0.2329,992.9811,0.120194,-396.010524,-396.002521,-396.001577,-396.042777,28.954,-1446.636030767,-1454.944877436,-1463.242428943,-1345.879420673
gdb_53981,CC(C)(C(=O)N)NC=O,2.87313,1.14073,1.01459,3.7512,72.8,-0.2506,0.01,0.2606,1231.0991,0.157605,-456.408169,-456.39801,-456.397065,-456.443108,37.3,-1803.899494791,-1814.410270541,-1825.07855105,-1675.696896055
gdb_108075,OCC12CN3CC1(O)C23,2.72877,1.61358,1.25261,2.4182,70.94,-0.2245,0.054,0.2785,1029.0786,0.147817,-438.991755,-438.983722,-438.982778,-439.024271,31.466,-1691.5427533231,-1702.4996879721,-1712.575599985,-1568.813288085
gdb_131959,Cc1cc(on1)N(=O)=O,4.77381,1.08718,0.89042,4.5157,66.17,-0.3008,-0.1073,0.1935,1213.8733,0.08808,-489.792417,-489.784757,-489.783813,-489.82536,26.907,-1281.861580002,-1288.60855677,-1295.719488758,-1192.263334946
gdb_113406,OCC1CC11C2CC1C2,2.96377,1.32006,1.07449,1.3137,84.12,-0.2551,0.0745,0.3295,1193.4529,0.183046,-387.011656,-387.003271,-387.002326,-387.044731,32.895,-1988.9682141251,-2002.3711788561,-2014.225451375,-1847.097214351
gdb_113879,COC1CC1CC#CC,5.04717,0.60028,0.58279,1.1647,89.04,-0.2366,0.0668,0.3034,1999.2402,0.179643,-387.04131,-387.030447,-387.029503,-387.079797,37.334,-2007.5763660111,-2019.4243634401,-2031.279263468,-1869.1014449451
gdb_9974,C#CCC(C#N)C#N,3.26739,1.44242,1.04204,4.0395,64.53,-0.2963,-0.0204,0.2758,1039.4273,0.082197,-340.365439,-340.357312,-340.356368,-340.398506,27.897,-1327.804651437,-1333.371283776,-1339.889847268,-1248.1794069181
gdb_73021,CC12CCC1C2C1CO1,3.0152,1.2947,1.12903,1.6825,82.76,-0.2378,0.0869,0.3247,1186.079,0.182416,-387.038382,-387.029714,-387.02877,-387.071867,33.245,-2005.7390196591,-2018.9643993431,-2030.819299371,-1864.1252985751
gdb_19507,O=CN1C2CC=CC12,3.66206,1.96214,1.80053,3.6278,66.19,-0.248,-0.0086,0.2394,785.9064,0.119995,-362.662046,-362.655487,-362.654543,-362.69287,24.811,-1525.513912067,-1534.73013675,-1543.027688257,-1424.47680545
gdb_81528,CC1(C=O)C2OC1C2O,2.25058,1.9496,1.25087,1.117,68.97,-0.2411,-0.0146,0.2266,1003.2263,0.13299,-458.890107,-458.881616,-458.880672,-458.922926,32.062,-1640.0286569861,-1649.8096397691,-1659.2925557771,-1524.226891108
gdb_103352,OCC1(O)C2NC1C2O,2.89249,1.40802,1.11225,1.9359,68.09,-0.2434,0.0502,0.2937,1100.5353,0.148229,-476.13817,-476.130158,-476.129214,-476.17043,32.207,-1646.7436307951,-1657.713115624,-1667.789027637,-1523.597499581
gdb_62277,CC1(C#N)C2C3CC1N23,3.26916,1.53926,1.32162,4.9805,75.19,-0.2641,0.0294,0.2936,991.3389,0.137007,-380.824872,-380.817351,-380.816407,-380.856625,29.275,-1711.5697030581,-1721.95999708,-1731.442913088,-1595.250869764
gdb_27243,Cc1c2c(co1)CCC2,3.1135,1.47541,1.03397,1.0091,83.08,-0.2028,0.0232,0.2261,1166.2393,0.161478,-385.939484,-385.931596,-385.930651,-385.971913,30.415,-1944.0222544911,-1955.9599857071,-1966.628266216,-1815.116845675
gdb_115344,CCC1OCC(O)C1C,2.1303,1.38536,1.11971,1.8197,81.63,-0.2387,0.0654,0.3041,1255.6503,0.205337,-425.437688,-425.427706,-425.426762,-425.472336,37.397,-2119.2886557361,-2133.465966573,-2146.506858611,-1964.777742175
gdb_102682,COC(CO)CCC#C,2.66641,0.8054,0.67323,2.5,81.66,-0.2504,0.0572,0.3076,1702.0669,0.179258,-424.179415,-424.168475,-424.167531,-424.216344,38.715,-1957.5626436931,-1969.36169542,-1981.216595448,-1817.854039933
gdb_49915,C1CN1C2CN(C2)C=O,5.58719,0.80045,0.73844,4.9986,79.88,-0.2384,0.027,0.2654,1524.2886,0.159312,-419.178563,-419.16971,-419.168766,-419.214059,31.36,-1796.4955161,-1807.826446113,-1818.495354131,-1668.8984635491
gdb_73007,CC12CCN1C21COC1,2.77766,1.49308,1.19533,2.334,78.76,-0.2325,0.0672,0.2997,1107.4793,0.170807,-403.081836,-403.07343,-403.072486,-403.114693,32.102,-1884.402624401,-1896.90323119,-1908.165135213,-1748.772201632
gdb_32354,COc1c[nH]c(=O)cn1,4.99214,1.06476,0.88245,3.373,74.85,-0.2054,-0.0639,0.1415,1243.9675,0.113737,-453.991579,-453.983721,-453.982776,-454.024496,28.774,-1543.170760309,-1551.571223292,-1559.867519781,-1440.441261919
gdb_70788,CC12CC3(C)C(CC13)C2,2.76597,1.6292,1.39282,0.0993,89.34,-0.2576,0.0928,0.3503,1076.5807,0.207193,-351.141256,-351.133189,-351.132245,-351.172953,33.849,-2206.626613374,-2222.0068589641,-2235.047751002,-2050.7759680981
gdb_1656,CC(C)C(=O)CO,4.74889,1.54501,1.4705,2.928,60.84,-0.2628,-0.0244,0.2384,911.7875,0.145893,-346.87843,-346.869837,-346.868893,-346.912513,30.021,-1576.730569138,-1586.4469184941,-1595.93108952,-1466.861273346
gdb_19648,COC12C3C4C3C1C24,5.07532,1.79404,1.71913,1.1114,67.46,-0.2162,0.0833,0.2996,811.2209,0.129543,-346.472916,-346.466216,-346.465272,-346.503709,26.167,-1555.437306241,-1565.454232408,-1574.34477992,-1448.003372878
gdb_52537,CC#CC(=N)NC(=O)N,3.97261,0.74478,0.63005,6.1323,79.18,-0.2477,-0.0235,0.2242,1718.2703,0.123246,-434.090692,-434.080537,-434.079593,-434.128381,34.738,-1593.094121331,-1600.941748885,-1609.831668888,-1486.6215317561
gdb_115059,COC1OC=NC1CO,2.59456,1.30956,0.94019,3.2017,68.93,-0.2533,0.0106,0.2639,1242.2752,0.147816,-476.224178,-476.215287,-476.214343,-476.258345,31.841,-1700.714424867,-1711.132329285,-1721.208241298,-1578.764953316
gdb_104303,CCC1(C)CCC2OC12,2.73193,1.26574,1.19807,1.7309,84.02,-0.2536,0.0813,0.3349,1208.7014,0.205944,-388.297845,-388.288706,-388.287762,-388.331192,35.836,-2168.2117674121,-2182.9186958451,-2195.959587883,-2013.1404883141
gdb_90779,CC12CC3C1N2CC3O,3.85513,1.32892,1.22327,1.5221,77.92,-0.2389,0.0712,0.3101,1089.8341,0.172043,-403.118684,-403.110762,-403.109817,-403.150634,31.924,-1907.525076033,-1920.3293971781,-1931.590673692,-1771.3255026011
gdb_15439,COCC1CC1OC,4.65195,0.96008,0.87733,0.9795,73.33,-0.2428,0.0905,0.3334,1385.8177,0.174848,-386.098064,-386.088516,-386.087572,-386.133155,33.121,-1810.3622099821,-1822.1455739841,-1833.408105516,-1678.6273630851
gdb_32843,CCCc1[nH]cc(n1)O,4.33866,0.81162,0.7151,2.8074,79.48,-0.1919,0.0363,0.2282,1601.4143,0.160125,-419.260724,-419.251517,-419.250573,-419.295975,33.815,-1848.052283049,-1859.161074876,-1869.829982894,-1720.301490793
gdb_46623,C1CN2C(=C1)CCC2=O,2.88013,1.65512,1.07904,3.313,80.67,-0.2012,0.017,0.2182,1096.2902,0.150488,-402.015101,-402.007292,-402.006348,-402.048671,28.882,-1842.8684312001,-1853.966555374,-1864.042467387,-1721.0563841201
gdb_45543,O=C1NC2CCNC2=C1,4.39268,1.2586,1.02157,5.952,77.19,-0.2142,0.0008,0.215,1126.4728,0.14013,-418.063948,-418.056834,-418.05589,-418.095356,28.414,-1724.916191979,-1735.561254655,-1745.044170663,-1608.124844408
gdb_80684,OC1C2OC(C3CO3)C12,2.93833,1.57025,1.28401,3.309,67.69,-0.2251,0.061,0.286,1005.1332,0.135757,-458.881433,-458.873933,-458.872989,-458.913492,29.24,-1634.5856439201,-1644.9884881221,-1654.47140413,-1518.3069712021
gdb_100593,CCC(O)C(=O)NC=N,3.94041,0.79708,0.68658,1.8492,77.44,-0.2509,-0.0191,0.2318,1641.7682,0.158273,-456.386571,-456.376441,-456.375497,-456.422387,35.909,-1790.3465554091,-1800.8755289201,-1811.5444369381,-1662.694282066
gdb_4444,NC1=C(N)OC(=N)N1,3.59914,1.88426,1.24973,3.6793,62.61,-0.1779,0.0516,0.2294,912.1272,0.109143,-412.055091,-412.047561,-412.046617,-412.086404,28.776,-1325.998053026,-1333.714531199,-1341.419086701,-1231.028958439
gdb_121351,CCCC1CCCC1O,3.17408,0.86723,0.76184,1.3631,88.94,-0.2607,0.0688,0.3295,1640.1587,0.229473,-389.514691,-389.504303,-389.503359,-389.550909,38.363,-2303.9419641121,-2319.6422392921,-2333.86912334,-2137.3013015811
gdb_68880,CC12CC1(O)C1CCN21,2.30488,1.84787,1.39136,1.2001,78.86,-0.2037,0.0734,0.2771,1025.5887,0.170759,-403.084112,-403.075678,-403.074734,-403.116671,33.203,-1885.8308348851,-1898.313871422,-1909.575775445,-1750.013414434
gdb_94130,CC1COC1(C#C)C#C,1.9241,1.58149,1.25693,2.0112,80.81,-0.2581,-0.0032,0.2549,1117.8882,0.132157,-384.594762,-384.585314,-384.584369,-384.629136,34.858,-1728.0487169071,-1737.230428595,-1746.712717094,-1613.734774868
gdb_118005,CCCC(O)C(O)C#C,3.48567,0.77147,0.66318,0.1215,81.72,-0.2524,0.0303,0.2827,1723.8687,0.178384,-424.187564,-424.17629,-424.175346,-424.224332,40.393,-1962.6762145341,-1974.265678255,-1986.120578283,-1822.866581825
gdb_39849,C1OC11C2NC2C2OC12,2.96011,1.76952,1.39062,2.0036,67.5,-0.2464,0.05,0.2964,931.3288,0.125154,-437.806614,-437.799921,-437.798977,-437.837593,27.043,-1575.7077294681,-1585.728420689,-1594.618340692,-1465.384744669
gdb_44066,O=C1CC23CCC2C1O3,3.37291,1.5092,1.41034,3.5409,72.92,-0.2341,-0.0187,0.2154,965.4046,0.136449,-421.730295,-421.723537,-421.722593,-421.761218,28.111,-1676.4210414411,-1687.2901248301,-1696.773040838,-1559.6855421711
gdb_5319,CC(C)c1ccoc1,4.31996,1.45344,1.18396,0.8601,73.02,-0.2185,0.0244,0.2429,1042.5946,0.154232,-347.839941,-347.832055,-347.831111,-347.872444,29.645,-1785.4061770521,-1796.4559830331,-1806.532522555,-1665.674322307
gdb_18141,OC1C2CC(C#C)C12,3.4473,1.94705,1.56927,1.5838,69.73,-0.2517,0.0386,0.2904,845.2785,0.129858,-346.532542,-346.525039,-346.524095,-346.563956,28.966,-1592.853157875,-1602.366194315,-1611.256741827,-1485.808907601
gdb_38731,C1N2CC3CC12CCO3,2.63932,2.02955,1.6178,1.5184,77.87,-0.2277,0.0866,0.3144,918.2963,0.174581,-403.114652,-403.107941,-403.106997,-403.145168,28.944,-1904.994959745,-1918.559194289,-1929.821098312,-1767.895538407
gdb_119909,CCOC1C(C)C1(C)O,2.62534,0.95893,0.88586,1.2255,83.41,-0.2306,0.08,0.3105,1492.9283,0.202002,-425.408986,-425.39787,-425.396926,-425.445088,40.502,-2101.2778924181,-2114.7436080491,-2127.784500087,-1947.679376943
gdb_93279,CC1OCC(=O)C1(C)O,2.24609,1.67024,1.22794,1.0809,71.34,-0.2499,-0.0358,0.2141,1081.8309,0.15695,-460.189316,-460.180054,-460.17911,-460.222792,34.99,-1827.4423774531,-1838.5166562851,-1849.185564303,-1698.6819232161
gdb_85661,CC1CC(C#N)C(C)=C1,2.53722,1.23223,0.91547,4.0913,86.33,-0.251,0.0074,0.2583,1326.4,0.170934,-366.057072,-366.047812,-366.046868,-366.091175,34.39,-2005.5388442881,-2017.5041859001,-2028.766089923,-1870.9463214051
gdb_113892,CCC1CN1CC(C)=O,4.01045,0.73199,0.67759,2.8972,84.13,-0.2304,-0.0075,0.2229,1745.8869,0.191176,-404.340166,-404.329506,-404.328562,-404.37748,37.624,-2046.164404457,-2059.027711448,-2071.475607481,-1899.959827529
gdb_117892,CCOC(C)C#CCO,3.07937,0.59306,0.52327,1.0325,86.59,-0.247,0.0309,0.2779,2159.0382,0.178376,-424.180683,-424.169035,-424.16809,-424.219909,39.349,-1958.3583251051,-1969.71310046,-1981.567372979,-1820.091109518
gdb_60621,CC1CC1N(C)C(N)=O,2.48974,1.3376,1.01934,3.4902,79.66,-0.2278,0.0567,0.2845,1249.9553,0.181949,-420.43008,-420.419987,-420.419043,-420.465008,37.324,-1953.982077339,-1966.3120016801,-1978.166901708,-1812.6576379041
gdb_40032,C1NC11CC2CN3C2C13,3.44811,1.56339,1.44675,0.5215,77.79,-0.2242,0.0746,0.2988,970.1349,0.162621,-382.002016,-381.995291,-381.994347,-382.032908,28.219,-1822.3865374401,-1835.0534341141,-1845.722342132,-1692.1564571251
gdb_18163,CCC1OC2C(C)C12,3.29993,1.56924,1.37265,1.5292,74.57,-0.2309,0.0769,0.3078,1022.1971,0.176616,-348.966472,-348.958178,-348.957234,-348.999122,31.391,-1864.462898417,-1877.033786214,-1888.296317746,-1731.452325723
gdb_119090,COC1(CCC1)CCO,2.07647,1.18474,0.90133,0.4681,81.76,-0.2442,0.08,0.3243,1409.5693,0.204161,-425.40113,-425.390784,-425.389839,-425.436625,38.039,-2096.3481817141,-2110.297079275,-2123.337343804,-1942.368768276
gdb_27817,Cc1nc(oc(=O)n1)C,2.0555,1.90033,0.9996,4.3888,71.04,-0.2773,-0.0728,0.2045,1139.815,0.111318,-454.028234,-454.019767,-454.018823,-454.061916,29.809,-1566.172102704,-1574.190412706,-1582.487336704,-1463.922648699
gdb_107210,COC12CC1C1NC1C2,3.8273,1.26664,1.13322,1.0938,78.2,-0.2341,0.0736,0.3077,1141.0211,0.172042,-403.103416,-403.095441,-403.094497,-403.135687,31.764,-1897.944268621,-1910.715331789,-1921.977235812,-1761.9461255781
gdb_70733,CC12CC1CCCCC2,2.29672,1.50077,1.12632,0.1699,92.05,-0.2504,0.0846,0.335,1234.8047,0.231655,-352.371491,-352.362717,-352.361773,-352.404106,36.088,-2350.758528075,-2367.4722302901,-2381.699114338,-2182.1129742891
gdb_11230,CC1=CC(CC1)C=O,4.71289,1.21743,1.02531,3.3608,76.01,-0.2359,-0.0217,0.2141,1150.9304,0.153297,-347.836972,-347.828778,-347.827834,-347.870172,29.635,-1783.5431028311,-1794.3996360401,-1804.476175562,-1664.2486218591
gdb_95990,NC(=O)C1CCCC1O,2.85752,1.26311,1.05168,4.7354,75.19,-0.2475,0.018,0.2655,1202.773,0.172518,-440.341051,-440.331906,-440.330962,-440.375964,33.946,-1910.386517073,-1922.4227672021,-1933.684671225,-1775.7902291361
gdb_122502,COCCN1CC1C=O,3.5292,0.6857,0.60787,2.0699,79.07,-0.2429,-0.0327,0.2102,1821.7867,0.168319,-440.240471,-440.230349,-440.229405,-440.277116,34.97,-1847.2716618531,-1858.694835689,-1869.956739712,-1713.762219504
gdb_8412,CC1(O)CC11CCO1,3.56242,1.6801,1.48266,2.3686,68.69,-0.2209,0.0698,0.2907,932.1664,0.15166,-384.89884,-384.890473,-384.889529,-384.931393,31.317,-1685.6899768801,-1696.437323523,-1706.513863045,-1565.733473913
gdb_5786,c1c(nco1)N2CC2,6.30481,1.51368,1.34836,0.2887,63.61,-0.2357,0.0029,0.2386,888.5019,0.109112,-378.714238,-378.707859,-378.706915,-378.745486,23.598,-1409.6606904511,-1418.100686501,-1425.805242003,-1315.267021617
gdb_40149,C1NC11COC11CCC1,2.49797,1.60778,1.27503,1.8529,78.28,-0.2399,0.0546,0.2945,1076.5519,0.171476,-403.090083,-403.081979,-403.081035,-403.122896,31.662,-1889.577691124,-1902.267805631,-1913.529709654,-1753.919657959
gdb_38754,C1C2CC3COC1C2O3,2.36143,2.30969,1.79941,1.8485,72.51,-0.229,0.0664,0.2954,867.4335,0.163583,-423.022316,-423.01601,-423.015066,-423.052717,26.861,-1859.3242272161,-1872.2540501611,-1882.922958179,-1728.890206476
gdb_37048,C1C23COC12CCOC3,2.82937,1.72886,1.45289,0.723,73.92,-0.2285,0.0681,0.2966,966.1609,0.161444,-422.981195,-422.974064,-422.973119,-423.012467,29.166,-1833.5204296271,-1845.932557647,-1856.600838156,-1703.632969226
gdb_11257,OC1CC(C=C1)C#C,5.41296,1.28478,1.13722,1.1849,72.05,-0.2509,0.0013,0.2522,1034.1281,0.130162,-346.574733,-346.566996,-346.566052,-346.606863,29.306,-1619.328390094,-1628.694589428,-1637.58513694,-1512.733436264
gdb_88752,CC1CC1C1OC2CC12,3.32052,1.12926,1.10119,1.6003,81.55,-0.2311,0.0738,0.3049,1230.5087,0.182425,-387.029437,-387.020951,-387.020007,-387.06279,33.069,-2000.125951654,-2013.4655379761,-2025.320438004,-1858.4293993821
gdb_130983,c1conc1NCC=O,4.18595,0.96074,0.80925,1.3147,67.88,-0.2319,-0.0409,0.191,1324.7369,0.112224,-453.933567,-453.925384,-453.92444,-453.967853,28.892,-1506.767708201,-1514.964230759,-1523.261154757,-1404.897269632
gdb_15650,OCC1N=CNC1=O,3.48677,1.81538,1.26337,4.0098,58.67,-0.255,-0.0266,0.2285,902.1657,0.108678,-415.899839,-415.892676,-415.891732,-415.931608,26.015,-1389.451135597,-1397.398537082,-1405.103092584,-1295.12837528
gdb_58621,C[NH+](C)C1(CC1)C([O-])=O,2.26761,1.43983,1.16435,5.1553,75.02,-0.2347,0.0222,0.2569,1161.7101,0.169777,-440.297489,-440.287982,-440.287038,-440.332757,35.273,-1883.0509700151,-1894.8600618861,-1906.121965909,-1748.6774477731
gdb_31182,COc1c(cco1)C=O,2.80756,1.32437,0.90506,5.0515,72.86,-0.2188,-0.0274,0.1914,1216.8627,0.111914,-457.795292,-457.786972,-457.786028,-457.828956,29.317,-1580.8740110651,-1588.9851923991,-1597.282116397,-1478.973452064
gdb_129318,N=C1ON=NC(C=O)=C1,3.24892,1.3057,0.93139,0.6731,69.37,-0.2793,-0.1312,0.1481,1130.3337,0.075761,-468.763768,-468.756234,-468.75529,-468.796321,26.821,-1251.95575608,-1257.893246238,-1264.411182221,-1168.746180153
gdb_54756,CC(=O)C1C2CC1(C)O2,2.70648,1.33403,1.12796,2.0996,76.33,-0.2333,-0.0244,0.2089,1163.5909,0.156471,-422.982732,-422.973689,-422.972745,-423.017006,33.591,-1834.4849109601,-1845.6972417721,-1856.36614979,-1706.481232577
gdb_102348,C(C(CN)(C#N)C#N)N,1.85294,1.43617,1.17763,5.9684,72.88,-0.2579,-0.0017,0.2563,1167.8334,0.135503,-414.187059,-414.176694,-414.17575,-414.222398,35.945,-1641.294342639,-1649.898746047,-1659.381662055,-1526.609542781
gdb_81719,CC1C2OC2(C#C)C1=O,3.29843,1.31154,1.03795,2.7606,74.82,-0.246,-0.0379,0.2081,1134.9533,0.109351,-420.566404,-420.557907,-420.556963,-420.599522,31.334,-1573.920583836,-1581.921323586,-1590.218247584,-1471.933428593
gdb_89644,OC1CC2(CC12)N1CC1,4.12433,1.1048,1.02058,1.6248,79.47,-0.2147,0.0742,0.2889,1223.4451,0.17082,-403.078061,-403.069669,-403.068725,-403.110989,32.869,-1882.0337779261,-1894.543169841,-1905.805073864,-1746.4479082961
gdb_131042,c1c(nncn1)NC=O,4.58987,1.16356,0.92824,5.3322,70.65,-0.2381,-0.0787,0.1594,1150.2168,0.090603,-448.948743,-448.941413,-448.940469,-448.982247,25.797,-1355.75829486,-1362.712349598,-1369.823281586,-1266.407915859
gdb_112285,OCC1OC(=N)C1CO,2.74594,1.11912,0.86954,1.4944,69.41,-0.2672,0.0103,0.2775,1315.3112,0.147546,-476.209073,-476.200007,-476.199063,-476.243369,33.061,-1691.235901422,-1701.543991765,-1711.619903778,-1569.367378532
gdb_5707,c1[nH]c2c(n1)OCO2,5.1402,2.23912,1.58357,3.6108,55.37,-0.1829,0.0244,0.2073,725.7795,0.086527,-414.646401,-414.640527,-414.639582,-414.67634,22.028,-1230.7591295691,-1237.7382846671,-1244.2562206501,-1148.658989554
gdb_114449,CCC1OC2C3OC2C13,4.69253,1.14016,1.07,1.6042,74.36,-0.235,0.0693,0.3043,1178.5969,0.159508,-422.961166,-422.953611,-422.952666,-422.993357,29.804,-1820.9520518661,-1833.0981160701,-1843.766396579,-1691.641272236
gdb_65197,OC1(CC1)C1NC1C=O,2.96278,1.1014,0.99962,3.9792,74.41,-0.246,-0.025,0.2209,1246.849,0.146172,-439.047158,-439.038365,-439.037421,-439.08103,33.072,-1726.3086344501,-1736.788662259,-1746.864574272,-1604.430071416
gdb_62439,OC1(C#C)C2CC=CC12,3.88924,1.21662,1.19923,0.9458,81.43,-0.2201,0.0111,0.2312,1091.1231,0.134956,-384.645573,-384.637449,-384.636505,-384.677751,32.066,-1759.9330767061,-1769.9456103101,-1779.428526318,-1644.241124903
gdb_53053,CC#CC1=C(COC1)C,3.14665,0.9277,0.72949,2.1737,93.43,-0.2132,-0.0106,0.2026,1569.3344,0.157394,-385.886088,-385.876011,-385.875067,-385.922987,34.435,-1910.515783927,-1921.0798979421,-1931.74880596,-1784.4153403411
gdb_132788,c1nc(c(c(n1)F)F)N,2.45508,1.84639,1.05417,3.3953,60.39,-0.2447,-0.0219,0.2228,994.4595,0.078065,-518.114048,-518.106908,-518.105964,-518.145629,26.757,-1278.297328882,-1284.482057586,-1290.999993569,-1194.652261709
gdb_61745,CC(OC=O)C(=O)C#N,3.42157,0.98314,0.81553,3.1653,65.24,-0.2953,-0.11,0.1853,1322.1796,0.097361,-473.855663,-473.846266,-473.845321,-473.890995,31.398,-1470.1531855601,-1476.699359448,-1484.402659932,-1375.676685538
gdb_102646,COC(CO)CC(C)C,2.18475,0.94852,0.78025,2.0797,85.74,-0.25,0.0667,0.3168,1634.137,0.226201,-426.62272,-426.611028,-426.610084,-426.660411,41.845,-2235.0552811101,-2249.936657045,-2264.163541093,-2069.082915664
gdb_94544,CC1OCC1C(C)(C)C,2.34365,1.2489,1.05245,1.8209,87.88,-0.2389,0.0648,0.3036,1321.007,0.226901,-389.480632,-389.470009,-389.469065,-389.51585,40.364,-2282.5696350811,-2298.122445646,-2312.349329694,-2115.30146355
gdb_29578,NC1=CNC=C1C1CN1,2.88265,1.37059,0.98062,3.1711,78.92,-0.1802,0.0458,0.226,1188.3845,0.150254,-398.12555,-398.117023,-398.116079,-398.159165,32.352,-1751.301062902,-1761.9480081051,-1772.023920118,-1629.157063561
gdb_10482,CCC1(CC1)CC#C,2.56446,1.63607,1.20968,0.5547,80.07,-0.2593,0.0528,0.3121,1089.3043,0.175129,-311.829731,-311.820601,-311.819657,-311.863459,34.286,-1915.332543011,-1927.3794607931,-1938.641992325,-1783.254448691
gdb_117208,CC1(CC1)C(=O)COC,3.51381,0.90193,0.77127,3.5656,81.13,-0.241,-0.0084,0.2326,1545.7161,0.179416,-424.219821,-424.209523,-424.208579,-424.256033,36.824,-1982.9177723471,-1995.1196848521,-2006.97458488,-1842.7592446341
gdb_26444,OC(C=O)C1=NC=CO1,3.90027,1.06756,1.06529,2.0034,64.6,-0.2513,-0.0527,0.1985,1146.1267,0.100607,-473.852113,-473.844306,-473.843362,-473.885756,27.664,-1467.92552861,-1475.469441808,-1483.173369801,-1372.389165887
gdb_4775,CCc1cc(c[nH]1)O,5.49472,1.20267,1.06609,1.9,71.86,-0.1797,0.0481,0.2278,1123.8479,0.142518,-363.90002,-363.891654,-363.89071,-363.933199,30.78,-1674.502118919,-1684.3615403271,-1693.845083844,-1561.5718342251
gdb_133866,C1C2OC3CC4OC1C234,2.90067,2.05927,1.45675,2.3806,84.17,-0.1575,-0.0752,0.0823,892.5613,0.135006,-421.679014,-421.672181,-421.671237,-421.709861,28.307,-1644.2417524121,-1655.0637726261,-1664.546688634,-1527.458562458
gdb_7077,OC(CC=O)CC#C,6.38051,0.85483,0.80573,2.9553,67.93,-0.2479,-0.026,0.222,1360.9616,0.126303,-383.7091,-383.699733,-383.698789,-383.743991,32.393,-1566.969039134,-1575.311771289,-1584.202318801,-1461.850613981
gdb_93821,CC1OCC(C)C(C)=C1,2.2515,1.40696,1.05738,1.2334,89.05,-0.2336,0.026,0.2595,1280.65,0.205284,-388.315335,-388.305653,-388.304709,-388.349358,37.011,-2179.1868998221,-2193.553090868,-2206.593982906,-2024.539816808
gdb_32332,COC1=COC(=N)N1C,3.29622,1.31416,0.9509,4.2237,72.69,-0.1806,0.0562,0.2368,1205.6267,0.135193,-455.152911,-455.143603,-455.142659,-455.187978,32.58,-1644.0654223831,-1653.333102804,-1662.816018812,-1529.314106571
gdb_77019,CC1C(CC#C)C1C#N,2.31612,1.20025,0.94619,4.1667,82.03,-0.2675,0.0271,0.2947,1294.57,0.145885,-364.785215,-364.775627,-364.774682,-364.820141,34.733,-1835.2887499891,-1845.2711631611,-1855.346447665,-1714.5836287851
gdb_5458,C#Cc1c(cc[nH]1)N,3.54222,1.94902,1.25926,1.3853,76.4,-0.1777,0.0111,0.1888,906.8864,0.10809,-341.589486,-341.581897,-341.580953,-341.620859,29.05,-1468.053540446,-1475.734878115,-1483.439433617,-1373.994333909
gdb_7552,COCC1(C)CC1C,3.15773,1.26203,1.06576,1.0138,79.81,-0.2495,0.0844,0.3339,1238.2955,0.19798,-350.188275,-350.178336,-350.177392,-350.222903,35.872,-2003.30365723,-2016.61939821,-2029.067921752,-1858.163335566
gdb_16436,CN1C2C3NC2C13C,3.38695,2.28548,1.72852,1.1188,72.02,-0.2118,0.0752,0.2871,821.8357,0.153681,-343.867575,-343.860354,-343.85941,-343.898427,28.54,-1641.871650919,-1653.338122876,-1663.414662398,-1520.743588649
gdb_122852,COC(=N)OCCCO,6.90194,0.52019,0.48966,2.4393,74.26,-0.256,0.0613,0.3173,2201.6022,0.168874,-477.418911,-477.408097,-477.407153,-477.456195,36.645,-1822.56851505,-1833.556825149,-1844.818729172,-1689.20402728
gdb_87755,CC1NC11CN(C1)C=O,4.62658,0.85478,0.81247,3.5594,79.46,-0.2423,0.0228,0.2651,1450.7523,0.158795,-419.190724,-419.181595,-419.180651,-419.225977,32.717,-1804.126653049,-1815.2843905781,-1825.953298596,-1676.377115811
gdb_11641,CC1N2CC1(C2)C#C,3.27864,1.84952,1.45541,1.2857,75.45,-0.2388,0.0364,0.2752,912.6345,0.142044,-326.614498,-326.607025,-326.60608,-326.645998,29.061,-1632.010346984,-1642.4307614381,-1651.913677446,-1518.282498351
gdb_87324,OC1CC1(CC#C)C=O,2.07482,1.33667,0.95216,2.4048,75.06,-0.2528,-0.0281,0.2246,1246.5862,0.132015,-421.783019,-421.773315,-421.772371,-421.818102,34.897,-1709.5058259571,-1718.5262678321,-1728.00918384,-1595.380764127
gdb_53799,CC1(CC1)C(=O)C(=O)N,2.86023,1.31008,0.9716,0.9908,74.12,-0.2364,-0.0619,0.1745,1215.8496,0.146398,-439.127832,-439.118487,-439.117543,-439.162905,34.663,-1776.9322955161,-1787.0659383571,-1797.1418503701,-1655.8073707911
gdb_10735,CC(C)(C#C)C1CO1,2.48265,1.90197,1.5447,1.7947,72.91,-0.2569,0.0529,0.3098,942.9924,0.150583,-347.750596,-347.741627,-347.740682,-347.783579,33.364,-1729.341385447,-1739.7115991811,-1749.787511194,-1609.910735022
gdb_3238,OC12CC1N1CC21,5.35737,2.71072,2.33645,2.6057,56.36,-0.221,0.0688,0.2898,604.2059,0.113322,-324.473588,-324.467734,-324.46679,-324.502715,23.505,-1311.102871893,-1319.872310168,-1327.577493179,-1218.128000908
gdb_65758,CC1(COC1=O)OC=N,2.64847,1.246,1.10788,2.8614,66.96,-0.2679,-0.0152,0.2527,1150.0752,0.122687,-475.03841,-475.029593,-475.028649,-475.072397,31.206,-1584.4859528691,-1593.173187465,-1602.063107468,-1475.7944914701
gdb_87270,CC1CC1(C=O)C(N)=O,2.08907,1.55318,1.04356,2.0017,74.6,-0.2508,-0.0347,0.2162,1180.6028,0.146503,-439.131509,-439.122266,-439.121322,-439.165492,34.324,-1779.2396461091,-1789.4372948681,-1799.5132068811,-1657.430736574
gdb_103894,CC1(CO)CN1CC=O,4.48971,0.72502,0.69055,1.9266,76.76,-0.2437,-0.0256,0.2181,1639.1676,0.167403,-440.25505,-440.244741,-440.243796,-440.291144,36.61,-1856.420115564,-1867.725945217,-1878.987221731,-1722.564915756
gdb_131334,c12[nH]nnn1c(nn2)O,3.67429,1.7858,1.20173,1.2287,57.84,-0.2365,-0.054,0.1825,892.2946,0.068224,-480.989613,-480.983306,-480.982362,-481.020245,23.787,-1084.196245002,-1090.013880941,-1095.938820919,-1005.798408087
gdb_115863,OCC1OCC2C(O)C12,2.81359,1.31366,1.17994,2.5957,70.28,-0.2434,0.0632,0.3066,1119.2301,0.160553,-460.141101,-460.132936,-460.131992,-460.173756,31.901,-1797.1870310181,-1808.949687223,-1819.6185952411,-1667.9113918921
gdb_8030,CC12CCC1C(O)C2,3.28864,1.8601,1.47758,1.3557,74.42,-0.2467,0.0737,0.3205,935.2326,0.17705,-348.982143,-348.974102,-348.973158,-349.014187,31.422,-1874.2965919561,-1887.0262395301,-1898.288771062,-1740.9057488081
gdb_110249,CCN1C2C(O)C1C2=O,2.12284,1.59081,1.0662,1.951,73.52,-0.2451,-0.0106,0.2346,1160.6069,0.14643,-439.022171,-439.013708,-439.012764,-439.055405,32.199,-1710.6290670671,-1721.316172846,-1731.392084859,-1588.350153291
gdb_46364,O=C1COC1C1COC1,3.36461,1.13123,0.89889,1.6673,68.95,-0.252,-0.0396,0.2123,1254.65,0.134854,-458.925709,-458.917353,-458.916409,-458.960304,29.298,-1662.3692324041,-1672.234928902,-1681.71784491,-1547.68192251
gdb_48030,C#CC(=O)CC#CC=O,8.07535,0.56559,0.53027,4.7258,78.35,-0.2691,-0.0777,0.1914,1902.2632,0.084507,-419.374754,-419.365061,-419.364117,-419.411658,31.683,-1454.0011039001,-1459.4742373981,-1466.5851693861,-1367.7606595031
gdb_49156,O=CC1=CN2C3CC1C23,4.01504,1.38038,1.19381,2.5137,76.49,-0.2402,-0.0587,0.1815,1019.6824,0.125588,-400.713241,-400.706501,-400.705557,-400.744513,26.649,-1653.791184374,-1663.783010181,-1672.672930184,-1543.908083384
gdb_3670,Cc1cc(n[nH]1)N,7.44031,1.99441,1.59195,2.1592,60.19,-0.196,0.036,0.232,759.1301,0.115322,-320.785748,-320.778681,-320.777737,-320.81738,25.405,-1346.1109714941,-1354.118613843,-1361.823796854,-1254.3478203881
gdb_119628,OCCC12CC1OCC2,4.07166,0.879,0.81397,2.3609,77.88,-0.226,0.0775,0.3035,1456.1947,0.18292,-424.208119,-424.199118,-424.198174,-424.242221,33.905,-1975.5746620291,-1988.590453707,-2000.445353735,-1834.0920903261
gdb_7771,CC1CC=CC(C)C1,3.1989,1.61764,1.15574,0.2287,83.97,-0.2349,0.0303,0.2652,1115.5621,0.2015,-313.101561,-313.0932,-313.092256,-313.133821,32.799,-2085.565694567,-2099.8722722581,-2112.3207958,-1939.1954552631
gdb_68962,CC12CC1(C=CC2)C#C,2.53598,1.61097,1.21635,0.9647,87.74,-0.2224,0.0142,0.2366,1088.3477,0.158351,-348.727815,-348.719328,-348.718383,-348.760261,33.804,-1947.8739047331,-1959.4363855671,-1970.104666076,-1819.2351872421
gdb_98163,CC(C)(C#N)C(=O)NC,2.14329,1.36268,1.02342,0.8966,77.48,-0.2626,0.0165,0.2792,1252.7977,0.157171,-419.265489,-419.254819,-419.253875,-419.3018,37.295,-1851.042363434,-1861.233109594,-1871.902017612,-1723.956730718
gdb_66951,OC12C3CN(C13)C21CC1,2.53339,1.97945,1.42509,0.9975,75.41,-0.2208,0.0641,0.2849,954.601,0.147756,-401.844484,-401.837147,-401.836202,-401.875726,30.259,-1735.804728147,-1747.1990365691,-1757.274321073,-1612.5318401151
gdb_3691,Cc1[nH]c(nn1)C,7.27251,2.05317,1.63383,5.488,59.86,-0.2395,0.0246,0.2641,757.131,0.114286,-320.795216,-320.788281,-320.787337,-320.826056,24.486,-1352.052226706,-1360.142700243,-1367.847883254,-1259.792088472
gdb_29140,Cc1coc(=O)c(n1)N,3.15449,1.45101,1.00003,2.2749,74.24,-0.2125,-0.0491,0.1634,1127.1399,0.112492,-454.012946,-454.004406,-454.003462,-454.047418,30.841,-1556.5787451121,-1564.5512469571,-1572.8481709551,-1454.8250232171
gdb_54184,CC(=O)C1(C)CC2CC12,2.46441,1.43563,1.28307,2.6124,81.8,-0.2316,-0.0076,0.2241,1129.3725,0.180761,-387.0843,-387.074977,-387.074033,-387.118388,35.318,-2034.552977921,-2047.36733921,-2059.222239238,-1893.317644764
gdb_4406,c1c([nH]c(=O)cn1)N,3.7962,1.99676,1.31037,5.7156,66.55,-0.2095,-0.0439,0.1656,856.254,0.098145,-394.838866,-394.832277,-394.831333,-394.869409,25.365,-1339.261710759,-1346.680749666,-1353.792309163,-1250.803022047
gdb_18730,OC1CCCC2OC12,3.14451,2.11794,1.46342,1.9858,66.43,-0.2594,0.0804,0.3398,880.1212,0.155728,-384.938448,-384.931309,-384.930365,-384.969619,28.115,-1710.5443533521,-1722.0622810471,-1732.138820569,-1589.720632947
gdb_90983,CC1CN2C3CC2C13O,2.69156,1.86131,1.35219,2.0396,78.13,-0.2265,0.0657,0.2922,1003.3831,0.171978,-403.092592,-403.084804,-403.08386,-403.124303,31.709,-1891.1521112051,-1904.0405185561,-1915.302422579,-1754.802563122
gdb_105971,CCC12C3C4C1C4(C)N23,3.90313,1.2056,1.16312,1.6099,82.55,-0.2071,0.0745,0.2816,1181.0899,0.169577,-365.906621,-365.898107,-365.897163,-365.939559,32.926,-1911.129487729,-1923.5629510551,-1934.824855078,-1775.805916861
gdb_125375,Cc1c[nH]nc1C2CC2,2.87011,1.32139,0.98024,1.9225,82.96,-0.2185,0.0275,0.246,1237.816,0.161011,-382.088441,-382.079849,-382.078905,-382.122588,31.974,-1876.619002765,-1888.1143401361,-1898.783248154,-1748.4314642451
gdb_44547,O=C1CC2C3NC3C2N1,3.46306,1.4749,1.39584,5.2228,71.34,-0.2311,0.0438,0.2749,967.5439,0.139252,-418.0046,-417.9978,-417.996856,-418.03589,27.59,-1687.674787847,-1698.516888349,-1707.999804357,-1570.8093942141
gdb_110239,COC1C2C(=O)CC12C,1.96316,1.66919,1.0866,3.3301,77.5,-0.2352,-0.0049,0.2303,1181.3091,0.157056,-423.011615,-423.002451,-423.001507,-423.045648,33.774,-1852.6092534071,-1863.74565563,-1874.414563648,-1724.4543453551
gdb_22339,ON=C1CC(O)CC1=O,3.33473,1.13922,0.87248,1.9791,70.72,-0.2354,-0.0692,0.1662,1254.6747,0.123157,-474.999376,-474.990892,-474.989948,-475.032664,31.695,-1559.991766563,-1568.887961656,-1577.777881659,-1450.861676373
gdb_8552,CC12CC3CC1(C)C23,2.76318,2.60654,1.65723,0.3335,78.98,-0.2333,0.0936,0.3269,868.9893,0.177319,-311.831735,-311.824136,-311.823191,-311.862885,30.417,-1916.590071047,-1929.5977051081,-1940.859609131,-1782.8942585251
gdb_34515,N#CC1=CC2C3CC2C13,5.01837,1.18682,1.08177,4.747,81.68,-0.2447,-0.0525,0.1922,1099.3748,0.126841,-363.577192,-363.57068,-363.569736,-363.608117,26.35,-1705.095065196,-1715.230590564,-1724.120510567,-1595.250242255
gdb_88698,CC1CC1C1OC1C#N,3.42944,0.98003,0.83953,3.953,77.92,-0.2799,-0.0009,0.2791,1383.509,0.146496,-401.925018,-401.916054,-401.91511,-401.95952,32.604,-1786.3405379531,-1796.713889232,-1806.789801245,-1665.1133292611
gdb_125464,Cc1[nH]c2c(n1)[nH]nn2,5.4798,1.30783,1.06284,3.7221,70.99,-0.2253,-0.0179,0.2074,1057.223,0.104248,-429.060777,-429.053741,-429.052797,-429.092444,26.35,-1413.789699671,-1421.816794799,-1429.520722792,-1316.549022504
gdb_45318,N=C1OC2CN=COC12,2.94559,1.70925,1.34233,2.547,66.34,-0.2608,0.001,0.2618,943.6167,0.11493,-453.944772,-453.937816,-453.936872,-453.976723,26.155,-1513.798946546,-1522.765422647,-1531.062346645,-1410.463274462
gdb_9197,C#CCOC(=O)CN,7.37438,0.88198,0.79873,1.2786,64.79,-0.2493,0.0081,0.2574,1361.9612,0.116539,-399.783886,-399.774677,-399.773732,-399.819449,31.004,-1465.293755864,-1472.846454188,-1481.143378186,-1366.974390726
gdb_3330,C1C2CC=CCC12,3.93521,3.24034,2.14039,0.2635,68.36,-0.2339,0.0323,0.2662,666.109,0.151278,-272.58837,-272.582411,-272.581467,-272.617854,23.938,-1668.067014124,-1679.437477204,-1688.92164823,-1555.8238517851
gdb_131744,C#Cc1cc(no1)CO,4.7589,0.93054,0.79249,2.7122,76.1,-0.2476,-0.0433,0.2043,1359.5477,0.099612,-436.639114,-436.63078,-436.629836,-436.672749,29.91,-1470.942591882,-1478.1564353461,-1485.860363339,-1375.657232759
gdb_63417,CC1(O)CN(C=O)C=C1,4.00449,0.99374,0.94759,2.2739,78.02,-0.225,-0.0143,0.2107,1284.1185,0.146869,-439.122675,-439.113794,-439.112849,-439.156415,33.185,-1773.6962316031,-1784.12103862,-1794.196323124,-1651.734837381
gdb_88648,CN1CC1C1CC(=O)C1,4.30709,0.86523,0.77334,2.3729,80.91,-0.2293,-0.0203,0.209,1478.838,0.169302,-403.121041,-403.111963,-403.111019,-403.155665,33.71,-1909.004114746,-1921.0830354871,-1932.34493951,-1774.48250038
gdb_48802,O=CC12CC1CC2C#N,2.22146,1.5251,1.14723,5.1109,74.98,-0.2645,-0.0388,0.2257,1093.8719,0.124203,-400.748419,-400.740397,-400.739453,-400.781367,29.555,-1675.8656959761,-1685.0530552451,-1693.942975248,-1567.03430007
gdb_112137,CCC1OC(=N)C(=N)O1,3.25259,1.20056,0.92842,1.8089,72.72,-0.2808,-0.0482,0.2326,1258.4509,0.136147,-455.175679,-455.167194,-455.16625,-455.209559,31.009,-1658.3525472951,-1668.1366676231,-1677.619583631,-1542.8563783001
gdb_56843,OC(C#N)C1C2CN1C2,3.16571,1.18985,1.01459,4.5455,73.26,-0.2485,0.005,0.2535,1184.3146,0.136696,-417.91917,-417.911106,-417.910161,-417.952591,30.103,-1634.066693977,-1644.115623103,-1653.597911602,-1518.538522023
gdb_10147,CCNC(=NC)C=O,4.03611,1.11347,0.88828,3.0489,74.85,-0.2259,-0.0648,0.1611,1304.5725,0.151026,-381.126762,-381.116948,-381.116004,-381.162037,33.45,-1667.837973339,-1677.67668695,-1687.753226472,-1549.229359704
gdb_109159,CNC1=NCC(C)C1=O,3.15082,1.19309,0.91369,0.4044,79.82,-0.2253,-0.0496,0.1757,1310.7766,0.15939,-419.25291,-419.243336,-419.242392,-419.287937,33.903,-1843.148927723,-1854.027423747,-1864.696331765,-1715.257573451
gdb_71765,CC12CC3C4CC1C2N34,3.14438,1.8172,1.57767,1.7086,80.27,-0.2284,0.0904,0.3188,938.8274,0.174329,-366.009251,-366.002426,-366.001482,-366.039915,28.97,-1975.5307363991,-1989.0240624261,-2000.285966449,-1838.7802100651
gdb_55231,CC(=O)C1OCC(=O)O1,3.55429,1.10324,1.02998,2.1613,62.05,-0.2647,-0.045,0.2197,1167.3567,0.110499,-494.949474,-494.940878,-494.939934,-494.984299,29.591,-1540.9487509401,-1548.886112281,-1557.183036279,-1439.520706216
gdb_23395,ON=C1C2CCCC1N2,2.9474,1.31751,1.22503,0.1326,78.63,-0.232,0.0152,0.2473,1109.0244,0.161983,-419.144116,-419.136277,-419.135333,-419.176418,30.919,-1774.879713577,-1786.8469377161,-1797.515845734,-1645.2783972801
gdb_61133,OC(CC#C)C#CC#C,6.20143,0.59862,0.55741,1.4561,91.17,-0.2523,-0.0294,0.2229,1871.7051,0.108196,-383.392296,-383.382313,-383.381369,-383.427698,35.637,-1601.342099627,-1608.4109885121,-1616.70791251,-1501.044198612
gdb_32011,CCC1=CN=CC(=N)O1,2.8588,1.34063,0.96747,1.9002,82.1,-0.225,-0.0664,0.1586,1218.4548,0.1367,-418.035877,-418.027633,-418.026689,-418.069311,30.44,-1707.3013868401,-1717.237364346,-1726.720280354,-1591.7813725031
gdb_100442,CC(=O)C#CC(O)CO,4.08446,0.60528,0.5594,1.4051,77.48,-0.2668,-0.0595,0.2074,1938.1623,0.132331,-458.941164,-458.93065,-458.929706,-458.978547,35.846,-1672.0673839991,-1680.578916075,-1690.061832083,-1559.129569197
gdb_87904,CC1N=COC11CC1O,2.52314,1.51924,1.22746,2.8307,72.27,-0.2351,0.024,0.2591,1075.0974,0.147102,-439.078708,-439.070233,-439.069289,-439.111995,32.122,-1746.1065434001,-1756.786119071,-1766.862031084,-1623.860887601
gdb_30099,CC1CN1C1=CN=CO1,3.71453,1.18291,1.16512,3.0023,75.64,-0.2141,0.0082,0.2223,1123.2816,0.136823,-418.007238,-417.999326,-417.998382,-418.041098,29.295,-1689.330156589,-1699.474467083,-1708.957383091,-1574.077461086
gdb_61800,CC(OC=O)C(C)C=O,2.42735,0.98013,0.87946,3.6924,73.64,-0.2571,-0.0333,0.2239,1403.1456,0.154796,-460.199903,-460.189214,-460.18827,-460.238253,36.045,-1834.0858152361,-1844.264638725,-1854.933546743,-1708.383839865
gdb_85378,CC1CC(=N)OC(=O)O1,2.05842,1.79914,0.99848,3.8279,67.96,-0.2862,-0.0125,0.2737,1142.8862,0.124335,-475.087188,-475.079097,-475.078153,-475.12028,29.788,-1615.0945868711,-1624.237393001,-1633.127313004,-1505.841504917
gdb_48795,O=CC12NC1CC21CC1,2.82012,1.44682,1.1492,2.7085,78.55,-0.2375,-0.0352,0.2024,1100.3789,0.147414,-401.897574,-401.889598,-401.888654,-401.929991,30.825,-1769.119180957,-1780.112511128,-1790.188423141,-1646.583616
gdb_111253,OCC1C2COCC1O2,2.63841,1.37984,1.30687,0.3763,69.92,-0.2398,0.0543,0.2942,1072.5335,0.160661,-460.126853,-460.118818,-460.117873,-460.159619,30.713,-1788.2462827861,-1800.090515161,-1810.75879567,-1659.0402971591
gdb_77577,CC12NC1C1(CC1)C2O,2.76702,1.40376,1.22361,2.6267,80.0,-0.2288,0.0741,0.3028,1127.129,0.170654,-403.092273,-403.083654,-403.08271,-403.125066,33.925,-1890.951935834,-1903.3188832061,-1914.580787229,-1755.281352489
gdb_128869,c1c(n[nH]n1)C#CC#N,9.91092,0.67689,0.63361,5.0359,81.62,-0.2726,-0.0747,0.1979,1577.5874,0.068779,-410.578662,-410.571603,-410.570659,-410.611047,24.704,-1260.547609308,-1265.895241006,-1271.820180984,-1184.12203318
gdb_117556,CCCC(C#C)C1CO1,2.33737,1.01631,0.78034,1.6448,84.94,-0.2562,0.0508,0.307,1538.5744,0.179871,-387.036095,-387.025805,-387.024861,-387.072179,37.095,-2004.3039065761,-2016.5114666621,-2028.36636669,-1864.3210813831
gdb_118279,COCC(O)CCC#C,2.71017,0.70117,0.58167,2.1067,82.26,-0.2542,0.0603,0.3145,1913.8374,0.178726,-424.179051,-424.167925,-424.166981,-424.216293,39.095,-1957.3342304171,-1969.01656547,-1980.871465498,-1817.822036974
gdb_87472,CC1OC11C2CC1C2=O,3.6442,1.25218,1.12844,4.2982,73.44,-0.2471,0.0038,0.2509,1116.764,0.134719,-421.769705,-421.761853,-421.760909,-421.802033,30.203,-1701.1511711311,-1711.333759674,-1720.816675682,-1585.297322006
gdb_115879,CCC1OCC2NC12C,2.46347,1.41804,1.07229,2.8125,82.45,-0.2333,0.0724,0.3056,1235.3661,0.194438,-404.340219,-404.331032,-404.330088,-404.373931,35.036,-2046.1976624341,-2059.985290182,-2072.433186215,-1897.7327980881
gdb_97815,CCC#CC1CC2NC12,4.8722,0.69365,0.65969,1.5006,89.8,-0.2247,0.0554,0.2801,1785.5196,0.170909,-365.940945,-365.931699,-365.930755,-365.976803,33.739,-1932.6681066451,-1944.6422333831,-1955.904137406,-1799.1768620571
gdb_67322,OC12C3NC1C3C2C#C,3.31086,1.42901,1.21642,1.6997,74.95,-0.2348,0.0455,0.2803,1030.1546,0.123501,-400.613065,-400.605523,-400.604579,-400.644832,30.087,-1590.92984279,-1600.4184063791,-1609.308326382,-1481.357358755
gdb_67004,OC12C3CC(CC1=O)C23,2.63636,1.96181,1.37655,2.8114,71.96,-0.2411,-0.0203,0.2208,941.0022,0.136808,-421.824007,-421.81687,-421.815926,-421.855292,29.007,-1735.2261648491,-1745.857422327,-1755.340338335,-1618.7178238371
gdb_97834,OCC#CC1CNC1=O,4.03782,0.68774,0.62469,2.949,76.33,-0.2435,0.0168,0.2603,1735.4826,0.12339,-437.86503,-437.855599,-437.854655,-437.901986,32.249,-1612.3642952121,-1620.666866791,-1629.556786794,-1505.7919317061
gdb_59200,CC(O)C1C2CC1C2O,2.78305,1.08664,1.04326,2.4093,79.02,-0.2533,0.0766,0.3299,1288.2895,0.181901,-424.166802,-424.157694,-424.15675,-424.200588,35.303,-1949.6478726761,-1962.596520891,-1974.451420919,-1807.967008129
gdb_109271,CCC1=CCN=COC1,3.25758,1.13332,0.92075,2.4167,81.91,-0.2312,-0.0007,0.2305,1319.3424,0.171988,-403.15208,-403.143215,-403.142271,-403.185958,32.861,-1928.4813665971,-1940.6939467551,-1951.955850778,-1793.4916305171
gdb_119543,CCOC12CC1CC2=O,3.03708,1.14928,0.92862,2.7053,77.64,-0.2304,-0.0104,0.22,1314.8303,0.157362,-423.009589,-423.000533,-422.999589,-423.044169,33.181,-1851.3379201731,-1862.5420933681,-1873.211001386,-1723.5262595441
gdb_120677,CC#CC1CC1CCO,2.29321,0.78206,0.61904,1.2977,89.35,-0.2258,0.0566,0.2824,1843.8291,0.180294,-387.051548,-387.040668,-387.039724,-387.089492,37.712,-2014.0008031531,-2025.8381329291,-2037.693032957,-1875.1851447001
gdb_125117,CC1=C(O)N=NOC1=N,2.35618,1.91112,1.06207,2.2038,71.06,-0.2413,-0.0895,0.1518,1042.855,0.099549,-469.974928,-469.966862,-469.965918,-470.007692,29.664,-1384.117936606,-1391.498697464,-1399.2026254571,-1287.6698033061
gdb_91178,CC12CC=CC1CC2O,2.0034,1.78987,1.59092,1.4516,82.41,-0.2396,0.0182,0.2578,1028.3227,0.183407,-387.095193,-387.086893,-387.085949,-387.127608,33.497,-2041.3884334581,-2054.8447364541,-2066.699636482,-1899.1032777441
gdb_101314,OCC(O)C1CN1C=O,2.91755,1.04752,0.93123,5.0316,70.19,-0.2432,0.0183,0.2615,1295.0173,0.145906,-476.200516,-476.191027,-476.190083,-476.23525,33.988,-1685.8663069091,-1695.9089609451,-1705.984872958,-1564.272632961
gdb_14932,C1COCC(=C1)C=O,4.51292,1.48874,1.16447,3.6583,69.71,-0.2504,-0.0568,0.1936,993.1445,0.131352,-383.76104,-383.753876,-383.752932,-383.792604,26.529,-1599.561856594,-1609.286991076,-1618.177538588,-1492.3557089981
gdb_7101,COCC(=O)CC#C,2.72815,1.48628,1.14695,1.7165,66.7,-0.2397,-0.031,0.2087,1075.4054,0.126658,-383.702881,-383.69358,-383.692636,-383.738272,31.761,-1563.066560663,-1571.4507084121,-1580.341255924,-1458.26189001
gdb_63361,CC1(C)CC(C#C)C1=O,2.91113,1.12705,1.03241,2.7368,83.23,-0.2346,-0.0238,0.2107,1263.0092,0.155774,-385.873088,-385.863279,-385.862334,-385.907776,36.268,-1902.3581669271,-1913.0904533541,-1923.758733863,-1774.8703009421
gdb_132532,Cc1cc(c(nc1)N)F,3.10089,1.33921,0.94139,1.1211,77.72,-0.208,-0.0141,0.1939,1190.4955,0.124911,-442.104922,-442.096788,-442.095843,-442.13758,30.911,-1654.067915843,-1663.1843665951,-1672.073659089,-1544.833659159
gdb_2118,N=C1OCCC1=O,3.73625,3.38927,1.82834,4.5026,52.59,-0.2588,-0.0695,0.1893,647.0257,0.090979,-360.539944,-360.533906,-360.532962,-360.570233,21.503,-1216.408626248,-1223.28486987,-1229.804060871,-1137.277858821
gdb_33092,CCOc1c[nH]c(n1)C,4.40922,0.88772,0.7493,2.5533,80.61,-0.1858,0.0362,0.2219,1542.6298,0.158902,-419.25397,-419.244331,-419.243387,-419.290005,33.975,-1843.814087263,-1854.651795202,-1865.32070322,-1716.555262063
gdb_52749,CC#CC(CC#N)C=O,2.84738,0.82214,0.65934,5.9992,80.29,-0.2594,-0.0446,0.2148,1646.8329,0.120743,-400.745752,-400.735336,-400.734391,-400.784381,33.963,-1674.192129473,-1681.8772321961,-1690.76652469,-1568.9256121961
gdb_49768,O=CC1C=CCC11CO1,2.24281,1.65941,1.09812,3.0437,74.34,-0.2454,-0.0328,0.2126,1099.3467,0.134919,-421.821132,-421.813043,-421.812098,-421.854744,29.921,-1733.422076474,-1743.455945384,-1752.938233883,-1618.3739489051
gdb_53324,CC#CC1OC2C(C)C12,3.15653,1.03188,0.89416,1.6732,84.47,-0.2296,0.0278,0.2574,1381.446,0.157326,-385.820789,-385.811337,-385.810393,-385.85668,33.857,-1869.540073736,-1880.496380876,-1891.165288894,-1742.807101078
gdb_95870,OC1CNCC(C1)C#N,2.37625,1.34006,1.09378,2.6581,74.81,-0.2305,0.0307,0.2612,1168.5298,0.161734,-419.225769,-419.217266,-419.216322,-419.258801,32.567,-1826.1177059541,-1837.668264117,-1848.337172135,-1696.974471227
gdb_66858,OC12C3C4CC1CC2C34,2.50027,2.05059,1.80798,1.0322,76.92,-0.225,0.0727,0.2978,884.1834,0.161701,-385.851326,-385.844656,-385.843712,-385.881766,28.862,-1888.702316069,-1901.404353247,-1912.073261265,-1758.548791852
gdb_116045,CCC1CCC=CC=C1,2.94529,1.10105,0.86652,0.6238,95.51,-0.2101,-0.0181,0.1919,1427.3176,0.207479,-351.176659,-351.167564,-351.16662,-351.210771,35.178,-2228.842314501,-2243.5774808391,-2256.618372877,-2074.5071034601
gdb_33468,N#CC1(CN1)C1CCO1,2.53794,1.42393,1.14286,2.5379,72.81,-0.2619,0.0101,0.272,1115.5188,0.136495,-417.968674,-417.960241,-417.959297,-418.002746,30.265,-1665.130899513,-1674.948277818,-1684.431193826,-1550.011235918
gdb_28465,Cc1cnc(nc1O)N,3.18148,1.4209,0.98867,1.3233,76.59,-0.2146,-0.0106,0.204,1149.0511,0.126439,-434.158282,-434.150159,-434.149215,-434.190738,30.962,-1635.507454641,-1644.630180483,-1653.520100486,-1525.751110469
gdb_87694,CC1OC11CC(C)C1=O,2.64395,1.23767,1.0295,3.4369,77.62,-0.2369,-0.0371,0.1997,1249.621,0.156555,-423.02214,-423.012778,-423.011833,-423.056686,34.086,-1859.213785632,-1870.2259410731,-1880.894221582,-1731.3807896971
gdb_74398,CC1=NC2(C)CC(C2)O1,2.90179,1.57876,1.23121,1.3841,79.8,-0.2401,0.0256,0.2657,1090.523,0.171496,-403.166518,-403.158382,-403.157438,-403.198634,32.506,-1937.541341539,-1950.2113757581,-1961.473279781,-1801.4459346011
gdb_123054,COCCCC1CCO1,6.14249,0.52719,0.50807,2.3749,84.18,-0.2426,0.087,0.3296,2223.9509,0.204452,-425.398234,-425.387751,-425.386806,-425.435481,36.27,-2094.5309156501,-2108.3938444781,-2121.434109007,-1941.6508979801
gdb_8851,COC(=O)C(O)C=O,3.86492,1.34071,1.12922,3.6343,56.01,-0.2753,-0.0527,0.2226,1039.7383,0.104018,-456.843478,-456.83475,-456.833805,-456.877672,29.146,-1378.2833579241,-1385.248707824,-1392.952635817,-1285.586473426
gdb_123043,CCCCCC1CCO1,5.86083,0.50881,0.49122,1.5378,90.75,-0.2403,0.089,0.3293,2351.0582,0.228291,-389.485573,-389.474873,-389.473929,-389.522903,38.031,-2285.6701570501,-2301.1746494221,-2315.40153347,-2119.7272845271
gdb_110576,CC12C(CO)C3C1OC23,3.19699,1.33893,1.10699,2.5395,75.22,-0.2283,0.068,0.2963,1127.9299,0.15782,-422.927054,-422.918648,-422.917704,-422.959977,32.262,-1799.5464648581,-1811.1585189031,-1821.8274269211,-1670.695021816
gdb_16270,N=C1OC2CC12C=O,3.83595,1.85454,1.40705,2.1106,61.06,-0.2642,-0.0449,0.2194,840.5622,0.094672,-398.575713,-398.568884,-398.56794,-398.606913,24.987,-1335.005944721,-1342.275008977,-1349.386568474,-1247.319719588
gdb_82628,OC1C2CC3C(O2)C13O,2.38144,2.06593,1.55739,2.0956,65.74,-0.2276,0.0575,0.2852,898.3661,0.137358,-458.944134,-458.936972,-458.936028,-458.975209,29.366,-1673.9310857291,-1684.5460279731,-1694.0289439811,-1557.034944155
gdb_89403,CC12CC(O)C(O)C1O2,2.92884,1.43119,1.22106,3.1263,70.21,-0.2485,0.0767,0.3253,1083.6421,0.159455,-460.163886,-460.155669,-460.154725,-460.196093,32.827,-1811.4848235831,-1823.21484932,-1833.883757338,-1681.928060425
gdb_28167,Cc1[nH]c2c(n1)cco2,5.26909,1.29657,1.04733,2.8285,74.25,-0.1962,0.0217,0.218,1091.2744,0.114828,-416.847456,-416.840188,-416.839243,-416.8792,27.618,-1589.408133465,-1598.179454267,-1606.475750756,-1486.1985906901
gdb_9177,CN=CNC(=N)OC,4.10014,1.18978,0.9329,2.3255,73.31,-0.2283,0.0105,0.2388,1244.0131,0.141038,-397.18187,-397.172536,-397.171592,-397.216982,31.858,-1553.814567967,-1563.065305645,-1572.548849162,-1441.481044332
gdb_22077,CC1OC(C)(C)C1=NO,2.13166,1.41022,1.08157,0.9885,79.13,-0.2437,0.0015,0.2452,1228.6208,0.167035,-440.240524,-440.230258,-440.229313,-440.275329,37.641,-1847.3049198301,-1858.6377323701,-1869.899008884,-1712.6408609211
gdb_48308,C(CN(C=O)C=O)C#N,3.8388,0.7617,0.66832,1.6694,68.92,-0.2694,-0.054,0.2153,1565.5386,0.110845,-453.991265,-453.981933,-453.980989,-454.026868,31.109,-1542.973722483,-1550.4492372,-1558.746161198,-1441.929713267
gdb_5333,c1c(cn2c1CC2)N,6.2509,1.57241,1.28798,1.8907,74.03,-0.1711,0.049,0.22,930.731,0.133141,-342.777931,-342.770931,-342.769987,-342.808912,26.964,-1585.961854037,-1595.789899995,-1604.680447507,-1478.2857022
gdb_51547,O=CCC1CC11COC1,4.65975,0.77633,0.74304,1.7749,77.0,-0.2474,-0.0247,0.2227,1529.4258,0.157409,-422.991776,-422.982696,-422.981751,-423.027126,32.211,-1840.1601023561,-1851.3492153351,-1862.017495844,-1712.831623657
gdb_32624,CCn1ccc(c1C)N,2.85972,1.25329,0.9517,1.4155,87.38,-0.1751,0.0498,0.2249,1304.1202,0.182736,-383.309001,-383.298945,-383.298,-383.344185,36.726,-2014.6797678911,-2027.0335375741,-2038.887810093,-1873.771994432
gdb_95273,CC1OCC2CC=CC12,2.73396,1.63597,1.21583,1.5027,82.27,-0.2412,0.022,0.2632,1086.2858,0.185306,-387.113141,-387.105335,-387.104391,-387.145634,31.146,-2052.65096499,-2066.4172574321,-2078.27215746,-1910.414754978
gdb_61213,CC(CC#C)C1(C)CC1,3.14536,0.94495,0.83907,0.7042,91.67,-0.2538,0.0565,0.3103,1479.9928,0.203318,-351.116031,-351.105666,-351.104722,-351.151085,39.72,-2190.7976988491,-2204.7359287571,-2217.776820795,-2037.0536012861
gdb_131204,c1c2c(c([nH]1)O)[nH]nn2,3.5773,1.61144,1.11459,5.1891,67.67,-0.1923,-0.0189,0.1734,976.2783,0.09173,-448.910085,-448.90311,-448.902166,-448.941196,26.864,-1331.500051938,-1338.6768723711,-1345.7878043591,-1240.6480439001
gdb_32756,CCOc1c(cc[nH]1)O,3.13915,1.10128,0.85778,3.0408,75.72,-0.1799,0.0509,0.2307,1356.5381,0.14694,-439.103833,-439.094505,-439.093561,-439.138643,34.045,-1761.8727070251,-1772.017017519,-1782.092929532,-1640.5827474331
gdb_44822,O=C1CC2NC12CC#C,3.5285,1.18485,0.97972,3.294,75.06,-0.2391,-0.0188,0.2203,1181.0912,0.122648,-400.684734,-400.676356,-400.675412,-400.718144,31.239,-1635.902785311,-1644.8667513761,-1653.756671379,-1527.361298563
gdb_81777,CC1C2CC2(O)C1(C)O,2.12701,1.69464,1.28843,2.279,77.94,-0.2224,0.0618,0.2842,1100.6269,0.18006,-424.200922,-424.191299,-424.190355,-424.234231,37.708,-1971.0584797561,-1983.6839608361,-1995.5388608641,-1829.0782934161
gdb_86342,CN1CC(O)C1C1CN1,2.45215,1.37041,1.01888,2.6741,79.45,-0.2247,0.0756,0.3002,1240.5951,0.183248,-420.342412,-420.333392,-420.332448,-420.376329,34.157,-1898.9696183271,-1911.972859825,-1923.827759853,-1757.010767293
gdb_32276,c1ccc(c(c1)CO)O,2.53013,1.49181,0.94395,1.782,78.77,-0.2136,0.0081,0.2217,1191.4125,0.137024,-421.888923,-421.880646,-421.879702,-421.921948,31.443,-1775.961539093,-1785.8774363111,-1795.360352319,-1660.545063741
gdb_25039,O=C1OC=C(O1)C1CO1,4.35367,1.1117,0.9402,4.6216,61.5,-0.2496,-0.0137,0.2359,1164.6024,0.089091,-493.717494,-493.710378,-493.709434,-493.749846,25.776,-1395.7218330341,-1402.810802207,-1409.921734195,-1306.112920325
gdb_26033,CC(C#N)C1=CC=CN1,3.20736,1.19041,0.98168,2.4763,79.41,-0.2137,0.0225,0.2362,1214.1233,0.13747,-380.927126,-380.918646,-380.917702,-380.961109,31.227,-1775.735008344,-1785.5235212351,-1795.006437243,-1660.8155201201
gdb_113640,OCC1OC1C(=O)C#C,2.46029,1.1662,0.9692,1.5403,69.02,-0.2723,-0.0758,0.1965,1228.6655,0.109227,-457.70198,-457.692738,-457.691793,-457.737017,32.379,-1522.3198912571,-1529.8525092931,-1538.1488057821,-1421.280902113
gdb_13443,CC1C(O)C1OC=O,3.4301,1.40247,1.24906,3.2898,61.84,-0.2585,-0.0072,0.2513,1007.8276,0.128049,-420.872861,-420.864168,-420.863223,-420.906504,30.253,-1533.0546877201,-1541.819733432,-1550.709653435,-1426.897107663
gdb_77150,NC1C(NC1=O)C(N)=O,2.73228,1.24015,0.92748,4.316,66.27,-0.2317,0.0153,0.247,1216.9119,0.124543,-471.247575,-471.238282,-471.237338,-471.282392,33.221,-1554.863763015,-1563.251675818,-1572.141595821,-1446.33294392
gdb_97213,CN=C1OCCC1C#C,2.37242,1.3961,1.03477,2.5149,80.72,-0.244,0.0191,0.2631,1212.7561,0.146901,-401.930151,-401.92098,-401.920036,-401.964939,32.913,-1789.56154165,-1799.804998566,-1809.880910579,-1668.513800532
gdb_126844,CCn1c(c(nn1)O)N,3.07211,1.28128,0.98083,3.428,71.57,-0.2113,0.0087,0.22,1203.4641,0.136642,-451.324514,-451.315357,-451.314413,-451.358855,32.814,-1590.872739471,-1600.234546242,-1609.71746225,-1475.305661959
gdb_64517,CC1(C=O)C2C3CC1C23,3.45871,1.40536,1.25371,3.0692,79.03,-0.2383,-0.0144,0.2239,1051.4395,0.159046,-385.850566,-385.842702,-385.841758,-385.882799,30.99,-1888.2254092291,-1900.178200661,-1910.847108679,-1759.197008649
gdb_24947,c1coc2c1OC(=O)C2,4.99655,1.32923,1.05683,3.1692,64.21,-0.2233,-0.0197,0.2036,1027.0687,0.090904,-456.610684,-456.60429,-456.603346,-456.641652,24.661,-1465.3734495071,-1472.916107687,-1480.027039675,-1375.1520880141
gdb_87373,CC1NC11C(C)OC1=N,2.20289,1.59594,1.08467,1.9347,78.15,-0.2522,0.0162,0.2683,1167.2275,0.158831,-419.191471,-419.182498,-419.181554,-419.224971,33.612,-1804.595402272,-1815.8510312051,-1826.519939223,-1675.745841757
gdb_4870,c1c(oc(n1)N)CO,4.96041,1.38517,1.14874,2.4334,60.95,-0.2099,0.0174,0.2274,997.5846,0.108389,-415.88652,-415.878966,-415.878022,-415.918658,27.352,-1381.093343226,-1388.795388692,-1396.499944194,-1287.00213373
gdb_9425,CCCOC(C)CO,4.13242,0.87628,0.79158,2.266,75.76,-0.2527,0.082,0.3347,1535.6074,0.19798,-387.339518,-387.329095,-387.328151,-387.375745,36.549,-1961.5341481541,-1974.545547269,-1986.994070811,-1817.141189709
gdb_59610,CC(C)C1COC(=O)N1,2.81139,1.1925,1.10852,5.0787,74.26,-0.2574,0.0496,0.307,1211.3179,0.171637,-440.347037,-440.337938,-440.336994,-440.38104,33.879,-1914.1427859471,-1926.2079014901,-1937.4698055131,-1778.97546482
gdb_44872,N=C1OC2CC1C21CC1,3.07626,1.54397,1.36462,3.1145,77.75,-0.252,0.0313,0.2833,1006.1548,0.149609,-401.921551,-401.914495,-401.913551,-401.952827,28.901,-1784.16496425,-1795.735602701,-1805.811514714,-1660.913411524
gdb_35281,N#CC1CC1CN1CC1,3.34949,0.91118,0.81025,3.4158,80.89,-0.2427,0.03,0.2727,1443.6129,0.159574,-382.038065,-382.029248,-382.028304,-382.072558,32.362,-1845.0076093811,-1856.3617572271,-1867.030665245,-1717.0371889751
gdb_5376,CN=C1OC=CN=C1,5.21604,1.67314,1.27683,2.3612,70.52,-0.2257,-0.065,0.1607,909.6631,0.107868,-378.734197,-378.727107,-378.726163,-378.766048,25.306,-1422.185142582,-1430.178979733,-1437.883535235,-1328.169861675
gdb_116730,COC=NCC#CC=O,3.08957,0.63229,0.52832,3.3517,79.98,-0.2634,-0.0663,0.1972,1965.4903,0.120559,-437.846509,-437.836059,-437.835114,-437.88468,33.368,-1600.7422010231,-1608.405340931,-1617.294633425,-1494.9322609521
gdb_49901,N=C1C(CN1C=O)C#C,3.732,1.06235,0.91183,4.251,75.64,-0.2591,-0.0332,0.2259,1244.7046,0.111561,-416.787657,-416.77909,-416.778146,-416.821453,30.606,-1551.883722774,-1559.839909385,-1568.136833383,-1449.961828467
gdb_3045,C1CC1CCC=O,10.27432,1.01827,0.99298,2.8081,65.69,-0.2475,-0.019,0.2284,1157.9233,0.147134,-309.71657,-309.708733,-309.707789,-309.749615,27.302,-1611.837815161,-1622.02918883,-1631.513359856,-1501.573188699
gdb_78813,CC1N2C3C2C1(O)C3O,2.4488,1.72418,1.45155,1.1299,70.65,-0.2372,0.0553,0.2925,982.8807,0.147137,-439.01311,-439.005088,-439.004144,-439.045085,31.961,-1704.943208018,-1715.9070452661,-1725.982957279,-1581.874260411
gdb_61417,CC(NC(C)=[NH2+])C([O-])=O,2.99567,0.9753,0.8142,7.2145,75.39,-0.2407,0.0084,0.2491,1434.5441,0.15751,-456.402164,-456.391923,-456.390979,-456.437721,36.782,-1800.1313032461,-1810.5906232581,-1821.259531276,-1672.316505072
gdb_36408,N#CCC1CC2CC1C2,4.22654,1.00168,0.95172,4.2164,82.52,-0.307,0.0391,0.3461,1284.2753,0.174062,-366.023661,-366.015984,-366.01504,-366.056203,30.346,-1984.573141089,-1997.5318294481,-2008.793733471,-1849.001076657
gdb_86078,CC1=CC(C)(O)C(O)C1,2.47994,1.327,1.06328,2.8036,81.0,-0.2483,0.0071,0.2554,1238.4836,0.181013,-424.251062,-424.241471,-424.240527,-424.284782,37.205,-2002.5217810161,-2015.1673423841,-2027.022242412,-1860.7995008751
gdb_57999,CC(C)C(=O)CCC=O,4.0401,0.64068,0.60704,3.4239,81.57,-0.2497,-0.0228,0.2269,1882.968,0.17833,-424.265468,-424.254471,-424.253527,-424.303291,37.798,-2011.5616756701,-2023.3249593841,-2035.1798594121,-1872.414064956
gdb_30517,CN=c1c(=O)[nH]cc[nH]1,2.63782,1.58443,0.99607,5.7777,78.91,-0.1974,-0.0214,0.176,1141.2602,0.125732,-434.111663,-434.103455,-434.102511,-434.144436,30.778,-1606.25361257,-1615.323000147,-1624.21292015,-1496.696188751
gdb_63432,CC1(CN(C1)CC#C)O,3.94772,0.8421,0.8205,1.5151,82.17,-0.2209,0.0428,0.2637,1479.9326,0.167844,-403.085437,-403.075634,-403.074689,-403.12009,36.841,-1886.66228431,-1898.286261026,-1909.54753754,-1752.158867705
gdb_34456,C#CC12OCC3CC1C23,3.64226,1.50787,1.27206,2.0423,78.79,-0.2243,0.0345,0.2588,1005.1581,0.136536,-384.621944,-384.614831,-384.613887,-384.653172,29.063,-1745.105666545,-1755.752611748,-1765.235527756,-1628.817581192
gdb_121974,CN(CCOC)CC#N,2.33327,0.93447,0.708,4.8181,81.64,-0.2325,0.0328,0.2654,1625.6054,0.180654,-420.390071,-420.379407,-420.378463,-420.426752,37.033,-1928.876069758,-1940.8476864601,-1952.702586488,-1788.6516536
gdb_81858,CC12CC1C(N)C(=O)O2,2.82777,1.54211,1.15003,3.9958,71.72,-0.2481,0.0057,0.2538,1088.6938,0.148066,-439.113283,-439.104969,-439.104025,-439.145925,32.053,-1767.8026670751,-1778.5832716951,-1788.659183708,-1645.152267971
gdb_95091,CC1CCC2NC12C#N,2.42362,1.57447,1.15679,3.3469,80.23,-0.2576,0.0174,0.2751,1112.7279,0.161354,-382.084978,-382.076767,-382.075823,-382.117534,31.805,-1874.445939098,-1886.1803573981,-1896.849265416,-1745.260033759
gdb_122137,CCCCC(CC)OC,3.02626,0.6643,0.57159,0.9516,93.76,-0.242,0.0851,0.3271,2095.144,0.249126,-390.697874,-390.685487,-390.684543,-390.736994,43.236,-2418.5483253451,-2434.7713155221,-2450.18419158,-2240.3577321601
gdb_90986,CC1OC2C3NC2C13C,2.66707,1.85444,1.34408,2.3284,77.88,-0.2309,0.0733,0.3042,1009.389,0.171797,-403.090692,-403.082929,-403.081985,-403.122411,31.484,-1889.959844105,-1902.863939181,-1914.125843204,-1753.615316094
gdb_77279,CC1C(C=O)N1CC=O,2.46002,1.11463,0.9628,4.1765,74.97,-0.2442,-0.0468,0.1974,1290.6278,0.143993,-439.066458,-439.056796,-439.055851,-439.102072,33.724,-1738.4195581501,-1748.3542806381,-1758.4295651421,-1617.6341157941
gdb_49498,O=CC1C2CC1(C2)C=O,2.40675,1.52306,1.13055,3.3626,74.2,-0.2491,-0.041,0.2081,1093.1904,0.134803,-421.786862,-421.778739,-421.777795,-421.820271,29.7,-1711.9173430441,-1721.929876648,-1731.412792656,-1596.741831148
gdb_65785,OC1(CC=O)CCOC1,3.34206,1.13099,1.06904,3.0288,71.08,-0.246,-0.0401,0.2058,1191.9787,0.158221,-460.175981,-460.167102,-460.166158,-460.210474,32.71,-1819.0745449381,-1830.389159717,-1841.058067735,-1690.952267354
gdb_105397,CCC1(CC=O)NC1C,1.92347,1.19589,0.85558,1.4278,83.71,-0.2434,-0.0296,0.2138,1447.7513,0.191361,-404.338599,-404.327996,-404.327052,-404.374922,38.009,-2045.1810978541,-2058.080172858,-2070.528068891,-1898.3546595071
gdb_66497,OC12C3C1C1=CC2C3C1,3.62264,1.81223,1.6927,0.6357,76.34,-0.1915,-0.0751,0.1164,849.6032,0.136427,-384.533482,-384.527042,-384.526098,-384.563604,27.988,-1689.594965387,-1700.6642241471,-1710.147140155,-1572.61285508
gdb_110056,CCC1C(C)COC1C,2.04469,1.37894,1.05234,1.546,87.45,-0.2414,0.0695,0.3109,1320.7937,0.229255,-389.507168,-389.497059,-389.496115,-389.541753,38.574,-2299.221213905,-2315.0965640961,-2329.323448144,-2131.5558291771
gdb_127091,CN(C)c1cc(n[nH]1)N,4.03511,1.05175,0.84873,3.3203,80.73,-0.1797,0.0565,0.2362,1361.4851,0.160259,-415.395039,-415.385295,-415.38435,-415.42979,35.228,-1771.461044545,-1782.23223653,-1792.900517039,-1643.0363076231
gdb_89748,CC1OC2(CC2)C11CC1,2.2443,1.65163,1.18112,1.5548,82.92,-0.2199,0.0822,0.3022,1147.7877,0.180961,-387.04682,-387.037969,-387.037025,-387.080198,34.6,-2011.0339406011,-2024.144486138,-2035.999386166,-1869.353076054
gdb_69369,CC12CC(C3CO3)C1O2,4.99095,0.93885,0.87545,2.2887,76.27,-0.2465,0.0801,0.3266,1361.4055,0.157836,-422.968782,-422.96027,-422.959326,-423.002274,32.011,-1825.73116041,-1837.2766985011,-1847.945606519,-1697.2367699891
gdb_74506,CC1=NC2(CC2O1)C#N,3.72854,1.2572,1.06644,4.8254,71.3,-0.2683,-0.0064,0.2619,1115.4316,0.112721,-416.825931,-416.818203,-416.817259,-416.858223,28.894,-1575.9010022401,-1584.383668902,-1592.6805929,-1473.035334397
gdb_98246,CN(C(=O)N)C(=N)OC,2.69469,1.29348,0.8984,2.3812,71.84,-0.2479,0.0195,0.2674,1273.7801,0.147317,-472.448465,-472.438566,-472.437622,-472.483882,35.336,-1680.581426111,-1690.366173948,-1700.442085961,-1559.056150644
gdb_117949,CCOC(C)C(=N)OC,2.04268,1.13498,0.79618,2.8611,81.57,-0.2459,0.023,0.2689,1533.3595,0.191188,-441.483823,-441.472701,-441.471757,-441.521212,38.904,-1999.634612107,-2012.2073824311,-2024.655278464,-1853.2210746821
gdb_64439,CC1(C)CCCOC1=N,2.15996,1.68689,1.23234,2.8905,82.92,-0.2542,0.0233,0.2774,1134.3392,0.195099,-404.379682,-404.370558,-404.369614,-404.41309,35.542,-2070.9610501011,-2084.7882109161,-2097.236106949,-1922.3054230191
gdb_112592,COC1CC(C)(C1)C#C,3.13235,0.96577,0.86512,0.8207,85.77,-0.2456,0.0549,0.3005,1441.1439,0.179598,-387.040999,-387.030954,-387.03001,-387.075942,37.445,-2007.381210712,-2019.742510503,-2031.597410531,-1866.68239775
gdb_90497,CC12C(CC1O)C2C=O,2.74224,1.17878,1.03419,3.2618,77.62,-0.2359,-0.0201,0.2158,1224.6771,0.15742,-423.00449,-422.995379,-422.994435,-423.03819,34.052,-1848.138251782,-1859.3079119821,-1869.9768200001,-1719.774383233
gdb_42501,C#CCCNC(=O)C#C,6.43228,0.64775,0.62025,3.6895,80.43,-0.2566,-0.031,0.2256,1731.2871,0.121238,-400.706775,-400.696796,-400.695852,-400.742851,34.997,-1649.73371118,-1657.6930353361,-1666.582955339,-1542.865163426
gdb_89821,CC1OC2(CC2)C=C1C,2.93057,1.28302,1.00921,1.5288,88.09,-0.2047,0.0231,0.2278,1267.942,0.180993,-387.094836,-387.085663,-387.084719,-387.12862,35.218,-2041.164412745,-2054.072900384,-2065.927800412,-1899.738316852
gdb_28920,c1cc(c(c(c1)N)N)N,2.30169,1.81748,1.0221,1.2139,84.94,-0.1807,0.0317,0.2124,1134.7313,0.151594,-398.195671,-398.187425,-398.18648,-398.227695,33.402,-1795.302621491,-1806.1258967231,-1816.201181227,-1672.160255331
gdb_85045,CC1C(O)CC(=O)N1C,2.1878,1.65581,1.08315,2.8755,75.96,-0.2403,0.0262,0.2665,1157.5307,0.170877,-440.336503,-440.327163,-440.326219,-440.370337,34.882,-1907.5326061411,-1919.446492015,-1930.708396038,-1772.259235993
gdb_68399,CC1(C)CN2CC1(O)C2,2.19401,1.78712,1.5243,0.9875,80.4,-0.223,0.0623,0.2853,1031.0622,0.19483,-404.317509,-404.308856,-404.307911,-404.34973,35.413,-2031.946933044,-2046.0696505981,-2058.516919122,-1882.5464527791
gdb_63121,CC1(O)C2COC12C#N,2.24637,1.72726,1.23119,4.1564,70.97,-0.2505,-0.0076,0.2429,1035.888,0.122585,-437.847355,-437.838866,-437.837922,-437.880114,31.852,-1601.2730736371,-1610.1667586941,-1619.056678697,-1492.067054858
gdb_49215,C1C(=O)CN=C(N1)C=O,4.47181,1.05825,0.87242,0.9946,69.76,-0.2433,-0.0731,0.1702,1234.6171,0.112757,-453.98223,-453.974138,-453.973194,-454.015989,28.853,-1537.3041786681,-1545.557804545,-1553.854728543,-1435.103042856
gdb_54909,CC(=O)N1CC(C1)(C)O,3.46969,0.95263,0.89357,3.819,77.67,-0.2331,0.0339,0.267,1393.4971,0.16817,-440.307821,-440.297585,-440.296641,-440.34387,36.467,-1889.534393003,-1900.886030813,-1912.147934836,-1755.65095529
gdb_80290,CC1C2CC(=O)NC12C,2.33398,1.51731,1.25354,3.7766,79.26,-0.2321,0.0321,0.2643,1117.185,0.171258,-403.194242,-403.185415,-403.184471,-403.227369,34.012,-1954.938401055,-1967.174826555,-1978.436730578,-1819.4774057161
gdb_26828,Cc1c(oc(n1)C=O)N,3.45326,1.17538,0.88237,5.3732,78.97,-0.2142,-0.0574,0.1568,1251.702,0.11192,-453.995377,-453.986679,-453.985735,-454.029292,30.788,-1545.5540394911,-1553.427394914,-1561.724318912,-1443.450795083
gdb_56123,CC(=O)CCC(=O)C=O,3.63212,0.72758,0.6378,2.4749,70.96,-0.2546,-0.0968,0.1577,1703.6149,0.130854,-459.006157,-458.995855,-458.99491,-459.043965,34.196,-1712.8510764361,-1721.49564042,-1730.977928919,-1600.179952959
gdb_40031,C1NC11CC2CC3C1N23,3.50121,1.53237,1.42913,2.0476,77.64,-0.2281,0.0735,0.3016,980.2893,0.162662,-382.010117,-382.003351,-382.002407,-382.041103,28.241,-1827.469987849,-1840.1111566541,-1850.780064672,-1697.2988933801
gdb_3333,C1C2CCC=CC12,4.03519,3.18094,2.18294,0.3615,68.45,-0.2209,0.0256,0.2465,660.6697,0.151545,-272.588302,-272.582429,-272.581485,-272.617557,23.936,-1668.024343512,-1679.448772366,-1688.932943392,-1555.637481612
gdb_1289,C(COC(=O)N)O,6.16306,1.41514,1.23322,2.9228,50.55,-0.271,0.0498,0.3209,931.339,0.11291,-398.888473,-398.880552,-398.879608,-398.921543,27.28,-1298.095237832,-1305.566359986,-1313.271542997,-1207.08258749
gdb_25457,c1c(n(cn1)C=O)C#N,2.28291,1.73341,0.98528,1.1883,70.0,-0.2747,-0.0873,0.1874,1072.0954,0.079331,-431.731366,-431.724175,-431.723231,-431.76352,25.4,-1368.299062225,-1374.4524154791,-1380.970351462,-1285.095133879
gdb_54053,CC(=O)N(CC#N)C=N,2.12926,1.37997,0.95142,5.7738,73.24,-0.2753,-0.0351,0.2403,1231.9364,0.123618,-434.110464,-434.101137,-434.100193,-434.145747,32.45,-1605.501229279,-1613.868434285,-1622.758354288,-1497.51885305
gdb_37301,C1C2C1C1C=CC3C2C13,2.8249,2.11352,1.78029,0.386,80.96,-0.2165,0.0173,0.2338,863.443,0.16331,-348.725631,-348.719564,-348.71862,-348.755559,27.152,-1946.5034250771,-1959.5844776911,-1970.253385709,-1816.2846399241
gdb_50763,O=CC1CCCOCC1,3.17273,1.05122,0.85873,2.2842,79.8,-0.2441,-0.0196,0.2246,1361.4211,0.183506,-424.239963,-424.231099,-424.230155,-424.274089,33.046,-1995.5570586251,-2008.658819036,-2020.5137190641,-1854.0895471381
gdb_81307,OC1C2CCC(=O)C1N2,2.24992,1.77629,1.5901,3.0149,70.78,-0.2217,-0.0101,0.2116,954.7508,0.149429,-439.082545,-439.074804,-439.073859,-439.11472,30.281,-1748.5142954331,-1759.65446271,-1769.7297472141,-1625.570849626
gdb_45220,O=C1NC2CC3CC1C23,3.06635,1.77714,1.40783,3.7993,74.37,-0.2347,0.0306,0.2652,943.8996,0.151467,-401.97124,-401.964609,-401.963665,-402.002173,27.454,-1815.345258951,-1827.182588727,-1837.25850074,-1691.878470638
gdb_36884,C1CC1OC1C2CC1C2,4.45368,0.98792,0.9656,0.9686,83.38,-0.24,0.0952,0.3352,1327.934,0.183288,-387.012052,-387.004076,-387.003132,-387.045456,31.425,-1989.216707689,-2002.876323601,-2014.731223629,-1847.552158376
gdb_50356,O=CC1OC2CCC2=C1,4.08885,1.11521,1.01368,3.175,76.28,-0.2348,-0.0377,0.1971,1186.8002,0.135262,-421.80162,-421.793786,-421.792842,-421.834924,29.15,-1721.1781208661,-1731.372004571,-1740.854920579,-1605.936720525
gdb_8204,CC12CC1(C)COC2,2.6646,2.32483,1.60361,1.6522,74.64,-0.2462,0.083,0.3292,897.9451,0.177345,-349.009195,-349.001193,-349.000248,-349.040791,31.201,-1891.271965424,-1904.0260858491,-1915.287989872,-1757.5999982441
gdb_73979,CC1=C2CC3(C)C(C1)C23,3.30329,1.44914,1.23265,0.8947,91.33,-0.1948,-0.0225,0.1723,1114.3478,0.181853,-349.868816,-349.860461,-349.859517,-349.901104,33.376,-2036.010681328,-2049.4330988381,-2061.287998866,-1893.901855643
gdb_27458,c1cc(=O)cc(nc1)O,2.49481,1.65062,0.99338,4.4844,77.3,-0.2408,-0.1005,0.1403,1095.6295,0.102576,-436.728814,-436.721562,-436.720618,-436.761136,27.29,-1527.2301491821,-1535.1229573841,-1542.826885377,-1431.120870742
gdb_19961,O=C1OCC1C1CC1,4.06433,1.48403,1.15598,4.0391,64.7,-0.2652,0.01,0.2752,1012.5895,0.131075,-383.750419,-383.743106,-383.742161,-383.782767,26.622,-1592.8970835051,-1602.528719146,-1611.418639149,-1486.182902965
gdb_43578,O=C1CC(C#C)C2CC12,3.42328,1.24071,1.01333,2.7246,78.21,-0.241,-0.016,0.225,1157.5893,0.135935,-384.67672,-384.668814,-384.66787,-384.709247,30.785,-1779.478099529,-1789.627430095,-1799.110346103,-1664.0051483671
gdb_69601,CC12COC3(CC3)C1O2,3.51934,1.31215,1.20507,2.3165,76.07,-0.2334,0.0886,0.322,1114.1866,0.158377,-423.000886,-422.992754,-422.991809,-423.033264,31.903,-1845.8767093461,-1857.660700857,-1868.328981366,-1716.683273899
gdb_75046,CC1=CC=CCCC=C1,2.62672,1.40378,1.01284,0.3732,96.74,-0.2055,-0.0232,0.1823,1246.8233,0.184205,-349.972618,-349.96408,-349.963135,-350.005437,33.477,-2101.1473705461,-2114.4549539091,-2126.309226428,-1959.37175214
gdb_62299,CC1(C#N)C2C3CC2C13,3.34358,1.47344,1.18018,4.1172,80.4,-0.2984,0.0312,0.3296,1063.1649,0.148118,-364.755891,-364.748306,-364.747362,-364.787683,29.974,-1816.887676073,-1828.1269897721,-1838.202901785,-1694.215941663
gdb_71091,CC12CC3C(C1)C23C#N,2.54901,1.58569,1.32212,4.4268,82.06,-0.2579,0.0163,0.2742,1039.4488,0.148651,-364.792104,-364.784355,-364.783411,-364.824144,30.44,-1839.6116594901,-1850.7480617131,-1860.823973726,-1717.0955473121
gdb_44700,N=C1OC2CC(=O)OC12,3.4825,1.39873,1.18033,4.3058,62.98,-0.2794,-0.0069,0.2726,1010.6737,0.102151,-473.859473,-473.852605,-473.851661,-473.891361,25.861,-1472.54399485,-1480.677138999,-1488.381066992,-1375.9063538321
gdb_17652,CC1(CCC1)C2CC2,3.90348,1.3876,1.36716,0.0521,81.66,-0.261,0.0827,0.3438,1058.665,0.200894,-313.049009,-313.040696,-313.039752,-313.081614,32.706,-2052.588841599,-2066.9255397221,-2079.374063264,-1906.4350929
gdb_79405,CC1N2C3CC2(C)C13C,2.32584,1.56443,1.44335,1.8189,86.8,-0.2207,0.0897,0.3104,1103.2969,0.192776,-367.137732,-367.128635,-367.12769,-367.170653,35.613,-2055.811100314,-2069.655831381,-2082.103099905,-1907.105900021
gdb_19182,OC1C2C=CC1C2=O,3.81978,2.01941,1.79481,2.1876,62.22,-0.2509,-0.0104,0.2405,755.2202,0.107838,-382.520986,-382.514719,-382.513775,-382.551124,24.973,-1449.2684310221,-1457.779335589,-1465.483891091,-1354.538417364
gdb_10886,CN1C2CC1(C)C2O,2.38434,2.12149,2.03725,1.8747,72.82,-0.1961,0.0735,0.2696,860.9751,0.164042,-364.982941,-364.974605,-364.97366,-365.014947,31.978,-1726.193172794,-1737.84852496,-1748.517432978,-1599.155858271
gdb_109441,COC1C(=O)NC1(C)C,2.1556,1.44773,1.07776,2.9532,76.7,-0.2288,0.0263,0.255,1220.6364,0.168303,-440.303643,-440.293525,-440.292581,-440.338551,36.673,-1886.9126604011,-1898.338344273,-1909.600248296,-1752.313234919
gdb_124592,CC(C)n1ccc(n1)O,3.77275,1.05046,0.90727,2.4771,78.57,-0.2111,0.03,0.241,1325.6073,0.159835,-419.239918,-419.230995,-419.230051,-419.274006,33.636,-1834.996330795,-1846.2833351781,-1856.952243196,-1706.515745572
gdb_117097,CCCC(=O)C(O)C#C,2.60287,0.90946,0.72305,2.9726,77.92,-0.2597,-0.0336,0.2262,1594.2815,0.155107,-423.010684,-423.000128,-422.999184,-423.047821,37.257,-1852.0250425281,-1862.2879522231,-1872.9568602411,-1725.817922412
gdb_33135,CCOc1cocc1C,3.0659,1.07401,0.80741,1.1827,78.8,-0.2044,0.0322,0.2366,1430.1665,0.158348,-423.052572,-423.043259,-423.042315,-423.087192,33.616,-1878.3101395201,-1889.3530429021,-1900.02195092,-1750.523579251
gdb_127952,CN=C1NN=NC(C)=C1,3.9358,1.14062,0.89419,0.4105,83.78,-0.2236,-0.0636,0.16,1290.903,0.135929,-414.173315,-414.164675,-414.16373,-414.206681,31.491,-1632.669858943,-1642.356715376,-1651.839003875,-1516.746983828
gdb_56764,CC(C#N)C12CC1OC2,2.9003,1.27107,1.03398,3.3153,75.2,-0.2468,0.0292,0.2759,1178.2019,0.147033,-401.917567,-401.908947,-401.908003,-401.951255,31.9,-1781.6649683941,-1792.2541827691,-1802.330094782,-1659.926967376
gdb_11414,CCC1CNC(=O)N1,3.65411,1.51194,1.21354,4.0856,67.96,-0.2432,0.0616,0.3047,1030.6973,0.156119,-381.180649,-381.172715,-381.171771,-381.213074,29.633,-1701.6525508221,-1712.670981353,-1722.747520875,-1581.255536537
gdb_21964,c1nnnn1CCO,7.06996,1.09995,1.02456,4.7431,58.66,-0.2843,-0.0179,0.2663,1090.2128,0.108308,-412.01028,-412.002881,-412.001937,-412.043188,25.293,-1297.8787472271,-1305.677429079,-1313.381984581,-1203.910529495
gdb_120285,CCOC1C2CC=CC12,2.98683,1.16928,1.09866,0.8016,83.75,-0.2167,0.025,0.2417,1249.8194,0.182798,-387.080247,-387.071564,-387.07062,-387.114107,33.012,-2032.009683944,-2045.2256509931,-2057.080551021,-1890.631278735
gdb_34498,N#CC1=CC2(CN2)CC1,4.20205,1.01618,0.8811,3.7102,85.62,-0.2442,-0.0485,0.1957,1291.8126,0.137801,-380.879004,-380.871057,-380.870113,-380.912057,29.847,-1745.538020246,-1755.6609954341,-1765.143911442,-1630.034948652
gdb_69114,CC12CC1(COC2)C=O,2.65941,1.55308,1.18996,1.4582,76.46,-0.2508,-0.0299,0.2209,1077.5971,0.158907,-423.037115,-423.028691,-423.027747,-423.069733,32.132,-1868.610732907,-1880.21149179,-1890.880399808,-1739.56789962
gdb_5874,CC(C)(C)COC=O,4.02179,1.05112,1.04614,3.9496,72.65,-0.2777,0.0091,0.2869,1235.6048,0.17384,-386.176398,-386.166605,-386.165661,-386.211202,34.984,-1859.5174999881,-1871.1471242851,-1882.409655817,-1727.6025580081
gdb_133237,CN1N=CC(=N)C=C1F,3.21988,1.4,0.98179,3.6631,76.47,-0.2091,-0.0365,0.1726,1126.197,0.113034,-458.094322,-458.086419,-458.085475,-458.127228,28.962,-1498.812149099,-1507.184374177,-1515.481298175,-1396.110888614
gdb_125787,Cc1c2c(on1)C=CC2,3.36194,1.56883,1.08401,3.7097,78.03,-0.2214,-0.0331,0.1883,1072.1285,0.125673,-400.757441,-400.750234,-400.74929,-400.789024,27.873,-1681.527082174,-1691.225861278,-1700.115781281,-1571.839136483
gdb_86348,CC1CC(C)C1CC#C,2.55232,1.11753,0.93199,0.7336,90.9,-0.2539,0.0591,0.3129,1381.0315,0.204114,-351.118746,-351.108591,-351.107647,-351.153621,38.555,-2192.501385784,-2206.5713925821,-2219.61228462,-2038.64496411
gdb_12397,CN1CCNCC1=O,3.06076,2.08802,1.314,3.604,68.83,-0.2148,0.0311,0.2459,936.5267,0.156532,-381.152584,-381.144785,-381.143841,-381.184767,28.794,-1684.041510737,-1695.144654983,-1705.221194505,-1563.492639274
gdb_93416,NC1=CC(=O)OCC1O,3.03323,1.35485,0.96428,6.4458,70.52,-0.2246,-0.0199,0.2047,1149.7929,0.125411,-475.068337,-475.060156,-475.059211,-475.100918,31.309,-1603.265414712,-1612.351745032,-1621.241037526,-1493.691675659
gdb_100713,CC(CO)C([NH3+])C([O-])=O,2.89086,0.92763,0.83142,3.7933,70.79,-0.2529,0.0142,0.267,1431.9909,0.169906,-477.451774,-477.441478,-477.440533,-477.487517,37.245,-1843.1903433171,-1854.5037030781,-1865.764979592,-1708.8588641781
gdb_1614,CC(C)C(C)C#C,3.57995,2.03672,1.38685,0.6217,73.1,-0.2582,0.0567,0.3149,918.1293,0.168953,-273.762938,-273.754018,-273.753074,-273.79562,32.932,-1777.267385322,-1788.556899741,-1799.227062777,-1653.660034993
gdb_84959,CC1N(C)CC(=O)C1=O,2.01073,1.66497,1.20883,3.7716,72.35,-0.2109,-0.0927,0.1182,1107.7554,0.145873,-439.100204,-439.0911,-439.090156,-439.134456,33.08,-1759.5954768641,-1769.880349374,-1779.956261387,-1637.95536725
gdb_63255,CC1(CC(=O)C(=O)O1)C,2.6558,1.37908,1.13725,5.4837,69.32,-0.2524,-0.0802,0.1721,1123.5393,0.133829,-459.028801,-459.020108,-459.019164,-459.062445,32.39,-1727.0603902321,-1736.714616197,-1746.1975322051,-1611.7763192791
gdb_116494,CCC1CCCCCO1,2.69661,1.12775,0.88039,1.1448,89.12,-0.2419,0.0815,0.3234,1445.9103,0.230543,-389.508121,-389.498457,-389.497513,-389.542688,36.972,-2299.8192299821,-2315.9738216781,-2330.200705726,-2132.1425500921
gdb_18814,O=C1CC2C3C1CN23,4.27464,2.18803,1.82721,1.3615,63.15,-0.238,-0.0195,0.2185,733.6893,0.121066,-362.638506,-362.632689,-362.631745,-362.668338,23.421,-1510.7423502071,-1520.424186568,-1528.721738075,-1409.082754662
gdb_111751,CCC12OCC1C2CO,2.55714,1.16741,0.97003,2.1514,78.62,-0.232,0.069,0.3009,1319.9232,0.181425,-424.181272,-424.171683,-424.170738,-424.216057,35.365,-1958.727927906,-1971.374744292,-1983.229016811,-1817.67394485
gdb_68596,CC12CC(CC1)C21CC1,2.20298,1.82742,1.45292,0.1086,89.25,-0.2627,0.0874,0.3501,1065.1486,0.207364,-351.140627,-351.132424,-351.131479,-351.17259,34.046,-2206.231910213,-2221.5268145791,-2234.567079108,-2050.5481823311
gdb_124636,CC(C)Nc1nc[nH]n1,4.29569,0.94237,0.86693,1.568,78.23,-0.2005,0.0218,0.2224,1392.8767,0.160893,-415.421282,-415.41228,-415.411336,-415.455407,33.294,-1787.928763232,-1799.165566895,-1809.834474913,-1659.111205676
gdb_81745,CC1C2CC2(C#N)C1O,3.15081,1.23965,1.07045,4.9761,77.89,-0.2689,0.0211,0.29,1166.0383,0.147131,-401.938565,-401.92968,-401.928736,-401.971976,33.12,-1794.841402376,-1805.2643268661,-1815.340238879,-1672.9295813651
gdb_27825,CC1=NC(O)=CC(=N)O1,2.03917,1.87001,0.98139,3.9197,74.33,-0.2181,-0.0415,0.1766,1138.8792,0.112927,-454.004138,-453.996188,-453.995244,-454.036736,29.823,-1551.0516458401,-1559.394377995,-1567.691301993,-1448.121972079
gdb_17177,CCC12OC3C1OC23,4.11644,1.82479,1.57816,0.5853,63.9,-0.2428,0.0537,0.2965,851.7219,0.12871,-383.62738,-383.620377,-383.619433,-383.658723,26.735,-1515.6890036541,-1525.515167085,-1534.405714597,-1408.344176569
gdb_12555,CC1OCOCC=C1,3.49769,1.83518,1.30147,2.0142,70.68,-0.2467,0.0151,0.2618,960.1841,0.154457,-384.935407,-384.927762,-384.926818,-384.967546,28.748,-1708.636098483,-1719.836506624,-1729.913046146,-1588.41980679
gdb_85697,CC1OC(C#N)C11CO1,2.19107,1.53024,1.14971,3.4169,69.16,-0.2849,-0.0082,0.2768,1102.4964,0.122519,-437.8523,-437.843808,-437.842864,-437.885911,30.714,-1604.3761056421,-1613.2679081721,-1622.157828175,-1495.704724531
gdb_73151,CC12OCC1CC21CC1,2.53378,1.61033,1.3837,1.5762,82.24,-0.2341,0.0756,0.3096,1063.3628,0.182132,-387.049843,-387.0414,-387.040456,-387.082755,33.255,-2012.9309003081,-2026.297469517,-2038.152369545,-1870.957616567
gdb_127452,Cn1c(cc(n1)C=O)N,3.77145,1.10984,0.86371,6.6378,77.03,-0.2226,-0.0378,0.1848,1279.6528,0.124824,-434.094419,-434.085667,-434.084723,-434.128011,31.259,-1595.432847374,-1604.160870055,-1613.050790058,-1486.389353426
gdb_133526,CC(N)(C#N)C(F)(F)F,2.14492,1.49948,1.33476,3.6603,54.57,-0.2853,0.0131,0.2984,1000.7669,0.096161,-564.383309,-564.374228,-564.373283,-564.417051,32.738,-1362.2868984961,-1369.030737719,-1376.734038203,-1266.766223498
gdb_91203,CC12C(O)CC1OC2=O,2.05046,1.66316,1.59304,3.5607,67.46,-0.2697,-0.0018,0.2679,988.8355,0.134957,-458.975556,-458.967109,-458.966164,-459.008607,31.39,-1693.6486735271,-1703.457266706,-1712.939555205,-1577.9924897371
gdb_130226,NC1=NOC(=C1)C1CN1,5.86471,0.96179,0.87921,2.6753,74.36,-0.2278,-0.0055,0.2223,1294.9072,0.126372,-434.035133,-434.027327,-434.026382,-434.067831,29.462,-1558.2303488,-1567.551994995,-1576.441287489,-1448.625861806
gdb_87502,CN1CC11C2NC1C2O,3.02593,1.44135,1.16501,3.0367,77.28,-0.2234,0.0673,0.2907,1102.5885,0.15886,-419.085224,-419.076906,-419.075962,-419.117759,32.361,-1737.924453549,-1749.591100877,-1760.260008895,-1608.469346849
gdb_84818,OC1C=CCC1CC#N,3.18785,1.09673,0.87901,3.9711,76.82,-0.2683,-0.0055,0.2628,1288.971,0.14854,-401.974504,-401.965937,-401.964992,-402.008213,31.901,-1817.3934483271,-1828.0159206791,-1838.091205183,-1695.668624998
gdb_105800,CCC12C(C)C1C1NC21,2.37006,1.4278,1.1981,1.6829,85.97,-0.2002,0.0733,0.2735,1191.9118,0.193263,-367.125506,-367.116189,-367.115245,-367.159933,35.478,-2048.13917528,-2061.8458543671,-2074.2937504,-1900.3790035411
gdb_28353,CC1=CN=C(N)C(=N)O1,3.21075,1.44068,1.00089,0.9013,80.72,-0.1966,-0.0352,0.1614,1144.1199,0.125144,-434.113968,-434.10564,-434.104696,-434.14663,31.523,-1607.700020815,-1616.694107312,-1625.584027315,-1498.072943497
gdb_88810,CN1CC1C1OCC1=O,2.84616,1.29706,1.07809,0.9644,72.77,-0.2317,-0.0399,0.1918,1162.4271,0.146068,-439.036593,-439.027955,-439.027011,-439.070352,31.631,-1719.679001865,-1730.2562935691,-1740.332205582,-1597.729530314
gdb_90636,CC1CN2C1C2(C)C#C,3.5802,1.09561,1.00169,2.0715,86.74,-0.2284,0.0439,0.2723,1280.3479,0.169008,-365.933818,-365.924636,-365.923692,-365.967099,35.557,-1928.195850002,-1940.2101373161,-1951.472041339,-1793.087514721
gdb_34723,C#CC1C2C3OC1OC23,3.88728,1.47145,1.44701,1.616,68.29,-0.242,0.0445,0.2865,924.0352,0.113756,-420.571327,-420.564856,-420.563912,-420.602158,26.363,-1577.0098106431,-1586.2818836271,-1594.5788076251,-1473.587542317
gdb_116901,OCCC#CC(O)CO,4.35662,0.50759,0.46935,2.7226,77.99,-0.2534,0.0256,0.279,2262.8881,0.156673,-460.118633,-460.107692,-460.106748,-460.156743,37.663,-1783.0881588061,-1793.1088500271,-1803.777758045,-1657.2355812751
gdb_52130,C1COC(=N1)CCC=O,6.018,0.67679,0.62566,3.8187,74.76,-0.2497,-0.0218,0.2279,1725.9993,0.146947,-439.115731,-439.10655,-439.105606,-439.151901,31.076,-1769.338809107,-1779.5753634241,-1789.651275437,-1648.902261755
gdb_10093,CN=C(CO)OC=O,2.30035,1.71695,1.05138,2.8285,62.82,-0.2704,-0.0285,0.2419,1088.6831,0.116224,-436.946861,-436.937752,-436.936808,-436.981639,30.267,-1430.8861823761,-1438.501004091,-1446.798555598,-1331.818199001
gdb_36405,C#CCC1CC2CC1C2,4.20354,1.00081,0.94973,0.8346,87.64,-0.2567,0.0591,0.3159,1314.178,0.184197,-349.914482,-349.906421,-349.905477,-349.947188,32.499,-2064.6665073221,-2078.2734124781,-2090.128312506,-1922.819980399
gdb_96131,OC1CCCC2CC12O,2.17354,1.72783,1.18893,1.9354,77.69,-0.2423,0.0692,0.3115,1112.9073,0.183667,-424.226747,-424.218179,-424.217235,-424.259294,34.554,-1987.2638996811,-2000.5514027561,-2012.406302784,-1844.805551483
gdb_37970,C1C2C3OCOCC1C23,2.64171,1.9913,1.45128,2.1762,73.89,-0.2413,0.0839,0.3252,941.9294,0.162562,-422.992027,-422.985248,-422.984304,-423.022896,28.13,-1840.3176071151,-1852.950618303,-1863.619526321,-1710.177260587
gdb_10374,C1COC1(C#N)C#N,2.41903,2.34654,1.45179,4.9442,59.23,-0.3116,-0.0498,0.2618,843.7302,0.083486,-377.50751,-377.500182,-377.499238,-377.539782,25.225,-1280.2796298131,-1286.347014334,-1292.865577826,-1199.899491967
gdb_1785,CC1CC1(O)CO,5.18756,1.71886,1.58496,0.8857,60.51,-0.2518,0.062,0.3137,841.9375,0.146556,-346.835129,-346.826814,-346.82587,-346.867377,30.114,-1549.558801929,-1559.4495987871,-1568.933769813,-1438.538027122
gdb_52575,CC#CC(C#C)C#CC,1.77378,0.93227,0.64109,0.893,91.4,-0.2451,0.0393,0.2844,1775.2904,0.13108,-347.461178,-347.44989,-347.448946,-347.501331,37.3,-1780.8994074141,-1788.9271300511,-1798.410046059,-1670.4678635581
gdb_98521,OCC(=O)C1(CN1)C=O,2.32379,1.40866,0.95245,2.9081,67.3,-0.2727,-0.0517,0.221,1192.6718,0.122,-475.014948,-475.005932,-475.004988,-475.049177,32.09,-1569.7633367111,-1578.325697016,-1587.215617019,-1461.22373249
gdb_41088,C1OC23C4CC2N(C4)C13,3.39829,1.90018,1.63072,0.6904,74.21,-0.2144,0.056,0.2703,871.6475,0.150585,-401.817109,-401.811109,-401.810165,-401.847011,26.374,-1718.6266692721,-1730.8599572271,-1740.93586924,-1594.51291918
gdb_121160,COCC1COC11CC1,3.38708,0.92839,0.808,1.944,79.86,-0.2254,0.0786,0.304,1491.5716,0.180791,-424.175761,-424.166177,-424.165232,-424.211215,34.556,-1955.2697258071,-1967.919679738,-1979.773952257,-1814.635546272
gdb_29966,Cn1cc(nc1)CC#N,3.79458,1.02593,0.81578,4.6286,75.28,-0.2336,0.018,0.2516,1345.3118,0.125655,-396.98568,-396.977151,-396.976207,-397.020154,29.837,-1663.873998986,-1672.742583683,-1681.632503686,-1555.639991648
gdb_61303,CC(CC#N)CC1CO1,5.33718,0.68051,0.63419,4.6846,80.14,-0.2766,0.0316,0.3081,1722.874,0.16952,-403.14784,-403.138014,-403.13707,-403.183552,34.99,-1925.820728437,-1937.4302724461,-1948.692176469,-1791.9818438631
gdb_93367,CC1COC(=O)C2CC12,2.64976,1.5882,1.20969,4.5463,74.71,-0.2563,0.007,0.2633,1072.5813,0.160926,-423.0577,-423.04974,-423.048796,-423.090342,30.96,-1881.5280056721,-1893.419928731,-1904.088836749,-1752.500232601
gdb_62231,CC(CCOC=O)C#C,4.06101,0.60244,0.55919,3.9676,79.89,-0.2704,0.0062,0.2765,1932.5263,0.155905,-423.016309,-423.005863,-423.004919,-423.053379,36.23,-1855.554780653,-1865.886716338,-1876.555624356,-1729.305617434
gdb_80213,OC1C2NC(=N)C12C#N,2.29473,1.60361,1.23563,5.0429,69.8,-0.2613,-0.0103,0.251,1019.7907,0.101355,-432.836285,-432.828431,-432.827487,-432.868696,29.307,-1433.794059082,-1441.308479357,-1449.01240735,-1337.380438777
gdb_49278,O=CC1=CCOC1C#C,2.07853,1.70871,1.05792,3.3442,75.41,-0.259,-0.0695,0.1895,1110.6108,0.110658,-420.5965,-420.588118,-420.587174,-420.630079,30.062,-1592.8060947,-1600.878997985,-1609.175921983,-1491.1082211061
gdb_55986,NC(=O)CC1COC1=O,3.3672,1.09134,0.85618,2.584,65.09,-0.2469,-0.0114,0.2354,1270.7549,0.124772,-475.084298,-475.075866,-475.074922,-475.118252,30.495,-1613.281085861,-1622.2099114221,-1631.099831425,-1504.568916665
gdb_37674,C1C2C3C4C5C(C2N34)N15,3.11403,2.41641,2.06483,1.0014,71.35,-0.2247,0.0619,0.2865,755.4359,0.141245,-380.814053,-380.808871,-380.807926,-380.843225,23.424,-1704.7806831871,-1716.6387207601,-1726.121009259,-1586.8422491641
gdb_49523,O=CC1C2CC1C21CC1,4.03251,1.07546,0.95516,3.0798,82.22,-0.241,-0.0238,0.2172,1257.2572,0.159044,-385.822388,-385.814474,-385.81353,-385.855058,30.874,-1870.543460627,-1882.464876609,-1893.133784627,-1741.7892814801
gdb_32466,c1c(c(c([nH]1)O)O)CO,2.99844,1.30198,0.94394,2.1657,68.09,-0.1706,0.0426,0.2133,1182.0403,0.124393,-475.041667,-475.032769,-475.031825,-475.074907,33.368,-1586.5297496821,-1595.166156049,-1604.056076052,-1477.36953906
gdb_21221,Cc1nc(no1)NC,7.05291,1.29641,1.11249,1.7744,64.44,-0.2234,-0.0009,0.2225,1055.5687,0.119079,-395.99501,-395.986925,-395.985981,-396.028029,27.874,-1436.900856141,-1445.158247072,-1453.455798579,-1336.624917941
gdb_107423,CCC12CC1OC1CC21,2.69329,1.43388,1.28765,1.5247,80.81,-0.2279,0.0838,0.3118,1117.2116,0.1831,-387.059284,-387.051102,-387.050157,-387.091814,32.822,-2018.855212777,-2032.3855618351,-2044.239834354,-1876.6422205981
gdb_91346,CC12C(O)CN1CC2O,1.92808,1.74884,1.57302,3.0022,74.17,-0.216,0.0456,0.2616,1028.5529,0.170452,-440.235587,-440.226782,-440.225838,-440.268596,34.359,-1844.2069078971,-1856.456511086,-1867.718415109,-1708.415842824
gdb_123002,COCCCC1(CC1)O,4.7327,0.56968,0.55247,1.5127,83.73,-0.2529,0.0747,0.3276,2089.6126,0.203169,-425.400237,-425.389408,-425.388464,-425.437182,38.86,-2095.7878161771,-2109.4336268911,-2122.474518929,-1942.7182907891
gdb_88855,OC1CC1C1CCC=C1,3.59473,1.02311,0.87266,1.3522,84.84,-0.2298,0.0332,0.263,1374.9108,0.183297,-387.082341,-387.073614,-387.07267,-387.116276,33.517,-2033.32368779,-2046.512044443,-2058.366944471,-1891.992345756
gdb_62787,CC1(C)C2CC(C)(O)C12,2.84587,1.27475,1.14255,1.4201,86.38,-0.2462,0.0736,0.3197,1229.9012,0.203624,-388.272469,-388.262708,-388.261764,-388.305824,38.784,-2152.2880990281,-2166.6047168631,-2179.645608901,-1997.221840002
gdb_75770,CC1C(=N)OC1(C)C#N,2.42969,1.33295,1.15594,3.3893,74.79,-0.2847,-0.0047,0.28,1143.0774,0.134425,-418.027437,-418.018346,-418.017401,-418.061222,33.224,-1702.0052108801,-1711.409688263,-1720.891976762,-1586.705452202
gdb_33791,N#CC12CC(C1)COC2,3.43393,1.38061,1.18578,3.9525,75.99,-0.2693,0.0227,0.292,1058.7495,0.15045,-401.952781,-401.945443,-401.944499,-401.984404,29.041,-1803.7620703201,-1815.1557512331,-1825.231663246,-1680.728263217
gdb_103614,CCC1(O)CN(C)C1=O,2.69079,1.20358,1.07159,2.5013,77.16,-0.2397,0.0281,0.2679,1254.9442,0.168971,-440.311366,-440.301071,-440.300127,-440.346635,36.457,-1891.7589124081,-1903.073527187,-1914.33543121,-1757.386017675
gdb_58012,CN(C)C(=O)CCC=O,4.08373,0.68913,0.60588,4.7977,79.7,-0.2459,-0.0186,0.2273,1811.6561,0.16764,-440.323638,-440.312649,-440.311705,-440.361739,36.641,-1899.4597028561,-1910.338826389,-1921.600730412,-1766.863913611
gdb_107943,COC12CC3C1C3(C)C2,3.76967,1.21937,1.10399,0.8597,82.89,-0.2297,0.0886,0.3183,1200.4594,0.181726,-387.037105,-387.028444,-387.027499,-387.070047,33.831,-2004.937690666,-2018.167462913,-2030.021735432,-1862.983232195
gdb_35186,C#CC1CC11OC2CC12,3.45996,1.24055,1.11752,2.2636,79.8,-0.2296,0.0486,0.2781,1131.8582,0.134109,-384.589086,-384.581145,-384.580201,-384.621499,31.271,-1724.4869758231,-1734.6143435741,-1744.097259582,-1608.942488635
gdb_118494,CCCC(OC)C1CN1,2.54059,0.93462,0.74772,2.4672,86.09,-0.2371,0.0785,0.3156,1635.781,0.216187,-405.515366,-405.504466,-405.503522,-405.552219,38.792,-2155.761361343,-2170.251171662,-2183.885059705,-1995.896540994
gdb_22974,[O-]N=C(C=O)C1C[NH2+]C1,2.16269,1.33705,0.94666,14.0608,81.62,-0.1474,-0.0254,0.122,1235.9713,0.134829,-455.009993,-455.001552,-455.000608,-455.043768,30.723,-1554.3830911211,-1564.194821845,-1573.677737853,-1438.821033681
gdb_93056,OC1CC=CC=CC1=O,2.56556,1.6156,1.03741,3.626,79.52,-0.2455,-0.0827,0.1628,1111.2414,0.137275,-421.860295,-421.85255,-421.851606,-421.892634,30.004,-1757.9972114411,-1768.2469434471,-1777.729859455,-1642.150264915
gdb_69372,CC12CC1C(C2)N1CC1,3.8928,1.00242,0.94337,0.6898,88.02,-0.2284,0.0911,0.3195,1368.787,0.194131,-367.155364,-367.146634,-367.14569,-367.18881,34.104,-2066.8753390021,-2080.9503658721,-2093.398261905,-1918.4995809341
gdb_97314,CC#CC(=O)NC=NC,5.12322,0.58742,0.53047,2.9389,90.58,-0.2475,-0.0423,0.2052,2068.2004,0.133502,-418.019491,-418.009,-418.008055,-418.057608,34.83,-1697.019024366,-1705.544989149,-1715.027277648,-1584.437634676
gdb_16646,CC1CC2OC2C1=O,2.80775,2.35805,1.69067,2.9368,63.81,-0.2401,-0.0311,0.209,814.8815,0.13078,-383.752158,-383.745045,-383.744101,-383.783517,26.834,-1593.9883216561,-1603.7454590971,-1612.636006609,-1486.6535347151
gdb_65027,CC1(CC1)C2(CCC2)O,2.55248,1.45061,1.19835,1.4349,84.85,-0.2446,0.0699,0.3145,1168.2324,0.205082,-388.269398,-388.260107,-388.259163,-388.302738,37.333,-2150.3610188891,-2164.9725659541,-2178.013457992,-1995.285347228
gdb_95436,CC1CNC=C1C(C)=O,2.48798,1.37371,0.93603,4.2658,85.59,-0.1987,-0.0215,0.1771,1271.4986,0.170955,-403.186486,-403.177141,-403.176197,-403.220802,34.575,-1950.071441251,-1961.9828170891,-1973.244721112,-1815.356554113
gdb_88352,CC1CN1C(C#N)C#N,2.18361,1.41325,0.94381,5.4391,74.11,-0.2743,-0.0208,0.2536,1221.176,0.122967,-396.906635,-396.897547,-396.896603,-396.941081,32.116,-1614.272550081,-1622.790357247,-1631.68027725,-1506.020972491
gdb_16324,OCC12CC1NC2=O,3.73176,1.68547,1.33959,3.0817,61.53,-0.2458,0.0071,0.2529,905.483,0.119058,-399.781764,-399.77431,-399.773366,-399.813856,27.492,-1463.9621817661,-1472.616158385,-1480.913709892,-1363.4647328891
gdb_105835,CCC12C(C)C1OC2=N,2.07471,1.5406,1.21011,2.4751,80.47,-0.2552,0.0218,0.277,1163.7506,0.169872,-403.13204,-403.122786,-403.121842,-403.166141,34.433,-1915.9060862371,-1927.8745653941,-1939.136469417,-1781.0562846641
gdb_94078,OC1COC(OC1)C#N,4.72283,1.00237,0.86389,5.1521,65.69,-0.2769,0.0123,0.2892,1265.9232,0.124518,-475.016368,-475.008171,-475.007226,-475.049204,30.294,-1570.6543994911,-1579.730689667,-1588.619982161,-1461.240675233
gdb_27742,Cc1[nH]c(c(n1)O)C=O,3.84897,1.21705,0.93,5.7269,74.69,-0.2207,-0.047,0.1737,1193.9005,0.113182,-454.018997,-454.010747,-454.009803,-454.053192,29.494,-1560.3758020711,-1568.530281526,-1576.827205524,-1458.448260183
gdb_49294,C1CN=C(NC=C1)C=O,3.33398,1.25987,0.949,2.2305,79.76,-0.2147,-0.0646,0.1501,1201.9702,0.138091,-418.037047,-418.029135,-418.028191,-418.06974,29.749,-1708.03557237,-1718.179882864,-1727.662798872,-1592.0505738641
gdb_130926,c1c(nncn1)CC=O,4.48001,0.98835,0.88387,1.9074,71.09,-0.2476,-0.0848,0.1628,1251.661,0.101121,-432.880263,-432.872643,-432.871698,-432.913895,26.606,-1461.3906498841,-1469.0519072651,-1476.755207749,-1365.7432180681
gdb_36430,C#CCC1NC2COC12,3.74046,1.10155,0.97155,2.6913,77.15,-0.2326,0.0544,0.287,1235.9778,0.147461,-401.86011,-401.851895,-401.85095,-401.893439,31.321,-1745.6101837811,-1756.4535393011,-1766.528823805,-1623.646907032
gdb_107974,CCC12OC3C1CC23O,2.73689,1.39116,1.33094,2.4083,75.3,-0.2255,0.0716,0.2971,1088.8053,0.15737,-422.940694,-422.932144,-422.9312,-422.973738,32.918,-1808.1056876181,-1819.627380367,-1830.296288385,-1679.3301731651
gdb_45139,O=C1OC2CC2CC=C1,2.80805,1.64329,1.1327,4.5298,74.45,-0.2614,-0.0456,0.2158,1055.7276,0.137443,-421.844654,-421.837299,-421.836355,-421.876555,28.813,-1748.182343172,-1758.676803688,-1768.159719696,-1632.060547704
gdb_40713,C1CC1C1CC2(CO2)C1,5.38331,0.80592,0.76754,1.8595,83.85,-0.2552,0.0722,0.3274,1536.8397,0.182368,-387.044769,-387.036238,-387.035294,-387.078464,33.04,-2009.746919642,-2023.0582680591,-2034.913168087,-1868.2649754481
gdb_119663,COCC12CC3C1OC23,3.78544,1.08478,0.97381,1.7386,76.37,-0.2317,0.0789,0.3106,1272.584,0.158036,-422.915131,-422.906868,-422.905924,-422.948682,30.868,-1792.064675051,-1803.766462883,-1814.435370901,-1663.607307661
gdb_99809,CC(C[NH3+])(C#N)C([O-])=O,1.69549,0.739,0.54196,4.7677,72.57,-0.2316,-0.0534,0.1783,2016.5618,0.127162,-455.207491,-455.193159,-455.192215,-455.254375,42.035,-1678.3148636031,-1684.4299388081,-1693.912854816,-1570.9788216441
gdb_114361,CCC1OC2C(C)OC12,2.76063,1.25505,1.16832,0.9718,78.48,-0.2432,0.0681,0.3114,1205.9994,0.181723,-424.196403,-424.187459,-424.186515,-424.230165,33.716,-1968.222766585,-1981.274326276,-1993.129226304,-1826.526841822
gdb_61367,CN(CC(=O)C#N)C=O,4.17561,0.79913,0.77653,2.3653,69.62,-0.2667,-0.1041,0.1626,1443.7707,0.110221,-453.978617,-453.969057,-453.968113,-454.014444,31.888,-1535.036988651,-1542.369431316,-1550.666355314,-1434.133541451
gdb_92935,CC1CC=CC1(C)C#C,2.1975,1.49898,1.21843,0.7415,89.55,-0.2426,0.0176,0.2602,1161.4501,0.181194,-349.939556,-349.930188,-349.929244,-349.972968,36.673,-2080.400667988,-2093.1874188811,-2105.042318909,-1938.997162419
gdb_8701,CCC(C)(CO)C=O,2.66433,1.57482,1.29477,2.9036,70.97,-0.2411,-0.0175,0.2236,1056.6117,0.173517,-386.150573,-386.140386,-386.139442,-386.185558,35.95,-1843.3120800631,-1854.694465814,-1865.956997346,-1711.5107172121
gdb_110828,CC1(O)CN2C(CO)C12,3.23877,1.12494,1.01832,1.8691,75.02,-0.2296,0.0642,0.2938,1239.4999,0.169253,-440.219855,-440.21038,-440.209436,-440.254136,35.728,-1834.334936309,-1846.164108468,-1857.426012491,-1699.3420626841
gdb_45162,O=C1CC2CC3C(O2)C13,2.96276,1.77812,1.54395,3.0919,70.73,-0.236,-0.0126,0.2234,903.93,0.138952,-421.854835,-421.84845,-421.847506,-421.88556,26.54,-1754.5710123011,-1765.6741565471,-1775.157072555,-1637.711266249
gdb_124621,CC(C)N=c1[nH]cno1,3.67869,1.0711,1.01369,3.2508,76.2,-0.2195,0.0014,0.2209,1250.5342,0.147169,-435.257645,-435.248699,-435.247755,-435.291487,32.891,-1697.5160114941,-1707.899402917,-1717.97531493,-1575.258433024
gdb_89471,CN1CC2(C)OCC12C,2.31327,1.51601,1.3935,2.2306,82.4,-0.2036,0.0737,0.2773,1115.8344,0.19208,-404.310049,-404.30047,-404.299525,-404.343744,36.455,-2027.265715904,-2040.8073601241,-2053.254628648,-1878.790183905
gdb_14498,NC1(C#N)C2CC1O2,3.75991,2.07096,1.57103,4.1935,62.21,-0.26,0.0179,0.2779,795.9314,0.107528,-378.648712,-378.641819,-378.640875,-378.679528,26.328,-1368.542535717,-1376.659992141,-1384.364547643,-1273.877782995
gdb_106841,CCC12CC1(CC2)C#C,2.47475,1.27146,1.00416,0.9259,91.33,-0.225,0.04,0.265,1289.6839,0.181175,-349.906963,-349.897566,-349.896622,-349.941045,36.059,-2059.9482671511,-2072.7168202831,-2084.571720311,-1918.965192612
gdb_104227,OCC1(O)CCC11CO1,2.69277,1.29163,1.1768,3.8652,71.6,-0.2532,0.0531,0.3063,1139.0982,0.157172,-460.117246,-460.1081,-460.107156,-460.151076,34.548,-1782.2178038231,-1793.364873699,-1804.033781717,-1653.679487772
gdb_8269,CC#CC1CC(O)C1,6.38886,0.82183,0.81625,1.5384,77.81,-0.2391,0.0561,0.2952,1452.7823,0.152496,-347.770332,-347.761302,-347.760358,-347.80598,31.946,-1741.725903071,-1752.0578387561,-1762.134378278,-1623.967564131
gdb_69095,CC12CCCC1(O2)C#N,2.55896,1.60038,1.16532,4.3086,76.47,-0.2792,0.0069,0.2861,1086.5128,0.1478,-401.9731,-401.964794,-401.96385,-402.00568,31.745,-1816.5124256911,-1827.2986778921,-1837.374589905,-1694.0791447011
gdb_111248,OCC1C2CC1COC2,3.28895,1.17533,1.08175,2.4476,78.01,-0.2446,0.0735,0.3181,1202.2845,0.184576,-424.204689,-424.196453,-424.195509,-424.237528,32.062,-1973.422306159,-1986.9181422221,-1998.77304225,-1831.1471905891
gdb_15882,CC1NC(=O)C1CO,2.8162,1.86948,1.24408,4.5353,64.89,-0.2553,0.026,0.2813,976.4901,0.142212,-401.020645,-401.012345,-401.011401,-401.053476,30.252,-1613.519539281,-1623.419748774,-1632.903292291,-1500.114857783
gdb_48411,O=CC1(CC2CC2)CN1,2.97518,1.0644,0.88268,2.106,80.23,-0.2563,-0.0333,0.223,1363.7992,0.170437,-403.12086,-403.111796,-403.110852,-403.155378,33.544,-1908.8905356171,-1920.9782414841,-1932.240145507,-1774.302405297
gdb_52813,CC#CC1(C)CC2OC12,2.8512,1.0863,0.91997,1.6248,84.63,-0.2351,0.0523,0.2874,1360.7427,0.156723,-385.829106,-385.819591,-385.818647,-385.865353,34.415,-1874.7590660891,-1885.6758401621,-1896.34474818,-1748.2494866351
gdb_34011,N#CC12CC1COC=N2,3.56505,1.37449,1.17612,5.0253,70.6,-0.258,-0.0096,0.2484,1027.1517,0.114478,-416.814588,-416.807315,-416.806371,-416.846434,27.5,-1568.7831676531,-1577.5513509101,-1585.848274908,-1465.637630796
gdb_77871,CC1C2C(C)=CCC12O,2.31256,1.43321,1.24376,1.2807,84.35,-0.2177,0.027,0.2446,1161.5655,0.181494,-387.095993,-387.086774,-387.08583,-387.129181,35.832,-2041.8904406581,-2054.7700628831,-2066.624962911,-1900.0903494011
gdb_111811,OCC1C2CCC1OC2,2.79717,1.33678,1.2797,2.8969,76.93,-0.2337,0.0702,0.3039,1112.0329,0.185455,-424.229914,-424.221941,-424.220997,-424.262436,31.572,-1989.2512206841,-2002.9120916141,-2014.766991642,-1846.7771847611
gdb_23243,CC1C2C1C(=NO)C2O,2.71803,1.30945,1.10173,0.9916,76.13,-0.2361,0.0032,0.2393,1160.8146,0.146444,-439.0066,-438.997827,-438.996883,-439.039733,33.594,-1700.858124428,-1711.350702417,-1721.4266144301,-1578.5158322431
gdb_73827,CC1=C(C)C2CC1C=C2,2.36617,1.77366,1.33963,0.3016,88.02,-0.2032,0.0085,0.2118,1073.7821,0.183724,-349.961981,-349.953801,-349.952857,-349.994169,32.848,-2094.472557313,-2108.0047888981,-2119.859688926,-1952.3009807281
gdb_83290,OC1C2CCC(O)CC12,2.64876,1.3119,1.18642,0.8879,77.48,-0.2469,0.0682,0.3151,1152.5804,0.184239,-424.220724,-424.212162,-424.211218,-424.253459,34.008,-1983.4844129741,-1996.7756811031,-2008.630581131,-1841.1440364681
gdb_92649,CC1CC2OCCCC12,2.39956,1.58946,1.33855,1.2556,84.76,-0.2349,0.0777,0.3126,1108.6431,0.208361,-388.293342,-388.285114,-388.28417,-388.325688,33.347,-2165.386094385,-2180.6646835171,-2193.705575555,-2009.6866787781
gdb_35976,N#CC1CCOCOC1,3.12228,1.19581,0.92392,3.2768,72.34,-0.277,0.0284,0.3055,1229.0313,0.149605,-439.093617,-439.085408,-439.084464,-439.126761,30.404,-1755.462075081,-1766.308568146,-1776.3844801591,-1633.126685495
gdb_112556,CCC1CC(C)(C)C1C,2.36113,1.10252,0.96112,0.1085,95.81,-0.2687,0.0759,0.3445,1466.6708,0.250489,-353.565226,-353.554224,-353.55328,-353.600488,42.251,-2471.986364276,-2489.0790819271,-2504.491957985,-2291.630865041
gdb_63608,CC1(CN1C(=O)C#C)C,3.2024,1.10673,0.98183,3.4672,81.67,-0.2544,-0.038,0.2165,1269.8393,0.144231,-401.919506,-401.909756,-401.908812,-401.954047,35.54,-1782.8817083451,-1792.7618375501,-1802.837749563,-1661.678972504
gdb_131793,c1c(n[nH]c1O)CCO,5.13129,0.7547,0.69329,3.3823,71.01,-0.217,0.0396,0.2565,1572.7299,0.136374,-455.157477,-455.148342,-455.147398,-455.192327,32.768,-1646.930628477,-1656.3068679551,-1665.7897839631,-1532.043143212
gdb_22135,CC(=NO)CC1(CC1)O,3.03405,0.99736,0.8758,1.9997,78.38,-0.2393,0.0056,0.2449,1399.917,0.16801,-440.236116,-440.226121,-440.225176,-440.27147,37.13,-1844.5388601581,-1856.041727637,-1867.303004151,-1710.2193036901
gdb_35928,C#CC1CC=CCCO1,2.30622,1.50181,1.28047,1.0126,81.71,-0.2358,0.0153,0.2511,1098.0823,0.159484,-385.852904,-385.844422,-385.843478,-385.885908,32.77,-1889.6925252711,-1901.2575161411,-1911.926424159,-1761.14793413
gdb_26905,NC1=C(O)N=CC(=N)O1,3.09888,1.49867,1.01099,3.568,76.44,-0.1841,-0.0556,0.1285,1083.8093,0.101064,-470.027317,-470.019319,-470.018375,-470.059588,30.493,-1416.992505607,-1424.415937077,-1432.11986507,-1320.2350103701
gdb_129990,NC1=NC(OC=N)=NN1,7.07935,0.87477,0.78211,5.9581,67.79,-0.2278,0.0061,0.234,1369.368,0.102778,-466.205915,-466.197719,-466.196775,-466.23929,29.217,-1368.18924815,-1375.487805329,-1383.191733322,-1271.764332683
gdb_39011,C1N=C2NC=CC22NC12,3.29058,1.90326,1.35295,3.1988,75.94,-0.199,-0.0094,0.1896,917.5858,0.128143,-396.913517,-396.907083,-396.906138,-396.943919,26.796,-1618.591067019,-1628.774283071,-1637.663575565,-1507.801843033
gdb_11415,CCC1CNC(=O)O1,4.22103,1.42531,1.12121,4.8315,64.74,-0.2599,0.0541,0.3141,1058.4292,0.143568,-401.061841,-401.054035,-401.053091,-401.094372,28.389,-1639.3704000451,-1649.5805989841,-1659.064142501,-1525.7774658471
gdb_61431,CN(CC(=O)N)C(=O)N,2.71799,1.21229,0.94094,4.0722,69.56,-0.227,0.0288,0.2557,1248.5775,0.148123,-472.476644,-472.4668,-472.465856,-472.511906,35.422,-1698.2640022221,-1708.083263054,-1718.159175067,-1576.64146286
gdb_22131,COC1(C)CC(C1)=NO,3.94474,0.87336,0.85053,1.4238,80.16,-0.2415,0.0075,0.2489,1442.3992,0.167542,-440.226244,-440.216339,-440.215395,-440.261088,36.742,-1838.3440913101,-1849.903434599,-1861.165338622,-1703.7045052521
gdb_55718,NC(=O)CC1(CN1)C#C,2.28869,1.43661,1.01398,3.0515,74.81,-0.2452,0.016,0.2613,1177.0758,0.134888,-417.977633,-417.968374,-417.96743,-418.012363,34.265,-1670.7527526441,-1680.051808515,-1689.534724523,-1556.045989971
gdb_19229,CC1C(C#N)C2CN12,3.17342,1.98616,1.56355,2.4673,67.84,-0.2547,0.0182,0.2729,852.0492,0.131243,-342.753627,-342.74628,-342.745335,-342.785168,27.466,-1570.710875301,-1580.3211756361,-1589.211095639,-1463.386128504
gdb_1955,OC1CC(C1)C#N,7.11335,1.56205,1.51535,3.4877,57.94,-0.2768,0.0312,0.308,807.4133,0.113854,-324.577613,-324.570767,-324.569823,-324.608547,24.798,-1376.379495618,-1384.526444965,-1392.231627976,-1284.538533396
gdb_24037,c1cnc(cn1)CC#N,4.55258,1.09406,0.88686,3.7469,73.97,-0.262,-0.0658,0.1962,1209.363,0.103237,-395.790818,-395.783486,-395.782542,-395.824113,26.346,-1541.938960142,-1549.781567624,-1557.485495617,-1446.336081465
gdb_93373,CC1NCC(=O)C2NC12,3.12122,1.39697,1.07318,3.4999,76.38,-0.2182,-0.0192,0.1989,1140.0262,0.160712,-419.198261,-419.190069,-419.189125,-419.230996,31.752,-1808.856188382,-1820.601901844,-1831.270809862,-1679.526583482
gdb_39399,C1C2CCCC3CC2C13,2.25254,2.00987,1.61872,0.0568,87.13,-0.2583,0.0769,0.3352,993.2295,0.210812,-351.137526,-351.130453,-351.129509,-351.168476,30.641,-2204.286004804,-2220.2899943401,-2233.330886378,-2047.9666103051
gdb_133562,C1C=C(CO1)C(F)(F)F,3.31671,1.11718,0.99126,1.5644,56.62,-0.2511,-0.016,0.2351,1148.0629,0.097447,-568.1934,-568.185471,-568.184527,-568.227167,27.928,-1403.992401654,-1411.4597587541,-1419.163686747,-1308.8476045471
gdb_128595,COc1cnnn1C=O,2.71376,1.44824,0.95004,6.792,67.18,-0.2552,-0.0605,0.1947,1153.1446,0.100564,-469.996139,-469.988083,-469.987139,-470.029336,28.013,-1397.428030005,-1404.815065953,-1412.518993946,-1301.251608102
gdb_86757,CC1OC(C=C1C)C#C,2.97446,1.17305,0.93677,1.9742,84.65,-0.2405,0.0135,0.254,1301.7006,0.156868,-385.867489,-385.858065,-385.857121,-385.901761,35.039,-1898.844744036,-1909.818621428,-1920.487529446,-1771.095834307
gdb_122870,C(CO)COC(=O)CO,6.94953,0.5033,0.47486,2.0474,69.99,-0.2686,0.0184,0.287,2218.2218,0.155947,-497.312984,-497.301939,-497.300995,-497.351259,36.56,-1768.3693077021,-1778.324110478,-1788.9930184961,-1642.3642454841
gdb_24302,C1C2OC2C2=CN=CN12,4.16552,1.60128,1.25626,3.8278,70.48,-0.2238,0.0105,0.2344,941.8805,0.116638,-416.823374,-416.817254,-416.81631,-416.853893,24.395,-1574.2964617271,-1583.7881628611,-1592.085086859,-1470.3182204271
gdb_79167,CC1C2C3CN(C23)C1=O,2.62876,1.92709,1.46466,3.8951,73.88,-0.2386,-0.0091,0.2295,943.9014,0.149167,-401.929168,-401.92191,-401.920965,-401.960754,28.88,-1788.944700303,-1800.3885819361,-1810.46386644,-1665.8876753671
gdb_97053,CN=C1CC(C)(O)CO1,3.7237,1.00168,0.96335,3.0912,78.45,-0.242,0.0336,0.2756,1329.7089,0.169395,-440.306087,-440.296367,-440.295423,-440.341125,35.594,-1888.446292397,-1900.121724851,-1911.383628874,-1753.928443085
gdb_122782,OCCCOC(=N)C#N,5.38549,0.56576,0.51692,4.1723,73.03,-0.2778,-0.0536,0.2242,2006.0715,0.134461,-455.146422,-455.136402,-455.135458,-455.182933,33.858,-1639.993516482,-1648.814410495,-1658.2973265031,-1526.148323666
gdb_26018,c1c(nco1)NC(=O)N,5.22213,1.00561,0.8439,2.805,65.01,-0.2163,0.0042,0.2205,1261.7638,0.102933,-470.074628,-470.066848,-470.065904,-470.107441,28.684,-1446.680583906,-1454.240812338,-1461.944740331,-1350.263198547
gdb_126908,CCNc1cn[nH]c1N,3.17743,1.02604,0.81392,2.5384,79.01,-0.1997,0.0398,0.2394,1426.7604,0.161377,-415.394617,-415.385285,-415.38434,-415.4296,34.061,-1771.196235747,-1782.22596144,-1792.894241949,-1642.917080913
gdb_127169,CN(C=N)c1n[nH]nn1,4.39578,1.13588,0.90777,2.7986,71.79,-0.2289,-0.0331,0.1959,1203.9138,0.114867,-446.291616,-446.283459,-446.282514,-446.32524,28.462,-1409.696458464,-1417.908041238,-1426.204337727,-1306.690228605
gdb_97776,CCC#CC1OC1(C)C,4.46701,0.64403,0.61023,1.9648,91.03,-0.2404,0.0322,0.2726,1944.8037,0.178931,-387.062058,-387.051237,-387.050292,-387.098944,38.424,-2020.595922743,-2032.4702755501,-2044.324548069,-1881.1163597681
gdb_38991,C1C2OC3COCCC123,3.01978,1.6743,1.23571,1.8882,74.59,-0.2309,0.0725,0.3034,1022.5951,0.161602,-422.985913,-422.978858,-422.977914,-423.017165,28.891,-1836.481017089,-1848.9408357931,-1859.609743811,-1706.5810065081
gdb_8624,C(=O)C(C=O)(C#N)O,2.33949,2.07664,1.4182,2.6194,53.75,-0.2902,-0.0985,0.1917,859.049,0.068146,-434.540229,-434.532146,-434.531202,-434.573228,27.245,-1176.4061825161,-1181.110617489,-1187.036184976,-1102.963784174
gdb_110934,CCC1CC2C(CO)N12,2.58692,1.07655,0.9112,0.3761,82.13,-0.2259,0.0684,0.2944,1396.5882,0.193974,-404.291193,-404.28161,-404.280666,-404.325888,35.805,-2015.4334062001,-2028.9725403841,-2041.420436417,-1867.5853832011
gdb_81152,NC1C2CCC1(O2)C#N,2.66428,1.51171,1.30179,4.2447,72.77,-0.2537,0.0003,0.2539,1025.9406,0.137921,-417.994153,-417.986459,-417.985515,-418.026074,30.265,-1681.119201324,-1691.4003087801,-1700.883224788,-1564.64976587
gdb_7680,CC1(C)C2NC(=O)C12,4.03838,1.61745,1.52228,3.9149,68.97,-0.2417,0.0097,0.2513,903.8798,0.141698,-363.863513,-363.855838,-363.854893,-363.894965,29.558,-1651.593647856,-1661.886677983,-1671.369593991,-1537.5796551191
gdb_40836,C1OC1C1CCCOC1,3.49337,1.08725,0.93214,1.3099,78.24,-0.2437,0.089,0.3327,1305.1803,0.184463,-424.210216,-424.201972,-424.201028,-424.243435,31.79,-1976.8905484021,-1990.381364393,-2002.236264421,-1834.8538862521
gdb_44765,O=C1CN2CC1(C2)C#N,2.75329,1.6792,1.23598,4.2206,70.13,-0.2455,-0.0386,0.2069,984.215,0.114423,-416.796082,-416.789046,-416.788102,-416.827634,27.207,-1557.1704860991,-1566.087388989,-1574.384312987,-1453.840461596
gdb_91470,CC1OC2CC1(C2)C#C,2.5728,1.63809,1.22549,1.0584,81.62,-0.2422,0.0399,0.2821,1066.8005,0.159112,-385.842041,-385.833954,-385.833009,-385.874199,32.528,-1882.875895004,-1894.688751929,-1905.357032438,-1753.800431249
gdb_85607,CC1CC(=O)NCC=C1,1.99798,1.85185,1.13189,3.5361,80.54,-0.2362,0.0099,0.2461,1130.2877,0.17274,-403.193878,-403.185147,-403.184203,-403.227497,33.223,-1954.709987779,-1967.006654143,-1978.268558166,-1819.5577268681
gdb_62011,CC(=N)OCC(O)C=O,3.51892,0.76862,0.68239,1.5129,70.72,-0.2758,-0.0483,0.2275,1634.966,0.144503,-476.233627,-476.223577,-476.222633,-476.26986,34.873,-1706.6437574081,-1716.334378895,-1726.410290908,-1585.990719451
gdb_28963,Cc1cnccc1C#C,2.96257,1.48857,0.99683,2.1853,87.87,-0.252,-0.0493,0.2027,1138.0253,0.124928,-363.648626,-363.640563,-363.639619,-363.681289,30.293,-1749.920543102,-1759.082802011,-1767.972722014,-1641.166330803
gdb_81792,CC12OC1C(O)C21CO1,2.1482,1.93526,1.22875,1.5539,67.93,-0.2424,0.0677,0.31,1031.2902,0.133658,-458.897854,-458.889459,-458.888514,-458.930648,31.782,-1644.8899692091,-1654.731192856,-1664.213481355,-1529.0725156061
gdb_21529,C(c1c(nno1)N)O,3.52148,1.92077,1.30015,3.5621,57.17,-0.2224,-0.0355,0.1868,870.8778,0.095868,-431.884407,-431.877105,-431.876161,-431.91617,26.489,-1231.163245365,-1238.134242846,-1245.2458023431,-1143.214093961
gdb_16777,OCC1OC2CC2O1,3.74315,1.84397,1.76163,0.7612,60.19,-0.2292,0.071,0.3002,816.6188,0.129611,-420.840579,-420.832916,-420.831972,-420.873493,27.442,-1512.7974421821,-1522.208822164,-1531.099369676,-1406.182408064
gdb_13968,O=COC12CC1CC2,5.70455,1.26049,1.16109,3.8612,66.02,-0.2647,0.0039,0.2686,1030.8902,0.130066,-383.729377,-383.722046,-383.721102,-383.761382,27.021,-1579.693039127,-1589.313379606,-1598.203927118,-1472.763623
gdb_6170,CC1([NH3+])CC1C([O-])=O,3.52771,1.45462,1.32907,14.8691,68.94,-0.1663,-0.0307,0.1356,983.6688,0.141465,-400.946882,-400.93845,-400.937506,-400.979667,31.127,-1567.2325929141,-1577.0499712191,-1586.533514736,-1453.7990460021
gdb_86677,CC1NC(C=O)C11CN1,2.42922,1.35729,1.03545,4.1516,76.69,-0.2364,-0.0248,0.2116,1204.1799,0.15825,-419.162354,-419.153312,-419.152368,-419.196711,33.281,-1786.324222719,-1797.5365535311,-1808.205461549,-1658.012437417
gdb_127074,Cc1c(cno1)N(C)C,2.56337,1.31769,1.06093,3.1736,78.7,-0.2257,-0.0049,0.2208,1217.8784,0.158087,-419.192462,-419.183042,-419.182097,-419.227693,33.657,-1805.217263691,-1816.1923961011,-1826.86067661,-1677.453921255
gdb_50910,N=COC(C#N)C1CO1,2.08339,1.40996,0.9338,3.5849,68.22,-0.2823,-0.0051,0.2772,1214.4156,0.110991,-453.912664,-453.903872,-453.902928,-453.947194,30.396,-1493.650887574,-1501.465257151,-1509.762181149,-1391.9335612011
gdb_133253,Cn1nc(c(=O)nn1)F,3.1356,1.51022,1.02591,5.4607,63.14,-0.2532,-0.0792,0.174,1045.7366,0.076295,-510.045715,-510.038223,-510.037279,-510.078354,26.452,-1183.373414943,-1189.33663297,-1195.854568953,-1099.996921622
gdb_12735,CC1CC2OCC12C,2.54119,2.13157,1.75065,1.894,74.12,-0.237,0.075,0.312,900.6072,0.176743,-348.978599,-348.970527,-348.969583,-349.010915,30.928,-1872.07270006,-1884.7828948551,-1896.045426387,-1738.8525393601
gdb_59962,CC(C)CN(C)C(=O)N,2.74251,0.98913,0.85303,3.6086,83.28,-0.2281,0.0627,0.2908,1486.3365,0.204586,-421.654422,-421.643241,-421.642297,-421.691047,40.364,-2094.4160815031,-2107.8403815401,-2120.881273578,-1940.7855630691
gdb_21175,CNc1cc(n[nH]1)O,5.33778,1.35462,1.08971,3.2323,64.3,-0.1946,0.0442,0.2388,1039.5,0.120444,-395.993474,-395.985652,-395.984708,-396.025505,28.744,-1435.937002317,-1444.3594281151,-1452.656979622,-1335.041085225
gdb_11828,CC1CC2(CC2)C1O,3.09799,1.79407,1.45696,1.4267,74.75,-0.2485,0.0711,0.3195,960.7348,0.176725,-348.982056,-348.973741,-348.972797,-349.014463,32.231,-1874.2419986731,-1886.7997087811,-1898.062240313,-1741.078941292
gdb_77693,CC1C2(CC2)CC1(C)C,2.44295,1.29642,1.14287,0.1803,92.94,-0.2565,0.0813,0.3378,1275.6478,0.227387,-352.346149,-352.336109,-352.335165,-352.38025,39.644,-2334.8561949971,-2350.7754708181,-2365.002354866,-2167.143119585
gdb_133825,CC12C3C1C1=CC2C3=C1,4.10989,1.83963,1.69685,1.0427,81.7,-0.195,-0.0467,0.1483,848.5506,0.135983,-347.359915,-347.353493,-347.352549,-347.390122,27.206,-1717.355963547,-1728.4371449781,-1737.920060986,-1600.6832151771
gdb_99734,C(C(C(=O)N)C(=O)N)O,2.03551,1.50384,0.9137,3.127,65.8,-0.2462,0.015,0.2611,1226.8559,0.136062,-492.350361,-492.341026,-492.340082,-492.38513,34.54,-1631.2912216701,-1640.541331839,-1650.024247847,-1516.096884504
gdb_74227,C1CNCC(=O)C=C1N,2.20224,1.57071,0.99948,5.637,82.0,-0.2042,-0.0225,0.1817,1189.5715,0.162085,-419.230112,-419.22165,-419.220706,-419.263078,32.964,-1828.8429775411,-1840.419263573,-1851.088171591,-1699.65832722
gdb_4486,Cc1cc([nH]c1N)C,3.54441,1.66051,1.15389,0.9041,76.66,-0.1827,0.0561,0.2388,1056.6023,0.153985,-344.030871,-344.021793,-344.020849,-344.064632,32.488,-1744.341360583,-1754.6425483271,-1764.719087849,-1625.0387219941
gdb_127923,CN=C1NN=C(C)C=N1,5.08988,1.03731,0.87098,2.6713,85.02,-0.2083,-0.0715,0.1368,1328.3615,0.13644,-414.197167,-414.188375,-414.187431,-414.23124,31.386,-1647.637203611,-1657.228678676,-1666.711594684,-1532.157977359
gdb_13742,NC(=O)C1CC1C#N,3.21787,1.67511,1.36993,6.3442,63.18,-0.2639,0.0002,0.2641,913.4036,0.107458,-378.757932,-378.750055,-378.749111,-378.790634,28.256,-1437.079068697,-1444.579056265,-1452.283611767,-1343.597797949
gdb_55128,NC(=O)C1CC2CC12O,2.63765,1.44303,1.13065,3.4454,71.58,-0.2382,0.0284,0.2665,1109.8343,0.146874,-439.085856,-439.076864,-439.07592,-439.120029,33.694,-1750.591977732,-1760.9471312501,-1771.023043263,-1628.902294907
gdb_25313,c1coc(c1C#N)C=O,2.32249,1.60665,0.94968,4.097,72.3,-0.2747,-0.0954,0.1792,1110.239,0.078186,-435.537127,-435.529853,-435.528909,-435.569398,25.867,-1407.2874514131,-1413.389348929,-1419.907284912,-1324.5171317861
gdb_121100,CC1CC(CCO)CO1,4.85364,0.68872,0.63682,1.338,82.62,-0.2387,0.0763,0.315,1801.3718,0.205442,-425.434352,-425.424173,-425.423229,-425.470378,36.814,-2117.1952857121,-2131.2489772761,-2144.289869314,-1963.5490795531
gdb_49268,C1CC2(CC2)C(=C1)C=O,2.39036,1.67724,1.08826,3.2491,84.68,-0.2373,-0.0538,0.1835,1128.2262,0.159716,-385.909215,-385.901013,-385.900069,-385.942175,31.404,-1925.0281845701,-1936.7688779601,-1947.437785978,-1796.4559830331
gdb_86903,CC1CC(CC2CC2)C1,5.08965,0.66419,0.64989,0.1523,94.11,-0.2657,0.0898,0.3555,1874.5347,0.229124,-352.341464,-352.331674,-352.33073,-352.3769,37.316,-2331.916315332,-2347.9924684031,-2362.219352451,-2165.040964435
gdb_6612,CC1(O)CC2(CN2)C1,4.28425,1.42895,1.32521,2.1509,71.84,-0.2384,0.0703,0.3087,1001.0534,0.164499,-365.025982,-365.017797,-365.016853,-365.058221,31.984,-1753.2017876631,-1764.951893688,-1775.621429215,-1626.310682737
gdb_18096,C1CC2=C(C1)COC2,4.29993,1.80519,1.32776,1.9195,73.8,-0.2189,0.0309,0.2498,931.2384,0.15645,-347.819652,-347.812647,-347.811703,-347.851065,26.348,-1772.6746469511,-1784.2772883611,-1794.353827883,-1652.2588073961
gdb_29171,OC1=COC(=N)C(O)=N1,3.09837,1.4927,1.00738,2.1783,67.59,-0.2049,-0.057,0.148,1068.0156,0.089788,-489.909476,-489.902065,-489.901121,-489.941393,28.354,-1355.3171560331,-1362.220382542,-1369.33131453,-1265.075086743
gdb_52839,CC#CC1(C)OCC1C,2.30098,1.0974,0.9569,1.8405,87.71,-0.2414,0.0372,0.2786,1406.7471,0.179347,-387.058923,-387.048221,-387.047277,-387.096192,37.673,-2018.628682028,-2030.5777084061,-2042.432608434,-1879.389455
gdb_89989,CC1OC2(CCC2)C1C,2.91433,1.25543,1.08229,1.5353,85.37,-0.2342,0.0787,0.313,1256.4153,0.205221,-388.278552,-388.269229,-388.268285,-388.312844,35.964,-2156.105236275,-2170.696703052,-2183.73759509,-2001.626953182
gdb_16512,CC12CC=C3CN1C23,3.74501,2.47251,1.81039,0.9254,75.14,-0.2069,-0.0343,0.1726,768.9289,0.142395,-326.607693,-326.601068,-326.600124,-326.637834,26.908,-1627.740148239,-1638.6926903251,-1648.176233842,-1513.1595148751
gdb_127234,CN1C=C(C=N1)C1CN1,4.46739,0.99218,0.86383,3.3267,80.06,-0.2231,0.0159,0.2389,1349.8235,0.149838,-398.119316,-398.110805,-398.109861,-398.155092,30.257,-1747.389171796,-1758.0461571431,-1768.122069156,-1626.6012194041
gdb_19636,N#CC12C3C4C1N4C23,6.28586,1.74107,1.67406,3.377,62.63,-0.2434,-0.0038,0.2397,748.5763,0.084676,-340.268272,-340.262644,-340.2617,-340.297968,21.776,-1266.831484434,-1273.9662617641,-1280.484825256,-1185.090907076
gdb_127776,Cn1c2c(nn1)OCO2,3.44557,1.65711,1.13808,4.7145,64.38,-0.2075,0.0006,0.2082,997.5714,0.10219,-469.954356,-469.946968,-469.946023,-469.986655,26.332,-1371.208821458,-1379.015033418,-1386.718333902,-1274.468896473
gdb_62089,CC(COC=O)C(C)=O,4.21977,0.71213,0.66599,3.5856,73.8,-0.2576,-0.0269,0.2307,1682.6819,0.155319,-460.208644,-460.197956,-460.197012,-460.24628,35.927,-1839.5708714051,-1849.750322403,-1860.419230421,-1713.420854608
gdb_104782,CCC1(CC2CC12)OC,2.3307,1.40788,1.14321,1.001,85.25,-0.2449,0.0872,0.3321,1225.5756,0.204618,-388.253916,-388.244338,-388.243394,-388.287897,36.755,-2140.6459245511,-2155.0773765331,-2168.118268571,-1985.9724861591
gdb_12540,CC1CCCC=CC1,3.11523,1.72171,1.2012,0.2534,83.32,-0.2331,0.0239,0.257,1075.3231,0.202351,-313.091764,-313.083596,-313.082652,-313.12398,32.064,-2079.417988894,-2093.8456758221,-2106.294199364,-1933.0201391941
gdb_13023,CC1COC2CC12O,2.51284,2.47518,1.59263,2.3404,66.43,-0.2257,0.0664,0.2921,864.0145,0.153628,-384.923889,-384.91619,-384.915246,-384.955347,30.001,-1701.408449821,-1712.574972476,-1722.651511998,-1580.764824499
gdb_112694,CC1=CC(CO)CC1O,2.91657,1.00985,0.80963,2.0266,81.77,-0.2352,0.0229,0.258,1451.6966,0.181664,-424.237611,-424.227736,-424.226792,-424.27261,36.476,-1994.0811574571,-2006.5485062691,-2018.403406297,-1853.161461327
gdb_59716,CC(O)C1CCN2CC12,3.03652,1.20205,0.96765,2.1575,80.98,-0.2262,0.0688,0.2951,1283.8605,0.195111,-404.332498,-404.323556,-404.322612,-404.365992,34.831,-2041.3526654451,-2055.294032898,-2067.741928931,-1892.751004137
gdb_24361,c1[nH]c2c(n1)CCC=C2,3.59147,1.58817,1.13094,3.0745,82.79,-0.1887,-0.0109,0.1777,1041.4124,0.140469,-380.932203,-380.925398,-380.924454,-380.963223,27.49,-1778.920871537,-1789.760462003,-1799.243378011,-1662.1420741461
gdb_38684,C1C2CC3OC(C=C3)C12,2.67641,2.0022,1.72426,1.4056,76.94,-0.2386,0.0114,0.25,891.1122,0.163208,-385.878889,-385.872447,-385.871503,-385.90924,27.84,-1905.9983466361,-1918.8434558661,-1929.512363884,-1775.7889741181
gdb_50107,O=CC1CC1OCC#N,2.02962,1.49707,0.94283,5.8226,70.24,-0.2476,-0.0217,0.2259,1206.4499,0.122099,-437.871619,-437.862627,-437.861683,-437.906629,31.372,-1616.4989520131,-1625.077000043,-1633.9669200461,-1508.705455993
gdb_69624,CC12OC1C1(NC21)C#N,3.80151,1.18783,1.15097,3.7027,71.72,-0.2475,-0.0057,0.2418,1094.9662,0.11128,-416.722383,-416.714649,-416.713705,-416.754504,29.519,-1510.923700308,-1519.402601916,-1527.699525914,-1407.9507284261
gdb_73511,CC12CCC=C1C1OC21,3.02671,1.6642,1.33016,1.91,80.91,-0.2233,0.0073,0.2306,1007.4864,0.159705,-385.838556,-385.831071,-385.830126,-385.869921,30.635,-1880.689026139,-1892.8796434821,-1903.547923991,-1751.1159477471
gdb_21987,c1c(non1)N(=O)=O,5.65943,1.70111,1.30796,2.0828,48.13,-0.3254,-0.1226,0.2028,800.8618,0.048319,-466.511716,-466.505862,-466.504918,-466.542569,19.982,-861.305675711,-865.6304677389,-870.3700432159,-799.271390989
gdb_91177,OC1CC2N=CN3C1C23,2.6192,1.97795,1.90774,1.9468,69.32,-0.2444,-0.014,0.2304,839.2083,0.139462,-417.986896,-417.980371,-417.979427,-418.01751,26.975,-1676.565368511,-1687.580033988,-1697.062949996,-1559.2757787941
gdb_58684,CN(C)C1(CC1O)C=O,2.04526,1.50045,1.2235,1.6354,76.92,-0.2202,-0.0228,0.1974,1143.0932,0.168366,-440.261024,-440.251258,-440.250313,-440.29507,36.429,-1860.1688543301,-1871.8154213701,-1883.076697884,-1725.02851609
gdb_29499,c1c(c2c(o1)nco2)N,3.42462,1.70998,1.14224,3.238,66.31,-0.2021,-0.0124,0.1897,967.9475,0.09218,-452.75796,-452.751316,-452.750372,-452.788914,25.677,-1396.9153551521,-1404.300508573,-1411.411440561,-1306.325018367
gdb_73519,OC12CCN=C1N1CC21,3.05804,1.78785,1.3841,2.9874,72.99,-0.2272,-0.0068,0.2204,945.6014,0.137022,-417.939166,-417.931863,-417.930919,-417.970435,29.299,-1646.614363941,-1657.140827416,-1666.623743424,-1529.735792619
gdb_86912,OC1CC(CC2CO2)C1,4.27632,0.76857,0.70562,2.7258,79.48,-0.2525,0.0772,0.3298,1624.4433,0.181718,-424.188543,-424.179294,-424.17835,-424.22353,34.357,-1963.2905458451,-1976.1507152911,-1988.005615319,-1822.3633196071
gdb_129075,N=C1C=NNC=NC1=N,2.54913,1.81741,1.17712,5.0819,76.46,-0.2457,-0.0715,0.1742,995.8197,0.103708,-429.023718,-429.016362,-429.015417,-429.056197,27.212,-1390.53484364,-1398.361135888,-1406.064436372,-1293.803703781
gdb_72260,CC12CC3CCC1OC23,2.69935,1.81081,1.59465,1.5779,80.44,-0.2302,0.0829,0.3131,971.3328,0.185178,-387.075998,-387.068755,-387.06781,-387.107016,30.597,-2029.3433982031,-2043.4629782121,-2055.317250731,-1886.1816124161
gdb_118148,CCCC(O)C1CCC1,3.45904,0.74521,0.64566,1.3804,89.84,-0.2546,0.0719,0.3265,1845.1077,0.228029,-389.488418,-389.477719,-389.476775,-389.524816,39.319,-2287.4554201551,-2302.960540036,-2317.187424084,-2120.927709244
gdb_22235,CC(O)C(CCO)=NO,2.11428,1.05985,0.83402,0.9433,74.3,-0.2495,-0.0045,0.245,1441.8266,0.167983,-477.370106,-477.359363,-477.358419,-477.406397,38.673,-1791.9429383051,-1802.9758015431,-1814.237705566,-1657.9553340981
gdb_96601,OC1CCCOCOC1,2.22404,1.49809,1.03218,1.1756,74.39,-0.2472,0.0787,0.3259,1202.4064,0.184075,-461.34947,-461.340827,-461.339883,-461.382442,33.681,-1927.5978339251,-1940.837646316,-1952.692546344,-1785.15015338
gdb_55058,NC(=O)C1NC1CC#N,4.27971,0.85914,0.78228,7.5833,71.3,-0.2616,0.0,0.2616,1414.857,0.124356,-434.085816,-434.076679,-434.075735,-434.120728,32.383,-1590.034387447,-1598.5208191631,-1607.410739166,-1481.819205379
gdb_127564,Cn1c(cc(=O)cn1)O,3.26819,1.4076,0.98998,5.4078,73.37,-0.2222,-0.0338,0.1884,1120.3147,0.113341,-453.973948,-453.965972,-453.965028,-454.006586,29.573,-1532.10714913,-1540.433566051,-1548.730490049,-1429.202575729
gdb_71940,CC12CCC3CC(O1)C23,2.6643,1.91188,1.43031,1.6388,80.69,-0.2371,0.076,0.3131,997.0365,0.184394,-387.084426,-387.076816,-387.075872,-387.116569,30.967,-2034.6320440551,-2048.5213282611,-2060.376228289,-1892.1762058931
gdb_78943,CN1C2C3C4C2C1C34C,2.65212,1.96855,1.5062,0.9779,81.56,-0.2144,0.087,0.3014,964.7512,0.171578,-365.929028,-365.9215,-365.920556,-365.960468,30.782,-1925.190081892,-1938.242269092,-1949.504173115,-1788.926502542
gdb_4586,c1cc(ncc1N)O,5.76514,1.53527,1.21404,2.4664,68.55,-0.1966,-0.0169,0.1797,928.7366,0.109958,-378.789702,-378.782992,-378.782048,-378.820241,26.277,-1457.015029627,-1465.247320198,-1472.9518757,-1362.176456912
gdb_44269,O=C1OC2C1COC2=O,3.36246,1.49957,1.20683,4.4483,57.63,-0.2866,-0.0318,0.2548,965.7657,0.090592,-493.755226,-493.748467,-493.747523,-493.787021,24.672,-1419.3990026221,-1426.711992508,-1433.822924496,-1329.4405674001
gdb_78192,CC1C2C(O)C2C1C#N,2.17082,1.6503,1.44015,4.0516,75.19,-0.2702,0.024,0.2942,1020.1816,0.147657,-401.931349,-401.922791,-401.921847,-401.964196,32.466,-1790.3132974321,-1800.9414173651,-1811.017329378,-1668.047561345
gdb_37095,C1NC11C2CC2C11CO1,2.12483,2.11484,1.32577,2.3731,76.03,-0.243,0.0721,0.3151,999.923,0.147944,-401.860745,-401.853256,-401.852312,-401.892477,29.947,-1746.008651996,-1757.30757905,-1767.383491063,-1623.043243374
gdb_28461,Cc1cnc(c(n1)O)N,3.16312,1.42011,0.98675,1.3148,78.61,-0.2034,-0.0241,0.1792,1156.2773,0.12575,-434.143285,-434.135114,-434.134169,-434.175788,31.337,-1626.096702168,-1635.189307578,-1644.078600072,-1516.369850919
gdb_53831,C1CC1CC(=O)C(=N)N,3.8724,0.85362,0.75013,1.8511,78.09,-0.247,-0.0501,0.1969,1536.2027,0.15849,-419.221852,-419.212289,-419.211345,-419.257535,35.008,-1823.659753201,-1834.545151824,-1845.214059842,-1696.180044833
gdb_73006,CC12CCC1C21COC1,2.68169,1.45523,1.17099,2.1132,82.48,-0.239,0.0722,0.3112,1142.6977,0.182585,-387.03947,-387.030924,-387.02998,-387.072494,32.817,-2006.4217494511,-2019.7236852331,-2031.578585261,-1864.5187467181
gdb_13068,CC#CC1OCC1=O,4.18041,1.15847,0.98259,1.2335,68.37,-0.2446,-0.036,0.2086,1179.8781,0.104385,-382.504296,-382.495915,-382.494971,-382.539098,28.034,-1438.7953058121,-1445.9796563531,-1453.684211855,-1346.9919941301
gdb_119100,CC#CC1(CC1)CCO,1.82477,1.02158,0.7146,1.4633,88.74,-0.2273,0.0588,0.2861,1649.9017,0.179998,-387.051903,-387.040994,-387.04005,-387.089894,38.148,-2014.223568848,-2026.0427008631,-2037.897600891,-1875.4374033181
gdb_41523,C1CC=C2CCC=C2C1,3.26174,1.41944,1.03909,0.1563,94.31,-0.1979,-0.0018,0.1961,1193.4596,0.186196,-350.003775,-349.996113,-349.995169,-350.035978,30.832,-2120.6986684591,-2134.5559497061,-2146.410849734,-1978.5365045091
gdb_28751,c1cc([nH]c1NC=O)O,3.41479,1.1938,0.88456,2.8058,74.08,-0.1731,0.0055,0.1786,1221.944,0.113696,-454.00333,-453.995166,-453.994222,-454.036216,30.49,-1550.5446185681,-1558.7530637971,-1567.049987795,-1447.795667399
gdb_132892,FC1=COC(=N)C(F)=C1,3.0519,1.36456,0.94295,2.4386,63.41,-0.2213,-0.0592,0.1621,1083.4205,0.076241,-521.885804,-521.878806,-521.877861,-521.917517,26.487,-1295.9472745251,-1302.2217370161,-1308.73904549,-1212.745228706
gdb_64202,CC1(O)CCC11CCO1,2.44783,1.49064,1.37441,2.4374,78.29,-0.2309,0.0672,0.2981,1090.8924,0.180828,-424.198803,-424.189584,-424.18864,-424.232538,35.368,-1969.7287881851,-1982.6077829011,-1994.462682929,-1828.0159206791
gdb_119087,CCC1(COC1)OCC,1.93682,1.28739,0.9203,1.2327,82.11,-0.2469,0.0735,0.3204,1408.8365,0.20362,-425.402215,-425.391769,-425.390825,-425.438641,37.595,-2097.0290289791,-2110.9151756401,-2123.956067678,-1943.63382642
gdb_88358,CN1CC1C(C#C)C#N,2.15067,1.36523,0.91636,3.5054,79.15,-0.2469,0.0106,0.2575,1264.8256,0.133703,-380.804736,-380.795285,-380.794341,-380.83949,33.919,-1698.934181834,-1708.113383486,-1717.596299494,-1584.498503049
gdb_127734,Cc1c(nnn1C)CO,2.98223,1.28294,0.94728,4.0087,75.34,-0.2398,0.0034,0.2432,1237.649,0.147622,-435.271624,-435.262246,-435.261302,-435.306161,33.038,-1706.287959805,-1716.40026734,-1726.476179353,-1584.46650009
gdb_59713,CC(O)C1CCC2CN12,2.93685,1.25274,1.16567,0.7981,80.91,-0.2303,0.0783,0.3085,1193.4166,0.195533,-404.335197,-404.326408,-404.325464,-404.368414,34.616,-2043.0463122361,-2057.0836885661,-2069.531584599,-1894.270830935
gdb_82264,NC1C2OC2C=C1C#N,3.21969,1.40491,1.08228,3.2101,72.79,-0.2544,-0.0649,0.1895,1065.4361,0.114172,-416.799128,-416.791531,-416.790586,-416.8313,28.752,-1559.081878513,-1567.646748854,-1575.943045343,-1456.14090959
gdb_61131,NC(CC#N)C#CC#C,6.01661,0.60332,0.55982,3.0109,88.96,-0.2574,-0.0315,0.2259,1845.6971,0.110891,-379.621093,-379.611467,-379.610522,-379.656205,34.16,-1584.039166461,-1591.33144855,-1599.627745039,-1483.19909767
gdb_73256,CC12COC1COC=N2,2.48519,1.7909,1.44542,1.7231,72.21,-0.2502,0.0197,0.2699,977.1996,0.148929,-439.08136,-439.073661,-439.072716,-439.113463,29.584,-1747.7706972681,-1758.937219923,-1769.012504427,-1624.7820708131
gdb_40893,C1CC2(O1)C1OC=NC21,4.02967,1.33017,1.31222,1.6091,67.81,-0.2203,0.0104,0.2307,1000.1357,0.125519,-437.846789,-437.83979,-437.838846,-437.878581,26.713,-1600.9179035431,-1610.74657701,-1619.636497013,-1491.105083561
gdb_15457,C#CC1=CCCC1=O,3.71903,1.78423,1.22384,3.4682,74.11,-0.2421,-0.0551,0.187,937.8158,0.106621,-345.414052,-345.406756,-345.405812,-345.445841,26.936,-1518.8422363791,-1526.708061694,-1534.412617196,-1425.404263752
gdb_70536,CC12CC(=O)OCC1N2,2.83231,1.49678,1.14907,3.6325,71.71,-0.2584,0.0047,0.263,1087.4894,0.148572,-439.108314,-439.100267,-439.099323,-439.140862,30.786,-1764.6845748541,-1775.632724377,-1785.7086363901,-1641.9751899041
gdb_113407,OCC1CC11C2CC1O2,3.00018,1.30383,1.05948,2.621,76.26,-0.2306,0.0641,0.2948,1165.5808,0.15852,-422.921029,-422.912771,-422.911827,-422.954058,31.87,-1795.765723133,-1807.4706485101,-1818.139556528,-1666.980796045
gdb_115198,OCC1CNC(=O)C=C1,3.16536,1.10994,0.98608,2.7129,74.49,-0.2437,-0.0401,0.2036,1232.3236,0.149565,-439.123771,-439.115299,-439.114355,-439.157189,31.746,-1774.383981467,-1785.0654396651,-1795.141351678,-1652.2205293471
gdb_43710,O=C1CC2(O1)C1CC2C1,4.64468,1.22235,1.10111,4.2155,72.86,-0.2725,0.0125,0.285,1097.5976,0.137126,-421.805953,-421.799071,-421.798127,-421.837296,27.693,-1723.897117363,-1734.688389636,-1744.171305644,-1607.425171873
gdb_81894,CC1C2OC2(C=O)C1C,3.11976,1.23362,1.038,3.9191,77.37,-0.2546,-0.0396,0.215,1206.5133,0.156599,-423.002013,-422.992836,-422.991892,-423.035865,33.714,-1846.583911989,-1857.712156595,-1868.381064613,-1718.315424808
gdb_76919,CC1C(N2CC2)C1(C)C,2.27079,1.23848,1.04166,0.9575,91.38,-0.2284,0.087,0.3154,1339.7445,0.215421,-368.376558,-368.366142,-368.365198,-368.411572,39.09,-2205.333944834,-2220.1280970181,-2233.761985061,-2044.571159106
gdb_124465,CC(C)([NH3+])C1=N[N-]N=N1,3.21998,1.25322,1.12134,6.1519,72.51,-0.2701,-0.0037,0.2664,1143.4225,0.148388,-431.43725,-431.428455,-431.427511,-431.470657,32.898,-1649.3446556,-1659.8221733731,-1669.898085386,-1526.4539205491
gdb_38167,C1C2N=COC3CCC123,2.62246,2.00642,1.37189,2.1579,76.09,-0.2308,0.0242,0.2551,957.0733,0.150308,-401.935731,-401.92877,-401.927825,-401.96701,28.129,-1793.06304187,-1804.693293676,-1814.76857818,-1669.813371671
gdb_37484,C1COC2C3OC3C2O1,2.91724,1.82562,1.48402,1.501,66.78,-0.2351,0.0783,0.3133,914.7001,0.137429,-458.903776,-458.896927,-458.895982,-458.935072,27.091,-1648.6060775071,-1659.417430068,-1668.899718567,-1531.8486154221
gdb_11934,OC12CC1(CC2)C#N,3.2788,1.8279,1.48849,4.2714,67.68,-0.2448,0.0189,0.2637,871.2253,0.118902,-362.648614,-362.641226,-362.640282,-362.680096,27.805,-1517.0852111791,-1525.7812309011,-1534.078782408,-1416.461005484
gdb_49509,O=CC1C2CN1CC2=O,3.71614,1.24676,1.12861,1.7487,68.87,-0.2318,-0.045,0.1868,1074.8471,0.124618,-437.862612,-437.855254,-437.85431,-437.894959,27.801,-1610.8469784501,-1620.4503761861,-1629.340296189,-1501.382425963
gdb_38813,C1C2OC2C2N=COC12,3.10885,1.92425,1.55419,2.9322,66.5,-0.2458,0.0223,0.2681,865.4616,0.1275,-437.89107,-437.884775,-437.88383,-437.92181,25.158,-1628.7046295721,-1638.975069375,-1647.864361869,-1518.231670122
gdb_1336,CC1(O)CC1CO,5.01227,1.58609,1.45072,1.9707,61.14,-0.249,0.0726,0.3217,887.373,0.146199,-346.831139,-346.822854,-346.82191,-346.863303,30.342,-1547.0550410191,-1556.964663147,-1566.448834173,-1435.981555456
gdb_33834,N#CC12CC1C1(CC1)C2,4.19671,1.08685,1.00071,4.4159,82.87,-0.2633,0.0196,0.283,1215.4736,0.148364,-364.787362,-364.779513,-364.778569,-364.819671,30.807,-1836.636011812,-1847.7096631351,-1857.785575148,-1714.2886995551
gdb_111527,COC1C2CC3(CC3)C12,3.2012,1.23186,1.11249,1.1688,83.45,-0.2381,0.0908,0.329,1209.5477,0.182037,-387.029807,-387.02113,-387.020186,-387.063167,33.462,-2000.3581299841,-2013.5778620871,-2025.432762115,-1858.6659702751
gdb_82929,CC12C(O)C1CC1CC21,2.12522,1.76992,1.4845,1.4276,81.31,-0.2306,0.0732,0.3039,1044.1163,0.183455,-387.065821,-387.057509,-387.056565,-387.097972,33.648,-2022.9572391101,-2036.406011998,-2048.260912026,-1880.50642102
gdb_109930,CCC1C(O)CC1(C)O,2.09136,1.32902,1.07178,1.9373,81.9,-0.2468,0.0705,0.3174,1285.7444,0.203314,-425.422172,-425.411702,-425.410758,-425.457008,39.864,-2109.5522260921,-2123.423312537,-2136.464204575,-1955.159284223
gdb_64019,CC1(O)CC=CC1(C)O,1.92068,1.83999,1.4902,2.0128,79.1,-0.2429,0.0112,0.2542,1050.6276,0.179794,-424.233682,-424.223948,-424.223003,-424.266993,38.266,-1991.6156745961,-2004.1715021771,-2016.025774696,-1849.636743274
gdb_39166,C1CC23OC2CCC3=C1,3.10426,1.68864,1.25124,1.8455,81.51,-0.2286,0.0185,0.2471,1031.9918,0.161703,-385.901139,-385.893918,-385.892974,-385.932805,29.1,-1919.9604218861,-1932.316701605,-1942.985609623,-1790.576223703
gdb_205,c1c[nH]cc1N,8.86789,3.46013,2.49766,1.8044,51.67,-0.1741,0.0558,0.2299,500.1351,0.098959,-265.43852,-265.432959,-265.432015,-265.467025,20.983,-1181.017118648,-1188.192684063,-1194.712502573,-1103.412453109
gdb_54139,CC(=O)C1(C)CC1(C)O,2.31571,1.3963,1.1183,1.7641,79.98,-0.2394,-0.0129,0.2265,1204.0029,0.178287,-424.242213,-424.231666,-424.230722,-424.277136,39.317,-1996.9689538751,-2009.0146166391,-2020.869516667,-1856.001567061
gdb_113133,OCC1CC1(C#C)C#C,2.14229,1.30484,1.09417,1.4208,81.78,-0.2429,0.0205,0.2635,1198.7475,0.132607,-384.600447,-384.590886,-384.589942,-384.634682,35.822,-1731.616105572,-1740.7269087431,-1750.209824751,-1617.2149397821
gdb_97620,C(C#CC(C=O)C=O)O,2.96507,0.70104,0.59778,2.385,72.83,-0.2564,-0.0504,0.2059,1772.6744,0.107949,-457.731466,-457.721176,-457.720232,-457.769841,33.31,-1540.8226216311,-1547.697610235,-1555.994534233,-1441.878257529
gdb_36760,C#CCNCC#CC#N,6.45731,0.51761,0.49618,5.173,86.49,-0.2596,-0.0465,0.2131,2071.4407,0.111206,-379.604279,-379.594773,-379.593829,-379.639946,32.897,-1573.4882301351,-1580.855813304,-1589.152737302,-1472.996428839
gdb_8607,CC(C#N)(C#N)C#N,2.12076,2.12017,1.51329,3.6516,59.59,-0.3695,-0.0412,0.3282,866.7305,0.070795,-356.456071,-356.448082,-356.447138,-356.488437,27.221,-1236.072875781,-1240.836924109,-1246.762491596,-1162.38512142
gdb_130440,[NH3+]CC1=N[N-]N=NC1=N,2.71164,1.54427,0.99519,7.0865,75.01,-0.22,-0.0773,0.1427,1118.9831,0.114078,-446.23218,-446.224109,-446.223165,-446.266023,29.01,-1372.39983354,-1380.665382088,-1388.962306086,-1269.5310281521
gdb_70133,CC12NC1C=CNC2=O,2.39972,1.99225,1.24814,2.8376,74.66,-0.2153,-0.008,0.2072,1001.1748,0.138004,-418.035521,-418.027823,-418.026879,-418.067383,30.302,-1707.0779936361,-1717.3565910561,-1726.839507064,-1590.571535151
gdb_16339,CCC12NC1CC2O,3.09026,1.82644,1.43902,2.6208,71.08,-0.2318,0.0702,0.302,950.6943,0.165805,-365.024247,-365.016157,-365.015212,-365.056631,30.878,-1752.113059548,-1763.9227789281,-1774.591686946,-1625.312943427
gdb_74055,CC1(CC(=CC1=O)N)C,2.5319,1.36341,1.1023,5.75,84.27,-0.2142,-0.0087,0.2055,1190.1025,0.170515,-403.210113,-403.200671,-403.199727,-403.244005,36.172,-1964.897596394,-1976.7481038591,-1988.010007882,-1829.9166454401
gdb_17665,OC1(COC1)C1CN1,4.06682,1.50807,1.44845,2.1738,63.82,-0.243,0.0527,0.2958,925.8513,0.142151,-400.93915,-400.931363,-400.930419,-400.971542,28.771,-1562.380693326,-1572.602814936,-1582.086358453,-1448.700535377
gdb_72681,OC12CCC1(CC2)C#N,2.28628,1.48855,1.46184,4.0221,76.49,-0.2586,0.0167,0.2753,1035.9445,0.147944,-401.945083,-401.936791,-401.935847,-401.977974,31.901,-1798.9315060381,-1809.7265433651,-1819.802455378,-1676.6933803471
gdb_6795,CC(C)COCCO,4.48233,0.86597,0.76102,2.1833,76.02,-0.2605,0.0746,0.3351,1548.6626,0.198009,-387.337527,-387.327184,-387.32624,-387.373646,36.43,-1960.2847777351,-1973.34637757,-1985.794901112,-1815.8240483181
gdb_65771,OC1(CC=O)CCC=C1,3.21732,1.1597,1.10461,2.8473,76.77,-0.2465,-0.035,0.2114,1185.5285,0.158244,-423.050015,-423.04128,-423.040336,-423.083932,32.879,-1876.705599007,-1888.111202591,-1898.780110609,-1748.4778999111
gdb_55551,C1CC1C(=N)NC(=O)N,3.95494,0.90867,0.77341,4.0768,75.5,-0.2471,0.0021,0.2492,1454.0609,0.148692,-435.311553,-435.3024,-435.301456,-435.34663,33.571,-1731.343766666,-1741.597263726,-1751.673175739,-1609.861161811
gdb_37544,C1C2C3C1C21OC=NC31,4.08226,1.76066,1.51643,1.6724,71.82,-0.2507,0.007,0.2576,868.4954,0.126481,-400.640998,-400.635139,-400.634195,-400.670926,24.815,-1608.4580516871,-1619.002712923,-1627.892632926,-1497.7315786011
gdb_31458,CNc1cc(co1)C#C,6.61163,0.86195,0.77516,2.1749,83.75,-0.1869,0.0033,0.1902,1433.0925,0.123648,-400.738471,-400.729685,-400.728741,-400.772306,32.269,-1669.623236444,-1678.3311788371,-1687.22109884,-1561.3484410211
gdb_54523,CC(=O)C12CN1CCC2,3.05747,1.35946,1.10131,2.6703,79.13,-0.2339,-0.014,0.2198,1162.0792,0.171362,-403.160296,-403.151725,-403.150781,-403.193658,32.747,-1933.6369805411,-1946.034048345,-1957.295952368,-1798.3234498171
gdb_109816,CCC1C(O)C1CC#C,3.49329,0.90968,0.85111,1.1402,84.85,-0.2524,0.0505,0.3029,1460.9446,0.180288,-387.041397,-387.031148,-387.030203,-387.077081,37.82,-2007.6309592941,-2019.864247249,-2031.718519768,-1867.3971305011
gdb_115451,CCC1OCC(O1)C=O,3.27947,1.03956,0.91875,2.2179,72.54,-0.2508,-0.0312,0.2196,1338.4249,0.15766,-460.173874,-460.164575,-460.163631,-460.2092,32.573,-1817.7523834751,-1828.8034444741,-1839.4723524921,-1690.1528208881
gdb_3934,c1c(nncn1)O,6.15082,2.90846,1.97471,1.6498,50.52,-0.2466,-0.0757,0.1709,579.1534,0.069053,-355.508183,-355.503143,-355.502198,-355.536937,18.619,-1035.945822974,-1041.670587581,-1047.003159063,-968.862600838
gdb_63640,CC1(CN1C2COC2)C,3.29986,0.98555,0.93073,2.7686,83.19,-0.2298,0.073,0.3027,1388.0904,0.192587,-404.298669,-404.288978,-404.288033,-404.333791,35.74,-2020.1246634841,-2033.596026696,-2046.04329522,-1872.5445868281
gdb_99962,CC(C)(CO)C(C)(C)O,2.22049,1.18047,1.152,2.5705,84.39,-0.2607,0.0636,0.3243,1297.5653,0.224661,-426.626669,-426.614802,-426.613858,-426.662591,45.013,-2237.5333141511,-2252.304876011,-2266.531760059,-2070.450885284
gdb_131730,OCC1=NNC(=N)N=C1,4.96988,1.03895,0.86393,4.3617,74.6,-0.2189,-0.0733,0.1456,1263.917,0.11387,-450.117009,-450.108815,-450.107871,-450.151188,29.317,-1461.00410434,-1469.19309679,-1477.490020788,-1358.706332142
gdb_102579,COC(CO)C1CC1O,2.17713,1.34061,0.97534,2.2042,74.74,-0.226,0.0587,0.2848,1278.3023,0.180596,-461.321597,-461.311397,-461.310452,-461.357325,37.172,-1910.1072755681,-1922.370056446,-1934.224328965,-1769.389009827
gdb_50461,N=C1CCC(CO1)C=O,4.10994,1.01146,0.86261,2.2841,74.37,-0.2634,-0.039,0.2244,1304.3398,0.148283,-439.112879,-439.104493,-439.103549,-439.146571,30.763,-1767.5491534391,-1778.284577411,-1788.360489424,-1645.557638785
gdb_51750,O=CCC1CCC1C#C,2.63037,1.05566,0.83414,2.4208,82.68,-0.2491,-0.0227,0.2265,1385.8507,0.157109,-385.855423,-385.846028,-385.845084,-385.890764,34.031,-1891.273220442,-1902.2652955951,-1912.934203613,-1764.1951178341
gdb_50207,O=CC1CC2C3CC1C23,3.77511,1.26126,1.13532,3.0765,78.58,-0.2429,-0.019,0.2238,1107.9367,0.161137,-385.879377,-385.872083,-385.871138,-385.91153,28.974,-1906.304571028,-1918.61504259,-1929.283323099,-1777.225969728
gdb_99244,COC(=O)COC(=O)N,4.25642,0.84932,0.83702,1.6643,62.17,-0.2698,0.0131,0.2829,1416.8953,0.122568,-512.231687,-512.221887,-512.220942,-512.267974,33.237,-1569.0931570991,-1577.1629228391,-1586.0522153331,-1461.5889427281
gdb_465,OC1CCC=C1,6.1547,3.46524,2.63178,1.7344,54.16,-0.2491,0.0142,0.2633,528.2233,0.121083,-270.441145,-270.435384,-270.43444,-270.470414,21.367,-1343.196819698,-1352.02461631,-1359.73042683,-1253.060799429
gdb_67330,CC12C3NC1C3N2C=O,3.19841,1.44344,1.15562,2.9527,74.58,-0.2349,0.0162,0.2511,1065.4927,0.135589,-417.917174,-417.909485,-417.908541,-417.949413,29.419,-1632.814186013,-1643.0984310141,-1652.581347022,-1516.544298421
gdb_104168,CCC1(C)CC(O)CO1,2.49316,1.25545,1.12537,1.3768,80.94,-0.2455,0.0684,0.3139,1250.8632,0.205037,-425.442416,-425.43264,-425.431696,-425.476826,37.624,-2122.2555182881,-2136.5620959791,-2149.602988017,-1967.5952575851
gdb_1802,CC1(CC1)C(=O)N,3.85514,2.60329,1.78925,3.4827,61.08,-0.2424,0.0348,0.2772,734.9678,0.136146,-325.808092,-325.80023,-325.799286,-325.840103,28.607,-1520.664522515,-1529.9510282061,-1538.842203227,-1416.1284257141
gdb_87560,CC1CC11C(O)C2CN12,2.50209,1.56973,1.27488,1.9257,79.36,-0.2358,0.0605,0.2963,1085.9463,0.170215,-403.083383,-403.074661,-403.073717,-403.116305,33.844,-1885.3733808241,-1897.6756947691,-1908.937598792,-1749.7837461401
gdb_34400,C#CC12COC1COC2,2.41246,1.67675,1.26295,1.0933,73.73,-0.254,0.0319,0.2859,1029.9186,0.136098,-421.768044,-421.760201,-421.759257,-421.800574,29.848,-1700.108878682,-1710.297114806,-1719.780030814,-1584.381786375
gdb_29727,Cc1cnc(n1C)C#C,3.37742,1.32743,0.96442,4.1107,87.72,-0.2079,-0.0101,0.1978,1196.0208,0.135443,-380.887208,-380.87816,-380.877216,-380.920975,32.786,-1750.686104082,-1760.118191861,-1769.601107869,-1635.631073914
gdb_72585,CC12CCC1(O)C(=N)N2,2.25855,1.60029,1.46027,2.9721,77.67,-0.2326,0.0275,0.2601,1040.5066,0.158624,-419.194389,-419.185433,-419.184489,-419.227503,34.368,-1806.4264735341,-1817.6927701201,-1828.361678138,-1677.3346945451
gdb_98623,CNC(=O)C1C2COC12,2.97412,1.30483,1.05813,3.0021,72.94,-0.2341,0.0302,0.2643,1169.2977,0.148031,-439.067251,-439.058679,-439.057735,-439.101257,31.155,-1738.917172787,-1749.535880085,-1759.611792098,-1617.122695959
gdb_16385,CC1N2CC(C2)C1=O,2.97386,2.44799,1.73671,1.8568,67.48,-0.217,-0.012,0.2049,804.2642,0.143913,-363.844112,-363.837337,-363.836393,-363.874851,26.573,-1639.419345747,-1650.277133974,-1659.760677491,-1524.957939093
gdb_9006,CC#CCC(=O)C#N,8.32573,0.83092,0.7626,3.8399,69.23,-0.2685,-0.0882,0.1803,1404.8868,0.092207,-361.456944,-361.447877,-361.446933,-361.492872,29.192,-1397.1531810631,-1403.0185076861,-1410.130067183,-1312.689842154
gdb_129096,N=C1C=NON=C1C=O,2.80605,1.56195,1.00342,4.3444,67.32,-0.2666,-0.1049,0.1617,1058.9105,0.076254,-468.726049,-468.718605,-468.71766,-468.758931,26.36,-1228.286744109,-1234.280710077,-1240.798018551,-1145.283618643
gdb_92725,CC1=CCC(O)C2OC12,3.2692,1.303,1.03676,1.6887,76.9,-0.2357,0.0026,0.2382,1181.6645,0.159394,-423.023807,-423.015393,-423.014449,-423.056555,32.585,-1860.259843135,-1871.8668771081,-1882.5357851261,-1731.2985860181
gdb_126964,CCNc1[nH]c(=O)on1,6.58212,0.79841,0.72001,6.6684,68.42,-0.2326,0.0272,0.2599,1522.5411,0.124629,-471.228132,-471.219489,-471.218544,-471.262092,31.039,-1542.6631055281,-1551.458899181,-1560.348191675,-1433.59451122
gdb_37578,C1C2C3C2C2C4C1C4C32,2.84418,2.4052,1.83771,0.0785,79.88,-0.2225,0.0843,0.3069,828.5302,0.164069,-348.697269,-348.691639,-348.690695,-348.726736,25.84,-1928.706014819,-1942.0612888661,-1952.730196884,-1798.1979480171
gdb_49425,O=CC1C2C3OC1OC23,3.83919,1.362,1.34752,2.7777,63.54,-0.2519,-0.0293,0.2226,960.5224,0.113796,-457.74976,-457.743286,-457.742342,-457.781123,25.248,-1552.3022712771,-1561.571834225,-1569.868758223,-1448.9578140671
gdb_21110,CN1N=NC=CC1=N,3.48607,2.42749,1.44384,1.7415,68.83,-0.2313,-0.0691,0.1622,814.0941,0.109048,-374.883417,-374.876713,-374.875768,-374.914211,25.106,-1354.946925723,-1363.182353839,-1370.886281832,-1259.908177637
gdb_49443,O=CN1C2C3OCC1C23,3.20009,1.69977,1.4705,4.0069,68.52,-0.228,0.0164,0.2444,907.8364,0.12612,-437.859259,-437.852614,-437.85167,-437.890409,26.183,-1608.742940773,-1618.793752426,-1627.683672429,-1498.527260013
gdb_109725,CCN1C(C)C1C#CC,1.91695,1.14777,0.86447,1.6286,92.8,-0.2126,0.0432,0.2558,1496.747,0.191412,-367.167585,-367.156514,-367.15557,-367.205151,38.822,-2074.544126491,-2087.1501547921,-2099.598050825,-1928.753705503
gdb_35816,N#CC1CNC2COC12,3.04367,1.46655,1.15267,5.4695,71.96,-0.2507,0.0323,0.2831,1056.3128,0.139018,-418.000493,-417.993086,-417.992142,-418.032671,28.245,-1685.097608384,-1695.558810923,-1705.041726931,-1568.789442743
gdb_18715,CC1CCCC2CC12,2.91123,2.04888,1.39814,0.207,80.88,-0.2596,0.081,0.3406,980.1638,0.203198,-313.082339,-313.074683,-313.073739,-313.113787,31.029,-2073.503716569,-2088.2526881051,-2100.701211647,-1926.623939957
gdb_17499,CC12NC1C1CC21O,3.01825,2.43438,1.66093,1.1485,67.84,-0.2037,0.0735,0.2772,818.3022,0.141248,-363.773619,-363.766199,-363.765255,-363.804584,29.61,-1595.18435381,-1605.637398732,-1615.120942249,-1480.86476419
gdb_89972,CN1CC2(C1=O)CCC2,3.32551,1.22295,1.05593,3.3642,81.68,-0.2392,0.0377,0.2769,1222.6218,0.171373,-403.163866,-403.154862,-403.153918,-403.19793,32.749,-1935.877187671,-1948.002544078,-1959.264448101,-1801.004168265
gdb_98473,CNC(=O)C1(CC1)OC,2.32486,1.36041,0.99635,2.8883,77.25,-0.2367,0.0328,0.2695,1267.8672,0.169333,-440.29663,-440.286519,-440.285575,-440.331948,36.172,-1882.511939784,-1893.942016219,-1905.203920242,-1748.169792992
gdb_93172,CC1CC(=O)C(=O)CO1,2.85568,1.34405,0.9515,4.0016,69.64,-0.2397,-0.0886,0.1511,1199.3164,0.13446,-458.992025,-458.983468,-458.982524,-459.025839,31.382,-1703.9831192481,-1713.722686437,-1723.2056024451,-1588.805724825
gdb_51327,O=CCC1C2C3C1CN23,4.46671,1.02093,0.9555,1.2225,75.44,-0.2416,-0.0262,0.2154,1240.8151,0.147696,-401.882094,-401.874392,-401.873447,-401.915517,28.939,-1759.4053416371,-1770.5706092741,-1780.645893778,-1637.5010507341
gdb_133711,OC1CC1CC(F)(F)F,3.23934,0.9207,0.87324,2.7463,57.78,-0.2681,0.0716,0.3397,1313.3166,0.119841,-569.38064,-569.371877,-569.370933,-569.415113,31.989,-1521.1445669001,-1529.8656869821,-1538.7556069851,-1413.0718293751
gdb_11265,OC1CC=C(C1)C#C,4.66776,1.33357,1.17784,1.1275,76.21,-0.2324,-0.0226,0.2098,1024.9733,0.130018,-346.58703,-346.579365,-346.578421,-346.618876,29.374,-1627.0448682671,-1636.4562482491,-1645.346795761,-1520.2717018811
gdb_81243,CC1N2CC11COCC21,2.88127,1.54707,1.40971,1.2995,79.09,-0.2244,0.0701,0.2944,1028.7067,0.17277,-403.038854,-403.03126,-403.030316,-403.070694,30.502,-1857.4310325631,-1870.44117666,-1881.703080683,-1721.162433141
gdb_46325,O=C1CNC11CCOC1,3.08059,1.29624,1.17758,1.3743,72.31,-0.2366,-0.0301,0.2065,1106.4148,0.148535,-439.077933,-439.069876,-439.068931,-439.111466,29.929,-1745.620223925,-1756.562098358,-1766.637382862,-1623.52893534
gdb_76575,CC1C(O)C11CCCO1,2.74613,1.21462,1.17474,0.8897,78.85,-0.2247,0.0709,0.2956,1205.5428,0.18239,-424.215847,-424.206658,-424.205714,-424.249842,34.681,-1980.4240515811,-1993.321871567,-2005.176771595,-1838.874336415
gdb_26578,Cc1ccoc(=O)c1C,2.30532,1.81985,1.02995,4.5898,79.27,-0.2242,-0.0498,0.1744,1126.0257,0.135142,-421.90168,-421.892956,-421.892012,-421.935783,31.553,-1783.9666714061,-1793.6020721011,-1803.0849881091,-1669.2266507561
gdb_18549,O=C1CN2CC=CC12,4.34269,1.96815,1.55274,2.5435,66.54,-0.2309,-0.0267,0.2041,807.4034,0.120075,-362.658472,-362.652169,-362.651225,-362.689025,24.381,-1523.271194901,-1532.6480618881,-1540.945613395,-1422.0640333451
gdb_131432,OC1=NOC(OC=N)=C1,7.49242,0.85178,0.76707,1.4337,65.72,-0.2474,-0.0202,0.2272,1366.19,0.088873,-489.868089,-489.860291,-489.859347,-489.901542,27.754,-1329.3464410501,-1336.006821576,-1343.117753564,-1240.068225584
gdb_592,COCC1CC1,11.38234,1.74877,1.65851,0.9417,57.75,-0.2495,0.0923,0.3419,774.9385,0.142346,-271.606364,-271.599345,-271.598401,-271.637363,24.416,-1446.530609255,-1456.346105033,-1465.237907563,-1344.109217784
gdb_3092,CC1C(C)N1C=O,3.63289,2.33312,1.83578,3.6991,62.39,-0.2453,0.0109,0.2562,757.3529,0.135375,-325.778444,-325.770619,-325.769675,-325.810257,27.489,-1502.060135683,-1511.3698592071,-1520.261034228,-1397.3997921
gdb_38091,C1C2C=CC3C=CC2N13,2.80758,2.23313,1.89998,1.3804,79.28,-0.2037,-0.0014,0.2024,825.2638,0.15184,-364.776869,-364.770959,-364.770015,-364.806569,26.318,-1830.051559875,-1842.3419511491,-1852.417863162,-1706.0670766371
gdb_98122,CCC(=O)C(=O)OC=N,4.71925,0.80536,0.69376,2.8437,69.98,-0.2627,-0.0876,0.1752,1582.1888,0.120835,-475.06435,-475.054453,-475.053509,-475.101055,32.976,-1600.7635363291,-1608.773061205,-1617.662981208,-1493.777644392
gdb_21601,c1c(c(no1)C#N)N,3.63062,2.00265,1.29231,5.2876,59.58,-0.2423,-0.0591,0.1832,840.2177,0.07341,-393.574864,-393.568177,-393.567233,-393.60579,24.254,-1173.940699655,-1179.521137192,-1185.446704679,-1099.093308662
gdb_99720,CCN(C(=N)C)C(=O)N,1.90608,1.67144,0.9629,3.66,78.43,-0.2391,0.0063,0.2455,1254.2467,0.170795,-436.524812,-436.514894,-436.513949,-436.559832,36.728,-1864.823088583,-1876.3736467461,-1887.63492326,-1729.933753943
gdb_15667,CCC1CC=CC1O,3.22447,1.61576,1.19404,1.577,75.65,-0.2497,0.0123,0.2619,1060.9094,0.17762,-349.018903,-349.010525,-349.009581,-349.051691,31.767,-1897.3638227961,-1909.881999837,-1921.144531369,-1764.4398463441
gdb_59640,CC(C)C1CCC(C)C1,3.0909,0.92588,0.75588,0.0885,96.12,-0.2956,0.0798,0.3754,1649.3795,0.252384,-353.590691,-353.580114,-353.57917,-353.626317,40.331,-2487.965880961,-2505.3252899371,-2520.738165995,-2307.838795002
gdb_53617,CC#CCC1OCC=C1,4.87424,0.74654,0.67543,1.3315,86.88,-0.2262,0.0135,0.2398,1690.7099,0.157827,-385.869204,-385.859573,-385.858629,-385.906183,33.419,-1899.9209219711,-1910.7649050001,-1921.433813018,-1773.8706791051
gdb_87457,CC1NC11C2CC1(O)C2,2.80725,1.36502,1.24069,1.9916,80.05,-0.2336,0.07,0.3036,1126.6051,0.170682,-403.072454,-403.063928,-403.062984,-403.10513,33.612,-1878.515334963,-1890.940640672,-1902.202544695,-1742.771333065
gdb_6599,OC12CC(C1)(C2)C=O,5.49273,1.33977,1.30551,3.4648,66.87,-0.2512,-0.0279,0.2233,951.3944,0.129772,-383.699312,-383.691976,-383.691032,-383.730977,27.855,-1560.8269810421,-1570.4441839761,-1579.334731488,-1453.684211855
gdb_23410,ON=C1C=CC2OCC12,3.76941,1.25751,1.03517,1.0396,75.67,-0.2307,-0.0404,0.1903,1120.0279,0.125457,-437.833899,-437.826501,-437.825557,-437.865952,28.369,-1592.829312533,-1602.407609909,-1611.297529912,-1483.1802724
gdb_45350,O=C1CC2OCC(=O)C12,2.43605,1.80242,1.1761,3.1226,66.56,-0.2546,-0.0575,0.1971,1003.1247,0.11165,-457.783592,-457.776128,-457.775184,-457.816419,27.695,-1573.5321557651,-1582.1804848031,-1590.4774088011,-1471.106371731
gdb_108990,OCC1=CC2CC1(O)C2,2.77278,1.38179,1.08417,1.5713,76.78,-0.2155,0.0223,0.2378,1152.6383,0.158783,-422.983959,-422.975384,-422.97444,-423.017148,33.093,-1835.2548645031,-1846.7608695271,-1857.429777545,-1706.5703388551
gdb_85915,CC1CC(C)(O)C=C1C,2.42823,1.30711,1.07709,1.3766,88.4,-0.2338,0.0205,0.2543,1280.1094,0.203892,-388.320722,-388.310501,-388.309556,-388.355065,39.14,-2182.567290805,-2196.5952545001,-2209.635519029,-2028.1210106711
gdb_94876,CC1COC23CC12CC3,2.71834,1.64841,1.33846,1.3939,80.93,-0.2111,0.0778,0.2889,1058.2365,0.183785,-387.052326,-387.04441,-387.043466,-387.084243,32.178,-2014.489005155,-2028.1862716071,-2040.041171635,-1871.891349959
gdb_113992,OCC1CN1CCC#C,3.16616,0.80865,0.70632,2.448,82.55,-0.2242,0.058,0.2822,1621.4783,0.168618,-403.071403,-403.061254,-403.06031,-403.107231,36.581,-1877.855823004,-1889.2626816061,-1900.524585629,-1744.089729474
gdb_96720,CC(=O)C(=NC)NC=O,2.3606,1.37334,1.03665,3.3824,75.69,-0.2407,-0.036,0.2047,1194.2817,0.132735,-455.184725,-455.174441,-455.173497,-455.221236,34.561,-1664.028993709,-1672.684225346,-1682.167141354,-1550.183800893
gdb_39811,C1CC11C2CC1COC2,2.88891,1.49692,1.48069,1.3251,81.96,-0.2411,0.0877,0.3288,1029.2003,0.185164,-387.061782,-387.054357,-387.053412,-387.093256,30.69,-2020.4227302591,-2034.4281036301,-2046.282376149,-1877.5470885761
gdb_122731,C#CC#CCCCCO,9.47057,0.39802,0.38561,1.6405,95.34,-0.2405,-0.0093,0.2312,2674.6721,0.156143,-385.836206,-385.825417,-385.824473,-385.873332,37.518,-1879.2143799891,-1889.331707596,-1900.000615614,-1753.2563809461
gdb_98613,OCC(=O)C1C2CC1C2,4.29704,0.98147,0.90476,3.0925,76.94,-0.2601,-0.0301,0.2299,1324.6978,0.159328,-422.984344,-422.976113,-422.975169,-423.018155,31.156,-1835.4964554681,-1847.218323588,-1857.887231606,-1707.202240418
gdb_94477,CC1COC1=NCC#C,3.39167,0.88691,0.79133,2.7899,81.38,-0.2471,0.021,0.2681,1490.5444,0.145671,-401.907106,-401.897613,-401.896669,-401.943153,33.732,-1775.1005967451,-1785.141995763,-1795.217907776,-1654.842889458
gdb_102202,CCN(CC#N)CC#N,2.91889,0.92107,0.80423,3.9977,76.86,-0.2555,-0.0089,0.2466,1430.1196,0.146253,-398.133306,-398.123319,-398.122375,-398.169441,34.498,-1756.168022706,-1765.898804769,-1775.974716782,-1635.605346045
gdb_42591,O=C1C2C3C4C3C1CC24,3.17302,1.95644,1.76404,3.0498,73.21,-0.2261,-0.0065,0.2196,834.5677,0.139516,-384.685047,-384.679227,-384.678283,-384.715015,25.26,-1784.703366972,-1796.1616813121,-1805.64459732,-1667.6246202791
gdb_36335,N#CCC1CC(N1)C#N,5.20448,0.78665,0.71997,4.5083,74.19,-0.2671,-0.0014,0.2657,1482.0741,0.125202,-396.930956,-396.922422,-396.921478,-396.9651,30.424,-1629.53419647,-1638.399643622,-1647.289563625,-1521.093111162
gdb_121683,C(CC(=O)CC#N)CO,7.41604,0.5324,0.50287,6.8334,74.07,-0.2727,-0.0353,0.2374,2071.4005,0.144436,-439.110136,-439.099551,-439.098607,-439.14875,35.269,-1765.8278962521,-1775.183427933,-1785.259339946,-1646.924980896
gdb_20806,CCc1c(nno1)O,3.34288,1.82303,1.26687,2.9056,60.84,-0.2385,-0.0368,0.2017,931.97,0.106397,-415.842913,-415.835311,-415.834367,-415.875509,26.974,-1353.7295582631,-1361.401483297,-1369.106038799,-1259.9257478891
gdb_108283,CCC12COC1C(=N)O2,2.78191,1.40979,1.09232,3.6117,73.53,-0.2589,0.0043,0.2632,1147.7129,0.147118,-439.059737,-439.051387,-439.050443,-439.092943,31.214,-1734.2020701611,-1744.960084457,-1755.03599647,-1611.905586133
gdb_79960,CN1C2C=CC(C)(C)C12,2.51337,1.57849,1.3648,1.2122,86.96,-0.2191,0.0097,0.2289,1091.6044,0.193812,-367.192561,-367.183614,-367.18267,-367.225195,35.682,-2090.216791275,-2104.155648692,-2116.603544725,-1941.331495899
gdb_118236,CCCC(C)CC1CC1,4.54757,0.59484,0.55268,0.1504,97.23,-0.2683,0.0892,0.3575,2142.3135,0.250856,-353.557382,-353.546073,-353.545129,-353.594756,41.5,-2467.0641836801,-2483.9642560681,-2499.377132126,-2288.0339834531
gdb_108924,CCC1=CC2(C)NC2C1,3.63509,1.01261,0.91485,1.4376,89.12,-0.2201,0.023,0.2431,1405.7841,0.194405,-367.211348,-367.202181,-367.201237,-367.245197,35.374,-2102.005802858,-2115.8066082951,-2128.254504328,-1953.8829309171
gdb_125837,Cc1c(non1)N2CC2,2.95172,1.4646,1.03581,4.2179,71.6,-0.2495,-0.0295,0.22,1122.8113,0.124212,-434.002922,-433.994926,-433.993982,-434.036109,28.975,-1538.017656401,-1547.220075886,-1556.109995889,-1428.720021308
gdb_117086,CC(C)(C)C(=O)COC,2.90661,0.89758,0.81705,3.4365,83.32,-0.2377,-0.0089,0.2289,1570.3336,0.201195,-425.435985,-425.424567,-425.423623,-425.472848,40.84,-2118.2200079091,-2131.4962158221,-2144.5371078601,-1965.0990267831
gdb_2387,C1CC2(C1)CCC2,5.42719,1.99804,1.97557,0.0187,70.96,-0.2684,0.0879,0.3563,768.2713,0.173033,-273.764642,-273.757898,-273.756954,-273.79518,26.382,-1778.336660658,-1790.9916346611,-1801.661797697,-1653.383931033
gdb_31763,CNc1cn2c(n1)CC2,5.51148,1.04902,0.90228,2.2411,82.13,-0.1745,0.0381,0.2127,1298.5081,0.149883,-398.125545,-398.117344,-398.1164,-398.158527,30.497,-1751.297925357,-1762.149438494,-1772.225350507,-1628.756712819
gdb_129294,N=C1ON=CC=C1C=O,2.86958,1.51704,0.9924,1.8641,71.11,-0.2574,-0.1155,0.1419,1080.0803,0.089055,-452.732467,-452.725052,-452.724108,-452.764933,26.812,-1380.918268215,-1387.8196121971,-1394.930544185,-1291.276725038
gdb_102938,CCC(OCC=O)C#N,2.11989,0.94065,0.67917,3.7756,74.02,-0.2688,-0.0395,0.2293,1613.0969,0.143794,-439.09535,-439.084918,-439.083974,-439.132468,34.946,-1756.5495481781,-1766.001088736,-1776.077000749,-1636.707879358
gdb_101696,CCC(C)OC1(C)CC1,2.18534,1.23457,0.8854,0.9804,89.58,-0.2411,0.0853,0.3264,1450.011,0.226065,-389.483919,-389.473014,-389.472069,-389.519828,41.095,-2284.6322571641,-2300.008110191,-2314.23436673,-2117.7976943521
gdb_111935,OCC1N=C2CC3C1N23,4.08175,1.27999,1.16784,2.8897,73.3,-0.2475,-0.0523,0.1953,1068.0837,0.137145,-417.897761,-417.890621,-417.889677,-417.929443,28.25,-1620.632353796,-1631.261101238,-1640.744017246,-1504.012943691
gdb_41232,C1OC23CC4C(C2)C4C13,3.28963,1.82145,1.7178,1.8653,76.75,-0.2414,0.0775,0.3189,879.8784,0.163468,-385.839954,-385.833977,-385.833032,-385.869791,26.777,-1881.566283721,-1894.7031846361,-1905.371465145,-1751.034371577
gdb_131615,OCC(O)C1=NOC=C1,4.15455,0.97689,0.85646,3.0186,66.57,-0.2602,-0.0244,0.2358,1302.4885,0.124366,-475.005824,-474.997486,-474.996542,-475.039592,30.38,-1564.0379445951,-1573.025756002,-1581.915676005,-1455.209058725
gdb_132600,c1c(cnc(c1N)F)F,3.21532,1.31729,0.93515,3.3079,65.25,-0.221,-0.0258,0.1953,1103.0192,0.089439,-502.05531,-502.048161,-502.047216,-502.086821,27.761,-1390.042876584,-1397.11113796,-1404.221442439,-1299.976509814
gdb_66838,CC12C3CC4C3C1(C)N24,2.64035,1.9526,1.45246,1.6193,82.43,-0.2178,0.0914,0.3091,988.4495,0.171207,-365.944034,-365.936256,-365.935312,-365.975711,31.372,-1934.606481946,-1947.5017918961,-1958.763695919,-1798.4916222291
gdb_2998,CNC(=O)C1CN1,7.32948,1.59305,1.4548,3.5551,59.57,-0.2504,0.0203,0.2706,855.4898,0.126015,-341.84212,-341.834558,-341.833614,-341.874262,26.044,-1393.413227423,-1401.998805561,-1410.296984577,-1295.336708268
gdb_60698,C(CN=C(C=O)N)C=O,4.37961,0.6042,0.5415,5.2015,75.62,-0.2502,-0.0697,0.1806,1916.2767,0.132011,-455.152963,-455.14268,-455.141735,-455.190148,34.676,-1644.098052851,-1652.753911997,-1662.236200496,-1530.675801101
gdb_128763,Cc1c(onn1)COC,3.34661,1.09645,0.84053,4.655,72.35,-0.255,-0.0306,0.2244,1338.4345,0.133783,-455.116993,-455.107655,-455.106711,-455.152858,31.766,-1621.526554121,-1630.7754092721,-1640.2583252801,-1507.275990491
gdb_37608,C1N2C3C4=CCOC13C24,2.83235,1.45317,1.05262,1.8869,82.52,-0.2148,-0.0385,0.1763,1122.9538,0.123439,-400.707827,-400.700027,-400.699083,-400.740479,29.388,-1650.393850648,-1659.720516915,-1668.610436918,-1541.376712078
gdb_105829,CC1C2NC(=O)C12CO,2.19237,1.45576,1.14945,3.2129,72.41,-0.2434,0.0073,0.2508,1141.4998,0.147073,-439.073344,-439.06436,-439.063415,-439.107235,33.121,-1742.7405851241,-1753.1007587141,-1763.176043218,-1620.873944761
gdb_58512,CC(C)C1(O)CC2OC12,2.60137,1.3361,1.23433,1.8138,77.35,-0.253,0.0605,0.3135,1153.4281,0.179927,-424.189633,-424.180155,-424.179211,-424.223342,36.439,-1963.9745306551,-1976.6910005401,-1988.5459005681,-1822.245347915
gdb_37192,C1OC2C3OC12C1OC31,3.69147,1.75933,1.65238,1.5645,62.72,-0.2488,0.05,0.2988,832.9873,0.113371,-457.62951,-457.623667,-457.622723,-457.659408,24.801,-1476.8443140271,-1486.509835154,-1494.806759152,-1372.580556132
gdb_77683,CN1C2(C)COCC12C,1.88411,1.70123,1.55579,0.8684,82.42,-0.217,0.0839,0.3009,1089.77,0.193018,-404.334329,-404.324719,-404.323775,-404.367883,36.36,-2042.501634424,-2056.0238258651,-2068.471721898,-1893.937623656
gdb_67242,CC12C3CC1C1(CC1)N23,2.96044,1.62253,1.3307,1.6587,83.44,-0.2321,0.0938,0.3259,1046.7993,0.171238,-365.937407,-365.929628,-365.928683,-365.969192,31.575,-1930.4479798031,-1943.3426622441,-1954.603938758,-1794.4008910581
gdb_102052,CCC(C=O)C(C)(C)O,1.84175,1.31895,0.96111,1.497,82.49,-0.2466,-0.0262,0.2204,1369.9862,0.201084,-425.445952,-425.434508,-425.433564,-425.482876,41.495,-2124.474390112,-2137.734282791,-2150.775174829,-1971.391687035
gdb_103536,OCC1(O)C=CNC1=O,2.5527,1.47828,1.19822,4.2212,66.55,-0.2292,-0.0274,0.2018,1054.4269,0.123793,-475.050319,-475.041655,-475.040711,-475.083525,32.387,-1591.9589575501,-1600.742201023,-1609.632121026,-1482.7774116221
gdb_48205,C1CC1C(C=O)C2CC2,1.94262,1.36857,0.87847,2.7862,83.19,-0.2381,-0.0152,0.2229,1366.0434,0.181016,-387.069953,-387.060361,-387.059417,-387.105882,34.76,-2025.550106298,-2038.1956676661,-2050.050567694,-1885.47001721
gdb_10441,C#CCC1(CC1)C#N,2.86148,1.70744,1.26554,4.1087,70.79,-0.2746,0.0259,0.3005,974.744,0.117536,-325.494011,-325.485925,-325.484981,-325.526723,29.554,-1556.746290015,-1565.0049359641,-1573.302487471,-1457.1499440621
gdb_75626,OC1C(=O)C(O)C11CN1,2.04868,1.8581,1.14094,1.2984,65.65,-0.2436,-0.0472,0.1964,1052.1811,0.122312,-474.977224,-474.968269,-474.967324,-475.010944,32.314,-1546.0911871951,-1554.691825549,-1563.5811180431,-1437.232180893
gdb_130272,C(c1c(c(no1)N)N)O,3.01269,1.30476,0.94021,2.5299,68.86,-0.2081,0.0053,0.2134,1192.3769,0.125513,-471.186868,-471.178117,-471.177172,-471.220249,32.528,-1516.769574152,-1525.497596833,-1534.386889327,-1407.337652133
gdb_36294,C#CCC1C2CC=CC12,3.53058,1.08186,1.03513,0.9517,85.55,-0.2301,0.0171,0.2472,1236.8359,0.159586,-348.716396,-348.708216,-348.707272,-348.749517,32.051,-1940.708379462,-1952.4635055591,-1963.132413577,-1812.4932305461
gdb_108697,CCC1=C2CN3C(C1)C23,3.73029,1.29316,1.10649,1.4537,87.8,-0.2004,-0.0327,0.1677,1163.2533,0.171291,-365.896233,-365.888295,-365.887351,-365.928812,31.299,-1904.610924237,-1917.4058327471,-1928.66773677,-1769.0620776381
gdb_44331,O=C1CC2C3N=CN1C23,3.2932,1.93675,1.56021,2.8077,67.25,-0.2469,-0.0397,0.2072,842.1732,0.115503,-416.811204,-416.805083,-416.804139,-416.841695,24.791,-1566.659677197,-1576.1507508221,-1584.44767482,-1462.663865645
gdb_24953,c1coc2c1[nH]c(=O)[nH]2,5.27642,1.33192,1.06499,3.0342,65.89,-0.1889,0.0132,0.2021,1018.2881,0.091985,-452.797605,-452.790833,-452.789889,-452.828739,26.082,-1421.792949457,-1429.097781726,-1436.208713714,-1331.315564292
gdb_12533,CC1CCC=CCC1,3.13018,1.71231,1.20368,0.2447,83.19,-0.2338,0.0246,0.2584,1073.6925,0.202344,-313.091895,-313.083721,-313.082777,-313.124151,32.067,-2079.5001925731,-2093.9241144471,-2106.372637989,-1933.127443233
gdb_31248,CCc1ccoc1OC,2.3079,1.37492,0.92592,1.0229,79.54,-0.1968,0.031,0.2278,1306.2908,0.158395,-423.050298,-423.040872,-423.039928,-423.085845,33.474,-1876.8831840541,-1887.855178919,-1898.524086937,-1749.678324628
gdb_100667,COC(C)C(C)(O)C=O,1.94002,1.4447,1.10073,1.7579,75.3,-0.2415,-0.0242,0.2173,1238.2981,0.177635,-461.366797,-461.355663,-461.354718,-461.403378,39.52,-1938.4706823681,-1950.14736984,-1962.001642359,-1798.2876818041
gdb_18351,OC1C=CC2CCC12,3.40777,2.11913,1.55755,1.6378,71.91,-0.2417,0.0113,0.253,853.1981,0.15575,-347.799443,-347.792439,-347.791495,-347.830566,27.697,-1759.99331757,-1771.5965864891,-1781.673126011,-1639.395500405
gdb_95264,OC1CCC2CC3C2C13,2.58096,1.71465,1.3344,1.4058,80.94,-0.2467,0.0769,0.3236,1038.4344,0.185917,-387.071434,-387.063988,-387.063044,-387.10296,31.071,-2026.4794471271,-2040.471642809,-2052.326542837,-1883.636435912
gdb_42647,O=C1C2C3NC1C23C#C,2.99726,1.47712,1.21822,3.8525,75.04,-0.2302,-0.0116,0.2186,1010.0334,0.100714,-399.45388,-399.446763,-399.445819,-399.485489,27.92,-1491.3824425391,-1499.360591965,-1507.064519958,-1395.081773854
gdb_120636,CCCC1OC1(C)CC,4.30981,0.68574,0.64917,1.6017,90.58,-0.2532,0.089,0.3422,1900.7624,0.225922,-389.494706,-389.483239,-389.482295,-389.532208,41.108,-2291.4011967471,-2306.4243897161,-2320.651273764,-2125.5662557721
gdb_63844,CC1(C)CC2CC(C2)C1,2.66671,1.36631,1.36142,0.0497,91.16,-0.2707,0.0762,0.3468,1161.5352,0.23189,-352.363117,-352.3546,-352.353656,-352.396111,35.474,-2345.503767709,-2362.3787397371,-2376.605623785,-2177.0960398341
gdb_105548,OCC1(COC1)C1CO1,2.51567,1.37411,1.07743,4.5202,70.8,-0.2384,0.0625,0.3009,1161.3996,0.158062,-460.100435,-460.091375,-460.090431,-460.134629,32.814,-1771.6687500241,-1782.8697856741,-1793.5386936921,-1643.3588472491
gdb_83889,CC1C2CCCC12C#C,2.43272,1.40207,1.17422,1.0613,89.59,-0.2303,0.0549,0.2851,1178.5227,0.182651,-349.930035,-349.920885,-349.91994,-349.963786,35.058,-2074.426154799,-2087.3497026541,-2099.203975173,-1933.2353747811
gdb_23544,CCC1C2CC2C1=NO,2.12235,1.5518,0.99213,1.1172,83.15,-0.2304,0.0142,0.2446,1235.0555,0.170139,-403.080616,-403.071548,-403.070604,-403.114472,34.459,-1883.6370634211,-1895.7222592521,-1906.984163275,-1748.6335221431
gdb_34995,N#CC1C2CC3OC3C12,2.74624,1.71411,1.48595,5.8309,71.56,-0.2718,0.0253,0.2971,929.9184,0.126112,-400.733392,-400.726437,-400.725493,-400.764808,27.294,-1666.436118233,-1676.293029605,-1685.182949608,-1556.6433785391
gdb_51842,O=CCC1NCCC1=O,2.97536,1.04172,0.82794,4.56,73.05,-0.2288,-0.0316,0.1971,1359.4707,0.14711,-439.109932,-439.101045,-439.1001,-439.145006,31.647,-1765.6998844161,-1776.120926379,-1786.196210883,-1644.5755872
gdb_48393,O=CC1(CC2NC12)C#N,2.56697,1.53426,1.16267,5.8432,69.86,-0.2522,-0.0434,0.2088,1046.4415,0.112129,-416.772335,-416.764374,-416.76343,-416.805195,29.188,-1542.269029876,-1550.605486941,-1558.9024109391,-1439.7597871451
gdb_52373,C(C=O)NCC(=O)C#N,5.45185,0.62405,0.59883,2.4799,68.88,-0.2599,-0.0991,0.1608,1745.8034,0.109472,-453.95014,-453.940405,-453.93946,-453.986821,32.065,-1517.167414858,-1524.3900434481,-1532.686339937,-1416.799860344
gdb_19099,O1C2C3OC4C1C2C34,3.79992,2.94837,2.84696,2.783,58.31,-0.2256,0.0337,0.2593,591.8237,0.109514,-382.440003,-382.435338,-382.434393,-382.468484,20.256,-1398.450869675,-1407.96704366,-1415.670971653,-1302.681073604
gdb_111122,COC1C2CC1N1CC21,3.56395,1.31646,1.21525,1.3121,78.44,-0.2192,0.0868,0.3059,1107.9665,0.172797,-403.06979,-403.062238,-403.061294,-403.10174,30.375,-1876.8436509871,-1889.8801504621,-1901.142054485,-1740.644077555
gdb_112011,CCC1C=CC2NC12C,2.48874,1.40032,1.08146,1.5362,87.17,-0.2251,0.0156,0.2407,1235.4956,0.194585,-367.204931,-367.195885,-367.194941,-367.238449,35.125,-2097.979077605,-2111.8558116311,-2124.303707664,-1949.6485001851
gdb_46801,O=C1NC2CC(C2)CO1,3.0145,1.60719,1.27959,4.9686,71.83,-0.2456,0.0466,0.2923,1007.1348,0.150634,-439.112959,-439.105607,-439.104663,-439.145014,28.974,-1767.599354159,-1778.9836224371,-1789.05953445,-1644.580607272
gdb_11771,N#CC12CC(C1)CO2,4.64468,1.75381,1.59732,5.0171,65.55,-0.2639,0.0133,0.2772,818.7848,0.120903,-362.650529,-362.644294,-362.64335,-362.680751,24.666,-1518.286890914,-1527.706428513,-1536.00398002,-1416.872023879
gdb_67718,CC12C=C3CC4C1N2C34,3.77404,1.79504,1.56821,1.9091,80.77,-0.2051,-0.0292,0.1759,900.4995,0.148857,-364.702998,-364.6964,-364.695455,-364.733406,28.056,-1783.696842536,-1795.5555076181,-1805.630792122,-1660.1566356701
gdb_103865,OCC1(O)CC1C1CC1,2.46595,1.15738,0.94143,2.0647,79.43,-0.2308,0.0638,0.2945,1332.0653,0.181408,-424.189567,-424.180031,-424.179086,-424.224346,36.327,-1963.9331150611,-1976.613189424,-1988.467461943,-1822.875366951
gdb_132003,CC1=C(F)C(=N)C=CN1,2.29389,1.83588,1.02629,6.208,79.11,-0.1913,-0.005,0.1863,1102.2028,0.124934,-442.071014,-442.062828,-442.061884,-442.103683,30.866,-1632.790340671,-1641.8741609551,-1650.7640809581,-1523.562986586
gdb_99723,CCN(C(=O)N)C(=O)N,1.90892,1.74067,0.97182,3.0796,70.0,-0.2578,0.0194,0.2772,1200.3809,0.14786,-472.494445,-472.484717,-472.483773,-472.529384,35.629,-1709.434289931,-1719.326341807,-1729.40225382,-1587.609065162
gdb_32073,Cc1cc(cnc1)CO,2.7679,1.2293,0.87683,1.4542,82.08,-0.2482,-0.024,0.2242,1310.8427,0.148803,-402.008809,-402.000091,-401.999147,-402.043331,31.576,-1838.9201445721,-1849.4478630651,-1859.523775078,-1717.7054860601
gdb_28515,c1cc(c(cc1N)N)O,3.13698,1.32241,0.93212,0.3561,82.0,-0.171,0.0195,0.1904,1205.7626,0.137778,-418.073328,-418.064822,-418.063878,-418.105636,33.798,-1730.802226399,-1740.573796547,-1750.056712555,-1614.575636928
gdb_92586,CC12CCCC1CC2O,2.04398,1.59803,1.449,1.5346,83.89,-0.2484,0.0628,0.3112,1108.3533,0.207071,-388.302727,-388.293955,-388.29301,-388.335653,35.293,-2171.2752663501,-2186.2124905861,-2199.252755115,-2015.9398059631
gdb_94050,CC1OCC(CC#N)O1,2.99501,1.1076,0.90408,4.3374,72.52,-0.2726,0.0324,0.305,1296.7248,0.147451,-439.108595,-439.09977,-439.098826,-439.14313,31.707,-1764.8609048831,-1775.3208524041,-1785.396764417,-1643.398380316
gdb_106305,COC12CC(C)(C1)CC2,3.45131,1.18475,1.08782,1.0856,85.78,-0.2397,0.0838,0.3235,1249.111,0.20613,-388.284718,-388.27576,-388.274816,-388.317887,35.479,-2159.974456769,-2174.7949643311,-2187.835856369,-2004.791481069
gdb_111636,COC1C2CC=CC12C,2.0873,1.66702,1.31977,0.9262,84.02,-0.2152,0.025,0.2402,1117.6688,0.182002,-387.079687,-387.070705,-387.069761,-387.113038,34.243,-2031.658278904,-2044.6866207621,-2056.54152079,-1889.960471614
gdb_42605,N=C1C2C3OC(=O)N1C23,2.71121,2.18984,1.50471,4.4679,62.56,-0.2752,-0.0283,0.2469,836.1376,0.090693,-452.72745,-452.721315,-452.720371,-452.758086,24.224,-1377.770055562,-1385.474611064,-1392.585543052,-1286.980170915
gdb_52742,CC#CC(C=O)C1CO1,2.09217,1.02097,0.71974,4.2994,78.94,-0.2459,-0.0302,0.2157,1554.6781,0.132095,-421.780967,-421.770789,-421.769845,-421.819618,33.689,-1708.218177489,-1716.941180098,-1726.424096106,-1596.332067771
gdb_46324,C1CCC2(C1)C(=O)CN2,2.94087,1.28698,1.1683,2.5595,79.19,-0.2357,-0.021,0.2147,1155.2193,0.17221,-403.160594,-403.152262,-403.151318,-403.19466,31.696,-1933.823978223,-1946.3710206781,-1957.632924701,-1798.952213835
gdb_61480,CC(NC(C)C#N)C#C,2.50068,0.92575,0.86496,4.4682,82.47,-0.2487,0.0198,0.2685,1457.1471,0.156672,-382.039689,-382.029274,-382.02833,-382.075645,37.446,-1846.026683997,-1856.378072461,-1867.046980479,-1718.9743092581
gdb_11368,C1C=C(CC1=O)CO,5.81813,1.1887,1.00537,3.3824,67.23,-0.2392,-0.0142,0.225,1109.8625,0.129428,-383.767375,-383.75942,-383.758476,-383.80027,28.68,-1603.5371261091,-1612.765900972,-1621.656448484,-1497.166192992
gdb_89165,CC12CC(O)C1N2C=O,2.31893,1.49202,1.02077,3.8022,74.47,-0.2445,-0.0043,0.2402,1174.9062,0.146194,-439.062595,-439.053828,-439.052884,-439.096036,32.747,-1735.9954908831,-1746.491833926,-1756.5677459391,-1613.8464714701
gdb_89089,CC1OC1CCCC#N,5.31108,0.56237,0.54229,5.2824,81.06,-0.2702,0.0346,0.3048,2015.2918,0.169393,-403.153306,-403.143267,-403.142322,-403.189718,35.179,-1929.2506926311,-1940.726577223,-1951.987853737,-1795.8510643571
gdb_55460,CC(=O)C1OCCCO1,3.25079,1.12605,1.0445,3.7623,72.12,-0.2461,-0.0185,0.2275,1232.2516,0.158732,-460.183571,-460.174734,-460.17379,-460.217831,32.326,-1823.837338248,-1835.178308405,-1845.847216423,-1695.568851067
gdb_102556,COC(CO)C1(C)CO1,2.13999,1.28842,1.05933,3.0762,74.76,-0.2524,0.0647,0.3171,1266.8177,0.179621,-461.325868,-461.315474,-461.31453,-461.361552,37.423,-1912.7873665071,-1924.928410639,-1936.783310667,-1772.04149037
gdb_23637,c1c(ncoc1=O)F,4.23243,1.88487,1.3041,1.7071,51.68,-0.2729,-0.0746,0.1984,802.0569,0.06081,-458.622291,-458.616467,-458.615522,-458.65254,21.28,-1131.3409961721,-1136.574421232,-1141.906365205,-1062.945652717
gdb_127780,Cn1c2c(c[nH]n2)nn1,3.54852,1.71982,1.16694,3.3841,71.01,-0.2305,-0.0343,0.1962,972.822,0.104545,-429.026636,-429.019772,-429.018828,-429.058164,25.588,-1392.365914902,-1400.500941578,-1408.204869571,-1295.038013984
gdb_19584,CC1C2CC1C1CC21,3.96671,1.92233,1.776,0.1042,77.68,-0.2476,0.1012,0.3488,854.9411,0.179978,-311.829298,-311.822722,-311.821778,-311.859449,27.966,-1915.060831614,-1928.7104073821,-1939.972938914,-1780.738137601
gdb_20205,C1OC2C3C=CC1C23,3.45569,2.86354,2.24151,1.3541,67.2,-0.2143,0.0147,0.229,679.4975,0.13385,-346.590972,-346.585523,-346.584578,-346.620141,23.125,-1629.5185087451,-1640.320448671,-1649.210368674,-1521.065500766
gdb_55928,CC(=O)OC1CC2OC12,4.16765,1.01928,0.91068,0.9927,68.86,-0.2621,0.0132,0.2753,1287.2615,0.133866,-458.95592,-458.947245,-458.946301,-458.990913,30.701,-1681.3269068031,-1690.9924279301,-1700.475343938,-1566.889345491
gdb_115186,CCC1CCC(=O)C=C1,4.0708,0.92841,0.79367,3.8577,86.86,-0.2342,-0.0466,0.1876,1473.538,0.183333,-387.138559,-387.129649,-387.128705,-387.172432,33.833,-2068.6009887521,-2081.6745112581,-2093.529411286,-1927.2307411601
gdb_36356,C#CCC1CC1C1CC1,4.36992,0.7613,0.69497,0.813,90.0,-0.2467,0.057,0.3037,1658.0795,0.181155,-349.892175,-349.882654,-349.88171,-349.927385,35.811,-2050.6686640591,-2063.3594060751,-2075.214306103,-1910.3934196721
gdb_16413,CC1C=CC2CC1C2,3.40452,2.11085,1.73067,0.2036,79.04,-0.2303,0.0218,0.2521,859.0259,0.179901,-311.870534,-311.863688,-311.862744,-311.900988,28.472,-1940.9367927381,-1954.4169410761,-1965.679472608,-1806.804233952
gdb_127293,Cn1cc2c(n1)nco2,5.41387,1.33642,1.07932,3.5793,70.92,-0.2369,-0.0202,0.2166,1045.2069,0.104079,-432.880255,-432.873452,-432.872507,-432.91193,25.24,-1461.385629812,-1469.559562046,-1477.26286253,-1364.510162883
gdb_88634,CC1CC1C1CC(=N)O1,3.39973,1.06612,0.97167,2.6855,80.99,-0.2622,0.0285,0.2908,1300.5322,0.171017,-403.140649,-403.131874,-403.13093,-403.174591,33.164,-1921.3083112181,-1933.5773671861,-1944.839271209,-1786.3587357141
gdb_80113,NC1C2N=COC12C#N,2.89255,1.54454,1.29067,3.1588,67.27,-0.2506,-0.0234,0.2272,972.981,0.102426,-432.856712,-432.849218,-432.848274,-432.888655,28.03,-1446.612185425,-1454.35250894,-1462.056436933,-1349.904890908
gdb_104426,CCC1(C)CCOC=N1,3.01586,1.20654,1.08736,1.9067,83.11,-0.2434,0.0298,0.2732,1240.379,0.194748,-404.375123,-404.36589,-404.364946,-404.408755,35.414,-2068.10023657,-2081.8589989041,-2094.306894937,-1919.5851715041
gdb_58338,CC(C)C(C=O)C(C)=O,1.84034,1.40723,0.93485,1.8249,80.19,-0.2505,-0.0534,0.1972,1343.3666,0.177956,-424.265362,-424.254418,-424.253474,-424.301854,38.548,-2011.4951597161,-2023.2917014071,-2035.146601435,-1871.5123345231
gdb_71574,CC12CC3(O)CC1C3O2,3.2144,1.48794,1.45792,1.0053,74.19,-0.2236,0.0768,0.3004,996.6721,0.159365,-422.992367,-422.984796,-422.983852,-423.023699,31.413,-1840.5309601751,-1852.6669842351,-1863.3358922531,-1710.6811503141
gdb_76483,OC1C(O)C11CC(=O)N1,3.47485,1.05444,1.00313,4.7888,66.68,-0.232,0.0307,0.2627,1201.0536,0.122544,-475.003583,-474.994874,-474.99393,-475.037071,32.443,-1562.6316969261,-1571.386702494,-1580.276622497,-1453.627108536
gdb_30713,CC1=COC(C[NH3+])=C1[O-],2.40118,1.06831,0.74565,1.7933,81.09,-0.2352,-0.0699,0.1653,1523.1987,0.14366,-439.113581,-439.102627,-439.101683,-439.150316,37.701,-1767.9896647571,-1777.113645617,-1787.18955763,-1647.90765999
gdb_61474,CC(CC(N)C#N)C#C,2.56018,0.88935,0.82605,2.8922,82.28,-0.267,0.027,0.294,1491.6916,0.157567,-382.050106,-382.039697,-382.038752,-382.08588,37.479,-1852.5634452501,-1862.918598768,-1873.586879277,-1725.396863873
gdb_122874,CC(C)(C)OCCCO,3.77897,0.58697,0.57905,2.2793,86.68,-0.2452,0.079,0.3242,2072.0579,0.224878,-426.624911,-426.612882,-426.611937,-426.663007,43.041,-2236.4301533291,-2251.1000587311,-2265.3263152701,-2070.711929028
gdb_35859,C#CC1OCCC11CC1,2.11761,1.76006,1.16955,1.5866,80.25,-0.255,0.0359,0.2909,1107.7771,0.159052,-385.841685,-385.833234,-385.83229,-385.875736,32.535,-1882.6525018,-1894.236945449,-1904.905853467,-1754.764912582
gdb_27446,c1ccc(=O)nc(c1)N,2.39882,1.74911,1.07265,5.9096,79.52,-0.236,-0.0704,0.1656,1073.5223,0.114794,-416.859533,-416.851996,-416.851052,-416.891565,29.049,-1596.986559658,-1605.589080539,-1613.886004537,-1493.957739475
gdb_5231,CCOc1ccco1,7.18431,1.19359,1.03683,1.1222,68.24,-0.1916,0.0382,0.2298,1123.5305,0.130269,-383.762691,-383.754888,-383.753944,-383.796659,27.806,-1600.5978739531,-1609.922030184,-1618.812577696,-1494.900257993
gdb_14130,CC(O)C12CCC1O2,3.69987,1.57648,1.41806,1.4701,67.44,-0.249,0.0666,0.3156,957.512,0.15224,-384.902607,-384.894358,-384.893414,-384.935238,30.827,-1688.053803283,-1698.875195988,-1708.95173551,-1568.146246018
gdb_115931,COC1COC2CC2C1,3.62457,1.11171,0.94317,0.7608,78.16,-0.2236,0.0788,0.3023,1300.8421,0.183423,-424.198336,-424.189696,-424.188752,-424.231798,33.025,-1969.435741482,-1982.6780639091,-1994.5329639371,-1827.5515640191
gdb_77020,CC1C(CC#N)C1C#C,2.27115,1.19776,0.93909,4.3263,82.36,-0.2558,0.033,0.2888,1296.3914,0.14583,-364.786048,-364.776449,-364.775505,-364.821062,34.782,-1835.811464986,-1845.7869755591,-1855.862887572,-1715.161564574
gdb_79027,CC1C2C3C4OC4C2C13,4.63634,1.32801,1.26504,1.9612,77.73,-0.2501,0.0767,0.3267,1048.047,0.161058,-385.819029,-385.812261,-385.811317,-385.849833,28.405,-1868.4356578961,-1881.076199192,-1891.74510721,-1738.510546955
gdb_54692,[O-]C(=O)C1=CC[NH2+]CC1,3.34658,1.14845,0.88687,16.7971,77.95,-0.1596,-0.0305,0.129,1272.0164,0.15039,-439.055918,-439.047747,-439.046802,-439.089393,30.52,-1731.8056132901,-1742.6759516971,-1752.751236201,-1609.677929183
gdb_115754,COC1CCC1CC#N,3.31794,0.92853,0.77962,4.9891,80.11,-0.262,0.0395,0.3015,1476.8603,0.170309,-403.146353,-403.13679,-403.135846,-403.181596,34.136,-1924.887622554,-1936.6622014301,-1947.924105453,-1790.7544362591
gdb_67291,CC12C3CC1N3C21CC1,2.9506,1.63589,1.333,1.91,84.04,-0.2301,0.0896,0.3197,1042.1138,0.17062,-365.902648,-365.894837,-365.893893,-365.93443,31.684,-1908.636394472,-1921.5109966251,-1932.772900648,-1772.5874232001
gdb_86914,OC1CN(CC2CN2)C1,4.45701,0.77872,0.74443,2.2926,80.22,-0.2248,0.0764,0.3011,1582.7178,0.18303,-420.340034,-420.33094,-420.329996,-420.374969,33.759,-1897.477401925,-1910.4342077571,-1922.289107785,-1756.157355053
gdb_9001,C(C=O)NC(=O)C=O,4.63511,0.99986,0.8686,1.4014,57.91,-0.2635,-0.0906,0.1729,1226.8773,0.092949,-435.774192,-435.765827,-435.764882,-435.808644,27.525,-1322.8774507691,-1329.182033692,-1336.29296568,-1236.975861232
gdb_94454,OC1CCC11COC=N1,2.8989,1.42418,1.24641,1.73,72.32,-0.2404,0.0239,0.2644,1060.864,0.148658,-439.085504,-439.077405,-439.076461,-439.11857,30.457,-1750.3710945641,-1761.286613619,-1771.362525632,-1627.9867592761
gdb_79987,CC1C2C=CC1(C)C2O,2.0866,1.66419,1.53485,1.2199,83.14,-0.2233,0.0165,0.2397,1056.8125,0.181786,-387.064162,-387.055314,-387.05437,-387.096698,35.309,-2021.9162016791,-2035.0286297431,-2046.883529771,-1879.7069745541
gdb_125141,CC1=C(ON=C1)C1CN1,2.94388,1.35026,0.99767,2.7019,77.15,-0.2343,-0.0157,0.2186,1184.2525,0.136985,-417.981048,-417.972847,-417.971903,-418.014729,29.685,-1672.895695879,-1682.858656272,-1692.34157228,-1557.530676265
gdb_1783,CC1(CO)CC1O,4.95676,1.72855,1.56012,1.1297,60.4,-0.2527,0.0677,0.3205,835.1956,0.146501,-346.830523,-346.822237,-346.821293,-346.862654,30.218,-1546.6684954751,-1556.577490094,-1566.06166112,-1435.5743021151
gdb_65599,CC1(CC2CN2C1)C=O,3.53155,1.16557,1.14155,2.0912,78.57,-0.236,-0.0229,0.2131,1158.3015,0.17105,-403.141002,-403.1325,-403.131556,-403.174102,32.623,-1921.5298218951,-1933.9701878201,-1945.232091843,-1786.0518838131
gdb_70428,CC12NC1CC21COC1,2.7761,1.46473,1.26052,2.8436,78.51,-0.2276,0.0736,0.3012,1086.0496,0.171012,-403.082112,-403.07373,-403.072786,-403.11523,32.114,-1884.575816885,-1897.0914838901,-1908.353387913,-1749.109173965
gdb_21774,C1Cn2c1n[nH]c2=O,4.17089,2.19603,1.46545,3.8031,59.84,-0.2183,0.0201,0.2384,789.9429,0.098061,-394.783504,-394.776995,-394.776051,-394.815012,23.35,-1304.521557501,-1311.990797128,-1319.102356625,-1216.6684149741
gdb_72238,OC12CC3CCC1(O)C23,2.55505,1.90329,1.33981,1.7594,73.95,-0.2197,0.0597,0.2794,987.0147,0.160362,-423.001301,-422.993666,-422.992722,-423.03269,31.664,-1846.1371255811,-1858.2329890651,-1868.901897083,-1716.3230837331
gdb_3899,O=C1N=CON=N1,3.13062,1.68504,1.11853,1.7309,41.79,-0.2961,-0.057,0.2391,913.3757,0.038631,-391.518453,-391.509552,-391.508608,-391.558096,23.419,-906.057107555,-907.581326916,-911.728533897,-858.92176902
gdb_26739,c1cn(c(c1O)N)C=O,3.35005,1.2822,0.9319,3.7975,71.9,-0.2051,-0.0271,0.178,1166.4504,0.112921,-453.988036,-453.979376,-453.978432,-454.021586,31.243,-1540.9474959221,-1548.844696687,-1557.141620685,-1438.615210729
gdb_14939,O=CC1CCN=CO1,4.79488,1.50403,1.19377,0.3674,61.98,-0.2562,-0.0416,0.2146,951.8886,0.119299,-399.817703,-399.810419,-399.809475,-399.850378,25.772,-1486.5142277171,-1495.274880866,-1503.572432373,-1386.3826165871
gdb_75417,CC1=CCCC(=O)C=C1,3.14509,1.22052,0.92646,3.6401,87.92,-0.2347,-0.0664,0.1684,1272.3618,0.160065,-385.933213,-385.92475,-385.923806,-385.966421,32.202,-1940.0871455521,-1951.6640590931,-1962.332967111,-1811.6705662471
gdb_1247,CC(C)CCC=O,6.35602,1.06785,0.97244,2.8513,69.1,-0.2475,-0.0181,0.2294,1207.8775,0.169116,-310.940611,-310.931655,-310.930711,-310.974733,31.088,-1752.082939116,-1763.349235702,-1774.019398738,-1629.1231780751
gdb_84535,OC1C=CC2C(C=O)C12,2.46917,1.52936,1.24891,4.4811,74.2,-0.2274,-0.0146,0.2128,1047.4642,0.13594,-421.81984,-421.811858,-421.810914,-421.852465,30.389,-1732.6113348461,-1742.7123472191,-1752.195263227,-1616.943855894
gdb_77736,CC12C3CN=C(C1O)N23,2.41795,2.11402,1.38908,2.4498,73.68,-0.2494,-0.0493,0.2001,948.0023,0.136382,-417.915106,-417.907724,-417.90678,-417.946564,29.292,-1631.516497401,-1641.993387665,-1651.4763036731,-1514.7565252801
gdb_76288,NC1C(N)C(=O)OC1=N,2.38611,1.68541,1.11145,2.1967,66.07,-0.2572,-0.018,0.2392,1064.5674,0.126344,-471.239992,-471.231584,-471.23064,-471.273296,31.102,-1550.105362268,-1559.048620536,-1567.938540539,-1440.625122056
gdb_26051,OC(C#C)C1=CN=CN1,3.41876,1.20881,0.92301,2.2678,72.47,-0.2279,0.0059,0.2338,1194.5032,0.113156,-416.798804,-416.790564,-416.78962,-416.83226,30.415,-1558.8785655971,-1567.039947651,-1575.336871649,-1456.7433182301
gdb_64457,CC1(O)CCCNC1=O,2.23184,1.68039,1.2287,3.2223,75.31,-0.2395,0.0251,0.2646,1096.9951,0.172342,-440.340582,-440.331782,-440.330838,-440.373844,34.216,-1910.0922153521,-1922.344956086,-1933.606860109,-1774.4599100561
gdb_60606,CC(C1CC1O)C(C)=O,2.73983,1.01909,0.91766,2.7285,79.07,-0.235,-0.0054,0.2296,1386.8216,0.179413,-424.23095,-424.220464,-424.21952,-424.267182,37.836,-1989.9013200081,-2001.9852608211,-2013.840160849,-1849.755342475
gdb_43109,O=C1C2CCC3CN1C23,2.49041,2.09626,1.5938,3.8244,73.7,-0.2348,-0.0055,0.2292,902.2432,0.151162,-401.950856,-401.944147,-401.943203,-401.982059,26.967,-1802.5541154951,-1814.3424995691,-1824.418411582,-1679.256754612
gdb_34780,N#CC1C2OC(C#N)C12,2.20213,1.91525,1.24245,7.3137,66.05,-0.2878,-0.0206,0.2672,967.6871,0.089345,-415.571467,-415.564042,-415.563098,-415.60379,26.908,-1416.565171978,-1423.460868379,-1430.571800367,-1327.089918686
gdb_126814,CCN1N=CC=CC1=N,2.81797,1.53023,1.07477,2.2254,84.46,-0.2041,-0.0521,0.1521,1134.4693,0.149894,-398.147883,-398.139818,-398.138874,-398.180676,30.793,-1765.315221399,-1776.25207576,-1786.327987773,-1642.65540966
gdb_64668,OC1(CC#N)C2COC12,4.06472,1.05054,1.04252,4.8358,68.37,-0.2541,0.0298,0.2839,1174.3781,0.123502,-437.84393,-437.83578,-437.834836,-437.876978,30.412,-1599.123855312,-1608.23026592,-1617.120185923,-1490.0991866341
gdb_96825,CN=C1OC(C#N)C1O,2.83709,1.17105,0.98858,2.5298,69.51,-0.2759,-0.0158,0.2601,1213.7975,0.111078,-453.935327,-453.926256,-453.925312,-453.9699,31.274,-1507.872124041,-1515.511418607,-1523.808342605,-1406.181780555
gdb_20924,CCn1c(=O)[nH]nn1,3.4446,1.95295,1.35845,0.6922,59.29,-0.2485,-0.0229,0.2255,882.4621,0.108269,-412.046902,-412.039517,-412.038572,-412.079497,25.921,-1320.859381825,-1328.666848803,-1336.370776796,-1226.694753776
gdb_87074,CC1CC1(C)C#CC#C,4.05408,0.7121,0.67848,1.6838,102.21,-0.2251,-0.0079,0.2172,1723.2501,0.156185,-348.699295,-348.689191,-348.688247,-348.734207,37.402,-1929.977348053,-1940.5251468341,-1951.194054852,-1802.8860677561
gdb_81059,NC(=O)C12CC(N1)C2O,2.59439,1.43669,1.26269,3.2106,69.38,-0.2435,0.016,0.2596,1054.7071,0.136963,-455.106124,-455.097973,-455.097029,-455.139094,31.43,-1614.7061588001,-1624.6998671341,-1634.182783142,-1498.638956615
gdb_84918,OC1C=CCCC2CC12,2.19923,1.82276,1.28595,1.4946,83.51,-0.2439,0.0093,0.2532,1073.0385,0.184802,-387.082517,-387.074324,-387.07338,-387.114722,33.017,-2033.434129374,-2046.9575758331,-2058.812475861,-1891.01719677
gdb_23086,ON=C1C2C3CC1C23O,3.26621,1.26734,1.16167,0.725,72.84,-0.2253,0.0228,0.2481,1086.0982,0.123752,-437.776686,-437.768993,-437.768049,-437.808684,30.325,-1556.927640116,-1566.320822337,-1575.21074234,-1447.244086988
gdb_73333,OC12CCC3=CCC1C23,2.61169,1.98929,1.38635,1.5771,80.6,-0.222,-0.0022,0.2198,965.2648,0.161187,-385.849846,-385.842726,-385.841782,-385.88075,30.03,-1887.7736027491,-1900.1932608771,-1910.862168895,-1757.911242708
gdb_118117,CCCC(C)C1CC1O,3.10725,0.75232,0.67983,1.3676,89.88,-0.2525,0.0794,0.3319,1799.1283,0.226937,-389.483288,-389.472159,-389.471214,-389.520046,40.901,-2284.2362989851,-2299.4715899961,-2313.697846535,-2117.9344913141
gdb_52717,CC#CC(C)CCC#C,3.21799,0.61791,0.53596,0.87,94.82,-0.2426,0.0475,0.2901,2074.1037,0.178665,-349.906597,-349.895123,-349.894178,-349.945517,39.713,-2059.718598857,-2071.1838157961,-2083.038088315,-1921.7714128601
gdb_26036,CC(C#N)C1=CN=CO1,3.29789,1.13684,1.04946,3.3669,71.09,-0.2601,-0.0178,0.2423,1166.5504,0.113673,-416.853117,-416.845084,-416.84414,-416.886585,28.555,-1592.960461914,-1601.251738331,-1609.548662329,-1490.8327446551
gdb_95507,CC1(C)C=CCCC1O,2.14019,1.61417,1.18318,1.4539,87.15,-0.2387,0.0296,0.2682,1175.3267,0.205786,-388.314565,-388.30506,-388.304116,-388.347886,37.594,-2178.7037178921,-2193.1809780311,-2206.221870069,-2023.6161235601
gdb_113069,CC1C(CO)CC1CO,2.05007,1.11603,0.89434,2.6069,81.7,-0.2574,0.0732,0.3306,1427.9637,0.204534,-425.401731,-425.391225,-425.390281,-425.4373,38.601,-2096.7253146231,-2110.5738107441,-2123.6147027821,-1942.792336851
gdb_76460,CC1C(O)C1(C=O)C=O,1.81752,1.48744,1.15515,2.9699,71.63,-0.2454,-0.0322,0.2132,1157.3464,0.132564,-458.968207,-458.958619,-458.957675,-459.002645,34.121,-1689.0371098861,-1698.1297152961,-1707.612631304,-1574.251281079
gdb_84118,CC1=CC(O)C2OCC12,2.46103,1.67824,1.16617,3.168,76.67,-0.2415,0.0133,0.2548,1092.732,0.160239,-423.021336,-423.013256,-423.012311,-423.053871,31.297,-1858.7092683961,-1870.525890375,-1881.1941708841,-1729.614351862
gdb_50663,O=CC1CCCC11CO1,2.18443,1.59214,1.04961,3.2848,76.02,-0.2503,-0.0238,0.2265,1162.2432,0.158965,-423.029597,-423.021196,-423.020252,-423.06357,31.392,-1863.8931202451,-1875.5083118351,-1886.177219853,-1735.7005616531
gdb_48576,O=CC12CC(C1)(N2)C=O,4.96104,0.95317,0.91535,1.5639,71.87,-0.2547,-0.0607,0.1941,1251.4637,0.122721,-437.822845,-437.814527,-437.813583,-437.856804,29.667,-1585.892828047,-1594.893817143,-1603.783737146,-1477.4398200681
gdb_77951,OC1C2C(O)C1C21CN1,3.35206,1.35534,1.10768,3.7745,72.45,-0.2412,0.0612,0.3024,1101.0529,0.148414,-438.988803,-438.98115,-438.980206,-439.020426,31.26,-1689.6903467551,-1700.8857348241,-1710.961646837,-1566.40051598
gdb_106642,CCC12CC(=O)C1(C)O2,2.88051,1.24609,1.00163,3.1762,77.1,-0.2367,-0.021,0.2157,1244.9252,0.156163,-423.022401,-423.012914,-423.01197,-423.056918,34.589,-1859.3775654811,-1870.3112822971,-1880.9801903151,-1731.5263717851
gdb_20286,C12C3C1N1C4C1C3C24,4.15945,3.10636,2.89116,1.6072,64.79,-0.2388,0.0691,0.3079,585.8616,0.122474,-325.44812,-325.443597,-325.442653,-325.476346,20.388,-1527.949274496,-1538.443735012,-1546.741286519,-1425.537923169
gdb_28622,c1cc(ncc1N)C=O,5.21211,1.01983,0.85337,6.7904,83.37,-0.2281,-0.0534,0.1747,1270.6549,0.114243,-416.876404,-416.868755,-416.867811,-416.908541,29.03,-1607.573263997,-1616.1055038701,-1624.402427868,-1504.610332259
gdb_114905,OCC1CC2OCOC12,3.25648,1.20272,1.07932,1.0779,70.21,-0.2536,0.072,0.3257,1164.8825,0.160299,-460.140325,-460.13212,-460.131176,-460.173659,30.743,-1796.7000840341,-1808.437639879,-1819.106547897,-1667.850523519
gdb_26860,Cc1c(cnc(=O)o1)N,3.0021,1.46787,0.99334,6.9716,73.65,-0.219,-0.0683,0.1507,1124.6544,0.112039,-453.998607,-453.990043,-453.989099,-454.032711,30.608,-1547.580893561,-1555.5383351901,-1563.835259188,-1445.596248354
gdb_85328,OC1CC(=O)C2CCC12,2.3523,1.6829,1.13182,2.0892,74.52,-0.2349,-0.0185,0.2164,1092.5514,0.160127,-423.043096,-423.035002,-423.034058,-423.076058,31.327,-1872.363864236,-1884.1717010891,-1894.840609107,-1743.536894045
gdb_118073,CCOC(C)C(O)CO,2.23991,0.92699,0.77137,3.453,78.97,-0.2447,0.0727,0.3174,1610.3203,0.203023,-462.557414,-462.546141,-462.545197,-462.594693,40.309,-2057.7419455071,-2071.1085147161,-2084.149406754,-1904.6259844531
gdb_63622,CC1(C)CC1C1(C)CC1,2.6106,1.12268,1.07116,0.05,92.86,-0.2383,0.0814,0.3197,1350.9052,0.227289,-352.339306,-352.329007,-352.328062,-352.373975,40.176,-2330.5621509101,-2346.3189019001,-2360.545158439,-2163.20550061
gdb_110947,OCC1C2CC(CO)C12,2.65851,1.02255,0.88897,0.9614,78.59,-0.2472,0.0703,0.3174,1386.4147,0.182393,-424.176056,-424.166598,-424.165654,-424.210808,35.212,-1955.4548409621,-1968.1838610271,-1980.038761055,-1814.380150109
gdb_8518,CC12CC3(O)CN1C23,4.3701,1.84708,1.61983,2.0764,67.91,-0.225,0.0683,0.2933,842.1404,0.14149,-363.798328,-363.79095,-363.790006,-363.829475,28.721,-1610.6894736911,-1621.1688739911,-1630.652417508,-1496.484090709
gdb_10317,CCC(C=O)C(N)=O,2.49063,1.72169,1.09549,1.4946,65.84,-0.2544,-0.0466,0.2078,1079.8522,0.140261,-401.050747,-401.041684,-401.04074,-401.084964,32.04,-1632.4088151991,-1641.830235325,-1651.3137788421,-1519.873861175
gdb_26865,Cc1c([nH]c(=O)cn1)N,3.06925,1.42236,0.97874,5.7943,79.57,-0.2007,-0.0407,0.16,1152.3245,0.125483,-434.133569,-434.125281,-434.124337,-434.166198,31.424,-1619.999824724,-1629.019011581,-1637.9089315841,-1510.352039609
gdb_10458,C1CC1(CC=O)C#N,2.97944,1.53503,1.16565,3.4615,66.19,-0.2611,-0.0365,0.2247,1016.0809,0.11738,-362.672022,-362.663888,-362.662944,-362.705563,28.462,-1531.7739418511,-1540.0018398591,-1548.299391366,-1432.4417771871
gdb_71229,CC12CC3C(CC1)OC23,2.68838,1.78026,1.62947,1.5657,80.33,-0.2284,0.0869,0.3154,966.589,0.185081,-387.074515,-387.067319,-387.066375,-387.105449,30.618,-2028.4128023561,-2042.5618752881,-2054.416775316,-1885.1983058131
gdb_33213,c1cc(oc1)CCCO,5.3872,0.67089,0.6359,1.5804,79.03,-0.2129,0.0229,0.2357,1752.0161,0.159385,-423.052422,-423.043316,-423.042372,-423.087653,32.666,-1878.21601317,-1889.388810915,-1900.057718933,-1750.8128609
gdb_23817,c1c(=O)c(con1)F,3.37132,2.29917,1.36695,2.3205,52.92,-0.267,-0.081,0.186,773.906,0.059838,-458.537149,-458.531185,-458.530241,-458.567477,21.793,-1077.913624894,-1083.059198694,-1088.391770176,-1009.56785465
gdb_14167,CC1(O)C2CC1OC2,3.32399,2.26918,1.86902,1.5786,66.46,-0.2404,0.0799,0.3203,791.3143,0.155014,-384.919861,-384.912971,-384.912027,-384.950319,28.347,-1698.8808435691,-1710.555021005,-1720.631560527,-1577.609709247
gdb_22190,CC#CC(=NO)CCO,2.0071,0.88747,0.64237,1.5261,84.4,-0.2275,-0.0245,0.2031,1730.7406,0.14413,-439.015193,-439.004194,-439.00325,-439.053851,37.091,-1706.2503092651,-1715.3460522201,-1725.421964233,-1587.3750043051
gdb_107932,CC12CC3(CO)CC1N23,2.93698,1.4241,1.177,2.1793,78.66,-0.2455,0.0764,0.3219,1123.6609,0.171309,-403.099419,-403.091075,-403.090131,-403.132044,32.777,-1895.4361151481,-1907.9756274951,-1919.237531518,-1759.6601102911
gdb_19243,OC1C2CC2C1C#N,3.23954,1.99972,1.58095,4.0424,64.67,-0.2763,0.0209,0.2972,828.5349,0.119431,-362.642952,-362.635753,-362.634809,-362.674418,26.959,-1513.532255221,-1522.346874144,-1530.644425651,-1412.898009382
gdb_15021,C#CC(C#N)C1CC1,2.50612,1.83205,1.11495,3.9205,70.89,-0.2839,0.0148,0.2987,1032.3295,0.117557,-325.485106,-325.476979,-325.476035,-325.518008,29.393,-1551.15832237,-1559.39124045,-1567.688791957,-1451.6812031271
gdb_67569,CC12C3OC3C3C1CN23,2.92628,2.03961,1.51255,0.7295,73.87,-0.2287,0.0631,0.2918,903.7011,0.148958,-401.850691,-401.843977,-401.843033,-401.881329,28.147,-1739.6996765101,-1751.484923039,-1761.560835052,-1616.047773042
gdb_11440,OCC1CNC(=O)C1,4.54007,1.30005,1.1753,3.2754,64.36,-0.2367,0.0384,0.275,1030.9618,0.143682,-401.042641,-401.034738,-401.033794,-401.075228,28.969,-1627.322227245,-1637.4715578111,-1646.955101328,-1513.764433551
gdb_41966,C1OC2COCC1C=C2,2.25231,2.04053,1.79195,1.0303,74.66,-0.2384,0.0096,0.248,905.3639,0.162669,-423.021155,-423.014205,-423.013261,-423.052208,28.52,-1858.5956892671,-1871.121396416,-1881.790304434,-1728.570804395
gdb_131684,c1c(c(n[nH]1)CO)CO,1.98974,1.54419,0.91399,1.852,70.7,-0.2316,0.0236,0.2551,1235.5458,0.136845,-455.150649,-455.141537,-455.140593,-455.185686,32.327,-1642.645997025,-1652.0366692101,-1661.5195852181,-1527.875855943
gdb_67922,CC12OC(=N)C1C2C#C,2.07879,1.77233,1.17434,2.8889,77.7,-0.2502,0.0065,0.2567,1081.4314,0.122169,-400.69006,-400.681643,-400.680699,-400.722938,31.943,-1639.244898245,-1648.184391459,-1657.074311462,-1530.369576709
gdb_14327,O=C1CC2CCC2O1,4.31202,1.82542,1.54566,4.3348,63.75,-0.264,0.0157,0.2797,839.9841,0.132443,-383.781428,-383.774924,-383.773979,-383.812527,24.93,-1612.3555100861,-1622.4948005081,-1631.384720511,-1504.857570805
gdb_17919,CC1C2COC1CO2,3.22495,2.17991,2.07798,1.4095,66.1,-0.2414,0.0868,0.3283,780.4041,0.1562,-384.941512,-384.934859,-384.933915,-384.971961,26.56,-1712.467040928,-1724.2899379971,-1734.366477519,-1591.1902590251
gdb_72356,CC12OC=NC1C2C=O,2.47304,1.53446,1.21757,3.3249,69.99,-0.2452,-0.0261,0.2191,1053.364,0.123646,-437.891574,-437.883589,-437.882645,-437.924338,29.38,-1629.020894108,-1638.230843701,-1647.120763704,-1519.818012874
gdb_62452,CC1(C#N)C2CCOC12,3.59428,1.1745,1.14625,4.5829,76.7,-0.2548,0.0289,0.2838,1134.8942,0.148385,-401.954055,-401.945716,-401.944771,-401.987049,31.117,-1804.561516786,-1815.3270611901,-1825.402345694,-1682.3880245221
gdb_96437,OC1CCCOC1C=O,2.74642,1.38457,1.09651,3.8613,71.8,-0.2512,-0.0228,0.2284,1140.7051,0.159275,-460.173849,-460.165348,-460.164404,-460.207026,32.155,-1817.7366957501,-1829.288508931,-1839.957416949,-1688.788616322
gdb_33206,COCCc1ccc[nH]1,5.4393,0.6817,0.65408,1.9361,83.46,-0.1975,0.0456,0.2431,1757.0018,0.171591,-403.175674,-403.166321,-403.165377,-403.211176,33.571,-1943.2868139431,-1955.193169709,-1966.455073732,-1809.3161524791
gdb_92503,CC1CC2OCC2(O)C1,2.69137,1.36869,1.13439,0.7925,77.78,-0.2489,0.0625,0.3114,1175.4126,0.182777,-424.224631,-424.216034,-424.21509,-424.257681,33.727,-1985.9360906371,-1999.205395951,-2011.060295979,-1843.793379466
gdb_6532,CC1(O)CC1(O)CO,3.38643,1.54613,1.29459,1.2892,64.83,-0.2364,0.065,0.3015,996.4667,0.150523,-422.052499,-422.043161,-422.042217,-422.08567,34.875,-1645.4365295481,-1655.5739374431,-1665.650476965,-1525.611803471
gdb_35693,N#CC1COC11CCC1,2.33772,1.58145,1.13111,2.8545,75.81,-0.2625,0.015,0.2775,1109.9362,0.148061,-401.936776,-401.928574,-401.92763,-401.970225,30.536,-1793.718788775,-1804.5703019121,-1814.646213925,-1671.830813106
gdb_47855,C1CC=CNC(=O)OC1,2.42996,1.73911,1.15233,3.1971,74.96,-0.2241,0.0026,0.2266,1070.6078,0.150142,-439.126267,-439.118329,-439.117384,-439.158939,30.314,-1775.950243931,-1786.966791935,-1797.042076439,-1653.318670097
gdb_69021,NC12CC1(NC2=N)C#N,2.90631,1.3679,1.14735,4.0362,74.64,-0.2457,-0.0192,0.2265,1072.1307,0.113557,-412.961251,-412.953126,-412.952182,-412.993841,30.778,-1499.940410281,-1508.173328361,-1516.470252359,-1396.901549954
gdb_123300,C#Cc1cnn2c1CC2,3.63727,1.33639,0.98965,3.1072,83.04,-0.22,0.0091,0.2291,1138.4281,0.114142,-379.626258,-379.618831,-379.617887,-379.658448,27.988,-1587.2802504461,-1595.9524248261,-1604.249348824,-1484.6066003571
gdb_64861,CC1(CC(C1)C#C)C=O,3.95612,0.8962,0.83034,2.113,83.46,-0.2504,-0.0279,0.2224,1411.7058,0.156477,-385.861232,-385.851765,-385.850821,-385.895691,35.159,-1894.918420223,-1905.8653147281,-1916.534222746,-1767.2868546771
gdb_20024,CCN1CC1C1CN1,4.72601,1.11628,0.98589,0.6192,76.93,-0.2214,0.0772,0.2986,1242.1221,0.177294,-345.122626,-345.114072,-345.113128,-345.156185,31.475,-1801.575828964,-1813.9829369121,-1825.245468444,-1668.775471785
gdb_51980,C(C(=N)NC=O)NC=O,2.90348,1.09231,0.84276,4.2227,68.52,-0.25,-0.0232,0.2267,1308.5259,0.125398,-471.263973,-471.255094,-471.25415,-471.298259,31.171,-1565.153655597,-1573.801357126,-1582.691277129,-1456.289629223
gdb_4778,CCc1nc(co1)C,5.64006,1.27039,1.12226,1.046,71.27,-0.2268,0.0137,0.2405,1107.1733,0.14229,-363.915636,-363.907486,-363.906542,-363.948859,29.031,-1684.301299463,-1694.296262815,-1703.779806332,-1571.398625165
gdb_29089,CC1=COC(=N)C(=O)N1,3.04989,1.45018,0.98892,5.7779,73.57,-0.2183,-0.0407,0.1777,1135.7986,0.113173,-453.992886,-453.984872,-453.983928,-454.025671,29.86,-1543.9909145721,-1552.2934861511,-1560.590410149,-1441.1785849941
gdb_2571,C1C(N1)(C=O)C=O,4.06461,2.46426,1.72698,2.0186,52.2,-0.2605,-0.052,0.2084,692.9629,0.088765,-360.502298,-360.495547,-360.494603,-360.533163,23.243,-1192.785422434,-1199.214252139,-1205.73344314,-1114.016100191
gdb_84611,OC1C=CC2CC12C#N,2.55935,1.58418,1.24551,4.7362,74.56,-0.2574,-0.0146,0.2428,1025.0372,0.12501,-400.752693,-400.744823,-400.743879,-400.784998,30.011,-1678.5476694421,-1687.830410079,-1696.720330082,-1569.3127852491
gdb_72153,CC12CC3CC1CC3O2,2.63183,1.91715,1.78647,1.335,80.25,-0.2387,0.0946,0.3333,925.6799,0.186641,-387.097162,-387.090492,-387.089547,-387.127641,29.352,-2042.6239986791,-2057.1031413451,-2068.957413864,-1899.1239855411
gdb_85871,CC1OC(C)(C)C11CN1,1.99947,1.65072,1.26889,1.6685,81.98,-0.2393,0.0703,0.3095,1155.356,0.191875,-404.320834,-404.310968,-404.310024,-404.355062,37.436,-2034.0334004691,-2047.394949606,-2059.842845639,-1885.892330767
gdb_53197,CC#CC1C=CC2NC12,3.90579,0.96476,0.86766,1.3508,85.83,-0.2252,0.0115,0.2366,1392.1493,0.148011,-364.763295,-364.754668,-364.753724,-364.798591,31.515,-1821.5337527091,-1832.1192020301,-1842.195114043,-1701.0608098351
gdb_51946,N=COCC(=O)C1CO1,2.76225,1.01485,0.83128,2.5025,67.73,-0.256,-0.0489,0.207,1363.876,0.121699,-474.993338,-474.984067,-474.983123,-475.029909,31.194,-1556.202867221,-1564.605212731,-1573.495132734,-1449.132889078
gdb_18433,CC1CC2C(C#C)N12,2.99985,2.06463,1.60043,1.4644,74.06,-0.2273,0.0296,0.2569,866.2706,0.141498,-326.64362,-326.635971,-326.635027,-326.67509,29.582,-1650.284664082,-1660.5946369521,-1670.078180469,-1536.5379901791
gdb_38508,C1CC2=C(C1)C1OC1C2,3.59531,1.42442,1.12157,1.8553,80.37,-0.2223,0.0139,0.2362,1105.3399,0.161967,-385.895098,-385.887947,-385.887003,-385.926646,28.695,-1916.1696400171,-1928.5698453661,-1939.238753384,-1786.7113957721
gdb_38223,C1C2OC11CN=COC21,3.30681,1.82746,1.46939,1.0426,68.3,-0.2509,0.0123,0.2631,885.0472,0.126303,-437.809404,-437.803067,-437.802123,-437.839893,26.034,-1577.458479578,-1587.7025640031,-1596.592484006,-1466.828015369
gdb_73928,CC1=C(CCC1)NC=O,2.67838,1.21562,0.8562,3.3874,87.61,-0.2046,0.003,0.2076,1353.7059,0.171489,-403.20381,-403.194443,-403.193498,-403.238938,33.782,-1960.942407167,-1972.8399778071,-1984.101254321,-1826.7370573371
gdb_112323,OCC1NC(=O)C2CC12,2.82987,1.31024,0.99125,4.8192,72.26,-0.2351,0.032,0.2671,1187.4908,0.149168,-439.112467,-439.104227,-439.103283,-439.145471,31.336,-1767.290619731,-1778.117660017,-1788.19357203,-1644.867378885
gdb_39703,C1CC11C2C3C4C3N1C24,4.28493,1.59321,1.55155,1.5127,78.36,-0.2187,0.0834,0.3021,915.5008,0.149397,-364.69485,-364.688567,-364.687623,-364.725153,27.04,-1778.583899204,-1790.6402296211,-1800.716141634,-1654.9778038931
gdb_118549,CCCC(CC)OC=O,1.81225,1.00234,0.68047,4.0029,84.0,-0.274,0.0118,0.2858,1727.4843,0.202841,-425.467599,-425.45633,-425.455386,-425.505445,39.062,-2138.0580774351,-2151.4277841891,-2164.468676227,-1985.5539376561
gdb_19442,C1CC11CCC11CO1,3.05629,2.12125,1.57192,1.7139,71.96,-0.2543,0.0707,0.3249,875.7252,0.15361,-347.757331,-347.749996,-347.749052,-347.788914,28.578,-1733.5676585621,-1744.9632220021,-1755.039761524,-1613.258495537
gdb_102178,CCC(CC#N)C1CC1,2.20322,1.06582,0.77757,4.1686,86.6,-0.2892,0.0376,0.3269,1510.3806,0.193531,-367.225124,-367.215062,-367.214118,-367.260628,36.827,-2110.650366842,-2123.8895517241,-2136.337447757,-1963.5660222961
gdb_127545,CN1N=CC(=N)C(N)=N1,3.24792,1.46238,1.01501,1.7097,83.25,-0.1928,-0.0305,0.1623,1126.9456,0.125978,-430.241492,-430.233099,-430.232155,-430.274634,31.092,-1526.847368692,-1535.800039595,-1544.689959598,-1417.161305528
gdb_126111,CCC#Cc1cn[nH]n1,6.79999,0.66309,0.60872,0.8677,84.48,-0.2336,-0.0167,0.217,1787.8666,0.126009,-396.916359,-396.907839,-396.906895,-396.951322,29.842,-1620.374447597,-1629.2486798751,-1638.138599878,-1512.4472921601
gdb_131153,OC12CC1N1N=CN=C21,4.04491,1.55202,1.30092,2.7396,66.45,-0.2532,-0.024,0.2293,929.725,0.102989,-432.805544,-432.799055,-432.79811,-432.83628,25.524,-1414.503804913,-1422.8747749731,-1430.578075457,-1317.0391070331
gdb_42390,O=C(CC1CC1)C1CN1,3.19772,0.98242,0.82339,2.7836,80.33,-0.2514,-0.0245,0.2269,1432.0164,0.171002,-403.125839,-403.116699,-403.115754,-403.161672,33.163,-1912.0149029281,-1924.0549181111,-1935.316194625,-1778.251946943
gdb_109444,CCC1C(=O)CC11CC1,2.32747,1.359,0.95808,2.5902,83.46,-0.2365,-0.019,0.2174,1295.5778,0.180871,-387.090952,-387.081625,-387.080681,-387.125478,35.089,-2038.7271677891,-2051.539019042,-2063.39391907,-1897.766683574
gdb_38916,C1C2CC3OCC=CC123,3.11005,1.73235,1.25308,1.0991,83.05,-0.2198,0.0139,0.2337,1017.9762,0.161383,-385.86631,-385.859231,-385.858287,-385.897515,29.158,-1898.104910925,-1910.5502969221,-1921.21920494,-1768.431431093
gdb_77893,CC1C(O)C2N(C)C12C,2.06139,1.54566,1.35519,2.1573,82.85,-0.2196,0.0645,0.2841,1137.8821,0.192223,-404.301398,-404.29136,-404.290416,-404.335436,37.838,-2021.8371355451,-2035.090753134,-2047.538649167,-1873.576839133
gdb_128841,COCCc1[nH]ncn1,6.14413,0.69451,0.65184,2.3519,74.41,-0.2581,0.0114,0.2694,1697.7968,0.149197,-435.283151,-435.274242,-435.273298,-435.318584,30.74,-1713.521256048,-1723.927865304,-1734.003777317,-1592.2620443971
gdb_18492,N#CCC1OC2CC12,6.11529,1.24996,1.16778,5.4442,65.04,-0.2549,0.0327,0.2876,1008.4045,0.119032,-362.628836,-362.621779,-362.620835,-362.6606,26.125,-1504.674338177,-1513.578063378,-1521.875614885,-1404.22709002
gdb_56490,CC(C#N)C(C#C)C#C,2.10898,1.41824,0.88041,3.6688,80.56,-0.2778,0.0091,0.287,1266.5386,0.120631,-363.554124,-363.544242,-363.543298,-363.588998,35.502,-1690.619687584,-1698.640507622,-1707.530427625,-1583.252897684
gdb_11825,CC1C(O)CC11CN1,3.09658,1.82386,1.45347,1.0771,71.48,-0.237,0.0691,0.306,937.0555,0.165091,-365.021433,-365.013171,-365.012227,-365.053862,31.521,-1750.3472492221,-1762.049037054,-1772.718572581,-1623.575371006
gdb_95545,CC1CCC=CC2NC12,2.34521,1.62119,1.19892,1.3252,86.94,-0.2179,0.0162,0.2341,1143.7099,0.196882,-367.19648,-367.188077,-367.187133,-367.229121,33.55,-2092.6759990461,-2106.9562213591,-2119.404117392,-1943.7950962331
gdb_47568,O=C1COCC2CC2C1,2.54125,1.57645,1.08573,3.1077,75.36,-0.2319,-0.0216,0.2102,1119.1293,0.160896,-423.02599,-423.018165,-423.017221,-423.058466,30.537,-1861.629695282,-1873.606332056,-1884.275240074,-1732.497755717
gdb_110723,CC12OC=NC1C2CO,2.68356,1.51866,1.24134,2.5313,70.83,-0.247,0.0051,0.2521,1062.9309,0.148027,-439.078275,-439.069969,-439.069024,-439.111298,31.385,-1745.8348320031,-1756.620456695,-1766.695741199,-1623.423513828
gdb_15553,CC1OC=NC1C#N,3.29816,2.05656,1.42943,4.0783,61.4,-0.2772,-0.0072,0.27,843.7163,0.108183,-378.74814,-378.74091,-378.739966,-378.780396,25.703,-1430.934500569,-1438.84048646,-1446.545041962,-1337.173360807
gdb_110830,CCC1C2CC(C)(O)C12,3.1612,1.11929,1.01483,1.4538,85.99,-0.247,0.0734,0.3204,1324.831,0.20448,-388.269311,-388.259628,-388.258684,-388.303372,37.717,-2150.3064256061,-2164.6719891431,-2177.712881181,-1995.6831879341
gdb_82980,OC1C2CC3CCC1N23,2.59163,1.87141,1.54417,1.5998,76.45,-0.2115,0.0615,0.273,953.7096,0.174514,-403.118355,-403.111184,-403.110239,-403.149709,29.526,-1907.3186255721,-1920.594205976,-1931.85548249,-1770.745056776
gdb_96799,CN=C1OC(=O)N2CC12,3.19609,1.41034,1.04751,2.9541,69.82,-0.2739,-0.0236,0.2503,1109.2767,0.112884,-453.964451,-453.956731,-453.955786,-453.997139,28.089,-1526.147696157,-1534.634755382,-1542.931051871,-1423.274498206
gdb_57706,CC(C)(CCC=O)C#N,3.06012,0.76103,0.71931,3.2839,80.71,-0.2623,-0.0336,0.2287,1623.4451,0.16772,-403.180883,-403.170266,-403.169322,-403.217377,37.318,-1946.5555083241,-1957.6686927141,-1968.930596737,-1813.2073357881
gdb_7534,CC1NC1(C)CC=O,4.91518,1.0871,1.01906,2.544,72.72,-0.2452,-0.0265,0.2187,1199.3747,0.162786,-365.053702,-365.044371,-365.043427,-365.088059,33.178,-1770.596337143,-1781.6273178541,-1792.296853381,-1645.034296279
gdb_14503,OC1(C#N)C2CC1N2,3.78978,2.06147,1.57497,2.7288,62.45,-0.2612,0.0062,0.2674,791.7041,0.107927,-378.652497,-378.645751,-378.644807,-378.683159,25.939,-1370.917657282,-1379.127357529,-1386.831913031,-1276.156268174
gdb_7591,CC(C)C1(O)CC1C,2.64204,1.6161,1.38634,1.235,78.07,-0.2487,0.071,0.3197,1066.068,0.197725,-350.201615,-350.191788,-350.190844,-350.235301,37.149,-2011.67462729,-2025.060649278,-2037.50917282,-1865.943192148
gdb_5151,c1cocc1CC#N,5.86879,1.25331,1.12638,3.5286,63.12,-0.2412,0.0009,0.2421,999.3313,0.096921,-361.502015,-361.49523,-361.494286,-361.534033,24.317,-1425.435639202,-1432.732941363,-1439.84450086,-1338.518740103
gdb_112643,CC1N=C(N)OC1CO,2.06514,1.52319,0.96844,1.841,72.5,-0.2251,0.0513,0.2763,1235.2945,0.160107,-456.368247,-456.359077,-456.358133,-456.402425,34.399,-1778.848080493,-1789.979462644,-1800.648370662,-1650.167947408
gdb_105122,CCC1(CC1C#N)C#N,2.37698,1.22015,0.96496,2.5703,78.6,-0.3041,-0.0139,0.2902,1251.3571,0.13531,-380.894163,-380.884942,-380.883998,-380.928443,33.058,-1755.0504291771,-1764.3739578991,-1773.856873907,-1640.3173111261
gdb_120363,COCC1C=CCC1=O,3.15257,1.01362,0.80828,1.9386,78.28,-0.243,-0.0199,0.2232,1431.4973,0.158043,-423.044102,-423.034961,-423.034017,-423.079048,32.683,-1872.9951382901,-1884.14597322,-1894.814881238,-1745.413145955
gdb_59518,CC(C)C1OC2(C)CC12,3.43049,1.05653,0.91967,1.4682,86.3,-0.2276,0.0834,0.3111,1400.7218,0.203683,-388.267268,-388.257397,-388.256453,-388.30167,37.637,-2149.0244247191,-2163.2720165641,-2176.312908602,-1994.615167616
gdb_39345,C1CC23OC2COC3O1,2.81773,1.90269,1.39606,2.7698,66.78,-0.2624,0.0746,0.3371,932.8839,0.137854,-458.948593,-458.941655,-458.940711,-458.980147,27.023,-1676.7291483601,-1687.4846526201,-1696.967568628,-1560.1335835971
gdb_39094,C1C2CCC11COCC21,3.32729,1.60837,1.38875,1.6547,80.85,-0.2406,0.0855,0.3261,1004.7553,0.18694,-387.07563,-387.06875,-387.067806,-387.106613,29.043,-2029.1124748911,-2043.4598406671,-2055.314740695,-1885.9287262891
gdb_87827,CC1CC11OC2CC12O,2.89611,1.37991,1.17432,2.1302,76.18,-0.2245,0.0676,0.2921,1128.4127,0.157022,-422.960111,-422.951355,-422.95041,-422.993119,33.854,-1820.2900298711,-1831.682455766,-1842.350736275,-1691.491925094
gdb_48783,O=CC12NC1CN1CC21,3.6539,1.38024,1.22375,0.8331,72.95,-0.2356,-0.0425,0.193,1031.4198,0.137568,-417.966998,-417.959825,-417.958881,-417.998491,28.278,-1664.079194429,-1674.687234074,-1684.170150082,-1547.341185123
gdb_130921,O=CC1CC2=CN=NN12,3.53815,1.44034,1.16412,6.2438,68.94,-0.2599,-0.0542,0.2057,1012.2702,0.101748,-432.82429,-432.817126,-432.816182,-432.856803,25.582,-1426.2670886271,-1434.2144901121,-1441.918418105,-1329.9174742401
gdb_2049,CC1(O)C2CCC12,4.69817,2.3276,2.09372,1.2976,63.82,-0.2406,0.0769,0.3175,705.5747,0.148147,-309.68514,-309.678225,-309.677281,-309.715279,27.236,-1592.115207291,-1602.885144258,-1612.369315284,-1480.027039675
gdb_22886,CC1C=CC(O)C1=NO,2.15204,1.58414,1.08038,1.8094,76.91,-0.2458,-0.0083,0.2375,1152.7298,0.146558,-439.049312,-439.040264,-439.039319,-439.08301,33.952,-1727.6602888361,-1737.98030185,-1748.055586354,-1605.6725392361
gdb_23478,ON=C1CC2CC(O)C12,2.82593,1.31453,1.04672,2.1257,76.08,-0.2358,0.0081,0.244,1167.3385,0.146739,-439.008257,-438.999731,-438.998787,-439.041856,32.375,-1701.8979068411,-1712.545479553,-1722.621391566,-1579.84803385
gdb_41711,C1OCC23C=CCC2C13,3.84999,1.43473,1.23448,1.4917,80.13,-0.2235,0.0153,0.2388,1045.5554,0.162328,-385.891696,-385.884801,-385.883857,-385.922664,28.408,-1914.0348543991,-1926.595702052,-1937.26461007,-1784.212654934
gdb_107502,OCC12OC1CC21CN1,2.06573,1.85035,1.23649,1.4895,71.8,-0.2392,0.0502,0.2894,1054.7967,0.147286,-439.006331,-438.998085,-438.997141,-439.039073,31.704,-1700.6893245071,-1711.5125997391,-1721.588511752,-1578.101676303
gdb_4803,c1c(c[nH]c1CO)N,6.17214,1.19493,1.04554,1.8898,69.16,-0.1758,0.0374,0.2133,1098.866,0.132119,-379.944455,-379.936353,-379.935409,-379.977075,30.045,-1553.78130999,-1562.917213521,-1571.807761033,-1446.877621732
gdb_74323,CC1=CC(CC#N)CC1,3.24213,0.94001,0.76174,4.3692,86.64,-0.2416,0.0173,0.2589,1500.268,0.171374,-366.056164,-366.047022,-366.046078,-366.090615,33.636,-2004.9690661161,-2017.0084537901,-2028.270357813,-1870.5949163651
gdb_113542,CCC1CC11CCC1C,2.75437,0.99821,0.90883,0.1267,93.8,-0.2558,0.0888,0.3445,1491.3634,0.228216,-352.34431,-352.33418,-352.333236,-352.379438,38.523,-2333.7022059461,-2349.5650059571,-2363.791890005,-2166.6335822771
gdb_133737,CNC(C#C)C(F)(F)F,2.07876,1.39682,1.00848,2.4108,59.98,-0.2457,0.0313,0.277,1171.5871,0.107134,-548.26674,-548.257356,-548.256412,-548.3015,33.225,-1437.7429732191,-1445.185857468,-1453.4827814661,-1336.4837284161
gdb_37004,C1=CC23C=CC4C2C1N34,4.11359,2.045,1.62109,1.5831,75.87,-0.2107,-0.0193,0.1914,815.7195,0.12676,-363.513792,-363.508218,-363.507274,-363.543172,24.999,-1665.3109945961,-1676.0351234061,-1684.925043409,-1554.4966702501
gdb_26977,Cc1c(cco1)CC#N,3.10479,1.2334,0.95127,3.5513,75.2,-0.2258,0.0052,0.2311,1198.5719,0.124318,-400.799756,-400.791205,-400.790261,-400.834201,30.376,-1708.080125509,-1716.9355325171,-1725.82545252,-1600.1881105761
gdb_25777,Cc1cc([nH]c1)C(=O)N,4.24066,1.01813,0.83389,4.3015,80.48,-0.2152,-0.0153,0.1999,1352.4641,0.137415,-418.088046,-418.07936,-418.078416,-418.121625,32.325,-1740.0379038611,-1749.6965223891,-1759.179438397,-1624.6088783291
gdb_69782,CC12CC3(O)CC3C1O2,3.23175,1.43666,1.18353,1.0632,74.3,-0.2512,0.0702,0.3213,1085.4736,0.158641,-423.007539,-422.999446,-422.998502,-423.039491,32.67,-1850.0515267231,-1861.859991085,-1872.528899103,-1720.590772442
gdb_61016,CC(C=O)N1CC2CC12,2.9398,1.20162,0.95543,2.8222,79.74,-0.2212,-0.0228,0.1983,1267.1467,0.169389,-403.105279,-403.096287,-403.095343,-403.139618,33.361,-1899.113317888,-1911.246204403,-1922.508108426,-1764.412863457
gdb_71193,CC12CC3C1N3C2C=O,2.56942,1.70666,1.38465,3.7786,75.32,-0.2428,-0.0294,0.2135,997.3017,0.146731,-401.888687,-401.880766,-401.879821,-401.921136,30.33,-1763.542508474,-1774.5703516401,-1784.645636144,-1641.0270238051
gdb_38656,C1C2OC3C2CC=CC13,3.09335,1.85637,1.56677,1.7054,78.02,-0.2303,0.0194,0.2498,911.6835,0.163565,-385.883025,-385.876749,-385.875805,-385.913305,27.123,-1908.59372386,-1921.542999584,-1932.211907602,-1778.339798203
gdb_39669,C1CC(C1)C1COC=N1,3.87303,1.06099,1.02929,1.3842,78.83,-0.2464,0.022,0.2684,1248.1245,0.173359,-403.152205,-403.144134,-403.14319,-403.185822,30.17,-1928.559805222,-1941.2706275261,-1952.532531549,-1793.406289293
gdb_129023,N=C1C=C(NN=N1)C#C,3.90005,1.2234,0.93127,5.12,82.17,-0.2289,-0.0688,0.1601,1154.5302,0.089635,-411.727865,-411.720237,-411.719292,-411.760391,28.334,-1353.831214721,-1360.598899286,-1367.709203765,-1264.1231555901
gdb_17640,CC(C1CO1)C(C)=O,3.31801,1.35087,1.20606,2.408,68.02,-0.2442,-0.0174,0.2268,1080.478,0.150839,-384.940224,-384.931034,-384.930089,-384.975424,31.951,-1711.6588093361,-1721.8897160721,-1731.965628085,-1593.363322692
gdb_1907,CC12CC1C(=O)N2,5.94592,2.23038,1.91951,3.9568,58.22,-0.2431,0.0119,0.2549,684.8097,0.113757,-324.576206,-324.569924,-324.56898,-324.606,24.02,-1375.4965904551,-1383.9974548781,-1391.702637889,-1282.9402679731
gdb_10944,CC12CC1C(O2)C=O,4.50078,1.42045,1.28745,3.0919,65.78,-0.2418,-0.034,0.2078,974.4754,0.128245,-383.707881,-383.700114,-383.699169,-383.740387,28.334,-1566.204105663,-1575.550852218,-1584.440772221,-1459.5890715451
gdb_46096,C#CCC1=CC(=O)CC1,4.3532,0.88216,0.80365,3.5924,82.31,-0.2359,-0.0435,0.1924,1408.8032,0.134908,-384.699448,-384.690781,-384.689837,-384.733707,31.823,-1793.7401240811,-1803.411920298,-1812.894836306,-1679.3540185071
gdb_35744,N#CC1CCC2(CC2)C1,3.94911,0.99441,0.8801,4.2633,83.69,-0.2806,0.0386,0.3192,1345.1058,0.172838,-366.034899,-366.026472,-366.025528,-366.068824,32.14,-1991.625087231,-2004.1131438401,-2015.375047863,-1856.920867746
gdb_55071,NC(=O)C1CC1CC=O,3.46136,0.85744,0.78079,6.0055,74.3,-0.2426,-0.0164,0.2262,1469.1374,0.145473,-439.118119,-439.108125,-439.107181,-439.155067,34.359,-1770.837300599,-1780.563690099,-1790.639602112,-1650.888955249
gdb_124826,CC(O)CC1=NNC=N1,4.47729,0.96969,0.82885,4.2183,73.95,-0.2445,-0.001,0.2435,1370.7423,0.149473,-435.301595,-435.293173,-435.292229,-435.335228,31.309,-1725.0950320441,-1735.807238183,-1745.883150196,-1602.706304193
gdb_115846,CCC1COC2C(O)C12,2.76433,1.26252,1.13344,1.0496,77.09,-0.2346,0.0753,0.3099,1201.2296,0.182997,-424.208459,-424.199521,-424.198577,-424.242141,33.941,-1975.7880150891,-1988.843339834,-2000.6982398621,-1834.041889606
gdb_2793,OCC1NCC1=O,4.90412,1.98677,1.51964,2.6721,54.32,-0.2491,-0.0327,0.2163,775.8725,0.113407,-361.695007,-361.688047,-361.687102,-361.726474,24.688,-1313.369434401,-1321.444220213,-1329.148775715,-1221.606910804
gdb_106401,CC1(C)N2CC1(CO)C2,2.53245,1.2751,1.21039,2.9161,82.43,-0.2186,0.0686,0.2872,1196.7583,0.193078,-404.260755,-404.25102,-404.250076,-404.295328,36.672,-1996.3332872581,-2009.777040074,-2022.224936107,-1848.408708161
gdb_111045,COC1C2CC1(O2)C=O,1.99729,1.82988,1.14147,1.1854,70.14,-0.2507,-0.0469,0.2038,1087.6685,0.133388,-458.883516,-458.87495,-458.874006,-458.917208,30.983,-1635.8927451671,-1645.6266647751,-1655.1095807831,-1520.638794646
gdb_11910,CC1CC2(CO2)CO1,3.71517,1.73531,1.52911,1.7592,67.19,-0.2472,0.0781,0.3253,901.5636,0.15365,-384.927106,-384.919448,-384.918504,-384.959345,28.814,-1703.427146274,-1714.6193967981,-1724.69593632,-1583.273605481
gdb_4588,c1c(cnc(n1)O)N,5.96647,1.58564,1.25437,3.6957,64.07,-0.2121,-0.037,0.1751,892.0576,0.098345,-394.842058,-394.83549,-394.834546,-394.87258,25.15,-1341.264719487,-1348.696936083,-1355.80849558,-1252.792853086
gdb_25530,N=C1OC=C(OC=O)O1,5.74386,0.89869,0.81155,3.6369,59.9,-0.24,-0.0321,0.2079,1299.268,0.076182,-509.780821,-509.773255,-509.772311,-509.814379,26.484,-1286.8559241331,-1292.773334003,-1299.291269986,-1204.381161245
gdb_50402,N=C1OC(CC=C1)C=O,3.33496,1.22196,0.91499,1.4138,74.29,-0.2576,-0.0445,0.2131,1206.1598,0.124199,-437.912905,-437.904882,-437.903937,-437.946201,29.361,-1642.4062885871,-1651.592392838,-1660.481685332,-1533.537242141
gdb_70768,CC12CC3(C#N)C1NC23,3.92233,1.3169,1.12286,3.5731,78.69,-0.249,0.0142,0.2632,1087.9226,0.136536,-380.798967,-380.791309,-380.790364,-380.830894,29.798,-1695.314082413,-1705.6184077021,-1715.100696201,-1579.1044356851
gdb_78110,CC12CC(C)(O)C1C2O,2.25638,1.62679,1.15742,2.8181,78.63,-0.2303,0.0609,0.2912,1147.6624,0.180776,-424.205566,-424.196263,-424.195319,-424.238565,36.981,-1973.972631552,-1986.7989155121,-1998.65381554,-1831.7979174221
gdb_81665,CC1C2CC1OC(=N)O2,3.67133,1.33225,1.26107,4.8605,73.13,-0.241,0.05,0.2911,1064.2578,0.149015,-439.086429,-439.078899,-439.077955,-439.118366,29.766,-1750.9515403891,-1762.224112065,-1772.300024078,-1627.85874744
gdb_66763,CC12C3C4C3C1C=CC24,2.44079,2.28307,1.80771,0.2797,81.67,-0.2309,0.0174,0.2483,877.6318,0.161394,-348.71368,-348.707058,-348.706113,-348.744061,28.637,-1939.0040650181,-1951.7368501371,-1962.405130646,-1809.069541442
gdb_96047,CC1COCC1OC=N,2.63743,1.15087,0.90722,3.3827,77.62,-0.2515,0.0204,0.2719,1331.8404,0.17071,-440.286448,-440.27702,-440.276076,-440.32277,33.32,-1876.1226431461,-1887.981308228,-1899.243212251,-1742.41051539
gdb_126683,CCN(C)c1c[nH]nc1,3.05449,1.18518,0.95982,2.4865,81.89,-0.1802,0.0314,0.2116,1280.3644,0.17225,-399.335,-399.325792,-399.324847,-399.369402,34.009,-1882.390203038,-1894.3869201,-1905.648196614,-1747.369091508
gdb_61374,CC(NC(=O)C=O)C#C,2.6375,0.96502,0.82551,1.9545,73.78,-0.2546,-0.0801,0.1745,1409.7398,0.121067,-437.887191,-437.877368,-437.876424,-437.923515,34.194,-1626.270522161,-1634.327110212,-1643.217030215,-1519.301572967
gdb_75202,CC1=CCC2(O)CC12O,2.52722,1.6337,1.21163,2.2122,76.88,-0.2235,0.0214,0.2448,1080.5743,0.157571,-423.022174,-423.013233,-423.012289,-423.054949,34.934,-1859.2351209381,-1870.5114576681,-1881.1803656861,-1730.2908065641
gdb_106049,CCC12C3OC(C13)C2O,2.65569,1.57128,1.26844,2.097,73.79,-0.2336,0.0746,0.3082,1063.6132,0.159137,-422.963784,-422.955715,-422.95477,-422.996358,31.631,-1822.594870428,-1834.418395006,-1845.086675515,-1693.524426745
gdb_46513,C1CC2(CCC1=O)CO2,3.57934,1.21445,1.03891,2.8383,75.28,-0.2382,-0.0145,0.2237,1169.6978,0.160168,-423.04686,-423.038884,-423.03794,-423.079542,30.98,-1874.7258081121,-1886.6076910271,-1897.276599045,-1745.723135401
gdb_61505,OC(CC(O)C#C)C=O,3.88313,0.80807,0.70563,2.9744,72.55,-0.2577,-0.0529,0.2049,1530.812,0.132261,-458.927429,-458.917773,-458.916829,-458.962413,35.094,-1663.4485478841,-1672.498482682,-1681.98139869,-1549.005338991
gdb_36424,N#CCN1CC2CC2C1,4.11002,1.03464,1.01719,3.2436,79.23,-0.2329,0.0268,0.2597,1233.1165,0.161428,-382.070045,-382.061998,-382.061054,-382.103015,30.667,-1865.075347201,-1876.912676977,-1887.581584995,-1736.149230588
gdb_64208,CC1(C)CCC1C1CO1,2.75091,1.2017,1.09354,1.5996,85.37,-0.2629,0.0799,0.3428,1263.6761,0.204696,-388.266289,-388.256773,-388.255829,-388.300301,36.552,-2148.410093408,-2162.8804509481,-2175.921342986,-1993.7561077951
gdb_128853,COCCn1cncn1,3.66906,0.98778,0.87579,3.8285,73.59,-0.2556,0.014,0.2696,1358.4316,0.149234,-435.277123,-435.268446,-435.267502,-435.312293,30.13,-1709.7386317961,-1720.29082314,-1730.366735153,-1588.314385278
gdb_19639,O=CC12C3C4C(C13)N24,5.8686,1.80389,1.71207,2.8718,61.9,-0.2345,-0.0372,0.1973,749.7151,0.094693,-361.341611,-361.335515,-361.334571,-361.371978,22.889,-1324.7806855661,-1332.510341428,-1339.621900925,-1236.8277691081
gdb_133399,OC1=C(F)C=NOC1=N,2.39342,1.87604,1.05169,0.279,63.39,-0.2397,-0.0687,0.171,1000.4453,0.076971,-513.88847,-513.881439,-513.880495,-513.920071,26.523,-1245.575872077,-1251.828999262,-1258.346935245,-1161.9082145801
gdb_42000,C1OCC2=CCCCC12,3.26652,1.37191,1.02802,1.7235,84.37,-0.2317,0.0195,0.2512,1188.6423,0.186143,-387.116512,-387.108875,-387.107931,-387.148583,30.505,-2054.7662978291,-2068.6386392921,-2080.49353932,-1912.265279019
gdb_95565,CC1NCC=CCC1=O,2.30679,1.63516,1.0869,2.9431,81.17,-0.2194,-0.0092,0.2102,1155.676,0.172024,-403.16826,-403.159652,-403.158708,-403.201642,33.141,-1938.634462217,-1951.0083121881,-1962.270216211,-1803.333481673
gdb_133060,c1c(ncc(n1)F)CO,4.99489,0.99675,0.83526,2.9916,67.01,-0.2592,-0.054,0.2052,1255.9083,0.101156,-478.012436,-478.004761,-478.003817,-478.045427,27.677,-1459.69888562,-1467.325630006,-1475.029557999,-1363.7885275331
gdb_25543,c1c([nH]c(=O)[nH]1)NC=O,3.65433,1.17644,0.88994,6.6434,69.2,-0.1888,-0.0122,0.1766,1196.7158,0.10257,-470.085025,-470.077069,-470.076124,-470.117941,29.178,-1453.204794979,-1460.6545818271,-1468.357882311,-1356.852043047
gdb_26766,Cc1c(oc(n1)C#N)C,3.49119,1.1616,0.88114,5.645,78.91,-0.2503,-0.0565,0.1938,1263.6007,0.112076,-416.867288,-416.858659,-416.857715,-416.901,30.185,-1601.852891953,-1609.770173006,-1618.067097004,-1499.87828689
gdb_112559,CCC1CC(C)(O)C1O,2.5558,1.14795,1.00671,2.5896,81.68,-0.2426,0.0599,0.3025,1344.7759,0.203434,-425.42607,-425.41556,-425.414616,-425.460993,39.731,-2111.9982561741,-2125.8442422591,-2138.8851342971,-1957.659907588
gdb_49470,O=CC1C2CC(C#C)N12,2.20223,1.87543,1.33894,0.8907,74.49,-0.2454,-0.0383,0.2071,984.955,0.122575,-400.661122,-400.652903,-400.651959,-400.69406,30.566,-1621.086042803,-1630.1497827991,-1639.039702802,-1512.248371807
gdb_55414,CC(=O)N1CCCC1=N,2.61549,1.50421,0.98701,5.3203,77.86,-0.2376,-0.011,0.2267,1196.7777,0.160833,-419.268942,-419.260328,-419.259384,-419.302374,32.149,-1853.209152011,-1864.6900566751,-1875.358964693,-1724.316920884
gdb_21184,Cc1c(c[nH]n1)NC,3.30151,1.82481,1.19586,2.3182,71.54,-0.1857,0.0374,0.2231,1000.9435,0.143524,-360.059661,-360.051398,-360.050454,-360.09228,30.084,-1613.803173349,-1623.726600675,-1633.210144192,-1500.161293449
gdb_51529,O=CNC1CC(C1)C#N,3.76836,0.83007,0.76316,6.391,75.45,-0.2641,0.0127,0.2768,1469.4507,0.136651,-418.037399,-418.028664,-418.02772,-418.072199,31.148,-1708.256455538,-1717.8843261251,-1727.367242133,-1593.593618495
gdb_91622,CC1CC2OC1C(C)=C2,2.17938,1.90165,1.36713,1.6918,82.02,-0.2313,0.0202,0.2515,1055.5542,0.184016,-387.102447,-387.094314,-387.09337,-387.13466,32.54,-2045.940383744,-2059.5014807431,-2071.356380771,-1903.528471212
gdb_32095,CCc1cc(cnc1)O,3.01334,1.16189,0.89806,3.5495,82.49,-0.2283,-0.0188,0.2094,1309.1889,0.149032,-402.015745,-402.007402,-402.006458,-402.049166,31.524,-1843.272546996,-1854.0355813641,-1864.111493377,-1721.3670010751
gdb_47137,N=C1OCC=C1C1CN1,3.39448,1.33934,1.03734,3.5554,78.9,-0.231,-0.0333,0.1978,1137.1527,0.138497,-418.006481,-417.998917,-417.997972,-418.038792,28.871,-1688.855132276,-1699.217815902,-1708.700104401,-1572.630425332
gdb_51137,O=CNC12CC1C=CC2,3.91234,1.16457,1.07888,3.4223,77.69,-0.2315,0.0138,0.2454,1153.4093,0.148672,-401.969593,-401.96162,-401.960676,-402.002768,30.559,-1814.311751628,-1825.306964326,-1835.382876339,-1692.251838493
gdb_17305,CC12C(O)C1C1CC21,2.69186,2.40874,1.69739,1.3954,71.5,-0.2006,0.075,0.2756,847.5004,0.15312,-347.725321,-347.717771,-347.716827,-347.756444,30.028,-1713.481095472,-1724.7417444771,-1734.818283999,-1592.883278307
gdb_54580,NC(=O)C12CN3CC1C23,3.7914,1.35944,1.15218,2.8724,72.48,-0.2277,0.0203,0.248,1061.9427,0.137123,-417.961831,-417.954037,-417.953093,-417.994448,29.855,-1660.836855426,-1671.055211982,-1680.53812799,-1544.804166236
gdb_111123,COC1C2NC1C1NC21,3.49748,1.33018,1.21923,2.6943,74.99,-0.2259,0.0746,0.3005,1092.1705,0.16134,-419.109984,-419.102501,-419.101557,-419.142038,29.751,-1753.461576389,-1765.652193732,-1776.32110175,-1623.70463786
gdb_114441,OCC1CC2C3CC1N23,3.76357,1.23271,1.10098,2.5731,76.95,-0.2293,0.0737,0.303,1146.8589,0.173512,-403.110449,-403.102743,-403.101799,-403.14267,30.528,-1902.3575394181,-1915.2974025071,-1926.55930653,-1766.328020925
gdb_50327,O=CC1CC2CN3C2C13,3.11851,1.5188,1.47438,2.688,73.72,-0.2305,-0.0247,0.2058,965.0567,0.149437,-401.916596,-401.90949,-401.908546,-401.948395,27.97,-1781.0556571551,-1792.594920156,-1802.670832169,-1658.1322916361
gdb_76542,OC1C(O)C11OCC1=O,2.81346,1.27473,1.19867,1.8598,64.39,-0.2422,-0.0389,0.2033,1075.5278,0.110194,-494.855392,-494.847074,-494.84613,-494.888539,30.624,-1481.9114492021,-1490.023258045,-1498.320182043,-1379.430444376
gdb_4545,Cn1cc(cc1N)N,3.90061,1.66281,1.18198,1.9887,73.19,-0.1626,0.0595,0.2221,1004.3594,0.143461,-360.06441,-360.055772,-360.054828,-360.09715,31.766,-1616.78321359,-1626.471325041,-1635.954868558,-1503.217262279
gdb_65075,CC1(CO1)C1(CO1)C=O,2.10236,1.70604,1.26427,3.8137,68.62,-0.2599,-0.0429,0.217,1054.8121,0.132395,-458.925112,-458.916184,-458.91524,-458.958888,32.489,-1661.9946095311,-1671.501370881,-1680.984286889,-1546.7933697661
gdb_129269,N=C1ON=C(NC=O)O1,5.95884,0.99733,0.85434,3.7031,60.96,-0.2535,-0.0419,0.2116,1226.3585,0.077179,-505.943316,-505.935792,-505.934848,-505.976194,26.555,-1227.947889249,-1233.891026988,-1240.408962971,-1144.686230075
gdb_121605,C(CO)NC(=O)C(=N)N,3.18198,0.88515,0.77079,2.5431,71.64,-0.243,-0.025,0.218,1492.6139,0.147653,-472.443676,-472.433561,-472.432617,-472.480282,35.755,-1677.57628551,-1687.225491403,-1697.301403416,-1556.797118244
gdb_4479,Cc1c(nc(o1)O)O,3.56561,1.88936,1.24457,1.1138,56.88,-0.1979,0.0318,0.2297,903.022,0.095405,-435.780618,-435.773197,-435.772253,-435.81212,27.032,-1326.9098236031,-1333.806775022,-1340.918334519,-1239.157082516
gdb_28849,OC1=CC=CC(=N)N=C1,3.22077,1.37548,1.02083,3.4166,82.81,-0.2184,-0.0743,0.1441,1114.2086,0.114138,-416.825142,-416.817641,-416.816697,-416.857256,28.848,-1575.4058976391,-1584.031008844,-1592.327932842,-1472.4285331941
gdb_128386,CNC1=NON=CC1=N,2.74039,1.55284,0.99735,2.9232,75.92,-0.2272,-0.0683,0.1589,1125.1385,0.112587,-450.060752,-450.05241,-450.051466,-450.094477,29.848,-1425.702330527,-1433.798451645,-1442.095375643,-1323.119669243
gdb_42229,O=C(C#N)C1C2CCN12,4.16704,1.12101,1.01775,3.8463,73.84,-0.2634,-0.0949,0.1686,1150.7788,0.112653,-416.769762,-416.761961,-416.761017,-416.802945,28.44,-1540.6544492191,-1549.0913077241,-1557.388231722,-1438.3478918951
gdb_16604,O=C1CC2CN2C1=O,3.33851,2.38466,1.53287,5.0373,58.37,-0.2438,-0.0887,0.1551,779.2669,0.095765,-398.608293,-398.601827,-398.600883,-398.639348,24.009,-1355.4501879411,-1362.9470379641,-1370.058597461,-1267.672974003
gdb_79203,CN1C2C3CC(O3)C12C,2.35482,2.03476,1.45126,1.5752,78.38,-0.2115,0.0758,0.2873,989.3666,0.171003,-403.077167,-403.069099,-403.068155,-403.109416,31.838,-1881.47278488,-1894.1854897111,-1905.447393734,-1745.460836639
gdb_59709,CC(C)C1OCC2CC12,2.9504,1.26136,0.99982,1.4008,85.4,-0.2466,0.086,0.3326,1287.6914,0.206372,-388.295042,-388.286002,-388.285058,-388.328589,35.278,-2166.4528596851,-2181.2219115091,-2194.262803547,-2011.5070823871
gdb_51526,C#CC1CN(C1)CC=O,5.38428,0.69556,0.66754,2.4352,80.47,-0.2356,-0.0284,0.2072,1650.1201,0.145099,-401.890653,-401.881388,-401.880443,-401.925781,33.182,-1764.776191168,-1774.960662238,-1785.035946742,-1643.94180311
gdb_102838,OCC(OC=O)C1CO1,2.74101,0.99671,0.7966,2.3044,66.21,-0.2745,-0.0034,0.2712,1393.0286,0.133929,-496.084046,-496.0748,-496.073856,-496.119671,32.129,-1625.0512721741,-1634.357858153,-1643.840774161,-1510.754272878
gdb_53252,CC#CC1CC1(O)C#C,4.15729,0.77947,0.76126,1.0583,87.93,-0.228,0.0254,0.2534,1566.1559,0.131734,-384.611963,-384.601725,-384.600781,-384.648705,36.31,-1738.8424992161,-1747.5284787941,-1757.011394802,-1626.0144984891
gdb_32666,CCn1ccccc1=O,2.85744,1.48662,1.05987,3.6791,82.4,-0.2108,-0.034,0.1768,1145.3274,0.14983,-402.026826,-402.018826,-402.017882,-402.059543,30.6,-1850.2259742251,-1861.20424418,-1871.280156193,-1727.8786619681
gdb_59106,CC1OC(=O)C1N(C)C,2.09557,1.60017,1.01505,4.0487,75.82,-0.2296,0.0069,0.2365,1216.4474,0.169303,-440.29852,-440.288896,-440.287952,-440.33297,34.991,-1883.6979317941,-1895.433605112,-1906.695509135,-1748.81110719
gdb_785,c1[nH]nc(n1)O,9.69787,3.94239,2.80294,2.8755,39.4,-0.2392,0.0082,0.2475,424.4139,0.064531,-317.433049,-317.428506,-317.427562,-317.460725,16.443,-892.646612716,-897.794069043,-902.534899538,-834.014054283
gdb_33804,C#CC12OC(C=C1)C=C2,3.63691,1.55396,1.38158,1.8866,74.44,-0.2263,-0.0245,0.2018,943.4226,0.112034,-383.417724,-383.410845,-383.409901,-383.4486,28.599,-1617.2983984791,-1626.3150753,-1634.611999298,-1514.16039173
gdb_105809,CCC12C3CC3C1N2C,2.38953,1.45654,1.22238,0.7844,86.25,-0.2056,0.0692,0.2748,1177.247,0.19301,-367.1194,-367.110242,-367.109298,-367.153031,35.509,-2044.307605326,-2058.1140583441,-2070.561954377,-1896.0479364231
gdb_33847,C#CC12CC1C1CC1O2,4.07244,1.32992,1.18789,1.7854,78.73,-0.2317,0.0307,0.2624,1060.1669,0.135538,-384.617828,-384.610402,-384.609458,-384.649365,30.308,-1742.522839501,-1752.9733743871,-1762.456290395,-1626.4286544291
gdb_116303,COC1CCCC1OC,2.16746,1.32415,0.94502,1.3547,82.56,-0.2393,0.0751,0.3144,1362.4786,0.205175,-425.416878,-425.406714,-425.40577,-425.452758,36.336,-2106.2301934461,-2120.2932976451,-2133.334189683,-1952.4923709731
gdb_13303,C1C=CCN1CC#N,5.76742,1.27107,1.08603,4.2813,70.45,-0.2254,0.0095,0.2348,1048.8541,0.131435,-342.787564,-342.780124,-342.77918,-342.819813,26.913,-1592.006648234,-1601.558590232,-1610.449137744,-1485.126177809
gdb_77397,CC1C2(O)C3CC2C13O,2.14528,2.01178,1.25812,2.6078,75.18,-0.2423,0.057,0.2993,1038.2277,0.157685,-422.951187,-422.94261,-422.941666,-422.983586,33.781,-1814.6901395551,-1826.194889561,-1836.863797579,-1685.509881797
gdb_72776,OC12COC1=NC1CC21,2.8224,1.82933,1.50827,3.0072,68.34,-0.2417,-0.0054,0.2363,905.4875,0.125297,-437.830516,-437.823549,-437.822605,-437.861517,28.153,-1590.706449586,-1600.555203341,-1609.445123344,-1480.397269985
gdb_55650,CC(=O)CC(C)(O)C=O,2.38982,1.26104,1.12998,2.8495,72.56,-0.2466,-0.0328,0.2138,1205.7865,0.154547,-460.202533,-460.192232,-460.191288,-460.238037,36.878,-1835.7361639061,-1846.158460887,-1856.827368905,-1708.248297921
gdb_32038,COC1=CC=NC(=N)O1,2.98491,1.47393,0.99291,3.5796,75.06,-0.2178,-0.0476,0.1703,1130.0581,0.113198,-453.973177,-453.965233,-453.964289,-454.006218,28.731,-1531.6233396911,-1539.9698369001,-1548.2667608981,-1428.9716524171
gdb_101428,CC(CO)C1CCC1C,2.57606,1.02979,0.82486,1.3856,88.8,-0.262,0.0758,0.3377,1507.0672,0.227981,-389.48276,-389.472142,-389.471198,-389.51818,39.831,-2283.904974233,-2299.4609223431,-2313.687806391,-2116.76355952
gdb_25863,NC(=O)C1=CNC(=N)O1,4.19056,1.1325,0.89155,0.7494,69.53,-0.2092,-0.0275,0.1817,1204.1936,0.101568,-470.065923,-470.057525,-470.056581,-470.099346,30.336,-1441.218118061,-1448.390545931,-1456.094473924,-1345.1835131921
gdb_64217,CC1(O)CCC1C1CO1,2.78627,1.22105,1.10497,0.6521,78.27,-0.2528,0.078,0.3308,1210.7502,0.181055,-424.195919,-424.186661,-424.185716,-424.229683,35.443,-1967.9190522291,-1980.7735740941,-1992.627846613,-1826.2243824841
gdb_33570,C#CC1(CCCO1)C#N,2.21725,1.58098,1.19987,4.2803,74.92,-0.2763,-0.0053,0.271,1081.6747,0.123435,-400.722902,-400.714336,-400.713392,-400.756562,31.37,-1659.853548823,-1668.6995431961,-1677.589463199,-1551.468939325
gdb_98649,OCC(=N)N1CC(=O)C1,4.78887,0.85225,0.73831,2.1965,72.56,-0.2468,-0.0499,0.1969,1453.1309,0.134422,-455.138073,-455.129127,-455.128182,-455.172585,32.064,-1634.754443841,-1644.24928252,-1653.731571019,-1519.6548605341
gdb_49347,N=CN1C(=O)COC1=O,2.36412,1.87036,1.05118,2.9772,62.11,-0.2811,-0.0448,0.2363,1034.286,0.090002,-489.957256,-489.949701,-489.948756,-489.989935,26.686,-1385.299536053,-1392.112401266,-1399.222705745,-1295.535628621
gdb_115768,CCC1COC1CC=O,3.32482,0.82439,0.70191,3.8183,79.92,-0.2444,-0.0207,0.2237,1630.8796,0.18039,-424.219262,-424.209126,-424.208182,-424.256549,35.036,-1982.5669948161,-1994.8705637791,-2006.7254638071,-1843.083039278
gdb_11309,OC1CCN(C1)C=O,5.54694,1.23094,1.04877,3.8841,66.04,-0.2394,0.0258,0.2653,1082.2105,0.143298,-401.031245,-401.023318,-401.022374,-401.064133,28.55,-1620.171134681,-1630.305405031,-1639.788948548,-1506.802221196
gdb_43870,N=C1CC2(CC3NC23)O1,4.87402,1.11938,1.06986,3.412,74.24,-0.2451,0.0299,0.2749,1142.9278,0.13684,-417.958672,-417.951335,-417.950391,-417.990635,28.971,-1658.854554495,-1669.359682664,-1678.842598672,-1542.411474419
gdb_83468,OC1C2CCC12CC=O,2.98312,1.05652,0.95534,3.8697,76.52,-0.2383,-0.0202,0.2181,1291.7134,0.157733,-423.000464,-422.991444,-422.9905,-423.035054,33.165,-1845.6119005481,-1856.838664067,-1867.507572085,-1717.806515009
gdb_31978,CNc1ncc(o1)CO,4.60644,0.90288,0.79693,2.7143,73.68,-0.2017,0.0204,0.2221,1434.9762,0.136384,-455.169442,-455.160266,-455.159321,-455.204044,32.235,-1654.438773662,-1663.789285271,-1673.27157377,-1539.395666165
gdb_100012,CC(O)(CO)C1(C)CC1,2.48874,1.20673,1.115,2.3096,80.71,-0.252,0.0627,0.3147,1256.8358,0.203475,-425.412861,-425.402401,-425.401457,-425.447654,40.516,-2103.7094897931,-2117.5868513281,-2130.627743366,-1949.289565037
gdb_38399,C1C2CC3(OC4CC34)C12,4.0659,1.31056,1.28949,1.4038,78.74,-0.2308,0.0794,0.3103,1058.4216,0.159786,-385.815015,-385.807832,-385.806888,-385.846441,29.592,-1865.9168367701,-1878.2969618311,-1888.965869849,-1736.3820364271
gdb_5634,CCn1cccc1C,3.0606,1.91605,1.30655,2.0834,78.55,-0.1907,0.0482,0.2389,990.425,0.166287,-327.972849,-327.964552,-327.963608,-328.005598,30.901,-1856.536204729,-1868.2166572551,-1878.886192782,-1730.221153065
gdb_49997,O=CC1NC11CC2OC12,3.52159,1.09199,1.02282,4.0165,70.86,-0.2505,-0.0287,0.2218,1181.3965,0.12296,-437.815748,-437.808009,-437.807064,-437.848487,29.09,-1581.439396674,-1590.8037134811,-1599.6930059751,-1472.220827715
gdb_104884,CCC1(CCOC1)OC,2.34433,1.32434,1.11603,1.8454,81.18,-0.2388,0.076,0.3148,1247.9389,0.204871,-425.423536,-425.413457,-425.412512,-425.459057,36.875,-2110.4081483681,-2124.5245908321,-2137.564855361,-1956.445050164
gdb_54735,NC(=O)C1C2C3OC3C12,3.07132,1.5046,1.46268,4.3234,67.28,-0.2286,0.0397,0.2683,953.9938,0.123891,-437.827113,-437.819532,-437.818588,-437.859269,29.671,-1588.571036459,-1598.0344996881,-1606.924419691,-1478.986629753
gdb_130314,c1c(c(no1)N)CC#N,3.24422,1.25973,0.9819,2.6818,67.35,-0.2442,-0.0144,0.2299,1132.4948,0.102203,-432.874874,-432.866988,-432.866044,-432.907863,28.793,-1458.009003883,-1465.50334387,-1473.207271863,-1361.95808378
gdb_64761,CC1(CC#C)OCC=C1,3.29273,1.14178,1.07026,1.9469,83.04,-0.2324,0.0114,0.2438,1212.8074,0.156892,-385.863384,-385.854209,-385.853265,-385.897354,34.619,-1896.268819591,-1907.3989467241,-1918.067854742,-1768.3304021441
gdb_7662,CC1(O)C2OC1C2O,3.22902,2.25246,1.57321,2.9749,60.67,-0.2456,0.0479,0.2935,818.9776,0.129163,-420.802313,-420.795071,-420.794126,-420.833122,29.006,-1488.7851827881,-1498.460744059,-1507.350664062,-1380.8492422251
gdb_57431,CC(C)(C)C1OC1C#C,2.56979,1.21819,1.05831,1.6535,84.79,-0.257,0.019,0.2761,1258.7512,0.178509,-387.040962,-387.030666,-387.029722,-387.07591,38.819,-2007.357992879,-2019.5617879111,-2031.416687939,-1866.6623174621
gdb_72988,OC12CNC1C2(O)C#C,2.74912,1.55966,1.22041,2.0233,71.56,-0.2272,0.0215,0.2487,1027.9953,0.122315,-437.785195,-437.776753,-437.775808,-437.81764,33.038,-1562.267114197,-1571.190292177,-1580.079584671,-1452.864057592
gdb_81602,CC1C2CC1N2CC#C,4.52356,0.92781,0.88327,1.4595,86.61,-0.2195,0.0493,0.2687,1391.6536,0.169576,-365.893324,-365.884552,-365.883608,-365.926981,34.003,-1902.7855005561,-1915.0570665601,-1926.318970583,-1767.9131086591
gdb_69176,CC12NC1C(=O)C21CN1,2.18981,1.8782,1.25878,5.093,73.96,-0.2315,-0.0232,0.2083,1030.2076,0.135283,-417.943,-417.934794,-417.93385,-417.975612,31.144,-1649.020233447,-1658.9800562951,-1668.462972303,-1532.984406712
gdb_60977,CC(C=O)N1CC1(C)C,2.34595,1.16339,0.95207,2.5755,83.83,-0.2364,-0.0217,0.2147,1361.9925,0.190019,-404.337802,-404.327039,-404.326095,-404.374048,38.821,-2044.680973181,-2057.479646745,-2069.927542778,-1897.8062166411
gdb_98952,CCC(=N)NC(=O)C=O,3.39761,0.88526,0.70839,2.4841,73.17,-0.2579,-0.0977,0.1602,1545.7148,0.134483,-455.194162,-455.184537,-455.183593,-455.229709,33.319,-1669.950796142,-1679.01955621,-1688.502472218,-1555.50068465
gdb_125657,Cc1c2c([nH]n1)OCO2,3.3298,1.5858,1.09279,1.9116,67.63,-0.1942,0.032,0.2262,1047.0968,0.114236,-453.928674,-453.921051,-453.920107,-453.960916,27.992,-1503.697306664,-1512.245234262,-1520.54215826,-1400.544239699
gdb_85264,CC1OC(=O)C2(CC2)O1,2.82049,1.51734,1.10975,3.0804,69.7,-0.2571,0.0041,0.2612,1105.5985,0.135122,-458.998593,-458.990466,-458.989522,-459.031475,30.565,-1708.1045983601,-1718.1139944191,-1727.5969104271,-1592.342365549
gdb_96774,CN=C1N2CC2C1(C)O,2.32199,1.5133,1.18597,1.584,78.81,-0.2344,0.0056,0.2399,1141.8405,0.1572,-419.160169,-419.150735,-419.149791,-419.194011,34.93,-1784.953115554,-1795.919462838,-1806.588370856,-1656.318163117
gdb_66785,OC12C3C4C3N3C1C2C43,3.446,2.05956,1.77522,1.1918,68.69,-0.2248,0.0658,0.2905,798.7098,0.126486,-400.65705,-400.651279,-400.650335,-400.686727,25.372,-1618.5308261551,-1629.1307081831,-1638.020628186,-1507.6468483101
gdb_54350,C1C(CN1)(C#N)C(=O)N,2.01234,1.81591,1.11837,0.6839,69.65,-0.2396,-0.0039,0.2357,1078.1597,0.124845,-434.082799,-434.073778,-434.072834,-434.118461,31.936,-1588.141192794,-1596.700415554,-1605.590335557,-1480.396642476
gdb_33013,CNCc1ncncn1,3.95824,1.09353,0.96182,0.4465,74.56,-0.2268,-0.0524,0.1744,1241.2204,0.138558,-414.225659,-414.217464,-414.21652,-414.259529,29.176,-1665.516190039,-1675.482287977,-1684.965203985,-1549.90957946
gdb_97605,CC(CC=O)C#CCO,4.46526,0.53716,0.50419,2.9417,83.03,-0.2455,-0.0262,0.2193,2132.8121,0.155129,-422.998666,-422.987572,-422.986628,-423.037778,37.084,-1844.4836393661,-1854.408949219,-1865.077857237,-1719.515849525
gdb_111173,CCC1C2CC1C2C#C,2.60544,1.1919,0.94181,0.6992,89.86,-0.2527,0.0458,0.2985,1333.5029,0.182225,-349.872714,-349.86391,-349.862966,-349.906267,34.415,-2038.45671141,-2051.5973773791,-2063.452277407,-1897.1416846101
gdb_38887,C1C2CC3OCC3=CC12,3.61727,1.44277,1.1517,1.6914,81.13,-0.2322,0.0123,0.2445,1079.1057,0.161897,-385.861276,-385.854215,-385.853271,-385.89257,28.897,-1894.946030619,-1907.4027117781,-1918.071619796,-1765.328399088
gdb_90758,OC1CN2C1CCC2=O,2.64216,1.58984,1.25907,3.8512,72.19,-0.2374,0.02,0.2574,1038.1252,0.149502,-439.105317,-439.097488,-439.096544,-439.138049,29.915,-1762.8039303811,-1773.888876866,-1783.964788879,-1640.2100070871
gdb_20184,C1C2C3COCC1C23,3.32242,2.58423,1.98714,1.44,70.24,-0.2339,0.0888,0.3227,751.1113,0.157439,-347.775915,-347.769914,-347.76897,-347.805626,25.093,-1745.229285818,-1757.4619462641,-1767.538485786,-1623.7454259451
gdb_50363,O=CC1OC2CCC2O1,3.18109,1.25679,1.24818,3.8012,68.44,-0.243,-0.0348,0.2082,1076.1313,0.135407,-458.952608,-458.944716,-458.943771,-458.986174,28.863,-1679.2485969951,-1689.4054576691,-1698.8877461681,-1563.91558034
gdb_115013,COC1CC=CC11CC1,2.26295,1.60935,1.05134,0.9606,85.52,-0.2201,0.0258,0.2459,1202.8301,0.182483,-387.078217,-387.069374,-387.06843,-387.112108,33.727,-2030.735840674,-2043.851406283,-2055.706306311,-1889.376888244
gdb_63420,CC1(C)NC(C=C1)C#N,3.11144,1.20441,1.0996,3.4257,81.32,-0.2389,-0.0059,0.233,1185.5437,0.159128,-382.090289,-382.0813,-382.080356,-382.12385,34.161,-1877.778639397,-1889.0248556951,-1899.693763713,-1749.223380603
gdb_45819,O=C1CC=CC2OCC12,2.39034,1.94249,1.19452,2.6887,73.13,-0.2432,-0.0221,0.2211,1015.8871,0.137162,-421.83366,-421.82625,-421.825305,-421.866206,28.161,-1741.2835092261,-1751.7434567471,-1761.225745246,-1625.566457063
gdb_5605,Cn1cccc1CO,3.31348,1.82998,1.19657,3.3125,71.46,-0.1908,0.0507,0.2415,985.5691,0.142315,-363.886164,-363.877657,-363.876713,-363.920573,29.753,-1665.807354215,-1675.578296854,-1685.061840371,-1553.648905591
gdb_100147,CC(O)(CO)CCC=O,4.07035,0.67525,0.6649,4.4178,76.3,-0.245,-0.0148,0.2302,1728.0787,0.178531,-461.371428,-461.36043,-461.359486,-461.408139,39.179,-1941.3766765471,-1953.1387052431,-1964.9936052711,-1801.275252153
gdb_118835,CCC1CC1(O)CCO,4.30965,0.6786,0.65085,0.5176,82.96,-0.25,0.0677,0.3176,1824.0305,0.203202,-425.410129,-425.399128,-425.398184,-425.446512,40.083,-2101.9951352051,-2115.5330143711,-2128.5739064091,-1948.572949759
gdb_54959,CC1(NC1C(N)=O)C#N,3.13991,1.07802,0.95819,3.5698,71.84,-0.2626,-0.0136,0.249,1238.7907,0.123273,-434.088192,-434.078686,-434.077742,-434.12291,33.667,-1591.525348831,-1599.780229726,-1608.670149729,-1483.188430017
gdb_81006,CC1C2CC1(O)CC2O,2.43755,1.50989,1.24408,2.3012,77.98,-0.2465,0.0739,0.3204,1111.0884,0.182669,-424.215898,-424.207099,-424.206154,-424.248559,35.098,-1980.4560545401,-1993.5986030361,-2005.4528755551,-1838.0692423681
gdb_36969,C1CC1COCC2CC2,6.08551,0.57378,0.56265,0.7355,88.0,-0.247,0.0918,0.3389,2065.7214,0.205017,-388.252401,-388.242538,-388.241594,-388.288755,35.905,-2139.6952484161,-2153.9478603331,-2166.988752371,-1986.510888881
gdb_46458,O=C1NCC2(OC12)C#C,4.1555,1.19141,1.06568,3.9593,69.1,-0.247,-0.0073,0.2398,1094.2014,0.100478,-436.664833,-436.657164,-436.65622,-436.69702,29.0,-1487.081495853,-1494.7126328021,-1502.416560795,-1390.887503698
gdb_39021,C1OC2=NCC3NC3C12,3.04593,1.81001,1.3327,4.8311,72.23,-0.2329,0.0285,0.2615,952.9172,0.139588,-417.974567,-417.967892,-417.966948,-418.005495,26.881,-1668.82881005,-1679.7493491771,-1689.232265185,-1551.7362581591
gdb_87921,CC1CC11COC(=O)N1,4.08575,1.07505,0.97196,5.1895,72.8,-0.2419,0.0545,0.2964,1242.8165,0.14814,-439.124426,-439.116032,-439.115088,-439.1576,31.556,-1774.7949998621,-1785.5254037621,-1795.6013157751,-1652.478435546
gdb_120907,CCCC1CC2C(C)C12,3.04311,0.89175,0.80281,0.2068,93.1,-0.2451,0.0832,0.3283,1600.3709,0.228981,-352.334287,-352.324345,-352.323401,-352.369388,37.85,-2327.4126832391,-2343.3934549421,-2357.62033899,-2160.3271168271
gdb_79412,CC1C2C3CC2(O3)C1=O,2.7022,1.63248,1.26434,3.4626,74.4,-0.246,-0.0361,0.2099,1020.2354,0.134247,-421.688968,-421.681208,-421.680264,-421.721157,30.075,-1650.4879769981,-1660.7282963691,-1670.2112123771,-1534.5469041221
gdb_20551,CC(C)c1nnon1,4.49047,1.55763,1.25927,2.9153,62.15,-0.314,-0.067,0.247,954.1034,0.117799,-395.938642,-395.93104,-395.930096,-395.971143,27.094,-1401.529428829,-1410.089906607,-1418.387458114,-1300.928440967
gdb_7324,CCCC(=O)C(=O)N,4.58844,1.05248,0.8697,1.1662,65.63,-0.2392,-0.0607,0.1785,1306.3647,0.140129,-401.060421,-401.051064,-401.05012,-401.095378,32.522,-1638.4793372651,-1647.716269745,-1657.199813262,-1526.408739901
gdb_115908,OCC1COC2CC1C2,3.2602,1.22908,1.0706,2.6183,77.64,-0.2329,0.0722,0.3051,1191.4275,0.184658,-424.204101,-424.195998,-424.195054,-424.236633,32.158,-1973.053330867,-1986.632625627,-1998.487525655,-1830.585570034
gdb_58286,CC(O)C(C)NC(C)=O,2.2282,1.06504,0.93807,2.4716,79.54,-0.2466,0.0288,0.2754,1418.5798,0.19125,-441.530186,-441.5188,-441.517855,-441.567673,40.339,-2028.7278118741,-2041.1349198221,-2053.582188346,-1882.3757703311
gdb_41481,C1OC23COCC2CC13,3.12892,1.6532,1.34065,1.6035,74.01,-0.2367,0.0646,0.3013,993.3698,0.161519,-422.992841,-422.985759,-422.984815,-423.024301,28.421,-1840.8283994411,-1853.271275402,-1863.9401834201,-1711.058910732
gdb_406,C1CC1(C#N)O,6.09849,3.15469,2.5059,3.5524,47.42,-0.2828,0.0136,0.2964,521.6025,0.084237,-285.282853,-285.276998,-285.276054,-285.311886,21.226,-1095.60561364,-1101.708138665,-1107.63496117,-1025.069836986
gdb_75991,CC1C(C#N)N(C)C1=O,2.18532,1.57125,1.02795,2.6634,74.78,-0.2652,0.0028,0.2679,1162.1139,0.135072,-418.046775,-418.037366,-418.036422,-418.081455,32.646,-1714.139979922,-1723.3449094431,-1732.8278254511,-1599.4018417991
gdb_104762,OCC1(CO)OC1C#N,3.01362,1.10639,0.91795,1.545,66.17,-0.2745,-0.0144,0.2601,1243.1729,0.122751,-474.995416,-474.986276,-474.985332,-475.029652,32.727,-1557.5068309231,-1565.991380112,-1574.8813001151,-1448.971619265
gdb_98454,COC(=O)C1(COC1)O,3.28943,1.16539,0.99962,3.7699,65.18,-0.2519,-0.0069,0.2449,1210.5083,0.133535,-496.098829,-496.089318,-496.088373,-496.134484,32.818,-1634.3277377211,-1643.468033815,-1652.950322314,-1520.049563695
gdb_45590,O=C1CC2OCCNC12,2.65216,1.64585,1.28193,3.6774,72.18,-0.2167,-0.0191,0.1976,1021.8151,0.149447,-439.079222,-439.07178,-439.070836,-439.111171,29.41,-1746.4290830261,-1757.756875494,-1767.832787507,-1623.3438201851
gdb_37568,C1C2N3C1C21COCC31,3.8318,1.6277,1.41033,1.5175,75.63,-0.2289,0.0763,0.3053,942.8938,0.149565,-401.818455,-401.81182,-401.810876,-401.849586,26.974,-1719.471296386,-1731.3061161261,-1741.382028139,-1596.128754855
gdb_105193,CCC1(CC1C)C(N)=O,1.86721,1.47657,1.03358,3.3283,83.28,-0.2412,0.033,0.2742,1290.093,0.193069,-404.384381,-404.374004,-404.37306,-404.419369,38.863,-2073.9097148921,-2086.9506069301,-2099.398502963,-1926.2455520301
gdb_30759,c1c(c(c([nH]1)CO)O)N,3.16082,1.16465,0.89301,3.2111,73.05,-0.1863,0.0333,0.2197,1269.7773,0.136902,-455.161745,-455.152498,-455.151553,-455.196004,34.029,-1649.608836889,-1658.914795359,-1668.397083858,-1534.350493805
gdb_18330,O=C1COC2CCC12,3.20155,2.31926,1.58139,2.0433,63.58,-0.2401,-0.029,0.2111,813.0683,0.131427,-383.747427,-383.740703,-383.739759,-383.778812,25.443,-1591.0195765771,-1601.020815019,-1609.911362531,-1483.7011048701
gdb_65706,CC1(CC1C=O)OC=N,2.61724,0.99882,0.8822,2.1348,76.79,-0.2582,-0.0324,0.2258,1371.8463,0.144588,-439.078629,-439.069097,-439.068153,-439.11354,34.105,-1746.0569701891,-1756.0732688471,-1766.1491808601,-1624.8303890061
gdb_111296,COC1C2NC2(C)C1O,3.26293,1.22651,1.07099,2.5558,75.91,-0.2262,0.0701,0.2963,1211.1138,0.169852,-440.230401,-440.221117,-440.220173,-440.264117,34.799,-1840.952646223,-1852.901672601,-1864.163576624,-1705.605230013
gdb_30272,CC1CCC2=C1C=CO2,2.91579,1.56173,1.07044,0.7776,81.68,-0.2056,0.0243,0.2299,1132.7055,0.161823,-385.931491,-385.923846,-385.922902,-385.963621,30.012,-1939.0065750541,-1951.0967909571,-1961.765698975,-1809.9135410471
gdb_40331,C1NC1C12C3C4C(C13)N24,4.62854,1.3116,1.25936,1.124,74.79,-0.2115,0.0615,0.273,1027.0247,0.136971,-380.710805,-380.703893,-380.702949,-380.742499,27.388,-1639.991633955,-1650.7640809581,-1660.246996966,-1523.63577763
gdb_93274,CC1COC(=N)C1(C)O,2.26219,1.6563,1.22004,2.4754,75.55,-0.2663,0.0221,0.2884,1102.3709,0.170458,-440.316082,-440.306875,-440.305931,-440.349396,35.349,-1894.718244852,-1906.715589423,-1917.977493446,-1759.118570024
gdb_22167,CC(=NO)CCCOC,5.30737,0.5036,0.48709,1.117,84.18,-0.2402,0.0162,0.2564,2281.7722,0.190552,-441.440803,-441.429311,-441.428367,-441.479225,39.273,-1972.6391749271,-1984.9797669211,-1997.427662954,-1826.873854299
gdb_14184,CC12CC3N1CC23O,2.78182,2.30101,2.17916,1.4917,68.64,-0.2403,0.0743,0.3146,775.5972,0.141649,-363.773962,-363.766769,-363.765825,-363.804744,28.445,-1595.399589397,-1605.9950788621,-1615.478622379,-1480.9651656301
gdb_133062,CCc1cccc(n1)F,2.78465,1.2613,0.92152,2.6817,78.27,-0.25,-0.0279,0.222,1250.8385,0.136765,-426.052093,-426.04416,-426.043216,-426.085316,29.756,-1769.5214142261,-1779.6531745401,-1789.136090548,-1654.2643261601
gdb_83716,CN1C2COC2CC1=O,2.73144,1.64466,1.1783,3.618,72.57,-0.2427,0.0296,0.2724,1055.6762,0.149037,-439.113737,-439.105764,-439.10482,-439.146554,29.64,-1768.0875561611,-1779.08214135,-1789.158053363,-1645.546971132
gdb_54032,CC(=O)N(C=O)C1CC1,2.17959,1.56701,0.97583,1.6065,74.19,-0.2636,-0.0294,0.2343,1206.4398,0.146082,-439.12176,-439.112539,-439.111595,-439.156266,33.24,-1773.122060868,-1783.3335148251,-1793.4094268381,-1651.64133854
gdb_44637,O=C1CC2C3OCC3C12,2.95299,1.65692,1.48972,2.8457,70.8,-0.2418,-0.0262,0.2156,933.882,0.136647,-421.784734,-421.777768,-421.776824,-421.816541,27.486,-1710.5820038921,-1721.3205654091,-1730.803481417,-1594.401222578
gdb_61207,CC(CC#C)N(C)C=O,1.77542,1.40005,0.95106,3.9313,81.68,-0.2406,0.0322,0.2728,1319.7279,0.168006,-403.142766,-403.132148,-403.131203,-403.179255,37.625,-1922.636747771,-1933.749304652,-1945.010581166,-1789.2854376901
gdb_69655,CC12CC3(CCO3)C1O2,4.19276,1.15738,1.08118,3.3533,75.84,-0.2323,0.0721,0.3044,1186.5232,0.157993,-422.974272,-422.965966,-422.965022,-423.007374,31.659,-1829.1761848201,-1840.8509897651,-1851.519897783,-1700.4370658891
gdb_25809,Cc1cnc(o1)C(=N)N,4.1221,1.13114,0.89377,1.6262,77.09,-0.23,-0.0297,0.2003,1266.2549,0.12536,-434.118235,-434.109817,-434.108873,-434.151473,31.031,-1610.3776017181,-1619.3152124051,-1628.205132408,-1501.111969584
gdb_57056,CC(C#N)N1CCC1C,2.29392,1.16779,1.11756,3.1597,83.39,-0.2351,0.0325,0.2676,1280.1791,0.181839,-383.27156,-383.261752,-383.260808,-383.306394,35.785,-1991.185203422,-2003.694595337,-2015.549495365,-1850.0578018131
gdb_98814,COC(=O)C1CCC1=O,3.08718,1.13958,0.9359,1.964,70.86,-0.2515,-0.0321,0.2195,1274.8741,0.133876,-459.003765,-458.994527,-458.993582,-459.039362,31.862,-1711.3500749081,-1720.662308468,-1730.144596967,-1597.291529032
gdb_61401,CC(C)(C)CC(O)C=O,3.04657,0.86372,0.81074,2.1608,83.44,-0.2724,-0.0367,0.2357,1544.0311,0.201692,-425.446799,-425.435814,-425.43487,-425.483286,40.599,-2125.0058902351,-2138.5538095451,-2151.594701583,-1971.6489657251
gdb_75710,CC12CCC1C(=O)C2O,2.17437,1.7076,1.29997,2.13,75.31,-0.241,-0.0301,0.2109,1063.4207,0.157727,-423.018888,-423.009981,-423.009037,-423.052334,33.485,-1857.1731263641,-1868.4707984001,-1879.139706418,-1728.649870529
gdb_13110,CCCC1NCC1=O,4.305,1.06518,0.90624,2.5443,73.09,-0.2416,-0.0232,0.2184,1305.4731,0.164604,-365.062221,-365.053472,-365.052527,-365.096209,31.37,-1775.942086314,-1787.338277263,-1798.007185281,-1650.148494629
gdb_75067,CC1=CCC(=O)C1C#C,1.94207,1.82145,1.03012,2.84,80.76,-0.2402,-0.0239,0.2163,1159.0964,0.13367,-384.692033,-384.683155,-384.682211,-384.726135,32.906,-1789.087144846,-1798.6265366641,-1808.109452672,-1674.6025203591
gdb_816,C1C(=NO)C=CN1,7.07707,1.99273,1.57507,2.4693,61.8,-0.1873,-0.0122,0.1751,733.962,0.103108,-340.601771,-340.595453,-340.594509,-340.631769,23.572,-1242.934686696,-1250.523780542,-1257.635967548,-1156.883750017
gdb_29343,Cc1c[nH]c(c1C#N)O,1.97553,1.9082,0.9765,4.9175,75.04,-0.2101,0.0086,0.2187,1137.2987,0.113427,-416.872722,-416.864185,-416.863241,-416.905878,31.269,-1605.2627758591,-1613.2377877401,-1621.534711738,-1502.939275792
gdb_84287,OC1C=C2CCN3C1C23,2.99186,1.70454,1.56259,2.016,77.03,-0.225,-0.0168,0.2082,928.4941,0.14983,-401.877743,-401.870754,-401.86981,-401.908855,28.735,-1756.6750499781,-1768.2877315321,-1778.363643545,-1633.3205857761
gdb_83698,CC1=CC2COC2C1O,2.74133,1.60373,1.19086,2.5332,76.9,-0.2421,0.015,0.2571,1079.0647,0.160405,-423.022551,-423.014534,-423.01359,-423.054977,31.177,-1859.4716918311,-1871.3278468771,-1881.9967548951,-1730.3083768161
gdb_80789,OC1C2OC1(C#C)C2=O,2.0603,1.87111,1.17682,1.4471,67.24,-0.2532,-0.039,0.2141,1012.2234,0.086246,-456.457376,-456.449564,-456.44862,-456.489702,29.478,-1369.1712997351,-1375.824150153,-1382.935082141,-1279.802095464
gdb_107000,CC1C(C)C2(CO)CN12,2.8198,1.24319,1.02826,2.6774,81.55,-0.234,0.0769,0.3109,1263.7584,0.193886,-404.307732,-404.298247,-404.297302,-404.341535,36.289,-2025.8117775511,-2039.4124076171,-2051.859676141,-1877.4040165241
gdb_19096,C1C2C3CN4C1C2C34,3.6321,2.80014,2.78327,1.6181,69.65,-0.2046,0.0786,0.2832,647.3316,0.146011,-326.633713,-326.62869,-326.627745,-326.662366,22.449,-1644.067932419,-1656.0257439231,-1665.508659931,-1528.5535656631
gdb_127919,CN=c1c(=O)[nH]nc[nH]1,2.69588,1.57906,1.00209,5.1011,74.08,-0.2265,-0.0345,0.192,1118.2992,0.114261,-450.148545,-450.140525,-450.13958,-450.18132,29.389,-1480.793228164,-1489.09140718,-1497.387703669,-1377.61443333
gdb_84497,CC1C=CC2(CN2)C1C,2.93754,1.35125,1.09419,1.4347,88.65,-0.2193,0.0166,0.2359,1204.7265,0.195036,-367.203994,-367.19517,-367.194225,-367.237096,35.029,-2097.3911016721,-2111.4071426961,-2123.85441122,-1948.7994805081
gdb_50455,O=CC1CCC(=O)C=C1,4.4899,0.95185,0.82249,0.7376,76.97,-0.2492,-0.0678,0.1814,1332.2041,0.135872,-421.871012,-421.862763,-421.861819,-421.904987,30.099,-1764.7222253941,-1774.655692864,-1784.1386088721,-1649.9018835921
gdb_115586,CCC1(C)OCC1OC,2.5003,1.11262,1.01828,1.9609,82.46,-0.2421,0.0759,0.318,1367.3569,0.203027,-425.407603,-425.396971,-425.396026,-425.443514,38.412,-2100.4100474711,-2114.179477458,-2127.2197419871,-1946.691677777
gdb_40905,C1CC2(O1)C1OCOC21,3.77679,1.288,1.26394,1.4551,67.22,-0.2223,0.0526,0.2749,1044.8562,0.136198,-458.900519,-458.892918,-458.891974,-458.9332,28.059,-1646.5622806941,-1656.9017464871,-1666.3846624951,-1530.673918574
gdb_61329,CN(CC#CC#N)C=O,4.29898,0.61598,0.61381,3.9405,81.64,-0.2702,-0.0589,0.2113,1774.0467,0.111442,-416.811485,-416.802021,-416.801076,-416.847211,31.891,-1566.836007226,-1574.2293182641,-1582.525614753,-1466.1252052891
gdb_107602,OCC12CC1COC2=O,2.72764,1.59911,1.16091,4.4605,67.92,-0.266,0.0005,0.2665,1051.7153,0.13737,-458.993266,-458.985493,-458.984549,-459.025607,29.607,-1704.7618579171,-1714.993392162,-1724.47630817,-1588.660142737
gdb_41639,C1CC2C3C4C3C(=C1)C24,3.47315,1.89268,1.56541,0.8814,83.84,-0.2071,0.0036,0.2107,899.0074,0.162304,-348.674759,-348.668544,-348.6676,-348.70477,27.58,-1914.580787229,-1927.5689685111,-1938.237876529,-1784.4140853231
gdb_57777,CC(O)C#CC1(C)CN1,3.4545,0.70977,0.65737,1.4211,86.72,-0.2353,0.0257,0.261,1787.707,0.168639,-403.096089,-403.08558,-403.084636,-403.132797,37.699,-1893.3465101781,-1904.52746554,-1915.789369563,-1760.132624568
gdb_128993,c1cncc2c1[nH]nc2,4.1431,1.64074,1.1753,2.16,75.93,-0.2376,-0.0386,0.1991,953.4611,0.106591,-395.797958,-395.792018,-395.791074,-395.828122,23.909,-1546.419374402,-1555.135474412,-1562.839402405,-1448.851765046
gdb_12360,CN1CCC=CC1=O,3.17392,2.18332,1.34638,4.0169,71.61,-0.2319,-0.0293,0.2026,907.5683,0.144054,-363.910936,-363.903415,-363.902471,-363.942691,27.875,-1681.352007163,-1691.741673676,-1701.225217193,-1567.528149653
gdb_28117,Cc1nc2c(o1)C=CC2,5.05154,1.27759,1.03273,1.027,80.11,-0.199,-0.0197,0.1793,1127.714,0.125681,-400.792714,-400.785415,-400.784471,-400.824499,27.883,-1703.661207131,-1713.302255407,-1722.19217541,-1594.100018258
gdb_58976,CC(O)C1=CC(=N)OC1,3.63265,1.02257,0.8386,2.6929,77.98,-0.2439,-0.0323,0.2116,1357.5939,0.147624,-439.110098,-439.101322,-439.100378,-439.143967,32.659,-1765.8040509101,-1776.294746372,-1786.370658385,-1643.9236053491
gdb_27607,c1cnc(cc1O)C#N,3.54768,1.228,0.91223,5.2174,74.9,-0.275,-0.0625,0.2125,1162.085,0.091621,-415.682246,-415.675214,-415.67427,-415.713845,26.6,-1486.0799914891,-1493.222298927,-1500.333230915,-1396.150421681
gdb_51530,O=COC1CC(C1)C#C,5.26515,0.71394,0.69834,3.3791,77.0,-0.2692,0.0058,0.275,1588.6997,0.133874,-421.80302,-421.794043,-421.793099,-421.837997,32.208,-1722.0566334661,-1731.533274384,-1741.016190392,-1607.865055682
gdb_2979,OC(C#C)C1CC1,5.11871,1.83625,1.58062,1.265,62.52,-0.2658,0.0299,0.2957,804.307,0.123487,-308.46104,-308.453483,-308.452539,-308.492593,27.81,-1451.833060305,-1460.423031006,-1468.721210022,-1354.003152187
gdb_17763,C#CCC1C2CC1C2,5.31373,1.24256,1.19995,0.7147,77.85,-0.2574,0.0585,0.316,1059.5011,0.154311,-310.580761,-310.573481,-310.572537,-310.612576,28.577,-1759.444247195,-1770.8749511391,-1780.951490661,-1639.53668993
gdb_12599,CC1C(=N)OCC1=O,3.12575,2.12326,1.32637,1.272,62.53,-0.2596,-0.0415,0.2182,886.1922,0.118476,-399.838822,-399.831235,-399.830291,-399.871263,27.269,-1499.766590288,-1508.33710821,-1516.634659717,-1399.488142052
gdb_33737,N#CC12CC(C1)C1OC21,3.30583,1.52741,1.30015,4.3932,72.16,-0.2773,0.0173,0.2947,973.1354,0.126434,-400.71491,-400.70832,-400.707376,-400.745802,26.901,-1654.838496895,-1664.9244490521,-1673.814369055,-1544.7169424851
gdb_65496,CC1(CC2(C1)CC2)C=O,3.90763,0.98843,0.92005,2.7433,84.08,-0.2446,-0.0197,0.2248,1345.1427,0.18071,-387.081275,-387.072044,-387.0711,-387.115471,35.072,-2032.6547631961,-2045.5268553131,-2057.381755341,-1891.4872010111
gdb_74765,CC1=CC2CC1C2C#N,3.98748,1.1336,1.05753,4.3115,82.43,-0.2374,-0.0094,0.2281,1183.8361,0.148869,-364.803073,-364.795285,-364.794341,-364.835239,30.375,-1846.494805711,-1857.6067350831,-1867.682647096,-1724.0577596671
gdb_119334,OCCC12C3C4C1N4C23,4.97571,0.95044,0.92022,1.0491,74.24,-0.2115,0.0658,0.2773,1295.2009,0.146959,-401.812418,-401.804419,-401.803475,-401.845556,30.259,-1715.683024553,-1726.6619220171,-1736.73783403,-1593.5998935851
gdb_98969,CCC(=N)NC(=O)CO,5.15089,0.70942,0.63083,4.0965,75.24,-0.2599,-0.0229,0.2369,1754.5664,0.157973,-456.386412,-456.376205,-456.375261,-456.422637,35.789,-1790.246781478,-1800.7274367961,-1811.396344814,-1662.851159316
gdb_117885,CCC#CC(O)CCO,3.95773,0.52948,0.48981,0.7027,85.51,-0.2494,0.0385,0.2879,2285.0395,0.179398,-424.193819,-424.182231,-424.181287,-424.233233,39.617,-1966.6012833291,-1977.9937092241,-1989.848609252,-1828.452039434
gdb_75448,CC1=CCCC1(C)C#C,2.15938,1.51594,1.22253,0.5558,90.4,-0.2333,0.0242,0.2575,1165.9618,0.180907,-349.946838,-349.937184,-349.93624,-349.980697,36.961,-2084.9701885261,-2097.5774718451,-2109.432371873,-1943.8471794801
gdb_23860,CC(=O)CC(F)(F)F,3.87022,1.31542,1.205,3.9291,47.59,-0.2634,-0.0283,0.2351,986.1864,0.089305,-530.132772,-530.124436,-530.123491,-530.167412,28.236,-1269.7958369501,-1276.118617634,-1283.229549622,-1184.3259736051
gdb_37043,C1C23CCC12OCCC3,2.70771,1.73702,1.43089,1.5044,81.15,-0.228,0.0832,0.3112,1013.7476,0.185201,-387.066639,-387.059256,-387.058312,-387.097963,30.915,-2023.4705414721,-2037.5022702211,-2049.357170249,-1880.5007734391
gdb_90655,CC1CC2C1C2(O)C=O,4.09116,1.01878,0.98843,2.5815,78.71,-0.2492,-0.0306,0.2186,1272.8722,0.157894,-423.012141,-423.003461,-423.002517,-423.04528,33.235,-1852.9393231411,-1864.3794397201,-1875.0483477381,-1724.2234220431
gdb_118739,CCCC1(CC(=O)C1)O,2.90191,0.91193,0.80808,1.8622,79.33,-0.2404,-0.0241,0.2163,1509.8943,0.179207,-424.240529,-424.230518,-424.229574,-424.27598,37.261,-1995.9122287191,-2008.2942363071,-2020.1491363351,-1855.276166657
gdb_52348,C#CC#CCNCC=O,3.16918,0.60584,0.51886,2.3736,87.47,-0.2466,-0.0328,0.2138,1992.9643,0.121055,-400.683245,-400.67328,-400.672336,-400.719923,34.206,-1634.96842441,-1642.936533692,-1651.826453695,-1528.477637074
gdb_110529,CCC1C2C3OC1C23O,3.67299,1.14037,1.08185,0.8279,74.56,-0.2283,0.0667,0.295,1201.9071,0.158504,-422.952465,-422.944206,-422.943262,-422.985329,32.15,-1815.4920960571,-1827.1963939251,-1837.865301943,-1686.603629984
gdb_48690,O=CC12CC(C#N)C1O2,5.23048,0.98153,0.90337,3.0963,68.67,-0.2803,-0.0613,0.2191,1217.622,0.09958,-436.664094,-436.656231,-436.655287,-436.697021,28.214,-1486.6177667021,-1494.1271669051,-1501.831094898,-1390.888131207
gdb_94885,OC1CCC23CC12OC3,2.6727,1.69363,1.34596,1.1563,73.53,-0.2285,0.0519,0.2803,1007.3261,0.160415,-422.975181,-422.967575,-422.966631,-423.006856,30.808,-1829.7465905011,-1841.860651746,-1852.529559764,-1700.1120162271
gdb_111830,OCC1C2OCC2C1=O,2.7859,1.42876,1.12374,3.1328,67.98,-0.2536,-0.041,0.2126,1092.2346,0.13565,-458.932655,-458.924554,-458.92361,-458.965811,29.951,-1666.7279099181,-1676.753621211,-1686.236537219,-1551.137614573
gdb_43873,O=C1CC2(C1)OC1CC21,4.64842,1.10153,1.055,3.0016,72.37,-0.2368,-0.0247,0.2121,1151.2434,0.134303,-421.787822,-421.780284,-421.779339,-421.820162,29.684,-1712.5197516841,-1722.8993780531,-1732.381666552,-1596.6734326671
gdb_105720,COC1(CCC=C1)C#N,2.39063,1.44911,1.19625,3.828,78.28,-0.2693,-0.0158,0.2535,1122.1142,0.147302,-401.96126,-401.952418,-401.951473,-401.995042,32.346,-1809.082719131,-1819.5326265081,-1829.607911012,-1687.4037039591
gdb_115510,COC1CC(CO)CO1,2.63374,1.09803,1.01828,1.3221,74.64,-0.256,0.0779,0.3338,1305.5767,0.182354,-461.360756,-461.351017,-461.350073,-461.396277,34.83,-1934.6799004991,-1947.231963026,-1959.086863054,-1793.831740395
gdb_133823,CC12C3N1C1C=C2C=C31,3.64155,2.0505,1.81134,1.1422,77.34,-0.2034,-0.0617,0.1417,806.242,0.124066,-363.400341,-363.394025,-363.393081,-363.430443,26.575,-1594.119471037,-1604.3779881691,-1613.267908172,-1483.758208189
gdb_20889,CCCn1nnnn1,7.06718,1.12029,1.0492,5.1861,62.71,-0.3158,-0.0427,0.2731,1119.9331,0.119373,-392.118517,-392.110951,-392.110007,-392.151928,25.672,-1353.527500365,-1362.109940958,-1370.407492465,-1253.137355527
gdb_112454,OCC1OC(=N)CC1O,2.40105,1.35764,0.98622,2.6444,69.55,-0.2595,0.0245,0.2841,1207.8317,0.147692,-476.234438,-476.225571,-476.224627,-476.268258,32.944,-1707.1526672071,-1717.585631841,-1727.661543854,-1584.985450033
gdb_11264,CN1CC=C(C1)C#N,5.7806,1.26201,1.06435,4.3342,74.47,-0.2223,-0.0447,0.1776,1076.5843,0.131277,-342.798452,-342.790836,-342.789891,-342.830425,27.657,-1598.838966226,-1608.2804666401,-1617.170386643,-1491.785303317
gdb_120120,CCOC1C2OC(=O)C12,3.13272,1.11977,0.99574,4.5597,69.29,-0.2659,0.0005,0.2664,1247.4519,0.134296,-458.94523,-458.936754,-458.93581,-458.979388,30.588,-1674.6188355931,-1684.4092310111,-1693.8921470191,-1559.657304266
gdb_83269,OC1C2OCC(O)C12O,1.89524,1.82013,1.63393,3.2179,63.03,-0.2237,0.0457,0.2694,960.4436,0.135181,-496.058663,-496.050294,-496.04935,-496.091067,32.442,-1609.1232112271,-1618.980122599,-1628.463038607,-1492.8050054421
gdb_59580,CC(O)C1CC2COC12,3.05279,1.20301,1.02522,3.0325,78.05,-0.2404,0.0629,0.3033,1246.5124,0.182123,-424.188138,-424.179193,-424.178249,-424.222028,33.969,-1963.0364047001,-1976.0873368821,-1987.94223691,-1821.4208010891
gdb_125384,Cc1c[nH]nc1NC=O,3.01735,1.38278,1.00674,3.2486,73.45,-0.2254,0.0057,0.231,1138.3967,0.126086,-434.118497,-434.110154,-434.10921,-434.151862,30.305,-1610.542009076,-1619.5266829381,-1628.416602941,-1501.356070585
gdb_22515,ON=C1CCC1(O)C#N,2.41749,1.23564,1.10916,3.6328,70.1,-0.272,-0.0344,0.2376,1151.6937,0.110466,-453.892958,-453.883947,-453.883003,-453.9274,32.321,-1481.2851952201,-1488.962140326,-1497.259064324,-1379.512648055
gdb_107418,OCC12CC1CC(O)C2,3.02926,1.16389,1.04833,2.4854,77.9,-0.254,0.0704,0.3244,1232.7693,0.183462,-424.222075,-424.213296,-424.212352,-424.255246,34.493,-1984.3321776331,-1997.4872763091,-2009.342176337,-1842.265395051
gdb_37418,C1C2C1C1CC3CC2C13,2.78006,1.99008,1.64846,0.3049,83.18,-0.2521,0.0728,0.3248,924.7071,0.186859,-349.921541,-349.9152,-349.914256,-349.95171,28.479,-2069.096093353,-2083.7823139891,-2095.637214017,-1925.6575760971
gdb_67018,CC12C3OC1(C)C(=O)C23,2.19038,1.75569,1.57909,3.726,72.41,-0.2232,0.0016,0.2249,977.6242,0.13377,-421.788974,-421.780632,-421.779687,-421.82168,31.381,-1713.2426420521,-1723.1177511851,-1732.600039684,-1597.625991329
gdb_67123,OC12C3NC1=CC(=O)C23,2.91062,1.67887,1.39411,3.1897,70.6,-0.2408,-0.0903,0.1505,918.9511,0.100048,-436.559688,-436.552705,-436.55176,-436.590866,27.698,-1421.102062048,-1429.1636701711,-1436.866970655,-1324.2749133121
gdb_80476,CC1C2CC(C)C(O)C12,2.38737,1.46324,1.26521,1.4131,84.7,-0.2528,0.0614,0.3143,1159.3834,0.206789,-388.289724,-388.280619,-388.279675,-388.323032,36.158,-2163.115766823,-2177.8440305621,-2190.8849226,-2008.0200148741
gdb_98164,CNC(=O)C(C)(N)C#N,2.17046,1.36307,1.0305,2.2857,73.97,-0.2572,0.0066,0.2638,1227.6514,0.146336,-435.307826,-435.297321,-435.296377,-435.343837,36.743,-1729.005040623,-1738.410145515,-1748.486057528,-1608.108529174
gdb_7846,CC(=O)OC1CC1O,4.2791,1.28344,1.06749,1.2826,62.02,-0.2519,0.005,0.2569,1096.0266,0.127506,-420.887086,-420.878185,-420.877241,-420.922068,30.631,-1541.9810032451,-1550.615527085,-1559.506074597,-1436.663657739
gdb_10608,CCC1(CC1O)OC,2.33437,1.7719,1.33471,0.9909,71.42,-0.2418,0.0796,0.3214,1045.7037,0.174331,-386.11246,-386.102907,-386.101963,-386.146413,34.843,-1819.3958295461,-1831.1760560031,-1842.438587535,-1686.9468774071
gdb_23959,C#Cc1c(ocn1)C#N,2.06663,1.90612,0.99157,2.6065,74.0,-0.2618,-0.0774,0.1844,1066.834,0.066237,-414.413751,-414.406543,-414.405599,-414.445809,26.01,-1317.9395824481,-1323.194342814,-1329.119282792,-1241.669001043
gdb_26077,OC(C#C)C1=COC=N1,3.3384,1.20625,0.95328,1.4997,67.72,-0.2496,-0.0017,0.2479,1169.2503,0.100269,-436.665412,-436.657276,-436.656332,-436.698857,29.457,-1487.4448235641,-1494.7829138101,-1502.486841803,-1392.0402377311
gdb_57466,CC(C)(C)C1COC1=N,2.45314,1.34385,1.09845,2.3637,82.59,-0.2616,0.0267,0.2883,1223.2618,0.1928,-404.359974,-404.350183,-404.349239,-404.394135,37.266,-2058.5941027291,-2072.0027150411,-2084.450611074,-1910.4109899241
gdb_86930,OC1CC(OC=O)C1=O,4.04056,0.93791,0.81885,3.8005,63.81,-0.2636,-0.0566,0.2071,1333.8626,0.109707,-494.909943,-494.900932,-494.899988,-494.944734,30.935,-1516.1426926611,-1523.819637767,-1532.116561765,-1414.693312631
gdb_94974,CC1COC2C3CC12C3,2.6782,1.73808,1.32935,1.622,82.17,-0.2463,0.0817,0.328,1043.101,0.184566,-387.024922,-387.017371,-387.016426,-387.05669,30.892,-1997.2927485191,-2011.2190557561,-2023.073328275,-1854.601594482
gdb_53372,CC#CC1COC(C)=N1,4.06441,0.80725,0.73976,1.2453,82.88,-0.2438,0.025,0.2689,1597.7697,0.146444,-401.949739,-401.939953,-401.939009,-401.987209,33.229,-1801.8531879421,-1811.7107268231,-1821.786638836,-1682.4884259621
gdb_3984,CC(=NO)CCC=O,6.13298,0.79579,0.7401,2.2509,69.61,-0.2463,-0.0258,0.2205,1466.419,0.138576,-400.973076,-400.963491,-400.962547,-401.008934,32.368,-1583.6695636601,-1592.763424088,-1602.246967605,-1472.1643519051
gdb_114386,CC1(O)C2CC(CO)C12,3.26505,1.02824,0.95049,1.3909,78.93,-0.2409,0.0752,0.3161,1322.2412,0.180998,-424.182141,-424.172604,-424.17166,-424.216143,36.534,-1959.2732332271,-1971.952680081,-1983.807580109,-1817.7279106241
gdb_46998,O=C1NCC2CC1CO2,2.71862,1.76212,1.42017,3.0627,71.02,-0.2413,0.0312,0.2725,956.9199,0.151894,-439.136943,-439.129871,-439.128927,-439.168481,28.029,-1782.649530015,-1794.209500813,-1804.285412826,-1659.306360975
gdb_8531,CC12OC3C1C(O)C23,3.51764,2.26073,1.67761,2.3526,64.16,-0.2267,0.0713,0.298,790.553,0.129314,-383.647227,-383.640249,-383.639305,-383.677929,27.486,-1528.143174777,-1537.985025933,-1546.875573445,-1420.396114423
gdb_18890,CC12CC3C4C3N1C24,4.40431,2.35316,1.98713,1.6807,69.69,-0.2196,0.0767,0.2964,735.7194,0.144053,-326.6756,-326.669532,-326.668588,-326.705261,25.325,-1670.352401902,-1681.6544665011,-1691.138010018,-1555.4705642181
gdb_123162,CCCOCCC1CO1,7.92727,0.4556,0.4471,1.2192,84.59,-0.2517,0.092,0.3438,2501.2643,0.203489,-425.399949,-425.389115,-425.388171,-425.437669,37.413,-2095.6070935851,-2109.249766754,-2122.290658792,-1943.0238876721
gdb_9505,CC1CCC1(C)C=O,2.74197,1.63683,1.51486,2.6792,75.39,-0.2434,-0.019,0.2244,990.1195,0.175235,-349.014257,-349.005309,-349.004365,-349.047662,32.973,-1894.448415982,-1906.6089128931,-1917.871444425,-1761.9116125831
gdb_88096,OC1CC11OCC2NC12,3.26236,1.34781,1.2512,4.0088,72.23,-0.231,0.0645,0.2955,1063.9685,0.148166,-439.032245,-439.024438,-439.023494,-439.064473,30.712,-1716.9505927331,-1728.049344416,-1738.125256429,-1594.0404049031
gdb_35240,N#CC1NC11CCOC1,3.56802,1.12193,0.97446,3.5155,72.97,-0.264,0.0071,0.271,1202.5929,0.137387,-417.992351,-417.98435,-417.983406,-418.025808,29.559,-1679.988430106,-1690.076892299,-1699.559808307,-1564.482848476
gdb_6257,CC(C)N=C(C=O)N,4.52851,1.05807,0.97042,2.6295,74.2,-0.2439,-0.0598,0.1842,1246.5071,0.151716,-381.146077,-381.136664,-381.13572,-381.180209,33.792,-1679.958309674,-1690.048654394,-1700.125193916,-1560.632453252
gdb_84791,OC1C=CCC11COC1,2.70661,1.49198,1.2037,3.1288,75.4,-0.2426,0.0018,0.2444,1079.7411,0.160151,-423.006356,-422.998241,-422.997297,-423.03942,31.085,-1849.3091835761,-1861.10384274,-1871.772750758,-1720.546219303
gdb_37066,C1C23CCCC12CCC3,2.9991,1.58154,1.32837,0.2254,87.89,-0.2409,0.0836,0.3245,1079.5923,0.210145,-351.180242,-351.172832,-351.171888,-351.211445,31.818,-2231.0906792481,-2246.8831982511,-2259.924090289,-2074.9300445261
gdb_85888,CC1(O)CC(O)C1C=O,1.81602,1.76215,1.18175,2.7327,71.73,-0.2422,-0.0209,0.2213,1116.7092,0.155853,-460.157453,-460.147768,-460.146823,-460.191753,36.036,-1807.4480581861,-1818.2569007111,-1828.92518122,-1679.204671365
gdb_112642,CC1N=C(C)OC1CO,2.05379,1.48534,0.95306,0.6452,76.05,-0.2431,0.0222,0.2652,1278.9299,0.170514,-440.312443,-440.302938,-440.301994,-440.347167,34.815,-1892.434739601,-1904.24508649,-1915.506990513,-1757.719852463
gdb_66862,CC12C3C=C4CC(C13)C24,3.54452,1.75963,1.57412,1.4351,84.8,-0.1914,-0.0153,0.1761,924.9362,0.160523,-348.659454,-348.652683,-348.651739,-348.689993,29.0,-1904.976761984,-1917.6160482621,-1928.28495628,-1775.1413848301
gdb_86756,CC1NC(C=C1C)C#N,2.89439,1.17145,0.94639,3.76,82.83,-0.2381,0.0006,0.2387,1286.9116,0.159491,-382.095162,-382.086027,-382.085083,-382.129092,33.885,-1880.8364907541,-1891.9910907381,-1902.659998756,-1752.5127827811
gdb_14606,C(C#CC=O)NC=O,8.89247,0.65539,0.65221,3.9073,68.05,-0.2696,-0.07,0.1996,1612.2711,0.093528,-398.594376,-398.585643,-398.584698,-398.629899,27.954,-1346.717145188,-1352.791432308,-1359.902364296,-1261.7436414621
gdb_33097,CCOc1cc(oc1)C,6.36879,0.7748,0.69984,0.5851,80.48,-0.1989,0.03,0.2288,1640.7025,0.158069,-423.056334,-423.047003,-423.046058,-423.090945,33.681,-1880.670828378,-1891.702436598,-1902.370717107,-1752.878620528
gdb_51081,O=CCC12CC(C1)C=C2,3.82732,1.07181,1.02941,2.7147,80.28,-0.2324,-0.0209,0.2115,1218.2518,0.159116,-385.864656,-385.856706,-385.855762,-385.897976,30.773,-1897.0670110391,-1908.9658366971,-1919.634744715,-1768.720712742
gdb_127152,CN(C)Cc1cc[nH]n1,4.19768,0.93353,0.85323,2.1366,82.49,-0.2035,0.0212,0.2246,1418.1576,0.172282,-399.332968,-399.323961,-399.323016,-399.367526,33.221,-1881.11510475,-1893.237951121,-1904.499227635,-1746.191884624
gdb_84159,CC1=CC(O)C(=O)NC1,2.8737,1.32903,0.94815,4.4407,75.01,-0.2417,0.0096,0.2513,1225.2988,0.148337,-439.134723,-439.126096,-439.125152,-439.168107,32.503,-1781.2564600351,-1791.8406543381,-1801.9165663511,-1659.071672609
gdb_79829,CC12C3C(O)C1CCN23,2.25036,1.80929,1.4085,2.2995,78.05,-0.2312,0.0735,0.3047,1030.1872,0.171943,-403.116042,-403.107992,-403.107048,-403.148121,32.058,-1905.8671972551,-1918.5911972481,-1929.853101271,-1769.748572484
gdb_63803,CC1(O)CC2C3CC1C23,2.91725,1.61483,1.45515,1.1155,80.4,-0.2507,0.0737,0.3244,1010.5068,0.18369,-387.075158,-387.067319,-387.066374,-387.106715,32.785,-2028.816290643,-2042.561875288,-2054.416147807,-1885.992732207
gdb_60129,CC(O)CC1C(C)C1O,2.71904,0.85561,0.83951,1.8569,82.53,-0.2434,0.0688,0.3122,1565.7389,0.20324,-425.411543,-425.400574,-425.39963,-425.448056,40.166,-2102.8824329311,-2116.440392385,-2129.481284423,-1949.541823655
gdb_66571,CC12CN3C4C(C13)C24O,2.32846,2.24744,1.60057,1.3402,73.82,-0.2099,0.0649,0.2748,905.3097,0.147637,-401.849036,-401.841677,-401.840733,-401.880228,30.119,-1738.6611491151,-1750.0416523391,-1760.117564352,-1615.356885633
gdb_112554,CC1C(CO)CC1(C)O,2.41314,1.12653,0.97986,1.9657,81.64,-0.2503,0.0724,0.3227,1345.9073,0.20329,-425.41523,-425.404677,-425.403732,-425.45012,39.924,-2105.1960586141,-2119.015061812,-2132.055326341,-1950.8370022311
gdb_40229,C1NC11COCC11CO1,2.11332,2.07153,1.25685,2.0544,70.83,-0.2486,0.0588,0.3074,1016.9818,0.148602,-439.030087,-439.022361,-439.021417,-439.062984,29.737,-1715.596428311,-1726.746008223,-1736.821920236,-1593.106044002
gdb_23503,ON=C1CC2C3CN2C13,4.99005,1.1814,1.07957,1.7569,77.3,-0.2313,0.0034,0.2347,1114.4681,0.137707,-417.900047,-417.893119,-417.892175,-417.931308,28.044,-1622.06683937,-1632.8286187201,-1642.311534728,-1505.183247976
gdb_35768,N#CC1OCC2CC1N2,3.13265,1.49886,1.34069,5.4607,71.66,-0.2456,0.0208,0.2664,991.003,0.139039,-417.984315,-417.977171,-417.976227,-418.015963,27.991,-1674.945767782,-1685.572005188,-1695.054921196,-1558.305022371
gdb_30898,c1c(c(oc1N)CO)O,3.29949,1.18512,0.89459,2.899,70.22,-0.1762,0.0335,0.2097,1242.2721,0.124675,-475.038587,-475.02991,-475.028965,-475.07186,32.458,-1584.5970219621,-1593.372107818,-1602.2614003121,-1475.457519137
gdb_19788,CC1C2NC2C2CN12,3.00785,2.62071,1.84353,2.2244,70.2,-0.2189,0.0718,0.2907,786.5393,0.156417,-343.935324,-343.9287,-343.927756,-343.965658,27.023,-1684.38475816,-1696.22585299,-1706.302392512,-1562.931646228
gdb_116143,NC1=NC(CO)CCO1,2.60177,1.28133,0.90058,3.4651,74.13,-0.2286,0.0452,0.2738,1277.6127,0.161529,-456.368866,-456.360248,-456.359304,-456.402154,33.005,-1779.236508564,-1790.714275683,-1801.383183701,-1649.997892469
gdb_31261,CNc1cc[nH]c1OC,2.10639,1.55319,0.94622,0.8635,80.14,-0.1634,0.0557,0.2191,1263.619,0.159511,-419.213242,-419.203664,-419.20272,-419.248225,34.639,-1818.256900711,-1829.132886699,-1839.801794717,-1690.337936043
gdb_118709,COCC1(C)C2CC1O2,3.3502,1.09566,0.95782,2.6167,79.61,-0.2357,0.0797,0.3154,1312.9481,0.180778,-424.138201,-424.129017,-424.128072,-424.172532,34.407,-1931.7004877671,-1944.6014452981,-1956.455717817,-1790.361615625
gdb_2703,C(CO)NCC#N,7.44271,1.07708,0.98597,4.8731,58.9,-0.2443,0.0265,0.2708,1123.1488,0.124981,-341.826906,-341.818832,-341.817888,-341.859866,27.325,-1383.866305497,-1392.130599027,-1400.428778043,-1286.3030887041
gdb_126880,CCN=C1NN=CC=N1,4.58798,0.9895,0.85919,2.087,83.56,-0.2159,-0.0773,0.1386,1352.7652,0.13764,-414.191087,-414.182778,-414.181834,-414.225292,30.053,-1643.821948891,-1653.716510803,-1663.199426811,-1528.425553827
gdb_84202,CC1N=C(OC1=O)C=O,3.41308,1.17761,0.91592,1.0468,64.87,-0.2813,-0.0992,0.1821,1201.6095,0.099403,-473.875469,-473.86729,-473.866346,-473.908824,28.607,-1482.5816288141,-1489.892108664,-1497.5960366571,-1386.864543499
gdb_12393,CC1OCOCC1=O,3.00019,2.18433,1.35017,1.9335,60.74,-0.2377,-0.0328,0.2048,891.7779,0.130192,-420.890041,-420.88251,-420.881565,-420.922144,27.55,-1543.8352923401,-1553.32950351,-1562.219423513,-1436.7113484231
gdb_110835,CCN1C2CC(C)(O)C12,3.27673,1.15539,1.04547,2.2528,82.94,-0.2242,0.0695,0.2937,1277.6704,0.192364,-404.304518,-404.294925,-404.293981,-404.338594,36.985,-2023.794963625,-2037.327822719,-2049.775718752,-1875.558512555
gdb_4320,c1coc(=O)nc1N,3.94735,2.04144,1.34556,7.0037,60.37,-0.2482,-0.0444,0.2037,826.7272,0.084898,-414.729823,-414.722901,-414.721956,-414.76131,24.965,-1283.107185367,-1289.428711033,-1295.946647016,-1201.978429284
gdb_127419,Cc1c(nn(c1C)C)C,2.32167,1.55428,0.95309,2.234,87.92,-0.2144,0.0368,0.2512,1287.932,0.181189,-383.318285,-383.307696,-383.306752,-383.354304,36.852,-2020.505561447,-2032.5248688331,-2044.379768861,-1880.121758003
gdb_41838,C1CC2OC3CC1C2C3,2.77322,1.95685,1.6977,1.5255,79.72,-0.2356,0.0783,0.3139,919.4808,0.18813,-387.126456,-387.120037,-387.119093,-387.156998,27.911,-2061.0062473251,-2075.6428947501,-2087.497794778,-1917.545767254
gdb_127585,Cc1c(cnn1C)C=O,3.30341,1.23408,0.90869,5.4884,79.62,-0.2425,-0.0345,0.208,1244.0555,0.135789,-418.052757,-418.04372,-418.042775,-418.08713,31.395,-1717.89373876,-1727.332101629,-1736.814390128,-1602.962955374
gdb_66199,CC1(CCN=CO1)C#N,2.39045,1.5459,1.39579,3.7525,72.57,-0.2647,0.003,0.2678,1024.4932,0.136634,-418.037569,-418.029337,-418.028392,-418.070246,30.91,-1708.3631320681,-1718.3066396821,-1727.788928181,-1592.368093418
gdb_99213,CCC(=O)CCC(=O)N,4.96957,0.6195,0.57804,2.4271,77.09,-0.2441,-0.0073,0.2369,1932.6752,0.167936,-440.352402,-440.341446,-440.340502,-440.390522,37.67,-1917.5093717321,-1928.4092030621,-1939.671107085,-1784.925505158
gdb_43365,O=C1C=CC=CC2OC12,2.53596,1.84059,1.22978,3.3747,76.2,-0.2425,-0.0777,0.1648,987.0876,0.114034,-420.630396,-420.623398,-420.622453,-420.661991,27.041,-1614.0761397641,-1623.0175155051,-1631.313811994,-1511.133288314
gdb_110722,CC12CN=CN1C2CO,2.50769,1.4499,1.15998,1.4493,75.17,-0.2422,-0.0054,0.2368,1129.3821,0.159559,-419.185717,-419.177031,-419.176087,-419.219002,32.694,-1800.984715486,-1812.420439502,-1823.08934752,-1672.000240536
gdb_68661,CC12CC(CC=C1)C2=O,2.36071,1.8099,1.46215,2.7658,80.36,-0.2212,-0.005,0.2162,1000.5632,0.160091,-385.912291,-385.904428,-385.903483,-385.944186,31.262,-1926.958402254,-1938.9118211951,-1949.580101704,-1797.7179036321
gdb_87960,CC1CC11CC(C)CO1,3.0188,1.10301,0.95698,1.4598,86.36,-0.2194,0.0861,0.3055,1370.6887,0.205473,-388.293338,-388.283909,-388.282965,-388.327768,36.149,-2165.3835843491,-2179.9085351721,-2192.94942721,-2010.9918974981
gdb_73121,CC12CCC1CC1CC21,2.28815,1.7279,1.51943,0.2301,87.5,-0.2566,0.0822,0.3388,1054.9403,0.208049,-351.150962,-351.14298,-351.142036,-351.182789,33.343,-2212.717215728,-2228.1507995831,-2241.191691621,-2056.9481466221
gdb_55312,[O-]C(=O)C1C[NH2+]C11CC1,2.68936,1.37541,1.20441,5.4335,71.97,-0.2463,0.0172,0.2635,1097.8249,0.148615,-439.079881,-439.07185,-439.070906,-439.112627,30.917,-1746.8426114571,-1757.800801124,-1767.876713137,-1624.257473289
gdb_63352,CC1(CC(=O)NC=N1)C,2.71682,1.41994,1.17652,1.3762,77.44,-0.2535,-0.0196,0.2339,1116.7583,0.159863,-419.271695,-419.263076,-419.262131,-419.304558,33.362,-1854.9366842881,-1866.4144514071,-1877.0827319161,-1725.6874005401
gdb_62592,CC1(O)C2C3N2C1C3=O,3.01319,1.63051,1.34469,2.7594,68.42,-0.2502,-0.0173,0.2329,961.1431,0.123067,-437.838207,-437.830521,-437.829577,-437.869972,30.041,-1595.5326213051,-1604.930196089,-1613.820116092,-1485.70285858
gdb_50568,O=CC1NCC2CC1O2,3.04207,1.47071,1.26138,4.3033,70.46,-0.221,-0.0219,0.1991,1033.4321,0.149025,-439.064101,-439.056428,-439.055484,-439.096815,29.333,-1736.940519437,-1748.123357326,-1758.199269339,-1614.335300981
gdb_99711,COC(C#CC)C1CN1,1.63306,1.37434,0.81732,3.2284,84.11,-0.2396,0.034,0.2736,1470.6282,0.168773,-403.080681,-403.070155,-403.069211,-403.117656,36.237,-1883.6778515061,-1894.8481392151,-1906.110043238,-1750.6315107991
gdb_28783,c1c(n2c(n1)CC=C2)O,3.28946,1.72542,1.13972,2.4728,73.61,-0.1962,-0.0076,0.1886,999.2347,0.114968,-416.844523,-416.837487,-416.836543,-416.875823,27.373,-1587.567649568,-1596.484552458,-1604.781476456,-1484.079492797
gdb_49048,O=CC12CCC1NC2=O,2.1045,1.75275,1.31505,3.8146,70.3,-0.2511,-0.0341,0.217,1015.6122,0.124178,-437.898283,-437.890265,-437.889321,-437.931422,29.277,-1633.2308519891,-1642.420093785,-1651.310013788,-1524.2632866301
gdb_13446,OC1C(O)C1OC=N,3.41736,1.78659,1.50366,2.9624,58.36,-0.2368,-0.0016,0.2352,861.7983,0.118404,-436.898992,-436.891432,-436.890488,-436.931202,27.958,-1400.8479540551,-1409.434787211,-1417.732338718,-1300.168527568
gdb_73748,CC1=C(C#C)C2CC1O2,2.64972,1.50668,1.12118,1.8667,84.73,-0.2168,-0.028,0.1888,1111.207,0.135,-384.622249,-384.614178,-384.613233,-384.654746,31.142,-1745.2970567901,-1755.3428483711,-1764.82513687,-1629.8052803581
gdb_94914,CC1OCC2C(C#N)C12,2.17278,1.75879,1.42395,5.0344,75.75,-0.2627,0.0301,0.2928,1011.7397,0.148839,-401.960894,-401.952882,-401.951938,-401.993332,30.542,-1808.8530508371,-1819.823790684,-1829.899702697,-1686.330663569
gdb_59374,CC(C)C1CC(O1)C#C,4.12029,0.87554,0.82667,1.6756,85.37,-0.2512,0.0244,0.2756,1482.8296,0.180075,-387.044742,-387.034777,-387.033833,-387.08018,36.811,-2009.729976899,-2022.1414774101,-2033.996377438,-1869.3417808921
gdb_31113,c1c(c([nH]c1O)O)CO,3.54782,1.12315,0.87493,1.9593,67.81,-0.1631,0.0577,0.2208,1253.6561,0.12443,-475.045498,-475.036668,-475.035724,-475.078768,33.08,-1588.9337366611,-1597.6128136401,-1606.5027336431,-1479.792351309
gdb_49697,O=CN1C2CCC12C#N,2.09151,1.72025,1.05403,4.2277,73.57,-0.264,-0.0286,0.2354,1104.2609,0.112342,-416.790977,-416.783031,-416.782087,-416.823846,28.884,-1553.967052654,-1562.3129223541,-1570.609846352,-1451.4634575041
gdb_5438,Cc1c(nco1)C#N,3.58854,1.97689,1.28489,4.989,62.77,-0.2626,-0.0381,0.2245,866.2604,0.084885,-377.575424,-377.568604,-377.567659,-377.606718,24.014,-1322.896276039,-1329.282435132,-1335.800371115,-1241.902434391
gdb_122085,CCNCC(OC)C#N,3.14638,0.73774,0.62502,2.7397,81.13,-0.2339,0.0138,0.2477,1839.7437,0.180716,-420.398165,-420.387163,-420.386219,-420.435403,37.621,-1933.955127604,-1945.714646264,-1957.569546292,-1794.080233959
gdb_50250,O=CC1CC2CC(=O)C12,2.33035,1.66818,1.25355,3.9261,72.29,-0.245,-0.0328,0.2122,1034.22,0.134678,-421.824875,-421.816797,-421.815853,-421.858726,29.69,-1735.7708426611,-1745.8116141701,-1755.294530178,-1620.872689743
gdb_129749,c1c(c(on1)C2CC2)N,2.98831,1.33304,0.99554,3.8012,77.71,-0.2022,-0.0016,0.2005,1185.6912,0.136963,-417.984054,-417.975701,-417.974757,-418.018362,30.621,-1674.781987933,-1684.649566958,-1694.132482966,-1559.810416462
gdb_18741,CC1CN2CC(=O)C12,2.99828,2.21731,1.53125,1.9961,67.76,-0.2329,-0.0307,0.2022,860.3686,0.142019,-363.834025,-363.826677,-363.825733,-363.865875,27.677,-1633.089662464,-1643.5878880341,-1653.071431551,-1519.325418309
gdb_106748,CCC12NC1(C)CC2=O,2.15906,1.55568,1.07301,2.3308,80.83,-0.236,-0.0157,0.2203,1205.6714,0.169564,-403.14363,-403.134244,-403.1333,-403.177938,34.845,-1923.178915547,-1935.0645635161,-1946.326467539,-1788.459008337
gdb_62973,CC1(C)C2CN2C1C#N,2.26512,1.62151,1.2901,4.018,79.0,-0.2535,0.0089,0.2624,1073.8776,0.158681,-382.043406,-382.034651,-382.033707,-382.076323,33.492,-1848.35913495,-1859.7521883541,-1870.421096372,-1719.3997603601
gdb_19133,N#CC1(CN1)C1CN1,2.87591,2.00428,1.42381,2.1712,66.07,-0.2571,0.0013,0.2585,886.2955,0.120028,-358.79422,-358.786797,-358.785853,-358.826218,27.139,-1447.579176794,-1456.252606192,-1464.550157699,-1346.918575577
gdb_80908,CC1C2CC1(O)C2(C)O,2.43209,1.41206,1.34045,1.7499,78.95,-0.2458,0.0681,0.3139,1121.027,0.180561,-424.177889,-424.168339,-424.167395,-424.211246,37.306,-1956.6050649591,-1969.2763541961,-1981.131254224,-1814.6549990511
gdb_65910,CC1(CCC1)C(=O)C=O,2.46967,1.3383,1.14972,1.2775,76.06,-0.2452,-0.0927,0.1525,1160.5343,0.156923,-423.037742,-423.028343,-423.027399,-423.072269,33.986,-1869.0041810501,-1879.9931186581,-1890.662026676,-1741.1592624441
gdb_108264,CCC12CCC=C1CO2,2.46393,1.6071,1.17813,1.3496,84.39,-0.2331,0.0074,0.2405,1137.1601,0.183081,-387.066343,-387.057892,-387.056947,-387.0991,33.102,-2023.2847988081,-2036.6463479451,-2048.500620464,-1881.2142511721
gdb_52556,CC#CC(=O)CC1CO1,4.44134,0.66032,0.60959,4.3536,80.37,-0.2584,-0.0502,0.2082,1831.4533,0.132413,-421.792766,-421.782704,-421.781759,-421.830769,33.497,-1715.62215618,-1724.4179498331,-1733.9002383321,-1603.32942063
gdb_104380,COC1(C)OCCC1=O,2.22683,1.60216,1.28228,2.4196,71.37,-0.2419,-0.0251,0.2168,1091.6944,0.157025,-460.184235,-460.174781,-460.173837,-460.218642,34.169,-1824.2540042241,-1835.207801328,-1845.876709346,-1696.077760866
gdb_55794,CC(=O)CC1C2CC1C2,4.13231,0.92962,0.86591,2.472,83.59,-0.2418,-0.0081,0.2337,1426.7078,0.181885,-387.06076,-387.051873,-387.050929,-387.09586,33.164,-2019.7814160611,-2032.869371274,-2044.724271302,-1879.181122012
gdb_47816,O=C1COCOC2CC12,2.15683,2.05735,1.20875,3.4666,68.55,-0.2462,-0.0321,0.2141,1013.8929,0.136725,-458.949709,-458.94214,-458.941196,-458.98218,28.888,-1677.429448404,-1687.788994485,-1697.271910493,-1561.409309394
gdb_117125,CC(C=O)C(=O)CCO,2.50537,0.92639,0.74046,1.3871,73.59,-0.2534,-0.052,0.2014,1549.1214,0.154795,-460.186075,-460.175212,-460.174268,-460.223408,36.731,-1825.4086207841,-1835.4782577071,-1846.147165725,-1699.06846876
gdb_131828,c1nc(nn1CCO)O,4.77371,0.83248,0.74557,1.7839,67.19,-0.234,0.0086,0.2426,1460.9642,0.125771,-471.222937,-471.214442,-471.213498,-471.257071,30.329,-1539.403196273,-1548.2918612581,-1557.181781261,-1430.443788531
gdb_4894,COc1coc(=O)o1,5.21605,1.52316,1.22107,4.4409,52.73,-0.2339,0.0217,0.2556,917.4141,0.083119,-455.645111,-455.638102,-455.637158,-455.677036,24.403,-1254.1489000351,-1260.415832418,-1266.9343959101,-1173.399159388
gdb_63902,CC1(O)CC2NC2C1=O,2.43836,1.69747,1.37828,3.2479,71.37,-0.2406,-0.0307,0.2099,1002.5539,0.147668,-439.089153,-439.080948,-439.080004,-439.121473,32.213,-1752.6608749051,-1763.509878006,-1773.585790019,-1629.808417903
gdb_47326,N=C1OCCC(=C1)C#C,3.39481,1.1785,0.89495,3.3369,87.07,-0.2397,-0.0587,0.1809,1242.3626,0.124958,-400.743797,-400.735813,-400.734868,-400.776414,30.385,-1672.965349378,-1682.176553989,-1691.065846483,-1563.926247993
gdb_59270,CC(O)C1C2CCOC12,2.94624,1.31955,1.23426,2.0545,77.68,-0.2415,0.075,0.3165,1141.5484,0.183827,-424.210918,-424.202419,-424.201474,-424.244055,33.243,-1977.3310597201,-1990.6618609161,-2002.516133435,-1835.2429418321
gdb_90874,OC1CC2C3CC(C1)C23,2.63501,1.69378,1.50154,1.3815,80.71,-0.2441,0.0725,0.3166,997.8114,0.18587,-387.071028,-387.063607,-387.062663,-387.102429,31.057,-2026.2246784731,-2040.2325618801,-2052.087461908,-1883.303228633
gdb_34363,C#CC12CC=CC1CO2,2.74956,1.61973,1.3057,1.7017,79.21,-0.2471,0.0127,0.2598,1014.2696,0.135948,-384.64642,-384.638791,-384.637847,-384.678395,30.031,-1760.464576829,-1770.7877273881,-1780.270643396,-1644.6452406991
gdb_110704,CCC1C2C=CC1C2=O,3.1409,1.24703,1.13557,2.5968,80.45,-0.2438,0.0033,0.2471,1164.1923,0.159474,-385.881818,-385.873711,-385.872767,-385.914556,31.474,-1907.8363204971,-1919.6366272421,-1930.30553526,-1779.1248119621
gdb_110897,OCC1N2CC(C2)C1=O,2.53722,1.55401,1.15382,3.2387,71.48,-0.2288,-0.0208,0.208,1080.8028,0.149551,-439.054665,-439.047057,-439.046113,-439.086979,29.643,-1731.019344513,-1742.242970487,-1752.3188825,-1608.163122457
gdb_125592,Cc1c(=O)[nH]nc(n1)C,3.05272,1.44252,0.99153,1.6253,76.18,-0.241,-0.0697,0.1713,1158.7797,0.12456,-434.118983,-434.110618,-434.109674,-434.152004,30.636,-1610.84697845,-1619.817847114,-1628.707767117,-1501.445176863
gdb_92835,NC12COC1=NCC2O,2.60347,1.72256,1.29689,3.8662,68.14,-0.2476,0.0053,0.253,990.409,0.136893,-455.098715,-455.090524,-455.08958,-455.131105,31.198,-1610.056944619,-1620.025552593,-1629.508468601,-1493.625787214
gdb_22352,CC1OC(=N)CC1=NO,2.44062,1.36979,0.92136,2.7203,73.85,-0.2588,-0.0139,0.245,1233.813,0.135008,-455.130912,-455.122113,-455.121169,-455.165197,32.295,-1630.2608518921,-1639.847934394,-1649.330850402,-1515.018824042
gdb_129225,N=C1NN=NC(=N1)C#N,3.78506,1.31313,0.97491,3.3817,68.94,-0.2802,-0.1326,0.1477,1076.1744,0.067545,-443.881608,-443.874642,-443.873698,-443.913561,24.928,-1153.09798822,-1158.502723237,-1164.427663215,-1075.785114366
gdb_98197,CC(C)(C(=O)OC)NC,2.49827,1.13582,0.98771,2.2294,79.23,-0.2186,0.0165,0.2351,1358.663,0.191042,-441.509868,-441.498549,-441.497604,-441.546506,40.05,-2015.978084012,-2028.4272350631,-2040.8745035871,-1869.0932873281
gdb_95332,CC1COC2COC2=N1,3.43949,1.39401,1.06854,2.1197,73.33,-0.2529,0.0102,0.2631,1128.2734,0.148698,-439.068183,-439.060361,-439.059417,-439.100543,29.875,-1739.502011175,-1750.591350223,-1760.667262236,-1616.674654533
gdb_30644,CC(CO)C1=CN=CO1,3.90778,0.92994,0.90859,2.221,73.84,-0.2377,0.005,0.2427,1338.5108,0.147786,-439.114747,-439.105778,-439.104833,-439.149186,32.067,-1768.7213402511,-1779.090926476,-1789.16621098,-1647.19857482
gdb_56799,OC(C#C)C1=CCCC1,3.08907,1.10425,0.86735,1.5019,83.24,-0.239,0.0113,0.2503,1347.3734,0.158492,-385.864556,-385.855392,-385.854448,-385.898812,34.243,-1897.004260139,-1908.1412898711,-1918.810197889,-1769.2453102661
gdb_131208,C1Oc2c([nH]nc2O1)O,3.423,1.61136,1.1071,3.1406,60.04,-0.2062,0.0321,0.2383,987.7964,0.090937,-489.85752,-489.85028,-489.849336,-489.889188,26.749,-1322.7142984291,-1329.724828977,-1336.835760965,-1232.3159793981
gdb_61709,OC(CC=O)(C=O)C#N,2.41476,1.15743,0.94291,3.5191,64.32,-0.2722,-0.0814,0.1908,1223.4191,0.096456,-473.836016,-473.826539,-473.825594,-473.871438,32.128,-1457.8245162371,-1464.320489405,-1472.023789889,-1363.4044920251
gdb_18281,CC1C2CC=CCC12,2.84514,2.07575,1.80508,0.192,78.99,-0.2328,0.0362,0.2689,876.444,0.179279,-311.87601,-311.868507,-311.867562,-311.907455,29.512,-1944.373032022,-1957.4409069471,-1968.70281097,-1810.8623346551
gdb_118736,CCCC1(CC(=O)C1)C,3.40067,0.81967,0.77036,3.0311,86.5,-0.238,-0.0162,0.2219,1605.2315,0.203037,-388.31356,-388.303292,-388.302348,-388.349394,38.28,-2178.0730713471,-2192.0715421191,-2205.112434157,-2024.5624071321
gdb_74218,CC1=CC(=O)NCCC1,2.17278,1.51966,0.94285,4.4982,84.28,-0.2339,-0.0216,0.2123,1265.5337,0.172813,-403.202272,-403.193463,-403.192519,-403.235978,33.265,-1959.977298325,-1972.2250189871,-1983.48692301,-1824.879630697
gdb_113324,CCC1OC1(CO)C#C,2.51698,1.06711,0.85117,2.2395,79.3,-0.2604,0.0219,0.2823,1418.8742,0.155691,-422.96765,-422.957405,-422.956461,-423.003404,36.887,-1825.0208202221,-1835.478885216,-1846.147793234,-1697.945855159
gdb_36964,C(CC1CO1)CC1CO1,6.63797,0.52713,0.51948,2.3009,80.22,-0.263,0.0935,0.3565,2119.3681,0.181138,-424.180993,-424.171376,-424.170432,-424.217245,34.101,-1958.5528528951,-1971.182099029,-1983.036999057,-1818.419425542
gdb_57341,CC(C)(O)C(C)(O)C=O,2.01996,1.47333,1.31068,3.201,74.23,-0.2395,-0.0221,0.2174,1137.1481,0.177181,-461.378677,-461.367721,-461.366777,-461.413766,41.006,-1945.9254892881,-1957.713873362,-1969.56877339,-1804.8062452961
gdb_80351,OC1C2NC(C#N)C12O,2.24438,1.53869,1.34745,4.4095,65.3,-0.2479,0.0027,0.2506,1008.9318,0.112169,-453.888292,-453.880137,-453.879192,-453.920878,30.834,-1478.357238226,-1486.571331036,-1494.867627525,-1375.4200343571
gdb_57949,CC(=O)NC(=O)N(C)C,3.27088,0.97324,0.78456,6.3699,76.32,-0.2396,0.0013,0.2409,1480.4053,0.156543,-456.406083,-456.39509,-456.394146,-456.443842,36.738,-1802.590511017,-1812.577944261,-1823.246852279,-1676.157487661
gdb_34261,N#CC12CC3OCC1C23,4.24569,1.30772,1.18652,3.0428,73.24,-0.263,0.0134,0.2764,1027.6367,0.126724,-400.735862,-400.729084,-400.728139,-400.767026,26.849,-1667.986065463,-1677.954045928,-1686.843338422,-1558.035193501
gdb_120458,CCCC1NC(C)C1=O,3.06581,0.82744,0.73258,2.5594,84.35,-0.2391,-0.0216,0.2174,1669.1718,0.192428,-404.356899,-404.346579,-404.345635,-404.393077,37.057,-2056.664512554,-2069.7411726051,-2082.189068638,-1909.747085402
gdb_58328,CC(C)C(O)CNC=O,3.34784,0.72036,0.68846,3.5995,80.63,-0.2469,0.0351,0.2819,1739.4432,0.19229,-441.517757,-441.50679,-441.505845,-441.554874,39.119,-2020.9285025131,-2033.5985367321,-2046.0458052561,-1874.34428264
gdb_94304,CC1OCC11CC(=O)O1,3.4614,1.16895,1.02495,2.7856,68.43,-0.2643,0.0026,0.2669,1175.8078,0.13483,-458.974618,-458.966443,-458.965499,-459.007824,30.327,-1693.0600700851,-1703.0393457121,-1712.52226172,-1577.5011501901
gdb_93444,CC1COC(=O)CC1=O,2.86101,1.36183,0.98133,3.7188,68.9,-0.2605,-0.0369,0.2237,1171.2611,0.135418,-459.028447,-459.020072,-459.019127,-459.061956,30.896,-1726.8382520461,-1736.6920258731,-1746.1743143721,-1611.4694673781
gdb_56005,CC(=O)NC1CCC=C1,4.26619,0.82988,0.80692,3.4557,83.64,-0.2339,0.0153,0.2492,1515.3522,0.171234,-403.201226,-403.191772,-403.190828,-403.237936,33.738,-1959.320923911,-1971.163901268,-1982.425805291,-1826.108293319
gdb_36807,C1CN1CCNCC#N,8.0151,0.49568,0.48712,4.1877,81.99,-0.2421,0.0214,0.2635,2195.1972,0.170802,-399.290425,-399.280613,-399.279669,-399.326655,34.272,-1854.418989363,-1866.036690989,-1877.298595012,-1720.544964285
gdb_89033,CC1OC1CNC(N)=O,4.53873,0.69289,0.64372,2.0936,74.21,-0.2457,0.0575,0.3031,1742.9764,0.158491,-456.366611,-456.356626,-456.355682,-456.403079,35.625,-1777.821475769,-1788.441438085,-1799.110346103,-1650.578338294
gdb_30858,CNc1c(nc([nH]1)N)O,2.88089,1.23843,0.91632,2.1611,73.01,-0.1725,0.0525,0.225,1263.6092,0.137274,-451.351897,-451.342553,-451.341609,-451.386244,34.119,-1608.055818418,-1617.300281006,-1626.783197014,-1492.49250596
gdb_64936,C1CC1C#CC2(CC2)O,4.25622,0.70089,0.65818,1.843,88.61,-0.2275,0.0381,0.2656,1758.7067,0.157805,-385.830917,-385.821529,-385.820585,-385.866595,34.779,-1875.895484888,-1886.8919526041,-1897.560860622,-1749.028852813
gdb_45537,O=C1CC2CCCC2=C1,4.05873,1.19858,0.97318,4.27,83.23,-0.2311,-0.0362,0.1949,1207.294,0.161901,-385.94772,-385.940246,-385.939302,-385.97989,29.498,-1949.1904186151,-1961.387938557,-1972.056846575,-1820.122484968
gdb_127023,CCOc1ncnnn1,5.39637,0.99465,0.84876,2.8936,70.6,-0.2519,-0.0862,0.1657,1312.5299,0.112718,-450.110337,-450.102398,-450.101453,-450.143633,27.971,-1456.8173642921,-1465.166371537,-1473.462668026,-1353.9655016471
gdb_39078,C1C=CCC2NC2C=C1,2.21332,1.92226,1.33728,1.5279,85.14,-0.2248,0.0179,0.2428,1036.4378,0.173995,-365.982027,-365.974347,-365.973403,-366.013841,31.124,-1958.4474313831,-1971.4042372151,-1982.666141238,-1822.4185403991
gdb_121693,CCCNC(=O)CC=O,3.59042,0.63315,0.6046,3.724,78.64,-0.247,-0.0259,0.2212,1918.0476,0.168411,-440.334331,-440.323576,-440.322632,-440.373054,36.488,-1906.1696565931,-1917.195617232,-1928.457521255,-1773.964177946
gdb_84571,CC1C=CC2C3OC3C12,2.62612,1.92507,1.46173,1.663,78.7,-0.237,0.0243,0.2613,959.9225,0.160502,-385.85803,-385.850741,-385.849797,-385.88943,29.642,-1892.909136405,-1905.2227455121,-1915.89165353,-1763.3580208281
gdb_42635,O=C1C2C3NC1(C#C)C23,2.78342,1.76035,1.29813,4.1408,73.04,-0.2308,-0.0073,0.2235,951.9922,0.100252,-399.451226,-399.444086,-399.443142,-399.482718,28.066,-1489.717033653,-1497.6807503721,-1505.384678365,-1393.342946415
gdb_28298,c1c(nc2n1C=CC2)N,5.1067,1.28672,1.03568,2.5108,79.35,-0.1768,-0.007,0.1698,1105.6805,0.127425,-396.97279,-396.965593,-396.964648,-397.004106,28.556,-1655.785407976,-1665.4898346611,-1674.379127155,-1545.569727216
gdb_93749,CC1OCC(C)=C1C#N,1.97661,1.71422,0.97886,3.3978,82.01,-0.2503,-0.0429,0.2074,1207.8807,0.146646,-401.986311,-401.977057,-401.976112,-402.020636,33.031,-1824.8024470901,-1834.993820759,-1845.069105263,-1703.4641693051
gdb_52674,CC#CC(O)C1(C)CC1,2.63754,0.9381,0.8489,1.9889,87.48,-0.2487,0.039,0.2877,1512.7712,0.179333,-387.053735,-387.042765,-387.041821,-387.091175,38.899,-2015.3731653361,-2027.154019302,-2039.00891933,-1876.2412423471
gdb_21627,C(c1nc(on1)N)O,5.17326,1.42809,1.15738,3.9879,56.07,-0.2506,-0.0008,0.2499,966.868,0.096501,-431.921209,-431.913883,-431.912939,-431.953074,26.472,-1254.256831583,-1261.212768848,-1268.324328345,-1166.371686097
gdb_121679,CCOCC(=O)CC#N,7.05705,0.58033,0.54612,6.4475,75.28,-0.2723,-0.0359,0.2364,1977.446,0.143799,-439.101467,-439.091007,-439.090063,-439.13906,34.852,-1760.3880207311,-1769.821991037,-1779.89790305,-1640.844418686
gdb_80933,CN1C2CC1(C)C21CO1,2.19972,1.65618,1.50707,1.4265,79.96,-0.2219,0.0833,0.3052,1040.8146,0.169154,-403.050432,-403.041739,-403.040795,-403.083127,33.759,-1864.696331765,-1877.0168434711,-1888.278747494,-1728.964252538
gdb_38988,C1C2OC3CCCCC123,2.86933,1.64478,1.20332,1.9201,81.65,-0.2261,0.0781,0.3042,1080.7312,0.185294,-387.071299,-387.063923,-387.062979,-387.102801,30.626,-2026.3947334121,-2040.430854724,-2052.285754752,-1883.536661981
gdb_126545,CCCc1[nH]nc(n1)O,4.66942,0.80913,0.72096,3.5142,74.41,-0.2292,0.0168,0.246,1573.3677,0.149095,-435.309928,-435.301023,-435.300079,-435.344735,32.201,-1730.3240645411,-1740.733183833,-1750.809095846,-1608.672032256
gdb_66421,OC12C(CC1=O)C2C=O,2.42501,1.30386,1.16603,2.1769,68.46,-0.2534,-0.04,0.2134,1101.4771,0.109935,-457.749683,-457.741244,-457.7403,-457.783062,30.634,-1552.2539530841,-1560.2904608471,-1568.587384845,-1450.174554018
gdb_34668,C1CCOC(=NC1)C#N,3.4016,1.20782,0.9394,5.9046,76.92,-0.2711,-0.0514,0.2197,1219.2324,0.137603,-418.025235,-418.017137,-418.016193,-418.058401,29.887,-1700.623436062,-1710.651029882,-1720.13394589,-1584.935249313
gdb_104618,CC1CC(CN)(O1)C#N,2.39309,1.3022,1.01434,5.3339,76.41,-0.2481,0.0162,0.2643,1246.4768,0.158464,-419.200152,-419.19054,-419.189596,-419.234869,34.959,-1810.042807901,-1820.8974585831,-1831.566366601,-1681.9569258391
gdb_79585,CN1C2C3CC3(O)C12C,2.15036,1.70656,1.53115,1.7664,78.97,-0.2287,0.0684,0.2971,1033.1601,0.169302,-403.082493,-403.07348,-403.072536,-403.115393,34.85,-1884.814897814,-1896.9346066401,-1908.196510663,-1749.211457932
gdb_4820,Cn1cc(nc1)OC,7.03696,1.29134,1.10631,2.8399,68.74,-0.1917,0.0328,0.2245,1065.7767,0.131312,-379.948782,-379.940768,-379.939824,-379.981531,28.141,-1556.496541433,-1565.687665756,-1574.578213268,-1449.6738018361
gdb_28365,Cc1cnc(oc1=O)O,3.24864,1.43281,1.0004,0.667,68.29,-0.2438,-0.0532,0.1906,1104.9645,0.101103,-473.903594,-473.895848,-473.894904,-473.935961,28.575,-1500.230319439,-1507.812510686,-1515.5164386791,-1403.893255232
gdb_114866,CCC1CC2COC2C1,3.94024,0.97375,0.87056,1.8439,85.05,-0.2408,0.0779,0.3187,1429.6416,0.207417,-388.29263,-388.283859,-388.282915,-388.326557,33.676,-2164.939307977,-2179.8771597221,-2192.91805176,-2010.2319840991
gdb_13729,COCCC1OC1C,5.81811,0.80288,0.76407,1.0329,73.13,-0.253,0.0934,0.3465,1546.1085,0.174747,-386.112629,-386.103031,-386.102087,-386.147921,33.211,-1819.5018785671,-1831.2538671191,-1842.516398651,-1687.8931609791
gdb_77475,CC1CC2(C)C(O)C12C,1.96709,1.46039,1.35751,1.4943,86.47,-0.2305,0.076,0.3064,1188.7701,0.203678,-388.274466,-388.264219,-388.263275,-388.308523,39.059,-2153.5412345011,-2167.5528829621,-2180.593775,-1998.9154867931
gdb_127165,CN(C=N)c1ncno1,4.40299,1.14825,0.916,1.4234,72.41,-0.2422,-0.0221,0.2201,1198.267,0.114044,-450.131198,-450.123103,-450.122159,-450.164589,28.379,-1469.907829541,-1478.158945382,-1486.45586938,-1367.115580251
gdb_18639,CC1C2CCC(O)C12,2.58766,2.16095,1.688,1.3682,73.8,-0.2499,0.0721,0.322,893.8986,0.178415,-349.002132,-348.994069,-348.993125,-349.034441,30.881,-1886.8398693571,-1899.5557117331,-1910.818243265,-1753.6153160941
gdb_126750,CCn1cnc(n1)OC,4.87471,0.93996,0.83522,2.6184,75.74,-0.2234,0.0151,0.2385,1415.4554,0.148645,-435.291679,-435.282711,-435.281767,-435.326215,31.491,-1718.8726528,-1729.242239025,-1739.318151038,-1597.050565576
gdb_62506,CC1(O)C(C#N)C1C#N,1.8811,1.6032,1.12911,5.8112,71.24,-0.291,-0.0124,0.2787,1107.1081,0.110745,-416.820055,-416.811002,-416.810058,-416.853741,32.665,-1572.2137593561,-1579.864976593,-1588.161900591,-1470.2228390591
gdb_69926,OC12CC1C1OC2C=C1,3.07814,1.78734,1.65744,2.6538,69.99,-0.2351,0.0042,0.2393,878.103,0.137331,-421.781478,-421.774804,-421.77386,-421.811986,28.396,-1708.538834588,-1719.460628733,-1728.943544741,-1591.542919083
gdb_79206,CC1C2C3CC1(C#C)C23,2.55665,1.6195,1.28307,0.7345,85.96,-0.2434,0.0391,0.2825,1061.917,0.158809,-348.67594,-348.667896,-348.666951,-348.708063,32.439,-1915.3218753581,-1927.1623426791,-1937.830623188,-1786.48047246
gdb_42848,O=C1C2NC1C1OCC21,2.71476,1.92324,1.62619,3.9615,66.95,-0.246,-0.0182,0.2278,871.099,0.126588,-437.836127,-437.829626,-437.828682,-437.867016,26.005,-1594.227402585,-1604.3685755341,-1613.258495537,-1483.847941976
gdb_126078,CC1OC1C1=NON=N1,4.0284,1.12988,1.03736,2.8104,64.08,-0.2899,-0.0789,0.211,1136.1989,0.099564,-469.92571,-469.918101,-469.917157,-469.958743,27.132,-1353.233198644,-1360.900731115,-1368.604659108,-1256.9538652651
gdb_27662,c1c(c(oc1N)N)C#N,3.25742,1.23299,0.89948,5.5554,73.67,-0.2056,-0.0001,0.2055,1202.603,0.102042,-432.91262,-432.904222,-432.903278,-432.945576,30.962,-1481.694958597,-1488.868013976,-1496.571941969,-1385.623330697
gdb_19318,C#CC12CC1C1CN21,4.74581,1.74961,1.5356,1.9608,72.61,-0.2206,0.0222,0.2428,842.1467,0.118022,-325.399177,-325.39245,-325.391506,-325.429666,27.067,-1497.2371015091,-1506.3485321891,-1514.646083696,-1396.2458030491
gdb_112318,OCC1CC(=O)C2CN12,3.08173,1.302,1.11724,3.8915,72.12,-0.236,-0.016,0.22,1118.8782,0.148099,-439.077362,-439.069149,-439.068204,-439.110245,31.21,-1745.2619162861,-1756.1058993151,-1766.181183819,-1622.762746851
gdb_90243,CC1OC23COC2C1C3,3.47771,1.50696,1.408,2.2797,75.98,-0.2311,0.0511,0.2823,1001.6467,0.159606,-422.911761,-422.904532,-422.903588,-422.942942,29.92,-1789.9499697211,-1802.300601859,-1812.969509877,-1660.0054060011
gdb_11520,OC(CC1CO1)C#C,4.89215,1.05173,0.95197,2.8012,67.21,-0.2647,0.0276,0.2923,1206.0091,0.127862,-383.672679,-383.664028,-383.663084,-383.706378,30.964,-1544.1145338451,-1552.906562444,-1561.797109956,-1438.248117964
gdb_93755,CC1OCC(C)=C1C=O,2.0165,1.65122,0.97679,3.6249,82.01,-0.2421,-0.0598,0.1824,1225.8036,0.157302,-423.057049,-423.047597,-423.046653,-423.091618,33.779,-1881.1194973131,-1892.075176944,-1902.744084962,-1753.300934085
gdb_54837,CC12OCC1C2C(N)=O,2.66697,1.43926,1.13378,3.8202,73.06,-0.2304,0.0241,0.2545,1123.0103,0.146846,-439.078458,-439.069586,-439.068641,-439.112695,33.142,-1745.9496661501,-1756.3801207481,-1766.455405252,-1624.300143901
gdb_32571,CCn1c(ccc1C)C,1.88192,1.82646,1.0155,2.0335,90.81,-0.1825,0.0481,0.2306,1256.0892,0.193974,-367.266808,-367.256904,-367.25596,-367.30135,36.76,-2136.807451998,-2150.1457833021,-2162.593679335,-1989.119443794
gdb_66256,CC1(CCNC1=O)C#C,2.01801,1.62735,1.40931,3.6368,77.74,-0.2382,0.0189,0.2571,1058.8522,0.147441,-401.966478,-401.957551,-401.956607,-401.999761,33.753,-1812.357061093,-1822.7536302051,-1832.829542218,-1690.36491893
gdb_21343,c1cn(nn1)CC#N,6.29057,1.35313,1.20312,2.9891,60.2,-0.2777,-0.0238,0.2539,930.5029,0.085655,-373.70206,-373.695456,-373.694512,-373.734047,22.872,-1241.486395924,-1248.007469452,-1254.526032944,-1160.567227847
gdb_131458,c1c(c(no1)O)NC=O,3.24403,1.28731,0.9216,3.8321,62.52,-0.2366,-0.0174,0.2192,1146.0505,0.089883,-489.896844,-489.88925,-489.888306,-489.929423,27.687,-1347.390462345,-1354.178854707,-1361.289786695,-1257.563804013
gdb_104040,COC1(C)CC2OC2C1,3.1191,1.20394,1.14819,2.5183,77.55,-0.2468,0.0846,0.3314,1188.9498,0.181737,-424.209579,-424.200724,-424.19978,-424.243169,34.191,-1976.4908251691,-1989.598233161,-2001.453133189,-1834.6869688581
gdb_98738,CNC(=O)C1CC1C=O,2.97837,0.94945,0.84719,5.0702,76.22,-0.2371,-0.0185,0.2187,1419.571,0.146346,-439.117648,-439.107966,-439.107021,-439.153332,33.782,-1770.54174386,-1780.463916168,-1790.539200672,-1649.800227134
gdb_96840,CN=C1CC(O)C(=O)N1,3.46498,1.11862,0.87148,1.8232,73.36,-0.2553,-0.016,0.2393,1294.6669,0.135995,-455.195912,-455.187049,-455.186104,-455.230093,32.067,-1671.0489368921,-1680.595858818,-1690.078147317,-1555.741648106
gdb_9023,CC(C#N)C#CC#N,4.7123,0.92404,0.79808,4.659,72.39,-0.3067,-0.0624,0.2443,1318.3716,0.083137,-340.381936,-340.373819,-340.372875,-340.4151,27.554,-1338.15666741,-1343.7295748391,-1350.248138331,-1258.592291264
gdb_83058,CC1N2CC=CC12C#N,2.68656,1.5055,1.24706,5.1846,78.56,-0.2421,-0.0153,0.2269,1056.0476,0.136672,-380.86505,-380.857174,-380.85623,-380.897176,30.361,-1736.78175966,-1746.949287987,-1756.432203995,-1620.696987223
gdb_107311,COC12CC1C=C(C)C2,3.35259,1.16196,0.97338,1.2055,85.17,-0.2188,0.0248,0.2436,1298.732,0.181646,-387.084278,-387.075238,-387.074294,-387.11773,34.656,-2034.539172723,-2047.5311190591,-2059.386019087,-1892.904743842
gdb_74281,CC1=CC(OCC1)(C)C,2.46263,1.31938,1.08259,1.2416,89.27,-0.2332,0.0283,0.2615,1276.1914,0.204724,-388.317735,-388.308078,-388.307134,-388.351416,37.63,-2180.6929214221,-2195.0748001931,-2208.115692231,-2025.83123033
gdb_117503,CCOC(C#C)C#CC,2.22482,0.8618,0.64915,0.6599,88.1,-0.2524,0.0169,0.2694,1776.5526,0.154432,-385.816416,-385.805205,-385.804261,-385.854724,38.077,-1866.7959768791,-1876.648495688,-1887.317403706,-1741.579693474
gdb_15714,CCC1CCOC1C,3.12267,1.53674,1.15701,1.5944,77.68,-0.2374,0.0809,0.3184,1122.6006,0.200783,-350.222653,-350.213758,-350.212814,-350.256244,33.122,-2024.876161632,-2038.8470220081,-2051.29554555,-1879.085113135
gdb_49078,O=CC12CCN3C1CC23,2.93061,1.70301,1.24138,1.4328,76.0,-0.2324,-0.0338,0.1986,1007.6357,0.149141,-401.896031,-401.888885,-401.887941,-401.927738,28.304,-1768.15093457,-1779.6650972111,-1789.741009224,-1645.1698382231
gdb_38087,C1C2C=CC3C=CC1N23,2.67969,2.3844,1.57112,1.3968,79.65,-0.2076,0.0009,0.2085,874.4529,0.151798,-364.805594,-364.799452,-364.798508,-364.835765,26.259,-1848.0767559,-1860.2215650861,-1870.297477099,-1724.3878294011
gdb_4736,C#Cc1[nH]cc(n1)O,6.68915,1.36412,1.13306,2.5517,68.8,-0.2026,-0.0185,0.1841,960.1578,0.08457,-377.529309,-377.522448,-377.521504,-377.560112,26.095,-1293.958698504,-1300.319129728,-1306.83769322,-1212.656749937
gdb_59244,CC(O)C1C2OC2C1C,2.43662,1.43355,1.0565,1.0077,77.96,-0.249,0.0735,0.3225,1205.3342,0.180649,-424.188261,-424.178783,-424.177839,-424.222359,35.84,-1963.1135883071,-1975.8300581921,-1987.68495822,-1821.6285065681
gdb_87213,CC1OC1(C)CC1CC1,4.15902,0.84151,0.78042,1.6134,86.65,-0.2517,0.0889,0.3406,1578.1175,0.203527,-388.270716,-388.260481,-388.259537,-388.306273,37.926,-2151.188075751,-2165.2072543201,-2178.248146358,-1997.503591543
gdb_27893,Cc1cc(nc(n1)O)O,2.05295,1.82421,0.9717,1.8986,71.33,-0.2438,-0.0216,0.2222,1146.1582,0.114171,-454.039148,-454.031393,-454.030449,-454.071664,29.233,-1573.0207359301,-1581.48583234,-1589.782756338,-1470.0396064311
gdb_106749,CCC12OC1(C)CC2=O,2.13907,1.60286,1.07213,3.0255,76.85,-0.2363,-0.0215,0.2148,1188.572,0.156254,-423.022612,-423.013181,-423.012237,-423.05709,34.528,-1859.5099698801,-1870.4788272,-1881.147735218,-1731.634303333
gdb_75255,CC1=CCC23CC12CC3,2.64737,1.68767,1.34302,0.2781,87.66,-0.2104,0.0273,0.2378,1063.3325,0.183945,-349.933876,-349.925974,-349.92503,-349.965703,32.216,-2076.836416868,-2090.5430959551,-2102.397995983,-1934.4383095341
gdb_44756,N=C1OC2CC1(C2)C#C,2.76078,1.69365,1.25136,3.0324,76.41,-0.2597,0.0247,0.2844,1000.0017,0.125043,-400.704875,-400.697594,-400.69665,-400.736407,29.253,-1648.54144408,-1658.193787518,-1667.083707521,-1538.82149543
gdb_57805,CC(O)C#CCC1CC1,4.26568,0.59019,0.5434,1.7487,88.72,-0.2475,0.0423,0.2899,2084.4953,0.18047,-387.048875,-387.038319,-387.037375,-387.087062,37.615,-2012.3234715961,-2024.364114288,-2036.219014316,-1873.66029783
gdb_37739,C1C2C3N4CCOC13C24,3.33759,2.0281,1.52766,0.3739,74.55,-0.2088,0.0873,0.2962,882.4102,0.150293,-401.84134,-401.835162,-401.834218,-401.871464,26.584,-1733.831839851,-1745.9534312041,-1756.029343217,-1609.857396757
gdb_114658,CCC1CC2CC1C2C,3.14591,1.08009,0.98944,0.098,92.53,-0.2783,0.0932,0.3715,1384.4082,0.230888,-352.356782,-352.347758,-352.346814,-352.390133,36.061,-2341.5284981941,-2358.0853231591,-2372.312207207,-2173.344791032
gdb_39019,C1CC2=CCC3OC3C12,2.9966,1.70625,1.25887,1.5438,81.21,-0.2325,0.0219,0.2544,1026.3644,0.161618,-385.873063,-385.865979,-385.865035,-385.904352,28.912,-1902.3424792021,-1914.7847276541,-1925.453635672,-1772.7217101261
gdb_70682,OC12CC1OCC=CC2,2.49531,1.69734,1.26309,1.1442,76.6,-0.2345,0.0212,0.2557,1047.4892,0.159614,-423.003104,-422.995104,-422.99416,-423.035145,32.077,-1847.2685243081,-1859.1353470071,-1869.8042550251,-1717.863618328
gdb_115037,CCC1CC=CC1C=O,1.97847,1.43111,0.90912,2.8898,84.18,-0.2362,-0.027,0.2092,1328.5885,0.182056,-387.115692,-387.106375,-387.105431,-387.150525,34.247,-2054.2517404491,-2067.0698667921,-2078.92476682,-1913.4839014971
gdb_88557,CN1CC1C12CC1CC2,3.37739,1.15225,1.0773,1.2082,86.61,-0.2179,0.0895,0.3074,1245.8863,0.194742,-367.148737,-367.14003,-367.139086,-367.182276,33.867,-2062.716836859,-2076.8062964361,-2089.254192469,-1914.399437128
gdb_124677,CC(C=O)N1C=CN=N1,3.86154,1.03953,1.00645,2.4846,71.19,-0.2658,-0.0504,0.2154,1207.8576,0.123875,-434.071901,-434.063519,-434.062575,-434.106216,29.383,-1581.3025997121,-1590.262800723,-1599.152720726,-1472.7127947711
gdb_110677,OCC1C2C3COC1C23,3.10602,1.41436,1.26141,1.9111,73.78,-0.2358,0.0782,0.314,1059.4677,0.160969,-422.985513,-422.977862,-422.976918,-423.017822,29.945,-1836.2300134891,-1848.3158368291,-1858.984744847,-1706.9932799211
gdb_125610,Cc1c(c([nH]n1)C=O)N,3.35648,1.23426,0.9083,3.7193,78.47,-0.2148,-0.0508,0.164,1227.613,0.124967,-434.107043,-434.098233,-434.097289,-434.14045,31.928,-1603.35452099,-1612.046148149,-1620.936068152,-1494.194937877
gdb_80857,CC1C2CC(O)C1(C)O2,1.82799,1.8145,1.65904,1.6474,77.52,-0.2393,0.0673,0.3066,1035.6635,0.182037,-424.214661,-424.205749,-424.204804,-424.247406,35.027,-1979.679825907,-1992.7514658861,-2004.6057384051,-1837.3457244911
gdb_3586,C1C2CC3CC3C12,4.62155,3.03741,2.43263,0.3157,65.87,-0.2409,0.0817,0.3226,627.5276,0.151376,-272.562906,-272.557364,-272.55642,-272.591766,23.299,-1652.088124948,-1663.720259281,-1673.204430307,-1539.453396993
gdb_6210,CC1=NCC(O1)(C)C,3.62899,1.58611,1.47706,1.5642,72.11,-0.2373,0.0353,0.2727,977.7357,0.164357,-365.106731,-365.098084,-365.09714,-365.139852,31.959,-1803.872511904,-1815.332708771,-1826.002244298,-1677.534869916
gdb_104737,CCC1(CO)OC1(C)C,1.84528,1.46183,1.01831,2.2363,81.65,-0.254,0.0758,0.3299,1315.8119,0.202553,-425.418841,-425.407886,-425.406942,-425.454554,40.449,-2107.461993613,-2121.0287381931,-2134.0696302311,-1953.619377137
gdb_101413,CCN(C)C1CNC1=O,3.03773,1.03176,0.92982,2.8607,80.21,-0.2034,0.0325,0.2359,1370.0701,0.181946,-420.411252,-420.401254,-420.400309,-420.446754,35.967,-1942.167337887,-1954.556875583,-1966.411148102,-1801.203088618
gdb_55993,NC(=O)NC1COC1=O,3.55829,0.92711,0.84093,4.6133,63.24,-0.2649,-0.0026,0.2624,1345.1419,0.112992,-491.139742,-491.131114,-491.13017,-491.174285,30.699,-1499.468523513,-1507.3851770571,-1515.682101055,-1397.503331085
gdb_97553,CCC#CC(C)(O)CO,3.1752,0.69953,0.66136,2.7156,84.77,-0.2465,0.0362,0.2827,1825.9734,0.178955,-424.203172,-424.191784,-424.190839,-424.241334,40.4,-1972.4703750061,-1983.9883027011,-1995.84257522,-1833.5354898431
gdb_72455,OC12COC(C1)C1NC21,2.38956,2.16916,1.52854,2.0859,69.34,-0.2378,0.0711,0.3088,903.826,0.150621,-439.053252,-439.046497,-439.045553,-439.083846,28.779,-1730.1326742961,-1741.891565447,-1751.96747746,-1606.19713676
gdb_72441,CC12COC(C1)C1CN21,2.31857,2.22763,1.54443,1.8894,77.06,-0.2358,0.0858,0.3216,941.0846,0.173582,-403.125902,-403.118806,-403.117861,-403.156789,30.07,-1912.0544359951,-1925.377079574,-1936.638356088,-1775.187820496
gdb_60903,CN(C=O)C12CC1OC2,3.26958,1.12612,1.02836,2.7379,73.25,-0.2411,0.019,0.2601,1208.2595,0.146581,-439.055115,-439.046377,-439.045433,-439.089166,31.686,-1731.301723563,-1741.816264367,-1751.89217638,-1609.53548464
gdb_13489,CC(O)C1CCC1=O,3.11564,1.68257,1.41969,2.2439,67.96,-0.244,-0.024,0.22,960.7369,0.152436,-384.952759,-384.944361,-384.943417,-384.985718,31.171,-1719.5246346511,-1730.252528515,-1740.329068037,-1599.822900338
gdb_23578,CC1C2C3N2C1C3=NO,2.75545,1.54222,1.20442,1.6696,75.71,-0.2306,0.0076,0.2382,1054.6061,0.135969,-417.902355,-417.89453,-417.893586,-417.934596,30.229,-1623.5151301421,-1633.714033919,-1643.1969499271,-1507.2464975681
gdb_71277,OC12CC3C(OC1=O)C23,2.67586,2.09575,1.48984,3.2548,63.41,-0.2668,-0.0007,0.2661,869.7849,0.113711,-457.76702,-457.760404,-457.75946,-457.797729,26.907,-1563.1330766171,-1572.313533287,-1580.610457285,-1459.3782285211
gdb_124429,CC(C#N)N1C=CC=N1,3.37911,1.22872,1.01372,2.1585,75.03,-0.2546,0.0048,0.2594,1163.5417,0.12578,-396.960637,-396.952485,-396.951541,-396.994383,29.414,-1648.159291099,-1657.2644466891,-1666.154366692,-1539.4684572091
gdb_70751,CC12COCCCC1N2,2.39837,1.58044,1.17215,1.7948,81.38,-0.2326,0.0788,0.3114,1145.7508,0.196344,-404.33216,-404.323768,-404.322824,-404.36457,33.673,-2041.1405674031,-2055.427064806,-2067.874960839,-1891.858686339
gdb_130057,C#CCn1ccc(n1)N,5.90127,0.91431,0.8049,1.6388,78.48,-0.1987,0.0287,0.2274,1367.2048,0.124934,-396.908119,-396.899542,-396.898598,-396.942069,31.705,-1615.203773437,-1624.042237702,-1632.932157705,-1506.640951383
gdb_72009,OC12CN3CC1(C=O)C23,2.76087,1.64608,1.19675,3.854,70.41,-0.2359,-0.0249,0.2109,1012.8647,0.123701,-437.806798,-437.799208,-437.798264,-437.838789,29.265,-1575.8231911241,-1585.281006772,-1594.170926775,-1466.1352454331
gdb_13593,CC1OC1C(=O)CO,4.42344,1.20268,1.11693,3.0401,62.82,-0.2708,-0.0438,0.227,1094.0599,0.127824,-420.867611,-420.859133,-420.858189,-420.901005,30.042,-1529.7602654701,-1538.6602256171,-1547.550773129,-1423.446435672
gdb_14448,CC12CN3C1C=CC23,3.37732,2.51743,2.022,1.9294,71.88,-0.2125,-0.0047,0.2077,750.0301,0.143562,-326.649581,-326.643277,-326.642333,-326.679486,26.059,-1654.025245231,-1665.179217706,-1674.662761223,-1539.296519743
gdb_13219,OCC(O)C1CCC1,4.38635,1.14038,0.96045,2.4644,71.13,-0.2536,0.061,0.3146,1228.1488,0.177003,-386.12322,-386.114479,-386.113535,-386.156778,32.468,-1826.147826386,-1838.4375901511,-1849.700121683,-1693.451008192
gdb_38259,C1C2CC11CCOCC21,3.07755,1.61508,1.33475,1.1567,82.31,-0.243,0.0914,0.3344,1028.4868,0.186477,-387.039286,-387.032446,-387.031502,-387.070079,29.46,-2006.3062877951,-2020.6787539311,-2032.533653959,-1863.0033124831
gdb_73809,CC1=C(C)C2(C)CC1O2,2.3973,1.67991,1.17705,1.8267,84.77,-0.2121,0.0198,0.2319,1143.077,0.180765,-387.068267,-387.059037,-387.058092,-387.101565,35.348,-2024.4921261241,-2037.3648457501,-2049.219118269,-1882.7610608571
gdb_82595,OC1C2CC3C(O)C1C23,2.17636,2.14321,1.62312,3.087,73.2,-0.2424,0.0555,0.2978,922.0531,0.161621,-422.982991,-422.975788,-422.974844,-423.014134,30.03,-1834.6474357911,-1847.0143831631,-1857.683291181,-1704.6790267291
gdb_120272,COCC1C(O)C2CN12,3.18808,1.05544,0.9211,1.9923,75.66,-0.2365,0.062,0.2985,1341.5437,0.169917,-440.21275,-440.20336,-440.202416,-440.247548,34.015,-1829.8764848641,-1841.7589952881,-1853.020899311,-1695.208033392
gdb_25136,N=C1OC=NC(=C1)C#C,3.86538,1.22649,0.93106,1.2125,80.84,-0.2381,-0.0763,0.1618,1156.7201,0.089559,-415.606069,-415.598701,-415.597757,-415.638097,27.687,-1438.278238396,-1445.20970281,-1452.320634798,-1348.617869949
gdb_82147,CC1C2OC2C1OC=O,3.24794,1.09465,0.94844,4.8956,70.0,-0.2665,0.0039,0.2703,1246.1208,0.133977,-458.940524,-458.931977,-458.931032,-458.974684,30.651,-1671.6657782391,-1681.411620518,-1690.893909017,-1556.7055019301
gdb_44896,O=C1CC2OC1C2C#C,4.10964,1.19017,1.1045,2.5604,71.84,-0.2399,-0.0293,0.2106,1091.3109,0.111845,-420.575877,-420.568502,-420.567558,-420.607767,28.628,-1579.864976593,-1588.5697814411,-1596.866705439,-1477.107240298
gdb_84136,CC1=CC(O)C(C1)C#N,2.12984,1.37796,0.97445,5.0507,78.65,-0.262,-0.0034,0.2586,1247.5014,0.14756,-401.981435,-401.972456,-401.971512,-402.015742,33.036,-1821.742713206,-1832.1066518501,-1842.182563863,-1700.393140259
gdb_115157,CCC1COC(=O)C1C,3.09763,1.10711,0.90264,4.4995,77.88,-0.2584,0.0153,0.2737,1346.7261,0.182897,-424.284677,-424.275343,-424.274399,-424.318957,34.507,-2023.6154960511,-2036.4223272321,-2048.2772272601,-1882.24462095
gdb_70117,CC12CC1C=CN2C=O,2.72832,1.55119,1.13764,3.7889,80.38,-0.2109,-0.0081,0.2028,1091.4575,0.14816,-401.974007,-401.965992,-401.965048,-402.006373,31.075,-1817.081576354,-1828.0504336741,-1838.126345687,-1694.5140084381
gdb_40267,C1OC11CCCC=CC1,2.71053,1.46711,1.11967,1.7793,83.45,-0.237,0.0204,0.2574,1156.6692,0.184182,-387.084614,-387.076373,-387.075429,-387.117721,32.381,-2034.750015747,-2048.2433417741,-2060.098241802,-1892.899096261
gdb_13114,CCNC1COC1=O,4.05976,1.26394,1.03514,4.3218,65.14,-0.2375,0.0065,0.2441,1144.3342,0.142218,-401.010031,-401.001786,-401.000842,-401.043469,29.023,-1606.8591587551,-1616.793881243,-1626.27742476,-1493.83537522
gdb_39547,C1C=CC2C3C4C3N1C24,3.29655,2.07136,1.63105,0.7916,78.73,-0.2057,0.0204,0.226,859.3992,0.151151,-364.750735,-364.74473,-364.743786,-364.780678,26.237,-1813.6522396691,-1825.8830175881,-1835.958929601,-1689.8202411181
gdb_76717,CC1C(CNC=O)N1C,2.70883,1.02114,0.96694,2.8224,80.13,-0.2184,0.0283,0.2467,1353.0895,0.181425,-420.398535,-420.388263,-420.387319,-420.434517,36.591,-1934.187305934,-1946.4049061641,-1958.259806192,-1793.5242609851
gdb_41822,C1OC2CC1COCC2,2.29505,1.94268,1.45805,0.9347,76.96,-0.2396,0.073,0.3126,995.0731,0.186598,-424.237547,-424.23019,-424.229246,-424.269223,29.909,-1994.0409968811,-2008.0884133551,-2019.943313383,-1851.0360883441
gdb_83334,CC1C2CCC1(C)C2C,1.99738,1.58251,1.43649,0.1355,92.12,-0.273,0.0853,0.3582,1163.9932,0.229877,-352.363304,-352.353949,-352.353004,-352.396348,37.553,-2345.6211118921,-2361.9702313781,-2376.196487917,-2177.244759467
gdb_89199,CC1CC2(O)C1OC2=N,2.63069,1.53811,1.19856,1.8114,73.35,-0.2656,0.0162,0.2818,1082.8137,0.146931,-439.071476,-439.062935,-439.061991,-439.104517,32.402,-1741.5683983121,-1752.206558389,-1762.282470402,-1619.168375299
gdb_48380,O=CC1(OC1C#N)C#C,2.72728,1.26241,0.98924,3.3684,68.14,-0.2845,-0.0711,0.2134,1138.1151,0.073604,-435.430809,-435.422244,-435.4213,-435.464475,29.874,-1340.5719495511,-1345.863732948,-1352.381668931,-1258.677004979
gdb_73455,CC12OCC3CC1C23O,2.2233,1.95589,1.56582,0.975,74.35,-0.2172,0.0646,0.2817,965.666,0.15924,-422.99593,-422.9879,-422.986956,-423.027857,31.884,-1842.7667747421,-1854.6147721711,-1865.283680189,-1713.290332736
gdb_10181,CCCC(CO)C#N,3.39619,1.05967,0.85156,3.2512,72.1,-0.282,0.0272,0.3091,1365.0256,0.164316,-365.083476,-365.073812,-365.072868,-365.118447,33.67,-1789.2797901091,-1800.101810323,-1810.77134585,-1664.1030397711
gdb_110004,COC1C(O)CC1C=O,2.41103,1.23924,0.90518,2.2417,72.92,-0.2436,-0.0234,0.2203,1293.9472,0.157165,-460.142498,-460.132936,-460.131992,-460.177797,34.175,-1798.0636610911,-1808.949687223,-1819.618595241,-1670.447155761
gdb_92599,CC1OC2CCCC12C,2.03294,1.66763,1.46512,1.6147,84.46,-0.2389,0.0826,0.3215,1105.7539,0.206612,-388.306614,-388.297825,-388.296881,-388.339371,34.985,-2173.7143938331,-2188.640950416,-2201.681842454,-2018.272884425
gdb_19689,CCC1C2C3CC1N23,4.57658,1.58644,1.46898,1.8246,73.53,-0.2389,0.0729,0.3118,939.3882,0.167291,-327.871438,-327.864353,-327.863409,-327.902832,27.72,-1792.8998895301,-1805.3408829641,-1816.010418491,-1665.734563171
gdb_113516,COC1CC11COC1=N,2.82585,1.15338,1.07146,2.1091,75.0,-0.2464,0.0244,0.2708,1215.726,0.146708,-439.051057,-439.042277,-439.041333,-439.084896,31.993,-1728.7552920411,-1739.2434774671,-1749.31938948,-1606.85602121
gdb_11296,OC1CCC(C1)C#C,4.43524,1.32462,1.16503,1.9872,73.61,-0.252,0.0591,0.3111,1055.3283,0.153986,-347.784456,-347.77631,-347.775366,-347.817215,30.823,-1750.588840187,-1761.4754938281,-1771.55203335,-1631.017627746
gdb_24833,N=C1C=COC=NC1=O,2.7387,1.74281,1.11352,4.1279,69.97,-0.2627,-0.0762,0.1865,1001.2729,0.090724,-452.7663,-452.759129,-452.758185,-452.798738,26.134,-1402.148780212,-1409.20323639,-1416.3141683781,-1312.489666783
gdb_109204,COC1=NCC(N1)C=O,3.25382,1.14264,0.9805,1.1934,70.49,-0.2284,-0.0346,0.1938,1232.847,0.136375,-455.166425,-455.157789,-455.156845,-455.200367,30.601,-1652.5455790091,-1662.234945478,-1671.717861486,-1537.0883155721
gdb_125050,Cc1c(noc1N)C=O,3.131,1.33781,0.94357,4.3063,71.21,-0.2247,-0.06,0.1646,1165.1141,0.111824,-453.957564,-453.948849,-453.947905,-453.991307,30.963,-1521.826041674,-1529.688729444,-1537.985653442,-1419.614865718
gdb_21423,N=C1NN=NN1C=O,3.7605,2.07941,1.339,4.8996,56.33,-0.2517,-0.0646,0.1871,813.2708,0.072697,-426.878733,-426.872054,-426.87111,-426.909816,23.506,-1067.070269374,-1072.654471965,-1078.580039452,-991.705183456
gdb_61822,CC(CC=O)C1CN1C,2.99138,0.87888,0.73957,2.4514,83.8,-0.2308,-0.0231,0.2076,1569.828,0.191156,-404.326179,-404.315653,-404.314709,-404.362748,37.444,-2037.3874360741,-2050.334829271,-2062.782725304,-1890.715364941
gdb_38717,C1C2CC3CCCC12O3,2.57311,1.99718,1.54724,1.4849,80.89,-0.239,0.078,0.317,959.2314,0.186387,-387.087478,-387.080573,-387.079629,-387.118185,29.84,-2036.547201523,-2050.8788795741,-2062.733779602,-1893.1902604371
gdb_116721,COC=NC1COC1=O,3.60094,0.90118,0.76704,1.928,69.21,-0.2503,0.0006,0.2509,1455.4175,0.12293,-475.031281,-475.02218,-475.021235,-475.066846,30.585,-1580.012441208,-1588.521463248,-1597.410755742,-1472.311189011
gdb_34708,C#CC1C2C3C=CC1N23,3.21397,1.6373,1.4497,1.2307,77.0,-0.2204,-0.0036,0.2168,933.4806,0.125451,-363.530788,-363.523935,-363.522991,-363.561891,27.868,-1675.97613756,-1685.8976823591,-1694.787602362,-1566.2430112211
gdb_133150,Cc1c(cnnc1O)F,2.35643,1.82683,1.03561,2.4119,67.3,-0.244,-0.0451,0.1989,1048.5488,0.100649,-478.005366,-477.997721,-477.996777,-478.037751,28.298,-1455.26239699,-1462.9079666461,-1470.6118946391,-1358.9717684491
gdb_127705,Cn1nc(c(=O)nn1)N,3.2922,1.50845,1.04127,5.568,71.86,-0.232,-0.0566,0.1754,1072.0627,0.10136,-466.164753,-466.156658,-466.155714,-466.197504,29.362,-1342.359722692,-1349.72165828,-1357.425586273,-1245.543241609
gdb_70862,CC12OC3(C)C=CC1C23,2.70309,1.85654,1.37584,1.336,80.31,-0.2182,0.0079,0.2261,1003.5138,0.158334,-385.864019,-385.856138,-385.855194,-385.895642,32.126,-1896.667287806,-1908.609411585,-1919.278319603,-1767.256106736
gdb_116278,CCC1OCOC1C=O,2.46707,1.33086,1.03965,3.1311,72.03,-0.247,-0.0304,0.2166,1216.6186,0.157725,-460.168591,-460.159282,-460.158338,-460.203765,32.533,-1814.4372534281,-1825.482039337,-1836.150947355,-1686.742309473
gdb_43092,O=C1C2CC3OC2C1O3,3.41293,1.74478,1.63829,2.2593,63.11,-0.2377,-0.0349,0.2028,842.8273,0.115204,-457.768339,-457.762386,-457.761441,-457.798649,24.367,-1563.9607609881,-1573.557256125,-1581.853552614,-1459.955536801
gdb_4300,Cc1cc(=O)[nH]cn1,4.04684,1.85166,1.2804,2.4113,67.09,-0.2399,-0.0411,0.1989,898.9725,0.109425,-378.802574,-378.795805,-378.79486,-378.833579,25.218,-1465.092325475,-1473.287593015,-1480.9915210081,-1370.546171954
gdb_41400,C1CC23CCC2OCC13,2.45747,1.95048,1.40078,1.4226,81.04,-0.2397,0.0891,0.3288,1006.8714,0.185398,-387.07924,-387.071934,-387.07099,-387.11074,30.141,-2031.3777823811,-2045.4578293231,-2057.312729351,-1888.5184559321
gdb_130653,c1c2n(nn1)CC(=O)O2,5.26266,1.37108,1.09525,1.677,60.86,-0.2642,-0.0493,0.2149,979.8191,0.079863,-468.820371,-468.814208,-468.813264,-468.851214,23.1,-1287.474648007,-1294.272453004,-1300.790388987,-1203.1920316901
gdb_113034,COC1OC(C=C1)C#N,4.0087,1.02623,0.87501,3.7587,71.68,-0.2832,-0.0194,0.2638,1294.2938,0.123661,-437.886971,-437.87847,-437.877526,-437.920894,30.178,-1626.1324701811,-1635.01862513,-1643.908545133,-1517.656871878
gdb_79618,OC1C2C3CC3C(=O)C12,2.25758,1.87001,1.45878,2.3991,71.59,-0.2353,-0.021,0.2142,959.2509,0.137113,-421.811093,-421.803768,-421.802824,-421.842764,29.335,-1727.1225136231,-1737.635799409,-1747.118715417,-1610.8563910851
gdb_36666,C#CC1NC1CCC#N,3.22018,0.7969,0.67912,5.0566,79.93,-0.2616,0.0216,0.2832,1594.3686,0.13506,-380.825044,-380.815822,-380.814878,-380.860081,33.119,-1711.677634606,-1721.0005358191,-1730.483451827,-1597.419540868
gdb_47895,O=C1CNCCNC=C1,2.75374,1.42658,1.03901,4.2872,81.1,-0.2082,-0.0374,0.1708,1157.3951,0.161834,-419.201424,-419.193253,-419.192308,-419.234132,31.851,-1810.840999349,-1822.5998905,-1833.268171009,-1681.494451706
gdb_52937,CC#CC12CC(O1)C2O,3.28179,1.00227,0.87551,1.8735,80.3,-0.2413,0.0164,0.2578,1374.4726,0.134131,-421.733503,-421.724756,-421.723812,-421.76866,32.08,-1678.4340903131,-1688.0550583011,-1697.5379743091,-1564.3554641491
gdb_112897,CC1CC(C)C(CO)C1,1.93447,1.28339,0.86486,1.2232,88.66,-0.2611,0.0777,0.3388,1457.8504,0.229292,-389.509941,-389.499693,-389.498749,-389.545297,38.97,-2300.9612963621,-2316.7494228021,-2330.97630685,-2133.7797210731
gdb_65180,OC1(CC1)C1NC1C#N,2.9594,1.24435,1.07148,5.6437,74.2,-0.2486,0.0124,0.261,1158.5463,0.135542,-417.971057,-417.962561,-417.961617,-418.004382,32.188,-1666.62625346,-1676.4040986981,-1685.887014706,-1551.037840642
gdb_117988,CC(C#C)C(O)CCO,3.46508,0.73063,0.68906,0.9289,81.16,-0.2534,0.0519,0.3053,1697.486,0.178632,-424.184136,-424.172838,-424.171894,-424.221055,40.309,-1960.5251136821,-1972.0995171871,-1983.9544172151,-1820.810234832
gdb_69056,CC12CCC1(CC=O)N2,3.09485,1.06196,0.9164,3.1658,80.77,-0.2238,-0.0233,0.2005,1333.5966,0.169193,-403.121535,-403.112208,-403.111264,-403.156579,34.2,-1909.3141041921,-1921.2367751921,-1932.498679215,-1775.0560436061
gdb_88668,CC1OC1C1CC(O)C1,4.28153,0.79231,0.73386,1.3769,79.98,-0.2559,0.073,0.3289,1588.3181,0.181114,-424.195216,-424.185713,-424.184769,-424.230283,35.271,-1967.4779134021,-1980.1786955621,-1992.03359559,-1826.6008878841
gdb_126211,CCc1c(onn1)CC,2.3442,1.28422,0.90471,4.073,78.89,-0.2542,-0.0294,0.2249,1341.9653,0.158175,-419.208437,-419.199065,-419.198121,-419.243799,33.306,-1815.2417199661,-1826.2469728081,-1836.9158808261,-1687.5605812091
gdb_128208,CNc1cc(nn1C)O,2.55195,1.33986,0.88961,3.2359,76.68,-0.1923,0.0454,0.2378,1286.5036,0.148357,-435.281621,-435.272326,-435.271381,-435.315803,33.726,-1712.561167278,-1722.7255580601,-1732.800842564,-1590.516941868
gdb_38593,C1C2C3OC4CC2N1C34,3.19724,2.1845,1.86933,0.9016,72.53,-0.2244,0.0834,0.3078,806.5864,0.152763,-401.907257,-401.901815,-401.900871,-401.936696,24.447,-1775.1953506041,-1787.778788581,-1797.854700594,-1650.791063845
gdb_99971,CC(C#C)C(C)(O)CO,2.74706,1.12153,0.95847,2.7414,80.33,-0.2528,0.0525,0.3053,1312.4927,0.17821,-424.190245,-424.179184,-424.17824,-424.225821,41.134,-1964.3585661631,-1976.0816893011,-1987.9365893291,-1823.8009427261
gdb_88791,CC1CN1C1COC1=N,2.85743,1.31545,1.08177,1.0599,77.13,-0.2315,0.0175,0.249,1171.525,0.159484,-419.170643,-419.162089,-419.161145,-419.204085,32.145,-1791.52564482,-1803.044200024,-1813.713108042,-1662.6396887831
gdb_24907,N=C1CC2=C(N1)OC=N2,4.97617,1.33048,1.05851,2.8528,69.9,-0.2068,0.0002,0.207,1043.5102,0.103815,-432.890044,-432.883379,-432.882435,-432.92113,25.953,-1467.528315413,-1475.788843889,-1483.492771882,-1370.283245683
gdb_93985,CC1CCN(C=O)C1=O,2.92862,1.3391,0.95868,5.8973,74.34,-0.2455,-0.0302,0.2152,1213.8114,0.147815,-439.157427,-439.148673,-439.147729,-439.191218,31.592,-1795.503424371,-1806.007925031,-1816.0838370441,-1673.574033108
gdb_81988,CC1C2CC2C1(C)C#N,2.35463,1.42794,1.28495,4.0735,82.66,-0.274,0.0385,0.3125,1121.0316,0.170627,-366.006041,-365.997103,-365.996159,-366.039085,34.429,-1973.516432509,-1985.6838320191,-1996.945736042,-1838.2593775951
gdb_73167,CC12CCC1OC2C#N,2.38662,1.48391,1.34613,4.4389,75.55,-0.2684,-0.0018,0.2667,1061.9741,0.147387,-401.931745,-401.923438,-401.922494,-401.964784,31.28,-1790.561790996,-1801.347415688,-1811.423327701,-1668.4165366371
gdb_17298,OC12CCC1C1CC21,3.04218,2.40721,1.84988,1.4519,70.19,-0.2236,0.079,0.3026,795.3579,0.154558,-347.747637,-347.740884,-347.73994,-347.777912,28.175,-1727.484586316,-1739.2453599941,-1749.321899516,-1606.3546415191
gdb_119438,CCCC12CC1C(=O)N2,4.44996,0.83305,0.77032,4.0564,80.67,-0.2427,0.012,0.2547,1534.1725,0.170599,-403.15323,-403.144219,-403.143275,-403.187509,33.776,-1929.2030019471,-1941.3239657911,-1952.585869814,-1794.4648969761
gdb_18017,COC1CC2COC12,3.71925,1.84874,1.49332,1.623,67.64,-0.2304,0.0594,0.2898,897.5484,0.153918,-384.887521,-384.879931,-384.878986,-384.92007,27.86,-1678.5872025091,-1689.822123645,-1699.898035658,-1558.6281895061
gdb_29791,Cn1cc(c(c1N)O)O,2.47834,1.53043,0.95772,2.0519,72.88,-0.1717,0.0507,0.2224,1183.9083,0.135479,-455.155935,-455.146294,-455.14535,-455.189882,35.206,-1645.963009599,-1655.021729523,-1664.504645531,-1530.508883707
gdb_25412,N=C1OC=C(C=O)C=C1,5.14858,1.04396,0.86797,2.2724,78.89,-0.2364,-0.0701,0.1663,1230.9536,0.101866,-436.732236,-436.724915,-436.723971,-436.764343,27.284,-1529.37748498,-1537.2269950611,-1544.930923054,-1433.133292105
gdb_79864,CC12C(O)C3C1CCN23,2.84459,1.61093,1.39392,0.902,78.57,-0.2287,0.0768,0.3056,1020.9178,0.171942,-403.096593,-403.088636,-403.087692,-403.128482,31.897,-1893.6627747141,-1906.445133044,-1917.707037067,-1757.4249232331
gdb_9416,CCC(C)OCCO,2.70523,1.22327,0.89713,2.2701,75.62,-0.2585,0.0732,0.3317,1350.0523,0.19776,-387.339731,-387.329286,-387.328342,-387.376496,36.683,-1961.667807571,-1974.6654014881,-1987.11392503,-1817.612448968
gdb_66429,CC12C3N1C1(C)C2C31C,2.73375,1.58873,1.25901,1.826,83.56,-0.202,0.0789,0.2809,1105.1236,0.16871,-365.914724,-365.905894,-365.90495,-365.947449,34.177,-1916.214193156,-1928.449363638,-1939.711267661,-1780.756962871
gdb_45331,N=C1CC2COC(=N)N12,2.54074,1.9462,1.21644,4.2062,71.43,-0.251,0.0057,0.2566,988.5473,0.126929,-434.074346,-434.067163,-434.066219,-434.106324,27.454,-1582.836859217,-1592.549443519,-1601.439363522,-1472.780565743
gdb_103739,COC1(C)CC1(C)C=O,2.64708,1.27126,1.01374,2.3489,80.92,-0.2478,-0.0255,0.2224,1256.5941,0.178377,-424.221708,-424.211188,-424.210244,-424.256766,38.172,-1984.10188183,-1996.1644873371,-2008.019387365,-1843.2192087311
gdb_126981,CCOc1c(nno1)C,3.25785,1.08952,0.82917,4.243,73.72,-0.2301,-0.0186,0.2115,1373.3259,0.133349,-455.129996,-455.120531,-455.119586,-455.16554,32.491,-1629.6860536481,-1638.855215156,-1648.337503655,-1515.2340596291
gdb_75872,C[C-]1C(=[NH2+])NC=CC1=O,2.28106,1.844,1.0281,6.7339,79.79,-0.2025,-0.0028,0.1997,1114.6701,0.137711,-418.074966,-418.066455,-418.065511,-418.107767,32.423,-1731.830086141,-1741.5985187441,-1751.081434752,-1615.9128586071
gdb_103547,COC1(C)C=CCC1O,2.05533,1.58574,1.32113,2.3954,79.82,-0.248,0.0062,0.2542,1123.4688,0.181224,-424.22837,-424.218825,-424.217881,-424.262483,36.179,-1988.2823467881,-2000.95677357,-2012.811673598,-1846.8066776841
gdb_49588,O=CC1C2CN2C1C=O,2.06546,1.97029,1.29571,2.8553,68.82,-0.2448,-0.0465,0.1983,989.1057,0.122664,-437.842396,-437.834267,-437.833323,-437.875747,29.255,-1598.1612565061,-1607.2808448031,-1616.170764806,-1489.326723055
gdb_31876,c1c(cnc(n1)CO)O,4.93823,1.03069,0.85724,4.4479,71.48,-0.2453,-0.0521,0.1932,1263.4611,0.11361,-453.99209,-453.984205,-453.983261,-454.024996,29.162,-1543.4914174081,-1551.874937648,-1560.1718616461,-1440.755016419
gdb_25018,N=C1NC=C(O1)C1CN1,4.03599,1.13013,0.94293,2.4902,75.09,-0.1932,0.0177,0.2108,1213.8778,0.125911,-434.061285,-434.0533,-434.052355,-434.094356,29.696,-1574.640964168,-1583.850286252,-1592.739578746,-1465.270538031
gdb_87020,CC1NC1(C#C)C(N)=O,2.11417,1.58848,1.05482,3.1517,76.44,-0.2487,0.0093,0.258,1160.5166,0.134189,-417.991874,-417.982328,-417.981384,-418.025954,35.352,-1679.6891083131,-1688.8080691011,-1698.290985109,-1564.5744647901
gdb_40034,C1OC11CC2CC3C1N23,3.57447,1.5304,1.42274,2.8093,73.85,-0.2377,0.0742,0.3119,964.596,0.149832,-401.89366,-401.886988,-401.886043,-401.924593,27.548,-1766.6631107311,-1778.4747126381,-1788.549997142,-1643.196322418
gdb_44241,O=C1OC2C1OC21CC1,4.19497,1.27289,1.1962,4.1142,65.66,-0.254,-0.0138,0.2402,1037.8202,0.112237,-457.734806,-457.727723,-457.726779,-457.766569,27.186,-1542.9185016911,-1551.8059116581,-1560.1028356561,-1439.8250480811
gdb_41553,C1OC2C3C4C(CN34)C12,3.71863,1.72563,1.49471,2.3028,72.76,-0.2286,0.0709,0.2995,905.1679,0.151233,-401.883327,-401.877116,-401.876172,-401.913745,25.931,-1760.1790602341,-1772.2799437901,-1782.355855803,-1636.389104786
gdb_32525,CCc1cocc1NC,1.95823,1.51154,0.91524,1.7959,82.31,-0.1882,0.0341,0.2223,1322.6006,0.171294,-403.171355,-403.161971,-403.161027,-403.205709,34.66,-1940.5766025721,-1952.463505559,-1963.725409582,-1805.885560776
gdb_77346,OC1C(NCC1=O)C#C,3.00346,1.29591,0.94599,2.0334,71.24,-0.2385,-0.0405,0.198,1179.5652,0.123146,-437.85593,-437.847359,-437.846415,-437.889279,32.05,-1606.653963312,-1615.496192631,-1624.386112634,-1497.818174843
gdb_105813,CN1C2C3NC3C12CO,2.5402,1.46085,1.2401,1.9184,75.59,-0.204,0.0553,0.2593,1097.5705,0.158199,-419.081568,-419.072835,-419.071891,-419.11507,33.241,-1735.630280645,-1747.036511738,-1757.705419756,-1606.781975148
gdb_86032,CC1CC(C)(CC#N)O1,2.94189,1.07197,0.9429,5.2675,79.51,-0.2591,0.0293,0.2883,1329.6217,0.169042,-403.163853,-403.154201,-403.153257,-403.198786,35.461,-1935.8690300541,-1947.5877606291,-1958.849664652,-1801.5413159691
gdb_126832,CCn1nnc(=O)nn1,4.8845,1.13203,0.99477,5.7142,68.68,-0.2478,-0.0988,0.149,1156.8681,0.099728,-466.11101,-466.103127,-466.102183,-466.144252,28.083,-1308.635506505,-1316.130474001,-1323.834401994,-1212.127132341
gdb_15390,COCC1CC1C#N,2.97996,1.45552,1.08019,3.9891,69.73,-0.2613,0.0299,0.2912,1110.5861,0.141461,-363.85258,-363.844009,-363.843064,-363.886462,29.962,-1644.733091959,-1654.4638740221,-1663.94679003,-1532.243946092
gdb_34619,C#CC1=CCC=CCC1,3.15517,1.20092,0.94062,0.7213,91.86,-0.2228,-0.0172,0.2057,1265.7122,0.159632,-348.735508,-348.726919,-348.725975,-348.768953,33.052,-1952.70133147,-1964.1998063861,-1974.868714404,-1824.6894954701
gdb_40376,C1CC1C12OC1C1NC21,4.09541,1.24444,1.14199,3.33,74.89,-0.2187,0.0591,0.2778,1113.9053,0.147168,-401.826322,-401.818783,-401.817839,-401.858711,29.94,-1724.4079096891,-1735.675461293,-1745.751373306,-1601.8547744801
gdb_131258,c1c(c2cnoc2[nH]1)O,3.48093,1.60822,1.10001,2.192,65.23,-0.2023,-0.0005,0.2018,986.8418,0.090888,-452.734618,-452.727444,-452.7265,-452.766225,26.938,-1382.2680400741,-1389.320613725,-1396.431545713,-1292.087466666
gdb_126834,CCn1c(c(nn1)C)N,3.04316,1.26482,0.97212,5.0401,79.39,-0.2125,0.0166,0.2292,1262.249,0.159331,-415.398747,-415.388938,-415.387994,-415.434257,34.502,-1773.787847917,-1784.518251817,-1795.187159835,-1645.839390326
gdb_3170,C1CC12C=CCO2,5.89784,2.42902,2.02185,1.3594,64.2,-0.2095,0.0172,0.2267,671.8716,0.125467,-308.503515,-308.497387,-308.496443,-308.533442,23.577,-1478.48650508,-1487.973186142,-1496.271365158,-1379.636267328
gdb_14963,CN=C1COCCO1,4.48649,1.53607,1.20393,2.3796,68.11,-0.2425,0.0188,0.2613,1003.2212,0.142879,-400.997649,-400.989829,-400.988884,-401.030295,28.07,-1599.0893423171,-1609.29075613,-1618.773672138,-1485.568571654
gdb_118651,CCNC(CNC)C#N,1.73166,1.01135,0.67273,4.6779,85.19,-0.2328,0.0338,0.2666,1733.3639,0.193667,-400.522883,-400.511926,-400.510982,-400.559821,38.295,-1999.945856571,-2012.6221658801,-2025.070061913,-1853.145146093
gdb_119487,CCCC12NC1C1CC21,3.76326,0.96689,0.88637,1.8453,85.91,-0.201,0.0831,0.284,1431.274,0.19405,-367.133206,-367.124348,-367.123404,-367.167115,34.535,-2052.97099458,-2066.9657002981,-2079.413596331,-1904.8857731791
gdb_14107,OC1CC11OCC1O,3.22232,1.7469,1.53428,1.4181,60.9,-0.2393,0.0544,0.2937,882.3828,0.129128,-420.82395,-420.816206,-420.815262,-420.855963,29.183,-1502.3625950211,-1511.7231467741,-1520.6136942861,-1395.182175294
gdb_61935,OC(CCC#N)C1CO1,3.86498,0.70999,0.62975,4.5285,73.2,-0.2771,0.0359,0.313,1703.8859,0.145888,-439.07203,-439.062371,-439.061427,-439.107763,33.871,-1741.916038298,-1751.852643313,-1761.928555326,-1621.2052695131
gdb_118468,CCCC(CO)C(C)C,1.72153,0.96496,0.74314,1.318,92.64,-0.2604,0.0773,0.3377,1747.3062,0.249682,-390.700018,-390.687849,-390.686905,-390.737791,44.026,-2419.8937046411,-2436.2534917801,-2451.666367838,-2240.8578568331
gdb_83917,OC1C2COCC12C#N,2.79675,1.42859,1.23597,3.5836,69.59,-0.2639,0.0195,0.2834,1034.8131,0.125906,-437.88335,-437.875784,-437.87484,-437.915325,29.049,-1623.8602600921,-1633.3331359561,-1642.223055959,-1514.162274257
gdb_93567,CC1[NH2+]CC(=C1)C([O-])=O,3.61567,1.02056,0.82934,15.1152,77.34,-0.1694,-0.0183,0.151,1366.101,0.148603,-439.064442,-439.055625,-439.054681,-439.098832,31.969,-1737.1545000061,-1747.6194675991,-1757.6953796121,-1615.6009866341
gdb_8,CO,127.83497,24.85872,23.97872,1.5258,16.97,-0.2653,0.0784,0.3437,83.794,0.051208,-115.679136,-115.675816,-115.674872,-115.701876,8.751,-481.106757737,-484.35537183,-487.319724346,-450.124128371
gdb_69777,CC12CC1N1CC1(C)C2,3.05495,1.36651,1.29901,1.4439,85.48,-0.2137,0.0889,0.3026,1130.2641,0.194653,-367.195888,-367.1874,-367.186456,-367.228204,34.42,-2092.304513718,-2106.5313977661,-2118.979293799,-1943.2196704801
gdb_127077,CN(C)c1c(cno1)N,2.50916,1.56471,0.98838,3.3458,77.79,-0.1928,0.0189,0.2117,1183.8986,0.147833,-435.242338,-435.233056,-435.232112,-435.276475,33.437,-1687.910731231,-1698.08327963,-1708.159191643,-1565.838267916
gdb_10377,C#CC1(CCC1)C=O,2.78848,1.93266,1.41636,2.1733,71.54,-0.2507,-0.0301,0.2206,916.4734,0.128463,-346.568372,-346.560251,-346.559307,-346.601034,29.705,-1615.336805345,-1624.462041223,-1633.352588735,-1509.0756863031
gdb_28106,Cc1cc2c([nH]1)nco2,5.27815,1.27922,1.03632,2.1593,75.73,-0.1937,0.0032,0.1969,1097.3357,0.115241,-416.853519,-416.846317,-416.845373,-416.885164,27.358,-1593.212720532,-1602.0254569281,-1610.322380926,-1489.941054366
gdb_127469,Cn1nc(c(n1)N)C#N,3.09505,1.33043,0.93666,4.7452,74.12,-0.2343,-0.0365,0.1977,1174.4306,0.102759,-429.070735,-429.062435,-429.061491,-429.104071,29.488,-1420.038434293,-1427.272358045,-1434.976286038,-1323.845069647
gdb_130951,c1cnn(c1)CCC=O,6.14278,0.72856,0.68936,2.0946,76.37,-0.2447,-0.0322,0.2126,1579.5143,0.136657,-418.033833,-418.025371,-418.024427,-418.069014,29.528,-1706.0187584441,-1715.8179389881,-1725.300854996,-1591.59500233
gdb_39727,C1NC11C2C3CC1CN23,3.25428,1.66287,1.62668,2.7836,77.36,-0.2363,0.0784,0.3147,924.7822,0.163604,-382.034916,-382.028469,-382.027525,-382.065401,27.544,-1843.03158354,-1855.872927716,-1866.541835734,-1712.546107062
gdb_128745,COC=Nc1ccn[nH]1,7.11596,0.73186,0.6676,4.6258,81.64,-0.2127,-0.023,0.1897,1619.4652,0.125163,-434.080565,-434.07187,-434.070926,-434.116106,29.809,-1586.739337688,-1595.5031283821,-1604.393048385,-1478.918858781
gdb_97523,C(C#CC(=N)NC=O)O,5.1582,0.60226,0.55373,3.5921,76.1,-0.2631,-0.0517,0.2113,1893.0127,0.1116,-453.932126,-453.922497,-453.921553,-453.968925,32.44,-1505.863467732,-1513.152612276,-1521.449536274,-1405.5699592801
gdb_60457,CC(C)COCC1CC1,4.64565,0.58688,0.56595,0.7579,91.15,-0.2483,0.088,0.3363,2111.1311,0.22703,-389.478722,-389.467757,-389.466813,-389.515866,39.702,-2281.3710928911,-2296.7092953781,-2310.936179426,-2115.3115036941
gdb_83119,CC1C2OC=NCC12C,2.18214,1.72338,1.43436,2.0308,78.65,-0.2409,0.0306,0.2715,1047.7545,0.171843,-403.152306,-403.14377,-403.142825,-403.185019,32.818,-1928.6231836311,-1941.04221425,-1952.303490764,-1792.902399566
gdb_57305,CC(C)(O)C(=O)C1CO1,2.89715,1.10581,1.03322,3.5578,72.71,-0.247,-0.0325,0.2145,1264.1005,0.155022,-460.15327,-460.143067,-460.142123,-460.189316,36.61,-1804.8231880391,-1815.306980902,-1825.97588892,-1677.675431932
gdb_90436,CC1OC2C(C)C(C)C12,2.10697,1.60648,1.31531,1.6335,84.79,-0.2339,0.0708,0.3047,1146.4772,0.205494,-388.26439,-388.25506,-388.254116,-388.298204,36.029,-2147.218453817,-2161.805528031,-2174.846420069,-1992.440221422
gdb_66574,OC12C3C1N1CC2(O)C31,2.39922,2.27662,1.63934,2.1165,66.65,-0.2127,0.0567,0.2694,855.1073,0.124412,-437.774728,-437.767793,-437.766849,-437.805505,28.679,-1555.698977494,-1565.567811537,-1574.45773154,-1445.249235877
gdb_8821,CNC(=O)C(C)C#C,2.81385,1.62001,1.09467,3.0037,71.82,-0.2429,0.0308,0.2737,1091.2571,0.139895,-363.867661,-363.858131,-363.857187,-363.902623,33.263,-1654.196555188,-1663.32555612,-1672.809099637,-1542.385119041
gdb_119045,CCC1(COC)OC1C,2.4718,1.046,0.83781,2.2931,83.1,-0.2536,0.0764,0.33,1504.2172,0.202384,-425.405476,-425.394429,-425.393484,-425.442189,39.226,-2099.0753358281,-2112.58434958,-2125.6246141091,-1945.860228352
gdb_13963,O=CCC12CCC1N2,5.07348,1.24496,1.13546,2.9027,69.09,-0.2418,-0.0218,0.22,1061.0675,0.141956,-363.830246,-363.822588,-363.821644,-363.863171,27.925,-1630.718305953,-1641.022003733,-1650.50554725,-1517.628633973
gdb_91813,CC1OC2CC2(O)C1C,2.34557,1.63994,1.21353,1.3525,77.11,-0.219,0.0694,0.2884,1110.9415,0.181618,-424.213347,-424.204296,-424.203351,-424.246471,35.588,-1978.8552790811,-1991.839695309,-2003.693967828,-1836.759003576
gdb_79218,CN1C2C3CC1(C#N)C23,2.70511,1.673,1.34249,4.4556,76.79,-0.2323,0.0065,0.2388,992.2663,0.136553,-380.810285,-380.802765,-380.80182,-380.842058,29.51,-1702.4162292751,-1712.8071508061,-1722.289439305,-1586.109946161
gdb_130569,c1[nH]nc(n1)C(=O)C#N,3.78417,1.2802,0.95658,6.8662,64.03,-0.2996,-0.1017,0.1979,1092.1963,0.067812,-447.76056,-447.753451,-447.752507,-447.792999,24.587,-1238.014388627,-1243.330017366,-1249.254957344,-1161.3666743131
gdb_46484,N=C1OCC2(CC2)C=C1,4.0779,1.21125,1.04188,3.7847,83.66,-0.2385,-0.0297,0.2087,1164.8577,0.149562,-401.959038,-401.951425,-401.950481,-401.991131,30.089,-1807.688394133,-1818.909510071,-1828.985422084,-1684.94951626
gdb_72436,CC12CCC(C1)N1CC21,2.32466,2.08039,1.49094,1.4372,84.07,-0.2257,0.0853,0.3111,995.7477,0.197758,-367.206627,-367.199301,-367.198357,-367.23766,31.487,-2099.0433328691,-2113.9993823751,-2126.447278408,-1949.1533955841
gdb_119028,C#CCC1(CC1)CCO,1.79494,1.21453,0.83486,1.5322,84.01,-0.2606,0.0511,0.3117,1445.8352,0.180066,-387.03779,-387.027488,-387.026544,-387.073666,37.909,-2005.367534331,-2017.5675643091,-2029.422464337,-1865.2541872661
gdb_59392,CC(C)C1CC1(O)C#N,2.86824,0.99417,0.94493,3.7594,81.02,-0.2765,0.0157,0.2922,1368.6943,0.168607,-403.153879,-403.143802,-403.142857,-403.188747,37.207,-1929.6102552881,-1941.0622945381,-1952.323571052,-1795.2417531181
gdb_13605,CNC(=O)C1OC1C,3.33892,1.41452,1.30391,2.5215,65.85,-0.2462,0.0192,0.2654,1032.2108,0.140985,-401.016213,-401.00737,-401.006426,-401.050018,30.903,-1610.738419393,-1620.297891499,-1629.781435016,-1497.944931661
gdb_98065,COC(=O)C(=O)C(=N)N,3.09877,1.08233,0.9627,3.2595,65.22,-0.2545,-0.0697,0.1849,1257.7789,0.110203,-491.120615,-491.110658,-491.109714,-491.156634,33.478,-1487.4661588701,-1494.548852953,-1502.845776951,-1386.427169726
gdb_71295,CC12CC3C1N3CCO2,2.5813,1.96639,1.46294,0.922,77.78,-0.2172,0.0922,0.3094,971.903,0.172712,-403.106236,-403.098826,-403.097882,-403.137501,30.685,-1899.7138440011,-1912.839449754,-1924.101353777,-1763.0844269041
gdb_80811,NC1C2CC1(C#N)C2O,1.98891,1.65756,1.24013,4.4056,74.69,-0.2435,0.0248,0.2683,1075.2399,0.136907,-417.960419,-417.952102,-417.951158,-417.993007,32.11,-1659.950812718,-1669.8409820671,-1679.323898075,-1543.899925767
gdb_8910,CCC(C)C(C)C#N,3.38399,1.23194,0.96462,4.0584,79.03,-0.3104,0.0385,0.3489,1254.2468,0.187411,-329.158611,-329.148722,-329.147778,-329.193251,35.662,-1972.7609116731,-1985.2194753591,-1997.075002896,-1834.261517756
gdb_8174,CC1=CC2CC1(C)O2,2.93986,2.42105,1.67419,1.8515,72.31,-0.2218,0.0124,0.2342,844.8245,0.153163,-347.771659,-347.764165,-347.763221,-347.802865,29.417,-1742.5586075141,-1753.8543970231,-1763.930936545,-1622.0128735961
gdb_113999,CCC1CC1CNC=O,4.38655,0.63019,0.58817,3.822,85.58,-0.2451,0.0353,0.2804,1935.4507,0.193699,-404.367362,-404.357012,-404.356067,-404.404441,36.748,-2063.2301392211,-2076.2879740021,-2088.735242526,-1916.8780976781
gdb_24788,N=C1C=C(NC=N1)C#C,3.80444,1.21765,0.92242,5.7651,84.62,-0.214,-0.0515,0.1625,1178.4746,0.102625,-395.733652,-395.726034,-395.72509,-395.765862,28.876,-1506.066780648,-1513.7299205561,-1521.433848549,-1409.783054706
gdb_74712,CC1=CC2CC1(C)C2=O,2.21042,1.70609,1.44149,2.5638,81.69,-0.2322,0.0086,0.2409,1039.274,0.158264,-385.895399,-385.886815,-385.885871,-385.928217,32.932,-1916.3585202261,-1927.8595051781,-1938.528413196,-1787.6972124111
gdb_64742,CC1(CC#N)COC1=N,2.69187,1.26,1.10126,5.1828,73.15,-0.2776,0.0098,0.2873,1148.8613,0.135392,-418.022301,-418.013399,-418.012455,-418.056302,32.122,-1698.7823246561,-1708.3054012401,-1717.788317248,-1583.6181079221
gdb_93841,CC1OCC(C)C(C)O1,2.2985,1.45662,1.0887,1.4813,81.97,-0.2524,0.0841,0.3365,1242.5618,0.205344,-425.451066,-425.441507,-425.440563,-425.484778,36.752,-2127.6834711381,-2142.126218282,-2155.16711032,-1972.5852091531
gdb_48587,O=CC12CC(C1)C1OC21,3.38478,1.45504,1.27345,1.9695,71.67,-0.2509,-0.0296,0.2213,1001.2686,0.136689,-421.783487,-421.776475,-421.775531,-421.815225,27.809,-1709.7995001691,-1720.509196272,-1729.99211228,-1593.575420734
gdb_81996,CC1C2NC2C1(N)C#N,2.47331,1.45381,1.30135,4.2053,76.12,-0.2455,0.0234,0.2689,1068.8233,0.148212,-398.091308,-398.082659,-398.081715,-398.124165,33.128,-1729.8138997241,-1740.384288829,-1750.460200842,-1607.194248561
gdb_86966,CC1CC(OC=N1)C#C,2.58309,1.38309,1.13257,1.951,78.01,-0.2495,0.0182,0.2677,1146.5212,0.14756,-401.930039,-401.921533,-401.920588,-401.963198,32.315,-1789.4912606421,-1800.152011043,-1810.227295547,-1667.421307363
gdb_102733,COC(CC1CO1)C#N,2.79084,0.95489,0.77878,3.0229,73.49,-0.279,0.0138,0.2928,1466.6356,0.145552,-439.059403,-439.049695,-439.048751,-439.095192,33.466,-1733.992482155,-1743.898339229,-1753.974251242,-1613.3168538741
gdb_84253,OC1C=C2CC3CC1C23,3.30479,1.6418,1.40609,0.576,80.95,-0.2192,0.0006,0.2197,970.1181,0.161133,-385.833021,-385.825967,-385.825023,-385.864035,29.517,-1877.215763824,-1889.676837546,-1900.345745564,-1747.422429773
gdb_35619,C#CC1CC=CC1C#C,2.11791,1.70464,1.07801,0.9168,84.37,-0.251,0.0094,0.2603,1128.4687,0.134558,-347.49279,-347.484174,-347.48323,-347.526084,32.927,-1800.7362219221,-1810.4406486071,-1819.923564615,-1686.0005938351
gdb_62635,CC1(O)C2C3CC1CN23,2.72779,1.84016,1.6239,2.95,76.34,-0.2349,0.0695,0.3043,936.7094,0.173227,-403.145055,-403.137648,-403.136704,-403.176176,31.115,-1924.0731158721,-1937.2006041521,-1948.462508175,-1787.353337479
gdb_3255,C1OC11CC2NC12,6.19385,2.36333,2.12748,1.5242,57.35,-0.2358,0.0702,0.3059,639.4105,0.113992,-324.497693,-324.491951,-324.491007,-324.527017,22.394,-1326.2289763381,-1335.068695621,-1342.773878632,-1233.377724626
gdb_62084,CC(CNC=[NH2+])C([O-])=O,2.74678,1.04245,0.80571,8.1756,76.87,-0.2273,0.0121,0.2394,1418.926,0.15793,-456.361515,-456.351721,-456.350777,-456.396483,35.557,-1774.623689905,-1785.3635064401,-1796.032414458,-1646.43928893
gdb_122291,COCCC12CN(C1)C2,4.88179,0.71594,0.69848,1.6995,83.63,-0.2274,0.0767,0.3042,1704.3931,0.194272,-404.256109,-404.246908,-404.245964,-404.291114,33.832,-1993.417880444,-2007.1967230661,-2019.644619099,-1845.7643852351
gdb_66503,CC12C3C4N=C(OC14)N23,3.7641,1.96979,1.70634,4.3329,67.4,-0.2174,-0.0711,0.1463,810.6415,0.110773,-416.632426,-416.625846,-416.624902,-416.662827,27.112,-1454.474873195,-1463.6779201891,-1471.9748441871,-1350.422585833
gdb_60461,CC(C)OCCC1CO1,4.77771,0.58417,0.54505,1.2321,84.03,-0.2492,0.0869,0.3361,2087.2541,0.202773,-425.403483,-425.392618,-425.391674,-425.441481,38.223,-2097.8247103911,-2111.4479307811,-2124.488822819,-1945.41595198
gdb_119260,CCCC1(CC1)CCC,1.74765,1.0137,0.72269,0.1388,96.52,-0.2599,0.08,0.3399,1759.1902,0.250719,-353.560844,-353.549527,-353.548583,-353.598066,41.786,-2469.236619838,-2486.1316721541,-2501.544548212,-2290.1110382431
gdb_12041,NC1(CC2OC12)C#N,3.96158,1.75447,1.5658,2.8262,61.31,-0.2572,0.0131,0.2703,823.909,0.107353,-378.681403,-378.674344,-378.673399,-378.712465,26.743,-1389.056432436,-1397.069722366,-1404.773650359,-1294.546046928
gdb_301,CC1CC1(C)C,4.93979,2.82688,2.43235,0.0963,64.09,-0.2558,0.0887,0.3445,649.5784,0.16489,-235.698987,-235.691505,-235.69056,-235.729399,27.904,-1640.985608211,-1652.288300319,-1662.36546735,-1525.080930857
gdb_87142,CC1NC1(C)C1(C)CN1,2.58031,1.23793,1.11979,1.4023,85.39,-0.2429,0.069,0.3119,1261.9392,0.204557,-384.427678,-384.41741,-384.416465,-384.462848,38.695,-2088.80803357,-2102.8058768331,-2115.846141362,-1934.520513213
gdb_121980,CC(CCCO)OC=O,2.24274,0.7404,0.5794,3.1539,77.09,-0.2687,0.0068,0.2756,1892.0444,0.179503,-461.388039,-461.377051,-461.376106,-461.425898,37.708,-1951.8002285461,-1963.5685323321,-1975.4228048511,-1812.4191844841
gdb_1982,CC(=O)CC1CC1,5.34125,1.56122,1.3846,2.6593,64.63,-0.2366,-0.0084,0.2282,914.8221,0.146878,-309.727603,-309.719627,-309.718683,-309.761177,28.05,-1618.761121958,-1628.865271876,-1638.349442902,-1508.828447757
gdb_57496,CC(C)(C)CC#CC#C,4.05342,0.67313,0.66442,1.1982,101.21,-0.24,-0.0105,0.2295,1792.9809,0.17838,-349.918983,-349.908167,-349.907223,-349.954588,40.373,-2067.4909253311,-2079.3690431921,-2091.22394322,-1927.4635469991
gdb_34546,C#CC1=CC2CN3C2C13,4.30236,1.30182,1.1846,1.5866,83.48,-0.2253,-0.0308,0.1946,1049.0957,0.125357,-363.533121,-363.526249,-363.525305,-363.564212,28.092,-1677.4401160571,-1687.3497381851,-1696.239658188,-1567.6994596101
gdb_69685,OC12CC1N1C(C#C)C21,3.43603,1.30975,1.18842,2.4311,75.19,-0.222,0.0198,0.2417,1061.4917,0.122159,-400.603858,-400.595937,-400.594993,-400.635914,31.476,-1585.152367427,-1594.4031051051,-1603.293025108,-1475.761233493
gdb_52041,C(C=O)OC(C=O)C=O,3.19711,0.81172,0.67413,1.8236,64.38,-0.2637,-0.0648,0.1989,1554.5951,0.106429,-494.89721,-494.887315,-494.886371,-494.934084,32.057,-1508.1526205641,-1515.274847714,-1523.571771712,-1408.0103417811
gdb_15268,CCN1C(C)C1CO,2.20369,1.84056,1.2052,2.6531,75.82,-0.2132,0.0666,0.2798,1099.8544,0.187093,-366.226287,-366.216625,-366.215681,-366.260472,35.094,-1878.552357994,-1891.1527387141,-1903.008266251,-1739.51142381
gdb_24582,c1c([nH]cn1)C2CCC2,4.81035,0.99603,0.88972,3.765,81.92,-0.2126,0.0328,0.2454,1324.4043,0.16266,-382.100165,-382.092365,-382.091421,-382.133635,29.658,-1883.9759182811,-1895.96824278,-1906.637150798,-1755.3635561681
gdb_120742,CCOC1CC1C(C)O,3.01592,0.86513,0.78566,2.093,83.14,-0.2383,0.078,0.3163,1593.6379,0.202989,-425.403405,-425.392601,-425.391657,-425.44009,39.349,-2097.7757646891,-2111.4372631281,-2124.478155166,-1944.543086961
gdb_54915,CC1(O)CC(C1)C(N)=O,3.62453,0.94883,0.85869,4.302,76.37,-0.2426,0.0306,0.2732,1395.9432,0.169099,-440.316222,-440.306127,-440.305183,-440.352199,37.105,-1894.8060961121,-1906.2462126911,-1917.508116714,-1760.877477751
gdb_101287,COC(C)C1OC1C#C,2.51875,1.10486,0.9641,1.5374,78.33,-0.2542,0.0192,0.2734,1323.6458,0.155301,-422.952122,-422.941963,-422.941019,-422.988181,36.198,-1815.27686047,-1825.7888912381,-1836.457799256,-1688.393285652
gdb_82716,CN1C2CN3C2C1C3=O,2.39994,2.17808,1.66501,3.325,72.08,-0.2164,-0.0132,0.2033,878.0253,0.137426,-417.953272,-417.946235,-417.94529,-417.984541,27.695,-1655.466005895,-1666.159386764,-1675.641675263,-1538.587434573
gdb_84051,CC1C=C(C#N)C2NC12,3.45085,1.2051,0.99168,5.0687,81.3,-0.2551,-0.0466,0.2085,1193.6822,0.13759,-380.873416,-380.865566,-380.864622,-380.905799,30.031,-1742.0314999541,-1752.2153435151,-1761.698259523,-1626.1079973301
gdb_64526,CC1(C=O)C2C3CC2C13,2.94964,1.59778,1.21608,2.5168,80.0,-0.2414,-0.022,0.2193,1057.6106,0.158217,-385.823357,-385.815408,-385.814463,-385.855718,30.925,-1871.151516848,-1883.050970015,-1893.719250524,-1742.20343742
gdb_32163,c1c(ncnc1N)CO,3.03291,1.27314,0.90211,2.7723,75.16,-0.2305,-0.0103,0.2202,1227.7734,0.126272,-434.12786,-434.119561,-434.118616,-434.160987,30.744,-1616.417375843,-1625.429660101,-1634.318952595,-1507.08209021
gdb_107021,CCC12OC1C(O)C2C,2.90841,1.2618,1.05164,2.1479,77.84,-0.2457,0.0744,0.32,1231.7214,0.180852,-424.199478,-424.189928,-424.188984,-424.233787,35.91,-1970.1523567601,-1982.823645997,-1994.678546025,-1828.79967942
gdb_116437,CC1CCCCC1CO,2.34811,1.21039,0.93371,1.2738,88.13,-0.2609,0.0789,0.3398,1380.6742,0.230675,-389.514036,-389.504329,-389.503385,-389.54808,37.808,-2303.530945717,-2319.6585545261,-2333.885438574,-2135.5260786201
gdb_79188,CC1C2CN3C2C3C1O,2.62245,1.81151,1.47137,3.0925,76.68,-0.2238,0.059,0.2828,978.2562,0.172896,-403.105632,-403.097954,-403.09701,-403.137246,31.282,-1899.3348285651,-1912.2922619061,-1923.554165929,-1762.924412109
gdb_124452,CC(C)(C)c1ncon1,3.13074,1.25317,1.11556,1.1286,76.04,-0.2891,-0.0213,0.2679,1171.4025,0.158478,-419.224335,-419.215405,-419.214461,-419.257934,33.4,-1825.217858048,-1836.500469868,-1847.169377886,-1696.430420924
gdb_109254,OCC1=CCC2CC2C1,3.38735,1.11315,0.93848,1.4149,84.36,-0.224,0.0366,0.2606,1306.9129,0.183899,-387.090628,-387.08196,-387.081015,-387.124082,33.392,-2038.523854873,-2051.749234557,-2063.603507076,-1896.89068101
gdb_102660,COC(CO)CC1CO1,2.56165,0.91605,0.75723,3.5648,75.14,-0.2516,0.067,0.3186,1551.9749,0.180223,-461.32086,-461.310535,-461.30959,-461.357454,36.341,-1909.6448014351,-1921.829143688,-1933.683416207,-1769.469958488
gdb_26798,C(#N)c1[nH]c(c(n1)N)N,3.78456,1.12881,0.87462,5.8311,77.17,-0.2087,-0.0282,0.1805,1229.9209,0.103499,-429.093283,-429.084926,-429.083982,-429.126218,30.518,-1434.187507225,-1441.385662964,-1449.089590957,-1337.74251147
gdb_20459,C1c2c(nn[nH]2)CN1,4.96258,2.0356,1.48017,4.1792,62.39,-0.2335,-0.0025,0.2311,792.3075,0.111847,-374.881039,-374.87496,-374.874016,-374.911497,22.775,-1353.454709321,-1362.082330562,-1369.786886064,-1258.205118211
gdb_120547,CCC1CC(COC)O1,4.09873,0.69189,0.67316,1.2219,83.5,-0.2436,0.0774,0.321,1820.4501,0.204033,-425.405381,-425.394905,-425.393961,-425.442116,37.066,-2099.015722473,-2112.8830438641,-2125.923935902,-1945.8144201951
gdb_99582,CCC(C#N)N(C)C=O,1.84714,1.30122,0.93069,3.7967,77.74,-0.2662,0.0039,0.2701,1326.555,0.157683,-419.246275,-419.235957,-419.235013,-419.2823,35.644,-1838.985405508,-1849.397034836,-1860.065942854,-1711.7203052181
gdb_105196,CCC1(CC1O)C(N)=O,1.88907,1.51205,1.04321,2.2877,75.86,-0.2441,0.0295,0.2736,1231.3696,0.169216,-440.308136,-440.297962,-440.297018,-440.343023,37.742,-1889.7320583381,-1901.122601706,-1912.384505729,-1755.1194551671
gdb_121913,CCCCC(O)C(C)O,4.04842,0.59729,0.57775,2.3065,86.47,-0.2558,0.0626,0.3184,2086.357,0.226184,-426.639112,-426.627358,-426.626414,-426.676604,42.491,-2245.3414086381,-2260.1838790151,-2274.4107630631,-2079.2441689011
gdb_23245,CN1C2C1C(=NO)C2O,2.77437,1.34841,1.12097,1.3037,72.72,-0.2379,-0.007,0.2309,1120.8945,0.134439,-455.036241,-455.027554,-455.02661,-455.069379,32.732,-1570.853947353,-1580.511310863,-1589.994226871,-1454.8921666801
gdb_120548,CCCC1CC(C1)OC,4.87719,0.61496,0.60502,1.001,90.61,-0.2426,0.0856,0.3282,2002.9873,0.227723,-389.479963,-389.469298,-389.468354,-389.516369,38.834,-2282.1498315601,-2297.6762867471,-2311.903170795,-2115.6271407211
gdb_36385,C#CCC1NC1CC#C,6.33664,0.65611,0.63321,1.6153,84.98,-0.2484,0.049,0.2973,1734.9352,0.144948,-364.714397,-364.70465,-364.703706,-364.749967,35.485,-1790.849817627,-1800.7324568681,-1810.808368881,-1670.5488122191
gdb_27710,C#Cc1c(cc([nH]1)N)N,2.93446,1.27233,0.8903,2.7935,87.44,-0.1615,0.0213,0.1828,1249.2468,0.124517,-396.931435,-396.922155,-396.921211,-396.964784,35.07,-1629.834773281,-1638.232098719,-1647.122018722,-1520.894818318
gdb_127079,CN(C)c1c(nno1)N,2.60804,1.5399,0.9885,4.2853,74.92,-0.2058,-0.0078,0.198,1165.301,0.135001,-451.292317,-451.282921,-451.281976,-451.326648,33.27,-1570.668832198,-1579.880664318,-1589.362952817,-1455.095479596
gdb_62276,CC1(C#N)C2C3CC1C23,3.18725,1.53376,1.31774,4.1356,78.91,-0.2698,0.0406,0.3103,1009.5888,0.148509,-364.778548,-364.770938,-364.769994,-364.810313,30.224,-1831.105147486,-1842.3287734601,-1852.404685473,-1708.416470333
gdb_87296,CC1CC1(CC#C)C#N,2.12202,1.3086,0.95711,4.3694,82.63,-0.272,0.0288,0.3008,1283.0985,0.145405,-364.78434,-364.774664,-364.77372,-364.819177,35.222,-1834.739679614,-1844.6668719941,-1854.742784007,-1713.9787101091
gdb_88436,CC1NC1(C)C1CC1O,2.99472,1.10161,1.0184,2.6538,82.92,-0.2287,0.0713,0.3,1311.0538,0.192259,-404.307961,-404.297857,-404.296913,-404.343378,37.944,-2025.955477112,-2039.1676791071,-2051.61557514,-1878.560515611
gdb_113031,COC1CC(C=C1)C#C,5.10834,0.87937,0.80689,1.2391,84.6,-0.2486,0.0046,0.2532,1443.4096,0.158022,-385.853172,-385.844032,-385.843088,-385.887572,33.803,-1889.860697683,-1901.0127876311,-1911.681695649,-1762.1921091061
gdb_28172,Cc1nc2c(o1)ocn2,5.44266,1.35316,1.09109,2.5093,65.76,-0.2289,-0.0115,0.2173,1026.8059,0.090852,-452.769527,-452.762769,-452.761824,-452.800956,24.928,-1404.173751755,-1411.48736915,-1418.597673629,-1313.881481745
gdb_61230,CC(CC#C)C1CC1C,2.74886,0.93521,0.77169,0.8193,92.05,-0.2545,0.0562,0.3108,1561.7942,0.20328,-351.118413,-351.107817,-351.106873,-351.154147,39.582,-2192.292425287,-2206.0857006161,-2219.126592654,-2038.9750338441
gdb_15240,COC1C(C)C1C#N,2.32153,2.0455,1.41021,4.0995,69.63,-0.2586,0.0299,0.2885,956.4259,0.140811,-363.855756,-363.846984,-363.846039,-363.889126,30.838,-1646.726060543,-1656.330713297,-1665.813629305,-1533.915630068
gdb_53076,CC#CC1=NCC(C)O1,4.69373,0.7874,0.70859,1.2824,86.61,-0.2345,-0.0171,0.2175,1641.7575,0.146528,-401.95128,-401.941694,-401.94075,-401.988929,33.005,-1802.820179311,-1812.803219992,-1822.879132005,-1683.567741442
gdb_65334,NC1(CC1C#N)C1CN1,3.94787,1.01603,0.93124,4.0475,77.67,-0.2469,0.0193,0.2663,1272.9573,0.148052,-398.090275,-398.081336,-398.080392,-398.124072,33.361,-1729.165682927,-1739.5540944221,-1749.630006435,-1607.135890224
gdb_70186,CC12CC1CC(=O)CO2,3.37532,1.3279,1.12758,2.492,74.97,-0.2288,-0.0211,0.2077,1123.901,0.15869,-423.035973,-423.027691,-423.026747,-423.068731,32.267,-1867.8941176291,-1879.5839827901,-1890.252890808,-1738.9391356021
gdb_63789,CC1(C)OC2C1OC2=N,3.5336,1.2996,1.2218,3.2165,73.4,-0.2582,0.0063,0.2646,1090.8094,0.146313,-439.065641,-439.057285,-439.056341,-439.098315,32.02,-1737.9068832971,-1748.661132539,-1758.737044552,-1615.276564481
gdb_101225,CC(CO)C1CC(C)C1,3.47524,0.77179,0.6862,1.3984,89.83,-0.2616,0.0794,0.3409,1750.8073,0.227605,-389.487071,-389.476308,-389.475364,-389.523044,39.984,-2286.6101655321,-2302.075124837,-2316.302008885,-2119.815763296
gdb_45100,O=C1CN2CC2C2NC12,2.81714,1.76485,1.28831,3.7678,72.13,-0.2271,-0.0233,0.2038,976.6278,0.138317,-417.970674,-417.963667,-417.962723,-418.002069,28.041,-1666.385917513,-1677.098123652,-1686.58103966,-1549.5864123251
gdb_121918,CCOCC(O)C(C)C,2.617,0.7665,0.6968,1.8541,86.4,-0.2552,0.0681,0.3234,1813.9274,0.225592,-426.626767,-426.614861,-426.613917,-426.664805,42.361,-2237.594810033,-2252.341899042,-2266.56878309,-2071.8401902101
gdb_46016,C#CC1=NCC(=O)CN1,4.87717,1.03656,0.88085,3.599,76.24,-0.2353,-0.0304,0.2048,1242.2576,0.112183,-416.796336,-416.788054,-416.78711,-416.829922,30.327,-1557.329873385,-1565.464900061,-1573.761824059,-1455.2762021881
gdb_43963,O=C1CC23CC=CC12N3,3.14687,1.65929,1.42564,2.6389,74.05,-0.2331,-0.0198,0.2133,936.4532,0.125827,-400.716788,-400.710012,-400.709068,-400.747843,27.382,-1656.0169587971,-1665.98619428,-1674.876114283,-1545.9976883541
gdb_61663,CC(OC1COC1)C#N,4.0763,0.8455,0.73562,3.6012,73.15,-0.2603,0.0099,0.2702,1495.7903,0.145881,-439.058325,-439.048988,-439.048044,-439.093892,32.589,-1733.3160274531,-1743.454690366,-1753.530602379,-1612.5010921741
gdb_62396,NC1(C#N)C2CCC1O2,3.16171,1.52018,1.30592,4.0431,72.14,-0.2662,0.0257,0.292,998.3918,0.137792,-417.991594,-417.983896,-417.982951,-418.023477,30.084,-1679.513405793,-1689.7920032131,-1699.274291712,-1563.020124997
gdb_8244,CC(O)CC1COC1,4.87451,1.08548,0.94659,3.497,71.26,-0.2333,0.0628,0.2961,1254.177,0.176049,-386.118427,-386.109413,-386.108469,-386.152578,32.445,-1823.1401757491,-1835.258629557,-1846.521161089,-1690.815470392
gdb_5831,CC(C)(C(=O)C#N)O,2.96384,1.72165,1.41942,3.3339,62.29,-0.281,-0.0901,0.1909,921.2934,0.115012,-399.82246,-399.813279,-399.812335,-399.856441,32.184,-1489.49928803,-1497.069556606,-1505.3671081131,-1390.187203654
gdb_108730,CNC1=CC(=O)N2CC12,3.25801,1.26438,0.97112,7.1007,78.73,-0.2201,-0.0177,0.2023,1202.3524,0.136979,-418.021482,-418.013227,-418.012283,-418.054445,30.707,-1698.268394785,-1708.197469692,-1717.6803857,-1582.452823709
gdb_25456,C#Cc1cncn1C=O,2.27363,1.72504,0.98085,2.7178,76.46,-0.2409,-0.0663,0.1745,1097.8579,0.089608,-415.630374,-415.622818,-415.621874,-415.662659,27.575,-1453.529844641,-1460.343337363,-1467.454269351,-1364.030746007
gdb_40670,C1CC1C1NC11COC1,4.08533,1.02716,0.93606,1.9427,79.22,-0.2408,0.0615,0.3023,1305.4554,0.171403,-403.080082,-403.071644,-403.0707,-403.113796,31.834,-1883.301973615,-1895.7825001161,-1907.044404139,-1748.209326059
gdb_80587,CC1C2CN(C12)C(N)=O,2.72309,1.4029,1.23354,3.4378,75.99,-0.2265,0.0537,0.2802,1100.482,0.160107,-419.20947,-419.20077,-419.199826,-419.242848,33.091,-1815.8899367631,-1827.316875653,-1837.985783671,-1686.96382015
gdb_53663,CC#CCOC1(CC1)C,4.40453,0.64507,0.61097,0.8507,89.19,-0.2407,0.0446,0.2852,1924.4262,0.178936,-387.043887,-387.033102,-387.032158,-387.081617,37.942,-2009.193456704,-2021.090399835,-2032.945299863,-1870.243511325
gdb_75032,CC1=CC=CC=CC=C1,2.54317,1.54257,1.09326,0.2953,93.37,-0.2023,-0.0413,0.161,1160.0844,0.159998,-348.768427,-348.760149,-348.759205,-348.800842,32.33,-1973.358300241,-1985.0519304561,-1995.720838474,-1844.700129971
gdb_34351,N#CC12COC1C1CC21,2.95961,1.60623,1.29736,3.2781,72.23,-0.2709,0.0063,0.2772,981.2858,0.125523,-400.696618,-400.689609,-400.688665,-400.72797,27.691,-1643.360102267,-1653.1831281531,-1662.073048156,-1533.527201997
gdb_68328,CC12CC(C1)N2CC=O,3.11219,1.12809,0.98617,2.9672,80.86,-0.2281,-0.0206,0.2076,1262.9738,0.168976,-403.083755,-403.074863,-403.073919,-403.118022,33.355,-1885.606814172,-1897.8024515871,-1909.06435561,-1750.8611790931
gdb_51634,O=CNC1CC2CC1O2,4.2379,1.01789,1.00937,2.9096,73.28,-0.2432,0.031,0.2743,1225.6172,0.14982,-439.089714,-439.082134,-439.08119,-439.122649,29.041,-1753.0129074541,-1764.25410368,-1774.330015693,-1630.5463684871
gdb_14336,CC1=CC2CCC2C1,4.24401,1.62507,1.40375,0.296,80.83,-0.2242,0.0329,0.2571,975.9923,0.178869,-311.882729,-311.875359,-311.874415,-311.914128,29.132,-1948.589264993,-1961.7405986151,-1973.003130147,-1815.0497022121
gdb_44463,O=C1CC2C3CC2(C1)O3,3.98382,1.3635,1.23255,1.6857,72.24,-0.2441,-0.0293,0.2148,1014.9823,0.136268,-421.760751,-421.753941,-421.752997,-421.791927,28.093,-1695.5324555451,-1706.3689084661,-1715.851824474,-1578.9557160521
gdb_69574,OC12CC1C1(CC1)C2=O,2.8708,1.48992,1.18169,2.9533,74.42,-0.2325,-0.0116,0.221,1068.394,0.134603,-421.794785,-421.786514,-421.78557,-421.827448,31.576,-1716.8890968511,-1726.808759123,-1736.291675131,-1601.2454632411
gdb_114178,OCC1CC2(NC12)C=O,4.10264,0.92874,0.82406,2.1866,75.59,-0.2451,-0.0329,0.2122,1373.3336,0.146824,-439.042751,-439.03399,-439.033046,-439.076559,32.26,-1723.5432022871,-1734.043310384,-1744.119222397,-1601.6244786771
gdb_34672,C#CC1C(C#N)C1C#N,1.7381,1.70789,1.29669,5.8011,73.03,-0.2848,-0.0247,0.2601,1042.2939,0.088043,-378.441807,-378.433393,-378.432449,-378.475269,29.954,-1471.878207801,-1478.1539253101,-1485.264857298,-1383.3737109321
gdb_31437,c1c[nH]c(=O)cc1CO,2.92787,1.25257,0.88209,5.3591,75.95,-0.2109,-0.0284,0.1825,1244.054,0.125839,-437.95099,-437.942903,-437.941959,-437.984102,30.07,-1666.3049688521,-1675.450912527,-1684.34083253,-1557.3204607501
gdb_6298,CC(=O)CC(O)C#N,4.39617,1.07175,1.00445,4.215,62.72,-0.2662,-0.0313,0.2349,1170.4176,0.115775,-399.826027,-399.816948,-399.816003,-399.860656,30.945,-1491.7376126331,-1499.371887127,-1507.668811125,-1392.832154089
gdb_82838,CC1C2OC3CN1C23C,2.71432,1.64822,1.58047,0.8448,78.17,-0.2073,0.071,0.2783,994.4841,0.171198,-403.087594,-403.079666,-403.078722,-403.119469,31.62,-1888.0158212231,-1900.816377314,-1912.0782813371,-1751.769184616
gdb_79233,CC12C3C(O)C1(O)CN23,2.22663,1.69976,1.60243,1.6532,71.42,-0.2359,0.0509,0.2868,977.1426,0.147011,-439.018067,-439.009859,-439.008915,-439.050256,32.285,-1708.053770131,-1718.900890705,-1728.9768027181,-1585.11910945
gdb_73193,CC12COC1CC2C=O,2.26196,1.50542,1.37574,2.8732,75.3,-0.2427,-0.0267,0.216,1067.3311,0.157807,-423.00252,-422.993885,-422.992941,-423.036196,31.999,-1846.9020590521,-1858.370413536,-1869.039321554,-1718.523130287
gdb_112121,CCC1N=COCC1O,2.80703,1.27662,1.0278,1.3221,75.85,-0.2476,0.0143,0.2619,1228.4373,0.171413,-440.299448,-440.290293,-440.289349,-440.333625,33.782,-1884.280260146,-1896.3102351851,-1907.572139208,-1749.222125585
gdb_3471,OC1C2CC1OC2,5.19766,2.51052,2.45803,0.8502,56.03,-0.2304,0.0688,0.2991,614.6541,0.126921,-345.619567,-345.61389,-345.612945,-345.648645,22.801,-1414.6343267851,-1424.4033868971,-1432.700938404,-1314.99531022
gdb_128494,COc1c(cn[nH]1)C#N,2.35011,1.55713,0.94226,6.4428,71.71,-0.2396,-0.0012,0.2384,1161.425,0.102641,-432.889725,-432.881703,-432.880759,-432.922864,28.491,-1467.328140042,-1474.7371388051,-1482.441066798,-1371.3713462891
gdb_130781,c1cnoc(=O)c(=O)n1,2.48919,1.94846,1.32973,5.0736,60.21,-0.2816,-0.119,0.1626,895.7156,0.064465,-488.656895,-488.649763,-488.648818,-488.688962,25.315,-1197.1629252181,-1202.46412125,-1208.388433719,-1120.38594405
gdb_31389,OCC1=NC(=N)C=CN1,2.81624,1.39135,0.93671,5.6701,76.53,-0.2188,-0.0242,0.1947,1186.8304,0.12654,-434.103055,-434.095083,-434.094139,-434.135932,29.914,-1600.852015098,-1610.069494799,-1618.959414802,-1491.3598522151
gdb_95547,CC1COC=NC2CC12,2.42098,1.71058,1.13139,2.2983,80.15,-0.2296,0.022,0.2515,1113.3591,0.172893,-403.141654,-403.133536,-403.132591,-403.174261,31.773,-1921.9389577631,-1934.620287144,-1945.881563658,-1786.151657744
gdb_131603,C(C(=O)n1nnnn1)O,4.74343,1.08779,0.88974,4.5407,57.84,-0.3121,-0.1024,0.2097,1176.2373,0.075729,-502.064023,-502.056082,-502.055138,-502.097585,26.595,-1142.817508273,-1148.49834725,-1155.016283233,-1059.6248750891
gdb_6672,CC(=O)COCC=O,7.87176,0.75221,0.69573,4.2802,63.28,-0.2525,-0.0316,0.221,1541.3833,0.125169,-420.884567,-420.874875,-420.873931,-420.921261,31.069,-1540.4003080741,-1548.538472295,-1557.4290198071,-1436.157257976
gdb_43241,O=C1C=C2C3C4C3N1C24,4.0467,1.12425,0.94618,2.6823,77.87,-0.2151,-0.046,0.1691,1171.3699,0.100268,-399.501512,-399.494192,-399.493248,-399.533938,27.237,-1521.2719512271,-1529.122716326,-1536.826644319,-1425.483957395
gdb_40163,C1OC11CCC2(CO2)C1,3.93025,1.14013,1.03673,0.0388,75.15,-0.2591,0.0656,0.3246,1193.6397,0.159094,-422.999592,-422.991662,-422.990718,-423.032671,30.963,-1845.0647127001,-1856.9754610291,-1867.644369047,-1716.311161062
gdb_54536,[O-]C(=O)C12CC1CC[NH2+]2,2.93128,1.45199,1.14527,5.3606,71.32,-0.2467,0.0187,0.2654,1087.1481,0.15021,-439.117466,-439.109755,-439.108811,-439.149881,29.891,-1770.4275372221,-1781.5865297691,-1791.662441782,-1647.634693575
gdb_100709,CC(C[NH3+])C(C)C([O-])=O,1.8647,1.42956,0.9034,6.4518,78.47,-0.2383,0.0387,0.277,1351.2924,0.194261,-441.526249,-441.516139,-441.515195,-441.56134,37.768,-2026.2573089411,-2039.4651183731,-2051.9130144061,-1878.4017558341
gdb_110270,CC1C2C(CO)C(=O)N12,2.51192,1.36077,1.22232,3.6835,71.46,-0.2488,-0.0204,0.2284,1110.8562,0.14714,-439.058227,-439.049522,-439.048578,-439.091738,32.296,-1733.2545315711,-1743.7897801721,-1753.8656921851,-1611.1494377881
gdb_122243,CCCOC1(CC1)C#N,2.78962,0.89574,0.752,3.6464,81.06,-0.2722,0.0198,0.2921,1586.3945,0.168976,-403.144582,-403.134607,-403.133663,-403.180368,35.678,-1923.7763041151,-1935.2923492831,-1946.554253306,-1789.983855207
gdb_32812,CCOc1c([nH]cn1)O,3.33585,1.07802,0.82317,1.4014,72.1,-0.175,0.0422,0.2172,1367.9996,0.135625,-455.170267,-455.160991,-455.160047,-455.205969,32.809,-1654.9564685871,-1664.2442292961,-1673.7271453041,-1540.6036209901
gdb_129543,NC(C#C)C1=CC=NO1,3.27807,1.14608,1.06113,2.6406,73.24,-0.2551,-0.0186,0.2364,1164.8261,0.11264,-416.751979,-416.743675,-416.742731,-416.785614,30.296,-1529.4954566721,-1537.6166781501,-1545.913602148,-1427.4725334161
gdb_100898,COC(C#C)C(C)CO,2.35361,1.02456,0.82935,1.5142,81.09,-0.2582,0.0336,0.2918,1467.648,0.178551,-424.174755,-424.163561,-424.162617,-424.211174,39.766,-1954.6384517531,-1966.2781161941,-1978.133016222,-1814.6098184031
gdb_45976,O=C1COC(=O)C2NC12,3.0221,1.53174,1.18752,3.3629,62.52,-0.2656,-0.0504,0.2152,993.8683,0.10196,-473.841047,-473.833865,-473.832921,-473.873056,26.776,-1460.9815140161,-1468.917620339,-1476.621548332,-1364.419801587
gdb_117716,CCCC(C)(C)CCO,3.07552,0.67677,0.64221,1.3593,92.9,-0.2605,0.074,0.3345,1933.163,0.249307,-390.698541,-390.686261,-390.685317,-390.736922,44.42,-2418.966873848,-2435.2570074881,-2450.669883546,-2240.3125515121
gdb_53609,CC#CCN1CCC1=O,3.4202,0.79588,0.72959,3.8721,82.8,-0.2437,0.0307,0.2744,1614.7123,0.146361,-401.946498,-401.936657,-401.935712,-401.983894,33.277,-1799.8194312731,-1809.6424571591,-1819.717741663,-1680.4082336271
gdb_107026,COC12CC1C(O)C2O,3.01209,1.29123,1.08202,0.8678,71.44,-0.2334,0.0575,0.2909,1163.9391,0.157569,-460.112512,-460.103218,-460.102274,-460.146584,34.543,-1779.2471762171,-1790.3013747611,-1800.970282779,-1650.860717344
gdb_98199,CC(C)(C(=O)OC)OC,3.02002,1.06463,0.96165,2.66,75.95,-0.254,0.0181,0.2722,1355.2111,0.178083,-461.385092,-461.37382,-461.372876,-461.422139,39.194,-1949.9509595231,-1961.5410507531,-1973.3959507811,-1810.0603781531
gdb_92464,CC1OC2CCC1C=C2,2.52943,1.68581,1.6708,1.3667,81.41,-0.2321,0.0158,0.2479,986.7979,0.185643,-387.109044,-387.101525,-387.10058,-387.140541,31.195,-2050.080060617,-2064.026448142,-2075.880720661,-1907.218851641
gdb_30775,Cn1cnc(c1O)CO,3.02661,1.36627,0.96993,2.4586,71.45,-0.1926,0.0438,0.2364,1184.3021,0.136952,-455.176029,-455.167168,-455.166224,-455.210126,31.955,-1658.572175445,-1668.120352389,-1677.603268397,-1543.212175903
gdb_86088,CC1CC(C)=CC11CO1,2.6117,1.34738,0.98062,2.1495,86.17,-0.23,0.0171,0.2471,1274.7298,0.181887,-387.097176,-387.088206,-387.087262,-387.130639,34.604,-2042.6327838051,-2055.6686557711,-2067.523555799,-1901.005257523
gdb_42824,O=C1C2CC1C1CC1C2,2.47785,1.81359,1.63202,2.9689,77.68,-0.2338,-0.0105,0.2233,942.9265,0.162174,-385.893588,-385.886636,-385.885692,-385.92463,28.862,-1915.2221014271,-1927.7471810671,-1938.416089085,-1785.4463376281
gdb_93141,OC1CC=CCC2OC12,2.45908,1.62171,1.12083,1.3707,76.39,-0.2447,0.0216,0.2663,1108.8584,0.160545,-423.011199,-423.003144,-423.0022,-423.043858,31.453,-1852.348209663,-1864.1805193671,-1874.849427385,-1723.3311042451
gdb_104934,CCC1(CC1)C#CC#C,2.77602,0.86594,0.71666,1.4124,100.45,-0.2279,-0.01,0.2179,1613.7969,0.156693,-348.697811,-348.687928,-348.686983,-348.732825,36.643,-1929.046124697,-1939.7326029671,-1950.400883476,-1802.0188503181
gdb_98383,CNC(=O)N(C=N)C=O,2.66579,1.25881,0.85968,3.3159,70.72,-0.2618,-0.0365,0.2253,1282.9135,0.124132,-471.271538,-471.262217,-471.261272,-471.306841,31.942,-1569.900761182,-1578.2711037331,-1587.160396227,-1461.674911461
gdb_40729,C1CC1C1CC2OC2C1,3.47706,1.15364,1.08258,1.7504,81.32,-0.2543,0.0902,0.3446,1218.4006,0.184287,-387.0739,-387.065995,-387.065051,-387.106488,31.468,-2028.026884321,-2041.7310533721,-2053.5859534,-1885.8502876641
gdb_38422,C1C2CC3(COC3)CC12,3.61142,1.2302,1.22818,2.0603,80.48,-0.2427,0.0686,0.3113,1123.5649,0.184874,-387.068754,-387.061075,-387.060131,-387.101159,30.663,-2024.7977230071,-2038.6437090921,-2050.49860912,-1882.5062922031
gdb_87580,CC1OC11C2OC2C1C,2.6044,1.422,1.20425,0.391,75.22,-0.2496,0.0715,0.3211,1128.0138,0.156863,-422.969651,-422.960902,-422.959958,-423.0029,33.019,-1826.2764657311,-1837.6732841891,-1848.342192207,-1697.629590623
gdb_127033,CCOc1nc([nH]n1)N,6.4763,0.8316,0.74453,3.1872,72.07,-0.2104,0.0393,0.2497,1508.6523,0.137285,-451.354658,-451.345685,-451.344741,-451.388679,32.345,-1609.788370767,-1619.265639194,-1628.748555202,-1494.0204903751
gdb_41536,C1OC2=NCCOCC12,2.83885,1.65452,1.13988,3.4363,73.29,-0.241,0.0225,0.2635,1060.8646,0.150332,-439.068529,-439.061083,-439.060139,-439.100602,28.581,-1739.7191292891,-1751.044411721,-1761.120323734,-1616.711677564
gdb_75986,CC1C(C#C)C(C)C1=O,1.92949,1.6739,1.09818,2.4083,81.56,-0.2392,-0.0202,0.219,1174.3452,0.156033,-385.874144,-385.864267,-385.863323,-385.909018,35.913,-1903.0208164311,-1913.7104322461,-1924.379340264,-1775.6496671201
gdb_38966,C1CC2CC3OC3C2C1,2.97639,1.62963,1.34152,1.7309,80.22,-0.2544,0.0826,0.337,1032.414,0.186593,-387.106239,-387.099133,-387.098189,-387.137658,29.45,-2048.3198978721,-2062.5254466141,-2074.380346642,-1905.409743194
gdb_31480,C#Cc1coc(n1)CO,3.95794,1.02576,0.81878,2.5294,73.45,-0.2401,-0.0261,0.214,1312.0026,0.099752,-436.67894,-436.670435,-436.669491,-436.714117,29.902,-1495.9337653161,-1503.040304741,-1510.744232734,-1401.616025071
gdb_64763,CC1(CC#N)COC=N1,3.4614,1.11734,1.05779,4.7733,72.57,-0.2666,0.0049,0.2716,1170.6622,0.136252,-418.040109,-418.031548,-418.030604,-418.07411,30.975,-1709.957004928,-1719.694062081,-1729.176978089,-1594.7927881941
gdb_119498,COCC12CC1C1CN21,3.19183,1.25124,1.07382,1.5557,78.64,-0.2202,0.0587,0.2789,1192.4944,0.17021,-403.04262,-403.033992,-403.033048,-403.076592,32.632,-1859.7942314571,-1872.1555312481,-1883.417435271,-1724.8634812231
gdb_29441,c1c(nc(o1)NC=O)O,5.85219,0.97884,0.83858,3.24,65.06,-0.2134,-0.0227,0.1908,1253.683,0.089909,-489.932981,-489.92524,-489.924296,-489.966006,27.82,-1370.0667550781,-1376.762903617,-1383.873835605,-1280.5199657601
gdb_56925,CC(C#C)C1OC1C#C,2.26262,1.21458,0.95545,1.1564,80.25,-0.2642,0.0158,0.28,1281.3856,0.131965,-384.59876,-384.589167,-384.588222,-384.633535,35.184,-1730.5574978891,-1739.648220772,-1749.130509271,-1616.4951869591
gdb_57901,CC(O)C(=O)N1CC1C,3.37397,0.99677,0.82626,3.8693,77.6,-0.2539,-0.0075,0.2465,1433.6187,0.168695,-440.291652,-440.281637,-440.280693,-440.327406,36.165,-1879.3881999821,-1890.878517281,-1902.140421304,-1745.3196471141
gdb_27109,Cc1c(ocn1)OC=O,3.23274,1.18119,0.9093,1.9555,65.34,-0.2503,-0.0209,0.2293,1209.7473,0.099922,-473.871922,-473.863699,-473.862755,-473.906303,28.18,-1480.3558543911,-1487.6387238451,-1495.3426518381,-1385.28259331
gdb_4455,Cc1cc([nH]c1C)N,3.47785,1.6773,1.1523,1.4567,77.05,-0.1709,0.0581,0.229,1051.7221,0.153964,-344.029965,-344.020897,-344.019952,-344.063644,32.605,-1743.7728374291,-1754.0803002631,-1764.156212276,-1624.4187431021
gdb_37562,C1CC2C3C4CC3C24O1,3.72191,1.64741,1.41331,1.4034,79.2,-0.2342,0.089,0.3232,963.8369,0.161466,-385.793921,-385.787335,-385.786391,-385.824702,27.688,-1852.6801619241,-1865.4349098581,-1876.103817876,-1722.7406182761
gdb_67555,OC12C3OC3C1OC2=N,2.63375,1.868,1.52838,2.5103,61.75,-0.2626,0.0031,0.2657,881.8685,0.09968,-473.748695,-473.741386,-473.740441,-473.780521,27.768,-1403.0298028481,-1410.886215528,-1418.589516012,-1306.3532562721
gdb_18046,C1NC2CN=COC12,3.6072,2.34189,1.71332,3.1433,64.69,-0.228,0.0336,0.2616,775.2038,0.133866,-379.90329,-379.896912,-379.895968,-379.933993,24.458,-1527.949902005,-1538.167631052,-1547.058178564,-1419.843278994
gdb_132574,Cc1c(nc(cn1)N)F,3.1281,1.41097,0.97886,2.3824,74.24,-0.2192,-0.0348,0.1844,1136.0653,0.112875,-458.161477,-458.153445,-458.152501,-458.194204,30.036,-1540.952515994,-1549.243792411,-1557.540716409,-1438.1389313981
gdb_63414,CC1(CN(C=N1)C=O)C,3.88506,1.00986,0.97433,3.6109,80.17,-0.2439,-0.0218,0.2222,1292.4637,0.159062,-419.257202,-419.248143,-419.247199,-419.291838,33.212,-1845.842196351,-1857.0438595101,-1867.7127675281,-1717.70548606
gdb_80321,OC1C2NC(=NC12)C#C,3.70399,1.25143,1.19689,1.6636,74.45,-0.2184,-0.0301,0.1883,1058.3055,0.112376,-416.756252,-416.748282,-416.747338,-416.788583,30.425,-1532.176802629,-1540.507612113,-1548.804536111,-1429.3356076371
gdb_91559,CC1CC2CC12CC#C,2.693,1.25389,1.01803,0.6407,87.72,-0.247,0.0522,0.2992,1256.5537,0.181202,-349.898366,-349.889095,-349.888151,-349.9324,35.68,-2054.5535722781,-2067.4011915441,-2079.256091572,-1913.540377307
gdb_127639,CN1N=CC=C(O)C1=N,2.50678,1.84008,1.06817,3.5506,77.9,-0.1973,-0.0359,0.1613,1069.2088,0.126089,-434.082189,-434.074295,-434.073351,-434.114432,30.224,-1587.758412304,-1597.024837707,-1605.91475771,-1477.868408715
gdb_77416,CC1C2(C)C3CN3C12C,1.79518,1.67532,1.57761,1.5476,86.67,-0.2101,0.0745,0.2845,1112.2255,0.192625,-367.131243,-367.121806,-367.120862,-367.164632,36.468,-2051.739194413,-2065.3705724201,-2077.818468453,-1903.3276683321
gdb_91511,CC1CC2CC12C(C)=O,2.43643,1.41314,1.09871,2.8781,83.69,-0.2356,-0.0105,0.2251,1203.531,0.18109,-387.094134,-387.084762,-387.083818,-387.128374,35.243,-2040.7239014271,-2053.5075147751,-2065.362414803,-1899.5839496381
gdb_49637,O=CC1C2CC3CC1N23,2.98166,1.60822,1.49461,1.3602,74.29,-0.226,-0.03,0.1959,953.2382,0.149182,-401.897872,-401.890718,-401.889774,-401.929866,27.847,-1769.3061786391,-1780.815321208,-1790.891233221,-1646.505177375
gdb_69715,CC12OC1C1C2OC1=N,4.06097,1.3768,1.26758,3.9181,69.73,-0.259,0.0212,0.2802,1016.2636,0.123651,-437.831898,-437.824512,-437.823568,-437.863591,28.737,-1591.5736670241,-1601.1594945081,-1610.049414511,-1481.698723651
gdb_358,CCC(=O)CC,8.93073,1.94183,1.65971,2.5012,57.0,-0.2412,-0.0057,0.2356,770.4633,0.140552,-271.666841,-271.658902,-271.657958,-271.699649,26.577,-1484.480471048,-1493.718658546,-1502.610461076,-1383.1942433581
gdb_83996,CC12CCCCC1C2O,2.07331,1.57301,1.36654,1.2517,84.76,-0.238,0.0671,0.3052,1136.4546,0.207357,-388.297408,-388.288454,-388.28751,-388.330272,35.712,-2167.9375459791,-2182.7605635771,-2195.801455615,-2012.5631800341
gdb_103961,CC1C2OC(C)(CO)C12,2.48566,1.46085,1.14926,2.4768,78.14,-0.2412,0.0656,0.3068,1161.8547,0.181198,-424.183725,-424.174485,-424.173541,-424.217228,35.785,-1960.2672074831,-1973.13302451,-1984.987924538,-1818.408757889
gdb_26009,CC(=O)Oc1ccoc1,5.01747,1.00306,0.84029,1.5266,69.07,-0.2218,-0.0026,0.2192,1301.864,0.111684,-457.817048,-457.808786,-457.807842,-457.85196,29.137,-1594.5260968691,-1602.673673725,-1610.970597723,-1493.4086691
gdb_62757,CC1(C)C2CC(=O)CN12,3.41659,1.20883,1.18166,2.2131,78.66,-0.2242,-0.0225,0.2017,1151.9049,0.169918,-403.159506,-403.150763,-403.149819,-403.192591,33.852,-1933.1412484311,-1945.4303846871,-1956.69228871,-1797.6538977141
gdb_81836,CC12CC1C(O)C2C=O,2.41722,1.5649,1.23841,3.4281,75.64,-0.2465,-0.0388,0.2077,1084.9031,0.158129,-423.009998,-423.001274,-423.00033,-423.043042,33.291,-1851.5945713541,-1863.0070775371,-1873.6759855551,-1722.8190569011
gdb_58967,CC(O)C12COC1CN2,2.66639,1.39478,1.18774,2.0366,74.18,-0.2241,0.0518,0.2759,1131.8942,0.170354,-440.23183,-440.222846,-440.221902,-440.265512,33.929,-1841.8493565841,-1853.986635662,-1865.248539685,-1706.480605068
gdb_35984,C#CCC#CC#CC#C,9.44461,0.45643,0.43655,0.8819,111.97,-0.2374,-0.0521,0.1853,2322.8724,0.085744,-345.043354,-345.033981,-345.033037,-345.078232,33.135,-1519.3963268261,-1525.0715182221,-1532.18245021,-1432.3965965391
gdb_34342,N#CC12CCC1C1CN21,2.82453,1.64193,1.32154,5.1955,76.02,-0.2485,0.0078,0.2563,992.4155,0.137444,-380.810266,-380.803104,-380.802159,-380.841645,28.706,-1702.404306604,-1713.0198763571,-1722.502164856,-1585.8507849441
gdb_129528,c1cn[nH]c1OC(=O)N,5.16664,1.07509,0.88998,4.9403,65.13,-0.2258,0.0155,0.2413,1211.2299,0.102619,-470.062623,-470.05465,-470.053706,-470.095997,28.694,-1439.147338361,-1446.586457556,-1454.290385549,-1343.081985551
gdb_92884,CC1CC=CC(C)(C)C1,2.39171,1.28468,1.05018,0.192,94.74,-0.2358,0.0319,0.2677,1327.3878,0.229116,-352.390402,-352.380681,-352.379737,-352.423992,38.758,-2362.625350774,-2378.7448019661,-2392.971686014,-2194.5916182631
gdb_118418,CC(=O)C(CO)CCO,1.61619,1.13696,0.7695,2.1415,75.6,-0.2445,-0.018,0.2265,1545.871,0.178887,-461.370443,-461.358997,-461.358053,-461.408505,39.184,-1940.7585801821,-1952.2394848461,-1964.094384874,-1801.5049204471
gdb_79720,CC1C2C3NC3C2C1=O,2.46352,1.80943,1.44327,4.008,75.04,-0.2194,-0.0103,0.2091,975.5501,0.147763,-401.89561,-401.887923,-401.886979,-401.927597,30.175,-1767.886753281,-1779.0614335531,-1789.137345566,-1645.081359454
gdb_44718,N=C1OC2CC(C#C)C12,2.45568,1.70354,1.19733,2.7415,75.21,-0.2607,0.0178,0.2785,1034.7187,0.124085,-400.693869,-400.686137,-400.685192,-400.726414,29.694,-1641.635080026,-1651.004416905,-1659.893709399,-1532.550797993
gdb_100682,CCC(C)C(C)(O)CO,2.71511,0.94948,0.87177,2.279,84.88,-0.2528,0.0628,0.3156,1511.4852,0.225797,-426.632675,-426.620976,-426.620031,-426.668925,43.617,-2241.3021332051,-2256.1791165771,-2270.405373116,-2074.4255272901
gdb_33760,N#CC12CC(N1)C21CO1,2.52032,1.64934,1.27475,3.9719,71.28,-0.269,-0.0009,0.2681,997.9452,0.113094,-416.712632,-416.7054,-416.704456,-416.744357,27.846,-1504.804860049,-1513.598771175,-1521.895695173,-1401.583394603
gdb_70058,CC12NC1C=C1CCC21,3.04722,1.58522,1.27821,1.2069,85.19,-0.2204,0.0146,0.2349,1059.4683,0.172766,-365.971031,-365.963452,-365.962507,-366.002557,31.137,-1951.547342419,-1964.5675266601,-1975.828803174,-1815.337728843
gdb_73008,CC12COC1C21CCC1,2.68742,1.48443,1.16742,1.779,82.99,-0.2229,0.0734,0.2964,1145.7098,0.182334,-387.036543,-387.027984,-387.02704,-387.069567,33.048,-2004.585030608,-2017.878808773,-2029.733708801,-1862.682027875
gdb_114104,COC1CC2(C)CCC12,3.03869,1.17618,1.00217,1.0377,86.22,-0.241,0.0805,0.3215,1313.5204,0.205209,-388.262272,-388.252902,-388.251958,-388.296344,35.811,-2145.889389755,-2160.451363609,-2173.492255647,-1991.273054682
gdb_33897,C#CC12NC1C1CCC21,3.96059,1.27667,1.16323,1.1962,84.01,-0.2192,0.027,0.2462,1099.7164,0.148105,-364.711372,-364.703802,-364.702858,-364.743114,30.74,-1788.951602902,-1800.200329236,-1810.276241249,-1666.248493042
gdb_125236,Cc1cc(=O)c(no1)O,3.21276,1.39959,0.98083,3.5959,69.32,-0.249,-0.0579,0.191,1126.9266,0.100139,-473.831339,-473.823479,-473.822534,-473.86391,29.055,-1454.8896566441,-1462.400311865,-1470.1036123491,-1358.680604273
gdb_42706,O=C1C2C3CC4C3N2C14,3.21983,1.90399,1.80904,3.1864,70.22,-0.2349,-0.0307,0.2041,821.3246,0.126949,-400.676479,-400.670623,-400.669679,-400.706571,24.597,-1630.722698516,-1641.269242279,-1650.159162282,-1520.099136906
gdb_82428,OC1C2CC2COC1=O,2.47103,1.81709,1.25085,3.9307,67.45,-0.2685,0.0019,0.2703,1001.7953,0.137375,-458.988048,-458.980516,-458.979572,-459.020016,29.419,-1701.4875159551,-1711.8702798691,-1721.3531958771,-1585.151739918
gdb_38204,C1C2CC3CC=CC13O2,3.25379,1.77862,1.44165,1.8972,79.27,-0.2332,0.006,0.2392,946.0005,0.162579,-385.866025,-385.859578,-385.858634,-385.89642,27.895,-1897.92607086,-1910.7680425451,-1921.436950563,-1767.7443087381
gdb_88216,CC1CC1C#CC(C)=O,3.64506,0.71664,0.65304,3.6529,90.81,-0.2484,-0.0415,0.2069,1771.8293,0.156558,-385.878032,-385.867844,-385.8669,-385.914766,35.624,-1905.4605714231,-1915.9550319391,-1926.623939957,-1779.2565888521
gdb_63551,CC1(O)CC11CC=CC1,3.00735,1.29285,1.10171,1.3157,83.83,-0.2294,0.035,0.2645,1190.0288,0.181695,-387.090731,-387.081743,-387.080799,-387.124395,35.112,-2038.5884883001,-2051.613065104,-2063.467965132,-1897.087091327
gdb_9290,COC(C)CNC=O,3.90603,1.03224,0.87673,3.9342,70.26,-0.2468,0.0366,0.2834,1330.716,0.163729,-402.220914,-402.211168,-402.210224,-402.256543,33.393,-1738.8475192881,-1749.617456255,-1760.286991782,-1613.8276462
gdb_46109,O=C1CC(CC#C)CO1,4.26347,0.92948,0.86962,4.0234,73.62,-0.2669,0.0103,0.2772,1327.405,0.135643,-421.841985,-421.833548,-421.832604,-421.875689,31.195,-1746.5075216511,-1756.3230174291,-1765.805933437,-1631.5171249101
gdb_91836,CC1CC2OC2(C1)C#C,3.63244,1.17952,1.08475,1.8775,82.07,-0.2514,0.0268,0.2782,1187.7844,0.158538,-385.858861,-385.850404,-385.84946,-385.89152,33.19,-1893.430596384,-1905.0112749791,-1915.680182997,-1764.6695146381
gdb_69153,OC12CC1C(=O)C1CC21,2.6006,1.65921,1.29193,2.5959,71.91,-0.2318,-0.0203,0.2115,1003.904,0.136424,-421.816498,-421.809109,-421.808165,-421.848028,30.009,-1730.5141997681,-1740.9873249781,-1750.470240986,-1614.1595984611
gdb_60417,CC(O)CCC1COC1,4.39557,0.62589,0.5736,2.5008,82.29,-0.2414,0.0669,0.3083,1958.7248,0.204382,-425.406415,-425.395998,-425.395054,-425.443245,37.303,-2099.6645667791,-2113.5689112011,-2126.609803239,-1946.522877856
gdb_59786,CC(C)C1OCCCO1,3.04176,1.17471,0.90199,1.6384,82.5,-0.2563,0.0932,0.3495,1371.6986,0.206172,-425.445591,-425.436252,-425.435308,-425.479526,35.839,-2124.247859363,-2138.8286584871,-2151.8695505251,-1969.289531885
gdb_20296,C1OC1C1C2CC1O2,5.32052,1.52089,1.4473,1.8021,64.26,-0.2383,0.084,0.3222,886.6961,0.130693,-383.633412,-383.626837,-383.625892,-383.664633,25.175,-1519.4741379421,-1529.5688752251,-1538.458795228,-1412.0527547591
gdb_86162,CN1CC(O)C=CC1=O,2.57082,1.50466,1.09412,2.4773,75.35,-0.2409,-0.0421,0.1988,1123.9581,0.148623,-439.124846,-439.116154,-439.11521,-439.158279,32.144,-1775.058553642,-1785.60195986,-1795.677871873,-1652.904514157
gdb_75187,CC1=CCC(C1)NC=O,3.94686,0.8835,0.80947,3.9014,83.51,-0.2402,0.0206,0.2608,1469.6005,0.171349,-403.198294,-403.189124,-403.18818,-403.233406,33.598,-1957.481067523,-1969.5022574361,-1980.764161459,-1823.2656775491
gdb_68017,CC12CC(O)(C1)CC2=O,2.78501,1.53474,1.18504,2.1624,75.41,-0.2371,-0.008,0.2291,1077.6706,0.158697,-423.044639,-423.036296,-423.035352,-423.076964,33.115,-1873.3321106231,-1884.983697735,-1895.652605753,-1744.105417199
gdb_116367,CCC1OCCN=CO1,3.22191,1.20047,0.9252,1.5593,77.48,-0.2441,0.0152,0.2593,1297.5491,0.171538,-440.296286,-440.287476,-440.286532,-440.330125,32.707,-1882.2960766881,-1894.5425423321,-1905.804446355,-1747.025844085
gdb_2778,CCC1COC1=N,4.22462,2.22864,1.57225,2.4244,61.72,-0.2618,0.0278,0.2896,798.2759,0.13719,-325.781815,-325.774633,-325.773689,-325.813203,25.871,-1504.175468522,-1513.888680333,-1522.779855354,-1399.248433614
gdb_6860,CC1(CCOCC1)C,3.14653,1.68305,1.50651,1.2864,77.43,-0.2425,0.0756,0.318,984.4191,0.20137,-350.224315,-350.216074,-350.21513,-350.256085,32.914,-2025.91908159,-2040.3003328521,-2052.748856394,-1878.985339204
gdb_76240,CC1C(C#N)C(=O)N1C,2.38641,1.45778,1.00896,5.8698,75.34,-0.2642,0.0075,0.2717,1178.6183,0.135106,-418.049145,-418.039811,-418.038867,-418.083633,32.635,-1715.6271762521,-1724.879168948,-1734.362084956,-1600.7685564011
gdb_37152,C1C2C3C4C5CC4(C35)N12,3.87122,1.91459,1.65527,1.3435,78.56,-0.2293,0.0814,0.3108,853.6819,0.150657,-364.682293,-364.676578,-364.675634,-364.71187,25.695,-1770.7042686911,-1783.1170242201,-1793.192936233,-1646.642601846
gdb_80967,CC1N2CC1(O)C2C=O,2.30956,1.45791,1.26661,3.8935,74.04,-0.2493,-0.0337,0.2156,1093.8243,0.145938,-439.009336,-439.000631,-438.999686,-439.04253,32.694,-1702.5749890521,-1713.110237653,-1723.185522157,-1580.270974916
gdb_61495,CC(CC(O)C=O)C#C,2.90608,0.8566,0.77486,2.0576,79.1,-0.2661,-0.0381,0.228,1525.5877,0.155335,-423.005413,-422.995118,-422.994174,-423.041222,37.027,-1848.717442589,-1859.144132133,-1869.813040151,-1721.676990521
gdb_26980,C#CCc1cc[nH]c1N,3.18374,1.24309,0.95878,1.319,80.54,-0.187,0.0492,0.2363,1208.3757,0.136412,-380.868416,-380.859541,-380.858597,-380.90214,33.459,-1738.8939549541,-1748.43460179,-1757.917517798,-1623.811941899
gdb_30562,CN=COc1ncco1,7.04933,0.79358,0.71644,1.7729,73.19,-0.234,-0.0052,0.2288,1524.2801,0.112415,-453.965949,-453.957738,-453.956793,-454.000124,28.61,-1527.087704639,-1535.266656945,-1543.562953434,-1425.147612571
gdb_119217,COCC1(NC1C)C#C,1.97793,1.25744,0.87742,1.4432,83.79,-0.2372,0.04,0.2772,1407.4552,0.167694,-403.07612,-403.065651,-403.064707,-403.111902,37.414,-1880.815782957,-1892.0218386791,-1903.283742702,-1747.0208240131
gdb_26821,Cc1c(cc([nH]1)C=O)N,3.47668,1.07571,0.82701,4.9254,86.24,-0.1947,-0.0348,0.16,1343.7307,0.136112,-418.063555,-418.054404,-418.05346,-418.09751,33.122,-1724.669580942,-1734.036407785,-1743.519323793,-1609.476498794
gdb_78453,CC1C2CC1C1C(O)C21,2.75011,1.57561,1.27492,1.3353,81.98,-0.2372,0.0752,0.3124,1078.5928,0.184448,-387.038066,-387.030234,-387.02929,-387.069829,32.318,-2005.5407268151,-2019.2907040231,-2031.145604051,-1862.8464352331
gdb_23945,c1c(nc[nH]1)C#CC#N,9.41681,0.67884,0.6332,8.6804,87.07,-0.2431,-0.0532,0.1899,1600.9586,0.080163,-394.558643,-394.551357,-394.550413,-394.591165,26.111,-1396.5896779811,-1402.684045389,-1409.201981372,-1313.872696619
gdb_26147,Cc1c(nco1)C(C)C,2.52278,1.27406,1.04403,1.6974,81.73,-0.2263,0.0107,0.237,1260.1926,0.170398,-403.202563,-403.193103,-403.192159,-403.237146,34.413,-1960.1599034441,-1971.9991157471,-1983.26101977,-1825.6125612091
gdb_53508,CC#CCC(O)C1CC1,4.43707,0.64644,0.60552,1.3055,88.41,-0.2371,0.0576,0.2947,1914.3061,0.179791,-387.051839,-387.04095,-387.040006,-387.089685,38.006,-2014.183408272,-2026.0150904671,-2037.869990495,-1875.306253937
gdb_131555,OC1COC2=C1N=NO2,2.13594,1.77325,1.06414,3.2742,66.66,-0.254,-0.0784,0.1756,1051.0199,0.08906,-489.889633,-489.881773,-489.880829,-489.922702,27.853,-1342.8654949461,-1349.486969914,-1356.597901902,-1253.3463160241
gdb_114175,COC1CC2(OC12)C=O,4.42622,0.95722,0.85474,2.6007,71.63,-0.2586,-0.0418,0.2169,1340.3465,0.133146,-458.916479,-458.907713,-458.906769,-458.950484,31.298,-1656.5773243341,-1666.185742142,-1675.66865815,-1541.51978413
gdb_29463,c1c(c2c(o1)CC=C2)N,3.24786,1.59802,1.07979,1.4296,77.55,-0.1881,-0.0014,0.1867,1065.2829,0.126613,-400.770384,-400.763131,-400.762187,-400.80176,28.896,-1689.648931161,-1699.318844851,-1708.208764854,-1579.831091107
gdb_96496,OC1COCCC=CC1,2.45023,1.41774,1.01205,0.8784,80.45,-0.2399,0.0197,0.2596,1217.4051,0.183896,-424.219152,-424.210564,-424.20962,-424.251917,33.884,-1982.4979688261,-1995.772921721,-2007.627821749,-1840.17641759
gdb_8773,CC(C=O)C(C)C=O,2.30094,1.73531,1.07702,4.1695,69.15,-0.2513,-0.0358,0.2154,1104.1337,0.149444,-384.961364,-384.951504,-384.95056,-384.997625,33.188,-1724.9243495961,-1734.734825302,-1744.811364824,-1607.294650001
gdb_97945,C1CC(C1)CC#CCO,4.80428,0.56106,0.5375,1.2409,88.88,-0.2397,0.0369,0.2766,2100.5691,0.181428,-387.043589,-387.033375,-387.032431,-387.081726,35.918,-2009.006459022,-2021.261709792,-2033.11660982,-1870.3119098061
gdb_41153,C1CC23CC(CCC12)O3,2.81124,1.86051,1.40977,1.4865,81.14,-0.2279,0.0768,0.3048,994.2372,0.185783,-387.071897,-387.06485,-387.063906,-387.10289,30.003,-2026.769983794,-2041.0125555671,-2052.867455595,-1883.5925102821
gdb_40967,C1CCOC2(C1)COC2,3.26131,1.281,1.14263,2.4703,77.66,-0.2435,0.0696,0.3131,1156.6651,0.184442,-424.217126,-424.209123,-424.208179,-424.249783,31.407,-1981.2266355921,-1994.8686812521,-2006.72358128,-1838.8373133841
gdb_98241,CNC(=O)C(O)C(N)=O,2.73299,1.12649,0.93314,6.0327,66.74,-0.2495,-0.0021,0.2474,1284.4369,0.134577,-492.339736,-492.329653,-492.328709,-492.375722,35.343,-1624.6239385451,-1633.404671982,-1642.88758799,-1510.193279832
gdb_30976,Cc1c(oc(=O)o1)OC,2.39677,1.49182,0.95556,4.7097,65.25,-0.2247,0.0276,0.2522,1186.3487,0.110921,-494.94548,-494.936836,-494.935892,-494.979323,30.243,-1538.4424799941,-1546.349720903,-1554.6466449011,-1436.3982214321
gdb_45806,O=C1CC=CC2NC2C1,2.61828,1.66869,1.23401,3.6846,76.95,-0.2293,-0.006,0.2234,1034.6108,0.149464,-401.947512,-401.939891,-401.938947,-401.980033,29.9,-1800.4557253991,-1811.671821265,-1821.747733278,-1677.985421378
gdb_22546,CNC(C=O)C(C)=NO,2.1639,1.08881,0.88226,1.7992,76.77,-0.2315,-0.0379,0.1935,1389.4604,0.15552,-456.30191,-456.291208,-456.290264,-456.338623,37.026,-1737.2210159601,-1747.391054323,-1758.059962341,-1610.13161819
gdb_7489,CC1(COC1)CCO,3.8488,1.13458,1.05202,2.5257,70.67,-0.2438,0.0703,0.3141,1191.0163,0.175772,-386.112871,-386.103644,-386.102699,-386.147768,32.824,-1819.653735745,-1831.638530136,-1842.900434159,-1687.797152102
gdb_117740,COCC(O)(C=O)C#C,2.34565,1.1514,0.99933,2.2227,72.31,-0.2458,-0.0362,0.2097,1275.6827,0.130786,-458.912095,-458.901711,-458.900767,-458.948016,36.136,-1653.8263248781,-1662.419433124,-1671.902349132,-1539.971091918
gdb_15108,N#CCC#CC1CO1,6.48014,0.79563,0.73933,2.5946,67.74,-0.2733,-0.0016,0.2717,1436.0782,0.094285,-361.413852,-361.405815,-361.404871,-361.448346,26.923,-1370.112563235,-1376.6242241281,-1383.735783625,-1284.74937642
gdb_129292,N=C1ON=CC=C1C#C,3.21222,1.48542,1.01572,3.136,80.3,-0.2402,-0.0927,0.1475,1071.1177,0.088706,-415.554476,-415.546985,-415.546041,-415.586683,28.065,-1405.903166559,-1412.757447366,-1419.868379354,-1316.355122223
gdb_19230,CC1C2CC2C1C#C,3.00993,1.9742,1.52424,0.8255,76.73,-0.2524,0.0488,0.3012,903.024,0.153094,-310.608085,-310.600225,-310.599281,-310.639904,30.469,-1776.590303111,-1787.6570518351,-1797.733591357,-1656.685255882
gdb_105077,CCC1(CC1)C1CC1O,3.06839,1.09576,0.92211,1.5227,85.73,-0.2429,0.0732,0.3161,1372.0563,0.204758,-388.25675,-388.246856,-388.245912,-388.291731,37.881,-2142.4242850571,-2156.6574441951,-2169.698336233,-1988.3783556651
gdb_30547,NC=[NH+]C1=COC(=N)[N-]1,4.85655,0.91918,0.77292,12.3179,96.76,-0.1326,-0.0514,0.0812,1388.5941,0.112569,-450.101956,-450.093352,-450.092408,-450.135292,31.855,-1451.558211363,-1459.489925123,-1467.786849121,-1348.731449078
gdb_98105,C1CC1C(=O)C(=O)CO,4.27223,0.87287,0.77165,1.4327,71.52,-0.2389,-0.081,0.158,1463.7235,0.133278,-458.968648,-458.959112,-458.958168,-459.004167,33.275,-1689.313841355,-1698.439077233,-1707.921993241,-1575.206349777
gdb_31287,CCc1cc[nH]c1C#C,1.92855,1.65379,0.94583,1.495,90.49,-0.197,0.0034,0.2004,1251.3992,0.14756,-364.830966,-364.821909,-364.820965,-364.865664,33.804,-1863.997914248,-1874.3135346991,-1884.389446712,-1743.149720992
gdb_109306,CCC1=CCCC1(C)C,2.08756,1.39785,1.10172,0.1498,94.65,-0.224,0.0308,0.2548,1304.289,0.22851,-352.386676,-352.376464,-352.37552,-352.421348,39.284,-2360.2872522401,-2376.0985965131,-2390.325480561,-2192.9324844671
gdb_21638,c1c2n(nc1N)CC2,6.42444,1.63147,1.33091,2.4251,69.68,-0.193,0.0365,0.2295,893.9267,0.121952,-358.826357,-358.819618,-358.818673,-358.857331,25.548,-1467.745433527,-1476.848079081,-1485.145003079,-1366.442263094
gdb_131762,c1nc(=O)c(no1)CO,2.77359,1.53123,0.9926,1.382,62.72,-0.2641,-0.0753,0.1888,1085.2381,0.088421,-489.863346,-489.855533,-489.854589,-489.896359,27.619,-1326.370165863,-1333.021133754,-1340.132065742,-1236.815846437
gdb_30724,CCc1c(c(c[nH]1)N)N,2.96745,1.18071,0.89963,1.8172,84.35,-0.1653,0.0541,0.2194,1336.6074,0.171871,-399.358957,-399.348779,-399.347834,-399.394478,37.305,-1897.423436151,-1908.811469483,-1920.072745997,-1763.104507192
gdb_129963,NC1=NC(=[NH2+])[N-]N=C1O,3.23971,1.48229,1.01788,3.3059,70.29,-0.2068,-0.0314,0.1755,1079.1116,0.102779,-466.228264,-466.220347,-466.219403,-466.260204,30.714,-1382.213446791,-1389.687078981,-1397.391006974,-1284.888055909
gdb_23908,CCOCC(F)(F)F,4.58853,0.9657,0.94425,2.8113,51.84,-0.2742,0.0743,0.3485,1239.3326,0.113487,-531.303127,-531.294457,-531.293513,-531.337752,29.387,-1376.3525127311,-1384.242810897,-1392.540362404,-1277.5022749791
gdb_33764,N#CC12CN(C1)C21CC1,2.51758,1.60429,1.26048,2.3664,77.94,-0.2622,0.0112,0.2734,1038.5969,0.136863,-380.784685,-380.777195,-380.77625,-380.816566,29.454,-1686.351998875,-1696.761745676,-1706.244034175,-1570.113486733
gdb_61154,OC(CC#N)C(=O)C#N,2.79003,1.04425,0.79307,2.5043,65.1,-0.3154,-0.1242,0.1911,1316.5726,0.086829,-452.765906,-452.756779,-452.755835,-452.800944,30.838,-1401.901541666,-1407.7285902401,-1414.8395222281,-1313.873951637
gdb_32715,COC=Nc1cnc[nH]1,6.9407,0.73432,0.67184,3.3784,81.75,-0.1989,-0.0158,0.1831,1614.5217,0.125147,-434.09659,-434.087965,-434.087021,-434.131338,29.854,-1596.795169413,-1605.602885737,-1614.49280574,-1488.4770758691
gdb_102501,CC(C#N)C(CO)CO,2.10047,1.19009,0.83517,3.7454,75.37,-0.2655,0.0368,0.3023,1388.8781,0.169304,-440.286814,-440.276242,-440.275298,-440.322548,37.808,-1876.35231144,-1887.4931062261,-1898.755010249,-1742.271208392
gdb_31336,CCc1ccn2c1CC2,3.16378,1.2423,0.96505,1.9604,88.42,-0.1923,0.0561,0.2485,1281.4718,0.172461,-366.022046,-366.01343,-366.012485,-366.056514,31.947,-1983.559714054,-1995.9291714621,-2007.190447976,-1849.1962319561
gdb_113775,CC1(CC1)C1OC1CO,2.90361,1.03822,0.94687,1.9662,78.35,-0.2624,0.0759,0.3383,1350.6914,0.180803,-424.184926,-424.175237,-424.174293,-424.220169,36.116,-1961.0208457921,-1973.604911278,-1985.459811306,-1820.2542618581
gdb_77193,CC1C(CC1C#N)C#N,3.34616,1.05022,0.89605,2.1447,77.68,-0.3179,-0.0015,0.3163,1278.5796,0.136342,-380.897542,-380.888757,-380.887812,-380.931431,31.765,-1757.170782088,-1766.7679047341,-1776.250193233,-1642.1923080181
gdb_96605,CN=C(C#C)N(C)C=O,2.55442,1.23092,0.83928,3.3429,83.37,-0.2475,-0.0442,0.2033,1333.8445,0.13314,-417.999146,-417.989087,-417.988143,-418.034434,35.04,-1684.252353761,-1693.049402432,-1702.53231844,-1569.89574111
gdb_113985,COC1CC1OCC#C,3.28136,0.93225,0.84888,1.5865,77.98,-0.2344,0.0293,0.2637,1427.3214,0.155664,-422.938571,-422.928651,-422.927707,-422.974307,35.516,-1806.7734860111,-1817.43549143,-1828.104399448,-1679.687225786
gdb_118595,CN=C(COC)NC=O,1.73006,1.29119,0.74979,2.647,78.92,-0.2487,-0.0223,0.2264,1506.768,0.156631,-456.349785,-456.339295,-456.33835,-456.386244,35.675,-1767.263009335,-1777.5660796061,-1788.2343601151,-1640.014224279
gdb_101087,CCC(O)C1(CC1)C=O,2.21878,1.24773,1.04529,3.1277,79.75,-0.257,-0.0294,0.2275,1288.4947,0.180572,-424.233022,-424.223163,-424.222218,-424.267626,36.709,-1991.2015186561,-2003.678907612,-2015.533180131,-1850.033956471
gdb_131573,c1c(nno1)C#CCO,7.12722,0.63275,0.60313,4.2697,74.23,-0.2525,-0.0492,0.2032,1732.8787,0.087704,-452.679321,-452.670929,-452.669985,-452.714255,28.581,-1347.5686749011,-1353.85694259,-1360.967874578,-1259.4758239361
gdb_7148,CCOC(=O)COC,6.65945,0.83937,0.7596,2.7795,66.66,-0.2622,0.0184,0.2806,1515.3408,0.150634,-422.098045,-422.0882,-422.087255,-422.134447,32.413,-1674.0170544621,-1683.836315294,-1693.912227307,-1556.2198099641
gdb_39423,C1CC2NC2C2NC2C1,2.34727,1.88059,1.31552,2.2469,81.41,-0.2369,0.0689,0.3058,1040.5115,0.187203,-383.224858,-383.217411,-383.216467,-383.256361,30.784,-1961.879278104,-1975.8702187681,-1987.725118796,-1818.6616440161
gdb_69731,CC12OC1C1C3CN1C23,3.75762,1.62097,1.42975,0.4842,74.4,-0.2302,0.066,0.2962,954.0636,0.148996,-401.854716,-401.847963,-401.847019,-401.885474,28.005,-1742.2254002351,-1753.986173913,-1764.062085926,-1618.648797847
gdb_121285,CCCC1OCC=C1C,2.69483,0.99137,0.77699,1.5936,89.25,-0.224,0.0255,0.2495,1569.4968,0.204675,-388.311132,-388.301004,-388.30006,-388.346781,36.824,-2176.549479495,-2190.635801527,-2203.676693565,-2022.9227261151
gdb_78578,CC1C2C3C(C#N)C2N13,4.99344,1.08427,1.0259,5.4456,77.89,-0.2495,0.0216,0.2711,1182.5768,0.136469,-380.785663,-380.778152,-380.777207,-380.817652,28.908,-1686.9657026771,-1697.3622717891,-1706.844560288,-1570.7949615071
gdb_109530,OCC1C(C#C)C1C#C,1.98258,1.40803,1.12874,1.3302,80.65,-0.2471,0.0201,0.2672,1168.8744,0.133133,-384.601768,-384.592289,-384.591345,-384.636084,35.237,-1732.445044961,-1741.6073038701,-1751.090219878,-1618.0947074001
gdb_109037,CC1N2CC2C=C1CO,2.79985,1.32016,0.9967,2.265,80.85,-0.2114,0.0203,0.2317,1224.9687,0.170896,-403.122649,-403.113799,-403.112855,-403.156121,33.587,-1910.0131492181,-1922.235142011,-1933.497046034,-1774.768644484
gdb_60444,C[NH+](C)CCCC([O-])=O,2.65983,0.99629,0.86862,6.3626,79.59,-0.2358,0.0353,0.2712,1440.444,0.193459,-441.517325,-441.50721,-441.506266,-441.552867,36.729,-2020.6574186251,-2033.8620905121,-2046.309986545,-1873.0848720771
gdb_10035,CN=C(CC#N)OC,2.8563,1.48072,1.11226,3.5126,67.93,-0.2636,0.0022,0.2658,1088.4273,0.128857,-379.933924,-379.92476,-379.923816,-379.968863,30.842,-1547.173012711,-1555.6425016841,-1564.533049196,-1441.724517824
gdb_108562,OCC12CCC3CC1N23,3.14659,1.48282,1.26334,2.2697,77.14,-0.2378,0.082,0.3199,1060.5651,0.173679,-403.120056,-403.112445,-403.1115,-403.152059,30.587,-1908.386018381,-1921.385494825,-1932.646771339,-1772.2197029261
gdb_77212,OC1C(NC1C#N)C#N,3.82625,1.03935,0.89702,2.564,67.84,-0.2776,-0.0219,0.2557,1222.3524,0.10079,-432.851113,-432.842519,-432.841575,-432.88506,30.135,-1443.098762534,-1450.148826149,-1457.852754142,-1347.648996053
gdb_51915,C(C=O)N=COCC#N,3.5833,0.62647,0.55378,4.7572,71.54,-0.2545,-0.031,0.2234,1872.3826,0.109253,-453.942466,-453.932815,-453.931871,-453.979576,31.584,-1512.3519107921,-1519.627250138,-1527.924174136,-1412.253557639
gdb_77523,CC1C2(C)CC1(C)CC2,2.24284,1.6741,1.22524,0.1153,92.42,-0.2692,0.0818,0.351,1181.3038,0.229374,-352.368798,-352.359454,-352.358509,-352.401651,37.965,-2349.0686463381,-2365.4246684231,-2379.650924962,-2180.5724396941
gdb_129486,c1c(nnn1C(=O)N)N,4.67381,1.11219,0.89936,1.0664,66.93,-0.2202,-0.0364,0.1838,1201.6251,0.102472,-466.222375,-466.214201,-466.213257,-466.25533,29.908,-1378.51804629,-1385.830408667,-1393.53433666,-1281.829577043
gdb_79132,CC1C2C3CC(C)=C1C23,2.20415,2.09782,1.33945,0.7012,90.28,-0.1937,-0.0222,0.1715,1041.9846,0.182219,-349.865347,-349.857275,-349.856331,-349.897237,32.921,-2033.833852607,-2047.4338551641,-2059.288755192,-1891.4752783401
gdb_38019,C1C2C=C3CC=CC3C12,3.46948,1.61381,1.29531,0.2016,85.38,-0.2179,0.022,0.2399,1010.833,0.162577,-348.755056,-348.748371,-348.747426,-348.785813,28.312,-1964.9678774021,-1977.6611294541,-1988.329409963,-1835.2692972101
gdb_129670,NC1=C(N=NO1)C1CN1,3.19034,1.30185,0.99093,3.8218,70.23,-0.2196,-0.0244,0.1952,1147.2063,0.113242,-450.076277,-450.068247,-450.067303,-450.110158,29.449,-1435.444407752,-1443.736311678,-1452.033235676,-1332.959637872
gdb_93079,CN1CC=CCC(=O)C1,2.26042,1.57162,1.01334,3.0096,81.57,-0.2173,-0.016,0.2014,1204.3624,0.171367,-403.150867,-403.142131,-403.141187,-403.184529,32.919,-1927.72019818,-1940.0137269991,-1951.275631022,-1792.594920156
gdb_11800,CC1C(=O)CC11CN1,3.45746,1.75022,1.32593,2.4809,68.72,-0.2382,-0.0236,0.2146,940.8477,0.141082,-363.843376,-363.835499,-363.834555,-363.87576,29.386,-1638.957499123,-1649.123772432,-1658.607315949,-1525.528344774
gdb_33724,N#CC12CC(C1)(O2)C#N,6.24379,0.96164,0.96095,2.8674,70.19,-0.2936,-0.0452,0.2483,1170.6301,0.088896,-415.551869,-415.54448,-415.543536,-415.583884,27.453,-1404.2672505961,-1411.1855373211,-1418.296469309,-1314.598724532
gdb_55607,C(=N)NC(=O)NC(=O)N,2.67343,1.19692,0.82979,6.5359,66.7,-0.2489,-0.0223,0.2266,1294.7313,0.113647,-487.346367,-487.337394,-487.33645,-487.381016,31.875,-1468.252460799,-1475.951996229,-1484.248920227,-1365.993594159
gdb_41673,C1OCC2C=CC3C1C23,2.79632,1.95229,1.55947,1.2768,78.1,-0.2298,0.0134,0.2432,915.2769,0.163329,-385.882584,-385.876015,-385.875071,-385.913236,27.684,-1908.3169923911,-1921.082407978,-1931.751315996,-1778.2965000821
gdb_5967,CCCC(C)(O)C#N,3.35733,1.1567,1.05486,3.4555,72.16,-0.297,0.0194,0.3164,1213.5754,0.16292,-365.085162,-365.075395,-365.074451,-365.119522,35.076,-1790.3377702831,-1801.0951570701,-1811.764692597,-1664.7776119461
gdb_66508,CC12C3C1C1=CCN2C31,2.94684,2.03483,1.7341,1.1962,82.22,-0.1956,-0.0388,0.1568,869.4944,0.147611,-364.668457,-364.661455,-364.66051,-364.699235,29.106,-1762.022054167,-1773.6272056131,-1783.702490117,-1638.7140256311
gdb_118220,CCCC(C)CC(C)C,3.26153,0.59875,0.58016,0.0981,100.47,-0.2907,0.0797,0.3704,2180.5016,0.272782,-354.781176,-354.768717,-354.767773,-354.8198,45.289,-2607.1543129121,-2625.1098554381,-2641.708723506,-2415.537537163
gdb_66051,OC1(CNC1C#N)C#N,2.51824,1.33866,1.12513,4.6334,67.16,-0.2736,-0.0233,0.2503,1090.6868,0.100311,-432.848139,-432.839562,-432.838618,-432.881621,30.548,-1441.232550768,-1448.293282036,-1455.997210029,-1345.490992602
gdb_84543,CC1C=CC2C1OC2=N,3.73137,1.3187,1.10956,2.8463,78.61,-0.253,0.0042,0.2571,1121.1863,0.149094,-401.96487,-401.957217,-401.956272,-401.99703,29.81,-1811.3480266211,-1822.5440421991,-1832.619326703,-1688.6511918511
gdb_8791,C(C(=O)C(=O)C#N)O,4.64771,1.28395,1.01232,4.7037,53.84,-0.2843,-0.1361,0.1482,1038.8558,0.068751,-434.542157,-434.533789,-434.532845,-434.575914,27.313,-1177.616019868,-1182.141614776,-1188.0671822631,-1104.649273348
gdb_121741,CCCNC(=O)OCC,5.34742,0.58546,0.56567,2.3015,81.36,-0.2452,0.0658,0.311,2088.1706,0.192396,-441.542913,-441.531636,-441.530692,-441.581713,38.497,-2036.714118917,-2049.189625346,-2061.637521379,-1891.185996691
gdb_124665,CC(C=O)C1=CON=C1,3.16159,1.11691,0.8962,3.2584,71.0,-0.2552,-0.0401,0.215,1256.7967,0.123331,-437.886799,-437.878354,-437.87741,-437.921477,29.709,-1626.0245386331,-1634.945834086,-1643.835754089,-1518.022709625
gdb_58210,CC(O)C(N)C(O)C#N,2.01462,1.33761,1.07935,4.2184,71.36,-0.2511,0.0165,0.2676,1220.7982,0.158185,-456.343482,-456.333323,-456.332379,-456.378499,37.334,-1763.307820108,-1773.8185958581,-1784.4875038761,-1635.154167074
gdb_109134,CNC1=NCC(=O)CO1,4.44095,1.03747,0.86699,3.348,71.51,-0.2222,-0.023,0.1992,1303.9802,0.135638,-455.173972,-455.164883,-455.163938,-455.208906,31.81,-1657.281389432,-1666.686494324,-1676.168782823,-1542.446614923
gdb_17029,OC1C2CC1C2C#N,4.21815,1.6204,1.3619,3.3444,65.98,-0.2785,0.0236,0.3021,893.9395,0.120043,-362.620836,-362.614028,-362.613084,-362.651712,26.213,-1499.6542661771,-1508.7142411191,-1517.011792626,-1398.649790028
gdb_106268,COC12CC(C)(C1)C2=O,3.01719,1.30585,1.10963,2.3109,76.63,-0.2235,0.0106,0.2341,1173.854,0.157365,-422.992653,-422.983446,-422.982502,-423.0267,33.706,-1840.7104277491,-1851.8198470851,-1862.488755103,-1712.5643048231
gdb_68538,OC12CC(C=C1)C1OC21,2.62971,2.00754,1.70667,2.3492,70.11,-0.2422,0.0099,0.2521,865.3652,0.137099,-421.790111,-421.78347,-421.782526,-421.82051,28.454,-1713.9561197851,-1724.8986217271,-1734.381537735,-1596.8918057991
gdb_58207,CC(O)C(C)C(O)C#C,2.69577,1.08018,0.81709,2.3968,81.15,-0.2498,0.0201,0.2699,1424.8177,0.179092,-424.191454,-424.180749,-424.179805,-424.22693,39.99,-1965.1172245441,-1977.063740886,-1988.918640914,-1824.496850207
gdb_82900,CC1C2CC3OC2CC13,3.00871,1.80198,1.54926,1.568,80.02,-0.2397,0.0921,0.3317,957.0972,0.187292,-387.08517,-387.078557,-387.077613,-387.115759,28.844,-2035.0989107511,-2049.6138214301,-2061.468721458,-1891.6679236031
gdb_119913,COCC1C(C)C1(C)C,2.62587,0.90862,0.83915,0.9565,91.03,-0.2467,0.0797,0.3265,1589.7515,0.226017,-389.476099,-389.464634,-389.46369,-389.512854,41.404,-2279.725136784,-2294.749584771,-2308.976468819,-2113.421446586
gdb_126533,CCCc1cnnn1C,3.26033,1.00897,0.8251,4.9766,81.82,-0.2435,0.0074,0.2509,1438.0793,0.171468,-399.342361,-399.332918,-399.331973,-399.377689,33.396,-1887.009296787,-1898.8585492341,-1910.119825748,-1752.569258591
gdb_91652,CC1CC2OC1C2(C)O,2.51807,1.64124,1.34834,1.8318,77.69,-0.2425,0.0679,0.3105,1066.5244,0.182081,-424.21304,-424.204289,-424.203344,-424.245551,34.841,-1978.662633818,-1991.8353027461,-2003.6895752651,-1836.181695296
gdb_133236,CN1N=CC(=N)C(F)=N1,3.12588,1.4631,1.00313,3.0461,73.95,-0.2228,-0.05,0.1728,1096.7047,0.101161,-474.129514,-474.121722,-474.120778,-474.162672,28.019,-1372.291274483,-1379.843972807,-1387.5479008,-1276.125520233
gdb_32325,CCc1coc(=O)n1C,2.97144,1.29605,0.97706,5.0773,74.22,-0.2072,0.0264,0.2336,1220.5119,0.147446,-439.148743,-439.139649,-439.138705,-439.183014,32.554,-1790.0541362151,-1800.3452838151,-1810.4211958281,-1668.425949272
gdb_20360,c1c(nno1)C2CC2,6.076,1.41066,1.23717,3.8487,63.07,-0.2591,-0.0363,0.2228,945.2922,0.107721,-378.684759,-378.678112,-378.677168,-378.716803,24.304,-1391.16235264,-1399.4341762781,-1407.13873178,-1297.2681809701
gdb_63888,CC1(C)CC2CC1C=C2,2.65426,1.65523,1.48278,0.1516,88.4,-0.2305,0.0225,0.253,1044.6448,0.208108,-351.172726,-351.164742,-351.163798,-351.204282,33.962,-2226.3743216041,-2241.8066504411,-2254.847542479,-2070.435197559
gdb_40568,C1OC1C1=CCOCC1,3.99407,1.03108,0.89204,2.195,79.29,-0.2383,0.0077,0.246,1312.9437,0.160236,-423.006903,-422.998837,-422.997893,-423.039999,30.565,-1849.6524309991,-1861.4778381041,-1872.146746122,-1720.9095470141
gdb_61982,CC(CCC(N)=O)C#C,3.56152,0.70762,0.60773,3.905,82.22,-0.2474,0.0293,0.2766,1796.7059,0.167957,-403.157781,-403.146761,-403.145817,-403.195468,38.821,-1932.058795406,-1942.9190936691,-1954.180997692,-1799.4592411071
gdb_5693,c1c[nH]c2c1CCN2,4.68054,2.03936,1.45986,1.5286,71.09,-0.17,0.0552,0.2252,835.0856,0.134989,-342.808753,-342.802358,-342.801414,-342.839049,25.394,-1605.302936435,-1615.5106253381,-1624.40117285,-1497.196940933
gdb_126017,CC1CNC2=NC=NN12,3.07976,1.73803,1.24294,4.1946,72.83,-0.2155,0.0312,0.2467,998.8234,0.140393,-414.216805,-414.20955,-414.208605,-414.248644,27.735,-1659.960225353,-1670.516181751,-1679.99847025,-1543.079143995
gdb_59151,CC(O)C1C2C3OC3C12,3.12603,1.3007,1.17438,1.1843,73.95,-0.2324,0.0546,0.2871,1119.5413,0.157642,-422.932864,-422.924441,-422.923497,-422.965881,32.875,-1803.1922921481,-1814.79367854,-1825.462586558,-1674.3998349521
gdb_83549,OC1C2COC1C21CC1,3.23057,1.4819,1.29876,1.6978,74.91,-0.2399,0.077,0.317,1032.6054,0.160788,-422.981454,-422.974064,-422.97312,-423.012889,30.377,-1833.682954458,-1845.932557647,-1856.601465665,-1703.897778024
gdb_26474,CC1(CC1)c2cnco2,3.58991,1.29941,1.03867,2.2537,78.58,-0.224,0.0065,0.2305,1158.2616,0.148665,-401.974547,-401.966582,-401.965638,-402.007278,30.445,-1817.420431214,-1828.4206639841,-1838.496575997,-1695.0819040831
gdb_126104,CCC#Cc1c[nH]nc1,6.63524,0.64865,0.59523,2.2901,88.58,-0.2142,0.0082,0.2224,1837.9887,0.137535,-380.875972,-380.867232,-380.866288,-380.911104,31.156,-1743.6354129581,-1753.2607735091,-1762.743689517,-1629.4369325751
gdb_107085,COC12CC1C(C2)C#N,3.78848,1.00628,0.919,4.9397,77.42,-0.2642,0.0303,0.2945,1305.2011,0.147009,-401.920627,-401.911956,-401.911012,-401.954346,31.989,-1783.5851459341,-1794.14235735,-1804.218269363,-1661.8665976951
gdb_86576,CC1CN(C1C)C(N)=O,2.95602,1.17483,0.92341,3.8185,80.22,-0.2282,0.0608,0.289,1320.7183,0.182279,-420.443547,-420.433523,-420.432579,-420.478945,36.635,-1962.4327410421,-1974.805963504,-1986.660863532,-1821.4032308371
gdb_128536,COc1c(c(n[nH]1)O)O,3.10687,1.35475,0.95915,1.0948,64.23,-0.1961,0.0434,0.2395,1154.4759,0.111559,-491.07755,-491.068078,-491.067133,-491.11244,32.778,-1460.4424837851,-1467.8295197331,-1476.1258162221,-1358.69503698
gdb_112624,COC1(C)CC(CO)C1,3.53528,0.83901,0.79797,1.7171,82.75,-0.2419,0.0761,0.3179,1560.0944,0.203417,-425.405576,-425.395091,-425.394146,-425.441058,38.76,-2099.1380867281,-2112.9997605381,-2126.040025067,-1945.1505156731
gdb_101633,CCC(C)NC(C)C#N,2.00196,0.99038,0.89207,4.244,86.69,-0.2402,0.0318,0.272,1527.462,0.203936,-384.487031,-384.475869,-384.474925,-384.523969,40.128,-2126.052575247,-2139.4894254641,-2152.530317502,-1972.8744908021
gdb_37198,C1CC23CCC12C1NC31,2.62792,1.98994,1.6997,1.4575,81.14,-0.2108,0.076,0.2869,917.6488,0.173053,-365.911162,-365.904175,-365.903231,-365.941978,29.805,-1913.9790060981,-1927.3706756671,-1938.63257969,-1777.3238611321
gdb_73236,NC12COC1COC2=N,2.28539,1.93385,1.42178,1.2925,68.74,-0.2462,0.0134,0.2596,960.6793,0.137954,-455.134959,-455.127273,-455.126329,-455.16711,29.615,-1632.800380815,-1643.085880834,-1652.568796842,-1516.219248759
gdb_62368,OC1(C#N)C2CC1C2=O,2.44523,1.83022,1.20744,4.6243,66.6,-0.2626,-0.026,0.2365,978.3431,0.100111,-436.648709,-436.641131,-436.640187,-436.680659,28.907,-1476.963540737,-1484.651781005,-1492.355708998,-1380.620828949
gdb_82364,CC1C2NC2CN1C=O,2.72235,1.47133,1.07079,5.0963,76.57,-0.2344,0.0304,0.2647,1138.5638,0.16099,-419.218338,-419.210078,-419.209134,-419.25158,31.193,-1821.4546865751,-1833.1577294251,-1843.826637443,-1692.443228738
gdb_7029,C(C=O)C(=O)NC=N,5.6282,0.91485,0.83597,1.8656,64.3,-0.26,-0.0411,0.2188,1301.5815,0.105948,-415.902127,-415.893755,-415.892811,-415.936445,28.174,-1390.886876189,-1398.075619293,-1405.780174795,-1298.163636313
gdb_122392,CCCCC1CC(=N)O1,4.82476,0.62278,0.58572,2.8958,85.31,-0.2587,0.0311,0.2898,1965.0425,0.193526,-404.364253,-404.354356,-404.353412,-404.400259,35.834,-2061.2792137401,-2074.6213100981,-2087.069206131,-1914.2538550401
gdb_119422,CCOC12CC1(C)CC2,3.0139,1.0275,0.90418,0.689,87.64,-0.2371,0.0958,0.333,1445.1806,0.204075,-388.265586,-388.255632,-388.254688,-388.300699,37.164,-2147.968954581,-2162.164463179,-2175.205355217,-1994.005856377
gdb_18082,CCOC1C2COC12,3.81725,1.6449,1.41437,1.3962,67.86,-0.2268,0.0697,0.2965,946.6994,0.153052,-384.878059,-384.870131,-384.869187,-384.911695,28.888,-1672.6497123511,-1683.672535445,-1693.749074967,-1553.372801631
gdb_87529,OC1CC11C2CC1OC2,3.3625,1.34134,1.24481,1.2333,75.23,-0.2316,0.0656,0.2972,1068.6287,0.159665,-422.970931,-422.963023,-422.962079,-423.003327,31.007,-1827.0796772511,-1839.0042307781,-1849.673138796,-1697.8975369661
gdb_117023,CCOC(=N)C(=O)C#N,4.28608,0.86685,0.72757,3.1708,70.1,-0.2921,-0.1187,0.1733,1487.8537,0.110352,-453.962496,-453.953006,-453.952062,-453.997984,32.141,-1524.920916062,-1532.2972843571,-1540.5942083551,-1423.804743311
gdb_101790,CCC(O)COC(C)=N,3.16198,0.74988,0.64118,2.2061,80.81,-0.263,0.0316,0.2945,1806.6316,0.191423,-441.500797,-441.489604,-441.48866,-441.53826,39.324,-2010.2859498731,-2022.814167058,-2035.262063091,-1863.918848114
gdb_110472,CCC1C2C3C4C3C2C14,3.95589,1.27545,1.25843,0.0699,84.43,-0.2359,0.0861,0.322,1116.2516,0.184144,-349.885229,-349.877825,-349.876881,-349.917166,30.389,-2046.309986545,-2060.329165114,-2072.184065142,-1903.9809052011
gdb_28802,c1c2n(c(n1)O)CCC2,3.18295,1.61232,1.09963,2.8359,74.33,-0.1921,0.0557,0.2478,1063.0186,0.140089,-418.062389,-418.055172,-418.054228,-418.094007,28.119,-1723.937905448,-1734.5183346971,-1744.001250705,-1607.278334767
gdb_126127,CCC(=O)c1ccon1,4.53465,0.99643,0.82513,1.3405,71.95,-0.2617,-0.0613,0.2005,1348.3841,0.123523,-437.903955,-437.895515,-437.894571,-437.938205,29.783,-1636.790083037,-1645.714516035,-1654.604436038,-1528.519680177
gdb_65714,CC1(CC2CC12)OC=N,3.65987,1.07733,0.99382,3.3814,81.34,-0.2525,0.0249,0.2775,1270.3399,0.170134,-403.117267,-403.108504,-403.10756,-403.15062,33.696,-1906.6358957801,-1918.9124818561,-1930.174385879,-1771.3167174751
gdb_101167,CCC(O)C1C(C)C1C,2.33687,1.04618,0.85988,1.4589,89.34,-0.2519,0.0729,0.3248,1518.3647,0.22666,-389.486221,-389.474782,-389.473838,-389.522889,41.705,-2286.0767828821,-2301.117546103,-2315.344430151,-2119.718499401
gdb_113316,CCC1NC1(CC)C#C,2.47371,1.03624,0.83311,0.9801,90.54,-0.2352,0.0391,0.2744,1504.3363,0.191821,-367.166645,-367.155999,-367.155055,-367.202464,39.122,-2073.954268031,-2086.8269876571,-2099.27488369,-1927.06758882
gdb_125765,Cc1c(c(on1)N)CO,2.20571,1.60463,0.96995,2.6546,72.15,-0.2102,0.0168,0.227,1186.3147,0.135995,-455.147022,-455.138054,-455.13711,-455.1806,33.139,-1640.370021882,-1649.851055363,-1659.333971371,-1524.684345169
gdb_125439,Cc1[nH]nc(n1)CC=O,4.49131,0.87464,0.78469,5.2537,72.11,-0.2414,-0.019,0.2223,1430.5766,0.124046,-434.114334,-434.105404,-434.10446,-434.150801,30.21,-1607.929689109,-1616.5460151881,-1625.435935191,-1500.690283536
gdb_105740,COC1(OCC=C1)C=O,2.68725,1.43587,1.21517,3.0321,70.89,-0.2425,-0.043,0.1995,1082.001,0.133441,-458.959679,-458.950776,-458.949831,-458.993764,31.691,-1683.6857131341,-1693.2081622091,-1702.690450708,-1568.67837365
gdb_119459,CC1CC2(CCO)OC12,4.92166,0.78027,0.75412,1.236,79.25,-0.2461,0.0767,0.3228,1583.9056,0.180803,-424.190239,-424.180574,-424.17963,-424.225168,35.6,-1964.3548011091,-1976.9539268111,-1988.808826839,-1823.3911793491
gdb_131341,OC1=NNC(=C1)C1CO1,5.88412,0.9495,0.86354,1.9004,68.78,-0.2213,0.0108,0.2322,1278.0429,0.114158,-453.941341,-453.933734,-453.93279,-453.973821,28.521,-1511.645963167,-1520.2039309091,-1528.500854907,-1408.642243344
gdb_26536,Cc1c(=O)ccoc1N,2.32425,1.86057,1.0409,5.0966,75.51,-0.217,-0.0193,0.1977,1089.5905,0.124966,-437.944917,-437.936641,-437.935697,-437.977579,31.256,-1662.494106695,-1671.521451169,-1680.411371172,-1553.227219543
gdb_116812,CCN=COCCC#C,4.35301,0.56255,0.52348,2.3737,86.7,-0.2477,0.0235,0.2712,2117.1414,0.16778,-403.109536,-403.098944,-403.098,-403.146741,37.151,-1901.784623701,-1912.913495816,-1924.175399839,-1768.882610064
gdb_59316,CC(O)C1CC(=O)N1C,2.70345,1.22649,1.0405,5.1908,77.08,-0.2347,0.0458,0.2805,1237.785,0.169187,-440.30939,-440.299346,-440.298401,-440.344849,35.934,-1890.5189546241,-1901.991074162,-1913.252350676,-1756.265286601
gdb_52345,N=COCCC#CC#N,12.51297,0.43356,0.42125,3.0677,83.51,-0.2808,-0.0489,0.2319,2370.2895,0.11127,-416.788769,-416.779091,-416.778147,-416.825715,31.682,-1552.581512782,-1559.840536894,-1568.137460892,-1452.636271825
gdb_131406,OC1=NOC(=C1)C1CO1,6.05781,0.95408,0.87141,2.4019,66.0,-0.2534,-0.0215,0.2318,1259.3682,0.101042,-473.79064,-473.78322,-473.782276,-473.823292,27.326,-1429.350667853,-1437.137427034,-1444.841355027,-1333.192443711
gdb_16419,CC1COC2CC1C2,3.35498,2.06127,1.67096,1.4229,73.72,-0.2342,0.0844,0.3185,870.5039,0.179635,-348.995512,-348.988533,-348.987589,-349.026199,28.549,-1882.6857597771,-1896.0818219091,-1907.344353441,-1748.4433869161
gdb_72774,OC12CCC1=CC1OC21,2.7808,1.77128,1.48951,1.7146,73.34,-0.2472,-0.0111,0.2361,933.369,0.136401,-421.777712,-421.770511,-421.769567,-421.808907,29.26,-1706.1756356941,-1716.7667325961,-1726.249648604,-1589.6108188721
gdb_88200,CC1NC11CCCOC1,3.33201,1.17843,1.01395,1.4661,82.67,-0.2391,0.078,0.3171,1267.9532,0.196108,-404.338195,-404.329588,-404.328644,-404.37115,33.786,-2044.927584218,-2059.0791671861,-2071.527063219,-1895.987695559
gdb_132595,c1cc(c(cc1F)N)O,3.15773,1.29686,0.92008,2.4614,72.98,-0.1933,0.006,0.1993,1159.8006,0.113089,-461.977432,-461.969651,-461.968707,-462.009276,30.81,-1586.3377319281,-1594.7871406131,-1603.084064611,-1483.330247051
gdb_61852,CC(OC=O)C1CCO1,2.50495,1.1558,0.92004,3.7837,72.96,-0.255,0.0048,0.2598,1313.0316,0.157517,-460.167734,-460.158284,-460.157339,-460.203398,32.941,-1813.8994782151,-1824.855785355,-1835.524065864,-1686.51201367
gdb_67268,OC12C3CC1N1C3CC21,2.69989,2.19533,1.74289,0.9631,73.84,-0.2222,0.0728,0.295,852.9538,0.15049,-401.88101,-401.874722,-401.873777,-401.911142,27.249,-1758.7251218811,-1770.777687244,-1780.852971748,-1634.755698859
gdb_102402,CCC(CO)(OC)C=O,1.85683,1.4458,1.11672,2.7972,74.85,-0.2481,-0.042,0.2061,1232.7566,0.178734,-461.35557,-461.34477,-461.343825,-461.391174,38.671,-1931.4256388251,-1943.311914303,-1955.166186822,-1790.629561968
gdb_2877,N#CC1CC=CC1,6.67654,1.91669,1.58965,4.0748,62.51,-0.2595,0.0069,0.2663,752.3547,0.115459,-287.470402,-287.464209,-287.463265,-287.500616,22.819,-1445.779480982,-1454.336821215,-1462.042004226,-1353.742735952
gdb_50783,O=CCC#CCC1CO1,5.43509,0.52084,0.50074,3.5553,79.24,-0.2486,-0.0279,0.2207,2127.1676,0.132681,-421.78007,-421.77027,-421.769326,-421.818373,32.816,-1707.6553019161,-1716.615502927,-1726.098418935,-1595.550819066
gdb_17563,OC12CC1CC21CN1,3.24606,2.12819,1.65691,0.8393,68.33,-0.2306,0.0588,0.2893,830.9355,0.142681,-363.797132,-363.790001,-363.789057,-363.828016,28.425,-1609.938972927,-1620.5733679501,-1630.056911467,-1495.568555078
gdb_121405,COCC1CCCCC1,3.76805,0.81711,0.70973,0.8976,90.1,-0.2497,0.0891,0.3388,1694.0592,0.230644,-389.510371,-389.500726,-389.499782,-389.545062,36.58,-2301.2311252321,-2317.3976395991,-2331.624523647,-2133.632256458
gdb_38195,C1C2CC34CC(O3)C14O2,3.29584,1.86448,1.8434,0.9251,71.51,-0.2312,0.0648,0.2961,833.2052,0.13719,-421.691371,-421.685289,-421.684345,-421.721303,26.561,-1651.9958811251,-1663.2891605981,-1672.7720766061,-1534.638520436
gdb_108945,CC1C2CC(CO)=CC12,3.13185,1.07335,1.03074,1.501,84.51,-0.2134,0.0288,0.2422,1291.1993,0.182661,-387.086026,-387.076959,-387.076014,-387.119873,34.412,-2035.6360584551,-2048.6110620481,-2060.465334567,-1894.2494956291
gdb_57915,CC(O)C(=O)N1CCC1,3.16463,1.07239,0.89069,4.6929,77.24,-0.2456,0.0184,0.264,1354.5744,0.170355,-440.303608,-440.293969,-440.293025,-440.338846,34.445,-1886.8906975861,-1898.6169582691,-1909.878862292,-1752.4983500741
gdb_103985,CC12CN1CC2(O)CO,2.69699,1.33862,1.20659,2.686,74.75,-0.2277,0.0553,0.2829,1134.8414,0.169608,-440.236306,-440.227039,-440.226095,-440.269758,35.584,-1844.6580868681,-1856.617780899,-1867.879684922,-1709.1450082821
gdb_124176,CC#Cc1c(con1)N,3.55937,0.99047,0.77932,4.1991,80.89,-0.2152,-0.0244,0.1908,1413.863,0.112221,-416.774738,-416.765858,-416.764914,-416.809702,31.282,-1543.7769340031,-1551.536710297,-1559.833634295,-1442.5879702081
gdb_127157,CN(C)Cc1cnon1,4.32325,0.89937,0.88667,3.9347,74.21,-0.2325,-0.0417,0.1909,1374.521,0.147208,-435.210845,-435.20214,-435.201196,-435.245065,31.297,-1668.148590294,-1678.683211386,-1688.759123399,-1546.128210226
gdb_49734,O=CC1C2CCOCC12,2.66128,1.27717,1.23904,4.1329,76.04,-0.2349,-0.0175,0.2174,1122.8882,0.161113,-423.025601,-423.017742,-423.016797,-423.058153,30.273,-1861.3855942811,-1873.340895749,-1884.009176258,-1732.3013454
gdb_114307,CC12C(O)C1CC2CO,2.22695,1.27638,1.12582,2.8654,78.56,-0.2376,0.068,0.3057,1229.1491,0.181414,-424.189561,-424.1799,-424.178955,-424.223641,36.49,-1963.9293500071,-1976.530985745,-1988.385258264,-1822.432973106
gdb_24872,N=C1NC(=CN=C1)C#C,3.47551,1.28641,0.93889,2.2229,87.1,-0.2094,-0.0715,0.1378,1162.3858,0.102492,-395.728388,-395.720896,-395.719952,-395.760417,28.711,-1502.763573272,-1510.505779314,-1518.209707307,-1406.366268201
gdb_82046,CC1C2NC2C11COC1,2.73313,1.45262,1.23392,2.8311,78.2,-0.2334,0.0727,0.3061,1097.902,0.171405,-403.077178,-403.068932,-403.067988,-403.110185,31.687,-1881.479687479,-1894.0806957081,-1905.342599731,-1745.94339106
gdb_33192,CCCNc1ncco1,6.38549,0.70515,0.64516,1.8865,79.51,-0.1981,0.0335,0.2316,1741.8701,0.160119,-419.243903,-419.234783,-419.233839,-419.279206,32.64,-1837.49695416,-1848.66033927,-1859.329247288,-1709.778792372
gdb_17968,C1COCCOC=N1,2.75883,2.34807,1.41369,1.4003,65.62,-0.2383,0.02,0.2583,877.4635,0.144193,-400.983067,-400.975824,-400.974879,-401.014867,26.994,-1589.939006079,-1600.502492585,-1609.985408593,-1475.887362802
gdb_132497,Cc1cc(cnc1F)F,3.12223,1.30785,0.92701,2.4198,67.48,-0.2487,-0.0362,0.2125,1137.5235,0.100119,-486.005005,-485.997505,-485.996561,-486.037341,27.832,-1507.080207683,-1514.8173936531,-1522.5213216461,-1411.1541618711
gdb_125474,Cc1nc2conc2o1,5.43361,1.32699,1.07364,2.8693,67.0,-0.2504,-0.0419,0.2085,1037.1713,0.090708,-452.74266,-452.736064,-452.73512,-452.77378,24.878,-1387.314467452,-1394.729741305,-1401.840673293,-1296.828297161
gdb_127901,CN=C1NC(=N)N=NO1,4.0036,1.20739,0.933,0.3523,74.16,-0.2534,-0.0985,0.155,1186.1374,0.099765,-466.140695,-466.132164,-466.131219,-466.175567,29.544,-1327.26311117,-1334.351452834,-1342.054753318,-1231.777576676
gdb_128978,c1c[nH]nc-2cncc12,4.02614,1.68103,1.18589,5.7491,81.73,-0.1934,-0.0672,0.1263,949.2347,0.105721,-395.756403,-395.750448,-395.749504,-395.786547,24.348,-1520.343237907,-1529.049925282,-1536.753853275,-1422.763078371
gdb_6811,CC1(C)CNC1C#N,2.96685,1.72291,1.44388,4.6068,72.08,-0.25,0.0149,0.2649,951.2765,0.153685,-343.98247,-343.97409,-343.973146,-344.014918,31.213,-1713.969297474,-1724.7084865,-1734.785026022,-1593.8427395681
gdb_133013,CN=c1ccnc(o1)F,2.84885,1.44227,0.96325,0.5329,70.51,-0.237,-0.0532,0.1838,1132.5279,0.100323,-478.003973,-477.996114,-477.99517,-478.037507,27.84,-1454.388276953,-1461.899559683,-1469.603487676,-1358.818656253
gdb_50282,O=CC1CC2NC12C=O,2.8526,1.21311,0.98868,2.9587,72.02,-0.2417,-0.0494,0.1923,1183.4694,0.123028,-437.855691,-437.847432,-437.846487,-437.889244,29.768,-1606.503988661,-1615.542000788,-1624.431293282,-1497.796212028
gdb_118585,COC(CCO)CCO,2.71648,0.69896,0.58159,1.4462,78.84,-0.2451,0.0712,0.3162,1913.213,0.202747,-462.537858,-462.526053,-462.525109,-462.576088,40.604,-2045.4703795031,-2058.503113924,-2071.544005962,-1892.9511795081
gdb_39833,C1C2C3NC3C3(CO3)C12,2.86728,1.7683,1.38689,3.0913,74.7,-0.2327,0.0597,0.2924,966.9951,0.149612,-401.886501,-401.879634,-401.878689,-401.917544,28.515,-1762.1707738,-1773.8600114521,-1783.935295956,-1638.7730114771
gdb_54758,CC(=O)C1N2CC1(C)C2,2.59353,1.39331,1.1575,3.8907,80.33,-0.2323,-0.0218,0.2105,1163.131,0.16954,-403.089769,-403.08076,-403.079816,-403.123807,33.733,-1889.380653298,-1901.50287216,-1912.764776183,-1754.491318658
gdb_25494,c1ccc(cc1)CC=O,4.09814,0.97622,0.8532,2.6404,83.42,-0.2415,-0.0297,0.2118,1333.9023,0.137151,-384.769254,-384.761309,-384.760365,-384.803747,29.123,-1837.544017335,-1847.66887505,-1857.151791058,-1723.304748867
gdb_9060,OC(CCC#N)C#N,5.19086,0.90016,0.80039,2.5292,62.89,-0.3203,-0.0074,0.3129,1312.9358,0.106337,-378.743142,-378.734626,-378.733682,-378.776918,29.143,-1427.798210587,-1434.8972199041,-1442.601775406,-1334.9908845051
gdb_129746,C(=O)Oc1c(onn1)N,3.44706,1.14835,0.88841,4.3202,60.42,-0.2413,-0.0396,0.2017,1186.1824,0.075743,-505.92964,-505.921579,-505.920635,-505.963128,28.236,-1219.366076165,-1224.972241571,-1231.4901775541,-1136.487197481
gdb_98774,COC(=O)C1OC2CC12,4.12329,1.04326,1.0352,2.8338,68.78,-0.2442,0.0016,0.2459,1224.6266,0.134755,-458.940164,-458.931654,-458.93071,-458.974309,30.468,-1671.439874999,-1681.208935111,-1690.691851119,-1556.470186055
gdb_99967,CCC(C)(O)C(C)(C)O,2.23126,1.1963,1.1437,0.0877,84.19,-0.2432,0.0602,0.3034,1312.8772,0.224655,-426.636858,-426.62511,-426.624166,-426.672488,45.01,-2243.9270033521,-2258.773238783,-2273.000122831,-2076.661341857
gdb_87411,CC1CC11C2C3CN1C23,3.38554,1.41717,1.34081,1.5999,82.65,-0.2207,0.0912,0.3118,1060.3154,0.171511,-365.91928,-365.911651,-365.910707,-365.951066,31.008,-1919.0731241601,-1932.0619329511,-1943.323836974,-1783.0266629241
gdb_93291,CC1COC(=O)C11CN1,2.09118,1.87953,1.27391,5.4712,71.42,-0.254,0.0026,0.2565,1044.4205,0.148652,-439.102817,-439.094651,-439.093707,-439.135635,30.836,-1761.2351578811,-1772.108633833,-1782.184545846,-1638.695200361
gdb_61962,CC(CCC#N)NC=O,2.30223,0.92828,0.7133,5.4981,77.56,-0.2659,0.0144,0.2803,1564.1563,0.158162,-419.258685,-419.248434,-419.24749,-419.295434,35.441,-1846.7727921981,-1857.226464629,-1867.8953726471,-1719.9620084241
gdb_65475,CC1(CC2(C)CO2)CO1,2.96389,1.1239,1.06795,2.1199,78.19,-0.2585,0.0831,0.3417,1267.0975,0.179777,-424.193924,-424.184295,-424.183351,-424.228494,36.216,-1966.6671717741,-1979.2888878001,-1991.1437878281,-1825.4782742831
gdb_85341,CC1=CC(=O)CN(C1)C,1.82544,1.72618,0.91834,4.1268,85.02,-0.219,-0.0439,0.1751,1291.6171,0.170445,-403.178154,-403.169111,-403.168167,-403.211754,33.849,-1944.843036263,-1956.943919819,-1968.205823842,-1809.678852681
gdb_51835,N=COC1CNCC1=O,3.47368,1.10047,0.87591,4.2202,71.3,-0.2315,-0.0421,0.1894,1288.554,0.136327,-455.14699,-455.138435,-455.137491,-455.181122,30.727,-1640.349941594,-1650.090136292,-1659.5730523,-1525.0119048671
gdb_130966,c1[nH]c(=NCC=O)on1,7.38058,0.73259,0.66918,5.9776,67.18,-0.2355,-0.018,0.2175,1541.272,0.099358,-469.99127,-469.982804,-469.98186,-470.027132,28.649,-1394.372688684,-1401.502445942,-1409.206373935,-1299.868578266
gdb_56595,NC(C#N)C(N)C1CC1,2.91476,0.96704,0.9137,4.3187,79.57,-0.2432,0.021,0.2641,1378.6828,0.171416,-399.310308,-399.300419,-399.299475,-399.345311,36.556,-1866.89575081,-1878.465134243,-1889.727038266,-1732.251772189
gdb_89001,CC1OC1CC1COC1,3.7909,0.82301,0.80295,3.1648,78.83,-0.2394,0.0827,0.3221,1528.3523,0.181535,-424.184841,-424.175346,-424.174402,-424.221012,33.754,-1960.9675075271,-1973.673309759,-1985.528209787,-1820.7832519451
gdb_5382,CCc1cnccn1,4.85184,1.53767,1.26724,0.6077,73.36,-0.2433,-0.0467,0.1966,971.3664,0.13284,-342.841304,-342.83421,-342.833266,-342.873311,26.001,-1625.728981894,-1635.498042006,-1644.388589518,-1518.6966542911
gdb_132704,c1c(c(nc(n1)F)F)F,3.20939,1.38127,0.96567,1.9358,51.83,-0.2837,-0.0642,0.2194,1020.1685,0.053264,-562.008586,-562.002224,-562.00128,-562.039798,23.357,-1127.8300833171,-1132.725908535,-1138.057852508,-1057.463734093
gdb_75730,CC1C(=O)C=C(N)C1=O,2.51382,1.5762,1.016,3.8612,76.19,-0.2334,-0.0699,0.1635,1125.5247,0.124107,-437.958336,-437.949612,-437.948668,-437.991838,31.978,-1670.914649966,-1679.660870408,-1688.550790411,-1562.174870374
gdb_10768,COC(C)(C)C1CN1,2.81817,1.62716,1.4842,2.6495,74.42,-0.2341,0.077,0.311,1011.6347,0.187005,-366.230217,-366.220706,-366.219762,-366.264174,35.04,-1881.018468364,-1893.713602943,-1905.56913048,-1741.834462128
gdb_89150,CC1CC2(C)C(O)CC12,2.26802,1.42536,1.18331,1.2317,85.53,-0.2465,0.0757,0.3221,1208.8423,0.204935,-388.273204,-388.263699,-388.262755,-388.306875,37.131,-2152.7493181431,-2167.2265782821,-2180.26747032,-1997.8813519611
gdb_54165,CC1(NC1C#C)C(N)=O,3.20546,1.10429,0.97444,3.7391,76.87,-0.2479,0.0019,0.2498,1238.1024,0.134121,-417.988535,-417.978898,-417.977954,-418.022863,35.434,-1677.5938557621,-1686.6557132311,-1696.138629239,-1562.634834471
gdb_131726,C#Cc1cc(n[nH]1)CO,4.6045,0.92686,0.78434,0.8493,79.67,-0.2303,-0.0181,0.2121,1383.0458,0.112793,-416.790798,-416.782258,-416.781314,-416.824656,31.019,-1553.854728543,-1561.8278578971,-1570.124781895,-1451.9717397941
gdb_112738,CC1OC(CO)C11CC1,2.26906,1.33578,1.02782,2.7084,78.6,-0.2432,0.0658,0.309,1257.2019,0.181434,-424.194024,-424.184658,-424.183714,-424.228337,35.278,-1966.7299226741,-1979.516673567,-1991.371573595,-1825.3797553701
gdb_70193,CC12CC1NC(=O)OC2,3.63138,1.31713,1.13166,5.0256,72.25,-0.2413,0.0465,0.2878,1104.4503,0.149024,-439.124145,-439.116134,-439.11519,-439.156481,31.036,-1774.618669833,-1785.58940968,-1795.665321693,-1651.776252975
gdb_8014,CC12CCC1C(=N)O2,3.28782,2.09249,1.57868,2.9839,69.51,-0.2553,0.0284,0.2836,858.9368,0.142564,-363.858705,-363.851457,-363.850513,-363.889979,28.034,-1648.5765845841,-1659.1375610541,-1668.621104571,-1534.4508952451
gdb_39999,C1CC11CC2CC(C1)O2,3.32242,1.42428,1.33008,1.5773,80.99,-0.2335,0.091,0.3244,1059.6079,0.185389,-387.072215,-387.064966,-387.064022,-387.103579,30.516,-2026.9695316561,-2041.0853466111,-2052.940246639,-1884.0248639831
gdb_93287,CC1COC(=N)C11CC1,2.07856,1.85398,1.26782,2.9923,79.95,-0.2494,0.0293,0.2787,1082.0854,0.172189,-403.166249,-403.15784,-403.156896,-403.199132,32.636,-1937.372541618,-1949.87126588,-1961.133169903,-1801.758434083
gdb_48916,O=CC12CC3C1COC23,3.06237,1.53322,1.29311,2.7309,73.37,-0.2427,-0.0312,0.2116,1000.2711,0.136874,-421.787893,-421.780808,-421.779863,-421.819711,27.477,-1712.5643048231,-1723.228192769,-1732.710481268,-1596.3904261081
gdb_65183,CC1(CC1)C1CC1C=O,2.65933,1.14639,0.99866,3.3102,83.89,-0.2421,-0.0147,0.2274,1290.0223,0.181067,-387.079233,-387.069913,-387.068969,-387.113517,35.319,-2031.3733898181,-2044.1896336341,-2056.044533662,-1890.2610484251
gdb_36865,C1CC1CC2=NCCO2,4.36178,0.93475,0.83446,1.3082,80.67,-0.2384,0.0292,0.2676,1432.1392,0.172329,-403.157098,-403.148368,-403.147423,-403.192311,31.526,-1931.6302067591,-1943.9275006321,-1955.188777146,-1797.4781951941
gdb_128206,CNc1cc(n[nH]1)NC,3.35014,1.01981,0.79621,2.8953,80.68,-0.1764,0.0501,0.2265,1445.7449,0.160739,-415.393649,-415.383988,-415.383044,-415.42844,34.752,-1770.588807035,-1781.412082267,-1792.080990285,-1642.1891704731
gdb_87504,OC1CC11C2CC1C2O,2.96095,1.38683,1.13585,1.804,75.93,-0.2521,0.0629,0.315,1111.0427,0.158902,-422.940921,-422.932793,-422.931849,-422.973211,32.561,-1808.2481321611,-1820.0346337081,-1830.703541726,-1678.9994759221
gdb_17709,CN1C2C3C(O)C2C13,6.06223,1.50518,1.46803,2.2419,68.58,-0.2099,0.076,0.2859,900.2144,0.141992,-363.752163,-363.745221,-363.744276,-363.782852,27.454,-1581.720520706,-1592.4735149301,-1601.956430938,-1467.227738602
gdb_19036,O=C1CC2OC3C2C13,4.21815,2.20984,1.87484,3.3852,60.24,-0.2388,-0.0143,0.2245,715.6,0.10842,-382.522236,-382.516568,-382.515624,-382.551925,22.868,-1450.0528172721,-1458.93959973,-1466.644155232,-1355.041052073
gdb_78827,OC1C2C3C(C#C)C1N23,2.80322,1.74245,1.31446,1.7781,72.89,-0.2615,0.0237,0.2852,962.8583,0.124738,-400.649489,-400.642184,-400.64124,-400.680995,29.188,-1613.7862306061,-1623.4235138281,-1632.313433831,-1504.049966722
gdb_88934,CC1CC1OC(=O)C=O,2.842,1.00533,0.91591,1.848,71.36,-0.2654,-0.0851,0.1803,1342.8441,0.13294,-458.977749,-458.96834,-458.967396,-459.013796,32.594,-1695.0248007641,-1704.229730285,-1713.7126462931,-1581.248633938
gdb_34720,C#CC1C2C3CC1CC23,3.53233,1.42489,1.39563,0.761,83.36,-0.2498,0.0557,0.3055,1011.0243,0.162069,-348.735328,-348.728365,-348.727421,-348.766391,29.416,-1952.58837985,-1965.1071844001,-1975.776092418,-1823.0818174121
gdb_73027,CC12COC1C2N1CC1,3.0707,1.33531,1.10959,1.3543,79.69,-0.2105,0.0711,0.2816,1170.9121,0.170308,-403.063064,-403.054458,-403.053514,-403.09686,32.564,-1872.6230254531,-1884.998130442,-1896.260034465,-1737.581833635
gdb_102080,CNC(C=O)C(O)C=O,2.51309,1.16121,0.91309,2.8958,70.57,-0.2302,-0.0427,0.1875,1291.9937,0.14412,-476.220383,-476.210263,-476.209319,-476.256044,35.043,-1698.3330282121,-1707.979724069,-1718.055636082,-1577.321055107
gdb_97747,OCC#CC1C2CN1C2,5.98308,0.67449,0.65995,1.753,83.68,-0.2322,0.0187,0.2509,1715.0676,0.147953,-401.823684,-401.815119,-401.814175,-401.858528,31.271,-1722.7525409471,-1733.376268317,-1743.45218033,-1601.7399403331
gdb_61591,OC(CC1CC1)C1CO1,3.35114,0.89976,0.80582,1.727,78.32,-0.2574,0.0776,0.335,1491.244,0.18148,-424.181739,-424.172224,-424.17128,-424.217133,35.085,-1959.0209746091,-1971.7142266611,-1983.569126689,-1818.3491445341
gdb_11474,COC1CC(O)CO1,4.55781,1.30491,1.18226,1.3815,64.17,-0.2576,0.0657,0.3233,1061.2964,0.153682,-422.072152,-422.063815,-422.062871,-422.105555,30.091,-1657.7689639251,-1668.534508329,-1678.611047851,-1538.0898199361
gdb_75880,CC1(C)CCC(=O)C1O,2.28717,1.56313,1.19344,2.5858,77.76,-0.2518,-0.0258,0.226,1133.341,0.18108,-424.26947,-424.260073,-424.259129,-424.302972,36.303,-2014.0729666881,-2026.8402648021,-2038.69516483,-1872.2138895851
gdb_74140,CC1(C(=CC(=O)N1)N)C,2.4921,1.44505,1.14266,5.867,79.44,-0.2183,0.0023,0.2206,1138.9674,0.159278,-419.27143,-419.262211,-419.261266,-419.304559,35.849,-1854.7703944031,-1865.871656122,-1876.539936631,-1725.688028049
gdb_77473,CC1C2(O)CC(O)C12O,1.95398,1.48666,1.40322,1.07,71.99,-0.2205,0.0678,0.2883,1093.5618,0.156435,-460.119116,-460.109336,-460.108391,-460.152966,36.736,-1783.3912456531,-1794.1404748231,-1804.808755332,-1654.8654797821
gdb_32162,c1c(cncc1N)CO,2.83778,1.23619,0.88423,2.6711,79.85,-0.2132,-0.0176,0.1956,1271.9552,0.138164,-418.059334,-418.051044,-418.050099,-418.092499,31.457,-1722.020865453,-1731.927977545,-1741.410266044,-1606.332051195
gdb_3114,N#CC12CC1CC2,5.82002,2.1466,1.85763,4.3164,62.83,-0.27,0.0185,0.2885,698.6424,0.115034,-287.430903,-287.424845,-287.423901,-287.460649,22.927,-1420.993502991,-1429.635556939,-1437.34073995,-1328.663083749
gdb_68305,CC12CN(C1)C2C1CN1,3.19237,1.24073,1.11177,2.4586,82.84,-0.2312,0.0715,0.3027,1198.9547,0.184071,-383.162146,-383.153828,-383.152884,-383.195303,32.384,-1922.526933696,-1935.971314021,-1947.826214049,-1780.3471994941
gdb_123941,c1c2c(on1)OCCO2,3.60955,1.67641,1.18169,4.4699,63.25,-0.2152,-0.0006,0.2145,959.7548,0.103466,-473.797934,-473.791571,-473.790627,-473.828756,24.818,-1433.9277184991,-1442.377754693,-1450.081682686,-1336.6211528871
gdb_64970,CC1(CN1)C(=O)CC#N,3.51382,1.01113,0.85073,6.6374,73.76,-0.2622,-0.0376,0.2246,1339.2359,0.134186,-418.013903,-418.004555,-418.003611,-418.049051,33.255,-1693.5125040741,-1702.755711644,-1712.238627652,-1579.068040163
gdb_95733,OC1COCC(=O)OC1,3.12623,1.26031,0.9578,3.6865,65.01,-0.2569,-0.0029,0.254,1179.56,0.136252,-496.113486,-496.105223,-496.104279,-496.146484,30.826,-1643.5251371341,-1653.44856446,-1662.931480468,-1527.5796716951
gdb_46135,N=C1CNC(CO1)C#C,4.56498,1.0274,0.87696,2.55,76.85,-0.2369,0.0115,0.2484,1278.3202,0.136977,-417.970056,-417.961744,-417.9608,-418.003178,31.389,-1665.998116951,-1675.891423845,-1685.374339853,-1550.282319806
gdb_39001,C1C2CC=C3CC=C1C23,2.78361,2.14997,1.48285,0.584,86.06,-0.1996,0.002,0.2017,923.2678,0.162333,-348.7139,-348.707364,-348.70642,-348.744297,28.023,-1939.1421169981,-1951.9288678911,-1962.597775909,-1809.2176335661
gdb_2346,COCC1OC1C,6.64859,1.31016,1.19443,2.5403,61.84,-0.2544,0.0852,0.3396,1029.5695,0.146178,-346.82147,-346.813216,-346.812271,-346.854434,28.388,-1540.987656498,-1550.916731405,-1560.400274922,-1430.416178135
gdb_57078,CC(C#C)C1OCC=C1,3.06598,1.19871,0.90933,1.2727,83.5,-0.2338,0.0138,0.2476,1287.5908,0.15782,-385.861588,-385.852507,-385.851562,-385.895655,33.869,-1895.141813427,-1906.3309264061,-1916.999206915,-1767.264264353
gdb_20209,C1CC2OCC3C1C23,3.1989,2.69642,2.10716,1.614,69.22,-0.2385,0.0796,0.3181,735.5089,0.157877,-347.808535,-347.802585,-347.801641,-347.838453,24.595,-1765.698629398,-1777.9632928031,-1788.039832325,-1644.344663888
gdb_41970,C1CC2COCC3C1C23,2.41043,2.02753,1.60927,1.314,80.13,-0.2361,0.0772,0.3133,951.1413,0.187391,-387.095351,-387.088474,-387.08753,-387.126304,29.002,-2041.48757988,-2055.8368281831,-2067.691728211,-1898.285006008
gdb_45462,O=C1OC2CCC2C1=O,2.79693,1.68333,1.19635,5.4643,65.53,-0.2515,-0.0819,0.1696,1000.7445,0.113322,-457.801156,-457.793864,-457.792919,-457.834421,26.934,-1584.5537238411,-1593.309984427,-1601.606280916,-1482.4027887491
gdb_39576,C1C=CC2CC=CC1C2,2.40864,1.94838,1.54461,0.1455,87.12,-0.2355,0.0306,0.2661,980.2814,0.187196,-349.990538,-349.98356,-349.982616,-350.021379,29.833,-2112.3923318261,-2126.6788292291,-2138.533729257,-1969.3755006181
gdb_4370,c1nc(nc(n1)N)N,4.14753,2.0335,1.36517,2.235,63.4,-0.2367,-0.0088,0.2279,833.5178,0.099262,-391.049543,-391.042612,-391.041668,-391.080314,26.005,-1310.588314513,-1317.792117833,-1324.90367733,-1221.912507687
gdb_59930,CC(C)OC(C#C)C#N,2.23657,1.17012,0.80919,3.7015,79.46,-0.2834,-0.01,0.2733,1415.2077,0.143412,-401.911678,-401.901332,-401.900387,-401.947919,36.64,-1777.9695678931,-1787.4757017341,-1797.550986238,-1657.833597352
gdb_119870,C1C=C(C(=O)O1)CCO,3.4468,0.98241,0.81434,3.5692,71.72,-0.2629,-0.0418,0.2211,1376.9392,0.136162,-459.009422,-459.000786,-458.999841,-459.043594,30.983,-1714.899893321,-1724.5898872991,-1734.0721757981,-1599.9471471201
gdb_92772,OC1CC=C(C1)C1CN1,3.49412,1.02838,0.91178,2.2323,83.11,-0.2198,0.0197,0.2395,1336.128,0.172215,-403.130255,-403.121704,-403.12076,-403.163892,32.704,-1914.785982672,-1927.1956006561,-1938.457504679,-1779.645016923
gdb_387,CCN(C)C=O,6.74283,2.26803,1.90839,3.8246,55.18,-0.2407,0.0328,0.2735,680.8869,0.130695,-287.720383,-287.713033,-287.712089,-287.75175,24.851,-1369.474386582,-1378.192996628,-1386.491803153,-1273.66129239
gdb_9675,CCC1(C)NC1CO,3.47623,1.20485,1.05498,2.3276,75.13,-0.2424,0.0711,0.3135,1216.8634,0.187711,-366.241808,-366.232191,-366.231247,-366.27642,35.141,-1888.291925183,-1900.920543808,-1912.776071345,-1749.518937342
gdb_98221,CCC(=O)C(O)C(N)=O,2.46526,1.18426,0.89556,0.8084,69.62,-0.2503,-0.0327,0.2176,1323.1853,0.145426,-476.284933,-476.274997,-476.274053,-476.320483,35.69,-1738.8387341621,-1748.600891675,-1758.676803688,-1617.757107558
gdb_18709,CC1CC=CC2NC12,3.2379,2.14919,1.49214,1.3546,75.98,-0.2242,0.0178,0.242,895.1159,0.167939,-327.920378,-327.913191,-327.912247,-327.951389,28.761,-1823.6101799901,-1835.9871675061,-1846.656703033,-1696.2045176841
gdb_60043,CC(C)CC1(C)CN1C,2.46832,0.97243,0.89955,1.1115,93.26,-0.218,0.0778,0.2957,1531.7221,0.237957,-369.596241,-369.584962,-369.584018,-369.63231,42.199,-2342.8443845671,-2358.8741019721,-2373.693982025,-2169.3726590621
gdb_109297,CC1CCN=C(CO)O1,3.1233,1.13053,0.86576,4.1845,77.25,-0.2526,0.023,0.2755,1354.8657,0.171425,-440.312531,-440.303527,-440.302583,-440.346356,33.665,-1892.489960393,-1904.614689291,-1915.8765933141,-1757.2109426641
gdb_12968,CC1CC2C(O)C12C,2.24007,2.17287,1.75713,1.4761,74.84,-0.236,0.0724,0.3083,919.8137,0.176349,-348.979661,-348.971165,-348.970221,-349.011783,32.801,-1872.7391146181,-1885.1832455971,-1896.445777129,-1739.397217172
gdb_94045,CC1COC(CC#C)C1,4.9881,0.81529,0.74152,2.2668,85.07,-0.2404,0.0579,0.2983,1569.9335,0.181446,-387.069962,-387.060332,-387.059388,-387.105246,35.566,-2025.555753879,-2038.177469905,-2050.032369933,-1885.070921486
gdb_6076,C(CC(=O)N)C(=O)N,5.33604,0.92084,0.83379,2.1282,62.23,-0.245,0.0286,0.2736,1324.5324,0.129416,-417.134409,-417.125051,-417.124107,-417.169924,32.361,-1536.3033018131,-1544.650426531,-1553.540974043,-1430.960228438
gdb_24879,N=C1OC(=CC=C1)C#N,3.39339,1.31795,0.94927,3.5245,79.59,-0.2395,-0.091,0.1486,1131.2222,0.090767,-415.649799,-415.64263,-415.641686,-415.681741,26.717,-1465.719206966,-1472.775545671,-1479.886477659,-1376.004872745
gdb_48843,O=CC12CC1COCC2,2.85043,1.35131,1.12613,3.0445,76.17,-0.25,-0.0195,0.2305,1129.2643,0.160463,-423.030741,-423.02281,-423.021866,-423.063262,30.661,-1864.610990541,-1876.5211113611,-1887.190019379,-1735.5072888811
gdb_78522,CN1C2C3(C)OC2(C)C13,2.35342,1.82721,1.19239,1.2674,80.13,-0.2157,0.0804,0.2961,1103.7994,0.167898,-403.046234,-403.037312,-403.036368,-403.07909,34.528,-1862.0620489831,-1874.238861128,-1885.500765151,-1726.430998705
gdb_91540,CC1CC2OC12C1CO1,2.68344,1.38243,1.16319,0.4979,75.34,-0.2502,0.0655,0.3157,1136.1084,0.157895,-422.96682,-422.958338,-422.957394,-423.00022,31.977,-1824.4999877521,-1836.0643511131,-1846.7332591311,-1695.947866503
gdb_99936,CCC(C)(O)C#CC#N,3.70366,0.70834,0.67871,4.485,87.31,-0.2853,-0.0465,0.2388,1692.9457,0.144821,-401.942107,-401.931778,-401.930834,-401.977575,36.98,-1797.0640392541,-1806.580840748,-1816.656752761,-1676.443004256
gdb_64880,CC1(CC(C1)C=O)C=O,4.21833,0.82687,0.77943,0.3037,77.77,-0.2501,-0.0451,0.205,1466.641,0.156364,-423.038066,-423.0286,-423.027656,-423.073151,33.986,-1869.2074939661,-1880.1543884711,-1890.823296489,-1741.7127253821
gdb_103233,CCC1(C)C2C3CC3N12,2.46685,1.63459,1.21232,1.3382,85.35,-0.2126,0.0645,0.2771,1131.3512,0.193676,-367.118046,-367.10926,-367.108315,-367.150868,35.142,-2043.4579581401,-2057.4978445061,-2069.94511303,-1894.6906344561
gdb_45336,N=C1OC2CNC(=O)C12,2.54059,1.84265,1.21633,5.1441,66.88,-0.2544,0.0016,0.2561,983.0235,0.115064,-453.98434,-453.97724,-453.976296,-454.016241,26.971,-1538.628222658,-1547.504337463,-1555.801261461,-1435.261175124
gdb_110225,OCC1C2(O)CCC12O,2.12558,1.29213,1.18859,1.2724,71.64,-0.224,0.066,0.2899,1176.1591,0.157159,-460.111988,-460.102356,-460.101412,-460.146287,35.833,-1778.9183615011,-1789.760462003,-1800.429370021,-1650.674347171
gdb_103307,COC1(C)C2CC1(C)O2,2.54161,1.39503,1.34173,1.5139,79.04,-0.2289,0.0826,0.3115,1125.0476,0.179431,-424.158654,-424.149071,-424.148127,-424.192675,36.194,-1944.5349293441,-1957.185510784,-1969.040410812,-1803.0015294121
gdb_53590,CC#CCC1OC1C#N,4.80342,0.6722,0.6271,3.8936,79.38,-0.258,-0.0067,0.2513,1753.6673,0.121744,-400.711948,-400.702214,-400.70127,-400.749413,32.685,-1652.9798152371,-1661.0928790981,-1669.982799101,-1546.9828774841
gdb_95566,CC1OCC=CCC1=O,2.3255,1.67495,1.10531,2.2141,77.55,-0.2306,-0.0154,0.2152,1127.0811,0.159152,-423.049071,-423.04054,-423.039596,-423.082482,32.342,-1876.1132305111,-1887.6468459311,-1898.315753949,-1747.5680118611
gdb_113042,CCC1CC(CC#N)C1,5.46857,0.6591,0.62323,4.16,87.4,-0.297,0.036,0.333,1823.9293,0.194117,-367.231346,-367.221561,-367.220617,-367.266866,35.794,-2114.55472784,-2127.9677327151,-2140.415628748,-1967.4804234381
gdb_72625,CC12NCC1(N)C2C#N,2.52303,1.43611,1.21948,4.5083,78.59,-0.2277,0.0309,0.2586,1095.3831,0.147814,-398.099952,-398.091011,-398.090067,-398.133129,33.755,-1735.23808752,-1745.625243997,-1755.70115601,-1612.819239237
gdb_100556,CCN(C)C(=O)C1CN1,3.39207,0.9808,0.85121,3.8386,81.78,-0.2417,0.0169,0.2586,1439.9275,0.182452,-420.41149,-420.401302,-420.400358,-420.447855,35.828,-1942.3166850291,-1954.586996015,-1966.441896043,-1801.893976027
gdb_66379,CC1(CCCCO1)C=O,2.26588,1.45419,1.29482,1.703,78.34,-0.2399,-0.0286,0.2113,1129.6717,0.182067,-424.254183,-424.245206,-424.244262,-424.287622,34.384,-2004.4802366051,-2017.5110884991,-2029.365988527,-1862.5816264351
gdb_13490,CC(O)C1CNC1=O,3.0769,1.77635,1.46071,2.4789,64.52,-0.2509,0.0262,0.2771,919.759,0.142106,-401.023092,-401.014861,-401.013917,-401.055796,30.257,-1615.0550538041,-1624.998561418,-1634.482104935,-1501.570678663
gdb_131889,c1nc(c(o1)N(=O)=O)N,2.91494,1.69404,1.07156,4.2299,64.62,-0.242,-0.0789,0.1631,997.0829,0.078178,-505.892115,-505.884753,-505.883809,-505.924229,26.488,-1195.81880094,-1201.863595137,-1208.3815311201,-1112.0777248901
gdb_53031,CC#CC12CC3CC1C23,5.15488,0.89127,0.84611,0.2978,91.64,-0.2174,0.0496,0.267,1441.995,0.159479,-348.68536,-348.676993,-348.676049,-348.719672,31.531,-1921.233010138,-1932.8707920521,-1943.53970007,-1793.7652244411
gdb_52623,CC#CC(C)(O)CC#N,3.66456,0.78314,0.7455,5.6553,81.88,-0.2677,0.0181,0.2858,1582.808,0.143756,-401.942722,-401.931852,-401.930908,-401.979957,37.563,-1797.4499572891,-1806.6272764141,-1816.703188427,-1677.9377306941
gdb_12962,CC1C2CC(C)C12C,2.1738,2.09161,1.69436,0.2278,82.25,-0.2384,0.0842,0.3226,978.876,0.199627,-313.05229,-313.043399,-313.042455,-313.084843,34.248,-2054.6476986281,-2068.6216965491,-2081.070220091,-1908.461319461
gdb_58312,CC(C)C(C)OCC#C,2.30259,1.02447,0.84795,0.9469,87.39,-0.2592,0.0342,0.2934,1501.5934,0.201736,-388.255622,-388.244377,-388.243433,-388.292465,41.047,-2141.7164549051,-2155.1018493841,-2168.142741422,-1988.8389472711
gdb_53238,CC#CC1CC(C)C=C1,4.00175,0.7547,0.69802,0.1371,94.47,-0.2347,0.0229,0.2576,1724.3433,0.181678,-349.950621,-349.940674,-349.93973,-349.987731,35.709,-2087.3440550731,-2099.7674782551,-2111.622378283,-1948.2610777861
gdb_82647,CC1C2OC3C2(C)C13O,1.98944,1.76402,1.55523,0.9386,74.66,-0.2135,0.0668,0.2803,1023.6637,0.157491,-422.959028,-422.950341,-422.949397,-422.991728,33.504,-1819.6104376241,-1831.04616164,-1841.715069658,-1690.6190600751
gdb_45992,N=C1OCC(=C1)C1CC1,5.09988,0.94028,0.85142,4.332,85.02,-0.2322,-0.0227,0.2095,1361.0132,0.149165,-401.963552,-401.955614,-401.95467,-401.996677,30.18,-1810.520969759,-1821.538145272,-1831.614057285,-1688.429681174
gdb_19816,O=C1OC2C3CN3C12,4.42003,2.13262,1.90597,3.3543,56.53,-0.261,-0.0167,0.2443,703.9213,0.096736,-398.551188,-398.545486,-398.544542,-398.580967,22.256,-1319.6162864961,-1327.592553395,-1334.704112892,-1231.038371074
gdb_65116,CC1(CN1)C1=NCCO1,3.4093,1.23374,1.03854,1.8464,77.06,-0.2402,0.0223,0.2625,1208.8499,0.160372,-419.199666,-419.19102,-419.190075,-419.233784,31.638,-1809.737838527,-1821.198662903,-1831.866943412,-1681.276078574
gdb_84900,NC1C=CCOC1C#N,2.85932,1.42234,1.07824,5.8486,74.75,-0.2438,-0.0046,0.2392,1111.8732,0.137395,-418.007352,-417.99906,-417.998116,-418.04016,31.088,-1689.4016926151,-1699.307549689,-1708.790465697,-1573.488857644
gdb_7004,CC1(C)C(O)CC1O,2.5366,1.86721,1.50172,2.5467,70.85,-0.2467,0.0705,0.3172,960.8609,0.174617,-386.130166,-386.12076,-386.119816,-386.163337,35.284,-1830.5065039,-1842.3789741801,-1853.641505712,-1697.5668397231
gdb_34099,N#CC12CC3C(OC1)C23,3.43277,1.53165,1.31659,3.1829,71.78,-0.2522,0.0187,0.2709,963.4237,0.126447,-400.728986,-400.722218,-400.721274,-400.760061,27.006,-1663.6713135791,-1673.6455691341,-1682.535489137,-1553.664593316
gdb_2012,CCC12CC(C1)C2,5.18386,1.99081,1.91531,0.2264,71.65,-0.2866,0.0912,0.3778,784.7641,0.172823,-273.743311,-273.736471,-273.735527,-273.774027,26.71,-1764.951266179,-1777.545999318,-1788.216162354,-1640.110233156
gdb_6034,CC(C)(CO)C(=O)N,3.06876,1.52886,1.32102,2.0521,67.2,-0.241,0.0355,0.2765,1012.1446,0.162554,-402.235099,-402.224737,-402.223793,-402.270679,36.522,-1747.7487344531,-1758.132125876,-1768.801661403,-1622.698113424
gdb_120462,CCOC1CC(C)C1=O,3.57808,0.87748,0.77697,2.0793,80.91,-0.2224,-0.0222,0.2002,1568.6585,0.179804,-424.232747,-424.222518,-424.221574,-424.268822,36.232,-1991.0289536811,-2003.2741643071,-2015.129064335,-1850.7844572351
gdb_106687,OCC12CC1(O)C(O)C2,2.72715,1.18841,1.03407,0.4855,71.95,-0.2292,0.0577,0.2869,1216.4927,0.157846,-460.118668,-460.10943,-460.108486,-460.152625,35.011,-1783.1101216211,-1794.199460669,-1804.8683686871,-1654.651499213
gdb_77714,OC1C23CC=CC12CO3,2.40301,1.97091,1.62544,2.4129,71.82,-0.2212,-0.0049,0.2163,904.5914,0.136558,-421.761337,-421.754111,-421.753167,-421.792484,29.167,-1695.9001758191,-1706.4755849961,-1715.958501004,-1579.305238565
gdb_119242,CCCC1(CC1)OC=O,1.97543,1.11419,0.79977,3.9492,79.97,-0.2707,0.0055,0.2762,1506.8478,0.180069,-424.242655,-424.232598,-424.231654,-424.27835,36.249,-1997.2463128531,-2009.5994550271,-2021.454355055,-1856.7633629871
gdb_113100,CCC1CC(CC=O)C1,4.93404,0.63885,0.60761,2.8161,87.66,-0.2459,-0.0186,0.2273,1895.5442,0.204109,-388.299826,-388.289632,-388.288688,-388.336396,36.732,-2169.4548627411,-2183.4997691791,-2196.540661217,-2016.4060451501
gdb_36336,N#CCC1CC(O1)C#N,4.98754,0.80203,0.73275,5.6948,70.6,-0.2991,-0.0151,0.2841,1457.4703,0.11249,-416.810285,-416.801807,-416.800863,-416.844762,29.496,-1566.0829964261,-1574.0950313381,-1582.391955336,-1464.588435748
gdb_127325,Cn1ccn2c1nnc2,3.40584,1.78818,1.18152,5.9791,72.95,-0.2079,0.0067,0.2146,977.8208,0.115592,-413.006027,-412.998858,-412.997914,-413.038098,26.611,-1528.037753265,-1536.870569949,-1545.167493947,-1424.673215767
gdb_64223,CC1(C)CCC1CC#N,2.96549,0.96552,0.89116,4.2482,86.51,-0.2959,0.038,0.3339,1419.9277,0.193449,-367.232089,-367.222335,-367.22139,-367.266612,36.82,-2115.020967027,-2128.4534246811,-2140.900693205,-1967.3210361521
gdb_122527,CCN1CC1CCCO,2.99901,0.66687,0.58249,2.4349,87.37,-0.2207,0.0782,0.2989,1980.3386,0.215843,-405.514369,-405.503425,-405.502481,-405.551429,39.208,-2155.13573487,-2169.5979347931,-2183.231822836,-1995.400808884
gdb_46895,N=C1CCC2CC2CO1,3.20653,1.35646,1.04275,3.1372,80.29,-0.251,0.0215,0.2726,1167.4268,0.173811,-403.150156,-403.142307,-403.141363,-403.182571,31.168,-1927.274039281,-1940.1241685831,-1951.386072606,-1791.366257534
gdb_78510,OC1C2C3(O)CC1C23O,2.55219,1.57525,1.30466,2.5433,68.15,-0.2303,0.0689,0.2992,1014.6044,0.134802,-458.891467,-458.883279,-458.882334,-458.923552,32.373,-1640.8820692261,-1650.853187236,-1660.335475735,-1524.619711742
gdb_91903,CC1CC2NC2C(C)=C1,2.30982,1.51737,1.00257,1.4933,88.97,-0.2265,0.0208,0.2473,1262.8973,0.195477,-367.211579,-367.202746,-367.201801,-367.244751,34.629,-2102.150757437,-2116.16115088,-2128.608419404,-1953.6030619031
gdb_1870,CC1CNC(=O)N1,5.03875,2.28628,1.86658,4.045,57.0,-0.2446,0.0632,0.3078,707.6316,0.127728,-341.892484,-341.88592,-341.884976,-341.922752,24.681,-1425.0170906991,-1434.228922819,-1442.527101835,-1325.764619678
gdb_60913,CN(C=O)C1=CCCC1,3.74834,1.01364,0.81693,3.1046,86.22,-0.2131,0.0008,0.2138,1405.3217,0.172314,-403.194956,-403.186056,-403.185112,-403.228855,32.904,-1955.386442481,-1967.577059824,-1978.838963847,-1820.40988409
gdb_123927,C1Cc2c(onn2)OC1,3.48454,1.62912,1.1531,5.2576,67.39,-0.2365,-0.0243,0.2123,995.7787,0.114574,-453.935119,-453.9283,-453.927356,-453.966326,26.288,-1507.741602169,-1516.7940470031,-1525.090971001,-1403.9390633891
gdb_11622,CC(C)OCC1CO1,4.68577,1.11117,0.95827,1.4031,72.42,-0.2461,0.087,0.3331,1256.8213,0.174647,-386.112445,-386.103161,-386.102217,-386.147212,33.262,-1819.386416911,-1831.335443289,-1842.597974821,-1687.448257098
gdb_43719,O=C1CC2(N1)C1COC21,5.17321,1.05169,1.00372,3.6672,70.24,-0.2303,0.0302,0.2605,1167.5581,0.12401,-437.846096,-437.838514,-437.83757,-437.878565,28.85,-1600.483039806,-1609.945875526,-1618.835795529,-1491.095043417
gdb_22761,CC1CC(C#C)C1=NO,2.04701,1.44054,0.97882,0.8857,81.99,-0.2463,0.0,0.2464,1250.39,0.14484,-401.863108,-401.853545,-401.852601,-401.897896,35.239,-1747.4914557631,-1757.4889291511,-1767.564841164,-1626.4437146451
gdb_116395,CCC1OCCOC1=O,2.46349,1.42175,0.96221,3.4747,72.42,-0.2518,0.0066,0.2584,1238.8226,0.15934,-460.199599,-460.190807,-460.189863,-460.233654,32.19,-1833.8950525001,-1845.264260562,-1855.93316858,-1705.4979259741
gdb_109148,CC1(CN=C(O1)CO)C,3.60391,1.00414,0.95764,3.5389,75.98,-0.2522,0.0243,0.2765,1335.1705,0.169638,-440.316187,-440.306581,-440.305637,-440.351013,35.268,-1894.7841332971,-1906.5311017771,-1917.7930058,-1760.1332520771
gdb_85423,CC1NC(=O)CC1(C)O,2.3923,1.41165,1.11355,3.3868,75.17,-0.2361,0.0342,0.2703,1167.5911,0.170274,-440.341749,-440.332466,-440.331522,-440.375183,35.967,-1910.824518355,-1922.774172242,-1934.036076265,-1775.300144607
gdb_100256,CCC(CC)(C#CC)O,2.04669,1.01843,0.80763,1.808,91.18,-0.2472,0.0444,0.2916,1595.0124,0.201707,-388.277977,-388.266005,-388.265061,-388.315928,42.257,-2155.7444186001,-2168.673614036,-2181.714506074,-2003.562190938
gdb_126628,CCCn1c(=O)[nH]cn1,3.34018,1.04885,0.84638,2.4507,74.26,-0.2175,0.0164,0.234,1375.2393,0.149023,-435.317769,-435.308949,-435.308005,-435.352363,31.688,-1735.24436261,-1745.706820167,-1755.78273218,-1613.458670908
gdb_101464,COC(C)C1OCC=C1,2.69576,1.24253,1.06631,1.5483,80.7,-0.2278,0.0226,0.2505,1252.7233,0.180868,-424.217653,-424.207967,-424.207023,-424.252942,34.847,-1981.557332835,-1994.143280848,-2005.998180876,-1840.819614315
gdb_94457,CC1CCC11CCCC1,2.55138,1.34868,1.18403,0.0688,91.3,-0.2737,0.074,0.3477,1230.393,0.231025,-352.369295,-352.360236,-352.359292,-352.403118,35.832,-2349.3805183111,-2365.9153804611,-2380.142264509,-2181.4929953971
gdb_127907,CN=c1[nH]c(=O)cno1,3.85545,1.22089,0.93265,0.762,70.07,-0.2581,-0.0816,0.1765,1179.5651,0.100474,-470.004192,-469.995957,-469.995013,-470.038918,28.679,-1402.481359982,-1409.756071819,-1417.459999812,-1307.26439934
gdb_92213,CC1CC2CC3CC2C13,2.8926,1.63283,1.49615,0.1598,87.55,-0.2734,0.0857,0.3591,1032.0988,0.210437,-351.163325,-351.156156,-351.155211,-351.194395,30.913,-2220.475109495,-2236.4188581671,-2249.459122696,-2064.231016076
gdb_116889,CCC(C)C#CCOC,4.85393,0.49308,0.46853,0.9802,94.08,-0.2409,0.0401,0.281,2457.5567,0.202437,-388.257365,-388.245591,-388.244647,-388.296603,40.295,-2142.8102030921,-2155.8636453101,-2168.904537348,-1991.4355795131
gdb_52903,CC#CC1(CC1)OC=O,2.03971,1.11245,0.78353,4.3311,79.64,-0.2478,0.0043,0.2521,1471.8041,0.132499,-421.807841,-421.797944,-421.797,-421.844688,33.868,-1725.0818543551,-1733.9811869931,-1743.4641030011,-1612.0637184011
gdb_106015,OCC12C3CC1C1C3N21,3.17839,1.62171,1.44123,2.245,73.53,-0.2348,0.0663,0.3011,960.0004,0.149445,-401.860003,-401.853012,-401.852068,-401.891464,28.267,-1745.5430403181,-1757.1544668541,-1767.230378867,-1622.407576757
gdb_18795,OC1C2CC3CC1N23,3.39601,2.40187,2.11219,1.7886,66.11,-0.2222,0.057,0.2791,732.859,0.144658,-363.801548,-363.795243,-363.794299,-363.831629,25.519,-1612.7100526711,-1623.862770128,-1633.346313645,-1497.8357450951
gdb_97984,CCC#CCNCC#N,3.54972,0.56431,0.51446,4.6765,85.99,-0.2509,0.0155,0.2664,2137.5419,0.158174,-382.047105,-382.036502,-382.035558,-382.08825,35.852,-1850.680290741,-1860.913707513,-1871.582615531,-1726.8840602031
gdb_82528,CC1C2CC3(CC3)C12O,2.27443,1.5539,1.34673,1.237,82.85,-0.2315,0.0729,0.3044,1103.3486,0.18146,-387.044384,-387.035375,-387.034431,-387.077454,35.31,-2009.505328677,-2022.5167277921,-2034.37162782,-1867.6311913581
gdb_10859,CC1CCC(C)CC1,3.26176,1.48523,1.27615,0.1274,84.49,-0.2846,0.0778,0.3624,1114.3283,0.22551,-314.307247,-314.298665,-314.29772,-314.339568,34.196,-2214.292890827,-2230.2378945171,-2243.87178256,-2054.5899678
gdb_69094,CC12CCCC1(O2)C#C,2.55938,1.58409,1.1565,1.8285,82.08,-0.2468,0.0279,0.2747,1113.9736,0.158106,-385.867737,-385.859087,-385.858143,-385.900467,33.812,-1899.000366268,-1910.4599356261,-1921.128843644,-1770.2838376611
gdb_26205,CN(C)c1cc(co1)O,3.96527,1.05636,0.85305,2.7082,77.19,-0.1712,0.0442,0.2155,1336.534,0.146521,-439.094125,-439.08473,-439.083786,-439.128371,34.169,-1755.7808496531,-1765.883117044,-1775.959029057,-1634.1369749851
gdb_404,C1CC1(C#N)N,5.89466,3.14775,2.48009,3.0748,51.03,-0.2722,0.029,0.3012,537.6808,0.09733,-265.408147,-265.402167,-265.401223,-265.437265,21.894,-1161.957787791,-1168.870426935,-1175.390245445,-1084.737785269
gdb_4792,Cc1cc([nH]c1)OC,4.94097,1.36282,1.0827,1.0938,72.07,-0.177,0.0662,0.2432,1093.7528,0.142311,-363.893083,-363.884756,-363.883812,-363.925771,30.315,-1670.149088986,-1680.032983245,-1689.516526762,-1556.910697373
gdb_72713,OC12CCC11CC2C=C1,2.6458,2.07352,1.63809,1.3806,80.43,-0.2059,0.0117,0.2177,900.7575,0.159637,-385.778266,-385.771162,-385.770218,-385.808904,30.911,-1842.856508529,-1855.286206801,-1865.955114819,-1712.8272310941
gdb_107454,OCC12OC1CN1CC21,3.55485,1.33999,1.18725,2.0706,70.84,-0.2224,0.0611,0.2835,1076.2585,0.14786,-439.032112,-439.024111,-439.023166,-439.064778,30.516,-1716.8671340361,-1727.844148973,-1737.919433477,-1594.231795148
gdb_35178,N#CC1NC11C2CC1O2,3.82357,1.20991,1.07782,4.2794,71.04,-0.2585,0.0056,0.2641,1097.371,0.112706,-416.703513,-416.69629,-416.695346,-416.735454,27.704,-1499.082605478,-1507.882164185,-1516.179088183,-1395.996681976
gdb_10834,CC1COC(=N)CO1,4.72233,1.54584,1.22443,3.0788,66.66,-0.2541,0.0183,0.2725,981.9621,0.143034,-401.010189,-401.002588,-401.001644,-401.042135,28.311,-1606.9583051771,-1617.297143461,-1626.780686978,-1492.998278214
gdb_35688,C#CC1OCC11COC1,2.51911,1.44697,1.08197,0.1308,73.67,-0.2551,0.0094,0.2646,1125.4213,0.13446,-421.737415,-421.729002,-421.728058,-421.771321,30.653,-1680.8889055211,-1690.719461515,-1700.202377523,-1566.025265598
gdb_28745,c1c(oc(n1)N)NC=O,5.68428,0.9727,0.83145,5.0002,69.44,-0.1961,-0.0045,0.1915,1283.8476,0.102235,-470.058897,-470.05087,-470.049926,-470.091965,29.114,-1436.809239827,-1444.214473536,-1451.918401529,-1340.551869263
gdb_63513,CC1(C)NC11C2CC1O2,3.14575,1.26987,1.24682,2.8451,79.7,-0.231,0.0743,0.3052,1132.7161,0.169404,-403.04968,-403.041129,-403.040185,-403.08237,33.554,-1864.2244449971,-1876.6340629811,-1887.895967004,-1728.4892282251
gdb_101736,CC(CO)OC1CCC1,3.32077,0.82564,0.78552,2.272,82.88,-0.2486,0.0757,0.3243,1596.9162,0.204676,-425.409892,-425.399761,-425.398817,-425.446086,37.259,-2101.8464155721,-2115.9302275681,-2128.971119606,-1948.305630925
gdb_10713,CC(=O)C1(CC1)OC,2.54361,2.08136,1.38853,2.3408,68.76,-0.2359,-0.0129,0.223,952.9332,0.150762,-384.938132,-384.929123,-384.928179,-384.971807,32.355,-1710.3460605081,-1720.6905463731,-1730.767085895,-1591.0936226391
gdb_86588,[NH3+]C1CC(C1O)C([O-])=O,3.21821,1.13341,0.99703,15.0248,70.15,-0.1594,-0.0181,0.1413,1207.3525,0.147836,-476.166393,-476.157485,-476.156541,-476.200386,33.136,-1664.4538173021,-1674.8610540671,-1684.9369660801,-1542.395159185
gdb_107066,COC12CC1C(O)CC2,3.76118,1.09917,0.97264,1.7288,78.5,-0.2444,0.0746,0.319,1279.1724,0.182452,-424.212023,-424.203002,-424.202058,-424.245499,34.662,-1978.0244571651,-1991.0276986631,-2002.882598691,-1836.1490648281
gdb_41763,C1OC2C3CC=CC1C23,2.57711,2.08523,1.59478,1.2876,78.43,-0.2329,0.0286,0.2614,913.8505,0.163138,-385.888283,-385.88163,-385.880686,-385.919181,27.694,-1911.8931661821,-1924.6058710131,-1935.274779031,-1782.0270410871
gdb_232,CC#CC(=O)N,10.67595,1.75821,1.52399,4.0759,52.6,-0.2502,-0.016,0.2342,756.8071,0.082966,-285.30044,-285.292874,-285.29193,-285.334226,23.663,-1106.641614423,-1111.670471549,-1117.597294054,-1039.088388046
gdb_30004,Cn1cnc2c1[nH]cc2,3.34982,1.7081,1.13942,5.279,77.5,-0.1853,0.0353,0.2207,1022.9669,0.127369,-396.967726,-396.960058,-396.959114,-396.999958,28.585,-1652.6077024,-1662.016572346,-1670.906492349,-1542.966819884
gdb_92479,CC1OC2CCC1CO2,2.49453,1.6457,1.62669,2.1735,76.45,-0.243,0.0735,0.3165,999.4942,0.185662,-424.248638,-424.240932,-424.239988,-424.280811,30.936,-2001.0006992001,-2014.8291150331,-2026.684015061,-1858.3076626361
gdb_102751,CCC(OC1CC1)C=O,2.02486,1.12922,0.81416,2.0122,80.07,-0.2433,-0.0298,0.2135,1479.4816,0.179219,-424.212889,-424.202616,-424.201672,-424.249576,36.382,-1978.5678799591,-1990.785480189,-2002.640380217,-1838.707419021
gdb_55246,NC(=O)C1COC(=N)O1,3.20558,1.32137,1.07488,0.7192,62.36,-0.2559,0.0086,0.2645,1091.2991,0.113845,-491.135879,-491.127847,-491.126902,-491.169337,29.318,-1497.0444562461,-1505.335105154,-1513.631401643,-1394.398416553
gdb_122551,CCCCC1OC2CC12,4.9496,0.67021,0.64979,1.5226,86.38,-0.2318,0.0891,0.3209,1845.4851,0.205158,-388.254976,-388.245442,-388.244498,-388.290151,35.638,-2141.311084091,-2155.7701464691,-2168.811038507,-1987.386891445
gdb_88534,CC1OC1C12CN(C1)C2,3.41598,1.18739,1.07791,2.1249,79.18,-0.2298,0.0808,0.3106,1198.4729,0.17134,-403.045367,-403.037179,-403.036234,-403.078798,31.436,-1861.5179986801,-1874.155402431,-1885.416678945,-1726.247766077
gdb_120660,CCOC1CC11COC1,2.95525,0.98706,0.85004,1.5354,80.06,-0.2348,0.0751,0.3099,1450.3378,0.180953,-424.175292,-424.165819,-424.164875,-424.210395,34.368,-1954.9754240861,-1967.6950315161,-1979.549931544,-1814.120988892
gdb_130162,NC1=NNC(O)=CC1=N,3.2919,1.39145,0.97937,3.5796,75.71,-0.1907,-0.0102,0.1805,1123.0132,0.114445,-450.142746,-450.134624,-450.133679,-450.174917,31.558,-1477.154303473,-1485.388476571,-1493.68477306,-1373.596493203
gdb_126603,CCCCn1nnnn1,5.61708,0.69272,0.67858,5.3159,74.08,-0.3152,-0.042,0.2732,1692.2204,0.14775,-431.407065,-431.398133,-431.397189,-431.443252,30.522,-1630.403296435,-1640.794845475,-1650.8707574881,-1509.257036404
gdb_2173,CC1CCCC1C,3.29579,2.61041,1.71473,0.1274,73.43,-0.2965,0.0785,0.375,830.2232,0.196419,-275.010289,-275.002547,-275.001603,-275.042396,29.683,-1932.139744067,-1945.945569576,-1957.801724622,-1794.800614291
gdb_128037,CN=COc1cnno1,4.2365,0.99567,0.91194,4.643,67.37,-0.2678,-0.0371,0.2307,1274.522,0.099214,-469.965217,-469.957035,-469.956091,-469.999278,28.3,-1378.024196707,-1385.332166521,-1393.036094514,-1282.38994258
gdb_109071,CCC1=CC2CCC1O2,3.42447,1.20122,1.15652,1.706,83.03,-0.2319,0.0197,0.2516,1199.3551,0.184834,-387.100884,-387.092866,-387.091922,-387.133595,31.655,-2044.9595871771,-2058.5928477111,-2070.447747739,-1902.8601741271
gdb_129915,NC1=CNC2=C1N=NO2,2.05915,1.98684,1.01363,4.9726,74.61,-0.1858,-0.0661,0.1197,1064.3569,0.089716,-448.939063,-448.930868,-448.929924,-448.971906,29.647,-1349.68400774,-1356.095267193,-1363.206199181,-1259.91884529
gdb_14609,N=COCCCC#N,13.31497,0.61019,0.58987,5.2614,68.93,-0.2739,0.0105,0.2844,1756.9249,0.129517,-379.932161,-379.923029,-379.922085,-379.968247,29.778,-1546.066714344,-1554.556283605,-1563.446831117,-1441.33797228
gdb_18698,CC1=CCCC2NC12,3.01976,2.17856,1.39473,1.4516,77.37,-0.2263,0.0227,0.2489,932.5219,0.167693,-327.921419,-327.914019,-327.913075,-327.952807,28.996,-1824.2634168591,-1836.5067449581,-1847.176280485,-1697.0943254461
gdb_14242,OC1CC2C(O)CC12,2.84021,2.14829,2.03413,2.5037,66.61,-0.2427,0.0568,0.2995,797.4709,0.155151,-384.90525,-384.898223,-384.897279,-384.935984,28.623,-1689.7123095701,-1701.300518273,-1711.377057795,-1568.614367732
gdb_87535,CC1CC11N2CC2C1=O,2.59972,1.5987,1.18367,2.367,77.78,-0.2422,-0.0211,0.2211,1080.5861,0.146906,-401.909133,-401.900937,-401.899993,-401.941813,31.254,-1776.372557488,-1787.2278356791,-1797.303747692,-1654.0020273981
gdb_80328,CC12C(O)C1OC2C#C,2.22347,1.54066,1.3419,1.9129,74.2,-0.2328,0.0094,0.2422,1058.0566,0.133158,-421.739317,-421.730476,-421.729531,-421.772477,33.407,-1682.0824276391,-1691.644409781,-1701.12669828,-1566.750666002
gdb_88254,CN1CC1C#CCC=O,4.86143,0.58918,0.56561,2.3548,84.84,-0.2304,-0.0314,0.199,1938.814,0.144625,-401.894262,-401.884314,-401.88337,-401.931499,34.138,-1767.0408711491,-1776.7967535721,-1786.872665585,-1647.529899572
gdb_109406,CCC1C(=O)C2CC12C,2.25895,1.39163,1.04466,3.3339,83.59,-0.2322,-0.0069,0.2252,1258.034,0.181217,-387.095542,-387.086134,-387.08519,-387.129667,35.336,-2041.6074340991,-2054.3684571231,-2066.223357151,-1900.395318775
gdb_118166,COCC(C)N=COC,4.9059,0.57615,0.54156,2.4452,85.11,-0.2462,0.0231,0.2693,2099.8529,0.190542,-441.465427,-441.453914,-441.45297,-441.503743,38.861,-1988.090956543,-2000.418370848,-2012.866266881,-1842.2591199611
gdb_90273,CC1CC2=C(C)CCC12,2.48256,1.41453,1.12524,0.256,93.7,-0.2107,0.0305,0.2412,1229.962,0.206518,-351.155691,-351.146729,-351.145785,-351.188955,35.141,-2215.684705789,-2230.5033308241,-2243.544222862,-2060.8173671161
gdb_55025,CC(=O)C1OC1C1CO1,2.95197,1.01038,0.94002,1.1731,69.79,-0.2559,-0.0366,0.2193,1301.8214,0.132708,-458.927864,-458.918696,-458.917752,-458.963389,32.01,-1663.7215142991,-1673.0776734891,-1682.5605894971,-1549.617787775
gdb_132494,Cc1cc(cnc1N)F,3.06334,1.32629,0.93175,2.8111,76.41,-0.2085,-0.0179,0.1906,1179.4291,0.125116,-442.103366,-442.095457,-442.094513,-442.135521,30.658,-1653.0915118391,-1662.3491521161,-1671.2390721191,-1543.5416181281
gdb_119415,CC12CCC1(CCO)O2,3.21806,0.94931,0.83113,0.9802,79.57,-0.2398,0.0788,0.3186,1459.7101,0.180369,-424.197012,-424.187187,-424.186243,-424.232071,36.146,-1968.6049195661,-1981.1036438281,-1992.958543856,-1827.7228739761
gdb_53149,CC#CC1C2CC1(O)C2,3.413,0.96404,0.87012,1.241,86.14,-0.2357,0.054,0.2897,1418.8876,0.15811,-385.819089,-385.809929,-385.808985,-385.854125,33.829,-1868.4733084361,-1879.6128482041,-1890.281756222,-1741.2038155831
gdb_42303,O=C(C#C)C1OCC=C1,3.6493,1.17583,1.00411,3.5225,74.47,-0.2379,-0.0614,0.1766,1165.334,0.110741,-420.595757,-420.58741,-420.586466,-420.629735,29.863,-1592.339855513,-1600.434721613,-1608.731645611,-1490.8923580101
gdb_50071,O=CC1OC1C(=O)C=O,2.89888,0.99042,0.96333,1.7149,61.33,-0.2686,-0.1234,0.1452,1242.2743,0.085084,-493.686036,-493.677352,-493.676408,-493.720927,29.103,-1375.9816549121,-1382.086689973,-1389.197621961,-1287.9659875541
gdb_125673,Cc1c(c[nH]n1)CC=O,2.9973,1.19646,0.93433,3.8908,75.61,-0.2353,-0.0236,0.2117,1231.7765,0.135906,-418.045877,-418.037008,-418.036064,-418.080691,31.305,-1713.57647684,-1723.1202612211,-1732.603177229,-1598.922424923
gdb_29731,Cn1c(ccc1N)C#C,3.34191,1.3242,0.95633,2.6842,89.49,-0.1763,0.0113,0.1875,1191.1018,0.135841,-380.876122,-380.866963,-380.866019,-380.909754,34.025,-1743.729539308,-1753.091973588,-1762.574889596,-1628.589795425
gdb_99847,CC(C)C(O)(CO)C#C,1.71827,1.46804,1.18855,1.9535,80.22,-0.2579,0.0235,0.2814,1224.8655,0.17851,-424.191444,-424.180507,-424.179563,-424.22684,40.791,-1965.1109494541,-1976.911883708,-1988.766783736,-1824.440374397
gdb_21260,Cn1cc(nn1)OC,7.33019,1.30804,1.12576,2.9269,65.18,-0.2196,0.0022,0.2218,1037.7801,0.119348,-395.969985,-395.962199,-395.961255,-396.002485,27.02,-1421.197443416,-1429.642459538,-1437.940011045,-1320.595828045
gdb_84336,OC1C=CC(=O)OC1=N,3.16412,1.45135,1.027,1.4679,66.11,-0.287,-0.0723,0.2147,1071.6835,0.101125,-473.868031,-473.860509,-473.859565,-473.900336,28.298,-1477.9142168721,-1485.636970135,-1493.340898128,-1381.538247107
gdb_37580,C1C2C3C4C(C5C1N45)N23,2.96826,2.48302,1.8964,0.7947,72.4,-0.2128,0.0502,0.263,780.572,0.140423,-380.773851,-380.768352,-380.767408,-380.803273,24.407,-1679.553566369,-1691.2126835891,-1700.695599597,-1561.7720095961
gdb_67782,CC12C=CC3C4C(C13)N24,2.73869,2.39479,1.67004,1.5376,78.08,-0.2295,0.0031,0.2326,856.8419,0.149447,-364.754327,-364.747832,-364.746888,-364.784585,27.903,-1815.906251997,-1827.8295505061,-1837.905462519,-1692.2719187811
gdb_871,Cc1[nH]c(cn1)O,6.9795,2.09462,1.62747,2.6666,56.19,-0.1933,0.0472,0.2404,727.3056,0.102709,-340.676441,-340.669701,-340.668757,-340.70692,24.382,-1289.790783726,-1297.115068774,-1304.22725578,-1204.041678876
gdb_13645,CC1CC1C#CC#N,5.39709,0.92927,0.84348,5.789,82.1,-0.2635,-0.0375,0.226,1318.8429,0.118533,-325.510648,-325.502548,-325.501604,-325.543618,28.93,-1567.1861572481,-1575.4360180711,-1583.733569578,-1467.751708617
gdb_30619,CCC(=O)c1cocn1,4.56362,0.99462,0.82483,2.2137,71.91,-0.251,-0.0471,0.2038,1345.9519,0.124127,-437.941527,-437.933152,-437.932207,-437.975598,29.524,-1660.3668511851,-1669.332072268,-1678.221364762,-1551.984124214
gdb_79285,OC1C2C3NC1C(=O)C23,3.03103,1.66499,1.50225,2.7275,66.94,-0.2223,-0.0193,0.2029,907.7988,0.127547,-437.887876,-437.881363,-437.880418,-437.918624,26.84,-1626.7003658261,-1636.8340086671,-1645.723301161,-1516.2324264481
gdb_72638,CC12[NH2+]CC1(O)[C-]2C=O,1.72667,1.27018,1.12026,2.1351,78.63,-0.2407,-0.0637,0.177,1269.2512,0.143695,-439.0404,-439.029566,-439.028622,-439.077088,36.818,-1722.067928628,-1731.2672105681,-1741.343122581,-1601.9564309381
gdb_37510,C1C2C3C1C1OC3OC21,3.35001,2.19535,1.91066,2.205,68.36,-0.2605,0.0895,0.3499,779.9427,0.141026,-421.81372,-421.808582,-421.807638,-421.842951,23.3,-1728.7709797661,-1740.6566277351,-1750.139543743,-1610.9737352681
gdb_93924,CC1CCC([NH2+]1)C([O-])=O,3.09737,1.13814,0.91618,5.4521,74.59,-0.2444,0.0223,0.2667,1303.1724,0.172816,-440.338394,-440.329682,-440.328738,-440.37273,32.647,-1908.7192256601,-1921.0271871861,-1932.289091209,-1773.76086503
gdb_128076,CNC(=O)c1ncon1,4.5943,1.0638,0.86853,2.764,65.11,-0.261,-0.0556,0.2054,1255.3874,0.101608,-470.029023,-470.020823,-470.019879,-470.063289,27.865,-1418.063035961,-1425.3597106131,-1433.063638606,-1322.557421179
gdb_120703,CCCN1CC1C(N)=O,3.1608,0.85227,0.76258,2.6709,81.64,-0.2233,0.0156,0.2389,1589.7987,0.181541,-420.415984,-420.405636,-420.404692,-420.452081,37.081,-1945.136710475,-1957.3066200211,-1969.161520049,-1804.5458290611
gdb_20013,O=CN1CC1C1CO1,4.64438,1.24756,1.10272,2.4504,63.7,-0.2589,-0.0037,0.2552,1051.7466,0.117885,-399.759997,-399.752416,-399.751472,-399.792679,26.657,-1450.303193363,-1458.877476339,-1467.175027846,-1350.1759747961
gdb_53572,CC#CCC1CC(=O)C1,4.88202,0.64975,0.59258,2.977,85.2,-0.2403,-0.0188,0.2215,1854.3343,0.156384,-385.879893,-385.869885,-385.868941,-385.917658,34.791,-1906.628365672,-1917.2357778081,-1927.904685826,-1781.0713448801
gdb_123687,C1C2OC2C2=CC=NN12,4.11958,1.63725,1.27356,2.4835,70.74,-0.2399,0.0039,0.2438,935.2065,0.116531,-416.808381,-416.80228,-416.801336,-416.838861,24.394,-1564.8882192901,-1574.391843095,-1582.688767093,-1460.885505139
gdb_20386,C1CNc2c1onn2,4.89564,2.1174,1.5153,4.7871,60.25,-0.2135,-0.037,0.1765,768.5863,0.097957,-394.740159,-394.73418,-394.733235,-394.770258,22.624,-1277.322179896,-1285.123999293,-1292.234931281,-1188.5848771881
gdb_242,CC(=O)NC=N,8.55761,2.46723,1.93829,5.1423,49.82,-0.2397,-0.0114,0.2283,621.2041,0.095742,-302.579654,-302.57277,-302.571825,-302.610884,22.603,-1132.904121091,-1139.24886459,-1145.768055591,-1056.753393905
gdb_98604,CCC(=O)N1C2CC1C2,3.99615,1.05199,0.96849,3.4533,81.1,-0.2286,0.0197,0.2482,1308.4392,0.170609,-403.110754,-403.102042,-403.101098,-403.145048,32.424,-1902.548929663,-1914.857518698,-1926.119422721,-1767.820237327
gdb_123692,C1C2OC2C2=NNC=C12,4.03819,1.58647,1.23561,3.192,70.32,-0.2371,0.0134,0.2505,954.9068,0.116496,-416.80692,-416.800712,-416.799767,-416.837368,25.18,-1563.971428641,-1573.407908983,-1581.704205472,-1459.9486342021
gdb_52469,CC#CC#CC(=O)C=O,4.46641,0.58228,0.51679,3.8694,93.78,-0.2599,-0.1108,0.1492,2018.6433,0.085406,-419.396451,-419.386673,-419.385729,-419.43457,31.387,-1467.6161666731,-1473.0359619061,-1480.1468938941,-1382.1381457111
gdb_56535,CC(C)(C=O)C(O)C#N,2.62269,1.17555,1.03003,1.9147,72.16,-0.2623,-0.041,0.2213,1209.877,0.1437,-439.103264,-439.092854,-439.091909,-439.138785,36.815,-1761.5156544041,-1770.98100016,-1781.056284664,-1640.671853711
gdb_126538,CCCc1conc1C,3.06763,0.98456,0.79523,3.2714,81.21,-0.2484,-0.0005,0.248,1481.6843,0.170265,-403.162842,-403.153363,-403.152419,-403.198089,34.008,-1935.2346184551,-1947.0619080871,-1958.32381211,-1801.103942196
gdb_50889,C(C#N)OC(=O)NC=N,5.09757,0.73589,0.71299,4.8445,67.17,-0.2729,-0.02,0.2529,1537.2413,0.100406,-470.04356,-470.034477,-470.033533,-470.079653,30.332,-1427.185134294,-1433.927718499,-1441.631646492,-1332.825978455
gdb_6906,CC#CC1OC1(C)C,4.96583,1.00543,0.93529,1.9899,78.75,-0.2413,0.0315,0.2728,1317.3067,0.150091,-347.774231,-347.764534,-347.76359,-347.809716,33.722,-1744.172560662,-1754.0859478441,-1764.162487366,-1626.311937755
gdb_40744,C1CC1N1CC2OCC12,4.13927,1.08842,0.96548,2.0116,80.16,-0.2148,0.0747,0.2894,1266.6057,0.171474,-403.07481,-403.066853,-403.065908,-403.107826,30.739,-1879.9937461671,-1892.776104497,-1904.037381011,-1744.463097329
gdb_92729,NC1=NCC(O)C2OC12,3.30824,1.37787,1.08676,1.9872,70.0,-0.2293,0.0075,0.2369,1096.4643,0.137344,-455.133081,-455.125098,-455.124154,-455.165226,31.203,-1631.621918913,-1641.721048759,-1651.203964767,-1515.037021803
gdb_67868,NC12C=CCC1OC2=O,2.62095,1.70579,1.40863,3.9603,69.57,-0.2457,-0.0155,0.2302,962.0862,0.125695,-437.916403,-437.908805,-437.907861,-437.948399,29.076,-1644.601315069,-1654.054110645,-1662.944030648,-1534.916506923
gdb_106056,OCC12C3CC(C13)C2O,2.65567,1.59055,1.27939,2.0822,74.46,-0.2438,0.0616,0.3054,1042.884,0.159882,-422.968779,-422.96067,-422.959726,-423.001326,31.853,-1825.7292778831,-1837.5277021011,-1848.196610119,-1696.641891457
gdb_55052,CC(=O)N1CC1CC#N,2.87287,1.17406,0.90284,6.6323,74.17,-0.2583,-0.006,0.2523,1277.4143,0.134236,-418.022787,-418.013344,-418.0124,-418.058281,32.709,-1699.08729403,-1708.2708882451,-1717.753804253,-1584.859948233
gdb_18210,N#CC1OCC2OC12,4.44629,1.80531,1.4804,5.5473,57.88,-0.2848,0.01,0.2947,814.7366,0.096187,-398.58109,-398.574625,-398.573681,-398.612036,23.567,-1338.380060614,-1345.877538146,-1352.989097643,-1250.534448195
gdb_41058,C1OC23C4C5N4C2CC135,3.31268,2.16964,1.9277,1.5427,70.05,-0.2314,0.041,0.2723,775.5241,0.126397,-400.594863,-400.589171,-400.588227,-400.624491,24.575,-1579.507923972,-1590.157379211,-1599.047299214,-1468.593198186
gdb_66227,CC1(CC1)COCC#N,3.62224,0.80434,0.75765,3.2322,80.3,-0.2807,0.0111,0.2918,1562.541,0.169245,-403.139261,-403.129405,-403.128461,-403.175065,35.393,-1920.437328726,-1932.0280474651,-1943.289951488,-1786.6561749801
gdb_32997,CCNc1ccccn1,4.94582,0.90946,0.77669,1.9702,88.82,-0.1994,-0.0071,0.1923,1481.7447,0.1617,-382.139517,-382.131003,-382.130059,-382.173297,31.781,-1908.669652449,-1920.213935522,-1930.88284354,-1780.251818126
gdb_125758,Cc1nc(on1)CCO,4.62722,0.82469,0.70916,2.5187,70.79,-0.2757,-0.0143,0.2614,1548.4039,0.135144,-455.156653,-455.147482,-455.146538,-455.191985,31.712,-1646.4135610611,-1655.767210215,-1665.250126223,-1531.828535134
gdb_121120,COCC1CC(C)CO1,3.67787,0.8052,0.70557,1.046,83.11,-0.2411,0.0856,0.3267,1692.9942,0.205086,-425.427124,-425.416959,-425.416015,-425.463453,36.331,-2112.6596506601,-2126.7221273501,-2139.763019388,-1959.203579728
gdb_42923,O=C1C2OC2C1C1CN1,2.9541,1.32649,1.01891,2.7922,69.46,-0.2398,-0.0373,0.2024,1143.4584,0.123921,-437.817959,-437.810253,-437.809309,-437.850907,28.591,-1582.826819073,-1592.211843677,-1601.10176368,-1473.739399495
gdb_24330,c1c2c(c[nH]1)CC=CC2,3.50707,1.53334,1.08085,1.8371,83.32,-0.1951,0.0416,0.2367,1087.6529,0.151545,-364.868499,-364.861342,-364.860398,-364.900115,28.918,-1887.550209545,-1899.0580970961,-1909.134009109,-1764.7680335511
gdb_115950,CCC1OCC2CCC12,3.12129,1.22771,1.01872,1.33,85.14,-0.2463,0.0775,0.3238,1283.5009,0.207541,-388.29553,-388.286774,-388.28583,-388.329399,33.694,-2166.759084077,-2181.706348457,-2194.747240495,-2012.015364677
gdb_120837,OCCC1CN1CC=O,3.98844,0.62183,0.57166,3.9404,77.3,-0.2402,-0.0224,0.2179,1905.8728,0.168065,-440.247398,-440.237097,-440.236153,-440.284368,35.572,-1851.618416696,-1862.9292664211,-1874.191170444,-1718.3129147721
gdb_117584,OCCC(C#N)C1CN1,2.87222,0.90546,0.75596,1.8737,75.56,-0.259,0.0194,0.2783,1512.1733,0.159018,-419.184268,-419.174494,-419.17355,-419.219812,34.5,-1800.075454945,-1810.828449169,-1821.497357187,-1672.508522826
gdb_99658,COC(C#N)C1NC1C,2.28292,1.24219,1.07759,4.2587,76.4,-0.2615,0.0194,0.2809,1247.4879,0.157633,-419.176411,-419.166408,-419.165464,-419.212157,35.047,-1795.145116732,-1805.754411395,-1816.423319413,-1667.704941431
gdb_92478,CC1OC2CCC1CC2,2.3808,1.61115,1.59254,1.3639,83.48,-0.2315,0.0714,0.3029,1050.5557,0.209612,-388.322265,-388.314279,-388.313335,-388.35461,32.558,-2183.5355371921,-2198.965983502,-2212.00687554,-2027.835494076
gdb_10337,CC(=O)C(CO)CO,2.53466,1.63695,1.12182,3.5874,64.6,-0.2479,-0.0199,0.228,1078.6672,0.151322,-422.086743,-422.077198,-422.076254,-422.12144,33.544,-1666.9249477441,-1676.9324612761,-1687.009000798,-1548.0578004011
gdb_93586,OC1CCC(=C1)C1CC1,4.21841,0.89638,0.81774,2.2042,87.06,-0.2243,0.0186,0.2429,1463.6609,0.183551,-387.091743,-387.082978,-387.082034,-387.125628,33.758,-2039.2235274081,-2052.3880387191,-2064.242938747,-1897.8608099241
gdb_86368,CC1OC(C)C1NC=O,2.31012,1.19348,0.93836,2.588,77.15,-0.2525,0.0219,0.2744,1321.0304,0.169648,-440.302162,-440.292325,-440.291381,-440.338452,35.039,-1885.9833195721,-1897.585333473,-1908.847237496,-1752.2511115281
gdb_46027,O=C1CCC(C#C)C1=O,3.15364,1.27968,0.95019,4.2419,72.11,-0.2365,-0.0948,0.1417,1171.8927,0.110797,-420.625912,-420.617617,-420.616673,-420.659261,30.569,-1611.2623894081,-1619.389885976,-1627.686809974,-1509.4201887441
gdb_7538,CC1(CCO)CC1O,4.5567,1.00584,0.9463,1.8882,71.52,-0.2518,0.0782,0.33,1276.4668,0.174888,-386.117645,-386.108026,-386.107082,-386.151796,35.115,-1822.649463711,-1834.388274574,-1845.650806106,-1690.324758354
gdb_100671,CC(O)(CO)C(O)CO,3.01486,0.95001,0.88172,2.1096,70.67,-0.2556,0.058,0.3136,1397.9576,0.179477,-498.486852,-498.475933,-498.474989,-498.522295,40.471,-1877.1304226001,-1888.941396998,-1900.7962970261,-1735.977293122
gdb_17277,CC1OC1CC1CO1,5.95837,0.98909,0.92848,2.4804,68.94,-0.2615,0.0887,0.3501,1273.2692,0.152155,-384.898251,-384.889812,-384.888868,-384.932091,30.078,-1685.3203740791,-1696.022540074,-1706.099079596,-1566.171475195
gdb_103527,CCC1(C)C=CNC1=O,2.38782,1.44186,1.19322,3.0371,80.23,-0.2152,0.0009,0.2161,1151.0999,0.170673,-403.203517,-403.194222,-403.193278,-403.237282,35.141,-1960.75854703,-1972.7012983181,-1983.963202341,-1825.6979024331
gdb_64590,OC1(C=O)C2CCCC12,3.78951,1.12302,1.11665,2.4574,77.6,-0.2471,-0.0299,0.2172,1171.8787,0.159871,-423.040149,-423.031917,-423.030973,-423.073172,31.609,-1870.514595213,-1882.235835824,-1892.904743842,-1741.725903071
gdb_127972,CN=C1ON=C(C)C=C1,4.64803,1.07112,0.88002,3.2117,84.21,-0.2268,-0.0665,0.1602,1314.7119,0.134691,-417.996539,-417.9878,-417.986855,-418.030226,31.72,-1682.616437798,-1692.241798349,-1701.724086848,-1567.255183238
gdb_123182,C1CC1CCOCCO,5.00414,0.52145,0.50744,2.3195,83.88,-0.2595,0.0845,0.344,2236.2547,0.20466,-425.400366,-425.389871,-425.388926,-425.437655,37.378,-2095.8687648381,-2109.7241635581,-2122.7644280871,-1943.015102546
gdb_66642,OC12C3C1C1OC3C2O1,3.53102,1.87355,1.70164,1.4756,61.31,-0.2527,0.0706,0.3233,810.2157,0.114682,-457.722052,-457.716217,-457.715273,-457.751949,24.923,-1534.9152519051,-1544.585793104,-1552.882717102,-1430.650866501
gdb_110932,CCC1C2OC(CO)C12,2.65275,1.09542,0.93759,2.4358,78.66,-0.2416,0.064,0.3055,1359.256,0.181884,-424.176593,-424.167278,-424.166334,-424.211211,34.76,-1955.7918132951,-1968.610567147,-1980.4654671751,-1814.633036236
gdb_27795,CC1=CC(O)=CC(=N)O1,2.03528,1.76067,0.94958,2.901,78.88,-0.202,-0.0291,0.1729,1184.6175,0.124435,-437.93552,-437.927427,-437.926483,-437.968061,31.015,-1656.5974046221,-1665.7395832431,-1674.6295032461,-1547.254588881
gdb_31365,CNc1nc(=O)cco1,2.97826,1.38589,0.95167,6.043,71.51,-0.2348,-0.0259,0.2089,1172.4368,0.113545,-454.00266,-453.994364,-453.99342,-454.036441,29.344,-1550.124187538,-1558.249801579,-1566.546725577,-1447.936856924
gdb_90504,CC1OC2C(C=O)C12C,2.11024,1.39861,1.19671,3.6093,77.46,-0.2305,-0.0209,0.2096,1164.913,0.156871,-422.998713,-422.989591,-422.988646,-423.032487,33.739,-1844.5131322891,-1855.6758898901,-1866.344170399,-1716.195699406
gdb_122693,C(CN=C(C#N)N)CO,3.73404,0.83973,0.73357,7.0234,77.22,-0.2444,-0.0278,0.2165,1514.0993,0.147343,-435.272557,-435.26269,-435.261746,-435.307642,35.363,-1706.873425702,-1716.6788813361,-1726.754793349,-1585.395840919
gdb_4024,CC(C=O)C(C)=NO,3.04281,1.4126,1.09958,2.1285,69.05,-0.2434,-0.0371,0.2064,1093.2304,0.138306,-400.974371,-400.964779,-400.963835,-401.009486,33.093,-1584.4821878151,-1593.57165568,-1603.055199197,-1472.510736873
gdb_85977,CC1CC(C)(O1)C1CN1,2.88211,1.23152,1.07148,2.0606,81.7,-0.2391,0.0781,0.3172,1251.8501,0.193516,-404.318618,-404.309191,-404.308247,-404.352747,35.821,-2032.6428405251,-2046.2798661131,-2058.727762146,-1884.4396474321
gdb_128138,CNc1c(noc1N)N,2.00892,1.78445,1.00229,3.9679,72.42,-0.2025,0.0338,0.2362,1165.2227,0.137009,-451.30804,-451.298901,-451.297957,-451.34171,33.971,-1580.535156205,-1589.908258138,-1599.391174146,-1464.547020154
gdb_103415,CC1C2NC2C1(O)CO,2.52673,1.42255,1.22772,2.9375,74.08,-0.2429,0.0688,0.3118,1114.4471,0.170554,-440.238065,-440.229054,-440.22811,-440.271381,34.938,-1845.7618751991,-1857.8822115341,-1869.144115557,-1710.1634553891
gdb_3893,c1c[nH]ncc1=O,5.82783,2.78506,1.88448,5.3011,55.5,-0.228,-0.0402,0.1878,610.7104,0.081491,-339.459612,-339.454352,-339.453408,-339.488597,19.748,-1154.071254679,-1160.547147559,-1166.473342555,-1080.7556131551
gdb_22381,ON=C1CC2(O)C(O)C12,2.84,1.20651,1.01897,1.3743,69.91,-0.2303,0.0128,0.2431,1175.1911,0.121594,-474.934179,-474.925238,-474.924294,-474.967627,33.41,-1519.08006229,-1527.68948577,-1536.579405773,-1410.05037354
gdb_29820,Cn1cc(ccc1=O)N,3.14092,1.37059,0.96141,4.8152,81.6,-0.1868,-0.0342,0.1526,1184.4304,0.137528,-418.072141,-418.063596,-418.062652,-418.105881,31.72,-1730.057373216,-1739.8044705131,-1749.287386521,-1614.729376633
gdb_4301,Cc1ccoc(=O)c1,3.91479,1.8477,1.26506,4.8961,67.78,-0.234,-0.0516,0.1824,910.1514,0.107749,-382.60904,-382.602157,-382.601213,-382.64018,25.646,-1504.5231085081,-1512.647467531,-1520.352023033,-1410.421858868
gdb_88329,CC1OC1C(=N)NC=O,3.13507,1.02945,0.95433,3.7364,71.54,-0.2569,-0.0301,0.2268,1283.6074,0.135345,-455.159603,-455.150635,-455.149691,-455.193856,32.117,-1648.2647126111,-1657.7457460921,-1667.2286621001,-1533.0026044731
gdb_48253,O=CC(CC#N)C1CN1,2.47547,1.0749,0.81024,3.6288,73.72,-0.2604,-0.0472,0.2132,1375.6874,0.134617,-417.994538,-417.98516,-417.984216,-418.030393,32.227,-1681.360792289,-1690.5851745891,-1700.068090597,-1567.3599772411
gdb_31896,CNc1cnc(o1)C#C,3.76183,1.09413,0.85686,3.6866,84.12,-0.1939,-0.0203,0.1736,1294.945,0.112138,-416.79783,-416.789257,-416.788313,-416.831537,30.925,-1558.267371831,-1566.2197933881,-1574.516717386,-1456.289629223
gdb_120507,COCC1CC(O)C=C1,4.56601,0.75166,0.70175,1.9816,81.74,-0.2459,0.0135,0.2594,1658.4196,0.182,-424.22214,-424.212545,-424.211601,-424.257428,34.975,-1984.3729657181,-1997.0160170501,-2008.870917078,-1843.6346196891
gdb_133387,NC1=NOC(F)=CC1=N,3.32371,1.38209,0.97645,1.6038,66.42,-0.2311,-0.0421,0.189,1080.9628,0.089132,-494.016525,-494.009021,-494.008077,-494.048504,28.502,-1313.660598577,-1320.505466749,-1327.616398737,-1223.492575349
gdb_15180,CCOC=NC1CC1,10.61176,0.68431,0.68322,2.7734,80.42,-0.2261,0.0252,0.2512,1712.8795,0.163732,-365.047521,-365.038385,-365.037441,-365.082487,31.982,-1766.7177040141,-1777.87104898,-1788.540584507,-1641.537816131
gdb_37837,C1C2C3C4=CCC13N2C4,3.09314,2.31334,1.72611,0.8731,82.29,-0.2035,-0.0395,0.1641,829.6713,0.15007,-364.656459,-364.650481,-364.649536,-364.68617,26.601,-1754.493201185,-1766.7409218471,-1776.816206351,-1630.5156205461
gdb_33431,C#CC1(C#C)C2CC1C2,2.1683,1.9541,1.16816,0.7652,85.52,-0.2508,0.0244,0.2752,1058.6579,0.134524,-347.427673,-347.419641,-347.418697,-347.459786,32.198,-1759.8747183691,-1769.9456103101,-1779.428526318,-1644.3980021531
gdb_40629,C1OC1C1C2CC1CC2,3.7967,1.07951,1.05823,1.8107,82.33,-0.2595,0.0914,0.3509,1244.2974,0.185236,-387.055261,-387.047726,-387.046782,-387.087606,30.303,-2016.33074407,-2030.2670914511,-2042.121991479,-1874.001662726
gdb_91323,CC1OC2CC(C)(C)C12,2.5271,1.4555,1.17344,1.6665,85.15,-0.2339,0.0735,0.3074,1186.229,0.20461,-388.265874,-388.256498,-388.255554,-388.299836,36.53,-2148.149677173,-2162.7078859731,-2175.748778011,-1993.46431611
gdb_99271,CCC(=O)OCC(C)O,3.61699,0.7241,0.69583,1.7949,76.09,-0.2699,0.0119,0.2818,1743.1158,0.179348,-461.4076,-461.396595,-461.395651,-461.445476,38.234,-1964.0749320951,-1975.832568228,-1987.687468256,-1824.704555686
gdb_30010,OC1C=CC2=C1OC=C2,3.23696,1.63506,1.13645,1.8441,72.54,-0.2038,-0.0269,0.1769,1012.9643,0.114523,-420.639281,-420.632345,-420.631401,-420.67062,27.26,-1619.6515572291,-1628.631838528,-1636.928762526,-1516.5480634751
gdb_75440,CC1=CCOC(C1)C#C,3.05084,1.16209,0.87195,1.6371,84.79,-0.2389,0.0208,0.2597,1331.8099,0.158137,-385.864895,-385.85601,-385.855065,-385.898277,33.828,-1897.21698569,-1908.5290904331,-1919.197370942,-1768.9095929511
gdb_76210,CC1C(C)(C)CC1(C)O,2.14653,1.31511,1.19449,1.2443,88.5,-0.2493,0.0715,0.3208,1269.7806,0.225665,-389.498661,-389.487753,-389.486809,-389.533223,42.386,-2293.8829948421,-2309.2569653421,-2323.48384939,-2126.2031774071
gdb_58192,CC(C(O)C#N)N(C)C,2.24047,1.24865,1.00889,4.7623,79.62,-0.2417,0.025,0.2667,1288.2844,0.181082,-420.399498,-420.389153,-420.388209,-420.435015,37.868,-1934.791597101,-1946.963389174,-1958.818289202,-1793.836760467
gdb_105545,OCC1(CCO1)C1CO1,2.51371,1.43833,1.12356,2.8309,70.41,-0.2513,0.0659,0.3172,1134.5036,0.158466,-460.113355,-460.104544,-460.1036,-460.147216,32.565,-1779.7761663041,-1791.133451695,-1801.802359713,-1651.257303032
gdb_72022,CC12CC3OC1C1C3N21,2.86883,2.09126,1.86768,0.3668,72.38,-0.2366,0.0875,0.3241,841.6448,0.15044,-401.916872,-401.910608,-401.909664,-401.947045,26.912,-1781.2288496391,-1793.2964752181,-1803.372387231,-1657.285154486
gdb_100524,NC(=O)C(=O)C(O)CO,2.1088,1.46825,0.91417,4.7614,63.46,-0.2535,-0.0906,0.1629,1216.7472,0.122575,-512.198685,-512.189272,-512.188328,-512.23337,34.067,-1548.384105081,-1556.696716804,-1565.586636807,-1439.874621292
gdb_93775,CC1N=C(C)OCC1O,2.41904,1.48637,1.11882,1.4178,76.64,-0.2405,0.0213,0.2617,1172.1576,0.170256,-440.311136,-440.301606,-440.300662,-440.346067,34.976,-1891.614585338,-1903.409244502,-1914.671148525,-1757.029592563
gdb_57125,NC(=O)C(O)C#CC#N,3.50533,0.78645,0.6773,4.4988,73.23,-0.2826,-0.0593,0.2233,1538.3081,0.088033,-452.756442,-452.747394,-452.746449,-452.791298,31.7,-1395.96279649,-1401.839418275,-1408.949722754,-1307.820999823
gdb_115331,CC1CCC(CO)C1O,3.18984,1.03732,0.88544,1.5231,81.43,-0.2559,0.0635,0.3195,1400.4793,0.205789,-425.437759,-425.427628,-425.426684,-425.472949,37.752,-2119.3332088751,-2133.4170208711,-2146.4579129091,-1965.1624051921
gdb_91791,CN1CC2NC2(C)C1=O,2.63831,1.6479,1.16132,3.8314,76.89,-0.2297,0.0273,0.257,1100.5202,0.160141,-419.232142,-419.223391,-419.222447,-419.265277,32.577,-1830.116820811,-1841.511756742,-1852.18066476,-1701.038219511
gdb_58583,CC(C)C1(C)COCO1,2.3428,1.44799,1.21686,1.2291,80.58,-0.2524,0.0774,0.3298,1181.2786,0.204794,-425.437509,-425.427639,-425.426694,-425.471942,37.236,-2119.176331625,-2133.4239234701,-2146.464187999,-1964.5305036291
gdb_37620,C1C2C=CC3C4C2C4N13,2.90932,2.3159,2.07198,1.3378,77.35,-0.2241,0.0143,0.2384,788.1999,0.152652,-364.778039,-364.772551,-364.771607,-364.807366,25.155,-1830.785745405,-1843.3409454771,-1853.41685749,-1706.5672013101
gdb_65148,CC1(CN1)C1CC(=O)N1,4.01343,0.97089,0.95542,3.8396,76.38,-0.2468,0.0338,0.2807,1296.0941,0.15945,-419.205807,-419.19702,-419.196076,-419.239704,33.162,-1813.591371296,-1824.9637169031,-1835.632624921,-1684.9909318541
gdb_50615,C1CN(C(=C1)C=O)C=O,1.96865,1.80717,0.95328,5.3269,77.18,-0.2288,-0.0738,0.155,1166.8272,0.124548,-437.934097,-437.925795,-437.92485,-437.96792,29.357,-1655.7044593151,-1664.715488555,-1673.604781049,-1547.166110112
gdb_3207,CC1N2CC2C1=O,3.58909,3.24991,2.02581,2.0706,57.86,-0.242,-0.0232,0.2189,655.1656,0.1133,-324.547957,-324.54159,-324.540646,-324.578035,23.622,-1357.770088714,-1366.217614872,-1373.922797883,-1265.391978788
gdb_69828,CC12CCC3NC3C1N2,3.05093,1.5243,1.2215,2.8927,81.45,-0.2251,0.0664,0.2915,1091.1269,0.185759,-383.240534,-383.232733,-383.231789,-383.272271,32.044,-1971.7161091881,-1985.4849116661,-1997.339811694,-1828.6453122061
gdb_133416,C#Cc1ncc(nn1)F,6.17722,1.04834,0.89624,2.281,69.83,-0.2579,-0.0904,0.1675,1146.7554,0.064791,-455.65915,-455.652228,-455.651284,-455.690818,25.523,-1226.423042379,-1231.85664281,-1237.781582788,-1149.686849296
gdb_125813,CC1=NOC=C1C1CN1,2.91612,1.33284,0.9711,1.9358,73.9,-0.2488,-0.0098,0.239,1191.0263,0.136752,-417.977381,-417.969154,-417.96821,-418.011574,29.815,-1670.594620376,-1680.541265535,-1690.024181543,-1555.55088537
gdb_66991,OC12C3OC(OC13)C2=O,2.64153,2.08186,1.59514,1.2596,55.71,-0.241,-0.0432,0.1978,825.7052,0.088996,-493.669405,-493.662717,-493.661773,-493.700475,25.84,-1365.5455527331,-1372.903095758,-1380.014027746,-1275.1321734861
gdb_50221,O=CC1NC2C3OC2C13,4.28431,1.21205,1.09802,2.3439,68.45,-0.2337,-0.0296,0.2041,1078.3696,0.124852,-437.811575,-437.804618,-437.803674,-437.843641,26.937,-1578.820801617,-1588.675830462,-1597.565750465,-1469.179919101
gdb_113476,OCC1CC11CN2CC12,2.70573,1.32296,1.0993,2.6767,78.91,-0.2238,0.066,0.2898,1175.3373,0.171192,-403.074561,-403.066034,-403.06509,-403.107903,32.791,-1879.8374964261,-1892.2621746261,-1903.524078649,-1744.5114155221
gdb_81391,CC1C2CC1C(C2)C#N,3.94203,1.11981,1.06412,4.381,83.06,-0.3003,0.0353,0.3356,1205.673,0.173414,-366.025319,-366.017387,-366.016443,-366.05759,31.353,-1985.6135510111,-1998.4122245751,-2009.674128598,-1849.8714316401
gdb_110562,CCC1C2N3CC2(C)C13,3.45712,1.13666,1.00789,1.7989,87.15,-0.2243,0.0901,0.3143,1308.4988,0.193762,-367.125761,-367.116996,-367.116052,-367.159043,34.093,-2048.299190075,-2062.35225413,-2074.800150163,-1899.820520531
gdb_78393,CC1C2C1N1C2C1(C)C,3.73858,1.18377,1.04513,1.4945,86.74,-0.2102,0.0634,0.2736,1260.6823,0.192994,-367.123331,-367.114293,-367.113348,-367.156255,35.905,-2046.774343205,-2060.656097303,-2073.103365827,-1898.071025439
gdb_85114,CN1CC(=O)C1(C)C#N,1.9148,1.66665,1.32789,3.6549,74.12,-0.2519,-0.05,0.2019,1071.9112,0.133357,-418.010979,-418.001573,-418.000629,-418.045058,33.539,-1691.6776677581,-1700.884479806,-1710.367395814,-1576.562396726
gdb_128749,COC=Nc1c[nH]nc1,6.75535,0.72966,0.66675,1.63,79.75,-0.2091,-0.0017,0.2074,1621.5264,0.125109,-434.074089,-434.065442,-434.064498,-434.108926,29.928,-1582.6755894041,-1591.46950053,-1600.359420533,-1474.4133441611
gdb_5674,c1coc2c1cco2,5.42357,2.26857,1.59952,1.289,60.16,-0.2089,0.0154,0.2243,721.1878,0.086649,-381.361684,-381.35637,-381.355426,-381.390932,21.154,-1349.6476122181,-1356.9794273741,-1363.497990866,-1267.7300773221
gdb_62997,CC1(O)C2NC2C1C=O,2.18241,1.59407,1.2371,2.8024,72.44,-0.2297,-0.0232,0.2065,1074.0251,0.145393,-439.043138,-439.034229,-439.033285,-439.077128,33.434,-1723.78604827,-1734.193285035,-1744.269197048,-1601.9815312981
gdb_96227,CN1CCNC=CC1=O,2.58832,1.5634,1.02598,5.7623,81.15,-0.2054,-0.0005,0.2049,1159.6926,0.161513,-419.245006,-419.236095,-419.235151,-419.278942,32.616,-1838.189096587,-1849.483631078,-1860.152539096,-1709.613129996
gdb_103672,CCC1(O)CC(C1)C#N,3.85863,0.8756,0.83177,5.1885,80.27,-0.2737,0.0315,0.3051,1445.9048,0.169903,-403.161413,-403.151885,-403.150941,-403.195738,35.693,-1934.337908094,-1946.134449785,-1957.396353808,-1799.628668537
gdb_1503,C(CO)C(=O)C#N,6.80956,1.31033,1.11394,3.686,52.1,-0.2876,-0.0886,0.1989,961.0852,0.08802,-360.524672,-360.516949,-360.516005,-360.557263,25.389,-1206.8253088001,-1212.6441997571,-1219.163390758,-1129.139067091
gdb_17945,CC12C3CCC1OC23,3.22185,2.20217,2.05702,1.8233,70.2,-0.2197,0.0895,0.3092,790.9168,0.155444,-347.778944,-347.772233,-347.771289,-347.809421,26.896,-1747.1300105791,-1758.9171396351,-1768.993679157,-1626.1268226
gdb_28064,Cc1nc(co1)OC=O,4.87427,0.92456,0.78491,4.438,66.93,-0.241,-0.0123,0.2287,1364.0402,0.09988,-473.879105,-473.870818,-473.869874,-473.913331,28.353,-1484.863251538,-1492.105960416,-1499.809888409,-1389.692726562
gdb_42756,O=C1C2CC1(CC#N)N2,2.89102,1.33549,1.13441,4.7483,70.3,-0.2621,-0.0117,0.2504,1081.2453,0.112966,-416.765996,-416.758197,-416.757253,-416.799082,28.518,-1538.291250325,-1546.729363848,-1555.026287846,-1435.9238246281
gdb_19386,O=C1C2NC2C11CC1,3.14594,2.30341,1.59822,3.6722,66.64,-0.2354,-0.0177,0.2176,810.7841,0.119063,-362.611384,-362.604629,-362.603685,-362.642252,25.937,-1493.723051109,-1502.816284028,-1511.113835535,-1392.713554888
gdb_50616,C1CN(C(=N1)C=O)C=O,2.09199,1.80226,0.99328,5.6663,70.81,-0.2588,-0.0704,0.1884,1122.2143,0.112594,-453.979231,-453.970892,-453.969948,-454.013484,28.525,-1535.422279177,-1543.520910331,-1551.817834329,-1433.531132811
gdb_8566,O=C1CC2CC(C2)N1,4.05084,1.9589,1.67455,3.8449,67.71,-0.2362,0.031,0.2671,813.015,0.145439,-363.896115,-363.889681,-363.888737,-363.926641,26.004,-1672.0516962741,-1683.12346507,-1692.607008587,-1557.4566302031
gdb_53158,CC#CC1C2CN1C2C,4.59005,0.83672,0.77781,1.6024,91.1,-0.2221,0.0352,0.2574,1558.8497,0.17025,-365.909053,-365.899771,-365.898827,-365.944372,33.929,-1912.655589617,-1924.6071260311,-1935.869030054,-1778.8261176781
gdb_26846,CC1=C(C)C=CC(=N)O1,2.85604,1.43482,0.96645,3.8274,86.96,-0.203,-0.0387,0.1643,1211.8876,0.147314,-401.998771,-401.9899,-401.988955,-402.032661,32.662,-1832.6212092301,-1843.0529188461,-1853.12820335,-1711.0099650301
gdb_121299,COCC1CCC=CC1,4.00735,0.84598,0.73178,1.1023,88.43,-0.2339,0.0336,0.2675,1614.2776,0.206722,-388.301537,-388.292138,-388.291194,-388.336089,35.143,-2170.52853064,-2185.0723067331,-2198.113198771,-2016.2133998871
gdb_84585,CC1C=CC2OC(=N)C12,2.3696,1.93425,1.24512,2.6548,77.3,-0.2568,-0.0044,0.2525,1022.7751,0.149239,-401.963273,-401.955631,-401.954687,-401.995462,29.78,-1810.3458947481,-1821.548812925,-1831.624724938,-1687.667257739
gdb_48329,C#CCC1(CCC1)C=O,2.21842,1.34742,1.0565,2.5757,81.23,-0.2488,-0.0242,0.2246,1216.2581,0.156669,-385.856103,-385.846637,-385.845693,-385.890977,34.529,-1891.6999265621,-1902.647448576,-1913.316356594,-1764.3287772511
gdb_41911,C1CC2CCC3C1C3C2,2.08804,2.03163,1.74591,0.065,86.58,-0.2513,0.0716,0.3229,985.5678,0.212051,-351.179281,-351.172191,-351.171247,-351.210396,30.381,-2230.487643099,-2246.4809649821,-2259.52185702,-2074.2717875851
gdb_126292,CCC1=CC(=O)N=NO1,1.69085,0.95486,0.61724,3.4424,69.06,-0.2535,-0.051,0.2026,1702.3199,0.1051,-454.020226,-454.008192,-454.007248,-454.065222,35.7,-1561.147010632,-1566.9269960311,-1575.2239200291,-1465.9971934531
gdb_10276,CNC(=[NH+]C)C([O-])=O,2.45191,1.94395,1.09939,8.705,65.36,-0.2225,-0.0307,0.1918,1049.1304,0.129567,-417.093603,-417.084606,-417.083662,-417.127597,30.867,-1510.697169559,-1519.2708250261,-1528.161372538,-1404.399654995
gdb_34992,N#CC1C2CC3CC3N12,2.71806,1.6758,1.44213,3.3031,75.22,-0.2501,0.0047,0.2548,958.9348,0.138116,-380.836989,-380.829858,-380.828914,-380.868524,28.291,-1719.1732296111,-1729.8082521431,-1739.291168151,-1602.717599355
gdb_132062,c1[nH]c(=O)c(c(n1)N)F,2.39878,1.89396,1.05888,3.9695,65.87,-0.2152,-0.03,0.1852,1014.4452,0.090933,-494.099833,-494.092476,-494.091532,-494.13154,28.013,-1365.937118349,-1372.874230344,-1379.985162332,-1275.598412673
gdb_103193,CCC1(C)C2C3C1CN23,3.18351,1.34578,1.24926,1.8369,84.35,-0.2339,0.0795,0.3133,1135.6468,0.194535,-367.147902,-367.139432,-367.138487,-367.180482,33.923,-2062.192866844,-2076.4310460541,-2088.878314578,-1913.2736859821
gdb_18846,O=C1C2C3N=CN1C23,4.30057,2.54356,2.10254,3.0767,57.02,-0.2531,-0.0449,0.2081,640.5525,0.085636,-377.49107,-377.485775,-377.484831,-377.520343,20.932,-1269.963381853,-1277.306492171,-1283.825055663,-1187.7013445161
gdb_102932,CCC(CNC=O)C#N,2.42179,0.97091,0.79688,2.3487,76.83,-0.2638,0.0146,0.2784,1488.1273,0.158454,-419.257414,-419.247137,-419.246193,-419.294325,35.329,-1845.975228259,-1856.4125854561,-1867.0814934741,-1719.2661009431
gdb_72674,CC12COC1(CN2)C#C,2.3582,1.50837,1.4468,1.1923,78.49,-0.2265,0.0135,0.24,1041.8136,0.146003,-401.869754,-401.861081,-401.860137,-401.902842,33.117,-1751.6618805771,-1762.217836975,-1772.293748988,-1629.5473741591
gdb_131491,OC1CC1C1=NOC=C1,3.91682,1.13439,0.99636,2.0638,71.17,-0.2491,-0.0067,0.2425,1173.8971,0.124943,-437.859554,-437.851938,-437.850994,-437.892131,28.925,-1608.928055928,-1618.369556342,-1627.259476345,-1499.607830511
gdb_3320,COC1CC2CC12,6.06086,1.95939,1.75963,1.0901,64.25,-0.2428,0.0861,0.3289,773.7766,0.148655,-309.676719,-309.66985,-309.668906,-309.707505,25.669,-1586.830954002,-1597.629756383,-1607.113927409,-1475.148784709
gdb_5273,CC(=O)c1ccc[nH]1,4.83891,1.59645,1.20942,1.9588,71.89,-0.2235,-0.0359,0.1876,955.0463,0.120054,-362.733999,-362.726638,-362.725694,-362.766112,26.806,-1570.665067144,-1579.378029609,-1587.675581116,-1470.436819628
gdb_16473,OC12COC3C1OC23,3.3183,2.84744,1.86383,0.2713,55.93,-0.2465,0.052,0.2984,696.2013,0.107735,-419.5982,-419.592398,-419.591453,-419.627774,23.75,-1361.0450581851,-1369.847126928,-1377.551054921,-1265.705105779
gdb_116585,CCN=C1NC=NC1C,3.32136,1.0195,0.81734,2.9505,84.52,-0.2251,-0.004,0.2211,1448.5426,0.1708,-399.36043,-399.350806,-399.349862,-399.395834,34.584,-1898.347756908,-1910.083430226,-1921.345334249,-1763.955409396
gdb_39086,C1C2CCC11CC=CC21,3.36109,1.67119,1.43303,0.1687,86.45,-0.2361,0.0224,0.2585,989.6097,0.186912,-349.950698,-349.94412,-349.943176,-349.981067,29.043,-2087.392373266,-2101.9298742691,-2113.784774297,-1944.0793578101
gdb_83180,CN1C2COC(=N)CC12,2.58948,1.51508,1.40067,2.398,76.85,-0.2293,0.0248,0.2541,1036.0811,0.160489,-419.187327,-419.178889,-419.177944,-419.220769,31.401,-1801.995004976,-1813.586351224,-1824.254631733,-1673.109048939
gdb_62009,NC(CNC(N)=O)C#N,4.45012,0.79766,0.7145,6.4077,70.24,-0.2434,0.0274,0.2708,1515.9487,0.136532,-451.367797,-451.357796,-451.356852,-451.403468,35.434,-1618.033211518,-1626.865400693,-1636.348316701,-1503.300720976
gdb_120028,CC1OC(C)C1CCO,2.31909,1.0217,0.80393,2.2506,82.1,-0.2391,0.0744,0.3135,1511.6308,0.203852,-425.411699,-425.401072,-425.400128,-425.448282,38.341,-2102.9803243351,-2116.752891867,-2129.793783905,-1949.683640689
gdb_110397,COC1C2C3C(O)C2C13,5.57597,0.95521,0.94256,1.8193,76.22,-0.2495,0.0712,0.3207,1298.7123,0.158591,-422.932443,-422.92424,-422.923296,-422.965356,31.342,-1802.928110859,-1814.667549231,-1825.336457249,-1674.070392727
gdb_67207,OC12C3NC1C(C#N)C23,2.97029,1.5025,1.22585,4.5787,69.48,-0.2426,0.0281,0.2707,1003.5092,0.113716,-416.739381,-416.732193,-416.731249,-416.771013,28.084,-1521.59009829,-1530.4116198121,-1538.70854381,-1418.310274507
gdb_67190,OC12C3NC1C(=O)NC23,3.09895,1.53285,1.48515,3.5897,64.88,-0.2213,0.0129,0.2342,922.6576,0.114604,-453.919797,-453.912896,-453.911952,-453.95082,27.794,-1498.1269092711,-1507.1278983671,-1515.424822365,-1394.2089088351
gdb_16759,OCC1=CC2NC2C1,5.10374,1.37049,1.19354,1.8853,69.67,-0.2278,0.0148,0.2426,1012.5851,0.143632,-363.836979,-363.829752,-363.828808,-363.868511,27.833,-1634.94332405,-1645.517478209,-1655.001021726,-1520.9795320331
gdb_17777,O=CNC1C2CC1O2,5.66487,1.27016,1.16869,4.3247,63.58,-0.2519,0.0195,0.2714,1005.4186,0.119012,-399.74401,-399.737006,-399.736062,-399.77656,25.737,-1440.27120698,-1449.2075626491,-1457.505114156,-1340.0611572251
gdb_50128,O=CN1CC2(CC12)C#C,5.01769,0.96906,0.88566,3.5957,79.99,-0.2394,0.0105,0.2499,1278.5441,0.123114,-400.698691,-400.690449,-400.689505,-400.731836,30.787,-1644.660928424,-1653.7102357131,-1662.600155716,-1535.953151791
gdb_124186,CC#CCc1conn1,5.11529,0.77862,0.68144,4.1891,74.39,-0.2599,-0.0379,0.222,1577.2139,0.111022,-416.763251,-416.75444,-416.753496,-416.79914,29.915,-1536.5687381201,-1544.3718125351,-1552.668736533,-1435.9602201501
gdb_40343,C1NC1C12C3CN1CC23,3.77777,1.30973,1.24158,1.1308,79.21,-0.2211,0.0707,0.2918,1082.472,0.161714,-381.960143,-381.952838,-381.951894,-381.992311,28.918,-1796.1108530831,-1808.413794537,-1819.082702555,-1666.681474252
gdb_97746,OCC#CC1C2CC1O2,5.17702,0.71576,0.67696,2.803,78.93,-0.2392,0.0248,0.264,1641.0547,0.134546,-421.709063,-421.700354,-421.69941,-421.744933,31.198,-1663.0977703531,-1672.7425836831,-1682.225499691,-1549.466558106
gdb_68011,CC12CC(C)(O1)C(=O)C2,2.76681,1.5964,1.21681,2.8861,75.66,-0.2275,-0.0143,0.2132,1076.6104,0.157617,-423.04235,-423.0338,-423.032856,-423.074991,33.244,-1871.8957425221,-1883.417435271,-1894.086343289,-1742.8673419421
gdb_2440,C1C2CC=CC1O2,4.28774,3.50844,2.72222,1.692,60.22,-0.2333,0.0066,0.2399,571.8519,0.127757,-308.500974,-308.49576,-308.494815,-308.529551,21.462,-1476.892004711,-1486.9522289991,-1495.249780506,-1377.1946298091
gdb_69742,OC12CC1C1C=CCC21,3.26787,1.52986,1.31998,1.1816,78.96,-0.2375,0.025,0.2626,1013.5605,0.16068,-385.86457,-385.857172,-385.856228,-385.895971,30.45,-1897.0130452651,-1909.258255891,-1919.927163909,-1767.462557197
gdb_95944,CC1COCC1(O)C=O,2.11951,1.52569,1.28612,1.679,71.15,-0.2575,-0.0363,0.2212,1094.6267,0.157823,-460.1735,-460.164295,-460.163351,-460.207587,33.85,-1817.5176951091,-1828.627741954,-1839.296649972,-1689.1406488711
gdb_4804,c1c(nc([nH]1)CO)N,6.52018,1.27492,1.08076,2.3448,64.67,-0.1776,0.0393,0.2169,1045.8651,0.120515,-396.011062,-396.003109,-396.002165,-396.043543,28.896,-1446.973630609,-1455.313852728,-1463.611404235,-1346.360092567
gdb_46465,O=C1OCC2(OC12)C#C,4.2351,1.19784,1.08023,4.2892,65.35,-0.2667,-0.0281,0.2386,1070.9974,0.088121,-456.538413,-456.531048,-456.530104,-456.57038,27.552,-1420.0227465681,-1426.9560935091,-1434.067025497,-1330.4282665661
gdb_36089,C#CCC12CC(CC1)O2,3.58702,1.19597,1.10155,1.8963,80.06,-0.2447,0.0508,0.2955,1166.0799,0.159333,-385.841231,-385.833192,-385.832248,-385.873886,31.877,-1882.3676127141,-1894.2105900711,-1904.879498089,-1753.6040209321
gdb_100079,CC(C)(CO)OC(=O)N,3.22886,0.98363,0.90766,3.5847,71.82,-0.26,0.058,0.318,1356.981,0.167791,-477.470201,-477.459372,-477.458428,-477.505719,39.335,-1854.7534516601,-1865.732349124,-1876.9942531471,-1720.2807829961
gdb_79766,OC1C2C3CN4C(C23)C14,2.73256,1.97281,1.8068,2.0119,72.15,-0.2302,0.0577,0.2879,859.1355,0.151291,-401.925639,-401.919116,-401.918172,-401.956237,27.348,-1786.730221042,-1798.63532179,-1808.711233803,-1663.0532172141
gdb_5596,c1coc(c1CO)N,3.56829,1.84857,1.27817,1.5707,64.04,-0.1829,0.033,0.2159,912.3303,0.120148,-399.818967,-399.8115,-399.810556,-399.8506,28.205,-1487.307399093,-1495.953218095,-1504.250769602,-1386.521923585
gdb_28442,Cc1ccc(cc1C)O,2.98708,1.30138,0.9167,1.0049,87.38,-0.2077,0.0074,0.2151,1272.6053,0.159608,-385.973638,-385.964923,-385.963979,-386.006501,33.74,-1965.454196877,-1976.8729781501,-1987.541886168,-1836.8211269671
gdb_53118,CC#CC1C(O)CC1O,2.08968,1.24301,0.88413,1.4838,80.57,-0.2425,0.0469,0.2894,1368.9834,0.156941,-422.985562,-422.975419,-422.974475,-423.021833,36.132,-1836.2607614301,-1846.7828323421,-1857.45174036,-1709.5102185201
gdb_125799,Cc1c2c(nco2)on1,3.55017,1.66826,1.14301,3.6462,65.65,-0.2513,-0.0423,0.209,980.1865,0.091062,-452.738017,-452.731404,-452.73046,-452.769195,24.718,-1384.4009431651,-1391.805549365,-1398.916481353,-1293.951168396
gdb_92008,OC1CC2CC2C1C=O,2.68479,1.39544,1.15904,3.8232,75.2,-0.2361,-0.0133,0.2228,1114.3629,0.159707,-423.030256,-423.021932,-423.020988,-423.063446,31.888,-1864.3066486761,-1875.970158459,-1886.639066477,-1735.6227505371
gdb_121287,CCOC1OCC=C1C,2.64145,1.12092,0.86528,0.8849,82.36,-0.2419,0.0192,0.2611,1424.0317,0.181039,-424.239609,-424.229814,-424.22887,-424.274976,35.1,-1995.334920439,-2007.852469971,-2019.707369999,-1854.646147621
gdb_133637,C(CC#N)CC(F)(F)F,4.34133,0.62031,0.60681,3.3305,58.92,-0.3301,0.0243,0.3544,1714.9619,0.108582,-548.343218,-548.334174,-548.33323,-548.378625,31.19,-1485.733606521,-1493.38984383,-1501.686767828,-1384.8803600411
gdb_62269,CC1(C#C)C2C3C1CN23,2.83866,1.70395,1.34847,1.7552,80.46,-0.2405,0.0382,0.2787,994.8861,0.147082,-364.708452,-364.700674,-364.69973,-364.740198,31.348,-1787.1192766221,-1798.2374810841,-1808.313393097,-1664.4186767981
gdb_117412,CCCC(=O)OCC#N,5.49408,0.60343,0.55108,3.1167,74.86,-0.2921,-0.0058,0.2863,1959.7422,0.145088,-439.135249,-439.124966,-439.124022,-439.173266,34.383,-1781.5865297691,-1791.131569168,-1801.2074811811,-1662.3089915401
gdb_114796,COC1CC2OC=NC12,3.56563,1.26535,1.11539,2.5243,71.85,-0.2446,0.0192,0.2638,1131.5678,0.14856,-439.070366,-439.062487,-439.061543,-439.103387,29.325,-1740.8718633221,-1751.925434357,-1762.00134637,-1618.4592901291
gdb_113331,CNC1(CC1CO)C#N,2.47179,1.05548,0.84956,3.4605,77.46,-0.2377,0.0247,0.2624,1398.5105,0.157915,-419.181423,-419.171265,-419.170321,-419.217042,36.137,-1798.29019184,-1808.8022226081,-1819.471130626,-1670.770322896
gdb_18617,CC1C2CCC(=O)C12,2.95056,1.97428,1.67054,3.2255,71.35,-0.2328,-0.0096,0.2232,873.7663,0.154828,-347.830101,-347.822643,-347.821699,-347.861834,28.51,-1779.2314884921,-1790.5498683251,-1800.626407847,-1659.016451817
gdb_45702,C1CC2=CCC(=O)N2C1,2.96056,1.63557,1.09261,3.9093,78.86,-0.2028,0.0039,0.2067,1088.3321,0.150442,-402.013931,-402.006487,-402.005543,-402.045944,28.904,-1842.1342456701,-1853.461410629,-1863.537322642,-1719.345167077
gdb_8149,CC12CC(O)CC1N2,3.68102,1.75502,1.59455,2.6454,70.67,-0.228,0.068,0.2961,898.8208,0.167082,-365.058859,-365.051309,-365.050364,-365.090058,30.065,-1773.832401056,-1785.9809752961,-1796.649883314,-1646.28868677
gdb_57047,CC(C#C)C1OCC1C,2.3392,1.32714,0.94512,1.3661,84.13,-0.2446,0.0492,0.2938,1301.8866,0.180507,-387.044415,-387.034444,-387.0335,-387.079578,36.728,-2009.5247814561,-2021.9325169131,-2033.787416941,-1868.9640204741
gdb_74898,CC1=CC2NC2CC=C1,2.74735,1.48444,1.0556,1.3902,88.0,-0.2172,-0.0163,0.2009,1179.0261,0.173003,-366.002667,-365.99462,-365.993676,-366.034915,32.062,-1971.399217143,-1984.125727172,-1995.387631195,-1835.6426650651
gdb_94968,OC1COC2C1NC2=N,3.51873,1.38113,1.17692,4.0835,69.5,-0.2351,0.0276,0.2628,1048.9101,0.137157,-455.127838,-455.119927,-455.118983,-455.160333,30.214,-1628.3318892261,-1638.4761997201,-1647.959115728,-1511.966620266
gdb_40459,C1CN1C12CC3C1N3C2,3.9942,1.35211,1.25625,1.6201,78.61,-0.2191,0.0757,0.2948,1054.0262,0.160743,-381.962708,-381.955506,-381.954561,-381.994551,29.113,-1797.7204136681,-1810.0879885491,-1820.756269058,-1668.087094412
gdb_72343,OC12CC=CC1C1OC21,2.32439,2.10939,1.57369,1.8566,71.53,-0.2403,0.0236,0.2639,903.6174,0.136136,-421.786398,-421.779283,-421.778339,-421.817503,29.075,-1711.6261788681,-1722.2712415441,-1731.754157552,-1595.0048862361
gdb_77575,CC12CC1C1(CO1)C2O,2.8362,1.43052,1.23308,2.2924,75.78,-0.2523,0.0763,0.3286,1095.245,0.158004,-422.976785,-422.968218,-422.967274,-423.009614,33.196,-1830.7531149371,-1842.2641400331,-1852.933048051,-1701.8426860491
gdb_20610,Cc1c(nno1)C#N,3.56899,1.98357,1.28517,4.0799,59.93,-0.2895,-0.0682,0.2212,852.2028,0.071477,-393.579293,-393.572357,-393.571412,-393.610789,24.023,-1176.719937016,-1182.144124812,-1188.06906479,-1102.2302261531
gdb_5735,c1cn2c(c1N)CC2,3.88315,2.07387,1.38217,1.5633,73.47,-0.1696,0.0535,0.2231,875.8369,0.133094,-342.776524,-342.769355,-342.768411,-342.80813,26.939,-1585.078948874,-1594.8009458111,-1603.691493323,-1477.794990162
gdb_50913,O=CCC(C#C)C1CO1,2.41925,1.2416,0.91797,3.2209,74.87,-0.2482,-0.0165,0.2318,1257.3629,0.132639,-421.770649,-421.761367,-421.760423,-421.805408,33.222,-1701.7435396271,-1711.0287903001,-1720.511706308,-1587.415164881
gdb_133824,OC12C3C1C1=CC2=CC31,3.59188,2.06679,1.80954,1.9951,74.23,-0.202,-0.0477,0.1543,780.4107,0.112028,-383.278788,-383.272589,-383.271645,-383.308872,26.146,-1530.1148080551,-1539.5581909961,-1547.855114994,-1426.479814178
gdb_47014,N=C1OCC2OCC2=C1,3.95912,1.34864,1.05032,1.8905,75.07,-0.254,-0.0407,0.2133,1087.678,0.126252,-437.867352,-437.860286,-437.859341,-437.898909,27.418,-1613.82137111,-1623.608001474,-1632.497293968,-1503.861086513
gdb_62597,CC1(O)C2C3C2N2C3C12,3.10483,1.73508,1.69653,2.3199,72.48,-0.2238,0.0609,0.2846,897.4926,0.148088,-401.885187,-401.877953,-401.877009,-401.916262,29.849,-1761.346226974,-1772.805168823,-1782.881080836,-1637.9685449391
gdb_50710,O=CC1CC=CCCO1,3.15594,1.18794,0.90295,2.8166,77.81,-0.2425,-0.0279,0.2146,1272.6608,0.159105,-423.03585,-423.027313,-423.026369,-423.069536,31.728,-1867.8169340221,-1879.3467843881,-1890.015692406,-1739.4442803471
gdb_84890,OC1C=CCCC11CO1,2.21597,1.76771,1.24881,2.1625,76.39,-0.2501,0.0075,0.2576,1062.829,0.159864,-423.017214,-423.008974,-423.00803,-423.049901,32.053,-1856.1226762981,-1867.8388968371,-1878.507804855,-1727.1231411321
gdb_67139,CC12C3CN1C2(C)C3=O,2.17842,1.8263,1.47808,2.5642,76.63,-0.2298,-0.002,0.2277,1004.1259,0.146601,-401.91474,-401.906318,-401.905374,-401.947496,31.726,-1779.891000451,-1790.6044616081,-1800.680373621,-1657.568161045
gdb_116493,CCC1CCCCCC1,2.55068,1.06886,0.83356,0.0459,95.55,-0.2906,0.0808,0.3713,1535.9123,0.254668,-353.58337,-353.573478,-353.572534,-353.618077,38.412,-2483.371887572,-2501.1611402131,-2516.574016271,-2302.6681208421
gdb_122334,C1COC(=N1)CCCO,4.95205,0.66382,0.6269,1.1233,77.5,-0.2397,0.0304,0.2701,1803.7397,0.171249,-440.301479,-440.291784,-440.29084,-440.33778,33.491,-1885.554730925,-1897.245851104,-1908.507755127,-1751.82942548
gdb_26011,c1c[nH]cc1CC(=O)N,4.45958,0.91881,0.88083,5.5711,75.09,-0.2119,0.0331,0.2449,1325.1376,0.137486,-418.081052,-418.07234,-418.071396,-418.116335,31.951,-1735.649105915,-1745.291409209,-1754.774325217,-1621.289355719
gdb_5198,c1c(nco1)NC=O,6.01175,1.50094,1.20107,2.1054,57.62,-0.2291,-0.0112,0.2179,902.9332,0.085822,-414.713562,-414.707165,-414.706221,-414.744531,23.01,-1272.9032615181,-1279.554229409,-1286.072792901,-1191.449455773
gdb_5660,c1[nH]c2c(n1)ocn2,5.57876,2.35948,1.65817,2.5917,56.85,-0.2204,-0.0135,0.2069,683.9873,0.076557,-393.611905,-393.606784,-393.60584,-393.641016,19.802,-1197.184260524,-1203.747377155,-1209.672944642,-1121.197940696
gdb_111929,CCC1N=C2OC3C1C23,4.06108,1.24883,1.14384,3.43,77.4,-0.2177,-0.0558,0.1619,1122.1924,0.145882,-401.813496,-401.805727,-401.804782,-401.8458,30.496,-1716.359479255,-1727.482703789,-1737.557988293,-1593.753005781
gdb_20142,C1OC1C1CC2OC12,5.29421,1.4055,1.26549,2.6139,64.31,-0.2557,0.0785,0.3342,961.3747,0.130318,-383.669609,-383.662716,-383.661772,-383.701169,25.868,-1542.188081215,-1552.083270636,-1560.973818148,-1434.979423583
gdb_22678,C#CC(=NO)CC1CC1,2.95574,0.99486,0.79407,0.3741,83.16,-0.2387,-0.0322,0.2065,1436.7426,0.145142,-401.859104,-401.849557,-401.848613,-401.894376,34.995,-1744.978909727,-1754.986423259,-1765.062335272,-1624.234882965
gdb_79567,CC12CN1C1C(O)C21O,2.3816,1.74552,1.29871,1.9234,71.95,-0.2178,0.0594,0.2771,1027.9967,0.145439,-438.982653,-438.973956,-438.973012,-439.015236,33.943,-1685.8311664051,-1696.371435078,-1706.447347091,-1563.1437442701
gdb_83038,CC1C2N1CC=CC2=O,2.41128,1.62682,1.10215,3.471,79.83,-0.2329,-0.0518,0.1811,1123.3961,0.148412,-401.958279,-401.950322,-401.949378,-401.990668,30.611,-1807.212114802,-1818.2173676441,-1828.293279657,-1684.6589795931
gdb_64260,CC1(C)COC2CC1C2,2.52792,1.53998,1.48825,1.3993,84.08,-0.2332,0.0788,0.3121,1070.7881,0.207415,-388.282869,-388.274593,-388.273649,-388.314821,34.424,-2158.8141926281,-2174.062661328,-2187.103553366,-2002.867538475
gdb_79797,CC12C3CC=C1C(O)C23,2.47664,1.78168,1.34756,1.8872,82.93,-0.2161,-0.036,0.1801,1020.6321,0.158813,-385.793719,-385.785798,-385.784854,-385.825558,31.887,-1852.5534051061,-1864.4704285251,-1875.139336543,-1723.2777659801
gdb_78842,OC1C2C3C2C1C3C=O,3.4449,1.33275,1.18786,1.8915,71.89,-0.2446,-0.0186,0.226,1057.5373,0.135638,-421.776838,-421.769218,-421.768274,-421.809136,29.309,-1705.6271928281,-1715.9553634591,-1725.438279467,-1589.7545184331
gdb_107441,OCC12CC1CC1OC21,3.01011,1.38532,1.18018,1.9545,73.88,-0.2573,0.0759,0.3332,1098.1786,0.160187,-422.997587,-422.98974,-422.988796,-423.029888,31.076,-1843.8065571551,-1855.769388731,-1866.438296749,-1714.5648035151
gdb_59424,CC(C)C1OC11CCC1,3.09931,1.02851,0.90504,1.7124,86.29,-0.2533,0.0769,0.3302,1429.1286,0.204171,-388.274882,-388.265073,-388.264129,-388.309753,36.956,-2153.802278245,-2168.088775648,-2181.129667686,-1999.687322863
gdb_41924,C1OC2CN3C1C3CO2,2.36797,2.22025,1.83608,1.3033,69.82,-0.2213,0.0789,0.3001,856.9324,0.151547,-439.060025,-439.053349,-439.052405,-439.091102,26.766,-1734.382792753,-1746.1912571151,-1756.267169128,-1610.750342064
gdb_108563,OCC12CCC3CN1C23,3.23023,1.42092,1.24044,2.4936,77.27,-0.2308,0.0858,0.3165,1076.647,0.173489,-403.110664,-403.103033,-403.102088,-403.142843,30.649,-1902.4924538531,-1915.479380117,-1926.740656631,-1766.4365799821
gdb_127486,Cn1c(=O)ncc(n1)N,3.23144,1.47746,1.02158,5.36,73.66,-0.2189,-0.0739,0.145,1100.3845,0.113763,-450.157306,-450.149173,-450.148229,-450.190222,29.871,-1486.290834513,-1494.518105012,-1502.81502901,-1383.200518448
gdb_26870,Cc1ccc(=O)oc1N,3.06729,1.4209,0.9775,5.49,79.25,-0.1991,-0.0343,0.1649,1156.3095,0.124328,-437.961551,-437.953196,-437.952251,-437.994312,31.624,-1672.932091401,-1681.909862664,-1690.799155158,-1563.72732764
gdb_55507,CC(=O)C(=O)CC(=O)N,3.39055,0.94323,0.76969,3.7344,68.09,-0.249,-0.0996,0.1495,1427.1727,0.121102,-475.090781,-475.08095,-475.080006,-475.127327,33.97,-1617.3492267081,-1625.400167178,-1634.290087181,-1510.26356084
gdb_1651,CC(=O)C(=O)OC,5.31175,1.93922,1.44607,1.3223,51.5,-0.2525,-0.0704,0.182,812.0644,0.098825,-381.634033,-381.62598,-381.625036,-381.66722,26.209,-1287.37863913,-1293.8790048611,-1300.991191867,-1203.432995146
gdb_41113,C1CC23C=CC4C2N4C13,3.46015,1.94919,1.55318,1.5483,79.61,-0.2269,0.0002,0.2271,884.501,0.150134,-364.742671,-364.736392,-364.735448,-364.772778,27.261,-1808.592007093,-1820.6508475461,-1830.726759559,-1684.8629200181
gdb_34117,C#CC12CC3OC1C3O2,3.6875,1.48301,1.397,0.3511,71.34,-0.2432,0.0123,0.2554,941.4222,0.112489,-420.532771,-420.526157,-420.525213,-420.563616,27.142,-1552.8155736391,-1561.9979128361,-1570.2948368341,-1449.4020904391
gdb_38606,C1C2OC3C4CC3C4C12,3.63047,1.71438,1.47446,1.2502,77.94,-0.2295,0.0932,0.3227,936.4581,0.162664,-385.828822,-385.822593,-385.821649,-385.859035,27.189,-1874.5808535331,-1887.55962218,-1898.228530198,-1744.284884773
gdb_64360,CC1(O)CCOC1(C)C,1.86531,1.76985,1.47201,1.9805,80.38,-0.241,0.0661,0.3072,1098.176,0.203962,-425.443336,-425.433357,-425.432413,-425.477074,39.074,-2122.832826568,-2137.012019932,-2150.05291197,-1967.7508798171
gdb_104156,COC1(C)OCC(C)=C1,3.16322,1.09359,1.06718,1.1435,81.88,-0.2437,0.0188,0.2626,1296.8015,0.179948,-424.238591,-424.228667,-424.227723,-424.273155,36.533,-1994.696116277,-2007.132717148,-2018.987617176,-1853.503453732
gdb_83239,CC1=CC2C(O)C2OC1,2.95014,1.34461,1.21038,2.2549,77.89,-0.2179,0.0137,0.2316,1120.5314,0.159569,-423.010536,-423.002283,-423.001339,-423.043134,32.195,-1851.9321711961,-1863.640234118,-1874.309142136,-1722.8767877291
gdb_33302,N#CC#CC12CCC1N2,5.95083,0.72401,0.68935,6.31,88.88,-0.2654,-0.0457,0.2198,1575.2964,0.113603,-379.616879,-379.609019,-379.608074,-379.649914,28.997,-1581.394843535,-1589.7953065181,-1598.091603007,-1479.2514385511
gdb_74148,CC1=CC(=O)OC1(C)C,2.41923,1.47935,1.15456,5.3472,78.53,-0.2589,-0.0334,0.2255,1143.9655,0.157491,-423.100222,-423.091003,-423.090058,-423.13371,34.56,-1908.21094337,-1919.3128325981,-1929.9811131071,-1779.7140429131
gdb_122967,CCCOCC(C)OC,5.47964,0.51705,0.49231,0.3298,87.99,-0.2483,0.09,0.3383,2354.4521,0.225341,-426.617219,-426.605136,-426.604191,-426.656108,41.456,-2231.603354101,-2246.2393740171,-2260.465630556,-2066.382744437
gdb_91453,CN1CC2CC1(C)C2=O,2.43105,1.73026,1.34729,3.1917,79.2,-0.2088,-0.0047,0.2041,1043.651,0.170745,-403.136868,-403.12834,-403.127396,-403.169473,33.167,-1918.935699689,-1931.35975038,-1942.621654403,-1783.147144652
gdb_46489,O=C1CCC2(CO2)C=C1,4.04983,1.1776,1.0011,3.1858,77.11,-0.2441,-0.0609,0.1833,1164.0557,0.136644,-421.843037,-421.83545,-421.834506,-421.875306,29.39,-1747.1676611191,-1757.5165395471,-1766.999455555,-1631.2767889631
gdb_45393,O=C1CC2COC12C#N,2.21875,1.80646,1.27115,5.6943,67.54,-0.2635,-0.0645,0.199,989.5184,0.100222,-436.667518,-436.659917,-436.658972,-436.700041,27.733,-1488.766357518,-1496.4401650791,-1504.143465563,-1392.783208387
gdb_57760,CC(C)C#CC(N)C#N,2.80953,0.71996,0.65432,2.9565,85.8,-0.2672,0.0065,0.2736,1800.493,0.157683,-382.051106,-382.040356,-382.039412,-382.088721,37.479,-1853.1909542501,-1863.3321271991,-1874.001035217,-1727.1796169421
gdb_133763,CNC(CO)C(F)(F)F,1.95967,1.38759,1.0362,1.6307,57.59,-0.2333,0.0684,0.3017,1187.9157,0.131677,-586.637685,-586.628059,-586.627115,-586.672831,34.207,-1533.4958265471,-1542.563331597,-1552.046247605,-1418.851814774
gdb_58883,CC(O)C12CC1CC=C2,3.11682,1.28262,1.07621,1.2295,83.41,-0.226,0.0207,0.2467,1201.8871,0.182645,-387.089645,-387.080898,-387.079954,-387.12274,34.568,-2037.9070135261,-2051.082819999,-2062.937720027,-1896.048563932
gdb_120644,COC1(C)CC1CCO,3.05706,0.79397,0.71212,2.1141,83.34,-0.2447,0.083,0.3277,1694.9322,0.202679,-425.399712,-425.388635,-425.387691,-425.43631,39.722,-2095.4583739521,-2108.9485624341,-2121.989454472,-1942.171102941
gdb_109086,OCC1=CC2CCC2C1,3.59696,1.06691,0.93818,1.5302,84.78,-0.2231,0.0338,0.257,1321.9447,0.183793,-387.089342,-387.080801,-387.079857,-387.122793,32.756,-2037.716878299,-2051.0219516261,-2062.876851654,-1896.0818219091
gdb_93519,CC1NC(=O)NCC1O,2.43263,1.51113,1.11488,3.1325,72.01,-0.244,0.0491,0.2931,1130.8947,0.161279,-456.400045,-456.391212,-456.390268,-456.433607,33.546,-1798.801611675,-1810.144464359,-1820.813372377,-1669.734933046
gdb_19706,CC1C2C3COC2C13,5.42651,1.72527,1.58055,1.5932,71.06,-0.2334,0.1003,0.3336,860.7888,0.155877,-347.760463,-347.754107,-347.753163,-347.790568,25.998,-1735.5330167501,-1747.542911501,-1757.619451023,-1614.2963954231
gdb_22767,ON=C1C(O)CC1C#C,2.5148,1.26562,0.94151,0.8966,74.67,-0.2545,-0.0122,0.2423,1228.0084,0.121514,-437.786699,-437.777583,-437.776638,-437.820683,33.807,-1563.210887733,-1571.711124647,-1580.600417141,-1454.773567479
gdb_109552,CN1C(CO)C(O)C1=O,2.16986,1.48271,0.96816,2.8008,69.97,-0.2443,0.0244,0.2687,1209.29,0.145863,-476.229529,-476.219436,-476.218492,-476.264947,34.805,-1704.0722255261,-1713.735864126,-1723.8117761391,-1582.907767734
gdb_113292,OCC1OC1(C=O)C#N,2.52735,1.19591,0.90718,1.8216,64.62,-0.2922,-0.0786,0.2136,1231.9848,0.097789,-473.799406,-473.790316,-473.789372,-473.833932,31.223,-1434.8514117471,-1441.5902308981,-1449.2941588911,-1339.869139471
gdb_122461,CCCOC1CC1C#C,2.31643,1.08073,0.82181,1.3408,85.79,-0.2281,0.0491,0.2772,1480.1226,0.179671,-387.03471,-387.024468,-387.023524,-387.070728,37.356,-2003.4348066111,-2015.672487129,-2027.527387157,-1863.410565824
gdb_117528,NC(=O)C(CCO)C#C,2.27483,1.05975,0.75684,3.5501,74.97,-0.2504,0.0188,0.2692,1463.1625,0.145121,-439.079113,-439.0687,-439.067756,-439.115589,37.186,-1746.3606845451,-1755.824147774,-1765.900059787,-1626.116154947
gdb_57471,CC(C)(O)C1CCC1=O,2.4353,1.37436,1.09004,3.77,78.91,-0.2358,-0.0179,0.2179,1209.1064,0.179077,-424.242928,-424.232827,-424.231883,-424.278064,37.724,-1997.4176228101,-2009.743154588,-2021.598054616,-1856.583895413
gdb_113671,CCC1OC1C(=O)CC,2.57516,0.95477,0.85769,1.8235,79.72,-0.2456,-0.0225,0.2232,1499.9596,0.179204,-424.23333,-424.222838,-424.221894,-424.270176,36.896,-1991.3947914281,-2003.4749671871,-2015.329867215,-1851.634104421
gdb_64897,CC1(NC1(C)C#N)C#C,2.02163,1.72831,1.08912,3.0482,80.39,-0.2579,0.0058,0.2637,1135.2674,0.133021,-380.831373,-380.821627,-380.820683,-380.865528,35.582,-1715.649139067,-1724.643225564,-1734.126141572,-1600.837582391
gdb_90136,OC1CC23CC=CC12N3,2.80235,1.7128,1.46969,2.3258,76.06,-0.2188,0.0162,0.2349,960.3118,0.149006,-401.891089,-401.883745,-401.882801,-401.922476,29.918,-1765.0497850921,-1776.439700951,-1786.515612964,-1641.867885865
gdb_81232,OC1C2CC3CCC13O2,2.40241,1.90641,1.68275,1.8212,74.87,-0.2369,0.0598,0.2967,926.0904,0.160804,-422.958602,-422.951364,-422.95042,-422.989687,30.173,-1819.3431187901,-1831.688103347,-1842.357011365,-1689.3383142061
gdb_110399,OCC1C2C3C(O)C2C13,4.61737,0.96457,0.91615,2.1103,75.66,-0.2517,0.0664,0.318,1305.3833,0.159087,-422.934594,-422.926402,-422.925458,-422.967474,31.717,-1804.2778827181,-1816.0242236891,-1826.693131707,-1675.399456789
gdb_133814,C1N2C3C4=CCC13C24,3.65198,2.79108,2.08318,1.9278,73.02,-0.1927,-0.0475,0.1451,682.0696,0.118677,-325.361867,-325.355627,-325.354682,-325.391543,25.595,-1473.824740719,-1483.2417682821,-1491.53869228,-1372.323277442
gdb_64355,CC1(CCOC1(C)C)C,1.8381,1.72858,1.44976,1.3564,87.15,-0.2381,0.0692,0.3074,1145.8434,0.227711,-389.51426,-389.504102,-389.503157,-389.548128,40.132,-2303.671507733,-2319.5161099831,-2333.742366522,-2135.5561990521
gdb_90744,CC1OC2C1CCC2=O,2.93106,1.43091,1.21521,3.9081,74.54,-0.2313,-0.0293,0.2021,1086.5574,0.159939,-423.0412,-423.033169,-423.032225,-423.073918,30.881,-1871.1741071721,-1883.0214770921,-1893.69038511,-1742.194024785
gdb_99026,CCC(=O)OC(C)(C)C,3.21509,0.911,0.85298,1.7421,82.97,-0.2585,0.0215,0.28,1534.7084,0.201518,-425.486941,-425.47562,-425.474676,-425.523652,40.952,-2150.1953565131,-2163.532432799,-2176.573324837,-1996.9789940191
gdb_131175,OC1=C(NN=N1)C1CN1,3.29527,1.39045,1.05174,1.9677,68.67,-0.2214,-0.0082,0.2131,1084.6295,0.115002,-450.092505,-450.084885,-450.08394,-450.125457,28.211,-1445.627623804,-1454.17680642,-1462.473102909,-1342.559898063
gdb_44127,O=C1CC2C(O1)C2C#N,2.61851,1.62144,1.33566,6.2927,65.17,-0.2886,-0.0121,0.2765,960.2615,0.101981,-436.724982,-436.717859,-436.716915,-436.757002,26.651,-1524.8255346941,-1532.799291557,-1540.50321955,-1428.526748536
gdb_114222,COC1CC2(CC2)C=C1,4.55924,0.9404,0.85948,0.9837,87.24,-0.2267,0.0188,0.2455,1423.8985,0.182389,-387.077471,-387.068566,-387.067621,-387.111746,33.788,-2030.2677189601,-2043.344379011,-2055.19865153,-1889.149729986
gdb_65492,OC1(CC2(CN2)C1)C#C,2.97372,1.22043,1.01639,2.5482,78.26,-0.2426,0.0281,0.2707,1202.2007,0.145724,-401.868167,-401.85933,-401.858386,-401.901556,34.25,-1750.6660237941,-1761.119068716,-1771.194980729,-1628.7403975851
gdb_23034,CC(=NO)C1CN=CO1,4.19337,0.96132,0.94619,1.3971,72.42,-0.2502,-0.0059,0.2443,1272.2884,0.135443,-455.118511,-455.109614,-455.10867,-455.153406,31.515,-1622.4791127831,-1632.004699403,-1641.487615411,-1507.619865423
gdb_76906,OC1C(O)C2OCCC12,2.32199,1.81215,1.45878,1.6976,69.65,-0.2424,0.0399,0.2823,979.3126,0.160798,-460.146737,-460.138738,-460.137793,-460.179452,31.207,-1800.723671742,-1812.590494441,-1823.25877495,-1671.485683156
gdb_112731,CCC1OC(C)C1(C)O,2.20579,1.22373,1.00969,2.2695,82.25,-0.2389,0.0676,0.3065,1352.7758,0.202703,-425.424381,-425.413699,-425.412755,-425.459773,39.708,-2110.9383934731,-2124.67644801,-2137.717340048,-1956.894346608
gdb_129256,N=C1OCC2=NC=NN12,3.45064,1.82243,1.20166,3.1844,66.14,-0.2744,-0.0366,0.2378,928.329,0.093208,-448.954255,-448.948043,-448.947099,-448.985067,23.454,-1359.217124468,-1366.872734268,-1373.983666256,-1268.1774912391
gdb_41533,C1OC2=NCCCCC12,2.70657,1.60006,1.10397,3.611,79.8,-0.2396,0.0305,0.2701,1123.6534,0.174384,-403.15404,-403.146271,-403.145327,-403.186621,30.165,-1929.711284237,-1942.611614259,-1953.873518282,-1793.907668984
gdb_102455,CCN(CC)C(=O)C=O,1.98361,1.40594,0.92077,2.7516,78.07,-0.2451,-0.0707,0.1744,1322.8717,0.168617,-440.321499,-440.311004,-440.310059,-440.357787,36.51,-1898.1174611051,-1909.3065740841,-1920.567850598,-1764.383998043
gdb_132659,c1c(cnc(c1O)N)F,3.19414,1.33544,0.94243,2.9342,69.55,-0.2001,-0.0142,0.1858,1123.7971,0.101711,-478.03049,-478.022962,-478.022018,-478.062178,29.522,-1471.027933106,-1478.746921315,-1486.450849308,-1374.299930792
gdb_61628,CN1CC1CC(O)C#C,3.12532,0.85798,0.787,2.3735,82.1,-0.2242,0.0287,0.2529,1523.5862,0.168115,-403.070482,-403.060353,-403.059408,-403.10598,37.184,-1877.2778872151,-1888.6972959971,-1899.958572511,-1743.304715715
gdb_73246,OC12CNC1COC2=O,2.27669,1.94006,1.43937,3.6231,63.98,-0.2472,-0.0027,0.2446,940.561,0.125734,-475.034154,-475.026648,-475.025704,-475.066153,28.752,-1581.8152745651,-1591.32517346,-1600.215093463,-1471.876325274
gdb_126705,CCn1c(noc1=O)N,2.08687,1.86318,1.06654,6.236,66.42,-0.2343,0.0235,0.2578,1099.994,0.124892,-471.234028,-471.225471,-471.224527,-471.26762,31.111,-1546.3628985921,-1555.212658019,-1564.1025780221,-1437.063380972
gdb_120750,CCCC1CC1C1CC1,3.31331,0.72167,0.6426,0.0951,94.66,-0.2425,0.0887,0.3311,1882.3106,0.228493,-352.336377,-352.326069,-352.325125,-352.372728,38.375,-2328.7241770491,-2344.4752804581,-2358.702164506,-2162.4229968871
gdb_24015,N#CC1CC2=CC=CN12,4.19261,1.24591,1.03051,3.0328,77.54,-0.2176,-0.0019,0.2158,1109.8316,0.114936,-379.679595,-379.67242,-379.671476,-379.711849,26.97,-1620.749697979,-1629.5800046271,-1637.876928625,-1518.116208466
gdb_5934,CC#CC(C)(O)CO,3.91375,1.02642,0.98244,2.7465,73.0,-0.2472,0.0356,0.2828,1281.2209,0.150172,-384.91528,-384.905067,-384.904123,-384.951126,35.686,-1696.0062248401,-1705.595189869,-1715.671729391,-1578.11610901
gdb_42269,O=C(C#C)C1CN2CC12,3.41723,1.18341,1.06037,2.727,75.66,-0.2409,-0.064,0.1769,1149.503,0.123197,-400.671412,-400.663198,-400.662254,-400.705399,30.201,-1627.543110413,-1636.6099879541,-1645.499907957,-1519.363696358
gdb_106511,OCC12CC(CC=C1)O2,3.17136,1.4355,1.24965,2.294,75.29,-0.2375,0.0051,0.2426,1063.591,0.160404,-423.009793,-423.002027,-423.001083,-423.041903,31.104,-1851.4659320091,-1863.479591814,-1874.148499832,-1722.10432415
gdb_82706,CC1C2C3C(CN13)C2=O,2.4343,1.93886,1.52795,1.5721,74.67,-0.2243,-0.0239,0.2004,939.5571,0.148642,-401.90372,-401.896431,-401.895486,-401.935301,28.998,-1772.9758512711,-1784.4002801251,-1794.475564629,-1649.9156887901
gdb_11146,N=C1CN=C(N1)C#C,6.09574,1.38667,1.13761,3.621,70.32,-0.2349,-0.0439,0.191,975.6267,0.095891,-357.631921,-357.624752,-357.623807,-357.663379,26.514,-1346.077713517,-1353.133424713,-1360.244356701,-1258.449219212
gdb_28556,c1cc(n(c1N)C=O)N,2.38836,1.77965,1.02793,2.6306,75.75,-0.1762,-0.021,0.1552,1098.0671,0.125787,-434.114473,-434.106014,-434.105069,-434.147269,31.995,-1608.01691286,-1616.928795678,-1625.818088172,-1498.473921748
gdb_51828,N=C1OCCC1OC=O,2.86189,1.22189,0.98572,4.5823,67.45,-0.2752,-0.0103,0.2648,1189.6853,0.124712,-475.059768,-475.051528,-475.050583,-475.093618,29.174,-1597.8882900911,-1606.93759738,-1615.826889874,-1489.110859959
gdb_62611,CC1(O)C2C3C=CC1N23,3.00045,1.76301,1.52313,2.7399,74.54,-0.21,-0.0039,0.2061,929.5983,0.147867,-401.900952,-401.893461,-401.892517,-401.932215,30.677,-1771.2389063591,-1782.536578395,-1792.612490408,-1647.979196016
gdb_18050,C1CC2COCCC12,3.43428,2.02836,1.52647,1.3015,73.7,-0.2412,0.08,0.3211,892.2934,0.180731,-349.000344,-348.993568,-348.992624,-349.031016,27.603,-1885.717883265,-1899.241329724,-1910.503861256,-1751.4660977691
gdb_62217,CC(OCCC#C)C=O,5.77499,0.57614,0.54019,2.1217,79.19,-0.2575,-0.0308,0.2267,1974.4093,0.154298,-422.993459,-422.982713,-422.981769,-423.030776,36.864,-1841.216200003,-1851.359882988,-1862.028791006,-1715.122031507
gdb_10906,CC1C2OC2(C)C1=O,3.25525,2.01365,1.43254,2.7236,65.45,-0.2371,-0.0244,0.2127,896.4736,0.128219,-383.726727,-383.718713,-383.717769,-383.75892,29.171,-1578.030140277,-1587.221892109,-1596.112439621,-1471.218695842
gdb_8568,O=C1CN2CC(C2)N1,4.17386,2.0238,1.71732,3.706,64.01,-0.215,0.0243,0.2393,780.8963,0.133633,-379.920472,-379.914141,-379.913197,-379.950918,25.244,-1538.731761643,-1548.978983613,-1557.869531125,-1430.463868819
gdb_107930,OCC12OC3C1C2C3O,3.97604,1.14354,1.09546,1.859,67.48,-0.2338,0.0617,0.2955,1137.4314,0.135051,-458.876073,-458.868017,-458.867072,-458.908834,30.835,-1631.2221956801,-1641.276144878,-1650.758433377,-1515.38403428
gdb_67294,CC12C3CN1C3C21CO1,3.13545,1.62471,1.34282,0.7843,76.73,-0.2336,0.0753,0.3089,998.484,0.147041,-401.824001,-401.816489,-401.815545,-401.855627,29.813,-1722.9514613,-1734.2359556471,-1744.31186766,-1599.9195367241
gdb_35801,N#CC1OCC2CC2O1,3.89876,1.25328,1.05019,5.5633,69.06,-0.2762,0.0128,0.289,1112.6778,0.125365,-437.867963,-437.860548,-437.859604,-437.900032,28.284,-1614.204779109,-1623.772408832,-1632.662328835,-1504.56577912
gdb_100919,CCC(O)C(CC)C=O,2.58827,0.95707,0.85183,2.8582,82.56,-0.2545,-0.0382,0.2163,1527.4086,0.203092,-425.446547,-425.435504,-425.43456,-425.483063,39.535,-2124.8477579671,-2138.359281755,-2151.400173793,-1971.509031218
gdb_60226,CC(O)CC1CN=CO1,3.9041,0.84543,0.83449,2.4762,75.44,-0.244,0.0267,0.2707,1472.9809,0.170908,-440.302873,-440.293599,-440.292654,-440.33781,33.821,-1886.4294784711,-1898.384779939,-1909.646056453,-1751.8482507501
gdb_23683,c1nc(nc(n1)F)F,4.21676,1.96615,1.34092,1.1925,45.68,-0.3091,-0.0704,0.2387,762.0786,0.049929,-478.83006,-478.824692,-478.823748,-478.859952,19.19,-1004.282973852,-1008.9133627631,-1013.65293824,-942.076124155
gdb_69732,CC12OC1C1C3OC1C23,3.81668,1.57228,1.39199,2.1927,70.01,-0.2368,0.0663,0.3031,948.0119,0.136051,-421.736082,-421.729367,-421.728422,-421.766858,27.706,-1680.0524360241,-1690.9485023001,-1700.430790799,-1563.224692931
gdb_76683,CC1C(O)C1CC1CC1,3.06164,0.96604,0.87845,1.5455,85.93,-0.2445,0.0708,0.3153,1459.1386,0.204934,-388.260367,-388.250334,-388.24939,-388.295674,37.532,-2144.69398511,-2158.839920497,-2171.880812535,-1990.852623652
gdb_3495,C#CC1C2CC1O2,7.42493,2.01397,1.90689,1.4869,59.77,-0.244,0.0321,0.2761,676.2356,0.101126,-307.206439,-307.200583,-307.199638,-307.235889,22.694,-1292.41126131,-1300.291519332,-1307.403078829,-1206.632663537
gdb_33749,C#CC12CC(N1)C21CN1,2.43741,1.67037,1.27421,1.4196,80.46,-0.2419,0.0181,0.2601,1034.2292,0.136121,-380.725827,-380.718132,-380.717188,-380.757807,30.631,-1649.418074153,-1659.6991816091,-1669.182097617,-1533.2416854021
gdb_84083,CN1C(C)=CC(O)C1=O,2.41825,1.58477,1.01092,3.559,75.22,-0.215,-0.011,0.204,1172.1643,0.146547,-439.130623,-439.121294,-439.120349,-439.164652,33.824,-1778.6836731351,-1788.82735612,-1798.902640624,-1656.903629014
gdb_89268,OC1CC2(O)C3CN3C12,2.4916,1.82556,1.33421,3.4507,70.71,-0.2201,0.0494,0.2695,984.3021,0.147007,-438.995101,-438.987145,-438.9862,-439.026931,31.936,-1693.642398437,-1704.647651279,-1714.722935783,-1570.482462025
gdb_93309,OC1COC(=O)C11CN1,2.11183,1.93019,1.2442,3.9513,64.66,-0.2574,-0.0093,0.2481,1007.4908,0.124919,-475.026207,-475.018199,-475.017255,-475.059228,29.69,-1576.8284605421,-1586.023349919,-1594.913269922,-1467.530825449
gdb_83186,OC1C2CCC(=O)NC12,2.86498,1.40999,1.20379,2.983,71.62,-0.2393,0.0219,0.2612,1071.2256,0.150065,-439.111776,-439.104057,-439.103113,-439.143999,30.527,-1766.8570110121,-1778.010983487,-1788.0868955,-1643.9436856371
gdb_92327,CC1CC2CCC(O)C12,1.98216,1.89864,1.21283,1.3805,84.26,-0.2533,0.0661,0.3194,1133.6111,0.207682,-388.294813,-388.286159,-388.285215,-388.327688,34.748,-2166.309160124,-2181.3204304221,-2194.36132246,-2010.9416967781
gdb_7471,CC1(COC1)CC#N,3.774,1.41093,1.28536,3.2311,67.7,-0.2617,0.023,0.2847,992.3635,0.141643,-363.859326,-363.851131,-363.850186,-363.892285,29.436,-1648.966267673,-1658.9329931201,-1668.415909128,-1535.8979309991
gdb_72237,CC12OCC3CC1(O)C23,2.4893,1.98308,1.35747,0.4396,74.45,-0.2165,0.0726,0.2891,985.5743,0.159378,-422.999164,-422.991256,-422.990312,-423.030908,31.784,-1844.7961388481,-1856.7206923751,-1867.389600393,-1715.204862695
gdb_98620,CCC(=O)N1C2CCC12,4.34322,0.943,0.82738,3.2726,82.0,-0.2329,0.0122,0.2451,1447.1882,0.169968,-403.135851,-403.126692,-403.125748,-403.17095,33.361,-1918.297523036,-1930.325615548,-1941.587519571,-1784.073975445
gdb_32326,CN1C(=N)OC=C1CN,2.99964,1.32218,0.98017,4.5387,76.7,-0.1834,0.0262,0.2096,1204.5308,0.148783,-435.281529,-435.272465,-435.271521,-435.315355,33.219,-1712.50343645,-1722.812781811,-1732.888693824,-1590.235817836
gdb_4072,CC(=NO)CN1CC1,4.62979,1.09296,1.0119,0.791,72.34,-0.2375,0.0128,0.2503,1199.8632,0.151986,-381.049285,-381.040322,-381.039377,-381.083772,31.843,-1619.220458546,-1629.5931823161,-1639.669094329,-1500.1173678191
gdb_82555,CC1C2CC3(CCC13)C2,2.64698,1.66358,1.31018,0.0732,89.78,-0.2544,0.0949,0.3493,1092.7669,0.208642,-351.11641,-351.108827,-351.107883,-351.147795,32.418,-2191.03552476,-2206.7194847061,-2219.760376744,-2034.989096676
gdb_53728,CC(=O)C#CC(C)(C)O,3.24379,0.71874,0.67755,3.4148,83.89,-0.2552,-0.0461,0.209,1750.938,0.15403,-423.020365,-423.009221,-423.008277,-423.0578,38.899,-1858.0999571571,-1867.9938915601,-1878.662799578,-1732.079834723
gdb_5905,CC(C)(CC#N)C#C,3.90737,1.26579,1.21453,3.3977,74.21,-0.2782,0.0182,0.2964,1053.7466,0.139345,-326.717731,-326.708556,-326.707611,-326.751026,33.568,-1696.7899835811,-1706.1423777171,-1715.625293725,-1584.1885136031
gdb_113952,COC1CC1CN1CC1,3.8619,0.78231,0.74704,1.4816,83.89,-0.2272,0.0886,0.3158,1634.3594,0.192991,-404.283232,-404.273494,-404.27255,-404.318827,35.487,-2010.4378070511,-2023.8796773401,-2036.327573373,-1863.154542152
gdb_17253,C1CC11CC2CC1O2,4.23338,1.84866,1.82324,1.6408,70.89,-0.2411,0.0939,0.335,819.7549,0.155808,-347.766282,-347.759923,-347.758978,-347.796474,26.326,-1739.184491621,-1751.1925038451,-1761.268415858,-1618.002463577
gdb_20841,CCc1n[nH]c(=O)o1,4.98475,1.43754,1.18853,3.0087,59.65,-0.2439,0.0034,0.2473,984.6211,0.107881,-415.910716,-415.903307,-415.902362,-415.942906,26.303,-1396.27655099,-1404.069585261,-1411.773513254,-1302.217971962
gdb_113312,CCC1CC1(CO)C#N,2.54589,1.00716,0.82883,3.7015,81.02,-0.279,0.0269,0.3059,1460.2775,0.169659,-403.151992,-403.14184,-403.140896,-403.187579,36.392,-1928.4261458051,-1939.8311218801,-1951.093025903,-1794.5088226061
gdb_133681,NC(CC(F)(F)F)C#N,3.12855,0.92725,0.83554,2.744,54.95,-0.275,0.0138,0.2888,1302.9102,0.09725,-564.382331,-564.373418,-564.372474,-564.417058,31.403,-1361.6731946941,-1368.5224554291,-1376.2263834221,-1266.770616061
gdb_108325,COC12COC1C(O)C2,3.13901,1.27397,1.06556,3.2033,71.56,-0.24,0.0517,0.2916,1172.874,0.157527,-460.102432,-460.093433,-460.092489,-460.136434,33.117,-1772.9218854971,-1784.161199196,-1794.8301072141,-1644.4915009941
gdb_59659,CC(O)C1CCC1(C)C,2.24077,1.26972,1.02121,1.3367,88.64,-0.2535,0.0703,0.3238,1343.1449,0.226997,-389.493494,-389.482827,-389.481883,-389.528393,40.992,-2290.640655839,-2306.165856008,-2320.392740056,-2123.172308937
gdb_7227,C(C#N)C(=O)C(=O)N,5.29519,1.19832,0.98295,4.5942,55.98,-0.2674,-0.0888,0.1785,1073.5475,0.08235,-414.718567,-414.710393,-414.709448,-414.752225,27.862,-1276.043944063,-1281.579828461,-1288.097764444,-1196.277510019
gdb_72019,CC12CC3CC1C1C3N21,2.78816,2.03532,1.83893,1.6669,79.89,-0.2231,0.0971,0.3202,883.8767,0.174552,-365.993944,-365.98747,-365.986526,-366.024205,28.342,-1965.9254561361,-1979.6390378221,-1990.900941845,-1828.9220436751
gdb_45240,O=C1NC2CC3OC2C13,3.49659,1.67166,1.49927,2.7776,66.79,-0.2411,0.0118,0.2529,888.5783,0.128275,-437.897139,-437.891155,-437.890211,-437.927352,25.253,-1632.512981693,-1642.978576795,-1651.868496798,-1521.709325
gdb_42310,C1CN(C=C1)C(=O)C#N,3.43329,1.23942,0.92101,5.3026,77.44,-0.2342,-0.0558,0.1785,1192.6958,0.11375,-416.853246,-416.845166,-416.844222,-416.88669,28.666,-1593.041410575,-1601.303194069,-1609.600118067,-1490.8986331
gdb_104321,COC1(C)OCC2OC12,2.83199,1.41724,1.34389,2.5359,71.0,-0.2562,0.0829,0.3392,1068.0893,0.157417,-460.138494,-460.129671,-460.128727,-460.171984,32.851,-1795.5511150551,-1806.900870338,-1817.5697783561,-1666.799445944
gdb_120668,OCCC1CC11CCC1,4.34469,0.72084,0.6791,1.2693,87.11,-0.2548,0.0816,0.3363,1737.4167,0.205186,-388.261426,-388.251546,-388.250602,-388.297,36.539,-2145.358517141,-2159.6004614051,-2172.641353443,-1991.6847005861
gdb_7987,CC1CC(O)C(=O)N1,3.51952,1.68349,1.23808,3.9335,64.97,-0.2492,0.0259,0.275,979.1746,0.143141,-401.051579,-401.04375,-401.042806,-401.083671,29.532,-1632.9309026871,-1643.126668919,-1652.610212436,-1519.062492038
gdb_121140,CCOC1CCC1(C)C,2.75144,0.95809,0.86739,0.8644,90.1,-0.2413,0.0866,0.3279,1540.8089,0.226622,-389.489298,-389.478488,-389.477544,-389.525217,40.122,-2288.0076280751,-2303.4430944571,-2317.669978505,-2121.179340353
gdb_46516,C1CC12CNC(=O)CN2,3.62605,1.23362,1.06988,4.0023,76.06,-0.2229,0.0358,0.2587,1157.4714,0.161918,-419.22429,-419.216303,-419.215359,-419.256795,31.468,-1825.189620143,-1837.0639729501,-1847.732880968,-1695.7156881731
gdb_131,COCC=O,29.05433,2.28555,2.17705,2.7959,40.04,-0.2577,-0.0282,0.2295,546.3932,0.088447,-268.27324,-268.267033,-268.266088,-268.30312,19.186,-1005.349739152,-1011.2307535,-1017.157576005,-937.839183387
gdb_75796,CC1C(=O)CC11CCC1,2.90113,1.24097,1.04853,2.8558,82.81,-0.2348,-0.0149,0.22,1230.4804,0.18144,-387.094556,-387.085558,-387.084614,-387.128502,34.192,-2040.9887102251,-2054.007011939,-2065.861911967,-1899.66427079
gdb_124089,c1nnnn1C2COC2,4.88814,1.09761,1.03127,4.5751,65.73,-0.2836,-0.0223,0.2612,1130.6335,0.114384,-450.073268,-450.066018,-450.065074,-450.10673,25.411,-1433.556233171,-1442.337594117,-1450.634518115,-1330.80853702
gdb_60693,C1CC1CN=C(C=O)N,4.47844,0.79642,0.72124,2.894,81.0,-0.242,-0.0598,0.1821,1564.0909,0.158614,-419.205551,-419.196122,-419.195178,-419.240588,34.458,-1813.430728992,-1824.400213821,-1835.069121839,-1685.54564981
gdb_124913,CC12CC1N1N=NC=C21,3.97648,1.47849,1.24284,5.4577,74.89,-0.2468,-0.0111,0.2357,1004.6782,0.125764,-396.860123,-396.853083,-396.852138,-396.891483,27.313,-1585.085851473,-1594.8887970711,-1603.7780895651,-1474.8977811091
gdb_85168,CC1CC(=O)C1C1CO1,2.10545,1.73601,1.13633,2.7272,75.07,-0.2427,-0.0221,0.2206,1121.7841,0.157614,-423.012523,-423.003676,-423.002732,-423.04669,32.711,-1853.1790315791,-1864.514354155,-1875.183262173,-1725.108209733
gdb_129228,N=C1NN=NC(=O)N=C1,3.1815,1.59238,1.22021,4.0234,66.63,-0.2609,-0.1017,0.1592,951.7773,0.078213,-464.942789,-464.935686,-464.934742,-464.974774,25.994,-1203.41793493,-1209.625253958,-1216.143189941,-1119.491743725
gdb_68956,CC12CC1(C=O)C=CC2,2.66896,1.60903,1.21716,2.7954,81.76,-0.2362,-0.0232,0.213,1067.4095,0.158764,-385.909489,-385.901202,-385.900258,-385.941819,32.394,-1925.2001220361,-1936.8874771611,-1947.556385179,-1796.2325898291
gdb_163,C1C2COC12,10.16649,6.4527,5.07931,1.7167,41.77,-0.2337,0.0853,0.319,315.0958,0.091972,-231.093096,-231.088957,-231.088013,-231.119749,15.312,-1028.983610619,-1036.162941088,-1042.090391102,-959.704106983
gdb_1069,COc1cc[nH]c1,7.41932,2.02645,1.60798,2.4475,59.51,-0.1888,0.0518,0.2406,745.1256,0.114821,-324.595526,-324.588995,-324.588051,-324.625787,24.264,-1387.620064335,-1395.964679017,-1403.669862028,-1295.356788556
gdb_278,COCC(C)O,6.31223,2.13733,1.91565,2.2037,53.61,-0.2581,0.0777,0.3359,711.2834,0.141325,-308.759135,-308.751467,-308.750523,-308.790567,26.669,-1405.719933931,-1415.127548859,-1424.019351389,-1303.314230185
gdb_20054,C1OC1C1CC=CC1,4.76904,1.4162,1.22122,1.7426,72.39,-0.2396,0.0255,0.2651,1010.4677,0.154866,-347.792254,-347.784948,-347.784004,-347.824424,27.476,-1755.4821553691,-1766.89591657,-1776.972456092,-1635.541340127
gdb_103605,CC1NC(C)(CO)C1=O,2.48565,1.27157,1.11839,3.0691,75.72,-0.2396,-0.0319,0.2077,1213.47,0.168977,-440.284413,-440.274534,-440.27359,-440.318951,36.412,-1874.845662331,-1886.4213208541,-1897.683224877,-1740.0140585191
gdb_6706,CC(C)OCCC#C,6.05233,0.77404,0.71692,1.1418,78.46,-0.2536,0.0557,0.3093,1597.2075,0.173475,-348.973118,-348.96303,-348.962086,-349.00881,35.671,-1868.633323231,-1880.078459882,-1891.340991414,-1737.531632915
gdb_71479,CC12CC3C1C3(O2)C=O,4.03333,1.26889,1.14125,3.1177,74.25,-0.242,-0.0316,0.2104,1094.8924,0.133933,-421.778149,-421.770208,-421.769264,-421.810499,30.365,-1706.4498571271,-1716.5765973691,-1726.0595133771,-1590.6098132001
gdb_926,c1cnc(=O)oc1,5.88606,3.00405,1.98895,5.4728,51.09,-0.2659,-0.0815,0.1844,579.0954,0.068208,-359.361259,-359.356051,-359.355107,-359.390504,18.79,-1104.6248004971,-1110.244771101,-1115.577970092,-1038.209875446
gdb_42967,O=C1C2CC2C=C1C#C,3.30962,1.3915,1.06416,3.5777,82.11,-0.2378,-0.0622,0.1756,1096.0836,0.112483,-383.478906,-383.471387,-383.470443,-383.510855,29.191,-1655.690654117,-1664.3057251781,-1672.602649176,-1553.2259645251
gdb_79332,CC12CC3CC1C2C3O,2.47555,1.73815,1.43835,1.707,80.5,-0.2482,0.0741,0.3223,1023.865,0.185028,-387.108288,-387.100541,-387.099597,-387.13988,32.086,-2049.6056638131,-2063.4089792861,-2075.263879314,-1906.8040681921
gdb_110655,CCC1C2C3CC=C1C23,3.39476,1.33582,1.1617,0.9052,88.89,-0.2059,-0.0261,0.1798,1156.3268,0.182944,-349.859262,-349.851348,-349.850404,-349.891544,31.964,-2030.015460342,-2043.714609321,-2055.569509349,-1887.9028696031
gdb_84734,CN1C=CC=CNC1=O,2.64913,1.71543,1.09546,1.9328,79.37,-0.1959,-0.0253,0.1706,1080.6657,0.138123,-418.05697,-418.048784,-418.04784,-418.089946,30.552,-1720.537434177,-1730.5098072051,-1739.992723213,-1604.730020718
gdb_32322,c1coc(=O)c(n1)CO,2.7969,1.5027,0.98342,1.2401,68.63,-0.2483,-0.0741,0.1742,1110.1941,0.100698,-473.85454,-473.846714,-473.84577,-473.887388,28.294,-1469.448492953,-1476.98048348,-1484.684411473,-1373.413260575
gdb_98690,CNC(=O)C1OC1(C)C,3.44644,0.93105,0.86443,4.2961,78.74,-0.2479,0.0126,0.2605,1454.9955,0.168016,-440.307122,-440.296613,-440.295669,-440.343069,37.236,-1889.095764212,-1900.276092065,-1911.537996088,-1755.148320581
gdb_78182,CN1CC(=O)C2C(O)C12,2.38521,1.65528,1.29591,2.6406,72.64,-0.2107,-0.0163,0.1944,1037.4616,0.147423,-439.075307,-439.067008,-439.066064,-439.107963,31.779,-1743.9723852911,-1754.762402546,-1764.838314559,-1621.330771313
gdb_62314,CC1(C#C)C2C3CC3N12,3.97903,1.29072,1.13073,1.8494,82.71,-0.2224,0.0273,0.2497,1108.2567,0.145871,-364.672135,-364.66391,-364.662966,-364.704528,32.724,-1764.3300322691,-1775.1677402081,-1785.243652221,-1642.0354307681
gdb_63944,CC1(C)CC2CCC1C2,2.53121,1.56467,1.42326,0.0743,90.53,-0.2806,0.0755,0.3561,1109.5413,0.232304,-352.389348,-352.381043,-352.380099,-352.421334,35.212,-2361.963956288,-2378.9719602241,-2393.198844272,-2192.9236993411
gdb_25735,c1c[nH]c(c1N)C(=O)N,2.71116,1.56475,0.99953,3.3314,77.18,-0.1869,-0.0083,0.1786,1122.2692,0.127029,-434.141591,-434.13341,-434.132466,-434.174001,31.936,-1625.033701922,-1634.1200322421,-1643.009952245,-1515.248492336
gdb_76133,CC1(C)C([NH3+])C1C([O-])=O,2.21035,1.35849,1.12614,6.4186,76.11,-0.2443,0.0266,0.2709,1197.0741,0.170633,-440.316364,-440.306887,-440.305943,-440.350148,35.899,-1894.8952023901,-1906.7231195311,-1917.985023554,-1759.590456792
gdb_83842,CC1C2N1CCNC2=O,2.43945,1.57463,1.03615,3.2703,76.89,-0.2301,0.0189,0.249,1169.779,0.161195,-419.224618,-419.216333,-419.215389,-419.257576,31.599,-1825.3954430951,-1837.0827982201,-1847.751706238,-1696.205772702
gdb_83713,CN1C2CCC2CC1=O,2.62643,1.63799,1.16751,3.6515,79.49,-0.2333,0.0374,0.2708,1099.2656,0.172981,-403.19267,-403.184451,-403.183507,-403.225606,31.329,-1953.9519569071,-1966.5699078791,-1977.831811902,-1818.3711073491
gdb_60468,CC(O)COCC1CN1,4.72447,0.60894,0.56338,2.4896,80.23,-0.2474,0.073,0.3204,1982.6234,0.192431,-441.441915,-441.431398,-441.430453,-441.47866,37.464,-1973.3369649351,-1986.2893782041,-1998.736646728,-1826.519311714
gdb_73874,CC1=C(C=O)C(=N)OC1,2.27483,1.65805,0.97061,4.0059,76.64,-0.2543,-0.0748,0.1795,1156.862,0.123663,-437.930628,-437.922115,-437.921171,-437.964039,30.472,-1653.5276305941,-1662.406255435,-1671.2961754381,-1544.730747683
gdb_107064,COC12CC1C(C)CC2,3.69386,1.08921,0.96646,0.9352,85.69,-0.242,0.0873,0.3294,1338.3808,0.205929,-388.288809,-388.279545,-388.278601,-388.322426,35.898,-2162.5415960881,-2177.1700858961,-2190.210977934,-2007.63974442
gdb_8748,OC(C#C)C(O)C#N,4.1953,1.28899,1.20907,4.9324,60.31,-0.2904,0.0016,0.292,989.782,0.092774,-398.558204,-398.549603,-398.548658,-398.591345,30.278,-1324.01888964,-1330.1760079481,-1337.286939936,-1237.550659476
gdb_41490,C1CCC2=C(C1)CCC2,3.05298,1.35977,0.99897,0.1856,91.87,-0.2132,0.0393,0.2525,1260.9782,0.209713,-351.206163,-351.198093,-351.197149,-351.238661,32.385,-2247.356340037,-2262.7347031001,-2275.775595138,-2092.00832947
gdb_128403,CNC=Nc1nnon1,6.50132,0.81443,0.73639,6.5966,71.57,-0.2433,-0.0544,0.1889,1455.3131,0.10054,-466.135451,-466.127036,-466.126092,-466.169997,28.419,-1323.972453974,-1331.133586682,-1338.837514675,-1228.282351546
gdb_78778,CC1C2C3C(N13)C2(C)O,2.65411,1.77018,1.35576,2.9832,77.95,-0.2336,0.0666,0.3002,1023.3236,0.170082,-403.084289,-403.075888,-403.074944,-403.11644,33.698,-1885.9419039781,-1898.4456483121,-1909.707552335,-1749.8684598551
gdb_92903,CC1C=CCC(O)C1O,2.40423,1.51582,1.10306,2.0231,79.81,-0.2401,0.026,0.2661,1170.1085,0.182991,-424.242638,-424.233578,-424.232634,-424.275795,35.5,-1997.2356452001,-2010.2144138471,-2022.0693138751,-1855.1600774921
gdb_63834,CC1(C)CC2OC(=N)C12,2.75026,1.47465,1.22085,2.6996,79.89,-0.2572,0.0256,0.2828,1106.1002,0.170533,-403.142957,-403.134411,-403.133467,-403.175826,33.388,-1922.7566019901,-1935.1693575191,-1946.431261542,-1787.133709329
gdb_80201,CC1C2OC(=O)C12C#C,2.24843,1.60071,1.19968,4.0199,73.43,-0.2578,-0.0095,0.2483,1066.3235,0.110407,-420.591094,-420.582819,-420.581875,-420.623897,30.884,-1589.4137810461,-1597.553827794,-1605.8507517921,-1487.228960468
gdb_117440,OCCC(=N)OCC#N,5.08321,0.60503,0.54617,3.3542,71.88,-0.2699,-0.0024,0.2675,1906.509,0.133936,-455.145082,-455.13503,-455.134086,-455.181663,34.033,-1639.152654422,-1647.953468147,-1657.436384155,-1525.351387236
gdb_86731,CC1CC(C=C1)C(N)=O,3.65897,1.04499,0.93875,3.1299,81.25,-0.2278,0.0118,0.2396,1322.4662,0.171099,-403.202539,-403.193014,-403.19207,-403.23788,34.794,-1960.1448432281,-1971.9432674461,-1983.205171469,-1826.0731528151
gdb_88886,CC1CC1N=C1CCO1,4.3262,0.8333,0.77412,2.108,86.25,-0.2256,0.029,0.2546,1552.9536,0.170658,-403.133458,-403.12444,-403.123496,-403.168039,33.138,-1916.7958939991,-1928.9124652801,-1940.174369303,-1782.2472967461
gdb_98939,[NH3+]CC(=N)[N-]C(=O)C#N,4.16843,0.87565,0.73785,8.4787,73.81,-0.2539,-0.0636,0.1903,1447.4602,0.112966,-450.163361,-450.154076,-450.153132,-450.198464,32.609,-1490.090401508,-1497.594781639,-1505.8917056371,-1388.372447626
gdb_58831,CC(O)C12NC1C1CC21,3.27033,1.31926,1.11649,1.8716,78.14,-0.2081,0.0664,0.2744,1153.1219,0.170313,-403.058816,-403.050332,-403.049388,-403.091679,33.85,-1869.957367221,-1882.409028308,-1893.670932331,-1734.330709506
gdb_35301,C#CC1CC2(CN12)C#C,5.77504,0.99068,0.92875,1.5854,84.12,-0.238,0.0046,0.2426,1240.519,0.122279,-363.494243,-363.485881,-363.484937,-363.526994,32.197,-1653.043821155,-1662.0184548731,-1670.908374876,-1544.3448296481
gdb_12049,OC1(CN2CC12)C#C,4.0647,1.72216,1.53578,1.8295,66.81,-0.2436,0.0216,0.2652,854.7735,0.117493,-362.569342,-362.561913,-362.560969,-362.600637,28.634,-1467.341317731,-1476.011609584,-1484.309161091,-1366.5997678531
gdb_64565,CC1(C=O)C2CCC1O2,3.19775,1.41227,1.23169,2.8393,75.09,-0.2389,-0.021,0.2179,1065.4777,0.159351,-423.017472,-423.009409,-423.008464,-423.050004,31.285,-1856.2845736201,-1868.111863252,-1878.780143761,-1727.187774559
gdb_95022,CC1OCC2C3CN3C12,2.57213,1.87305,1.44542,1.393,77.02,-0.2303,0.0766,0.307,983.0441,0.173168,-403.103946,-403.09647,-403.095526,-403.135506,30.232,-1898.2768483911,-1911.36103855,-1922.622942573,-1761.8325464491
gdb_41781,C1OC2C=CCCCC12,2.85925,1.52303,1.11822,1.9558,82.77,-0.2375,0.0146,0.2521,1131.1578,0.185408,-387.081918,-387.074162,-387.073217,-387.114141,30.98,-2033.058251483,-2046.8559193751,-2058.710191894,-1890.6526140411
gdb_64916,CC1(NC1(C)C#C)C=O,2.24135,1.45631,1.03971,2.2648,81.03,-0.2537,-0.0335,0.2202,1189.0357,0.143612,-401.907158,-401.897171,-401.896227,-401.941848,36.322,-1775.133227213,-1784.8646367851,-1794.940548798,-1654.023990213
gdb_108164,CC1C2C=CCC12CO,2.45804,1.39971,1.19213,1.2619,83.57,-0.223,0.0232,0.2463,1160.3868,0.182748,-387.085425,-387.076508,-387.075563,-387.118735,34.475,-2035.2589255461,-2048.3280554891,-2060.182328008,-1893.5353903871
gdb_99034,CCC(=O)NC(=NC)C,4.64796,0.7393,0.64802,1.1795,86.41,-0.2384,-0.0063,0.2321,1780.9535,0.179733,-420.457667,-420.44633,-420.445385,-420.496429,38.405,-1971.2931681221,-1982.842471267,-1994.696743786,-1832.374598193
gdb_124345,CC(=O)n1c(=O)[nH]cn1,2.86287,1.63811,1.04863,5.5568,65.4,-0.2453,-0.0296,0.2157,1058.2726,0.101226,-470.072037,-470.064071,-470.063127,-470.10505,28.57,-1445.054708087,-1452.498219845,-1460.202147838,-1348.762824528
gdb_28936,Cc1cccn1CC#C,2.83017,1.28864,1.02641,1.7129,84.4,-0.1954,0.0293,0.2247,1201.5895,0.147147,-364.812409,-364.803511,-364.802567,-364.846451,33.177,-1852.353229735,-1862.7686241171,-1872.84453613,-1731.0933905751
gdb_25282,c1cn2c(n1)C(=O)CC2,3.1805,1.73303,1.13763,5.9817,75.41,-0.2419,-0.0491,0.1928,1001.5949,0.116279,-416.874399,-416.867684,-416.86674,-416.90595,25.465,-1606.315108452,-1615.4334417311,-1623.730365729,-1502.98445644
gdb_123681,C1C2OC2C2=C1N=NN2,4.12634,1.59176,1.24705,4.0506,66.41,-0.2456,-0.0129,0.2327,931.2766,0.104372,-432.837393,-432.831345,-432.830401,-432.867798,24.096,-1434.4893390541,-1443.1370405831,-1450.840968576,-1336.8169356951
gdb_107492,OCC12CC1CC21CN1,2.01644,1.84263,1.24871,2.1665,79.1,-0.2285,0.0685,0.297,1085.8996,0.171698,-403.084911,-403.076535,-403.07559,-403.117576,33.03,-1886.332214576,-1898.8516466351,-1910.112923149,-1750.5813100791
gdb_5153,C#CCn1cccc1,5.34585,1.30412,1.24495,1.6363,72.64,-0.2053,0.0273,0.2326,995.5139,0.119384,-325.517427,-325.51007,-325.509126,-325.550064,27.317,-1571.440040759,-1580.156140769,-1588.453692276,-1471.7966316311
gdb_100597,CCN(C)C(=O)NC=N,3.56545,0.86799,0.74925,3.1003,81.85,-0.2399,0.0089,0.2488,1560.9405,0.1704,-436.511818,-436.501202,-436.500258,-436.548734,36.586,-1856.669236637,-1867.781793518,-1879.043697541,-1722.9696590611
gdb_40427,C1CC1C12CC1CCC2,3.23783,1.19248,1.08933,0.1276,89.07,-0.236,0.0903,0.3264,1249.4006,0.208309,-351.147493,-351.139253,-351.138309,-351.18042,33.441,-2210.540387007,-2225.8120735401,-2238.852965578,-2055.4615778011
gdb_132616,c1cc(c(cc1F)O)N,3.16442,1.29395,0.91931,2.0483,72.89,-0.1906,0.005,0.1956,1162.2357,0.113184,-461.976456,-461.968695,-461.967751,-462.008295,30.689,-1585.725283144,-1594.1872420091,-1602.4841660071,-1482.714660722
gdb_106447,OCC12CN(C1)C2C#N,2.73391,1.30246,1.04344,4.5019,73.45,-0.2513,0.0025,0.2538,1155.3429,0.13636,-417.927901,-417.919617,-417.918673,-417.961169,30.716,-1639.5454750561,-1649.456352202,-1658.93926821,-1523.921294225
gdb_131545,OC1CNC2=C1ON=C2,3.03284,1.62506,1.14595,3.6752,67.31,-0.2182,-0.0218,0.1964,1012.0073,0.114949,-453.911096,-453.903887,-453.902943,-453.943232,27.328,-1492.666953462,-1501.4746697861,-1509.771593784,-1389.447370543
gdb_99941,CCC(C)(C)C#CC=O,3.49888,0.68278,0.6572,3.992,91.52,-0.2612,-0.0561,0.2052,1804.5514,0.178561,-387.081366,-387.070062,-387.069118,-387.120532,39.216,-2032.7118665151,-2044.2831324751,-2056.138032503,-1894.6630240601
gdb_71008,OC12CC3(COC13)OC2,3.08902,1.64814,1.5018,2.5779,68.81,-0.2366,0.0483,0.2848,927.6173,0.135514,-458.837165,-458.830037,-458.829093,-458.868164,29.284,-1606.8070755081,-1617.4433530581,-1626.9262690661,-1489.8632432501
gdb_60706,OC(C=O)C#CC1CC1,4.71213,0.63148,0.59364,2.9886,81.43,-0.249,-0.0409,0.2081,1852.7244,0.133542,-421.78588,-421.776372,-421.775428,-421.822231,33.289,-1711.3011292061,-1720.444562845,-1729.927478853,-1597.971748788
gdb_120738,CCCC1OC1C(C)C,3.0267,0.72996,0.67973,1.6391,90.27,-0.2556,0.0878,0.3434,1860.5831,0.226555,-389.48979,-389.478606,-389.477662,-389.526826,40.509,-2288.3163625031,-2303.5171405191,-2317.744024567,-2122.1890023341
gdb_34909,C#CC1C2CC2C2NC12,2.87948,1.59699,1.28841,2.0267,80.04,-0.2326,0.0616,0.2942,1021.6059,0.149111,-364.740871,-364.733462,-364.732518,-364.772546,30.281,-1807.4624908931,-1818.8122461761,-1828.888158189,-1684.7173379301
gdb_88605,CC1OC1C1C(O)C1O,2.71379,1.24418,1.02856,2.8316,71.2,-0.2336,0.0451,0.2787,1209.7301,0.156969,-460.110252,-460.100813,-460.099869,-460.144791,34.934,-1777.8290058771,-1788.792215616,-1799.461123634,-1649.735593707
gdb_86397,CC1CC(C)C2(CC2)O1,2.44477,1.41976,1.03623,1.4862,86.04,-0.2185,0.0869,0.3054,1267.1112,0.205354,-388.296346,-388.287046,-388.286102,-388.330781,36.262,-2167.2711314211,-2181.8770309051,-2194.917922943,-2012.8825821151
gdb_105271,COC1(CC1O)C1CO1,2.27287,1.43849,1.04295,3.5237,71.4,-0.2383,0.0685,0.3068,1189.4028,0.156524,-460.100412,-460.090966,-460.090022,-460.134748,34.644,-1771.6543173171,-1782.6131344931,-1793.282042511,-1643.43352082
gdb_38785,C1C2OC3CC4C(C12)C34,2.86786,1.95079,1.63125,1.374,76.63,-0.2231,0.0738,0.2969,902.2704,0.162693,-385.837455,-385.831031,-385.830087,-385.867807,27.856,-1879.99813873,-1892.854543122,-1903.52345114,-1749.789393721
gdb_122521,CCCCC1OC1CC,4.18164,0.56115,0.54365,1.6651,91.08,-0.2558,0.0931,0.3489,2215.7713,0.226987,-389.488398,-389.477213,-389.476269,-389.526068,39.839,-2287.4428699751,-2302.6430204821,-2316.86990453,-2121.7133505121
gdb_51435,N=C1C(OC=O)C2CN12,3.41903,1.07884,0.90769,2.6994,69.0,-0.2644,-0.0192,0.2452,1240.6118,0.111916,-453.909874,-453.901922,-453.900977,-453.943504,28.439,-1491.900137464,-1500.241614601,-1508.53791109,-1389.618052991
gdb_106966,CCC12CC(C)(O)C1O2,3.49041,1.05176,0.98676,3.0256,78.93,-0.242,0.0718,0.3139,1324.932,0.17954,-424.197713,-424.187993,-424.187049,-424.231948,36.913,-1969.0448033751,-1981.6094160821,-1993.46431611,-1827.6456903691
gdb_5236,CNCc1ncco1,6.89513,1.14586,1.02838,2.0173,67.22,-0.2276,0.0039,0.2315,1140.7267,0.132041,-379.938469,-379.930857,-379.929913,-379.971262,26.923,-1550.025041116,-1559.468424057,-1568.358971569,-1443.229911915
gdb_81458,CC1C2CC3OC3C1O2,2.274,1.98141,1.67177,0.5749,72.87,-0.2444,0.0593,0.3037,932.4017,0.161046,-422.992331,-422.98508,-422.984136,-423.023642,29.464,-1840.508369851,-1852.845196791,-1863.514104809,-1710.6453823011
gdb_29080,CC1=CNC(=N)C(=N)O1,3.09385,1.45565,0.99603,4.2332,78.84,-0.2016,-0.0308,0.1709,1145.5912,0.125615,-434.100478,-434.092303,-434.091359,-434.133317,30.819,-1599.234924405,-1608.3250197791,-1617.214939782,-1489.71891618
gdb_78218,CC1C2C(N2C)C1(C)O,2.2634,1.54949,1.24228,2.3394,82.38,-0.2215,0.0674,0.2889,1151.7656,0.191851,-404.301388,-404.291601,-404.290657,-404.335013,37.838,-2021.830860455,-2035.2419828031,-2047.689878836,-1873.311402826
gdb_33507,N#CC1(CC2CC2)CO1,2.67034,1.20634,0.92899,3.6553,76.38,-0.2875,0.005,0.2924,1279.1747,0.146749,-401.922737,-401.913946,-401.913002,-401.956956,32.24,-1784.909189924,-1795.3911002601,-1805.467012273,-1663.504396185
gdb_109471,CCN1C(=NCC1=O)C,1.97402,1.82126,1.0351,3.1654,77.62,-0.2376,-0.0067,0.2309,1182.057,0.159226,-419.275643,-419.266472,-419.265527,-419.309901,33.304,-1857.41408982,-1868.545471971,-1879.21375248,-1729.040181127
gdb_26529,CC1=C(N)C(=N)N=CO1,2.42278,1.85521,1.05897,3.1283,78.04,-0.2033,-0.0239,0.1794,1081.437,0.125907,-434.106308,-434.098125,-434.097181,-434.13897,30.829,-1602.893301875,-1611.978377177,-1620.86829718,-1493.266224557
gdb_80700,CC1C2CN(C=O)C12C,2.24228,1.42907,1.22228,4.239,81.18,-0.2297,0.0273,0.257,1153.2366,0.169994,-403.145651,-403.136418,-403.135474,-403.179653,34.136,-1924.447111236,-1936.4287680821,-1947.690672105,-1789.535186272
gdb_39973,C1CC11CC2C3CC1N23,3.51545,1.55151,1.39062,1.6589,81.12,-0.2285,0.0853,0.3138,1003.3184,0.173948,-365.96834,-365.961386,-365.960441,-365.99947,29.149,-1949.8587157001,-1963.2710930661,-1974.53236958,-1813.40060856
gdb_22656,ON=C1CNC(C1)C=O,4.90052,0.87907,0.79375,1.9704,72.97,-0.232,-0.0338,0.1981,1386.7586,0.135528,-455.109436,-455.100739,-455.099795,-455.143532,31.547,-1616.784468608,-1626.435557028,-1635.918473036,-1501.423841557
gdb_92377,CC1CC2CCC12C#C,2.04346,1.62799,1.21986,0.7201,89.18,-0.2409,0.0422,0.2831,1154.4943,0.181805,-349.903824,-349.894864,-349.893919,-349.937308,35.053,-2057.9785164,-2071.0212909651,-2082.875563484,-1916.620191479
gdb_129518,c1c(nno1)NC(=O)N,5.29047,1.0041,0.84455,4.6936,61.93,-0.2399,-0.0377,0.2023,1241.8953,0.089873,-486.07782,-486.070049,-486.069105,-486.110716,28.24,-1300.07942129,-1306.75611705,-1313.867049038,-1210.091493145
gdb_31178,CNc1c(cco1)C=O,2.75777,1.2899,0.8859,4.8684,78.4,-0.2003,-0.0223,0.1781,1255.6011,0.124124,-437.923919,-437.915266,-437.914322,-437.957695,30.852,-1649.3176727131,-1658.108446294,-1666.998366297,-1540.749830587
gdb_117880,COCC(O)C#CC=O,2.32923,0.75737,0.59946,3.4068,77.34,-0.2697,-0.0657,0.204,1808.5114,0.131823,-458.914682,-458.903948,-458.903004,-458.952489,35.183,-1655.4496906611,-1663.8231707571,-1673.3060867651,-1542.7779396751
gdb_110877,CCC1C2CC(C)OC12,2.57806,1.2236,1.06386,1.3031,85.55,-0.2318,0.0831,0.3149,1299.4926,0.206039,-388.290706,-388.281435,-388.28049,-388.325085,35.46,-2163.7319806611,-2178.3560779061,-2191.396342435,-2009.3082908511
gdb_119425,COCC12CC1(C)CC2,2.84894,1.12309,0.953,1.1546,87.65,-0.2338,0.0837,0.3175,1372.6071,0.204589,-388.259151,-388.249295,-388.248351,-388.293864,36.749,-2143.930934166,-2158.187938646,-2171.228830684,-1989.7168323621
gdb_67310,CC12C3CC1N3C2C#N,3.10828,1.48089,1.22548,4.6871,77.29,-0.2537,0.009,0.2627,1041.7367,0.136085,-380.790692,-380.783058,-380.782114,-380.822703,29.46,-1690.121445438,-1700.440830943,-1709.923746951,-1573.9645094661
gdb_79768,CC1C2C3C4C(CN24)N13,2.99177,2.00514,1.80201,0.3894,77.08,-0.194,0.0684,0.2624,867.1378,0.162112,-381.950197,-381.9436,-381.942656,-381.981094,27.431,-1789.8696485691,-1802.6168663951,-1813.285774413,-1659.6427057991
gdb_42225,O=C(C#C)C1C2CCN12,4.17536,1.12102,1.01686,1.9937,79.32,-0.2438,-0.0676,0.1762,1175.8315,0.123295,-400.669684,-400.661582,-400.660638,-400.703078,30.231,-1626.4587748611,-1635.5959334101,-1644.485853413,-1517.9072479691
gdb_109036,CC1C2OC2C=C1CO,2.75779,1.3167,0.99842,1.0914,76.13,-0.2386,0.0013,0.2399,1208.3329,0.158909,-423.009777,-423.001169,-423.000225,-423.043035,32.718,-1851.4558918651,-1862.941189092,-1873.61009711,-1722.814664338
gdb_29492,c1c(c2c([nH]1)nc[nH]2)N,3.37049,1.65645,1.11386,2.4948,74.4,-0.1751,0.027,0.2021,1015.0372,0.116744,-413.026014,-413.018541,-413.017597,-413.05757,28.891,-1540.579775648,-1549.2218295961,-1557.518753594,-1436.892071015
gdb_69379,OC12CC1C(C2)C1CO1,3.59191,1.11983,1.01569,2.5675,75.59,-0.2506,0.0831,0.3337,1222.6655,0.158495,-422.964389,-422.956075,-422.955131,-422.997462,32.113,-1822.9745133731,-1834.6442982461,-1845.313206264,-1694.217196681
gdb_60412,CC(C)OCC1CCC1,4.09962,0.69625,0.62317,0.8691,90.81,-0.2455,0.0866,0.3321,1906.134,0.227524,-389.483335,-389.472697,-389.471753,-389.520219,38.875,-2284.2657919081,-2299.809189838,-2314.036073886,-2118.043050371
gdb_106384,CCC12CC(O1)C1NC21,3.39264,1.42498,1.25185,2.9436,77.9,-0.2268,0.0767,0.3035,1082.9773,0.171986,-403.08606,-403.078359,-403.077415,-403.118109,31.205,-1887.053222417,-1899.996223051,-1911.258127074,-1750.9157723761
gdb_69801,OC12CC1C1CN1C2=O,2.64124,1.92796,1.35156,3.3445,68.14,-0.2512,-0.0239,0.2272,938.8984,0.124597,-437.862744,-437.855361,-437.854417,-437.89435,29.105,-1610.9298096381,-1620.517519649,-1629.407439652,-1501.000272982
gdb_74023,CC1=C2CCC2NC1=O,2.83196,1.57348,1.08216,4.0166,81.09,-0.2381,-0.0206,0.2174,1113.1124,0.148915,-401.97963,-401.971556,-401.970612,-402.012336,30.758,-1820.6100594611,-1831.5418937501,-1841.617805763,-1698.2558446051
gdb_116409,COC1CCNCC1=O,2.79533,1.31393,0.96678,3.4337,76.13,-0.2218,-0.0174,0.2044,1248.3438,0.171585,-440.28961,-440.280693,-440.279749,-440.323352,33.158,-1878.106826604,-1890.286148785,-1901.548052808,-1742.7757256281
gdb_73009,CC12COC1C21CCO1,2.75778,1.53506,1.20923,1.523,75.67,-0.2133,0.0579,0.2712,1086.4983,0.158434,-422.956213,-422.947846,-422.946901,-422.989258,31.496,-1817.8439997891,-1829.4805266851,-1840.148807194,-1689.069112845
gdb_98948,C#CC(=N)NC(=O)CO,4.1301,0.81526,0.68378,6.4159,73.19,-0.2472,-0.0444,0.2029,1544.2759,0.109569,-453.919915,-453.909932,-453.908988,-453.956836,33.964,-1498.2009553331,-1505.267961691,-1513.564885689,-1397.984002979
gdb_102265,NC(=O)OC(CO)C#C,2.39083,1.08438,0.92784,2.726,67.89,-0.2633,0.0257,0.289,1306.0854,0.121635,-475.02045,-475.010531,-475.009587,-475.056501,35.103,-1573.215891229,-1581.211610907,-1590.10153091,-1465.819608406
gdb_70729,CC12OC1COCC=C2,2.6368,1.60166,1.25017,1.7454,75.82,-0.2466,-0.0097,0.2369,1060.1547,0.159562,-423.00122,-422.993083,-422.992139,-423.033488,31.739,-1846.086297352,-1857.8671513181,-1868.536059336,-1716.823835915
gdb_44806,O=C1CC2OC12C1CO1,2.83265,1.51182,1.17693,2.0274,65.94,-0.2501,-0.0343,0.2158,1038.4223,0.110775,-457.706802,-457.699099,-457.698154,-457.739619,28.316,-1525.3457396551,-1533.844094042,-1542.140390531,-1422.913680531
gdb_74520,CC1=CC2(COC2)OC1,3.96859,1.0866,0.98617,3.1025,79.01,-0.233,0.0123,0.2453,1261.2219,0.158622,-423.013729,-423.005205,-423.004261,-423.047302,31.551,-1853.9358074331,-1865.4738154161,-1876.142723434,-1725.4922452411
gdb_76616,CC1C(N1C)C(C)(C)C,2.34305,1.12776,0.96384,1.0913,93.44,-0.2187,0.0834,0.3021,1445.1636,0.237291,-369.600204,-369.588731,-369.587787,-369.636072,43.081,-2345.331202734,-2361.2391833931,-2376.059063446,-2171.73334792
gdb_12764,CC12CN1CC2C=O,3.03042,1.91773,1.58152,1.6201,68.56,-0.2354,-0.0278,0.2076,880.207,0.141098,-363.82765,-363.819831,-363.818886,-363.859963,28.675,-1629.089292589,-1639.2919614201,-1648.774877428,-1515.615585101
gdb_22364,NC1=CC(=NO)C(O)C1,2.35829,1.34146,0.89348,3.1421,79.65,-0.193,-0.0042,0.1888,1259.367,0.136002,-455.123879,-455.114869,-455.113925,-455.158092,33.921,-1625.847581095,-1635.302259198,-1644.785175206,-1510.560372597
gdb_110866,COC1C2CC(C)C12O,2.16316,1.40364,1.20461,1.2038,79.03,-0.2356,0.0796,0.3152,1190.9339,0.180481,-424.183028,-424.173257,-424.172312,-424.21727,36.339,-1959.82983371,-1972.362443458,-1984.216715977,-1818.4351132671
gdb_34023,C#CC12CC1OCCN2,3.11635,1.36059,1.1681,1.1883,78.61,-0.2159,0.0424,0.2583,1099.7855,0.148007,-401.881991,-401.873908,-401.872964,-401.914361,31.947,-1759.3407082101,-1770.266894918,-1780.342806931,-1636.77565033
gdb_36157,C#CCC12CC3C1N3C2,4.1929,1.13977,1.11578,1.5652,79.83,-0.2364,0.0452,0.2815,1140.7525,0.147564,-364.708523,-364.700777,-364.699833,-364.740998,30.569,-1787.1638297611,-1798.3021145111,-1808.378026524,-1664.9206839981
gdb_110733,CC12C(CO)C1OC2=N,2.525,1.2922,1.08632,2.1608,73.67,-0.261,0.0157,0.2767,1184.2666,0.146466,-439.052575,-439.043552,-439.042608,-439.086665,33.15,-1729.7078507031,-1740.043551442,-1750.119463455,-1607.966084631
gdb_1601,NC(C#N)C(N)=O,3.97309,2.36945,1.54966,2.2356,51.07,-0.2641,-0.0015,0.2626,733.738,0.090402,-356.730212,-356.722687,-356.721743,-356.762044,26.165,-1174.928398821,-1180.870909051,-1187.390100052,-1096.405687615
gdb_12687,CC1CCC(C)=C1C,2.78604,1.85176,1.19312,0.1763,85.74,-0.2148,0.0387,0.2534,1093.7869,0.19968,-313.106873,-313.097651,-313.096707,-313.140226,34.478,-2088.899022375,-2102.665314817,-2115.113838359,-1943.214650408
gdb_29858,Cn1cc2c(c1)NCC2,4.62809,1.19174,0.97279,1.5015,85.39,-0.1682,0.0471,0.2153,1228.5949,0.162698,-382.09698,-382.08901,-382.088066,-382.129413,30.774,-1881.977302116,-1893.862950085,-1904.531858103,-1752.71421317
gdb_71489,CC12NC3C1C=CC23O,2.21041,2.02021,1.73523,1.9889,75.54,-0.2229,-0.0025,0.2205,916.7234,0.147746,-401.87613,-401.86852,-401.867576,-401.90747,31.172,-1755.662877961,-1766.885876426,-1776.961788439,-1632.451485811
gdb_31812,CCc1cnc(nc1)O,4.67531,0.99131,0.8804,2.7971,77.99,-0.2456,-0.0387,0.2069,1325.6364,0.138058,-418.083287,-418.075248,-418.074303,-418.116648,29.869,-1737.05158853,-1747.116205381,-1756.59849388,-1621.485766036
gdb_7524,OC1CC1(O)CC#C,5.11848,1.20286,1.14254,2.1095,66.26,-0.2399,0.0396,0.2795,1056.562,0.127319,-383.681333,-383.672671,-383.671726,-383.71429,32.39,-1549.544996731,-1558.330122731,-1567.220042734,-1443.2129691721
gdb_133033,CCc1ccc(cc1)F,4.45194,0.92572,0.82191,1.5845,82.39,-0.233,-0.0069,0.226,1390.583,0.148219,-409.993025,-409.984891,-409.983947,-410.02645,30.907,-1881.0598839581,-1891.9546952161,-1902.030607229,-1759.5521787431
gdb_115371,OCC1CCC(O)C=C1,3.42866,0.96722,0.86208,2.3995,80.71,-0.2458,0.014,0.2599,1396.5227,0.18332,-424.234658,-424.225415,-424.224471,-424.268657,35.128,-1992.2281233801,-2005.09205788,-2016.946957908,-1850.68091825
gdb_87315,OC1CC1(CC#N)C#N,1.96509,1.42266,0.9802,6.0844,70.35,-0.301,0.0059,0.3069,1192.8039,0.111388,-416.813209,-416.804228,-416.803284,-416.847576,31.906,-1567.917832742,-1575.6142306271,-1583.911154625,-1466.3542460741
gdb_68989,CC12CC1(CC2)C1CC1,2.77935,1.29568,1.06276,0.3333,90.51,-0.2279,0.0911,0.319,1258.7071,0.206009,-351.122525,-351.113531,-351.112587,-351.156169,35.398,-2194.872742295,-2209.6712870421,-2222.71217908,-2040.243857042
gdb_99650,COC(C#C)C1CC1C,2.24702,1.17816,0.88954,0.9262,85.34,-0.26,0.0385,0.2985,1402.413,0.179398,-387.029369,-387.018937,-387.017993,-387.065124,37.871,-2000.083281042,-2012.20173485,-2024.056634878,-1859.894005388
gdb_29009,Cc1c(cncn1)C=O,2.58041,1.60687,0.99635,2.4462,75.64,-0.2621,-0.0842,0.1779,1115.0254,0.113487,-416.876753,-416.868866,-416.867921,-416.909666,28.104,-1607.792264638,-1616.1751573691,-1624.471453858,-1505.316279884
gdb_129045,N=C1C=CNN=NC1=N,2.6548,1.79353,1.09265,4.3277,79.07,-0.2396,-0.0805,0.159,1023.0606,0.10339,-428.996571,-428.989236,-428.988292,-429.029905,27.288,-1373.499856817,-1381.339326754,-1389.043254747,-1277.305237153
gdb_110567,COC1C2C3CC2(C)C13,3.55059,1.18678,1.04431,1.1729,84.0,-0.2425,0.0944,0.3369,1246.1114,0.181668,-387.010517,-387.001911,-387.000967,-387.043697,33.107,-1988.253481374,-2001.517766616,-2013.372666644,-1846.448370045
gdb_115898,CCC1COC2CN1C2,3.13851,1.29767,1.10638,0.3147,81.57,-0.21,0.0819,0.2918,1198.1658,0.196323,-404.31167,-404.303482,-404.302538,-404.344259,32.653,-2028.2829079931,-2042.697417232,-2055.145313265,-1879.1133510401
gdb_96371,CC1OCCOC11CC1,2.26941,1.81255,1.17663,0.0985,78.77,-0.2336,0.0893,0.3228,1109.9462,0.183039,-424.213367,-424.205015,-424.20407,-424.245827,33.382,-1978.8678292611,-1992.29087428,-2004.145146799,-1836.35488778
gdb_182,C1C(=NO)CN1,9.72664,2.54748,2.08411,1.2383,49.95,-0.23,0.0026,0.2326,576.9778,0.096619,-302.472397,-302.466506,-302.465561,-302.501719,20.934,-1065.599388278,-1072.567248214,-1079.086439215,-988.25137392
gdb_95849,CC1CCOC(C1)C#N,2.40692,1.33399,1.09188,3.616,78.57,-0.2751,0.0202,0.2953,1202.8257,0.172368,-403.178501,-403.16988,-403.168936,-403.211628,32.932,-1945.060781886,-1957.42647424,-1968.688378263,-1809.599786547
gdb_67227,OC12C3CC(C1N3)C2=O,2.66929,1.99402,1.48085,2.3364,68.15,-0.2356,-0.0153,0.2203,893.7856,0.126062,-437.846846,-437.839992,-437.839048,-437.87785,27.713,-1600.9536715561,-1610.8733338281,-1619.763253831,-1490.6463744821
gdb_59973,CC(O)CC(O)C(N)=O,3.08704,0.89579,0.74548,4.9978,72.55,-0.2488,0.0098,0.2585,1531.9315,0.168963,-477.4632,-477.452787,-477.451843,-477.499044,38.109,-1850.3602611511,-1861.600202359,-1872.8621063821,-1716.0921604211
gdb_117443,C#CCNC(=O)CCO,4.43088,0.61281,0.57565,1.9107,76.29,-0.2494,0.0221,0.2716,1898.4264,0.144765,-439.073299,-439.062629,-439.061685,-439.111528,36.456,-1742.7123472191,-1752.014540635,-1762.090452648,-1623.5678408981
gdb_25521,c1cnc(cn1)OC=O,5.51306,1.01086,0.8596,3.2807,69.53,-0.2676,-0.0683,0.1993,1230.0528,0.090493,-452.811916,-452.804775,-452.803831,-452.844391,25.324,-1430.773230756,-1437.8465122041,-1444.957444192,-1341.13733516
gdb_72398,CC12COC(C)(O1)C=C2,3.06405,1.57845,1.49722,1.4729,75.1,-0.2409,0.0052,0.2461,996.063,0.158478,-423.035197,-423.027204,-423.02626,-423.066933,32.31,-1867.4071706451,-1879.278385907,-1889.947293925,-1737.81087442
gdb_57723,CC(O)(COC=N)C#N,3.72823,0.8877,0.87458,1.4762,71.7,-0.2738,0.0057,0.2795,1364.4025,0.133276,-455.147887,-455.137922,-455.136978,-455.183144,35.13,-1640.9128171671,-1649.768224175,-1659.251140183,-1526.280728065
gdb_24088,C#CCNc1c[nH]cn1,3.63588,1.04142,0.93606,2.7433,75.94,-0.1856,0.0367,0.2223,1259.261,0.125436,-396.919069,-396.91067,-396.909726,-396.952947,31.201,-1622.074996987,-1631.025157854,-1639.915077857,-1513.466994285
gdb_2825,O=CC1CC1C=O,4.90354,1.6547,1.35555,3.2289,57.35,-0.2574,-0.0419,0.2155,844.5763,0.099929,-344.458268,-344.451318,-344.450374,-344.489721,24.096,-1313.760372508,-1320.953508175,-1328.065695181,-1228.98265159
gdb_64359,CC1(O)CCCC1(C)O,1.82985,1.80463,1.44491,2.2535,79.92,-0.252,0.0587,0.3106,1100.0354,0.204521,-425.45222,-425.442245,-425.441301,-425.486121,39.225,-2128.4076165241,-2142.5893199241,-2155.630211962,-1973.4279537401
gdb_77762,CC1C2C(=O)C1C21CC1,2.74615,1.51389,1.13572,3.0114,81.13,-0.2383,0.0144,0.2527,1124.832,0.158583,-385.840266,-385.832147,-385.831203,-385.872601,32.01,-1881.762066529,-1893.5548431661,-1904.223751184,-1752.797671867
gdb_57864,CC(C)C(=O)C(C)C=O,2.23601,1.18248,0.90664,2.12,80.16,-0.246,-0.0468,0.1992,1382.184,0.17833,-424.265133,-424.25408,-424.253136,-424.302085,38.476,-2011.3514601551,-2023.079603365,-2034.934503393,-1871.657289102
gdb_37388,C1C2C1C1CC3C2CC13,2.71523,2.09802,1.69006,0.1725,84.17,-0.2449,0.0857,0.3306,910.7166,0.187396,-349.908517,-349.902298,-349.901354,-349.93853,28.2,-2060.9234161371,-2075.686192871,-2087.541092899,-1917.3870074771
gdb_123995,C1NC1C1=NC=CN=N1,4.57632,1.20524,1.02318,2.866,75.15,-0.2335,-0.0696,0.164,1130.2585,0.115043,-412.96419,-412.95712,-412.956176,-412.996377,26.205,-1501.784659232,-1510.679599307,-1518.976523305,-1398.492912778
gdb_124707,CC(CO)N1N=CC=N1,3.87258,0.98934,0.96485,1.4046,74.1,-0.2576,0.0006,0.2582,1285.4042,0.148633,-435.268646,-435.259742,-435.258798,-435.303327,31.636,-1704.419238003,-1714.828984804,-1724.904896817,-1582.6881395841
gdb_64900,CC1(OC1(C)C#N)C#C,2.06301,1.72189,1.08061,4.0277,76.29,-0.2771,-0.005,0.2722,1125.5832,0.119849,-400.710577,-400.700861,-400.699917,-400.74483,34.998,-1652.1195003981,-1660.243859421,-1669.133779424,-1544.107003737
gdb_57930,CC(C)C(=O)OC(C)=N,3.21784,0.97926,0.83885,1.9958,77.39,-0.2719,-0.0065,0.2654,1457.166,0.167543,-440.337135,-440.326413,-440.325469,-440.374298,37.264,-1907.9291918291,-1918.9758602651,-1930.2377642881,-1774.7447991421
gdb_87306,CC1OC1(CC#N)C#N,2.15868,1.36062,0.96534,6.6653,70.84,-0.3156,-0.0156,0.3,1216.1224,0.110509,-416.809755,-416.800623,-416.799679,-416.844391,31.774,-1565.7504166561,-1573.352060682,-1581.64898468,-1464.3556299091
gdb_80677,CC1C2OC(C3CN3)C12,3.02436,1.35345,1.15094,2.2529,78.46,-0.2387,0.0694,0.3081,1141.6389,0.171528,-403.069748,-403.061325,-403.060381,-403.103056,32.048,-1876.8172956091,-1889.307234745,-1900.569138768,-1741.469879399
gdb_41802,C1CC2OC1CCC=C2,2.33416,1.91204,1.4536,1.5155,82.29,-0.2351,0.0219,0.257,1009.5328,0.186659,-387.110534,-387.103111,-387.102167,-387.142504,30.189,-2051.015049027,-2065.021677416,-2076.876577444,-1908.450651808
gdb_26756,C1Cn2c1nc(c2N)O,3.10901,1.52876,1.04742,1.9492,73.01,-0.1859,0.0382,0.2241,1095.5036,0.126263,-434.062252,-434.054055,-434.053111,-434.095342,30.061,-1575.247765371,-1584.324055547,-1593.21397555,-1465.889261905
gdb_65757,CC1(COC1=O)NC=O,2.99661,1.20612,1.14621,1.5614,65.25,-0.2686,-0.0083,0.2603,1113.3364,0.123403,-475.071348,-475.062552,-475.061608,-475.105219,31.202,-1605.1548443111,-1613.855256596,-1622.745176599,-1496.390591868
gdb_61306,CN(CC#N)CC1CC1,5.25249,0.70001,0.65557,4.2441,84.61,-0.2349,0.0236,0.2585,1716.1456,0.181823,-383.251677,-383.241842,-383.240898,-383.287064,35.66,-1978.708441975,-1991.200891147,-2003.055791175,-1837.928052843
gdb_130621,c1c2c([nH]n1)CC(=O)C2,4.77662,1.25152,1.00399,1.4938,71.18,-0.2382,-0.0285,0.2096,1094.5394,0.115757,-416.8535,-416.846686,-416.845742,-416.885043,26.348,-1593.2007978611,-1602.257007749,-1610.553931747,-1489.8651257771
gdb_123321,C#Cc1nc(on1)C#N,6.67302,0.96032,0.8395,3.1634,70.29,-0.2965,-0.0994,0.1971,1223.3754,0.053736,-430.427929,-430.420805,-430.41986,-430.459881,25.244,-1178.232233706,-1182.650524575,-1187.9818410391,-1108.272510314
gdb_125022,Cc1c(c(=O)onn1)N,2.42851,1.82993,1.05042,6.0997,71.33,-0.2442,-0.0759,0.1683,1056.1595,0.098742,-470.004968,-469.996215,-469.995271,-470.038424,31.095,-1402.9683069661,-1409.917969141,-1417.6218971341,-1306.954409894
gdb_86056,CC1CC(N)=C(C)C1=O,2.25638,1.53653,0.9695,5.4437,85.58,-0.2112,-0.0074,0.2038,1247.3696,0.170599,-403.215439,-403.205685,-403.204741,-403.250062,36.018,-1968.239709328,-1979.8944339851,-1991.156338008,-1833.7174674531
gdb_19501,N#CC1C2COCC12,3.41847,2.00216,1.82308,5.1981,64.84,-0.2643,0.0291,0.2934,783.8246,0.121023,-362.666132,-362.659522,-362.658577,-362.696985,24.816,-1528.077913841,-1537.262135565,-1545.559059563,-1427.059004985
gdb_27194,Cc1c2c(c[nH]1)CC=C2,3.22063,1.55482,1.06237,1.8096,88.26,-0.1805,0.0153,0.1958,1119.6711,0.149972,-364.865306,-364.857541,-364.856596,-364.897452,30.378,-1885.546573308,-1896.6729353871,-1906.748219891,-1763.0969770841
gdb_76694,CC1C(C)C1NCC#N,2.73374,1.09806,0.90714,2.9362,82.72,-0.2253,0.0246,0.2499,1356.4951,0.181825,-383.259127,-383.248884,-383.247939,-383.294785,36.929,-1983.383384025,-1995.619809525,-2007.474082044,-1842.7730498321
gdb_2752,CC1CNC1C#N,4.41408,2.27405,1.70695,4.5663,61.16,-0.2503,0.0152,0.2655,743.6559,0.126212,-304.689512,-304.682546,-304.681601,-304.72043,25.196,-1434.326186714,-1443.286387725,-1451.583939232,-1335.7376202151
gdb_78968,CC1C2C3C4C2CC1N34,3.05219,1.95974,1.72383,1.6315,79.83,-0.2345,0.0937,0.3281,894.7031,0.174834,-365.984894,-365.978479,-365.977535,-366.015209,27.888,-1960.2464996861,-1973.9971044031,-1985.259008426,-1823.2769727111
gdb_44039,O=C1NC23CC4C2OC134,3.46285,1.77268,1.52161,4.3902,66.88,-0.2451,-0.0049,0.2402,858.0061,0.10083,-436.539283,-436.532985,-436.532041,-436.569776,25.585,-1408.2977409031,-1416.7891926911,-1424.493120684,-1311.040748502
gdb_104749,CCC1(CO)CC1C#N,2.0773,1.31053,0.97406,4.7785,79.95,-0.2776,0.0289,0.3065,1284.2832,0.16992,-403.153587,-403.143664,-403.14272,-403.188437,36.293,-1929.4270226601,-1940.975698296,-1952.237602319,-1795.0472253281
gdb_17862,CC1OC11C2CC1O2,4.58314,1.67352,1.50329,3.321,65.12,-0.2422,0.0765,0.3187,878.4958,0.129198,-383.640529,-383.633565,-383.632621,-383.671527,26.857,-1523.9401194951,-1533.790755777,-1542.681303289,-1416.378801805
gdb_31914,c1cc([nH]c1CO)C#N,5.73015,0.85962,0.75874,5.6004,79.22,-0.2239,-0.0214,0.2025,1406.1962,0.11396,-416.854574,-416.846181,-416.845237,-416.888525,30.043,-1593.8747425271,-1601.940115704,-1610.237039702,-1492.050112115
gdb_91975,CC1CC2NC2C1C#C,2.18829,1.74336,1.15951,2.02,83.64,-0.2374,0.0553,0.2927,1120.8165,0.171367,-365.963069,-365.954438,-365.953494,-365.996553,33.683,-1946.551115761,-1958.911160534,-1970.173064557,-1811.5701648071
gdb_14536,CC1(C#N)C2CCN12,4.48322,1.60933,1.44782,5.2134,69.37,-0.2546,0.0238,0.2784,895.4967,0.130967,-342.749509,-342.742147,-342.741203,-342.780832,27.805,-1568.126793239,-1577.727680939,-1586.618228451,-1460.66524948
gdb_83734,CC1C2CCC3(CO3)C12,2.55389,1.52117,1.30336,1.849,81.66,-0.2505,0.0731,0.3236,1095.6015,0.183399,-387.072109,-387.063705,-387.062761,-387.105273,32.678,-2026.9030157021,-2040.2940577621,-2052.14895779,-1885.0878642291
gdb_63124,CC1(O)C2OCC12C#N,2.29109,1.68654,1.2035,2.9861,70.7,-0.2638,0.0059,0.2697,1042.682,0.122652,-437.849875,-437.84136,-437.840416,-437.882684,31.848,-1602.8543963171,-1611.73176614,-1620.621686143,-1493.679752988
gdb_117862,CCCC(C)C#CC#C,3.65452,0.58094,0.51643,1.3938,102.8,-0.2384,-0.0071,0.2313,2147.9168,0.1794,-349.915607,-349.904619,-349.903675,-349.952343,39.431,-2065.3724549471,-2077.1426412601,-2088.997541288,-1926.054789294
gdb_55104,CC(=O)N1CC2(C1)CO2,4.47196,0.94101,0.83533,3.6337,74.8,-0.2404,0.025,0.2655,1374.8832,0.145799,-439.076452,-439.067349,-439.066404,-439.111416,32.223,-1744.6908830961,-1754.976383115,-1765.051667619,-1623.49755989
gdb_73361,CC12COC3C(OC1)C23,2.4943,1.99026,1.59276,2.6178,72.94,-0.222,0.0818,0.3038,930.2617,0.161042,-423.010282,-423.003058,-423.002114,-423.0416,29.288,-1851.7727839101,-1864.126553593,-1874.795461611,-1721.914188923
gdb_17078,C1CN1CC2COC2,6.16115,1.02403,0.99378,2.6501,72.12,-0.2386,0.0857,0.3243,1221.089,0.165978,-365.001037,-364.993039,-364.992094,-365.034668,28.681,-1737.5485756581,-1749.416025866,-1760.084933884,-1611.53096326
gdb_130909,c1c(=O)onc(n1)C=O,5.33257,1.09061,0.90543,3.3238,62.34,-0.2861,-0.1346,0.1515,1143.8991,0.064408,-488.66871,-488.661496,-488.660552,-488.701191,25.215,-1204.576944053,-1209.826684347,-1215.751624325,-1128.059751611
gdb_87713,CC1CC2(CN2C)C1O,2.98242,1.13574,1.05829,1.9357,83.68,-0.222,0.0641,0.286,1289.6773,0.192529,-404.303534,-404.29378,-404.292836,-404.33781,36.964,-2023.1774947691,-2036.6093249141,-2049.057220947,-1875.0665454991
gdb_2709,CCCOCC=O,16.49141,0.8297,0.80582,2.965,62.45,-0.256,-0.0267,0.2293,1386.6621,0.145075,-346.855643,-346.846741,-346.845797,-346.890211,29.062,-1562.431521555,-1571.95397063,-1581.438141656,-1452.8665676281
gdb_12208,NC1C(O)CC1C#N,2.71381,1.89602,1.67188,5.2055,64.97,-0.2427,0.0322,0.2749,862.8194,0.131133,-379.913393,-379.905327,-379.904383,-379.945699,29.793,-1534.289625432,-1543.448119287,-1552.338666799,-1427.188899348
gdb_129574,NC(CO)C1=NNC=N1,3.99107,1.00608,0.87724,3.8651,69.6,-0.2246,0.0074,0.232,1300.1324,0.138374,-451.334209,-451.325491,-451.324547,-451.368409,31.454,-1596.956439226,-1606.593722448,-1616.076638456,-1481.300882945
gdb_42195,O=C(C#C)C12CCC1O2,3.03531,1.3608,1.02712,4.1762,74.16,-0.2658,-0.0705,0.1953,1125.5291,0.110187,-420.558782,-420.550587,-420.549643,-420.592254,30.118,-1569.1377102381,-1577.3279577061,-1585.624881704,-1467.3726931811
gdb_79217,CN1C2C3CC1(C#C)C23,2.71233,1.65694,1.33318,1.0049,82.63,-0.213,0.0284,0.2414,1018.1683,0.146788,-364.704336,-364.696459,-364.695515,-364.736278,31.605,-1784.536449578,-1795.5925306491,-1805.668442662,-1661.9588415181
gdb_5502,Cc1cocc1C=O,3.25258,1.88603,1.2027,3.2172,65.62,-0.2404,-0.0494,0.191,938.7477,0.10715,-382.584483,-382.577209,-382.576265,-382.616209,26.01,-1489.113369995,-1496.992372999,-1504.696928501,-1395.379840629
gdb_116261,COC1OCCC1C#N,2.17395,1.55036,1.03097,3.8232,72.45,-0.2764,0.0325,0.3089,1175.5777,0.148101,-439.101711,-439.092761,-439.091817,-439.136062,31.55,-1760.5411329271,-1770.922641823,-1780.998553836,-1638.963146704
gdb_97952,CC(=O)CCC#CCO,4.71844,0.50083,0.45786,2.2192,82.54,-0.2437,-0.013,0.2307,2321.0727,0.154966,-423.013481,-423.002164,-423.001219,-423.05442,37.291,-1853.7801852011,-1863.565560547,-1874.233841056,-1729.958854303
gdb_77004,CC1(O)C(O)C1CC#C,3.06913,1.02987,0.96962,0.3027,77.54,-0.2437,0.0473,0.2911,1299.3347,0.155461,-422.970295,-422.960166,-422.959221,-423.005078,37.901,-1826.6805815271,-1837.2114375651,-1847.879718074,-1698.9963052251
gdb_4569,Cc1ccc(nc1)N,5.62859,1.50652,1.19841,1.8469,76.65,-0.2048,-0.0097,0.1951,989.2595,0.132847,-342.859894,-342.85253,-342.851586,-342.891471,28.005,-1637.394374204,-1646.994006886,-1655.884554398,-1530.0922177311
gdb_127194,CN1C(=N)NN=C1C=O,3.42465,1.30046,0.94822,2.1708,74.11,-0.2112,-0.0744,0.1368,1158.6062,0.112873,-450.139564,-450.130978,-450.130034,-450.17313,30.253,-1475.157569835,-1483.100578757,-1491.397502755,-1372.47513462
gdb_79667,OC1C2C3CN3C12C#C,2.69388,1.5572,1.22124,1.531,77.35,-0.2204,0.0142,0.2346,1037.5825,0.122695,-400.609932,-400.602,-400.601056,-400.64195,31.367,-1588.9638570931,-1598.207692172,-1607.097612175,-1479.548877817
gdb_127811,CN1N=NNC(=N)C1=N,2.52172,1.90379,1.09219,1.7959,74.84,-0.2334,-0.0373,0.1961,1037.1366,0.114311,-446.264894,-446.256913,-446.255969,-446.297616,29.366,-1392.928162966,-1401.250187324,-1409.547111322,-1289.355919989
gdb_38310,C1C2OC1C1CC2CO1,2.86954,1.92519,1.90594,0.9833,72.09,-0.2329,0.0722,0.3051,853.5156,0.164141,-422.99599,-422.990091,-422.989146,-423.025829,26.365,-1842.8044252821,-1855.98964439,-1866.657924899,-1712.017744484
gdb_69230,NC12CC1C(=N)OC2=O,2.69388,1.68271,1.20269,2.0499,67.82,-0.2618,-0.026,0.2358,1005.5609,0.113994,-453.981175,-453.97361,-453.972665,-454.013092,29.075,-1536.642156673,-1545.226479793,-1553.522776282,-1433.285149283
gdb_125660,Cc1n[nH]c2n1ccn2,3.46568,1.73839,1.16611,2.4239,72.82,-0.2059,0.0065,0.2124,989.3504,0.115811,-413.026554,-413.01938,-413.018435,-413.058012,27.24,-1540.918630508,-1549.748309647,-1558.044606136,-1437.169429993
gdb_117641,CCOC(C)(C)C(=O)C,2.45829,1.08277,0.91336,2.649,82.64,-0.239,-0.0097,0.2293,1427.4795,0.200511,-425.451755,-425.440059,-425.439114,-425.49055,41.432,-2128.1158248391,-2141.2175852501,-2154.257849779,-1976.2071911011
gdb_114231,CC1CC11CC(CO)O1,3.35169,0.93943,0.91048,2.4983,79.44,-0.2292,0.0696,0.2988,1410.8127,0.18127,-424.194079,-424.184679,-424.183734,-424.228791,35.309,-1966.7644356691,-1979.5298512561,-1991.3841237751,-1825.6646444561
gdb_26698,Cc1c(c(oc1O)N)N,2.26665,1.61543,0.9551,1.6922,73.16,-0.1707,0.0521,0.2228,1192.6843,0.135468,-455.169563,-455.159942,-455.158998,-455.203459,35.365,-1654.5147022511,-1663.585972355,-1673.0688883631,-1539.0285734
gdb_85809,CC1(CC(O)C1O)C#N,2.75801,1.22728,1.13996,5.1012,72.38,-0.2684,0.0302,0.2986,1144.5922,0.14653,-439.087958,-439.078687,-439.077743,-439.121722,34.619,-1751.9110016501,-1762.091080157,-1772.1669921701,-1629.964667644
gdb_119450,OCCC12CC(=O)C1O2,5.16781,0.79622,0.75219,2.5648,69.78,-0.2467,-0.03,0.2167,1475.1339,0.133699,-458.930602,-458.921781,-458.920836,-458.964931,31.998,-1665.4396339411,-1675.013538754,-1684.495827253,-1550.5854066531
gdb_80370,CC1C2NC(C)(C#N)C12,2.30947,1.70508,1.1966,4.8477,79.46,-0.2338,0.0231,0.2568,1092.117,0.158922,-382.040101,-382.031309,-382.030365,-382.073086,33.736,-1846.285217705,-1857.6550532761,-1868.323961294,-1717.368513727
gdb_101229,CC1CC(C1)C(O)CO,3.77875,0.79159,0.71331,2.4119,82.31,-0.2544,0.0646,0.3189,1659.9994,0.204845,-425.414467,-425.404322,-425.403378,-425.449783,38.05,-2104.7172692471,-2118.7922961171,-2131.833188155,-1950.6255316981
gdb_95722,OC1CCNC(=O)OC1,3.20052,1.2196,0.93849,3.5671,68.67,-0.2519,0.0345,0.2864,1212.9434,0.149536,-476.261765,-476.253415,-476.25247,-476.294863,31.587,-1724.3006056501,-1735.057992437,-1745.133276941,-1601.680326978
gdb_89184,CN1CC2(O)C1C2(C)C,2.42384,1.39652,1.16102,1.7464,83.89,-0.1973,0.0702,0.2675,1206.5733,0.191716,-404.297658,-404.2878,-404.286856,-404.331318,38.044,-2019.490251885,-2032.856821094,-2045.304717127,-1870.992757071
gdb_12379,CC1CCCOC1=O,2.92216,2.10508,1.31059,4.2778,67.83,-0.257,0.0118,0.2689,945.3049,0.155078,-384.993545,-384.985841,-384.984897,-385.025793,28.78,-1745.118216725,-1756.2816018351,-1766.358141357,-1624.9703235131
gdb_66435,CC12C3C1C1(O)C3C21C,2.53485,1.70073,1.34191,1.5932,79.39,-0.2081,0.0709,0.2789,1040.5042,0.156719,-385.786445,-385.77781,-385.776866,-385.818969,33.809,-1847.9889046401,-1859.4578866331,-1870.126794651,-1719.143109179
gdb_55245,NC(=O)C1COC(=N)N1,3.26772,1.25409,1.04108,6.441,66.38,-0.2328,0.0068,0.2396,1137.4753,0.125836,-471.254502,-471.245979,-471.245035,-471.288573,30.934,-1559.2105178581,-1568.081612591,-1576.971532594,-1450.211577049
gdb_79747,CC1C2C3OC3CC12O,2.37376,1.76537,1.36323,1.1772,74.08,-0.2504,0.0695,0.3199,1014.7935,0.159116,-422.995552,-422.987432,-422.986488,-423.027689,32.235,-1842.52957634,-1854.321097959,-1864.9900059771,-1713.184911224
gdb_87164,CC1OC1(C)C1CCC1,3.27439,1.08148,0.92937,1.6895,86.07,-0.2539,0.0871,0.341,1380.2468,0.204459,-388.274804,-388.265009,-388.264065,-388.309384,36.854,-2153.7533325431,-2168.048615072,-2181.08950711,-1999.455772042
gdb_28031,c1c(c[nH]c1O)CC#N,3.996,0.9302,0.80758,4.6288,72.06,-0.199,0.0337,0.2327,1351.5176,0.113403,-416.855615,-416.847198,-416.846254,-416.889465,30.803,-1594.5279793961,-1602.5782923571,-1610.875216355,-1492.6399705751
gdb_130415,[NH3+]CC1=NC(=N)N=N[N-]1,3.00172,1.37516,0.95705,6.0427,72.51,-0.2426,-0.0738,0.1688,1163.5618,0.114519,-446.275011,-446.267017,-446.266073,-446.308209,29.146,-1399.276671519,-1407.5905382601,-1415.8874622581,-1296.003122826
gdb_102881,CCC(CCC#C)C#C,3.11231,0.74847,0.63182,0.858,91.29,-0.2548,0.0454,0.3002,1792.304,0.178876,-349.897564,-349.886676,-349.885732,-349.933943,39.494,-2054.05031006,-2065.8832472731,-2077.738147301,-1914.5086236941
gdb_54730,CC(=O)N1C2C3OC3C12,4.12927,1.16661,1.05892,4.0153,70.31,-0.2374,0.01,0.2474,1141.1065,0.121668,-437.804128,-437.796047,-437.795103,-437.8377,29.664,-1574.147742094,-1583.2974508231,-1592.187370826,-1465.451888132
gdb_93579,CC1COC(=N1)C1CC1,3.56509,1.07175,0.92132,0.8146,81.6,-0.2324,0.0269,0.2592,1344.3779,0.171923,-403.164888,-403.156137,-403.155192,-403.199463,32.244,-1936.5185018691,-1948.802618053,-1960.063894567,-1801.966139562
gdb_120411,COCC1NC(=O)C1C,3.19501,0.90845,0.778,3.9742,77.23,-0.2438,0.0378,0.2816,1512.3573,0.169455,-440.299148,-440.289113,-440.288169,-440.334994,35.272,-1884.092007446,-1895.569774565,-1906.831678588,-1750.081185406
gdb_105694,COC1(CC1)CNC=O,2.81536,1.00172,0.83744,3.6777,76.98,-0.248,0.0345,0.2825,1422.5235,0.169373,-440.284978,-440.274989,-440.274045,-440.321623,35.433,-1875.2002049161,-1886.7068374491,-1897.968741472,-1741.690762567
gdb_22501,CCC(=NO)CCOC,3.09168,0.68356,0.60571,1.15,83.36,-0.2424,0.0108,0.2532,1910.8283,0.191182,-441.439049,-441.427806,-441.426862,-441.476618,39.108,-1971.5385241411,-1984.035365876,-1996.4832619091,-1825.237938336
gdb_61993,CC(COC(N)=O)C#N,3.98136,0.75836,0.6789,5.5392,69.81,-0.2816,0.0296,0.3112,1601.666,0.134714,-455.208097,-455.19804,-455.197096,-455.245206,34.66,-1678.6951340571,-1687.4928102371,-1696.975726245,-1565.225191623
gdb_117061,CCOC(=O)C(=N)OC,4.24549,0.84971,0.75781,1.5072,71.68,-0.2644,-0.0382,0.2263,1545.5056,0.145315,-476.249574,-476.239499,-476.238555,-476.286451,34.492,-1716.6506434311,-1726.325577193,-1736.401489206,-1596.40172127
gdb_66071,CC1(CCC1C=O)C#N,2.09923,1.45516,1.15547,4.8772,76.71,-0.2635,-0.0381,0.2254,1143.3292,0.146167,-401.964834,-401.955719,-401.954774,-401.998925,33.095,-1811.3254362971,-1821.6040337171,-1831.679318221,-1689.8403214061
gdb_87619,OC1CC11N=CNC1=O,2.79171,1.58466,1.18183,3.3771,68.3,-0.2427,-0.027,0.2157,1015.5065,0.113452,-453.976543,-453.968898,-453.967954,-454.008673,29.077,-1533.735534985,-1542.2696573851,-1550.5665813831,-1430.512187012
gdb_32071,Cc1cccc(c1)CO,2.68638,1.22922,0.86655,1.3457,86.58,-0.2358,-0.0018,0.234,1338.8963,0.160286,-385.961033,-385.952158,-385.951214,-385.995819,32.69,-1957.544445932,-1968.8628257651,-1979.531733783,-1830.118075829
gdb_9048,CC(NCC#C)C#N,5.18382,1.0632,0.92006,4.2585,70.98,-0.2515,0.0137,0.2652,1203.3896,0.128732,-342.747807,-342.738739,-342.737795,-342.782604,31.99,-1567.058772921,-1575.5891302671,-1584.479677779,-1461.777195428
gdb_120001,CC1NC(=O)C1CCO,2.37502,1.06024,0.7958,3.9011,76.09,-0.2458,0.0338,0.2796,1453.524,0.169974,-440.307296,-440.297313,-440.296368,-440.342856,35.773,-1889.2049507781,-1900.715348365,-1911.976624879,-1755.014661164
gdb_16575,C1OC2CC1COC2,2.99331,2.55126,2.13589,2.1163,66.18,-0.2392,0.0793,0.3186,747.2584,0.1577,-384.947629,-384.941489,-384.940545,-384.977567,25.116,-1716.3055134811,-1728.450322667,-1738.526862189,-1594.7080744791
gdb_80666,OC1C2CC(C2)NC1=O,2.64974,1.77803,1.31496,3.6448,71.28,-0.2445,0.0132,0.2578,986.9069,0.150515,-439.112242,-439.104941,-439.103997,-439.143827,29.654,-1767.1494302061,-1778.5657014431,-1788.641613456,-1643.8357540891
gdb_127496,Cn1c(nc(n1)C#C)N,3.95863,1.15348,0.89959,4.0804,78.65,-0.2207,-0.0063,0.2144,1237.1257,0.113188,-412.984299,-412.975664,-412.97472,-413.017556,31.401,-1514.403237713,-1522.316126203,-1530.613050201,-1411.782925889
gdb_6054,CCC(C)(O)C(C)O,2.99737,1.48687,1.26642,2.2886,74.1,-0.2539,0.0634,0.3172,1099.7467,0.19742,-387.352042,-387.341825,-387.34088,-387.386054,38.57,-1969.39307087,-1982.533736839,-1994.9816328721,-1823.61017999
gdb_52523,CC#CC(=O)C1(C)CN1,3.35261,0.93347,0.78877,3.8159,84.89,-0.2496,-0.0569,0.1927,1483.7969,0.145185,-401.922119,-401.91201,-401.911066,-401.959094,34.953,-1784.5213893621,-1794.176242836,-1804.252154849,-1664.846010427
gdb_71882,CC12CC3CC(C)(C1)C23,2.69393,1.65404,1.2669,0.1506,89.32,-0.2512,0.0896,0.3408,1113.5161,0.206258,-351.132946,-351.124618,-351.123674,-351.164929,34.462,-2201.412013584,-2216.6284793251,-2229.669371363,-2045.740835882
gdb_54442,NC(=O)C12CC(=O)C1O2,3.87423,1.17309,1.00242,3.3224,63.33,-0.2574,-0.0461,0.2113,1126.414,0.09932,-473.828073,-473.820009,-473.819065,-473.861085,29.743,-1452.8402122501,-1460.2228556351,-1467.9267836281,-1356.907891348
gdb_115518,OCC1COC(CO)C1,4.48361,0.79123,0.72917,3.671,74.82,-0.2444,0.0675,0.3119,1569.8158,0.18283,-461.358621,-461.349035,-461.348091,-461.394077,34.969,-1933.3401687841,-1945.9882401881,-1957.8431402161,-1792.451220595
gdb_62384,OC1(C#N)C2OC1C=C2,2.73956,1.86088,1.38551,1.226,65.83,-0.2607,-0.0254,0.2354,904.7941,0.10015,-436.632387,-436.62506,-436.624116,-436.663917,28.357,-1466.721338839,-1474.5670838661,-1482.2710118591,-1370.115073271
gdb_115750,CCC1OCC1CC#C,3.73401,0.85517,0.74249,1.3181,84.96,-0.2439,0.0499,0.2938,1569.2982,0.180669,-387.042504,-387.032514,-387.031569,-387.07823,36.125,-2008.3256117571,-2020.721424543,-2032.575697062,-1868.118138342
gdb_68290,CC12CC(O1)C21CCC1,2.82918,1.40878,1.32779,1.8188,82.67,-0.2265,0.0841,0.3106,1104.0273,0.181839,-387.019722,-387.011349,-387.010404,-387.05248,33.106,-1994.0297017191,-2007.4401965581,-2019.294469077,-1851.959781592
gdb_50697,O=CC1CCOC2CC12,3.04579,1.26411,0.99277,1.6232,75.68,-0.2441,-0.0231,0.221,1191.6153,0.160105,-423.021421,-423.013343,-423.012399,-423.054679,30.715,-1858.762606661,-1870.5804836581,-1881.249391676,-1730.121379134
gdb_85735,OC1CC(C#N)C1C=O,2.0175,1.47116,1.1593,4.1496,69.49,-0.2586,-0.0451,0.2134,1111.7817,0.123075,-437.884881,-437.876113,-437.875169,-437.919075,31.351,-1624.8209763711,-1633.539586417,-1642.42950642,-1516.5154330071
gdb_28489,Cc1c(cnc(n1)C)N,3.0603,1.39173,0.96908,3.2668,84.25,-0.2156,-0.0228,0.1928,1215.5624,0.148152,-398.202353,-398.193361,-398.192417,-398.236716,33.164,-1799.495636629,-1809.850790147,-1819.92670216,-1677.82101402
gdb_11539,CCC(=O)CN1CC1,3.38117,1.35232,1.14792,2.0564,72.45,-0.235,-0.0184,0.2166,1120.843,0.164,-365.045299,-365.036243,-365.035299,-365.08046,31.696,-1765.3233790161,-1776.526924702,-1787.196460229,-1640.265855388
gdb_89464,CC1CC2(C)OCC12O,2.24656,1.51442,1.39977,2.3538,78.03,-0.2364,0.0641,0.3005,1102.2089,0.180021,-424.202688,-424.192971,-424.192027,-424.23716,36.324,-1972.1666606501,-1984.7331558841,-1996.588055912,-1830.9162672771
gdb_99440,COC(C#C)C#CC#N,3.26291,0.75737,0.62975,5.4917,82.89,-0.2889,-0.0573,0.2315,1672.6615,0.097784,-399.472234,-399.462669,-399.461724,-399.507509,32.755,-1502.8997427251,-1509.3417501191,-1517.045050603,-1408.8995220341
gdb_91322,CC1CC2OC(C)(C)C12,2.49968,1.45975,1.19351,1.6417,85.14,-0.2337,0.075,0.3087,1184.3702,0.204597,-388.270126,-388.260772,-388.259828,-388.30372,36.67,-2150.8178454411,-2165.389859439,-2178.430751477,-1995.901561066
gdb_99992,COC(C)(C)C(C)C#C,2.62779,1.14263,0.98503,1.0819,87.79,-0.2513,0.0552,0.3065,1342.6478,0.200924,-388.256861,-388.245403,-388.244459,-388.292922,42.329,-2142.4939385561,-2155.7456736181,-2168.786565656,-1989.125718884
gdb_113882,CC(=O)CC1OC1CO,4.10062,0.71664,0.66157,2.9224,72.81,-0.253,-0.019,0.234,1702.8129,0.155778,-460.154728,-460.144499,-460.143555,-460.191849,35.454,-1805.7380961611,-1816.20557379,-1826.874481808,-1679.264912229
gdb_49303,C1CC=CC(=CC1)C=O,3.1407,1.17098,0.88346,3.937,88.08,-0.2296,-0.0564,0.1732,1305.8333,0.160772,-385.926174,-385.917971,-385.917027,-385.959492,31.132,-1935.6701097011,-1947.4101755821,-1958.0790836,-1807.322556386
gdb_1607,CN(C)C(=O)C#C,4.41507,2.20494,1.49827,3.6272,62.94,-0.2452,-0.0243,0.221,793.6405,0.111252,-324.565412,-324.557264,-324.55632,-324.597719,27.873,-1368.723258309,-1376.053190938,-1383.758373949,-1277.743865944
gdb_85434,CC1CC(=N)OC11CC1,2.46096,1.53269,1.16679,3.0861,80.52,-0.2437,0.0311,0.2748,1135.4491,0.171329,-403.164951,-403.156504,-403.15556,-403.197881,33.058,-1936.558034936,-1949.032913856,-1960.294817879,-1800.973420324
gdb_17800,CC(=O)C1C2CC1C2,4.34891,1.57192,1.38798,2.5356,72.57,-0.2373,-0.0137,0.2236,953.0993,0.153833,-347.771365,-347.76386,-347.762915,-347.803717,28.193,-1742.374119868,-1753.663006778,-1763.738918791,-1622.547511264
gdb_60458,CC(C)COCC1CN1,4.71243,0.59223,0.57007,2.346,87.75,-0.2444,0.0781,0.3225,2067.0739,0.215847,-405.518116,-405.507307,-405.506363,-405.555194,38.69,-2157.4870110931,-2172.0339247311,-2185.667812774,-1997.763380269
gdb_111363,CCC1C2NC2C1C#C,2.01343,1.66854,1.09472,2.0368,84.66,-0.2298,0.0491,0.2789,1181.0162,0.170134,-365.933537,-365.924527,-365.923582,-365.967116,34.545,-1928.019519973,-1940.1417388351,-1951.403015349,-1793.098182374
gdb_127864,Cc1c(=NC)cn[nH]n1,2.52377,1.59282,0.98843,1.3467,83.88,-0.213,-0.0418,0.1712,1170.3494,0.136519,-414.173392,-414.164757,-414.163813,-414.206804,31.482,-1632.718177136,-1642.408171114,-1651.891087122,-1516.824167435
gdb_112390,COC1OC(=O)OC1=N,2.43481,1.551,1.00815,2.8646,60.7,-0.2974,-0.0277,0.2697,1121.2176,0.100409,-511.007097,-510.999081,-510.998137,-511.040543,28.087,-1428.5035307031,-1435.915667011,-1443.619595004,-1332.587525035
gdb_57284,CC(O)(C#N)C1CCC1,2.58743,1.2396,1.03847,3.3428,79.16,-0.293,0.0191,0.312,1238.3928,0.169717,-403.15414,-403.14456,-403.143616,-403.188418,35.736,-1929.774035137,-1941.53794636,-1952.799850383,-1795.035302657
gdb_68385,CC12CC(C1)CN1CC21,2.5022,1.90221,1.40891,1.398,84.82,-0.2153,0.0873,0.3026,1022.3142,0.196918,-367.183467,-367.175932,-367.174988,-367.214697,32.006,-2084.5102244291,-2099.3351245541,-2111.783020587,-1934.7439064171
gdb_72190,OC12CC3CN4C(C14)C23,3.02801,2.02477,1.60508,0.9699,73.46,-0.2319,0.0716,0.3035,872.7269,0.149837,-401.891621,-401.885082,-401.884137,-401.922007,27.936,-1765.38361988,-1777.278680484,-1787.353964988,-1641.5735841441
gdb_120823,CCOC1CC1NC=O,3.87124,0.75426,0.66875,4.5633,79.26,-0.2362,0.0347,0.2709,1700.1467,0.169156,-440.286678,-440.276644,-440.2757,-440.323228,35.277,-1876.2669702161,-1887.7453648441,-1899.007268867,-1742.6979145121
gdb_96248,OC1COCC=CC=C1,2.34601,1.71405,1.18481,2.0574,79.36,-0.2384,-0.0311,0.2073,1073.6238,0.161087,-423.012326,-423.004284,-423.00334,-423.044595,31.747,-1853.055412306,-1864.895879627,-1875.564787645,-1723.793578378
gdb_127390,CN1CC1C1=NON=C1,3.94372,1.11889,1.06148,2.3485,71.64,-0.2442,-0.0519,0.1922,1156.3869,0.124605,-433.990132,-433.982418,-433.981474,-434.023141,28.32,-1529.991816291,-1539.371193314,-1548.261113317,-1420.582484596
gdb_71281,CC12CC3C(OC=N1)C23,2.75766,2.03656,1.49831,1.95,74.28,-0.2434,0.0207,0.2641,918.5536,0.149662,-401.93375,-401.926813,-401.925869,-401.964582,28.716,-1791.819946541,-1803.465258563,-1813.541170576,-1668.2897798191
gdb_12296,N=C1NCCCC1=O,3.00939,2.21163,1.33585,5.7919,67.69,-0.2337,-0.0472,0.1866,895.2947,0.132625,-379.950051,-379.942785,-379.941841,-379.982035,27.228,-1557.292850354,-1566.953351409,-1575.843898921,-1449.990066372
gdb_24062,C#CCOc1cnco1,7.59772,0.79786,0.73877,2.5075,70.95,-0.2303,0.0011,0.2314,1440.6982,0.099948,-436.658016,-436.649903,-436.648959,-436.692369,28.533,-1482.803767,-1490.156289953,-1497.860217946,-1387.968959339
gdb_35410,N#CC1NC2C3OC3C12,3.11973,1.65715,1.3696,6.2373,68.13,-0.247,0.0147,0.2618,931.4594,0.113564,-416.72841,-416.721514,-416.72057,-416.759832,26.911,-1514.705697051,-1523.7104512011,-1532.007375199,-1411.294096378
gdb_32352,COC1=CNC(=N)C=N1,4.95187,1.0667,0.88251,1.8286,81.14,-0.1841,-0.0564,0.1277,1267.4581,0.125785,-434.086738,-434.078621,-434.077677,-434.120073,29.973,-1590.6129507451,-1599.7394416411,-1608.629361644,-1481.408186984
gdb_35469,C#CC1CC2CC2C=C1,3.89679,1.14159,0.96367,0.8956,87.01,-0.2351,0.0139,0.2491,1239.4435,0.160321,-348.719338,-348.711329,-348.710385,-348.751783,31.971,-1942.55451094,-1954.4169410761,-1965.085849094,-1813.91516594
gdb_132119,c1c(=O)[nH]c(c(n1)N)F,3.06249,1.43533,0.97843,3.6379,68.01,-0.2014,-0.0611,0.1403,1083.9838,0.08988,-494.077949,-494.070432,-494.069488,-494.109937,28.33,-1352.204711393,-1359.041421948,-1366.152353936,-1262.042335746
gdb_7080,CC(CC=O)NC=O,2.21775,1.82841,1.14835,4.6606,66.17,-0.2466,-0.0177,0.2288,1057.5653,0.139868,-401.038147,-401.028903,-401.027958,-401.07336,31.496,-1624.502201799,-1633.8100427961,-1643.292958804,-1512.592246739
gdb_2837,COC1CC1C#C,3.61538,2.41798,1.64325,1.1902,64.0,-0.231,0.0483,0.2793,774.5542,0.123048,-308.455419,-308.447861,-308.446917,-308.486877,27.449,-1448.305832216,-1456.895175408,-1465.193354424,-1350.416310743
gdb_123179,C1CC1COCCCO,7.15539,0.45794,0.44515,2.1368,84.44,-0.2489,0.0785,0.3274,2472.9947,0.203891,-425.395971,-425.385077,-425.384133,-425.433839,37.876,-2093.110862783,-2106.715885412,-2119.75677745,-1940.620528202
gdb_131749,C#Cc1nc(no1)CO,4.4591,0.99641,0.83507,2.7386,70.46,-0.2803,-0.0683,0.212,1287.9016,0.088396,-452.702393,-452.694382,-452.693438,-452.735676,28.495,-1362.046562549,-1368.573911167,-1375.684843155,-1272.9176942251
gdb_54420,CC(=O)C12CCC1(C)O2,2.50141,1.46828,1.13975,2.519,77.47,-0.2471,-0.026,0.2212,1147.5095,0.156109,-423.023918,-423.014516,-423.013572,-423.058402,34.418,-1860.3294966341,-1871.3165517151,-1881.985459733,-1732.4575951411
gdb_53899,C(#N)C(C(=O)N)C(=O)N,1.90832,1.45485,1.14972,4.7847,63.84,-0.2684,-0.0193,0.249,1115.2601,0.100523,-470.081159,-470.071904,-470.07096,-470.116282,32.464,-1450.778845185,-1457.4134978421,-1465.117425835,-1355.811005616
gdb_118327,CCCN(C=O)C(=O)N,2.55361,1.0785,0.80784,1.4108,74.18,-0.2694,-0.0163,0.2531,1435.8732,0.158708,-456.423936,-456.414002,-456.413058,-456.459497,35.404,-1813.7934291941,-1824.445394469,-1835.114302487,-1685.981141056
gdb_11005,CC12CCC(=O)C1N2,3.91149,1.74354,1.47636,3.0664,68.74,-0.2403,-0.0209,0.2194,894.0007,0.143182,-363.878587,-363.871328,-363.870384,-363.909875,28.01,-1661.052718522,-1671.6067923931,-1681.09033591,-1546.9358143091
gdb_28969,Cc1c(nccn1)C#C,2.98206,1.56822,1.03428,0.6171,84.97,-0.2496,-0.0595,0.1901,1093.9879,0.112712,-379.693667,-379.685712,-379.684768,-379.72636,29.462,-1629.580004627,-1637.9208542551,-1646.217778253,-1527.221991565
gdb_16428,CC1C2C3CC2C13C,3.23918,2.16065,1.64713,0.2379,79.35,-0.2767,0.0958,0.3725,883.7675,0.177077,-311.805563,-311.798085,-311.797141,-311.836644,29.934,-1900.166905499,-1913.2504681491,-1924.512999681,-1766.427794856
gdb_91403,CC1CC2OC(C1)C=C2,2.91916,1.52436,1.35591,1.5728,81.55,-0.2346,0.0128,0.2473,1059.2835,0.185457,-387.108833,-387.101379,-387.100435,-387.140215,31.12,-2049.9476562181,-2063.9348318281,-2075.789731856,-1907.0142837071
gdb_39854,C1CC11C2NC3C2OC13,3.11958,1.86385,1.51385,1.6144,74.5,-0.2298,0.0672,0.297,911.2678,0.150351,-401.868903,-401.862496,-401.861552,-401.899418,27.212,-1751.127870418,-1763.1057622101,-1773.181674223,-1627.3987833431
gdb_92533,CC1CC2CCC2C1C,2.12786,1.62851,1.31883,0.2332,90.61,-0.2753,0.0702,0.3455,1160.8176,0.231174,-352.366737,-352.357821,-352.356877,-352.399664,36.036,-2347.775350289,-2364.3999462261,-2378.626830274,-2179.325579311
gdb_16344,COC12CC1OC2C,3.13583,1.84485,1.44125,2.0771,67.79,-0.2296,0.0769,0.3065,935.4159,0.151746,-384.883885,-384.875602,-384.874658,-384.916516,30.535,-1676.3055797851,-1687.105637184,-1697.182176706,-1556.3980225201
gdb_115031,[NH3+]CC1OC=N[C-]1C#N,2.46124,1.39506,1.07196,5.6283,69.26,-0.2634,-0.0013,0.2621,1132.4662,0.126164,-434.081107,-434.072797,-434.071853,-434.114668,29.92,-1587.079447566,-1596.084829225,-1604.974749228,-1478.016500839
gdb_129955,c1c(c(no1)CC=O)N,2.99163,1.35436,1.02242,1.6576,68.41,-0.2146,-0.0497,0.1649,1115.5521,0.112565,-453.942141,-453.933886,-453.932942,-453.976025,29.632,-1512.147970367,-1520.299312277,-1528.596236275,-1410.02527318
gdb_130373,c1c(c(n[nH]1)N=CN)N,3.33033,1.11379,0.83722,1.7605,81.0,-0.1759,0.0061,0.182,1313.8521,0.126637,-430.268096,-430.259293,-430.258349,-430.301817,32.457,-1543.541618128,-1552.237010341,-1561.126930344,-1434.218882675
gdb_4990,c1cncc(c1O)O,3.48046,2.2793,1.37732,2.4716,62.71,-0.2298,-0.0073,0.2225,817.6815,0.097533,-398.660109,-398.653608,-398.652663,-398.69047,25.11,-1387.965194285,-1395.4400814931,-1402.551013481,-1299.7524891011
gdb_11965,CC1(COC12CC2)C,2.79694,1.90683,1.72894,1.7032,74.52,-0.2235,0.0799,0.3034,914.4775,0.17535,-348.978148,-348.969638,-348.968694,-349.011003,32.544,-1871.789693501,-1884.225039354,-1895.487570886,-1738.9077601521
gdb_53180,CC#CC1C2C=CCN12,3.15748,1.13397,1.0467,1.875,85.83,-0.2107,0.0098,0.2204,1243.993,0.147615,-364.766432,-364.757896,-364.756952,-364.80099,31.311,-1823.5022484421,-1834.1448010821,-1844.220713095,-1702.5662039261
gdb_92776,CN1CC=C(C1=O)C=O,3.22369,1.30823,0.94157,6.6014,75.22,-0.2439,-0.0732,0.1707,1195.0943,0.123693,-437.93994,-437.931349,-437.930405,-437.973647,30.178,-1659.370994402,-1668.2006735411,-1677.090593544,-1550.7598541551
gdb_48302,C(CC(C=O)C=O)C#N,3.18345,0.79369,0.6653,3.0359,70.93,-0.2734,-0.067,0.2064,1581.382,0.121015,-437.915263,-437.905545,-437.904601,-437.951381,32.458,-1643.8859548091,-1652.0084313051,-1660.898351308,-1536.7877387611
gdb_19222,O=C1C2NC2C1C#C,3.22394,2.01475,1.44148,3.8176,65.14,-0.2366,-0.0275,0.2092,843.4631,0.094296,-361.386944,-361.379966,-361.379022,-361.418234,26.11,-1353.227551063,-1360.4037439871,-1367.515303484,-1265.853825412
gdb_47571,O=C1COCC2CN2C1,2.58235,1.62523,1.09889,3.6802,72.5,-0.2373,-0.0306,0.2067,1088.8372,0.148705,-439.055577,-439.047863,-439.046919,-439.087963,29.744,-1731.5916327211,-1742.748742741,-1752.824654754,-1608.780591313