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_27865,c1([nH]c(=O)nc(n1)O)N,2.0537,1.99411,1.01206,5.416,63.75,-0.2505,-0.0209,0.2296,1062.7333,0.092203,-486.166153,-486.158782,-486.157838,-486.197998,27.954,-1355.509173787,-1362.436873147,-1369.547805135,-1264.861733683
gdb_85443,CC1NC(=O)NC11CC1,2.57746,1.50208,1.1294,4.0068,75.98,-0.2309,0.0638,0.2947,1126.0535,0.160687,-419.248234,-419.239899,-419.238954,-419.28085,32.819,-1840.2146956391,-1851.870675314,-1862.538955823,-1710.810417168
gdb_131846,c1noc(=NCCO)o1,5.8396,0.8001,0.71928,3.0954,66.19,-0.2529,-0.0249,0.228,1485.3534,0.112132,-491.050972,-491.042763,-491.041819,-491.085477,28.863,-1443.7645495831,-1451.944129398,-1460.241053396,-1341.775511813
gdb_10229,CCC(CC)OCC,1.80057,1.68339,0.9445,0.8824,82.47,-0.2409,0.0836,0.3245,1350.6547,0.220738,-351.414771,-351.403857,-351.402913,-351.451377,38.416,-2145.08931578,-2159.570340973,-2173.204856525,-1987.819245146
gdb_101228,CC(CO)N1CC(O)C1,2.85159,0.99923,0.87956,1.8271,79.1,-0.2344,0.0677,0.302,1412.8643,0.193338,-441.450934,-441.441079,-441.440135,-441.485798,36.907,-1978.9964686061,-1992.364292833,-2004.812188866,-1830.998470956
gdb_24268,C1C2OC2C2=C1N=CO2,4.05353,1.61936,1.25976,1.8149,66.12,-0.2344,-0.0108,0.2237,928.4674,0.103792,-436.686266,-436.680267,-436.679323,-436.716654,23.881,-1500.5308962501,-1509.2099732291,-1516.913901222,-1403.208015404
gdb_80112,NC1C2N=COC12C#C,2.91235,1.52846,1.28599,1.1571,72.7,-0.2288,-0.0033,0.2255,998.0768,0.112762,-416.75313,-416.74527,-416.744326,-416.785255,30.108,-1530.217719531,-1538.617555005,-1546.914479003,-1427.247257685
gdb_3297,C#CC1CC2CC12,5.77597,2.11839,1.87636,0.8713,66.18,-0.2541,0.0496,0.3037,713.3266,0.125253,-271.316922,-271.310553,-271.309609,-271.346906,24.758,-1498.073571006,-1507.4096499081,-1515.707828924,-1399.515124939
gdb_116913,C1CC1(C#CCCO)O,4.65489,0.55575,0.54054,2.5024,82.9,-0.2311,0.0417,0.2728,2062.9842,0.156629,-422.973602,-422.963257,-422.962313,-423.010549,36.733,-1828.7557537901,-1839.151067884,-1849.819975902,-1702.4294069641
gdb_89556,OC1CC2(C1)CC(=O)N2,5.72564,0.84621,0.83943,3.0244,73.06,-0.2508,0.0342,0.285,1373.3081,0.147164,-439.094703,-439.08628,-439.085336,-439.128023,32.368,-1756.1435498551,-1766.855755994,-1776.931668007,-1633.9186018531
gdb_26653,Cc1c(c(oc1C)N)C,2.18673,1.58518,0.93964,0.6734,84.36,-0.1946,0.0336,0.2283,1280.5539,0.169205,-403.198986,-403.188603,-403.187659,-403.234222,37.017,-1957.9153037511,-1969.1753252471,-1980.43722927,-1823.7777248931
gdb_91176,OC1CC2C=CC3C1N23,2.5589,1.91204,1.86953,1.2463,73.78,-0.2189,-0.006,0.2128,870.6236,0.151051,-401.930185,-401.923563,-401.922619,-401.960779,27.963,-1789.5828769561,-1801.4258543131,-1811.501766326,-1665.9033630921
gdb_47739,O=C1NCCCC11CN1,2.5376,1.69884,1.14509,3.8915,76.29,-0.2456,0.0205,0.2661,1084.9791,0.163024,-419.237348,-419.229532,-419.228587,-419.26965,30.619,-1833.383632665,-1845.3652895111,-1856.03357002,-1703.782316368
gdb_113752,OCC1OC1C(O)C#N,3.5341,0.86535,0.77077,2.6516,66.0,-0.2824,-0.0068,0.2756,1436.7449,0.121928,-474.988142,-474.978498,-474.977554,-475.024375,33.284,-1552.9423304571,-1561.11061511,-1570.000535113,-1445.660254272
gdb_103508,CC1(CO)N=CN2CC12,3.14506,1.36494,1.23601,2.3813,75.07,-0.2492,-0.0095,0.2397,1080.1396,0.160089,-419.187013,-419.178731,-419.177786,-419.219484,32.239,-1801.79796715,-1813.487204802,-1824.1554853111,-1672.3026998741
gdb_90952,OC1CC2C3OC1OC23,2.95126,1.82296,1.64258,2.255,65.03,-0.2316,0.0787,0.3104,877.2911,0.138835,-458.950157,-458.943633,-458.942689,-458.980961,27.049,-1677.7105724361,-1688.725865422,-1698.20878143,-1560.6443759231
gdb_133003,CN=C1N=CNC=C1F,2.524,1.59064,0.98162,5.7171,76.8,-0.204,-0.0162,0.1879,1132.4967,0.113005,-458.114362,-458.106257,-458.105313,-458.147574,29.42,-1511.387429459,-1519.6328977191,-1527.929821717,-1408.878186728
gdb_115656,OCC1COC11CCC1,2.72249,1.20167,0.98858,2.1536,78.36,-0.2368,0.0668,0.3036,1275.8301,0.182292,-424.192057,-424.182988,-424.182044,-424.226463,33.89,-1965.495612471,-1978.468733537,-1990.323633565,-1824.203803504
gdb_47437,O=C1COCC1C1CC1,2.98417,1.23758,0.92313,1.7843,75.36,-0.2365,-0.0242,0.2123,1263.9178,0.159424,-423.029925,-423.021554,-423.02061,-423.06367,31.236,-1864.098943197,-1875.732960057,-1886.401868075,-1735.763312553
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_84049,CC1C=C(C#N)C2CC12,3.32985,1.20093,0.98135,4.7081,84.57,-0.2506,-0.0426,0.208,1218.8258,0.148987,-364.834427,-364.826441,-364.825497,-364.86688,30.881,-1866.1697228971,-1877.1574054871,-1887.2333175,-1743.912771936
gdb_53755,NC(=O)C#CCC1CO1,5.07523,0.60569,0.55317,3.5329,76.4,-0.2522,-0.02,0.2322,1907.1303,0.122405,-437.86172,-437.851956,-437.851012,-437.899135,33.064,-1610.287240422,-1618.380851504,-1627.270771507,-1504.002903547
gdb_48613,O=CC12CC(O1)C=CC2,3.43849,1.47182,1.22564,2.6423,72.49,-0.2486,-0.0423,0.2063,1018.2526,0.136242,-421.81801,-421.810661,-421.809717,-421.849845,28.833,-1731.4629933761,-1741.961218946,-1751.444134954,-1615.299782314
gdb_55442,CC(=O)C1OCCC=C1,2.99939,1.31063,1.06398,2.8274,77.97,-0.2284,-0.016,0.2124,1184.935,0.158741,-423.049132,-423.040342,-423.039398,-423.083314,32.475,-1876.15150856,-1887.522599149,-1898.191507167,-1748.090099349
gdb_9520,CCC1(C)COC1=N,2.74185,1.80111,1.52546,2.3614,72.06,-0.2612,0.0318,0.293,955.5832,0.16494,-365.072533,-365.063921,-365.062977,-365.105388,31.823,-1782.4129591221,-1793.8951188041,-1804.564654331,-1655.9083997401
gdb_72470,CC12CCC(CC=C1)O2,2.52749,1.83227,1.47712,1.2762,82.23,-0.2367,0.0223,0.259,1007.8772,0.184986,-387.121152,-387.1135,-387.112556,-387.152669,31.706,-2057.6779395891,-2071.5408684171,-2083.395768445,-1914.8292807931
gdb_72989,OC12CNC1C2(O)C#N,2.73386,1.57531,1.22936,4.3862,66.11,-0.2463,0.0011,0.2474,1003.0028,0.111712,-453.890052,-453.881809,-453.880865,-453.92256,31.191,-1479.4616540661,-1487.620526084,-1495.917450082,-1376.475504495
gdb_118767,OCCC1(O)CC(O)C1,2.91871,1.07726,0.93126,1.7821,74.88,-0.2389,0.0616,0.3006,1322.6662,0.181128,-461.345595,-461.335979,-461.335035,-461.379811,37.091,-1925.1662365501,-1937.7954826841,-1949.6503827121,-1783.4991772011
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_66926,CC1(O)C2OC3C2C13O,2.26054,1.97741,1.54832,1.986,66.54,-0.2245,0.0576,0.2821,927.9765,0.133759,-458.883481,-458.875383,-458.874439,-458.915355,32.229,-1635.8707823521,-1645.898376172,-1655.38129218,-1519.476020469
gdb_71920,CC12OC3CC(C13)C2=O,2.51926,2.0428,1.42718,3.2396,71.98,-0.2284,-0.0267,0.2017,939.1137,0.135629,-421.797363,-421.789929,-421.788985,-421.82908,28.989,-1718.5068150531,-1728.9517023581,-1738.434618366,-1602.2695579291
gdb_106926,CCC12CN1C(=O)NC2,2.92962,1.25527,1.21856,4.8307,75.36,-0.2522,0.0361,0.2882,1140.4254,0.160485,-419.234428,-419.225904,-419.22496,-419.267775,32.126,-1831.551306385,-1843.0886868591,-1853.7575948771,-1702.605736993
gdb_89452,OC1CC2(O)CC=CC12,2.3699,1.72018,1.24866,2.3557,75.46,-0.2401,0.0105,0.2506,1047.9256,0.159471,-423.021724,-423.01357,-423.012626,-423.054185,32.562,-1858.9527418881,-1870.7229282011,-1881.391836219,-1729.811389688
gdb_11229,NC1=NC(CO1)C#N,4.74215,1.476,1.27341,4.4908,59.49,-0.2494,0.0184,0.2678,918.5814,0.097463,-394.81331,-394.806116,-394.805172,-394.845486,25.702,-1323.225090755,-1330.264486717,-1337.376046214,-1235.79112424
gdb_9591,CC1(NC1C=O)C#C,3.81765,1.28805,1.19542,2.7937,70.49,-0.2481,-0.0389,0.2092,1036.9637,0.115927,-362.611795,-362.603358,-362.602414,-362.644685,30.452,-1493.980957308,-1502.0187200891,-1510.316271596,-1394.240284285
gdb_23303,CC1=CC(=NO)C2NC12,2.921,1.30191,0.95729,2.0944,82.44,-0.2195,-0.0325,0.187,1215.5832,0.136247,-417.954003,-417.945858,-417.944913,-417.986555,31.274,-1655.924714974,-1665.922815871,-1675.40510437,-1539.8512376991
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_100673,CCC(C)(C)C(C)OC,2.61262,0.9913,0.89485,1.0442,92.51,-0.2475,0.077,0.3245,1529.0933,0.248365,-390.694954,-390.682763,-390.681819,-390.732051,44.793,-2416.7159990651,-2433.0619810061,-2448.474857064,-2237.2559551731
gdb_118195,CCOC(C)CC(N)=O,2.27957,0.99684,0.73594,4.2599,80.16,-0.2335,0.0399,0.2734,1585.9383,0.191946,-441.526276,-441.515231,-441.514287,-441.563756,39.278,-2026.2742516841,-2038.8953402011,-2051.343236234,-1879.9178175781
gdb_122679,COCCC1CCCO1,5.04922,0.65858,0.6086,1.3868,83.7,-0.2414,0.0848,0.3262,1898.0651,0.205617,-425.426061,-425.415962,-425.415018,-425.462806,35.55,-2111.9926085931,-2126.096500877,-2139.137392915,-1958.7975814051
gdb_72688,CC12CNC1(CO2)C=O,2.44549,1.45891,1.43162,1.5479,72.93,-0.2349,-0.0458,0.1892,1035.6619,0.146484,-439.049895,-439.041425,-439.040481,-439.082893,31.738,-1728.026126583,-1738.7088397991,-1748.784751812,-1605.599120683
gdb_116635,CCN=C1CCCCO1,3.71175,0.96003,0.83031,2.6551,86.77,-0.2378,0.0243,0.2621,1484.7512,0.195503,-404.375226,-404.365959,-404.365015,-404.410625,34.379,-2068.164869997,-2081.902297025,-2094.350193058,-1920.758613334
gdb_52807,CC#CC1(C)NC1C=O,1.98345,1.11112,0.80845,3.2928,83.42,-0.2393,-0.0258,0.2135,1473.9718,0.144221,-401.91136,-401.9011,-401.900156,-401.948466,35.463,-1777.770020031,-1787.330119646,-1797.406031659,-1658.1768447751
gdb_110647,COC1C2C3OC3C12C,2.5008,1.60675,1.2169,2.4321,75.68,-0.2174,0.0572,0.2745,1098.4336,0.156449,-422.924816,-422.915961,-422.915016,-422.95852,33.065,-1798.1420997161,-1809.47240222,-1820.140682729,-1669.7807412031
gdb_34752,N#CC1C2NCC3C2N13,2.96506,1.71776,1.52871,5.2285,70.91,-0.2454,0.0109,0.2563,904.5471,0.127733,-396.883215,-396.876513,-396.875569,-396.914268,26.636,-1599.576289301,-1609.591332941,-1618.481252944,-1489.195573674
gdb_68051,OC12CC(O)(C1)C21CN1,2.15115,1.8867,1.31281,1.658,72.26,-0.2357,0.0601,0.2958,1015.0251,0.147004,-438.998069,-438.989779,-438.988835,-439.030278,32.883,-1695.5048451491,-1706.300509985,-1716.376421998,-1572.582734648
gdb_98458,CCC(=O)C1(CC)CN1,2.38381,1.19583,0.93628,2.3181,83.08,-0.2438,-0.0181,0.2257,1377.8415,0.192456,-404.351853,-404.341522,-404.340578,-404.387539,37.713,-2053.4981021401,-2066.567859592,-2079.015755625,-1906.27194056
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_73377,OC12CCC3C(CC13)C2,2.35331,2.12659,1.5548,1.3438,80.35,-0.2514,0.0767,0.3282,952.6337,0.186161,-387.094166,-387.087139,-387.086195,-387.124937,30.444,-2040.743981715,-2054.999103668,-2066.854003696,-1897.427201205
gdb_74307,CC1=CC(C=O)C(=O)N1,2.36883,1.42778,0.95969,3.8734,72.51,-0.2233,-0.028,0.1953,1200.5332,0.122902,-437.946694,-437.938002,-437.937058,-437.980549,31.258,-1663.6091901881,-1672.375490918,-1681.265410921,-1555.090921273
gdb_5138,C#CCc1ncco1,5.84754,1.36239,1.21214,1.2806,64.41,-0.2447,-0.0007,0.244,960.6157,0.095668,-361.458164,-361.451175,-361.450231,-361.490223,25.199,-1397.918742043,-1405.088032368,-1412.199591865,-1311.0275708131
gdb_94997,OC1COC2C3CC1C23,2.76907,1.76373,1.3443,0.6809,73.53,-0.2283,0.0702,0.2985,985.2318,0.16177,-422.986844,-422.979589,-422.978645,-423.018223,29.667,-1837.0652279681,-1849.399544872,-1860.06845289,-1707.24491103
gdb_56935,CC(C#N)N1CC1C#C,2.1438,1.43111,1.01564,4.3912,79.37,-0.2512,0.0161,0.2673,1202.7409,0.133728,-380.815927,-380.806623,-380.805679,-380.850264,33.925,-1705.956635053,-1715.228080528,-1724.710996536,-1591.259285015
gdb_99487,CCC(C#N)C(=O)OC,2.59362,1.10468,0.81481,2.8263,73.39,-0.2893,-0.0089,0.2804,1419.7817,0.145309,-439.136264,-439.125902,-439.124957,-439.173639,34.924,-1782.223451404,-1791.7189175921,-1801.794202096,-1662.543052397
gdb_84107,CC1C=C(C)C2CC12C,2.41004,1.44764,1.10025,0.2567,91.97,-0.2153,0.0296,0.2449,1245.4822,0.2051,-351.172774,-351.163297,-351.162353,-351.206218,36.998,-2226.404442036,-2240.8998999361,-2253.940791974,-2071.650054983
gdb_103166,CC1(CO)C(O)CC1O,1.99357,1.42523,1.0828,1.3987,73.67,-0.2504,0.0515,0.3019,1213.5461,0.180352,-461.342068,-461.331809,-461.330864,-461.376802,38.479,-1922.9530123071,-1935.1787701541,-1947.0330426731,-1781.6110026201
gdb_115396,OCC1CCC(O)CO1,3.12808,1.07554,0.94628,1.4936,74.3,-0.2554,0.0694,0.3248,1306.5446,0.183797,-461.368752,-461.359889,-461.358945,-461.402184,34.42,-1939.697462463,-1952.7992228741,-1964.6541229021,-1797.538436058
gdb_17844,C1CC2(C1)C1CC2C1,4.38209,1.81239,1.56515,0.1125,78.97,-0.2776,0.0955,0.3731,894.9607,0.179188,-311.807365,-311.800616,-311.799672,-311.838139,27.725,-1901.297676717,-1914.8386934281,-1926.10122496,-1767.3659208111
gdb_5344,C#Cc1cnccn1,6.05518,1.60913,1.27129,0.0381,73.11,-0.2552,-0.0642,0.191,877.5856,0.085425,-340.395788,-340.389546,-340.388602,-340.426167,23.373,-1346.848922078,-1353.598408882,-1360.116972374,-1265.536933367
gdb_89188,CC12CC(O)C1OC2=N,2.54056,1.57885,1.2249,1.744,72.69,-0.2632,0.0204,0.2836,1065.8609,0.147395,-439.072183,-439.063867,-439.062923,-439.104914,32.018,-1742.0120471751,-1752.791396777,-1762.8673087901,-1619.417496372
gdb_81189,CC1C2CC11C=CCN21,2.99073,1.57263,1.43206,1.3262,85.0,-0.2038,0.0106,0.2145,1023.1866,0.17222,-365.921607,-365.914281,-365.913337,-365.95283,30.689,-1920.5333376031,-1933.7122816211,-1944.974185644,-1784.1335888001
gdb_35249,C#CC1NC1C1CCO1,2.3126,1.57145,1.15176,1.1104,77.02,-0.2397,0.0312,0.2708,1106.8687,0.147231,-401.856221,-401.847641,-401.846697,-401.890134,31.842,-1743.16980128,-1753.7841160151,-1763.860028028,-1621.572989787
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_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_44057,O=C1NC23CCC12OC3,2.67401,1.75549,1.59075,4.4945,68.1,-0.2417,0.0118,0.2535,910.6737,0.125044,-437.829808,-437.822697,-437.821753,-437.861188,28.013,-1590.2621732141,-1600.0205656731,-1608.910485676,-1480.190819524
gdb_9178,CN=CNC(=O)OC,7.59548,0.93682,0.84272,3.4361,68.21,-0.2429,0.003,0.2459,1351.762,0.12886,-417.093862,-417.084561,-417.083617,-417.128754,30.773,-1510.85969439,-1519.242587121,-1528.133134633,-1405.125682908
gdb_76296,OC1C(O)C(=O)NC1=N,2.52567,1.63907,1.134,2.0818,64.16,-0.2689,-0.0239,0.245,1034.6845,0.113744,-491.123916,-491.116025,-491.115081,-491.156328,30.047,-1489.5375660791,-1497.916693756,-1506.213617754,-1386.235151972
gdb_59732,CC(O)C1COC=NC1,3.22803,1.11559,0.8706,2.7137,75.27,-0.2429,0.0274,0.2704,1323.641,0.17157,-440.296371,-440.287325,-440.286381,-440.330318,33.754,-1882.3494149531,-1894.447788473,-1905.709692496,-1747.146953322
gdb_72626,CC12NCC1(O)C2C#N,2.55144,1.48978,1.21965,2.9762,74.96,-0.2397,0.0145,0.2542,1066.6074,0.134916,-417.978342,-417.969509,-417.968565,-418.011512,32.91,-1671.197656525,-1680.7640312301,-1690.246947238,-1555.511979812
gdb_28241,C1COc2c1oc(n2)N,4.82202,1.28689,1.03264,2.613,68.7,-0.182,0.0275,0.2095,1096.82,0.115438,-453.961206,-453.953965,-453.953021,-453.992908,27.489,-1524.111429452,-1532.899065488,-1541.195989486,-1420.619507627
gdb_31889,CCc1ncc(o1)C#N,3.95801,1.01411,0.84707,3.7208,77.09,-0.2612,-0.0534,0.2079,1324.3455,0.113488,-416.864185,-416.856024,-416.85508,-416.898022,28.808,-1599.9057315261,-1608.116686791,-1616.413610789,-1498.0095650881
gdb_18104,C1CC2CC=CC2=C1,4.34029,1.97885,1.43874,0.4217,81.81,-0.2044,-0.0101,0.1943,880.1211,0.157163,-310.696345,-310.690015,-310.689071,-310.726528,25.947,-1831.974247451,-1844.0010849451,-1854.077624467,-1711.042595498
gdb_130457,[NH3+]CCC1=NON=C1[O-],3.13839,1.30575,0.96459,7.604,66.98,-0.2449,-0.0217,0.2233,1168.5579,0.125941,-471.168547,-471.160804,-471.15986,-471.201178,29.137,-1505.272981763,-1514.633533516,-1523.5234535191,-1395.3704279941
gdb_8059,OC12CC(C1)C2C=O,3.46788,1.84314,1.55312,2.8481,65.56,-0.2447,-0.0257,0.2189,854.6095,0.129804,-383.694546,-383.687257,-383.686313,-383.726124,27.553,-1557.8362731481,-1567.4829690051,-1576.373516517,-1450.6389106781
gdb_16694,CC1C2CC1C(C)=C2,4.05406,1.61185,1.48994,0.2945,80.67,-0.2111,0.0274,0.2385,968.8065,0.178016,-311.846501,-311.838946,-311.838001,-311.877783,30.181,-1925.855868941,-1938.8911133981,-1950.153017421,-1792.2428876071
gdb_30545,c1ncnc(n1)N=CN,5.7511,1.0002,0.85202,4.9715,78.78,-0.2449,-0.0468,0.1981,1266.5602,0.103862,-429.111485,-429.103712,-429.102768,-429.145323,27.232,-1445.609426043,-1453.174047038,-1460.877975031,-1349.731070915
gdb_133835,OC12C3C1C1=NC2CN31,3.08253,2.06785,1.96278,2.5282,68.86,-0.2042,-0.0779,0.1264,774.4374,0.113135,-416.644949,-416.638857,-416.637913,-416.674828,26.158,-1462.333168402,-1471.842439788,-1480.139363786,-1357.953321342
gdb_119232,CCOC1(CC1C)C=O,1.89163,1.35508,0.94182,2.8196,81.68,-0.2389,-0.0186,0.2203,1359.83,0.179195,-424.223801,-424.213478,-424.212534,-424.259431,37.098,-1985.4152581671,-1997.601482947,-2009.456382975,-1844.891520216
gdb_49673,N=C1OCC2C1N2C=O,2.38931,1.79317,1.40146,5.1792,67.8,-0.2615,-0.0155,0.246,950.9501,0.113631,-453.946402,-453.939006,-453.938062,-453.97866,27.251,-1514.821786216,-1523.512158357,-1531.809082355,-1411.678759395
gdb_106221,COC12C=CC3OC1C23,3.55512,1.50746,1.30565,0.8665,72.21,-0.2161,-0.0032,0.2129,999.63,0.135475,-421.757414,-421.750056,-421.749112,-421.789114,29.119,-1693.4384580121,-1703.9310360011,-1713.413952009,-1577.190533235
gdb_51894,O=COC1COCCO1,4.49813,0.92543,0.80477,3.9811,66.84,-0.2574,-0.0015,0.2559,1368.6802,0.136049,-496.11502,-496.106838,-496.105894,-496.148542,29.555,-1644.4877359401,-1654.4619914951,-1663.944907503,-1528.8710852171
gdb_1043,CCc1ncco1,6.93387,2.00405,1.70772,1.3811,58.79,-0.2364,0.0081,0.2445,743.444,0.114793,-324.618078,-324.61163,-324.610686,-324.649035,22.922,-1401.771647303,-1410.168345232,-1417.873528243,-1309.9451177881
gdb_90604,CN1C2C(O)CC2C1=O,2.40555,1.67576,1.23039,4.0969,73.11,-0.2333,0.0364,0.2697,1054.6429,0.147739,-439.086873,-439.078261,-439.077316,-439.120263,31.7,-1751.2301543851,-1761.823761323,-1771.899045827,-1629.049132013
gdb_35854,C#CC1CCCC11CO1,2.1659,1.65634,1.18699,1.3822,79.93,-0.2518,0.0442,0.296,1109.2758,0.158922,-385.851205,-385.842714,-385.84177,-385.884921,32.629,-1888.6263874801,-1900.1857307691,-1910.854638787,-1760.5285827471
gdb_38341,C1C2CC1C21COCO1,3.8162,1.43126,1.21558,1.231,75.05,-0.2505,0.0939,0.3444,1050.8804,0.161389,-422.970842,-422.96371,-422.962766,-423.002856,28.343,-1827.0238289501,-1839.4353294611,-1850.104237479,-1697.6019802271
gdb_11091,N#CC1CC(C1)C#N,7.12772,1.05912,1.03752,1.9867,66.84,-0.3227,-0.0033,0.3194,1086.3669,0.108433,-341.603965,-341.596632,-341.595688,-341.636169,26.106,-1477.139243257,-1484.98122323,-1492.685778732,-1383.601496699
gdb_89879,CC1CC2(CC2C=O)O1,2.99312,1.03546,0.90142,3.5708,78.59,-0.2354,-0.0195,0.2159,1350.4333,0.157038,-423.01038,-423.001431,-423.000487,-423.044695,33.178,-1851.8342797921,-1863.1055964501,-1873.7745044681,-1723.8563292781
gdb_55375,[O-]C(=O)C1[NH2+]CC2NC12,3.23407,1.3343,1.19974,5.7819,67.73,-0.2374,0.0266,0.264,1062.3189,0.138826,-455.153819,-455.146343,-455.145398,-455.186209,28.771,-1644.6352005551,-1655.0524774641,-1664.534765963,-1528.20404315
gdb_55273,CC(=O)C1CCC1(C)O,2.28243,1.36452,1.14816,2.3871,79.04,-0.2362,-0.01,0.2262,1196.6156,0.179454,-424.245072,-424.234957,-424.234013,-424.280093,37.485,-1998.7630021061,-2011.079748758,-2022.934648786,-1857.8571111741
gdb_31826,Cc1cnc(cn1)NC,4.95359,1.01599,0.85316,1.891,86.74,-0.2053,-0.0312,0.1741,1364.8445,0.148746,-398.188689,-398.179784,-398.17884,-398.222769,32.101,-1790.921353653,-1801.331100454,-1811.407012467,-1669.069145997
gdb_74314,NC1=NC(C=O)C(=O)N1,2.9899,1.29831,0.95664,6.5064,65.6,-0.2432,-0.0348,0.2084,1151.8463,0.100995,-470.063416,-470.055144,-470.054199,-470.097152,29.708,-1439.6449529981,-1446.896447002,-1454.599747486,-1343.806758446
gdb_129556,NC(C#N)C1=CC=NO1,3.30369,1.14323,1.06132,5.1412,68.22,-0.2717,-0.0392,0.2325,1141.466,0.102176,-432.856259,-432.848298,-432.847354,-432.889772,28.321,-1446.3279238481,-1453.77520066,-1461.479128653,-1350.605818461
gdb_95482,CC1CCC=CC(=O)C1,2.07473,1.51965,0.92077,3.7022,86.37,-0.2362,-0.0463,0.19,1295.9474,0.183675,-387.129761,-387.120966,-387.120022,-387.163603,33.6,-2063.08016457,-2076.2258506111,-2088.080750639,-1921.6904641991
gdb_63507,CC1(CC1(C=O)C=O)C,2.10179,1.6075,1.07186,1.485,79.1,-0.2506,-0.0478,0.2028,1161.8906,0.155746,-423.045939,-423.036312,-423.035368,-423.07971,35.679,-1874.147872323,-1884.9937378791,-1895.662645897,-1745.8285569131
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_59172,CC(O)C1C2CC(C)C12,2.42377,1.3074,1.05425,1.6308,85.57,-0.246,0.0769,0.3228,1275.0014,0.205067,-388.261233,-388.251456,-388.250512,-388.295513,37.395,-2145.2374079041,-2159.543985595,-2172.584877633,-1990.751594703
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_119994,COCC1C(C)C1OC,2.081,1.15439,0.88158,0.7532,83.83,-0.236,0.0808,0.3169,1456.8747,0.203367,-425.388639,-425.37777,-425.376826,-425.424799,38.521,-2088.5099667951,-2102.130677149,-2115.171569187,-1934.9478468421
gdb_66277,NC1(CCOC1=O)C#N,2.09379,1.66086,1.44269,4.676,64.86,-0.2695,-0.0277,0.2418,987.3829,0.113657,-453.987618,-453.979375,-453.97843,-454.020527,29.974,-1540.68519716,-1548.844069178,-1557.140365667,-1437.950678698
gdb_40747,C1CN1C1CC2OCC12,3.24742,1.36643,1.24712,1.2392,77.92,-0.2277,0.0751,0.3028,1085.7232,0.172231,-403.070096,-403.062342,-403.061398,-403.102767,30.333,-1877.035668741,-1889.9454113981,-1901.207315421,-1741.288529298
gdb_13887,CC(C)C1OCCO1,3.91371,1.50468,1.15672,1.0835,71.52,-0.2507,0.0907,0.3415,1082.4779,0.17671,-386.151852,-386.143089,-386.142144,-386.185919,31.466,-1844.1146640741,-1856.390622641,-1867.652526664,-1711.7372479611
gdb_27731,Cc1cc(oc1C=O)N,2.25139,1.49677,0.90473,5.3814,81.27,-0.2037,-0.0347,0.169,1235.3282,0.123786,-437.938678,-437.929956,-437.929012,-437.972137,31.878,-1658.579078044,-1667.326553504,-1676.216473507,-1549.812315565
gdb_8355,CC#CC12CC(C1)C2,5.98819,1.04499,1.04496,0.2934,83.68,-0.24,0.0533,0.2933,1220.8917,0.154199,-310.600753,-310.59289,-310.591945,-310.634834,28.993,-1771.989407123,-1783.0542733201,-1793.130185333,-1653.5037852521
gdb_123534,c1cnn2c1cncn2,4.20121,1.79089,1.25564,2.8336,74.02,-0.2491,-0.0731,0.1761,895.7446,0.094232,-411.813666,-411.808046,-411.807101,-411.843624,22.315,-1407.67211443,-1415.699837067,-1422.810141546,-1316.352612187
gdb_58574,CC(C)C1(C)OCC=C1,2.57072,1.29074,1.1809,1.3473,87.21,-0.2288,0.0181,0.2468,1226.566,0.204051,-388.306,-388.296054,-388.29511,-388.340546,37.836,-2173.329103307,-2187.5296319771,-2200.570524015,-2019.0102075001
gdb_108080,CC12C3CN1CC23CO,2.64591,1.4194,1.19827,2.4986,79.43,-0.2178,0.068,0.2858,1131.7067,0.170844,-403.069844,-403.061153,-403.060209,-403.103154,33.067,-1876.877536473,-1889.199303197,-1900.46120722,-1741.5313752811
gdb_131213,OC1=CC(=NN1)C1CO1,5.75351,0.93809,0.84999,3.514,68.15,-0.2233,0.0203,0.2435,1296.0722,0.113584,-453.933365,-453.925473,-453.924529,-453.966609,28.99,-1506.640951383,-1515.02007906,-1523.317003058,-1404.116648436
gdb_80878,CC12OC(C3CC13)C2O,2.26458,1.95701,1.54393,1.755,74.18,-0.2501,0.0673,0.3174,964.0405,0.159397,-422.983953,-422.97613,-422.975186,-423.015651,31.699,-1835.2510994491,-1847.228991241,-1857.897899259,-1705.630957882
gdb_66440,CC12C3C4C1C2(C)C34O,2.53546,1.69448,1.34211,1.5135,79.43,-0.2097,0.0725,0.2822,1041.1648,0.156702,-385.786412,-385.777776,-385.776832,-385.818926,33.838,-1847.968196843,-1859.4365513271,-1870.105459345,-1719.1161262921
gdb_90365,CC1CC2C(=O)NC12C,2.2787,1.52299,1.28696,3.9537,79.14,-0.2386,0.0326,0.2711,1110.7097,0.170649,-403.170402,-403.1616,-403.160655,-403.203569,33.971,-1939.9785864951,-1952.2306997201,-1963.491976234,-1804.5426915161
gdb_20543,CC(C)c1ncno1,4.47107,1.4374,1.42756,2.0007,65.66,-0.2841,-0.0206,0.2635,951.6344,0.130912,-379.936687,-379.928986,-379.928042,-379.969576,27.424,-1548.906820078,-1558.2943547181,-1567.18490223,-1442.1719317411
gdb_127822,CN=C(c1c[nH]nn1)N,4.58311,1.04596,0.85686,1.4974,75.62,-0.223,-0.01,0.213,1297.5144,0.126024,-430.256369,-430.247992,-430.247048,-430.289583,30.654,-1536.182820085,-1545.145531132,-1554.035451135,-1426.541937569
gdb_13867,CC(C)C1=CCCC1,3.81595,1.25501,1.21834,0.1827,84.5,-0.2239,0.0359,0.2597,1159.2211,0.200811,-313.098227,-313.089337,-313.088393,-313.131826,33.301,-2083.473579561,-2097.4482049911,-2109.896728533,-1937.943574808
gdb_40631,C1OC1C1C2CCC1O2,3.5868,1.14417,1.13212,2.0473,74.45,-0.2478,0.0786,0.3264,1161.7729,0.160975,-422.976186,-422.968812,-422.967868,-423.008577,28.993,-1830.3772370461,-1842.636880379,-1853.305788397,-1701.191959216
gdb_66653,CC12C3C4C(C4C1=O)C23,2.7408,2.12226,1.45083,3.227,74.24,-0.218,-0.0092,0.2087,910.8212,0.136766,-384.667014,-384.660026,-384.659082,-384.698142,28.306,-1773.3874971751,-1784.1128810031,-1793.595797011,-1657.0366609221
gdb_10075,C#CCC(CO)CO,3.48399,1.16619,0.93256,1.9897,69.66,-0.2536,0.0461,0.2997,1221.7938,0.151951,-384.897962,-384.888693,-384.887749,-384.931963,33.733,-1685.1390239781,-1695.320357503,-1705.396897025,-1566.0911540431
gdb_2820,O=CC1NC1C#N,4.63674,1.96134,1.50396,4.6916,52.65,-0.2718,-0.0518,0.22,754.5042,0.077922,-339.419649,-339.413113,-339.412169,-339.450566,22.396,-1128.994112512,-1134.669303908,-1140.595498904,-1056.890818376
gdb_117119,COCC(=O)C(C)C#C,2.52797,0.99238,0.73858,3.0057,78.95,-0.2441,-0.0182,0.2259,1545.7942,0.154303,-422.992972,-422.982181,-422.981237,-423.030009,37.354,-1840.9106031201,-1851.0260482,-1861.694956218,-1714.640732104
gdb_91049,OC1CC2C3CC3C12O,2.15843,1.82221,1.55665,2.4466,74.14,-0.2215,0.0642,0.2857,979.6364,0.158844,-422.960721,-422.952715,-422.95177,-422.992547,32.638,-1820.672810361,-1832.535868006,-1843.204148515,-1691.132989946
gdb_40910,C1OCC11C2OCOC12,3.73123,1.2659,1.23553,1.1508,67.17,-0.2357,0.0653,0.301,1052.2292,0.1366,-458.897825,-458.890366,-458.889422,-458.930253,27.657,-1644.8717714481,-1655.300343519,-1664.783259527,-1528.8246495511
gdb_44281,O=C1NC2C3C2C2C3C12,3.47021,1.83233,1.44739,4.2225,71.02,-0.2218,0.0354,0.2572,886.4631,0.127283,-400.728061,-400.721786,-400.720841,-400.758627,26.272,-1663.090867754,-1673.3744852461,-1682.26377774,-1552.76474541
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_16586,CC1C2C1C(=O)N2C,2.79481,2.05749,1.74284,3.6797,69.06,-0.2314,0.0169,0.2483,857.1228,0.141837,-363.857628,-363.849725,-363.848781,-363.889696,29.027,-1647.900757391,-1658.050715466,-1667.534258983,-1534.2733101981
gdb_49761,O=CN1C=CC2CCC12,3.71182,1.2738,1.04557,3.9028,80.72,-0.2115,-0.0038,0.2077,1145.9922,0.149675,-401.974486,-401.96692,-401.965976,-402.006983,28.987,-1817.382153165,-1828.6327620261,-1838.708674039,-1694.896788928
gdb_65984,CC1(COC1=N)C1CN1,2.27549,1.53106,1.38533,2.7135,75.57,-0.2418,0.019,0.2608,1061.1021,0.15989,-419.179453,-419.17079,-419.169845,-419.212746,32.479,-1797.0539991101,-1808.504155833,-1819.172436342,-1668.074544232
gdb_112273,CCN1CC(=O)C1CO,2.25485,1.23387,0.93519,4.0175,77.01,-0.2445,-0.0276,0.217,1326.2967,0.169164,-440.274634,-440.265064,-440.26412,-440.309467,34.829,-1868.70925182,-1880.478810624,-1891.740714647,-1734.062763163
gdb_100730,CCC(O)C([NH3+])C([O-])=O,2.5554,1.11599,0.82588,4.9141,71.3,-0.2528,0.0026,0.2554,1396.4801,0.170493,-477.458979,-477.44914,-477.448195,-477.494152,36.337,-1847.7115456621,-1859.3116770361,-1870.57295355,-1713.022386393
gdb_36734,C1CCC(C1)CCC#N,5.18494,0.66393,0.61567,4.3767,86.8,-0.311,0.0388,0.3497,1808.9672,0.195931,-367.254318,-367.244843,-367.243898,-367.290623,34.207,-2128.969864588,-2142.5773972531,-2155.024665777,-1982.388154751
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_124448,CC(C)(C)c1nc[nH]n1,3.108,1.25923,1.11673,2.4748,79.96,-0.2563,0.0127,0.269,1186.2373,0.171572,-399.3713,-399.362209,-399.361265,-399.405096,34.383,-1905.1687797381,-1917.2389153531,-1928.500819376,-1769.7673977541
gdb_92177,CC1CC2OC3C2OC13,2.67859,1.88883,1.68719,0.194,72.49,-0.2387,0.0606,0.2993,912.0533,0.161586,-422.993285,-422.986445,-422.985501,-423.024109,28.525,-1841.1070134371,-1853.701746576,-1864.370654594,-1710.938429004
gdb_56479,OC(C#C)C(=O)CC=O,2.32811,1.21794,0.87921,1.3814,68.38,-0.2647,-0.0582,0.2065,1268.1292,0.107719,-457.740942,-457.731237,-457.730293,-457.777113,33.48,-1546.7688969151,-1554.0109782841,-1562.3079022821,-1446.4415029771
gdb_17431,CC1C2C3CC1(C)C23,2.60117,2.52891,1.82515,0.2712,77.96,-0.241,0.0902,0.3312,854.2762,0.177352,-311.829224,-311.821719,-311.820775,-311.860312,30.234,-1915.014395948,-1928.081015855,-1939.343547387,-1781.2796778681
gdb_47808,O=C1CNCCC2NC12,2.09217,1.9351,1.15537,4.4142,75.38,-0.2204,-0.02,0.2004,1079.7387,0.161785,-419.184733,-419.176825,-419.175881,-419.217298,30.801,-1800.36724663,-1812.291172648,-1822.960080666,-1670.9309652001
gdb_114387,CC1(O)C2OC(CO)C12,3.47221,1.07986,0.99932,2.1208,71.42,-0.2335,0.0619,0.2954,1240.7841,0.157342,-460.102899,-460.093831,-460.092887,-460.136467,34.665,-1773.2149322001,-1784.410947778,-1795.079855796,-1644.512208791
gdb_50116,O=CC1CC2(CC12)C#C,4.82751,0.98913,0.95083,2.3157,81.39,-0.2346,-0.0276,0.2071,1245.6151,0.134129,-384.637546,-384.629073,-384.628129,-384.670902,31.817,-1754.896061963,-1764.6895949261,-1774.172510934,-1639.943315762
gdb_127418,Cc1c(nn(n1)C)C#N,2.95652,1.32885,0.92743,4.6356,76.32,-0.268,-0.04,0.228,1208.4826,0.113216,-413.020972,-413.012168,-413.011224,-413.056396,29.67,-1537.41587527,-1545.222714739,-1553.519638737,-1436.155375449
gdb_112684,COC1CC(O)C(=N)O1,3.36161,1.1144,0.89469,3.1883,70.28,-0.268,0.0192,0.2871,1296.5051,0.147352,-476.236356,-476.227452,-476.226508,-476.270459,32.519,-1708.3562294691,-1718.76597627,-1728.841888283,-1586.366597342
gdb_34385,N#CC12CCC1OC=N2,2.6996,1.67765,1.34377,4.4677,68.95,-0.2746,-0.0123,0.2623,961.402,0.11446,-416.821494,-416.814362,-416.813418,-416.853396,26.928,-1573.116744807,-1581.9734068331,-1590.270330831,-1470.006348454
gdb_40414,C1CC1C12CC1OC=N2,3.61298,1.32745,1.17807,1.293,75.51,-0.2405,0.0141,0.2547,1088.8995,0.149051,-401.9293,-401.921919,-401.920974,-401.961362,29.197,-1789.0275314911,-1800.3942295171,-1810.469514021,-1666.2692008391
gdb_6263,CC(C)OC(=O)C#N,4.18879,1.1899,1.05175,4.5539,63.98,-0.3125,-0.066,0.2465,1129.4682,0.116566,-399.843389,-399.834633,-399.833689,-399.877235,30.127,-1502.6324238911,-1510.469383792,-1518.766935299,-1403.2356258
gdb_27008,c1c[nH]c(c1O)CC#N,3.07512,1.20683,0.90203,3.5067,72.49,-0.2012,0.0266,0.2278,1217.191,0.11333,-416.853359,-416.844853,-416.843909,-416.88742,30.745,-1593.1123190921,-1601.1067837521,-1609.40370775,-1491.3567146701
gdb_58992,CC(C)C1=CC2CC1O2,3.2348,1.17639,1.10943,1.8996,83.47,-0.2241,0.0092,0.2333,1227.4223,0.182476,-387.049976,-387.041376,-387.040432,-387.083418,33.425,-2013.0143590051,-2026.2824093011,-2038.137309329,-1871.3736550341
gdb_33558,C#CC1(NCC=C1)C#N,2.24014,1.6063,1.21221,3.34,77.29,-0.249,-0.0139,0.2351,1060.0485,0.112176,-379.633221,-379.624931,-379.623987,-379.666144,30.917,-1591.649595613,-1599.7802297261,-1608.077153724,-1489.435909621
gdb_1099,CC(=O)C(C)(C)C,3.17463,2.2915,1.90776,2.5974,67.15,-0.2367,-0.0077,0.229,809.0495,0.168115,-310.952875,-310.943784,-310.94284,-310.985913,32.977,-1759.778709492,-1770.960292363,-1781.630455399,-1636.138728695
gdb_126084,CC1OC2=NNN=C2O1,4.61312,1.39375,1.13376,1.9957,63.81,-0.2219,-0.0078,0.2142,1017.9736,0.102445,-469.981578,-469.974395,-469.97345,-470.013788,26.674,-1388.290871456,-1396.2257227611,-1403.9290232451,-1291.4950981701
gdb_38290,C1C2CC1C1C3OC1C23,3.71875,1.67513,1.64324,2.1627,76.62,-0.228,0.0849,0.3129,896.8148,0.16296,-385.799959,-385.794109,-385.793165,-385.829735,26.327,-1856.4690612661,-1869.6856558241,-1880.354563842,-1725.8988710731
gdb_79869,CC1C2C3COC2C13O,2.96141,1.56659,1.35473,0.8375,74.43,-0.2281,0.0714,0.2995,1021.1157,0.159661,-422.984068,-422.976227,-422.975283,-423.015926,31.187,-1835.3232629841,-1847.2898596141,-1857.958767632,-1705.803522857
gdb_126838,CCn1nc(nn1)CO,4.63139,0.90715,0.83167,3.5432,71.21,-0.2723,-0.0262,0.2461,1408.9785,0.13663,-451.314182,-451.305272,-451.304327,-451.349434,30.841,-1584.389316483,-1593.906117977,-1603.388406476,-1469.39389967
gdb_44052,O=C1CC23CNC12CN3,2.61537,1.71876,1.56898,2.6513,71.51,-0.2182,-0.0293,0.1889,933.3797,0.136388,-417.917136,-417.909634,-417.90869,-417.949015,29.572,-1632.7903406711,-1643.191929855,-1652.674845863,-1516.294549839
gdb_27869,OC1=NC(O)=NC(=N)N1,2.05531,2.00484,1.01488,2.1159,64.5,-0.231,-0.0239,0.2071,1059.8776,0.092776,-486.143708,-486.136732,-486.135788,-486.175265,26.842,-1341.424734282,-1348.600299697,-1355.711231685,-1250.596571586
gdb_17153,N#CC12CN3C1CC23,4.29262,1.97276,1.61127,2.3837,66.49,-0.263,0.0092,0.2722,785.4155,0.108671,-341.49653,-341.490477,-341.489533,-341.526671,23.532,-1409.722813842,-1418.368005335,-1426.072560837,-1314.890516217
gdb_128323,CNc1c(c([nH]n1)N)N,3.23871,1.2179,0.89817,2.3417,77.04,-0.1749,0.0424,0.2173,1283.0814,0.149335,-431.447801,-431.43788,-431.436935,-431.482451,35.503,-1655.965503059,-1665.736445698,-1675.811730202,-1533.8547616951
gdb_128189,CNc1cc(n[nH]1)C#N,4.46857,0.95988,0.79494,7.9419,76.38,-0.2241,-0.0196,0.2045,1361.5313,0.114745,-413.016002,-413.007695,-413.006751,-413.049225,29.996,-1534.29715554,-1542.415866982,-1550.71279098,-1431.65550841
gdb_41459,C1CC23CCC=C2CC13,3.15327,1.59074,1.25381,0.4552,89.22,-0.2158,0.0244,0.2402,1071.9715,0.184888,-349.928076,-349.920613,-349.919668,-349.959803,30.684,-2073.196864668,-2087.1790202061,-2099.033292725,-1930.7360064341
gdb_79943,CC1C2C=CC(=O)C12O,2.13394,1.79228,1.45938,2.9412,74.48,-0.2454,-0.0632,0.1821,992.9048,0.135388,-421.84094,-421.832779,-421.831835,-421.873247,31.499,-1745.8517747461,-1755.8404630081,-1765.3233790161,-1629.9847479321
gdb_110784,COC1C2NC(=O)NC12,2.66825,1.5124,1.28346,4.4909,67.89,-0.2267,0.0469,0.2736,1038.9905,0.137342,-455.155304,-455.147228,-455.146284,-455.188092,30.359,-1645.56705142,-1655.607822929,-1665.090738937,-1529.385642597
gdb_36681,N#CCCC1OC1C#N,3.37989,0.79888,0.68679,5.4125,70.78,-0.3159,-0.0187,0.2971,1539.8736,0.111795,-416.808902,-416.80009,-416.799145,-416.843828,30.365,-1565.215151479,-1573.0175983851,-1581.313894874,-1464.002342342
gdb_113891,CCC1CC1OC(N)=O,2.84122,0.9392,0.84819,2.26,76.03,-0.259,0.056,0.315,1470.2401,0.169825,-440.320253,-440.310314,-440.30937,-440.356284,36.04,-1897.3355848911,-1908.873592874,-1920.135496897,-1763.4408520161
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_49409,O=CC1C2C3C4C3N2C14,3.85993,1.61583,1.49482,1.2513,70.77,-0.2297,-0.0295,0.2002,893.1283,0.125274,-400.657629,-400.651118,-400.650174,-400.688883,25.599,-1618.8941538661,-1629.029679234,-1637.919599237,-1508.999757714
gdb_41080,C1C2CC3C1C21COC31,3.38571,1.83761,1.58782,1.8559,78.25,-0.243,0.0721,0.3151,900.1523,0.162751,-385.800727,-385.794676,-385.793731,-385.830701,26.665,-1856.9509881781,-1870.0414534271,-1880.709733936,-1726.5050447671
gdb_129287,N=C1ON=CC(=O)C=C1,3.44651,1.37336,0.98204,0.9626,73.82,-0.2736,-0.1096,0.1639,1093.6288,0.089069,-452.711339,-452.703875,-452.702931,-452.745048,26.831,-1367.660258063,-1374.530854104,-1381.641786092,-1278.798708573
gdb_77699,CC1C2(CC2)CC13CC3,2.92301,1.27356,1.06287,0.0711,90.4,-0.2541,0.086,0.34,1254.4305,0.205223,-351.120934,-351.111875,-351.110931,-351.154794,35.926,-2193.874375476,-2208.6321321381,-2221.673024176,-2039.381032167
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_71559,OC12CC3C1OC23C=O,2.7248,1.49701,1.40606,3.4554,67.25,-0.2508,-0.0387,0.2121,974.4948,0.110505,-457.670134,-457.662625,-457.661681,-457.702193,28.723,-1502.3362396431,-1510.9563307761,-1519.253254774,-1399.428528697
gdb_82100,OC1C2CC2C1C1CC1,2.81811,1.28173,1.03171,1.5536,81.98,-0.2456,0.0676,0.3132,1231.73,0.183022,-387.040855,-387.032222,-387.031278,-387.074568,33.516,-2007.2908494161,-2020.5381919151,-2032.393091943,-1865.8202003841
gdb_67852,CC12N=COC1C2C#N,2.51798,1.71413,1.3812,4.575,69.4,-0.2647,-0.0078,0.2568,967.2557,0.113192,-416.819124,-416.811523,-416.810579,-416.851204,28.406,-1571.629548477,-1580.191908782,-1588.48883278,-1468.630848726
gdb_16449,CC12OC1C1OCC21,4.44075,1.93897,1.74252,3.0403,63.65,-0.241,0.056,0.2971,796.5597,0.130163,-383.669332,-383.662696,-383.661752,-383.699799,26.016,-1542.0142612221,-1552.070720456,-1560.961267968,-1434.119736253
gdb_57975,CC(C)C(=O)CCC#C,3.98101,0.67565,0.64239,2.3393,85.6,-0.2428,-0.0151,0.2277,1821.0549,0.178391,-387.088151,-387.077089,-387.076145,-387.125593,39.066,-2036.96951508,-2048.6926382181,-2060.547538246,-1897.838847109
gdb_126217,CCc1c([nH]nn1)CO,2.39204,1.28851,0.89595,5.4834,74.74,-0.2383,0.0069,0.2452,1304.3845,0.148152,-435.268159,-435.258948,-435.258003,-435.30343,32.492,-1704.1136411201,-1714.330742658,-1724.406027162,-1582.7527730111
gdb_92886,CC1CC=CC(C)(O)C1,2.43234,1.29828,1.05432,1.3128,87.48,-0.242,0.0241,0.2661,1279.312,0.205245,-388.317684,-388.308124,-388.30718,-388.351214,37.764,-2180.6609184631,-2195.1036656071,-2208.144557645,-2025.7044735121
gdb_106494,CCC12CC(C1)CC2O,2.34875,1.53893,1.21873,1.1868,84.87,-0.2577,0.0766,0.3343,1159.9345,0.20696,-388.288948,-388.280064,-388.27912,-388.32223,35.279,-2162.6288198391,-2177.4957630671,-2190.536655105,-2007.5167526561
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_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_12013,CC1(O)CCN2CC12,3.23172,1.98736,1.74141,2.7482,70.01,-0.2287,0.0659,0.2946,856.7408,0.16622,-365.04713,-365.039553,-365.038609,-365.078263,30.411,-1766.472347995,-1778.603979492,-1789.273515019,-1638.887218115
gdb_24969,c1nc2c(o1)oc(=O)o2,5.49516,1.42198,1.12966,3.4094,53.24,-0.244,-0.0319,0.212,930.4168,0.055479,-508.582107,-508.576134,-508.57519,-508.61301,21.889,-1162.5037206211,-1167.64364684,-1172.975590813,-1091.73388311
gdb_48069,O=CC(=O)C12CC(C1)C2,3.61194,1.12073,0.99183,4.3703,74.4,-0.243,-0.0948,0.1482,1204.4525,0.134915,-421.783502,-421.775335,-421.774391,-421.817743,29.663,-1709.8089128041,-1719.793836012,-1729.27675202,-1595.155488396
gdb_55088,CC12CC(C1N2)C(N)=O,3.39035,1.12937,0.99134,3.0936,76.41,-0.2424,0.0247,0.2672,1246.5605,0.15924,-419.206929,-419.197747,-419.196803,-419.241629,33.985,-1814.2954363941,-1825.4199159461,-1836.088823964,-1686.198886679
gdb_69474,CC12CC1C(C2)OC=O,4.34248,0.84185,0.80228,4.0965,78.6,-0.2648,0.0104,0.2752,1472.8302,0.157771,-423.024687,-423.015788,-423.014844,-423.059604,32.625,-1860.812051055,-1872.1147431631,-1882.783651181,-1733.2118609591
gdb_133417,c1c(nnc(n1)C#N)F,6.16259,1.05212,0.89869,4.4514,62.93,-0.2829,-0.1141,0.1688,1118.2957,0.054373,-471.758261,-471.751692,-471.750748,-471.789713,23.527,-1140.011915534,-1144.777846389,-1150.109790362,-1069.517554474
gdb_42174,O=C(C#C)C1(CN1)C#N,2.18364,1.71145,1.04777,2.8243,71.32,-0.2883,-0.092,0.1963,1076.4647,0.087556,-415.563443,-415.555005,-415.554061,-415.597,29.991,-1411.5300397621,-1417.7900695461,-1424.901001534,-1322.8291325761
gdb_47861,N=C1NCCCCC1=O,2.26988,1.70266,1.11834,5.7386,78.09,-0.2288,-0.0385,0.1903,1116.0037,0.161443,-419.229571,-419.221015,-419.220071,-419.263396,32.093,-1828.503495172,-1840.0207953581,-1850.689703376,-1699.857875082
gdb_8909,CCC(C)C(C)C#C,3.37358,1.22184,0.96032,0.6727,84.35,-0.2576,0.0572,0.3148,1282.6668,0.197546,-313.048996,-313.038745,-313.037801,-313.083784,37.791,-2052.580683982,-2065.7012696631,-2078.149793205,-1907.79678743
gdb_129836,c1c(n[nH]c1N)CC#N,4.07047,0.95801,0.8172,5.1546,72.42,-0.2198,0.0186,0.2384,1339.786,0.114642,-413.023215,-413.014803,-413.013858,-413.057176,30.379,-1538.823377957,-1546.876200954,-1555.172497443,-1436.6448324691
gdb_83780,OC1C2CCC3OC2C13,2.73481,1.81573,1.6234,0.643,72.27,-0.2376,0.0563,0.294,916.1742,0.162202,-422.994742,-422.987779,-422.986835,-423.025704,28.946,-1842.02129405,-1854.5388435821,-1865.2077516,-1711.9393058591
gdb_103942,CCC1(CC2(C1)CC2)C,3.36931,0.97692,0.91814,0.179,93.47,-0.2585,0.0826,0.3411,1455.9406,0.227977,-352.3431,-352.333165,-352.33222,-352.377724,38.837,-2332.942920056,-2348.9280843221,-2363.154340861,-2165.5580318511
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_28095,c1c(ncn1CC=O)N,4.62768,0.86587,0.77429,0.506,73.7,-0.1939,-0.0438,0.1502,1418.874,0.124605,-434.101625,-434.092992,-434.092048,-434.136107,30.883,-1599.954677228,-1608.75737348,-1617.647293483,-1491.46966629
gdb_18309,N=C1CN=C2CCN12,3.77168,2.23886,1.45264,1.6641,69.13,-0.2245,-0.0016,0.2228,830.2227,0.121551,-358.838212,-358.831679,-358.830735,-358.869106,24.606,-1475.184552722,-1484.41646513,-1492.714016637,-1373.831181569
gdb_70717,OC12CC1NCCC2=O,2.29063,1.8854,1.23867,2.8167,72.68,-0.2216,-0.0221,0.1995,1024.855,0.148469,-439.087468,-439.079495,-439.078551,-439.119722,31.555,-1751.60352224,-1762.5981074291,-1772.674019442,-1628.7096496441
gdb_51996,N=COCC(=O)NC=O,5.2249,0.74301,0.6643,6.0986,67.32,-0.2582,-0.0469,0.2113,1586.3864,0.110635,-491.112639,-491.103266,-491.102322,-491.14861,31.305,-1482.4611470861,-1489.910306425,-1498.207230423,-1381.3920375101
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_60447,CC(C)CCOC(C)C,3.76475,0.58407,0.52741,0.9602,94.42,-0.245,0.0833,0.3283,2246.69,0.248692,-390.704454,-390.692245,-390.691301,-390.74305,43.769,-2422.677334565,-2439.0120213441,-2454.424897402,-2244.157926664
gdb_39518,C1C=C2CCCC3C1C23,2.85575,1.82591,1.46976,0.5242,86.66,-0.2162,0.0192,0.2354,983.6464,0.186966,-349.951773,-349.944906,-349.943962,-349.982535,29.497,-2088.066945441,-2102.4230963431,-2114.277996371,-1945.000541022
gdb_97063,CN=C1OCC(C)C1=O,3.26209,1.20496,0.9134,3.8837,77.67,-0.2464,-0.0625,0.1839,1288.8887,0.146472,-439.116497,-439.107197,-439.106253,-439.151412,32.64,-1769.819481001,-1779.981361747,-1790.05727376,-1648.595409854
gdb_95458,CC1CCC=C1CC#C,2.77047,1.16372,0.93476,0.6782,90.23,-0.2334,0.0216,0.255,1329.6403,0.1818,-349.941976,-349.932557,-349.931613,-349.97637,35.652,-2081.9192397681,-2094.6739877021,-2106.52888773,-1941.131948037
gdb_70915,OC12CC3(O)COC1C23,2.75647,1.7187,1.30778,1.3599,66.82,-0.2268,0.0664,0.2932,974.7714,0.135617,-458.919665,-458.912096,-458.911152,-458.951075,30.727,-1658.5765680081,-1668.936114089,-1678.419030097,-1541.890641949
gdb_84503,OC1C=CC2(CO2)C1O,2.52892,1.71028,1.28085,2.7298,69.71,-0.252,-0.0179,0.2341,1005.1578,0.135806,-458.940484,-458.932422,-458.931478,-458.97297,31.295,-1671.6406778791,-1681.690862023,-1691.1737780311,-1555.629951504
gdb_56404,NC(C#N)C#CC1CN1,4.04573,0.67371,0.61151,3.218,80.96,-0.2508,-0.0037,0.2471,1772.4838,0.124546,-396.86547,-396.856042,-396.855098,-396.90195,32.647,-1588.441142096,-1596.745596202,-1605.635516205,-1481.465917812
gdb_7882,NC1=CC(=O)NC1=N,4.08758,1.84877,1.27328,3.192,66.03,-0.2259,-0.0532,0.1727,873.952,0.097313,-394.849437,-394.842204,-394.84126,-394.880794,26.969,-1345.8951083981,-1352.910031509,-1360.021591006,-1257.947212012
gdb_77497,CC12NC(C)(C1O)C2O,1.93546,1.75039,1.2795,3.0613,76.0,-0.2418,0.0675,0.3094,1106.9557,0.169322,-440.229586,-440.220199,-440.219255,-440.262856,36.161,-1840.441226388,-1852.325619339,-1863.587523362,-1704.813941164
gdb_85025,CC1OC(=N)N(C)C1=O,2.34861,1.74104,1.06996,1.2948,72.0,-0.2564,-0.0058,0.2506,1112.9964,0.136255,-455.217282,-455.208467,-455.207523,-455.251022,31.62,-1684.458804222,-1694.03584658,-1703.518762588,-1568.874783967
gdb_66116,NC1(CCN2CC12)C#N,2.67318,1.47109,1.32133,3.3589,75.06,-0.2467,0.021,0.2677,1041.6317,0.149845,-398.114937,-398.10686,-398.105916,-398.147318,31.393,-1744.641309885,-1755.570634138,-1765.646546151,-1621.722964438
gdb_121231,CCCC1CCC1CO,2.92309,0.77918,0.66225,1.3154,89.57,-0.26,0.0781,0.3381,1801.4765,0.228252,-389.482007,-389.47128,-389.470335,-389.51837,39.219,-2283.4324599561,-2298.9200095851,-2313.146266124,-2116.8827862301
gdb_58198,CC(C)C(O)C(C)C#C,2.64482,1.00373,0.86799,1.7526,87.9,-0.2543,0.0507,0.305,1469.509,0.201656,-388.263062,-388.251544,-388.250599,-388.299489,42.296,-2146.385121865,-2159.5992063871,-2172.639470916,-1993.246570487
gdb_25993,CC(=N)Nc1c[nH]cn1,4.64394,0.99446,0.82328,5.0059,79.98,-0.1941,0.0205,0.2147,1340.3667,0.138461,-414.233517,-414.225231,-414.224287,-414.267152,31.154,-1670.447155761,-1680.35615038,-1689.839066388,-1554.693080567
gdb_84869,OC1C=CCC=CC=C1,2.4276,1.55131,1.07145,1.6518,84.08,-0.2367,-0.0098,0.2269,1148.4266,0.159912,-385.883389,-385.8751,-385.874156,-385.916051,32.621,-1908.8221371361,-1920.508237243,-1931.177145261,-1780.062937917
gdb_31448,CCc1cc(c[nH]1)C#C,5.15306,0.84794,0.77163,3.0037,90.8,-0.1983,0.0186,0.2169,1498.3161,0.147607,-364.830705,-364.821693,-364.820749,-364.864789,33.831,-1863.8341343991,-1874.1779927551,-1884.253904768,-1742.6006506171
gdb_59457,CC(C)C1CC1C(C)O,2.69984,0.95515,0.88296,1.4538,89.6,-0.2571,0.0746,0.3318,1525.4268,0.226901,-389.487417,-389.476417,-389.475472,-389.523392,41.359,-2286.8272836461,-2302.1435233181,-2316.369779857,-2120.0341364281
gdb_110961,COC1C2OC1(C)C2=O,2.91292,1.28835,1.07744,3.059,70.28,-0.2498,-0.0142,0.2356,1163.5649,0.132494,-458.892226,-458.883216,-458.882272,-458.92616,32.32,-1641.3583485571,-1650.813654169,-1660.296570177,-1526.256255214
gdb_47906,N=C1CCCCCCO1,2.08848,1.61157,1.11914,3.2312,83.15,-0.2471,0.0318,0.2789,1185.3561,0.197222,-404.370163,-404.361637,-404.360693,-404.403371,33.424,-2064.98779193,-2079.190203127,-2091.63809916,-1916.206663048
gdb_124971,Cc1c(cno1)CC#N,3.14737,1.23314,0.9506,2.7219,71.13,-0.2631,-0.0227,0.2403,1179.048,0.112524,-416.824619,-416.816233,-416.815288,-416.858911,29.251,-1575.077710432,-1583.1474761721,-1591.4437726611,-1473.467060589
gdb_46425,O=C1NCC1OCC#N,3.85977,0.8911,0.77306,5.2887,67.53,-0.2561,-0.0055,0.2506,1400.2043,0.112093,-453.953265,-453.944589,-453.943644,-453.98794,29.903,-1519.128380483,-1527.0155411041,-1535.311837593,-1417.502042915
gdb_118413,CCOC(CC)C#CC,1.60199,1.01629,0.65172,1.2356,92.5,-0.2461,0.0481,0.2942,1825.6423,0.201965,-388.270955,-388.259017,-388.258073,-388.309921,40.703,-2151.3380504021,-2164.288581144,-2177.329473182,-1999.792744375
gdb_111095,COC1C2NC1C(C)=C2,3.59234,1.10002,1.05012,2.1295,81.73,-0.2082,0.0139,0.222,1263.2446,0.17108,-403.089965,-403.081337,-403.080393,-403.123304,32.694,-1889.503645062,-1901.864944853,-1913.126848876,-1754.175681631
gdb_28980,C#Cc1c(cncn1)N,3.11709,1.54745,1.03484,3.9224,82.02,-0.2247,-0.0565,0.1682,1068.7272,0.102347,-395.749868,-395.742269,-395.741325,-395.781735,29.226,-1516.242466592,-1523.917529171,-1531.621457164,-1419.743505063
gdb_15444,OCCC1OC1CO,4.97278,0.85824,0.81104,2.1105,64.86,-0.2634,0.0716,0.335,1411.0015,0.152107,-422.04005,-422.030805,-422.029861,-422.074955,32.178,-1637.6246700071,-1647.820436239,-1657.896975761,-1518.888044536
gdb_4157,CCC1CCC1=NO,2.67711,1.63885,1.07757,0.7493,75.64,-0.2408,0.0085,0.2493,1123.4515,0.16428,-365.018586,-365.009783,-365.008839,-365.052241,32.218,-1748.5607310991,-1759.9230365621,-1770.592572089,-1622.5581789171
gdb_7769,CC1CC(C)N=CO1,3.64928,1.66629,1.22332,2.2128,72.81,-0.2443,0.0274,0.2717,1024.0022,0.166367,-365.092907,-365.084946,-365.084002,-365.124992,30.218,-1795.1978274881,-1807.0884955291,-1817.758031056,-1668.2100861761
gdb_9264,CCC(C)CCC#C,5.44375,0.7751,0.713,0.8848,85.01,-0.2565,0.0595,0.316,1630.7838,0.197523,-313.049846,-313.039472,-313.038528,-313.085572,37.291,-2053.114066632,-2066.1574687061,-2078.605992248,-1908.9187735221
gdb_57767,CC(O)C#CC(O)C#N,2.92798,0.70227,0.65445,3.0141,74.72,-0.2824,-0.0158,0.2666,1737.075,0.12133,-437.849839,-437.839543,-437.838599,-437.886815,35.419,-1602.831805993,-1610.5915822871,-1619.48150229,-1496.271992667
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_60551,CC1(CN1)C(O)C1CO1,2.90259,1.26349,1.08486,2.7061,74.83,-0.2451,0.0734,0.3184,1192.9035,0.170097,-440.233046,-440.223959,-440.223014,-440.267134,34.469,-1842.612407528,-1854.685053179,-1865.946329693,-1707.498424666
gdb_116504,COC1CCCCCO1,2.7568,1.19042,0.91758,1.7255,82.34,-0.2487,0.0819,0.3306,1359.5029,0.206806,-425.429815,-425.420357,-425.419413,-425.464735,35.196,-2114.3482773791,-2128.8544029321,-2141.89529497,-1960.0080462661
gdb_50754,O=CC1COCCC=C1,2.676,1.28637,1.04395,3.3318,78.67,-0.2332,-0.03,0.2032,1195.7371,0.159911,-423.032133,-423.023668,-423.022724,-423.065896,31.377,-1865.484483069,-1877.0595140831,-1887.728422101,-1737.160147587
gdb_9257,CCC(C)OC=NC,3.51889,1.00026,0.82722,2.8373,80.42,-0.2435,0.0303,0.2738,1466.0799,0.18577,-366.271958,-366.261736,-366.260792,-366.307637,35.703,-1907.211321533,-1919.460297213,-1931.31582475,-1769.107885795
gdb_104777,CCC1(CC)CC2CC12,2.18443,1.42781,1.05843,0.2308,91.83,-0.2484,0.0809,0.3293,1295.6825,0.228784,-352.335892,-352.326119,-352.325175,-352.370108,38.183,-2328.419835184,-2344.5066559081,-2358.733539956,-2160.7789233071
gdb_34914,C#CC1C2OC2C2CN12,2.9932,1.68388,1.35714,1.3274,72.87,-0.2321,0.0393,0.2714,955.4904,0.124452,-400.660248,-400.653079,-400.652135,-400.691748,28.56,-1620.5375999371,-1630.260224383,-1639.150144386,-1510.797570999
gdb_115479,CCC1CCC(CC)=C1,3.3357,0.83299,0.71288,0.2428,96.87,-0.224,0.0322,0.2562,1729.6808,0.229108,-352.38785,-352.377567,-352.376623,-352.42353,38.282,-2361.0239478061,-2376.7907389401,-2391.017622988,-2194.3017091051
gdb_103357,CCC1(C)C2OC1C=C2,3.04963,1.40954,1.24737,1.7495,81.7,-0.2314,-0.0005,0.2308,1114.5382,0.181918,-387.043917,-387.035386,-387.034441,-387.076667,34.012,-2009.2122819741,-2022.5236303911,-2034.37790291,-1867.137341775
gdb_75570,CC1=CCOCC2CC12,2.38527,1.64638,1.10075,1.1987,85.77,-0.2222,0.0244,0.2466,1164.1455,0.184201,-387.082803,-387.074505,-387.073561,-387.11559,32.678,-2033.6135969481,-2047.071154962,-2058.92605499,-1891.561874582
gdb_73808,CC1=C(C)C2(C)CC1C2,2.33559,1.65607,1.1611,0.198,92.5,-0.2007,0.0324,0.2331,1184.0505,0.205076,-351.147552,-351.138209,-351.137265,-351.180826,36.549,-2210.5774100381,-2225.1569541441,-2238.197846182,-2055.7163464551
gdb_76100,OC1C(C#C)C1C1CC1,2.42522,1.24076,1.01398,1.042,82.61,-0.2382,0.0382,0.2764,1254.6808,0.157143,-385.821558,-385.812152,-385.811208,-385.85623,35.118,-1870.022628157,-1881.0078007111,-1891.676708729,-1742.5247220281
gdb_123221,CCCCCCNC=O,5.79842,0.41945,0.41181,3.6894,88.82,-0.2487,0.0347,0.2834,2698.604,0.216299,-405.590137,-405.578715,-405.577771,-405.629169,39.354,-2202.6808367821,-2216.8430874031,-2230.476975446,-2044.1833585441
gdb_127723,CN1N=NC(C)=CC1=N,3.30321,1.3956,0.99314,1.8498,82.07,-0.2257,-0.0609,0.1648,1176.8161,0.136499,-414.181969,-414.173584,-414.172639,-414.214883,31.153,-1638.100321829,-1647.947193057,-1657.429481556,-1521.893812646
gdb_4230,COCC(F)(F)F,5.08436,1.56992,1.5493,2.813,40.58,-0.2775,0.0719,0.3493,804.8743,0.085308,-492.008892,-492.001581,-492.000636,-492.041109,24.403,-1095.9080729781,-1101.9848701341,-1108.5034336261,-1018.0448737311
gdb_30966,CNc1c([nH]c(=O)o1)O,2.37669,1.44141,0.93045,5.2784,65.67,-0.1885,0.0378,0.2263,1200.2594,0.112073,-491.115175,-491.106298,-491.105353,-491.148972,31.84,-1484.0525099101,-1491.812913713,-1500.109210202,-1381.619195768
gdb_4034,CCC(C)C(C)=NO,3.60494,1.14669,0.966,0.616,78.27,-0.2384,0.0195,0.2579,1282.6275,0.185737,-366.238059,-366.227792,-366.226848,-366.273282,36.838,-1885.9393939421,-1898.1601317171,-1910.015659254,-1747.5498141001
gdb_30690,CCN(C)c1cc[nH]c1,3.0235,1.19049,0.9416,1.2242,86.37,-0.1608,0.0543,0.2151,1309.6043,0.183244,-383.291945,-383.282419,-383.281475,-383.326429,35.721,-2003.976974387,-2016.6633238401,-2028.518223868,-1862.6299446281
gdb_71785,CC12CN3C4CN1C4C23,3.03171,1.98951,1.77933,0.2713,77.78,-0.1965,0.0612,0.2576,873.7105,0.161582,-381.963558,-381.957039,-381.956095,-381.99391,27.949,-1798.253796318,-1811.0499598461,-1821.718867864,-1667.6848611431
gdb_76998,CC1C(C=CC1=O)C#N,2.88045,1.28243,0.98772,2.6372,75.51,-0.2594,-0.0692,0.1903,1170.8743,0.124517,-400.800895,-400.79263,-400.791686,-400.834277,30.206,-1708.7948582601,-1717.8297328421,-1726.719652845,-1600.2358012601
gdb_106162,COC12C3CC1CC2C3,2.65122,1.52636,1.50328,0.9883,81.54,-0.2261,0.0815,0.3076,1044.6609,0.183699,-387.041649,-387.033729,-387.032785,-387.073816,31.619,-2007.7890915621,-2021.4838479781,-2033.338748006,-1865.348313616
gdb_25785,c1c(nc(o1)C(=N)N)O,4.29227,1.11828,0.88765,2.4129,68.41,-0.2283,-0.0429,0.1854,1211.3053,0.102396,-470.043947,-470.036062,-470.035117,-470.076562,29.659,-1427.427980277,-1434.922320264,-1442.625620748,-1330.886348136
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_119674,OCCC12NC3C1NC23,3.81811,1.01917,0.92568,2.5765,75.73,-0.2242,0.0628,0.2869,1298.0719,0.159847,-419.079554,-419.07132,-419.070376,-419.113006,31.24,-1734.366477519,-1746.085835603,-1756.754743621,-1605.486796572
gdb_54212,CC1(CC=CC1)C(N)=O,2.75106,1.30294,1.19639,3.2738,79.16,-0.2377,0.027,0.2646,1143.7794,0.170705,-403.200958,-403.191531,-403.190587,-403.235823,35.16,-1959.1527514991,-1971.0126715991,-1982.274575622,-1824.7823668021
gdb_9438,CC1(CNC1=O)C#C,2.84296,1.78128,1.6635,3.5279,68.16,-0.2434,0.022,0.2654,875.4331,0.117317,-362.651403,-362.643203,-362.642258,-362.683802,29.913,-1518.83533378,-1527.0218161941,-1535.318740192,-1418.786553838
gdb_56096,CC(=O)CCC(=O)C#C,4.24593,0.7026,0.61801,1.3026,76.98,-0.251,-0.0588,0.1921,1740.3773,0.130765,-421.830812,-421.820391,-421.819446,-421.868852,35.287,-1739.4963635941,-1748.066881516,-1757.5491700151,-1627.226845877
gdb_82981,OC1C2CC3COC1C23,2.53257,1.99258,1.61562,2.5772,72.93,-0.2426,0.0694,0.312,913.1483,0.162429,-423.005116,-422.998312,-422.997368,-423.036145,28.327,-1848.5310724161,-1861.1483958791,-1871.817303897,-1718.491127328
gdb_67631,CC12C3CC4C(N14)C23O,2.40663,1.95319,1.61531,2.5524,74.44,-0.2182,0.0732,0.2914,932.1245,0.148129,-401.892353,-401.884888,-401.883943,-401.923739,30.212,-1765.8429564681,-1777.1569437381,-1787.232228242,-1642.6604297321
gdb_9065,CC(OCC#N)C=O,5.68997,0.90861,0.81192,3.3728,63.13,-0.2713,-0.0447,0.2266,1318.6587,0.115432,-399.80286,-399.793854,-399.79291,-399.837684,29.935,-1477.2001116301,-1484.880194281,-1493.177745788,-1378.417017341
gdb_126741,CCN1C=NC(=N)N=N1,4.75433,1.09565,0.95699,5.855,77.99,-0.2444,-0.0702,0.1742,1224.826,0.124938,-430.219115,-430.21092,-430.209976,-430.253091,29.48,-1512.805599799,-1521.882517484,-1530.772437487,-1403.642879141
gdb_122069,CCCCC(CC)C#C,3.03846,0.66636,0.57423,0.5596,95.83,-0.2586,0.0543,0.3129,2061.4776,0.226121,-352.340984,-352.329294,-352.32835,-352.378497,42.097,-2331.615111012,-2346.4989969831,-2360.725881031,-2166.043096308
gdb_65433,CC1(OC1CC#N)C=O,4.51477,0.79767,0.75186,2.7997,71.45,-0.2718,-0.0527,0.2191,1469.5065,0.120956,-437.890271,-437.880785,-437.879841,-437.925714,32.631,-1628.2032498811,-1636.4713084651,-1645.361228468,-1520.6814652581
gdb_84941,CN1C=NCCOC1=O,2.65781,1.66848,1.09219,2.421,71.95,-0.2499,-0.0095,0.2404,1084.6315,0.137664,-455.183681,-455.175485,-455.17454,-455.2169,29.831,-1663.373874313,-1673.339344742,-1682.821633241,-1547.462921869
gdb_29197,CC1=COC(=N)C=C1O,3.13,1.37811,0.9625,3.1073,78.39,-0.2024,-0.0306,0.1718,1170.5315,0.124826,-437.929481,-437.921445,-437.920501,-437.961904,30.849,-1652.8078777711,-1661.985824405,-1670.875744408,-1543.391015968
gdb_115544,CNC1CCC1(O)C#N,2.42678,1.20094,1.03106,4.1647,77.16,-0.2242,0.0161,0.2403,1260.9067,0.158523,-419.193679,-419.184112,-419.183168,-419.228015,35.154,-1805.980942144,-1816.8638307311,-1827.532738749,-1677.6559791531
gdb_107893,OCC12CC3C1C(O)C23,2.35342,1.8897,1.2261,2.6976,75.42,-0.2418,0.0569,0.2987,1035.3347,0.160257,-422.945406,-422.937733,-422.936789,-422.97733,30.971,-1811.0625100261,-1823.134528168,-1833.803436186,-1681.584185493
gdb_22012,Cc1cc(=NO)cno1,3.92988,1.12594,0.87997,1.9033,78.53,-0.2113,-0.0495,0.1618,1250.8962,0.111612,-453.886281,-453.878103,-453.877159,-453.919059,30.337,-1477.0953176271,-1485.2949777301,-1493.5919017281,-1374.2785954861
gdb_3483,OC12C3C4C1N4C23,6.23996,2.97099,2.80694,1.1364,51.95,-0.2125,0.0603,0.2728,522.0026,0.090068,-323.235679,-323.230604,-323.229659,-323.264078,20.424,-1162.155453126,-1169.636615424,-1176.155178916,-1082.094717361
gdb_92532,CC1C2OCC2CC1O,2.22887,1.79528,1.43029,2.9889,77.2,-0.2356,0.0631,0.2987,1035.4131,0.1838,-424.22198,-424.213572,-424.212628,-424.254547,32.972,-1984.272564278,-1997.660468793,-2009.515368821,-1841.82676626
gdb_97206,CN=C1OCCC1(C)O,2.28056,1.50438,1.13358,2.1299,77.76,-0.253,0.0247,0.2777,1176.1627,0.170049,-440.309552,-440.3,-440.299056,-440.343929,35.194,-1890.620611082,-1902.401465048,-1913.663369071,-1755.687978321
gdb_122256,COCCC1(CO1)C#C,2.81219,0.87471,0.73428,1.0442,78.9,-0.2532,0.022,0.2751,1581.5303,0.155575,-422.954183,-422.944075,-422.943131,-422.990114,35.763,-1816.5701565191,-1827.1141902461,-1837.783098264,-1689.606260549
gdb_5087,Cc1coc(c1C)N,3.24968,1.95672,1.24216,1.5625,71.88,-0.1768,0.0464,0.2232,971.8014,0.141646,-363.901287,-363.892609,-363.891665,-363.934296,31.301,-1675.2971728221,-1684.960811422,-1694.444354939,-1562.260211598
gdb_72813,CC12CCC1C(=O)NC2,2.65079,1.56953,1.24743,3.7819,78.39,-0.234,0.0335,0.2675,1078.6002,0.17284,-403.193807,-403.185602,-403.184658,-403.226411,32.109,-1954.6654346401,-1967.2921707381,-1978.554074761,-1818.8762520941
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_21126,CN=C1N=CNN=N1,5.1099,1.73182,1.3398,3.9262,67.34,-0.2349,-0.069,0.166,871.3489,0.096362,-390.921413,-390.914497,-390.913553,-390.952837,24.815,-1230.185586343,-1237.398802298,-1244.510361795,-1141.919542894
gdb_130942,c1nc([nH]n1)CCC=O,6.62278,0.69564,0.65686,2.2467,71.57,-0.2557,-0.0307,0.225,1613.117,0.12543,-434.103184,-434.094806,-434.093862,-434.138354,28.739,-1600.932963759,-1609.8956748061,-1618.785594809,-1492.879679013
gdb_19896,O=CC1C2C3CC3C12,4.08175,1.76633,1.54427,3.1043,68.4,-0.2203,-0.0248,0.1954,849.837,0.129924,-346.526651,-346.519829,-346.518885,-346.558267,26.283,-1589.1565023561,-1599.0968724251,-1607.987419937,-1482.2390089001
gdb_99046,CC(NC(=O)CO)C#N,3.46263,0.78368,0.72732,3.3358,71.12,-0.2729,-0.005,0.2679,1565.265,0.134165,-455.185714,-455.175634,-455.17469,-455.222368,34.686,-1664.6496001101,-1673.432843583,-1682.915759591,-1550.894141081
gdb_78202,CN1C2C1C(C#N)C2O,3.07782,1.28251,1.06935,3.8266,73.66,-0.2545,0.018,0.2725,1140.5261,0.135207,-417.960551,-417.95195,-417.951006,-417.993725,31.828,-1660.033643906,-1669.7456006991,-1679.228516707,-1544.350477229
gdb_130310,c1c(c(no1)N)C2CC2,2.99448,1.33396,0.97772,3.6047,74.21,-0.2285,0.0076,0.2361,1184.9707,0.137508,-417.989403,-417.981409,-417.980465,-418.022471,30.419,-1678.138533574,-1688.23138833,-1697.714304338,-1562.388850943
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_128435,COC(=N)N1C=NN=N1,4.66042,1.12543,0.92999,4.4599,65.47,-0.2937,-0.0535,0.2402,1189.2303,0.101416,-466.158091,-466.150196,-466.149252,-466.191597,27.356,-1338.179257734,-1345.666695122,-1353.370623115,-1241.836545946
gdb_101700,COC(C)CC1(C)CC1,2.46939,1.00116,0.89671,1.1458,89.55,-0.2458,0.0808,0.3266,1507.1455,0.226241,-389.477941,-389.466825,-389.46588,-389.514887,40.822,-2280.881008362,-2296.1244569901,-2310.350713529,-2114.697172383
gdb_60238,CC(C)OC1COC1=N,3.05574,1.06243,0.82812,1.9558,77.59,-0.2562,0.0151,0.2713,1411.0117,0.169204,-440.278469,-440.2689,-440.267956,-440.313569,34.859,-1871.115748835,-1882.885935148,-1894.1478391711,-1736.636805081
gdb_44486,O=C1NC2C3CC2C1C3,3.74089,1.58893,1.46482,3.8207,74.51,-0.2338,0.0346,0.2683,932.8572,0.152212,-401.981881,-401.975549,-401.974605,-402.012311,26.973,-1822.02258222,-1834.047537187,-1844.1234492,-1698.24015688
gdb_42124,C1COCC#CCOC1,2.34733,1.65897,1.07283,0.1004,78.08,-0.2531,0.0043,0.2574,1128.5675,0.160546,-422.968291,-422.959966,-422.959022,-423.000924,31.798,-1825.4230534911,-1837.085935765,-1847.754843783,-1696.389632839
gdb_45663,O=C1CN=C2CC3C1N23,3.23032,1.82164,1.44039,2.5802,70.44,-0.247,-0.0377,0.2093,889.906,0.114375,-416.750323,-416.743937,-416.742992,-416.781001,25.712,-1528.456301768,-1537.7810855081,-1546.077381997,-1424.577834399
gdb_2260,OC12CC1OC2=O,4.20817,3.10697,2.12182,4.028,46.69,-0.2686,-0.0049,0.2637,592.8122,0.077607,-380.372151,-380.366276,-380.365332,-380.401668,21.781,-1123.387947106,-1129.4779219511,-1135.404116947,-1050.510306864
gdb_95890,CC1CCCC(C=O)=C1,2.89443,1.10396,0.84207,3.5503,88.4,-0.2453,-0.0481,0.1972,1397.2815,0.183297,-387.137417,-387.128575,-387.127631,-387.170977,33.683,-2067.8843734741,-2081.0005665921,-2092.85546662,-1926.3177155651
gdb_99641,CCC(C#N)C1OC1C,2.27835,1.10026,0.86635,2.332,79.74,-0.2799,0.0284,0.3083,1423.6114,0.168898,-403.153731,-403.143567,-403.142623,-403.189647,35.956,-1929.517383956,-1940.9148299231,-1952.176733946,-1795.806511218
gdb_40222,C1CC11COCC11CO1,2.08195,2.04135,1.2539,1.4926,74.49,-0.2541,0.0708,0.3249,1040.7128,0.159543,-422.988572,-422.980644,-422.9797,-423.021387,30.793,-1838.14956352,-1850.061566867,-1860.730474885,-1709.230349506
gdb_79242,CC1C2C3CC1(O)C23C,2.38238,1.61242,1.3831,0.8285,82.42,-0.228,0.0727,0.3007,1081.6854,0.181292,-387.050188,-387.041082,-387.040138,-387.083325,35.239,-2013.1473909131,-2026.0979216551,-2037.952821683,-1871.3152966971
gdb_63735,CC1(O)CC2(CC2)C1=O,2.74124,1.29066,1.172,1.9732,77.5,-0.2279,-0.0255,0.2023,1159.2215,0.156703,-423.024349,-423.014952,-423.014007,-423.05872,34.935,-1860.599953013,-1871.590145639,-1882.258426148,-1732.6571430031
gdb_47410,O=C1NCCC11CCO1,2.70718,1.64057,1.25031,3.3542,71.98,-0.2268,0.0174,0.2442,1039.0524,0.149533,-439.113662,-439.105677,-439.104732,-439.146673,29.886,-1768.040492986,-1779.027548067,-1789.102832571,-1645.621644703
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_95535,OC1CNC=NC1C#N,2.18339,1.72601,1.2504,5.2528,69.56,-0.2415,0.0099,0.2514,1024.102,0.126021,-434.082398,-434.073941,-434.072997,-434.115614,30.766,-1587.889561685,-1596.802699521,-1605.692619524,-1478.610124353
gdb_84491,OC1C=CC2(CO2)C1=O,3.08208,1.47546,1.10503,3.3069,68.37,-0.2455,-0.0459,0.1996,1056.3745,0.111367,-457.752346,-457.744356,-457.743412,-457.785305,29.565,-1553.9250095511,-1562.2432688551,-1570.540192853,-1451.5820567051
gdb_54326,CC(=O)C1(CC1)CC=O,2.36058,1.19714,0.92863,1.9556,76.64,-0.2526,-0.0314,0.2212,1296.9612,0.155694,-423.044268,-423.034437,-423.033493,-423.080516,34.962,-1873.0993047841,-1883.8171585041,-1894.486066522,-1746.3343291671
gdb_100023,CC1(CC1)C(C)(C)OC,2.37695,1.25876,1.16014,1.0803,88.6,-0.2456,0.0795,0.3251,1282.3284,0.225658,-389.473697,-389.462585,-389.461641,-389.510106,41.971,-2278.2178601661,-2293.4638188301,-2307.690702878,-2111.697051854
gdb_109175,CCC1=CCC(C)OC1,3.77755,0.93322,0.82229,1.1412,89.24,-0.233,0.0279,0.2609,1517.8427,0.205705,-388.313216,-388.303576,-388.302632,-388.347797,36.399,-2177.8572082511,-2192.2497546751,-2205.290646713,-2023.5602752591
gdb_77847,CC1N2C(C#N)C2C1=O,2.21537,1.56124,1.4574,3.2695,70.31,-0.2638,-0.051,0.2129,993.0223,0.111685,-416.783412,-416.77532,-416.774376,-416.816199,29.57,-1549.219947069,-1557.4742004551,-1565.771124453,-1446.664896181
gdb_7963,CC1OC(=O)OC1C,3.36395,1.8964,1.39234,5.3549,60.51,-0.2857,0.0438,0.3295,903.328,0.130583,-420.942375,-420.934816,-420.933871,-420.9743,27.798,-1576.6753483461,-1586.1519892641,-1595.0419092671,-1469.439707827
gdb_52524,CC#CC(=O)C1(C)CO1,2.97865,1.03633,0.82255,2.8055,79.8,-0.254,-0.0552,0.1988,1420.2526,0.131956,-421.800275,-421.790147,-421.789203,-421.837266,34.5,-1720.3341212611,-1729.08849932,-1738.571415328,-1607.406346603
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_112224,CCC1OC(=O)C1C#N,2.08269,1.44651,0.94976,4.5189,69.84,-0.297,-0.019,0.278,1226.6989,0.123522,-437.928268,-437.919538,-437.918594,-437.962391,30.831,-1652.0467093541,-1660.789164742,-1669.679084745,-1543.696612851
gdb_90867,CC1CC2C3CC(O1)C23,3.28158,1.49905,1.27613,1.3678,81.1,-0.2358,0.0829,0.3187,1072.2494,0.184809,-387.072448,-387.064929,-387.063985,-387.104041,31.114,-2027.1157412531,-2041.0621287781,-2052.917028806,-1884.3147731411
gdb_83730,OC1C2OCC2NC1=O,2.70884,1.73117,1.27247,4.354,64.52,-0.2559,0.0121,0.2681,977.7949,0.126009,-475.035474,-475.028057,-475.027113,-475.067502,28.342,-1582.6435864451,-1592.209333641,-1601.099253644,-1472.722834915
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_132386,c1c(nc(nc1F)O)N,2.05304,1.83613,0.96955,2.8715,64.25,-0.2373,-0.0077,0.2296,1088.6326,0.090975,-494.117863,-494.110658,-494.109714,-494.149435,27.832,-1377.251105619,-1384.283598982,-1391.39453097,-1286.827686228
gdb_26295,CC(C)c1c[nH]c(=O)o1,3.35027,1.05956,0.97636,4.6207,74.84,-0.211,0.0291,0.2401,1285.5462,0.147307,-439.154191,-439.14521,-439.144266,-439.188158,33.083,-1793.4728052471,-1803.8348613641,-1813.9107733771,-1671.653855568
gdb_89916,OC1CC2(CC12)NC=O,4.39237,0.95719,0.9249,4.3082,73.82,-0.2434,0.0273,0.2706,1291.5116,0.147303,-439.073014,-439.06433,-439.063386,-439.107005,32.376,-1742.5335071541,-1753.0819334441,-1763.157845457,-1620.7296176911
gdb_40873,C1OCC11C2C3OC1C23,4.06101,1.43285,1.31585,2.5702,70.14,-0.2381,0.0716,0.3097,978.82,0.136511,-421.722782,-421.715969,-421.715025,-421.754284,26.921,-1671.7065663241,-1682.5411367181,-1692.024052726,-1555.3343947651
gdb_93302,OC1CNC(=O)C11CC1,2.27003,1.85106,1.1413,4.2745,72.83,-0.2407,0.0298,0.2705,1064.3855,0.148821,-439.116967,-439.108604,-439.10766,-439.149917,31.88,-1770.114410231,-1780.86426691,-1790.940178923,-1647.657283899
gdb_12851,CC12CCC1COC2,2.81165,2.26747,1.75532,1.5041,73.61,-0.2472,0.0835,0.3307,863.195,0.178717,-349.006406,-348.998952,-348.998008,-349.038114,29.188,-1889.5218428231,-1902.61983818,-1913.882369712,-1755.9201566511
gdb_7078,OC(CC=O)CC#N,7.14891,0.87205,0.81697,3.6044,62.79,-0.2671,-0.0377,0.2294,1307.8127,0.116148,-399.817034,-399.808114,-399.80717,-399.851567,30.171,-1486.094424196,-1493.828472621,-1502.126024128,-1387.128724788
gdb_81079,OC1C2CC1(N2)C1CO1,2.78308,1.48894,1.21226,1.3792,71.82,-0.2399,0.0655,0.3054,1061.7112,0.147858,-438.981709,-438.973762,-438.972818,-439.01481,30.432,-1685.2387979091,-1696.2496983321,-1706.325610345,-1562.8764254361
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_24111,c1cc([nH]c1)CC2CC2,4.57657,0.88175,0.83602,1.8567,86.02,-0.1938,0.0483,0.2421,1447.4614,0.173046,-366.037535,-366.029134,-366.02819,-366.071703,32.134,-1993.2792009551,-2005.7835727981,-2017.045476821,-1858.7274661571
gdb_10359,CCC(CO)C(C)O,1.95126,1.59727,1.11169,1.6625,74.65,-0.257,0.068,0.325,1208.7955,0.197829,-387.339092,-387.328508,-387.327564,-387.37449,37.963,-1961.2668293201,-1974.1771994861,-1986.625723028,-1816.353665914
gdb_84930,CC1C=CCNCC1=O,2.17245,1.63048,1.09876,2.6703,81.94,-0.2187,-0.0138,0.2049,1162.6464,0.172407,-403.160657,-403.151876,-403.150932,-403.194461,33.165,-1933.8635112901,-1946.1288022041,-1957.390706227,-1798.8273395441
gdb_115704,CC(C)C1CCC1CO,2.51005,1.00828,0.88458,1.3734,88.66,-0.2598,0.0759,0.3357,1483.9204,0.228143,-389.476994,-389.46637,-389.465426,-389.512553,39.754,-2280.2867573391,-2295.8389403951,-2310.065824443,-2113.2325663771
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_63152,CC1(C)N2CCC2C1=O,2.29677,1.67346,1.33885,1.8578,78.98,-0.2252,-0.0244,0.2007,1070.3601,0.169709,-403.127068,-403.118088,-403.117144,-403.16089,33.802,-1912.786111489,-1924.9265281121,-1936.188432135,-1777.761234905
gdb_67137,CC12C3CN1C(=O)C23C,2.12637,1.87758,1.49939,4.4023,76.28,-0.2369,0.0058,0.2426,998.6814,0.146772,-401.914953,-401.906545,-401.905601,-401.94773,31.623,-1780.0246598681,-1790.7469061511,-1800.822818164,-1657.714998151
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_113604,COC1CC1C#CC#C,3.00372,0.85932,0.71457,1.7101,94.08,-0.2235,-0.0118,0.2117,1567.3523,0.133133,-384.609307,-384.599799,-384.598855,-384.64414,34.464,-1737.1758353121,-1746.31989646,-1755.802812468,-1623.1499199041
gdb_6651,CC(=O)COCC#N,7.12118,0.82626,0.7511,6.5149,63.74,-0.2608,-0.0256,0.2352,1430.0544,0.115192,-399.808043,-399.798794,-399.797849,-399.843929,30.002,-1480.4524907771,-1487.980088741,-1496.277012739,-1382.335811046
gdb_33521,C#CC1(CN=CO1)C#C,2.18791,1.70427,1.22827,1.3454,74.08,-0.263,-0.0079,0.2551,1030.2793,0.098815,-399.478033,-399.469769,-399.468825,-399.511176,30.597,-1506.538667416,-1513.797064019,-1521.500992012,-1411.200597537
gdb_123279,C#CC#Cc1cnoc1,9.62969,0.66311,0.62039,2.1441,89.76,-0.2393,-0.0517,0.1876,1639.6953,0.076981,-398.289339,-398.281767,-398.280823,-398.322001,27.551,-1388.4741040841,-1394.3896314271,-1400.90756741,-1306.2051641481
gdb_59073,CC(O)C1C(C#N)N1C,2.13275,1.36949,1.05396,3.5598,76.59,-0.2489,0.0088,0.2577,1216.3578,0.157116,-419.185089,-419.175032,-419.174087,-419.220168,36.056,-1800.5906398341,-1811.166049011,-1821.83432952,-1672.73191603
gdb_51510,O=COC1C=CNC1=O,3.52346,1.18239,0.92781,6.0194,65.35,-0.2433,-0.0397,0.2036,1176.1379,0.10054,-473.875327,-473.867354,-473.86641,-473.908691,28.361,-1482.4925225361,-1489.93226924,-1497.636197233,-1386.7810848021
gdb_64421,CC1(O)CCCC2OC12,2.39767,1.62998,1.29312,1.6094,77.38,-0.2597,0.0684,0.3281,1084.1817,0.182803,-424.231143,-424.222504,-424.221559,-424.263756,34.409,-1990.022429245,-2003.2653791811,-2015.1196517,-1847.605496641
gdb_80731,CC1C2CC(CC12)C#C,3.58839,1.02839,1.02642,0.8611,88.51,-0.2552,0.0548,0.31,1291.0634,0.182996,-349.924172,-349.915168,-349.914224,-349.957999,34.536,-2070.747069532,-2083.7622337011,-2095.617133729,-1929.603980198
gdb_56090,CC(=O)OCC#CC=O,7.13353,0.51251,0.481,3.3459,75.32,-0.2746,-0.0695,0.205,2130.2833,0.108457,-457.771013,-457.760831,-457.759887,-457.809205,32.499,-1565.6387200541,-1572.58147963,-1580.878403628,-1466.5795218051
gdb_8319,OCCC1CC(O)C1,6.1326,0.81942,0.78474,1.7811,71.89,-0.2546,0.0751,0.3296,1460.651,0.176201,-386.121337,-386.112214,-386.11127,-386.155561,33.186,-1824.966226939,-1837.016282266,-1848.278813798,-1692.687329739
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_53179,CC#CC1C2OC2C1O,3.13024,1.05896,0.94334,1.5598,77.13,-0.2376,0.0438,0.2814,1307.7073,0.133933,-421.756995,-421.747894,-421.74695,-421.792529,32.364,-1693.1755317411,-1702.574361543,-1712.0572775511,-1579.3334764701
gdb_81585,CC1C2CN1C2C1CN1,3.4413,1.20473,1.04922,2.1579,83.1,-0.2306,0.0776,0.3081,1229.0599,0.184415,-383.155424,-383.147194,-383.14625,-383.188519,32.059,-1918.308818198,-1931.8084193151,-1943.663319343,-1776.090178438
gdb_9991,C#CC(C#C)NC=O,2.55934,1.61244,1.10203,3.3089,67.39,-0.2608,0.011,0.2718,1041.0245,0.092482,-361.40434,-361.395776,-361.394832,-361.438124,29.975,-1364.143697627,-1370.3246612771,-1377.436220774,-1278.334979422
gdb_64311,CC1(O)CCC=CC1=O,2.27835,1.72866,1.26261,3.6238,77.64,-0.2487,-0.059,0.1897,1059.1107,0.15935,-423.072631,-423.064191,-423.063247,-423.105133,33.212,-1890.8973425511,-1902.4880612901,-1913.156969308,-1761.7817182201
gdb_19307,C1CN1CCN2CC2,6.66967,0.87614,0.87081,1.6262,76.5,-0.2296,0.0863,0.3159,1387.945,0.177235,-345.113538,-345.105206,-345.104262,-345.147134,30.554,-1795.873027172,-1808.419442118,-1819.68197365,-1663.095887826
gdb_94040,CC1CCC(CC#C)C1,4.62537,0.7875,0.70799,0.7776,91.54,-0.2568,0.058,0.3149,1650.8061,0.20554,-351.147866,-351.138004,-351.13706,-351.183259,37.1,-2210.7744478641,-2225.0283147991,-2238.069206837,-2057.2430758521
gdb_27298,Cc1cc(=O)c(co1)N,3.30244,1.34338,0.96154,3.4726,77.44,-0.2077,-0.0287,0.179,1178.4127,0.125061,-437.943907,-437.935736,-437.934791,-437.976441,31.136,-1661.8603226051,-1670.953555524,-1679.8428480181,-1552.5131143011
gdb_131727,c1c(n[nH]c1C#N)CO,4.54037,0.93707,0.78599,3.7962,73.0,-0.2615,-0.0426,0.2189,1349.4375,0.102527,-432.893817,-432.885643,-432.884698,-432.927588,28.845,-1469.89590687,-1477.2095242651,-1484.912824749,-1374.3356988051
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_90745,CC1OC2C1CNC2=O,3.29835,1.36503,1.07293,5.0961,71.94,-0.23,0.0158,0.2457,1132.1031,0.149273,-439.113108,-439.105145,-439.1042,-439.145922,30.053,-1767.6928530001,-1778.693713279,-1788.768997783,-1645.150385444
gdb_90572,OC1CC2C(OC=N)C12,2.83901,1.32908,1.08441,3.6671,73.51,-0.2568,0.0104,0.2672,1148.8417,0.147547,-439.043446,-439.034962,-439.034018,-439.077832,31.435,-1723.9793210421,-1734.6532491321,-1744.729161145,-1602.423297634
gdb_132154,CC1=NC(=N)C(F)=CN1,3.18362,1.37048,0.96382,6.7299,74.02,-0.2094,-0.0128,0.1967,1144.2816,0.113119,-458.130879,-458.122821,-458.121877,-458.163805,29.826,-1521.751995612,-1530.026956795,-1538.323880793,-1419.063285307
gdb_51307,C1C=C(C(=O)O1)NC=O,3.29632,1.25178,0.91245,1.1138,67.16,-0.2529,-0.0493,0.2036,1175.8196,0.102188,-473.901479,-473.893952,-473.893008,-473.934043,27.276,-1498.903137904,-1506.622753622,-1514.326681615,-1402.68969297
gdb_102835,OCC(OC=N)C1CO1,1.8785,1.57774,1.13929,3.3075,69.6,-0.2539,0.0274,0.2813,1149.4985,0.146343,-476.179069,-476.169754,-476.168809,-476.213762,33.274,-1672.4081213861,-1682.559961988,-1692.635246492,-1550.788719569
gdb_32917,CCNc1ccc([nH]1)N,4.49466,0.80842,0.72035,0.5708,84.84,-0.1708,0.0604,0.2313,1620.7024,0.172252,-399.353276,-399.343542,-399.342597,-399.388737,35.63,-1893.858557522,-1905.5252048501,-1916.786481364,-1759.501978023
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_13688,CN1CC1CNC=O,3.65008,1.38463,1.1457,2.9906,69.41,-0.2279,0.0276,0.2555,1066.1467,0.153471,-381.109629,-381.10086,-381.099915,-381.143979,30.9,-1657.086861642,-1667.581322158,-1677.657234171,-1537.897802182
gdb_109675,CCC1C(C)C1(C)CC,2.52929,0.94553,0.87599,0.0584,96.79,-0.2492,0.0781,0.3274,1586.279,0.249854,-353.561924,-353.550192,-353.549248,-353.598706,43.25,-2469.914329558,-2486.5489656391,-2501.961841697,-2290.512644003
gdb_107086,OCC12CC(C#C)C1N2,4.56741,0.92181,0.90358,1.377,78.3,-0.2533,0.0379,0.2912,1328.1392,0.14695,-401.866575,-401.857758,-401.856813,-401.900485,33.149,-1749.6670294661,-1760.132624568,-1770.207909072,-1628.0683354461
gdb_67543,OC12C3CC3C1NC2=O,2.51166,1.79932,1.50515,4.883,68.0,-0.2327,0.018,0.2507,927.4258,0.124492,-437.851977,-437.844576,-437.843632,-437.883465,29.479,-1604.1734202351,-1613.7498350841,-1622.639755087,-1494.1698375171
gdb_113045,COC1CC(CC#C)C1,5.58473,0.68591,0.64651,1.4688,85.89,-0.2465,0.0531,0.2996,1756.4996,0.1804,-387.038354,-387.028453,-387.027509,-387.073837,36.277,-2005.7214494071,-2018.1731104941,-2030.028010522,-1865.3614913051
gdb_95779,CC1CCCC(O)C1=O,2.16275,1.60968,0.99592,3.0751,78.39,-0.2552,-0.0236,0.2316,1224.4196,0.183265,-424.27485,-424.265957,-424.265013,-424.308153,34.426,-2017.4489651081,-2030.5325277581,-2042.3874277861,-1875.4650137141
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_78822,CC1C2C3C2C1C3C#N,3.53645,1.29257,1.12159,4.4179,79.53,-0.2698,0.0376,0.3074,1116.834,0.148762,-364.77873,-364.77111,-364.770166,-364.810757,29.852,-1831.2193541241,-1842.4367050081,-1852.512617021,-1708.6950843291
gdb_128153,CNc1c([nH]nn1)C#N,2.42492,1.49293,0.93103,1.1706,74.73,-0.225,-0.0483,0.1767,1175.2779,0.10273,-429.054905,-429.04663,-429.045686,-429.088324,29.053,-1410.104966823,-1417.3545783,-1425.058506293,-1313.963685424
gdb_724,c1ncnnn1,6.76114,6.45723,3.30285,2.5272,40.74,-0.2631,-0.1005,0.1627,369.079,0.051491,-296.296482,-296.292265,-296.291321,-296.323929,14.143,-795.021272532,-799.484744049,-803.632578539,-742.878412177
gdb_129125,N=C1N=CC=NOC1=O,2.49637,1.94237,1.30266,5.5014,65.54,-0.2871,-0.1102,0.1769,917.7979,0.076975,-468.765988,-468.758787,-468.757843,-468.798118,26.016,-1253.34882606,-1259.495276715,-1266.013212698,-1169.873813826
gdb_75662,CC1C(=O)C2NC12C#N,2.8942,1.29742,1.10767,1.0247,72.23,-0.2605,-0.049,0.2114,1103.3377,0.111875,-416.790279,-416.782102,-416.781158,-416.82319,29.989,-1553.529051372,-1561.729966493,-1570.026890491,-1451.0518116
gdb_100443,CC(C[NH3+])C#CC([O-])=O,2.9601,0.88591,0.70545,17.5494,81.18,-0.1736,-0.0485,0.1251,1561.079,0.14634,-438.986505,-438.976248,-438.975304,-439.022627,35.507,-1688.2483310731,-1697.8096857061,-1707.8855977191,-1567.7816632891
gdb_55252,C1CN(CC1=O)C(=O)N,3.64538,1.10173,0.87726,1.65,69.91,-0.2423,-0.0321,0.2101,1262.2098,0.136802,-455.211405,-455.202826,-455.201881,-455.245464,31.392,-1680.770933829,-1690.496068311,-1699.97835681,-1565.387088945
gdb_56580,CC(C#N)C(O)C1CC1,2.87587,0.93606,0.92296,5.5153,79.48,-0.2797,0.0403,0.3199,1399.3627,0.169496,-403.149053,-403.138943,-403.137999,-403.18457,36.389,-1926.581896854,-1938.013228307,-1949.27513233,-1792.620648025
gdb_2395,CC1NC11COC1,5.48104,1.96749,1.76146,1.9956,60.93,-0.242,0.0611,0.3031,763.5419,0.136687,-325.726182,-325.719199,-325.718255,-325.757142,25.476,-1469.265260325,-1479.103346427,-1487.994521448,-1364.069651565
gdb_29484,Cc1c[nH]c2c1ocn2,3.32218,1.67574,1.12162,1.7245,73.93,-0.1983,0.003,0.2013,1022.8865,0.115375,-416.851356,-416.844155,-416.843211,-416.882949,27.417,-1591.8554185651,-1600.6687824701,-1608.965706468,-1488.551121931
gdb_66608,OC12C3C1C1C=CC3C21,4.19164,1.6012,1.47211,1.2196,74.67,-0.2275,0.0166,0.2441,907.4554,0.138066,-384.631536,-384.625231,-384.624287,-384.661683,27.269,-1751.124732873,-1762.278705348,-1771.761621356,-1634.158310291
gdb_32125,Cc1cc(ncn1)NC,3.01601,1.26817,0.90282,3.7184,84.03,-0.2211,-0.0098,0.2113,1286.7775,0.149059,-398.202363,-398.193352,-398.192408,-398.236954,32.026,-1799.501911719,-1809.845142566,-1819.921054579,-1677.970361162
gdb_123285,C#CC#Cc1n[nH]nn1,10.28819,0.69154,0.64799,2.1007,85.45,-0.2537,-0.0624,0.1913,1567.5883,0.066664,-410.514906,-410.507623,-410.506679,-410.547334,25.973,-1220.540145504,-1225.7472151861,-1231.6721551641,-1144.141552263
gdb_78403,CC1C2C1N1CC(=O)C21,3.22682,1.32833,1.19872,2.3305,75.67,-0.233,-0.0313,0.2017,1099.3247,0.147372,-401.890994,-401.883324,-401.88238,-401.923077,30.107,-1764.990171737,-1776.1755196621,-1786.251431675,-1642.245018774
gdb_121544,COCCC#CC1CO1,7.00741,0.45846,0.44373,1.1777,84.26,-0.2503,0.0249,0.2752,2431.4062,0.156641,-422.958753,-422.948431,-422.947487,-422.997231,34.664,-1819.4378726491,-1829.8476194501,-1840.516527468,-1694.072242102
gdb_132328,OC1=CC(F)=NC(=O)O1,1.9747,1.54781,0.86769,1.7253,59.26,-0.2644,-0.0616,0.2029,1164.5331,0.064084,-533.864697,-533.856746,-533.855802,-533.898176,27.476,-1242.929039115,-1247.7163052761,-1253.6412452541,-1167.1774076531
gdb_122207,CCC1(CC1)CCCO,2.47868,0.79008,0.67567,1.2828,89.35,-0.2607,0.0796,0.3403,1789.4844,0.227429,-389.480872,-389.469817,-389.468872,-389.517879,40.455,-2282.720237241,-2298.0019639181,-2312.228220457,-2116.5746793111
gdb_92242,CC1CC2NC3COC123,2.57739,1.7026,1.32145,0.6497,78.29,-0.2112,0.0623,0.2735,1047.1001,0.171955,-403.084664,-403.076826,-403.075882,-403.116814,31.22,-1886.177219853,-1899.034251754,-1910.296155777,-1750.103148221
gdb_70173,CC12CC1NC(=O)C=C2,3.56962,1.31705,1.10428,4.3537,79.08,-0.2339,-0.031,0.2029,1122.5331,0.149115,-401.988543,-401.980614,-401.97967,-402.020711,31.269,-1826.203047178,-1837.2258702721,-1847.301782285,-1703.51123248
gdb_51270,O=COC1=NC2CC2C1,5.24114,0.95202,0.86945,3.9911,71.56,-0.2575,-0.0264,0.2311,1297.9661,0.124744,-437.909845,-437.90221,-437.901266,-437.942681,28.297,-1640.486111047,-1649.91568879,-1658.805608793,-1531.328410461
gdb_59490,CC(C)C1OC1CC#C,2.48828,1.06074,0.81929,1.3043,84.05,-0.2609,0.0459,0.3068,1459.1908,0.179246,-387.045414,-387.035085,-387.034141,-387.081262,37.875,-2010.151662947,-2022.334750182,-2034.18965021,-1870.02074563
gdb_90936,CC1OC2C3NC1C23O,3.06982,1.48425,1.42149,1.7069,70.83,-0.2177,0.067,0.2848,1000.8904,0.148123,-439.02372,-439.016042,-439.015098,-439.055405,30.766,-1711.6010785081,-1722.7807788521,-1732.856690865,-1588.350153291
gdb_128882,c1c(c(n[nH]1)C#N)C#N,2.00128,1.93634,0.98414,7.6039,69.84,-0.2922,-0.0603,0.2319,1064.849,0.06883,-410.63426,-410.627257,-410.626313,-410.666183,25.066,-1295.43585469,-1300.818626892,-1306.74356687,-1218.720369404
gdb_94859,OC1COC2(COC2)C1,3.21575,1.29162,1.15935,3.545,70.87,-0.2409,0.0595,0.3004,1115.6204,0.159344,-460.139735,-460.131407,-460.130463,-460.17315,31.301,-1796.3298537241,-1807.9902259621,-1818.6591339801,-1667.531121438
gdb_106378,OCC12CC(O1)C(O)C2,2.89601,1.35258,1.16844,2.1535,70.25,-0.2476,0.0598,0.3073,1109.343,0.160099,-460.136918,-460.128846,-460.127902,-460.169472,32.01,-1794.5621608711,-1806.3831754131,-1817.0520834311,-1665.223143336
gdb_99253,[NH3+]CC(=O)NCC([O-])=O,4.92864,0.68985,0.61513,9.0776,68.56,-0.2432,0.0004,0.2436,1724.5297,0.135817,-492.326185,-492.316752,-492.315808,-492.362185,33.049,-1616.1205640861,-1625.309178373,-1634.792094381,-1501.698690499
gdb_12239,CCC1CC(=O)C1O,3.09332,1.52617,1.246,2.1799,68.07,-0.2495,-0.0265,0.223,1036.6421,0.151861,-384.948238,-384.939443,-384.938499,-384.981786,31.638,-1716.6876664621,-1727.166439253,-1737.242978775,-1597.3555349501
gdb_7833,CC(C)CC1CC1O,3.85916,1.04877,0.92799,1.3968,78.74,-0.2523,0.0791,0.3314,1342.4796,0.198719,-350.194597,-350.184958,-350.184014,-350.22911,35.843,-2007.270769128,-2020.7747628081,-2033.22328635,-1862.058283929
gdb_2382,CC1OC1C(N)=O,4.43095,1.97361,1.94156,2.5222,53.93,-0.2483,0.0147,0.263,728.9768,0.112699,-361.731511,-361.724219,-361.723275,-361.762752,26.351,-1336.2760229371,-1344.142475761,-1351.847658772,-1244.371682306
gdb_125096,Cc1c([nH]nn1)C2CC2,2.99986,1.28882,0.9768,4.8939,79.64,-0.2286,0.0031,0.2318,1223.5819,0.148703,-398.125841,-398.117264,-398.116319,-398.16091,30.95,-1751.483668021,-1762.099237774,-1772.174522278,-1630.2520667661
gdb_99149,COC(=O)CC1CC1C,4.09711,0.74608,0.68884,1.5511,80.08,-0.264,0.0192,0.2832,1714.7945,0.180603,-424.252092,-424.241741,-424.240797,-424.289021,36.309,-2003.1681152861,-2015.336769814,-2027.191669842,-1863.459511526
gdb_129422,c1(n[nH]nn1)OC(=N)N,5.09238,1.0217,1.01954,2.2767,60.33,-0.2552,-0.0267,0.2285,1153.6178,0.090945,-482.226835,-482.219163,-482.218218,-482.260287,27.384,-1232.712565086,-1239.450756728,-1246.561061207,-1142.713341779
gdb_28432,Cc1ccc(c(n1)O)N,3.14152,1.37692,0.96393,1.5093,81.9,-0.1935,-0.0048,0.1887,1193.3642,0.137481,-418.089192,-418.080807,-418.079863,-418.121986,32.282,-1740.7570291751,-1750.6045279121,-1760.08744392,-1624.835409078
gdb_8629,CC(CO)(C#C)C#N,2.52038,1.74476,1.40694,2.9108,67.11,-0.2799,0.0074,0.2873,946.5517,0.116225,-362.635284,-362.626346,-362.625402,-362.668372,32.14,-1508.7205162091,-1516.443896981,-1524.741448488,-1409.104089968
gdb_124903,CC1(CO1)C1=NON=C1,3.7377,1.27177,1.03343,3.1112,66.7,-0.288,-0.0494,0.2386,1112.607,0.111704,-453.885356,-453.877652,-453.876708,-453.918154,28.208,-1476.514871802,-1485.0119711711,-1493.3088951691,-1373.710699841
gdb_94651,CC1COC1CNC=O,3.48088,0.85131,0.72922,3.6674,77.29,-0.2452,0.0333,0.2785,1560.3993,0.170725,-440.294266,-440.284639,-440.283695,-440.330357,33.911,-1881.0285085081,-1892.7622992991,-1904.024203322,-1747.171426173
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_51905,C1C(CO1)N=COC=O,9.07338,0.54973,0.53939,3.6663,73.38,-0.2546,-0.0336,0.221,1937.088,0.122456,-475.008066,-474.999214,-474.99827,-475.043221,29.862,-1565.444819773,-1574.1100915541,-1583.000011557,-1457.4862888861
gdb_42471,O=C(CCC1CO1)C#N,4.60349,0.68138,0.61848,3.9701,71.14,-0.2813,-0.0876,0.1937,1706.0205,0.121993,-437.88095,-437.871731,-437.870787,-437.916762,31.42,-1622.3542384921,-1630.7898419791,-1639.679761982,-1515.06400469
gdb_71233,CC12CC3C(CN13)OC2,2.73952,1.85179,1.69553,0.3228,77.39,-0.2154,0.0844,0.2998,927.969,0.173203,-403.103666,-403.096607,-403.095663,-403.134487,29.864,-1898.101145871,-1911.4470072831,-1922.708911306,-1761.1931147781
gdb_90328,CC1CC2=CCC3C1C23,2.63199,1.71349,1.67718,0.5909,87.06,-0.2205,0.0023,0.2228,974.9685,0.185304,-349.923195,-349.91593,-349.914986,-349.954341,30.634,-2070.1339932391,-2084.2403955591,-2096.095295587,-1927.3085522761
gdb_99293,CCC(=O)OCC1CN1,4.06442,0.84125,0.76608,2.2456,76.24,-0.2429,0.0104,0.2533,1558.9197,0.170129,-440.297841,-440.288054,-440.28711,-440.333956,34.52,-1883.2718531831,-1894.905242534,-1906.167146557,-1749.429831064
gdb_12812,CC12CC1CCCO2,3.22179,2.01103,1.58,1.1871,74.19,-0.221,0.0826,0.3036,906.0467,0.178511,-349.002182,-348.994665,-348.993721,-349.033442,30.088,-1886.8712448071,-1899.9297070971,-1911.192238629,-1752.988434603
gdb_113243,CCC1CC1(O)CC#C,4.76037,0.77835,0.75105,0.918,85.57,-0.2483,0.0434,0.2917,1599.7219,0.179273,-387.047885,-387.037504,-387.03656,-387.083402,38.578,-2011.7022376861,-2023.8526944531,-2035.707594481,-1871.36361489
gdb_2061,C1CNC=CC1=O,5.08178,2.56864,1.78397,5.2635,61.46,-0.2163,-0.0262,0.19,680.7687,0.116178,-324.614891,-324.608887,-324.607943,-324.644572,22.885,-1399.77177612,-1408.447088045,-1416.152271056,-1307.144545121
gdb_55501,CC(=N)NC(=O)C(=N)N,3.43853,1.01127,0.78535,4.4901,74.07,-0.2502,-0.0467,0.2035,1410.3843,0.135953,-451.385815,-451.376057,-451.375113,-451.421099,34.627,-1629.33966868,-1638.324342542,-1647.80725855,-1514.364332155
gdb_30333,OC1COC2=C1NC=C2,3.04065,1.6315,1.15063,2.9362,72.37,-0.1856,0.0306,0.2161,1028.5783,0.126464,-437.89866,-437.891149,-437.890205,-437.93072,28.968,-1633.4674228821,-1642.974811741,-1651.864731744,-1523.822775312
gdb_68236,CC12CC(C1)C1CC2O1,2.72001,1.82586,1.61055,1.5056,80.65,-0.2354,0.0799,0.3153,960.5972,0.18563,-387.038712,-387.031808,-387.030864,-387.069407,30.118,-2005.946097629,-2020.2784031891,-2032.133303217,-1862.5816264351
gdb_37407,C1C2C1C1CC3OC1C23,3.50694,1.77281,1.66451,1.7187,76.12,-0.2373,0.0828,0.3201,885.6859,0.163682,-385.846905,-385.841032,-385.840088,-385.876738,26.433,-1885.9280987801,-1899.1302606311,-1909.799168649,-1755.3936766001
gdb_4633,C#Cc1coc(=O)o1,6.90787,1.41348,1.17338,4.4622,58.83,-0.246,-0.0445,0.2015,907.5439,0.059703,-417.288087,-417.281752,-417.280807,-417.31871,23.135,-1167.1315994961,-1172.044994966,-1177.376938939,-1099.191827575
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_23543,ON=C1C2CN2C1C=O,2.30009,1.70176,1.17065,1.2506,70.21,-0.2422,-0.0503,0.1919,1036.8844,0.110886,-453.846928,-453.838661,-453.837716,-453.88051,29.778,-1452.40095595,-1460.544767752,-1468.841064241,-1350.088751045
gdb_3603,CN1CC1C1CO1,5.68208,1.78299,1.52371,1.6422,61.59,-0.2285,0.0807,0.3092,824.8743,0.136038,-325.71242,-325.705244,-325.7043,-325.743924,25.856,-1460.629481467,-1470.346458332,-1479.237633353,-1355.775237603
gdb_110110,CCC1C(CC)C1C#C,2.13259,1.16724,0.91489,0.7473,92.35,-0.2373,0.0498,0.2871,1438.2645,0.203532,-351.122438,-351.111739,-351.110795,-351.158354,39.484,-2194.818149012,-2208.5467909141,-2221.587682952,-2041.614964207
gdb_120523,COCC1CC(N1)C#N,5.57949,0.70484,0.66877,5.662,77.89,-0.2487,0.0169,0.2656,1674.412,0.15919,-419.181866,-419.172467,-419.171523,-419.21701,33.192,-1798.5681783271,-1809.5564884261,-1820.225396444,-1670.7502426081
gdb_97681,CCC#CC1(CC1)OC,2.71558,0.83138,0.71896,1.3927,89.85,-0.2285,0.0457,0.2743,1697.5281,0.179761,-387.043554,-387.032968,-387.032024,-387.080935,37.632,-2008.984496207,-2021.0063136291,-2032.861213657,-1869.8155501871
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_67345,CC12C3OC1C3CC2=O,2.79277,1.91241,1.31041,1.6561,71.66,-0.2338,-0.0226,0.2111,956.4116,0.135708,-421.791603,-421.784312,-421.783368,-421.823135,28.947,-1714.8923632131,-1725.426984305,-1734.909900313,-1598.539016924
gdb_112249,OCC1OC(=N)C1C=O,2.01737,1.52678,0.95494,1.6214,67.02,-0.2667,-0.0441,0.2225,1192.744,0.122671,-475.018011,-475.009184,-475.00824,-475.052374,31.237,-1571.6853967781,-1580.366356284,-1589.256276287,-1463.229878763
gdb_109411,CCN1C(=O)C2CC12C,1.92726,1.71146,1.19639,3.9212,80.15,-0.2276,0.0208,0.2483,1152.1381,0.169826,-403.153143,-403.143848,-403.142904,-403.187409,34.448,-1929.148408664,-1941.091159952,-1952.353063975,-1794.402146076
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_113083,COC1CC(OC)C1C,3.12308,0.96196,0.82154,1.9687,83.37,-0.24,0.0765,0.3165,1505.6097,0.203462,-425.397647,-425.387068,-425.386124,-425.43359,37.903,-2094.1625678671,-2107.9652558311,-2121.006147869,-1940.4642784611
gdb_9586,OC1(CC1C#N)C=O,4.33495,1.35327,1.2651,4.3481,62.13,-0.2756,-0.061,0.2146,948.3817,0.09374,-398.60512,-398.597468,-398.596524,-398.637217,27.484,-1353.4591018841,-1360.2117262331,-1367.32328573,-1266.335752324
gdb_84769,CC1N=CNC1(C)C#C,2.28407,1.53612,1.3071,2.3066,81.57,-0.2265,0.0184,0.245,1091.5855,0.158639,-382.051498,-382.042439,-382.041495,-382.084795,34.987,-1853.436937778,-1864.639228446,-1875.308136464,-1724.716016608
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_38686,C1C2NC2C2OC1C=C2,2.70842,2.04343,1.75278,1.4766,73.63,-0.2359,0.0184,0.2542,865.7607,0.151697,-401.921109,-401.914792,-401.913848,-401.951389,27.042,-1783.887605272,-1795.921972874,-1805.997884887,-1660.011053582
gdb_38992,C1C2OC3COCOC123,3.09441,1.78338,1.29683,0.8419,67.23,-0.2277,0.0662,0.2939,956.758,0.137667,-458.906889,-458.900153,-458.899208,-458.937881,27.304,-1650.5595130241,-1661.4417741021,-1670.924062601,-1533.611288203
gdb_68341,CC12CC(N1)C=C2C#N,2.93554,1.52008,1.18376,4.851,80.2,-0.2467,-0.0522,0.1945,1054.0868,0.137332,-380.842952,-380.835317,-380.834373,-380.874925,29.877,-1722.9150657781,-1733.233823774,-1742.716739782,-1606.7342844641
gdb_67751,OC12C=CC34OC(C13)C24,3.26064,2.03551,1.48505,2.2398,67.95,-0.2293,-0.0138,0.2155,848.2133,0.111596,-420.478398,-420.471998,-420.471054,-420.508605,27.254,-1518.6960267821,-1528.012652905,-1536.309576903,-1414.8821928401
gdb_120209,CCCC1C2OC1C=C2,4.5892,0.87431,0.85383,1.7745,82.74,-0.2336,0.0028,0.2364,1465.6043,0.182715,-387.044718,-387.036254,-387.03531,-387.078278,32.782,-2009.714916683,-2023.0683082031,-2034.923208231,-1868.1482587741
gdb_24982,C1Cc2c([nH]c(=O)[nH]2)C1,4.52854,1.22031,0.98117,3.9863,75.59,-0.182,0.0519,0.2338,1165.6388,0.139686,-418.079163,-418.071593,-418.070649,-418.111199,29.07,-1734.463741414,-1744.822659986,-1754.305575994,-1618.066469495
gdb_110365,CCN1C2C1C1CC2C1,4.28162,1.09558,1.05979,1.046,86.93,-0.2125,0.0952,0.3077,1264.3164,0.196256,-367.160346,-367.152555,-367.151611,-367.192579,31.91,-2070.00158884,-2084.6658466611,-2097.113742694,-1920.864662355
gdb_48525,O=CC12C3CC=C1CN23,2.98739,1.54176,1.43009,3.4087,77.37,-0.2263,-0.0516,0.1746,966.4357,0.12395,-400.631274,-400.624112,-400.623168,-400.663014,27.746,-1602.3561541711,-1612.0831711801,-1620.973091183,-1492.7667273931
gdb_42969,O=C1C2NC2C=C1C#C,3.35996,1.39797,1.06498,3.7534,78.21,-0.2398,-0.0699,0.1699,1076.4579,0.100858,-399.510871,-399.503432,-399.502488,-399.542807,28.493,-1527.144807958,-1534.920899486,-1542.624827479,-1431.049334716
gdb_16017,C1CCOC2(C1)CC2,3.66312,1.83793,1.4862,1.2468,74.71,-0.2381,0.0873,0.3254,925.9669,0.179229,-349.006384,-348.999211,-348.998267,-349.037344,29.224,-1889.5080376251,-1902.7823630111,-1914.044894543,-1755.4369747211
gdb_133514,C1CN1C(=O)C(F)(F)F,2.82052,1.33688,1.11152,3.6058,53.05,-0.2736,-0.0294,0.2442,1053.5215,0.084862,-584.237506,-584.229275,-584.22833,-584.271656,28.559,-1283.0651422641,-1289.4538113931,-1296.5641158721,-1194.538055071
gdb_111836,COC1C2COC=NC12,2.5762,1.57927,1.45796,1.663,72.54,-0.2239,0.0259,0.2498,1005.4843,0.148911,-439.063112,-439.054996,-439.054052,-439.096194,29.872,-1736.3199130361,-1747.224764438,-1757.300676451,-1613.945617892
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_96871,CN=C1OC(C)OC1=O,3.20574,1.29061,0.97708,2.3765,70.49,-0.2535,-0.0561,0.1974,1201.0553,0.123078,-475.070953,-475.062244,-475.061299,-475.104919,30.845,-1604.906978256,-1613.6619838241,-1622.551276318,-1496.202339168
gdb_98632,OCC(=O)N1C2CCC12,4.58037,0.93994,0.82614,4.349,74.83,-0.2471,-0.0024,0.2447,1383.9481,0.146952,-439.059246,-439.050663,-439.049719,-439.093248,31.525,-1733.893963242,-1744.505767941,-1754.581679954,-1612.0969763781
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_102372,COC(CO)(C=O)C=O,1.90048,1.40206,1.26363,3.3381,65.44,-0.2406,-0.0447,0.1959,1132.5856,0.130237,-496.082203,-496.071449,-496.070505,-496.119293,35.711,-1623.8947730871,-1632.255075494,-1641.7379915021,-1510.517074476
gdb_102666,C1CC1OC(CO)CO,2.55038,1.13685,0.98594,2.2305,75.09,-0.245,0.073,0.318,1310.0483,0.181661,-461.327452,-461.317855,-461.316911,-461.362126,35.926,-1913.7813407631,-1926.422509568,-1938.277409596,-1772.401680536
gdb_33448,C#CC1(C#N)C2COC12,2.50761,1.62418,1.14331,3.6797,73.16,-0.2559,0.0008,0.2567,1036.8299,0.099526,-399.470287,-399.462441,-399.461497,-399.502658,29.357,-1501.677982702,-1509.1986780671,-1516.90260606,-1405.855475875
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_81924,CC1C2NC2C(=O)C1C,2.3574,1.66777,1.22619,3.3588,78.27,-0.2287,-0.0165,0.2122,1090.4915,0.171633,-403.15798,-403.149399,-403.148455,-403.190911,33.226,-1932.183669697,-1944.5744624111,-1955.836366434,-1796.5996825941
gdb_122623,CC1CCC1CCCO,3.78615,0.6428,0.58547,1.3388,89.61,-0.2611,0.0803,0.3415,1975.6972,0.228252,-389.481944,-389.471234,-389.47029,-389.518458,39.18,-2283.3929268891,-2298.8911441711,-2313.118028219,-2116.9380070221
gdb_10067,CCC(CC#N)OC,3.40235,1.25715,0.98453,3.4663,72.38,-0.2618,0.0309,0.2928,1206.7002,0.163392,-365.075673,-365.065877,-365.064932,-365.110961,33.65,-1784.383337382,-1795.1225264081,-1805.791434426,-1659.405507397
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_84721,CC1=CC(O)C=CC=C1,2.39559,1.54743,1.16123,1.8067,87.21,-0.224,-0.04,0.184,1134.7865,0.160158,-385.908653,-385.900078,-385.899134,-385.941624,33.005,-1924.6755245121,-1936.1821570451,-1946.851065063,-1796.110225574
gdb_122542,COCCC1OC1CO,4.4613,0.57871,0.5598,1.9697,76.91,-0.2576,0.0766,0.3342,2029.0847,0.180077,-461.321309,-461.310705,-461.309761,-461.35866,36.56,-1909.9265529761,-1921.9358202181,-1933.790720246,-1770.2267343421
gdb_52258,O=COCC1OC2CC12,4.39535,0.91477,0.84873,5.5559,69.14,-0.254,0.0117,0.2657,1349.2512,0.134925,-458.931395,-458.92314,-458.922196,-458.965352,29.876,-1665.9372485781,-1675.866323485,-1685.349239493,-1550.849587942
gdb_86804,CC(=O)NC1CC(O)C1,4.90014,0.69867,0.68049,2.7952,78.32,-0.2419,0.0353,0.2772,1699.2822,0.169578,-440.309342,-440.299295,-440.298351,-440.346408,35.787,-1890.4888341921,-1901.959071203,-1913.220975226,-1757.243573132
gdb_131614,OCC(O)C1=NNN=C1,4.21548,0.96094,0.86895,2.5201,66.13,-0.2555,-0.0189,0.2367,1298.0974,0.126204,-471.197012,-471.188703,-471.187758,-471.231033,30.049,-1523.135025448,-1532.140407107,-1541.029699601,-1414.1047091891
gdb_10745,CC(O)(C#C)C1CN1,3.12486,1.67524,1.42423,2.4789,69.91,-0.2405,0.0278,0.2683,946.628,0.139683,-363.795883,-363.786974,-363.78603,-363.828892,32.982,-1609.1552141861,-1618.673898207,-1628.157441724,-1496.118252962
gdb_75824,CC12CN1CC(=O)C2O,2.5305,1.68221,1.22055,1.0728,71.46,-0.2394,-0.039,0.2004,1046.907,0.146826,-439.083407,-439.075027,-439.074083,-439.116125,32.219,-1749.0552081911,-1759.794397217,-1769.87030923,-1626.452499771
gdb_62245,OC(CCNC=O)C#N,3.2955,0.73472,0.64129,5.3705,70.44,-0.2629,0.0064,0.2693,1667.9153,0.134788,-455.174582,-455.164574,-455.16363,-455.211094,34.198,-1657.664169922,-1666.492594043,-1675.975510051,-1543.8196046151
gdb_80994,CC1C2CC1(C)OC2=N,2.61976,1.56974,1.23259,3.4061,80.82,-0.2489,0.0363,0.2852,1098.29,0.171494,-403.155885,-403.14759,-403.146645,-403.188173,32.99,-1930.8690383421,-1943.4392986301,-1954.700575144,-1794.8815629521
gdb_9094,CC(COC=N)C=O,4.65742,0.955,0.82445,1.12,67.93,-0.263,-0.0325,0.2305,1344.3075,0.139434,-401.005747,-400.996353,-400.995408,-401.041345,31.25,-1604.170910199,-1613.384624846,-1622.867540854,-1492.502546104
gdb_85485,CN1CC(=O)CC1C#C,2.09935,1.53645,1.10548,2.2682,77.19,-0.2185,-0.0223,0.1962,1152.9487,0.145921,-401.921914,-401.913005,-401.912061,-401.955851,33.355,-1784.392750017,-1794.800614291,-1804.876526304,-1662.81099874
gdb_118910,CC1(CCO)COC1=N,2.54351,1.05088,0.96248,2.1905,75.81,-0.261,0.0264,0.2874,1333.3138,0.16994,-440.281041,-440.271273,-440.270329,-440.315959,35.477,-1872.7297019831,-1884.375014005,-1895.6369180281,-1738.1365515911
gdb_72748,OC12CCC11CCN1C2,2.53987,1.71152,1.48497,1.8146,78.45,-0.2072,0.0648,0.2721,1002.1212,0.171558,-403.087769,-403.079836,-403.078892,-403.120065,31.792,-1888.125635298,-1900.923053844,-1912.184957867,-1752.14317998
gdb_58555,CN(C)C1(C)COC1=O,2.21502,1.43434,1.36641,3.4318,74.59,-0.2191,0.0098,0.2289,1110.3342,0.169712,-440.291254,-440.281715,-440.280771,-440.325445,35.168,-1879.1384514,-1890.9274629831,-1902.189367006,-1744.089101965
gdb_131649,OCC1=CC(=N)N=NO1,3.73628,1.13046,0.90346,1.2383,72.84,-0.251,-0.0888,0.1622,1213.3777,0.098971,-469.949443,-469.940971,-469.940027,-469.983412,29.995,-1368.125869741,-1375.251861945,-1382.955789938,-1272.433884786
gdb_96547,CC1CCCOCC1C,2.19361,1.42051,1.01196,1.0988,88.38,-0.2414,0.0795,0.321,1310.3997,0.230788,-389.5025,-389.493102,-389.492158,-389.536104,37.178,-2296.292001893,-2312.6135109831,-2326.840395031,-2128.0110308361
gdb_127261,Cn1cc(nn1)C(=N)N,4.52379,1.07063,0.87123,1.6051,75.45,-0.2285,-0.0089,0.2196,1286.9277,0.12606,-430.262828,-430.254316,-430.253372,-430.29651,30.807,-1540.235900716,-1549.113898048,-1558.003818051,-1430.888692412
gdb_37468,C1OC2C3OC3C3C1C23,2.79008,2.19736,1.83445,2.765,68.7,-0.2353,0.058,0.2932,818.4082,0.139249,-421.78585,-421.779944,-421.779,-421.81581,25.332,-1711.282303936,-1722.6860249931,-1732.168941001,-1593.942513499
gdb_22679,ON=C(CC1CO1)C#C,3.05695,1.00721,0.80402,1.3845,76.5,-0.2414,-0.0362,0.2051,1382.4488,0.121098,-437.78034,-437.771023,-437.770079,-437.815556,33.233,-1559.2205580021,-1567.594665607,-1576.48458561,-1451.5563288361
gdb_76347,CC1C(O)C(C)N1C=O,2.36618,1.37542,0.99336,4.8656,77.4,-0.2391,0.0211,0.2602,1235.3915,0.169201,-440.301362,-440.291411,-440.290467,-440.336571,35.806,-1885.4813123721,-1897.011790247,-1908.27369427,-1751.070767099
gdb_90133,CC1OC23CC12C=CC3,3.39335,1.507,1.37606,1.4246,79.47,-0.2225,0.0108,0.2333,1020.1437,0.160002,-385.846234,-385.838752,-385.837808,-385.877642,30.534,-1885.507040241,-1897.699540111,-1908.368448129,-1755.960944736
gdb_111230,OCC1C2CC1C=CC2,3.20831,1.22345,1.12797,1.4869,82.95,-0.2281,0.0249,0.253,1182.5944,0.184724,-387.079426,-387.071387,-387.070443,-387.11188,32.201,-2031.4944990551,-2045.1145819001,-2056.969481928,-1889.233816192
gdb_71653,OC12CC3C4C(C13)N4C2,3.1168,1.91862,1.64968,1.3226,73.15,-0.2316,0.0706,0.3021,871.1696,0.149889,-401.88981,-401.883286,-401.882341,-401.920184,27.923,-1764.2472010811,-1776.15167432,-1786.226958824,-1640.429635237
gdb_35788,N#CC1CCC2CC2N1,3.58369,1.17512,0.98399,4.3791,79.11,-0.2333,0.0286,0.2619,1209.8384,0.162374,-382.072375,-382.06448,-382.063536,-382.104826,30.939,-1866.5374431711,-1878.4701543151,-1889.139062333,-1737.285649387
gdb_80076,OC1C2C=CC3CC3C12,2.46858,1.83103,1.54791,1.4546,79.57,-0.2252,0.0096,0.2347,957.4756,0.16192,-385.868066,-385.86079,-385.859846,-385.899324,30.297,-1899.206816729,-1911.5285834531,-1922.197491471,-1769.5665948741
gdb_86975,CC1CN(CC=C1)C=O,3.18863,1.13957,0.90368,3.8744,83.07,-0.2389,0.0126,0.2515,1315.4783,0.172329,-403.193187,-403.18455,-403.183606,-403.22674,32.596,-1954.2763790601,-1966.6320312701,-1977.893935293,-1819.082702555
gdb_20951,CCOc1cnno1,7.81782,1.16858,1.02975,4.2179,61.95,-0.2426,-0.0227,0.2199,1093.1478,0.105657,-415.833772,-415.826059,-415.825114,-415.866566,26.66,-1347.9934984941,-1355.595770029,-1363.299698022,-1254.313934902
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_102727,CNC(CC1CO1)C#N,2.65169,1.08528,0.84962,4.2748,76.03,-0.2384,0.0285,0.2668,1368.5154,0.158634,-419.180735,-419.171136,-419.170192,-419.215925,34.116,-1797.8584656481,-1808.721273947,-1819.390181965,-1670.0693953431
gdb_88775,CC1NC1C1CN=CO1,3.41377,1.2317,1.07726,2.8719,75.65,-0.2436,0.0283,0.2719,1175.5711,0.160905,-419.193243,-419.18486,-419.183916,-419.227042,30.932,-1805.70734822,-1817.3332074631,-1828.002115481,-1677.045412896
gdb_78964,OC1C2C3C4C(N24)C13O,2.51709,2.16859,1.59498,0.7673,65.67,-0.2339,0.0641,0.298,860.4452,0.124601,-437.784436,-437.777438,-437.776494,-437.815457,28.351,-1561.7908348661,-1571.6201358421,-1580.510055845,-1451.494205445
gdb_77634,CC1C2(O)COC12C#C,2.16235,1.45452,1.30326,2.6988,77.55,-0.2206,0.0161,0.2367,1096.665,0.132542,-421.743009,-421.733782,-421.732837,-421.776636,34.311,-1684.399190867,-1693.718954535,-1703.201243034,-1569.360475933
gdb_20094,C1CC1C12CC1CC2,4.2292,1.52886,1.38139,0.2516,79.15,-0.2292,0.0909,0.3202,990.7829,0.178335,-311.82693,-311.819518,-311.818574,-311.85869,29.436,-1913.574890302,-1926.6998685461,-1937.962400078,-1780.2618582701
gdb_97244,CN=C1C(=O)COCO1,2.58295,1.5072,0.99215,3.2001,70.04,-0.2556,-0.0709,0.1847,1158.318,0.123462,-475.029831,-475.021244,-475.0203,-475.064452,29.959,-1579.1025531581,-1587.934114824,-1596.824034827,-1470.8089324651
gdb_8221,CC(=O)NC1CCC1,5.28844,1.01943,0.99465,3.4405,74.23,-0.2409,0.0357,0.2767,1261.7317,0.165282,-365.093279,-365.084393,-365.083449,-365.129199,31.344,-1795.431260836,-1806.741483052,-1817.411018579,-1670.8500165391
gdb_99516,CC(C)(O)C(CO)C#C,1.80411,1.54464,1.03431,2.9571,80.29,-0.2465,0.0435,0.29,1249.0999,0.178606,-424.193824,-424.183039,-424.182095,-424.228893,40.721,-1966.6044208741,-1978.500736496,-1990.355636524,-1825.7286503741
gdb_32960,c1cc([nH]c1CCO)N,4.33529,0.78204,0.69807,1.7588,80.42,-0.1794,0.0526,0.232,1608.5523,0.160176,-419.234333,-419.224708,-419.223764,-419.26957,34.89,-1831.49169303,-1842.3381860951,-1853.007094113,-1703.732115648
gdb_64780,OC1(CC#N)CCOC1,3.54986,1.08005,1.00976,3.0906,71.4,-0.2582,0.018,0.2763,1211.772,0.147512,-439.102439,-439.093563,-439.092619,-439.136984,32.358,-1760.997959479,-1771.425904041,-1781.501816054,-1639.541710002
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_43521,N=C1OC(=O)CC1C#C,2.44502,1.49284,1.08684,2.1578,68.91,-0.2798,-0.0202,0.2596,1086.3732,0.100342,-436.702956,-436.695063,-436.694119,-436.736183,29.038,-1511.00402146,-1518.494596393,-1526.198524386,-1415.462638665
gdb_75499,CC1=CCCC2CC1C2,2.44803,1.6293,1.19649,0.262,90.93,-0.2199,0.0288,0.2487,1153.7706,0.208747,-351.161501,-351.153345,-351.1524,-351.193665,33.402,-2219.330533079,-2234.6549303681,-2247.695194897,-2063.7729345061
gdb_127568,CN1N=CC(=O)NC1=N,3.28515,1.45954,1.01697,1.6422,73.76,-0.2387,-0.0599,0.1789,1098.5733,0.114496,-450.161843,-450.154,-450.153056,-450.194391,29.086,-1489.137842846,-1497.547090955,-1505.844014953,-1385.816603469
gdb_928,c1cncoc1=O,6.0484,2.89053,1.95584,2.3383,50.57,-0.2693,-0.0727,0.1966,583.7262,0.06869,-359.369049,-359.363934,-359.36299,-359.398,18.589,-1109.5130956071,-1115.191424548,-1120.524623539,-1042.91368291
gdb_14004,N#CC1NC11CCC1,4.10874,1.49714,1.28748,4.9864,70.1,-0.269,0.0141,0.2831,964.6215,0.131533,-342.760379,-342.753066,-342.752122,-342.792196,27.314,-1574.947816069,-1584.57945171,-1593.469999222,-1467.796261756
gdb_105071,CC1NC1C1(CO)CN1,2.78269,1.1276,1.0059,4.0091,78.41,-0.2406,0.0614,0.302,1288.4763,0.182902,-420.347865,-420.338504,-420.33756,-420.382583,35.444,-1902.3914249041,-1915.1806858331,-1927.035585861,-1760.935208579
gdb_57816,CC(C)C#CCOC=O,3.66202,0.57964,0.54706,4.3664,82.91,-0.265,0.0023,0.2673,2061.5653,0.15606,-423.024029,-423.013307,-423.012363,-423.062702,36.211,-1860.3991501331,-1870.5578933341,-1881.226801352,-1735.1558838411
gdb_43221,O=C1C2COC3CN2C13,2.96819,1.87568,1.66346,2.809,67.63,-0.2387,-0.0305,0.2082,857.0719,0.126605,-437.838134,-437.831906,-437.830962,-437.868552,25.703,-1595.4868131481,-1605.799296054,-1614.689216057,-1484.8117958001
gdb_75171,CC1=CCC(CC#C)C1,4.25941,0.86539,0.80251,0.9465,90.71,-0.2282,0.0321,0.2603,1499.6143,0.181615,-349.94653,-349.937104,-349.93616,-349.980965,35.635,-2084.776915754,-2097.5272711251,-2109.382171153,-1944.0153518921
gdb_104495,OCC1(C=O)C2CCC12,2.83567,1.33911,1.08875,3.5571,76.82,-0.2535,-0.0287,0.2248,1153.4745,0.159373,-423.002151,-422.993749,-422.992805,-423.035145,32.16,-1846.6705082311,-1858.285072312,-1868.95398033,-1717.863618328
gdb_62127,OC(COC=N)C1CN1,2.35091,1.04992,0.80735,3.298,74.14,-0.2467,0.0163,0.2629,1436.9534,0.158017,-456.297129,-456.287204,-456.286259,-456.333609,34.622,-1734.220895431,-1744.878508287,-1755.546788796,-1606.9852880641
gdb_72917,OC12COC1C1CN1C2,2.75849,1.782,1.40441,1.0255,69.85,-0.235,0.0537,0.2887,956.8932,0.148827,-439.034346,-439.026975,-439.026031,-439.066233,29.433,-1718.2689891421,-1729.641334749,-1739.717246762,-1595.1448207431
gdb_30960,CNc1c([nH]c(=O)o1)N,2.46146,1.3998,0.94065,4.9771,69.21,-0.1945,0.0423,0.2369,1213.9147,0.125193,-471.244872,-471.236004,-471.23506,-471.278543,32.336,-1553.167606188,-1561.822210316,-1570.712130319,-1443.917661779
gdb_59729,CC(O)C1CC=CCO1,3.14653,1.15889,1.00272,2.0646,80.04,-0.2451,0.0216,0.2666,1271.4675,0.182736,-424.236832,-424.227839,-424.226895,-424.270356,34.596,-1993.5923279461,-2006.6131396961,-2018.468039724,-1851.7470560411
gdb_35272,C#CC1CN1CC1CO1,3.44777,0.90019,0.79823,1.8894,78.87,-0.2373,0.0277,0.265,1439.5491,0.145655,-401.849967,-401.841003,-401.840059,-401.884543,32.865,-1739.245359994,-1749.6187112731,-1759.694623286,-1618.064586968
gdb_120199,CCOC1C2OC1C2O,3.91823,0.91237,0.82866,2.652,73.16,-0.2359,0.059,0.2949,1444.3245,0.156964,-460.072319,-460.06327,-460.062326,-460.10682,33.241,-1754.0257069801,-1765.233645229,-1775.902553247,-1625.908449468
gdb_40802,C1NC1C1CCN=CO1,4.06986,1.06788,0.89478,3.169,76.57,-0.2435,0.0293,0.2728,1297.1848,0.161831,-419.191818,-419.183829,-419.182885,-419.224897,30.193,-1804.8131478951,-1816.6862456841,-1827.355153702,-1675.699406091
gdb_44002,O=C1CC23CC2(CC3)N1,3.57671,1.41683,1.32558,3.2859,75.25,-0.2319,0.0259,0.2579,1013.9599,0.149988,-401.955612,-401.948486,-401.947541,-401.986945,29.257,-1805.538548299,-1817.06526112,-1827.140545624,-1682.3227635861
gdb_76736,CC1C(C)C2(O)CC12C,1.96511,1.71063,1.12258,1.0105,85.71,-0.2359,0.0749,0.3108,1212.5452,0.203514,-388.273191,-388.262926,-388.261981,-388.307388,39.169,-2152.741160526,-2166.7415138251,-2179.781778354,-1998.2032640781
gdb_77859,CC1C2C(C#C)C2C1C,2.03775,1.48469,1.43517,0.856,88.24,-0.2405,0.0476,0.288,1118.0905,0.181355,-349.894654,-349.885402,-349.884458,-349.927923,36.01,-2052.22425887,-2065.0838008071,-2076.938700835,-1910.7310195141
gdb_123565,C1C2CC3=C(ON=C3)C12,3.9295,1.56555,1.22747,3.7579,74.12,-0.2317,-0.0051,0.2266,982.3567,0.127718,-400.732742,-400.726476,-400.725532,-400.763282,25.584,-1666.028237383,-1676.3175024561,-1685.207422459,-1555.6857998051
gdb_54804,NC(=O)C1C2CC2C1=O,2.49658,1.66436,1.12929,1.4328,69.37,-0.2425,-0.0245,0.218,1052.9421,0.124345,-437.910841,-437.902761,-437.901817,-437.94397,30.385,-1641.111110011,-1650.261446249,-1659.151366252,-1532.137269562
gdb_117547,CCOC(C#N)C(C)N,2.07255,1.13332,0.77437,4.4209,80.55,-0.252,0.0299,0.2819,1520.9989,0.180208,-420.410237,-420.399128,-420.398184,-420.447082,38.912,-1941.530416252,-1953.222791449,-1965.077691477,-1801.4089115701
gdb_77763,CC1C2C(=O)C1C21CN1,2.80759,1.51797,1.14507,3.6824,77.29,-0.2429,0.0088,0.2517,1098.2026,0.147416,-401.881589,-401.873653,-401.872709,-401.913777,31.089,-1759.0884495921,-1770.106880123,-1780.182792136,-1636.409185074
gdb_24045,C#CCN=c1occo1,4.12838,1.04446,0.94026,3.5702,69.92,-0.2253,0.0097,0.235,1223.5562,0.099673,-436.649749,-436.641729,-436.640785,-436.68353,29.001,-1477.616150097,-1485.027031387,-1492.73095938,-1382.422407288
gdb_124959,Cc1c(c(no1)N)C=O,2.4004,1.66176,0.98868,2.181,71.84,-0.2337,-0.0538,0.1799,1125.7477,0.112048,-453.970373,-453.961863,-453.960918,-454.003716,30.828,-1529.8638044551,-1537.85513157,-1546.151428059,-1427.401624899
gdb_31149,CNc1c(c[nH]c1O)O,2.00352,1.77188,0.99337,1.3311,71.46,-0.1713,0.0674,0.2387,1164.029,0.135887,-455.155167,-455.145725,-455.144781,-455.189115,34.654,-1645.481082687,-1654.664676902,-1664.14759291,-1530.027584304
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_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_129993,C(=O)Oc1nc(on1)N,7.29292,0.87314,0.78801,5.6656,59.22,-0.2596,-0.026,0.2336,1319.5386,0.077384,-505.964632,-505.956895,-505.955951,-505.997519,27.213,-1241.323871093,-1247.133349415,-1253.651285398,-1158.0678595
gdb_131757,c1c(c(no1)CO)C#N,2.04347,1.75262,0.99386,2.691,66.15,-0.2865,-0.0531,0.2334,1101.0067,0.089765,-452.743378,-452.735528,-452.734584,-452.776771,27.652,-1387.7650189141,-1394.393396481,-1401.504328469,-1298.70517658
gdb_31852,COc1ccc(nc1)O,4.93745,1.02793,0.85544,1.6619,76.33,-0.2105,-0.0208,0.1897,1292.9706,0.125853,-437.945148,-437.937386,-437.936441,-437.97757,29.498,-1662.6390612741,-1671.988945374,-1680.878237868,-1553.2215719621
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_67451,CC12C3CC1COC2C3,2.15666,1.86556,1.79946,1.6649,80.96,-0.2354,0.0805,0.3159,971.385,0.184369,-387.079213,-387.071555,-387.070611,-387.111001,31.005,-2031.360839638,-2045.2200034121,-2057.07490344,-1888.6822357811
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_37306,O1C2C1C1C=CC3C2N13,2.96158,2.25199,1.87692,0.4655,70.13,-0.2167,0.0049,0.2216,789.5115,0.12725,-400.694206,-400.688445,-400.687501,-400.723995,24.708,-1641.8465505591,-1652.452707677,-1661.34262768,-1531.032853722
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_133651,CC(O)C(=O)C(F)(F)F,2.57501,1.24399,1.03441,1.2649,51.67,-0.2848,-0.0676,0.2172,1126.8002,0.094469,-605.336844,-605.32763,-605.326685,-605.371928,32.103,-1357.3289498871,-1363.989330413,-1371.692630897,-1262.7545584611
gdb_94495,CN1CCC1C#CC#N,4.18267,0.72408,0.64456,5.6298,89.56,-0.24,-0.046,0.1941,1689.0307,0.135746,-380.832393,-380.823446,-380.822502,-380.866797,31.914,-1716.2891982471,-1725.7846644351,-1735.267580443,-1601.6338913121
gdb_57380,CC(C)(C)C12CN(C1)C2,2.6894,1.2669,1.26682,1.975,88.14,-0.222,0.0626,0.2847,1198.8024,0.216875,-368.345105,-368.335646,-368.334701,-368.378905,37.367,-2185.5969042571,-2200.9915825541,-2214.624843088,-2024.0723226031
gdb_76990,CC1C(C=O)N2CC12C,2.98166,1.31706,1.08437,2.2076,78.75,-0.2399,-0.0301,0.2098,1176.7806,0.168828,-403.118099,-403.108778,-403.107834,-403.152113,34.495,-1907.157983268,-1919.084419322,-1930.346323345,-1772.253588412
gdb_65841,CC1(COC(=O)C1)C#C,3.41305,1.10572,1.08659,3.8807,73.97,-0.265,0.0071,0.272,1171.8441,0.134804,-421.84285,-421.834272,-421.833327,-421.875939,32.434,-1747.0503169361,-1756.777333945,-1766.259622444,-1631.67400216
gdb_121033,CCCC1CCC(=O)O1,3.02635,0.9277,0.79789,4.2191,78.9,-0.262,0.0171,0.2791,1520.3416,0.182877,-424.290486,-424.281205,-424.280261,-424.325441,33.933,-2027.2606958321,-2040.1007849901,-2051.955685018,-1886.3133893061
gdb_113374,CCC1(CC1OC)OC,2.29803,1.09862,0.91482,0.9495,83.3,-0.2381,0.0903,0.3283,1444.3046,0.202324,-425.39202,-425.381042,-425.380098,-425.428195,39.346,-2090.6315747241,-2104.183886597,-2117.224778635,-1937.0788674061
gdb_11618,CC(C)CCN1CC1,5.01886,0.86081,0.77736,1.0773,83.15,-0.2294,0.0848,0.3142,1547.5889,0.210794,-330.304269,-330.294564,-330.293619,-330.33928,35.471,-2063.819997681,-2078.171128511,-2091.212020549,-1912.182447831
gdb_5472,Cc1cc[nH]c1C=O,3.2821,1.93667,1.22723,2.768,73.27,-0.2253,-0.0403,0.185,939.6066,0.11985,-362.727879,-362.720343,-362.719399,-362.760822,26.991,-1566.824712064,-1575.4278604541,-1583.725411961,-1467.117297018
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_96951,CN=C1OC2C3NC2C13,5.35626,1.18091,1.09278,0.9031,75.94,-0.2389,0.015,0.2539,1125.0732,0.137712,-417.943642,-417.93643,-417.935486,-417.975725,27.737,-1649.4230942251,-1660.006661019,-1669.489577027,-1533.055315229
gdb_46837,N=C1OCC2NC1C=C2,2.85446,1.85457,1.511,2.953,73.63,-0.2311,-0.0074,0.2237,912.4649,0.139931,-418.006984,-418.000222,-417.999278,-418.038088,27.29,-1689.170769303,-1700.036715147,-1709.519631155,-1572.188658996
gdb_12242,CCC1NC(=O)C1O,3.45428,1.49528,1.17605,2.7776,65.29,-0.2491,0.0213,0.2705,1040.4283,0.141133,-401.019741,-401.010987,-401.010043,-401.053378,30.987,-1612.952271145,-1622.567591552,-1632.051135069,-1500.053361901
gdb_100392,CCC(C)(OC=O)C=O,1.79672,1.3545,0.94776,2.6975,74.05,-0.2697,-0.0503,0.2194,1310.1957,0.15458,-460.198318,-460.187819,-460.186875,-460.234202,36.533,-1833.091213471,-1843.38926367,-1854.058171688,-1705.841800906
gdb_40468,C1CC1C12CN3C1CC23,3.66996,1.29734,1.18349,1.9996,83.13,-0.2269,0.0876,0.3145,1123.1942,0.172102,-365.898341,-365.890895,-365.889951,-365.930535,30.001,-1905.9337132091,-1919.0373561471,-1930.29926017,-1770.1432756451
gdb_117811,CCC(C)(CCO)C=O,2.44491,0.94719,0.84528,2.5339,81.88,-0.2504,-0.0269,0.2235,1514.5668,0.202243,-425.435703,-425.424258,-425.423314,-425.472744,40.691,-2118.0430503711,-2131.3023155411,-2144.343207579,-1965.033765847
gdb_16226,CC1=CCOC12CC2,2.79058,2.39771,1.46493,1.6048,75.24,-0.2059,0.0237,0.2296,896.7257,0.15324,-347.799717,-347.791996,-347.791052,-347.831665,29.441,-1760.165255036,-1771.318600002,-1781.395139524,-1640.085132796
gdb_127549,CN1N=CC(=N)N=C1O,3.25651,1.48858,1.02821,4.1695,74.52,-0.2228,-0.0388,0.184,1093.9704,0.114361,-450.147207,-450.139195,-450.138251,-450.180623,29.038,-1479.953621122,-1488.25682021,-1496.553744208,-1377.177059557
gdb_93578,CC1CNC(=N1)C1CO1,4.36794,1.00091,0.9198,2.1612,77.87,-0.2108,0.0204,0.2311,1325.2403,0.159922,-419.200312,-419.191559,-419.190615,-419.234266,32.14,-1810.143209341,-1821.536890254,-1832.205798272,-1681.578537912
gdb_86386,CC1CC(O)C2(O)CC12,2.50527,1.43439,1.09344,1.6278,77.85,-0.2468,0.0704,0.3172,1182.9033,0.182282,-424.225434,-424.216374,-424.215429,-424.258498,35.782,-1986.4399803641,-1999.418749011,-2011.27302153,-1844.306054319
gdb_2489,CC12CC3C1N3C2,4.94846,2.93586,2.5287,1.9165,63.35,-0.2318,0.0822,0.314,613.1706,0.137994,-288.576502,-288.570677,-288.569733,-288.605607,23.462,-1512.015565968,-1522.580935001,-1531.472110022,-1405.9119516851
gdb_7816,CC1CCCC(C)=C1,2.95079,1.68811,1.15628,0.2749,85.24,-0.2256,0.033,0.2586,1120.5178,0.201406,-313.106019,-313.097542,-313.096597,-313.138461,32.956,-2088.363129689,-2102.596916336,-2115.044812369,-1942.1070970231
gdb_132462,OC1=CC=C(F)C(=N)N1,3.17874,1.36414,0.95451,4.4715,71.16,-0.189,-0.0206,0.1684,1114.3236,0.101979,-478.014374,-478.006952,-478.006008,-478.046125,28.991,-1460.914998062,-1468.7005022251,-1476.404430218,-1364.226528815
gdb_96754,CN=C(C#C)OCC=O,3.31388,0.80674,0.65404,3.4598,76.87,-0.2607,-0.0356,0.2251,1630.246,0.11934,-437.851084,-437.840845,-437.839901,-437.888205,34.226,-1603.6130546981,-1611.408599005,-1620.298519008,-1497.144230177
gdb_31310,COc1c(ocn1)C#N,2.53846,1.50858,0.95194,4.8199,70.17,-0.2426,-0.0488,0.1937,1141.3136,0.090082,-452.777453,-452.769647,-452.768702,-452.810515,27.098,-1409.1473880891,-1415.803376052,-1422.913680531,-1319.8798402761
gdb_61941,CC(CC#N)OCC#C,2.15838,0.98354,0.71877,4.4428,78.98,-0.2653,0.0231,0.2884,1552.7554,0.144045,-401.918535,-401.908209,-401.907265,-401.955237,35.931,-1782.272397106,-1791.791081127,-1801.86699314,-1662.4257082141
gdb_42971,O=C1C2OC2C=C1C#C,3.3857,1.40496,1.06786,3.136,73.71,-0.2527,-0.0844,0.1683,1056.1158,0.088075,-419.389233,-419.381875,-419.38093,-419.42116,27.764,-1463.086806711,-1470.025173724,-1477.135478203,-1373.723250021
gdb_13001,CC12OC1CN=C2N,2.74095,2.65785,1.58299,2.2454,65.58,-0.2288,0.0201,0.2488,824.5563,0.131353,-379.923505,-379.916209,-379.915264,-379.954504,28.319,-1540.63499644,-1550.276672225,-1559.166592228,-1432.714116093
gdb_112501,OCC1NC(C#C)C1=O,2.50336,1.14337,0.93704,2.3945,72.54,-0.2467,-0.04,0.2067,1267.4067,0.122315,-437.828553,-437.819514,-437.81857,-437.86331,32.635,-1589.474649419,-1598.023204526,-1606.913124529,-1481.522393622
gdb_109975,CCC1C(CN1C)C#N,2.22907,1.1725,0.86077,3.7187,84.86,-0.233,0.0255,0.2585,1407.8659,0.182052,-383.270219,-383.260426,-383.259481,-383.305216,35.549,-1990.343713853,-2002.8625184031,-2014.716790922,-1849.318596211
gdb_101079,OCC(O)C1(CO1)C#C,2.32288,1.33824,0.9399,2.245,70.49,-0.2586,0.0077,0.2664,1228.9285,0.13327,-458.893272,-458.88403,-458.883085,-458.927286,34.554,-1642.0147229711,-1651.324446495,-1660.806734994,-1526.962830348
gdb_76371,CC(=O)C1(O)C(O)C1O,2.11875,1.50528,1.30799,3.3128,66.57,-0.2355,-0.0374,0.1981,1072.5964,0.131936,-496.091707,-496.082196,-496.081252,-496.125589,35.515,-1629.8586186231,-1638.998914717,-1648.4818307251,-1514.46787114
gdb_133818,C1N2C3C4C5OC1(C35)C24,3.33847,2.42563,2.02591,1.179,70.06,-0.2326,0.0385,0.2711,736.3952,0.12678,-400.58001,-400.574775,-400.57383,-400.609175,23.674,-1570.187532795,-1581.123759647,-1590.013052141,-1458.982270342
gdb_95495,CC1CCC=CC(C)=C1,2.03928,1.5039,0.91885,0.4095,96.19,-0.2073,-0.0131,0.1942,1358.5945,0.20671,-351.182393,-351.173116,-351.172172,-351.216248,36.081,-2232.440451107,-2247.0614108071,-2260.102302845,-2077.9439702531
gdb_125948,CC1CCC2=C1NN=N2,2.93286,1.59681,1.08821,4.7619,77.55,-0.2352,0.0028,0.2379,1099.1005,0.151052,-398.140596,-398.133086,-398.132142,-398.172639,29.023,-1760.7425633161,-1772.0276851721,-1782.103597185,-1637.6121198271
gdb_39055,C1C2OC=NC3CC3C12,2.56068,2.04128,1.38366,1.923,75.62,-0.2325,0.0037,0.2363,951.0222,0.150022,-401.914078,-401.907067,-401.906123,-401.945168,28.712,-1779.475589493,-1791.074465849,-1801.150377862,-1656.107320093
gdb_73396,OC12CCN3C1C=CC23,2.72048,2.11349,1.55719,2.1524,74.78,-0.2166,0.0095,0.226,894.6658,0.149679,-401.900231,-401.893368,-401.892424,-401.930898,28.929,-1770.78647237,-1782.478220058,-1792.554132071,-1647.152766663
gdb_28192,c1c[nH]c2c1cc([nH]2)O,5.19291,1.25722,1.01285,2.0646,73.81,-0.162,0.0591,0.2211,1093.3619,0.11488,-416.843583,-416.835904,-416.83496,-416.875282,29.736,-1586.9777911081,-1595.491205711,-1603.788129709,-1483.740010428
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_66027,CC1(COC1C#N)C#N,2.55773,1.29073,1.13438,2.7654,69.94,-0.3019,-0.0298,0.2721,1109.3135,0.111768,-416.806771,-416.798097,-416.797153,-416.840685,30.598,-1563.8779298001,-1571.766972948,-1580.063896946,-1462.030081555
gdb_90171,CC1CC23CC2(CC3)C1,3.24626,1.29955,1.23673,0.4773,88.52,-0.2135,0.0791,0.2927,1168.8006,0.207571,-351.13543,-351.127238,-351.126293,-351.167783,33.68,-2202.97074594,-2218.2725529051,-2231.312817434,-2047.531746568
gdb_82246,OC1C2CC2C2OCC12,2.36487,1.99702,1.41707,2.5245,72.97,-0.2439,0.0556,0.2995,965.5396,0.161561,-422.993923,-422.986574,-422.985629,-423.025674,29.623,-1841.5073641791,-1853.7826952371,-1864.450975746,-1711.9204805891
gdb_52745,CC#CC(CC#C)C#N,3.00436,0.82559,0.66851,4.2139,84.42,-0.2683,0.0114,0.2798,1646.0374,0.120921,-363.565058,-363.554696,-363.553752,-363.602647,35.01,-1697.4808709901,-1705.2004867081,-1714.090406711,-1591.8177680251
gdb_16125,N#CC12CNCC1O2,4.43593,1.68699,1.43893,3.7332,62.06,-0.2462,-0.0042,0.242,854.2536,0.108858,-378.702999,-378.696177,-378.695233,-378.734344,25.014,-1402.6081168,-1410.770126363,-1418.474681865,-1308.275316339
gdb_115566,CC1(OCC1CO)C=O,2.37151,1.13884,1.08244,3.0821,71.86,-0.2412,-0.0289,0.2122,1244.6019,0.156125,-460.145119,-460.135161,-460.134217,-460.180719,35.033,-1799.7083621801,-1810.3458947481,-1821.014802766,-1672.280737059
gdb_65193,CC1(CO1)C1NC1C=O,2.6336,1.18921,1.09046,4.6533,73.23,-0.242,-0.0224,0.2196,1200.6049,0.145539,-439.044984,-439.03597,-439.035026,-439.079311,32.89,-1724.944429884,-1735.285778204,-1745.361690217,-1603.351383445
gdb_129952,NC1=CON=C1C1CO1,3.20146,1.41263,1.04935,3.1915,67.69,-0.214,-0.0115,0.2025,1085.6766,0.113415,-453.903099,-453.895411,-453.894467,-453.935713,28.783,-1487.648763989,-1496.155903502,-1504.4528275,-1384.729130372
gdb_121050,CCOC1CNC(=O)O1,3.42803,0.98096,0.85756,4.275,69.32,-0.2614,0.0556,0.317,1387.9305,0.147907,-476.277207,-476.268252,-476.267307,-476.311973,31.781,-1733.990599628,-1744.3683434701,-1754.4436279741,-1612.417005968
gdb_11796,OCC12CC(C1)OC2,4.08431,1.66071,1.52935,2.8714,67.18,-0.2332,0.0664,0.2996,889.4046,0.155051,-384.909563,-384.902373,-384.901429,-384.940916,28.075,-1692.418755887,-1703.904680623,-1713.981220145,-1571.7092421201
gdb_48468,O=CC1(CNC=N1)C#C,2.23765,1.64846,1.24745,3.1775,73.26,-0.2321,-0.0329,0.1992,1031.764,0.111582,-416.783347,-416.774903,-416.773958,-416.816725,30.781,-1549.179158984,-1557.212529202,-1565.508825691,-1446.9949659151
gdb_50443,C1C=CCN(C1=O)C=O,3.03664,1.45528,0.9957,5.8152,72.24,-0.2406,-0.0306,0.2101,1127.0452,0.124562,-437.941092,-437.932856,-437.931912,-437.975695,29.177,-1660.0938847701,-1669.146329604,-1678.036249607,-1552.044992587
gdb_71599,CC12CCC3C1OC23C,2.12313,1.9271,1.60896,1.8978,81.62,-0.2233,0.0799,0.3032,1004.6813,0.182343,-387.056214,-387.047948,-387.047004,-387.088328,33.198,-2016.9287601471,-2030.4063984491,-2042.261298477,-1874.4547242241
gdb_49087,O=CC12CCC3CC1C23,3.31693,1.49549,1.23846,2.9434,79.48,-0.2449,-0.0198,0.2251,1043.6556,0.161036,-385.888371,-385.881038,-385.880094,-385.920079,29.268,-1911.9483869741,-1924.234385685,-1934.903293703,-1782.5905441691
gdb_42633,O=C1C2C3N2CC13C#C,2.81913,1.7265,1.28263,2.1668,72.84,-0.2367,-0.0196,0.217,957.7702,0.100074,-399.457537,-399.450388,-399.449444,-399.48907,27.818,-1493.677242952,-1501.63531209,-1509.339240083,-1397.328883583
gdb_121914,CCCOC(C)C(C)C,3.15258,0.70257,0.60727,0.8389,93.96,-0.2453,0.0847,0.33,2000.5872,0.248855,-390.704321,-390.692132,-390.691188,-390.742583,43.772,-2422.593875868,-2438.941112827,-2454.353988885,-2243.864879961
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_101934,NC(=O)C(CO)C1CC1,1.93262,1.44486,0.87381,4.8301,75.1,-0.2403,0.0304,0.2706,1319.7282,0.170165,-440.299656,-440.289657,-440.288713,-440.335239,36.649,-1884.4107820181,-1895.911139461,-1907.173043484,-1750.234925111
gdb_29353,c1c(c(c([nH]1)O)C#N)N,2.01289,1.92319,0.98461,4.7651,71.76,-0.1918,0.0116,0.2034,1103.6632,0.102355,-432.917188,-432.908718,-432.907773,-432.950027,31.45,-1484.561419709,-1491.68929444,-1499.392594924,-1388.416373256
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_113687,COC(=O)C1OC1CO,2.79825,1.02976,0.88129,1.1817,66.04,-0.2694,-0.0106,0.2589,1346.5413,0.133652,-496.095204,-496.085542,-496.084598,-496.130897,33.131,-1632.0530175961,-1641.098559831,-1650.5814758391,-1517.7986889121
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_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_1657,CC(O)C(=O)CO,4.84899,1.73711,1.36438,1.731,53.94,-0.2754,-0.0401,0.2353,864.0085,0.122466,-382.804482,-382.796345,-382.795401,-382.83716,28.54,-1393.9943007571,-1402.21906122,-1410.517240236,-1296.35829292
gdb_5962,CC(O)(CCO)C#N,3.42237,1.16268,1.05955,4.1347,64.85,-0.2779,0.017,0.2949,1152.6735,0.139437,-401.004043,-400.994472,-400.993528,-401.038317,33.818,-1603.1016348631,-1612.204280417,-1621.687823934,-1490.602448852
gdb_125000,Cc1c([nH]nc1O)CO,3.12052,1.20039,0.88329,3.1011,71.81,-0.2094,0.029,0.2384,1266.9758,0.135955,-455.166826,-455.15745,-455.156506,-455.201449,33.44,-1652.7972101181,-1662.022219927,-1671.505135935,-1537.7672803101
gdb_29473,c1coc2c1c(c[nH]2)O,3.43517,1.61692,1.09942,0.8777,68.8,-0.1854,0.0303,0.2157,1004.5277,0.102427,-436.709475,-436.701932,-436.700988,-436.741472,28.312,-1515.094752631,-1522.8049557141,-1530.508883707,-1418.781533766
gdb_102953,OCC(CNC=O)C#C,2.14375,1.03259,0.723,5.3104,76.43,-0.2438,0.0347,0.2784,1510.2388,0.145676,-439.070003,-439.059843,-439.058898,-439.106078,35.786,-1740.644077555,-1750.266300561,-1760.341585065,-1620.1479168481
gdb_120804,COCC1OC1CC#N,5.16733,0.63931,0.60793,5.285,74.47,-0.2708,0.0246,0.2953,1808.3414,0.145217,-439.059486,-439.049629,-439.048685,-439.095969,33.483,-1734.0445654021,-1743.856923635,-1753.932835648,-1613.804428367
gdb_6918,CC1(C)CC1NC=O,3.18163,1.51656,1.34613,3.3598,72.55,-0.2434,0.0273,0.2706,1017.1065,0.164133,-365.083544,-365.074498,-365.073554,-365.117161,32.975,-1789.3224607211,-1800.5322814971,-1811.201817024,-1663.2960631971
gdb_49491,O=CC1C2CC1(N2)C#N,2.239,1.69369,1.1776,5.1936,71.42,-0.2583,-0.055,0.2034,1037.2663,0.112854,-416.74622,-416.738565,-416.737621,-416.778907,28.205,-1525.8816323411,-1534.41010716,-1542.707031158,-1423.2638305531
gdb_83083,OC1C2CC=CC1C2=O,2.47159,1.72452,1.5452,2.4613,72.35,-0.228,-0.0188,0.2092,941.1964,0.137405,-421.833989,-421.826751,-421.825807,-421.865312,29.202,-1741.489959687,-1752.0578387561,-1761.540754764,-1625.0054640171
gdb_115616,CC1OC11COC1CO,3.09782,1.03853,0.93024,2.6981,71.78,-0.2542,0.0561,0.3104,1326.3861,0.157264,-460.117983,-460.108722,-460.107778,-460.152435,33.688,-1782.6802779561,-1793.7551842971,-1804.424092315,-1654.532272503
gdb_95150,CC1OCC2OC1C=C2,2.74212,1.79109,1.51017,0.8173,74.77,-0.2279,0.007,0.235,960.3013,0.161136,-423.026372,-423.019092,-423.018148,-423.057641,29.722,-1861.86940372,-1874.188032899,-1884.856940917,-1731.9800607921
gdb_30458,CN=c1cnc(c[nH]1)O,4.91654,1.03533,0.85985,1.0792,82.56,-0.1825,-0.0595,0.123,1294.0873,0.125243,-434.091767,-434.083489,-434.082545,-434.124705,30.845,-1593.768693506,-1602.794155453,-1611.684075456,-1484.314808672
gdb_23416,ON=C1CN=C2OCC12,3.79888,1.25039,0.99347,3.1616,69.65,-0.2536,-0.0146,0.239,1125.3731,0.113212,-453.867795,-453.860422,-453.859477,-453.899829,28.025,-1465.495186253,-1474.1999911011,-1482.49628759,-1362.211597416
gdb_30253,CC1CN2C=CC(O)=C12,2.57653,1.59585,1.05553,3.0047,80.24,-0.1825,0.0492,0.2317,1138.7006,0.148497,-401.945113,-401.936719,-401.935774,-401.978607,31.575,-1798.950331308,-1809.681362717,-1819.756647221,-1677.090593544
gdb_27812,Cc1cc(=O)[nH]c(n1)C,1.94145,1.83111,0.95347,3.0634,79.68,-0.2338,-0.0358,0.1979,1210.1038,0.136727,-418.102758,-418.09425,-418.093306,-418.13604,31.323,-1749.269816269,-1759.040131399,-1768.523047407,-1633.654420564
gdb_30494,CN=C1OC=CC(N)=N1,3.81757,1.22276,0.93177,5.2586,80.42,-0.208,-0.0346,0.1734,1219.7977,0.124616,-434.103187,-434.094636,-434.093692,-434.136588,31.418,-1600.934846286,-1609.788998276,-1618.678918279,-1491.771498119
gdb_92092,OC1CC2OC2CC1O,2.59891,1.57501,1.29732,2.7466,69.67,-0.254,0.0769,0.331,1032.9899,0.161336,-460.159945,-460.152222,-460.151278,-460.191854,31.258,-1809.0118106141,-1821.051825797,-1831.720733815,-1679.268049774
gdb_39350,C1CC2OCC3OC23C1,2.87026,1.7672,1.28911,2.3666,73.72,-0.2448,0.0715,0.3164,1007.4158,0.16161,-423.024632,-423.017402,-423.016458,-423.056382,28.779,-1860.7775380601,-1873.127542689,-1883.796450707,-1731.190026961
gdb_101133,OCC(O)C12CC1CC2,3.41742,1.02248,0.89845,2.0989,78.46,-0.2467,0.0604,0.3071,1355.0165,0.18237,-424.188997,-424.179851,-424.178907,-424.223254,35.007,-1963.575434931,-1976.500237804,-1988.355137832,-1822.190127123
gdb_48971,O=CC12OC3CCC1C23,3.92073,1.37229,1.22105,3.0035,73.1,-0.2375,-0.0328,0.2047,1032.5502,0.136617,-421.806991,-421.799807,-421.798863,-421.838678,27.974,-1724.548471705,-1735.15023626,-1744.633152268,-1608.292389311
gdb_77930,OC1C2C(O)C1(O)C2O,2.37675,1.4468,1.39404,4.189,64.14,-0.2391,0.0628,0.3019,1025.0249,0.134662,-496.032525,-496.023966,-496.023022,-496.064886,33.69,-1592.7213809851,-1602.459065647,-1611.9419816551,-1476.376192313
gdb_18720,CC1COCC2NC12,3.10778,2.16182,1.47412,1.9952,70.67,-0.2399,0.0681,0.308,897.3151,0.167942,-365.043911,-365.036615,-365.035671,-365.075174,28.602,-1764.452396524,-1776.76035805,-1787.429893577,-1636.948842814
gdb_82765,CC1C2OC3C2CCC13,2.72933,1.8274,1.47781,1.7832,80.03,-0.2356,0.0861,0.3217,988.9098,0.186061,-387.086274,-387.079242,-387.078298,-387.117243,29.766,-2035.7916806871,-2050.0436650951,-2061.898565123,-1892.599146959
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_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_17102,O=CN1CC2CC1C2,4.92917,1.57974,1.47671,4.4032,70.08,-0.2318,0.0392,0.271,889.3775,0.144852,-363.870442,-363.863822,-363.862878,-363.9028,25.415,-1655.941657717,-1666.896709839,-1676.380253356,-1542.496188134
gdb_6992,CC1(C)C(O)CC1=O,2.65901,1.93752,1.50571,2.8895,68.13,-0.2343,-0.0177,0.2166,921.6861,0.150828,-384.952142,-384.943141,-384.942197,-384.985367,32.977,-1719.137461598,-1729.4869675351,-1739.563507057,-1599.602644679
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_121354,CCCC1COCC1O,3.21344,0.88563,0.7645,1.6682,82.08,-0.2404,0.0681,0.3085,1585.5298,0.20556,-425.432682,-425.422568,-425.421624,-425.468362,36.705,-2116.1473456821,-2130.2418253311,-2143.2827173691,-1962.2840214091
gdb_32363,c1cc(=O)[nH]cc1CO,4.70408,0.99566,0.82597,5.2003,76.55,-0.2082,-0.0331,0.175,1315.3717,0.126029,-437.95023,-437.942122,-437.941178,-437.983604,29.935,-1665.828062012,-1674.9608279981,-1683.850748001,-1557.0079612681
gdb_125821,Cc1c(con1)NC=O,3.11369,1.27612,0.9103,4.583,69.9,-0.2352,-0.0159,0.2192,1202.2725,0.11274,-453.968477,-453.960302,-453.959358,-454.001755,29.368,-1528.6740473911,-1536.875590021,-1545.172514019,-1426.17107975
gdb_27760,Cc1nc(c2n1CC2)O,2.12398,1.92567,1.02966,3.0463,77.58,-0.1843,0.0415,0.2258,1133.0573,0.137179,-418.01906,-418.010744,-418.009799,-418.052638,30.354,-1696.7485679871,-1706.639364845,-1716.121653344,-1581.318914946
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_87353,CC1CC1(OC=O)C=O,2.09653,1.3112,0.93028,2.3054,71.47,-0.2683,-0.0477,0.2205,1267.0929,0.132267,-458.982357,-458.972898,-458.971953,-459.017136,33.118,-1697.9163622361,-1707.089916307,-1716.572204806,-1583.344513998
gdb_88147,OC1CC11NCCC1=O,2.62897,1.4762,1.1125,2.6688,73.49,-0.2154,-0.0168,0.1986,1116.6581,0.147617,-439.082262,-439.073889,-439.072944,-439.115233,32.085,-1748.3367103861,-1759.080291975,-1769.155576479,-1625.892761743
gdb_86934,CC1C(CN1C)OC=O,3.4312,0.8624,0.74418,3.4067,78.84,-0.2283,0.0059,0.2341,1548.2091,0.168651,-440.286101,-440.276291,-440.275346,-440.321678,34.737,-1875.904897523,-1887.5238541671,-1898.7851306811,-1741.7252755621
gdb_103265,COC1(C)C2CC(=O)C12,2.53866,1.46873,1.20268,3.1738,76.43,-0.2369,-0.0077,0.2292,1113.8239,0.15699,-423.009691,-423.000642,-422.999698,-423.043405,33.775,-1851.401926091,-1862.6104918491,-1873.279399867,-1723.0468426681
gdb_90937,CC1OC2C3OC1C23C,3.09485,1.4793,1.43112,2.2109,74.47,-0.2143,0.07,0.2843,1029.4544,0.158957,-422.986452,-422.978554,-422.97761,-423.018457,31.086,-1836.81924444,-1848.7500730571,-1859.418981075,-1707.3917481361
gdb_68766,CC12CNC(=O)C1(C)O2,2.55206,1.71743,1.20207,4.0429,72.12,-0.2371,0.0157,0.2527,1058.186,0.146726,-439.124984,-439.116149,-439.115205,-439.158087,33.07,-1775.145149884,-1785.598822315,-1795.674734328,-1652.784032429
gdb_96297,CC1OCCOC(=N)O1,2.16639,1.9645,1.20676,3.6709,69.7,-0.2584,0.0375,0.2959,1051.1185,0.148221,-476.231522,-476.223302,-476.222358,-476.264522,31.032,-1705.3228509631,-1716.16181392,-1726.237725933,-1582.641076409
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_4367,c1c(nc(cn1)N)N,3.76073,2.01589,1.31479,2.0057,70.14,-0.1997,-0.0184,0.1813,874.2788,0.110356,-374.965344,-374.95852,-374.957576,-374.995855,26.987,-1406.356855566,-1414.516982602,-1422.221538104,-1311.140522433
gdb_102236,CC(=O)NC(CO)C#N,2.39545,1.02044,0.86931,3.2784,70.77,-0.2645,0.0073,0.2718,1387.5098,0.134124,-455.186737,-455.176522,-455.175578,-455.223709,34.755,-1665.291541817,-1673.990071575,-1683.472987583,-1551.73563065
gdb_85169,CC1CC(=O)C1N1CC1,2.34789,1.53695,1.13504,1.6205,79.44,-0.216,-0.0238,0.1921,1150.7353,0.169796,-403.122319,-403.113338,-403.112394,-403.156386,33.566,-1909.8060712481,-1921.945860362,-1933.207764385,-1774.934934369
gdb_46429,O=C1OCC1NCC#N,3.9567,0.86158,0.75439,5.0095,66.27,-0.2664,-0.0156,0.2508,1421.809,0.112921,-453.956618,-453.948173,-453.947229,-453.990992,29.217,-1521.23241816,-1529.26453336,-1537.561457358,-1419.4172003831
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_114740,CCC1CC2OC2C1O,2.87277,1.26339,1.00792,2.3161,77.1,-0.2512,0.0704,0.3216,1246.6482,0.183252,-424.220229,-424.211543,-424.210598,-424.253793,33.587,-1983.1737960191,-1996.3872530321,-2008.241525551,-1841.353624474
gdb_76703,CC1C(O)C1NCC#N,3.21244,0.84783,0.80334,5.6494,76.88,-0.2302,0.0262,0.2564,1487.3933,0.158281,-419.182718,-419.172778,-419.171834,-419.218349,35.419,-1799.1028159951,-1809.751643725,-1820.420551743,-1671.590477159
gdb_44438,N=C1OC2C3CC1OC23,3.13919,1.85254,1.63927,3.4395,68.45,-0.2377,0.0212,0.259,861.7638,0.127778,-437.885282,-437.879141,-437.878197,-437.915646,25.531,-1625.0726074801,-1635.4396836691,-1644.329603672,-1514.363704646
gdb_115834,OCC1CCC2(CC2)O1,3.02728,1.16966,0.96991,2.6595,78.81,-0.2332,0.0787,0.3119,1284.8386,0.18307,-424.217869,-424.20913,-424.208185,-424.251827,33.755,-1981.6928747791,-1994.8730738151,-2006.727346334,-1840.11994178
gdb_5533,Cc1ccoc1NC,3.14446,1.9142,1.23558,1.4538,72.73,-0.1756,0.0403,0.2159,988.3871,0.142295,-363.887451,-363.879094,-363.87815,-363.92074,29.916,-1666.614958298,-1676.4800272871,-1685.963570804,-1553.753699594
gdb_82814,CC12CN3CC(C1O)C23,2.35365,1.96004,1.49436,2.4084,77.67,-0.2013,0.0691,0.2703,978.4636,0.171928,-403.08728,-403.079416,-403.078471,-403.119038,31.698,-1887.8187833971,-1900.659500064,-1911.920776578,-1751.498728237
gdb_9298,COC=NC(C)C#N,3.53316,1.15886,0.92349,1.8828,69.63,-0.2674,0.0023,0.2697,1247.6632,0.128396,-379.928964,-379.91963,-379.918686,-379.963988,31.102,-1544.060568071,-1552.423380514,-1561.313928026,-1438.665411449
gdb_29277,CC1=COC(=N1)C1CN1,5.52974,0.9811,0.89113,2.3197,77.2,-0.2253,-0.0011,0.2243,1318.3404,0.1373,-418.020799,-418.012705,-418.011761,-418.054002,29.682,-1697.8398061381,-1707.869909994,-1717.352826002,-1582.174837222
gdb_126282,CCC1=CC(=N)NN=C1,3.26693,1.14434,0.90561,2.278,85.09,-0.2078,-0.048,0.1598,1305.544,0.149734,-398.150785,-398.142443,-398.141498,-398.184135,31.449,-1767.136252517,-1777.8992868851,-1787.974571389,-1644.8259632911
gdb_55167,CC(=O)C1CC2CCC12,3.04746,1.20648,1.15695,2.6203,82.05,-0.2358,-0.01,0.2258,1198.8732,0.182115,-387.087533,-387.078588,-387.077644,-387.122335,33.309,-2036.5817145181,-2049.6332742091,-2061.488174237,-1895.794422787
gdb_99348,CNC(=O)OCCC#N,7.48515,0.58146,0.54505,5.6768,71.44,-0.2637,0.0279,0.2915,1935.8547,0.134649,-455.202302,-455.191949,-455.191005,-455.240244,33.842,-1675.058719402,-1683.670652918,-1693.153568926,-1562.111491965
gdb_104377,COC1(C)CCOC1=O,2.17702,1.59552,1.38894,3.227,71.16,-0.248,0.0049,0.2529,1064.7997,0.158433,-460.201915,-460.19279,-460.191846,-460.235578,33.513,-1835.3483633441,-1846.508610909,-1857.177518927,-1706.70525329
gdb_112233,OCC1CC(=O)C1C#N,2.04874,1.41736,0.95067,4.1576,70.28,-0.2678,-0.0451,0.2227,1210.3116,0.122763,-437.896422,-437.887493,-437.886549,-437.930843,31.759,-1632.06305774,-1640.6806388371,-1649.57055884,-1523.8999589191
gdb_26354,CC(O)C1=COC=C1N,2.49415,1.40839,0.96461,1.7885,73.92,-0.2,0.0284,0.2285,1210.1601,0.147686,-439.102238,-439.093198,-439.092253,-439.135866,34.129,-1760.8718301701,-1771.196863256,-1781.27214776,-1638.84015494
gdb_41185,C1OC2C3CC12C=CC3,2.94262,1.76284,1.58559,1.9645,80.7,-0.2256,0.0151,0.2407,935.6663,0.16132,-385.7798,-385.773111,-385.772166,-385.810346,28.685,-1843.8191073351,-1856.5092218421,-1867.177502351,-1713.7320990721
gdb_116611,CCN=C1OCC1C#C,2.66794,1.03142,0.80916,1.747,82.11,-0.2527,0.0192,0.2719,1454.3779,0.145729,-401.90762,-401.89813,-401.897186,-401.943194,33.724,-1775.423136371,-1785.466417916,-1795.542329929,-1654.868617327
gdb_107544,COC12CC1CC2C=O,1.97229,1.79951,1.1738,1.7016,76.0,-0.243,-0.0257,0.2173,1112.9044,0.157146,-422.991323,-422.982249,-422.981305,-423.025581,32.946,-1839.8758407791,-1851.0687188121,-1861.73762683,-1711.8621222521
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_108223,CC1C2(O)CCC12CO,2.05024,1.33876,1.21229,0.7571,79.48,-0.2402,0.0704,0.3106,1204.4935,0.180752,-424.190362,-424.18043,-424.179486,-424.224923,36.995,-1964.4319847161,-1976.863565515,-1988.718465543,-1823.237439644
gdb_94791,CN1CCC2(C1=O)CC2,2.84392,1.4924,1.09003,3.5023,81.36,-0.2333,0.0344,0.2677,1157.1652,0.172332,-403.191768,-403.183054,-403.18211,-403.225195,32.597,-1953.3859437891,-1965.6932778061,-1976.955181829,-1818.11320115
gdb_80318,NC1C2NC(=NC12)C#N,3.74898,1.20915,1.16673,4.1367,73.03,-0.2372,-0.0531,0.1841,1070.9932,0.114689,-412.978901,-412.971127,-412.970183,-413.011175,29.363,-1511.015944131,-1519.46911787,-1527.766041868,-1407.77879096
gdb_57817,CC(O)C#CCCC=O,5.90904,0.4524,0.43993,2.1941,83.26,-0.251,-0.0297,0.2213,2426.774,0.155269,-423.006416,-422.995397,-422.994453,-423.046004,37.072,-1849.3468341161,-1859.3192071441,-1869.988115162,-1724.677738559
gdb_129882,c1c(cn(n1)CCO)N,5.17743,0.77668,0.72142,1.3637,76.15,-0.1934,0.0259,0.2193,1557.9239,0.149036,-435.269207,-435.259974,-435.25903,-435.304171,33.153,-1704.771270552,-1714.974566892,-1725.050478905,-1583.21775718
gdb_123193,CCCCCOCC#N,9.73568,0.40704,0.39647,4.6914,85.65,-0.281,0.0118,0.2927,2705.0136,0.191998,-404.357535,-404.346421,-404.345476,-404.395536,37.703,-2057.0636082781,-2069.6420261831,-2082.089294707,-1911.2901300331
gdb_82269,OC1C2OC2C=C1C#C,3.317,1.39112,1.0846,1.9811,75.68,-0.2397,-0.0449,0.1948,1072.9455,0.111814,-420.573557,-420.565806,-420.564862,-420.60578,29.922,-1578.4091557131,-1586.878017177,-1595.174941175,-1475.860379915
gdb_53765,C(CC#CC(=O)N)C=O,6.46383,0.47183,0.45325,3.8302,78.11,-0.2555,-0.0365,0.219,2270.0783,0.121048,-437.897494,-437.886886,-437.885941,-437.936696,34.368,-1632.735747388,-1640.2997408741,-1649.189033368,-1527.572769096
gdb_97011,CC1=NCC(=NC)N1C,3.15324,1.24801,0.91447,1.4772,85.55,-0.2074,0.0081,0.2155,1309.4733,0.170068,-399.365211,-399.355115,-399.35417,-399.40121,35.07,-1901.347877437,-1912.7873665071,-1924.048643021,-1767.32889778
gdb_88866,CC1NC1C1OCCO1,3.61498,1.06096,0.89913,1.186,76.0,-0.2473,0.0792,0.3266,1342.4869,0.171506,-440.257402,-440.248452,-440.247508,-440.292362,32.286,-1857.8960167321,-1870.054631116,-1881.316535139,-1723.329221718
gdb_30789,Cc1cc([nH]c1CO)N,2.17706,1.3476,0.86934,1.7038,81.9,-0.1762,0.0426,0.2188,1337.5628,0.159776,-419.24103,-419.231284,-419.23034,-419.27574,35.754,-1835.6941208031,-1846.4646852791,-1857.1335932971,-1707.603846178
gdb_107542,CCC12NC1CC2C=O,1.91908,1.61096,1.03692,3.9129,79.82,-0.2235,-0.0178,0.2056,1217.1217,0.169956,-403.118148,-403.108972,-403.108028,-403.152746,33.781,-1907.1887312091,-1919.2061560681,-1930.468060091,-1772.650801609
gdb_52611,CC#CC(C)(O)C(C)C,2.41941,0.97416,0.84601,1.7708,90.79,-0.2471,0.0451,0.2922,1544.8606,0.201175,-388.277792,-388.265823,-388.264878,-388.315663,42.865,-2155.628329435,-2168.5594073981,-2181.599671927,-2003.395901053
gdb_28720,Cc1[nH]c(cn1)OC=O,6.0339,0.83928,0.76179,3.3159,71.05,-0.2273,-0.0145,0.2128,1431.4158,0.11241,-454.004637,-453.996184,-453.99524,-454.038681,29.553,-1551.364772831,-1559.3918679591,-1567.688791957,-1449.342477084
gdb_31112,[NH3+]CC1=C([O-])OC(O)=N1,1.97939,1.20958,0.75376,2.6739,69.03,-0.2473,-0.0672,0.1801,1439.1284,0.109105,-491.128171,-491.117961,-491.117017,-491.164393,34.976,-1492.2076168741,-1499.1315511801,-1507.4284751781,-1391.2960120571
gdb_42741,O=C1C2CN(C2)C1C#C,2.70602,1.68054,1.27135,2.1161,74.71,-0.2237,-0.021,0.2027,996.9753,0.124788,-400.685044,-400.677705,-400.676761,-400.71682,28.872,-1636.097313101,-1645.7132610171,-1654.60318102,-1526.530476647
gdb_130729,C(#N)c1nc(=O)[nH]nn1,3.82398,1.31071,0.97613,3.88,63.1,-0.2945,-0.1434,0.151,1056.8378,0.055236,-463.779651,-463.772855,-463.771911,-463.81149,23.908,-1101.389991602,-1106.012850405,-1111.344794378,-1030.743145855
gdb_124173,CC#Cc1cc(on1)N,7.06913,0.73138,0.66595,3.5854,82.54,-0.2177,-0.0129,0.2048,1638.0466,0.112015,-416.785174,-416.776232,-416.775288,-416.821782,31.449,-1550.325617927,-1558.046488663,-1566.343412661,-1450.168278928
gdb_37394,C1C2C3NC3C3CN2C13,2.83221,2.18093,1.76648,2.1026,77.02,-0.2117,0.0705,0.2821,853.0522,0.164285,-381.987648,-381.981714,-381.98077,-382.017453,26.534,-1813.370488128,-1826.5337444211,-1837.202652439,-1682.45830553
gdb_9736,OC1(CCOC1)C#N,3.92551,1.55976,1.50446,2.2713,61.26,-0.266,0.0111,0.2771,879.7496,0.118971,-399.807709,-399.800004,-399.79906,-399.840419,27.664,-1480.242902771,-1488.7393746311,-1497.036926138,-1380.1332544561
gdb_74004,CC1=C2CC=CC2OC1,2.71767,1.66493,1.10666,1.8465,83.58,-0.2251,0.0173,0.2424,1112.6695,0.160355,-385.901294,-385.893422,-385.892478,-385.933584,30.463,-1920.0576857811,-1932.0054571411,-1942.674365159,-1791.0650532141
gdb_100422,CC(=NCC(=O)N)OC,3.03746,0.86941,0.68456,4.0322,75.55,-0.2312,0.0146,0.2458,1598.9532,0.156611,-456.387995,-456.377201,-456.376257,-456.425854,36.973,-1791.2401282251,-1801.3524357601,-1812.0213437781,-1664.869855769
gdb_40825,C1CC1C2COCOC2,3.77815,1.02256,0.85981,1.9741,78.33,-0.2507,0.0897,0.3404,1371.6247,0.184608,-424.212874,-424.20465,-424.203706,-424.246035,31.839,-1978.5584673241,-1992.0618334951,-2003.9167335231,-1836.4854096521
gdb_23076,ON=C1CC2C(O)C2C1,2.95975,1.25512,1.19446,1.5242,74.13,-0.2392,-0.0019,0.2373,1111.9062,0.147595,-439.037039,-439.028617,-439.027673,-439.070081,32.274,-1719.958870879,-1730.6717045271,-1740.74761654,-1597.559475375
gdb_33396,C#CC(C#N)C1CCO1,2.40264,1.39511,1.06009,3.8345,74.21,-0.2634,0.0103,0.2737,1154.4436,0.122918,-400.698129,-400.689279,-400.688334,-400.732423,31.413,-1644.308268366,-1652.9760501831,-1661.865342677,-1536.321499574
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_12504,CC1=CC=CCOC1,3.54705,1.83249,1.27519,1.0094,79.21,-0.2097,-0.0218,0.1879,974.8652,0.154663,-347.809623,-347.801999,-347.801055,-347.841571,28.877,-1766.38135919,-1777.5955725291,-1787.672112051,-1646.30123695
gdb_14099,CC1NC11COC1C,3.29632,1.58674,1.39681,2.0237,71.73,-0.241,0.0682,0.3092,995.4525,0.164518,-365.023229,-365.014799,-365.013855,-365.056014,31.192,-1751.474255386,-1763.070621706,-1773.740157233,-1624.925770374
gdb_90352,CC1OC2=NCCOC12,2.9885,1.59628,1.23064,2.4071,72.42,-0.2504,0.0128,0.2632,1041.2946,0.148827,-439.072486,-439.064673,-439.063728,-439.104882,29.765,-1742.2021824021,-1753.2971690311,-1763.3724535351,-1619.397416084
gdb_64451,CC1(C(=O)NCCO1)C,2.19452,1.73876,1.26468,3.2138,75.56,-0.2342,0.0297,0.2639,1084.3427,0.171235,-440.33172,-440.322693,-440.321749,-440.365087,34.502,-1904.5312305941,-1916.641526785,-1927.903430808,-1768.9648137431
gdb_15256,COC1C(O)C1C=O,3.30484,1.4381,1.23259,3.7198,63.17,-0.2411,-0.0186,0.2224,1018.6973,0.1278,-420.843974,-420.83528,-420.834336,-420.877499,30.371,-1514.9278352371,-1523.6922534401,-1532.582800952,-1408.696209118
gdb_68037,CC12CC(C)(O1)C2(C)O,2.05744,1.70975,1.40429,1.6446,79.35,-0.2275,0.0684,0.2959,1089.7877,0.178574,-424.182895,-424.172978,-424.172034,-424.216505,38.124,-1959.746375013,-1972.1873684471,-1984.042268475,-1817.955068882
gdb_24500,c1cc2c(nc1)nc[nH]2,3.99534,1.74602,1.21503,5.504,76.72,-0.2369,-0.0331,0.2039,934.0755,0.106531,-395.821361,-395.815504,-395.81456,-395.851398,23.855,-1561.104967529,-1569.873150786,-1577.577078779,-1463.45766453
gdb_96409,CN1CCOCC1C#N,2.58266,1.4371,0.97978,3.6637,76.82,-0.2403,0.0213,0.2616,1194.0279,0.160876,-419.208876,-419.200471,-419.199526,-419.241755,31.822,-1815.517196417,-1827.129250462,-1837.797530971,-1686.277952813
gdb_80782,CC1C2OC1(C#N)C2=O,2.02694,1.85611,1.16933,4.7799,68.71,-0.2819,-0.0438,0.2381,1038.8444,0.099098,-436.634062,-436.626112,-436.625168,-436.666649,29.105,-1467.772416414,-1475.227223334,-1482.931151327,-1371.829427859
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_102654,CCC(CN1CC1)OC,2.6652,0.92055,0.77147,1.7768,87.34,-0.2265,0.0869,0.3134,1609.4737,0.215354,-405.508411,-405.497554,-405.49661,-405.545068,38.828,-2151.3970362481,-2165.913829454,-2179.547717497,-1991.409224135
gdb_31014,Cc1c(nc([nH]1)C)CO,2.9933,1.16512,0.87852,3.8792,80.48,-0.2037,0.0298,0.2336,1340.7254,0.159283,-419.260218,-419.250514,-419.24957,-419.295125,34.772,-1847.734763495,-1858.5316833491,-1869.200591367,-1719.768108143
gdb_87226,CC1(CCC#C)CC1O,4.28701,0.7136,0.68276,1.5585,85.47,-0.2529,0.0594,0.3124,1689.3241,0.179337,-387.043015,-387.032593,-387.031649,-387.078485,38.716,-2008.6462688561,-2020.7709977541,-2032.625897782,-1868.2781531371
gdb_116572,CCN=C1OC2CC12C,3.36385,1.01237,0.89364,2.0939,83.81,-0.2458,0.0255,0.2713,1410.4314,0.16946,-403.125272,-403.115879,-403.114935,-403.160236,34.377,-1911.659105325,-1923.540360731,-1934.802264754,-1777.350844019
gdb_25864,c1c([nH]c(=O)[nH]1)C(=O)N,4.302,1.08804,0.86991,5.8291,67.59,-0.2095,-0.0303,0.1792,1223.1122,0.102796,-470.101514,-470.093479,-470.092535,-470.134383,29.944,-1463.55179088,-1470.9520045171,-1478.65593251,-1367.169546025
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_119182,OCCC1(CO1)C1CO1,3.44158,0.91269,0.79236,2.3886,71.15,-0.2571,0.0749,0.3321,1447.7014,0.157092,-460.103891,-460.094368,-460.093424,-460.139322,33.944,-1773.8374211281,-1784.747920111,-1795.416828129,-1646.3037469861
gdb_65956,OC1(CCC11CN1)C#C,2.25684,1.49947,1.39333,1.9596,78.15,-0.2429,0.0235,0.2664,1059.3566,0.145785,-401.870114,-401.861154,-401.86021,-401.903568,34.289,-1751.8877838171,-1762.2636451321,-1772.339557145,-1630.002945693
gdb_127617,Cn1c2c(cn1)CCC2,3.12506,1.54113,1.06371,2.5825,82.68,-0.2162,0.0288,0.2451,1136.484,0.162815,-382.103173,-382.095186,-382.094242,-382.136334,29.72,-1885.863465353,-1897.738445669,-1908.407353687,-1757.057202959
gdb_121401,CCOC1CCCOC1,4.00174,0.83571,0.73296,0.6555,83.2,-0.2347,0.0876,0.3223,1626.4299,0.206446,-425.432852,-425.423346,-425.422402,-425.468093,35.308,-2116.2540222121,-2130.7300273331,-2143.770919371,-1962.115221488
gdb_1093,CC(C)(CCO)O,4.34045,1.43807,1.39965,0.1324,63.64,-0.2573,0.0644,0.3217,969.783,0.168637,-348.056024,-348.046794,-348.04585,-348.0892,33.548,-1687.82978257,-1698.923514181,-1709.593677217,-1564.020374343
gdb_40405,C1CN1C12CC1C=CC2,3.37562,1.37342,1.23684,0.9595,83.42,-0.2099,0.0221,0.232,1091.8898,0.172155,-365.972117,-365.964455,-365.963511,-366.004123,31.105,-1952.228817193,-1965.196918187,-1976.45882221,-1816.320407937
gdb_124536,Cc1cc(n[nH]1)C(C)C,3.5275,0.95179,0.90054,2.3968,86.27,-0.228,0.0294,0.2574,1441.8585,0.182639,-383.314366,-383.304441,-383.303497,-383.350231,35.877,-2018.046353676,-2030.482327038,-2042.337227066,-1877.5659138461
gdb_53434,CC#CC1CCOC1C,3.36987,0.91668,0.77872,1.6666,87.66,-0.2414,0.0564,0.2979,1532.9874,0.181623,-387.080436,-387.070306,-387.069362,-387.11796,35.635,-2032.1282831451,-2044.4362446711,-2056.291144699,-1893.0490709121
gdb_28911,c1cnc(c(c1N)N)O,2.39313,1.85013,1.04728,2.0141,76.54,-0.1972,0.0102,0.2074,1077.6743,0.127705,-434.140682,-434.132813,-434.131869,-434.172525,31.237,-1624.463296241,-1633.745409369,-1642.635329372,-1514.322289052
gdb_117795,COC(C)(CCO)C#N,2.1455,1.05643,0.96382,2.6022,75.82,-0.2676,0.0204,0.288,1379.4352,0.167527,-440.283133,-440.272131,-440.271187,-440.31939,38.468,-1874.0424508111,-1884.913416727,-1896.17532075,-1740.2895349701
gdb_40293,C1NC11CCOCOC1,2.64412,1.55278,1.19011,2.5271,74.82,-0.2493,0.0693,0.3186,1093.1099,0.173225,-440.250228,-440.242122,-440.241178,-440.283269,31.211,-1853.394267166,-1866.082499146,-1877.344403169,-1717.623282381
gdb_82110,OC1C2OC2C1C1CN1,3.03296,1.2935,1.05815,2.6296,71.3,-0.2394,0.0646,0.304,1152.4614,0.148081,-439.004286,-438.996287,-438.995343,-439.037412,30.497,-1699.4060686021,-1710.384338557,-1720.46025057,-1577.0593838541
gdb_98450,CC1(COC1)C(=O)OC,2.94296,1.11489,1.07414,2.7113,71.77,-0.2499,0.0064,0.2563,1242.1752,0.157276,-460.173446,-460.16361,-460.162666,-460.2096,33.917,-1817.4838096231,-1828.197898289,-1838.866806307,-1690.4038244881
gdb_47996,O=CC#CC1CC1C#N,3.15006,0.82836,0.68916,5.1077,80.01,-0.2711,-0.0705,0.2006,1541.2672,0.099486,-399.524588,-399.515735,-399.514791,-399.55974,30.092,-1535.7523489111,-1542.6411427131,-1550.345070706,-1441.674944613
gdb_42672,O=C1C2C3CC2(C#N)C13,2.6329,1.71039,1.20158,4.9075,71.34,-0.265,-0.0185,0.2465,988.0974,0.101642,-399.502714,-399.495896,-399.494952,-399.534169,26.239,-1522.0262170451,-1530.1919916621,-1537.895919655,-1425.6289119741
gdb_48412,O=CC1(CC2CC2)CO1,2.60339,1.21941,0.9528,2.0434,76.36,-0.2566,-0.0366,0.22,1276.8967,0.157364,-422.999669,-422.99067,-422.989726,-423.034038,33.037,-1845.1130308931,-1856.3529721011,-1867.021880119,-1717.1689658651
gdb_29364,Cc1coc(c1C)C=O,3.23624,1.22337,0.89763,4.8339,81.32,-0.2364,-0.0509,0.1855,1264.7039,0.134628,-421.882161,-421.873167,-421.872222,-421.916133,31.917,-1771.7183232351,-1781.1842965001,-1790.6665849991,-1656.896098906
gdb_37627,C1C2C3C4C3C1CCC24,2.66908,2.12151,1.92779,0.0988,82.73,-0.244,0.0902,0.3342,874.6644,0.188274,-349.95473,-349.948676,-349.947731,-349.984598,27.488,-2089.922489554,-2104.7888052731,-2116.643077792,-1946.2950920891
gdb_7420,C(C(=O)N)(C(=O)N)N,2.92049,1.76789,1.30164,5.2841,58.31,-0.2369,-0.0036,0.2334,933.9895,0.119692,-433.17706,-433.168564,-433.16762,-433.210046,31.244,-1414.463016828,-1422.461874051,-1430.759425558,-1313.910347159
gdb_15229,CCC1C(C)C1C#C,2.26291,1.81664,1.28011,0.8017,81.32,-0.2373,0.0502,0.2875,1071.435,0.175032,-311.833893,-311.824488,-311.823544,-311.867752,34.666,-1917.944235469,-1929.818588276,-1941.081119808,-1785.948344828
gdb_2937,COC1CCC=C1,6.25773,1.8434,1.52188,1.0223,66.37,-0.2424,0.0214,0.2639,834.7936,0.14899,-309.719198,-309.712068,-309.711124,-309.750626,25.897,-1613.486908813,-1624.121931345,-1633.606102371,-1502.207600298
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_10104,CCC(OC=O)C#N,2.17257,1.67019,0.99262,4.3462,63.61,-0.2994,-0.0205,0.2789,1131.8078,0.116592,-399.832384,-399.823545,-399.822601,-399.866983,29.591,-1495.7266873461,-1503.511564,-1511.8091155071,-1396.802403532
gdb_131359,C#Cc1c([nH]nc1O)O,2.11801,1.86566,0.99192,1.7457,69.47,-0.2151,0.0177,0.2329,1085.1239,0.089015,-452.737297,-452.729108,-452.728164,-452.769777,30.808,-1383.949136685,-1390.364788701,-1397.475720689,-1294.316378634
gdb_67590,OC12C3CC4C(C13)C24O,2.29978,2.20162,1.53337,0.5913,70.3,-0.2122,0.0629,0.2751,905.0786,0.136264,-421.768806,-421.761608,-421.760664,-421.79982,29.867,-1700.5870405401,-1711.1800199691,-1720.662935977,-1583.908644589
gdb_94676,CC1CCC2(C)CC12C,2.31981,1.55843,1.1421,0.1904,92.4,-0.2461,0.0822,0.3283,1227.096,0.229128,-352.379561,-352.369912,-352.368967,-352.412911,38.516,-2355.8225257051,-2371.9871575451,-2386.213414084,-2187.6381910341
gdb_48944,O=CC12CC3OC(C1)C23,3.81863,1.41675,1.23075,2.0162,72.45,-0.2467,-0.0331,0.2136,1008.0911,0.136257,-421.784496,-421.777448,-421.776504,-421.816115,27.728,-1710.43265675,-1721.1197625291,-1730.602678537,-1594.133903744
gdb_124116,CC#Cc1c(cno1)N,3.50316,0.98969,0.77617,4.3833,84.76,-0.2054,-0.0278,0.1777,1422.5146,0.112302,-416.778625,-416.769751,-416.768807,-416.813886,31.118,-1546.216061486,-1553.9796028341,-1562.276526832,-1445.2134678641
gdb_97312,CN=CN1CCOC1=O,3.66657,1.08174,0.85188,5.8497,74.99,-0.2444,-0.003,0.2414,1338.3908,0.136272,-455.186475,-455.177693,-455.176749,-455.220881,30.425,-1665.127134459,-1674.724884614,-1684.207800622,-1549.961035198
gdb_9131,CC(C#N)C#CCO,4.02424,0.87571,0.76015,2.6605,70.4,-0.2741,0.0078,0.282,1448.8099,0.11709,-362.638491,-362.629234,-362.62829,-362.674095,31.131,-1510.732937572,-1518.256142973,-1526.55369448,-1412.695323975
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_25338,N=C1NC=NC(C=O)=C1,3.16937,1.31078,0.92728,5.4439,76.0,-0.2326,-0.0851,0.1476,1163.4024,0.103044,-432.916303,-432.908986,-432.908042,-432.948398,27.223,-1484.006074244,-1491.857466852,-1499.561394845,-1387.394161095
gdb_94092,CC1CCC(CC=O)=C1,4.38604,0.79455,0.72272,2.5988,87.12,-0.2351,-0.0262,0.209,1606.4074,0.181604,-387.123367,-387.113839,-387.112895,-387.159099,34.461,-2059.067872024,-2071.7535939681,-2083.608493996,-1918.8641636631
gdb_7850,CC1CC1NC(N)=O,3.84442,1.33674,1.19533,3.3467,68.6,-0.2401,0.0551,0.2952,1070.0176,0.154078,-381.150973,-381.142214,-381.14127,-381.184553,32.271,-1683.0305937381,-1693.5313293441,-1703.607868866,-1563.358352348
gdb_128921,c1nncn1CCC#N,6.90267,0.74047,0.70611,1.9889,70.74,-0.2637,-0.0079,0.2558,1498.7902,0.114553,-413.011392,-413.003409,-413.002464,-413.045461,27.737,-1531.40433905,-1539.726363408,-1548.022659897,-1429.293564534
gdb_44190,O=C1NC2C(NC12)C#N,5.63414,1.03214,0.94888,1.7512,67.25,-0.2508,-0.0079,0.2429,1159.1647,0.102363,-432.85772,-432.850289,-432.849345,-432.889991,27.541,-1447.244714497,-1455.024571079,-1462.728499072,-1350.743242932
gdb_104849,CCC1(CC)OCC1C,1.8042,1.36938,1.16698,1.6504,88.04,-0.2371,0.0727,0.3098,1317.0023,0.227361,-389.49021,-389.479497,-389.478552,-389.525785,39.929,-2288.579916283,-2304.0762510381,-2318.302507577,-2121.535765465
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_119561,CC1CC2CC12CCO,2.80172,0.99588,0.8539,1.1688,85.86,-0.2443,0.0802,0.3245,1459.5839,0.205104,-388.262504,-388.252664,-388.25172,-388.297414,37.021,-2146.034971843,-2160.3020164671,-2173.342908505,-1991.9444893121
gdb_5567,CCc1c([nH]cn1)C,3.07784,1.81047,1.23261,3.5129,74.96,-0.2067,0.0371,0.2437,1017.6612,0.154896,-344.040825,-344.032461,-344.031517,-344.074173,30.224,-1750.587585169,-1761.3368143391,-1771.413353861,-1631.025785363
gdb_117671,CCCC(C)(C)C1CC1,2.77573,0.87388,0.80493,0.0867,96.04,-0.2691,0.0811,0.3501,1649.1963,0.250234,-353.555418,-353.544107,-353.543162,-353.59206,42.599,-2465.831756004,-2482.7305733741,-2498.142821923,-2286.3422191891
gdb_113898,CCC1OC1CC(N)=O,4.01271,0.76686,0.73954,3.5729,76.58,-0.24,0.0311,0.2712,1609.6589,0.169606,-440.309039,-440.299009,-440.298065,-440.345413,36.008,-1890.2986989651,-1901.7796036291,-1913.041507652,-1756.6192016771
gdb_60852,CN(C=O)C1(C)CC1O,2.1862,1.34494,1.11559,3.7799,76.26,-0.2428,0.0196,0.2624,1204.0765,0.168243,-440.288438,-440.278197,-440.277253,-440.323567,37.057,-1877.371386056,-1888.719886321,-1899.981790344,-1742.910640063
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_99934,CCC(C)(C)C#CC#N,3.47013,0.70899,0.68038,5.5208,94.57,-0.2792,-0.0328,0.2464,1732.6243,0.168643,-366.016564,-366.005958,-366.005014,-366.052339,38.16,-1980.1197097161,-1991.2404242141,-2002.502328237,-1846.5763818811
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_41730,C1OC2CC3OCC2C13,3.30713,1.69796,1.69559,0.6919,72.42,-0.2417,0.0847,0.3264,894.3053,0.163995,-423.035986,-423.029815,-423.028871,-423.066202,26.47,-1867.902275246,-1880.9168119061,-1891.585719924,-1737.352165341
gdb_115641,CCC1CCC11COC1,2.61171,1.1568,0.94447,1.959,85.32,-0.2405,0.0693,0.3098,1363.7059,0.205753,-388.262524,-388.253142,-388.252197,-388.297369,34.999,-2146.047522023,-2160.6019657691,-2173.642230298,-1991.9162514071
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_26061,CC(C#C)C1=CNC=C1,3.23768,1.16371,0.91767,1.9008,83.57,-0.204,0.046,0.25,1273.8122,0.147688,-364.816659,-364.807827,-364.806883,-364.850584,33.507,-1855.0201429851,-1865.4769529611,-1875.552864974,-1733.6868852721
gdb_87577,CC1OC11C2CN2C1C,2.62595,1.40255,1.19096,2.4895,78.8,-0.2305,0.0761,0.3066,1149.4668,0.169408,-403.086946,-403.078103,-403.077159,-403.120192,33.703,-1887.6091953911,-1899.835580747,-1911.09748477,-1752.222873623
gdb_110081,COC1C(C=O)C1C#C,2.02778,1.34611,1.01471,3.9775,76.79,-0.2419,-0.0232,0.2187,1232.4508,0.132378,-421.770375,-421.760816,-421.759872,-421.805141,33.992,-1701.5716021611,-1710.6830328411,-1720.165948849,-1587.247619978
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_102244,CCC(NC(C)=O)C#C,1.93682,1.17305,0.84651,3.149,83.11,-0.246,0.0242,0.2702,1449.4431,0.167479,-403.156578,-403.145504,-403.14456,-403.194365,38.57,-1931.3039020791,-1942.1303148561,-1953.392218879,-1798.76709868
gdb_100877,CCC(C)C(CO)C#C,2.32578,1.00117,0.74149,1.5952,88.24,-0.2577,0.0453,0.3031,1591.2156,0.202823,-388.260505,-388.249267,-388.248322,-388.297002,41.122,-2144.7805813521,-2158.1703683941,-2171.210632923,-1991.6859556041
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_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_110741,CCC1C2OC(=N)C12N,2.54995,1.27474,1.07599,1.5605,77.58,-0.2402,0.019,0.2592,1223.495,0.159023,-419.176679,-419.167606,-419.166662,-419.210613,34.051,-1795.313289144,-1806.506167177,-1817.175075195,-1666.7360675351
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_3305,N#CC1CC2OC12,6.16472,2.18423,1.93699,5.0994,54.15,-0.2789,0.0204,0.2993,652.1015,0.090689,-323.344889,-323.339112,-323.338168,-323.374574,21.132,-1230.685711016,-1237.726361996,-1244.245552997,-1151.431951825
gdb_83544,CN1C2CCC1C21CN1,2.24921,1.93465,1.35959,1.4575,82.55,-0.2112,0.0751,0.2863,1040.4614,0.184697,-383.205505,-383.197621,-383.196677,-383.237326,32.021,-1949.7350964271,-1963.4518156581,-1975.306715686,-1806.717010201
gdb_54585,CC(=O)C12CCC1CO2,2.64598,1.56716,1.18225,2.3604,75.38,-0.2347,-0.0232,0.2115,1095.942,0.157932,-423.014812,-423.006088,-423.005144,-423.048931,32.198,-1854.6153996801,-1866.027905863,-1876.696813881,-1726.514457402
gdb_10902,CC12OC1C(O)C2=O,3.33475,2.02085,1.44563,2.5216,58.27,-0.2381,-0.0346,0.2035,852.0818,0.104301,-419.643987,-419.636053,-419.635109,-419.676334,28.06,-1389.776812768,-1397.2410323231,-1404.945587825,-1296.1769428191
gdb_49931,O=CN1CC(N=C1)C#C,4.81223,0.94253,0.86782,3.368,75.74,-0.2541,-0.0303,0.2237,1294.3699,0.112606,-416.802736,-416.79446,-416.793516,-416.836921,29.451,-1561.345930985,-1569.4847227151,-1577.781646713,-1459.668137679
gdb_501,N=COCC=O,15.05755,1.57467,1.51807,2.1434,45.71,-0.2626,-0.0461,0.2165,741.954,0.082446,-322.42132,-322.414586,-322.413642,-322.453432,21.086,-1045.81904958,-1051.369366685,-1057.29618919,-976.959349465
gdb_82543,OC1C2NC3(CC3)C12O,2.36949,1.63596,1.36498,1.303,71.74,-0.2234,0.0688,0.2922,1023.1189,0.146738,-439.004076,-438.995717,-438.994773,-439.036554,32.998,-1699.274291712,-1710.026658427,-1720.10257044,-1576.5209811321
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_56075,CC(=O)CCC#CC#C,6.95224,0.50082,0.4712,2.4422,92.22,-0.2403,-0.0214,0.2189,2214.0124,0.131598,-384.664284,-384.653871,-384.652927,-384.701461,35.845,-1771.6743976051,-1780.250563108,-1789.733479116,-1659.119363293
gdb_35953,N#CC1COCCC=C1,3.26852,1.17613,0.90872,4.2374,78.43,-0.256,-0.0072,0.2489,1253.113,0.14938,-401.961676,-401.953532,-401.952588,-401.994804,30.651,-1809.343762875,-1820.231671534,-1830.307583547,-1687.254356817
gdb_64535,CC1(C=O)C2C3CN3C12,4.05483,1.22283,1.08588,2.3057,77.44,-0.2392,-0.0284,0.2108,1122.965,0.146936,-401.858556,-401.850692,-401.849748,-401.890709,30.926,-1744.6350347951,-1755.698645974,-1765.774557987,-1621.933807462
gdb_48598,O=CC12CC(N1)C21CO1,2.70166,1.49686,1.24109,2.3287,70.85,-0.2529,-0.0404,0.2125,1033.3229,0.123325,-437.782535,-437.774892,-437.773948,-437.815012,28.785,-1560.597940257,-1570.022497928,-1578.912417931,-1451.2149639401
gdb_127439,Cc1nc(n(n1)C)C#C,3.21628,1.29583,0.93448,2.6086,82.54,-0.2411,-0.0294,0.2117,1225.2798,0.12378,-396.936362,-396.927378,-396.926434,-396.970495,31.714,-1632.926510124,-1641.509578226,-1650.399498229,-1524.478522217
gdb_131973,c1c(c(on1)N)N(=O)=O,2.93941,1.61736,1.0433,3.4115,63.11,-0.2535,-0.0755,0.1781,1015.1939,0.077315,-505.863067,-505.855543,-505.854599,-505.895502,26.901,-1177.590919508,-1183.534057247,-1190.05199323,-1094.051273847
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_40033,C1NC11CN2CC3C2C13,3.52257,1.54859,1.44326,2.3691,77.88,-0.2221,0.0773,0.2994,971.5403,0.162595,-381.995458,-381.988758,-381.987813,-382.02631,28.21,-1818.271333418,-1830.953917817,-1841.622198326,-1688.016152743
gdb_99052,CCC(=O)CC(C)C#N,3.98553,0.72877,0.67107,3.9581,80.47,-0.2633,-0.0281,0.2352,1714.4096,0.168069,-403.198116,-403.187455,-403.186511,-403.235003,37.023,-1957.3693709211,-1968.454944915,-1979.716848938,-1824.267809422
gdb_52078,C1CC1(C=O)NCC=O,3.60348,0.78732,0.70809,2.013,74.21,-0.2429,-0.0372,0.2057,1566.6013,0.144385,-439.072666,-439.062959,-439.062015,-439.108829,33.87,-1742.3151340221,-1752.221618605,-1762.297530618,-1621.8741941071
gdb_109806,CC1C(CO)C1CC#C,2.36546,1.04718,0.83553,1.8144,84.83,-0.2523,0.0568,0.3091,1446.0005,0.180047,-387.035576,-387.025057,-387.024113,-387.071817,38.194,-2003.978229405,-2016.0420899301,-2027.896989958,-1864.0939231251
gdb_112500,OCC1CC(C#N)C1=O,3.44286,1.00513,0.88154,4.124,70.72,-0.2732,-0.056,0.2172,1296.5101,0.123565,-437.898709,-437.889986,-437.889041,-437.93293,31.211,-1633.4981708231,-1642.245018774,-1651.134311268,-1525.209570202
gdb_44527,O=C1CC2C3OC3C2=C1,4.52398,1.29058,1.14637,3.8702,72.37,-0.2431,-0.054,0.1891,1029.3082,0.113259,-420.587269,-420.580634,-420.57969,-420.618395,26.274,-1587.013559121,-1596.1827206291,-1604.479644627,-1483.77640595
gdb_49274,O=CC1=CNCC11CO1,2.46472,1.72863,1.10218,6.0428,75.97,-0.2142,-0.0332,0.1809,1061.2873,0.124305,-437.885329,-437.87728,-437.876335,-437.91813,29.718,-1625.1021004031,-1634.2718894201,-1643.161181914,-1515.9224370021
gdb_46832,O=C1OCC2NC12C#C,2.72977,1.66353,1.19321,5.0419,68.83,-0.2521,-0.0129,0.2392,1001.4284,0.101039,-436.659041,-436.651573,-436.650629,-436.691016,28.287,-1483.4469637251,-1491.204229983,-1498.908157976,-1387.119939662
gdb_131780,c1c(c([nH]n1)O)CCO,3.13552,1.27738,0.94975,4.2021,70.53,-0.1996,0.0474,0.2469,1194.3627,0.137996,-455.165824,-455.15759,-455.156646,-455.198973,31.09,-1652.1684461001,-1662.110071187,-1671.592987195,-1536.2135680261
gdb_81334,CC1C2CC(C)(O)C1O2,2.40852,1.74615,1.34143,1.6271,77.49,-0.2415,0.0718,0.3134,1054.6096,0.182148,-424.210356,-424.201696,-424.200751,-424.242768,34.755,-1976.9783996621,-1990.2081719091,-2002.0624444281,-1834.4353377491
gdb_34038,N#CC12CC1COCC2,3.12843,1.30046,1.13226,3.9565,76.11,-0.268,0.027,0.295,1114.2292,0.150002,-401.955174,-401.947466,-401.946522,-401.987333,29.919,-1805.263699357,-1816.4252019401,-1826.501113953,-1682.566237078
gdb_35887,N#CC1CCCC1C#N,2.17851,1.55554,1.1079,6.309,75.64,-0.3219,0.0101,0.332,1121.514,0.138064,-380.915943,-380.907513,-380.906569,-380.9499,30.252,-1768.7175751971,-1778.5374635381,-1788.020379546,-1653.781771739
gdb_63209,CC1(O)C=CC2OCC12,2.81375,1.52539,1.29942,2.1827,75.59,-0.2421,0.0014,0.2436,1044.1813,0.159166,-423.013212,-423.004971,-423.004027,-423.04571,32.222,-1853.6113852801,-1865.3269783101,-1875.995886328,-1724.4932509131
gdb_87561,CC1CC11C2CC2C1C,2.35991,1.44638,1.22195,0.2047,89.65,-0.2362,0.0895,0.3257,1190.13,0.205397,-351.119149,-351.11002,-351.109076,-351.152458,35.961,-2192.754271911,-2207.4681029431,-2220.508994981,-2037.9151711431
gdb_119781,OCCC1=CC(O)CC1,4.442,0.72296,0.66864,2.2959,81.72,-0.2419,0.0142,0.2561,1697.3604,0.182205,-424.233593,-424.223711,-424.222767,-424.269527,35.744,-1991.5598262951,-2004.022782544,-2015.877682572,-1851.22685108
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_121250,OCCC1CCC1CO,2.96024,0.77806,0.66041,1.2865,82.3,-0.2607,0.0767,0.3374,1731.2389,0.204895,-425.402067,-425.391569,-425.390625,-425.438217,37.932,-2096.9361576471,-2110.78967384,-2123.830565878,-1943.3677626041
gdb_90269,OC1CC23OCC2NC13,3.42719,1.52018,1.25705,0.4525,71.52,-0.2094,0.0533,0.2627,1012.9621,0.148179,-439.002504,-438.994908,-438.993964,-439.034591,30.038,-1698.2878475641,-1709.519003646,-1719.594915659,-1575.289180965
gdb_72649,CC12CCC1(C)CCC2,1.89667,1.78653,1.49661,0.0748,91.16,-0.2666,0.0787,0.3453,1121.4439,0.230171,-352.378254,-352.369254,-352.36831,-352.411051,36.919,-2355.0023714421,-2371.5742566231,-2385.801140671,-2186.471024294
gdb_80976,CC1C2OC1(C)C=C2C,2.7779,1.43157,1.15248,1.7402,84.15,-0.2215,0.0139,0.2354,1179.2462,0.180784,-387.064393,-387.055329,-387.054384,-387.097397,35.354,-2022.061156258,-2035.038042378,-2046.892314897,-1880.145603345
gdb_126040,CC1NC1C1=CC=NO1,3.80777,1.15402,1.03374,4.2065,76.78,-0.2419,-0.0121,0.2298,1186.3168,0.137058,-417.978072,-417.970189,-417.969245,-418.011144,29.375,-1671.0282290951,-1681.1907373501,-1690.673653358,-1555.2810565001
gdb_114539,OCC1CC2CC(C1)O2,3.31174,1.18732,1.08389,2.7641,77.06,-0.2336,0.0737,0.3074,1192.5224,0.184652,-424.211002,-424.202775,-424.201831,-424.24397,32.188,-1977.3837704761,-1990.88525412,-2002.740154148,-1835.1896035671
gdb_73024,CC12CCN1C2C1CO1,3.20296,1.30529,1.16143,1.2987,78.88,-0.2226,0.0869,0.3095,1148.279,0.170674,-403.076264,-403.067737,-403.066793,-403.109411,32.524,-1880.906144253,-1893.3308224531,-1904.592726476,-1745.4576990941
gdb_101059,CCC(O)C1(CC1)C#N,2.25036,1.18142,1.03151,3.2239,79.69,-0.2793,0.0242,0.3035,1300.8125,0.169374,-403.156721,-403.146735,-403.145791,-403.191757,36.49,-1931.3936358661,-1942.902778435,-1954.164682458,-1797.130555208
gdb_55243,NC(=O)C1CNC(=O)O1,3.22026,1.29849,1.05285,1.2212,61.1,-0.2581,0.0134,0.2715,1099.1774,0.114419,-491.168666,-491.160593,-491.159648,-491.201999,29.566,-1517.618593829,-1525.883514868,-1534.179811357,-1414.894115511
gdb_22275,CC(=NO)C1CC(=O)C1,3.84593,0.87828,0.77829,2.9458,76.39,-0.2398,-0.0178,0.222,1448.1766,0.144415,-439.0575,-439.047931,-439.046987,-439.093246,34.29,-1732.798332528,-1742.791413353,-1752.867325366,-1612.09572136
gdb_80258,OC1C2CC(=O)C1C=C2,2.22983,2.0042,1.56131,2.9891,71.76,-0.2229,-0.0178,0.2051,921.2137,0.137588,-421.849511,-421.842376,-421.841432,-421.880761,28.992,-1751.2301543851,-1761.8626668811,-1771.345582889,-1634.6998505581
gdb_4415,c1cc([nH]c(=O)c1)O,3.72368,1.98142,1.29326,5.2097,64.49,-0.2076,-0.0256,0.182,861.4221,0.097751,-398.676693,-398.670299,-398.669355,-398.707079,24.944,-1398.3718035411,-1405.913834212,-1413.025393709,-1310.1747860821
gdb_102019,CCC(=O)C(OC)C=O,2.54086,1.03458,0.85335,2.2117,74.16,-0.2419,-0.0431,0.1988,1430.7826,0.154335,-460.177667,-460.166995,-460.166051,-460.214436,36.296,-1820.1325251121,-1830.322016254,-1840.990924272,-1693.4384580121
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_46261,O=C1CNC11CC2CC12,2.96125,1.5168,1.25248,2.6773,76.16,-0.2308,-0.0253,0.2055,1045.311,0.148003,-401.908043,-401.900338,-401.899394,-401.940394,30.06,-1775.688572678,-1786.851957788,-1796.927869801,-1653.111592127
gdb_97551,CCC#CC(C)(C)OC,3.02958,0.71611,0.68423,0.9508,92.52,-0.2392,0.0527,0.2919,1853.6465,0.201375,-388.26185,-388.249962,-388.249017,-388.301006,41.703,-2145.624580957,-2158.6064871491,-2171.646751678,-1994.19850164
gdb_8015,CC12CCC1C(=O)C2,3.25513,1.93064,1.50843,3.0194,71.74,-0.2352,-0.0176,0.2176,897.6367,0.153193,-347.805109,-347.797511,-347.796567,-347.837108,29.184,-1763.5487835641,-1774.7793121371,-1784.855851659,-1643.5006642831
gdb_133678,OC(CC#N)C(F)(F)F,3.30039,0.95638,0.87182,3.0045,51.5,-0.314,0.0182,0.3321,1246.978,0.084429,-584.263507,-584.25472,-584.253776,-584.297939,30.632,-1299.3810037731,-1305.420777898,-1312.5317098861,-1211.0308741181
gdb_92828,CC12OCC1=CCC2O,2.46271,1.736,1.27689,2.2124,77.15,-0.2373,0.0048,0.2421,1040.7916,0.15861,-422.992453,-422.984022,-422.983078,-423.024907,32.874,-1840.5849259491,-1852.181292269,-1862.850200287,-1711.4391811861
gdb_43234,O=C1C=C(C#N)C2CC12,3.52315,1.25815,0.98571,2.7265,76.36,-0.2643,-0.0984,0.1659,1122.3804,0.102246,-399.581928,-399.574806,-399.573862,-399.613717,26.994,-1571.7337149711,-1579.7087268521,-1587.412654845,-1475.545997906
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_75786,CC1(OC(=O)C1O)C=O,2.36803,1.34904,1.23618,2.1001,61.84,-0.2715,-0.0527,0.2187,1075.3286,0.108831,-494.924684,-494.915421,-494.914477,-494.959315,32.035,-1525.3928028301,-1532.911615668,-1541.208539666,-1423.84302136
gdb_126226,CCc1c(cnn1C)N,1.8964,1.79221,0.99443,2.1688,83.19,-0.193,0.0291,0.2221,1233.4054,0.171666,-399.351855,-399.341884,-399.34094,-399.387407,35.282,-1892.966867233,-1904.484794928,-1915.746698951,-1758.667391053
gdb_131626,c1c(c([nH]n1)CO)CO,2.54832,1.21363,0.86235,4.7579,71.8,-0.2264,0.0253,0.2517,1302.3449,0.136749,-455.146723,-455.137592,-455.136648,-455.181881,32.153,-1640.1823966911,-1649.5611462051,-1659.044062213,-1525.488184198
gdb_99080,CC(OC(=O)CO)C=O,4.38555,0.74172,0.69648,0.6387,66.69,-0.2727,-0.0438,0.2288,1594.122,0.131575,-496.137466,-496.127199,-496.126255,-496.174436,34.491,-1658.5728029541,-1667.238702244,-1676.721618252,-1545.1198032631
gdb_9256,COC(C)CC#CC,3.49415,0.9855,0.8095,1.1026,80.4,-0.2371,0.0632,0.3003,1475.1346,0.173421,-348.977834,-348.96717,-348.966226,-349.015811,35.815,-1871.592655675,-1882.676347142,-1893.938878674,-1741.924823424
gdb_41409,C1OC2CCC3OCC123,2.55752,1.92412,1.41329,0.6956,73.96,-0.2487,0.0673,0.3161,965.2681,0.161548,-422.999529,-422.992431,-422.991487,-423.030914,28.394,-1845.0251796331,-1857.4580154501,-1868.126923468,-1715.208627749
gdb_110964,CC12OC(C1O)C2CO,2.66674,1.24659,1.12971,2.6647,71.87,-0.2475,0.062,0.3095,1171.4476,0.157453,-460.089375,-460.080316,-460.079371,-460.123139,34.245,-1764.7285004841,-1775.9301636431,-1786.598444152,-1636.148768839
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_71303,OC12CC3C(COC1)C23,2.59133,1.91467,1.44274,0.3539,74.13,-0.2306,0.0712,0.3019,954.7062,0.161122,-422.994645,-422.987403,-422.986459,-423.025708,30.161,-1841.9604256771,-1854.302900198,-1864.9718082161,-1711.9418158951
gdb_126181,CCC(O)C1=NOC=N1,3.98674,1.00913,0.86602,2.0106,69.58,-0.276,-0.0315,0.2445,1329.5538,0.135595,-455.146524,-455.137741,-455.136797,-455.18079,31.197,-1640.0575224,-1649.6546450461,-1659.1375610541,-1524.8035718791
gdb_9818,CC1(CN1)C(=O)C=O,2.91211,1.86233,1.4654,2.297,62.1,-0.2448,-0.0956,0.1491,893.9453,0.116452,-399.785113,-399.776753,-399.775809,-399.818547,29.15,-1466.0637094071,-1474.149162872,-1482.446714379,-1366.408377608
gdb_98534,OCC(=O)C12CC(C1)O2,3.77296,1.08854,0.98117,3.386,69.92,-0.2576,-0.0402,0.2175,1219.6425,0.134089,-458.900153,-458.891827,-458.890883,-458.93413,30.822,-1646.3326124001,-1656.217134168,-1665.700050176,-1531.257501944
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_1377,C#CC(=O)NC=O,8.29503,1.59739,1.33945,5.7352,53.04,-0.2656,-0.067,0.1986,805.7211,0.064901,-359.31705,-359.310041,-359.309097,-359.34852,23.417,-1076.883255116,-1081.373082011,-1086.706281002,-1011.86453759
gdb_81244,CC1N2CC11OCCC21,2.94182,1.52103,1.40469,1.1674,79.06,-0.2333,0.0634,0.2967,1038.8181,0.172499,-403.044647,-403.036952,-403.036008,-403.076827,30.747,-1861.0661922,-1874.012957888,-1885.274861911,-1725.010945838
gdb_6865,CC1(CCCCC1)O,3.10309,1.73554,1.49847,1.2452,77.43,-0.2581,0.0654,0.3235,983.2754,0.20147,-350.23888,-350.230581,-350.229637,-350.27065,33.477,-2035.058750175,-2049.403605915,-2061.852129457,-1888.125007789
gdb_73739,CC1=C(C(=O)OC1)C#N,2.08189,1.82593,0.98469,6.816,71.95,-0.2901,-0.0793,0.2108,1118.4808,0.100842,-436.757489,-436.749399,-436.748455,-436.7905,28.674,-1545.2239697571,-1552.590925417,-1560.29485341,-1449.547045018
gdb_19888,C#CC1C2C3CN3C12,4.19869,1.90062,1.59293,1.3032,70.77,-0.2274,0.0319,0.2594,815.4709,0.118525,-325.390038,-325.383432,-325.382488,-325.420486,26.481,-1491.5022967581,-1500.6896560271,-1508.987207534,-1390.485270429
gdb_53759,C#CCCC#CC(=O)N,7.4747,0.49572,0.46756,3.6902,83.29,-0.2536,-0.0205,0.2331,2204.4054,0.121167,-400.721382,-400.710698,-400.709754,-400.760387,35.522,-1658.899735143,-1666.416665454,-1675.306585457,-1553.86916125
gdb_111331,CCC1N2CC2C11CC1,2.49715,1.40449,1.07605,1.5001,86.11,-0.2226,0.084,0.3066,1232.1374,0.194217,-367.154095,-367.145263,-367.144319,-367.18749,34.455,-2066.079030081,-2080.0900510331,-2092.537947066,-1917.671269054
gdb_126554,CCCc1[nH]c(=O)[nH]n1,6.3747,0.75705,0.68524,3.4185,74.41,-0.219,0.0244,0.2434,1621.8986,0.148617,-435.325054,-435.315945,-435.315001,-435.360287,32.564,-1739.8157656751,-1750.096873131,-1760.172785144,-1618.4310522241
gdb_106553,CCC12CC(C1C)C2O,1.93779,1.48817,1.139,1.5535,85.9,-0.2459,0.0731,0.319,1250.1209,0.204802,-388.24804,-388.238261,-388.237317,-388.282409,37.367,-2136.9586816671,-2151.2640043401,-2164.304896378,-1982.528716767
gdb_42026,C1CC2COCOC2C1,3.17772,1.41803,1.05013,1.8613,77.61,-0.2543,0.0836,0.3379,1163.623,0.186672,-424.241776,-424.23428,-424.233336,-424.273804,30.051,-1996.6947324421,-2010.654925165,-2022.5098251931,-1853.910707073
gdb_25031,O=C1NC=C(N1)C1CO1,4.21369,1.07807,0.91059,4.2506,69.47,-0.1978,0.0173,0.215,1220.7993,0.113995,-453.977846,-453.970134,-453.96919,-454.010519,28.769,-1534.553179212,-1543.045258509,-1551.342182507,-1431.670568626
gdb_6620,CC#CC#CC(=O)C,9.55961,0.64175,0.60591,4.1715,89.78,-0.2485,-0.0683,0.1802,1786.8499,0.103729,-345.383555,-345.375042,-345.374098,-345.417569,28.597,-1499.7050944061,-1506.8072412681,-1514.51179677,-1407.6633293041
gdb_73464,CC12CCC3OC1C2O3,2.85579,1.81445,1.5402,1.5799,73.08,-0.2221,0.0895,0.3116,946.0046,0.161448,-423.026849,-423.019631,-423.018687,-423.058191,29.259,-1862.1687255131,-1874.5262602501,-1885.195168268,-1732.3251907421
gdb_55287,CC1([NH3+])COC1C([O-])=O,2.37603,1.46458,1.17133,6.0952,68.05,-0.2543,0.0096,0.2639,1104.985,0.146638,-476.227302,-476.218235,-476.217291,-476.261129,33.803,-1702.6747629831,-1712.9822258171,-1723.0581378301,-1580.511938372
gdb_104041,OCC1(O)CC2CC2C1,2.82651,1.27722,1.16576,2.5074,76.79,-0.2565,0.0667,0.3232,1160.5928,0.183326,-424.221084,-424.21246,-424.211516,-424.253861,34.556,-1983.7103162141,-1996.9626787851,-2008.817578813,-1841.396295086
gdb_92682,NC1C(O)CC=C1C#N,2.88466,1.31466,0.99241,2.6944,76.96,-0.2584,-0.045,0.2134,1168.7533,0.137666,-418.030651,-418.022112,-418.021168,-418.064168,31.758,-1704.022024806,-1713.772887157,-1723.255803165,-1588.554093716
gdb_123391,C#CCOc1ncno1,7.83289,0.82766,0.75209,2.247,66.67,-0.269,-0.0112,0.2578,1394.7692,0.088361,-452.694007,-452.686163,-452.685219,-452.72757,27.405,-1356.7842720751,-1363.416414696,-1370.527346684,-1267.8311062711
gdb_57360,CC(C)(C)C1(CC1)C#C,2.04505,1.52762,1.18565,0.67,91.29,-0.2399,0.0551,0.295,1207.8817,0.202376,-351.118775,-351.108316,-351.107372,-351.15327,40.926,-2192.5195835451,-2206.3988276071,-2219.439719645,-2038.4247084511
gdb_127506,Cc1c(nn(c1O)C)O,2.39284,1.6115,0.97479,1.9124,72.68,-0.2039,0.0476,0.2515,1176.7415,0.134951,-455.172418,-455.162626,-455.161681,-455.207781,34.108,-1656.306240446,-1665.270206511,-1674.75249501,-1541.740667298
gdb_94054,OC1COC(CC#C)C1,3.30509,1.02182,0.97022,2.5224,77.38,-0.2403,0.0591,0.2994,1295.5782,0.158059,-422.993743,-422.98456,-422.983616,-423.02815,34.134,-1841.3944125591,-1852.518892111,-1863.187800129,-1713.474192873
gdb_105741,OCC1(CCC=C1)C=O,2.72192,1.27856,1.14507,3.2525,77.44,-0.2408,-0.0393,0.2015,1157.5207,0.159169,-423.045301,-423.036562,-423.035618,-423.078977,32.648,-1873.7475215811,-1885.150615129,-1895.819523147,-1745.3685928161
gdb_105610,OCC1(COC1=N)C=O,2.111,1.42363,1.21461,2.7015,66.52,-0.2657,-0.0406,0.2251,1098.7688,0.122534,-475.014845,-475.005829,-475.004885,-475.049222,31.669,-1569.6987032841,-1578.261063589,-1587.1509835921,-1461.251970395
gdb_29934,Cn1ccc(c1C=O)N,2.36474,1.71402,1.00088,3.9212,82.85,-0.1905,-0.027,0.1636,1142.2481,0.137062,-418.063177,-418.054601,-418.053657,-418.096165,32.087,-1724.43238254,-1734.160027058,-1743.642943066,-1608.632499189
gdb_35391,N#CC1OC2C3CC2C13,4.2437,1.3363,1.22299,4.4794,72.31,-0.2677,0.0149,0.2825,1016.2524,0.12655,-400.712128,-400.705561,-400.704617,-400.743252,26.13,-1653.092766857,-1663.193151721,-1672.083071724,-1543.116794535
gdb_9232,C#CCN=C(CO)N,4.31854,1.14032,1.00964,1.9358,68.41,-0.2363,0.0213,0.2576,1158.3499,0.129157,-379.881855,-379.87292,-379.871976,-379.915534,32.448,-1514.49924659,-1523.112435124,-1532.002982636,-1408.260090363
gdb_51267,O=CNC1=NC2CC2C1,4.27434,1.07943,0.92912,5.1129,76.83,-0.2328,-0.0157,0.2171,1245.1731,0.137443,-418.030557,-418.022795,-418.021851,-418.063479,29.336,-1703.96303896,-1714.201475804,-1723.684391812,-1588.121740015
gdb_73376,OC12CCC3C(C1)OC23,2.39437,2.1686,1.56617,2.9244,72.62,-0.2354,0.0713,0.3068,914.1716,0.16183,-423.012148,-423.00527,-423.004325,-423.042886,29.198,-1852.9437157041,-1865.514603501,-1876.18288401,-1722.721165497
gdb_107526,COC12CC1OC2C#N,2.24836,1.57343,1.12603,3.7707,69.26,-0.2591,-0.0067,0.2524,1097.2363,0.122526,-437.829679,-437.821176,-437.820232,-437.863249,30.679,-1590.1812245531,-1599.066124484,-1607.956044487,-1481.4841155731
gdb_131280,C#Cc1cnc(nn1)O,6.12791,1.06781,0.90935,3.666,75.08,-0.245,-0.0817,0.1633,1165.4772,0.077793,-431.649992,-431.642869,-431.641925,-431.681733,26.727,-1317.236144859,-1323.432168725,-1329.950104708,-1233.7730552961
gdb_42588,O=C1C2C3C4CC(C14)N23,3.63154,1.8453,1.60562,2.8202,70.71,-0.2411,-0.0276,0.2135,846.3786,0.12802,-400.729935,-400.724246,-400.723301,-400.759842,24.27,-1664.2668196201,-1674.918157386,-1683.80744988,-1553.527168845
gdb_104625,CCC1(CC(C)C1)C#N,2.44891,1.1504,0.93711,3.9839,86.69,-0.2965,0.0389,0.3354,1381.6584,0.193354,-367.234553,-367.22461,-367.223666,-367.269377,36.976,-2116.5671492031,-2129.8810076561,-2142.328903689,-1969.0560985371
gdb_20725,Cc1c(c(n[nH]1)C)O,3.40027,1.94744,1.25769,0.9481,68.24,-0.2006,0.0309,0.2315,950.327,0.129999,-379.951397,-379.942568,-379.941624,-379.985197,30.585,-1558.137477468,-1566.817181956,-1575.707729468,-1451.9742498301
gdb_101603,COC(C)CC(=O)CO,2.64394,0.91145,0.79769,3.4706,76.15,-0.2605,-0.0212,0.2393,1538.0204,0.178693,-461.372487,-461.361496,-461.360552,-461.409935,38.211,-1942.0412085781,-1953.8076298371,-1965.662529865,-1802.4022583171
gdb_16647,CC1CN2CC2C1=O,2.92785,2.25035,1.59033,2.1951,67.62,-0.2385,-0.0232,0.2153,848.8056,0.143106,-363.863656,-363.856404,-363.85546,-363.895244,27.542,-1651.683381643,-1662.241848077,-1671.725391594,-1537.75473013
gdb_51103,O=CCC12CC1C(=O)N2,4.87962,0.89209,0.82801,1.2671,70.6,-0.256,-0.0373,0.2187,1338.7032,0.123003,-437.884276,-437.876,-437.875056,-437.918362,30.04,-1624.4413334261,-1633.4686779,-1642.358597903,-1516.0680190901
gdb_66638,CC12C3C4CC(CC14)N23,3.25824,1.84183,1.68334,1.5229,80.75,-0.2319,0.0994,0.3313,912.9197,0.174389,-365.992966,-365.986379,-365.985435,-366.023433,28.401,-1965.3117523341,-1978.9544255031,-1990.216329526,-1828.4376067271
gdb_81562,CC1C2CC1C2C(N)=O,3.09304,1.18753,1.04772,3.2746,79.95,-0.2384,0.0282,0.2666,1232.3587,0.171303,-403.131542,-403.122619,-403.121675,-403.165727,33.836,-1915.5935867551,-1927.7697713911,-1939.031675414,-1780.7964959381
gdb_28951,Cc1cncn1CC=O,3.16344,1.1631,0.92013,1.6702,75.14,-0.224,-0.0483,0.1756,1241.9755,0.135643,-418.052347,-418.043587,-418.042642,-418.087088,30.78,-1717.63646007,-1727.248642932,-1736.730931431,-1602.936599996
gdb_20393,c1c2c([nH]n1)CCO2,4.94301,2.06802,1.48952,3.51,62.88,-0.2005,0.02,0.2205,790.967,0.111207,-378.722958,-378.716905,-378.715961,-378.753218,22.978,-1415.1325689311,-1423.777132915,-1431.481688417,-1320.118921205
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_107272,OCC12CC1C1CC2O1,3.13834,1.42326,1.26357,1.1387,74.13,-0.2415,0.0704,0.3118,1056.9203,0.160603,-422.963815,-422.956228,-422.955283,-422.995915,30.383,-1822.6143232071,-1834.740307123,-1845.408587632,-1693.2464402581
gdb_56988,NC(C#N)C1CN2CC12,2.96628,1.19945,0.95499,2.3284,75.49,-0.2455,0.0205,0.2661,1229.4133,0.149185,-398.081317,-398.072831,-398.071887,-398.114884,31.65,-1723.544457305,-1734.217130377,-1744.29304239,-1601.370337532
gdb_36076,C#CCC12C3CN1CC23,4.00198,1.14627,1.14015,1.2184,80.36,-0.2267,0.0471,0.2738,1145.3192,0.147814,-364.699477,-364.691679,-364.690735,-364.732099,30.465,-1781.4873833471,-1792.5930376291,-1802.668949642,-1659.3364814071
gdb_34241,N#CC12CN3CC1CC23,3.35914,1.5869,1.37381,3.1373,76.58,-0.2477,0.0135,0.2612,957.4882,0.139508,-380.827736,-380.821199,-380.820255,-380.858561,26.805,-1713.366888834,-1724.374651712,-1733.85756772,-1596.465727188
gdb_38077,O1C2C=CC3C1C=CC23,3.57209,1.89238,1.85293,1.2434,75.37,-0.2339,-0.0052,0.2288,819.2702,0.139784,-384.68073,-384.675038,-384.674094,-384.710275,25.459,-1781.994410619,-1793.533046111,-1803.015962119,-1664.6502276191
gdb_72018,CC12CC3CC1C1C3C21,2.72682,1.99692,1.79191,0.0981,83.88,-0.2497,0.1003,0.35,911.8175,0.18608,-349.947548,-349.940957,-349.940013,-349.977865,29.26,-2085.415719916,-2099.9450633021,-2111.79996333,-1942.0700739921
gdb_86071,CC1CC(N)=C(C1)C=O,2.31303,1.26578,0.84336,5.3649,86.9,-0.2103,-0.028,0.1824,1372.1287,0.17101,-403.194286,-403.184998,-403.184054,-403.228157,35.052,-1954.966011451,-1966.9131553021,-1978.175059325,-1819.971882808
gdb_5979,CCCC(C)(O)C=O,3.12947,1.16961,1.06375,2.9426,71.85,-0.2488,-0.0231,0.2257,1225.8884,0.172871,-386.157404,-386.147094,-386.14615,-386.192924,36.211,-1847.598594042,-1858.903796186,-1870.166327718,-1716.1329485061
gdb_76985,CC12OC1C(C=O)C2O,2.99099,1.44233,1.22729,3.9872,69.15,-0.2486,-0.0376,0.2111,1055.3892,0.133476,-458.93425,-458.925647,-458.924703,-458.967359,31.918,-1667.7287867731,-1677.4394885481,-1686.922404556,-1552.1089985051
gdb_130385,NC=[NH+]CC1=N[N-]N=N1,5.60663,0.85266,0.74357,15.8611,72.82,-0.2162,-0.0684,0.1478,1423.5109,0.113242,-446.256136,-446.248026,-446.247081,-446.289919,28.51,-1387.432439144,-1395.673514841,-1403.96981133,-1284.525983216
gdb_105488,CCC1(C[NH2+]C1)C([O-])=O,2.09483,1.64805,1.14386,5.2389,74.42,-0.2554,0.0197,0.2751,1143.3095,0.171803,-440.304261,-440.295425,-440.294481,-440.337637,33.54,-1887.3004609631,-1899.5306113731,-1910.792515396,-1751.739691693
gdb_78908,CC1C2C3C2C2CC3C12,3.26001,1.75848,1.56604,0.0892,84.05,-0.2523,0.0961,0.3483,957.0259,0.18653,-349.949176,-349.942576,-349.941632,-349.979697,28.818,-2086.4373045681,-2100.9610003731,-2112.815900401,-1943.21967048
gdb_117050,CCNC(=O)C(=N)OC,4.13569,0.80331,0.7108,2.9981,76.23,-0.2446,-0.026,0.2185,1639.3039,0.15804,-456.380653,-456.370335,-456.369391,-456.417682,35.642,-1786.632957147,-1797.043958966,-1807.712866984,-1659.741852221
gdb_37897,C1N2C3CC4CCC13C24,3.00583,2.0725,1.6658,1.9228,81.33,-0.2167,0.0855,0.3022,890.7113,0.175685,-365.945256,-365.939119,-365.938175,-365.975295,27.162,-1935.373297944,-1949.2983501631,-1960.560254186,-1798.230578485
gdb_7313,CC(=O)N(C)CC=O,3.9569,1.20513,0.99653,3.959,67.16,-0.2438,-0.0309,0.2129,1163.8872,0.13906,-401.035471,-401.025972,-401.025028,-401.070871,31.858,-1622.822987715,-1631.970813917,-1641.454357434,-1511.030376838
gdb_18215,O=CC1=CNC2CC12,4.44742,1.68296,1.32267,5.5259,71.54,-0.2043,-0.0284,0.1759,897.5887,0.120235,-362.670889,-362.664105,-362.66316,-362.701807,25.908,-1531.062974154,-1540.1380093121,-1548.43493331,-1430.084853383
gdb_116178,OCC1CCCC(O)C1,2.91656,0.98444,0.77833,0.372,81.96,-0.258,0.0781,0.3361,1493.6737,0.20688,-425.44469,-425.435158,-425.434214,-425.478757,36.704,-2123.6824737541,-2138.142163641,-2151.183055679,-1968.8069774641
gdb_131132,OC(C=O)C1=NNN=C1,3.92965,1.07471,0.96248,2.0763,63.58,-0.264,-0.0463,0.2177,1176.9034,0.101964,-470.008953,-470.001198,-470.000254,-470.042388,27.552,-1405.4689303311,-1413.044846488,-1420.748774481,-1309.44185557
gdb_73054,CC12CCC1C2OC=O,3.31094,1.07687,0.96189,4.2291,76.93,-0.2605,0.0054,0.2658,1283.6235,0.158144,-423.022427,-423.013548,-423.012604,-423.056416,32.566,-1859.3938807151,-1870.7091230031,-1881.3780310211,-1731.2113622671
gdb_77368,CC12C3CC(C)(C1O)N23,2.4336,1.67041,1.37739,1.6295,78.91,-0.2401,0.0656,0.3056,1055.7891,0.169902,-403.107034,-403.098182,-403.097238,-403.139776,34.278,-1900.2145961831,-1912.4353339581,-1923.697237981,-1764.5120098791
gdb_102320,CCC(CC(C)C)C=O,2.4048,0.8798,0.75443,2.5392,89.89,-0.2453,-0.0193,0.226,1689.5534,0.225596,-389.518179,-389.506507,-389.505563,-389.55601,41.539,-2306.130715504,-2321.0252691281,-2335.252153176,-2140.5022249901
gdb_62512,CC1(C)C(C=O)C1(C)O,1.91571,1.29753,1.12941,2.8461,82.0,-0.2389,-0.0168,0.2221,1257.6989,0.178418,-424.231323,-424.220783,-424.219839,-424.266037,39.257,-1990.135380865,-2002.185436192,-2014.04033622,-1849.03684467
gdb_124302,CC(=O)Cc1cnoc1,4.69425,0.93066,0.81602,5.2414,70.68,-0.2502,-0.0238,0.2265,1367.1206,0.123098,-437.899732,-437.891253,-437.890309,-437.934339,29.878,-1634.14011253,-1643.040072677,-1651.92999268,-1526.0937303831
gdb_113660,CCC1CC1C(=O)CO,3.40493,0.83019,0.75806,3.286,81.33,-0.263,-0.0244,0.2386,1592.1105,0.180833,-424.23883,-424.228829,-424.227885,-424.274436,36.36,-1994.8460909281,-2007.2343736061,-2019.0892736341,-1854.3072927611
gdb_75794,CC1C(=N)OC11CCC1,3.03026,1.30077,1.08202,2.8318,80.49,-0.2552,0.0313,0.2865,1188.2208,0.171042,-403.150108,-403.141513,-403.140569,-403.183438,32.942,-1927.243918849,-1939.625926437,-1950.8878304601,-1791.9103078371
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_86109,CC1=CC2OC2C(O)C1,2.51135,1.51102,1.04731,1.6596,77.04,-0.236,0.0,0.236,1166.8484,0.15938,-423.024777,-423.016392,-423.015447,-423.057527,32.562,-1860.868526865,-1872.493758599,-1883.162039108,-1731.908524766
gdb_52506,CC#CC(=O)C#CC#N,3.02622,0.6784,0.55609,5.379,89.18,-0.2875,-0.1149,0.1726,1846.5507,0.075014,-398.316271,-398.306854,-398.30591,-398.353274,30.451,-1405.374176472,-1410.13194971,-1416.649885693,-1325.829253105
gdb_2374,CC(=O)C1CC1O,4.71503,2.07231,1.76569,3.2276,58.7,-0.2418,-0.0222,0.2196,754.2813,0.123643,-345.663783,-345.656536,-345.655591,-345.695086,26.572,-1442.3802647291,-1451.164135711,-1459.461687218,-1344.137455689
gdb_123360,C#CCCn1ncnn1,7.15136,0.77191,0.73214,2.4879,73.33,-0.2794,-0.0298,0.2496,1475.0734,0.113274,-412.940031,-412.931902,-412.930958,-412.974206,28.477,-1486.624669301,-1494.855077345,-1503.152001343,-1384.580410739
gdb_51139,N=C1NC2CC12OC=O,3.16654,1.2613,0.98766,4.9172,68.58,-0.2521,-0.0049,0.2472,1150.7105,0.111405,-453.912895,-453.904773,-453.903829,-453.946365,29.617,-1493.795842153,-1502.03064276,-1510.327566758,-1391.41335624
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_4861,Cc1cnc([nH]1)OC,6.71554,1.29729,1.10227,2.2702,68.49,-0.1927,0.052,0.2446,1072.0308,0.131271,-379.963326,-379.955241,-379.954297,-379.995852,28.723,-1565.623032329,-1574.7696035131,-1583.660151025,-1458.660358225
gdb_104514,CN1CC1(CO)CC#N,2.2869,1.17701,1.04562,4.6494,76.13,-0.2365,0.0305,0.2669,1253.4141,0.157812,-419.181982,-419.172181,-419.171237,-419.216861,35.491,-1798.640969371,-1809.3770208521,-1820.04592887,-1670.656743767
gdb_118961,CCCC1(C)OCC1O,2.35643,1.04443,0.95863,2.1811,82.15,-0.2415,0.0654,0.3068,1428.1776,0.203293,-425.416017,-425.405343,-425.404399,-425.451882,38.944,-2105.6899081971,-2119.4329828061,-2132.4738748441,-1951.9426730891
gdb_23890,CCC(O)C(F)(F)F,3.26476,1.40623,1.23002,1.7687,50.22,-0.2903,0.0696,0.3599,999.7396,0.113789,-531.315374,-531.306787,-531.305843,-531.348852,30.454,-1384.0376154541,-1391.9799968671,-1400.2775483741,-1284.4676248791
gdb_103366,OCC1(O)C2OC1C=C2,3.33706,1.43349,1.28141,2.1807,67.82,-0.2344,0.0024,0.2368,1012.8919,0.135378,-458.900115,-458.892315,-458.891371,-458.932135,30.991,-1646.3087670581,-1656.52335856,-1666.006274568,-1530.005621489
gdb_5601,c1[nH]c(c(n1)CO)O,3.67577,1.93324,1.30592,2.1287,59.31,-0.1959,0.0419,0.2379,874.4866,0.109269,-415.888941,-415.881873,-415.880929,-415.920235,26.581,-1382.6125425151,-1390.619557355,-1398.324112857,-1287.991715423
gdb_78986,CC1C2C3C4C3C2(C)N14,2.68686,1.95615,1.49724,1.4046,81.43,-0.2132,0.0842,0.2974,968.6592,0.171359,-365.928594,-365.920993,-365.920049,-365.960052,31.138,-1924.917742986,-1937.9241220291,-1949.186026052,-1788.6654587981
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_103505,CC1(CO)C=CC2CN12,3.00132,1.37278,1.22828,0.5687,79.66,-0.2193,0.0148,0.2341,1104.3618,0.17071,-403.122273,-403.113574,-403.11263,-403.155103,33.918,-1909.7772058341,-1922.0939524861,-1933.355856509,-1774.129840322
gdb_706,C1OC1C1CO1,8.58988,2.85701,2.76639,1.903,45.96,-0.2647,0.0726,0.3373,507.0283,0.096139,-306.31359,-306.308102,-306.307158,-306.34263,19.299,-1126.821676354,-1134.043049926,-1140.562868436,-1049.656894624
gdb_97287,CN=CN(CC#C)C=O,1.85592,1.20196,0.77591,3.5529,81.04,-0.2502,-0.0236,0.2266,1459.9265,0.133157,-417.991372,-417.981384,-417.98044,-418.027365,34.405,-1679.374098795,-1688.215700605,-1697.698616613,-1565.459879989
gdb_97019,CN=C1CC=CC(=O)O1,2.70231,1.44344,0.97125,3.3215,75.61,-0.2606,-0.0591,0.2016,1178.1765,0.124016,-437.937453,-437.929099,-437.928154,-437.971361,29.89,-1657.8103795191,-1666.7887782911,-1675.678070785,-1549.3253685811
gdb_100918,CCC(C=O)C(O)CO,2.30085,1.0067,0.74267,2.6807,75.8,-0.2559,-0.0315,0.2244,1539.8424,0.179209,-461.36615,-461.355225,-461.354281,-461.403132,38.523,-1938.0646840451,-1949.8725208981,-1961.7274209261,-1798.1333145901
gdb_16453,OC12CC1N1CCC21,4.17736,1.93814,1.72195,2.5455,67.11,-0.2103,0.0733,0.2837,808.5168,0.143095,-363.780849,-363.774175,-363.773231,-363.811198,27.099,-1599.72124388,-1610.642410516,-1620.125954033,-1485.0151087161
gdb_113982,COC1CC1CCC#C,3.70758,0.68515,0.62105,1.8215,86.24,-0.246,0.0602,0.3062,1833.169,0.179724,-387.03103,-387.020681,-387.019737,-387.067269,37.236,-2001.125573491,-2013.2961105461,-2025.151010574,-1861.2400121931
gdb_121612,[NH3+]CCOC(=O)C([O-])=O,2.72684,1.25061,0.99957,7.6074,62.39,-0.2587,-0.0356,0.2231,1185.6951,0.123867,-512.204976,-512.195966,-512.195021,-512.239359,31.762,-1552.3317642001,-1560.8972620501,-1569.7865545441,-1443.6327726931
gdb_92048,CC1OC2CC2C=C1C,2.70397,1.50999,1.06628,1.1602,85.69,-0.2225,0.0201,0.2426,1189.0404,0.182641,-387.088249,-387.079653,-387.078709,-387.121118,33.975,-2037.0310109621,-2050.301571294,-2062.156471322,-1895.030744334
gdb_10877,CC12NC(C1O)C2O,2.77499,2.0107,1.7105,3.0238,64.79,-0.2463,0.0669,0.3132,853.4265,0.141969,-400.930583,-400.922917,-400.921973,-400.961996,29.819,-1557.004823723,-1567.302873922,-1576.786417439,-1442.710334463
gdb_126596,CCCCn1cccn1,5.19998,0.69374,0.6677,2.2428,85.8,-0.2355,0.0267,0.2622,1768.645,0.184217,-383.301761,-383.292556,-383.291612,-383.337185,33.297,-2010.136602731,-2023.0243825731,-2034.879282601,-1869.379431432
gdb_67735,OC12C=CC3(O)C1OC23,3.03387,1.91427,1.35305,3.1719,64.5,-0.2265,-0.0156,0.2109,901.9321,0.110322,-457.664833,-457.657435,-457.656491,-457.69602,29.88,-1499.0098144341,-1507.6995590661,-1515.9964830641,-1395.55491564
gdb_95368,CC1CCC2COCC12,2.49451,1.56169,1.11692,1.6567,83.64,-0.2443,0.0712,0.3154,1173.8291,0.209401,-388.317021,-388.30887,-388.307926,-388.349605,32.635,-2180.2448799961,-2195.5717873211,-2208.612679359,-2024.6948115311
gdb_98028,CNC(=O)C#CC1CC1,5.72537,0.59709,0.56674,3.8297,88.8,-0.2459,-0.0123,0.2336,1981.6288,0.146553,-401.939771,-401.929692,-401.928747,-401.977173,34.384,-1795.59817823,-1805.271856974,-1815.347141478,-1676.190745638
gdb_143,N#CC1CN1,17.10357,3.50921,3.35299,2.8377,40.21,-0.2775,0.0076,0.2851,386.5557,0.069125,-226.107205,-226.102575,-226.10163,-226.134578,15.572,-877.304645175,-882.398135728,-887.138966223,-821.487719625
gdb_30387,CN=c1cc([nH]cn1)O,3.97461,1.13076,0.88511,4.939,80.31,-0.1939,-0.0113,0.1825,1262.3489,0.125246,-434.101922,-434.093485,-434.092541,-434.135208,31.062,-1600.141047401,-1609.066735417,-1617.95665542,-1490.905535699
gdb_105167,OCC1(NC1C#N)C=O,2.2992,1.38841,1.01812,1.7923,67.45,-0.2813,-0.0673,0.2141,1144.3614,0.111249,-453.9298,-453.920818,-453.919873,-453.964081,31.456,-1504.403881798,-1512.0990246651,-1520.395321154,-1402.530305684
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_123100,CC[NH2+]CCCC([O-])=O,2.56576,0.88295,0.68971,6.579,80.27,-0.2357,0.0368,0.2725,1665.7035,0.194129,-441.526194,-441.515987,-441.515043,-441.562557,36.432,-2026.222795946,-2039.3697370051,-2051.817633038,-1879.1654342871
gdb_119773,CCCC1=NC(C)CO1,3.7666,0.82693,0.71453,0.9552,84.39,-0.2391,0.0329,0.272,1679.0545,0.193888,-404.387095,-404.377102,-404.376158,-404.423341,35.629,-2075.612774318,-2088.894629812,-2101.342525845,-1928.738017778
gdb_86427,CN1CC(O)C2OCC12,2.27386,1.76073,1.17527,3.0086,74.07,-0.2105,0.0576,0.2681,1095.0655,0.171761,-440.248065,-440.239578,-440.238634,-440.281027,32.393,-1852.036965199,-1864.48611625,-1875.748020273,-1716.216407203
gdb_123037,COCCOC1CC1C,2.93039,0.79598,0.69951,1.1461,84.24,-0.2404,0.0902,0.3306,1738.7372,0.203047,-425.390892,-425.380098,-425.379153,-425.428536,37.993,-2089.9237445721,-2103.591518101,-2116.63178263,-1937.2928479751
gdb_41627,C1CC2C1CC1CCC21,2.59264,1.70957,1.41223,0.2181,86.91,-0.2726,0.0698,0.3425,1052.1163,0.20977,-351.145163,-351.137711,-351.136767,-351.177168,31.086,-2209.0782910371,-2224.8444546621,-2237.8853467,-2053.4209185331
gdb_17786,CCOC1C2CC1O2,6.07138,1.12793,1.09866,1.9455,68.97,-0.2366,0.0772,0.3138,1141.2566,0.152806,-384.859738,-384.851973,-384.851029,-384.89254,28.633,-1661.1531199621,-1672.278227023,-1682.354766545,-1541.352866736
gdb_130350,NC1COC2=NNN=C12,3.1406,1.64976,1.16986,1.5808,66.43,-0.2298,-0.0108,0.219,997.9088,0.116589,-450.10499,-450.097704,-450.09676,-450.137252,27.174,-1453.462073669,-1462.220844291,-1470.517768289,-1349.961366718
gdb_42065,C1CC#CCOCC=C1,2.78969,1.48624,1.05423,1.3397,83.71,-0.2313,-0.0013,0.23,1149.2419,0.160211,-385.836214,-385.827853,-385.826908,-385.868879,32.127,-1879.219400061,-1890.8603195201,-1901.528600029,-1750.4620833691
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_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_28621,c1cc(ccc1C=O)N,5.07566,0.9966,0.83348,5.4128,87.59,-0.2168,-0.0425,0.1744,1307.9557,0.126298,-400.836268,-400.828555,-400.827611,-400.868325,29.895,-1730.9917341171,-1740.3729936671,-1749.26291367,-1621.6012276921
gdb_111668,OCC1C2CCC(=O)N12,2.49843,1.65517,1.26027,4.3914,70.89,-0.2547,-0.0192,0.2356,1036.5361,0.149153,-439.088492,-439.080606,-439.079662,-439.121018,30.268,-1752.2460914561,-1763.295269928,-1773.371181941,-1629.522901308
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_86243,CC1CC(C=O)C(C)O1,2.56798,1.20626,0.93689,2.511,79.73,-0.245,-0.0221,0.2229,1318.5751,0.1813,-424.254193,-424.24465,-424.243705,-424.289244,34.991,-2004.4865116951,-2017.162193495,-2029.016466014,-1863.5994460331
gdb_92530,CC1C2CCC2CC1O,2.20407,1.66485,1.35929,1.7027,83.6,-0.2526,0.0594,0.312,1102.0311,0.207333,-388.295403,-388.286566,-388.285622,-388.328416,35.013,-2166.6793904341,-2181.5758265851,-2194.616718623,-2011.3985233301
gdb_123312,C#Cc1cc2n(n1)CC2,6.60836,1.05338,0.9192,3.6399,84.61,-0.2219,-0.0012,0.2207,1218.2407,0.113997,-379.624352,-379.616942,-379.615998,-379.656397,27.994,-1586.084218292,-1594.767060325,-1603.063984323,-1483.3195793981
gdb_30528,c1nc(c(o1)N=CN)O,3.60227,1.08768,0.83582,3.0299,77.61,-0.1815,-0.0136,0.1679,1285.1975,0.101746,-470.04016,-470.032078,-470.031134,-470.072985,29.775,-1425.051603694,-1432.422324408,-1440.126252401,-1328.641748443
gdb_13561,CC(C=O)C1OC1C,2.85279,1.48839,1.11394,1.2857,68.83,-0.25,-0.0291,0.221,1100.0618,0.150585,-384.933444,-384.924221,-384.923276,-384.968389,32.027,-1707.4042983161,-1717.614497255,-1727.690409268,-1588.948796877
gdb_8661,COC(C)(C=O)C#N,2.56043,1.80675,1.40494,3.4694,62.26,-0.2802,-0.0593,0.2209,937.8406,0.114922,-399.8028,-399.793602,-399.792658,-399.836825,31.19,-1477.1624610901,-1484.722062013,-1493.01961352,-1377.87798711
gdb_50927,O=COC(C#C)C1CO1,2.24663,1.15743,0.80149,2.1864,69.11,-0.2812,-0.0087,0.2725,1353.7599,0.108908,-457.710303,-457.701087,-457.700143,-457.745915,31.531,-1527.5426486641,-1535.0915819341,-1543.388505932,-1426.8644771951
gdb_35664,C#CC1CCC(C1)C#C,4.31722,0.89003,0.77703,0.501,88.39,-0.2538,0.0458,0.2996,1453.1153,0.158524,-348.704176,-348.695069,-348.694124,-348.739355,34.529,-1933.0402194821,-1944.2136447361,-1954.881925245,-1806.116484088
gdb_35719,N#CC1COC1C1CC1,2.34081,1.39497,0.97056,2.9171,76.5,-0.2661,0.0197,0.2858,1223.8456,0.147977,-401.927396,-401.918868,-401.917924,-401.961683,30.897,-1787.832754355,-1798.479699558,-1808.555611571,-1666.470631228
gdb_50759,C1COCC=CN1C=O,3.4107,1.18139,0.91536,2.6258,78.63,-0.2234,-0.0087,0.2147,1241.1539,0.149533,-439.106809,-439.098784,-439.09784,-439.139781,30.077,-1763.740173809,-1774.70212853,-1784.778040543,-1641.296852675
gdb_115088,COC1CN=CNC1=O,2.42889,1.618,1.17602,0.7024,70.96,-0.2477,-0.0251,0.2226,1073.4555,0.137092,-455.177082,-455.168683,-455.167739,-455.210473,30.464,-1659.232942422,-1669.071028524,-1678.553944532,-1543.429921526
gdb_85548,OC1CC(=O)CC2OC12,2.28576,1.79841,1.26826,3.9162,67.45,-0.2475,-0.0219,0.2256,1009.5148,0.136491,-458.970967,-458.963242,-458.962298,-459.003547,29.781,-1690.7690347261,-1701.030689403,-1710.513605411,-1574.8172941971
gdb_30953,CNC1=C(C)NC(=N)O1,2.37908,1.40477,0.93302,3.2936,78.26,-0.1839,0.0361,0.22,1266.6497,0.147347,-435.291508,-435.281966,-435.281022,-435.32613,34.343,-1718.7653487611,-1728.7747448201,-1738.850656833,-1596.997227311
gdb_71659,CC12CC3C4C1N4C3C2,3.0317,1.84399,1.82319,1.8149,79.56,-0.2239,0.0852,0.3091,894.8426,0.174395,-365.990034,-365.983533,-365.982588,-366.020333,28.417,-1963.471895946,-1977.1685348891,-1988.429811403,-1826.4923288271
gdb_63860,CC1(C)OC2CC12C#N,2.35118,1.58588,1.2713,2.8778,76.93,-0.2586,0.0119,0.2706,1065.7917,0.145904,-401.934535,-401.925808,-401.924864,-401.96742,33.324,-1792.312541106,-1802.8346120181,-1812.910524031,-1670.070650361
gdb_31129,CCc1c(coc1C)C,1.88365,1.67569,0.95986,0.8028,86.36,-0.2024,0.0305,0.2329,1296.0327,0.181331,-387.142633,-387.132654,-387.131709,-387.177662,36.163,-2071.157460418,-2083.5601758031,-2095.414448322,-1930.5126132301
gdb_102548,CCC(CO)C1(C)CO1,1.83302,1.35441,0.9572,1.5062,81.6,-0.2534,0.0737,0.3271,1370.5864,0.203069,-425.406092,-425.395259,-425.394315,-425.442269,39.56,-2099.4618813721,-2113.10518205,-2126.1460740881,-1945.910429072
gdb_131570,c1c(cn[nH]1)C#CCO,7.0019,0.62348,0.59617,2.4642,81.94,-0.2237,-0.0029,0.2208,1789.7829,0.113816,-416.790684,-416.782134,-416.78119,-416.825704,29.872,-1553.7831925171,-1561.7500467811,-1570.046970779,-1452.6293692261
gdb_50285,O=CC1NC2CC12C=O,2.54204,1.31997,1.00924,3.2435,72.0,-0.2429,-0.0415,0.2014,1161.8829,0.122626,-437.848978,-437.840609,-437.839665,-437.882783,30.171,-1602.291520744,-1611.260506881,-1620.150426884,-1493.7418763791
gdb_35409,N#CC1NC2C3NC3C12,3.07887,1.62837,1.34596,5.7464,72.11,-0.2336,0.0229,0.2565,956.8935,0.126301,-396.844655,-396.837672,-396.836728,-396.876075,27.715,-1575.379542261,-1585.218255872,-1594.108175875,-1465.229122437
gdb_19081,CN1C2C3C(O)C3C12,3.01672,2.45774,1.70632,1.7993,68.38,-0.213,0.0569,0.2699,805.315,0.140955,-363.741205,-363.733575,-363.732631,-363.773139,29.051,-1574.844277084,-1585.165545116,-1594.649088633,-1461.132743685
gdb_33301,N#CC#CC12CC1OC2,6.08808,0.71901,0.683,4.3121,85.61,-0.2571,-0.0503,0.2068,1553.8637,0.100854,-399.48957,-399.481799,-399.480855,-399.522541,28.383,-1513.7782387491,-1521.3459972891,-1529.049925282,-1418.332237322
gdb_68270,CC12CC(O1)C2(O)C#N,2.49012,1.49969,1.45302,3.5248,69.46,-0.277,0.0125,0.2896,995.6991,0.122459,-437.832886,-437.824731,-437.823787,-437.865257,31.338,-1592.193645916,-1601.296918979,-1610.186838982,-1482.744153645
gdb_131212,OC1=CC(=NN1)C1CN1,5.80072,0.94097,0.8591,3.8709,72.01,-0.2151,0.0265,0.2416,1304.2085,0.126614,-434.056138,-434.048188,-434.047244,-434.089127,29.692,-1571.411175345,-1580.642460244,-1589.532380247,-1461.98929347
gdb_67306,OC12C3OC1C3C21OC1,3.25676,1.60969,1.32792,1.5244,64.66,-0.2383,0.0663,0.3046,945.7082,0.110977,-457.630042,-457.623017,-457.622073,-457.661244,27.967,-1477.1781488151,-1486.101954304,-1494.398878302,-1373.7326626561
gdb_11217,O=CC1COC(=O)N1,3.66282,1.7939,1.42217,5.394,54.4,-0.269,-0.0529,0.2161,845.9481,0.096206,-435.789161,-435.782244,-435.7813,-435.820974,24.34,-1332.2706329901,-1339.483848945,-1346.595408442,-1244.713047202
gdb_74514,CC1=NC2(CC2O1)C=O,4.2036,1.18432,1.04147,2.8965,70.93,-0.2471,-0.0294,0.2177,1146.0402,0.123149,-437.904554,-437.896498,-437.895554,-437.937255,29.797,-1637.1659609281,-1646.3313573821,-1655.221277385,-1527.923546627
gdb_13013,OC1C=CC2CC12O,2.67651,2.51335,1.68783,1.5697,64.81,-0.2336,0.0029,0.2364,804.0996,0.130472,-383.722849,-383.715611,-383.714667,-383.753778,28.63,-1575.5966603751,-1585.2753591911,-1594.165906703,-1467.9920445641
gdb_33232,CCCNc1cc[nH]c1,5.9263,0.68065,0.61889,1.3301,86.87,-0.1696,0.058,0.2276,1828.0646,0.183832,-383.300429,-383.290892,-383.289948,-383.335418,35.413,-2009.300760743,-2021.980207597,-2033.835107625,-1868.270623029
gdb_116866,CC(C#C)C#CCCO,3.28581,0.60028,0.52551,0.8601,86.74,-0.2486,0.0375,0.2861,2075.7562,0.155732,-385.823117,-385.812113,-385.811168,-385.860954,38.192,-1871.0009146881,-1880.9833278601,-1891.651608369,-1745.4890745441
gdb_91016,CC12NC1C1CC(O)C21,2.6709,1.6294,1.36988,3.2813,78.12,-0.223,0.0674,0.2903,1034.9628,0.172086,-403.08603,-403.078238,-403.077293,-403.117811,31.98,-1887.034397147,-1899.9202944621,-1911.181570976,-1750.7287746941
gdb_51506,C1C(=O)N(C=N1)CC=O,3.28216,1.10023,0.87612,1.0265,67.97,-0.2559,-0.0497,0.2062,1255.842,0.112033,-453.994037,-453.985814,-453.98487,-454.028283,28.601,-1544.713177431,-1552.884599629,-1561.181523627,-1442.817638502
gdb_6135,CC1CC(C)(C)C1O,2.97848,1.66317,1.39387,1.3113,78.07,-0.2508,0.0693,0.3202,1036.1127,0.198369,-350.20552,-350.19606,-350.195116,-350.238717,36.211,-2014.125049935,-2027.7413677261,-2040.189891268,-1868.0867628921
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_105679,COC1(COC1C)C=O,1.92522,1.57032,1.18864,2.719,72.4,-0.2496,-0.0408,0.2089,1153.8533,0.155651,-460.138178,-460.128298,-460.127354,-460.173518,34.664,-1795.3528222111,-1806.039300481,-1816.708208499,-1667.76204475
gdb_61222,CC1(CN1)C(N)CC#N,3.33047,0.96792,0.84268,6.2832,79.77,-0.2473,0.0423,0.2896,1397.4425,0.171094,-399.314445,-399.304687,-399.303742,-399.349437,36.169,-1869.491755543,-1881.143342655,-1892.404619169,-1734.8408743231
gdb_74754,CC1=CC2NC1C2(C)O,2.80977,1.50966,1.31106,0.6925,80.44,-0.204,0.0173,0.2213,1079.4263,0.170368,-403.10688,-403.098138,-403.097194,-403.13954,34.432,-1900.117959797,-1912.4077235621,-1923.669627585,-1764.363917755
gdb_120269,CCOC1C2OC2C1C,3.08396,1.06768,0.9359,2.5848,79.16,-0.2406,0.0809,0.3215,1358.7941,0.180426,-424.180485,-424.170961,-424.170017,-424.215376,34.827,-1958.234078323,-1970.9216827941,-1982.776582822,-1817.2466112211
gdb_9947,CC1C(C)C1(C)C=O,2.96367,1.45099,1.3267,3.2729,77.1,-0.2425,-0.0101,0.2323,1062.1259,0.174349,-349.017978,-349.008288,-349.007344,-349.052235,34.536,-1896.7833769711,-1908.4782622041,-1919.740793736,-1764.7812112401
gdb_123613,C1C2N1CC1=C2C=NN1,4.14948,1.53812,1.22363,1.6685,73.84,-0.2172,0.0177,0.2349,978.1362,0.129172,-396.913971,-396.907668,-396.906724,-396.944509,25.628,-1618.875956105,-1629.1413758361,-1638.031295839,-1508.172073343
gdb_89235,CC1CC2(O)C3CC2C13,2.94753,1.57506,1.24915,1.4011,81.83,-0.2515,0.0778,0.3294,1079.078,0.183835,-387.061102,-387.053254,-387.05231,-387.092886,32.375,-2019.9960241391,-2033.735961203,-2045.590861231,-1877.3149102461
gdb_33132,CCOc1c[nH]cc1C,3.04605,1.07556,0.80688,2.0968,83.34,-0.1854,0.057,0.2424,1447.6091,0.170381,-403.183773,-403.173989,-403.173045,-403.218815,35.44,-1948.369009334,-1960.004908721,-1971.266812744,-1814.10969373
gdb_89752,CN1CC2(CO2)C11CC1,2.48087,1.59431,1.16525,2.2865,79.99,-0.2043,0.0791,0.2834,1124.3638,0.169377,-403.078611,-403.069914,-403.06897,-403.11187,33.46,-1882.378907876,-1894.696909546,-1905.958813569,-1747.000743725
gdb_22193,CCCC(=NO)CC#C,1.62472,1.16685,0.69052,0.0832,84.33,-0.2454,0.0135,0.2588,1627.0177,0.166916,-403.082657,-403.071891,-403.070947,-403.119484,38.526,-1884.9178092901,-1895.9374948391,-1907.199398862,-1751.7785972511
gdb_27337,c1c(c(=O)nc([nH]1)N)N,3.32234,1.41352,0.99385,6.9357,73.55,-0.1938,-0.0042,0.1896,1116.2213,0.11552,-450.194511,-450.186557,-450.185613,-450.226553,31.099,-1509.637306858,-1517.976901468,-1526.273825466,-1405.998547927
gdb_35945,C#CC1CCOCC=C1,3.3373,1.13493,0.89344,1.0399,83.89,-0.247,0.0094,0.2564,1295.5745,0.159417,-385.850553,-385.841975,-385.841031,-385.88433,32.748,-1888.217251612,-1899.7220016181,-1910.390909636,-1760.157724928
gdb_57165,CC(=O)N(C)C(=O)C#N,3.22041,1.18645,0.87784,5.8437,69.41,-0.2674,-0.0776,0.1898,1244.9283,0.109777,-453.992156,-453.982394,-453.98145,-454.02967,32.631,-1543.5328330021,-1550.738518849,-1559.035442847,-1443.687993485
gdb_28584,NC1=CC=C(N1)C1CN1,4.6412,0.97711,0.84891,2.8536,80.91,-0.1829,0.0434,0.2263,1352.5206,0.150209,-398.12963,-398.121073,-398.120129,-398.163817,31.923,-1753.861299622,-1764.4894195551,-1774.565331568,-1632.076235429
gdb_20746,CC1=NNN=NC1=N,3.38653,2.43174,1.42771,2.6413,65.68,-0.243,-0.0646,0.1784,808.6864,0.096649,-390.917213,-390.910321,-390.909377,-390.94868,25.11,-1227.550048543,-1234.778324714,-1241.889884211,-1139.310987981
gdb_123185,CCCCCOC=NC,11.93386,0.38488,0.37808,2.9065,92.94,-0.2445,0.0283,0.2728,2946.7938,0.214674,-405.554583,-405.542814,-405.54187,-405.593801,39.861,-2180.370381796,-2194.3148867941,-2207.948774837,-2021.989620232
gdb_75080,CC1=NCC(=O)N1C=O,2.30312,1.79417,1.0213,4.0793,69.19,-0.2588,-0.0448,0.214,1096.2025,0.1121,-454.01634,-454.008171,-454.007226,-454.04932,29.367,-1558.7085106581,-1566.913818342,-1575.210114831,-1456.018545335
gdb_61695,CC(C#C)(C#C)OC=O,2.16398,1.25985,1.02772,4.152,75.0,-0.2733,-0.01,0.2634,1210.7269,0.106973,-420.564288,-420.554476,-420.553532,-420.59893,35.054,-1572.592774792,-1579.768340207,-1588.065264205,-1471.5619432651
gdb_29124,CC1=CC(O)=COC1=N,3.00679,1.39139,0.95676,3.0549,78.33,-0.1982,-0.0405,0.1577,1173.2123,0.124278,-437.919721,-437.911546,-437.910601,-437.952231,31.29,-1646.6833899311,-1655.774112814,-1664.663405308,-1537.321121411
gdb_100901,COC(C#N)C(N)CO,2.48248,1.03535,0.84056,5.5106,72.87,-0.2435,0.019,0.2625,1409.4013,0.157465,-456.326204,-456.315499,-456.314555,-456.36221,37.201,-1752.4657196061,-1762.633875442,-1773.30278346,-1624.9326729731
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_6910,CC1(CN1CC#N)C,4.79506,1.11754,1.04307,4.8364,73.53,-0.2483,0.0272,0.2755,1170.9432,0.152057,-343.97241,-343.963538,-343.962594,-344.005944,32.155,-1707.656556934,-1718.0870115321,-1728.163551054,-1588.2114738021
gdb_11240,NC1=NCC(O1)C#C,4.5969,1.49621,1.26969,1.3998,64.64,-0.2274,0.0212,0.2486,940.7449,0.107722,-378.706477,-378.698977,-378.698032,-378.738877,27.657,-1404.790593102,-1412.527151563,-1420.231079556,-1311.119814636
gdb_57868,CC(C=O)C(=O)N(C)C,2.13624,1.3275,0.94851,1.9789,78.49,-0.2431,-0.038,0.2051,1309.8946,0.16786,-440.324438,-440.313541,-440.312597,-440.361018,37.255,-1899.9617100561,-1910.898564417,-1922.16046844,-1766.411479622
gdb_86097,CC1OC(C)=NC1C#N,2.70302,1.36036,1.03317,4.3096,73.71,-0.2689,0.0005,0.2694,1176.902,0.135619,-418.051135,-418.042236,-418.041292,-418.085481,31.76,-1716.875919162,-1726.400878273,-1735.883794281,-1601.928193033
gdb_126122,CCC(=O)c1cnoc1,4.57579,0.95975,0.80115,3.1867,71.96,-0.2614,-0.0553,0.2061,1375.0597,0.123648,-437.903679,-437.895243,-437.894298,-437.937908,29.707,-1636.6168905531,-1645.543833587,-1654.433126081,-1528.333310004
gdb_27779,Cc1cc(oc(=O)c1)O,2.05077,1.75937,0.95254,3.4426,73.89,-0.2186,-0.0411,0.1775,1165.3016,0.112063,-457.843855,-457.835835,-457.834891,-457.876502,30.107,-1611.3477306321,-1619.647164666,-1627.9440886641,-1508.8089949781
gdb_51687,N=C1CCC(CC=O)O1,3.38241,0.97295,0.82115,2.5621,74.05,-0.2545,-0.0304,0.2241,1380.4158,0.147572,-439.119511,-439.110845,-439.109901,-439.154206,31.139,-1771.710793127,-1782.2705145791,-1792.346426592,-1650.34867
gdb_32269,c1cc(c(nc1)CO)N,2.93418,1.44959,1.01998,2.4632,79.73,-0.2088,-0.0163,0.1925,1137.6425,0.138934,-418.065346,-418.057497,-418.056553,-418.097513,30.791,-1725.793449561,-1735.977293122,-1745.46020913,-1609.478381321
gdb_125817,Cc1c(con1)CC=O,2.99916,1.19755,0.93395,2.6957,71.38,-0.2543,-0.0399,0.2143,1215.5701,0.122864,-437.896258,-437.887603,-437.886659,-437.930978,30.191,-1631.960146264,-1640.749664827,-1649.63958483,-1523.984672634
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_2545,CCN(CC)C=O,3.09652,2.08544,1.4242,3.7788,65.74,-0.2384,0.0333,0.2717,911.9146,0.159134,-327.010419,-327.001811,-327.000866,-327.044137,29.767,-1647.283916044,-1657.879405509,-1667.955945031,-1530.448015334
gdb_75549,CC1=CCOCC11CO1,2.46166,1.6889,1.116,1.3024,78.38,-0.2392,0.0105,0.2497,1110.7851,0.159303,-423.012913,-423.004634,-423.003689,-423.04567,31.797,-1853.4237600891,-1865.115507777,-1875.7837882861,-1724.468150553
gdb_82736,CC1C2OC3C2C=CC13,2.93737,1.91575,1.52638,1.5455,78.2,-0.2304,0.0078,0.2382,928.8294,0.162042,-385.870132,-385.86348,-385.862536,-385.900681,28.402,-1900.5032503231,-1913.216582663,-1923.885490681,-1770.418124587
gdb_122241,CCCNC1(CC1)C#N,2.78942,0.84941,0.72495,4.6615,84.41,-0.2354,0.0315,0.2669,1650.7362,0.181659,-383.263911,-383.253786,-383.252842,-383.29973,36.7,-1986.385387081,-1998.6958586431,-2010.550758671,-1845.876081837
gdb_90443,CC1CC2C(O)CC=C12,2.83139,1.34911,1.15866,1.4997,85.04,-0.2312,0.0164,0.2476,1169.0632,0.183205,-387.076851,-387.06839,-387.067446,-387.109646,33.574,-2029.87866338,-2043.2339374271,-2055.088837455,-1887.8319610861
gdb_109081,CCC1=CC2CCC2C1,4.00826,1.00496,0.91814,0.2881,92.2,-0.2241,0.0315,0.2555,1402.6619,0.207523,-351.16975,-351.16105,-351.160106,-351.203373,33.929,-2224.5068548201,-2239.4898872131,-2252.530779251,-2069.8647918781
gdb_103666,CCC1(C)CC(C1)C#C,3.60145,0.87825,0.82705,0.9651,92.86,-0.2519,0.0523,0.3041,1519.7467,0.203553,-351.123649,-351.113423,-351.112479,-351.158555,39.08,-2195.578062411,-2209.6035160701,-2222.644408108,-2041.741093516
gdb_4187,CC1C2N1CC2=NO,4.32119,1.42625,1.36163,1.1958,69.39,-0.2278,0.0013,0.2291,957.7303,0.129956,-379.828433,-379.820845,-379.819901,-379.860187,28.636,-1480.9764607921,-1490.4349039491,-1499.325451461,-1373.52934974
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_116078,CCC1CNCC(=O)C1,3.01718,1.02847,0.82519,2.6791,82.81,-0.2111,-0.0129,0.1981,1446.0257,0.195518,-404.376659,-404.367399,-404.366454,-404.410984,34.949,-2069.0640903941,-2082.805909985,-2095.253178509,-1920.983889065
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_47059,O=C1COC2CCC2O1,3.54443,1.42398,1.12546,3.9064,68.6,-0.2507,0.0082,0.259,1064.482,0.137368,-458.981965,-458.974659,-458.973715,-459.01404,28.116,-1697.6703787081,-1708.194959656,-1717.6778756641,-1581.4017461341
gdb_18054,C1OC2CCCCC12,3.30383,2.07308,1.52606,1.6752,73.76,-0.2393,0.0826,0.3219,896.2383,0.180584,-349.006566,-348.999643,-348.998699,-349.037636,27.58,-1889.6222442631,-1903.053446899,-1914.315978431,-1755.620207349
gdb_24212,C1C2CN1C1=NC=CN21,4.17907,1.72267,1.48201,4.8556,73.38,-0.2122,0.0234,0.2357,883.7629,0.128734,-396.89026,-396.884258,-396.883314,-396.920951,24.573,-1603.997090206,-1614.451390146,-1623.341310149,-1493.389216321
gdb_20181,C1C2C3C1OCCN23,3.3494,2.67983,2.03349,0.981,66.54,-0.2193,0.0863,0.3056,725.9958,0.145552,-363.809371,-363.803475,-363.802531,-363.839059,24.396,-1617.6190555781,-1629.028424216,-1638.511967733,-1502.4981369651
gdb_76219,CC1=CC2CC2(C)C1O,2.56272,1.49897,1.16646,1.3403,84.28,-0.2229,0.0168,0.2396,1157.0042,0.181794,-387.097526,-387.088333,-387.087389,-387.130735,35.7,-2042.8524119551,-2055.7483494141,-2067.603249442,-1901.0654983871
gdb_69258,CC12CC1C(=O)OCC2,2.67168,1.53585,1.14775,4.6744,75.43,-0.253,0.0086,0.2616,1105.8479,0.16031,-423.062897,-423.054771,-423.053826,-423.095596,31.468,-1884.7891699451,-1896.5769265101,-1907.2452070191,-1755.7971648871
gdb_113448,COC1CC11CC(O)C1,3.08543,0.9754,0.85386,1.6674,79.74,-0.2345,0.0726,0.3071,1422.8302,0.180812,-424.180823,-424.171324,-424.17038,-424.21533,35.607,-1958.446176365,-1971.1494685611,-1983.004368589,-1817.2177458071
gdb_69654,CC12CC3(CCO3)C1N2,4.10381,1.16234,1.08108,2.4612,79.47,-0.2365,0.0742,0.3107,1198.9769,0.171081,-403.096533,-403.088181,-403.087236,-403.129665,32.139,-1893.6251241741,-1906.1596164491,-1917.420892963,-1758.1672663801
gdb_45355,O=C1OC2CCC(=O)C12,2.46711,1.80394,1.22836,4.5407,65.02,-0.2616,-0.0462,0.2154,985.7025,0.11362,-457.821214,-457.814142,-457.813198,-457.85315,26.769,-1597.1402993631,-1606.0346119291,-1614.331535927,-1494.1554048101
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_66231,C1CC1(CCCC#N)O,4.471,0.62475,0.6082,3.386,80.17,-0.2694,0.0333,0.3027,1839.1552,0.169501,-403.152508,-403.142626,-403.141682,-403.188182,35.938,-1928.7499404491,-1940.3243439541,-1951.586247977,-1794.8872105331
gdb_20705,CC1=NC=NOC1=N,3.37835,2.41089,1.41904,1.1967,64.39,-0.2594,-0.0883,0.171,814.56,0.095589,-394.762698,-394.755827,-394.754883,-394.793987,25.004,-1291.465605247,-1298.707686616,-1305.819246113,-1203.475038249
gdb_91936,CC1CC2CC2C1(C)C,2.09657,1.63284,1.25526,0.2221,91.07,-0.2574,0.077,0.3344,1185.2863,0.229628,-352.364511,-352.355214,-352.35427,-352.39761,37.981,-2346.378515255,-2362.7640302631,-2376.990914311,-2178.036675825
gdb_1116,CC(=O)NC(=O)N,5.68971,1.76256,1.37597,6.0988,52.35,-0.2467,-0.004,0.2427,837.6449,0.100878,-377.842223,-377.834389,-377.833445,-377.874949,26.787,-1257.144628001,-1263.781790694,-1270.8939777,-1172.5495122021
gdb_26016,c1c(nc[nH]1)NC(=O)N,5.1261,1.00298,0.83959,1.3982,69.55,-0.1967,0.0318,0.2285,1285.3558,0.115559,-450.206978,-450.198989,-450.198044,-450.23991,29.963,-1517.460461561,-1525.778093356,-1534.074389845,-1414.38018564
gdb_165,c1c[nH]nc1,9.66859,9.44683,4.77821,2.2277,39.17,-0.2438,0.0239,0.2677,284.6224,0.071284,-226.144377,-226.140644,-226.1397,-226.170637,13.255,-900.630409723,-906.286775849,-911.028233853,-844.115066656
gdb_25256,c1c[nH]c2c1CNC2=O,3.27238,1.66409,1.11078,3.01,74.04,-0.2189,-0.0048,0.214,1014.9598,0.116569,-416.884713,-416.877597,-416.876653,-416.916788,27.044,-1612.787236278,-1621.653938448,-1629.950862446,-1509.7853989821
gdb_127680,CN1N=CNC(=O)C1=N,2.54646,1.86964,1.08537,3.6415,72.9,-0.2164,-0.0393,0.1771,1039.8282,0.114811,-450.160052,-450.152179,-450.151235,-450.192698,28.952,-1488.013974227,-1496.404397066,-1504.701321064,-1384.754230732
gdb_100385,CC(CO)(CC=O)C=O,2.69387,1.11285,0.98898,3.1793,71.95,-0.252,-0.0391,0.2128,1261.6824,0.155385,-460.178737,-460.168602,-460.167658,-460.213788,36.172,-1820.8039597421,-1831.3304232171,-1841.999331235,-1693.0318321801
gdb_2530,CCC(CO)C#C,2.97259,2.07067,1.29638,1.3403,66.08,-0.2611,0.0549,0.316,933.0347,0.145877,-309.684774,-309.675988,-309.675044,-309.717777,31.119,-1591.885538997,-1601.4814066251,-1610.965577651,-1481.5945571571
gdb_98588,CCC(=O)C1C(O)C1O,2.99262,1.03431,0.99815,3.4416,73.96,-0.2384,-0.0318,0.2066,1311.3316,0.156718,-460.166603,-460.157011,-460.156067,-460.201587,35.386,-1813.1897655361,-1824.0569663981,-1834.7258744161,-1685.3755948711
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_38917,C1C2NC22C=CCCC12,3.0637,1.65853,1.20714,1.7061,85.61,-0.2234,0.0144,0.2378,1056.8509,0.174472,-365.992053,-365.984952,-365.984008,-366.023236,29.666,-1964.738836617,-1978.0589701601,-1989.320874183,-1828.313987454
gdb_11352,CC1OCC(CO)=C1,4.16541,1.30969,1.06172,2.3334,71.21,-0.2254,0.0249,0.2502,1125.4004,0.152739,-384.94041,-384.931827,-384.930883,-384.973842,30.692,-1711.77552601,-1722.387330709,-1732.463870231,-1592.370603454
gdb_65349,CC1(CN1C1CC1)C#C,3.01219,1.02849,0.99222,1.4406,87.74,-0.2305,0.0452,0.2756,1331.159,0.16828,-365.931722,-365.92223,-365.921286,-365.966064,36.071,-1926.880591138,-1938.7003506621,-1949.962254685,-1792.438042906
gdb_73779,CC1=C(C(=O)NC1=O)N,2.44309,1.67598,1.00055,3.2893,72.37,-0.2252,-0.0649,0.1602,1110.0581,0.1127,-454.044,-454.035143,-454.034199,-454.077751,31.871,-1576.065409598,-1583.83899109,-1592.135915088,-1473.859253714
gdb_84160,CC1=CC(O)C(=O)OC1,2.87914,1.35598,0.9792,4.1386,70.92,-0.2548,-0.0059,0.2489,1188.3474,0.135367,-459.005398,-458.996937,-458.995993,-459.038579,31.559,-1712.3747971051,-1722.174605158,-1731.6575211661,-1596.8001894851
gdb_104166,CC1OCC(C)(CO)O1,2.42154,1.3263,1.12204,1.659,74.5,-0.2524,0.0854,0.3378,1210.2539,0.181203,-461.375301,-461.365745,-461.3648,-461.40962,35.913,-1943.8070189041,-1956.4739155781,-1968.3281880971,-1802.2045929821
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_112541,CC1(O)CC(CO)C1=O,2.97724,1.09936,0.99087,2.7026,72.22,-0.239,-0.0375,0.2016,1271.7464,0.156714,-460.165179,-460.15543,-460.154486,-460.199918,35.78,-1812.2961927201,-1823.0648746691,-1833.733782687,-1684.3282823501
gdb_89854,OC1CC2(CC2)CC=C1,2.75654,1.33852,1.04009,1.7113,83.73,-0.2416,0.0167,0.2584,1210.9529,0.183915,-387.092573,-387.084253,-387.083309,-387.125131,33.555,-2039.7443598781,-2053.188112694,-2065.043012722,-1897.5489379511
gdb_111605,CCC1C2C3NC3CN12,2.70598,1.48724,1.27414,2.1729,81.51,-0.2113,0.0698,0.2811,1105.9392,0.184866,-383.216422,-383.208346,-383.207402,-383.249205,31.957,-1956.5856121801,-1970.1818496831,-1982.036749711,-1814.1711896121
gdb_108148,OCC12CC3OCC1C23,3.5548,1.24921,1.17084,1.1105,74.16,-0.2408,0.0617,0.3024,1111.424,0.160701,-422.989833,-422.982081,-422.981137,-423.022247,30.33,-1838.940852369,-1850.9632973,-1861.632205318,-1709.7700072461
gdb_84474,CC1C=CC2(CN12)C=O,3.93429,1.20523,1.04581,3.2054,78.47,-0.2322,-0.0258,0.2064,1167.775,0.147118,-401.940405,-401.932229,-401.931285,-401.973042,31.26,-1795.9960189361,-1806.8638473071,-1816.93975932,-1673.5985059591
gdb_10753,CC(O)(C=O)C1CC1,2.80108,1.7093,1.44391,1.3771,68.0,-0.2467,-0.0315,0.2152,960.2911,0.150788,-384.934519,-384.925574,-384.92463,-384.968117,32.708,-1708.0788704911,-1718.463516932,-1728.540056454,-1588.778114429
gdb_29954,Cn1cnc(nc1=O)O,3.42146,1.46482,1.03227,3.1754,66.48,-0.2651,-0.0496,0.2155,1071.2729,0.103245,-470.090394,-470.0829,-470.081956,-470.122685,27.354,-1456.5738908,-1464.313586806,-1472.017514799,-1359.828945743
gdb_54726,CC(=O)C1C2C3NC3C12,2.95534,1.47381,1.42433,4.0458,75.47,-0.2122,0.0152,0.2275,1008.1365,0.146454,-401.872232,-401.864183,-401.863239,-401.904894,31.132,-1753.2168478791,-1764.1643698931,-1774.240281906,-1630.835022627
gdb_38481,C1N2CC11CC3OC3C21,3.56796,1.70889,1.53667,2.734,75.2,-0.2238,0.0635,0.2873,906.4726,0.150444,-401.827017,-401.820849,-401.819905,-401.857128,26.713,-1724.8440284441,-1736.9718948871,-1747.0478069,-1600.861427733
gdb_124895,CC1(CO1)C1=CNN=N1,3.7427,1.25741,1.04338,2.7879,70.4,-0.2503,-0.0051,0.2452,1127.2478,0.1249,-434.04796,-434.040112,-434.039168,-434.080855,29.093,-1566.2794067431,-1575.57469756,-1584.464617563,-1456.798539022
gdb_118101,COCC(C)C1(C)CO1,2.88285,0.92643,0.80868,1.169,82.35,-0.25,0.0855,0.3355,1544.2532,0.202409,-425.400808,-425.38984,-425.388896,-425.437526,39.132,-2096.1461238161,-2109.704710779,-2122.745602817,-1942.934153885
gdb_30624,CNC(=O)c1cocn1,4.51389,1.04597,0.85377,2.6102,69.71,-0.2485,-0.0233,0.2252,1285.1388,0.114054,-454.010288,-454.002117,-454.001172,-454.043923,28.618,-1554.9108261901,-1563.114878856,-1571.411175345,-1452.631879262
gdb_43078,O=C1C2CC3CC1CC23,2.55282,2.00166,1.69066,3.1093,77.44,-0.2296,-0.0087,0.2209,901.3202,0.163442,-385.922184,-385.915805,-385.914861,-385.952668,27.258,-1933.1663487911,-1946.050991088,-1956.719899106,-1803.0404349701
gdb_38020,C1C2C=C3CC=CC3N12,3.51657,1.68909,1.34003,1.6716,81.78,-0.2189,0.0119,0.2308,968.3724,0.150708,-364.79043,-364.783881,-364.782937,-364.821064,27.447,-1838.5612094241,-1850.4506224471,-1860.52653446,-1715.1628195921
gdb_104084,CC1(CO)CC=CC1O,2.3556,1.40293,1.14277,1.594,78.96,-0.2473,0.0132,0.2605,1169.5853,0.181741,-424.230394,-424.220825,-424.219881,-424.264383,36.542,-1989.5524250041,-2002.21179157,-2014.066691598,-1847.998944784
gdb_46931,N=C1COC2CC3C2N13,2.62786,2.0988,1.56296,2.1569,72.31,-0.2484,0.001,0.2494,886.1244,0.138827,-417.960656,-417.954012,-417.953068,-417.991559,26.988,-1660.099532351,-1671.039524257,-1680.522440265,-1542.991292735
gdb_132912,NC1=CC(=N)OC=C1F,3.17738,1.37372,0.95955,3.6915,71.87,-0.1982,-0.0328,0.1654,1116.5564,0.101159,-477.996795,-477.989165,-477.98822,-478.02877,29.642,-1449.8840173511,-1457.538999642,-1465.242300126,-1353.33611012
gdb_66590,CC12C3C4OCC1C4N23,3.11812,1.86376,1.58694,1.3995,73.08,-0.2477,0.0754,0.323,903.1758,0.149926,-401.897358,-401.890649,-401.889705,-401.928148,27.47,-1768.9836390131,-1780.772023087,-1790.8479351,-1645.4271169131
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_14615,C(CNCC=O)C#N,14.72932,0.5883,0.5754,1.8046,67.48,-0.2588,-0.0373,0.2215,1779.1673,0.128944,-379.928944,-379.91982,-379.918876,-379.964292,30.062,-1544.048017891,-1552.5426072241,-1561.433154736,-1438.856174185
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_44912,O=C1NC2CC1C=CC2,2.72236,1.75609,1.53216,3.8001,75.89,-0.2294,0.0056,0.2351,940.5041,0.151913,-402.009278,-402.002495,-402.001551,-402.040146,28.192,-1839.214446293,-1850.9563947011,-1861.032306714,-1715.706869895
gdb_86571,CC1CC(C1[NH3+])C([O-])=O,2.79215,1.18701,0.90544,5.7847,75.38,-0.2488,0.0238,0.2726,1303.0423,0.171639,-440.313038,-440.303832,-440.302888,-440.347043,34.697,-1892.8081074561,-1904.8060795361,-1916.067983559,-1757.642041347
gdb_47122,C1C=C(CC(=O)N1)C#N,3.28823,1.16568,0.86972,4.8035,74.96,-0.2603,-0.0527,0.2076,1235.2417,0.114487,-416.871937,-416.863983,-416.863039,-416.905207,28.79,-1604.7701812941,-1613.1110309221,-1621.40795492,-1502.5182172531
gdb_107922,CCC12OC3C1C2C3O,3.89463,1.14142,1.09755,0.3652,74.78,-0.2248,0.0717,0.2965,1189.3897,0.158254,-422.956418,-422.948063,-422.947119,-422.98931,32.305,-1817.9726391341,-1829.616696138,-1840.285604156,-1689.101743313
gdb_60434,CC(O)CCCC(C)=O,4.42657,0.55009,0.51737,3.9088,83.51,-0.2403,-0.0065,0.2338,2190.8074,0.201559,-425.457727,-425.446086,-425.445141,-425.496545,40.589,-2131.863308587,-2144.9995819931,-2158.039846522,-1979.9691075561
gdb_92236,OC1CC2OC3CC3C12,2.75231,1.75128,1.36562,1.6904,73.37,-0.2245,0.0658,0.2903,983.5788,0.160697,-422.992278,-422.984862,-422.983918,-423.023904,30.215,-1840.4751118741,-1852.708399829,-1863.377307847,-1710.8097896591
gdb_119521,CCCC12CC1C=CC2,3.96103,0.92507,0.84179,0.2455,90.7,-0.2223,0.0252,0.2475,1486.5568,0.206478,-351.163634,-351.154629,-351.153685,-351.19749,35.101,-2220.669009776,-2235.4606519241,-2248.501543962,-2066.1731564311
gdb_22003,c1cncncc1=NO,3.51586,1.33788,1.02273,1.7906,79.42,-0.2276,-0.0756,0.152,1093.8596,0.102068,-432.826591,-432.819215,-432.818271,-432.858531,27.774,-1427.710986836,-1435.525356413,-1443.229284406,-1331.001809792
gdb_78826,CN1C2C3C2C1C3C#N,3.72723,1.3244,1.15643,4.0292,76.89,-0.2282,0.0348,0.263,1072.6875,0.136774,-380.808706,-380.80123,-380.800286,-380.840579,29.067,-1701.425392564,-1711.843924491,-1721.326840499,-1585.18186035
gdb_119933,CCOC1C(C)C1C#N,2.1213,1.22995,0.99199,4.0144,80.76,-0.2566,0.0311,0.2876,1325.6866,0.16909,-403.150016,-403.139925,-403.138981,-403.185673,35.772,-1927.1861880211,-1938.629442145,-1949.891346168,-1793.312790452
gdb_6773,CCC[NH2+]CC([O-])=O,4.85772,0.82876,0.80239,5.3928,68.55,-0.2473,0.0219,0.2692,1478.5416,0.165217,-402.234319,-402.225131,-402.224186,-402.269336,32.216,-1747.2592774331,-1758.3793644221,-1769.04827244,-1621.855368837
gdb_99813,CCC(C)(C#C)C(N)=O,1.79634,1.48867,1.27024,3.7174,80.53,-0.2447,0.0283,0.273,1178.0995,0.167105,-403.15281,-403.14174,-403.140795,-403.18903,40.081,-1928.9394481671,-1939.7683709801,-1951.029647494,-1795.4193381651
gdb_105474,CCC1(CCC1)C#CC,2.14872,1.08715,0.84276,0.2071,95.31,-0.2363,0.0579,0.2942,1525.4974,0.204156,-351.132001,-351.121315,-351.120371,-351.168944,38.517,-2200.819017579,-2214.5558170981,-2227.596709136,-2048.2602845171
gdb_94044,CC1CCN(CC#N)C1,3.34566,0.95692,0.8959,3.3311,82.94,-0.2286,0.0285,0.2571,1400.6833,0.18381,-383.290235,-383.280925,-383.279981,-383.325664,34.015,-2002.903933997,-2015.7258253941,-2027.580725422,-1862.1499002431
gdb_116191,CCC1COCC1(C)C,2.12294,1.33108,1.03561,1.6718,87.85,-0.2389,0.0726,0.3115,1334.0651,0.228524,-389.508786,-389.498482,-389.497538,-389.543633,38.995,-2300.236523467,-2315.9895094031,-2330.216393451,-2132.735546097
gdb_122395,CCCCC1CC(=O)O1,4.85752,0.62175,0.58525,4.1394,80.19,-0.2727,0.0134,0.286,1938.7085,0.181531,-424.269259,-424.259544,-424.2586,-424.3051,34.816,-2013.9405622891,-2026.5083125411,-2038.363212569,-1873.5492287371
gdb_30019,Cn1cnc2c1CCC2,3.06788,1.56377,1.06624,3.7397,82.51,-0.2008,0.0363,0.2371,1135.1456,0.162821,-382.118075,-382.110113,-382.109169,-382.150846,29.806,-1895.214604471,-1907.105272512,-1917.77418053,-1766.163613567
gdb_88137,CN1CC11CCNC1=O,2.5148,1.55254,1.14613,4.555,77.01,-0.2242,0.0257,0.25,1120.8302,0.160579,-419.220742,-419.212275,-419.211331,-419.253837,32.06,-1822.963218211,-1834.536366698,-1845.205274716,-1693.859516551
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_57022,CC(C#N)C1CCC1=O,2.46672,1.31332,0.90587,6.0393,76.85,-0.2534,-0.0327,0.2207,1271.3649,0.146287,-401.974997,-401.965803,-401.964859,-402.009634,33.05,-1817.702810264,-1827.9318344731,-1838.007746486,-1696.560315287
gdb_32019,CCc1[nH]c(=O)ncn1,3.9306,1.14794,0.89826,5.2577,73.22,-0.263,-0.0614,0.2016,1252.0213,0.126131,-434.14728,-434.1392,-434.138255,-434.181021,29.052,-1628.6036006231,-1637.7533093521,-1646.642601846,-1519.653605516
gdb_36623,N#CCOC12CC1CC2,5.18022,0.81764,0.77988,4.4514,77.69,-0.2662,0.0113,0.2774,1466.571,0.147032,-401.914516,-401.905958,-401.905014,-401.948771,31.387,-1779.750438435,-1790.378558368,-1800.454470381,-1658.36823502
gdb_129138,N=C1N=NN(C=O)N=N1,4.95009,1.20605,1.01407,2.9922,66.98,-0.272,-0.1134,0.1586,1061.7612,0.064704,-480.954091,-480.94707,-480.946126,-480.986014,25.122,-1061.905870304,-1067.275464817,-1073.200404795,-984.318147508
gdb_27740,Cc1[nH]c(c(n1)N)C=O,2.37897,1.44236,0.90363,2.4435,79.59,-0.205,-0.0347,0.1704,1236.8057,0.125104,-434.139995,-434.131164,-434.13022,-434.174544,31.759,-1624.032197558,-1632.710647028,-1641.600567031,-1515.589229723
gdb_23716,c1cc(ncc1O)F,5.85493,1.5072,1.19864,4.054,59.3,-0.2327,-0.0336,0.1991,887.6782,0.084836,-422.6859,-422.679748,-422.678804,-422.716127,23.625,-1307.589449002,-1314.394784107,-1320.913347599,-1226.065362249
gdb_112394,OCC1CC(=N)NC1=O,3.46957,1.1588,0.90059,2.1277,71.67,-0.2639,-0.0184,0.2455,1241.1826,0.137928,-455.203957,-455.195799,-455.194855,-455.2372,30.691,-1676.097246797,-1686.0865625681,-1695.5694785761,-1560.201354569
gdb_30299,OC1CNC2=C1N=CO2,3.0772,1.63432,1.14556,2.893,67.22,-0.2074,0.0072,0.2146,1008.5065,0.115217,-453.950638,-453.943419,-453.942475,-453.982739,27.366,-1517.4799143401,-1526.2813555741,-1534.578279572,-1414.238368606
gdb_87097,CC1CC1(C)C(=O)C#N,2.90348,1.15129,0.97023,4.4637,79.29,-0.2859,-0.0813,0.2046,1260.7157,0.145191,-401.96894,-401.959231,-401.958287,-402.003813,34.806,-1813.901988251,-1823.8078453251,-1833.883757338,-1692.9075853981
gdb_119671,OCCC12CC3C1CN23,3.75146,1.04049,0.9458,2.0059,79.4,-0.2297,0.0765,0.3062,1296.0421,0.171127,-403.044295,-403.035993,-403.035049,-403.077675,31.894,-1860.845309032,-1873.4111767571,-1884.67308078,-1725.5430734701
gdb_77194,CC1C(NC1C#N)C#C,3.53968,1.04247,0.89691,4.2169,79.77,-0.2562,-0.0004,0.2558,1287.391,0.135146,-380.826693,-380.817646,-380.816702,-380.860698,33.14,-1712.712396947,-1722.1451122351,-1731.628028243,-1597.8067139211
gdb_27575,Cc1cncc(n1)C#C,3.38979,1.2714,0.92992,0.5948,86.2,-0.2501,-0.0602,0.1898,1206.5601,0.112627,-379.693626,-379.685563,-379.684619,-379.726779,29.552,-1629.554276758,-1637.827355414,-1646.124279412,-1527.484917836
gdb_111908,CCC1N=C(C)NC1=O,2.25628,1.37953,0.90337,3.0142,78.23,-0.2404,-0.008,0.2324,1317.1788,0.159173,-419.279311,-419.270055,-419.269111,-419.313551,33.763,-1859.715792832,-1870.7938367181,-1881.462744736,-1731.3305889771
gdb_58497,CC(C)C1(C)NC1C=O,2.29031,1.15273,0.983,3.2561,83.67,-0.2447,-0.0265,0.2182,1344.5643,0.191481,-404.344861,-404.334408,-404.333464,-404.380289,38.455,-2049.110559212,-2062.1037605661,-2074.551656599,-1901.7225003101
gdb_7226,C#CCC(=O)C(=O)N,5.28208,1.19206,0.97823,1.6085,60.93,-0.2467,-0.0702,0.1766,1102.9574,0.092616,-398.612499,-398.603934,-398.60299,-398.64636,29.95,-1358.089490795,-1364.269199427,-1371.380758924,-1272.073067111
gdb_25419,c1c(=O)occ(n1)C=O,5.3315,1.06398,0.88697,2.4104,68.44,-0.2703,-0.1016,0.1687,1174.945,0.077375,-472.668431,-472.661325,-472.660381,-472.700534,25.541,-1353.0060403861,-1359.212731905,-1365.730667888,-1269.874275575
gdb_90929,CC12C3CC1C(O)CN23,2.4056,1.74665,1.48098,1.4184,77.48,-0.2382,0.0641,0.3023,1005.3241,0.172045,-403.118011,-403.110009,-403.109064,-403.150091,31.994,-1907.1027624761,-1919.8568829011,-1931.118159415,-1770.984765214
gdb_122008,CCCCC(C)COC,4.96784,0.49451,0.46785,0.9742,94.73,-0.2502,0.0866,0.3368,2479.393,0.249641,-390.696382,-390.684206,-390.683261,-390.734817,42.833,-2417.6120819171,-2433.9674764931,-2449.379725042,-2238.9916450671
gdb_84052,CC1C=C(C#N)C2OC12,3.537,1.2076,0.99799,4.7906,77.22,-0.2678,-0.0576,0.2101,1173.1612,0.124787,-400.755592,-400.74782,-400.746876,-400.787966,29.29,-1680.366818033,-1689.711054552,-1698.600974555,-1571.175231961
gdb_24563,c1ccnc[nH]cnc1,2.10084,2.09621,1.17693,2.5927,86.19,-0.1988,-0.0187,0.1801,1028.6044,0.126815,-396.928178,-396.920635,-396.919691,-396.960246,28.776,-1627.790976468,-1637.278285039,-1646.168205042,-1518.047182476
gdb_13090,CC1CCN1CC=O,4.31889,1.16292,1.00442,3.1302,72.86,-0.22,-0.0213,0.1988,1188.0966,0.163909,-365.045464,-365.036793,-365.035848,-365.079341,31.003,-1765.426918001,-1776.872054652,-1787.54096267,-1639.5636728171
gdb_10027,COC(C#C)C#CC,2.40245,1.38913,0.91519,1.8673,75.93,-0.2555,0.015,0.2705,1264.1747,0.126244,-346.522428,-346.512609,-346.511665,-346.558247,33.074,-1586.506531849,-1594.566257445,-1603.456804957,-1482.22645872
gdb_87945,OC1CC11COC(=N)N1,4.17554,1.0951,0.98358,4.4626,71.11,-0.2221,0.0601,0.2822,1200.9937,0.136562,-455.138238,-455.130025,-455.129081,-455.171148,31.372,-1634.8579828261,-1644.8127856021,-1654.29570161,-1518.7531301011
gdb_64025,CC1(O)CC=CC11CN1,2.13583,1.87724,1.38284,2.8754,80.12,-0.2268,0.0183,0.2451,1034.203,0.170885,-403.134772,-403.126146,-403.125202,-403.167369,34.304,-1917.6204408251,-1929.982995634,-1941.244899657,-1781.826865716
gdb_110248,CCN1C2C(C)C1C2=O,2.11563,1.55111,1.05136,2.1635,81.27,-0.2428,0.005,0.2478,1220.9612,0.1695,-403.095501,-403.086465,-403.085521,-403.129279,33.98,-1892.9775348861,-1905.082811005,-1916.344715028,-1757.925047906
gdb_74008,CC1=C2COC2(C)CC1,2.55571,1.53621,1.16819,1.7718,85.93,-0.224,0.0124,0.2365,1153.6385,0.182029,-387.074768,-387.065958,-387.065013,-387.10773,34.184,-2028.5715621331,-2041.7078355391,-2053.562108058,-1886.629653842
gdb_87624,CC1CC=CC11CC1O,2.46807,1.48828,1.14239,1.2244,84.96,-0.2181,0.0275,0.2456,1158.5417,0.182614,-387.086878,-387.078094,-387.07715,-387.120007,34.66,-2036.1706961231,-2049.3232847631,-2061.178184791,-1894.3335818351
gdb_17552,CC12CC1OC21CC1,3.22497,2.11621,1.64521,1.7424,71.92,-0.2222,0.0816,0.3039,860.251,0.15267,-347.747307,-347.739813,-347.738869,-347.778565,29.508,-1727.277508346,-1738.5732978551,-1748.649837377,-1606.7644048961
gdb_91419,CC1CC2CC(C2)C1O,2.4566,1.61155,1.25496,1.6215,84.01,-0.2532,0.0661,0.3193,1118.881,0.208337,-388.292166,-388.283799,-388.282855,-388.324486,34.311,-2164.6481438011,-2179.8395091821,-2192.88040122,-2008.9324129601
gdb_51927,O=CNCC#CC1CN1,4.7858,0.55438,0.54135,3.2687,81.7,-0.2408,0.0143,0.2551,2016.4799,0.135813,-417.969781,-417.960212,-417.959268,-418.007338,32.503,-1665.8255519761,-1674.9300800571,-1684.412996065,-1552.8927572461
gdb_104487,OCC1(C=O)C2CC1O2,2.78051,1.50338,1.14384,2.4645,68.65,-0.2457,-0.0426,0.2031,1065.6252,0.135007,-458.884734,-458.87675,-458.875806,-458.917417,30.449,-1636.6570511291,-1646.756180975,-1656.239096983,-1520.769944027
gdb_113110,OCC1CC(C1)NC=O,4.00054,0.72277,0.69737,2.8844,77.99,-0.2482,0.0313,0.2795,1652.6028,0.170641,-440.294275,-440.284628,-440.283683,-440.330017,34.623,-1881.0341560891,-1892.7553967,-1904.016673214,-1746.9580731131
gdb_33263,COCCn1ccnc1,5.69584,0.70209,0.67724,3.7775,78.05,-0.2227,0.0306,0.2532,1683.6025,0.160292,-419.227264,-419.218197,-419.217253,-419.262729,31.662,-1827.055831909,-1838.252474996,-1848.921383014,-1699.439326579
gdb_49466,O=CN1C2CC(=O)CC12,2.58634,1.52147,1.30139,4.2185,69.03,-0.2566,-0.0328,0.2237,1011.1104,0.124314,-437.910112,-437.902466,-437.901522,-437.942841,28.492,-1640.6536559501,-1650.076331094,-1658.966251097,-1531.428811901
gdb_80882,CC1C2CC1(C)C1CN21,2.45081,1.7286,1.42795,1.6353,85.18,-0.2222,0.0852,0.3074,1052.0857,0.195632,-367.161093,-367.153019,-367.152075,-367.192913,33.396,-2070.4703380631,-2084.9570108371,-2097.40490687,-1921.074250361
gdb_57184,CC(=O)C(O)C(C)(C)O,2.24449,1.3509,1.09257,2.7185,75.1,-0.2607,-0.023,0.2378,1223.106,0.177679,-461.391823,-461.380879,-461.379935,-461.42749,40.329,-1954.1747226021,-1965.970636784,-1977.825536812,-1813.418178812
gdb_119165,CCOC1(CC1)C1CO1,3.14539,1.00731,0.85339,1.642,79.21,-0.2347,0.0839,0.3186,1432.6012,0.180126,-424.175872,-424.166152,-424.165208,-424.211422,35.512,-1955.3393793061,-1967.903992013,-1979.758892041,-1814.7654406351
gdb_7830,OC1CCCC(O)C1,3.01202,1.63479,1.13555,2.8397,70.82,-0.2604,0.0732,0.3336,1062.6446,0.17836,-386.159742,-386.151625,-386.150681,-386.191715,31.886,-1849.0657100841,-1861.7470394651,-1873.009570997,-1715.374290125
gdb_81543,CC1C2CN1C21COC1,4.07066,1.22732,1.08007,2.6088,79.24,-0.2342,0.0739,0.3081,1169.5552,0.171402,-403.042848,-403.034855,-403.033911,-403.075293,31.16,-1859.937303509,-1872.6970715151,-1883.958975538,-1724.048347032
gdb_95548,CC1OCC=CC2CC12,2.37867,1.73392,1.1432,1.0,84.94,-0.2264,0.021,0.2474,1130.9185,0.184012,-387.083505,-387.075262,-387.074318,-387.116178,32.751,-2034.0541082661,-2047.546179275,-2059.401079303,-1891.930849874
gdb_82550,CC1C2CC3(CO3)CN12,2.96358,1.45055,1.32602,1.3205,77.97,-0.2206,0.0736,0.2942,1061.0683,0.171719,-403.110152,-403.102124,-403.101179,-403.142409,31.764,-1902.1711692451,-1914.9089744361,-1926.17025095,-1766.1642410761
gdb_105408,CCC1(COC1)CC=O,2.30686,1.24883,0.97924,3.7524,78.71,-0.2495,-0.0226,0.2269,1295.2039,0.180641,-424.212972,-424.203248,-424.202304,-424.248127,35.109,-1978.6199632061,-1991.182065877,-2003.0369659051,-1837.7981584801
gdb_120118,CCOC1C2NC(=O)C12,2.59159,1.4562,1.12765,3.6615,72.1,-0.2432,0.0072,0.2504,1123.4584,0.147032,-439.065523,-439.056976,-439.056032,-439.099498,31.604,-1737.832837235,-1748.4672322581,-1758.543144271,-1616.018907628
gdb_13905,CC1C(C)N1C(N)=O,2.73755,1.96635,1.42665,3.2025,68.92,-0.2377,0.0455,0.2832,940.274,0.15316,-381.142914,-381.13403,-381.133086,-381.176109,32.525,-1677.9734987071,-1688.395795688,-1698.47233521,-1558.059666352
gdb_111222,OCC1C2CN1C2CO,2.68767,1.13321,0.94933,2.6117,75.64,-0.246,0.0574,0.3034,1299.3647,0.172149,-440.18086,-440.172176,-440.171232,-440.214811,32.999,-1809.865222854,-1822.190754632,-1833.452658655,-1674.665271259
gdb_68200,OC12CC(C1)C(C2)C#N,3.61359,1.20139,1.12018,2.9318,75.47,-0.2716,0.032,0.3036,1118.2078,0.149451,-401.956906,-401.949236,-401.948292,-401.98887,30.564,-1806.3505449451,-1817.5358928701,-1827.611804883,-1683.5307184111
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_55152,CC(=O)C1CC2OC2C1,2.76062,1.45567,1.29515,3.6315,74.13,-0.2389,-0.0036,0.2353,1065.3532,0.159198,-423.04369,-423.035494,-423.03455,-423.077008,31.378,-1872.7366045821,-1884.4804355171,-1895.1493435351,-1744.1330275951
gdb_69129,CC12CC1C(=O)C(=O)N2,2.81518,1.50981,1.15937,6.188,70.84,-0.2355,-0.0629,0.1726,1063.3757,0.124462,-437.929169,-437.921304,-437.92036,-437.961404,30.227,-1652.6120949631,-1661.8973456361,-1670.7872656391,-1543.0772614681
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_109752,COC1C(C)C1C(N)=O,1.97725,1.41796,1.08941,3.7305,76.8,-0.2337,0.0324,0.2661,1226.4312,0.169794,-440.295761,-440.285735,-440.284791,-440.330865,36.405,-1881.9666344631,-1893.450049163,-1904.711953186,-1747.4902007451
gdb_131227,c1c2c([nH]c1O)[nH]nn2,5.4653,1.27727,1.03531,5.5321,66.14,-0.1949,0.0109,0.2059,1037.3863,0.09148,-448.919228,-448.911952,-448.911008,-448.95085,27.222,-1337.237366725,-1344.225306949,-1351.336238937,-1246.706015786
gdb_11305,CC1COC(C1)C=O,3.71112,1.47058,1.38529,3.1893,68.03,-0.2389,-0.0226,0.2162,985.0686,0.153266,-384.956558,-384.948399,-384.947455,-384.989804,29.233,-1721.908541342,-1732.786409857,-1742.862949379,-1602.386902112
gdb_52280,O=CCCC1CNC1=O,3.87423,0.77353,0.6793,4.967,74.15,-0.2479,-0.0195,0.2284,1595.6702,0.146573,-439.116918,-439.107608,-439.106664,-439.152552,32.314,-1770.0836622901,-1780.2392679461,-1790.315179959,-1649.3107701141
gdb_2306,CC#CC1OC1C,5.88897,1.39039,1.21994,2.0672,66.81,-0.244,0.0303,0.2743,996.7495,0.122629,-308.477915,-308.469717,-308.468773,-308.511896,27.66,-1462.42227468,-1470.6100121121,-1478.908191128,-1366.115958414
gdb_77707,OC1C2(CN2)CC11CN1,3.14599,1.30582,1.09323,1.041,76.36,-0.2439,0.0533,0.2971,1149.0183,0.159873,-419.132634,-419.124294,-419.12335,-419.165582,32.518,-1767.674655239,-1779.3274973691,-1789.996405387,-1638.478709756
gdb_73959,CC1=C(CCCN1)C=O,2.30325,1.4564,0.92561,5.8921,87.76,-0.201,-0.0172,0.1838,1269.0301,0.171908,-403.194571,-403.185321,-403.184377,-403.228951,33.959,-1955.1448515161,-1967.1158407091,-1978.377744732,-1820.4701249541
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_85509,CC1OC(=O)NC1C=O,2.16401,1.66745,1.11958,5.6026,65.23,-0.2661,-0.0514,0.2147,1086.7644,0.124137,-475.083252,-475.074971,-475.074027,-475.11675,29.976,-1612.6247114471,-1621.648290867,-1630.53821087,-1503.6263981471
gdb_111989,CCC1C=CC2(O)CC12,3.95881,1.04479,0.92976,1.2618,83.77,-0.2269,0.0177,0.2447,1334.0315,0.18227,-387.085472,-387.076538,-387.075594,-387.118798,34.89,-2035.288418469,-2048.3468807591,-2060.201780787,-1893.5749234541
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_15142,O=CCOCC1CO1,9.88792,0.71061,0.68867,3.5628,63.0,-0.2592,-0.03,0.2292,1555.6512,0.12707,-420.839606,-420.830824,-420.829879,-420.874752,28.964,-1512.1868759251,-1520.896073336,-1529.785993339,-1406.972441895
gdb_33481,C#CC1(CN2CC12)C#C,2.22983,1.72572,1.16672,1.073,80.35,-0.2423,0.0209,0.2631,1068.1801,0.122166,-363.483863,-363.475537,-363.474593,-363.516492,32.23,-1646.530277735,-1655.527501777,-1664.41742178,-1537.7547301301
gdb_77948,CN1C2C(O)C1C21CN1,2.54858,1.62514,1.14046,2.8059,76.7,-0.2325,0.0688,0.3014,1097.3145,0.159365,-419.088728,-419.080695,-419.079751,-419.120831,32.107,-1740.123245085,-1751.968732478,-1762.637640496,-1610.397054497
gdb_103978,OCC1(O)CC2C(O)C12,2.15792,1.77707,1.20428,3.1424,71.08,-0.2294,0.0514,0.2808,1066.6424,0.158063,-460.115472,-460.106608,-460.105664,-460.148538,34.606,-1781.1046028571,-1792.428630271,-1803.097538289,-1652.08686993
gdb_1569,CCC(O)COC,4.71846,1.34793,1.11325,1.8129,64.79,-0.2568,0.0729,0.3297,1100.4745,0.169193,-348.045292,-348.03605,-348.035106,-348.079197,31.975,-1681.0953559821,-1692.181557485,-1702.851720521,-1557.7434018161
gdb_90437,CC1OC2C(C)C(O)C12,2.25678,1.59969,1.33364,0.8362,77.72,-0.2391,0.0567,0.2958,1094.5566,0.181764,-424.192758,-424.183556,-424.182612,-424.226984,34.863,-1965.9354962801,-1978.8251586491,-1990.680058677,-1824.5307356931
gdb_18048,C1OC2CN=COC12,3.54782,2.4117,1.74969,2.3932,60.74,-0.2462,0.0211,0.2674,751.6643,0.121169,-399.784576,-399.778221,-399.777276,-399.815675,23.548,-1465.726737074,-1475.070346084,-1483.367270082,-1364.60617176
gdb_42042,C1CC2OCCCCC12,2.74558,1.472,1.07117,1.1095,85.38,-0.2364,0.0799,0.3163,1201.0489,0.208878,-388.294178,-388.286107,-388.285163,-388.326631,32.665,-2165.910691909,-2181.287799954,-2194.328691992,-2010.278419765
gdb_124751,CC(O)C1=C(N)N=NO1,2.61042,1.50917,0.99231,3.7366,68.43,-0.2192,-0.0329,0.1863,1143.1023,0.123686,-471.179129,-471.170486,-471.169542,-471.212599,32.106,-1511.913282001,-1520.709075654,-1529.598995657,-1402.537208283
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_109460,OCC1C(=O)CC11CC1,2.5512,1.33687,0.97641,3.3597,76.06,-0.249,-0.0315,0.2175,1226.6975,0.158121,-423.013558,-423.004764,-423.00382,-423.047399,33.232,-1853.828503394,-1865.197083947,-1875.865991965,-1725.553113614
gdb_125888,CC1CC1N1C=NN=N1,3.67109,1.24235,1.08331,5.8653,72.78,-0.2764,-0.0147,0.2618,1132.6222,0.137125,-414.156883,-414.148989,-414.148045,-414.190129,28.866,-1622.358631055,-1632.513609202,-1641.9965252101,-1506.3604548601
gdb_14205,CC12C3OC1CC23O,2.76326,2.47422,1.85108,0.872,64.0,-0.2158,0.0704,0.2862,787.1794,0.129743,-383.667613,-383.660502,-383.659558,-383.698479,27.733,-1540.9355732511,-1550.69396571,-1559.584513222,-1433.291424373
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_92052,CC1CC2CC2OC1=O,2.85212,1.5147,1.08422,4.1836,74.97,-0.2551,0.0151,0.2702,1129.5972,0.160173,-423.059767,-423.051687,-423.050743,-423.092416,31.318,-1882.8250667751,-1894.6416887541,-1905.3105967721,-1753.8016862671
gdb_121365,COCC1CCCC1C,2.36925,1.06848,0.85742,0.9145,88.98,-0.2498,0.0759,0.3257,1504.455,0.229426,-389.500583,-389.490289,-389.489345,-389.536358,37.791,-2295.0890671401,-2310.8483281661,-2325.075212214,-2128.170418122
gdb_4716,c1cc([nH]c1C=O)O,6.67247,1.28136,1.07494,5.1245,67.67,-0.2087,-0.034,0.1746,1003.4623,0.096217,-398.650243,-398.643209,-398.642265,-398.681402,26.008,-1381.774190491,-1388.9146154021,-1396.026174899,-1294.062237489
gdb_91255,CN1CC2CC(=O)C=C12,3.80043,1.20501,0.97491,5.1964,82.75,-0.2183,-0.0169,0.2014,1205.1062,0.148726,-401.952281,-401.944289,-401.943345,-401.984954,30.263,-1803.4483158201,-1814.4316058471,-1824.50751786,-1681.0733931671
gdb_19670,C#CC1C2C3CN1C23,4.90906,1.83274,1.7135,1.7583,69.88,-0.2297,0.0272,0.2569,788.6831,0.119425,-325.406282,-325.399984,-325.39904,-325.436457,25.331,-1501.695552954,-1511.0761849951,-1519.373736502,-1400.5072166681
gdb_36326,C#CC1CN(C1)CC#N,4.20366,0.82967,0.76312,4.1491,80.17,-0.2428,0.016,0.2588,1468.813,0.134961,-380.816339,-380.807444,-380.806499,-380.850723,32.143,-1706.2151687611,-1715.743265417,-1725.225553916,-1591.5473116461
gdb_8367,OCCC12CC(C1)O2,5.30898,1.14463,1.11793,1.6548,68.2,-0.2355,0.0772,0.3126,1110.9327,0.153197,-384.867123,-384.859265,-384.858321,-384.899824,29.414,-1665.7872739271,-1676.8540226511,-1686.930562173,-1545.923642292
gdb_116665,CCN=CN(C=O)C=O,3.57679,0.82082,0.67316,5.812,76.52,-0.2561,-0.0435,0.2126,1618.4521,0.133254,-455.179915,-455.17009,-455.169146,-455.215647,33.379,-1661.010675419,-1669.953933687,-1679.436849695,-1546.676653092
gdb_47179,N=C1CNC=CC(=O)O1,2.3267,1.79072,1.09141,5.3638,72.22,-0.2322,-0.0373,0.1949,1054.1448,0.114173,-453.98713,-453.979175,-453.978231,-454.020253,28.984,-1540.378972768,-1548.718567378,-1557.015491376,-1437.778741232
gdb_89518,CC1CC2(C)COCC12,2.23124,1.69511,1.25783,1.5007,84.5,-0.247,0.08,0.3271,1134.886,0.207013,-388.296979,-388.288272,-388.287328,-388.329973,34.612,-2167.6683446181,-2182.6463569391,-2195.687248977,-2012.3755548431
gdb_73800,CC1=C(C)C(CC1)C#C,2.69626,1.25963,0.92198,0.8644,92.48,-0.2241,0.0292,0.2533,1323.0408,0.180946,-349.952451,-349.942639,-349.941695,-349.986829,36.775,-2088.492396543,-2101.0005334401,-2112.855433468,-1947.6950646681
gdb_112068,OCC1C=CCC1C#N,2.04245,1.54909,0.9605,2.8366,77.07,-0.2566,0.0075,0.2641,1209.3342,0.148409,-401.968545,-401.959778,-401.958834,-402.002501,32.069,-1813.6541221961,-1824.1510927481,-1834.227004761,-1692.08429359
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_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_62285,NC1(C#N)C2C3OC1C23,3.37728,1.57575,1.35438,3.2288,68.09,-0.2503,0.0184,0.2687,936.1185,0.113355,-416.739156,-416.732014,-416.73107,-416.770495,28.272,-1521.448908765,-1530.299295701,-1538.596219699,-1417.985224845
gdb_24723,c1cn2c(n1)C=CCC2,3.67696,1.63489,1.16429,3.8556,83.3,-0.2014,-0.0208,0.1806,1019.889,0.140727,-380.932265,-380.925605,-380.924661,-380.9632,26.753,-1778.959777095,-1789.8903563661,-1799.373272374,-1662.127641439
gdb_64611,CC1(C=CC2CC12)C#N,2.77957,1.42765,1.33212,4.1516,80.63,-0.2527,-0.0086,0.2442,1052.0495,0.148526,-364.825819,-364.817836,-364.816892,-364.857981,31.316,-1860.7681254251,-1871.7576905421,-1881.833602555,-1738.3285693451
gdb_120830,COCC1CN1CC=O,2.48874,0.93441,0.75069,3.9484,77.56,-0.2356,-0.0169,0.2188,1547.5602,0.167786,-440.240408,-440.230205,-440.229261,-440.277112,35.024,-1847.232128786,-1858.604474393,-1869.866378416,-1713.7597094681
gdb_76609,CC1C(N1C)C(=O)C=O,2.38521,1.11482,1.03766,2.6123,75.77,-0.2367,-0.0854,0.1513,1285.3906,0.144021,-439.070423,-439.060537,-439.059593,-439.105656,34.537,-1740.9076313351,-1750.7017918071,-1760.77770382,-1619.88310805
gdb_103722,COC1(C)CC1(O)C#N,2.97534,1.21493,1.01368,4.1914,74.15,-0.2635,0.0135,0.277,1211.5049,0.143837,-439.064433,-439.054383,-439.053439,-439.099084,36.266,-1737.1488524251,-1746.840101421,-1756.9160134341,-1615.759118902
gdb_122198,CCOCC1(COC1)O,3.73393,0.79724,0.76457,3.1286,75.93,-0.2453,0.0702,0.3155,1597.4137,0.180462,-461.3316,-461.321598,-461.320653,-461.367467,35.827,-1916.3842480951,-1928.771275755,-1940.625548274,-1775.753206105
gdb_117666,CC(C)(CCO)C1CO1,2.78806,0.90461,0.82234,2.7207,81.75,-0.2618,0.0766,0.3384,1516.6461,0.203113,-425.399528,-425.388746,-425.387802,-425.435516,39.496,-2095.342912296,-2109.0182159331,-2122.0591079711,-1941.6728607951
gdb_4099,CC1=CCCC1=NO,3.30102,1.8717,1.22122,0.9503,76.18,-0.2132,-0.019,0.1943,976.3459,0.142093,-363.848521,-363.840458,-363.839514,-363.881886,29.757,-1642.1860329281,-1652.2355895631,-1661.71913308,-1529.3724649081
gdb_86927,OC1CC(CC=O)C1=O,4.11376,0.86621,0.75804,2.3677,69.95,-0.2522,-0.0411,0.2111,1440.9073,0.133006,-458.97012,-458.960692,-458.959748,-459.005535,32.723,-1690.2375346031,-1699.430541453,-1708.913457461,-1576.0647820891
gdb_85398,C1C(CC(=O)CC1=O)O,1.902,1.6572,0.95371,2.9691,69.73,-0.2473,-0.0416,0.2057,1187.9591,0.135185,-459.011519,-459.003123,-459.002179,-459.044905,31.455,-1716.2157796941,-1726.0563758321,-1735.5392918401,-1600.769811419
gdb_56101,CC(=O)COC(=N)C#N,4.14837,0.7932,0.67147,4.8274,69.73,-0.2653,-0.0595,0.2058,1580.7127,0.109486,-453.967081,-453.957344,-453.956399,-454.004651,32.264,-1527.7980448271,-1535.019418399,-1543.315714888,-1427.988345814
gdb_4176,CC1C2NC2C1=NO,3.48744,1.82162,1.35611,1.9694,68.79,-0.2314,0.008,0.2394,911.5571,0.130034,-379.828259,-379.820641,-379.819697,-379.859948,28.845,-1480.867274226,-1490.3068921131,-1499.197439625,-1373.379375089
gdb_9905,CC1(CC1)N=COC,5.27632,0.99136,0.90384,2.7137,78.72,-0.2255,0.0253,0.2508,1334.9848,0.16332,-365.044865,-365.035708,-365.034764,-365.079054,32.882,-1765.05104011,-1776.191207387,-1786.860742914,-1639.383577734
gdb_14255,CC1OC2C1OC2=O,4.03126,1.82065,1.68107,3.9967,57.21,-0.2623,-0.014,0.2483,803.4957,0.107036,-419.672657,-419.665964,-419.66502,-419.70365,24.781,-1407.7674957981,-1416.010454022,-1423.715009524,-1313.317978663
gdb_87225,CC1(CC1O)OCC#N,3.28531,1.00264,0.90164,2.1795,72.36,-0.2593,0.0123,0.2717,1315.9512,0.144813,-439.062991,-439.053275,-439.052331,-439.09826,35.148,-1736.2439844471,-1746.144821449,-1756.220733462,-1615.242051486
gdb_38322,C1C2CC1C21C2CC1C2,3.6747,1.4299,1.4299,0.0,87.03,-0.2812,0.1069,0.3881,1031.1231,0.185503,-349.848858,-349.842209,-349.841265,-349.879495,28.969,-2023.4868567061,-2037.9798045701,-2049.834704598,-1880.3420136621
gdb_123413,C1CC1Cc2n[nH]nn2,4.88401,0.91481,0.87267,1.9977,73.23,-0.2817,-0.0238,0.2579,1345.598,0.138216,-414.164255,-414.156424,-414.155479,-414.198339,28.421,-1626.9846274031,-1637.1791386171,-1646.6614271161,-1511.51230375
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_73482,CC12COC3OC1CC23,2.53058,2.20078,1.57637,2.6002,73.21,-0.2412,0.084,0.3252,908.0816,0.161869,-423.01572,-423.008932,-423.007988,-423.046409,28.554,-1855.185177852,-1867.812541459,-1878.481449477,-1724.931879704
gdb_66213,OC1(CCC=CC1)C=O,3.29441,1.23539,1.10756,2.1708,77.2,-0.2441,-0.037,0.2071,1149.4549,0.159181,-423.055427,-423.046985,-423.046041,-423.088382,32.607,-1880.1016777151,-1891.6911414361,-1902.360049454,-1751.2703149611
gdb_20527,CC(=O)n1ccnn1,5.00405,1.744,1.30361,1.1199,61.11,-0.2761,-0.0641,0.212,869.3625,0.095934,-394.80756,-394.800634,-394.799689,-394.839182,24.407,-1319.6169140051,-1326.824482379,-1333.935414367,-1231.835307504
gdb_69479,OC12CC1C(C2)NC=O,4.49752,0.87185,0.82502,3.5277,74.81,-0.2469,0.0315,0.2784,1397.8392,0.147093,-439.074161,-439.065419,-439.064475,-439.108467,32.576,-1743.2532599771,-1753.765290745,-1763.841202758,-1621.6470358491
gdb_13345,N=COC1CCOC1,4.99382,1.19364,1.11222,3.1913,66.85,-0.2551,0.0174,0.2725,1093.1432,0.142827,-400.995963,-400.988039,-400.987095,-401.029988,27.626,-1598.031362143,-1608.16751502,-1617.651058537,-1485.375926391
gdb_36127,C#CCC12CC1OC=N2,4.15457,1.18362,1.05688,1.0173,72.97,-0.2472,0.0112,0.2584,1124.2778,0.124,-400.709036,-400.701298,-400.700354,-400.741525,29.75,-1651.1525090291,-1660.5180808541,-1669.408000857,-1542.0330864921
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_45097,O=C1CC2OC2C2OC12,2.8798,1.76445,1.29242,2.2593,64.08,-0.2533,-0.0388,0.2145,942.2423,0.113115,-457.74215,-457.735328,-457.734384,-457.773529,26.549,-1547.5269277871,-1556.578117603,-1564.875041601,-1444.192510721
gdb_131765,C(c1c(non1)C=O)O,2.49354,1.64547,1.03023,1.6865,61.64,-0.2896,-0.1042,0.1853,1057.1796,0.088911,-489.843814,-489.836279,-489.835335,-489.876273,26.921,-1314.113660075,-1320.939075468,-1328.050007456,-1224.211700663
gdb_116491,OCC1OCCCC=C1,3.05825,1.15156,0.88097,2.6672,80.94,-0.2496,0.0076,0.2572,1339.9795,0.183739,-424.224712,-424.215903,-424.214959,-424.258819,33.715,-1985.9869188661,-1999.123192272,-2010.9780923,-1844.507484708
gdb_114333,CC1C2CC(CO)CN12,3.02504,1.07092,1.02974,2.8168,81.44,-0.2135,0.0718,0.2854,1295.9668,0.195144,-404.324065,-404.314945,-404.314001,-404.35832,34.747,-2036.0608820481,-2049.8905528991,-2062.338448932,-1887.9367550891
gdb_86614,CC1CC(C2CC2)C1C,3.40977,0.96076,0.83459,0.0822,93.3,-0.2598,0.0808,0.3406,1514.2982,0.228997,-352.34066,-352.33084,-352.329895,-352.375276,38.016,-2331.4117980961,-2347.4691258971,-2361.695382436,-2164.021889819
gdb_99510,COC(C#N)C(=N)OC,2.53309,1.15906,0.84169,5.4161,71.17,-0.2855,-0.0084,0.277,1363.6629,0.133446,-455.132763,-455.122667,-455.121723,-455.168892,34.199,-1631.4223710511,-1640.19557438,-1649.678490388,-1517.3374697971
gdb_2862,CCN1CC1CO,4.39402,1.78614,1.54083,2.2059,65.09,-0.2162,0.0657,0.2819,874.8075,0.159056,-326.937372,-326.929114,-326.92817,-326.969889,29.447,-1601.446266121,-1612.2613837361,-1622.338550767,-1483.856727102
gdb_126645,CCCNc1ccn[nH]1,6.31272,0.68062,0.62216,3.7943,82.85,-0.1964,0.0418,0.2382,1798.2533,0.17278,-399.347009,-399.337706,-399.336762,-399.38199,33.789,-1889.9259586191,-1901.8630623261,-1913.124966349,-1755.2681748
gdb_79711,CN1C2C3OC3C1C2O,2.85954,1.73474,1.37995,0.4966,70.7,-0.2198,0.0702,0.29,965.4883,0.14811,-439.00518,-438.997608,-438.996664,-439.038858,29.797,-1699.967061648,-1711.213277946,-1721.289189959,-1577.966761868
gdb_70719,OC12CC1OCOC2=N,2.34765,2.00234,1.29285,1.3329,66.09,-0.2507,0.001,0.2516,964.5424,0.124875,-475.008663,-475.001085,-475.00014,-475.040617,29.537,-1565.8194426461,-1575.284160893,-1584.173453387,-1455.85225545
gdb_121037,CCCC1COC(=N)C1,5.32185,0.71414,0.65321,3.4237,84.41,-0.2533,0.0335,0.2868,1757.1448,0.195092,-404.383577,-404.374123,-404.373179,-404.418515,34.856,-2073.4051976561,-2087.0252805011,-2099.473176534,-1925.7096593441
gdb_82559,OC1C2CC3(C2)OCC13,2.7788,1.70413,1.3433,2.5343,74.75,-0.2437,0.0677,0.3114,993.8146,0.1612,-422.955208,-422.948139,-422.947194,-422.986253,29.648,-1817.2133532441,-1829.6643868221,-1840.3326673311,-1687.1834483
gdb_127989,CN=C1ON=CC(C)=C1,3.78691,1.15113,0.89254,3.3894,84.2,-0.2262,-0.0652,0.161,1296.7692,0.134666,-417.99483,-417.986012,-417.985068,-418.028697,31.665,-1681.544024917,-1691.119812257,-1700.602728265,-1566.295721977
gdb_3287,CC1CC2CCC12,4.58166,2.38671,1.97469,0.1661,70.4,-0.2607,0.0829,0.3436,746.3416,0.173004,-273.761356,-273.754552,-273.753608,-273.792022,26.557,-1776.274666084,-1788.891989547,-1799.562152583,-1651.402257611
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_34049,N#CC12CCOCC1O2,3.43668,1.32308,1.10609,3.4131,69.3,-0.278,-0.0031,0.2749,1080.349,0.125375,-437.878664,-437.87116,-437.870215,-437.910716,28.474,-1620.9197529181,-1630.43153434,-1639.320826834,-1511.270085276
gdb_53449,CC#CC1COCCN1,4.3202,0.80255,0.71305,1.4482,85.21,-0.211,0.0488,0.2598,1624.8936,0.171882,-403.116871,-403.107586,-403.106642,-403.152337,33.729,-1906.3874022161,-1918.3364285941,-1929.598332617,-1772.394150428
gdb_90528,CC1NC2C(OC12)C#C,4.6327,1.06084,0.97256,2.4752,78.88,-0.2296,0.0219,0.2515,1243.2749,0.146714,-401.863448,-401.855043,-401.854099,-401.896479,32.21,-1747.704808823,-1758.4289376331,-1768.504849646,-1625.554534392
gdb_133734,OCC(C#N)C(F)(F)F,1.83236,1.63446,1.04411,2.6669,51.7,-0.3029,0.0101,0.3131,1089.8648,0.084812,-584.258506,-584.249804,-584.24886,-584.292638,30.479,-1296.2428312641,-1302.3359436541,-1309.4468756421,-1207.7044489091
gdb_125835,Cc1c(non1)CC=O,2.95724,1.24234,0.95731,2.1198,67.55,-0.2719,-0.0602,0.2118,1179.6792,0.11075,-453.923079,-453.914523,-453.913578,-453.957873,29.323,-1500.186393809,-1508.14885551,-1516.445151999,-1398.634729812
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_34661,C#CC1=NCCOCO1,3.67948,1.2152,0.95729,1.2547,75.94,-0.2502,-0.035,0.2152,1185.9966,0.124415,-437.846703,-437.838676,-437.837732,-437.879517,29.994,-1600.863937769,-1610.0475319841,-1618.937451987,-1491.6924319851
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_123060,C1C(CO1)CCCCO,6.23622,0.48242,0.46791,2.4494,82.65,-0.2421,0.076,0.3181,2325.085,0.204915,-425.399676,-425.389119,-425.388175,-425.437236,36.641,-2095.4357836281,-2109.2522767901,-2122.293168828,-1942.7521762751
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_110383,CC1C2C3C(CO)C2N13,5.25093,0.94119,0.92826,2.1565,79.73,-0.2293,0.0684,0.2978,1339.0824,0.170771,-403.043028,-403.034627,-403.033683,-403.076055,32.338,-1860.0502551291,-1872.5539994631,-1883.815903486,-1724.5265088901
gdb_104835,COC1(CO)COC1=N,2.07615,1.50304,1.38583,1.594,68.99,-0.2464,0.0059,0.2523,1069.6799,0.146467,-476.19682,-476.187588,-476.186644,-476.230875,33.422,-1683.5470336451,-1693.750957494,-1703.8268695071,-1561.527281086
gdb_132471,OC1=CN=C(F)C(=N)N1,3.23228,1.40458,0.97911,3.939,67.18,-0.2056,-0.0413,0.1643,1077.642,0.090267,-494.06666,-494.059412,-494.058468,-494.098341,27.929,-1345.120762292,-1352.1262727681,-1359.237204756,-1254.765741382
gdb_86662,CC1CN(C=O)C(N)=N1,3.45273,1.21015,0.93586,1.9979,77.17,-0.2201,-0.0096,0.2105,1241.7143,0.148967,-435.325382,-435.31664,-435.315696,-435.359045,32.491,-1740.021588627,-1750.532991886,-1760.608903899,-1617.651686046
gdb_7770,CC1CC(O)CC=C1,3.25261,1.64299,1.16967,1.2592,76.72,-0.2404,0.0252,0.2656,1059.8362,0.178008,-349.026042,-349.01793,-349.016986,-349.058115,31.605,-1901.8436095471,-1914.528703982,-1925.791235514,-1768.47096416
gdb_23633,FC1=CC(=N)OC=N1,4.21865,1.87574,1.29842,1.9007,57.1,-0.2433,-0.0629,0.1804,822.4559,0.072968,-438.717814,-438.711837,-438.710893,-438.748151,22.264,-1179.011599884,-1185.037568811,-1190.963136298,-1103.933913088
gdb_74331,CC1=CC(CC1)C1CO1,3.78181,0.95309,0.82737,2.0253,85.71,-0.2328,0.0243,0.2571,1447.5706,0.182584,-387.088778,-387.079804,-387.07886,-387.1231,33.448,-2037.3629632231,-2050.3963251531,-2062.251225181,-1896.2744671721
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_49045,N=C1OC2CNC12C=O,2.4226,1.72935,1.22907,3.2269,67.46,-0.2487,-0.0545,0.1942,1004.037,0.112616,-453.909578,-453.901942,-453.900998,-453.941999,28.236,-1491.7143948,-1500.254164781,-1508.551088779,-1388.673651946
gdb_26289,CN(C)c1ncccn1,3.68191,1.30749,0.97669,0.1896,85.91,-0.2057,-0.0238,0.1819,1202.5121,0.149385,-398.189283,-398.180548,-398.179604,-398.223789,30.916,-1791.294093999,-1801.81051733,-1811.886429343,-1669.709205177
gdb_43835,O=C1NC2(CC2)C2CC12,2.98464,1.51132,1.16683,3.8707,77.06,-0.228,0.0301,0.2581,1073.3101,0.14914,-401.966882,-401.959328,-401.958384,-401.998842,30.311,-1812.610574729,-1823.868713698,-1833.944625711,-1689.788238159
gdb_53012,CC#CC12CC1OCO2,4.35564,0.91425,0.85162,1.3498,78.79,-0.2198,0.0353,0.2551,1404.9729,0.134634,-421.773718,-421.765005,-421.764061,-421.808307,31.327,-1703.669364748,-1713.3116680421,-1722.7945840501,-1589.2343134721
gdb_106698,CC12OC1(CO)C1OC21,2.53039,1.50789,1.17255,1.723,67.3,-0.2521,0.0526,0.3047,1084.5972,0.13357,-458.885954,-458.877479,-458.876535,-458.919152,31.776,-1637.4226121091,-1647.213635036,-1656.696551044,-1521.858672142
gdb_20722,Cc1cnc(=O)[nH]n1,5.79956,1.61506,1.27324,4.6156,63.71,-0.2532,-0.0839,0.1694,895.0405,0.097018,-394.817603,-394.810839,-394.809895,-394.848827,24.547,-1325.918986892,-1333.228211724,-1340.339771221,-1237.887631809
gdb_57131,CC(C#CC#C)C1CO1,2.88436,0.88681,0.73392,1.8329,89.89,-0.244,-0.0145,0.2295,1537.8877,0.133057,-384.613061,-384.60353,-384.602586,-384.648035,34.357,-1739.5315040981,-1748.6611325391,-1758.144048547,-1625.5940674591
gdb_62965,CC1(O)C2NC2C11CO1,2.13479,1.87491,1.43056,2.5524,71.81,-0.2362,0.0592,0.2955,996.2841,0.145638,-439.003519,-438.995065,-438.99412,-439.035983,32.987,-1698.924769199,-1709.6175225591,-1719.692807063,-1576.162673493
gdb_31792,Cn1c(cnc1OC)N,3.36843,1.27973,0.94233,1.9997,75.76,-0.1848,0.0569,0.2417,1235.0645,0.148325,-435.293691,-435.284101,-435.283157,-435.328406,33.615,-1720.1352009081,-1730.114476535,-1740.190388548,-1598.425437795
gdb_41177,C1OC2CC3OC12C=C3,3.25142,1.92403,1.61515,2.3657,71.04,-0.2463,-0.0003,0.246,863.6302,0.138398,-421.78305,-421.776888,-421.775944,-421.813178,26.346,-1709.5252787361,-1720.7683574891,-1730.251273497,-1592.2909098111
gdb_50247,O=CN1CC2C=CCC12,3.72416,1.21847,1.04878,4.2264,78.92,-0.2399,0.0086,0.2486,1154.848,0.149655,-401.971569,-401.963949,-401.963005,-402.004415,28.739,-1815.551709412,-1826.7684327871,-1836.8443448,-1693.285345816
gdb_123422,c1nnnn1CC2CC2,4.86274,0.96911,0.89683,5.8784,73.13,-0.2789,-0.0114,0.2675,1300.5054,0.137801,-414.155533,-414.147759,-414.146815,-414.189339,28.15,-1621.511493905,-1631.7417731321,-1641.22468914,-1505.8647227501
gdb_67930,CC12CC(=O)N1C2C=O,2.27204,1.81029,1.26293,5.3692,71.21,-0.2493,-0.0547,0.1946,1017.7659,0.122012,-437.876997,-437.86867,-437.867726,-437.909777,30.746,-1619.8736954151,-1628.86903693,-1637.7589569331,-1510.6808543251
gdb_133356,NC1=NC(=N)ON=C1F,3.22262,1.48037,1.01439,4.815,63.38,-0.2427,-0.0765,0.1662,1040.0605,0.076578,-510.069827,-510.062126,-510.061182,-510.102465,28.162,-1198.503911951,-1204.335980597,-1210.85391658,-1115.126791121
gdb_7693,CC1OC2C1C2(C)O,4.29496,1.49496,1.39215,0.4414,68.03,-0.223,0.0715,0.2945,968.8272,0.151605,-384.897316,-384.889109,-384.888165,-384.929222,31.498,-1684.733653164,-1695.581401247,-1705.657940769,-1564.371151874
gdb_55135,CC(=O)C1CC2CC1O2,3.45568,1.28668,1.12699,3.8906,74.62,-0.2412,-0.0107,0.2306,1137.3973,0.159212,-423.023777,-423.015547,-423.014602,-423.058024,30.896,-1860.2410178651,-1871.9635134941,-1882.631794003,-1732.220396739
gdb_61701,CC(CC=O)(C=O)C#C,2.33377,1.33554,1.07875,4.3293,75.86,-0.2497,-0.0403,0.2094,1167.2842,0.130386,-421.808613,-421.798489,-421.797544,-421.843688,35.695,-1725.5662913031,-1734.3231793981,-1743.8054678971,-1611.436209401
gdb_3423,O=C1CCN2CC12,4.78462,2.84047,2.08556,2.3679,57.07,-0.2418,-0.0231,0.2187,629.9309,0.115161,-324.575287,-324.569574,-324.568629,-324.604733,21.952,-1374.919909684,-1383.777826728,-1391.48238223,-1282.14521407
gdb_47794,N=C1OCOCC2CC12,2.45706,1.79194,1.22202,2.3221,74.0,-0.2584,0.0101,0.2685,1033.0099,0.150189,-439.079351,-439.07185,-439.070906,-439.111493,29.292,-1746.510031687,-1757.800801124,-1767.876713137,-1623.545878083
gdb_65140,OC1(CC1)C1C2CCN12,3.33198,1.29335,1.20294,0.9047,78.5,-0.2254,0.0612,0.2866,1123.9047,0.171251,-403.07193,-403.063704,-403.06276,-403.105085,32.684,-1878.1865202471,-1890.8000786561,-1902.061982679,-1742.74309516
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_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_66201,CC1(COC=NC1)C#N,2.35388,1.53669,1.40835,4.3915,72.2,-0.2644,0.0076,0.272,1023.024,0.137151,-418.035191,-418.026918,-418.025974,-418.067917,30.708,-1706.870915666,-1716.788695411,-1726.271611419,-1590.906624957
gdb_9453,NC1(COC1=O)C#N,2.95465,1.80699,1.70263,3.869,55.05,-0.2742,-0.0355,0.2388,812.7986,0.08393,-414.6742,-414.666794,-414.66585,-414.706065,25.941,-1248.20325226,-1254.22106357,-1260.739627062,-1167.311694579
gdb_41544,C1OC2C1C1C3CN1C23,4.21083,1.58882,1.4969,1.3586,74.04,-0.2323,0.0646,0.2969,918.9881,0.151298,-401.85647,-401.850426,-401.849482,-401.886721,25.487,-1743.3260510211,-1755.5317285801,-1765.607640593,-1619.4313015701
gdb_2181,OC1COCC1O,3.76038,2.8335,1.83757,1.593,52.27,-0.2502,0.0524,0.3026,686.9143,0.125991,-382.782251,-382.775391,-382.774446,-382.813451,25.095,-1380.044148178,-1389.070237634,-1397.367789141,-1281.480682039
gdb_66344,OC1(COCC=C1)C=O,2.98613,1.27988,1.20852,2.4104,71.21,-0.251,-0.0443,0.2067,1089.9622,0.135381,-458.97067,-458.962538,-458.961594,-459.003329,30.967,-1690.5826645531,-1700.588923067,-1710.071839075,-1574.6804972351
gdb_37587,O1C2C3C2C2C=CC3C12,3.51905,1.98123,1.96985,1.3061,73.08,-0.2369,0.0188,0.2556,791.1494,0.140761,-384.688017,-384.682718,-384.681774,-384.717281,24.142,-1786.5670687021,-1798.352315231,-1807.835231239,-1669.046555673
gdb_45159,N=C1OC2CC3C(O2)C13,3.10479,1.85815,1.6236,3.212,68.59,-0.2463,0.0244,0.2707,865.1067,0.128135,-437.903141,-437.897099,-437.896155,-437.933444,25.328,-1636.279290711,-1646.7084902911,-1655.598410294,-1525.532109828
gdb_117478,OCCC(=N)OCC=O,5.9373,0.55281,0.51053,1.1961,71.02,-0.2658,-0.0429,0.2228,2042.9716,0.143899,-476.221738,-476.211178,-476.210233,-476.259588,35.085,-1699.1833029071,-1708.553894804,-1718.629179308,-1579.5449470031
gdb_26704,c1(c(c(oc1N)N)O)N,2.30235,1.62124,0.96161,0.9803,70.32,-0.1649,0.0494,0.2143,1164.874,0.124685,-471.210351,-471.200919,-471.199975,-471.243915,34.979,-1531.505367999,-1539.806057051,-1548.695977054,-1422.188280127
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_61272,CC(=O)CC(O)CC#C,3.36483,0.82234,0.69879,3.3399,78.4,-0.2495,-0.0206,0.2289,1611.7717,0.154169,-423.012098,-423.001188,-423.000244,-423.049334,38.17,-1852.912340254,-1862.9531117631,-1873.622019781,-1726.767343529
gdb_92383,CC1CC2OCC12C#C,2.17442,1.58275,1.25265,1.4866,81.82,-0.2464,0.0303,0.2767,1106.7608,0.158145,-385.824913,-385.816275,-385.815331,-385.858252,33.194,-1872.127920852,-1883.5950203181,-1894.263928336,-1743.793545226
gdb_110789,OCC1C2CC(=O)CC12,2.46886,1.36772,1.17228,2.2434,74.73,-0.2389,-0.0151,0.2238,1130.6381,0.159553,-423.037806,-423.029364,-423.02842,-423.071394,32.034,-1869.0443416261,-1880.633805347,-1891.302713365,-1740.610192069
gdb_33790,N#CC12CC(C1)CCO2,3.42666,1.40975,1.20538,5.1548,75.76,-0.2628,0.0231,0.2859,1054.1383,0.150017,-401.948306,-401.940971,-401.940027,-401.979858,29.342,-1800.953967545,-1812.3495309851,-1822.425442998,-1677.875607303
gdb_53491,CC#CCC(C)(O)C=O,3.59516,0.78772,0.75406,3.2304,80.98,-0.2505,-0.0287,0.2218,1587.0011,0.153943,-423.017223,-423.005944,-423.005,-423.056191,38.379,-1856.1283238791,-1865.9375445671,-1876.606452585,-1731.0701727421
gdb_9522,CCC1(C)NCC1=O,3.04916,1.57013,1.4517,2.4268,71.79,-0.2383,-0.0208,0.2175,993.8249,0.163927,-365.065602,-365.056705,-365.055761,-365.098989,32.538,-1778.063694243,-1789.3670138601,-1800.036549387,-1651.8929696491
gdb_52202,O=CCOC1CC1C#C,3.22505,0.81894,0.69518,2.6714,76.32,-0.2496,-0.0305,0.2191,1573.7076,0.131617,-421.76612,-421.756462,-421.755518,-421.80224,33.709,-1698.9015513661,-1707.950858655,-1717.433774663,-1585.427216369
gdb_90598,CC1CN2C1C(O)C2=N,2.36985,1.4923,1.17535,2.5843,76.96,-0.2267,-0.0046,0.2222,1127.8128,0.159732,-419.164322,-419.155746,-419.154802,-419.197741,32.551,-1787.5591604311,-1799.0639104371,-1809.732818455,-1658.658771687
gdb_86543,CC1CC(C1)C1(C)CC1,3.67413,0.92383,0.90743,0.1261,93.01,-0.2552,0.083,0.3382,1478.9645,0.228758,-352.341508,-352.331768,-352.330823,-352.375905,38.171,-2331.943925728,-2348.0514542491,-2362.277710788,-2164.41659298
gdb_24805,c1c[nH]c(cc1=O)C#N,3.58115,1.22217,0.9112,5.0582,75.96,-0.2401,-0.0717,0.1684,1160.711,0.091751,-415.67495,-415.667762,-415.666818,-415.706801,26.892,-1481.5016858251,-1488.5461018591,-1495.657033847,-1391.730248285
gdb_8731,OC(C#C)C(=O)C=O,2.47689,1.91889,1.3277,1.4103,57.43,-0.2665,-0.1134,0.1532,907.8809,0.079562,-418.442739,-418.434313,-418.433369,-418.476176,28.765,-1263.8345014501,-1269.212881089,-1275.7314445811,-1184.2895780831
gdb_59410,CN(C)C1CC1(O)C#N,3.08576,1.04876,0.99024,5.7111,78.16,-0.2452,0.0215,0.2666,1290.8183,0.157417,-419.185425,-419.175817,-419.174873,-419.219694,35.559,-1800.801482858,-1811.6586435761,-1822.327551594,-1672.434476764
gdb_903,Cc1cn(cn1)C,7.22374,2.01491,1.60711,3.5741,63.83,-0.2122,0.0367,0.249,777.9635,0.12626,-304.743934,-304.736809,-304.735865,-304.775338,24.914,-1468.476481512,-1477.336908592,-1485.635087608,-1370.192884387
gdb_132881,NC1=NC(F)=COC1=N,3.17896,1.44284,0.99241,1.4572,67.71,-0.2062,-0.049,0.1572,1066.246,0.089499,-494.061446,-494.05391,-494.052966,-494.09353,28.501,-1341.848930366,-1348.67371825,-1355.7846502381,-1251.746795583
gdb_112596,COC1CC(O)(C1)C#N,3.35084,0.95401,0.86897,2.5945,73.4,-0.2648,0.0091,0.2739,1372.983,0.145609,-439.072222,-439.062807,-439.061863,-439.106786,34.163,-1742.0365200261,-1752.1262372371,-1762.20214925,-1620.59219322
gdb_2666,CCN=COC=O,11.72045,1.1009,1.02328,4.2459,58.16,-0.2646,-0.0243,0.2403,1092.5114,0.111501,-361.734339,-361.726517,-361.725573,-361.766972,26.043,-1338.050618389,-1345.584491443,-1353.289674454,-1247.019770286
gdb_14784,OCCCCOC=N,14.7182,0.53659,0.52448,2.5249,71.8,-0.2597,0.0233,0.2831,2023.0835,0.163712,-402.189518,-402.179458,-402.178514,-402.226475,33.182,-1719.1462467241,-1729.7191458651,-1740.388681392,-1594.959705588
gdb_3825,c1nc(no1)C#N,10.09678,2.0721,1.71926,4.1925,46.41,-0.3241,-0.0819,0.2422,627.7821,0.045022,-354.29246,-354.287433,-354.286489,-354.321434,17.121,-900.920318881,-904.876135617,-909.023342598,-847.346110497
gdb_30476,CN=C1NC(=N)C=CO1,3.80867,1.20633,0.92136,3.2441,79.89,-0.2302,-0.0331,0.1971,1229.0846,0.125716,-434.100659,-434.092293,-434.091349,-434.134772,30.136,-1599.348503534,-1608.318744689,-1617.208664692,-1490.631941775
gdb_35145,N#CC1CC(C=C1)C#N,4.52189,0.95496,0.87292,2.1453,75.28,-0.2944,-0.0298,0.2646,1272.8296,0.114238,-379.70859,-379.700695,-379.699751,-379.741824,28.626,-1638.944321434,-1647.3228216021,-1655.6197456,-1536.925790741
gdb_15090,COC(CO)C1CO1,2.72115,1.56491,1.13356,3.0927,64.24,-0.254,0.069,0.3229,1082.7839,0.151824,-422.030194,-422.021167,-422.020223,-422.064541,31.535,-1631.4399413031,-1641.772504497,-1651.849044019,-1512.35316581
gdb_8946,CCC(C)C(C)CC,3.53569,1.03922,0.86478,0.0249,88.94,-0.2931,0.0849,0.378,1473.941,0.244833,-315.487648,-315.47668,-315.475736,-315.52357,40.332,-2327.153522022,-2343.3783947261,-2358.198902288,-2156.339297132
gdb_93484,OC1COC(=N)CC1=O,2.99314,1.36436,0.9973,1.2686,66.72,-0.2682,-0.0449,0.2234,1132.6581,0.124292,-475.051719,-475.043659,-475.042715,-475.084809,30.143,-1592.83747015,-1601.999729059,-1610.889649062,-1483.583133178
gdb_113021,OCC1CC(C=O)C=C1,4.70281,0.79345,0.73219,3.2894,78.9,-0.2419,-0.0257,0.2162,1527.8744,0.1585,-423.03971,-423.030552,-423.029608,-423.074779,32.978,-1870.2391187621,-1881.3792860391,-1892.048194057,-1742.734310034
gdb_56097,CC(=O)CCC(=O)C#N,4.26601,0.70016,0.61604,4.1951,71.65,-0.2647,-0.088,0.1767,1715.0665,0.120193,-437.930614,-437.920524,-437.91958,-437.968227,33.471,-1653.5188454681,-1661.407888616,-1670.297808619,-1547.358755375
gdb_119036,CC1OC1(CO)CCO,2.54996,1.00262,0.81735,1.3076,75.27,-0.2575,0.0746,0.332,1471.4613,0.179947,-461.335915,-461.325302,-461.324358,-461.371936,38.042,-1919.0919494301,-1931.0955690911,-1942.9504691191,-1778.5575438261
gdb_2762,OC1CNC1C#N,4.58441,2.3172,1.74353,4.6699,54.37,-0.2601,0.0091,0.2692,701.7786,0.102626,-340.612805,-340.606107,-340.605162,-340.643702,23.888,-1249.858621002,-1257.209261428,-1264.320820925,-1164.371814914
gdb_4160,COC1CCC1=NO,2.90128,1.65838,1.11245,0.7256,69.13,-0.2451,-0.0014,0.2436,1060.4499,0.140379,-400.93151,-400.922959,-400.922015,-400.964951,30.55,-1557.5865245661,-1567.3292293001,-1576.812772817,-1444.564623558
gdb_73250,OC12COC1COC2=O,2.34289,1.94479,1.41631,1.9362,60.33,-0.2724,-0.0128,0.2596,924.728,0.113074,-494.914697,-494.907314,-494.906369,-494.946688,27.773,-1519.1258704471,-1527.824400205,-1536.120696694,-1415.9194652171
gdb_25078,c1c2n(c(=O)o1)CC=C2,3.44064,1.72505,1.15728,5.1576,71.62,-0.2057,-0.0359,0.1698,968.9134,0.103625,-436.74599,-436.739512,-436.738568,-436.776944,25.195,-1538.0082437661,-1546.386743934,-1554.090671927,-1441.040533014
gdb_76441,CC1C(C)C1(C)NC=O,2.56669,1.1575,1.02381,3.4487,83.48,-0.2406,0.0322,0.2729,1308.5205,0.191922,-404.37192,-404.36119,-404.360246,-404.40761,38.796,-2066.0903252431,-2078.9097066041,-2091.357602637,-1918.8666736991
gdb_102238,CC(=O)OC(CO)C#C,2.26553,1.09822,0.90951,1.5186,71.74,-0.2682,0.0028,0.2711,1349.9486,0.131767,-458.955671,-458.945307,-458.944363,-458.99346,35.543,-1681.1706570621,-1689.7763154881,-1699.259231496,-1568.4876109141
gdb_92996,OC1CC=CC1CC=O,3.17418,1.03598,0.86977,2.506,77.84,-0.2496,-0.0222,0.2274,1339.9417,0.15838,-423.042185,-423.033267,-423.032322,-423.07688,32.777,-1871.7922035371,-1883.0829729741,-1893.751253483,-1744.052706443
gdb_10650,CC1CC1(CO)C=O,2.20567,1.94076,1.24214,2.8739,69.12,-0.2477,-0.0223,0.2253,1026.5131,0.151668,-384.937598,-384.928552,-384.927608,-384.971268,32.345,-1710.010970702,-1720.3322387341,-1730.408778256,-1590.7553952881
gdb_56188,CC(=O)CCC1CCC1,4.61082,0.64288,0.59558,2.5659,86.99,-0.241,-0.007,0.2341,1931.8171,0.203936,-388.309884,-388.299503,-388.298558,-388.347609,36.922,-2175.7663482631,-2189.693910518,-2202.734175047,-2023.442303567
gdb_76093,CN1C(C#C)C1C1CC1,2.42856,1.23391,1.01562,1.2162,86.56,-0.2191,0.0355,0.2546,1273.9436,0.169103,-365.929413,-365.919936,-365.918991,-365.9639,35.483,-1925.431672857,-1937.2608450161,-1948.52212153,-1791.08011343
gdb_9603,CC1(CO)CC1C#N,4.7896,1.19958,1.11558,4.6993,69.8,-0.2826,0.0284,0.311,1079.5771,0.140945,-363.864968,-363.85618,-363.855236,-363.898163,31.604,-1652.506673451,-1662.101286061,-1671.584829578,-1539.586428901
gdb_67762,CC12C=CC3C(C=C1)C23,2.57191,2.0466,1.67496,0.153,84.23,-0.2199,0.0131,0.233,914.9381,0.161132,-348.756465,-348.749497,-348.748553,-348.787106,29.828,-1965.852037583,-1978.3677045881,-1989.036612606,-1836.0806663471
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_60405,CC(O)COC1CC1C,3.29634,0.77362,0.68983,1.5998,83.12,-0.2403,0.0753,0.3157,1726.0749,0.202953,-425.404809,-425.394027,-425.393083,-425.441431,39.291,-2098.6567873251,-2112.3320909621,-2125.372983,-1945.38457653
gdb_5518,Cc1ccoc1CO,3.20457,1.87464,1.25626,1.3091,67.68,-0.2157,0.0135,0.2292,950.726,0.130578,-383.768015,-383.760069,-383.759125,-383.800682,28.712,-1603.938731869,-1613.173154313,-1622.063701825,-1497.4247267
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_122218,CCCOC1(CC1)CO,2.56793,0.88212,0.74295,2.1858,82.76,-0.2507,0.0791,0.3298,1655.0791,0.203522,-425.404156,-425.393466,-425.392522,-425.440761,38.801,-2098.2470239481,-2111.980058413,-2125.020950451,-1944.9641455
gdb_91085,OC1CC2C3OC3C=C12,3.49694,1.43101,1.24486,1.3713,73.37,-0.2425,-0.0094,0.2331,1017.6396,0.137171,-421.778354,-421.771333,-421.770389,-421.809678,28.458,-1706.578496472,-1717.282544994,-1726.765461002,-1590.094628311
gdb_39670,C1CC(C1)C1OCC=C1,4.26385,1.01152,0.86794,1.3888,85.16,-0.2276,0.018,0.2456,1377.2879,0.183641,-387.081548,-387.073178,-387.072234,-387.1154,31.646,-2032.826073153,-2046.2384505191,-2058.093350547,-1891.4426478721
gdb_132916,c1c(c(c[nH]c1=O)N)F,3.16615,1.35401,0.94949,4.9391,69.88,-0.1964,-0.0349,0.1615,1123.8849,0.102077,-478.034075,-478.026438,-478.025494,-478.06613,29.218,-1473.277552871,-1480.928142599,-1488.632070592,-1376.77984636
gdb_124279,CC(=O)c1c(c[nH]n1)N,2.66678,1.57318,0.99672,3.8182,75.25,-0.2025,-0.0336,0.1689,1133.8727,0.125541,-434.112926,-434.104454,-434.10351,-434.146264,31.436,-1607.046156437,-1615.949881638,-1624.839801641,-1497.843275203
gdb_27935,c1c(c([nH]c1O)N)C=O,2.53555,1.3268,0.87283,4.8194,73.97,-0.1855,-0.0163,0.1692,1232.339,0.112899,-453.989548,-453.980923,-453.979979,-454.022564,31.968,-1541.8962895301,-1549.81545311,-1558.112377108,-1439.228914531
gdb_70110,CC12NC1C=CC2C#C,2.42515,1.6496,1.23126,2.0357,82.38,-0.2295,0.0079,0.2374,1070.1807,0.147064,-364.759565,-364.751243,-364.750298,-364.792139,32.607,-1819.193144139,-1829.969983705,-1840.045268209,-1697.012121767
gdb_69389,CC12CC1N(C=O)C2=O,3.27715,1.30779,1.03542,6.0282,72.56,-0.2562,-0.0315,0.2247,1143.449,0.122869,-437.902722,-437.894245,-437.893301,-437.936135,30.464,-1636.01636444,-1644.9175796051,-1653.8074996081,-1527.220736547
gdb_129361,N=COCC1=NNC=C1,6.17151,0.76186,0.70152,3.5855,74.18,-0.2506,0.0147,0.2653,1543.9076,0.125844,-434.07773,-434.069304,-434.068359,-434.113282,29.179,-1584.960349673,-1593.892940288,-1602.782232782,-1477.146773365
gdb_120641,CCOC1CC1(C)OC,3.67771,0.81022,0.78127,0.6421,83.83,-0.2333,0.0849,0.3182,1625.7876,0.202023,-425.397513,-425.386546,-425.385602,-425.433828,39.46,-2094.0784816611,-2107.6376961331,-2120.678588171,-1940.613625603
gdb_118238,CCCC(C)CN1CC1,4.60719,0.61761,0.57229,0.9164,94.27,-0.2291,0.0876,0.3168,2058.7661,0.239243,-369.591225,-369.580143,-369.579199,-369.62823,40.385,-2339.6967994231,-2355.8501361011,-2370.670016154,-2166.8124223421
gdb_58379,CC(C)N(CC#C)C=O,1.72913,1.33169,0.9507,3.7928,82.21,-0.2445,0.0218,0.2663,1351.6786,0.167897,-403.139218,-403.128624,-403.12768,-403.176139,37.664,-1920.4103458391,-1931.5379629361,-1942.799866959,-1787.330119646
gdb_91993,OC1CC2NC2C1C#C,2.80572,1.50267,1.24846,3.4827,77.02,-0.242,0.057,0.299,1050.9424,0.148757,-401.89921,-401.891347,-401.890402,-401.931308,31.568,-1770.145785681,-1781.210024369,-1791.285308873,-1647.410045353
gdb_33491,N#CC1(NC2CC12)C#N,2.24833,1.7732,1.19911,4.8789,70.29,-0.2644,-0.0313,0.2331,1012.983,0.101272,-395.688265,-395.680584,-395.67964,-395.720569,28.603,-1477.586029665,-1485.2096365061,-1492.913564499,-1381.361289569
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_85112,CC1OC(=O)C1(O)C#N,2.05837,1.62385,1.24525,3.4951,62.83,-0.2907,-0.041,0.2496,1042.8201,0.098811,-473.849613,-473.840824,-473.83988,-473.883255,30.933,-1466.3567561101,-1473.28445547,-1480.988383463,-1370.819765878
gdb_102114,COC(C=O)C1OC1C,2.20869,1.28071,0.8934,3.0302,73.44,-0.2471,-0.0366,0.2106,1327.5478,0.154994,-460.131348,-460.121116,-460.120172,-460.167708,35.186,-1791.0669357411,-1801.532530843,-1812.2014388611,-1664.11621746
gdb_69852,CC12NC1C1CC2(O)C1,2.24723,2.06386,1.50053,1.3751,77.66,-0.219,0.0719,0.2909,971.2477,0.172157,-403.100693,-403.092898,-403.091954,-403.132216,32.396,-1896.235561614,-1909.1195764021,-1920.381480425,-1759.7680418391
gdb_64299,CC1(C(=CCO1)C#N)C,2.37502,1.51346,1.16359,3.0938,80.39,-0.254,-0.0491,0.2048,1113.5253,0.146219,-401.981547,-401.972464,-401.971519,-402.015562,33.325,-1821.812994214,-1832.111671922,-1842.186956426,-1700.280188639
gdb_83559,OC1C2CCC1C2C#N,3.03714,1.34531,1.17071,3.5057,75.97,-0.2756,0.0339,0.3095,1088.993,0.149908,-401.955221,-401.94752,-401.946576,-401.987204,30.256,-1805.2931922801,-1816.4590874261,-1826.534999439,-1682.4852884171
gdb_5774,C1OC1C1=CC=CO1,6.20685,1.47182,1.29008,1.9942,65.28,-0.2222,0.0016,0.2238,916.6158,0.108252,-382.54089,-382.534407,-382.533462,-382.572035,24.036,-1461.758370158,-1470.1337327811,-1477.837660774,-1367.6602580631
gdb_48856,O=CC12COCCC1O2,2.97801,1.38234,1.13647,2.8821,69.21,-0.2556,-0.0416,0.214,1089.1874,0.135999,-458.955495,-458.947702,-458.946758,-458.988002,29.313,-1681.0602154781,-1691.279199543,-1700.762115551,-1565.062666792
gdb_96433,CC1OCCOC1C=O,1.96975,1.82447,1.20813,2.4715,71.96,-0.2344,-0.0289,0.2054,1095.0587,0.158733,-460.164813,-460.156239,-460.155294,-460.197979,32.182,-1812.0665244261,-1823.57252945,-1834.240809959,-1683.111542399
gdb_3550,CC1C2C3CC1C23,4.87976,2.79189,2.49675,0.2579,66.76,-0.2433,0.0989,0.3422,636.57,0.150143,-272.533448,-272.52758,-272.526636,-272.562685,23.884,-1633.602964826,-1645.030531225,-1654.514702251,-1521.204807764
gdb_63916,CC1(C)CC2CN3C2C13,2.86312,1.53375,1.51523,1.7848,83.84,-0.2221,0.0805,0.3026,1036.3186,0.19584,-367.181061,-367.173099,-367.172155,-367.212773,32.992,-2083.0004377751,-2097.5573915571,-2110.00528759,-1933.5365791011
gdb_82074,CC1C2CN2C1C(C)=O,2.37358,1.61865,1.14875,1.4976,78.0,-0.2363,-0.0176,0.2187,1128.5688,0.169308,-403.121507,-403.112245,-403.111301,-403.156104,34.104,-1909.29653394,-1921.259993025,-1932.521897048,-1774.7579768311
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_12859,CC12COCC1CO2,3.03471,2.28302,1.80806,2.2585,66.63,-0.2431,0.0823,0.3255,816.1369,0.154821,-384.932695,-384.925565,-384.924621,-384.963743,27.613,-1706.9342940751,-1718.457869351,-1728.534408873,-1586.033390063
gdb_14975,CCC1COC=NC1,4.34916,1.39021,1.11781,2.3548,71.66,-0.2433,0.0291,0.2724,1085.5556,0.167265,-365.082669,-365.074725,-365.073781,-365.115181,29.374,-1788.7733903461,-1800.6747260401,-1811.344261567,-1662.0535953771
gdb_23986,c1c(nc2n1CC2)C#N,6.61037,1.05428,0.91992,8.1079,77.4,-0.2418,-0.0167,0.2251,1189.6582,0.103807,-395.749413,-395.742375,-395.741431,-395.78129,25.849,-1515.956949997,-1523.984045125,-1531.687973118,-1419.464263558
gdb_124747,CC(O)C1=C(C)ON=N1,2.58485,1.28195,1.04237,3.1263,71.16,-0.2642,-0.0385,0.2257,1198.916,0.133898,-455.133715,-455.124502,-455.123558,-455.168485,32.777,-1632.0197596191,-1641.347053395,-1650.829969403,-1517.082073634
gdb_22539,CC(=NO)C(CO)C#C,2.35285,1.08475,0.82116,1.6393,77.15,-0.253,0.0019,0.2549,1402.227,0.143451,-439.00562,-438.994999,-438.994055,-439.041984,37.669,-1700.2431656081,-1709.576106965,-1719.652018978,-1579.928355002
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_130832,c1cn(nn1)C(=O)C=O,4.53029,1.15166,0.91823,2.7854,63.9,-0.2818,-0.1168,0.165,1142.4851,0.07714,-468.81107,-468.803637,-468.802692,-468.844126,25.522,-1281.638186798,-1287.639055365,-1294.156363839,-1198.744247898
gdb_22002,c1ccncc(=NO)c1,3.40454,1.3157,0.9798,1.3607,85.72,-0.2097,-0.067,0.1427,1143.9978,0.114047,-416.777187,-416.769705,-416.768761,-416.809292,28.62,-1545.3137035441,-1553.9507374201,-1562.247661418,-1442.3306915181
gdb_58597,CC(C)C1(CC#N)CN1,2.11859,1.23151,1.04734,3.593,81.83,-0.2589,0.0328,0.2917,1287.3596,0.181759,-383.267285,-383.257372,-383.256428,-383.302459,36.712,-1988.5026024471,-2000.9461059171,-2012.801005945,-1847.5885538981
gdb_110601,CC12CN1C1C(CO)C21,3.64275,1.02732,1.01377,1.8335,79.28,-0.2164,0.0685,0.2849,1283.9834,0.169993,-403.045801,-403.037022,-403.036078,-403.079198,33.944,-1861.790337586,-1874.056883518,-1885.318787541,-1726.4987696771
gdb_72775,OC12CNC1=NC1CC21,2.79427,1.81221,1.50273,1.6919,72.68,-0.2204,0.0062,0.2265,923.8847,0.137837,-417.956933,-417.949806,-417.948862,-417.988002,29.158,-1657.763316344,-1668.4002214031,-1677.883137411,-1540.759243222
gdb_61064,CC(C=O)C1OCC=C1,2.85409,1.19785,0.90384,1.9687,78.42,-0.2363,-0.0264,0.2099,1290.0857,0.157542,-423.037619,-423.028419,-423.027475,-423.072944,32.804,-1868.9269974431,-1880.040809342,-1890.70971736,-1741.582831019
gdb_96673,CC#CCOC(=NC)C,5.14159,0.58502,0.53218,0.8138,89.55,-0.2414,0.0337,0.2751,2113.4907,0.166679,-403.130449,-403.118797,-403.117853,-403.170453,38.227,-1914.907719418,-1925.371431993,-1936.633336016,-1783.762103472
gdb_82305,CC1C2NC2CC1(C)O,2.2089,1.68746,1.32271,1.3021,80.89,-0.2346,0.0785,0.3131,1091.7857,0.194625,-404.341665,-404.332747,-404.331803,-404.374317,36.041,-2047.105040448,-2061.061468117,-2073.50936415,-1897.9750165621
gdb_128816,Cc1c[nH]nc1COC,3.14195,1.10071,0.85828,1.4967,79.16,-0.2298,0.027,0.2568,1366.5413,0.15955,-419.221966,-419.212537,-419.211592,-419.256964,33.318,-1823.731289227,-1834.700774056,-1845.369054565,-1695.821737194
gdb_77309,CC1C(CC=C1C)C#N,2.83923,1.20759,0.91814,4.2932,85.78,-0.2467,0.0132,0.2599,1301.9869,0.171063,-366.05754,-366.048348,-366.047404,-366.091468,34.34,-2005.8325185001,-2017.8405307241,-2029.102434747,-1871.1301815421
gdb_82805,CC1C2OC3CN(C3)C12,2.95469,1.62462,1.59131,0.1782,77.76,-0.2067,0.0795,0.2862,970.3715,0.173605,-403.076386,-403.069205,-403.06826,-403.107561,29.928,-1880.9827003511,-1894.252005665,-1905.513282179,-1744.296807444
gdb_57239,CC(C)(C#C)C(=O)C#C,2.78034,1.23672,1.0513,3.0509,81.44,-0.2623,-0.0616,0.2007,1189.9335,0.130541,-384.634482,-384.62418,-384.623236,-384.669657,37.38,-1752.9733743871,-1761.6191933891,-1771.102109397,-1639.162067057
gdb_105821,COC12C(O)C1C1OC21,2.60653,1.53105,1.27722,2.1188,67.45,-0.2318,0.0472,0.279,1041.8991,0.133883,-458.854655,-458.846512,-458.845568,-458.887335,31.231,-1617.7822079181,-1627.781563833,-1637.264479841,-1501.8932182891
gdb_41387,C1NC23COC2=NCC13,2.75668,1.98804,1.34741,4.5459,72.02,-0.2233,0.0084,0.2316,943.7443,0.138725,-417.945772,-417.938908,-417.937964,-417.976959,27.332,-1650.759688395,-1661.561628321,-1671.044544329,-1533.829661335
gdb_64479,CC1(CCCOCO1)C,2.54709,1.36195,1.14598,2.1412,81.43,-0.2511,0.0757,0.3268,1207.7968,0.205956,-425.438092,-425.428902,-425.427958,-425.47135,36.286,-2119.5421693721,-2134.2164673371,-2147.257359375,-1964.159018301
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_120091,CCCN1C2C3NC3C12,3.98194,0.94432,0.86742,2.2103,83.44,-0.2007,0.0628,0.2635,1435.1879,0.181866,-383.155085,-383.146359,-383.145414,-383.189035,33.634,-1918.096092647,-1931.2844493001,-1943.138721819,-1776.413973082
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_125080,Cc1c(onn1)NC=O,3.24202,1.27822,0.92206,6.3151,69.61,-0.2445,-0.0462,0.1983,1181.5704,0.099424,-470.006911,-469.998325,-469.997381,-470.042619,29.149,-1404.1875569531,-1411.2420131311,-1418.9459411241,-1309.586810149
gdb_34986,C#CC1C2CC3OC3C12,2.7215,1.68263,1.45731,2.4533,76.98,-0.2359,0.0447,0.2807,961.9689,0.136304,-384.624318,-384.616988,-384.616044,-384.655909,29.442,-1746.5953729111,-1757.1061486611,-1766.589064669,-1630.5350733251
gdb_51447,O=CNC1C2CC2C1=O,3.01086,1.1589,0.96458,4.3123,71.98,-0.244,-0.0265,0.2175,1214.9383,0.124219,-437.895488,-437.887321,-437.886377,-437.929467,29.62,-1631.476964334,-1640.5727072891,-1649.462627292,-1523.036506535
gdb_31875,c1cc(ncc1O)CO,4.92479,0.98334,0.82388,1.9463,75.59,-0.2225,-0.018,0.2045,1322.3135,0.125199,-437.93777,-437.929558,-437.928614,-437.971059,30.474,-1658.009299872,-1667.0768049221,-1675.966724925,-1549.135860863
gdb_40013,C1CC11CC2NC2C=C1,3.51599,1.34636,1.12588,1.5259,85.64,-0.223,0.016,0.2391,1133.904,0.173639,-365.984877,-365.977348,-365.976404,-366.016851,30.852,-1960.235832033,-1973.2873917241,-1984.549295747,-1824.307342489
gdb_81968,CC1C2NC2C(O)C1O,2.55855,1.61673,1.27757,3.3605,73.53,-0.2401,0.0645,0.3047,1058.3512,0.17298,-440.274133,-440.265988,-440.265044,-440.306306,32.803,-1868.3948698111,-1881.05862894,-1892.320532963,-1732.079207214
gdb_73630,CC12COCC1N=CO2,2.29362,2.02582,1.51511,2.2611,70.6,-0.2531,0.0211,0.2741,944.7107,0.149652,-439.112847,-439.105448,-439.104504,-439.144514,28.944,-1767.5290731511,-1778.8838485061,-1788.959760519,-1644.2668527721
gdb_54786,CC(=O)C1C2CC1CC2,3.35298,1.22133,1.10497,2.5481,82.56,-0.2382,-0.0112,0.2269,1200.2828,0.18378,-387.104476,-387.096174,-387.09523,-387.137762,32.201,-2047.213599505,-2060.668647483,-2072.523547511,-1905.47500413
gdb_106047,CCC12C3CN(C13)C2C,2.65435,1.47953,1.18231,1.7875,85.17,-0.2164,0.0842,0.3006,1164.7299,0.19441,-367.14479,-367.136039,-367.135095,-367.178024,34.136,-2060.240058836,-2074.3019080171,-2086.74980405,-1911.7312688601
gdb_94943,CC1OCC2C1C2(C)O,2.8284,1.29817,1.18352,1.151,78.25,-0.2406,0.0771,0.3177,1168.0582,0.181769,-424.222308,-424.213261,-424.212317,-424.255343,35.324,-1984.4783872301,-1997.465313494,-2009.320213522,-1842.326263424
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_97038,CN=C1NCC(=O)N1C,3.13596,1.31143,0.94233,2.8455,77.61,-0.2309,0.0041,0.235,1229.2881,0.148205,-435.324977,-435.315661,-435.314717,-435.359403,32.861,-1739.767447482,-1749.918660575,-1759.994572588,-1617.876334268
gdb_133582,FC(F)(F)C1OC1C#C,2.78702,1.31104,1.10859,2.1137,53.77,-0.2799,0.0013,0.2812,1045.1736,0.071659,-566.926327,-566.918191,-566.917247,-566.96002,29.014,-1236.744310411,-1242.30466766,-1248.822603643,-1154.92403941
gdb_48403,O=CC1(CC2CN12)C=O,2.47161,1.61904,1.22359,3.1881,69.04,-0.2536,-0.0489,0.2047,1028.5912,0.122173,-437.843829,-437.835502,-437.834558,-437.877311,30.016,-1599.0604769031,-1608.055818418,-1616.945738421,-1490.3081471311
gdb_67418,OC12C3CC1NC23C#C,2.80346,1.54508,1.29078,0.6891,77.17,-0.2182,0.0272,0.2454,1014.3884,0.123836,-400.638861,-400.631192,-400.630247,-400.670681,30.603,-1607.1170649541,-1616.5259349001,-1625.415227394,-1497.577838896
gdb_128666,COc1nnn(n1)C=O,7.21251,0.93247,0.83006,3.0524,65.01,-0.274,-0.0874,0.1866,1290.4759,0.088957,-486.046627,-486.038754,-486.03781,-486.079704,26.78,-1280.505533053,-1287.118222895,-1294.229154883,-1190.631184037
gdb_132157,NC1=CC(=N)C(F)=CN1,3.19426,1.32913,0.94063,6.0203,75.5,-0.1918,-0.005,0.1869,1151.0026,0.114583,-458.122502,-458.114771,-458.113827,-458.154454,30.253,-1516.495352719,-1524.9755093451,-1533.272433343,-1413.195448648
gdb_110243,OCC1C2C(=O)CC12O,1.98743,1.52878,1.02053,3.1405,69.66,-0.2418,-0.0156,0.2262,1172.1394,0.134029,-458.936499,-458.927661,-458.926717,-458.970311,32.945,-1669.1400545141,-1678.7032916741,-1688.186207682,-1553.961405073
gdb_61766,CC(C#C)C(O)CC=O,3.61814,0.79607,0.74513,2.6153,78.56,-0.2526,-0.0251,0.2275,1548.1878,0.154562,-422.997715,-422.987008,-422.986063,-423.034226,37.78,-1843.8868783071,-1854.0550341431,-1864.723314652,-1717.286937557
gdb_8495,CC12CC(O1)C2(C)O,2.73763,2.0735,1.9794,1.6033,68.13,-0.2315,0.0699,0.3013,834.8526,0.151278,-384.882419,-384.874256,-384.873312,-384.914087,31.73,-1675.3856515911,-1686.26101007,-1696.337549592,-1554.873803159
gdb_59948,CC(O)CC(C)(O)C#N,2.70803,0.95115,0.93379,6.258,76.03,-0.2824,0.033,0.3155,1395.6358,0.167892,-440.302489,-440.291991,-440.291047,-440.337976,38.746,-1886.1885150151,-1897.3757454671,-1908.63764949,-1751.9524172441
gdb_21288,Cc1c[nH]nc1OC,3.23234,1.97646,1.24554,1.5876,67.51,-0.2089,0.0354,0.2443,957.6263,0.131228,-379.940922,-379.932776,-379.931832,-379.973636,28.842,-1551.564320693,-1560.672613828,-1569.56316134,-1444.719618281
gdb_121135,CCCC1CCC1(C)C,2.77045,0.85045,0.78377,0.058,96.46,-0.2731,0.0812,0.3543,1693.3417,0.250816,-353.565957,-353.554993,-353.554049,-353.601855,41.554,-2472.4450733551,-2489.5616363481,-2504.974512406,-2292.4886698441
gdb_27578,Cc1ccnc(n1)C#N,3.38961,1.29615,0.94307,6.3982,77.71,-0.2757,-0.0731,0.2027,1170.1904,0.102356,-395.801368,-395.793662,-395.792717,-395.834506,27.431,-1548.559180092,-1556.167099208,-1563.870399692,-1452.857782502
gdb_30560,CN=COc1cnco1,6.50094,0.78922,0.72906,2.5716,72.88,-0.2386,-0.0057,0.2329,1512.6032,0.112193,-453.957821,-453.949582,-453.948638,-453.992116,28.638,-1521.9873114871,-1530.148693541,-1538.445617539,-1420.122520499
gdb_32995,CCNc1cnccn1,5.04258,0.91969,0.78608,2.6043,85.16,-0.2108,-0.0317,0.1791,1448.2798,0.149769,-398.183833,-398.175374,-398.17443,-398.217771,30.884,-1787.874169949,-1798.563785764,-1808.639697777,-1665.9328560151
gdb_49715,N=C1C2NCC2N1C=O,3.03163,1.45812,1.10493,5.4813,72.4,-0.2407,-0.0278,0.2129,1076.1631,0.125668,-434.04569,-434.03799,-434.037046,-434.078296,28.507,-1564.854961313,-1574.243123462,-1583.133043465,-1455.192743491
gdb_116352,CC1=CCCOC1CO,2.17525,1.47288,0.94256,2.5112,81.53,-0.2387,0.0199,0.2586,1281.2063,0.18306,-424.235926,-424.226841,-424.225897,-424.269665,34.623,-1993.0238047921,-2005.986885714,-2017.841785742,-1851.313447322
gdb_74914,CC1=CC2CC3C(C1)C23,3.33787,1.46101,1.22864,0.2665,87.43,-0.2222,0.0287,0.2509,1102.301,0.185052,-349.946362,-349.938806,-349.937862,-349.978001,31.156,-2084.6714942421,-2098.5952914431,-2110.450191471,-1942.1554152161
gdb_68044,CC12CC(C)(O1)C21CC1,2.04224,1.89076,1.28975,1.6317,83.81,-0.2243,0.0877,0.312,1102.2957,0.180023,-387.021534,-387.01246,-387.011516,-387.054527,35.555,-1995.166748027,-2008.137359057,-2019.992259085,-1853.2442925151
gdb_57670,CC(C)(CC#N)OC=N,2.19524,1.16527,0.93017,6.1398,78.21,-0.2701,0.0138,0.2838,1331.2917,0.156388,-419.226219,-419.215937,-419.214993,-419.261851,36.61,-1826.4000850041,-1836.8343046561,-1847.503212674,-1698.888373677
gdb_83671,CN1C2CNC2C1C#N,2.25401,1.6698,1.11985,5.5101,77.38,-0.2295,0.0194,0.2488,1113.8922,0.148353,-398.078669,-398.070374,-398.06943,-398.111639,31.06,-1721.882813473,-1732.6753407641,-1742.751252777,-1599.334070827
gdb_62150,OC(COC=N)CC#C,2.886,0.78895,0.67264,2.276,76.77,-0.2588,0.0177,0.2765,1651.2163,0.144117,-439.038577,-439.028121,-439.027177,-439.075524,36.24,-1720.923979721,-1730.360460063,-1740.436372076,-1600.975006862
gdb_84130,CC1=CC(O)C2(CO2)C1,2.85244,1.36968,1.0373,2.49,77.59,-0.2435,0.0181,0.2616,1189.2735,0.15853,-423.022735,-423.014196,-423.013252,-423.055627,33.063,-1859.5871534871,-1871.1157488351,-1881.7846568531,-1730.716257666
gdb_31359,CNc1cc(=O)nc[nH]1,3.91498,1.13534,0.89115,9.177,76.64,-0.2129,-0.0106,0.2023,1252.3259,0.126254,-434.118464,-434.110124,-434.10918,-434.151895,30.431,-1610.5213012791,-1619.507857668,-1628.397777671,-1501.3767783821
gdb_64845,CC1(CC(C1)C#C)C#N,3.29165,0.99674,0.87619,3.8107,83.39,-0.2706,0.0155,0.2861,1346.452,0.146325,-364.78976,-364.780649,-364.779705,-364.823555,34.266,-1838.1407783941,-1848.4225133591,-1858.498425372,-1716.7259445111
gdb_3912,c1cnoc1C=O,8.50411,2.09995,1.68409,4.4753,52.01,-0.2768,-0.0867,0.19,661.4002,0.067276,-359.31042,-359.304948,-359.304004,-359.33994,18.973,-1072.7228704461,-1078.1771786741,-1083.510377665,-1006.48051037
gdb_75707,OC1C(=O)C2CN2C1=O,2.21481,2.09986,1.19286,2.4117,62.22,-0.259,-0.0561,0.2029,968.7105,0.100246,-473.826817,-473.819317,-473.818373,-473.858975,28.013,-1452.0520609461,-1459.788619407,-1467.4925474,-1355.583847358
gdb_73556,CC12CCOC1=NCC2,2.68014,1.71595,1.35872,3.8038,78.58,-0.2412,0.0304,0.2716,1025.5149,0.173789,-403.178099,-403.170351,-403.169407,-403.209895,30.853,-1944.808523268,-1957.722030979,-1968.983935002,-1808.5123134501
gdb_36339,C#CCC1CC11CCO1,5.08126,0.81559,0.77671,1.7343,82.3,-0.2265,0.0539,0.2804,1492.8406,0.15731,-385.818271,-385.809184,-385.80824,-385.85282,33.687,-1867.960006074,-1879.1453539991,-1889.814262017,-1740.3849163381
gdb_43941,O=C1CC23NC(C=C2)C13,3.34351,1.59833,1.49177,1.6962,74.47,-0.2283,-0.0397,0.1886,916.9944,0.124645,-400.623353,-400.616709,-400.615765,-400.654179,27.534,-1597.385655382,-1607.437722053,-1616.327642056,-1487.2226853781
gdb_12134,CC12CC1C1(CC1)O2,4.53618,1.65924,1.47554,1.5137,72.88,-0.2221,0.0825,0.3046,922.624,0.152594,-347.751651,-347.744182,-347.743238,-347.782893,29.578,-1730.003407442,-1741.3148846761,-1751.391424198,-1609.4802638481
gdb_63241,CC1(C=CCOC1=O)C,2.26522,1.72299,1.24797,3.9525,77.59,-0.2596,0.0052,0.2648,1079.055,0.158546,-423.074158,-423.065179,-423.064235,-423.108469,33.396,-1891.8555487941,-1903.1080401821,-1913.7769482,-1763.8750882441
gdb_20244,C1C2C3C4C(C=C13)N24,4.07275,3.05851,2.51786,0.7841,69.63,-0.211,-0.0334,0.1776,615.8262,0.1211,-325.403235,-325.398179,-325.397235,-325.43185,22.122,-1499.783533031,-1509.9435312501,-1518.241082757,-1397.6162827051
gdb_35734,C#CC1CCC2(CC2)O1,3.21859,1.22154,1.09856,1.5541,81.08,-0.2301,0.0399,0.2699,1180.847,0.158533,-385.84567,-385.837185,-385.836241,-385.879932,32.848,-1885.153125165,-1896.7162335081,-1907.385141526,-1757.3979403461
gdb_53265,CC#CC1NC11CCC1,3.42677,0.87693,0.77455,1.3446,90.48,-0.2279,0.0428,0.2707,1559.7979,0.170021,-365.953844,-365.94426,-365.943316,-365.990247,34.49,-1940.762345236,-1952.524373932,-1963.786277955,-1807.6130930531
gdb_48619,O=CC12CC(CC1=O)O2,2.64467,1.69991,1.2703,3.9219,65.94,-0.2445,-0.044,0.2005,978.976,0.111427,-457.75619,-457.748656,-457.747712,-457.78879,27.988,-1556.3371541471,-1564.941557555,-1573.238481553,-1453.76892557
gdb_3188,C1CC1C2(CC2)O,5.01818,1.98964,1.85367,1.2994,64.36,-0.2445,0.0735,0.3179,767.1963,0.147883,-309.686571,-309.679431,-309.678487,-309.717453,27.676,-1593.01317267,-1603.641920112,-1613.126091138,-1481.391244241
gdb_132558,Cc1c(cnc(n1)N)F,3.10773,1.4027,0.97274,1.22,72.44,-0.2201,-0.0326,0.1875,1131.5458,0.113057,-458.163763,-458.1557,-458.154756,-458.196631,30.036,-1542.387001568,-1550.6588252061,-1558.955749204,-1439.6618957411
gdb_116982,C(CO)C#CCNC=O,5.05535,0.45714,0.44047,2.6661,79.84,-0.2481,0.0245,0.2727,2404.5683,0.145747,-439.074342,-439.063626,-439.062682,-439.113637,35.497,-1743.3668391061,-1752.640167108,-1762.716079121,-1624.891257379
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_98392,C(C(=O)N(C=O)C=O)N,3.16438,1.04657,0.79364,3.6222,64.83,-0.2597,-0.052,0.2077,1347.7816,0.110352,-491.127127,-491.117344,-491.1164,-491.164826,32.309,-1491.552497478,-1498.744378127,-1507.041302125,-1391.567723454
gdb_33351,C#CC#CC1CCC=C1,6.00364,0.68196,0.64382,1.4728,97.81,-0.2373,-0.0109,0.2264,1711.7315,0.135596,-347.51387,-347.505277,-347.504333,-347.547721,32.096,-1813.964111642,-1823.6829710341,-1833.165887042,-1699.5780060681
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_130615,c1c(=O)c(con1)C#N,3.09457,1.4984,1.00957,3.8522,66.62,-0.2827,-0.0981,0.1846,1037.432,0.06633,-451.542333,-451.535384,-451.534439,-451.574159,25.028,-1261.950091923,-1267.366749611,-1273.29106208,-1185.2779047581
gdb_102635,CC(C)CC(CO)CO,2.63518,0.77996,0.70475,3.3424,85.6,-0.2432,0.061,0.3042,1756.3156,0.227051,-426.627375,-426.615876,-426.614932,-426.664461,41.995,-2237.976335505,-2252.9788206771,-2267.2057047251,-2071.6243271141
gdb_106188,OCC12C3NC1COC23,2.78686,1.53639,1.37401,1.9826,70.8,-0.2075,0.0633,0.2707,1007.9535,0.149308,-439.024452,-439.016805,-439.015861,-439.056843,29.459,-1712.060415096,-1723.259568219,-1733.335480232,-1589.252511233
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_69175,CC12NC1C(=O)C21CC1,2.21162,1.8321,1.25682,3.9846,77.7,-0.2307,-0.0147,0.216,1051.0135,0.146747,-401.908544,-401.900204,-401.89926,-401.941245,31.937,-1776.002954687,-1786.767871582,-1796.843783595,-1653.645602286
gdb_105035,COC1(CC1)C(C)C=O,2.2313,1.13593,1.11756,3.1436,79.13,-0.2298,-0.0156,0.2142,1287.1286,0.178748,-424.207369,-424.196873,-424.195929,-424.243855,37.38,-1975.1040302791,-1987.1816960021,-1999.03659603,-1835.117440032
gdb_7702,N=C1NC(=O)CC=C1,3.57743,1.99085,1.28898,1.4401,68.08,-0.2582,-0.0439,0.2143,882.1445,0.109711,-378.785747,-378.779105,-378.778161,-378.816871,25.1,-1454.533231532,-1462.808192715,-1470.512748217,-1360.061751582
gdb_86512,CC1CC(C1)C(=O)C#C,3.84029,0.93437,0.8368,2.6829,83.6,-0.2602,-0.0551,0.2052,1421.5443,0.157037,-385.863797,-385.854333,-385.853389,-385.898933,34.54,-1896.527980808,-1907.4767578401,-1918.145665858,-1769.3212388551
gdb_56007,CC(=O)OC1OCC=C1,4.11551,0.96446,0.9264,3.2067,71.84,-0.2537,-0.0009,0.2528,1319.979,0.134657,-459.005822,-458.997034,-458.99609,-459.041053,30.779,-1712.6408609211,-1722.235473531,-1731.718389539,-1598.352646751
gdb_86953,OC1CC(OC=O)C1O,2.66505,1.24613,1.16242,4.0521,65.4,-0.2685,0.0009,0.2694,1123.5513,0.134903,-496.100977,-496.092425,-496.091481,-496.134369,31.868,-1635.6756270531,-1645.417704278,-1654.900620286,-1519.97740016
gdb_98982,CCC(=O)NC(=O)CC,5.05325,0.70579,0.62887,5.554,78.49,-0.2406,-0.0164,0.2242,1820.7813,0.168098,-440.357909,-440.34702,-440.346076,-440.395877,37.051,-1920.9650637951,-1931.906938228,-1943.168842251,-1788.285815853
gdb_89270,OC1CC2(O)C3OC3C12,2.57893,1.83831,1.37555,2.5467,66.35,-0.2469,0.0555,0.3024,949.9705,0.135096,-458.889188,-458.881634,-458.88069,-458.920698,30.642,-1639.4519762151,-1649.8209349311,-1659.3038509391,-1522.8288010561
gdb_24730,c1cn2c(n1)COCC2,3.61023,1.59207,1.14828,3.5987,73.82,-0.2174,0.0294,0.2468,1025.378,0.14039,-418.047105,-418.040276,-418.039332,-418.078428,26.735,-1714.347057892,-1725.170960633,-1734.653876641,-1597.502372056
gdb_123919,C1CNc2c(n[nH]n2)N1,3.53303,1.637,1.15963,2.0834,70.52,-0.1999,0.0091,0.209,1001.9952,0.129524,-430.243715,-430.236633,-430.235689,-430.275147,27.723,-1528.242321199,-1538.017656401,-1546.907576404,-1417.483217645
gdb_26500,CC1(CN1)C1=CNC=N1,3.63327,1.24378,1.0436,1.9573,78.11,-0.211,0.035,0.246,1168.7421,0.149843,-398.145766,-398.137706,-398.136762,-398.178648,30.891,-1763.986784846,-1774.926776752,-1785.002688765,-1641.3828214081
gdb_124631,CC(C)Nc1cnoc1,4.28759,0.88882,0.81565,4.1991,78.23,-0.2058,-0.0021,0.2036,1447.4445,0.159086,-419.195683,-419.186705,-419.185761,-419.229847,33.38,-1807.23847018,-1818.4909615681,-1829.159869586,-1678.805575641
gdb_103852,CCC1(C)CC1N1CC1,2.85294,0.9834,0.904,1.0502,91.55,-0.2305,0.0907,0.3212,1475.7958,0.216031,-368.375,-368.364867,-368.363923,-368.410092,38.304,-2204.3562858121,-2219.3280230431,-2232.961911086,-2043.6424457861
gdb_97983,CCC#CCCCC#N,5.54375,0.43478,0.41937,4.135,90.36,-0.2536,0.0265,0.2801,2573.8195,0.169267,-366.015062,-366.004215,-366.003271,-366.054803,36.725,-1979.1771911981,-1990.1466760271,-2001.40858005,-1848.1225640571
gdb_114580,COC1CC2NC12C#N,2.11141,1.6346,1.09689,2.5191,75.13,-0.2518,0.0053,0.2571,1126.4266,0.135726,-417.96136,-417.952813,-417.951869,-417.99497,31.099,-1660.5412986871,-1670.2871409661,-1679.770056974,-1545.131725934
gdb_107084,COC12CC1C(C2)C#C,3.75241,1.00619,0.91825,1.4744,82.92,-0.2449,0.0504,0.2953,1333.2966,0.157185,-385.812573,-385.803523,-385.802579,-385.846481,34.14,-1864.384459792,-1875.59302555,-1886.261933568,-1736.407136787
gdb_35139,N#CC1CN(C1)C1CC1,4.36153,0.84319,0.84188,4.5046,82.03,-0.2336,0.0302,0.2638,1438.7348,0.159917,-382.042926,-382.034373,-382.033429,-382.07692,31.641,-1848.05793063,-1859.577740852,-1870.24664887,-1719.774383233
gdb_78326,CN1C2C1C1(C)COC21,2.92233,1.47187,1.24929,2.7411,79.45,-0.2177,0.0634,0.2811,1103.1489,0.170103,-403.065052,-403.056834,-403.05589,-403.09723,32.518,-1873.870513345,-1886.489091826,-1897.750995849,-1737.8140119651
gdb_68716,CC12CC1(C#N)C1OC21,2.44127,1.65404,1.35441,4.9425,73.51,-0.2753,0.0119,0.2872,997.1355,0.123816,-400.709607,-400.701813,-400.700869,-400.741807,29.706,-1651.510816668,-1660.8412479891,-1669.731167992,-1542.2100440301
gdb_11271,OC1CC=C(C1)C=O,4.25279,1.38389,1.16431,4.5189,69.58,-0.2477,-0.0537,0.1941,1018.6682,0.130203,-383.764796,-383.757175,-383.756231,-383.797019,28.025,-1601.918780398,-1611.3571432671,-1620.247690779,-1495.126161233
gdb_124412,CC(C#C)N1N=NN=N1,3.3704,1.20308,1.09282,4.9104,68.35,-0.2979,-0.0476,0.2503,1115.655,0.099771,-428.956819,-428.948691,-428.947746,-428.990657,28.566,-1348.555119049,-1355.896974349,-1363.600274833,-1252.6767639211
gdb_7679,CC1(C)C2N1CC2=O,4.0526,1.57839,1.53764,2.5695,69.55,-0.24,-0.0236,0.2164,909.0489,0.140803,-363.840395,-363.832654,-363.831709,-363.872003,29.601,-1637.086894794,-1647.338509327,-1656.821425335,-1523.1707934611
gdb_102289,NC(=O)NC(CO)C=O,2.24393,1.13814,0.91698,1.6858,66.06,-0.2609,-0.0367,0.2242,1304.37,0.134739,-492.325214,-492.315478,-492.314534,-492.360497,34.581,-1615.511252847,-1624.509731907,-1633.992647915,-1500.639455307
gdb_53806,CC(=O)C(=N)N1CCC1,3.33109,1.16763,0.88385,2.6368,80.23,-0.221,-0.0449,0.1761,1319.4127,0.158365,-419.216019,-419.206373,-419.205429,-419.252554,33.499,-1819.999493204,-1830.83280858,-1841.501716598,-1693.054422504
gdb_70525,CC12COC=NCC1N2,2.53856,1.70749,1.25007,1.42,74.72,-0.2377,0.0114,0.2491,1044.3414,0.161475,-419.184593,-419.176606,-419.175662,-419.216796,31.111,-1800.27939537,-1812.153748177,-1822.822656195,-1670.615955682
gdb_100934,CCC(C)C(CO)OC,2.42051,0.90881,0.79087,1.3805,86.04,-0.2387,0.0741,0.3128,1626.3905,0.225636,-426.617286,-426.605235,-426.604291,-426.655055,42.522,-2231.645397204,-2246.3014974081,-2260.528381456,-2065.7219774601
gdb_44367,O=C1CC2C3CC(N1)C23,3.39138,1.56291,1.30742,3.9003,74.58,-0.2341,0.0333,0.2674,989.9234,0.151133,-401.966472,-401.959567,-401.958623,-401.99787,28.243,-1812.3532960391,-1824.018688349,-1834.094600362,-1689.178299411
gdb_98874,COC(=O)C1NCC=C1,4.0097,1.04251,0.88778,2.1745,74.27,-0.215,0.0179,0.2329,1324.5141,0.147643,-439.108501,-439.099492,-439.098548,-439.143681,31.709,-1764.801919037,-1775.146404902,-1785.222316915,-1643.7441377751
gdb_16801,NC1=CC(=O)C2NC12,3.72904,2.00303,1.40846,5.9305,66.62,-0.2186,-0.026,0.1927,840.7082,0.109223,-378.724692,-378.718056,-378.717112,-378.755211,26.021,-1416.220669537,-1424.499395774,-1432.203951276,-1321.369546642
gdb_119472,COCC12CC(O)C1N2,4.33354,0.87816,0.81129,2.1408,76.43,-0.247,0.0689,0.3159,1468.1981,0.170067,-440.225322,-440.21595,-440.215006,-440.260012,34.211,-1837.7655280121,-1849.6593335981,-1860.921237621,-1703.029305568
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_30763,[NH3+]CC1=C([O-])C(O)=CO1,3.0863,0.91597,0.70897,3.071,73.39,-0.2227,-0.0758,0.1469,1541.8581,0.119958,-475.032634,-475.021839,-475.020895,-475.069974,36.56,-1580.861460885,-1588.307482679,-1597.1974026821,-1474.274037163
gdb_73217,CC12CCC1COC2=N,2.11605,1.88893,1.43973,2.9214,79.15,-0.2531,0.0283,0.2813,1026.0852,0.172596,-403.168019,-403.159852,-403.158908,-403.200615,31.822,-1938.4832325481,-1951.1338139881,-1962.395718011,-1802.6890299301
gdb_74220,CC1=CC(=O)OCCC1,2.26168,1.52135,0.96988,5.3326,80.26,-0.2538,-0.0345,0.2194,1227.1777,0.160135,-423.075765,-423.067243,-423.066299,-423.109088,32.002,-1892.863955757,-1904.4032187581,-1915.0721267761,-1764.263516315
gdb_77337,NC1C(COC1=O)C#N,3.03486,1.27877,0.94837,1.492,65.63,-0.2643,-0.0154,0.2489,1157.9024,0.114036,-453.990922,-453.98263,-453.981685,-454.02427,29.644,-1542.7584868961,-1550.886610973,-1559.1829074621,-1440.299444885
gdb_92540,CC1OC2CCC2C1O,2.23579,1.74769,1.37578,1.2415,76.78,-0.2392,0.058,0.2972,1051.3581,0.183517,-424.218318,-424.209811,-424.208867,-424.251192,33.38,-1981.9746263201,-1995.3004074441,-2007.155307472,-1839.721473565
gdb_21586,c1c(nc(nn1)O)N,3.96699,2.0527,1.35315,6.0896,60.26,-0.2288,-0.0469,0.1819,822.6034,0.085931,-410.872163,-410.86567,-410.864726,-410.902598,24.657,-1211.551706588,-1218.141806106,-1224.660369598,-1129.402620871
gdb_19923,C1C2N=C3OCC3C12,4.54607,2.18525,1.79001,3.5288,64.53,-0.2378,0.0083,0.2462,740.8592,0.121347,-362.615971,-362.610242,-362.609298,-362.645563,23.32,-1496.601434892,-1506.3384920451,-1514.636043552,-1394.791237187
gdb_105393,CCC1(CC1O)OC=O,1.97262,1.26348,0.94217,4.3403,72.9,-0.2667,0.0044,0.2711,1314.8717,0.155964,-460.166366,-460.15644,-460.155496,-460.201405,35.734,-1813.0410459031,-1823.698658759,-1834.3675667771,-1685.2613882331
gdb_61097,CC(CC#C)(C#C)C#N,2.41961,1.23295,1.03104,3.7753,80.62,-0.2775,0.0048,0.2823,1208.1935,0.120282,-363.554175,-363.544286,-363.543342,-363.588718,35.913,-1690.651690543,-1698.6681180181,-1707.558038021,-1583.077195164
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_8695,C(C(CN)(C#N)O)N,2.72675,1.69317,1.322,4.9797,64.6,-0.2433,0.0354,0.2786,987.1203,0.142431,-397.175057,-397.165942,-397.164998,-397.208373,33.146,-1549.53934915,-1558.927511299,-1568.411054816,-1436.078819351
gdb_8474,CC12CC1(O)C(=O)O2,3.0031,2.13473,1.60507,4.1646,58.31,-0.2616,0.0001,0.2618,820.361,0.105323,-419.672324,-419.664826,-419.663882,-419.703803,27.805,-1407.5585353011,-1415.29634878,-1423.0009042821,-1313.41398754
gdb_88923,CN1CC1CC(=O)C#N,2.55919,1.21582,0.8907,3.7899,74.21,-0.2437,-0.0914,0.1524,1276.5779,0.133995,-417.986997,-417.977649,-417.976705,-418.023175,32.72,-1676.62874692,-1685.87195449,-1695.354870498,-1562.830617279
gdb_86545,CC1CC(C1)C1(O)CC1,3.6332,0.9344,0.91016,1.2722,86.21,-0.2336,0.0664,0.3,1440.3773,0.204208,-388.266771,-388.256829,-388.255884,-388.30201,37.516,-2148.7125527461,-2162.9155914521,-2175.955855981,-1994.8285206761
gdb_95539,CC1COC=NC1C=O,2.96418,1.36593,1.10317,2.3585,72.04,-0.2472,-0.0288,0.2185,1112.141,0.147699,-439.107701,-439.099217,-439.098273,-439.14098,31.137,-1764.2999118371,-1774.973839927,-1785.04975194,-1642.049235966
gdb_94697,CC1COC2(C)CN1C2,3.30673,1.39108,1.20577,0.2608,81.84,-0.2078,0.0821,0.2899,1138.1502,0.195083,-404.3211,-404.312681,-404.311737,-404.353344,34.083,-2034.2003178631,-2048.469872523,-2060.917768556,-1884.814270305
gdb_127779,Cn1c2c[nH]cc2nn1,3.56581,1.64852,1.13544,5.2097,75.85,-0.1955,-0.0163,0.1792,1009.4744,0.115794,-412.986042,-412.978943,-412.977999,-413.01758,27.158,-1515.4969859,-1524.373728214,-1532.670652212,-1411.797986105
gdb_123062,C1C(CO1)OCCCO,6.69693,0.51635,0.50172,3.209,76.35,-0.2466,0.071,0.3176,2165.7604,0.180747,-461.318074,-461.307782,-461.306838,-461.355322,35.163,-1907.8965613611,-1920.101611411,-1931.9565114391,-1768.1321093
gdb_83637,CC1C2CCC2C1(C)O,2.08004,1.65117,1.30173,1.2888,84.47,-0.2441,0.0709,0.315,1136.3936,0.204954,-388.26916,-388.25983,-388.258886,-388.302594,37.027,-2150.2116717471,-2164.7987459611,-2177.839637999,-1995.1949859321
gdb_60352,CC(C)COC(C)C#N,3.26582,0.70978,0.68302,4.4856,84.22,-0.2764,0.02,0.2964,1779.8069,0.191082,-404.363629,-404.352518,-404.351574,-404.400969,39.143,-2060.8876481241,-2073.467948556,-2085.915844589,-1914.69938643
gdb_58480,CC(C)C1(C)NC1C#C,2.31224,1.30131,0.99421,1.7711,89.38,-0.2404,0.0369,0.2772,1303.9372,0.191584,-367.158841,-367.14854,-367.147596,-367.193798,39.42,-2069.057187795,-2082.1463980261,-2094.594294059,-1921.6295958261
gdb_59191,CC(O)C1C2OC1C2=O,3.71836,1.01879,0.97384,3.2049,69.45,-0.2603,-0.0146,0.2458,1250.5062,0.133465,-458.894862,-458.886255,-458.88531,-458.928368,31.998,-1643.0124622811,-1652.72065402,-1662.202942519,-1527.641795086
gdb_35291,N#CC1OC1CC1CO1,4.20522,0.82486,0.73847,2.262,70.32,-0.2798,-0.007,0.2728,1476.5852,0.122956,-437.844922,-437.83636,-437.835416,-437.879531,30.136,-1599.74634424,-1608.59422114,-1617.484141143,-1491.701217111
gdb_62621,CC1(C)N2C3CC1(O)C23,2.24678,1.8955,1.61932,2.2518,77.62,-0.2313,0.0644,0.2957,973.4297,0.169782,-403.088518,-403.080039,-403.079095,-403.120664,34.104,-1888.5956395391,-1901.0504381711,-1912.312342194,-1752.519057871
gdb_13934,CC1CCC11COC1,3.17936,1.76648,1.42537,1.9716,74.29,-0.2409,0.0691,0.31,965.516,0.177167,-348.974529,-348.966481,-348.965536,-349.007252,30.202,-1869.5187384301,-1882.2439934411,-1893.505897464,-1736.5539738931
gdb_104689,CCC1(OC)C2CCC12,2.3084,1.423,1.08656,1.0179,85.56,-0.2386,0.0846,0.3232,1250.1121,0.204707,-388.250638,-388.240956,-388.240012,-388.285013,36.66,-2138.588950049,-2152.955141095,-2165.996033133,-1984.162750203
gdb_5069,Cc1c(c[nH]c1N)O,3.25124,1.96766,1.24341,2.0956,67.68,-0.179,0.0558,0.2348,940.1575,0.130384,-379.950418,-379.941571,-379.940627,-379.983798,31.639,-1557.523146157,-1566.191555483,-1575.082102995,-1451.096364739
gdb_81607,CN1C2CC1C2CC#N,2.91994,1.20613,1.05224,3.5663,80.43,-0.2175,0.0329,0.2504,1200.2944,0.159488,-381.993583,-381.985094,-381.98415,-382.027539,31.853,-1817.094754043,-1828.6547248411,-1839.323632859,-1688.787361304
gdb_100615,CC(CO)C(C#C)C#N,2.12273,1.20907,0.81009,3.0251,78.2,-0.2787,0.0122,0.2909,1381.6881,0.144535,-401.919588,-401.909189,-401.908245,-401.955222,36.873,-1782.933164083,-1792.4060399471,-1802.48195196,-1662.416295579
gdb_119544,CCOC12CC1NC2=O,3.07041,1.14594,0.93648,3.2169,73.63,-0.235,0.0049,0.2399,1290.1957,0.146464,-439.06583,-439.057012,-439.056068,-439.100079,32.321,-1738.0254824981,-1748.489822582,-1758.565734595,-1616.383490357
gdb_81432,CC1C2CC1C1(O)CC21,3.21598,1.40743,1.30755,1.2609,81.66,-0.2417,0.0843,0.326,1082.1755,0.183893,-387.045808,-387.037953,-387.037009,-387.077402,32.863,-2010.3989014931,-2024.1344459941,-2035.989346022,-1867.5985608901
gdb_60845,CC(C=O)C1(O)CC1O,2.36121,1.22685,1.07155,4.2972,72.0,-0.2386,-0.0116,0.227,1219.7062,0.155172,-460.149113,-460.138956,-460.138011,-460.184175,36.992,-1802.2146331261,-1812.7272914031,-1823.3955719121,-1674.4494081631
gdb_53104,CC#CC1C(O)C1C#N,2.21058,1.18868,0.97689,4.0275,78.75,-0.2584,0.0109,0.2692,1284.2752,0.122055,-400.721405,-400.7117,-400.710756,-400.757119,33.575,-1658.9141678501,-1667.0454294721,-1675.935349475,-1551.818461838
gdb_22015,Cc1c(=NO)cc[nH]n1,2.54371,1.57888,0.98003,2.4054,80.55,-0.1842,-0.0155,0.1686,1144.441,0.125153,-434.040915,-434.032651,-434.031707,-434.073524,31.356,-1561.858605838,-1570.892852911,-1579.782772914,-1452.198270543
gdb_28836,NC1=CN=CC(=N)C=N1,3.428,1.37423,0.99532,3.0815,89.46,-0.2051,-0.0731,0.132,1126.1229,0.114509,-412.993729,-412.986006,-412.985062,-413.026511,29.347,-1520.320647583,-1528.805824281,-1537.102748279,-1417.402268984
gdb_37044,C1C23CCC12OCCO3,2.73719,1.8308,1.50995,0.775,73.89,-0.2184,0.0838,0.3021,952.2958,0.160837,-422.977742,-422.970561,-422.969617,-423.008939,29.609,-1831.35364105,-1843.73439362,-1854.4033016381,-1701.4191174741
gdb_104599,C1CC1(CO)OC(=O)N,2.32896,1.27425,1.06748,3.0432,68.12,-0.2578,0.048,0.3058,1206.8187,0.146004,-476.24462,-476.234993,-476.234048,-476.279438,35.235,-1713.541963845,-1723.498021639,-1733.573306143,-1592.001000653
gdb_92763,CC1CC=C(C1)C1CC1,3.59613,0.95369,0.82523,0.3077,93.81,-0.2126,0.0334,0.2459,1499.6292,0.206787,-351.166467,-351.157431,-351.156487,-351.200488,35.069,-2222.4467427731,-2237.2189321421,-2250.25982418,-2068.0544284131
gdb_54282,CC(=O)C1(CC#N)CO1,3.37113,1.1247,0.91603,3.4315,69.4,-0.2673,-0.0447,0.2226,1240.2746,0.121184,-437.897491,-437.888102,-437.887158,-437.932899,32.551,-1632.7338648611,-1641.062791818,-1649.952711821,-1525.1901174231
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_42367,O=C(CC#C)CC1CO1,3.056,0.88662,0.74131,3.0073,74.49,-0.2503,-0.024,0.2263,1506.5012,0.132103,-421.782092,-421.772513,-421.771569,-421.818462,33.55,-1708.924125114,-1718.023005614,-1727.505921622,-1595.606667367
gdb_33938,C#CC12CN1CC1NC21,3.26762,1.44971,1.2686,2.3692,78.75,-0.228,0.0342,0.2621,1029.1092,0.136924,-380.782513,-380.775166,-380.774221,-380.813987,29.879,-1684.989049327,-1695.4885299151,-1704.970818414,-1568.495141022
gdb_34843,C#CC1C2CC1C=CC2,3.70563,1.27818,1.18661,0.7569,86.57,-0.2328,0.0119,0.2447,1105.7058,0.160889,-348.718293,-348.710784,-348.70984,-348.749846,30.935,-1941.8987640351,-1954.0749486711,-1964.743856689,-1812.6996810071
gdb_131632,C(c1c(nno1)C#N)O,2.28189,1.73659,0.99702,3.7151,63.62,-0.2926,-0.0723,0.2202,1065.7356,0.076472,-468.783037,-468.775083,-468.774139,-468.816401,27.626,-1264.047227001,-1269.721163379,-1276.239099362,-1181.346560873
gdb_39047,C1C=CC2NC3C1OC23,2.49014,2.23804,1.79142,1.5444,74.7,-0.2239,0.0147,0.2386,857.5656,0.151202,-401.899884,-401.893565,-401.892621,-401.930137,27.049,-1770.568726747,-1782.6018393311,-1792.677751344,-1646.675232314
gdb_2209,CC1OC(C)C1O,3.70002,2.44779,1.85398,0.2336,60.12,-0.2487,0.0547,0.3035,755.893,0.146997,-346.841836,-346.833931,-346.832986,-346.87414,28.584,-1553.767504792,-1563.91558034,-1573.399123857,-1442.781870489
gdb_95259,CC1OCC2CC3C1N23,2.73108,1.78665,1.42043,0.7085,77.61,-0.2296,0.0846,0.3142,995.1923,0.173511,-403.112721,-403.105354,-403.10441,-403.144194,29.985,-1903.7832398661,-1916.935828506,-1928.197732529,-1767.2843446411
gdb_129831,c1c(c(n[nH]c1=O)O)N,3.21892,1.41659,0.98413,4.8098,69.37,-0.2147,-0.0381,0.1766,1099.3227,0.102966,-470.055473,-470.047814,-470.046869,-470.087296,29.917,-1434.660649011,-1442.296806032,-1450.000106516,-1337.622029742
gdb_93560,CC(=O)C1=CC(O)CC1,3.44208,1.00034,0.80839,3.0402,79.73,-0.2453,-0.0546,0.1907,1410.1189,0.158211,-423.060668,-423.051411,-423.050467,-423.095335,33.871,-1883.3904523841,-1894.4684962701,-1905.137404288,-1755.6333850381
gdb_103158,CNC1(C)C(C)OC1=N,1.94716,1.5639,1.24724,2.772,80.26,-0.2257,0.0306,0.2563,1171.0734,0.181231,-420.403329,-420.393304,-420.39236,-420.437863,37.054,-1937.19558408,-1949.5681790331,-1961.423079061,-1795.623906099
gdb_124686,CC(CO)C1=CN=NN1,2.70681,1.33244,0.93104,6.0957,73.4,-0.2438,0.0111,0.2548,1230.6914,0.148991,-435.267719,-435.259076,-435.258132,-435.301346,31.795,-1703.8375371601,-1714.41106381,-1724.486975823,-1581.4450442551
gdb_2157,CC1CCOC1=N,3.40428,3.10914,1.93664,3.015,61.24,-0.254,0.0303,0.2843,703.3651,0.13862,-325.805781,-325.799054,-325.79811,-325.836428,24.931,-1519.2143492161,-1529.2130776221,-1538.104252643,-1413.8223301391
gdb_124055,c1c2c(on1)N=COC2,3.93989,1.63832,1.16558,4.3753,66.02,-0.2324,-0.0468,0.1856,945.7988,0.092456,-452.744414,-452.738132,-452.737188,-452.775716,23.374,-1388.4151182381,-1396.027429917,-1403.138361905,-1298.0431545851
gdb_131532,OC1CN2N=C(O)C=C12,4.96385,1.10096,0.94202,1.2111,69.33,-0.2193,0.011,0.2304,1178.7388,0.114276,-453.921599,-453.914109,-453.913165,-453.95371,28.47,-1499.257680489,-1507.889066784,-1516.185990782,-1396.0224098451
gdb_127177,CN(C=O)c1c[nH]nc1,4.26129,1.03483,0.87274,2.9577,73.31,-0.2238,0.0038,0.2275,1269.3732,0.126102,-434.103573,-434.095284,-434.09434,-434.137555,29.565,-1601.17706476,-1610.195624108,-1619.085544111,-1492.378299322
gdb_46404,N=C1OCC1NCC#C,3.24805,0.99421,0.89283,2.6008,75.26,-0.2434,0.019,0.2624,1324.7439,0.135575,-417.948861,-417.939994,-417.93905,-417.983316,32.201,-1652.698063696,-1662.243103095,-1671.726019103,-1537.818736048
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_40586,C1CC1C1C2C3CC2N13,5.45846,1.02331,1.0028,1.5792,84.38,-0.224,0.0928,0.3169,1263.0837,0.172252,-365.895698,-365.888345,-365.887401,-365.927856,29.578,-1904.275206922,-1917.4372081971,-1928.69911222,-1768.4621790341
gdb_115133,COC1CNC(=O)C1=O,3.1463,1.28354,0.94349,4.9291,66.76,-0.2294,-0.0702,0.1592,1193.5328,0.124052,-475.054726,-475.046098,-475.045154,-475.088601,30.663,-1594.7243897131,-1603.53022351,-1612.4201435131,-1485.962647306
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_36866,C(C1CN1)C1=NCCO1,4.33646,0.97327,0.86734,1.5721,77.15,-0.243,0.0221,0.2652,1368.6485,0.161273,-419.19734,-419.188829,-419.187885,-419.232078,30.487,-1808.278252593,-1819.823790684,-1830.492698702,-1680.20554822
gdb_80186,CC1C2OC(=O)N(C)C12,2.45098,1.63237,1.36349,4.6803,71.68,-0.2352,0.0564,0.2916,1031.4447,0.14793,-439.119123,-439.110574,-439.109629,-439.152524,31.225,-1771.4673196351,-1782.10045964,-1792.175744144,-1649.293199862
gdb_10634,CCC1(OC1C)C#C,2.57768,1.76539,1.24609,1.7571,74.86,-0.2574,0.0286,0.286,1045.9794,0.15032,-347.759778,-347.750545,-347.749601,-347.793439,33.604,-1735.103173085,-1745.307724443,-1755.384263965,-1616.097973762
gdb_34600,C#CC1=CCC2OC2C1,3.82249,1.1809,0.9819,1.8091,82.97,-0.2296,-0.0158,0.2137,1191.3804,0.136125,-384.660178,-384.652357,-384.651413,-384.692512,30.427,-1769.097845651,-1779.3005144821,-1788.78343049,-1653.5037852521
gdb_87685,CC1CC11CN(C)C1=O,3.03031,1.1523,0.97174,3.5301,83.18,-0.2377,0.0372,0.275,1306.7242,0.170228,-403.163753,-403.154226,-403.153282,-403.198292,34.322,-1935.806279154,-1947.6034483541,-1958.865352377,-1801.231326523
gdb_17027,N#CC1C2CC1N2C,6.92296,1.32313,1.27803,3.9012,70.63,-0.2369,0.0206,0.2576,966.2433,0.13118,-342.716437,-342.709398,-342.708454,-342.747481,26.904,-1547.373815591,-1557.1773886981,-1566.06793621,-1439.737196821
gdb_101631,CCC(C)CC(O)C#C,2.95986,0.75001,0.70812,1.2127,88.79,-0.2631,0.033,0.2961,1742.278,0.202104,-388.261205,-388.249735,-388.248791,-388.298693,41.466,-2145.2198376521,-2158.4640426061,-2171.504934644,-1992.7470733231
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_44126,O=C1CC2C(O1)C2C#C,2.54479,1.65495,1.33754,4.0377,70.17,-0.2567,0.0043,0.261,977.5103,0.112362,-420.620465,-420.613007,-420.612062,-420.65261,28.682,-1607.8443478851,-1616.4970694861,-1624.793365975,-1505.2466263851
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_18900,OC12C3C1C1C3C21O,3.2382,2.58109,1.83573,0.1047,60.25,-0.2157,0.0632,0.2789,726.9541,0.105752,-382.411172,-382.404694,-382.40375,-382.44125,26.301,-1380.3591576961,-1388.7376578641,-1396.442213366,-1285.591493498
gdb_93998,OC1COC(C=O)C1=O,2.58189,1.41878,1.1502,2.0983,62.44,-0.2566,-0.062,0.1946,1066.6503,0.110516,-494.911356,-494.902987,-494.902043,-494.944956,29.859,-1517.0293628781,-1525.109168762,-1533.40609276,-1414.832619629
gdb_89787,CN1CC2(CC2)C1C=O,1.95579,1.63959,1.00956,2.7575,81.06,-0.2227,-0.0263,0.1964,1228.0075,0.168893,-403.113662,-403.104362,-403.103418,-403.148334,33.958,-1904.373725835,-1916.313339578,-1927.575243601,-1769.882231901
gdb_95853,CC1CNCC(O1)C#N,2.35654,1.43455,1.13859,2.7371,75.54,-0.2295,0.0175,0.247,1151.8679,0.16088,-419.219222,-419.21066,-419.209715,-419.252335,32.447,-1822.009404531,-1833.5229396631,-1844.191220172,-1692.9169980331
gdb_130105,c1(nc2n(n1)nno2)N,5.65165,1.40946,1.12878,3.12,61.59,-0.245,-0.0675,0.1774,950.2693,0.067764,-480.987965,-480.981638,-480.980694,-481.018531,24.115,-1083.16211017,-1088.967195929,-1094.892135907,-1004.722857661
gdb_68708,CC12CC1(C#C)C1CC21,2.37793,1.63198,1.33526,0.953,86.96,-0.2296,0.0411,0.2707,1060.9231,0.158246,-348.685564,-348.677174,-348.67623,-348.718025,33.408,-1921.361021974,-1932.9843711811,-1943.653279199,-1792.7317171181
gdb_109356,C1CN=C(NC=N1)CO,3.38617,1.19328,0.92165,2.2283,76.19,-0.2436,-0.016,0.2276,1243.1136,0.14991,-435.279365,-435.271048,-435.270103,-435.31256,31.109,-1711.145506974,-1721.9236015581,-1731.998886062,-1588.481930181
gdb_14967,CCC1=NCCCO1,4.31485,1.46797,1.15475,1.7878,73.13,-0.2382,0.035,0.2732,1077.6962,0.166753,-365.093094,-365.08499,-365.084046,-365.1261,29.725,-1795.315171671,-1807.116105925,-1817.785641452,-1668.905366148
gdb_82228,OC1C2CC2C2CC1O2,2.37271,2.05197,1.47986,0.7674,72.97,-0.2354,0.064,0.2994,944.2223,0.161841,-422.991602,-422.984475,-422.983531,-423.022757,29.625,-1840.0509157901,-1852.465553846,-1863.134461864,-1710.090036836
gdb_109942,CCC1C(C)CC11CO1,2.13743,1.3538,1.00071,1.8526,85.33,-0.2534,0.0693,0.3226,1315.4751,0.204578,-388.268423,-388.258762,-388.257818,-388.30274,36.792,-2149.749197614,-2164.1285663491,-2177.169458387,-1995.286602246
gdb_52071,O=COCC1(CO1)C#N,2.65737,1.11255,0.93462,6.3567,63.82,-0.2923,-0.0153,0.277,1236.7698,0.098639,-473.817628,-473.808922,-473.807978,-473.852339,29.677,-1446.2858807451,-1453.2656633521,-1460.969591345,-1351.419697634
gdb_16485,CC12C3CC(C13)C2O,2.82795,2.5536,1.76447,1.306,71.28,-0.2405,0.08,0.3205,816.0761,0.154254,-347.757943,-347.750719,-347.749774,-347.788803,28.755,-1733.9516940701,-1745.4169110091,-1755.492823022,-1613.188842038
gdb_36257,N#CCC1C2C3CC2C13,5.24953,0.95598,0.92903,4.1376,80.51,-0.3,0.0378,0.3378,1280.5198,0.14891,-364.751647,-364.744258,-364.743314,-364.784086,28.692,-1814.224527877,-1825.5868333401,-1835.662745353,-1691.95879179
gdb_125331,CC1=Cn2c(ccn2)C1,5.01901,1.25558,1.01693,3.0826,83.69,-0.2103,-0.0103,0.2,1150.2709,0.138694,-380.908312,-380.901069,-380.900125,-380.939838,28.239,-1763.929054018,-1774.493795542,-1783.97671155,-1647.4677761811
gdb_50848,C1CN1CC(=N)NC=O,3.93977,0.8669,0.77729,4.8648,75.98,-0.248,-0.0187,0.2293,1471.1008,0.148218,-435.265049,-435.256137,-435.255193,-435.299703,31.943,-1702.16208813,-1712.5668148591,-1722.642726872,-1580.414046968
gdb_46233,O=C1CNC11CC1C#C,2.68933,1.38648,1.11281,2.4834,77.71,-0.2322,-0.0314,0.2008,1115.2261,0.122395,-400.688076,-400.679606,-400.678662,-400.721413,31.695,-1637.999920389,-1646.906155626,-1655.796075629,-1529.412625484
gdb_11721,CC1CC2(NC12)C=O,5.05817,1.39471,1.22894,2.8554,71.82,-0.2451,-0.0276,0.2175,1001.9934,0.14171,-363.834354,-363.8267,-363.825756,-363.866234,28.663,-1633.296112925,-1643.6023207411,-1653.085864258,-1519.5506940401
gdb_127272,Cn1cc(c(=O)cn1)O,3.35097,1.39136,0.98931,4.7089,75.25,-0.2165,-0.0416,0.1749,1128.1381,0.113969,-453.978518,-453.970731,-453.969787,-454.011524,28.662,-1534.9748652601,-1543.419881382,-1551.71680538,-1432.301215171
gdb_104954,OCC1(CO1)C#CC=O,2.89801,0.83036,0.7026,3.7828,74.83,-0.272,-0.0706,0.2014,1554.9602,0.109355,-457.702632,-457.693138,-457.692194,-457.738717,32.069,-1522.7290271251,-1530.103512893,-1538.400436891,-1422.347667413
gdb_27671,C#Cc1c([nH]c(n1)O)O,3.16141,1.29149,0.91691,2.0724,70.31,-0.189,0.0191,0.208,1163.4918,0.088829,-452.753533,-452.745354,-452.74441,-452.785959,30.923,-1394.1373728091,-1400.559299915,-1407.670231903,-1304.470729272
gdb_133179,Cc1cc(noc1=O)F,3.0921,1.38945,0.96431,4.5914,64.18,-0.2712,-0.0898,0.1814,1102.2481,0.087387,-497.859828,-497.852261,-497.851317,-497.892153,27.736,-1376.206930643,-1383.012893257,-1390.1238252451,-1286.6162156951
gdb_97030,CN=C1NC=CC2OC12,3.39009,1.38325,1.05805,3.4162,79.35,-0.2108,-0.011,0.1998,1130.6746,0.137157,-418.003302,-417.995406,-417.994462,-418.035698,30.19,-1686.860281165,-1697.014631803,-1706.497547811,-1570.688912486
gdb_77754,CN1C(=O)C2C(O)C12C,2.07629,1.6311,1.44153,3.3285,73.16,-0.2318,0.0145,0.2462,1045.2428,0.14584,-439.078808,-439.069565,-439.06862,-439.112388,33.871,-1746.1692943,-1756.366943059,-1766.442227563,-1624.107498638
gdb_79882,CC1C2C3OCC3C12O,2.39036,1.73633,1.37633,1.7022,74.49,-0.2388,0.0638,0.3026,1015.9481,0.158808,-422.951191,-422.943017,-422.942072,-422.983417,32.15,-1814.6926495911,-1826.450285724,-1837.118566233,-1685.403832776
gdb_101091,COC(C)C1(CN1)C=O,2.08952,1.25414,1.18695,4.0031,75.83,-0.2409,-0.0302,0.2107,1218.1521,0.167982,-440.252176,-440.242011,-440.241066,-440.287571,36.113,-1854.6166546981,-1866.012845647,-1877.274122161,-1720.3228260991
gdb_133656,CC(C)C(O)C(F)(F)F,2.45462,1.14981,1.0798,1.718,60.6,-0.2875,0.0626,0.3501,1207.689,0.141979,-570.603401,-570.593533,-570.592588,-570.638365,35.879,-1660.5864793351,-1670.39130746,-1680.4665919641,-1539.4508869571
gdb_76786,CC1C(C)C2(CC2)C1C,1.85048,1.75514,1.12306,0.2275,92.28,-0.2556,0.0776,0.3332,1247.2895,0.227844,-352.343387,-352.333312,-352.332368,-352.377656,39.309,-2333.1230151391,-2349.0203281451,-2363.247212193,-2165.5153612391
gdb_108174,OCC12CC=CC1C2O,2.59185,1.388,1.20685,1.6736,75.66,-0.229,0.006,0.235,1109.5992,0.159439,-423.011416,-423.002946,-423.002001,-423.044259,32.985,-1852.4843791161,-1864.0562725851,-1874.724553094,-1723.5827353541
gdb_93687,CC1(CCC(CC1)O)C,2.96384,1.07897,0.99361,1.3874,88.19,-0.2579,0.0736,0.3315,1358.0214,0.229635,-389.522747,-389.513084,-389.51214,-389.556163,38.935,-2308.997176616,-2325.1523958211,-2339.379279869,-2140.5982338671
gdb_39041,C1C2CC=CC3CC12O3,2.46269,2.16977,1.4536,1.8132,79.55,-0.2192,-0.0005,0.2186,942.795,0.16163,-385.835644,-385.828829,-385.827885,-385.866244,29.193,-1878.8617199311,-1891.4727683041,-1902.141676322,-1748.8085971541
gdb_53659,CC#CCOC(C)C=O,4.70658,0.56403,0.52092,3.0834,82.76,-0.2508,-0.0284,0.2224,2102.4494,0.153992,-422.999015,-422.987738,-422.986794,-423.038547,37.064,-1844.7026400071,-1854.513115713,-1865.182023731,-1719.998403946
gdb_15253,CCN1C(C)C1C=O,2.8217,1.61199,1.4196,1.5591,74.25,-0.2289,-0.0335,0.1954,1006.0204,0.163437,-365.045391,-365.03638,-365.035436,-365.078817,32.501,-1765.381109844,-1776.6128934351,-1787.282428962,-1639.234858101
gdb_96080,CC1COCC2(O)CC12,2.49045,1.51099,1.10115,1.8845,77.88,-0.2403,0.0778,0.3181,1164.8388,0.18295,-424.214647,-424.205963,-424.205019,-424.247435,34.348,-1979.6710407811,-1992.885752812,-2004.74065284,-1837.363922252
gdb_17629,CC(O)C(O)C1CC1,3.20866,1.44794,1.08325,0.4312,70.98,-0.2453,0.066,0.3113,1132.6339,0.174641,-386.122227,-386.112528,-386.111583,-386.156839,35.187,-1825.5247099491,-1837.213320092,-1848.475224115,-1693.489286241
gdb_16030,CC1C2CCC12C#N,3.30613,1.74137,1.41466,4.4661,74.04,-0.2652,0.0197,0.2849,932.3373,0.143228,-326.721329,-326.713825,-326.712881,-326.752883,28.493,-1699.0477609631,-1709.4487226381,-1718.932266155,-1585.3537978161
gdb_69915,CC12OC1C1OC2C1=O,2.88272,1.75026,1.41484,1.8351,64.4,-0.2652,-0.0225,0.2427,923.7455,0.11164,-457.713582,-457.706455,-457.705511,-457.745095,27.633,-1529.6002506751,-1538.460050246,-1546.756974244,-1426.3499198151
gdb_88065,CN1CC11COC1C=O,2.32262,1.38707,1.08894,3.9048,73.1,-0.2388,-0.0327,0.2061,1172.3518,0.145085,-439.030184,-439.02117,-439.020226,-439.064635,32.197,-1715.6572966841,-1725.998645004,-1736.074557017,-1594.142061361
gdb_125582,CC1=NNC(=N)N1C=O,2.33118,1.82516,1.03084,4.0659,71.49,-0.2174,-0.0338,0.1836,1086.3536,0.112802,-450.15641,-450.148014,-450.14707,-450.18951,30.271,-1485.728586449,-1493.790822081,-1502.087746079,-1382.75373204
gdb_104359,CCC1(C)CCCC1=O,2.38565,1.38952,1.14358,2.5783,84.93,-0.2301,-0.0133,0.2168,1224.518,0.205398,-388.338617,-388.328949,-388.328005,-388.372859,37.012,-2193.7965643601,-2208.1715405321,-2221.21243257,-2039.2869058171
gdb_106701,CCC12CC1(C)C1NC21,2.40212,1.46272,1.18178,1.2488,86.48,-0.2253,0.0929,0.3182,1188.2246,0.194057,-367.162274,-367.153203,-367.152259,-367.195828,35.184,-2071.2114261921,-2085.0724724931,-2097.520368526,-1922.9034390961
gdb_92488,OC1CC2COC1CO2,2.59023,1.66978,1.6362,0.864,69.31,-0.2483,0.0724,0.3207,944.0345,0.162317,-460.16498,-460.157691,-460.156747,-460.196624,29.432,-1812.1713184291,-1824.483672518,-1835.152580536,-1682.261267704
gdb_37850,C1C2C3OC2C2OC3C12,2.68677,2.58431,1.97111,3.0809,68.54,-0.2265,0.039,0.2656,774.6306,0.140299,-421.779917,-421.774673,-421.773729,-421.80921,23.713,-1707.5592930391,-1719.378425054,-1728.861341062,-1589.800954099
gdb_14583,C(=O)C#CC#CC#N,47.31512,0.55858,0.55206,2.648,88.85,-0.2944,-0.1283,0.1661,1771.6672,0.047464,-359.02647,-359.018836,-359.017892,-359.059078,24.54,-1127.7121116251,-1130.9224476691,-1135.662023146,-1067.9073663801
gdb_102559,CC1CC1C(CO)CO,2.41283,1.01156,0.80965,3.1565,82.18,-0.2417,0.0621,0.3038,1504.1566,0.204555,-425.406813,-425.396237,-425.395293,-425.442725,38.937,-2099.9143153611,-2113.7188858521,-2126.75977789,-1946.1965731761
gdb_95725,OC1CCOC(=O)CC1,2.63107,1.29828,1.05815,3.7255,71.06,-0.2616,0.0134,0.275,1176.297,0.160545,-460.197978,-460.189434,-460.18849,-460.231435,32.253,-1832.8778604111,-1844.402690705,-1855.071598723,-1704.105483503
gdb_33896,C#CC12CN1C1COC21,4.07163,1.31509,1.19813,0.6817,76.22,-0.2349,0.0059,0.2408,1043.3019,0.123878,-400.627287,-400.619994,-400.61905,-400.658826,29.022,-1599.8542757881,-1609.4990891181,-1618.389009121,-1490.138719701
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_40286,C1CC2(CC2)CCOC1,2.51576,1.46632,1.13879,1.1189,84.91,-0.2406,0.0758,0.3165,1181.7035,0.208333,-388.283647,-388.275155,-388.274211,-388.31667,33.782,-2159.30239463,-2174.4153213861,-2187.456213424,-2004.0278026161
gdb_48433,O=CC1(CCC#C)CN1,3.68003,0.81842,0.73555,1.7595,79.48,-0.2585,-0.0423,0.2162,1531.6202,0.145431,-401.900936,-401.891461,-401.890517,-401.935939,34.17,-1771.2288662151,-1781.2815603951,-1791.357472408,-1650.316039532
gdb_31545,CNc1cc(c(o1)O)O,3.33251,1.13073,0.86333,2.7867,70.28,-0.1663,0.0466,0.2129,1293.8965,0.122665,-475.025641,-475.016096,-475.015152,-475.060408,33.745,-1576.4732904481,-1584.703698492,-1593.5936184951,-1468.271286069
gdb_16771,COC1CC2OC2C1,4.06698,1.59262,1.48947,2.604,67.48,-0.2431,0.085,0.3281,928.2226,0.154075,-384.921596,-384.91411,-384.913166,-384.953513,28.145,-1699.9695716841,-1711.269753756,-1721.346293278,-1579.613972993
gdb_68698,CC12CC(=O)C1(O2)C#N,2.02285,1.86229,1.13692,5.1469,68.99,-0.2705,-0.0558,0.2147,1052.735,0.098517,-436.67576,-436.667562,-436.666618,-436.708696,29.784,-1493.9382866961,-1501.237471384,-1508.9413993771,-1398.214298782
gdb_133746,CCC(C)(O)C(F)(F)F,2.38402,1.22511,1.1754,1.6508,60.45,-0.2861,0.0687,0.3548,1154.4095,0.141373,-570.608581,-570.598666,-570.597722,-570.643138,36.514,-1663.836975955,-1673.612311157,-1683.6882231701,-1542.4459874141
gdb_11752,CCC12CC1C(C)O2,4.51083,1.37837,1.2488,1.4387,75.46,-0.227,0.0851,0.3121,1075.6911,0.175939,-348.977072,-348.96862,-348.967676,-349.009766,32.007,-1871.1144938171,-1883.5862351921,-1894.848766724,-1738.1315315191
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_122663,OCCOC1CCC=C1,4.50426,0.77695,0.69289,2.4132,81.79,-0.2503,0.0147,0.265,1646.1591,0.18281,-424.224583,-424.215293,-424.214348,-424.260054,33.962,-1985.9059702051,-1998.740411782,-2010.594684301,-1845.282458323
gdb_78511,CC12CC3(C)C1C(O)C23,2.34493,1.74314,1.16065,1.6872,83.25,-0.248,0.0649,0.3129,1127.0184,0.180986,-387.025974,-387.016989,-387.016045,-387.058944,35.122,-1997.9528879871,-2010.9793473181,-2022.834247346,-1856.0159997681
gdb_55051,CC(=O)N1CC1CC#C,3.9285,0.88352,0.78752,2.9937,79.73,-0.2467,0.0055,0.2522,1460.5087,0.144514,-401.918299,-401.908459,-401.907515,-401.953996,34.804,-1782.124304982,-1791.947958377,-1802.02387039,-1661.6469695451
gdb_57755,CC(C)C#CC(C)(C)O,2.96097,0.71607,0.67363,1.3188,92.11,-0.2415,0.0487,0.2902,1856.5896,0.20138,-388.27646,-388.264672,-388.263728,-388.314756,42.614,-2154.7924874471,-2167.8371445391,-2180.878036577,-2002.8267503901
gdb_59183,CC(O)C1N2CC1(C)C2,2.52299,1.35514,1.04776,1.1622,82.81,-0.2276,0.069,0.2966,1244.6287,0.193343,-404.272043,-404.262574,-404.261629,-404.306294,36.203,-2003.41660885,-2017.02727906,-2029.474547584,-1855.289971855
gdb_91597,CC1CC2CC1C(=O)C2,2.07953,1.97667,1.40683,2.971,80.83,-0.2297,-0.0085,0.2212,1032.1652,0.185083,-387.140366,-387.132613,-387.131669,-387.172374,31.525,-2069.734897515,-2083.5344479341,-2095.389347962,-1927.1943456381
gdb_103400,COC1(C)C2NC2C1=O,2.27696,1.57375,1.39001,2.9491,72.53,-0.2236,-0.0246,0.199,1048.4693,0.145215,-439.035632,-439.026498,-439.025554,-439.069595,33.308,-1719.0759657161,-1729.342012956,-1739.417924969,-1597.254506001
gdb_30514,Cc1cncoc1=NC,2.47192,1.64951,1.00154,0.3727,81.65,-0.2249,-0.0474,0.1775,1162.1,0.135948,-418.046012,-418.037339,-418.036395,-418.079889,31.045,-1713.661190555,-1723.3279667,-1732.810882708,-1598.419162705
gdb_131249,C#Cc1ncc(nn1)O,6.12004,1.07164,0.91196,1.5199,75.3,-0.2488,-0.0785,0.1703,1163.9736,0.077561,-431.645639,-431.6385,-431.637556,-431.677351,26.837,-1314.504598182,-1320.690581904,-1327.208517887,-1231.023310858
gdb_1677,CCC(O)C(N)=O,4.47106,1.80515,1.41321,3.9902,57.39,-0.2589,0.0193,0.2781,870.3957,0.135418,-362.955075,-362.946637,-362.945693,-362.987951,29.826,-1476.2218250991,-1485.146258097,-1494.037433118,-1371.972499911
gdb_113492,OCC1CC11CN=CO1,2.88626,1.21761,1.05662,1.5761,72.1,-0.2416,0.0155,0.2571,1182.8032,0.147978,-439.073937,-439.065533,-439.064589,-439.107603,31.168,-1743.1126979611,-1753.8368267711,-1763.912738784,-1621.104868073
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_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_92901,CC1C(O)CC=CC1O,2.11718,1.70539,1.31447,3.164,79.2,-0.2397,0.0188,0.2586,1089.082,0.183354,-424.242898,-424.233976,-424.233032,-424.275736,35.236,-1997.3987975401,-2010.464162429,-2022.319062457,-1855.123054461
gdb_86072,NC1=C(CC(O)C1)C=O,2.33201,1.27677,0.84701,6.2946,79.71,-0.2126,-0.0305,0.1821,1313.9379,0.147325,-439.116798,-439.107683,-439.106739,-439.150597,34.006,-1770.0083612101,-1780.286331121,-1790.362243134,-1648.083990019
gdb_76040,CC1C(C#N)C1(O)C=O,2.41641,1.26174,1.13686,1.8504,71.8,-0.2689,-0.0548,0.2142,1143.3362,0.121209,-437.897765,-437.888265,-437.88732,-437.932115,33.524,-1632.905802327,-1641.165075785,-1650.054368279,-1524.698150367
gdb_45618,O=C1CC=C(C1)C1CN1,3.97456,0.99353,0.85182,1.6523,80.48,-0.2347,-0.0222,0.2125,1341.445,0.148167,-401.953602,-401.94547,-401.944525,-401.987158,30.559,-1804.2772552091,-1815.172693976,-1825.24797848,-1682.4564230031
gdb_69415,CC12CC(CC#N)C1N2,4.54298,0.89231,0.81578,2.8556,80.23,-0.2642,0.0336,0.2977,1416.9412,0.159544,-382.052523,-382.043766,-382.042822,-382.086311,32.719,-1854.0801345031,-1865.4719328891,-1876.140840907,-1725.6673202521
gdb_41726,C1OC2C3COC2C1C3,3.25363,1.72954,1.71889,0.9922,72.51,-0.2317,0.0891,0.3208,891.5073,0.164024,-423.032804,-423.026639,-423.025695,-423.063006,26.454,-1865.9055416081,-1878.923843322,-1889.59275134,-1735.346646577
gdb_24967,c1coc2c1oc(=O)o2,5.39006,1.39334,1.10714,4.1656,57.14,-0.227,-0.0076,0.2194,963.0535,0.067141,-492.530952,-492.524815,-492.523871,-492.561896,23.039,-1279.0076690701,-1284.933864066,-1290.858804044,-1201.886185461
gdb_41248,C1OC23CC4C2CN4C13,2.9747,2.12692,1.71955,0.8186,74.03,-0.2218,0.0593,0.2811,846.9817,0.150765,-401.830065,-401.824085,-401.823141,-401.859974,26.197,-1726.7566758761,-1739.0025140111,-1749.078426024,-1602.6473183471
gdb_128937,c1c(nno1)NCC#N,3.82615,1.04982,0.92638,4.1305,63.92,-0.245,-0.0459,0.1991,1196.899,0.089691,-448.896144,-448.888407,-448.887463,-448.929754,27.185,-1322.751948969,-1329.450607544,-1336.561539532,-1233.468085922
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_111496,CCC1C2CC2CC1C,2.49259,1.30586,1.06709,0.2401,91.34,-0.2582,0.0756,0.3337,1295.5529,0.230533,-352.363413,-352.354058,-352.353113,-352.397002,37.028,-2345.689510373,-2362.0386298591,-2376.264886398,-2177.655150353
gdb_95844,CC1CCCC(N1)C#N,2.30306,1.36476,1.091,4.4536,82.1,-0.2365,0.0297,0.2662,1219.1892,0.184921,-383.300567,-383.291817,-383.290873,-383.333764,33.916,-2009.3873569851,-2022.5606534221,-2034.41555345,-1867.2327231431
gdb_61652,CC(CC1CCC1)C#N,4.00307,0.77498,0.68141,4.2336,87.11,-0.2991,0.0388,0.3379,1667.6128,0.194282,-367.226248,-367.216495,-367.215551,-367.261689,35.738,-2111.3556869581,-2124.7887721211,-2137.236668154,-1964.2318093451
gdb_13136,CCCC1CCC1O,3.52375,1.1157,0.94668,1.4616,78.09,-0.2522,0.0752,0.3274,1320.0571,0.200083,-350.20008,-350.190901,-350.189957,-350.23401,34.236,-2010.7114009751,-2024.5040487951,-2036.952572337,-1865.1330780291
gdb_70154,CC12COCC=CC1N2,2.43216,1.7535,1.26754,1.2352,79.39,-0.243,-0.0086,0.2345,1054.7159,0.172564,-403.118082,-403.109909,-403.108965,-403.150319,32.245,-1907.1473156151,-1919.7941320011,-1931.056036024,-1771.1278372661
gdb_50235,O=CC1OC2C3CC3C12,2.99518,1.6061,1.39098,3.7698,71.46,-0.2451,-0.0277,0.2174,966.1947,0.135868,-421.762891,-421.7557,-421.754756,-421.794618,28.112,-1696.8753248051,-1707.472696797,-1716.955612805,-1580.644342771
gdb_104540,CC#CCC1(CO)CN1,2.52725,0.98712,0.83922,1.9559,83.38,-0.237,0.0495,0.2865,1480.5639,0.168992,-403.092965,-403.082369,-403.081425,-403.130446,36.914,-1891.3861720621,-1902.5125341411,-1913.774438164,-1758.6573509091
gdb_69752,CC12NC1C1NC(=O)C21,3.03378,1.55364,1.31074,4.8712,72.22,-0.2258,0.0289,0.2547,1006.6544,0.136782,-417.971808,-417.964304,-417.96336,-418.003502,29.709,-1667.097512719,-1677.4978468851,-1686.980762893,-1550.4856327221
gdb_58945,CC(C)C12CCC1C2O,2.49514,1.29548,1.07905,1.2799,85.4,-0.2389,0.0755,0.3145,1263.1216,0.204763,-388.266795,-388.256979,-388.256035,-388.301149,37.615,-2148.7276129621,-2163.0097178021,-2176.05060984,-1994.2882354271
gdb_126152,CCC(C)C1=NNN=N1,3.80507,0.94364,0.91162,1.8892,76.82,-0.2833,-0.0234,0.2599,1373.4026,0.160236,-415.388174,-415.379121,-415.378177,-415.423098,32.349,-1767.15319526,-1778.357995964,-1789.026903982,-1638.8370173951
gdb_445,N=C1CCCO1,7.1744,3.54699,2.53157,3.1568,50.78,-0.2549,0.0316,0.2866,515.9607,0.110489,-286.516174,-286.51087,-286.509925,-286.544899,19.419,-1241.674021115,-1249.899409087,-1257.011596093,-1157.574009917
gdb_53227,CC#CC1CC(C)C1=O,3.38835,0.81817,0.74793,2.456,86.9,-0.2274,-0.0186,0.2088,1618.2708,0.156512,-385.882407,-385.872217,-385.871273,-385.919555,35.311,-1908.2059232981,-1918.6991287961,-1929.368036814,-1782.2617294531
gdb_84021,OC1C2CCOCC12O,2.19507,1.64837,1.45562,1.2248,70.25,-0.2245,0.0644,0.2889,1018.4106,0.160396,-460.141507,-460.133415,-460.13247,-460.173578,32.38,-1797.4417996721,-1809.250264034,-1819.918544543,-1667.7996952901
gdb_114868,CCC1OC2CCC2O1,2.93172,1.27865,1.20186,1.1046,77.58,-0.244,0.0768,0.3209,1174.0744,0.182907,-424.225621,-424.216998,-424.216054,-424.259613,32.542,-1986.5573245471,-1999.810314627,-2011.665214655,-1845.005726854
gdb_123363,C#CCN=c1[nH]cno1,4.2024,1.00832,0.91715,3.7751,70.98,-0.229,-0.0052,0.2238,1246.116,0.100123,-432.808543,-432.800308,-432.799364,-432.842579,29.528,-1416.385704404,-1423.66104375,-1431.364971743,-1320.991786224
gdb_101198,COC(C)C1C2CCN12,2.97573,1.10019,0.98399,2.0862,82.08,-0.2271,0.0764,0.3035,1331.3094,0.193346,-404.286316,-404.276748,-404.275804,-404.3213,35.314,-2012.3730448071,-2025.9215916261,-2038.369487659,-1864.706371909
gdb_67818,CC12C=CC3CC1CC23,2.50752,2.19798,1.57148,0.1621,85.83,-0.2266,0.0203,0.2468,943.4606,0.185935,-349.950343,-349.943437,-349.942493,-349.98095,30.177,-2087.169607571,-2101.5012856221,-2113.35618565,-1944.0059392571
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_32319,OCC1=NC=CNC1=N,2.66085,1.53853,0.9807,6.0442,78.11,-0.2148,-0.0522,0.1626,1139.5611,0.126296,-434.094726,-434.086878,-434.085933,-434.12721,29.943,-1595.625492637,-1604.9207834541,-1613.810075948,-1485.886718717
gdb_72944,OC12CCC1C1OCC21,2.70057,1.70632,1.45426,1.9316,73.58,-0.2391,0.0586,0.2977,974.3505,0.159855,-422.9651,-422.95754,-422.956596,-422.996964,30.446,-1823.4206722721,-1835.563598931,-1846.232506949,-1693.904697199
gdb_45873,O=C1NC=CCC1C#N,2.03698,1.84452,1.28196,4.7761,71.35,-0.2392,-0.0319,0.2073,1008.1969,0.114745,-416.86729,-416.859588,-416.858644,-416.899812,28.653,-1601.8541469711,-1610.353128867,-1618.650052865,-1499.132806198
gdb_125137,Cc1c(onn1)OC=O,3.42747,1.14474,0.8628,1.2886,65.28,-0.2618,-0.0591,0.2027,1230.063,0.086096,-489.878176,-489.869527,-489.868583,-489.913411,28.683,-1335.6761243331,-1341.8024947,-1348.913426688,-1247.5161299051
gdb_66110,CC1(OCC2NC12)C#N,2.69266,1.51281,1.36406,4.0204,72.03,-0.2623,0.022,0.2843,1013.4406,0.136574,-417.998201,-417.990201,-417.989257,-418.030563,30.546,-1683.659357756,-1693.7484474581,-1703.231363466,-1567.466653771
gdb_38921,C1C2OC22C=CCOC12,3.17372,1.76691,1.2643,1.4722,74.9,-0.2302,-0.0035,0.2267,974.9942,0.137037,-421.786797,-421.779927,-421.778983,-421.817875,27.8,-1711.876554959,-1722.6753573401,-1732.158273348,-1595.238319584
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_126483,CCC1=NOC=NC1=N,2.70006,1.51474,0.98194,0.7284,74.84,-0.2633,-0.0561,0.2072,1161.8185,0.124635,-434.056761,-434.04865,-434.047706,-434.090074,29.676,-1571.802113452,-1580.932369402,-1589.822289405,-1462.583544493
gdb_60628,CN(C1CC1O)C(C)=O,2.42575,1.35557,1.03671,3.1373,76.09,-0.2384,0.0223,0.2606,1213.5094,0.168896,-440.290434,-440.280439,-440.279495,-440.325474,36.455,-1878.62389402,-1890.126761499,-1901.388665522,-1744.107299726
gdb_131635,c1c(c([nH]n1)C=O)CO,2.74315,1.24836,0.87162,3.177,71.94,-0.2565,-0.0652,0.1913,1241.8523,0.113541,-453.968419,-453.960088,-453.959143,-454.002472,29.262,-1528.637651869,-1536.741303095,-1545.037599584,-1426.6210037031
gdb_19196,CC1C2COC1C2O,3.15168,2.06039,1.67914,0.8106,66.87,-0.2299,0.068,0.2979,848.5912,0.154843,-384.911103,-384.903884,-384.90294,-384.942059,28.575,-1693.3851197471,-1704.8528467221,-1714.929386244,-1572.426484907
gdb_54096,CC(=O)C1(O)C2CC1N2,2.83161,1.44713,1.28947,1.613,72.06,-0.2299,-0.0259,0.204,1052.4012,0.146388,-439.022542,-439.013926,-439.012981,-439.056244,32.443,-1710.8618729061,-1721.4529698081,-1731.5282543121,-1588.876633342
gdb_72373,OC12CC=CC1OC2=N,2.63879,1.70956,1.4127,1.5557,70.33,-0.262,-0.0078,0.2542,958.4737,0.124724,-437.890592,-437.882843,-437.881899,-437.923035,29.358,-1628.4046802701,-1637.762721987,-1646.65264199,-1519.0003686471
gdb_20557,CC(C)n1nccn1,4.42214,1.48722,1.47077,0.6683,70.09,-0.2552,0.0035,0.2587,946.0351,0.143719,-360.060562,-360.052832,-360.051888,-360.093448,27.931,-1614.368558958,-1624.626448581,-1634.109992098,-1500.8942239611
gdb_132690,c1c(nc(c(n1)F)O)F,3.22409,1.3958,0.97409,1.4614,57.17,-0.2511,-0.0578,0.1933,1035.9349,0.065593,-537.990144,-537.983541,-537.982596,-538.021404,24.951,-1212.817392241,-1218.450540534,-1224.374853003,-1135.708458812
gdb_40144,C1CC11OCC11CCO1,2.73554,1.51183,1.26589,2.2392,75.22,-0.2296,0.0662,0.2958,1072.2788,0.158649,-422.969965,-422.961845,-422.960901,-423.00297,31.044,-1826.4735035571,-1838.265025176,-1848.933933194,-1697.673516253
gdb_108769,CCC1=CC(=O)CNC1,2.89469,1.10915,0.87278,3.8264,84.06,-0.2119,-0.0459,0.1659,1370.1797,0.172102,-403.179477,-403.170516,-403.169572,-403.213676,33.338,-1945.6732306701,-1957.8255699641,-1969.087473987,-1810.8849249791
gdb_85874,CC1(C)CC(O)C1C#N,2.13602,1.52896,1.09888,3.7876,78.88,-0.2751,0.0233,0.2984,1178.002,0.169453,-403.162578,-403.152995,-403.152051,-403.196451,36.271,-1935.0689560791,-1946.830984775,-1958.092888798,-1800.0760824541
gdb_13750,CC(=O)C1CN1C=O,4.29655,1.45689,1.223,5.2641,64.37,-0.2514,-0.0408,0.2105,984.3818,0.116629,-399.809925,-399.801687,-399.800743,-399.843294,28.442,-1481.6334627151,-1489.795472278,-1498.093023785,-1381.937342831
gdb_50935,O=CCC(C=O)C1CN1,2.96654,0.97281,0.81042,2.2414,72.94,-0.2563,-0.0578,0.1984,1402.7991,0.144787,-439.062072,-439.052361,-439.051417,-439.0988,33.062,-1735.6673036761,-1745.571278223,-1755.647190236,-1615.5809063461
gdb_127738,Cn1c(c(nn1)N)C#N,2.11217,1.93055,1.01592,1.0138,73.65,-0.2327,-0.0459,0.1867,1087.8896,0.102388,-429.064249,-429.055926,-429.054982,-429.097411,29.626,-1415.968410919,-1423.187901964,-1430.891829957,-1319.665859707
gdb_113130,COC1CC1(C#C)C#C,2.13357,1.3447,1.09571,0.9896,82.68,-0.2269,0.0285,0.2554,1199.369,0.131598,-384.59075,-384.581021,-384.580077,-384.625062,35.884,-1725.5311507991,-1734.536532458,-1744.019448466,-1611.178303202
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_53891,C(C=O)OC(=O)C(=O)N,4.56286,0.76052,0.65505,3.1841,60.29,-0.262,-0.0581,0.2039,1575.2791,0.097651,-511.019565,-511.009943,-511.008999,-511.05661,31.763,-1436.3273129151,-1442.7316697691,-1450.4355977621,-1342.669712138
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_102759,OCC(CC1CN1)C=O,2.65878,0.89862,0.74875,4.5409,75.66,-0.2402,-0.0244,0.2158,1544.1773,0.169079,-440.254545,-440.244392,-440.243448,-440.290963,35.436,-1856.1032235191,-1867.5069445761,-1878.768848599,-1722.451336627
gdb_86894,CC1CC(CC1O)C=O,3.13588,0.99847,0.85609,2.4553,79.21,-0.2471,-0.0187,0.2283,1386.3894,0.181822,-424.250095,-424.240545,-424.239601,-424.284999,35.326,-2001.9149798131,-2014.5862690501,-2026.441169078,-1860.9356703281
gdb_94686,CC1OCC2(C)OC12C,2.45834,1.6577,1.18802,2.371,78.55,-0.2471,0.0819,0.329,1129.1254,0.180464,-424.234565,-424.225129,-424.224185,-424.268099,35.746,-1992.169765043,-2004.9125903061,-2016.767490334,-1850.3307682281
gdb_46125,O=C1NC(CC#C)CO1,3.19455,1.13091,0.91398,4.783,70.28,-0.2623,0.0316,0.2939,1240.4813,0.124773,-437.903881,-437.895615,-437.89467,-437.937408,30.435,-1636.7436473711,-1645.777266935,-1654.666559429,-1528.0195555041
gdb_53060,CC#CC1=NC(C)CO1,4.97806,0.76775,0.69575,0.9397,87.4,-0.2356,-0.0185,0.2171,1666.599,0.146598,-401.949029,-401.939393,-401.938449,-401.986401,33.013,-1801.407656552,-1811.3593217831,-1821.435233796,-1681.98139869
gdb_59239,CC(O)C1C2CC2C1C,2.35804,1.41005,1.036,1.1607,85.05,-0.2496,0.0755,0.3251,1256.4992,0.20488,-388.263821,-388.254127,-388.253183,-388.297959,37.4,-2146.8614011961,-2161.220062134,-2174.260954172,-1992.286481717
gdb_50887,C(C#N)NC(=O)NC=N,4.81257,0.68117,0.65109,3.0511,72.19,-0.2669,-0.0111,0.2558,1665.1656,0.11296,-450.177654,-450.168281,-450.167337,-450.213408,31.928,-1499.059387645,-1506.508546984,-1514.805470982,-1397.749942122
gdb_38880,C1C2NCC3OC2OC13,2.78383,2.1729,1.92671,2.7811,68.23,-0.219,0.0746,0.2937,816.7283,0.153199,-439.072431,-439.066726,-439.065782,-439.102115,25.407,-1742.167669407,-1754.5854450081,-1764.661357021,-1617.661098681
gdb_119112,CC(=O)C1(CCO)CO1,2.40213,1.12518,0.90127,1.7459,71.98,-0.2487,-0.0264,0.2223,1347.9532,0.155655,-460.154656,-460.144385,-460.14344,-460.19079,35.944,-1805.6929155131,-1816.1340377641,-1826.802318273,-1678.6003801981
gdb_85076,CC1OC(=N)C(C)C=C1,2.41333,1.46431,1.10668,2.9752,83.23,-0.2503,0.0111,0.2613,1188.9128,0.171054,-403.176218,-403.167145,-403.1662,-403.210806,33.925,-1943.628178839,-1955.710237125,-1966.971513639,-1809.083974149
gdb_42982,O=C1C2CN2CC11CO1,2.83794,1.71006,1.27687,3.366,69.02,-0.2432,-0.0413,0.202,978.8004,0.124727,-437.852057,-437.844814,-437.843869,-437.883884,27.975,-1604.223620955,-1613.8991822261,-1622.78847472,-1494.432763788
gdb_6285,CC(O)CC(N)C#N,4.11405,1.09861,0.91015,1.567,69.49,-0.2601,0.0164,0.2766,1247.6825,0.153664,-381.134202,-381.125121,-381.124177,-381.167927,33.01,-1672.5066402991,-1682.805318007,-1692.881857529,-1552.925387714
gdb_50073,O=CC1CC1C1CCC1,3.08599,0.94933,0.78682,3.2997,85.06,-0.2438,-0.0153,0.2285,1485.8646,0.182346,-387.079122,-387.070154,-387.06921,-387.113779,33.408,-2031.303736319,-2044.340863303,-2056.195763331,-1890.4254557831
gdb_95864,CN1CCOC(C1)C#N,3.01596,1.17707,0.89113,4.8436,77.51,-0.235,0.0158,0.2508,1294.8148,0.160478,-419.208374,-419.199887,-419.198943,-419.24141,31.967,-1815.202186899,-1826.762785206,-1837.431693224,-1686.061462208
gdb_29199,CC1=COC(=N)N=C1N,3.11983,1.44146,0.99228,6.1009,78.39,-0.2114,-0.0337,0.1777,1146.7154,0.125252,-434.114883,-434.106575,-434.105631,-434.147631,31.504,-1608.2741915501,-1617.280828227,-1626.17074823,-1498.701080006
gdb_66128,CC1(CCC2CC12)C=O,2.77736,1.33363,1.22455,2.7796,81.69,-0.2424,-0.0169,0.2255,1136.4268,0.182802,-387.107485,-387.098836,-387.097892,-387.140629,33.624,-2049.1017740861,-2062.3390764411,-2074.193976469,-1907.2740724331
gdb_845,Cc1coc(n1)C,6.96415,2.07749,1.63256,1.0064,59.82,-0.2274,0.014,0.2414,759.2008,0.113597,-324.627681,-324.620808,-324.619864,-324.658563,24.251,-1407.79761623,-1415.927622834,-1423.632805845,-1315.92402354
gdb_103951,C1CC12CC(C2)(CO)O,3.16897,1.08174,0.96843,2.2983,78.81,-0.2551,0.065,0.3201,1302.0738,0.181316,-424.197387,-424.188159,-424.187214,-424.23111,36.069,-1968.840235441,-1981.713582576,-1993.567855095,-1827.119837827
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_114155,COC1CC2(OC12)C#C,5.40634,0.92283,0.85623,2.7137,77.58,-0.2462,0.0162,0.2624,1352.4664,0.132961,-421.735593,-421.726779,-421.725835,-421.769279,32.517,-1679.7455841231,-1689.324509008,-1698.807425016,-1564.7438922201
gdb_104546,CCC1(CC(=N)O1)C#N,2.48868,1.30476,1.04297,3.2738,74.96,-0.2862,-0.0059,0.2804,1195.9596,0.134888,-418.025587,-418.016716,-418.015772,-418.059413,32.461,-1700.84431923,-1710.386848593,-1719.8697646011,-1585.5702884211
gdb_113185,CC(C)C1(C)CC1CO,2.39325,1.05766,0.85683,1.4268,89.53,-0.2558,0.0777,0.3335,1492.1385,0.226907,-389.473747,-389.462694,-389.461749,-389.509498,41.627,-2278.2492356161,-2293.5322173111,-2307.75847385,-2111.3155263821
gdb_65077,OC1(CC1)C1(CN1)C=O,2.05575,1.88155,1.16033,2.3026,72.49,-0.246,-0.0273,0.2186,1074.5497,0.146071,-439.045688,-439.036924,-439.03598,-439.078939,33.473,-1725.3861962201,-1735.88442179,-1745.960333803,-1603.1179500971
gdb_13195,CNC(=O)C1CCO1,3.99939,1.42776,1.17738,2.7284,65.44,-0.2346,0.032,0.2666,1047.4786,0.142486,-401.012502,-401.004074,-401.00313,-401.046404,29.073,-1608.409733494,-1618.229621835,-1627.713165352,-1495.677114135
gdb_9325,C#CC(=O)OCCO,4.23045,1.09154,0.9083,1.8604,61.99,-0.2779,-0.0481,0.2297,1211.0984,0.104619,-419.659326,-419.650697,-419.649753,-419.693603,29.603,-1399.4021733191,-1406.430274119,-1414.134829621,-1307.01339574
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_87276,CN1CC1(C=O)C(N)=O,2.4338,1.32884,1.14168,2.7034,70.95,-0.2385,-0.0511,0.1874,1141.8875,0.133636,-455.147396,-455.137881,-455.136937,-455.182358,34.168,-1640.6047102481,-1649.742496306,-1659.225412314,-1525.787505991
gdb_20499,CC#Cc1c[nH]nc1,9.02818,0.97825,0.8875,2.2293,76.41,-0.2149,0.0079,0.2229,1252.8326,0.108651,-341.588249,-341.580617,-341.579673,-341.622225,26.469,-1467.2773118131,-1474.9316665951,-1482.636222097,-1374.8515112031
gdb_117693,CCOC(C)(C)CC#C,1.97265,1.15301,0.89408,1.4565,87.99,-0.2477,0.0544,0.3021,1462.2969,0.200897,-388.261349,-388.249921,-388.248977,-388.298031,41.834,-2145.310198948,-2158.58075928,-2171.621651318,-1992.331662365
gdb_112060,CCC1N=COC1C#C,2.15048,1.54196,0.98351,1.2974,78.17,-0.2536,0.0127,0.2663,1214.8223,0.146891,-401.928919,-401.919974,-401.91903,-401.963418,32.675,-1788.788450562,-1799.1737245121,-1809.249636525,-1667.559359343
gdb_92179,CC1OC2CC3C2CC13,2.63302,1.85817,1.63342,1.3193,80.95,-0.235,0.0849,0.3199,958.975,0.185538,-387.063586,-387.056517,-387.055573,-387.094511,30.111,-2021.554756495,-2035.78352307,-2047.638423098,-1878.334612371
gdb_70057,CC12CC1N=C1OCC21,3.12613,1.62126,1.28656,3.6611,75.71,-0.2339,0.0094,0.2432,1011.756,0.14883,-401.908681,-401.901379,-401.900435,-401.940038,29.392,-1776.08892342,-1787.5051946571,-1797.58110667,-1652.8881989231
gdb_65316,CC1(CC1C#C)C1CO1,3.73109,1.02956,0.93296,1.9471,83.23,-0.24,0.0459,0.2859,1299.9934,0.156792,-385.825035,-385.81577,-385.814826,-385.858881,34.939,-1872.2044769501,-1883.2781282731,-1893.947036291,-1744.1882483871
gdb_51217,N=COC12CC3CC1C23,4.53384,1.06878,1.02718,3.3099,77.96,-0.251,0.0212,0.2722,1208.3226,0.148226,-401.88776,-401.880158,-401.879214,-401.920352,29.453,-1762.960807631,-1774.188826168,-1784.264738181,-1640.535056749
gdb_272,CC(C)CCO,6.8197,1.72205,1.47522,1.3839,60.25,-0.2613,0.0807,0.342,850.8528,0.164714,-272.837559,-272.829406,-272.828462,-272.869568,28.734,-1591.264932596,-1602.145938656,-1612.223733196,-1476.106363443
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_47767,O=C1CCNCC1C#N,2.01854,1.68829,1.23228,4.7683,72.99,-0.2515,-0.0399,0.2116,1068.4238,0.138075,-418.040044,-418.031999,-418.031054,-418.072948,30.044,-1709.9162168431,-1719.9770686401,-1729.459357139,-1594.063622736
gdb_9028,OC(C#C)C#CC#N,4.71408,0.93295,0.80313,4.0817,70.5,-0.2914,-0.0605,0.2309,1295.2803,0.069973,-360.194959,-360.186812,-360.185868,-360.228062,28.136,-1233.097855612,-1237.7633850271,-1243.688952514,-1160.2327655501
gdb_57553,CC(C)(C)OCCC#C,3.77756,0.67391,0.66077,1.2577,88.9,-0.2519,0.056,0.3079,1828.4163,0.200845,-388.263023,-388.251505,-388.250561,-388.300715,41.78,-2146.360649014,-2159.5747335361,-2172.615625574,-1994.0158965211
gdb_29958,Cc1c(ncn1C)C=O,3.32751,1.23825,0.91275,7.6553,79.89,-0.2338,-0.03,0.2038,1241.4191,0.135876,-418.064409,-418.055492,-418.054547,-418.098298,31.393,-1725.205473628,-1734.7191375771,-1744.201426076,-1609.970975886
gdb_96846,CN=C1NC(C)C(=O)N1,3.11249,1.18737,0.93129,1.1632,77.61,-0.2257,-0.002,0.2236,1279.1206,0.148021,-435.327458,-435.318217,-435.317273,-435.361867,33.348,-1741.324297311,-1751.5225735791,-1761.598485592,-1619.422516444
gdb_16697,CC1C2CC(O)C1O2,2.69423,2.40261,1.79805,1.7728,66.48,-0.2427,0.066,0.3088,819.4481,0.154806,-384.915094,-384.907826,-384.906882,-384.946129,28.667,-1695.8895081661,-1707.3264872001,-1717.403026722,-1574.980446537
gdb_11732,CCC12CC1C(=O)N2,4.84665,1.38783,1.23324,3.9992,69.22,-0.2432,0.0116,0.2547,1012.0538,0.142245,-363.864589,-363.856934,-363.85599,-363.896627,28.899,-1652.2688475401,-1662.5744278471,-1672.057971364,-1538.6225750771
gdb_96690,CN=C(N1CC1)C1OC1,1.80548,1.78534,0.99948,0.8142,80.96,-0.2332,0.0032,0.2364,1226.6764,0.15791,-419.146203,-419.136846,-419.135902,-419.181468,33.125,-1776.18932486,-1787.203990337,-1797.872898355,-1648.44731773
gdb_41360,C1OC2C3CCC12CO3,2.78457,1.86918,1.67741,2.5917,73.46,-0.2396,0.0624,0.3019,904.4014,0.162705,-422.974959,-422.968435,-422.967491,-423.005483,27.607,-1829.6072835031,-1842.4003094861,-1853.069217504,-1699.2504463701
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_8836,CCC(=N)N(C)C=O,3.75276,1.30911,0.98841,0.8512,72.1,-0.2589,-0.0192,0.2398,1174.5614,0.153464,-381.156664,-381.147697,-381.146752,-381.190461,31.943,-1686.601747457,-1696.971961191,-1707.047873204,-1567.0656755201
gdb_101961,CCC(C=O)(C#N)C#N,1.59667,1.44652,1.35088,2.232,70.66,-0.3038,-0.0817,0.2221,1127.002,0.109733,-416.831421,-416.821734,-416.82079,-416.866496,32.97,-1579.34602665,-1586.599403181,-1594.896327179,-1478.226716354
gdb_58103,CC(O)C(C)(C)C(C)O,2.14022,1.1716,1.11998,2.6423,84.16,-0.2506,0.0651,0.3157,1332.8319,0.225221,-426.631337,-426.619688,-426.618744,-426.666842,44.506,-2240.462526163,-2255.370884985,-2269.597769033,-2073.1184260431
gdb_78531,CC12OC1C1(C)C(O)C21,2.38842,1.60317,1.263,3.2228,75.39,-0.2271,0.0568,0.2839,1090.9814,0.156989,-422.955388,-422.946771,-422.945826,-422.987935,33.954,-1817.3263048641,-1828.80595451,-1839.474235019,-1688.2389184381
gdb_15706,OCC1OCOC1=O,3.42944,1.76292,1.22184,3.0909,53.66,-0.2793,-0.0056,0.2737,924.5661,0.10736,-456.840482,-456.833094,-456.83215,-456.872811,25.905,-1376.4033409601,-1384.20955292,-1391.9141084221,-1282.536152177
gdb_82879,CN1C2CC3OC2(C)C13,2.50192,1.94919,1.4301,1.2643,78.41,-0.2099,0.0869,0.2968,991.4199,0.171388,-403.090219,-403.082466,-403.081522,-403.121874,31.446,-1889.663032348,-1902.5734025141,-1913.835306537,-1753.278343761
gdb_34797,C#CC1C2CC1C1OC21,4.06376,1.3157,1.24129,1.8958,77.11,-0.2511,0.0461,0.2971,1032.6922,0.136815,-384.603612,-384.59671,-384.595766,-384.634651,28.669,-1733.6021715571,-1744.3815211591,-1753.864437167,-1617.1954870031
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_84387,CC1C=CC(O)C1C#C,2.12365,1.72671,1.11741,1.6806,81.7,-0.2491,0.0109,0.26,1131.859,0.158106,-385.866125,-385.857117,-385.856173,-385.899529,34.762,-1897.9888217601,-1909.2237428961,-1919.892650914,-1769.695234219
gdb_7815,CC1=CC(O)COC1,3.15675,1.74396,1.20085,2.2853,70.64,-0.2386,0.0107,0.2494,1013.0915,0.153929,-384.945175,-384.937168,-384.936224,-384.977285,30.225,-1714.7656063951,-1725.738856278,-1735.8153958,-1594.531116941
gdb_63780,CC1(C)CC2C1OC2=N,3.42448,1.25656,1.16538,2.81,80.21,-0.2573,0.0271,0.2844,1150.725,0.170571,-403.143715,-403.135144,-403.134199,-403.176605,33.409,-1923.2322538121,-1935.6293216161,-1946.89059813,-1787.6225388401
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_46178,C#CC1(C(=O)CO1)C#C,1.8588,1.69023,1.32311,0.5906,72.57,-0.258,-0.0488,0.2092,1033.8365,0.084603,-419.333847,-419.325165,-419.32422,-419.36743,31.347,-1428.331593237,-1434.4391383341,-1441.5494428131,-1340.007191451
gdb_6307,CC(OC(C)=O)C#C,3.84079,1.23644,1.06979,1.5371,68.12,-0.2662,0.0108,0.2769,1133.7978,0.126575,-383.746941,-383.737582,-383.736638,-383.782012,32.248,-1590.7146072031,-1599.06235943,-1607.952906942,-1485.70913367
gdb_66138,OC1(CCC2CC12)C=O,2.95836,1.33646,1.2317,2.5578,75.01,-0.2591,-0.0342,0.2249,1093.2775,0.15948,-423.038004,-423.029853,-423.028908,-423.070573,32.004,-1869.1685884081,-1880.940657248,-1891.608937757,-1740.0950071801
gdb_45606,N=C1NC=C(C#C)C1=O,3.69284,1.28126,0.95123,6.1779,79.84,-0.2233,-0.088,0.1353,1136.7077,0.088658,-415.607046,-415.598965,-415.598021,-415.639857,29.614,-1438.891314689,-1445.3753651861,-1452.486297174,-1349.722285789
gdb_14219,CC12CC3N1C2C3=O,4.865,1.81837,1.61908,3.3099,65.45,-0.2469,-0.0126,0.2343,812.8012,0.11913,-362.628066,-362.621472,-362.620528,-362.658565,25.503,-1504.191156247,-1513.385418115,-1521.682969622,-1402.9501092051
gdb_87313,OC1CC1(CC#C)C#N,2.73724,1.24688,1.0008,4.2606,75.63,-0.2575,0.0097,0.2673,1178.4274,0.121999,-400.707552,-400.698437,-400.697493,-400.741303,33.744,-1650.2212856731,-1658.7227776051,-1667.612697608,-1541.8937794941
gdb_111692,COC1C2CCC(O)C12,2.47057,1.54364,1.23646,1.7682,77.67,-0.2462,0.0677,0.3139,1115.078,0.183962,-424.206861,-424.198321,-424.197377,-424.23994,33.268,-1974.7852557071,-1988.0903290341,-1999.945229062,-1832.660742297
gdb_9,CC#C,160.28041,8.59323,8.59321,0.7156,28.78,-0.2609,0.0613,0.3222,177.1963,0.05541,-116.609549,-116.60555,-116.604606,-116.633775,12.482,-670.268090769,-673.980434013,-677.537155025,-631.346845044
gdb_133580,FC(F)(F)C1NC1C#C,2.73481,1.30578,1.09749,2.9159,57.46,-0.2662,0.0209,0.2871,1066.6274,0.084554,-547.04728,-547.039078,-547.038134,-547.080918,29.754,-1300.372467993,-1306.7799623921,-1313.89089438,-1211.780119864
gdb_13747,NC(=O)N1CC1C#C,3.36767,1.76331,1.34882,3.5054,64.78,-0.2498,0.0261,0.276,905.3434,0.106117,-378.69123,-378.683265,-378.68232,-378.723705,29.188,-1395.222963379,-1402.667730155,-1410.371658148,-1301.599248088
gdb_25239,c1c[nH]c2c1C(=O)OC2,3.42797,1.62408,1.10969,6.7403,69.32,-0.2323,-0.0069,0.2254,1000.333,0.104476,-436.757304,-436.750768,-436.749823,-436.788259,25.441,-1545.107880592,-1553.449985238,-1561.153285722,-1448.140797349
gdb_111138,CC1(O)C2OC1C2CO,3.16669,1.2057,0.97771,3.0931,72.06,-0.2385,0.0612,0.2997,1231.3986,0.156423,-460.075913,-460.066692,-460.065748,-460.110275,34.867,-1756.2809743261,-1767.380981027,-1778.049889045,-1628.076493063
gdb_94490,CC1COC1C#CC#C,3.76603,0.80412,0.71301,2.0614,91.35,-0.245,-0.0283,0.2167,1574.2283,0.133695,-384.61512,-384.605786,-384.604842,-384.650355,33.462,-1740.823545129,-1750.076792843,-1759.559708851,-1627.049888339
gdb_95989,C[NH+]1CCCC1C([O-])=O,2.46476,1.38711,1.11676,5.1835,74.01,-0.24,0.0207,0.2607,1168.6556,0.172564,-440.326148,-440.317425,-440.316481,-440.360487,32.4,-1901.0347504461,-1913.3358093731,-1924.597713396,-1766.078272343
gdb_36634,C1COC(=N1)NCC#N,6.14092,0.76405,0.70079,4.2257,72.16,-0.2356,0.016,0.2517,1539.3508,0.125858,-434.093462,-434.084806,-434.083862,-434.128607,29.731,-1594.832321261,-1603.620584806,-1612.510504809,-1486.76334879
gdb_49406,O=CC1C2C3C4C2C1N34,4.65453,1.41769,1.37905,0.8871,71.14,-0.2356,-0.0298,0.2058,937.788,0.125168,-400.6602,-400.653692,-400.652748,-400.691408,25.657,-1620.507479505,-1630.6448874,-1639.534807403,-1510.5842179391
gdb_112381,COC1CC(=N)OC1=O,3.40512,1.21702,0.92748,2.1467,67.72,-0.2631,-0.0214,0.2416,1215.9934,0.123752,-475.063357,-475.054945,-475.054001,-475.097078,30.166,-1600.140419892,-1609.081795633,-1617.971715636,-1491.2820410991
gdb_107732,COC12CC3(O)CC1C23,3.86711,1.20294,1.11909,2.1173,75.42,-0.238,0.0742,0.3123,1149.7483,0.157855,-422.958171,-422.949695,-422.948751,-422.991008,32.824,-1819.072662411,-1830.6407908261,-1841.309698844,-1690.167253595
gdb_84783,OC1C=CCC1(O)C=O,2.17877,1.5938,1.31759,3.3909,68.98,-0.2532,-0.0353,0.2179,1038.2593,0.134341,-458.97312,-458.964515,-458.963571,-459.006484,32.468,-1692.1200616031,-1701.82950836,-1711.312424368,-1576.6602881301
gdb_1368,C#CCC(=O)C=O,6.73046,1.56457,1.27919,0.572,53.76,-0.2571,-0.1038,0.1533,848.8185,0.074512,-343.232602,-343.225157,-343.224213,-343.264881,24.902,-1172.495546428,-1177.6009596521,-1183.527154648,-1101.607109716
gdb_45542,O=C1NC2CCCC2=C1,4.23409,1.23285,1.00706,4.7072,79.02,-0.239,-0.0242,0.2148,1162.6868,0.151105,-402.012642,-402.005367,-402.004423,-402.044411,28.857,-1841.3253865691,-1852.758600549,-1862.834512562,-1718.38319578
gdb_12014,CC1(O)COC2CC12,3.23182,2.00409,1.75679,1.9428,66.31,-0.228,0.0668,0.2948,838.9731,0.153538,-384.925007,-384.917448,-384.916503,-384.956199,29.944,-1702.110004883,-1713.364378798,-1723.440290811,-1581.299462167
gdb_44201,N=C1OC2C1C21COC1,4.13765,1.16306,1.10829,2.1741,70.63,-0.2562,0.0081,0.2643,1109.8004,0.124382,-437.819225,-437.811824,-437.81088,-437.851596,27.886,-1583.6212454671,-1593.1976603161,-1602.087580319,-1474.171753196
gdb_66741,CC12C3CC=C1C1C3N21,2.54098,2.27355,1.80343,1.9128,80.57,-0.206,-0.0458,0.1602,860.1076,0.148101,-364.685258,-364.678404,-364.67746,-364.715921,28.588,-1772.564832876,-1784.2628556541,-1794.338767667,-1649.1846408051
gdb_116308,COC1OCCC1CO,2.36022,1.25282,0.91561,1.1896,75.01,-0.256,0.0785,0.3345,1328.2791,0.182294,-461.35975,-461.349952,-461.349007,-461.394927,34.944,-1934.0486264451,-1946.563665941,-1958.41793846,-1792.984603245
gdb_27165,NC1=C(NC=N1)C1CO1,3.16926,1.3056,0.98573,1.5078,73.53,-0.1872,0.0226,0.2099,1162.0115,0.12627,-434.076608,-434.068561,-434.067617,-434.109669,29.856,-1584.256284575,-1593.426701101,-1602.316621104,-1474.879583348
gdb_74002,CC1=C2CN3CC(C1)C23,2.77845,1.86838,1.43499,1.4582,85.33,-0.1999,0.0022,0.2021,982.0497,0.173,-365.946393,-365.93911,-365.938166,-365.977685,29.931,-1936.086775677,-1949.2927025821,-1960.554606605,-1799.7303249951
gdb_9269,CCC(O)CCC#C,6.35011,0.77666,0.72552,1.4375,77.93,-0.2537,0.0598,0.3135,1574.8525,0.174133,-348.978776,-348.968793,-348.967849,-349.013744,35.974,-1872.183769153,-1883.694794249,-1894.957325781,-1740.627762321
gdb_36110,N#CCC12CC1N1CC21,3.72198,1.12874,1.03285,2.7515,75.66,-0.2372,0.0233,0.2606,1173.6743,0.136361,-380.792937,-380.785239,-380.784295,-380.825644,29.644,-1691.530203143,-1701.809428072,-1711.29234408,-1575.8100134351
gdb_4349,Cc1cncc(n1)N,3.69162,1.96989,1.29587,1.965,72.54,-0.2188,-0.0322,0.1866,911.6772,0.120805,-358.908156,-358.900909,-358.899965,-358.939632,27.229,-1519.075042218,-1527.8589132001,-1536.156464707,-1418.086881303
gdb_21669,NC1=NNN=CC1=N,3.53255,2.38996,1.42598,1.2477,67.92,-0.1994,-0.0343,0.1651,798.1841,0.098734,-390.952586,-390.945885,-390.944941,-390.98316,25.685,-1249.7469244,-1257.09505479,-1264.206614287,-1160.947498301
gdb_124855,CC1(CC1)c2[nH]ncn2,3.61517,1.30736,1.04545,3.1894,77.71,-0.241,0.0163,0.2573,1150.8941,0.150077,-398.152714,-398.144769,-398.143824,-398.185472,30.307,-1768.346717378,-1779.3588728191,-1789.434157323,-1645.6649428241
gdb_101401,CCC(C)C1CNC1=O,2.91654,1.01411,0.80416,3.4942,83.21,-0.2438,0.0365,0.2803,1477.0113,0.193589,-404.382688,-404.372615,-404.371671,-404.417986,36.797,-2072.847342155,-2086.0789969291,-2098.526892962,-1925.3777070831
gdb_125279,Cc1cc2c([nH]1)[nH]nn2,5.34943,1.25958,1.02605,6.2457,75.11,-0.2053,0.0043,0.2096,1102.8219,0.115067,-412.995566,-412.988076,-412.987132,-413.027327,28.259,-1521.473381616,-1530.104767911,-1538.401691909,-1417.9143163281
gdb_48085,O=CC(=O)C1C2CC1C2,3.1889,1.25233,1.02444,1.4037,74.11,-0.2459,-0.095,0.1509,1166.3929,0.135443,-421.786526,-421.778631,-421.777686,-421.820098,29.115,-1711.70650002,-1721.862105676,-1731.344394175,-1596.633272091
gdb_40053,C1CC11OC2CC1CO2,3.25584,1.57274,1.49797,2.3034,74.0,-0.2322,0.0869,0.3192,968.2747,0.161604,-423.018664,-423.011773,-423.010829,-423.049732,28.733,-1857.0325643481,-1869.595294528,-1880.264202546,-1727.017092111
gdb_11392,CC1CC(CO)C=C1,4.97375,1.15641,1.02477,1.2975,77.1,-0.2338,0.0286,0.2624,1195.307,0.177324,-349.016199,-349.00766,-349.006716,-349.049354,31.899,-1895.66703846,-1908.0841865521,-1919.346718084,-1762.9733578111
gdb_80492,CC1C2CC(O)C12C#N,2.20456,1.44097,1.24467,3.2065,78.02,-0.2676,0.0136,0.2812,1112.0411,0.147599,-401.938286,-401.929558,-401.928613,-401.971381,32.919,-1794.6663273651,-1805.1877707681,-1815.263055272,-1672.5562135101
gdb_18307,O=C1C=CC2OCC12,3.84754,2.18645,1.58363,2.0967,62.85,-0.2467,-0.0586,0.1881,775.9543,0.108905,-382.547265,-382.541123,-382.540179,-382.577738,23.259,-1465.758740033,-1474.3480832251,-1482.052638727,-1371.23894189
gdb_3431,O=C1OCC2NC12,5.06575,2.99991,2.14371,5.1179,49.93,-0.2532,-0.0006,0.2526,588.9499,0.092355,-360.521191,-360.515868,-360.514924,-360.550287,19.964,-1204.640949971,-1211.965862528,-1218.485053529,-1124.761564307
gdb_110089,CCC1C(C=O)C1C=O,1.73842,1.25604,0.84613,3.5407,79.22,-0.2537,-0.0418,0.2119,1406.0684,0.156568,-423.033934,-423.024136,-423.023192,-423.069479,34.536,-1866.6146267781,-1877.3531882951,-1888.022096313,-1739.4085123341
gdb_125795,Cc1c2c(nc[nH]2)on1,3.55341,1.63753,1.12884,6.0734,69.62,-0.2328,-0.0206,0.2121,1003.4519,0.103682,-432.875078,-432.868216,-432.867272,-432.906335,26.096,-1458.137015719,-1466.273924922,-1473.977852915,-1360.999250028
gdb_16843,OC1CC(O)C2NC12,3.60766,1.79465,1.43997,2.2552,62.48,-0.2465,0.0653,0.3118,883.7566,0.14414,-400.977598,-400.970355,-400.969411,-401.009063,28.363,-1586.5071593581,-1597.070645864,-1606.554189381,-1472.245300566
gdb_59870,CC(C)OC(=O)C(C)O,3.05752,0.89023,0.8332,3.1131,76.06,-0.2638,0.0067,0.2705,1519.1164,0.178959,-461.413518,-461.402613,-461.401669,-461.45024,38.782,-1967.7885303571,-1979.60891739,-1991.463817418,-1827.6940085621
gdb_10988,CC1C2CC1(C)CO2,2.73921,2.33069,1.67923,1.8068,74.13,-0.2315,0.0778,0.3093,877.3245,0.177839,-348.990248,-348.98266,-348.981716,-349.021434,30.322,-1879.3825524011,-1892.3964615521,-1903.658993084,-1745.4533065311
gdb_5211,CC#Cc1cc[nH]c1,8.61028,0.98021,0.88488,2.0201,81.09,-0.1948,0.0244,0.2192,1275.1273,0.119852,-325.546399,-325.538515,-325.537571,-325.580889,27.981,-1589.6202315071,-1598.0056342741,-1606.303185781,-1491.1395965561
gdb_12149,C1OC11CC2(CO2)C1,6.13343,1.29479,1.26827,0.0066,65.24,-0.2596,0.052,0.3116,979.9134,0.128925,-383.680143,-383.672949,-383.672005,-383.714719,27.176,-1548.798261021,-1558.5045702331,-1567.395117745,-1443.482170533
gdb_89437,CC1CC2(O)CC3C1C23,2.76346,1.59351,1.35297,1.1021,80.61,-0.2417,0.0774,0.319,1049.7496,0.183707,-387.074199,-387.066193,-387.065249,-387.106048,32.948,-2028.2145095121,-2041.8553001541,-2053.710200182,-1885.574183704
gdb_16848,O=C1CC2NC2C=C1,3.88787,2.01713,1.52259,4.5641,67.68,-0.2374,-0.0525,0.1849,819.761,0.12108,-362.669279,-362.662891,-362.661946,-362.699913,24.9,-1530.0526846641,-1539.3762133861,-1547.673137384,-1428.896351337
gdb_131449,c1nnc2n1c(no2)O,3.66159,1.77239,1.19429,5.8253,57.0,-0.2597,-0.034,0.2257,897.8636,0.067946,-484.827534,-484.82148,-484.820536,-484.858018,23.108,-1143.36532363,-1149.342346855,-1155.267286833,-1065.234805549
gdb_72835,OC12CCC1C(=O)NC2,2.68405,1.58861,1.25721,4.3715,71.43,-0.2381,0.0299,0.268,1032.2569,0.148907,-439.11815,-439.110104,-439.10916,-439.150791,31.124,-1770.8567533781,-1781.80553041,-1791.881442423,-1648.2057267651
gdb_1376,N=COC(=O)C#N,7.44813,1.57744,1.30174,3.5985,48.87,-0.3116,-0.0961,0.2154,814.4597,0.054026,-375.393636,-375.386992,-375.386048,-375.424914,21.441,-976.337488046,-980.167175473,-984.907378459,-917.575662759
gdb_85269,OC1CC(=O)C2(CN2)C1,2.8881,1.33763,1.01084,2.6436,72.94,-0.2473,-0.0296,0.2177,1167.9567,0.148155,-439.090254,-439.082015,-439.081071,-439.123095,31.632,-1753.3517623141,-1764.1794301091,-1774.255342122,-1630.826237501
gdb_131377,c1coc2c1[nH]nc2O,3.50865,1.67373,1.13317,2.49,65.93,-0.2127,-0.0034,0.2093,968.831,0.09221,-452.757764,-452.751025,-452.750081,-452.788774,25.977,-1396.792363388,-1404.117903454,-1411.228835442,-1306.237167107
gdb_5663,c1nc2c(o1)nco2,5.66163,2.39746,1.68425,0.0003,52.84,-0.2403,-0.0358,0.2045,663.8171,0.063909,-413.47389,-413.469016,-413.468072,-413.502892,18.438,-1122.849544384,-1128.679102994,-1134.011674476,-1053.532390208
gdb_123353,C#CCCc1nnon1,7.14441,0.73491,0.69457,2.2691,69.4,-0.2773,-0.0747,0.2025,1517.8543,0.099261,-432.781141,-432.772963,-432.772018,-432.815302,28.684,-1399.190702786,-1406.5018101451,-1414.2051106291,-1303.875223231
gdb_4672,c1cn(cc1N)C=O,7.02794,1.29821,1.09723,3.6462,69.43,-0.1992,-0.0278,0.1714,1008.3688,0.108769,-378.771755,-378.764646,-378.763701,-378.802916,26.701,-1445.753125604,-1453.735040084,-1461.438968077,-1351.304863487
gdb_127271,CN1C=C(O)C(=N)C=N1,3.33395,1.38867,0.98646,3.12,81.91,-0.1947,-0.0292,0.1655,1149.3783,0.126082,-434.081265,-434.073313,-434.072368,-434.114325,29.742,-1587.178593988,-1596.408623869,-1605.297916363,-1477.801265252
gdb_25527,N=C1NC=C(NC=O)O1,5.56507,0.98751,0.83869,2.1976,69.92,-0.1883,-0.0106,0.1777,1269.4251,0.101261,-470.048337,-470.040059,-470.039115,-470.081978,29.584,-1430.182744787,-1437.430473737,-1445.13440173,-1334.28493688
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_88509,OC1CC1C1(CO1)C#N,2.52126,1.38927,1.182,4.6123,69.23,-0.2523,-0.0051,0.2472,1087.8632,0.12302,-437.846082,-437.837675,-437.836731,-437.879363,31.408,-1600.4742546801,-1609.419395475,-1618.309315478,-1491.5957955991
gdb_48061,C1CC1(C#N)C(=O)C=O,2.06127,1.82995,1.0475,3.8321,68.65,-0.2682,-0.1128,0.1554,1081.2351,0.098688,-436.698856,-436.690203,-436.689259,-436.734374,30.078,-1508.4312345601,-1515.444902653,-1523.148830646,-1414.327474884
gdb_71466,CC12CC3C1C3(N2)C#N,4.08915,1.25024,1.11871,5.0181,78.43,-0.2462,0.0106,0.2568,1105.2899,0.136788,-380.826601,-380.819014,-380.81807,-380.858402,29.885,-1712.654666119,-1723.0035445471,-1732.486460555,-1596.3659532571
gdb_123283,C#CC#Cc1nc[nH]n1,9.80921,0.69445,0.64854,3.125,89.57,-0.2369,-0.0461,0.1907,1588.0689,0.078609,-394.498186,-394.490643,-394.489699,-394.530814,27.26,-1358.652366368,-1364.585463963,-1371.103399946,-1276.0019009601
gdb_24026,C#CCc1cccnc1,4.4354,1.04765,0.86657,1.83,82.83,-0.252,-0.0233,0.2287,1280.2673,0.125611,-363.637215,-363.629421,-363.628477,-363.670659,29.256,-1742.7600379031,-1752.091096733,-1760.981016736,-1634.4959101331
gdb_103898,CCC1(C)CC1NC=O,2.29626,1.11146,1.02047,3.3342,83.38,-0.2432,0.0272,0.2704,1348.7535,0.192631,-404.370729,-404.360327,-404.359383,-404.406675,37.84,-2065.342962024,-2078.3681663371,-2090.81606237,-1918.2799527841
gdb_65953,NC1(COC11CC1)C#N,2.29174,1.53035,1.33819,2.1699,72.78,-0.2484,0.0177,0.2661,1046.68,0.135244,-417.971593,-417.962873,-417.961929,-418.005102,32.397,-1666.962598284,-1676.599881506,-1686.082797514,-1551.489647122
gdb_23553,OCC1C2NC2C1=NO,2.32549,1.56617,1.03352,3.0252,72.1,-0.2367,-0.0053,0.2314,1132.9507,0.135662,-455.041015,-455.032635,-455.031691,-455.073949,31.933,-1573.8496753191,-1583.699684092,-1593.1826001,-1457.75988281
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_54281,CC(=O)C1(CC#N)CN1,2.18946,1.44315,1.07096,4.5229,72.98,-0.271,-0.0382,0.2328,1158.0164,0.134636,-418.018285,-418.009109,-418.008165,-418.052703,32.911,-1696.2622485121,-1705.6133876301,-1715.096303638,-1581.359703031
gdb_18776,CC12C3C4OC1C4N23,4.19961,2.42093,2.1187,0.3206,62.39,-0.2429,0.0606,0.3035,694.6136,0.119801,-362.567109,-362.56128,-362.560336,-362.596749,23.536,-1465.9400901341,-1475.6143963871,-1483.911947894,-1364.160012861
gdb_28413,Cc1cc(ccc1O)N,3.02485,1.31562,0.92308,2.0645,84.71,-0.1803,0.0086,0.189,1241.0037,0.148446,-402.022468,-402.013709,-402.012765,-402.055261,33.923,-1847.491290003,-1857.9932806271,-1868.06919264,-1725.19166843
gdb_72304,CC12C3NC1=NCC23O,2.29243,1.97675,1.54282,2.9186,74.05,-0.2249,-0.0485,0.1763,935.8546,0.1346,-417.866302,-417.858408,-417.857464,-417.898055,31.186,-1600.891548165,-1611.047153821,-1620.530069829,-1484.316691199
gdb_113961,OCC1NC1CC1CC1,3.85021,0.7184,0.71002,2.2624,82.72,-0.2447,0.0727,0.3175,1703.193,0.194511,-404.301674,-404.291983,-404.291039,-404.337619,35.727,-2022.010328029,-2035.4816912411,-2047.929587274,-1874.9466912801
gdb_27949,Cc1cccc(n1)C=O,3.50655,1.19866,0.89825,3.716,81.77,-0.2521,-0.0688,0.1832,1245.8226,0.125002,-400.831511,-400.823462,-400.822518,-400.865118,29.083,-1728.006673804,-1737.1770903301,-1746.067010333,-1619.588806329
gdb_98622,CNC(=O)C1C2CCN12,4.15035,1.04989,0.96246,2.5894,78.46,-0.2316,0.0159,0.2475,1289.7211,0.160112,-419.186471,-419.177612,-419.176668,-419.220906,32.365,-1801.457857272,-1812.785022231,-1823.453930249,-1673.195017672
gdb_109872,CN1C2CC2(O)C1CO,2.36995,1.43124,1.05655,1.0492,75.31,-0.1995,0.0665,0.266,1187.1203,0.169082,-440.21796,-440.208513,-440.207569,-440.251712,35.777,-1833.145806754,-1844.992549165,-1856.254453188,-1697.820980868
gdb_49044,N=C1OC2CCC12C=O,2.18104,1.74978,1.28924,2.5688,70.5,-0.2595,-0.0391,0.2203,1019.0661,0.123781,-437.874069,-437.866049,-437.865105,-437.907635,29.059,-1618.0363490631,-1627.224335841,-1636.114255844,-1509.336730047
gdb_17822,CC1OC1C1CCO1,3.94815,1.60461,1.37922,1.6129,68.02,-0.2479,0.075,0.3229,958.9999,0.153285,-384.900161,-384.892162,-384.891217,-384.93318,28.865,-1686.5189162691,-1697.497186224,-1707.573098237,-1566.854832496
gdb_112663,CCC1CC(C)C(=O)O1,3.17166,1.0619,0.84883,4.1472,79.26,-0.2604,0.0172,0.2776,1422.3423,0.182384,-424.294698,-424.285301,-424.284357,-424.329153,34.698,-2029.9037637401,-2042.6710618541,-2054.525961882,-1888.6427027141
gdb_103542,CCC1(C)C=CCC1O,2.39749,1.3334,1.16243,1.359,86.33,-0.2441,0.0188,0.263,1227.3387,0.205218,-388.305922,-388.296228,-388.295284,-388.33987,37.787,-2173.2801576051,-2187.6388185431,-2200.679710581,-2018.5860114161
gdb_48090,O=CC(=O)C1C2CCC12,3.6345,1.14549,1.00509,1.8722,74.69,-0.24,-0.0905,0.1494,1193.5199,0.135214,-421.812912,-421.804788,-421.803844,-421.846382,29.958,-1728.263952494,-1738.275858589,-1747.758774597,-1613.126718647
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_71507,CC12OC3C1CC(=O)C23,2.99593,1.51529,1.40162,2.0119,71.98,-0.2309,-0.0214,0.2096,985.2866,0.135585,-421.795681,-421.788371,-421.787426,-421.827288,29.078,-1717.4513449151,-1727.974043336,-1737.456331835,-1601.145061801
gdb_105048,CC1(CO1)C1(CO)CO1,2.68685,1.26329,1.15495,2.6759,70.39,-0.2603,0.0736,0.334,1161.2671,0.156819,-460.116353,-460.107058,-460.106114,-460.150503,34.592,-1781.6574382861,-1792.711009321,-1803.379917339,-1653.319925115
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_60793,CC(O)(C#N)C(O)C=O,2.75593,1.20017,1.03871,3.0945,65.8,-0.2876,-0.0596,0.2281,1163.5157,0.120323,-475.034123,-475.02434,-475.023395,-475.068621,34.991,-1581.7958217861,-1589.8768826881,-1598.7661751821,-1473.4250174861
gdb_112790,CCC1CC(C)C1C=O,2.10019,1.18314,0.83714,2.9778,86.71,-0.2405,-0.0199,0.2206,1471.0061,0.204105,-388.298625,-388.288378,-388.287434,-388.334378,37.454,-2168.7012244321,-2182.7128728931,-2195.753764931,-2015.1397319881
gdb_8380,CC1CC11CC(C)C1,4.37741,1.22564,1.12593,0.1203,83.25,-0.2504,0.0912,0.3417,1187.4487,0.199592,-313.056452,-313.047642,-313.046698,-313.089653,33.706,-2057.259391086,-2071.2842172361,-2083.732740778,-1911.479637751
gdb_112062,CCN1C=NCC1C#N,2.02353,1.68213,0.98619,3.59,78.25,-0.2338,0.0091,0.2428,1195.2837,0.148741,-398.150672,-398.141845,-398.140901,-398.185037,31.539,-1767.065344,-1777.524036503,-1787.599948516,-1645.391976409
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_82230,OC1C2NC2C2CC1C2,2.43196,2.00052,1.48531,2.5154,76.74,-0.2438,0.0672,0.3109,956.369,0.175059,-403.117746,-403.110775,-403.109831,-403.148654,29.793,-1906.936472591,-1920.337554795,-1931.599458818,-1770.083034781
gdb_128916,c1c(non1)CCC#N,7.42164,0.72557,0.66634,2.2547,67.48,-0.3193,-0.0575,0.2618,1533.0849,0.10133,-432.843925,-432.836052,-432.835108,-432.877826,27.256,-1438.588227842,-1446.090725446,-1453.794653439,-1343.1095959471
gdb_106081,OCC12C3CC1=CCN23,2.72465,1.61554,1.41924,2.3271,78.09,-0.2148,-0.0506,0.1641,995.8989,0.147635,-401.814268,-401.806544,-401.8056,-401.84645,30.326,-1716.8439162031,-1727.9953786421,-1738.071290655,-1594.1608866311
gdb_110098,CCC1C(CC)C1(C)O,1.68564,1.26355,0.90382,1.3779,89.79,-0.2378,0.0754,0.3132,1491.0816,0.226058,-389.488546,-389.477136,-389.476192,-389.524937,42.123,-2287.5357413071,-2302.5947022891,-2316.821586337,-2121.0036378331
gdb_60634,[NH3+]C(C1CC1O)C([O-])=O,2.51006,1.3433,1.03208,5.6144,67.85,-0.2273,0.0012,0.2286,1175.7477,0.148129,-476.233515,-476.22482,-476.223876,-476.267355,32.923,-1706.5734764001,-1717.1143725821,-1727.1902845951,-1584.4188094061
gdb_107903,OCC12CC3C1C2C3=O,3.52434,1.19847,1.11583,2.7322,72.32,-0.2405,0.0036,0.2441,1122.275,0.135907,-421.788431,-421.780669,-421.779725,-421.82091,29.9,-1712.9019046651,-1723.140969018,-1732.623885026,-1597.1428093991
gdb_61681,CN(CC1CCC1)C=O,3.54362,0.82125,0.7612,3.8939,84.41,-0.238,0.0333,0.2713,1583.1177,0.194365,-404.364221,-404.35444,-404.353496,-404.40009,35.144,-2061.259133452,-2074.6740208541,-2087.121916887,-1914.147806019
gdb_5621,CNc1c[nH]cc1O,3.23926,1.86994,1.2705,2.8742,67.36,-0.184,0.0461,0.23,948.6135,0.131997,-379.935599,-379.927678,-379.926734,-379.968181,29.468,-1548.224090286,-1557.473572946,-1566.364120458,-1441.296556686
gdb_88430,CC1CC1C1(C)CN1C,2.21646,1.29332,1.10251,1.3401,89.71,-0.2173,0.0814,0.2987,1295.0707,0.215917,-368.370777,-368.360634,-368.35969,-368.405915,38.869,-2201.706315305,-2216.6717774461,-2230.305665489,-2041.0213406931
gdb_71221,CC12CN3C(CC13)C=C2,2.83907,1.83751,1.65712,1.4282,82.6,-0.2119,0.0098,0.2217,937.9794,0.17325,-365.967378,-365.960377,-365.959433,-365.998069,30.024,-1949.255052042,-1962.637936485,-1973.899840508,-1812.521468451
gdb_98879,OCC(=O)C1CCC=C1,3.74825,0.99069,0.9112,2.9489,77.42,-0.2439,-0.0281,0.2157,1333.5894,0.159094,-423.053181,-423.044302,-423.043358,-423.087982,32.391,-1878.6922925011,-1890.007534789,-1900.676442807,-1751.019311361
gdb_41004,C1CC23C1CC1C2CN31,2.99248,1.98786,1.47268,1.7109,83.16,-0.2223,0.0807,0.303,942.5472,0.174049,-365.914193,-365.907686,-365.906741,-365.94459,28.27,-1915.8809858771,-1929.5738597661,-1940.83513628,-1778.9629146401
gdb_84457,CC1C=CC2(CC12)C#C,3.96127,1.16082,1.03214,1.0121,88.48,-0.2246,0.0119,0.2366,1212.2747,0.158827,-348.723157,-348.714754,-348.71381,-348.755666,33.408,-1944.9509678111,-1956.5661594011,-1967.235067419,-1816.3517833871
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_88880,OC1CC1C1COCO1,3.45707,1.17352,1.02076,2.1636,70.75,-0.2313,0.0805,0.3118,1194.7496,0.160099,-460.135942,-460.127628,-460.126684,-460.169572,31.236,-1793.9497120871,-1805.6188694511,-1816.2877774691,-1665.2858942361
gdb_127792,Cn1c(cnn1)C(=O)N,2.87418,1.55137,1.01697,3.479,69.23,-0.2666,-0.0425,0.2242,1092.5827,0.11391,-450.162145,-450.153766,-450.152822,-450.195739,29.861,-1489.327350564,-1497.400253849,-1505.697177847,-1386.662485601
gdb_42429,C1C(CO1)OC(=O)C#N,4.60615,0.87924,0.79942,2.8023,64.11,-0.2738,-0.0791,0.1947,1358.3427,0.09981,-473.82096,-473.812545,-473.811601,-473.855812,28.276,-1448.3767407331,-1455.539128459,-1463.243056452,-1353.5990363911
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_73776,CC1=C(N)C(=N)OC1=O,2.42094,1.72844,1.01501,4.5282,74.3,-0.2339,-0.0618,0.172,1102.8971,0.112629,-454.025601,-454.016882,-454.015937,-454.059351,31.364,-1564.519871507,-1572.380049241,-1580.67634573,-1462.313088114
gdb_104951,COC1(CC1)C#CC=O,3.00806,0.83432,0.70601,3.4196,83.85,-0.2593,-0.0602,0.1991,1582.7537,0.13267,-421.775844,-421.766129,-421.765185,-421.811448,33.65,-1705.0034488821,-1714.0169881581,-1723.499904166,-1591.205319241
gdb_74756,CC1=CC2OC1C2(C)O,2.84985,1.50273,1.30956,1.8173,76.58,-0.2221,0.0131,0.2352,1067.6251,0.157231,-422.986169,-422.977444,-422.9765,-423.018889,33.948,-1836.6416593931,-1848.053538067,-1858.722446085,-1707.662832024
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_9267,CCC(C)OCC#C,3.18983,1.1058,0.87197,1.2791,78.19,-0.2523,0.0351,0.2874,1359.161,0.173309,-348.96675,-348.956671,-348.955727,-349.002315,35.714,-1864.637345919,-1876.088130151,-1887.350661683,-1733.4559619601
gdb_27773,Cc1cc([nH]c(=O)c1)N,1.95441,1.76353,0.93336,5.4529,82.0,-0.1939,-0.0145,0.1794,1217.6757,0.137443,-418.093086,-418.084613,-418.083669,-418.126011,32.403,-1743.2005492211,-1752.992827166,-1762.475743174,-1627.3611328031
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_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_82549,CC1C2CC3(CO3)CC12,2.86252,1.42624,1.30357,1.7603,81.55,-0.2545,0.073,0.3275,1094.1116,0.183467,-387.074115,-387.06589,-387.064946,-387.106631,32.615,-2028.1617987561,-2041.6651649271,-2053.520064955,-1885.9400214511
gdb_23884,COC(=O)C(F)(F)F,3.60003,1.52185,1.32943,2.6833,41.1,-0.3025,-0.0261,0.2764,891.8767,0.066905,-566.062177,-566.054193,-566.053249,-566.096295,26.053,-1089.1636062461,-1093.929537101,-1099.8551045881,-1016.4811213031
gdb_69876,CC12OC1C1NC21C#C,2.75695,1.64959,1.18825,2.9261,76.65,-0.2188,0.0175,0.2363,1033.7766,0.121495,-400.618095,-400.609957,-400.609012,-400.650394,31.74,-1594.08621306,-1603.200781285,-1612.090073779,-1484.847563813
gdb_26232,CC(O)C1=CC=C(C)O1,3.18138,1.06472,0.95597,1.8517,79.77,-0.2115,0.0165,0.228,1327.4722,0.158025,-423.067098,-423.057648,-423.056704,-423.101782,34.488,-1887.4253352541,-1898.382269903,-1909.051177921,-1759.678935561
gdb_26308,CN(C)c1c[nH]c(=O)[nH]1,3.98337,1.06021,0.88078,4.5399,75.96,-0.1766,0.0544,0.231,1311.1401,0.148148,-435.310411,-435.301222,-435.300277,-435.344301,33.807,-1730.627151388,-1740.858058124,-1750.933342628,-1608.39969335
gdb_28602,OC1=CC=C(N1)C1CO1,5.31062,0.93319,0.83673,2.5752,74.03,-0.1811,0.0405,0.2216,1327.3248,0.124537,-437.889868,-437.881639,-437.880695,-437.923238,30.556,-1627.950363754,-1637.0072011511,-1645.897121154,-1519.127752974
gdb_55042,[O-]C(=O)C1CC1C1C[NH2+]1,2.98227,1.27804,1.01268,4.4535,71.87,-0.2514,0.0143,0.2657,1189.924,0.149463,-439.112028,-439.103909,-439.102965,-439.144971,30.8,-1767.0151432801,-1777.918112155,-1787.994024168,-1644.553624385
gdb_36530,N#CCC1COCCN1,3.89587,0.95274,0.81029,4.1862,76.45,-0.2273,0.0334,0.2608,1387.2979,0.1616,-419.214639,-419.206259,-419.205315,-419.248092,31.502,-1819.133530784,-1830.761272554,-1841.430180572,-1690.254477346
gdb_38435,C1C2NC2C11CCC=C1,3.75153,1.3007,1.18866,1.4559,84.63,-0.2238,0.0254,0.2492,1112.6547,0.173217,-365.976907,-365.969426,-365.968481,-366.008874,30.337,-1955.234585303,-1968.316265426,-1979.57754194,-1819.301703196
gdb_3908,c1c(=O)oncn1,5.9318,3.00542,1.99475,2.7399,46.97,-0.2754,-0.116,0.1594,563.8335,0.055765,-375.35753,-375.352401,-375.351457,-375.386615,18.132,-953.680648092,-958.461011654,-963.20121464,-893.542695568
gdb_97960,CCC#CCOC(=O)C,6.2809,0.50439,0.47294,2.2907,83.53,-0.2536,0.0157,0.2693,2321.7413,0.155827,-423.041646,-423.030623,-423.029679,-423.080999,36.41,-1871.4539761861,-1881.4238391781,-1892.092747196,-1746.6374160141
gdb_45125,O=C1CC2OC2CC1=O,2.59055,1.74883,1.20372,5.1488,64.89,-0.2455,-0.0867,0.1588,994.915,0.112173,-457.778333,-457.770821,-457.769876,-457.811302,27.893,-1570.2320859341,-1578.8502945401,-1587.1465910291,-1467.895408178
gdb_127719,Cc1c(n(nn1)C)C#C,2.07203,1.90213,1.00419,3.8801,81.91,-0.2372,-0.0292,0.208,1144.6922,0.123102,-396.911702,-396.902528,-396.901584,-396.946748,31.98,-1617.452138184,-1625.915979576,-1634.805899579,-1509.577065994
gdb_20293,C1CN1C1C2CC1O2,5.30034,1.53272,1.43398,2.0923,68.26,-0.2313,0.0766,0.3079,905.7693,0.14257,-363.745157,-363.73841,-363.737465,-363.776519,26.155,-1577.324192652,-1588.199551131,-1597.682467139,-1463.253724105
gdb_125918,CC1CC2=CC(C)=NN12,4.23627,1.15966,0.96091,2.583,84.7,-0.2243,0.0379,0.2622,1270.5709,0.160329,-382.073389,-382.064853,-382.063909,-382.107032,31.591,-1867.1737372971,-1878.7042151721,-1889.37312319,-1738.6699342411
gdb_79997,CC1C2C=CC11CCN21,2.72006,1.77386,1.55506,1.2858,83.28,-0.2085,0.0068,0.2153,976.4275,0.172054,-365.914187,-365.90692,-365.905975,-365.945181,30.895,-1915.8772208231,-1929.0931878721,-1940.354464386,-1779.3337724591
gdb_109190,CCC1=NCC(O1)C#N,3.5883,1.01581,0.88412,3.3014,74.62,-0.2693,-0.004,0.2653,1334.1685,0.136418,-418.043332,-418.034573,-418.033628,-418.077951,30.881,-1711.9794664351,-1721.5922768061,-1731.074565305,-1597.203050263
gdb_106760,CC12CC(O)C1(CO)N2,2.03555,1.54189,1.08856,2.2518,75.85,-0.224,0.0649,0.2889,1191.1621,0.16933,-440.235244,-440.225498,-440.224554,-440.270187,36.155,-1843.9916723101,-1855.6507895301,-1866.9126935531,-1709.4142096431
gdb_25146,c1[nH]c(=O)nc(n1)C#N,3.76508,1.30165,0.96725,6.4671,65.98,-0.2955,-0.111,0.1844,1078.9762,0.068357,-447.793497,-447.786705,-447.785761,-447.825226,24.337,-1258.68265256,-1264.197201652,-1270.12214163,-1181.589406856
gdb_119134,[NH3+]CCC1(CC1)C([O-])=O,2.26962,1.42086,0.98506,6.6996,75.47,-0.2389,0.0368,0.2757,1237.2153,0.17184,-440.312382,-440.303372,-440.302427,-440.346428,34.19,-1892.3964615521,-1904.5174253961,-1915.7787019101,-1757.2561233121
gdb_87737,CC1CC11CC(C1)C#C,4.47255,0.86182,0.81458,0.8739,90.88,-0.2501,0.0513,0.3014,1486.3645,0.180908,-349.902074,-349.892722,-349.891778,-349.936246,35.976,-2056.8803756501,-2069.6771666871,-2081.532066715,-1915.953776921
gdb_64511,OC1(C2CC2)C2COC12,4.23768,1.10987,1.08993,1.5369,75.55,-0.2258,0.0604,0.2861,1185.2598,0.159031,-422.95797,-422.949909,-422.948965,-422.990579,31.768,-1818.9465331021,-1830.7750777521,-1841.44398577,-1689.8980522341
gdb_24437,c1coc2c1CCCO2,3.45011,1.59969,1.1346,2.1421,73.85,-0.1898,0.0368,0.2266,1042.6473,0.139334,-421.864567,-421.857738,-421.856793,-421.895723,27.401,-1760.6779298891,-1771.5024601391,-1780.984748638,-1644.0886402161
gdb_35476,N#CC1CC2OC2C=C1,3.9187,1.16893,0.98135,3.9302,73.62,-0.2686,-0.0245,0.2441,1159.2968,0.125917,-400.749521,-400.7421,-400.741156,-400.781753,28.283,-1676.557210894,-1686.121703072,-1695.011623075,-1567.276518544
gdb_101404,CCC(C)C1NCC1=O,2.84094,1.02565,0.80724,2.4488,83.59,-0.2414,-0.0243,0.2172,1480.6483,0.192738,-404.3513,-404.341244,-404.3403,-404.386641,36.874,-2053.151089663,-2066.3934120901,-2078.841308123,-1905.7084374781
gdb_45243,O=C1OC2CC3OC2C13,3.57932,1.68949,1.51415,2.8155,62.9,-0.257,-0.0053,0.2517,868.0242,0.11572,-457.775183,-457.769383,-457.768438,-457.805322,24.079,-1568.2554325841,-1577.9479365981,-1586.244233087,-1464.142904358
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_72157,CC12CC3OC1OC3C2,2.68697,1.936,1.79882,2.2544,72.64,-0.2534,0.09,0.3434,889.0476,0.162483,-423.022769,-423.016273,-423.015329,-423.0532,27.935,-1859.6084887931,-1872.419085028,-1883.0879930461,-1729.193293323
gdb_40237,C1CC11COCC2CN12,2.71329,1.68772,1.26007,1.3206,78.94,-0.2215,0.077,0.2985,1052.2735,0.172855,-403.099308,-403.091743,-403.090799,-403.131128,30.708,-1895.3664616491,-1908.394803507,-1919.65670753,-1759.085312047
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_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_97557,CC#CC(C)C#CCO,2.81272,0.60823,0.52108,1.5053,90.33,-0.2401,0.0304,0.2706,2130.4312,0.155318,-385.828368,-385.816741,-385.815797,-385.869185,38.397,-1874.2959644471,-1883.8874395121,-1894.55634753,-1750.6541011231
gdb_3936,c1c(nnnn1)O,6.41034,2.89346,1.9936,4.2366,46.93,-0.2669,-0.0921,0.1749,562.4829,0.055581,-371.504707,-371.499605,-371.498661,-371.533604,18.347,-885.160430346,-889.957109142,-894.697312128,-824.544315964
gdb_20316,C#CCc1c[nH]nn1,6.48046,1.31837,1.10286,3.7241,63.87,-0.2549,-0.0032,0.2518,991.918,0.096168,-357.608443,-357.601395,-357.600451,-357.640612,25.44,-1331.3450572151,-1338.4766970001,-1345.588256497,-1244.162721809
gdb_17161,O=CC12CC3C1CN23,4.30745,1.94464,1.60324,2.9719,66.49,-0.2458,-0.041,0.2048,801.1334,0.118799,-362.564138,-362.557673,-362.556729,-362.594963,24.544,-1464.0757608951,-1473.350971424,-1481.648522931,-1363.0392817871
gdb_101641,CCN(C)CC(N)C#N,3.02788,0.78413,0.75964,4.8807,84.44,-0.2339,0.0261,0.26,1633.4577,0.193376,-400.520687,-400.509783,-400.508839,-400.557191,38.926,-1998.567846807,-2011.2774140931,-2023.725310126,-1851.494797423
gdb_126324,CCC1=CN=NNC1=N,2.87945,1.41942,1.02419,1.067,80.06,-0.2331,-0.0671,0.166,1156.0891,0.137669,-414.177672,-414.169541,-414.168597,-414.210586,30.451,-1635.403915656,-1645.41017417,-1654.893090178,-1519.197406473
gdb_128489,Cc1c(c(n[nH]1)O)OC,2.09526,1.76742,1.00129,1.8903,72.17,-0.206,0.0301,0.2362,1165.3375,0.135359,-455.155717,-455.146243,-455.145299,-455.19023,33.514,-1645.826212637,-1654.9897265641,-1664.4726425721,-1530.727256839
gdb_92690,CC1CN=C(N)C(=N)O1,2.98771,1.40471,0.99658,1.3528,77.33,-0.2306,-0.0285,0.2021,1183.1832,0.149271,-435.303143,-435.294684,-435.29374,-435.335947,32.62,-1726.066415976,-1736.7554042821,-1746.831316295,-1603.157483164
gdb_26216,Cn1cc(nc1)N(C)C,3.97131,1.06696,0.86262,2.9992,85.14,-0.1716,0.0398,0.2114,1379.7815,0.171406,-399.356461,-399.346849,-399.345905,-399.391076,34.503,-1895.857173687,-1907.6003771131,-1918.862281136,-1760.969721574
gdb_127096,Cn1cc(cn1)N(C)C,3.95,1.05197,0.85148,2.3535,84.97,-0.1802,0.0306,0.2107,1390.4618,0.171259,-399.333808,-399.324121,-399.323177,-399.369349,34.346,-1881.64221231,-1893.338352561,-1904.600256584,-1747.335833531
gdb_113346,OCC1NC1(CO)C#C,2.34573,1.17579,0.8917,2.5225,75.64,-0.2503,0.0195,0.2698,1315.5584,0.145995,-439.011554,-439.001867,-439.000922,-439.046212,35.704,-1703.966804014,-1713.8858387771,-1723.961123281,-1582.581463054
gdb_80524,CC1CC2C(O)C12C=O,2.26113,1.41811,1.23188,2.9971,77.4,-0.2449,-0.0274,0.2175,1129.1383,0.15761,-423.008319,-422.999242,-422.998298,-423.041785,33.928,-1850.540983743,-1861.731979249,-1872.400887267,-1722.0302780881
gdb_14431,CC12OC3=NCC1C23,4.44389,2.20421,1.799,3.9003,66.31,-0.2144,-0.0514,0.163,751.6928,0.117404,-362.52919,-362.52259,-362.521646,-362.559429,26.026,-1442.1455763631,-1451.336073177,-1459.633624684,-1340.741376981
gdb_57340,CC(C)(C=O)C(C)(C)O,1.84782,1.54867,1.31013,1.4816,81.53,-0.2493,-0.0211,0.2281,1173.0762,0.20095,-425.445541,-425.434296,-425.433352,-425.480668,42.38,-2124.2164839131,-2137.6012508831,-2150.642142921,-1970.006147163
gdb_30958,Cc1c(oc(=O)o1)NC,2.42358,1.42113,0.94582,4.8813,68.64,-0.2324,0.0168,0.2492,1219.9112,0.123403,-475.073467,-475.064677,-475.063732,-475.107424,31.284,-1606.4845358821,-1615.188713221,-1624.0780057151,-1497.774249213
gdb_108501,CCC12CCC1CCO2,2.54523,1.46466,1.19359,1.2482,84.48,-0.2398,0.0782,0.318,1179.9822,0.206997,-388.300853,-388.292096,-388.291151,-388.334161,34.338,-2170.0993144841,-2185.0459513551,-2198.086215884,-2015.0035625351
gdb_126021,CC1CNC2=NON=C12,3.03013,1.63719,1.11309,5.3663,70.58,-0.2354,-0.0285,0.2068,1048.3877,0.126371,-434.026139,-434.018844,-434.0179,-434.057906,28.043,-1552.586532854,-1562.228836148,-1571.118756151,-1442.397834981
gdb_124602,Cc1ccnn1C(C)C,2.44229,1.39274,1.10725,2.4442,85.44,-0.2262,0.0289,0.2551,1221.3273,0.182992,-383.310974,-383.301501,-383.300557,-383.345469,35.078,-2015.917843148,-2028.637450578,-2040.492350606,-1874.577715988
gdb_57068,NC(C#N)C1CCC1O,2.49706,1.25086,0.96278,5.377,75.79,-0.2534,0.0293,0.2827,1255.6752,0.159299,-419.194536,-419.184991,-419.184047,-419.2292,34.895,-1806.518717357,-1817.4154111421,-1828.08431916,-1678.399577318
gdb_99452,CNC(C#N)C#CC=O,3.26236,0.71668,0.60644,4.2982,78.03,-0.2689,-0.0798,0.1891,1751.8427,0.110287,-416.770043,-416.760033,-416.759088,-416.806928,32.87,-1540.830779248,-1547.8814703721,-1556.177766861,-1440.847260242
gdb_99492,CNC(=O)C(OC)C#C,1.84908,1.33688,0.9846,2.8875,75.98,-0.2389,0.0105,0.2495,1304.3994,0.144314,-439.063428,-439.052789,-439.051845,-439.099914,36.508,-1736.51820588,-1745.839852075,-1755.915764088,-1616.279951372
gdb_125679,Cc1c(c[nH]n1)OC=O,3.24908,1.13191,0.87146,3.6893,69.17,-0.2498,-0.0043,0.2455,1258.0558,0.112504,-453.98464,-453.976139,-453.975195,-454.019078,29.565,-1538.816475358,-1546.813450054,-1555.110374052,-1437.041418157
gdb_78912,CC1C2C3OC2C2C3N12,3.45921,1.80924,1.6145,1.272,72.13,-0.224,0.0748,0.2988,887.4292,0.150599,-401.904579,-401.898309,-401.897365,-401.934933,26.594,-1773.5148815021,-1785.578742027,-1795.65465404,-1649.684765478
gdb_65330,CC1(OC1C#C)C1CO1,3.7305,1.07576,0.95858,2.2221,75.93,-0.2581,0.0155,0.2735,1246.0089,0.132532,-421.748125,-421.73909,-421.738146,-421.781895,33.314,-1687.6095269111,-1697.0497723071,-1706.532688315,-1572.660545764
gdb_93184,CC1CNC(=O)C(=O)C1,2.85378,1.31866,0.93744,6.1424,73.67,-0.2379,-0.058,0.1799,1229.3791,0.148405,-439.145545,-439.136976,-439.136032,-439.179072,31.94,-1788.0473624331,-1798.667952258,-1808.743864271,-1665.952308794
gdb_130974,c1c(cn[nH]1)NCC=O,4.00446,0.96819,0.81235,4.9157,71.61,-0.2024,-0.0289,0.1735,1340.3962,0.125326,-434.073415,-434.065066,-434.064122,-434.107698,29.976,-1582.2526483381,-1591.233557146,-1600.123477149,-1473.6427631091
gdb_6907,CC1(C)CC1CC#C,4.67267,1.05582,0.98581,0.8686,81.7,-0.2528,0.0579,0.3106,1261.9315,0.174418,-311.831488,-311.822121,-311.821176,-311.865297,35.053,-1916.435076324,-1928.333274473,-1939.595178496,-1784.407810233
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_100270,CCC(C)(OC)C(N)=O,1.90637,1.3899,1.23786,3.1846,78.14,-0.2386,0.0382,0.2768,1219.0937,0.191109,-441.521764,-441.510475,-441.509531,-441.55818,40.712,-2023.4429310761,-2035.910907397,-2048.35880343,-1876.418827394
gdb_19571,C1OC11C2CC1CC2,3.7576,2.04881,1.8898,1.7025,70.96,-0.2542,0.0955,0.3497,798.7689,0.156246,-347.772932,-347.766583,-347.765638,-347.803063,26.098,-1743.3574264711,-1755.371713785,-1765.447625798,-1622.137120378
gdb_27132,c1c[nH]c(c1O)OC=O,3.24803,1.17589,0.90487,2.7457,65.72,-0.2064,-0.0118,0.1946,1204.2165,0.100278,-473.861883,-473.85356,-473.852615,-473.895479,29.909,-1474.05629154,-1481.276410094,-1488.979710578,-1378.4904358941
gdb_83342,CC1C2OCC1(O)C2C,2.10698,1.62164,1.48032,1.3038,77.76,-0.2366,0.0587,0.2953,1071.3289,0.18209,-424.205704,-424.196738,-424.195794,-424.238636,34.967,-1974.0592277941,-1987.096982287,-1998.951882315,-1831.842470561
gdb_4761,CN=c1[nH]cc(o1)N,4.54135,1.55405,1.17009,3.9597,66.96,-0.1716,0.0535,0.2251,991.8745,0.119046,-395.99154,-395.983339,-395.982395,-396.024428,29.344,-1434.723399911,-1442.907999798,-1451.205551305,-1334.365258032
gdb_124455,CC(C)(C)n1cccn1,3.07998,1.29449,1.14208,2.1795,84.51,-0.2333,0.029,0.2622,1183.4177,0.18297,-383.305355,-383.296318,-383.295373,-383.338945,34.991,-2012.3918700771,-2025.385071431,-2037.23934395,-1870.4838472721
gdb_131008,c1c(nnn1C=O)C#N,7.52542,0.9098,0.81167,5.0014,67.93,-0.3011,-0.1004,0.2007,1257.4512,0.066301,-447.739546,-447.732386,-447.731442,-447.771725,24.884,-1224.827914501,-1230.111540281,-1236.036480259,-1148.017047847
gdb_65250,CC1(CC1)C1OCC=C1,3.3727,1.16793,1.13,1.3997,84.35,-0.2313,0.0169,0.2482,1208.842,0.182213,-387.083292,-387.074475,-387.073531,-387.117003,33.671,-2033.920448849,-2047.0523296921,-2058.90722972,-1892.4485447991
gdb_126406,CCc1[nH]c(nn1)CC,3.67818,0.92296,0.80977,5.3965,82.37,-0.2382,0.0249,0.2631,1510.5087,0.17158,-399.370702,-399.36116,-399.360216,-399.40621,34.075,-1904.793529356,-1916.580658412,-1927.842562435,-1770.46644278
gdb_106952,OCC12COC(=N)C1N2,4.1877,1.11217,0.99779,1.6186,70.17,-0.2618,0.0066,0.2684,1183.2584,0.137695,-455.129952,-455.121917,-455.120973,-455.162946,30.173,-1629.6584432521,-1639.72494263,-1649.2078586381,-1513.606301283
gdb_89918,OC1CC2(CC12)OC=O,5.37886,0.86514,0.82352,3.7537,70.01,-0.2664,0.0029,0.2692,1367.7795,0.134393,-458.945052,-458.936518,-458.935574,-458.978711,31.405,-1674.5071389911,-1684.261138887,-1693.744054895,-1559.2324806731
gdb_13441,CC1C(O)C1NC=O,3.51626,1.32766,1.17881,3.671,66.89,-0.232,0.0328,0.2648,1061.8754,0.141219,-401.002699,-400.993945,-400.993001,-401.036623,31.118,-1602.2582627671,-1611.873583174,-1621.357126691,-1489.539448606
gdb_72258,OC12CC3OCC1C23O,2.47107,1.72918,1.48835,1.8368,67.27,-0.2276,0.0677,0.2953,952.1847,0.135839,-458.91701,-458.909305,-458.908361,-458.948641,30.631,-1656.9105316131,-1667.18473647,-1676.667652478,-1540.363285043
gdb_61261,CC(CC#N)C1COC1,3.75955,0.82766,0.72778,3.0337,79.09,-0.2568,0.0283,0.2852,1538.3733,0.170356,-403.145553,-403.13599,-403.135046,-403.180966,33.948,-1924.385615354,-1936.1601942301,-1947.422098253,-1790.359105589
gdb_58546,CC(O)C1(C)OCC1=O,2.31374,1.42067,1.19067,2.2174,72.18,-0.2472,-0.026,0.2212,1140.3167,0.155307,-460.160858,-460.150834,-460.149889,-460.195685,36.203,-1809.5847263311,-1820.180843305,-1830.849123814,-1681.6720367531
gdb_62720,CC1(O)C2C=CC1C2=O,2.51878,1.8966,1.39385,3.5396,73.28,-0.2437,0.0018,0.2455,956.8706,0.134705,-421.813097,-421.805199,-421.804254,-421.844817,31.586,-1728.3800416591,-1738.5337647881,-1748.016053287,-1612.144667062
gdb_123955,C1COc2c(n[nH]n2)O1,3.60909,1.7265,1.20597,1.886,62.72,-0.2225,0.0001,0.2225,943.2058,0.104827,-469.993797,-469.987284,-469.98634,-470.024708,25.023,-1395.958403927,-1404.313686262,-1412.017614255,-1298.34749645
gdb_35549,N#CC1CC2CCC2N1,2.46838,1.59201,1.43436,3.165,77.59,-0.2366,0.0307,0.2672,1015.1632,0.162481,-382.078241,-382.070506,-382.069562,-382.110654,30.129,-1870.218410965,-1882.2515235491,-1892.920431567,-1740.942771839
gdb_24912,N=C1CC2=C(O1)N=CN2,4.97908,1.35324,1.07112,4.5802,69.01,-0.2092,0.0,0.2092,1035.1495,0.104457,-432.903001,-432.896397,-432.895453,-432.934128,25.57,-1475.6589495261,-1483.957756051,-1491.661684044,-1378.439607665
gdb_452,C1C(=O)OCO1,8.01043,3.70601,2.64411,2.7134,38.99,-0.2775,-0.0003,0.2772,459.0271,0.074203,-342.335241,-342.330282,-342.329338,-342.36377,16.844,-1004.074640864,-1009.8502337,-1015.1840602,-939.704140135
gdb_118997,CCCC1(C)CCCO1,2.65594,0.99789,0.92906,1.3584,88.92,-0.2384,0.0795,0.3179,1481.6498,0.228591,-389.515741,-389.505468,-389.504524,-389.551421,38.505,-2304.6008485621,-2320.3732872771,-2334.600171325,-2137.6225861891
gdb_38273,C1N2CC11OCCCC21,3.03835,1.70619,1.3707,1.7989,78.2,-0.2349,0.0771,0.3119,996.1404,0.174664,-403.070003,-403.063233,-403.062289,-403.100774,28.897,-1876.977310404,-1890.5045219171,-1901.76642594,-1740.037903861
gdb_9618,NC1(CO)CC1C#N,4.87904,1.22413,1.13837,1.5971,66.24,-0.2586,0.0229,0.2815,1045.5772,0.130555,-379.913014,-379.904643,-379.903698,-379.945768,30.673,-1534.051799521,-1543.018903131,-1551.908823134,-1427.232197469
gdb_112902,CC1CC(O)CC1CO,1.97385,1.55329,1.12985,3.1931,80.38,-0.2442,0.0645,0.3086,1209.8455,0.20697,-425.436388,-425.426941,-425.425996,-425.470205,36.843,-2118.4728940361,-2132.985922188,-2146.026186717,-1963.440520496
gdb_91426,OC1CC2CC(O2)C1O,2.61039,1.68286,1.32731,3.7451,69.99,-0.2438,0.0682,0.312,1007.576,0.161165,-460.142494,-460.134823,-460.133879,-460.174248,31.164,-1798.0611510551,-1810.133796706,-1820.802704724,-1668.22012632
gdb_46805,N=C1NCC2OC12C#C,2.71668,1.6601,1.18153,3.7673,73.99,-0.2352,-0.0001,0.2352,1024.8833,0.112408,-416.760377,-416.752472,-416.751528,-416.792641,30.172,-1534.765277254,-1543.136874823,-1551.433798821,-1431.882039159
gdb_85828,CC1N(C)CC1(N)C#N,2.47874,1.31698,1.09095,4.8614,80.18,-0.2233,0.0263,0.2495,1208.1318,0.170028,-399.309323,-399.299498,-399.298554,-399.343464,36.475,-1866.277654445,-1877.8871984541,-1889.149102477,-1731.092763066
gdb_129520,c1c[nH]nc1NC(=O)N,5.11023,0.99834,0.83611,2.4781,69.79,-0.2127,0.0241,0.2368,1289.6165,0.115556,-450.188615,-450.180586,-450.179642,-450.221714,29.959,-1505.937513794,-1514.230045229,-1522.526969227,-1402.962031876
gdb_18823,O=C1OC2C3CC1C23,4.37724,2.28664,1.90134,4.3867,59.57,-0.2628,0.008,0.2708,704.5152,0.109737,-382.545167,-382.539703,-382.538759,-382.574615,22.136,-1464.442226151,-1473.457020445,-1481.161575947,-1369.279231283
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_28389,c1cc(oc(=O)c1N)O,3.2594,1.41798,0.98919,2.4292,71.91,-0.1895,-0.0355,0.154,1101.8768,0.101533,-473.889907,-473.882172,-473.881228,-473.921859,29.827,-1491.641603756,-1499.2306976021,-1506.9346255951,-1395.044123314
gdb_80430,OC1C2CC(O)(C2)C1O,2.50933,1.74688,1.30004,2.0086,69.85,-0.2467,0.0576,0.3043,1007.3635,0.160121,-460.148398,-460.140344,-460.1394,-460.180368,32.812,-1801.7659641911,-1813.598273895,-1824.267181913,-1672.0604814
gdb_45364,O=C1CC2CC(CO2)O1,2.99307,1.62675,1.4222,3.9967,67.16,-0.2567,0.0095,0.2662,950.7223,0.138618,-459.012161,-459.005292,-459.004348,-459.043683,27.137,-1716.6186404721,-1727.4174428531,-1736.900358861,-1600.0029954211
gdb_98303,COC(=O)C(C)C1CO1,2.95504,0.97396,0.87088,2.2487,72.48,-0.2647,0.0086,0.2733,1408.2417,0.15685,-460.173766,-460.163685,-460.16274,-460.210769,34.579,-1817.6846125031,-1828.244961464,-1838.913241973,-1691.1373825091
gdb_1670,CC(C[NH3+])C([O-])=O,4.30196,1.82583,1.35083,14.6499,63.56,-0.1706,-0.0323,0.1383,873.4033,0.135678,-362.87621,-362.867766,-362.866822,-362.909906,29.041,-1426.7333278141,-1435.6539957581,-1444.545170779,-1322.998560006
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_10440,C#CCC1(CC1)C#C,2.79401,1.71078,1.25268,0.9427,76.01,-0.2452,0.0429,0.2881,999.6898,0.127669,-309.386451,-309.377986,-309.377042,-309.419297,31.796,-1637.8555933191,-1646.7655936101,-1655.656141122,-1531.965959605
gdb_59312,CC(C)C1OC(=O)C1O,2.71136,1.24367,0.94425,2.8382,71.86,-0.2664,-0.0031,0.2634,1267.8733,0.157115,-460.191694,-460.181918,-460.180974,-460.22655,35.037,-1828.9345938551,-1839.686333061,-1850.355241079,-1701.040102038
gdb_132163,NC1=CNC(F)=NC1=N,3.32805,1.37851,0.97566,4.786,70.22,-0.1948,-0.007,0.1878,1095.6881,0.102941,-474.195608,-474.188086,-474.187142,-474.227418,29.259,-1413.765854329,-1421.487980083,-1429.191908076,-1316.754217947
gdb_114135,OCC1CC2(CO)CN12,4.70394,0.86654,0.81689,1.8606,75.07,-0.2445,0.0532,0.2977,1433.0442,0.170615,-440.224281,-440.215006,-440.214062,-440.258682,34.544,-1837.1122911431,-1849.0669651021,-1860.328869125,-1702.1947185981
gdb_107978,COC12CC3C1CC23O,2.6633,1.45485,1.41244,1.6597,75.77,-0.2482,0.08,0.3282,1052.0702,0.158123,-422.943095,-422.93469,-422.933746,-422.975949,32.394,-1809.6123367271,-1821.225018281,-1831.893926299,-1680.7175955641
gdb_92336,CC1OC2COC(C)C12,2.20319,1.83195,1.29349,2.0082,77.76,-0.2437,0.0755,0.3192,1074.1367,0.183454,-424.222526,-424.214205,-424.21326,-424.255113,32.645,-1984.6151841921,-1998.05768199,-2009.911954509,-1842.181936354
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_8376,OC1CC11CC(=N)O1,5.21528,1.3616,1.25152,3.6821,63.86,-0.2497,0.0283,0.278,969.4953,0.117889,-399.771133,-399.763766,-399.762822,-399.802739,27.89,-1457.2911335871,-1465.9997034891,-1474.297254996,-1356.4887153361
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_79611,CC1C2C3OC3C(=O)N12,2.29466,1.98709,1.54654,3.6983,68.39,-0.2482,-0.0272,0.221,919.0348,0.124568,-437.856464,-437.84913,-437.848186,-437.88818,28.236,-1606.9890531181,-1616.6075110701,-1625.497431073,-1497.128542452
gdb_131104,OC(C#C)C1=NOC=C1,3.40682,1.22255,0.92822,1.8213,68.55,-0.2689,-0.0167,0.2522,1177.4128,0.099671,-436.629026,-436.620884,-436.61994,-436.662701,29.625,-1464.6122810901,-1471.9466062821,-1479.650534275,-1369.352022327
gdb_32876,Cc1coc(n1)COC,5.50915,0.80817,0.74414,1.0052,76.83,-0.2335,0.0023,0.2358,1568.9666,0.146749,-439.111341,-439.102098,-439.101154,-439.146475,32.091,-1766.584044597,-1776.781693356,-1786.857605369,-1645.4973979211
gdb_118971,COCC1(C)OCC1C,2.46735,1.0675,0.97601,2.423,82.6,-0.2387,0.0799,0.3186,1404.1884,0.203074,-425.403472,-425.392886,-425.391942,-425.439266,38.254,-2097.8178077921,-2111.6161031931,-2124.656995231,-1944.026019545
gdb_131829,c1n[nH]c(=O)n1CCO,2.95737,1.28305,0.95465,3.1541,66.19,-0.2178,0.0218,0.2396,1184.7381,0.125827,-471.238571,-471.230087,-471.229142,-471.272564,30.289,-1549.213671979,-1558.109239563,-1566.998532057,-1440.165785468
gdb_67557,CC12C3CC1C3C1CN21,2.83134,2.04397,1.50592,1.2324,81.73,-0.2272,0.0964,0.3235,939.3198,0.173343,-365.942503,-365.935671,-365.934727,-365.973115,29.397,-1933.645765667,-1947.1346991311,-1958.396603154,-1796.8626088651
gdb_63290,CC1(C)OC(=N)C1C#C,1.97154,1.66529,1.11932,2.9054,79.56,-0.2636,0.0211,0.2847,1151.9778,0.144696,-401.926718,-401.917351,-401.916406,-401.960591,35.194,-1787.407303253,-1797.527768405,-1807.603052909,-1665.7853914
gdb_13514,CC1CCN1C(N)=O,3.26181,1.74872,1.23524,3.5004,69.3,-0.2334,0.0548,0.2882,999.1352,0.154542,-381.155192,-381.146768,-381.145824,-381.188138,30.925,-1685.678054209,-1696.3890053301,-1706.465544852,-1565.607972113
gdb_95815,CC1CCOC(C)C=C1,2.44472,1.3283,1.0974,1.1654,88.27,-0.2367,0.0258,0.2625,1255.4801,0.206598,-388.297121,-388.287856,-388.286911,-388.330943,35.964,-2167.7574508961,-2182.385313195,-2195.425577724,-2012.984238573
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_109244,CCC1=CCC2OC12C,2.55073,1.43206,1.07024,1.7967,84.15,-0.2311,0.0114,0.2425,1215.1596,0.181687,-387.095431,-387.08637,-387.085426,-387.129056,34.678,-2041.5377806001,-2054.5165492471,-2066.371449275,-1900.0119107761
gdb_36671,C#CCCC1NC1C#N,3.28906,0.78923,0.67421,4.8268,79.69,-0.264,0.0108,0.2748,1609.7678,0.13486,-380.822229,-380.812949,-380.812005,-380.857372,33.222,-1709.911196771,-1719.1977024621,-1728.68061847,-1595.7196189871
gdb_44956,O=C1CC2COCC1N2,2.57844,1.76815,1.5564,2.7563,70.42,-0.2228,-0.0173,0.2054,935.9383,0.151158,-439.104022,-439.097101,-439.096157,-439.135252,28.088,-1761.9913062261,-1773.6460308831,-1783.721942896,-1638.454864414
gdb_61760,CC(CC=O)C(C)(C)C,2.73665,0.88932,0.81562,2.8542,89.64,-0.2472,-0.0184,0.2288,1564.7308,0.22467,-389.513641,-389.502012,-389.501068,-389.550968,42.531,-2303.2830796621,-2318.204616173,-2332.431500221,-2137.3383246121
gdb_111846,CC12OCCC1C2CO,2.07923,1.58823,1.34183,2.9081,77.55,-0.2389,0.0731,0.312,1110.1068,0.183041,-424.214099,-424.205082,-424.204138,-424.24814,34.036,-1979.327165849,-1992.3329173831,-2004.187817411,-1837.806316097
gdb_54599,NC(=O)C12COC1CO2,2.83829,1.5793,1.1972,3.2408,64.68,-0.2477,0.0041,0.2517,1021.6408,0.124408,-475.008149,-475.000193,-474.999249,-475.040933,29.767,-1565.4969030201,-1574.724422865,-1583.614342868,-1456.050548294
gdb_116694,COC=NC1C2CC1C2,5.05568,0.81052,0.78328,2.8614,84.31,-0.2415,0.0197,0.2611,1534.874,0.17084,-403.084608,-403.075828,-403.074884,-403.119385,32.049,-1886.142079349,-1898.4079977721,-1909.669901795,-1751.71647386
gdb_37290,C1C2C1C1C3OCC3C21,3.10127,1.75307,1.63983,1.7171,76.99,-0.2264,0.0629,0.2893,914.5177,0.161808,-385.791391,-385.784906,-385.783962,-385.821888,27.716,-1851.092564154,-1863.910690497,-1874.579598515,-1720.9748079501
gdb_2783,CNC1COC1=N,4.29545,2.36511,1.63571,2.7918,58.7,-0.232,0.0234,0.2554,758.7174,0.125952,-341.814212,-341.807175,-341.806231,-341.845411,25.105,-1375.900706251,-1384.815726614,-1393.11390563,-1277.232446109
gdb_25241,c1[nH]c2c(n1)C(=O)OC2,3.44549,1.6735,1.13446,7.9343,65.21,-0.2529,-0.0185,0.2344,967.9229,0.092925,-452.80825,-452.801922,-452.800978,-452.839082,24.177,-1428.4727827621,-1436.056229027,-1443.167161015,-1337.8058898791
gdb_19803,N=C1OC2C3OC3C12,4.45363,2.13516,1.92023,3.6187,57.82,-0.2645,0.0168,0.2813,705.6279,0.096144,-398.531715,-398.525995,-398.525051,-398.561478,22.542,-1307.3968037391,-1315.361775476,-1322.473334973,-1218.808848173
gdb_49564,O=CC1C2CN2C11CC1,2.18237,1.86024,1.27533,1.808,76.2,-0.2346,-0.0272,0.2074,1032.3945,0.146635,-401.889833,-401.881738,-401.880794,-401.923188,30.628,-1764.2616337881,-1775.1802903881,-1785.256202401,-1642.3146722731
gdb_9914,CCOCC1(C)CN1,4.56418,1.04954,0.9312,2.4932,76.02,-0.2341,0.0821,0.3162,1331.6317,0.187373,-366.236909,-366.227361,-366.226417,-366.271545,34.218,-1885.2177585921,-1897.889675338,-1909.745202875,-1746.459830967
gdb_103551,CC1(CO)NC(=O)C1O,2.63772,1.2281,1.02536,1.3955,68.47,-0.2548,0.0082,0.263,1199.851,0.145344,-476.233567,-476.223706,-476.222762,-476.268321,35.63,-1706.606106868,-1716.4153275561,-1726.491239569,-1585.0249831001
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_90000,CC1OC2(COC2)C=C1,3.86676,1.15049,1.062,2.6513,77.82,-0.2379,0.006,0.2438,1199.3509,0.158794,-423.011973,-423.00368,-423.002736,-423.045278,31.343,-1852.8339016291,-1864.5168641911,-1875.185772209,-1724.222167025
gdb_118904,COCC1(C)CC=CC1,2.73403,1.08417,0.98852,0.9203,87.12,-0.2324,0.0312,0.2637,1363.3484,0.205138,-388.297453,-388.287721,-388.286777,-388.332106,36.539,-2167.9657838841,-2182.30059948,-2195.341491518,-2013.71403154
gdb_63089,CC1(C)C2CNC(=O)C12,2.64716,1.41312,1.23736,3.8621,79.4,-0.2353,0.0318,0.2671,1120.0374,0.171809,-403.192054,-403.183357,-403.182412,-403.224913,33.656,-1953.565411363,-1965.8834130331,-1977.144689547,-1817.9362436121
gdb_99712,COC(C#CC)C1CO1,1.96874,1.08943,0.73477,1.5233,81.47,-0.2515,0.0353,0.2868,1568.9235,0.155676,-422.960253,-422.949655,-422.948711,-422.997903,35.694,-1820.3791361491,-1830.6156904661,-1841.284598484,-1694.49392815
gdb_30149,OC1CC1C1=COC=N1,3.91314,1.18808,1.02559,2.5207,71.38,-0.2253,-0.0068,0.2185,1142.7347,0.125885,-437.89726,-437.889941,-437.888997,-437.929418,28.261,-1632.5889102821,-1642.2167808691,-1651.106700872,-1523.005758594
gdb_129628,c1c(c([nH]n1)N)CCO,2.9731,1.24741,0.93765,3.1645,74.74,-0.1974,0.0413,0.2387,1231.8233,0.149854,-435.281413,-435.272538,-435.271594,-435.315263,32.991,-1712.430645406,-1722.858589968,-1732.934501981,-1590.178087008
gdb_64816,CC1(CC(=O)O1)C1CC1,2.63481,1.37504,1.12063,4.1556,75.02,-0.2701,0.0131,0.2832,1153.8804,0.158297,-423.051984,-423.043387,-423.042443,-423.08537,32.817,-1877.9411642281,-1889.433364054,-1900.102272072,-1749.3802578531
gdb_12185,CC1NC(C#C)C1=O,3.53904,1.51373,1.25716,2.5952,68.87,-0.2433,-0.0315,0.2118,990.5885,0.116601,-362.618756,-362.610589,-362.609645,-362.651567,29.607,-1498.349047457,-1506.556237668,-1514.853789175,-1398.558801223
gdb_2580,C1CC1(CO)CO,3.18039,2.53599,1.75906,3.1439,60.42,-0.2469,0.0584,0.3053,770.5037,0.148,-346.831385,-346.823632,-346.822687,-346.863002,28.754,-1547.2094082331,-1557.452865149,-1566.936408666,-1435.792675247
gdb_3037,C1CN1CCC#N,10.6876,1.14092,1.10543,4.0252,62.41,-0.2529,0.0357,0.2886,1031.5211,0.125349,-304.681399,-304.674166,-304.673222,-304.713225,25.306,-1429.235206197,-1438.027862305,-1446.326041321,-1331.21641787
gdb_72810,CC12CCC1C(=N)OC2,2.67432,1.58322,1.26174,3.1875,79.47,-0.2525,0.0264,0.2789,1075.6828,0.172495,-403.166986,-403.158838,-403.157894,-403.199636,31.819,-1937.8350157511,-1950.4975198621,-1961.759423885,-1802.0746986191
gdb_21962,c1ncn(n1)CCO,6.96073,1.10359,1.01942,2.3734,62.32,-0.2621,0.006,0.2681,1108.5653,0.121178,-395.994886,-395.987453,-395.986509,-396.027607,25.88,-1436.823045025,-1445.4895718241,-1453.787123331,-1336.360109143
gdb_131988,c1(nc(on1)N(=O)=O)N,4.74925,1.1624,0.93438,4.4807,58.18,-0.2719,-0.1165,0.1553,1119.0153,0.065662,-521.901921,-521.894655,-521.893711,-521.934524,25.767,-1053.36798285,-1058.583837658,-1064.5087776361,-976.311132668
gdb_86384,CC1CC(O)C2(C)NC12,2.52405,1.4396,1.10313,2.2168,81.41,-0.2331,0.0724,0.3055,1202.3974,0.194926,-404.349059,-404.339924,-404.33898,-404.382362,35.839,-2051.7448419941,-2065.56510021,-2078.012996243,-1903.023326467
gdb_59514,CC(O)C1OC1CC=O,3.68993,0.74415,0.68916,3.5004,73.5,-0.252,-0.0267,0.2253,1648.8084,0.155291,-460.145502,-460.135235,-460.134291,-460.182424,35.677,-1799.9486981271,-1810.3923304141,-1821.0612384321,-1673.350639904
gdb_54638,NC(=O)C1=CC2NC2C1,4.0237,1.1264,0.95104,3.4155,75.53,-0.2407,-0.0334,0.2074,1214.5423,0.137875,-418.024246,-418.016381,-418.015437,-418.056945,30.472,-1700.002829661,-1710.176633078,-1719.659549086,-1584.021596209
gdb_110966,CC1C2CC1(O)C2CO,2.5793,1.2374,1.15714,3.1438,78.88,-0.2506,0.0623,0.3129,1207.1685,0.182072,-424.169903,-424.160667,-424.159722,-424.203601,35.649,-1951.593778085,-1964.4621051481,-1976.316377667,-1809.8576927461
gdb_18687,O=C1NCCC2CN12,3.01712,2.58937,1.55362,4.6413,64.88,-0.2409,0.0449,0.2858,809.8862,0.133809,-379.941996,-379.935365,-379.934421,-379.972704,25.74,-1552.238265359,-1562.297234629,-1571.187782141,-1444.1347798931
gdb_1825,N=C1CCC(=O)O1,5.82532,2.35561,1.71755,2.4934,51.92,-0.2786,-0.0143,0.2644,676.8746,0.091258,-360.574432,-360.568475,-360.567531,-360.604905,21.257,-1238.05015664,-1244.977228491,-1251.496419492,-1159.034850869
gdb_6165,CC(=O)N1CC1(C)C,3.47753,1.51169,1.32899,3.1744,73.32,-0.2395,0.0152,0.2547,1029.6492,0.162607,-365.080876,-365.07149,-365.070546,-365.114835,33.644,-1787.648266709,-1798.644734425,-1809.314269952,-1661.8364772631
gdb_96610,CC(=O)C(=NC)N(C)C,1.92435,1.45521,1.01461,2.615,84.44,-0.2169,-0.0276,0.1893,1298.8653,0.178314,-420.414773,-420.403149,-420.402205,-420.45228,39.314,-1944.376797076,-1955.746005138,-1967.600905166,-1804.670703352
gdb_119216,COCC1(CN1C)C#N,1.91611,1.5613,1.0424,3.8425,77.47,-0.2537,0.0178,0.2715,1217.6494,0.157305,-419.16871,-419.15874,-419.157796,-419.204107,35.104,-1790.312669923,-1800.942672383,-1811.611580401,-1662.6534939811
gdb_126822,CCc1ncnn1CC,1.90762,1.70406,1.02151,3.3205,80.87,-0.248,0.0154,0.2633,1234.0282,0.172497,-399.372359,-399.363136,-399.362192,-399.407221,33.05,-1905.833311769,-1917.820616196,-1929.082520219,-1771.100854379
gdb_62742,CC1(N)C2NC(=N)C12O,2.52006,1.54291,1.27772,3.1302,74.85,-0.217,0.0103,0.2273,1057.5246,0.146671,-435.218113,-435.208922,-435.207978,-435.251304,35.17,-1672.709325706,-1682.938977424,-1693.014889437,-1550.043238877
gdb_113252,COC1CC1(N)CC#N,4.01927,0.8703,0.84113,4.0251,76.68,-0.2354,0.0318,0.2671,1419.2236,0.158022,-419.187335,-419.177496,-419.176552,-419.222341,35.589,-1802.0000250481,-1812.7122311871,-1823.381139205,-1674.095493087
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_47080,O=C1NCC2CCC=C12,3.04692,1.53571,1.06788,3.9641,79.55,-0.237,-0.0244,0.2126,1105.7094,0.15131,-402.005434,-401.998158,-401.997214,-402.037153,28.696,-1836.802301697,-1848.234888168,-1858.310800181,-1713.828735458
gdb_79520,CC1C2C3OC2C3C1C,2.93433,1.5301,1.23821,2.2362,80.65,-0.2239,0.0687,0.2926,1089.1098,0.183354,-387.037094,-387.029186,-387.028242,-387.069238,31.929,-2004.9307880671,-2018.633074591,-2030.487974619,-1862.475577414
gdb_66847,CC12C3C4CC1CC2C34,2.49739,2.0033,1.77515,0.2677,84.45,-0.2342,0.0948,0.329,931.8689,0.185422,-349.928395,-349.921468,-349.920524,-349.959066,29.925,-2073.3970400391,-2087.7155404011,-2099.570440429,-1930.2735323011
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_47287,N=C1CCC(=N)OCO1,3.36139,1.30342,1.00656,2.0737,71.8,-0.2723,0.0,0.2723,1146.3311,0.138055,-455.163349,-455.155462,-455.154518,-455.196449,29.578,-1650.615361325,-1660.774732035,-1670.257648043,-1534.62973531
gdb_14106,OC1CC11CCC1O,3.062,1.69977,1.45784,1.4162,68.24,-0.2471,0.0759,0.323,939.8072,0.153064,-384.904806,-384.896711,-384.895766,-384.937035,31.0,-1689.4336955741,-1700.351724665,-1710.427636678,-1569.273879691
gdb_103993,CCC1(C)CC2OC12C,2.43992,1.31315,1.20714,1.7521,85.02,-0.2418,0.081,0.3228,1221.672,0.203559,-388.271427,-388.261582,-388.260638,-388.305356,37.964,-2151.6342346501,-2165.8981417291,-2178.939033767,-1996.9281657901
gdb_116324,CCC1OCOC2CC12,3.05864,1.28852,1.0098,1.7668,78.28,-0.248,0.0834,0.3314,1237.3361,0.183595,-424.216713,-424.208241,-424.207296,-424.249849,32.752,-1980.9674743751,-1994.315218314,-2006.169490833,-1838.878728978
gdb_21756,c1c2c(nno2)on1,5.72947,2.30175,1.64207,2.136,51.0,-0.2864,-0.094,0.1925,662.7223,0.049846,-429.436286,-429.431255,-429.430311,-429.465392,18.8,-950.648524604,-955.490384048,-960.229959525,-887.774005331
gdb_17918,CC1C2CCC1OC2,3.03633,2.12286,2.02622,1.6466,72.93,-0.2336,0.0792,0.3128,826.1629,0.180369,-349.021992,-349.015131,-349.014187,-349.052545,28.033,-1899.3021980971,-1912.7723062911,-1924.034837823,-1764.9757390301
gdb_124803,CC(O)C1=NOC(=N)O1,4.04833,1.08663,0.91316,1.7871,64.76,-0.2592,-0.0141,0.2451,1236.2707,0.111047,-491.068682,-491.060186,-491.059242,-491.102323,30.593,-1454.8777339731,-1462.877218705,-1471.174142703,-1352.346528427
gdb_53109,CC#CC1C(C)CC1=O,2.51622,1.05056,0.8259,2.6384,85.92,-0.2293,-0.0193,0.2099,1456.8216,0.156323,-385.881515,-385.871423,-385.870479,-385.918804,35.316,-1907.64618527,-1918.2008866501,-1928.869794668,-1781.7904701941
gdb_19211,C1OC2COC1CO2,2.72458,2.65892,2.59772,1.0308,58.93,-0.2548,0.0819,0.3367,691.8776,0.133721,-420.871693,-420.865663,-420.864719,-420.90183,23.699,-1532.3217572081,-1542.757859387,-1551.648406899,-1423.9641305971
gdb_109341,CCC1=CCCC2NC12,2.78817,1.26552,0.97372,1.43,88.71,-0.2266,0.0212,0.2478,1305.7356,0.196332,-367.208265,-367.199526,-367.198582,-367.24189,33.813,-2100.071192611,-2114.1405719001,-2126.588467933,-1951.8077586541
gdb_82670,CC1C2CC3C2C13C#C,2.7292,1.57098,1.21114,0.9047,86.94,-0.2302,0.0427,0.2729,1083.9116,0.158937,-348.677245,-348.669189,-348.668245,-348.709407,32.361,-1916.1407746031,-1927.9737118161,-1938.642619834,-1787.3238445561
gdb_11010,CC12CN1C(=O)OC2,4.18236,1.88174,1.57048,5.1444,60.88,-0.273,0.0148,0.2878,826.5488,0.119558,-399.822165,-399.815278,-399.814333,-399.853145,25.855,-1489.314172875,-1498.323947097,-1506.620871095,-1388.11893399
gdb_115719,COC1COC1C(C)C,2.36751,1.22578,0.89338,2.2082,82.79,-0.2444,0.0714,0.3158,1404.3637,0.203682,-425.403494,-425.393034,-425.39209,-425.43923,37.73,-2097.8316129901,-2111.708974525,-2124.749866563,-1944.003429221
gdb_79075,CC12C3C=CC1C(O)C23,2.32412,1.87732,1.42498,0.9048,79.59,-0.2164,0.0157,0.2321,997.9452,0.159964,-385.861034,-385.853316,-385.852372,-385.892677,31.391,-1894.7941734411,-1906.8385811871,-1917.507489205,-1765.3955425511
gdb_115375,CC1CCC(CO)OC1,3.07702,1.0505,0.92577,2.5732,81.5,-0.2537,0.0754,0.3291,1375.3477,0.207167,-425.441671,-425.432436,-425.431492,-425.475428,35.805,-2121.7880240831,-2136.4340841431,-2149.474976181,-1966.7180000031
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_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_112926,CCC1OC(C)CC=C1,2.41639,1.28093,0.89046,0.9549,88.6,-0.2409,0.0243,0.2652,1393.6506,0.205544,-388.31424,-388.304696,-388.303752,-388.348482,36.384,-2178.499777467,-2192.952564755,-2205.993456793,-2023.990118924
gdb_47949,C1CC1C#CC#CC=O,11.80426,0.43897,0.43778,5.4997,106.3,-0.248,-0.0771,0.1709,2392.6981,0.110916,-383.437004,-383.427821,-383.426877,-383.472799,31.218,-1629.3967719991,-1636.967668084,-1645.264592082,-1529.3454820211
gdb_75427,CC1=CCOC(=N)CC1,3.14555,1.22817,0.95209,3.1337,83.17,-0.2481,0.0021,0.2502,1266.1436,0.17197,-403.16546,-403.156749,-403.155805,-403.198958,33.151,-1936.8774370171,-1949.186653561,-1960.448557584,-1801.649247517
gdb_129111,N=C1CC2=C(O1)N=NN2,5.11175,1.34769,1.07363,4.0456,65.42,-0.2382,-0.0257,0.2125,1015.2041,0.092327,-448.917799,-448.911422,-448.910477,-448.948741,24.499,-1336.340656364,-1343.892727179,-1351.003031658,-1245.382599305
gdb_40801,C1NC1C1CC=CCO1,3.79531,1.11651,0.95019,0.6935,80.61,-0.2402,0.0268,0.267,1272.7554,0.172805,-403.12109,-403.112916,-403.111971,-403.154544,31.32,-1909.034862687,-1921.681051564,-1932.942328078,-1773.779062791
gdb_133797,CCCC(N)C(F)(F)F,2.87684,0.85625,0.77258,0.9789,64.74,-0.2564,0.0791,0.3355,1519.3915,0.155011,-550.726104,-550.716029,-550.715084,-550.761861,36.09,-1725.312777667,-1735.8762641731,-1746.5445446821,-1597.937235793
gdb_87592,CC1NC11C=CC2CC12,3.29993,1.29257,1.18911,1.6147,85.38,-0.2204,0.0148,0.2352,1143.6221,0.172247,-365.987064,-365.979129,-365.978185,-366.019212,31.967,-1961.608194216,-1974.4049852531,-1985.666889276,-1825.788891238
gdb_76828,OC1C(O)C2=CCOC12,2.90949,1.5924,1.31101,1.8087,69.83,-0.246,-0.0091,0.2369,990.6911,0.136698,-458.922023,-458.914454,-458.91351,-458.953875,29.767,-1660.0562342301,-1670.415780311,-1679.898696319,-1543.647667149
gdb_54522,CC(=O)C12CCCC1O2,3.2243,1.31626,1.0836,2.1411,75.62,-0.2449,-0.022,0.2229,1162.3278,0.158711,-423.052019,-423.043447,-423.042503,-423.085494,32.162,-1877.963127043,-1889.471014594,-1900.139922612,-1749.458068969
gdb_82070,CC1C2CC2C1C(C)=O,2.48672,1.40567,1.18434,2.6033,82.45,-0.2298,-0.0109,0.2189,1173.7214,0.181365,-387.084366,-387.075102,-387.074158,-387.118713,34.833,-2034.5943935151,-2047.4457778351,-2059.300677863,-1893.5215851891
gdb_102071,COC(C=O)C(O)C#N,2.00941,1.33292,1.00361,3.7786,66.03,-0.275,-0.0541,0.2208,1213.7879,0.120674,-475.016637,-475.006648,-475.005704,-475.052487,33.749,-1570.8231994121,-1578.77499346,-1587.664913463,-1463.30078728
gdb_36799,C1CC1OCCCC#N,7.7182,0.49843,0.4895,4.6566,81.4,-0.2574,0.0356,0.293,2196.8103,0.169646,-403.140797,-403.130923,-403.129979,-403.177211,34.631,-1921.40118255,-1932.980606127,-1944.24251015,-1788.002809294
gdb_26329,CC(O)C1=CNC(O)=N1,3.46029,1.03946,0.94138,3.3922,70.54,-0.2097,0.0429,0.2526,1278.0455,0.1365,-455.189798,-455.181001,-455.180057,-455.22351,33.004,-1667.2123468661,-1676.8006843861,-1686.283600394,-1551.610756359
gdb_84261,CC1N=C2CCN2C1=O,2.96714,1.56173,1.10291,3.3097,75.51,-0.24,-0.0116,0.2284,1093.8702,0.137145,-418.033062,-418.025084,-418.02414,-418.066036,29.382,-1705.534949005,-1715.637843905,-1725.120759913,-1589.726280528
gdb_89345,CC12CC(O)C1(O2)C=O,1.97896,1.73995,1.12807,3.6481,71.18,-0.255,-0.0386,0.2164,1113.0247,0.132519,-458.935062,-458.92597,-458.925026,-458.968788,33.101,-1668.2383240811,-1677.642173955,-1687.1250899631,-1553.005708866
gdb_93074,CC1CN=COC(=O)C1,2.25653,1.60976,0.99559,3.0474,74.17,-0.2581,-0.0205,0.2376,1174.5115,0.148154,-439.1275,-439.119103,-439.118159,-439.16085,31.176,-1776.723962528,-1787.452483901,-1797.528395914,-1654.517839796
gdb_85466,CC1CC(=O)OC1C#C,2.42243,1.44226,1.07196,4.3578,73.64,-0.2663,0.0088,0.2751,1145.9743,0.134924,-421.842143,-421.833575,-421.832631,-421.875471,32.046,-1746.6066680731,-1756.339960172,-1765.82287618,-1631.380327948
gdb_82369,OC1C2CN2CC1C=O,2.69017,1.44492,1.14287,3.2147,71.48,-0.2382,-0.0193,0.219,1090.5623,0.147658,-439.060377,-439.051963,-439.051019,-439.09408,31.174,-1734.6036759211,-1745.321529641,-1755.397441654,-1612.619063866
gdb_75658,CC1C(=N)N2CC12C#N,2.84434,1.33839,1.11957,3.2458,76.54,-0.2741,-0.0264,0.2477,1111.0134,0.124227,-396.903964,-396.895724,-396.89478,-396.93679,30.621,-1612.596473542,-1621.64640834,-1630.536328343,-1503.328331372
gdb_127988,CN=c1oc(=O)cno1,3.83585,1.25664,0.95577,2.2402,66.43,-0.2791,-0.0993,0.1798,1147.4042,0.087381,-489.86653,-489.858417,-489.857473,-489.900672,27.786,-1328.3681545191,-1334.83086971,-1341.941801698,-1239.522292754
gdb_100913,CCC(C)C(CO)C=O,2.23094,1.0029,0.73218,3.0659,82.77,-0.2445,-0.017,0.2275,1595.6727,0.202323,-425.435729,-425.424282,-425.423338,-425.473217,40.336,-2118.0593656051,-2131.3173757571,-2144.358267795,-1965.330577604
gdb_98408,CCC(=O)C1(C)CC1C,2.40716,1.17883,0.9619,2.4825,87.15,-0.2376,-0.0079,0.2298,1384.3634,0.203177,-388.315228,-388.304638,-388.303694,-388.350722,39.269,-2179.119756359,-2192.916169233,-2205.957061271,-2025.395739084
gdb_100050,COC(C)(C)C1OC1C,2.30257,1.30412,1.06373,1.7123,82.05,-0.2523,0.0824,0.3346,1284.9386,0.201572,-425.399513,-425.388482,-425.387538,-425.435681,40.183,-2095.3334996611,-2108.852553557,-2121.893445595,-1941.77639978
gdb_43520,N=C1NC(=[NH2+])N[C-]1C#N,2.88108,1.31735,0.90512,11.8653,80.5,-0.16,-0.0103,0.1497,1191.8953,0.102266,-429.057315,-429.048798,-429.047854,-429.090348,31.55,-1411.617263513,-1418.715017812,-1426.418945805,-1315.23376364
gdb_88974,CC1CC1CC1CC1O,3.20986,0.83055,0.74684,1.2264,86.14,-0.25,0.0812,0.3312,1623.8647,0.204774,-388.25921,-388.249208,-388.248264,-388.294833,37.574,-2143.9679571971,-2158.1333453631,-2171.174237401,-1990.3248885831
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_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_133311,NC1=C(F)C(=O)N=NO1,2.03248,0.9883,0.71049,3.3071,54.93,-0.2457,-0.0797,0.166,1439.4313,0.05834,-530.020145,-530.00862,-530.007676,-530.063115,33.441,-1179.598948308,-1182.142869794,-1188.067809772,-1109.4428145991
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_82763,CC1C2CC3C2COC13,2.68265,1.86158,1.47906,1.5655,80.51,-0.233,0.0924,0.3254,984.8106,0.186342,-387.084009,-387.077025,-387.076081,-387.114958,29.565,-2034.370372802,-2048.6524776421,-2060.50737767,-1891.1652888941
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_11920,CC12CC1(CC2)C#N,3.12222,1.85469,1.49069,4.3886,74.22,-0.2616,0.0195,0.2811,907.5452,0.142669,-326.727051,-326.719423,-326.718478,-326.758713,28.921,-1702.6383674611,-1712.9615180201,-1722.444434028,-1589.0121752861
gdb_8590,O=C1NC23CN(C2)C13,5.24221,1.82218,1.71632,3.5472,63.46,-0.2371,-0.0194,0.2177,763.8157,0.108156,-378.575126,-378.569242,-378.568298,-378.6049,23.758,-1322.366658443,-1331.117271448,-1338.82182695,-1227.048041343
gdb_29762,Cc1cn(cc1C#C)C,2.9607,1.23499,0.8812,2.8858,91.01,-0.1995,0.0177,0.2172,1313.4416,0.146472,-364.827663,-364.818151,-364.817207,-364.862197,34.516,-1861.925252021,-1871.9553558771,-1882.03126789,-1740.974147289
gdb_25849,c1cnc(nc1)C(=O)N,3.9806,1.31655,0.98934,4.8421,70.94,-0.2442,-0.0582,0.186,1109.214,0.103489,-432.951697,-432.944266,-432.943322,-432.984148,27.405,-1506.21612779,-1513.995984372,-1521.699912365,-1409.827607845
gdb_31752,COc1nc(co1)CO,6.39079,0.86469,0.769,1.2891,68.06,-0.2138,0.0311,0.2449,1432.8421,0.123501,-475.037056,-475.028045,-475.027101,-475.071709,31.081,-1583.6363056831,-1592.2018035331,-1601.091723536,-1475.362765278
gdb_89301,CC1CC2(O)CC(O)C12,2.2393,1.64501,1.1427,1.8207,78.06,-0.2382,0.0637,0.3018,1137.3934,0.181232,-424.194882,-424.18557,-424.184626,-424.228763,36.029,-1967.2683253961,-1980.088961775,-1991.943861803,-1825.647074204
gdb_48185,C(CNC(=O)C=O)C#N,5.22398,0.67458,0.6262,3.4206,68.27,-0.2684,-0.093,0.1754,1664.0382,0.111476,-453.994551,-453.985193,-453.984249,-454.030337,31.485,-1545.035717057,-1552.49491654,-1560.791840538,-1444.106541988
gdb_4979,c1ccc(c(c1)N)O,3.35526,2.2367,1.34384,1.3825,72.08,-0.1888,0.015,0.2038,867.0465,0.121239,-362.731421,-362.724498,-362.723554,-362.761949,27.764,-1569.047348942,-1578.035160349,-1586.332711856,-1467.824499661
gdb_61781,CC(OC=N)C(N)C#N,2.08392,1.30611,0.84562,4.3434,75.14,-0.2662,0.0161,0.2823,1343.5248,0.146102,-435.26884,-435.258553,-435.257609,-435.305149,35.689,-1704.5409747491,-1714.082876603,-1724.158788616,-1583.831460982
gdb_21609,NC1=NC(=N)C=NO1,4.00006,2.0575,1.35916,3.8341,61.84,-0.2451,-0.052,0.1932,822.9959,0.085252,-410.832644,-410.825953,-410.825009,-410.863524,24.841,-1186.753178417,-1193.219031153,-1199.737594645,-1104.883334205
gdb_39912,C1NC11C=C2CC3C2C13,4.0662,1.46641,1.34074,2.3953,84.71,-0.2108,-0.0369,0.1739,993.1177,0.148998,-364.677739,-364.671027,-364.670083,-364.708516,28.306,-1767.846592705,-1779.633721761,-1789.709633774,-1644.53793666
gdb_100940,CCC(CO)C(O)CO,2.46111,0.88039,0.75898,2.2993,78.17,-0.2545,0.0638,0.3183,1597.9289,0.203513,-462.549714,-462.538382,-462.537438,-462.58648,40.854,-2052.9101262071,-2066.239672385,-2079.2805644231,-1899.472253036
gdb_39879,C1CC11C2CC3OC2C13,3.91489,1.49481,1.38434,1.6467,78.3,-0.2374,0.0917,0.3292,986.583,0.161599,-385.827822,-385.821266,-385.820322,-385.858455,28.036,-1873.9533445331,-1886.7269177371,-1897.395825755,-1743.9209295531
gdb_131661,OCC1=CC(=O)NN=N1,3.05534,1.26719,0.90426,1.7173,67.3,-0.2594,-0.0793,0.1801,1188.6674,0.101801,-470.003802,-469.996115,-469.99517,-470.036435,28.134,-1402.2366314721,-1409.855218241,-1417.558518725,-1305.7062944931
gdb_102818,CCC(NC=O)C1CO1,2.07663,1.28417,0.90034,2.2315,76.28,-0.2532,0.0279,0.2811,1339.6935,0.169784,-440.292631,-440.282815,-440.281871,-440.3283,34.894,-1880.002531293,-1891.6177228831,-1902.879626906,-1745.88064016
gdb_30568,CN=COc1ccoc1,6.33672,0.76078,0.69439,1.9946,76.43,-0.2257,0.0048,0.2305,1581.4352,0.12371,-437.894947,-437.886621,-437.885677,-437.928839,29.885,-1631.137481965,-1640.133450989,-1649.023370992,-1522.642430883
gdb_96994,CN=C1OC2CNC12C,2.87511,1.35158,1.12096,2.9701,78.84,-0.2308,0.0288,0.2595,1173.8113,0.158622,-419.173066,-419.164028,-419.163084,-419.207007,33.033,-1793.046099127,-1804.260939975,-1814.929847993,-1664.473270081
gdb_85569,CC1CC(=O)NCC1=O,2.76922,1.3532,0.95209,1.2872,72.47,-0.2485,-0.0307,0.2178,1203.7318,0.148049,-439.154686,-439.146014,-439.14507,-439.188488,32.042,-1793.7834222021,-1804.3393786,-1814.415290613,-1671.8609335381
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_115096,OCC1OC=NCC1=O,2.57094,1.45791,0.96215,1.5068,65.83,-0.2451,-0.043,0.2022,1158.964,0.123964,-475.036919,-475.028417,-475.027473,-475.071807,30.119,-1583.5503369501,-1592.435236881,-1601.325156884,-1475.42426116
gdb_68265,CC12CC(N1)C2(O)C#N,2.43143,1.51527,1.46206,4.8997,73.13,-0.2702,0.0201,0.2903,1008.3624,0.135677,-417.954376,-417.946245,-417.9453,-417.986685,31.61,-1656.1587758311,-1666.165661854,-1675.647950353,-1539.9328138691
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_114803,CC12COC1CC2CO,2.50492,1.24803,1.11439,1.8096,78.1,-0.2389,0.0702,0.309,1217.9391,0.181648,-424.186721,-424.177457,-424.176513,-424.221268,34.572,-1962.147224447,-1974.997981258,-1986.852881286,-1820.943894249
gdb_21731,C(c1c(non1)N)N,3.53787,1.91357,1.31326,5.1637,59.81,-0.2359,-0.0236,0.2123,885.8372,0.109339,-411.996617,-411.98946,-411.988516,-412.027953,26.778,-1289.30509176,-1297.25563079,-1304.960186292,-1194.35042988
gdb_22975,CCC(=NO)C1CCC1,1.86756,1.41988,0.89255,0.6583,85.58,-0.2356,0.0141,0.2497,1377.2553,0.193442,-404.303289,-404.293447,-404.292503,-404.338439,36.658,-2023.023755064,-2036.400364417,-2048.84826045,-1875.46124866
gdb_117710,COCC(C)(C)OC=N,3.5203,0.79406,0.76188,2.8761,82.19,-0.2557,0.0289,0.2846,1615.3669,0.190448,-441.477286,-441.46609,-441.465145,-441.513915,39.485,-1995.5325857741,-2008.0589204321,-2020.506188956,-1848.6421415091
gdb_23307,NC1=CC(=NO)C2OC12,3.05469,1.3115,0.96835,3.1351,76.02,-0.2002,-0.0241,0.1762,1157.5742,0.112976,-453.890337,-453.882557,-453.881613,-453.922393,30.344,-1479.640494131,-1488.089902816,-1496.386826814,-1376.370710492
gdb_111270,COC1C2NC2(C)C1=O,3.1364,1.2745,1.00783,3.1755,73.89,-0.2202,-0.0222,0.198,1212.8367,0.145387,-439.04018,-439.030913,-439.029969,-439.074502,33.138,-1721.9298766481,-1732.112465191,-1742.188377204,-1600.333692664
gdb_64489,CC1(COCCOC1)O,2.58255,1.45066,1.19279,2.6669,74.6,-0.2443,0.0697,0.314,1135.4577,0.182728,-461.355094,-461.346184,-461.34524,-461.388064,34.787,-1931.1269445411,-1944.199212029,-1956.054112057,-1788.678008978
gdb_80536,CC1CC2C(O)C1C2=O,2.53981,1.51361,1.29684,3.6216,74.86,-0.2321,-0.0018,0.2303,1070.207,0.159575,-423.029336,-423.021105,-423.02016,-423.061734,32.213,-1863.7293403961,-1875.451208516,-1886.119489025,-1734.5484551291
gdb_76640,CC1C(C2CCC2)N1C,2.83088,1.06635,0.90535,1.3349,90.3,-0.21,0.0759,0.2859,1426.6788,0.216982,-368.371055,-368.361061,-368.360116,-368.406475,37.155,-2201.8807628071,-2216.9397237891,-2230.572984323,-2041.3727457331
gdb_109755,COC1C(O)C1C(N)=O,1.90991,1.65823,1.15967,2.058,68.47,-0.2392,0.0255,0.2647,1123.9968,0.14657,-476.220441,-476.210978,-476.210034,-476.255173,34.567,-1698.3694237341,-1708.428393004,-1718.504305017,-1576.7744947681
gdb_63540,CC1(C)OC11CC2OC12,3.09641,1.32285,1.17445,0.4602,75.41,-0.2505,0.0731,0.3236,1130.2287,0.156389,-422.973387,-422.964645,-422.9637,-423.006454,33.438,-1828.6208393551,-1840.0220503761,-1850.690330885,-1699.8597576091
gdb_112713,CCC1OC(C)C(C)O1,2.73203,1.13588,0.92828,1.0686,82.31,-0.247,0.0877,0.3347,1398.0798,0.204536,-425.450906,-425.440868,-425.439924,-425.4861,37.235,-2127.583069698,-2141.7252400311,-2154.766132069,-1973.4147760511
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_83192,OC1C2COC(=N)OC12,3.20728,1.45363,1.25259,3.273,65.65,-0.2569,0.0427,0.2996,1011.1697,0.125534,-475.006701,-474.999243,-474.998299,-475.038847,28.775,-1564.5882699881,-1574.128289315,-1583.018209318,-1454.74156452
gdb_29875,Cc1nc(=O)ccn1C,3.10664,1.42332,0.98818,7.9132,79.1,-0.2226,-0.0179,0.2047,1165.4927,0.136901,-418.070546,-418.06211,-418.061165,-418.103969,30.893,-1729.056496361,-1738.8719921391,-1748.354280638,-1613.529579425
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_86090,CC1OC(N)=NC11CC1,2.6369,1.50014,1.08393,1.6096,77.78,-0.2045,0.0589,0.2635,1153.0134,0.159984,-419.226856,-419.218271,-419.217327,-419.260332,33.359,-1826.799808237,-1838.2989106621,-1848.96781868,-1697.935187506
gdb_47801,O=C1CCCCC2OC12,2.13275,1.8903,1.19873,4.165,74.4,-0.2413,-0.0228,0.2185,1066.2975,0.160602,-423.034306,-423.026477,-423.025533,-423.066656,30.513,-1866.8480601261,-1878.822186864,-1889.491094882,-1737.6370544271
gdb_104523,CCC1(CC#C)CCO1,2.14811,1.36194,1.01704,1.971,83.7,-0.2407,0.049,0.2897,1273.5934,0.180276,-387.04569,-387.035803,-387.034859,-387.080806,36.621,-2010.324855431,-2022.7853016441,-2034.640201672,-1869.7346015261
gdb_131627,c1c(c(on1)CO)CO,2.44144,1.53645,1.00055,3.7772,67.43,-0.2512,-0.0147,0.2365,1133.5594,0.124928,-475.004562,-474.996377,-474.995433,-475.037727,30.036,-1563.2460282371,-1572.329848521,-1581.219768524,-1454.0387544401
gdb_63472,CC1(O)CC1(O)C1CC1,2.78825,1.21759,1.0872,1.9345,79.88,-0.2402,0.0713,0.3115,1236.549,0.17959,-424.194603,-424.184709,-424.183764,-424.228827,38.126,-1967.093250385,-1979.548676526,-1991.402949045,-1825.6872347801
gdb_44588,N=C1OC2C3NC=C1C23,3.50397,1.83779,1.47482,4.7845,72.3,-0.1983,-0.027,0.1712,870.5301,0.114811,-416.744409,-416.737937,-416.736993,-416.775074,26.178,-1524.745213542,-1534.016031508,-1542.312955506,-1420.858588556
gdb_96419,OC1CCOCC1C#N,2.10489,1.64879,1.20187,3.5264,71.34,-0.2744,0.0254,0.2998,1082.066,0.149202,-439.105183,-439.096933,-439.095989,-439.137933,31.388,-1762.7198441751,-1773.540609371,-1783.616521384,-1640.137216043
gdb_114097,CCC1CC2(C)COC12,3.04911,1.1421,0.97608,1.7044,85.62,-0.2378,0.0726,0.3104,1344.882,0.20519,-388.268894,-388.259478,-388.258534,-388.303125,35.763,-2150.0447543531,-2164.5778627931,-2177.618754831,-1995.5281932111
gdb_83905,CN1C2COCC12C#C,2.74031,1.44091,1.23008,0.5545,79.37,-0.2299,0.0342,0.2641,1083.7265,0.146842,-401.881807,-401.873317,-401.872373,-401.914557,32.345,-1759.225246554,-1769.896037099,-1779.971949112,-1636.898642094
gdb_87906,CC1OC11CC=CC1C,2.6116,1.38594,1.11517,1.7395,83.52,-0.2428,0.0236,0.2664,1197.8391,0.181588,-387.09433,-387.085289,-387.084344,-387.128072,34.568,-2040.8468931911,-2053.838212018,-2065.692484537,-1899.39444192
gdb_114166,OCC1OC2(CC12)C#C,4.24045,1.00001,0.89186,2.4425,76.91,-0.2383,0.0093,0.2476,1296.1453,0.134144,-421.740381,-421.731823,-421.730879,-421.77366,32.574,-1682.7500972151,-1692.4896644041,-1701.972580412,-1567.493009149
gdb_32934,CCOc1cnc(o1)N,4.74025,0.88486,0.77404,2.2236,73.02,-0.1954,0.0352,0.2306,1471.1522,0.136028,-455.172531,-455.16361,-455.162666,-455.207274,32.049,-1656.3771489631,-1665.8876753671,-1675.3705913751,-1541.4225202351
gdb_13094,CC1OCC1OC=N,4.20221,1.28876,1.08051,3.1547,67.05,-0.2556,0.016,0.2716,1096.641,0.141032,-400.974748,-400.966331,-400.965387,-401.008942,29.255,-1584.718758708,-1594.545549648,-1604.029093165,-1472.169371977
gdb_29266,CC1=CNC(=C1)C1CO1,5.51168,0.9261,0.84076,1.0526,81.82,-0.1967,0.032,0.2287,1387.1504,0.148348,-401.968443,-401.959983,-401.959038,-402.001944,31.42,-1813.590116278,-1824.2797320931,-1834.355016597,-1691.734771077
gdb_130034,c1c2c(on1)CN=C2N,3.45013,1.5939,1.09856,2.8632,69.27,-0.233,-0.02,0.213,1010.9169,0.104038,-432.865294,-432.8586,-432.857656,-432.896233,26.254,-1451.997467663,-1460.2397983781,-1467.943726371,-1354.66015411
gdb_94318,CC1CCC11OC1(C)C,2.57331,1.32157,1.08898,1.6805,86.02,-0.2495,0.074,0.3235,1262.0631,0.203131,-388.283249,-388.273115,-388.27217,-388.317989,38.215,-2159.0526460481,-2173.1352030261,-2186.175467555,-2004.8554869871
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_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_103940,CC1(CO)CC2(CN2)C1,3.00494,1.08365,0.95671,1.3425,82.55,-0.2387,0.0655,0.3042,1330.0694,0.193341,-404.308963,-404.299433,-404.298488,-404.343169,36.683,-2026.5842411301,-2040.1566332911,-2052.603901815,-1878.42936623
gdb_19996,N#CC1NC1C1CN1,3.69992,1.6663,1.32405,5.887,65.81,-0.2482,0.0079,0.2562,918.5263,0.120455,-358.793764,-358.786459,-358.785515,-358.82581,26.562,-1447.29303269,-1456.04050815,-1464.338059657,-1346.662551905
gdb_84880,CC1N=COCC1(C)C,2.09364,1.74062,1.32211,2.0077,81.68,-0.2423,0.0299,0.2722,1102.45,0.194525,-404.373579,-404.364377,-404.363433,-404.406651,35.93,-2067.131362674,-2080.909577787,-2093.35747382,-1918.264892568
gdb_67613,OC12C3CN4C(CC14)C23,2.73,2.19306,1.69554,1.2606,73.18,-0.2276,0.0765,0.3041,856.7188,0.151107,-401.910188,-401.903931,-401.902987,-401.940303,27.203,-1777.034579483,-1789.1065976251,-1799.182509638,-1653.054488808
gdb_99047,CC(OC(=O)CN)C#C,3.63464,0.81284,0.73347,1.4239,75.76,-0.2479,0.0091,0.257,1572.9621,0.144556,-439.077969,-439.067423,-439.066479,-439.115032,36.566,-1745.6428142491,-1755.0228187811,-1765.098730794,-1625.766632434
gdb_1739,C#CCC1(CC1)O,5.42957,1.77932,1.65435,1.0868,62.44,-0.2514,0.0428,0.2942,792.8597,0.122983,-308.46788,-308.460426,-308.459482,-308.499135,28.096,-1456.125221865,-1464.779825993,-1473.078005009,-1358.108316065
gdb_101510,COC(C)CC#CC#C,3.38031,0.68881,0.5931,1.9725,94.25,-0.2375,-0.0076,0.2299,1866.7963,0.155191,-385.831539,-385.820816,-385.819871,-385.86811,37.84,-1876.2857954861,-1886.444538687,-1897.112819196,-1749.9795289481
gdb_12050,OC1(CN2CC12)C#N,4.09108,1.74506,1.54426,3.1053,61.7,-0.2602,0.0008,0.261,829.765,0.107033,-378.673937,-378.666836,-378.665892,-378.705083,26.654,-1384.3714502421,-1392.358384794,-1400.062940296,-1289.91377549
gdb_69618,CC12NC1C1(NC21)C#N,3.63602,1.19708,1.15613,4.2741,75.55,-0.2253,0.0021,0.2274,1108.6374,0.123954,-396.835954,-396.828137,-396.827193,-396.868094,30.247,-1569.919586452,-1579.2349575571,-1588.12487756,-1460.220973108
gdb_56386,CC(=O)C#CC(O)C#C,3.19581,0.71004,0.63799,2.8273,78.73,-0.264,-0.0576,0.2063,1730.6169,0.107875,-420.564346,-420.554061,-420.553116,-420.601609,34.923,-1572.6291703141,-1579.5079239721,-1587.804220461,-1473.243039876
gdb_102998,CNC1(C#N)C(C)C1C,1.92208,1.37003,1.14626,4.9792,84.28,-0.2269,0.0297,0.2565,1247.7768,0.181008,-383.263781,-383.253265,-383.252321,-383.298809,38.175,-1986.303810911,-1998.368926454,-2010.223826482,-1845.298146048
gdb_95320,OC1CCC2COC1O2,2.66052,1.75051,1.52104,2.4669,68.87,-0.245,0.0724,0.3174,951.4726,0.16259,-460.178659,-460.171474,-460.17053,-460.209962,29.32,-1820.7550140401,-1833.132629065,-1843.801537083,-1690.6309827461
gdb_96805,CN=C1NC(=O)CC1C,2.20499,1.44481,0.91054,1.2392,80.11,-0.2466,-0.0061,0.2405,1287.0327,0.159375,-419.274065,-419.26476,-419.263815,-419.309016,33.529,-1856.423880618,-1867.471176563,-1878.139457072,-1728.484835662
gdb_49655,O=CC1C2C3OC3CN12,2.71892,1.80907,1.64054,3.2401,67.55,-0.2331,-0.0166,0.2166,883.7613,0.124557,-437.837759,-437.830734,-437.82979,-437.86917,27.261,-1595.2514972731,-1605.063855506,-1613.953775509,-1485.199596362
gdb_111880,COC1C2OCCOC12,2.5965,1.49652,1.3706,1.1234,71.52,-0.225,0.0632,0.2882,1053.2095,0.159659,-460.109371,-460.101133,-460.100189,-460.142213,31.067,-1777.2761704481,-1788.993018496,-1799.6619265141,-1648.117875505
gdb_71268,CC12NC3C(OC1=N)C23,2.56667,2.13905,1.47328,3.5527,72.15,-0.2263,0.0201,0.2464,912.9995,0.137572,-417.968081,-417.960992,-417.960048,-417.999207,28.799,-1664.758786676,-1675.419537077,-1684.902453085,-1547.790481567
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_70697,CC12NC1CCNC2=O,2.35204,1.87779,1.21245,3.5277,75.77,-0.2324,0.0262,0.2586,1055.2738,0.161921,-419.238325,-419.230234,-419.22929,-419.270585,31.785,-1833.996708958,-1845.805800829,-1856.474708847,-1704.369037283
gdb_48986,O=CC12CCC(CC1)C2,3.04129,1.40021,1.2343,2.8764,81.64,-0.2452,-0.0177,0.2275,1096.8762,0.185462,-387.129918,-387.122202,-387.121257,-387.162146,30.931,-2063.178683483,-2077.001451735,-2088.855724254,-1920.7761835861
gdb_69212,CC12CN1C(=N)NC2=O,2.69909,1.69097,1.20553,1.2695,72.07,-0.2583,-0.0203,0.2381,1022.5563,0.125387,-434.099446,-434.09162,-434.090676,-434.131664,29.846,-1598.587335117,-1607.896431132,-1616.786351135,-1488.681643803
gdb_49763,O=CN1C=NC2CCC12,3.62365,1.3251,1.07362,3.7063,75.54,-0.2414,-0.0234,0.218,1108.0995,0.138236,-418.034806,-418.027363,-418.026419,-418.067352,27.857,-1706.629324701,-1717.067936916,-1726.550852924,-1590.5520823721
gdb_79645,CC1C2C3CC3C12C#C,2.57712,1.50161,1.17001,0.9318,87.4,-0.2028,0.034,0.2367,1124.0302,0.158067,-348.644403,-348.635929,-348.634985,-348.677049,33.659,-1895.5321240251,-1907.1027624761,-1917.771670494,-1767.0189083341
gdb_98938,COC(=O)NC(=O)C#C,4.34861,0.85794,0.71982,5.0043,68.62,-0.2711,-0.0543,0.2167,1482.7932,0.098174,-473.84499,-473.835416,-473.834471,-473.880739,32.038,-1463.455782003,-1469.890886798,-1477.5941872821,-1369.240953234
gdb_116894,CCCC#CC(C)OC,4.08881,0.52026,0.47574,0.9339,93.94,-0.24,0.0486,0.2886,2418.0205,0.202285,-388.261281,-388.249479,-388.248535,-388.300652,40.472,-2145.2675283361,-2158.3034003021,-2171.34429234,-1993.9763634541
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_87822,CC1CC11CC2CC12O,2.76561,1.34055,1.15178,1.2036,83.14,-0.2312,0.0731,0.3043,1178.812,0.181378,-387.045821,-387.03684,-387.035896,-387.07899,35.186,-2010.4070591101,-2023.4360284771,-2035.290928505,-1868.595045182
gdb_59811,CC(C)N=CN(C)C=O,4.18676,0.65871,0.65181,2.6102,88.65,-0.2475,-0.0121,0.2354,1827.0253,0.180287,-420.448873,-420.438167,-420.437223,-420.485269,37.592,-1965.774853976,-1977.7201153001,-1989.575015328,-1825.371597753
gdb_103110,COC1(C)C(C)C1C#C,1.91875,1.50236,1.1911,1.1481,86.23,-0.2263,0.0498,0.2761,1207.3123,0.178558,-387.040835,-387.030204,-387.02926,-387.075775,39.128,-2007.2782992361,-2019.2718787531,-2031.126778781,-1866.5776037471
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_122466,CCOCC1NC1C#N,2.71736,0.87929,0.725,4.2613,77.58,-0.2612,0.0155,0.2768,1594.9735,0.158156,-419.182778,-419.172953,-419.172009,-419.219157,34.152,-1799.140466535,-1809.8614578,-1820.530365818,-1672.0975044311
gdb_20805,CCc1c(nn[nH]1)O,3.28618,1.80463,1.26059,3.3468,63.65,-0.2213,0.0002,0.2215,949.3494,0.119993,-395.987406,-395.979742,-395.978798,-396.020129,27.589,-1432.1292777051,-1440.650849925,-1448.948401432,-1331.667596841
gdb_68023,CC12CC(C)(O1)C1CC21,2.52224,1.8411,1.37189,1.5197,81.79,-0.2448,0.0935,0.3383,1039.4786,0.182413,-387.065401,-387.05733,-387.056386,-387.097155,33.422,-2022.6936853301,-2036.293687887,-2048.148587915,-1879.993746167
gdb_79937,OC1C2C=C3CCC3C12,2.88997,1.61416,1.49658,1.3188,80.59,-0.2184,0.0053,0.2238,977.5684,0.161128,-385.848796,-385.841479,-385.840535,-385.880101,30.202,-1887.114718299,-1899.4107571541,-1910.079665172,-1757.503989367
gdb_61918,CC(CCC#N)C1CO1,3.40989,0.7272,0.63032,5.3232,80.18,-0.2755,0.0361,0.3115,1738.2771,0.169438,-403.147226,-403.137264,-403.13632,-403.18328,35.141,-1925.435437911,-1936.9596406961,-1948.221544719,-1791.8111614151
gdb_125323,Cc1cnn(c1)C(=O)N,4.3428,1.10276,0.88426,1.9033,74.22,-0.2446,-0.0168,0.2278,1268.9831,0.125359,-434.139581,-434.130918,-434.129973,-434.173516,30.96,-1623.7724088321,-1632.5562798141,-1641.445572308,-1514.944150471
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_120980,CCCC1OC2CCC12,3.62692,0.89158,0.84759,1.5278,85.84,-0.2359,0.0809,0.3168,1519.108,0.206042,-388.266219,-388.25703,-388.256085,-388.300861,34.673,-2148.366167778,-2163.041720761,-2176.08198529,-1994.107512835
gdb_120843,CCCC1CC1COC,3.43577,0.61156,0.55466,1.0052,91.45,-0.2478,0.0885,0.3363,2125.9288,0.227212,-389.472496,-389.461325,-389.46038,-389.510038,39.648,-2277.464221857,-2292.6731574901,-2306.899414029,-2111.6543812421
gdb_111,C(C=O)C#N,26.22693,2.56863,2.42417,2.172,36.79,-0.2868,-0.0568,0.23,464.3999,0.054694,-246.023231,-246.017964,-246.017019,-246.051902,16.279,-836.881142904,-840.68635748,-844.83419197,-788.616288169
gdb_120693,CC(=O)N1CC1CCO,2.37902,1.28942,0.90648,5.0291,77.91,-0.2406,0.0008,0.2414,1319.6466,0.169395,-440.289516,-440.279716,-440.278772,-440.324986,35.09,-1878.047840758,-1889.673072492,-1900.934976515,-1743.801075334
gdb_119987,CCOC1C(O)C1CC,2.87312,0.87966,0.83314,1.8793,83.21,-0.2256,0.0666,0.2923,1576.0404,0.203591,-425.402237,-425.391526,-425.390582,-425.438611,38.789,-2097.0428341771,-2110.762690953,-2123.803582991,-1943.61500115
gdb_46777,N=C1CC2CC(C2)CO1,2.71667,1.67905,1.33633,2.6573,79.11,-0.2568,0.0148,0.2716,1024.4249,0.174057,-403.151244,-403.143756,-403.142812,-403.183136,30.17,-1927.9567690731,-1941.0334291241,-1952.295333147,-1791.720800119
gdb_116456,CCC1OCOCC1C,2.55667,1.28046,0.99487,1.6492,81.51,-0.2553,0.0838,0.339,1303.0121,0.206555,-425.440893,-425.431566,-425.430622,-425.474695,35.637,-2121.2998220811,-2135.888151313,-2148.9290433511,-1966.258035906
gdb_37533,C1C2C3C1C21C=CCN31,3.98363,1.70166,1.45997,1.2274,81.7,-0.2034,0.0085,0.2119,925.7786,0.149454,-364.697429,-364.691189,-364.690244,-364.727579,26.996,-1780.2022449151,-1792.2855582191,-1802.360842723,-1656.5001407271
gdb_52874,CC#CC1(CO1)C(C)C,1.99857,1.13795,0.91846,1.9462,87.87,-0.2444,0.0338,0.2782,1442.4018,0.17878,-387.055594,-387.044677,-387.043732,-387.093305,38.444,-2016.539704567,-2028.35381651,-2040.208089029,-1877.577836517
gdb_3918,c1nc(on1)C=O,8.84153,2.16187,1.73712,2.4151,46.88,-0.2942,-0.1053,0.1889,633.355,0.0557,-375.370023,-375.364682,-375.363738,-375.399489,17.899,-961.520118029,-966.167449683,-970.907652669,-901.621246434
gdb_34540,N#CC1=CC2NC2CC1,3.90401,1.17293,0.99221,5.585,81.52,-0.248,-0.0439,0.2041,1174.8077,0.139152,-380.881729,-380.87432,-380.873376,-380.913623,28.919,-1747.247982271,-1757.7085573011,-1767.191473309,-1631.017627746
gdb_99085,CCC(=O)OC(C)C=O,4.24859,0.74258,0.69886,2.4284,73.91,-0.2631,-0.034,0.2291,1662.1352,0.154869,-460.217118,-460.206445,-460.205501,-460.25483,36.034,-1844.8883826711,-1855.077246304,-1865.7461543221,-1718.786056558
gdb_17037,CC1C2OC1C2C=O,3.83537,1.69998,1.38047,1.1807,65.55,-0.2426,-0.0385,0.2041,911.907,0.128927,-383.672785,-383.665413,-383.664468,-383.704562,27.357,-1544.181049799,-1553.775662409,-1562.665582412,-1437.10856162
gdb_80015,OC1C2C=CC1C1OC21,2.88183,1.82783,1.63182,3.019,69.55,-0.2445,-0.009,0.2355,881.0973,0.138488,-421.794657,-421.78831,-421.787366,-421.82488,27.452,-1716.808775699,-1727.9357652871,-1737.418681295,-1599.6340201291
gdb_65925,OC1(CCC1)C1CCO1,2.60172,1.45005,1.17746,1.2161,77.46,-0.2437,0.0714,0.3151,1141.2953,0.182182,-424.19475,-424.185842,-424.184897,-424.228484,33.903,-1967.1854942081,-1980.259644223,-1992.113916742,-1825.4719991931
gdb_58256,CC(O)C(O)C1CN1C,2.70326,1.08058,0.86343,1.0901,78.94,-0.2256,0.0615,0.2871,1414.3508,0.191233,-441.443363,-441.432561,-441.431616,-441.479201,39.48,-1974.245597967,-1987.0191711711,-1999.466439695,-1826.858794083
gdb_36932,C1CC1CC2OCCO2,4.71206,0.82477,0.77404,1.0596,79.41,-0.2501,0.0914,0.3415,1546.2194,0.183213,-424.214781,-424.205843,-424.204899,-424.250127,32.422,-1979.7551269871,-1992.8104517321,-2004.6653517601,-1839.0531764801
gdb_16998,C1CC23OC12CC=C3,4.00455,2.28704,1.97364,2.0441,68.31,-0.2288,0.0026,0.2314,740.2982,0.131793,-346.559232,-346.553159,-346.552215,-346.588951,25.019,-1609.601373085,-1620.011747395,-1628.902294907,-1501.493495056
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_2522,CCC(C=O)C=O,2.62914,2.42583,1.34534,2.0129,58.75,-0.2583,-0.0554,0.2029,877.0696,0.121695,-345.674929,-345.666728,-345.665783,-345.708248,27.384,-1449.3744800431,-1457.559707439,-1465.857258946,-1352.3967291471
gdb_51508,O=CNC1C=CNC1=O,3.18798,1.1992,0.95852,5.2635,69.45,-0.2297,-0.0202,0.2095,1182.0026,0.113455,-454.006258,-453.998092,-453.997148,-454.04019,29.398,-1552.38196492,-1560.589155131,-1568.886079129,-1450.289388165
gdb_125982,CC1CN2C1=NOC2=N,3.74799,1.33094,1.04628,4.5933,73.22,-0.2228,-0.0006,0.2223,1125.3638,0.125155,-434.025268,-434.017497,-434.016553,-434.057916,28.894,-1552.039972515,-1561.383581525,-1570.273501528,-1442.404110071
gdb_17616,CC(O)C(=O)N1CC1,3.68869,1.56159,1.17988,3.7217,65.84,-0.2558,-0.0097,0.2462,1015.2008,0.140871,-400.996105,-400.987599,-400.986655,-401.029821,30.517,-1598.1204684211,-1607.89141106,-1617.374954577,-1485.271132388
gdb_62539,CC1(O)C(NC1=N)C#N,2.36416,1.44578,1.22966,3.3364,71.66,-0.265,-0.004,0.261,1075.1664,0.123008,-434.069281,-434.060173,-434.059228,-434.10301,33.289,-1579.658526132,-1588.1631556091,-1597.052448103,-1470.701000917
gdb_108381,CCC12CCN1C2C#C,2.47702,1.32709,1.0866,1.6326,85.6,-0.2264,0.0322,0.2586,1220.6775,0.16969,-365.940342,-365.931198,-365.930254,-365.974179,34.805,-1932.289718718,-1944.3278513741,-1955.589755397,-1797.5302784411
gdb_58807,CC(O)C12CC(C)C1O2,3.50807,1.03674,0.97328,1.4521,78.62,-0.248,0.0676,0.3156,1333.8651,0.180194,-424.194778,-424.185077,-424.184133,-424.229221,36.404,-1967.2030644601,-1979.779599838,-1991.634499866,-1825.934473326
gdb_110489,COC1C2C3C=CC1C23,3.1881,1.54661,1.36493,1.0491,79.16,-0.2179,0.0169,0.2348,1017.5513,0.160493,-385.849116,-385.841662,-385.840718,-385.881045,29.679,-1887.315521179,-1899.525591301,-1910.194499319,-1758.096357863
gdb_109981,CNC1C(C)OC1C#N,1.98979,1.45063,1.09476,4.3028,75.74,-0.2361,0.0048,0.2409,1205.7734,0.158407,-419.189606,-419.179986,-419.179041,-419.224523,34.369,-1803.4250979871,-1814.274728597,-1824.943009106,-1675.464717725
gdb_100868,CCC(C#C)C(C)CO,2.31288,1.01781,0.74481,0.9924,88.19,-0.2557,0.0527,0.3084,1580.8545,0.20238,-388.259825,-388.248378,-388.247434,-388.296493,41.525,-2144.353875232,-2157.6125128931,-2170.653404931,-1991.3665535231
gdb_43861,O=C1CC2(C1)OC2C#C,3.80049,1.02559,0.89389,1.9533,72.9,-0.2507,-0.0344,0.2163,1258.4286,0.108855,-420.572327,-420.564025,-420.563081,-420.605735,31.088,-1577.637319643,-1585.760423648,-1594.057347646,-1475.8321420101
gdb_21216,CNC1=NOC(=N)N1,7.02608,1.3272,1.12602,4.7246,61.94,-0.2131,0.034,0.2471,1009.7952,0.108208,-412.029642,-412.022067,-412.021123,-412.061515,27.432,-1310.028576485,-1317.716816753,-1325.421372255,-1215.410886938
gdb_862,Cc1ccc(o1)C,6.18675,2.12951,1.61604,0.1269,64.89,-0.2015,0.0273,0.2289,776.8712,0.124938,-308.565933,-308.558908,-308.557964,-308.596797,25.372,-1517.654361842,-1526.578167331,-1534.876346347,-1419.392100023
gdb_132194,CC1=NC(=N)N=C(F)O1,1.99322,1.98264,1.00012,3.8707,64.59,-0.2656,-0.0446,0.2209,1082.0973,0.088924,-494.072497,-494.064976,-494.064032,-494.105093,27.072,-1348.783532325,-1355.617732844,-1362.728664832,-1259.00268215
gdb_10020,CN=CN(C=O)C=O,4.3481,1.19886,0.94524,5.3742,65.69,-0.2601,-0.0462,0.2138,1165.6837,0.104746,-415.8913,-415.882717,-415.881773,-415.924971,28.46,-1384.092836246,-1391.149174951,-1398.853730453,-1290.963598047
gdb_39432,C1C2CCOC3CCC123,2.34596,1.9507,1.32566,1.2971,81.8,-0.2351,0.0838,0.319,1035.3394,0.185279,-387.073482,-387.066027,-387.065082,-387.105053,30.84,-2027.7645855591,-2041.7511336601,-2053.605406179,-1884.949812249
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_30447,CN=c1ccnc(o1)N,2.86993,1.46023,0.97402,3.1976,79.88,-0.2067,-0.0276,0.1791,1166.7317,0.124975,-434.112524,-434.104034,-434.10309,-434.145952,31.1,-1606.793897819,-1615.686327858,-1624.576247861,-1497.647492395
gdb_9714,OC1(CCC=C1)C#C,3.23787,1.74144,1.5893,1.1301,71.94,-0.2479,0.0074,0.2553,887.3043,0.129458,-346.575629,-346.567772,-346.566827,-346.607648,29.898,-1619.890638158,-1629.181536412,-1638.071456415,-1513.226030829
gdb_100922,CCN(C)C(CO)C=O,2.13229,1.11037,1.03081,2.4016,79.31,-0.2145,-0.0371,0.1774,1355.2359,0.191257,-441.471925,-441.461027,-441.460083,-441.508308,38.715,-1992.168510025,-2004.8818423651,-2017.329738398,-1845.123698546
gdb_30656,CCC(O)C1=CN=CO1,4.04258,0.926,0.91677,1.7867,73.95,-0.2452,-0.0029,0.2423,1356.1137,0.14773,-439.117229,-439.108341,-439.107397,-439.151571,32.037,-1770.2788175891,-1780.699232043,-1790.775144056,-1648.695183785
gdb_57409,CC(C)(O)C1C2CCN12,2.82616,1.27954,1.26076,2.0474,81.25,-0.2231,0.059,0.282,1164.4501,0.192994,-404.298029,-404.288598,-404.287654,-404.331716,36.78,-2019.7230577241,-2033.357573276,-2045.805469309,-1871.242505653
gdb_38219,C1C2CC11CN=COC21,3.26013,1.79763,1.44749,1.9853,75.65,-0.2458,0.0257,0.2715,926.9056,0.151217,-401.903069,-401.896653,-401.895709,-401.933581,26.921,-1772.5673429121,-1784.5395871231,-1794.615499136,-1648.8363733101
gdb_61149,CN(CC#N)C(=O)C#C,3.41538,0.98463,0.85477,4.4788,75.06,-0.2723,-0.0455,0.2268,1317.9116,0.110365,-416.802501,-416.792925,-416.79198,-416.837803,32.901,-1561.19846637,-1568.5214964001,-1576.817792889,-1460.221600617
gdb_126846,CCn1nc(nn1)OC,5.11978,0.94325,0.84632,1.325,72.31,-0.2475,-0.0179,0.2295,1389.0735,0.13649,-451.311702,-451.302882,-451.301938,-451.346195,30.552,-1582.833094163,-1592.406371467,-1601.889287475,-1467.361398019
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_100914,CCC(C)C(OC)C=O,2.04145,1.11612,0.77092,1.8634,83.68,-0.2427,-0.0304,0.2124,1552.6136,0.201521,-425.431194,-425.419637,-425.418693,-425.469001,40.098,-2115.2136122901,-2128.4025964521,-2141.4434884901,-1962.68499966
gdb_5076,Cc1c[nH]c(c1C)C,3.19524,1.89637,1.21697,1.6198,79.76,-0.1859,0.0551,0.241,1025.1236,0.16482,-327.983749,-327.974555,-327.973611,-328.017576,32.973,-1863.376052829,-1874.493629782,-1885.163165309,-1737.7374558671
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_66680,OC12C3C4C1C4(C=O)C23,3.95262,1.24575,1.16691,2.3688,71.1,-0.2344,-0.0207,0.2138,1051.2091,0.110715,-420.519263,-420.511936,-420.510991,-420.551082,28.522,-1544.3391820671,-1553.074107347,-1561.370403836,-1441.536892633
gdb_60485,CC(O)COCCC#N,5.29589,0.54338,0.51245,3.3151,77.39,-0.276,0.0299,0.3059,2087.412,0.168383,-440.289507,-440.278746,-440.277802,-440.32716,37.134,-1878.0421931771,-1889.0643887621,-1900.326292785,-1745.1652799
gdb_47899,C1CCNC(=O)C=CC1,2.53335,1.44398,1.04846,4.0897,81.95,-0.232,-0.0157,0.2163,1182.6218,0.173984,-403.191298,-403.183054,-403.18211,-403.224007,32.24,-1953.091014559,-1965.6932778061,-1976.955181829,-1817.367720458
gdb_123604,C1C2CN3N=CC=C3N12,4.0141,1.68967,1.30218,2.6923,74.42,-0.2226,0.022,0.2446,938.6169,0.128907,-396.920111,-396.913882,-396.912937,-396.950651,25.127,-1622.728861365,-1633.040716762,-1641.930009256,-1512.026233621
gdb_60083,CN(C)CC1(CC1)C#N,2.35722,1.15897,0.99084,4.4653,84.29,-0.222,0.0389,0.2608,1334.3538,0.181516,-383.257988,-383.248058,-383.247113,-383.292945,36.415,-1982.668651274,-1995.1014870911,-2006.95575961,-1841.618433272
gdb_127883,Cc1c(=NC)ncon1,2.57254,1.59935,0.9983,0.624,78.24,-0.2503,-0.0517,0.1986,1149.0625,0.123467,-434.053486,-434.044976,-434.044031,-434.087102,30.465,-1569.747021477,-1578.626901336,-1587.51619383,-1460.718587745
gdb_31909,COc1ncc(o1)C#C,6.46786,0.93459,0.82084,0.8398,77.56,-0.2163,-0.0202,0.1961,1330.4193,0.100261,-436.681927,-436.673735,-436.67279,-436.714984,29.329,-1497.808134699,-1505.111084441,-1512.814384925,-1402.160075374
gdb_34063,N#CC12CC3=CCN1C23,3.99967,1.45775,1.24903,4.5338,77.67,-0.2371,-0.0699,0.1672,975.6507,0.113312,-379.553882,-379.547072,-379.546128,-379.584916,26.978,-1541.863659062,-1550.9230064951,-1559.219930493,-1438.4646085691
gdb_118420,CCC(CCO)C(C)=O,1.61359,1.1195,0.76452,2.4039,82.55,-0.2438,-0.0131,0.2307,1605.1559,0.20257,-425.449664,-425.438114,-425.43717,-425.487531,40.341,-2126.8037035201,-2139.9970802451,-2153.037972283,-1974.31274143
gdb_128214,CNC1=CC=NOC1=N,3.26311,1.41264,0.99191,4.3977,81.09,-0.2028,-0.0456,0.1572,1142.6508,0.12491,-434.04697,-434.038483,-434.037539,-434.081055,30.683,-1565.658172833,-1574.552485399,-1583.442405402,-1456.924040822
gdb_123378,C#CCNc1nc[nH]n1,3.90334,1.00465,0.94946,1.8513,71.99,-0.2123,0.0161,0.2284,1248.7087,0.114371,-412.969908,-412.961765,-412.96082,-413.00365,29.68,-1505.372755694,-1513.594378612,-1521.890675101,-1403.056785735
gdb_28667,c1cc(ncc1C#N)O,5.78625,1.02109,0.86792,3.8646,76.28,-0.2567,-0.0511,0.2056,1211.0242,0.09221,-415.69681,-415.689886,-415.688942,-415.728338,26.171,-1495.2190325651,-1502.429110975,-1509.540042963,-1405.2449096181
gdb_36265,C#CCC1C2C3CC3N12,4.55681,0.98837,0.91864,1.6973,81.39,-0.2207,0.0459,0.2666,1293.4641,0.146833,-364.670282,-364.662228,-364.661284,-364.70332,31.583,-1763.167258092,-1774.1122700701,-1784.188182083,-1641.2773998961
gdb_94414,CN1CCC11CCC1=O,2.36894,1.50499,1.34923,1.939,80.11,-0.2037,-0.024,0.1797,1092.1484,0.170088,-403.132832,-403.12396,-403.123016,-403.16644,33.244,-1916.403073365,-1928.6112609601,-1939.873164983,-1781.2439098551
gdb_106367,CC1CC2(CO)CC1C2,2.88031,1.2331,1.07209,1.3387,85.47,-0.2615,0.0745,0.336,1251.9628,0.207088,-388.283705,-388.274831,-388.273887,-388.316919,35.149,-2159.338790152,-2174.2120084701,-2187.252900508,-2004.184052357
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_74094,CC1=CC(=O)C2NC12C,2.57986,1.558,1.12243,4.6231,79.49,-0.2276,-0.0485,0.1791,1116.4137,0.147157,-401.961671,-401.953182,-401.952238,-401.994425,32.307,-1809.3406253301,-1820.0120433841,-1830.087955397,-1687.016530906
gdb_54822,[O-]C(=O)C1C2C[NH+]=CN12,3.20824,1.78464,1.57727,3.0405,62.83,-0.2578,-0.007,0.2508,861.3459,0.11652,-453.961576,-453.955403,-453.954459,-453.992192,24.674,-1524.343607782,-1533.8014234301,-1542.098347428,-1420.170211183
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_41495,C1CC2=CC3CC(O3)C12,3.40387,1.63691,1.3971,2.0207,80.36,-0.2243,0.0078,0.2321,977.019,0.162286,-385.849867,-385.84327,-385.842326,-385.880477,28.047,-1887.7867804381,-1900.5346257731,-1911.203533791,-1757.7399327511
gdb_116227,OCC1COCC11CN1,2.24993,1.45025,0.98781,3.5832,74.49,-0.2397,0.0657,0.3053,1220.1762,0.171931,-440.247471,-440.238716,-440.237772,-440.281523,32.865,-1851.6642248531,-1863.9452034921,-1875.207107515,-1716.527651667
gdb_58284,CC(O)C(C)CC(C)=O,2.57197,0.87524,0.82435,2.6853,82.58,-0.2397,-0.005,0.2347,1571.9453,0.201389,-425.457333,-425.445747,-425.444802,-425.494824,41.203,-2131.6160700411,-2144.786856442,-2157.827120971,-1978.8891645671
gdb_123720,c1c2n(nn1)CC=CC2,3.68989,1.63528,1.14903,5.058,75.17,-0.2448,0.0017,0.2465,1006.2528,0.128354,-396.948074,-396.94141,-396.940466,-396.979444,25.787,-1640.2758955321,-1650.3147845141,-1659.204704517,-1530.0941002581
gdb_93648,OC1CNC(C#N)C1O,1.93736,1.7673,1.45623,4.3982,66.7,-0.2505,0.0093,0.2599,998.2199,0.137457,-455.145877,-455.137483,-455.136539,-455.178996,31.681,-1639.651524077,-1649.492747724,-1658.9756637321,-1523.677820733
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_54885,NC(=[NH2+])[C-]1N=COC1=O,2.89165,1.57632,1.02261,4.9293,70.91,-0.1992,-0.025,0.1743,1068.4957,0.103158,-470.081061,-470.073397,-470.072453,-470.113072,29.283,-1450.717349303,-1458.350368779,-1466.054296772,-1353.796701726
gdb_4135,CC1C2CC1C2=NO,5.02462,1.32461,1.26693,1.4886,73.3,-0.2339,0.0363,0.2702,1015.9136,0.141967,-363.760384,-363.752821,-363.751877,-363.791998,29.049,-1586.8792721951,-1597.2425833301,-1606.726126847,-1472.9669359161
gdb_132263,c1nc(nc(n1)F)C#N,3.77609,1.28263,0.95742,3.0131,60.83,-0.3192,-0.1133,0.2059,1061.0655,0.055706,-471.807821,-471.801359,-471.800415,-471.839232,22.867,-1171.111261574,-1175.944335892,-1181.276279865,-1100.591172645
gdb_37241,C1C2C1C1C2CC11CO1,3.42129,1.51723,1.35934,1.7642,78.14,-0.2369,0.0665,0.3035,1005.6522,0.160142,-385.810004,-385.802919,-385.801975,-385.841282,29.354,-1862.7723891711,-1875.2140101141,-1885.882918132,-1733.1447174961
gdb_6607,OCC12CC(O)(C1)C2,5.02729,1.31825,1.27034,2.3616,68.72,-0.2558,0.0728,0.3286,1004.4654,0.15337,-384.885743,-384.87782,-384.876875,-384.917786,30.474,-1677.471491507,-1688.4974521461,-1698.573364159,-1557.1949589501
gdb_26468,CC1(O)CN2C=CC=C12,3.47118,1.32426,1.19064,1.3097,79.8,-0.2058,0.0385,0.2443,1096.2783,0.148332,-401.952844,-401.944733,-401.943788,-401.98544,31.517,-1803.8016033871,-1814.710219843,-1824.785504347,-1681.378362541
gdb_117722,CCOC(C)(C)CCO,2.02456,0.93788,0.76879,2.0559,85.87,-0.2458,0.0773,0.3231,1657.7638,0.225078,-426.624916,-426.612907,-426.611962,-426.66295,43.098,-2236.4332908741,-2251.1157464561,-2265.342002995,-2070.6761610151
gdb_6867,CC1(CCOCC1)O,3.28322,1.74685,1.53584,1.9773,70.58,-0.2398,0.0625,0.3023,932.7515,0.177734,-386.155699,-386.147691,-386.146747,-386.187271,31.806,-1846.5286911971,-1859.278419059,-1870.540950591,-1712.585640129
gdb_51791,N=COC1OCC2OC12,4.33216,1.05836,0.93808,4.9467,67.67,-0.2669,0.0198,0.2867,1232.3347,0.124101,-474.992791,-474.98485,-474.983905,-475.026476,28.338,-1555.8596197981,-1565.096552278,-1573.985844772,-1446.978650681
gdb_121041,CCCC1COC(=O)O1,3.94298,0.83634,0.72492,5.2443,72.33,-0.2887,0.0431,0.3318,1571.8708,0.159494,-460.226238,-460.217268,-460.216324,-460.261056,31.924,-1850.6112647511,-1861.868776211,-1872.5376842291,-1722.692927592
gdb_94545,CC1OCC1C(C)(C)O,2.33707,1.43821,1.14635,2.1229,81.15,-0.2491,0.072,0.3211,1205.1899,0.203641,-425.413925,-425.403813,-425.402869,-425.448028,38.981,-2104.3771593691,-2118.4728940361,-2131.513786074,-1949.5242534031
gdb_53605,CC#CCC1COC1=N,3.64348,0.8265,0.70165,2.2005,81.66,-0.2435,0.0257,0.2692,1605.466,0.146371,-401.923113,-401.913449,-401.912505,-401.959811,33.246,-1785.1451333081,-1795.0792282871,-1805.1551403,-1665.2959343801
gdb_89853,CC1OC2(CC2)CC=C1,2.70052,1.47773,1.11862,1.0094,84.5,-0.2401,0.0238,0.2639,1172.3372,0.182681,-387.090212,-387.08179,-387.080845,-387.122895,33.619,-2038.2628111291,-2051.642558027,-2063.496830546,-1896.145827827
gdb_48572,O=CC12CC(C1)(N2)C#N,5.69549,0.94128,0.92688,1.9687,72.77,-0.275,-0.0601,0.2149,1226.2158,0.112564,-416.75164,-416.743801,-416.742857,-416.784574,28.666,-1529.2827311211,-1537.6957442841,-1545.992668282,-1426.8199240561
gdb_95615,OC1CCOC(=N)C1=O,2.35617,1.7314,1.04184,3.9191,67.72,-0.2685,-0.0729,0.1956,1089.7724,0.124655,-475.043366,-475.035348,-475.034404,-475.076357,29.964,-1587.5958874731,-1596.78450176,-1605.674421763,-1478.27942711
gdb_2322,CC1CN1CC=O,6.54487,1.38143,1.26001,3.0117,61.99,-0.2392,-0.0224,0.2168,953.4127,0.134679,-325.75097,-325.743159,-325.742215,-325.783639,27.126,-1484.819953417,-1494.138462067,-1503.029637088,-1380.696757538
gdb_70868,CC12CC3(O)C1C3(O)C2,2.91184,1.55174,1.2085,2.4062,75.27,-0.219,0.0626,0.2816,1069.5443,0.157782,-422.974197,-422.965765,-422.964821,-423.006242,34.101,-1829.1291216451,-1840.724860456,-1851.393768474,-1699.726725701
gdb_82529,CC1C2CC3(CN3)C12O,2.28697,1.57602,1.35587,1.0554,79.21,-0.23,0.0771,0.3071,1079.6874,0.170385,-403.086761,-403.077951,-403.077007,-403.11968,34.318,-1887.4931062261,-1899.7401993791,-1911.002103402,-1751.9015890151
gdb_69321,CC12CC1C(C)(C)CO2,2.75905,1.34762,1.26785,1.2661,84.81,-0.2237,0.0835,0.3072,1172.2534,0.204802,-388.296149,-388.286808,-388.285864,-388.329242,37.125,-2167.1475121481,-2181.7276837631,-2194.768575801,-2011.9168457641
gdb_132712,C#Cc1ccc(cc1)F,5.68613,0.96817,0.82731,0.5638,82.36,-0.2307,-0.0287,0.202,1266.783,0.100952,-407.554118,-407.546826,-407.545882,-407.58587,28.363,-1606.3270311231,-1614.1959939831,-1621.899921976,-1510.511426895
gdb_6788,C(CNC(=O)N)CO,6.98445,0.69005,0.65422,2.5595,66.11,-0.2434,0.0596,0.303,1663.4015,0.153426,-418.292213,-418.282464,-418.28152,-418.328205,33.692,-1634.984112135,-1644.862986322,-1654.939525844,-1516.569398781
gdb_105642,CNC1(CCC1N)C#N,1.99979,1.37641,1.23103,3.7481,80.29,-0.2398,0.0287,0.2685,1185.3466,0.171498,-399.312756,-399.303052,-399.302108,-399.347061,35.937,-1868.431892842,-1880.11736544,-1891.379269463,-1733.349912939
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_63945,CC1(C)CC2CCC1O2,2.62754,1.59225,1.4393,1.3972,83.24,-0.2484,0.0759,0.3243,1068.1395,0.208247,-388.317694,-388.309521,-388.308577,-388.349751,33.841,-2180.6671935531,-2195.9802956801,-2209.021187718,-2024.7864278451
gdb_99027,CC(C)(C)CC(=O)NC,2.99433,0.9151,0.85131,3.2986,87.17,-0.2395,0.0331,0.2726,1538.0239,0.21472,-405.598568,-405.587024,-405.58608,-405.635993,41.765,-2207.971365161,-2222.057059684,-2235.690947727,-2048.46547996
gdb_58163,CC(C)C(C)C(=O)C#C,2.64125,1.03485,0.89754,2.6066,85.98,-0.2596,-0.0568,0.2028,1413.5322,0.178494,-387.08054,-387.069659,-387.068715,-387.116782,39.346,-2032.193544081,-2044.0302463481,-2055.885146376,-1892.3098653101
gdb_33554,C#CC1(CNC=N1)C#C,2.20561,1.66373,1.22595,3.2574,77.9,-0.2347,0.0132,0.2479,1049.7832,0.111441,-379.595865,-379.587413,-379.586469,-379.628854,31.892,-1568.208369409,-1576.2373470641,-1584.534271062,-1466.036099011
gdb_44854,O=C1CC2CC1N1CC21,3.22219,1.66175,1.48684,3.8754,74.3,-0.2332,-0.0141,0.2191,935.7635,0.150802,-401.946091,-401.939598,-401.938654,-401.976737,27.443,-1799.5640351101,-1811.4879611281,-1821.563873141,-1675.9171517141
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_132581,Cc1cc(c(cn1)F)F,3.10699,1.31795,0.93072,1.4529,67.83,-0.2555,-0.0279,0.2276,1152.7377,0.099761,-485.99446,-485.986764,-485.985819,-486.027666,28.024,-1500.4631252781,-1508.0773194841,-1515.7806199681,-1405.0830122961
gdb_23204,OCC12CN1CC2=NO,2.14619,1.57139,1.00092,1.5571,73.34,-0.2382,-0.0052,0.233,1168.6392,0.135135,-455.044107,-455.035459,-455.034515,-455.077658,32.222,-1575.7899331471,-1585.4717695081,-1594.9546855161,-1460.087313691
gdb_109000,CCC1=CC2CC1C2O,3.49552,1.07327,1.02185,1.187,84.85,-0.2151,0.0228,0.2379,1290.6523,0.182985,-387.062603,-387.053986,-387.053042,-387.095802,33.813,-2020.9379151481,-2034.1952977911,-2046.050197819,-1879.1447264901
gdb_41625,C1OC2C1N=C1OCC21,3.52038,1.67294,1.41118,2.7825,68.58,-0.2523,0.0082,0.2605,918.7094,0.126878,-437.83362,-437.827223,-437.826279,-437.864415,25.446,-1592.654237522,-1602.8606714071,-1611.75059141,-1482.2157910671
gdb_67356,OC12C3CC1C3CC2=O,2.86701,1.94024,1.35118,2.4847,72.48,-0.2482,-0.0226,0.2256,936.8231,0.137197,-421.811564,-421.804659,-421.803715,-421.842573,28.355,-1727.418070362,-1738.1949099281,-1747.677825936,-1610.7365368661
gdb_72004,CC12CN3CC1(C=O)C23,2.66142,1.6296,1.17459,3.2244,77.95,-0.2342,-0.0252,0.209,1065.1952,0.147293,-401.88531,-401.877371,-401.876427,-401.917655,30.5,-1761.423410581,-1772.439958585,-1782.515870598,-1638.8426649761
gdb_100674,CCC(C)(C)C(O)CO,2.75794,0.93707,0.85628,2.4308,84.48,-0.2531,0.0606,0.3138,1516.4595,0.226363,-426.628056,-426.616629,-426.615685,-426.663918,43.14,-2238.4036691341,-2253.4513349541,-2267.678219002,-2071.2835897271
gdb_69039,CC12CC1(OC2=O)C=O,2.91566,1.39955,1.16478,1.9125,67.36,-0.2759,-0.0597,0.2163,1054.4501,0.110189,-457.774952,-457.766605,-457.765661,-457.808118,30.022,-1568.1104780051,-1576.2047165961,-1584.5016405941,-1465.897419522
gdb_91169,OC1CC2C=CC1C2O,2.37382,1.80878,1.49614,1.8519,74.49,-0.2323,0.024,0.2564,968.5181,0.161182,-423.026073,-423.018382,-423.017438,-423.05765,31.446,-1861.6817785291,-1873.742501509,-1884.411409527,-1731.9857083731
gdb_125721,Cc1nc(on1)C(=O)N,4.37247,1.10991,0.89011,4.555,65.54,-0.2752,-0.0628,0.2124,1233.0349,0.100905,-470.047571,-470.039242,-470.038298,-470.081041,29.408,-1429.702072893,-1436.9177988841,-1444.621726877,-1333.696960947
gdb_14228,CC1C2C3C1CC23O,4.70099,1.70016,1.50174,1.1704,71.21,-0.2393,0.0811,0.3204,892.0951,0.153985,-347.751079,-347.743971,-347.743027,-347.781747,28.826,-1729.6444722941,-1741.1824802771,-1751.259019799,-1608.7611385341
gdb_93219,CC1CC(C)C(=O)CN1,2.58552,1.28875,0.93039,2.4941,82.65,-0.2107,-0.0142,0.1966,1317.9888,0.19476,-404.382644,-404.373265,-404.372321,-404.416603,35.746,-2072.8197317591,-2086.4868777791,-2098.934773812,-1924.5098621361
gdb_39575,C1C=CC2CC1N=CO2,2.53121,2.07571,1.63924,2.0558,75.35,-0.2439,0.0036,0.2475,894.6687,0.152192,-401.979997,-401.973473,-401.972529,-402.010566,27.161,-1820.8403552641,-1832.7448285031,-1842.820740516,-1697.1451536751
gdb_17252,C1CC11CC2CC1C2,4.0716,1.82446,1.79992,0.2069,78.41,-0.2572,0.1009,0.3581,857.0914,0.180118,-311.847382,-311.84089,-311.839946,-311.87759,27.563,-1926.40870437,-1940.1109908941,-1951.373522426,-1792.12177837
gdb_13412,COCC1CCCO1,5.04969,1.0976,1.00197,1.2517,71.79,-0.244,0.0838,0.3278,1234.9048,0.177496,-386.136409,-386.127808,-386.126863,-386.170437,30.572,-1834.4240425871,-1846.801657612,-1858.063561635,-1702.0221536231
gdb_2193,CC1OC(=O)C1N,3.84767,2.6213,1.80235,3.1797,53.3,-0.246,0.0039,0.2499,707.1464,0.113596,-361.735863,-361.728698,-361.727754,-361.767029,25.429,-1339.006942105,-1346.953088572,-1354.658271583,-1247.055538299
gdb_84289,CC1(C)C(O)C=CC1=O,2.25631,1.6846,1.23981,3.8505,77.24,-0.2374,-0.0487,0.1887,1073.2131,0.15782,-423.061742,-423.052506,-423.051562,-423.095384,34.824,-1884.0643970501,-1895.155618625,-1905.824526643,-1755.6641329791
gdb_48430,C#CCOC1(CC1)C=O,3.21158,1.03174,0.92877,2.2759,74.77,-0.2499,-0.0307,0.2192,1286.8221,0.132051,-421.7698,-421.760442,-421.759498,-421.804823,33.815,-1701.210784486,-1710.448344475,-1719.931260483,-1587.048072116
gdb_48901,O=CC12CN3C1C(=O)C23,3.04384,1.49105,1.1463,1.2168,67.64,-0.2508,-0.0542,0.1966,1016.0456,0.099698,-436.595699,-436.588507,-436.587563,-436.627831,26.708,-1443.6992886471,-1451.6297473891,-1459.333675382,-1347.4707834971
gdb_39844,C1NC11C2NC2C2NC12,2.85478,1.76158,1.37697,2.2348,75.35,-0.224,0.0597,0.2838,969.8206,0.150655,-398.03956,-398.032675,-398.031731,-398.070625,28.569,-1697.341563992,-1709.018878973,-1719.094790986,-1573.597416701
gdb_83267,CN1C2CCC(O)C12C,1.85638,1.76381,1.50501,2.4365,81.82,-0.2123,0.0651,0.2774,1084.6614,0.194038,-404.330734,-404.321324,-404.32038,-404.364246,36.152,-2040.245739569,-2053.8934328101,-2066.341328843,-1891.655373423
gdb_113864,OCC1CN1C1COC1,3.07846,1.03592,0.93829,3.634,76.03,-0.2269,0.0566,0.2835,1323.6041,0.170398,-440.212224,-440.202979,-440.202035,-440.247247,33.215,-1829.54641513,-1841.519914359,-1852.781818382,-1695.0191531831
gdb_115790,CC12CC1C(CO)OC2,3.94325,1.058,0.94643,2.8136,78.47,-0.246,0.0861,0.3321,1307.4924,0.182955,-424.221977,-424.21311,-424.212166,-424.255281,34.209,-1984.2706817511,-1997.3705596351,-2009.2254596631,-1842.2873578661
gdb_22565,CC1C(O)C(=NO)C1O,2.16498,1.53173,1.06324,1.1585,70.96,-0.2597,-0.0154,0.2443,1153.2052,0.145132,-476.158515,-476.148788,-476.147844,-476.192879,35.785,-1659.5103014001,-1669.403608294,-1679.479520307,-1537.684449122
gdb_10600,CC1CC1(CO)CO,2.95984,1.51787,1.20857,2.4837,71.27,-0.2513,0.0633,0.3146,1075.7553,0.17637,-386.122242,-386.113119,-386.112175,-386.15556,34.056,-1825.5341225841,-1837.584177911,-1848.846709443,-1692.68670223
gdb_65979,CC1(CNC1=O)C1CC1,2.22525,1.50613,1.37746,3.3849,78.76,-0.2439,0.0367,0.2806,1091.1217,0.170804,-403.162318,-403.15322,-403.152276,-403.196112,34.123,-1934.9058037391,-1946.9721743,-1958.234078323,-1799.8633569031
gdb_91297,CC1CC2CC(C#N)N12,2.58705,1.60453,1.17412,3.7501,79.04,-0.2262,0.0092,0.2355,1082.876,0.160273,-382.036151,-382.027928,-382.026984,-382.069472,31.441,-1843.8065571551,-1855.5334453471,-1866.202353365,-1715.1006962011
gdb_38365,C1C2CN1CCN=CO2,2.32467,2.10153,1.39751,1.3152,75.77,-0.211,0.0077,0.2187,965.0622,0.162053,-419.165057,-419.157733,-419.156789,-419.19678,29.222,-1788.020379546,-1800.3107708201,-1810.979678838,-1658.055735538
gdb_36148,N#CCC12CC1OCO2,4.06619,1.1041,1.00556,3.658,68.08,-0.2479,0.0287,0.2766,1167.7851,0.124376,-437.870572,-437.862713,-437.861768,-437.903557,29.079,-1615.84195009,-1625.130965817,-1634.020258311,-1506.777748345
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_12418,CC1OCCOC1C,2.80686,2.10261,1.47819,0.2107,70.86,-0.2311,0.0867,0.3178,933.1729,0.17778,-386.146049,-386.138024,-386.13708,-386.177848,31.112,-1840.4732293471,-1853.212289556,-1864.474821088,-1706.672622822
gdb_11199,C1C(=O)NC(=N1)C=O,6.57421,1.31737,1.10494,2.0775,57.91,-0.2627,-0.0942,0.1685,968.427,0.083617,-414.706037,-414.6991,-414.698156,-414.737642,24.385,-1268.181256293,-1274.4933693241,-1281.011932816,-1187.126546272
gdb_116872,CCCC#CC(O)C#N,4.10711,0.54783,0.50637,4.3867,82.87,-0.2762,-0.0085,0.2677,2167.5664,0.145166,-401.928167,-401.917545,-401.916601,-401.967171,36.102,-1788.316563794,-1797.6495051511,-1807.725417164,-1669.9144006201
gdb_64749,NC1(CC#N)COC1=N,2.71862,1.2826,1.11074,4.4891,69.8,-0.2624,0.0026,0.265,1121.4757,0.124561,-434.06774,-434.058989,-434.058045,-434.101553,31.658,-1578.691534763,-1587.420184953,-1596.310104956,-1469.786720304
gdb_111025,CNC1C2CC1(O2)C#N,2.60392,1.27666,1.00925,5.3726,74.94,-0.2389,-0.0063,0.2326,1211.1081,0.135496,-417.929354,-417.920909,-417.919965,-417.96288,31.263,-1640.457245633,-1650.2670938301,-1659.750009838,-1524.994962124
gdb_127315,CN1C=CC(OC=N)=N1,4.54023,0.96265,0.80118,4.8578,76.3,-0.2279,0.0052,0.2331,1381.7483,0.125033,-434.082309,-434.073718,-434.072774,-434.116998,29.854,-1587.8337133841,-1596.662765014,-1605.552685017,-1479.478596809
gdb_113672,CCC1OC1C(=O)CO,2.72033,0.94288,0.85462,2.9238,73.16,-0.2678,-0.0398,0.228,1446.3173,0.156247,-460.156128,-460.146274,-460.14533,-460.191798,35.015,-1806.6166087611,-1817.319402265,-1827.988310283,-1679.23290927
gdb_55270,NC1=[NH+]C(CC1)C([O-])=O,3.38657,1.1465,0.90212,6.6279,70.69,-0.2372,0.0116,0.2489,1247.7107,0.137788,-455.213034,-455.204687,-455.203743,-455.246628,31.159,-1681.79314599,-1691.66386256,-1701.146778568,-1566.117509421
gdb_12763,CC12CC1OC2C=O,3.15549,1.82745,1.43636,2.8493,65.0,-0.2482,-0.0368,0.2114,902.9306,0.128271,-383.702307,-383.694491,-383.693547,-383.734831,28.342,-1562.7063704971,-1572.0223691111,-1580.912916623,-1456.102631541
gdb_71668,CC12CC3C4C1N4CC23,2.76025,2.02326,1.76075,1.6779,80.19,-0.2344,0.0927,0.3271,897.6793,0.174491,-365.992028,-365.985452,-365.984508,-366.022446,28.422,-1964.7231488921,-1978.3727246601,-1989.634628683,-1827.8182553441
gdb_3261,C1CC=CCC=C1,3.36984,3.2805,1.77597,0.0455,70.9,-0.2308,0.0243,0.255,736.4051,0.150639,-272.591906,-272.585348,-272.584404,-272.622713,24.94,-1670.285885948,-1681.2804711371,-1690.764642163,-1558.872918016
gdb_83041,OC1C2CC=CC(=O)C12,2.30816,1.74248,1.38487,3.7963,74.68,-0.2372,-0.0552,0.182,991.0513,0.137073,-421.841658,-421.833995,-421.833051,-421.873697,29.897,-1746.3023262081,-1756.6035139521,-1766.08642996,-1630.2671269821
gdb_11986,CC1(C)C2OC2C1O,2.70827,2.12161,1.80655,1.8629,66.6,-0.2472,0.0764,0.3236,848.0408,0.152162,-384.904654,-384.896608,-384.895664,-384.9364,31.072,-1689.3383142061,-1700.2870912381,-1710.36363076,-1568.875411476
gdb_85646,CC1CC(C#N)C(=N)O1,1.99678,1.73031,1.20886,4.8632,73.47,-0.2759,-0.002,0.2739,1081.464,0.137061,-418.048105,-418.039762,-418.038817,-418.08139,30.841,-1714.9745668921,-1724.8484210071,-1734.330709506,-1599.3610537141
gdb_48936,O=CC12CC3C=CC1N23,4.15381,1.3699,1.23392,3.0529,74.74,-0.2285,-0.0402,0.1883,1005.9938,0.1254,-400.716094,-400.709222,-400.708278,-400.747432,27.062,-1655.5814675511,-1665.4904621701,-1674.380382173,-1545.7397821551
gdb_108404,OCC12OCC1C2C#N,2.54074,1.37348,1.08398,3.6671,69.55,-0.259,0.025,0.284,1125.5347,0.123694,-437.844787,-437.836348,-437.835403,-437.878325,30.668,-1599.6616305251,-1608.586691032,-1617.475983526,-1490.9444412571
gdb_31590,C(c1[nH]c(c(n1)N)N)O,3.31869,1.08988,0.85108,1.4802,73.64,-0.1868,0.0305,0.2173,1324.328,0.137931,-451.351428,-451.342177,-451.341233,-451.385658,33.758,-1607.761516697,-1617.064337622,-1626.54725363,-1492.124785686
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_12631,CN1C=CC(O)C1=O,3.40568,2.0121,1.34727,4.1438,63.86,-0.2191,-0.0217,0.1973,887.8831,0.118615,-399.830336,-399.822426,-399.821482,-399.862721,28.276,-1494.441548914,-1502.809381429,-1511.106932936,-1394.127960174
gdb_3526,CC1C2C3CC2C13,6.93292,2.25697,2.18758,0.1012,68.37,-0.2835,0.0974,0.3808,681.8445,0.149575,-272.509064,-272.503219,-272.502275,-272.538263,23.657,-1618.30178537,-1629.743784476,-1639.227955502,-1505.879782966
gdb_83997,CC12CCCOC1C2O,2.15376,1.66766,1.40708,1.887,77.72,-0.2296,0.0812,0.3108,1071.4276,0.183577,-424.215983,-424.207488,-424.206543,-424.248435,33.833,-1980.5093928051,-1993.8427040371,-2005.6969765561,-1837.991431252
gdb_25776,CC(=O)c1nc(co1)O,4.25128,1.09822,0.87748,2.7918,69.01,-0.2374,-0.0687,0.1688,1235.133,0.099935,-473.87232,-473.864178,-473.863233,-473.905614,29.225,-1480.6056029731,-1487.939300656,-1495.64260114,-1384.8502396091
gdb_20394,c1c2c(on1)CCO2,4.94789,2.09081,1.49942,3.3643,59.45,-0.2181,-0.0138,0.2043,774.5867,0.09787,-398.571223,-398.565302,-398.564358,-398.601674,21.969,-1332.188429311,-1340.027271739,-1347.1388312361,-1244.032199937
gdb_69307,CC12OC1C(C)(C)C2=O,2.4544,1.49663,1.27097,2.705,76.07,-0.234,-0.0234,0.2106,1109.1078,0.15569,-423.018825,-423.009255,-423.008311,-423.052667,35.308,-1857.1335932971,-1868.0152268661,-1878.684134884,-1728.858831026
gdb_75997,CN1C(C#N)C(O)C1=O,2.13726,1.62715,1.05865,3.2099,67.72,-0.2664,-0.009,0.2574,1109.4772,0.111609,-453.966435,-453.957358,-453.956414,-454.000796,31.322,-1527.392674013,-1535.028203525,-1543.325127523,-1425.569298619
gdb_128376,CNc1c(=O)ccon1,2.68926,1.57802,1.00068,0.6076,73.12,-0.2279,-0.052,0.1758,1122.17,0.112976,-453.946994,-453.938805,-453.937861,-453.980339,29.463,-1515.193271544,-1523.386029048,-1531.682953046,-1412.732347006
gdb_94937,CC1(O)C2OCC(O)C12,2.52762,1.47572,1.26825,1.4234,70.73,-0.2334,0.0674,0.3008,1073.2081,0.158205,-460.135437,-460.126607,-460.125663,-460.168512,34.079,-1793.6328200421,-1804.978182762,-1815.64709078,-1664.620734696
gdb_15301,N=COC1CC1C#C,2.97428,1.68192,1.17607,3.226,69.61,-0.2473,0.0174,0.2647,1001.7394,0.117005,-362.603821,-362.595709,-362.594765,-362.636777,29.256,-1488.977200542,-1497.218903748,-1505.516455255,-1389.277943113
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_113539,CC1OCC11CC1CO,2.32288,1.1801,1.12683,2.921,79.07,-0.2351,0.0666,0.3017,1255.254,0.181042,-424.187147,-424.17754,-424.176596,-424.22183,35.463,-1962.4145432811,-1975.0500645051,-1986.904964533,-1821.296554307
gdb_35598,N#CC1CN=C(O1)C#N,3.99902,1.05976,0.91306,4.038,66.56,-0.3052,-0.0793,0.2259,1188.1387,0.078409,-431.686754,-431.679182,-431.678238,-431.71985,26.247,-1340.304630717,-1346.2189030421,-1352.7368390251,-1257.691815849
gdb_57435,CC(C)(O)C1CC1C#C,2.44714,1.30923,1.09859,1.5705,84.8,-0.2507,0.0377,0.2884,1219.1496,0.179554,-387.049177,-387.039197,-387.038253,-387.083208,38.94,-2012.512979314,-2024.91506719,-2036.769967218,-1871.241878144
gdb_44469,O=C1CC2N3CC2(C3)O1,4.26118,1.40605,1.27585,2.4356,68.77,-0.2532,-0.0056,0.2476,978.2337,0.126268,-437.816492,-437.810122,-437.809178,-437.847172,26.312,-1581.90626337,-1592.129639998,-1601.019560001,-1471.39565338
gdb_37532,C1C2C3C1C21C=CCC31,3.86155,1.65508,1.41741,0.2152,85.26,-0.2283,0.0144,0.2427,958.701,0.161705,-348.661706,-348.655378,-348.654434,-348.691951,27.526,-1906.389912252,-1919.3071850171,-1929.976093035,-1776.3700474521
gdb_49836,O=CC1CC(=O)C1C#C,2.07082,1.5056,0.97284,1.4614,72.91,-0.256,-0.0436,0.2124,1171.4924,0.108916,-420.600913,-420.592072,-420.591128,-420.635625,31.479,-1595.575291917,-1603.3601685711,-1611.657092569,-1494.5883860201
gdb_126186,CCc1c(c(n[nH]1)N)C,2.87074,1.21067,0.92361,2.0713,83.07,-0.1935,0.0384,0.2318,1320.626,0.171627,-399.366725,-399.356714,-399.35577,-399.402128,36.131,-1902.297926063,-1913.7907533981,-1925.052657421,-1767.9049510421
gdb_10507,COC1(CC1)CC=O,2.96032,1.57251,1.20546,2.8337,68.43,-0.2444,-0.0193,0.2251,1040.1442,0.150843,-384.922455,-384.913525,-384.912581,-384.956686,31.641,-1700.5086019151,-1710.902660991,-1720.979200513,-1581.6050590501
gdb_40204,C1OC11CCC2OCC12,3.0649,1.53156,1.24448,0.9753,74.06,-0.2498,0.0709,0.3207,1041.323,0.1607,-423.001143,-422.993737,-422.992793,-423.033058,29.316,-1846.0379791591,-1858.2775422041,-1868.946450222,-1716.5540070451
gdb_97414,CN=COC1CN=CO1,5.53547,0.78305,0.73574,2.9492,73.92,-0.2611,0.0096,0.2707,1548.5883,0.135631,-455.153268,-455.144595,-455.143651,-455.187911,30.262,-1644.2894430961,-1653.955591732,-1663.43850774,-1529.272063468
gdb_18335,O=C1NCC2COC12,3.42493,2.30478,1.58756,5.0866,60.48,-0.2318,0.0128,0.2446,791.9777,0.12159,-399.815409,-399.808906,-399.807961,-399.846416,24.269,-1485.074722071,-1494.325459749,-1502.622383747,-1383.896425929
gdb_99345,CNC(=O)NCCC#C,6.13325,0.62705,0.59452,4.06,80.24,-0.2418,0.0561,0.2979,1863.4157,0.157303,-419.212149,-419.201224,-419.20028,-419.249434,37.545,-1817.571033374,-1827.601764739,-1838.270672757,-1691.096594424
gdb_114412,COC1CN2C1CC2=O,2.98812,1.23382,1.22376,4.0553,72.63,-0.2377,-0.0002,0.2375,1125.6224,0.147431,-439.060054,-439.051813,-439.050869,-439.093354,30.531,-1734.400990514,-1745.227403291,-1755.303315304,-1612.163492332
gdb_43434,N=C1OC(=O)C(=C1)C#N,3.4094,1.31215,0.9475,3.4468,70.01,-0.3125,-0.131,0.1815,1102.5143,0.066807,-451.609115,-451.6021,-451.601155,-451.640984,25.291,-1303.856397961,-1309.231640055,-1315.155952524,-1227.211193683
gdb_66622,CC12C3C1C1OC3C21O,2.73637,1.9446,1.47599,2.76,70.6,-0.2357,0.059,0.2947,923.397,0.135401,-421.74206,-421.734724,-421.733779,-421.773397,29.48,-1683.8036848261,-1694.3100680131,-1703.7923565121,-1567.327974282
gdb_129704,NC1=C(O)C(=N)NN=N1,2.43369,1.93452,1.07871,1.0521,72.85,-0.2004,-0.0497,0.1507,1022.1085,0.102979,-466.177184,-466.169592,-466.168648,-466.208919,29.595,-1350.160287071,-1357.8378596861,-1365.5417876791,-1252.706256844
gdb_61638,CC(OC1CC1C)C=O,3.51534,0.83268,0.74594,2.7016,80.11,-0.2494,-0.0277,0.2218,1578.6194,0.178652,-424.214707,-424.204297,-424.203352,-424.251226,37.002,-1979.708691321,-1991.840322818,-2003.694595337,-1839.7428088711
gdb_32572,CCn1c(ccc1N)C,1.87729,1.86864,1.01603,1.5799,87.03,-0.1746,0.0534,0.2281,1229.6262,0.182936,-383.31266,-383.30276,-383.301816,-383.347348,36.552,-2016.975823322,-2029.427484409,-2041.282384437,-1875.756805399
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_51785,N=COC1CCC2CC12,4.082,0.96702,0.86241,3.5818,81.64,-0.2513,0.0298,0.2812,1380.0817,0.1726,-403.148245,-403.139891,-403.138946,-403.182421,31.551,-1926.074869582,-1938.608106839,-1949.869383353,-1791.272131184
gdb_45058,O=C1NC2CC2C11CC1,2.54742,1.84232,1.27402,3.527,76.29,-0.237,0.0274,0.2644,1010.3201,0.149683,-401.97021,-401.962762,-401.961818,-402.001953,29.936,-1814.698924681,-1826.023579604,-1836.099491617,-1691.740418658
gdb_131695,OCC1=NC(=N)C=NO1,2.9292,1.39139,0.94886,2.7616,69.3,-0.2766,-0.0774,0.1993,1147.794,0.100834,-469.973956,-469.966105,-469.965161,-470.007125,28.225,-1383.507997858,-1391.0236731511,-1398.7276011441,-1287.314005703
gdb_73652,NC12CCCC1OC2=O,2.60254,1.58659,1.30944,4.3979,70.5,-0.2507,0.0118,0.2625,1031.5679,0.149401,-439.119041,-439.11096,-439.110015,-439.151823,30.638,-1771.415863897,-1782.342678114,-1792.417962618,-1648.853316053
gdb_12229,OC1CC(C=O)C1O,2.59139,2.07828,1.9495,2.9081,60.67,-0.2609,-0.0455,0.2154,803.8644,0.130266,-420.871488,-420.864017,-420.863073,-420.903054,28.289,-1532.1931178631,-1541.724979573,-1550.615527085,-1424.7322016131
gdb_5748,CC1CN2C=CN=C12,4.76014,1.84428,1.43969,3.6513,71.08,-0.2144,0.0422,0.2566,872.1266,0.133005,-342.791166,-342.784336,-342.783392,-342.8225,25.497,-1594.266935652,-1604.20165814,-1613.092205652,-1486.812294492
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_118724,COCC1(C)C2CCC12,2.58694,1.18806,0.96855,0.8303,86.69,-0.249,0.0839,0.3329,1351.5687,0.205052,-388.250528,-388.240895,-388.239951,-388.28515,36.241,-2138.519924059,-2152.9168630461,-2165.957755084,-1984.248718936
gdb_80947,CC1C2NC1(C)C2C#N,2.448,1.33936,1.2246,2.985,81.11,-0.2559,0.0184,0.2743,1142.1337,0.159183,-382.027604,-382.018885,-382.01794,-382.060637,33.186,-1838.443237732,-1849.8588814601,-1860.527161969,-1709.556654186
gdb_39740,C1OC11C2C3CC=C1C23,3.85035,1.55445,1.35498,2.4336,79.39,-0.2239,-0.0425,0.1814,963.2465,0.136177,-384.561647,-384.555008,-384.554064,-384.59234,27.629,-1707.268756372,-1718.213140841,-1727.696056849,-1590.644953704
gdb_68656,CC12CC(CC=O)(C1)O2,4.38114,0.92446,0.88706,3.2462,77.25,-0.2392,-0.0236,0.2157,1364.231,0.156313,-422.980209,-422.971198,-422.970254,-423.014672,33.33,-1832.9017057531,-1844.1341168531,-1854.8030248711,-1705.0166265711
gdb_97230,CC1=CCCOC1=NC,2.32129,1.55945,0.97124,2.5791,87.6,-0.2326,-0.0215,0.2111,1250.6617,0.170997,-403.178536,-403.1693,-403.168356,-403.212955,33.799,-1945.082744701,-1957.06251902,-1968.324423043,-1810.43249099
gdb_101984,CNC(=NC1CC1)C=O,2.4616,1.02324,0.77049,0.71,87.25,-0.2096,-0.0654,0.1442,1499.2895,0.157331,-419.199906,-419.189856,-419.188911,-419.235972,35.215,-1809.888440687,-1820.468242427,-1831.136522936,-1682.649068266
gdb_130767,C1C=Cc2n1c(=O)on2,3.49131,1.73921,1.16939,6.3472,66.17,-0.2459,-0.0594,0.1865,947.4593,0.09175,-452.773113,-452.766794,-452.76585,-452.803993,24.137,-1406.4239990291,-1414.013092875,-1421.124024863,-1315.7872265781
gdb_125531,Cc1[nH]c2nccn2n1,5.36918,1.34402,1.08221,3.593,74.0,-0.2072,0.0099,0.2171,1063.4009,0.115854,-413.026669,-413.019583,-413.018639,-413.058083,27.104,-1540.990794043,-1549.875693974,-1558.172617972,-1437.213983132
gdb_46604,O=C1OCC23CCC12O3,2.96728,1.79114,1.39333,4.5815,64.45,-0.2657,-0.0141,0.2516,920.7302,0.113493,-457.744158,-457.737376,-457.736432,-457.775291,26.464,-1548.7869658591,-1557.8632560351,-1566.160180033,-1445.298181579
gdb_83479,CC1C2CC(=O)C1CO2,2.1142,1.91629,1.47764,2.4176,73.89,-0.2392,-0.0168,0.2224,990.644,0.160801,-423.057935,-423.050323,-423.049379,-423.089792,30.263,-1881.6754702871,-1893.7857664781,-1904.454674496,-1752.155102651
gdb_105137,COC1(CC1C#N)C#N,2.56925,1.25633,1.0141,3.4973,72.15,-0.2984,-0.0179,0.2805,1177.4696,0.110961,-416.801057,-416.792036,-416.791092,-416.835171,31.584,-1560.2923433741,-1567.963640899,-1576.260564897,-1458.569996929
gdb_113115,C1C(CN1CC=O)CO,5.96567,0.63252,0.60847,3.1172,77.47,-0.2267,-0.0234,0.2032,1801.5163,0.168801,-440.254512,-440.244656,-440.243711,-440.290667,34.501,-1856.082515722,-1867.6726069521,-1878.933883466,-1722.265593963
gdb_58829,CC(O)C12CC1N1CC21,3.32049,1.25701,1.09137,2.614,77.99,-0.2196,0.0668,0.2864,1174.3149,0.170103,-403.055138,-403.046534,-403.04559,-403.088252,33.773,-1867.6493891191,-1880.025749126,-1891.287653149,-1732.180236163
gdb_99057,CCC(=O)OC(C)C#C,3.63333,0.81598,0.73619,1.4189,79.41,-0.2655,0.0125,0.2781,1604.0826,0.155151,-423.03616,-423.025536,-423.024591,-423.073284,37.096,-1868.0114618121,-1878.231700895,-1888.899981404,-1741.796184079
gdb_19106,CC1C2C3C4C2C1N34,5.18357,2.02342,1.97148,1.8137,69.73,-0.2249,0.0767,0.3017,752.764,0.144132,-326.637426,-326.631509,-326.630565,-326.667033,24.611,-1646.3978733361,-1657.7946917941,-1667.278235311,-1531.4821501661
gdb_98816,COC(=O)C1COC1=N,3.22544,1.13224,0.94939,2.0906,67.14,-0.2705,-0.0066,0.2639,1242.8781,0.123589,-475.046851,-475.038018,-475.037074,-475.081731,30.44,-1589.7827563381,-1598.45995079,-1607.349870793,-1481.651660476
gdb_119743,OCCC12COC1CN2,3.49864,0.97244,0.86949,1.2716,74.57,-0.2255,0.0527,0.2782,1371.9814,0.171077,-440.226418,-440.217482,-440.216538,-440.260705,33.074,-1838.4532778761,-1850.620677386,-1861.882581409,-1703.464169305
gdb_28762,CC1=CC=C2C3CC3N12,3.11705,1.67859,1.22863,1.8067,83.96,-0.1899,0.0231,0.213,1037.0358,0.149267,-364.788071,-364.780644,-364.7797,-364.819904,29.279,-1837.0809156931,-1848.4193758141,-1858.495287827,-1714.4349091521
gdb_37284,C1CC2C3C4OC4C2C13,4.17786,1.53663,1.47726,1.9689,76.72,-0.2506,0.0883,0.3389,945.0524,0.163227,-385.856222,-385.850174,-385.84923,-385.886249,26.562,-1891.7746001331,-1904.866947909,-1915.535855927,-1761.3619146991
gdb_14760,COCCOCC#N,2.34039,1.94638,1.18786,3.1599,64.96,-0.2642,0.0189,0.2831,1021.389,0.140473,-400.982207,-400.973123,-400.972179,-401.01656,30.885,-1589.3993483391,-1598.807590776,-1608.291134293,-1476.9497355391
gdb_86706,OC1CN(C=O)C1C=O,2.46256,1.40187,1.05722,3.9756,67.5,-0.2515,-0.0526,0.1989,1127.1386,0.122527,-475.026855,-475.017901,-475.016957,-475.062001,30.899,-1577.2350863741,-1585.836352237,-1594.72627224,-1469.270907906
gdb_7986,CC1CC(O)C(=O)C1,3.56737,1.58449,1.1776,2.8228,67.74,-0.25,-0.0269,0.2231,1026.7457,0.153445,-384.978438,-384.970437,-384.969493,-385.01072,30.348,-1735.638438262,-1746.6154531991,-1756.691992721,-1615.511880356
gdb_92692,CC1CN=C(N)C(=O)N1,2.99908,1.3657,0.9739,2.1385,75.8,-0.2274,-0.0262,0.2011,1199.4772,0.149779,-435.327627,-435.319098,-435.318154,-435.360444,32.887,-1741.430346332,-1752.075409008,-1762.151321021,-1618.529571137
gdb_128108,CNc1c(cn[nH]1)C#N,2.23653,1.57155,0.93074,5.7398,76.04,-0.2187,0.0052,0.2239,1188.3774,0.1149,-413.023147,-413.014709,-413.013765,-413.056623,30.089,-1538.780707345,-1546.817215108,-1555.114139106,-1436.297819992
gdb_39483,C1C2OCCCC=CC12,2.38485,1.71885,1.21178,0.9089,84.83,-0.2207,0.016,0.2367,1099.1394,0.185107,-387.070008,-387.06212,-387.061175,-387.102046,31.962,-2025.584619293,-2039.299455997,-2051.153728516,-1883.062892686
gdb_13080,CC1OCC1CC#N,4.29361,1.25608,1.05343,3.4338,68.45,-0.2591,0.0292,0.2883,1103.9012,0.141899,-363.861922,-363.853674,-363.85273,-363.89531,29.188,-1650.595281037,-1660.528748507,-1670.012292024,-1537.796145724
gdb_66008,OC1(CNC1=O)C1CC1,2.25331,1.52732,1.39061,3.4235,71.78,-0.2436,0.0165,0.2601,1049.0151,0.146848,-439.084576,-439.07563,-439.074686,-439.118436,33.107,-1749.7887662121,-1760.172785144,-1770.248697157,-1627.90267307
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_17453,CN1C2C3CC3(C)C12,3.38091,2.12564,1.66608,1.3386,75.04,-0.2317,0.0867,0.3184,858.8835,0.165647,-327.863457,-327.855942,-327.854998,-327.894615,29.679,-1787.891740201,-1800.0629047651,-1810.732440292,-1660.578321718
gdb_120662,COCC1CC11CCO1,4.57342,0.76969,0.7263,2.4309,80.75,-0.2258,0.0799,0.3057,1631.4054,0.180907,-424.174864,-424.165259,-424.164315,-424.210322,34.429,-1954.7068502341,-1967.3436264761,-1979.198526504,-1814.0751807351
gdb_112625,COC1CC(C)(C1)OC,3.89733,0.90569,0.87823,0.4286,83.09,-0.2396,0.0866,0.3262,1466.4675,0.203019,-425.400313,-425.38995,-425.389006,-425.435407,38.338,-2095.8355068611,-2109.7737367691,-2122.814628807,-1941.604462314
gdb_127672,Cn1c(ncn1)CCO,3.23055,1.02815,0.83412,2.0723,73.86,-0.2494,0.0098,0.2592,1365.5835,0.148804,-435.290237,-435.280949,-435.280005,-435.326521,31.825,-1717.967784822,-1728.136568167,-1738.21248018,-1597.24258333
gdb_37411,C1C2C3OC4CC3C4N12,3.6348,1.86775,1.7825,1.056,73.4,-0.2138,0.0827,0.2966,841.126,0.151712,-401.890397,-401.884684,-401.88374,-401.920055,25.486,-1764.6155488641,-1777.028931902,-1787.104843915,-1640.348686576
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_44496,N=C1CN2C3CC2C3O1,4.37389,1.46494,1.26234,2.9971,74.03,-0.2308,0.0202,0.251,990.6805,0.138505,-417.948987,-417.942396,-417.941452,-417.980201,26.86,-1652.77712983,-1663.750379713,-1673.233295721,-1535.864045513
gdb_44153,O=C1OC2C(C3CN3)C12,3.27631,1.35861,1.20478,5.0588,68.49,-0.2475,-0.0089,0.2386,1049.1939,0.12513,-437.841884,-437.834537,-437.833593,-437.874208,27.948,-1597.8399718981,-1607.4502722331,-1616.340192236,-1488.360986704
gdb_90404,CC1CC2C(C)(C)C12C,2.12689,1.4655,1.25899,0.217,93.39,-0.237,0.0833,0.3203,1227.4028,0.227558,-352.340261,-352.329986,-352.329041,-352.374304,40.012,-2331.161422005,-2346.9332332111,-2361.15948975,-2163.4119510711
gdb_13904,CC1C(C)N1C(C)=O,2.68517,1.89802,1.36471,3.4743,73.04,-0.2366,0.0193,0.2559,987.8623,0.163098,-365.077193,-365.067794,-365.06685,-365.111296,33.28,-1785.337151062,-1796.325461161,-1806.994996688,-1659.615722912
gdb_71832,OC12CC3C=CC1(O)C23,2.63398,2.03355,1.39767,1.2733,72.05,-0.2112,0.0112,0.2223,926.6289,0.136227,-421.784456,-421.777238,-421.776293,-421.815375,30.311,-1710.40755639,-1720.987985639,-1730.470274138,-1593.6695470841
gdb_104423,CC1(CO)COCC=C1,3.02658,1.19802,1.07459,2.033,80.5,-0.241,0.0253,0.2663,1217.3846,0.182384,-424.225213,-424.215997,-424.215053,-424.258713,35.203,-1986.3013008751,-1999.182178118,-2011.037078146,-1844.440968754
gdb_819,CC(=NO)C1CC1,4.9656,1.81417,1.48451,0.6127,64.26,-0.2304,0.0138,0.2442,847.5087,0.135269,-325.72807,-325.720165,-325.719221,-325.760836,28.125,-1470.449997317,-1479.709520121,-1488.600695142,-1366.387669811
gdb_89532,CC1CC2(C1)C1CC2C1,4.20179,1.09059,1.00047,0.1877,90.61,-0.2736,0.0899,0.3634,1305.3329,0.207221,-351.099417,-351.091306,-351.090362,-351.131905,33.235,-2180.3722643231,-2195.7248995171,-2208.765791555,-2025.0179786661
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_2923,CCC1=NCCO1,6.08533,1.90748,1.61128,1.2854,61.8,-0.2393,0.0304,0.2697,807.408,0.137971,-325.804686,-325.797492,-325.796548,-325.836614,24.989,-1518.527226861,-1528.232908564,-1537.124083585,-1413.939046813
gdb_8583,OC1CC2CC(C2)C1,3.72818,1.79779,1.55937,1.3839,73.65,-0.2539,0.076,0.3299,898.5089,0.180358,-349.002057,-348.995111,-348.994166,-349.032804,28.672,-1886.792806182,-1900.2095761111,-1911.471480134,-1752.588083861
gdb_113089,CCC1CC(OC)C=C1,4.73838,0.77963,0.71819,0.9857,89.37,-0.2418,0.0193,0.2611,1683.8468,0.205225,-388.297417,-388.287485,-388.286541,-388.332919,36.472,-2167.94319356,-2182.1525073561,-2195.193399394,-2014.2241963571
gdb_56541,CC(C#C)C(C)C(N)=O,1.93058,1.45969,0.96974,2.9588,80.84,-0.2435,0.0248,0.2682,1282.5577,0.168271,-403.15845,-403.147771,-403.146827,-403.194736,38.957,-1932.4785989271,-1943.5528777591,-1954.814781782,-1798.9999045191
gdb_102120,CCN(C=O)C1COC1,2.3894,1.23697,0.97818,4.9264,76.12,-0.2386,0.0175,0.2561,1288.9757,0.170692,-440.280711,-440.271301,-440.270356,-440.315759,33.514,-1872.522624013,-1884.392584257,-1895.653860771,-1738.011049791
gdb_45902,C1C=CNC(=O)OC=N1,2.43895,1.89981,1.29184,3.4048,68.13,-0.2486,-0.0163,0.2323,960.7511,0.11425,-453.973281,-453.965814,-453.964869,-454.005433,28.087,-1531.688600627,-1540.334419629,-1548.630716118,-1428.479057852
gdb_91336,OC1CC2CC(O)(C2)C1,2.69828,1.44103,1.13772,1.3824,77.49,-0.2519,0.0733,0.3253,1132.6838,0.183996,-424.224439,-424.216177,-424.215233,-424.256665,33.811,-1985.8156089091,-1999.2951297381,-2011.150029766,-1843.1558303221
gdb_113859,COC1CC1C1COC1,2.89928,1.03916,0.84017,1.8856,79.2,-0.2409,0.0705,0.3114,1410.9132,0.181705,-424.171091,-424.161694,-424.16075,-424.206417,33.73,-1952.3392587771,-1965.1065568911,-1976.961456919,-1811.6247580901
gdb_133126,c1cc(c(nc1)F)CO,2.58478,1.50638,0.95738,2.6715,70.34,-0.2478,-0.0229,0.2249,1138.6751,0.113307,-461.969326,-461.961563,-461.960619,-462.002233,28.479,-1581.2511439741,-1589.7118478211,-1598.0087718191,-1478.910701164
gdb_109892,CCC1C2OCC2N1C,2.37796,1.45622,1.0655,1.8937,82.82,-0.2124,0.0751,0.2875,1231.0772,0.19371,-404.300518,-404.291348,-404.290404,-404.33449,34.488,-2021.2849276251,-2035.0832230261,-2047.531119059,-1872.983215619
gdb_3256,C1OC11CC2OC12,6.30027,2.3818,2.1442,0.5434,53.41,-0.2559,0.0723,0.3282,621.8216,0.101225,-344.38026,-344.374613,-344.373669,-344.409553,21.628,-1264.8096504361,-1272.82043033,-1279.932617336,-1178.676510078
gdb_54059,C#CCN(C=N)C(=O)N,1.91896,1.5698,0.94085,2.518,74.44,-0.2507,0.003,0.2537,1215.2834,0.123876,-434.07235,-434.063138,-434.062194,-434.106657,33.652,-1581.584351253,-1590.023719794,-1598.913639797,-1472.98952624
gdb_68008,CC12CC(C)(C1)C(=O)C2,2.76286,1.51408,1.17365,2.9825,82.88,-0.2303,-0.0025,0.2278,1132.2771,0.182292,-387.119653,-387.111031,-387.110087,-387.152222,34.259,-2056.7373035981,-2069.9915486961,-2081.846448724,-1914.5487842701
gdb_87673,CC1(C)CC2(CC2O)C1,3.05768,1.08884,0.97301,1.3515,86.44,-0.2313,0.0754,0.3067,1345.1284,0.203234,-388.268218,-388.258038,-388.257094,-388.303361,38.611,-2149.6205582691,-2163.6742498331,-2176.715141871,-1995.6762853351
gdb_21997,Cc1coccc1=NO,2.49707,1.55741,0.96484,0.8485,78.84,-0.1957,-0.0157,0.18,1159.0191,0.124715,-437.875456,-437.867363,-437.866419,-437.90793,30.75,-1618.9067040461,-1628.0488826671,-1636.93880267,-1509.5218452021
gdb_118174,CC(=O)CC(O)CCO,4.11758,0.64262,0.60886,2.9666,76.24,-0.2396,-0.0099,0.2296,1859.2892,0.17868,-461.376285,-461.365033,-461.364089,-461.414125,39.09,-1944.4244877601,-1956.0271291701,-1967.882029198,-1805.0315210271
gdb_35875,N#CC1OCCC11CO1,2.21012,1.7429,1.19476,3.1115,67.83,-0.2791,0.009,0.2881,1041.2797,0.124567,-437.872872,-437.864975,-437.864031,-437.906168,28.995,-1617.28522079,-1626.550391175,-1635.440311178,-1508.416174344
gdb_33732,C#CC12CC(O1)C1NC21,3.36961,1.56922,1.32316,3.2227,74.93,-0.2336,0.0164,0.25,971.3207,0.124694,-400.637391,-400.630506,-400.629562,-400.668415,28.477,-1606.194626724,-1616.0954637261,-1624.985383729,-1496.155903502
gdb_128052,CNC(=[NH2+])C1=CN=N[N-]1,4.30932,1.07614,0.8659,11.0498,79.52,-0.2256,-0.0414,0.1842,1281.0586,0.125391,-430.244714,-430.235725,-430.234781,-430.279118,31.276,-1528.86920269,-1537.4478782291,-1546.337798232,-1419.975055884
gdb_96308,OC1CCOCC(=O)C1,2.13424,1.53854,0.98456,1.1742,71.81,-0.2368,-0.0242,0.2125,1196.4843,0.159486,-460.178474,-460.169897,-460.168953,-460.21193,32.58,-1820.6389248751,-1832.143047372,-1842.81195539,-1691.865920458
gdb_68354,OC12CC(C1)C=CC=C2,2.82447,1.73686,1.29268,1.0894,81.74,-0.2111,-0.0316,0.1796,1009.7319,0.161468,-385.888482,-385.881105,-385.880161,-385.91962,30.938,-1912.0180404731,-1924.2764287881,-1934.945336806,-1782.3025175381
gdb_38588,C1C2OC11C3NC3CC21,3.45941,1.68375,1.49328,2.3068,74.74,-0.2311,0.0558,0.2869,922.0249,0.149851,-401.820957,-401.814609,-401.813664,-401.85125,27.513,-1721.0413239041,-1733.056238727,-1743.131523231,-1597.172929831
gdb_51825,O=COC1COC=NC1,4.7049,0.89406,0.78713,2.4253,67.57,-0.2638,-0.0042,0.2596,1369.3728,0.124923,-475.050041,-475.041886,-475.040942,-475.084144,28.663,-1591.7845100481,-1600.887155602,-1609.777075605,-1483.165839693
gdb_35785,N#CC1CC2OC2CN1,3.71441,1.1888,1.00443,4.4347,71.9,-0.2515,0.0218,0.2733,1157.0144,0.138608,-418.000792,-417.993239,-417.992295,-418.03301,29.001,-1685.285233575,-1695.6548198001,-1705.137735808,-1569.002168294
gdb_11956,CCC12CC1(O)CO2,3.52717,1.60689,1.3731,1.9584,68.5,-0.2261,0.073,0.299,976.0133,0.152145,-384.89694,-384.888632,-384.887688,-384.929604,31.083,-1684.49770978,-1695.282079454,-1705.358618976,-1564.610860312
gdb_120302,CCCC1C2OCC12C,3.18917,0.89964,0.8093,1.7335,86.64,-0.2278,0.0766,0.3044,1567.1488,0.204632,-388.256709,-388.246848,-388.245904,-388.291854,36.617,-2142.3985571881,-2156.6524241231,-2169.693316161,-1988.4555392721
gdb_59591,CC(C)N1CC=CC1=O,2.7176,1.35267,1.13285,3.9372,81.18,-0.2345,-0.0244,0.2101,1177.3056,0.17108,-403.203969,-403.194922,-403.193978,-403.237981,33.824,-1961.042181098,-1973.1405546181,-1984.402458641,-1826.136531224
gdb_132246,C#Cc1ccnc(c1)F,3.62559,1.18517,0.8932,2.9205,77.03,-0.2642,-0.059,0.2052,1176.0504,0.089546,-423.607659,-423.600582,-423.599638,-423.639332,27.056,-1491.3203191481,-1498.43501619,-1505.545948178,-1401.8325156761
gdb_8443,CC12OC1CC2(C)C,2.68317,2.06821,1.7677,1.8054,74.34,-0.2424,0.083,0.3255,897.0851,0.174946,-348.984841,-348.976321,-348.975376,-349.016843,33.107,-1875.9896112381,-1888.418682001,-1899.680586024,-1742.572412712
gdb_113760,CCC1CN1C(C)C=O,2.7304,0.96878,0.82103,2.8039,83.98,-0.2376,-0.022,0.2156,1492.1521,0.191177,-404.329414,-404.318869,-404.317925,-404.365871,37.661,-2039.417427689,-2052.3528982151,-2064.800794248,-1892.6750755481
gdb_39302,C1CC2OCC3OC2C13,2.61739,2.05245,1.78591,2.3218,72.52,-0.2313,0.0708,0.3021,875.6968,0.163325,-423.014714,-423.008347,-423.007403,-423.045216,26.94,-1854.5539037981,-1867.445448694,-1878.114356712,-1724.183261467
gdb_87691,CC1NC11CC(O)C1=O,2.67531,1.23937,1.02956,0.6312,74.99,-0.2354,-0.0405,0.1949,1216.8683,0.14586,-439.06261,-439.053371,-439.052427,-439.097223,33.512,-1736.0049035181,-1746.2050623131,-1756.280974326,-1614.591324653
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_36785,C1C(CO1)COCC#N,5.7019,0.6269,0.59346,3.7915,73.66,-0.2553,0.0046,0.2599,1802.889,0.146635,-439.052938,-439.043596,-439.042652,-439.089147,31.57,-1729.93563647,-1740.071161838,-1750.147073851,-1609.523561969
gdb_111374,COC1C2CN2C1C#N,2.11028,1.79734,1.16913,3.796,72.65,-0.2557,0.004,0.2597,1074.506,0.135831,-417.955525,-417.947114,-417.94617,-417.988826,30.609,-1656.8797836721,-1666.710967175,-1676.193883183,-1541.2763106381
gdb_2072,C1CCNC(=O)C1,4.58293,2.48342,1.72112,3.8712,60.93,-0.2344,0.0337,0.2681,730.3506,0.140017,-325.831718,-325.825313,-325.824368,-325.86207,24.21,-1535.4900501491,-1545.690836453,-1554.581383965,-1429.912915917
gdb_49060,O=CC12CCN1CC=C2,2.72375,1.58999,1.28212,3.2025,77.29,-0.222,-0.0294,0.1927,1032.3142,0.148324,-401.939157,-401.931377,-401.930433,-401.971857,29.55,-1795.2128877041,-1806.329209639,-1816.405121652,-1672.8549077941
gdb_8615,CC(C=O)(C#C)C#C,2.11143,2.08816,1.43458,1.9145,70.34,-0.256,-0.0401,0.2159,928.432,0.102175,-345.337252,-345.32826,-345.327316,-345.370644,32.024,-1470.649545179,-1477.45111523,-1485.155670732,-1378.2174694791
gdb_19780,O=C1C2NC2C2CN12,3.24083,2.73811,1.82499,4.5626,60.68,-0.2401,-0.0191,0.2209,718.6221,0.109461,-378.685915,-378.680043,-378.679099,-378.715759,23.306,-1391.8877530441,-1400.6458961571,-1408.350451659,-1296.613061574
gdb_64911,CC1(CC1(C)C#N)C=O,2.21087,1.44998,1.0505,4.6954,78.18,-0.2626,-0.0349,0.2277,1181.4471,0.144887,-401.970557,-401.960805,-401.959861,-402.005042,35.049,-1814.9166703041,-1824.7955444911,-1834.871456504,-1693.6787939591
gdb_46968,O=C1NCC2CC=CC12,3.01775,1.60759,1.18939,3.8027,76.3,-0.23,0.0115,0.2415,1038.9266,0.151476,-402.010758,-402.003535,-402.00259,-402.042673,28.36,-1840.143159613,-1851.6090040611,-1861.684288565,-1717.292585138
gdb_105514,CC(O)C1(CO)COC1,2.02357,1.34943,1.13595,2.8182,73.8,-0.244,0.0568,0.3008,1217.3667,0.180471,-461.3286,-461.318395,-461.31745,-461.363781,37.232,-1914.5017210951,-1926.761364428,-1938.615636947,-1773.4402079311
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_128567,COc1cc(=O)cno1,3.97394,1.19306,0.92296,4.3669,70.03,-0.244,-0.0602,0.1839,1184.5689,0.100066,-473.811067,-473.803174,-473.802229,-473.843995,28.296,-1442.1687941961,-1449.6587416201,-1457.3620421041,-1346.183762538
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_52311,O=COCC1CCC=C1,3.94742,0.86324,0.77154,4.3082,78.2,-0.251,0.0037,0.2547,1479.9884,0.159519,-423.060188,-423.051342,-423.050397,-423.095545,31.42,-1883.089248064,-1894.425198149,-1905.093478658,-1755.765161928
gdb_12280,CCC1CC(C)C1C,3.55012,1.26128,1.0564,0.1282,85.28,-0.2744,0.0804,0.3548,1254.1362,0.222833,-314.275307,-314.265672,-314.264728,-314.309259,36.342,-2194.250253367,-2209.5344900801,-2223.169005632,-2035.570797519
gdb_71239,OC12CC3C(CC1)OC23,2.7169,1.81502,1.6584,2.5305,73.03,-0.2339,0.0744,0.3083,915.9261,0.161317,-423.000893,-422.993918,-422.992973,-423.031656,29.555,-1845.8811019091,-1858.391121333,-1869.059401842,-1715.6742394271
gdb_10558,CCCC1(CC1)C=O,2.81126,1.43161,1.08195,2.8019,76.36,-0.2479,-0.0149,0.233,1170.8098,0.17547,-349.015714,-349.006649,-349.005705,-349.049607,32.983,-1895.3626965951,-1907.449774953,-1918.712306485,-1763.132117588
gdb_128211,CNc1ccnn1C=O,2.13003,1.72779,1.01305,5.757,74.9,-0.2346,-0.0414,0.1932,1141.3081,0.125644,-434.087993,-434.079729,-434.078785,-434.121276,29.649,-1591.40047454,-1600.434721613,-1609.324641616,-1482.1630803111
gdb_19083,C1C2CC3CC3CC12,4.00805,1.91233,1.51826,0.2751,76.85,-0.2594,0.082,0.3414,893.266,0.18064,-311.854164,-311.847581,-311.846637,-311.884447,27.869,-1930.6644704081,-1944.3096536131,-1955.572185145,-1796.4246075831
gdb_39368,C1C2CCC=CC1C=C2,2.25966,2.05242,1.52505,0.242,86.89,-0.2302,0.0172,0.2474,983.2667,0.187067,-349.975342,-349.968272,-349.967328,-350.00627,30.079,-2102.8567050621,-2117.0854716371,-2128.940371665,-1959.894467137
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_84126,CC1N=C(C)OC1(C)C,2.23046,1.48582,1.16058,1.4135,82.96,-0.2369,0.0343,0.2711,1213.2053,0.192465,-404.396463,-404.386508,-404.385563,-404.43103,37.565,-2081.49127863,-2094.796979466,-2107.24424799,-1933.562934479
gdb_72274,OC12CC3OCC1OC23,2.84638,1.87654,1.63562,2.7633,66.41,-0.2311,0.0574,0.2885,877.0905,0.137034,-458.913139,-458.906318,-458.905374,-458.943909,28.102,-1654.4814442741,-1665.310367087,-1674.7932830951,-1537.393912455
gdb_102333,CCC(CO)(C#N)C#N,1.8519,1.42751,1.1868,5.5631,72.81,-0.3047,-0.0072,0.2975,1169.9844,0.133644,-418.023344,-418.013067,-418.012123,-418.058588,35.467,-1699.4368165431,-1708.097068252,-1717.57998426,-1585.052593496
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_21630,NC1=NC=NNC1=N,3.51101,2.43903,1.43923,1.3003,65.74,-0.2091,-0.0353,0.1738,792.8941,0.099114,-390.985319,-390.978701,-390.977756,-391.015876,25.342,-1270.287176497,-1277.687390134,-1284.798322122,-1181.477082745
gdb_76246,CC1N(C)C(C#C)C1=O,2.11076,1.43408,1.00316,2.6195,80.69,-0.2374,-0.0283,0.2092,1237.6405,0.143846,-401.905868,-401.896166,-401.895222,-401.940498,35.085,-1774.323740603,-1784.2339902401,-1794.309902253,-1653.176853063
gdb_28405,c1c(oc(=O)c(n1)N)O,3.2716,1.46754,1.01377,0.7854,68.18,-0.202,-0.053,0.149,1064.6381,0.089508,-489.940986,-489.933293,-489.932349,-489.972973,29.19,-1375.089964623,-1381.816233594,-1388.927165582,-1284.891820963
gdb_47714,N=C1OCCCC11CN1,2.50988,1.73356,1.161,3.1094,76.98,-0.2408,0.014,0.2549,1077.1855,0.162305,-419.205833,-419.198038,-419.197094,-419.238219,30.533,-1813.60768653,-1825.602521065,-1836.271429083,-1684.059080989
gdb_93124,OC1CN=COC1C#C,2.12064,1.76514,1.28884,1.4203,70.16,-0.2488,0.0148,0.2636,1018.7251,0.123825,-437.848892,-437.8405,-437.839555,-437.881833,31.257,-1602.23755497,-1611.1921084,-1620.081400894,-1493.145742829
gdb_78526,CC12CC1C1(C)C(O)C21,2.29637,1.55241,1.23845,1.4431,83.36,-0.1973,0.0766,0.2739,1142.0834,0.180687,-387.020662,-387.011525,-387.010581,-387.053628,36.019,-1994.6195601791,-2007.5506381421,-2019.40553817,-1852.6801619241
gdb_27673,Cc1cc([nH]c1C#N)N,2.82156,1.28263,0.88806,5.859,83.56,-0.1986,-0.0064,0.1922,1252.0272,0.125559,-396.992129,-396.983201,-396.982256,-397.025735,32.556,-1667.920804527,-1676.539013133,-1685.428305627,-1559.142119377
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_99861,CCC(C)(C#N)C(C)C,1.96895,1.34442,1.01482,3.8823,89.0,-0.3065,0.0438,0.3503,1347.4783,0.215172,-368.445682,-368.43439,-368.433446,-368.48156,41.687,-2248.70987695,-2262.9543312501,-2276.588219293,-2088.4892589981
gdb_53378,CC#CC1CCC(C)O1,2.68124,0.96866,0.85844,1.5873,87.13,-0.2391,0.0501,0.2892,1495.1294,0.181546,-387.082285,-387.072264,-387.071319,-387.119638,35.6,-2033.2885472861,-2045.6649072931,-2057.519179812,-1894.1020310141
gdb_47236,O=C1OCC=CC2CN12,2.29832,2.18242,1.31311,3.9818,71.02,-0.2563,-0.0027,0.2536,954.3724,0.125892,-437.888978,-437.88177,-437.880826,-437.920722,27.617,-1627.3918807441,-1637.0894048301,-1645.979324833,-1517.54894033
gdb_32922,CCNc1cnc([nH]1)O,4.97262,0.80295,0.72471,2.1289,75.76,-0.1885,0.0541,0.2426,1565.6974,0.148918,-435.300979,-435.291943,-435.290999,-435.335663,33.106,-1724.7084865,-1735.0354021131,-1745.111314126,-1602.979270608
gdb_73909,C1C(=C(NC1=O)C=O)N,2.30111,1.46232,0.89957,6.0342,75.03,-0.2031,-0.0543,0.1488,1202.5679,0.112609,-454.007803,-453.999406,-453.998462,-454.040831,31.191,-1553.351466325,-1561.413701957,-1569.710625955,-1450.691621434
gdb_53266,CC#CC1NC11COC1,3.67264,0.84976,0.75571,1.8062,82.89,-0.2369,0.0326,0.2695,1541.4599,0.146246,-401.86887,-401.85955,-401.858606,-401.9046,32.682,-1751.1071626211,-1761.2571206961,-1771.333032709,-1630.6505349811
gdb_24874,N=C1NC(=NC=C1)C#C,3.46911,1.30652,0.94908,0.8594,84.14,-0.2184,-0.0649,0.1535,1154.1101,0.102962,-395.739238,-395.731843,-395.730899,-395.771173,28.326,-1509.572045922,-1517.375120337,-1525.07904833,-1413.115755005
gdb_101571,CCC(C)CC(=O)CO,4.35004,0.64416,0.62264,2.9299,82.97,-0.2641,-0.0239,0.2402,1897.5601,0.202499,-425.454895,-425.443699,-425.442755,-425.492395,39.822,-2130.0862030991,-2143.5017180101,-2156.542610048,-1977.3649452061
gdb_14459,OC12CN3C1CCC23,3.28468,2.40403,1.99804,1.5978,67.57,-0.2393,0.0739,0.3132,755.2235,0.144446,-363.80735,-363.800971,-363.800026,-363.837447,25.979,-1616.350859889,-1627.45714168,-1636.940057688,-1501.486592457
gdb_46275,O=C1OCC11CC2CN12,3.10449,1.57286,1.29712,3.7915,67.85,-0.2561,-0.0081,0.248,982.3238,0.125389,-437.856625,-437.849468,-437.848523,-437.888345,27.448,-1607.0900820671,-1616.819609112,-1625.708901606,-1497.232081437
gdb_49335,N=C1COC(=O)N1C=O,2.4109,1.82369,1.04516,3.8825,61.69,-0.287,-0.0546,0.2324,1036.5802,0.089472,-489.949514,-489.94183,-489.940885,-489.982538,26.864,-1380.4413613751,-1387.173277927,-1394.283582406,-1290.893944548
gdb_58859,CN(C)C12CC1CC2=O,2.50895,1.53476,1.12252,3.1674,80.63,-0.2056,-0.0084,0.1972,1150.9319,0.169469,-403.120589,-403.111496,-403.110552,-403.154463,34.307,-1908.720480678,-1920.789988784,-1932.051892807,-1773.7282345621
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_124625,CC(C)Nc1ccn[nH]1,4.26488,0.90472,0.82645,3.6941,82.42,-0.1932,0.044,0.2372,1451.3478,0.172126,-399.349807,-399.34055,-399.339606,-399.384114,34.626,-1891.681728801,-1903.6476979221,-1914.909601945,-1756.601003916
gdb_77430,OC1C2(O)C3OC3C12O,1.94619,1.69962,1.68213,0.4141,60.05,-0.2339,0.042,0.2759,943.2977,0.109592,-494.78926,-494.78109,-494.780146,-494.821406,31.704,-1440.4130240141,-1448.617704189,-1456.914628187,-1337.3038826791
gdb_81644,CC1C2CC(C)=CC1O2,2.53706,1.48856,1.35223,1.8311,83.24,-0.227,0.0102,0.2372,1102.318,0.183314,-387.088594,-387.080308,-387.079364,-387.120917,33.044,-2037.2475015671,-2050.7125896891,-2062.567489717,-1894.9046150251
gdb_12945,CC1C2OC(=O)C12C,2.61812,2.20222,1.68023,4.168,64.76,-0.2703,0.0038,0.2741,855.2524,0.129252,-383.747015,-383.739199,-383.738254,-383.778976,28.625,-1590.761042869,-1600.077041483,-1608.966961486,-1483.804016346
gdb_88471,CC1OC1C1(O)COC1,2.82305,1.23316,1.16233,2.0297,70.85,-0.2531,0.0592,0.3123,1158.9715,0.156788,-460.111431,-460.1021,-460.101156,-460.146299,33.848,-1778.5688389881,-1789.5998196991,-1800.2687277171,-1650.6818772791
gdb_122330,COCCC1=CCOC1,5.11795,0.64575,0.61271,1.4861,83.05,-0.2272,0.0198,0.2471,1861.3064,0.181599,-424.216167,-424.206328,-424.205384,-424.252405,34.133,-1980.6248544611,-1993.1147935971,-2004.969693625,-1840.482641982
gdb_55156,CC(=O)N1CC2OC2C1,3.57657,1.2287,1.01589,3.8754,72.49,-0.2385,0.0322,0.2707,1176.0926,0.147885,-439.107243,-439.098931,-439.097987,-439.140731,30.618,-1764.012512715,-1774.794372353,-1784.870284366,-1641.892986225
gdb_114896,COC1CC2CCCC12,3.40958,1.11982,0.97479,0.9663,85.62,-0.2411,0.0758,0.3168,1325.3433,0.207587,-388.286919,-388.278178,-388.277234,-388.320697,33.649,-2161.3556040781,-2176.3122810931,-2189.353173131,-2006.5547813591
gdb_92910,OC1CC=CC(O)C1O,2.43043,1.53419,1.11067,1.8814,72.28,-0.2541,0.0027,0.2569,1117.133,0.159764,-460.169381,-460.160511,-460.159567,-460.202753,34.032,-1814.9329855381,-1826.2532478981,-1836.922155916,-1686.107270365
gdb_22126,CC1(CC(C1)=NO)C=O,4.11674,0.85399,0.83933,1.9055,77.58,-0.2533,-0.0285,0.2248,1405.2087,0.144412,-439.045335,-439.035915,-439.034971,-439.080288,34.382,-1725.1646855431,-1735.251265209,-1745.327177222,-1603.9644597381
gdb_43176,O=C1C2COC1CCC2,2.15259,1.81099,1.75013,2.4466,73.76,-0.2324,-0.0195,0.2129,949.3797,0.162261,-423.060967,-423.05371,-423.052766,-423.09247,29.071,-1883.5780775751,-1895.911139461,-1906.580047479,-1753.835571753
gdb_133776,CCC1CC1C(F)(F)F,3.00632,1.00857,0.92024,2.1856,65.09,-0.2949,0.0779,0.3728,1317.4022,0.143357,-533.457221,-533.448051,-533.447107,-533.492214,33.33,-1705.5330664781,-1715.7765233941,-1725.8524354071,-1584.6716955331
gdb_80203,CC1N2CC(=O)C12C#C,2.23434,1.59461,1.20314,2.4272,78.43,-0.2412,-0.0309,0.2103,1082.1324,0.122014,-400.685883,-400.677392,-400.676448,-400.71884,31.987,-1636.623793152,-1645.5168507,-1654.406770703,-1527.798044827
gdb_71841,CC12OC3C=CC1C23O,2.45006,1.85326,1.55553,1.9466,73.48,-0.2223,0.0006,0.2228,941.2249,0.135269,-421.782947,-421.775324,-421.77438,-421.814429,30.674,-1709.460645309,-1719.7869334131,-1729.269849421,-1593.0759235701
gdb_50270,O=CC1CC2NC12C#N,2.45149,1.35575,1.02549,4.4581,72.08,-0.2503,-0.0409,0.2094,1143.6545,0.112404,-416.778043,-416.770031,-416.769086,-416.811369,29.036,-1545.8508512481,-1554.155305354,-1562.451601843,-1443.6340277111
gdb_111320,COC1C2NC2C1(C)O,2.15545,1.57629,1.22827,1.7234,75.41,-0.2259,0.0745,0.3003,1126.5202,0.168756,-440.221766,-440.212278,-440.211334,-440.255652,35.614,-1835.534106008,-1847.35512055,-1858.617024573,-1700.293366328
gdb_62418,OC1(C#C)C2CC2C1=O,2.46294,1.56098,1.34023,2.1445,72.38,-0.2333,-0.027,0.2063,1007.299,0.110019,-420.569962,-420.561539,-420.560595,-420.602808,31.654,-1576.153260858,-1584.2004362741,-1592.497360272,-1473.9954231671
gdb_105597,CCC1(NCC1=O)C=O,2.01891,1.46068,1.22038,1.1076,73.96,-0.2513,-0.0574,0.1939,1141.0931,0.145349,-439.092149,-439.082792,-439.081847,-439.126695,33.384,-1754.5408918691,-1764.667004602,-1774.742289106,-1633.085269901
gdb_107348,OCC12CCC=CC1O2,3.39802,1.28276,1.07391,1.6613,75.9,-0.2411,-0.0019,0.2392,1153.8723,0.160275,-423.021087,-423.012931,-423.011987,-423.053829,31.754,-1858.5530186551,-1870.32194995,-1880.990857968,-1729.587996484
gdb_44470,O=C1CN2C3CC2(C3)C1,3.98288,1.39381,1.26141,2.7634,76.52,-0.2262,-0.0209,0.2053,1020.303,0.148906,-401.888881,-401.882096,-401.881151,-401.91998,28.377,-1763.6642452201,-1775.40493861,-1785.480223114,-1640.301623401
gdb_23211,ON=C1CC(O)C11CC1,2.51682,1.30392,0.95348,0.7716,77.5,-0.2347,-0.0002,0.2345,1234.1029,0.145956,-439.014519,-439.005577,-439.004633,-439.048231,33.838,-1705.827368199,-1716.213897167,-1726.28980918,-1583.848403725
gdb_99790,CC#CC(N)(CN)C#N,2.42202,0.96216,0.84556,4.4509,82.46,-0.242,0.0078,0.2498,1473.0557,0.146283,-398.100554,-398.089706,-398.088762,-398.137846,37.644,-1735.615847938,-1744.806344752,-1754.882256765,-1615.7791991901
gdb_102216,COC(CC#CC)C#N,3.12931,0.77554,0.64567,3.7389,82.2,-0.2563,0.0133,0.2696,1725.7003,0.144276,-401.925996,-401.915103,-401.914159,-401.964853,36.022,-1786.9542417551,-1796.117128173,-1806.193040186,-1668.459834758
gdb_110618,COC1C2C3CC3(O)C12,3.00165,1.40575,1.23904,2.3853,75.3,-0.2322,0.087,0.3192,1090.0436,0.158869,-422.962726,-422.954452,-422.953507,-422.99554,32.135,-1821.930965906,-1833.625851139,-1844.294131648,-1693.0111243831
gdb_69595,CC12CCC3(CC3)C1O2,3.29337,1.28573,1.17512,1.791,82.53,-0.2496,0.0943,0.3438,1165.5855,0.182818,-387.08474,-387.076415,-387.075471,-387.117187,33.314,-2034.8290818811,-2048.2696971521,-2060.12459718,-1892.5640064551
gdb_42113,C1CC=CC=CCOC1,2.09299,1.72694,1.09523,1.3455,86.19,-0.2336,-0.01,0.2236,1159.6403,0.184422,-387.079532,-387.071152,-387.070208,-387.112243,32.871,-2031.561015009,-2044.967117285,-2056.822017313,-1889.461601959
gdb_118573,CCCC(CC)OCC,1.68494,0.98425,0.66193,0.8985,93.84,-0.2406,0.0847,0.3253,1857.7678,0.249179,-390.703106,-390.69083,-390.689886,-390.741928,43.26,-2421.8314524331,-2438.1240961091,-2453.536972167,-2243.453861566
gdb_76875,CC1C2OC(C=C2)C1C,2.28969,1.87333,1.52526,1.6154,80.39,-0.2432,0.0105,0.2537,1003.5158,0.184339,-387.093,-387.085098,-387.084154,-387.124814,32.301,-2040.0123062211,-2053.718357799,-2065.573257827,-1897.350017598
gdb_13523,C[NH+]1CCC1C([O-])=O,3.34544,1.61301,1.3395,5.0314,64.97,-0.2446,0.0136,0.2582,964.818,0.142662,-401.014906,-401.007056,-401.006112,-401.047391,28.534,-1609.91826513,-1620.100853673,-1629.58439719,-1496.2964655181
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_4221,c1cnnc(n1)F,6.21167,2.90875,1.98107,3.3481,46.06,-0.2572,-0.0899,0.1673,559.2432,0.056396,-379.527167,-379.522386,-379.521442,-379.555854,17.148,-951.298623928,-956.297360622,-961.037563608,-890.946063326
gdb_85390,CC1OC(=N)NC(=N)O1,1.99923,1.96645,1.02174,1.862,70.14,-0.2512,0.0084,0.2596,1122.0689,0.125387,-471.239628,-471.231591,-471.230647,-471.272366,30.338,-1549.876948992,-1559.053013099,-1567.942933102,-1440.041538686
gdb_79773,CC1C2C3OC4C1N2C34,2.99649,2.01753,1.7801,0.2309,72.72,-0.2226,0.0367,0.2594,855.9403,0.15002,-401.853643,-401.847267,-401.846323,-401.884091,26.684,-1741.552083078,-1753.549427649,-1763.625339662,-1617.7809529
gdb_72442,CC12COC(C1)C1NC21,2.34626,2.14164,1.50848,1.5435,76.77,-0.2338,0.0775,0.3112,951.8083,0.173947,-403.129139,-403.122025,-403.12108,-403.160066,30.088,-1914.0856826281,-1927.397031045,-1938.658307559,-1777.244167489
gdb_2050,CC1(O)C2COC12,4.92511,2.41829,2.13885,0.6499,56.56,-0.2247,0.0704,0.2951,661.6892,0.124062,-345.599912,-345.593248,-345.592304,-345.62991,25.635,-1402.3006373901,-1411.450346119,-1419.748525135,-1303.238929105
gdb_84598,CC1C=CC2CC12C#C,2.46011,1.57955,1.20918,0.6943,87.3,-0.2295,0.012,0.2415,1100.3935,0.158818,-348.723852,-348.715466,-348.714522,-348.75632,33.386,-1945.3870865661,-1957.0129458091,-1967.681853827,-1816.7621742731
gdb_131050,c1cn[nH]c1CNC=O,3.77153,1.15263,0.94273,4.9893,71.2,-0.2376,0.0057,0.2434,1200.9322,0.127361,-434.114925,-434.107016,-434.106072,-434.147991,28.753,-1608.3005469281,-1617.5575596961,-1626.447479699,-1498.926983246
gdb_112429,CCC1NC(=O)NC1C,2.42404,1.26869,0.92482,4.2003,79.11,-0.2425,0.0613,0.3038,1324.5308,0.184223,-420.471787,-420.462577,-420.461633,-420.505607,35.106,-1980.153595202,-1993.03760999,-2004.892510018,-1838.133875795
gdb_43325,O=C1C=CC2OC1C=C2,2.94898,1.89708,1.52042,3.4022,69.87,-0.2308,-0.0672,0.1637,875.5111,0.114655,-420.639598,-420.633202,-420.632258,-420.67023,25.959,-1619.850477582,-1629.169613741,-1637.466537739,-1516.303334965
gdb_43489,N=C1OC(=O)C2OCC12,2.3591,2.01834,1.2061,2.75,62.96,-0.2711,-0.0334,0.2376,966.4787,0.102273,-473.844234,-473.837269,-473.836324,-473.876265,25.765,-1462.981385199,-1471.053660975,-1478.756961459,-1366.433477968
gdb_34697,C#CC1C2C3C4C2C1N34,5.17994,1.32505,1.31221,1.5453,76.9,-0.2346,0.0423,0.2769,978.4085,0.125174,-363.48319,-363.476658,-363.475714,-363.51397,26.918,-1646.107964178,-1656.2309393661,-1665.120859369,-1536.172152432
gdb_42555,O=C1C2C3C1C(C#N)N23,2.74071,1.79044,1.34277,5.1303,65.71,-0.2606,-0.0378,0.2228,913.9737,0.089711,-415.556206,-415.549492,-415.548548,-415.587611,25.42,-1406.988757129,-1414.330612429,-1421.441544417,-1316.937450575
gdb_49091,O=CC12CCN3CC1C23,3.46875,1.51216,1.259,2.559,76.43,-0.2345,-0.0245,0.2099,1012.1858,0.149439,-401.919312,-401.912177,-401.911233,-401.950826,28.331,-1782.759971599,-1794.2810368391,-1804.356948852,-1659.6577660151
gdb_91103,OC1CC2C3CC=C1C23,3.10824,1.69976,1.35021,1.7012,80.47,-0.2203,-0.0012,0.2191,985.2867,0.161611,-385.84735,-385.840248,-385.839304,-385.87842,29.559,-1886.2073402851,-1898.638293575,-1909.307201593,-1756.4491467381
gdb_70935,OC12CC3(C1)CCOC23,3.3464,1.5214,1.28802,2.5918,75.28,-0.2475,0.0779,0.3254,1022.4616,0.160553,-422.957236,-422.949761,-422.948816,-422.988906,30.323,-1818.4859414961,-1830.6822064201,-1841.350486929,-1688.848229677
gdb_46044,N=C1OCC(O1)C1CO1,3.51085,1.23731,1.05579,4.0648,66.02,-0.2568,0.0533,0.3101,1131.1384,0.125141,-475.012819,-475.005082,-475.004138,-475.046205,28.01,-1568.42737005,-1577.7923143661,-1586.682234369,-1459.358775742
gdb_36594,C1CC1(C#N)OCC#N,2.51091,1.25496,1.05355,2.4752,70.01,-0.2953,-0.0148,0.2805,1158.6197,0.111295,-416.799067,-416.790354,-416.78941,-416.833328,30.931,-1559.043600464,-1566.908170761,-1575.205094759,-1457.413497842
gdb_68364,CC12CC(C1)CC(=O)O2,2.7092,1.66669,1.247,4.4019,75.21,-0.2572,0.0139,0.2711,1047.3417,0.160144,-423.070084,-423.062417,-423.061473,-423.101899,30.906,-1889.2990771281,-1901.3748603241,-1912.043768342,-1759.7523541141
gdb_129456,c1c(noc1N)C(=O)N,4.64942,1.04942,0.85679,2.9031,66.56,-0.2263,-0.0286,0.1977,1251.5386,0.101591,-470.038013,-470.029664,-470.02872,-470.07124,30.57,-1423.704341871,-1430.9075176821,-1438.6114456751,-1327.546745238
gdb_90777,CC12CC3C(O)CC1N23,3.65366,1.36018,1.22059,1.8855,77.67,-0.2277,0.0672,0.2948,1090.4014,0.172317,-403.123076,-403.115057,-403.114113,-403.155172,31.988,-1910.2810955611,-1923.024548333,-1934.286452356,-1774.1731384431
gdb_62783,CC1(O)C2NC(C#N)C12,2.96769,1.30767,1.12202,4.6044,72.44,-0.2329,0.0115,0.2443,1108.963,0.135187,-417.9604,-417.951884,-417.95094,-417.993223,32.561,-1659.938890047,-1669.7041851051,-1679.187101113,-1544.035467711
gdb_10151,CCNC(C=O)C#C,3.01875,1.30009,0.98847,1.3727,72.1,-0.2287,-0.0344,0.1943,1197.6898,0.139006,-363.821284,-363.811876,-363.810932,-363.855984,32.74,-1625.094570295,-1634.300127325,-1643.783670842,-1513.11872679
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_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_58465,CC(O)C1(O)CC(O)C1,2.35069,1.24214,1.15183,1.5313,74.19,-0.2485,0.0606,0.3091,1211.046,0.180208,-461.348704,-461.338823,-461.337878,-461.382838,38.177,-1927.1171620311,-1939.58011828,-1951.434390799,-1785.398646944
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_96997,CN=C1OC2CCC1C2,3.36431,1.31728,1.24763,2.6626,81.29,-0.2375,0.0384,0.2759,1119.5412,0.17374,-403.179543,-403.171668,-403.170724,-403.212471,30.443,-1945.714646264,-1958.548460332,-1969.810364355,-1810.128776634
gdb_96157,CC1CN2CC2CCO1,2.63902,1.46321,1.03268,0.872,82.82,-0.2214,0.0907,0.312,1215.2988,0.195817,-404.325692,-404.317325,-404.316381,-404.358177,33.48,-2037.081839191,-2051.384024319,-2063.831920352,-1887.847021302
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_51758,O=CCN1CCC1C#C,2.93111,0.9451,0.75842,2.7115,80.36,-0.2373,-0.0274,0.2099,1467.635,0.144939,-401.890887,-401.881588,-401.880644,-401.92601,33.28,-1764.923028274,-1775.0861640381,-1785.162076051,-1644.0855026711
gdb_15102,C1CN1CC#CC#N,9.15765,0.76929,0.73009,5.5179,76.33,-0.2605,-0.045,0.2155,1460.0342,0.106979,-341.532451,-341.524655,-341.523711,-341.565443,27.233,-1432.263564631,-1439.815007937,-1447.519563439,-1339.220295165
gdb_114133,COC1CC2(CO)OC12,4.53742,0.88539,0.8325,2.1225,72.59,-0.2514,0.0674,0.3187,1428.1149,0.157201,-460.102835,-460.093552,-460.092608,-460.137445,33.642,-1773.1747716241,-1784.235872767,-1794.904780785,-1645.125912593
gdb_103581,CC1(CO)OC(=O)C=C1,2.80176,1.30092,1.13152,3.8761,70.83,-0.2737,-0.0498,0.2239,1124.6351,0.135349,-459.014109,-459.005687,-459.004743,-459.047062,31.836,-1717.8410280041,-1727.665308908,-1737.148224916,-1602.123348332
gdb_131091,C(c1nnon1)OC=O,4.90698,0.88826,0.79736,3.5218,57.8,-0.2994,-0.0902,0.2092,1313.9522,0.076045,-505.894145,-505.886474,-505.88553,-505.928348,25.55,-1197.09264421,-1202.943538126,-1209.461474109,-1114.6624344611
gdb_44538,N=C1OC2C3NC3C2O1,3.64746,1.58298,1.50806,5.7868,65.2,-0.2411,0.056,0.2971,898.8727,0.114989,-453.907672,-453.901325,-453.900381,-453.938511,25.484,-1490.518362646,-1499.866991728,-1508.163915726,-1386.484900554
gdb_34214,C#CC12OC3CC1C2C3,3.79949,1.40771,1.39712,1.9217,78.47,-0.2271,0.0347,0.2618,987.6143,0.137588,-384.65668,-384.649893,-384.648948,-384.687577,28.378,-1766.902819169,-1777.754332306,-1787.236620805,-1650.407028337
gdb_99137,CCC(=O)OC1CC1O,3.9928,0.82833,0.72915,1.2876,73.17,-0.2513,0.007,0.2583,1579.5143,0.156035,-460.176425,-460.166242,-460.165298,-460.213588,35.484,-1819.3531589341,-1829.8495019771,-1840.5184099951,-1692.90633038
gdb_133472,c1c(con1)C(F)(F)F,3.57612,1.16822,1.0404,0.8759,48.83,-0.2925,-0.0366,0.2559,1052.6212,0.063012,-583.040832,-583.033812,-583.032868,-583.074046,24.773,-1159.9930571121,-1165.3645341521,-1171.28947413,-1084.249583267
gdb_37524,C1C2C3C4COC2C4N13,3.66478,1.94527,1.69226,0.6735,72.96,-0.2216,0.0746,0.2963,842.1242,0.15237,-401.897255,-401.891575,-401.890631,-401.927016,24.748,-1768.919005586,-1781.3530964211,-1791.429008434,-1644.716776725
gdb_37386,N1C2C1C1OC3C(O1)C23,3.05576,2.11627,1.9026,2.1453,65.21,-0.2295,0.0685,0.2979,790.2116,0.128167,-437.835351,-437.829746,-437.828802,-437.864998,24.425,-1593.740455601,-1604.443876614,-1613.333796617,-1482.581628814
gdb_112480,CCC1OC(=NC)C1N,2.35126,1.15325,0.8637,1.1369,82.42,-0.2392,0.0257,0.2649,1431.4484,0.181764,-420.403614,-420.393201,-420.392257,-420.439578,36.777,-1937.374424145,-1949.503545606,-1961.358445634,-1796.700084034
gdb_40529,C1OC1C1=CC2CC1O2,4.11908,1.16915,1.12475,3.2585,74.44,-0.2323,-0.0112,0.2211,1122.0096,0.136624,-421.748447,-421.741327,-421.740382,-421.780511,27.808,-1687.8115848091,-1698.45350994,-1707.935798439,-1571.792073308
gdb_97680,CCC#CC1(CC)CO1,2.56726,0.85848,0.70191,1.9433,89.15,-0.2438,0.0348,0.2786,1704.8102,0.179799,-387.053422,-387.042796,-387.041852,-387.090626,37.542,-2015.1767550191,-2027.1734720811,-2039.028372109,-1875.8967399061
gdb_11653,CC1C2CC1(C2)C=O,3.0129,1.87042,1.48931,2.7969,73.44,-0.2439,-0.0271,0.2168,918.6764,0.153652,-347.764857,-347.757248,-347.756304,-347.796999,28.69,-1738.2902912961,-1749.5139172701,-1759.590456792,-1618.3319058021
gdb_114979,CCN1CC=CC(=O)C1,3.25048,1.1032,0.87228,3.7857,83.44,-0.2204,-0.0489,0.1715,1352.5673,0.171232,-403.1699,-403.161106,-403.160162,-403.20361,32.983,-1939.663576977,-1951.9207102741,-1963.182614297,-1804.5684193851
gdb_27668,C(#N)c1c([nH]c(n1)N)O,3.13789,1.29585,0.91887,6.5084,69.01,-0.2082,0.0021,0.2103,1161.3946,0.09122,-448.979688,-448.971688,-448.970744,-449.012125,29.592,-1375.176560865,-1381.710184573,-1388.821116561,-1285.156629761
gdb_25027,O=C1NC(=CO1)C1CO1,4.34908,1.07985,0.91788,4.8377,64.89,-0.2219,0.002,0.2239,1198.0376,0.101588,-473.847983,-473.840606,-473.839662,-473.880433,27.243,-1465.3339164401,-1473.147658508,-1480.851586501,-1369.04893548
gdb_89639,CC1OC2(CC12)C1CC1,3.63194,1.14569,1.029,1.4216,83.5,-0.2222,0.083,0.3052,1264.5948,0.182002,-387.042294,-387.033662,-387.032718,-387.075573,33.697,-2008.1938348671,-2021.441804875,-2033.296704903,-1866.450846929
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_11460,CC1CCC(CO)C1,4.65293,1.12288,0.99348,1.2073,78.04,-0.2615,0.0796,0.3411,1248.1849,0.201091,-350.223452,-350.2145,-350.213556,-350.257431,33.46,-2025.3775413231,-2039.3126336861,-2051.761157228,-1879.8299663181
gdb_74411,CC12CC1(C)N=C(N)O2,2.63537,1.55956,1.18641,1.6253,76.74,-0.2134,0.0562,0.2696,1108.2128,0.158932,-419.230099,-419.221277,-419.220333,-419.2628,34.455,-1828.8348199241,-1840.1852027161,-1850.854110734,-1699.4838797181
gdb_95976,CC1CCCN1C(C)=O,2.50335,1.39573,1.00744,3.761,82.99,-0.2296,0.0366,0.2662,1258.574,0.194786,-404.407137,-404.39759,-404.396646,-404.441494,35.482,-2088.189309696,-2101.751034204,-2114.198930237,-1940.129188655
gdb_72953,CC1(C#N)C2NCC12O,2.63196,1.53741,1.22065,3.2271,73.47,-0.2307,0.0192,0.2499,1050.7727,0.135261,-417.967518,-417.958836,-417.957891,-418.000381,32.814,-1664.405499109,-1674.0666276731,-1683.548916172,-1548.527177133
gdb_25959,CC(=O)Cc1cnco1,4.94587,0.94416,0.80152,4.1816,70.67,-0.2374,-0.0244,0.213,1371.8066,0.123404,-437.938078,-437.9295,-437.928556,-437.973352,29.728,-1658.2025726441,-1667.0404094001,-1675.930329403,-1550.5747390001
gdb_63202,CC1(O)C=CC2CC1C2,2.66663,1.57449,1.51509,1.1694,82.82,-0.2376,0.013,0.2506,1022.5873,0.183619,-387.088031,-387.079919,-387.078975,-387.119836,33.521,-2036.8942140001,-2050.468488688,-2062.323388716,-1894.226277796
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_131452,OC1=NOC=C1C1CO1,3.16848,1.2905,0.9726,1.9777,63.79,-0.256,-0.0111,0.2449,1138.848,0.101151,-473.788141,-473.7807,-473.779755,-473.820892,27.283,-1427.782522862,-1435.556104354,-1443.259404838,-1331.686422111
gdb_101152,OCC(O)C1=CCOC1,3.96544,0.89227,0.77097,1.5967,74.0,-0.2387,-0.0016,0.2371,1458.7412,0.158781,-460.151349,-460.14211,-460.141166,-460.186288,33.396,-1803.6177432501,-1814.706454789,-1825.375362807,-1675.77533468
gdb_74864,CC1=CC2OC2C1C#C,2.30987,1.77156,1.13654,2.1207,79.14,-0.2427,-0.0009,0.2418,1081.017,0.134525,-384.644563,-384.636305,-384.635361,-384.67727,31.644,-1759.2992926161,-1769.227740014,-1778.710656022,-1643.9392930741
gdb_20634,CC1=CC(=N)ON=C1,3.90872,1.86779,1.27381,3.8225,69.65,-0.2368,-0.0695,0.1673,909.5698,0.107325,-378.711668,-378.704625,-378.70368,-378.743005,26.044,-1408.047992321,-1416.0713223951,-1423.7752503881,-1313.710171788
gdb_133384,c1(c(=O)onc(n1)N)F,3.12624,1.50662,1.0177,4.534,57.33,-0.2548,-0.0974,0.1574,1025.9924,0.065096,-529.966636,-529.959418,-529.958474,-529.99854,26.607,-1146.021569227,-1151.268171976,-1157.1931119541,-1068.921420924
gdb_118032,CC(CCO)C(C)C=O,2.13279,0.91361,0.67501,3.9899,83.09,-0.2444,-0.0179,0.2265,1696.4345,0.202084,-425.435048,-425.423482,-425.422537,-425.47306,40.354,-2117.6320319761,-2130.815368557,-2143.855633086,-1965.232058691
gdb_102477,CCN(CC)C(=O)CO,1.93877,1.21186,0.83087,4.5437,80.18,-0.2447,0.0239,0.2687,1467.7748,0.192598,-441.518301,-441.507537,-441.506592,-441.554699,38.441,-2021.2698674091,-2034.0672859551,-2046.514554479,-1874.2344685651
gdb_32681,CCC1CN2C=NC=C12,3.46789,1.23802,0.97064,4.0915,82.4,-0.2145,0.0402,0.2547,1235.9729,0.161707,-382.078524,-382.070445,-382.069501,-382.111675,30.189,-1870.3959960121,-1882.2132455001,-1892.882153518,-1741.583458528
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_17002,C1C23CCC12OCO3,3.56641,2.34603,2.20995,1.1528,62.72,-0.2262,0.0714,0.2977,715.5661,0.131599,-383.677625,-383.671424,-383.67048,-383.707592,25.012,-1547.218193359,-1557.5476190081,-1566.43816652,-1439.00991389
gdb_31508,CCc1cc(c([nH]1)O)C,3.15178,1.0387,0.83156,0.6109,84.7,-0.1701,0.0596,0.2297,1443.5219,0.169813,-403.196668,-403.186412,-403.185468,-403.232593,36.713,-1956.4607378891,-1967.8004530281,-1979.062357051,-1822.7555127321
gdb_78720,CC1C2CC3(C#C)C2N13,3.46687,1.29098,1.21579,1.9947,83.71,-0.2341,0.034,0.268,1101.1599,0.147133,-364.714746,-364.706862,-364.705918,-364.746796,31.443,-1791.0688182681,-1802.1205067761,-1812.196418789,-1668.5589811801
gdb_637,CC(O)C1CC1,6.01713,2.59419,2.00512,1.5102,56.58,-0.2585,0.0791,0.3376,658.5353,0.142089,-271.619912,-271.612845,-271.611901,-271.650485,25.76,-1455.032101187,-1464.817476533,-1473.709279063,-1352.343390882
gdb_95323,OC1COC2CCC1C2,2.57311,1.69923,1.47408,1.7003,75.99,-0.2386,0.0704,0.309,999.9574,0.186413,-424.24313,-424.235688,-424.234744,-424.274551,31.056,-1997.5443796281,-2011.538457837,-2023.393357865,-1854.379456296
gdb_73355,CC12CCC3C(CC1)C23,2.32656,1.87723,1.52184,0.1111,87.0,-0.2581,0.082,0.3401,1029.0547,0.209442,-351.176936,-351.169302,-351.168358,-351.208501,32.299,-2229.0161344941,-2244.6680914811,-2257.708983519,-2073.0826580301
gdb_47398,N=C1OCOC11COC1,2.87122,1.58043,1.2154,2.9421,65.51,-0.257,0.0053,0.2622,1015.2219,0.125003,-475.00597,-474.998302,-474.997357,-475.038868,27.888,-1564.129560909,-1573.537803346,-1582.42709584,-1454.754742209
gdb_99672,COC(C#C)C1CCC1,1.98867,1.36846,0.85238,1.4307,85.23,-0.2475,0.0391,0.2866,1386.1429,0.180387,-387.027224,-387.017277,-387.016332,-387.062644,36.285,-1998.737274237,-2011.16006991,-2023.014342429,-1858.3377830681
gdb_11792,COC12CC(C1)CC2,3.99195,1.70705,1.56918,1.0691,74.29,-0.2409,0.0871,0.3281,917.7532,0.178923,-348.989704,-348.982358,-348.981413,-349.021123,29.162,-1879.0411875051,-1892.206953834,-1903.468857857,-1745.258151232
gdb_118432,CCCC(OC)C(N)=O,2.18091,0.98016,0.76589,3.7764,80.15,-0.2365,0.0284,0.2649,1595.8737,0.191252,-441.515054,-441.503492,-441.502548,-441.5529,39.871,-2019.2323456861,-2031.52901205,-2043.976908083,-1873.1055798741
gdb_76193,CC1(C)C(O)C11CCO1,2.17756,1.46594,1.21176,1.4334,79.21,-0.2192,0.064,0.2832,1170.4672,0.180024,-424.191085,-424.181161,-424.180217,-424.22543,36.783,-1964.8856737231,-1977.322274594,-1989.1771746221,-1823.555586707
gdb_52246,O=CCOC1CC2NC12,5.38741,0.73754,0.70747,4.2455,73.39,-0.2369,-0.0251,0.2118,1577.0904,0.14581,-439.024851,-439.01606,-439.015116,-439.059985,31.209,-1712.3107911871,-1722.792074014,-1732.867986027,-1591.224144511
gdb_99489,CNC(=O)C(CN)C#N,2.49396,1.11746,0.80526,1.3118,74.4,-0.2528,0.0135,0.2663,1413.2142,0.147228,-435.305611,-435.295137,-435.294193,-435.342396,35.675,-1727.615108188,-1737.039665859,-1747.115577872,-1607.204288705
gdb_10905,CC1C2NC2(C)C1=O,3.19741,2.00086,1.42031,3.5934,69.32,-0.2298,-0.0133,0.2165,914.8578,0.141007,-363.843143,-363.83505,-363.834106,-363.875354,29.882,-1638.811289526,-1648.8420208911,-1658.325564408,-1525.27357612
gdb_53308,CC#CC1CC1OC=O,1.84418,1.30963,0.82451,3.5958,78.75,-0.2428,0.005,0.2478,1393.0391,0.133117,-421.807428,-421.797654,-421.79671,-421.844187,33.294,-1724.8226931381,-1733.7992093831,-1743.2821253911,-1611.749336392
gdb_60944,CC(C=O)C1C2COC12,3.39036,1.06191,0.95485,3.184,75.62,-0.2446,-0.0179,0.2267,1274.2216,0.157601,-422.987145,-422.97828,-422.977336,-423.021603,32.268,-1837.2541081771,-1848.578135591,-1859.247043609,-1709.3658914501
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_117568,CCOC(C#N)C1CC1,2.21681,1.08756,0.77242,3.3959,80.88,-0.2807,0.0216,0.3023,1516.3914,0.169212,-403.141292,-403.131286,-403.130342,-403.177242,35.372,-1921.7117995051,-1933.208391894,-1944.470295917,-1788.022262073
gdb_84688,OC1C=CC2CCC12O,2.19803,1.79358,1.40726,1.486,75.48,-0.2376,0.0061,0.2438,1013.3395,0.159451,-423.018645,-423.01036,-423.009416,-423.051508,32.687,-1857.0206416771,-1868.708624311,-1879.377532329,-1728.1315480951
gdb_63766,CC1(O)CC2C(C#C)C12,2.89387,1.37628,1.14363,0.8744,81.4,-0.2473,0.046,0.2933,1122.2972,0.156968,-385.826281,-385.817368,-385.816424,-385.859127,35.23,-1872.986353164,-1884.280887655,-1894.949795673,-1744.342615601
gdb_66583,CC12C3C1C1C3COC21,2.92803,1.90674,1.59886,1.5435,77.28,-0.2309,0.1018,0.3328,920.0155,0.16141,-385.849386,-385.842532,-385.841588,-385.880252,28.441,-1887.484948609,-1900.0715241311,-1910.740432149,-1757.5987432261
gdb_5186,c1c(nco1)NC=N,5.94199,1.49035,1.1915,1.7626,62.35,-0.2107,0.0033,0.214,928.6223,0.098141,-394.812716,-394.806114,-394.805169,-394.843746,24.255,-1322.852350409,-1330.263231699,-1337.374163687,-1234.69925858
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_84551,OC1C=CC2C1OC2=O,3.8127,1.32809,1.11802,3.8702,65.96,-0.2632,-0.0218,0.2414,1045.3892,0.113788,-457.792504,-457.785344,-457.7844,-457.824267,27.433,-1579.1245159731,-1587.963607747,-1596.260531745,-1476.031062363
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_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_45441,O=C1OC2CCC1CO2,2.58605,1.73324,1.70841,4.0064,66.33,-0.263,0.0116,0.2745,905.0997,0.139517,-459.018805,-459.012018,-459.011074,-459.050067,26.823,-1720.7878102681,-1731.6380683871,-1741.120984395,-1604.0090128771
gdb_85288,CC1OC(=N)C2OC12C,2.58076,1.61216,1.18964,3.6481,73.86,-0.2604,0.0069,0.2672,1083.0868,0.146914,-439.096605,-439.088149,-439.087205,-439.129386,32.093,-1757.3370719731,-1768.0285703151,-1778.104482328,-1634.77389662
gdb_100285,NC(C[NH3+])(CO)C([O-])=O,2.21866,1.45852,1.08969,5.0483,67.52,-0.2414,0.0128,0.2542,1157.2067,0.16061,-493.50733,-493.498002,-493.497058,-493.541019,35.329,-1729.4480619771,-1740.479670197,-1751.1485782151,-1600.205053319
gdb_18159,CC1C2CC(CO)N12,3.08984,1.73674,1.46203,2.683,70.83,-0.2325,0.0686,0.3011,946.8955,0.166014,-365.005394,-364.997349,-364.996405,-365.037769,30.596,-1740.2826323711,-1752.1205896561,-1762.790125183,-1613.4768686691
gdb_95523,OC1CCC=CC11CN1,2.52475,1.56416,1.25873,0.8392,80.97,-0.2365,0.0131,0.2497,1083.3032,0.172754,-403.135448,-403.127188,-403.126243,-403.168006,32.725,-1918.0446369091,-1930.6368600121,-1941.898136526,-1782.2265889491
gdb_72886,CC12COC1C1(CC1)C2,2.92312,1.42696,1.17256,1.7644,82.93,-0.236,0.0676,0.3036,1145.1422,0.182213,-387.046174,-387.037725,-387.036781,-387.07921,33.137,-2010.6285697871,-2023.9913739421,-2035.84627397,-1868.733097162
gdb_51253,O=CCC1=CC2CC1O2,4.30816,0.95867,0.93259,1.1612,74.22,-0.2347,-0.0332,0.2014,1276.1775,0.135298,-421.78201,-421.774198,-421.773253,-421.815684,29.014,-1708.8726693761,-1719.0803582791,-1728.562646778,-1593.863447365
gdb_50830,N=COC(=O)C1COC1,4.7464,0.84341,0.76979,0.9447,68.57,-0.2602,-0.0335,0.2267,1443.5191,0.123443,-475.024246,-475.01543,-475.014486,-475.059778,29.728,-1575.5979153931,-1584.285777498,-1593.175697501,-1467.875955399
gdb_13966,O=CNC12CC1CC2,4.93001,1.40432,1.31244,3.6092,69.96,-0.2395,0.0278,0.2672,972.8277,0.142994,-363.857547,-363.850082,-363.849138,-363.889753,27.977,-1647.849929162,-1658.274736179,-1667.758279696,-1534.309078211
gdb_100332,CCC(C)(CO)CC#C,2.38054,1.10708,0.93227,1.6543,87.0,-0.2585,0.051,0.3095,1382.6015,0.202057,-388.259697,-388.24834,-388.247396,-388.296019,41.865,-2144.2735540801,-2157.5886675511,-2170.629559589,-1991.0691142571
gdb_124661,CC(C=O)C1=CN=NN1,3.08153,1.30374,0.98913,5.79,70.62,-0.2526,-0.0531,0.1995,1161.4021,0.124797,-434.078329,-434.070091,-434.069147,-434.112451,29.26,-1585.3362275641,-1594.386789871,-1603.276709874,-1476.6253133861
gdb_68586,CC12CCC(O1)C2(C)C,2.03699,1.84605,1.52252,1.572,84.43,-0.2393,0.0805,0.3198,1066.209,0.205315,-388.290316,-388.281278,-388.280334,-388.322942,36.489,-2163.4872521511,-2178.2575589931,-2191.298451031,-2007.9635390641
gdb_17610,CC(C)C(=O)C1CN1,3.99282,1.27427,1.15555,2.3964,72.93,-0.2527,-0.0232,0.2295,1123.1161,0.164569,-365.063747,-365.054743,-365.053799,-365.097781,32.175,-1776.899665048,-1788.135841202,-1798.805376729,-1651.134938777
gdb_30824,CCc1c(nc(o1)O)N,2.3431,1.3775,0.91505,1.5902,72.37,-0.1857,0.0365,0.2222,1265.8304,0.136333,-455.189109,-455.180086,-455.179142,-455.22322,33.018,-1666.779993165,-1676.2265136511,-1685.7094296591,-1551.4287787491
gdb_77400,CN1C2(C)C3CC2C13C,2.22466,1.98468,1.27792,0.9441,86.96,-0.2048,0.0887,0.2935,1089.8884,0.19264,-367.132765,-367.123776,-367.122832,-367.165451,35.542,-2052.694263111,-2066.6067651501,-2079.054661183,-1903.841598203
gdb_62673,CC1(O)C2C3OC3(C)C12,3.09118,1.36482,1.18845,2.5608,74.9,-0.2432,0.0687,0.3119,1104.5796,0.156702,-422.970801,-422.962097,-422.961153,-423.003367,34.251,-1826.9981010811,-1838.4231574441,-1849.0920654621,-1697.9226373261
gdb_129526,c1c(non1)NC(=O)N,5.23405,1.00601,0.84459,5.4872,62.0,-0.2603,-0.0391,0.2212,1241.9231,0.090239,-486.062359,-486.054642,-486.053698,-486.095337,27.951,-1290.377504641,-1297.088085887,-1304.199017875,-1200.441032234
gdb_110177,OCC1C(NC1=O)C#C,2.84163,1.1314,0.88332,3.9361,72.52,-0.2603,0.0152,0.2755,1278.0615,0.123064,-437.863042,-437.854119,-437.853175,-437.897071,32.528,-1611.1168073201,-1619.7381534711,-1628.6280734741,-1502.707724971
gdb_7405,C(=O)(C(=O)N)C(=O)N,3.60147,1.63582,1.24536,3.808,52.45,-0.2414,-0.0894,0.152,920.541,0.082571,-451.862667,-451.85431,-451.853366,-451.896351,28.932,-1229.7921382,-1235.212560942,-1241.731124434,-1149.785995718
gdb_100722,CCC(C)C(O)C(N)=O,2.15222,1.09366,0.9633,3.8684,78.41,-0.2571,0.0185,0.2756,1394.4091,0.191959,-441.531414,-441.5203,-441.519356,-441.567973,40.138,-2029.4983929261,-2042.0761833221,-2054.5240793551,-1882.564023031
gdb_83034,OC1C2CC=C(C=O)C12,2.79068,1.3698,1.1635,2.2945,76.37,-0.2423,-0.0545,0.1879,1095.1013,0.136028,-421.832355,-421.824429,-421.823485,-421.864914,30.181,-1740.4646099811,-1750.600762858,-1760.083678866,-1624.7557154351
gdb_88845,CC1CC1C1OCC=C1,3.57699,1.07314,0.90439,1.2489,85.47,-0.2293,0.0195,0.2488,1351.5716,0.182568,-387.080702,-387.071798,-387.070854,-387.115074,33.321,-2032.295200539,-2045.3724880991,-2057.227388127,-1891.2380799381
gdb_8094,CC12NC(=O)C1C2O,3.04839,2.06624,1.54555,3.5981,61.97,-0.2453,0.008,0.2533,846.2003,0.118153,-399.791422,-399.783908,-399.782963,-399.822863,28.362,-1470.022663688,-1478.638989767,-1486.935913765,-1369.116706452
gdb_13120,COCC1CNC1=O,3.50334,1.55206,1.14257,3.4811,65.56,-0.2513,0.0295,0.2808,1031.6218,0.141953,-401.004741,-400.996311,-400.995367,-401.038222,29.499,-1603.5396361451,-1613.3582694681,-1622.841812985,-1490.5428354971
gdb_82034,CC1C2OC2C1(O)C=O,2.7219,1.40786,1.24149,2.866,69.32,-0.257,-0.0454,0.2116,1061.4863,0.133457,-458.929433,-458.920947,-458.920003,-458.962412,31.906,-1664.7060759201,-1674.490196248,-1683.973112256,-1549.0047114821
gdb_102383,CCC(CO)(CO)C#C,1.76229,1.44662,1.05517,1.6929,80.11,-0.2556,0.0395,0.2951,1271.3026,0.179657,-424.186526,-424.175619,-424.174675,-424.222618,39.882,-1962.0248601921,-1973.844619716,-1985.699519744,-1821.791031399
gdb_56085,C#CC#CCOC(=O)N,7.50509,0.54178,0.50711,2.2162,81.29,-0.251,-0.0293,0.2217,2009.4885,0.098434,-436.669444,-436.659835,-436.658891,-436.705714,33.299,-1489.974939852,-1496.388709341,-1504.092637334,-1396.343066944
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_78388,CC1(C)C2C3C(O)C3C12,2.87666,1.43853,1.13368,1.5997,83.31,-0.2037,0.0631,0.2668,1154.3081,0.181144,-386.998088,-386.989166,-386.988222,-387.031037,35.516,-1980.4541720131,-1993.5201644111,-2005.375064439,-1838.5041061051
gdb_73617,CC12COCC1C2C=O,2.21054,1.50286,1.168,3.8601,76.72,-0.2374,-0.0186,0.2188,1134.933,0.159246,-423.030994,-423.022531,-423.021587,-423.063996,31.854,-1864.7697503181,-1876.3460363501,-1887.014944368,-1735.967880487
gdb_17989,N#CC1CN2CCC12,3.92358,1.77604,1.51438,2.5588,67.83,-0.2327,0.019,0.2516,859.0331,0.13255,-342.750806,-342.743933,-342.742989,-342.782711,25.598,-1568.940672412,-1578.8484120131,-1587.738959525,-1461.844338891
gdb_52257,O=COCC1CC2OC12,4.53542,0.82248,0.79227,3.8696,69.19,-0.2677,0.0081,0.2758,1428.1441,0.134808,-458.937655,-458.929302,-458.928358,-458.972162,29.791,-1669.8654549181,-1679.7330339431,-1689.215949951,-1555.1229242321
gdb_91194,CC1OC2C=CCCC12,2.97542,1.42427,1.1187,1.8577,83.46,-0.2378,0.015,0.2528,1158.2584,0.1845,-387.093769,-387.085678,-387.084734,-387.126431,31.921,-2040.4948606421,-2054.082313019,-2065.937213047,-1898.364699651
gdb_47669,C1COC(=O)OCC=C1,2.39437,1.86476,1.22479,3.9158,69.22,-0.2678,-0.0176,0.2502,1013.7148,0.136947,-458.983209,-458.975383,-458.974438,-459.016059,29.374,-1698.4509999041,-1708.6492761721,-1718.131564671,-1582.668686805
gdb_26283,CC(O)C1=NC=NC=N1,3.68799,1.25891,1.01113,1.3513,71.76,-0.2658,-0.0617,0.2042,1148.9869,0.125737,-434.119068,-434.111048,-434.110104,-434.152459,29.171,-1610.9003167151,-1620.087675984,-1628.977595987,-1501.7306934581
gdb_90765,CC1CC2C1OCC2C,3.17581,1.30927,1.13612,1.3966,84.51,-0.2372,0.0771,0.3144,1203.9721,0.206952,-388.297267,-388.288431,-388.287487,-388.330555,34.453,-2167.84906721,-2182.7461308701,-2195.787022908,-2012.7407650811
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_17098,O=CC1CC2CC1C2,4.64905,1.47783,1.42077,3.0819,72.06,-0.2438,-0.0189,0.2249,933.8208,0.155836,-347.804428,-347.797661,-347.796717,-347.835729,26.46,-1763.121449935,-1774.8734384871,-1784.949978009,-1642.6353293721
gdb_44706,O=C1CC2NC(=O)NC12,3.26378,1.39988,1.18145,4.2856,65.66,-0.2371,-0.0413,0.1958,1025.2349,0.1139,-453.996354,-453.988859,-453.987914,-454.02884,28.283,-1546.167115784,-1554.7953645341,-1563.0916610231,-1443.167161015
gdb_63654,CC1(C)NC1CN1CC1,4.00769,0.82022,0.78599,0.9299,87.6,-0.2279,0.0793,0.3071,1590.6716,0.204754,-384.41959,-384.409575,-384.408631,-384.454844,37.405,-2083.7327407781,-2097.8893438181,-2110.930235856,-1929.497931177
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_132997,CN=c1ccoc(c1)F,3.91056,1.09942,0.8628,2.5886,74.99,-0.2195,-0.0319,0.1876,1255.2879,0.112067,-461.930506,-461.922599,-461.921654,-461.963673,28.863,-1556.891244594,-1565.261587145,-1573.557883634,-1454.713954124
gdb_110105,COC1C(CO)C1(C)O,1.98501,1.2876,0.9922,0.9614,76.08,-0.2359,0.0689,0.3048,1309.8792,0.179201,-461.325426,-461.314728,-461.313784,-461.36061,38.999,-1912.5100075291,-1924.460288925,-1936.315188953,-1771.450376892
gdb_73810,CC1=C(C)C2(O)CC1C2,2.36316,1.68007,1.17551,1.4575,85.02,-0.2066,0.0275,0.2342,1132.9912,0.181444,-387.07445,-387.065305,-387.06436,-387.10763,35.444,-2028.3720142711,-2041.2980721621,-2053.152344681,-1886.566902942
gdb_75015,CC1=NC2COCC2O1,3.35415,1.42651,1.24969,1.6617,72.3,-0.2481,0.0251,0.2732,1059.1387,0.149862,-439.119652,-439.112122,-439.111177,-439.151841,28.692,-1771.799271896,-1783.071843572,-1793.147128076,-1648.864611215
gdb_98044,C(C#CC(=O)CO)C#N,5.84402,0.56067,0.51485,6.8308,73.5,-0.2718,-0.0641,0.2076,1977.0837,0.097645,-436.663632,-436.653708,-436.652764,-436.701685,32.428,-1486.3278575441,-1492.543961698,-1500.247889691,-1393.814833183
gdb_33349,N#CC#CC1CC=CC1,6.19505,0.67903,0.63764,5.5182,89.53,-0.2612,-0.0357,0.2255,1674.108,0.125484,-363.616043,-363.607875,-363.606931,-363.649779,29.709,-1729.474417355,-1738.570787819,-1747.460707822,-1621.393522213
gdb_127072,Cc1c(cn[nH]1)N(C)C,2.52242,1.32817,1.05987,2.0131,82.23,-0.2113,0.0265,0.2378,1232.529,0.171339,-399.339268,-399.32965,-399.328706,-399.375355,34.647,-1885.06841145,-1896.8078498221,-1908.069753845,-1751.1046525851
gdb_30025,CC1C=CC2=CC=CN12,3.16322,1.69746,1.17782,1.8878,86.96,-0.1839,-0.0091,0.1747,1044.6639,0.150426,-364.865291,-364.858017,-364.857073,-364.896807,29.242,-1885.5371606731,-1896.9716296711,-1907.047541684,-1762.6922337791
gdb_77398,CC1C2(O)C3NC2C13O,2.16695,2.02541,1.25885,1.7161,71.3,-0.2234,0.0588,0.2822,1017.8169,0.146559,-438.987264,-438.978933,-438.977989,-439.019483,32.813,-1688.724610404,-1699.494547371,-1709.570459384,-1565.808774993
gdb_69013,CC12CC1(OC2=N)C#C,2.75811,1.39598,1.16714,2.4732,79.43,-0.2495,-0.0026,0.247,1096.3888,0.122015,-400.691947,-400.683386,-400.682442,-400.724992,32.289,-1640.4290077281,-1649.278139646,-1658.168059649,-1531.658480195
gdb_79477,CC1C2C3CN2C13C#C,2.25169,1.90982,1.22884,1.7717,83.71,-0.2337,0.0203,0.254,1053.0271,0.146749,-364.682449,-364.674522,-364.673577,-364.714559,31.358,-1770.8021600951,-1781.8268657161,-1791.90215022,-1648.3299735471
gdb_73429,CC12CCN3C4C3C1C24,2.98668,1.89208,1.42169,1.247,81.03,-0.2103,0.0702,0.2805,970.8409,0.172927,-365.945836,-365.938503,-365.937559,-365.977625,30.088,-1935.737253164,-1948.9118046191,-1960.173708642,-1799.692674455
gdb_60508,CN(C1CC1)C(=O)C#C,3.6693,1.0387,0.86845,3.6449,83.03,-0.2315,-0.0245,0.207,1336.8211,0.145672,-401.915441,-401.905911,-401.904967,-401.950462,34.54,-1780.33088426,-1790.3490654451,-1800.424977458,-1659.4293527391
gdb_8238,CC(C)CC1CCO1,4.5056,1.11215,0.95346,1.6639,78.86,-0.242,0.0834,0.3255,1297.309,0.199356,-350.197133,-350.187806,-350.186862,-350.231785,33.821,-2008.8621319521,-2022.5619084401,-2035.010431982,-1863.7368705041
gdb_38378,C1C2CN1CCOCO2,2.17488,2.14099,1.36068,1.424,74.18,-0.2045,0.071,0.2755,993.9617,0.173774,-440.23735,-440.229992,-440.229048,-440.268759,29.974,-1845.313206264,-1858.470814976,-1869.732718999,-1708.518126791
gdb_46506,C1CC2(CCC1=O)CC2,3.48989,1.17971,1.01575,2.9749,82.48,-0.2335,-0.0101,0.2234,1227.1346,0.184182,-387.12154,-387.113354,-387.11241,-387.154247,32.596,-2057.921413081,-2071.4492521031,-2083.304152131,-1915.819489995
gdb_19180,CC1C2C=CC1C2=O,3.72727,1.97535,1.75329,2.534,69.53,-0.2449,0.0033,0.2481,807.6636,0.131069,-346.593786,-346.587064,-346.58612,-346.624324,26.581,-1631.2843190711,-1641.2874400401,-1650.177987552,-1523.6903709131
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_98641,CNC(=O)C1CC(=O)O1,3.42351,1.0316,0.87842,1.3905,66.52,-0.2603,-0.0041,0.2561,1306.395,0.123774,-475.081203,-475.072321,-475.071377,-475.11607,30.879,-1611.3389455061,-1619.985392017,-1628.87531202,-1503.199692027
gdb_42021,C1CC2CCCOC2C1,3.01489,1.40053,1.02829,1.2178,85.04,-0.2387,0.0891,0.3278,1222.0307,0.210117,-388.320778,-388.312928,-388.311984,-388.353108,31.895,-2182.6024313091,-2198.1182188431,-2211.159110881,-2026.8929755581
gdb_13281,CCCOC1COC1,7.18181,0.806,0.76652,2.2666,72.29,-0.2456,0.0727,0.3184,1524.7425,0.175808,-386.110764,-386.101633,-386.100689,-386.145822,31.579,-1818.3315742821,-1830.376609537,-1841.639141069,-1686.576019588
gdb_20313,C#CCc1cnn[nH]1,6.22982,1.37928,1.13711,4.6764,64.19,-0.2535,0.0029,0.2564,966.6649,0.096323,-357.60737,-357.600307,-357.599363,-357.640428,25.191,-1330.6717400581,-1337.793967208,-1344.905526705,-1244.047260153
gdb_64692,OC1(CC#C)CC1C#C,4.82325,0.87931,0.83823,1.7832,82.19,-0.2427,0.0286,0.2712,1380.2375,0.131939,-384.60373,-384.594162,-384.593218,-384.638001,35.979,-1733.676217619,-1742.782628227,-1752.265544235,-1619.297642153
gdb_96659,CN=C(N)NC(=O)C#C,4.32836,0.8537,0.7171,0.7796,80.56,-0.2267,-0.0487,0.178,1519.5672,0.122554,-434.071523,-434.061778,-434.060834,-434.106437,34.749,-1581.06540131,-1589.170307554,-1598.060227557,-1472.85147426
gdb_3177,C1NC11CCOC1,5.53989,2.25827,1.9113,1.5348,60.04,-0.2396,0.075,0.3146,703.8903,0.138827,-325.748612,-325.742299,-325.741355,-325.779277,23.716,-1483.340287195,-1493.598804327,-1502.489979348,-1377.95956328
gdb_2697,CCOCCC#C,15.2456,0.89144,0.86028,1.0575,67.72,-0.2563,0.0554,0.3118,1319.489,0.145656,-309.681264,-309.672505,-309.67156,-309.714859,30.037,-1589.682982407,-1599.295792778,-1608.779336295,-1479.763485895
gdb_63556,CC1(C)CC11COC1=O,2.59431,1.43578,1.13133,4.2958,76.29,-0.2664,0.0089,0.2753,1141.6637,0.158094,-423.049489,-423.040571,-423.039627,-423.08279,33.493,-1876.3755292731,-1887.6662987101,-1898.335206728,-1747.7612846331
gdb_58569,CC(O)C1(O)CCC1C,2.09466,1.44388,1.18051,2.0401,81.17,-0.2514,0.0608,0.3122,1214.799,0.203861,-425.422975,-425.41278,-425.411836,-425.457267,39.441,-2110.0561158191,-2124.099767239,-2137.140659277,-1955.3218090541
gdb_54943,[O-]C(=O)C1CN(C1)C=[NH2+],2.58889,1.81036,1.32198,2.5968,67.77,-0.2441,0.0154,0.2595,973.3285,0.138653,-455.146891,-455.13953,-455.138586,-455.178575,29.052,-1640.287818203,-1650.7772586471,-1660.260174655,-1523.4136394441
gdb_50731,N=CN1CCNCC1=O,2.55946,1.50242,0.98306,1.6927,75.35,-0.2272,-0.0171,0.2101,1174.0346,0.151054,-435.302113,-435.294019,-435.293075,-435.335057,30.427,-1725.420081706,-1736.338110797,-1746.41402281,-1602.599000154
gdb_18786,O=C1C2CN3CC1C23,3.96063,2.31442,1.9225,1.6036,63.92,-0.2288,-0.0252,0.2036,720.0683,0.120809,-362.610542,-362.60474,-362.603796,-362.640324,23.235,-1493.194688531,-1502.885937527,-1511.183489034,-1391.503717536
gdb_71319,OC12CN3C1C(C#N)C23,3.43572,1.49939,1.1974,3.9303,70.11,-0.2699,0.0214,0.2913,997.2844,0.112729,-416.717771,-416.710476,-416.709532,-416.749485,28.076,-1508.0296288001,-1516.7840068591,-1525.080930857,-1404.801260755
gdb_107479,CCC12CN1CC21CN1,2.15171,1.69869,1.25682,2.2025,82.2,-0.2211,0.065,0.2861,1116.5674,0.182862,-383.198827,-383.190097,-383.189152,-383.232014,33.821,-1945.544591325,-1958.730437942,-1970.584710461,-1803.383682393
gdb_759,c1c(onn1)N,9.94981,3.71927,2.71196,5.0217,41.95,-0.2338,-0.0171,0.2167,438.4749,0.061867,-317.386479,-317.381399,-317.380455,-317.414547,18.297,-863.423518586,-868.23400258,-872.974833075,-805.036943681
gdb_78628,CC1C2C3C(C=O)C2C13,5.59709,0.93496,0.91418,3.31,81.33,-0.2407,-0.0217,0.2191,1321.4121,0.158684,-385.823899,-385.815977,-385.815033,-385.856526,30.53,-1871.491626726,-1883.4080226361,-1894.076930654,-1742.710464692
gdb_34032,C#CC12COCCC1N2,3.24395,1.31684,1.13168,2.1017,78.4,-0.2404,0.0374,0.2778,1116.8002,0.14901,-401.891972,-401.884064,-401.88312,-401.924206,31.085,-1765.6038755391,-1776.6398763221,-1786.715788335,-1642.9534764351
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_107435,COC12CC1CC1OC21,3.12251,1.43309,1.22874,0.7768,74.3,-0.2466,0.0816,0.3282,1080.7587,0.159296,-422.987177,-422.979286,-422.978341,-423.019373,31.03,-1837.274188465,-1849.2094096451,-1859.877690154,-1707.9665463801
gdb_42751,O=C1C2OC1(C=C2)C#N,2.80688,1.66092,1.33654,4.8811,65.63,-0.2867,-0.0403,0.2463,925.3456,0.076829,-435.457702,-435.45075,-435.449806,-435.489242,26.038,-1357.4475490881,-1363.7515045021,-1370.2694404851,-1274.218520382
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_116739,CCN=CNC(=N)C=O,5.67251,0.619,0.56197,1.9039,84.5,-0.2396,-0.0837,0.1559,1916.4956,0.146135,-435.28235,-435.272482,-435.271538,-435.318093,34.488,-1713.018621339,-1722.8234494641,-1732.899361477,-1591.953937478
gdb_10391,CCC1(COC1)CC,2.86655,1.63139,1.26429,1.9407,77.36,-0.2413,0.0726,0.3138,1084.5999,0.199291,-350.188989,-350.179547,-350.178603,-350.223859,34.175,-2003.751698656,-2017.3793116091,-2029.827835151,-1858.7632341701
gdb_100455,[NH3+]C(CO)C#CC([O-])=O,4.18179,0.60272,0.55574,4.618,72.73,-0.2573,-0.0417,0.2156,1901.7127,0.122902,-475.004531,-474.994556,-474.993611,-475.041331,34.519,-1563.2265754581,-1571.1871546321,-1580.0764471261,-1456.3002968761
gdb_28379,CC1=NC=C(O)OC1=N,3.18935,1.43595,0.99618,2.6972,76.1,-0.2126,-0.0521,0.1605,1124.3528,0.112188,-453.979793,-453.971728,-453.970783,-454.012354,30.284,-1535.774939235,-1544.045507855,-1552.341804344,-1432.822047641
gdb_129910,c1c(n(nn1)CC=O)N,3.06087,1.4294,1.10133,4.3894,68.36,-0.2221,-0.0541,0.1679,1065.9963,0.113264,-450.124618,-450.116597,-450.115653,-450.157559,29.09,-1465.778820321,-1474.076371828,-1482.373295826,-1362.704191981
gdb_131553,OC1COC2=C1C=NN2,3.16234,1.59145,1.14767,1.8529,66.5,-0.2187,0.029,0.2477,1009.6025,0.115683,-453.944576,-453.937429,-453.936485,-453.976286,27.364,-1513.6759547821,-1522.5225766641,-1530.819500662,-1410.189053029
gdb_63826,CC1(C)CC2C=CCC12,2.82199,1.433,1.27785,0.1112,89.73,-0.2312,0.0278,0.259,1135.505,0.206793,-351.167164,-351.158627,-351.157683,-351.199778,34.728,-2222.8841165461,-2237.9694329061,-2251.010324944,-2067.608897023
gdb_25752,Cc1c(cc[nH]1)C(=O)N,2.6709,1.49796,0.97055,3.7621,77.99,-0.2094,0.0051,0.2145,1170.9384,0.13743,-418.092873,-418.084157,-418.083213,-418.126549,32.539,-1743.0668898041,-1752.7066830621,-1762.18959907,-1627.6987326451
gdb_31798,Cc1ccc(cn1)CO,4.78046,0.95624,0.82254,0.9818,82.87,-0.2461,-0.0236,0.2225,1393.7703,0.148656,-402.011206,-402.002472,-402.001528,-402.045792,31.639,-1840.4242836451,-1850.9419619941,-1861.017874007,-1719.249785709
gdb_43172,O=C1C2CCC1OCO2,2.27104,1.83056,1.78886,3.4118,66.61,-0.2284,-0.0305,0.1979,902.2713,0.138539,-458.97381,-458.96689,-458.965946,-459.004986,27.534,-1692.5530428131,-1703.3198422351,-1712.802758243,-1575.720279648
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_72268,CC12OC3COC1CC23,2.73262,1.89223,1.67654,2.1274,73.74,-0.2235,0.077,0.3005,915.9437,0.160782,-422.993603,-422.986563,-422.985619,-423.024519,29.227,-1841.3065612991,-1853.7757926381,-1864.444700656,-1711.195707694
gdb_23382,CC(=NO)C1C2CC1O2,3.69841,1.07277,0.95099,1.8756,75.22,-0.2344,0.0027,0.2371,1254.1323,0.14575,-438.970048,-438.961378,-438.960434,-439.004173,32.167,-1677.9214154601,-1688.478626876,-1698.554538889,-1556.201612203
gdb_115078,CCC1CC=CCC1=O,2.75153,1.27892,0.97318,2.5273,83.85,-0.2357,-0.0121,0.2236,1281.3782,0.182828,-387.134497,-387.125481,-387.124537,-387.168391,34.061,-2066.0520471941,-2079.0590537461,-2090.913953774,-1924.6949772911
gdb_76675,CC1C(C)C1CC1CO1,2.95127,0.97859,0.87661,1.6254,86.04,-0.2541,0.0876,0.3417,1453.7835,0.204507,-388.258341,-388.248239,-388.247295,-388.293888,37.125,-2143.422651876,-2157.5252891421,-2170.56618118,-1989.7318925781
gdb_26381,CC(C)Cc1cnc[nH]1,4.04218,0.90265,0.8134,3.7011,85.05,-0.2135,0.034,0.2476,1478.9646,0.183802,-383.322454,-383.313198,-383.312254,-383.357197,34.456,-2023.1216464681,-2035.9774233511,-2047.832323379,-1881.9371415401
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_32763,Cc1c([nH]cn1)COC,3.21035,1.03796,0.80831,3.6584,80.13,-0.2097,0.033,0.2427,1431.8308,0.15954,-419.241488,-419.232067,-419.231122,-419.276632,33.195,-1835.9815199251,-1846.956024826,-1857.624305335,-1708.163584206
gdb_95111,OC1CCC2CC12C#N,2.4135,1.56298,1.17288,5.0437,76.39,-0.2722,0.0335,0.3057,1088.4536,0.149029,-401.96571,-401.957496,-401.956552,-401.998368,31.514,-1811.8751341811,-1822.71911721,-1832.795029223,-1689.4907988931
gdb_12532,OC1CCC=CC=C1,3.31177,1.8455,1.25121,1.0471,76.43,-0.2161,-0.0237,0.1925,968.7029,0.155429,-347.813226,-347.805734,-347.80479,-347.845038,29.109,-1768.642274117,-1779.939318644,-1790.015858166,-1648.476810653
gdb_20570,CC(O)C1=CON=N1,4.633,1.38477,1.35499,2.627,58.95,-0.2767,-0.0455,0.2312,936.1158,0.106312,-415.833411,-415.825933,-415.824989,-415.865798,26.772,-1347.7669677451,-1355.5167038951,-1363.2212593971,-1253.83200799
gdb_58864,CC(C)C12CC1CC2O,2.44079,1.38096,1.06114,1.3656,85.59,-0.2441,0.0741,0.3182,1252.3955,0.204647,-388.268662,-388.258874,-388.25793,-388.30299,37.655,-2149.8991722651,-2164.1988473571,-2177.239739395,-1995.4434794961
gdb_35925,N#CC1OCCC2OC12,3.16864,1.42976,1.09861,5.8516,68.84,-0.2823,0.0106,0.2928,1073.7097,0.125478,-437.872823,-437.86536,-437.864416,-437.90503,28.138,-1617.254472849,-1626.79198214,-1635.681902143,-1507.702069102
gdb_90991,OC1CC2C3NC2C13O,2.71501,1.8833,1.36419,3.2071,70.7,-0.2225,0.0602,0.2827,954.5231,0.149336,-439.02054,-439.013151,-439.012207,-439.051976,30.172,-1709.605599888,-1720.966650333,-1731.042562346,-1586.19842493
gdb_57534,CC(C)(CC1CCC1)O,3.23314,0.88505,0.84436,1.2241,89.22,-0.2552,0.063,0.3182,1551.5427,0.227095,-389.491132,-389.48056,-389.479616,-389.526731,40.324,-2289.158479581,-2304.7432931051,-2318.970177153,-2122.129388979
gdb_4280,c1coc(nc1=O)N,4.01688,2.02149,1.34533,5.9358,59.07,-0.2384,-0.0294,0.209,826.4578,0.085575,-414.718535,-414.711985,-414.711041,-414.749231,24.496,-1276.023863775,-1282.578822789,-1289.097386281,-1194.398748073
gdb_114609,OCC1CN2CC12C=O,2.3322,1.31383,0.98643,1.3697,73.21,-0.2472,-0.0367,0.2105,1220.3193,0.146732,-439.038814,-439.030008,-439.029064,-439.07279,32.155,-1721.072699354,-1731.5445695461,-1741.620481559,-1599.259397256
gdb_76954,OC1C(C=O)C11CCC1,2.54369,1.18302,1.00744,2.9752,78.27,-0.2389,-0.0176,0.2213,1254.4523,0.157873,-423.00467,-422.995701,-422.994757,-423.038676,33.297,-1848.251203402,-1859.5099698801,-1870.178877898,-1720.0793526071
gdb_96090,CC1CC2(CC2)OCO1,2.98956,1.32593,1.05596,1.72,78.85,-0.2492,0.0885,0.3377,1208.3536,0.183127,-424.224186,-424.21582,-424.214876,-424.256762,33.262,-1985.656849132,-1999.0711090251,-2010.926009053,-1843.2166986951
gdb_128860,c1cnoc1C#CC#N,9.72472,0.68429,0.6393,4.3862,85.34,-0.2749,-0.0953,0.1796,1570.9912,0.066859,-414.385587,-414.378456,-414.377512,-414.418046,25.058,-1300.266418972,-1305.5694975311,-1311.494437509,-1224.2474686761
gdb_20266,C1C2C3OC2C2C3N12,4.16988,2.81129,2.49919,1.1729,61.25,-0.2253,0.077,0.3023,621.9286,0.122851,-362.611505,-362.606749,-362.605805,-362.640055,20.8,-1493.7989796981,-1504.146603108,-1512.444154615,-1391.334917615
gdb_17978,C#CC1CC2CCC12,3.96831,1.66045,1.42651,0.7548,76.97,-0.2521,0.0483,0.3005,929.6566,0.154271,-310.608893,-310.601532,-310.600588,-310.640634,28.795,-1777.0973303831,-1788.4772060981,-1798.55374562,-1657.143337452
gdb_82533,CC1C2OC3(CC3)C12O,2.34292,1.61509,1.34676,2.1404,75.78,-0.2237,0.0669,0.2906,1060.894,0.157104,-422.960172,-422.951421,-422.950477,-422.99304,33.923,-1820.3283079201,-1831.72387136,-1842.392779378,-1691.442351883
gdb_69537,CC12NC1C1(C)CC2O1,3.08053,1.52795,1.40157,1.3853,78.18,-0.2266,0.0812,0.3077,1036.7447,0.171181,-403.095998,-403.088047,-403.087103,-403.127756,32.468,-1893.289406859,-1906.0755302431,-1917.337434266,-1756.969351699
gdb_123885,C1CN(C1)c2nnon2,5.25222,1.10103,0.93562,4.4306,68.68,-0.2391,-0.0557,0.1833,1189.4588,0.113709,-450.049776,-450.042428,-450.041484,-450.082513,26.217,-1418.814791743,-1427.534656807,-1435.8315808051,-1315.612151567
gdb_62500,CC1(C)C(C#C)C1C#C,1.86251,1.55501,1.10468,1.0212,89.33,-0.2371,0.0293,0.2664,1207.6229,0.155022,-348.684795,-348.674693,-348.673749,-348.719089,38.104,-1920.8784675531,-1931.4275213521,-1942.09642937,-1793.3993866941
gdb_55848,CC(=N)OC1CC1(C)O,3.46353,0.92883,0.81835,2.0363,77.91,-0.2463,0.0314,0.2778,1466.6338,0.167475,-440.27885,-440.268531,-440.267586,-440.314665,37.471,-1871.354829764,-1882.654384327,-1893.915660841,-1737.324554945
gdb_34566,N#CC1=CC2OCC1O2,3.93524,1.30963,1.24256,2.5945,68.53,-0.2696,-0.0652,0.2044,993.7756,0.103233,-436.686386,-436.679867,-436.678923,-436.717499,25.286,-1500.6061973301,-1508.958969629,-1516.662897622,-1403.738260509
gdb_104004,COC1(C)CC2NC12C,2.46318,1.39542,1.26933,2.057,82.55,-0.2205,0.0807,0.3012,1165.3708,0.192288,-404.299646,-404.289953,-404.289009,-404.333492,37.059,-2020.7377397771,-2034.2078479711,-2046.655744004,-1872.3569616371
gdb_7985,CC1CC(O)C(=N)O1,3.55123,1.71976,1.25634,2.8907,65.76,-0.266,0.0212,0.2871,970.1869,0.142743,-401.027851,-401.020106,-401.019162,-401.059835,29.282,-1618.0413691351,-1628.289846123,-1637.77338964,-1504.1051875141
gdb_26727,Cc1ccn(c1C)C=O,3.22692,1.26213,0.91761,3.0127,83.69,-0.2152,-0.0321,0.183,1252.8471,0.147371,-402.019665,-402.010699,-402.009755,-402.053476,32.607,-1845.732382276,-1856.104478537,-1866.18039055,-1724.071564865
gdb_114699,COC1CC2(O)CC2O1,3.7664,1.15531,1.08704,1.2713,71.29,-0.2382,0.0766,0.3148,1179.9424,0.158504,-460.141746,-460.133141,-460.132197,-460.17477,32.977,-1797.5917743231,-1809.0783265681,-1819.7472345861,-1668.547686018
gdb_92495,CC1CC2(C)OCC2O1,2.60728,1.55521,1.391,1.0673,77.29,-0.2453,0.0797,0.3251,1066.6154,0.182439,-424.228458,-424.219887,-424.218943,-424.261184,33.54,-1988.3375675801,-2001.6231881281,-2013.4780881561,-1845.9915434931
gdb_62145,NC(COC=O)CC#N,5.14447,0.67269,0.62314,4.2995,71.06,-0.2723,0.0065,0.2789,1686.6679,0.134948,-455.170689,-455.160989,-455.160045,-455.206269,33.625,-1655.221277385,-1664.242974278,-1673.725890286,-1540.79187369
gdb_30364,CN1CCn2c1ncc2,3.04464,1.75407,1.14869,3.8781,78.82,-0.1818,0.0488,0.2306,1051.1844,0.151374,-398.16391,-398.156324,-398.15538,-398.195929,28.841,-1775.372308142,-1786.609739314,-1796.685651327,-1652.226804437
gdb_8553,CC12CC3CC1(C)N23,2.80661,2.72263,1.68566,1.6328,75.04,-0.2329,0.093,0.326,842.3115,0.16576,-327.886315,-327.878773,-327.877829,-327.917535,29.595,-1802.2353409231,-1814.3895627441,-1825.059098271,-1674.960827998
gdb_102591,CCC(OC)C1CCO1,2.54636,1.11782,0.9034,1.7581,82.37,-0.2367,0.0804,0.3171,1419.0717,0.204151,-425.396047,-425.385611,-425.384667,-425.432488,36.983,-2093.1585534671,-2107.050975218,-2120.091867256,-1939.772763543
gdb_101688,CC(CO)CC1(O)CC1,2.66314,0.92204,0.84016,2.3162,81.83,-0.2386,0.0643,0.3029,1513.5576,0.202887,-425.405856,-425.394922,-425.393978,-425.44219,40.276,-2099.3137892481,-2112.893711517,-2125.934603555,-1945.860855861
gdb_35812,N#CC1CCC2COC12,3.01882,1.43928,1.13488,5.655,75.21,-0.2638,0.0353,0.2991,1087.1044,0.150279,-401.961314,-401.953788,-401.952843,-401.993581,28.841,-1809.1166046171,-1820.392313838,-1830.467598342,-1686.48691331
gdb_74469,CC1=NC2(CC2)C(=O)O1,2.96064,1.50907,1.09162,2.307,72.29,-0.259,-0.0198,0.2392,1100.0666,0.124132,-437.941374,-437.933464,-437.93252,-437.973834,29.599,-1660.2708423081,-1669.5278550761,-1678.417775079,-1550.8771983381
gdb_131462,C(=O)Oc1c(non1)O,3.58161,1.13798,0.87264,2.5256,55.4,-0.2868,-0.0597,0.2271,1180.5099,0.064339,-525.78337,-525.775913,-525.774969,-525.816245,25.955,-1139.85127323,-1144.947901328,-1150.872841306,-1063.325295662
gdb_12024,CC1(O)CC1C1CC1,3.85127,1.24245,1.18111,1.3308,76.15,-0.2446,0.0779,0.3225,1129.5769,0.175566,-348.976734,-348.967993,-348.967049,-349.009895,33.393,-1870.9023957751,-1883.192787049,-1894.455318581,-1738.21248018
gdb_129735,c1c(=O)c(c(on1)O)N,2.38025,1.91822,1.06347,3.4722,67.64,-0.2107,-0.0596,0.1511,1016.3155,0.089122,-489.87814,-489.870424,-489.86948,-489.910125,29.129,-1335.653534009,-1342.365370273,-1349.476302261,-1245.454135331
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_37331,C1C2C1C1CC2C2CC12,3.11017,1.79427,1.71867,0.1401,83.37,-0.2498,0.0967,0.3465,920.0119,0.187677,-349.92902,-349.92285,-349.921906,-349.958938,28.375,-2073.789233164,-2088.5827578391,-2100.437657867,-1930.193211149
gdb_119064,COCC1(CC1C)OC,2.02297,1.20719,0.94169,1.7341,83.35,-0.2416,0.0797,0.3213,1411.1597,0.202529,-425.389137,-425.378129,-425.377184,-425.425409,39.222,-2088.8224662771,-2102.35595288,-2115.396217409,-1935.330627332
gdb_86141,CC1CC(O)C(=O)N1C,2.32534,1.53416,0.99393,3.842,76.4,-0.2464,0.026,0.2724,1215.4004,0.171182,-440.338432,-440.329136,-440.328191,-440.372294,34.625,-1908.7430710021,-1920.684567272,-1931.9458437861,-1773.487271106
gdb_23969,C#Cc1cc(c[nH]1)C#N,6.24879,0.89926,0.78613,5.8021,84.92,-0.2298,-0.0263,0.2035,1332.0759,0.090567,-378.49942,-378.491782,-378.490838,-378.531652,28.581,-1508.030883818,-1514.7935483111,-1521.904480299,-1418.7545508791
gdb_130997,c1c(n[nH]n1)OCC=O,7.5262,0.74651,0.68203,1.8432,64.37,-0.2474,-0.0373,0.2101,1511.3971,0.100877,-469.997999,-469.989841,-469.988897,-470.032462,27.681,-1398.595196745,-1405.918226775,-1413.622154768,-1303.213201236
gdb_56651,CC1NC1(C)C(N)C#N,2.99144,1.1193,0.9261,3.5217,80.02,-0.2494,0.0164,0.2658,1314.5292,0.170258,-399.315303,-399.305122,-399.304178,-399.350318,37.229,-1870.030158265,-1881.41630907,-1892.678213093,-1735.3937097521
gdb_59093,CC(C)C1C(C)OC1=N,2.00657,1.51802,0.95196,2.6559,83.5,-0.2583,0.03,0.2883,1305.687,0.193014,-404.36555,-404.35563,-404.354685,-404.400224,37.087,-2062.0930929131,-2075.4207565641,-2087.868025088,-1914.2318922251
gdb_99803,CC(=O)C(C)(CO)C#C,1.75763,1.48097,1.26646,2.2264,77.59,-0.2408,-0.018,0.2227,1164.8254,0.154437,-423.0083,-422.997534,-422.99659,-423.043828,38.924,-1850.5290610721,-1860.660193877,-1871.3291018951,-1723.312278975
gdb_83080,CC1C2NC=NC1C2=O,2.53532,1.74932,1.54326,4.3989,72.39,-0.2139,-0.0197,0.1942,943.548,0.137531,-418.006913,-417.999273,-417.998329,-418.038724,29.644,-1689.126216164,-1699.4412091061,-1708.924125114,-1572.58775472
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_120364,COCC1C=CNC1=O,3.23371,1.02933,0.82225,2.699,74.71,-0.2172,-0.0028,0.2144,1388.3766,0.147362,-439.116197,-439.107203,-439.106259,-439.15071,32.231,-1769.6312283011,-1779.9851268011,-1790.061038814,-1648.1548985361
gdb_93559,OC1COC(=O)NC=C1,2.91761,1.43737,1.0993,3.479,68.19,-0.2365,-0.0061,0.2304,1077.4014,0.126288,-475.061395,-475.053548,-475.052603,-475.093959,29.715,-1598.9092472341,-1608.20516556,-1617.094458054,-1489.324840528
gdb_84711,CC1C=CC2COCC12,2.78244,1.55606,1.13668,1.5984,82.42,-0.2417,0.0201,0.2618,1125.6688,0.185391,-387.108138,-387.10025,-387.099306,-387.140582,31.208,-2049.5115374631,-2063.2263741671,-2075.081274195,-1907.2445795101
gdb_82588,CC1C2CC3C(C)C1C23,2.10853,1.92324,1.47224,0.1832,88.09,-0.2531,0.0778,0.3309,1056.8843,0.207542,-351.120608,-351.112448,-351.111504,-351.152705,33.401,-2193.669807542,-2208.9916947951,-2222.032586833,-2038.0701658661
gdb_58214,CC(O)C(O)C(O)C#C,2.78882,1.02958,0.87469,1.809,73.64,-0.2567,0.0193,0.2761,1363.0061,0.155089,-460.113967,-460.103216,-460.102272,-460.149646,39.308,-1780.1602018121,-1790.300119743,-1800.9690277611,-1652.782149902
gdb_117958,CNC(=O)C(O)COC,1.95333,1.2228,0.78926,4.2296,73.65,-0.2505,0.0267,0.2771,1467.8178,0.169151,-477.444854,-477.434177,-477.433233,-477.481522,36.844,-1838.8479810371,-1849.922259869,-1861.184163892,-1705.096947723
gdb_26048,NC(C#N)C1=NC=CO1,3.26461,1.20813,1.04613,2.9745,67.57,-0.2619,-0.0225,0.2394,1132.2591,0.10273,-432.894513,-432.886592,-432.885648,-432.928077,28.146,-1470.332653134,-1477.805030306,-1485.508958299,-1374.642550706
gdb_12404,OC1CCCOC1=O,3.05054,2.14972,1.33722,3.8428,60.63,-0.266,-0.0023,0.2637,889.9596,0.13195,-420.919865,-420.912699,-420.911754,-420.951352,27.092,-1562.5501207561,-1572.273372711,-1581.163292714,-1455.039631295
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_107660,CCC12CC1COCO2,3.11666,1.29076,1.0846,1.544,77.88,-0.2357,0.0751,0.3108,1201.6518,0.183311,-424.212903,-424.204355,-424.203411,-424.245986,33.149,-1978.5766650851,-1991.8767183401,-2003.7316183681,-1836.4546617111
gdb_63562,CC1(C)NC11COC1=O,2.66729,1.44426,1.12389,3.2547,73.05,-0.2657,-0.0047,0.261,1124.6505,0.146541,-439.094044,-439.085239,-439.084294,-439.127278,32.767,-1755.730021424,-1766.2025191251,-1776.277803629,-1633.451107648
gdb_131139,c1c([nH]nn1)C2(CC2)O,3.82268,1.23521,1.02822,4.5898,70.77,-0.2436,0.0015,0.2451,1132.0544,0.125524,-434.046649,-434.038962,-434.038018,-434.079379,29.271,-1565.4567424441,-1574.8530622101,-1583.742982213,-1455.8723357381
gdb_80071,CC1C2C=CC3CC3C12,2.4345,1.72222,1.46162,0.3356,87.05,-0.2215,0.0232,0.2447,1030.2896,0.185528,-349.941716,-349.934098,-349.933154,-349.973295,31.676,-2081.756087428,-2095.6409790711,-2107.495879099,-1939.2023578621
gdb_36364,C#CCC1OC1C1CO1,3.82532,0.94089,0.85557,2.4073,74.91,-0.2587,0.0491,0.3078,1362.3601,0.133386,-421.740119,-421.731248,-421.730304,-421.774562,32.174,-1682.5856898571,-1692.128846729,-1701.611762737,-1568.059022267
gdb_2710,CCOCCC=O,14.53074,0.83785,0.82172,2.9148,63.13,-0.2534,-0.025,0.2284,1367.0336,0.145428,-346.857432,-346.848635,-346.847691,-346.891883,28.869,-1563.5541351561,-1573.142472676,-1582.626643702,-1453.915762676
gdb_102850,COC(CC=O)CC#N,3.13284,0.83519,0.7088,1.4643,73.85,-0.2566,-0.0349,0.2217,1547.2109,0.144194,-439.095863,-439.085421,-439.084477,-439.133178,34.843,-1756.8714602951,-1766.3167257631,-1776.392637776,-1637.153410748
gdb_114528,OCC1CN2CC(O)C12,2.56301,1.36129,1.04672,2.8589,74.41,-0.2109,0.0523,0.2632,1188.1751,0.17129,-440.217915,-440.209036,-440.208092,-440.251758,33.391,-1833.117568849,-1845.3207363721,-1856.582640395,-1697.849846282
gdb_90975,OC1CC2C3CC2(C1)O3,3.42016,1.40787,1.33889,2.9403,74.84,-0.2309,0.0647,0.2956,1020.1453,0.160254,-422.935236,-422.9279,-422.926955,-422.966973,30.258,-1804.680743496,-1816.9642321711,-1827.63251268,-1675.08507478
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_88173,CC1OCCC11CN1C,2.48231,1.38881,1.19423,1.303,82.16,-0.2266,0.0795,0.3062,1181.4738,0.194205,-404.324161,-404.315027,-404.314083,-404.359068,34.887,-2036.1211229121,-2049.942008637,-2062.38990467,-1888.406131821
gdb_75060,CC1=CCC(=O)C11CN1,2.30294,1.84392,1.12063,4.1612,79.49,-0.2298,-0.0221,0.2076,1090.5645,0.147442,-401.958921,-401.950566,-401.949622,-401.99191,31.726,-1807.61497558,-1818.37047984,-1828.446391853,-1685.4383457711
gdb_130023,c12c(non1)oc(n2)N,5.48244,1.38857,1.10823,6.5884,60.1,-0.2574,-0.0492,0.2082,963.2598,0.067638,-484.822034,-484.815706,-484.814762,-484.852613,24.275,-1139.91402413,-1145.719109889,-1151.644049867,-1061.843119404
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_35421,N#CC1CC2N=COC12,2.92213,1.61732,1.33493,4.0137,68.19,-0.2653,-0.0009,0.2644,956.1394,0.115101,-416.820773,-416.81378,-416.812836,-416.852909,26.186,-1572.664310818,-1581.608196595,-1589.905120593,-1469.700751571
gdb_99284,COC(=O)NCC(C)O,4.22378,0.70353,0.63559,2.576,74.03,-0.2447,0.063,0.3077,1793.3031,0.168688,-477.466329,-477.455359,-477.454414,-477.503965,37.674,-1852.323736812,-1863.214155507,-1874.475432021,-1719.1801322101
gdb_77329,CN1C(CNC1=O)C#N,2.52536,1.50523,1.15041,4.2767,69.6,-0.2595,0.0106,0.2702,1074.3299,0.126123,-434.124762,-434.116325,-434.115381,-434.158097,30.244,-1614.473352961,-1623.3990409771,-1632.28896098,-1505.2685892
gdb_44084,O=C1CC23CCC2OC13,3.78121,1.43108,1.18926,3.8025,72.19,-0.2311,-0.0368,0.1943,1033.3744,0.13586,-421.784724,-421.777485,-421.776541,-421.816486,28.442,-1710.5757288021,-1721.1429803621,-1730.62589637,-1594.366709583
gdb_71116,CC12CC3C(O1)C3C=C2,2.94052,1.91883,1.63986,1.2071,78.22,-0.2234,0.0179,0.2413,910.5012,0.161502,-385.902272,-385.895455,-385.894511,-385.932779,29.435,-1920.671389583,-1933.2811829381,-1943.950090956,-1790.559908469
gdb_89303,CC1OC2(C)CN(C)C12,1.95682,1.83313,1.13315,1.9646,83.4,-0.2094,0.0798,0.2892,1188.624,0.192369,-404.313011,-404.303548,-404.302604,-404.34673,35.99,-2029.1243975621,-2042.738832826,-2055.186728859,-1880.663925779
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_50706,O=CC1OCCN2CC12,2.93738,1.45631,1.14311,2.4649,72.87,-0.2308,-0.0243,0.2066,1084.4763,0.148213,-439.053632,-439.045785,-439.04484,-439.086403,29.592,-1730.3711277161,-1741.444779039,-1751.520063543,-1607.8016772731
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_80676,CC1C2OC(C3CC3)C12,3.20559,1.13066,1.04549,1.5061,83.01,-0.2297,0.084,0.3137,1268.2192,0.182702,-387.032164,-387.023679,-387.022735,-387.065441,33.059,-2001.8371686971,-2015.177382528,-2027.032282556,-1860.092925741
gdb_127014,CCOc1conc1C,3.19538,1.05974,0.80787,3.801,75.19,-0.2273,0.0012,0.2285,1412.5431,0.146332,-439.079304,-439.070146,-439.069201,-439.113919,32.573,-1746.4805387641,-1756.731525788,-1766.806810292,-1625.0682149171
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_44994,O=C1CN2CC2(C1)C#C,3.66478,1.21747,1.0468,1.5797,75.83,-0.2381,-0.0316,0.2066,1132.111,0.123134,-400.712287,-400.704417,-400.703472,-400.744754,30.505,-1653.192540788,-1662.475281425,-1671.364573919,-1544.059313053
gdb_83650,CC1N2CCC2C11CO1,2.3885,1.72112,1.26205,2.3131,77.95,-0.2144,0.0728,0.2872,1069.6097,0.170868,-403.079056,-403.070803,-403.069858,-403.112087,31.888,-1882.658149381,-1895.2547650471,-1906.516041561,-1747.136913178
gdb_80493,CC1C2CN(C)C12C#N,2.14193,1.50411,1.25719,4.6987,81.94,-0.2238,0.0078,0.2316,1125.0777,0.158737,-382.038468,-382.029427,-382.028482,-382.071932,33.577,-1845.2604955081,-1856.4740813381,-1867.142361847,-1716.644368341
gdb_57043,OC(C#N)C1OCC1=O,3.31419,1.09276,1.02316,3.2302,62.96,-0.2836,-0.0581,0.2255,1160.5026,0.099045,-473.813569,-473.805147,-473.804203,-473.847397,29.649,-1443.738821714,-1450.896816877,-1458.60074487,-1348.318548156
gdb_75084,CC1=CCC(=O)C2CC12,2.9664,1.38459,1.07297,3.3419,82.08,-0.2233,-0.0099,0.2134,1160.5819,0.159918,-385.922475,-385.914317,-385.913373,-385.955164,31.742,-1933.3489539101,-1945.1172576961,-1955.786165714,-1804.6066974341
gdb_62006,NC(=O)OCC(O)C#N,2.46347,1.24108,1.0761,4.4812,61.7,-0.2861,0.0229,0.309,1153.8545,0.112004,-491.132907,-491.123794,-491.12285,-491.167598,32.327,-1495.179499498,-1502.791811177,-1511.088735175,-1393.307178402
gdb_76078,CN1C(C#N)C1C(N)=O,2.20135,1.57892,1.17496,2.0245,69.83,-0.2578,-0.0102,0.2476,1072.7811,0.123396,-434.072511,-434.06331,-434.062366,-434.107363,32.851,-1581.685380202,-1590.131651342,-1599.021571345,-1473.432547594
gdb_7449,CC([NH3+])C(O)C([O-])=O,3.01199,1.70444,1.14659,5.2593,60.91,-0.2675,0.0164,0.2839,1017.3947,0.141865,-438.177357,-438.168966,-438.168022,-438.210057,31.325,-1575.181876926,-1585.0243555911,-1594.5078991081,-1461.4389680771
gdb_95592,OC1COC=NCC=C1,2.56659,1.49479,1.064,1.6867,74.22,-0.2388,-0.0113,0.2275,1127.5878,0.149182,-439.067824,-439.059539,-439.058595,-439.100952,31.332,-1739.276735444,-1750.075537825,-1760.1514498381,-1616.931305714
gdb_35904,C#CC1OCCN2CC12,3.16057,1.41302,1.09492,0.3108,77.9,-0.2245,0.0283,0.2528,1111.8222,0.148273,-401.87512,-401.867217,-401.866273,-401.907536,30.825,-1755.029093871,-1766.068232199,-1776.144144212,-1632.492901405
gdb_113300,OCC1OC1(C=O)C=O,2.27531,1.20298,0.87837,1.9711,64.45,-0.2627,-0.0677,0.195,1277.2712,0.10839,-494.877146,-494.867823,-494.866879,-494.912156,31.927,-1495.5622799881,-1503.043442286,-1511.340366284,-1394.2503244291
gdb_72527,CC12CCC(CC1)C=C2,2.5373,1.61877,1.59887,0.1729,88.44,-0.2363,0.028,0.2644,1038.8779,0.20945,-351.189924,-351.182089,-351.181144,-351.221458,33.065,-2237.1662213861,-2252.6920490641,-2265.732313593,-2081.213292143
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_70883,CC12CC3(O)CC1C23C,2.41323,1.58075,1.37921,0.8517,83.13,-0.225,0.0786,0.3036,1083.1142,0.181081,-387.054179,-387.045025,-387.044081,-387.087233,35.526,-2015.651779332,-2028.5721896421,-2040.42708967,-1873.7676018691
gdb_1745,CC1(CC=O)CO1,5.38124,1.68668,1.51119,2.8268,57.56,-0.2509,-0.0266,0.2243,825.5781,0.122278,-345.645239,-345.637564,-345.636619,-345.677638,26.706,-1430.743737833,-1439.259034963,-1447.55658647,-1333.188678657
gdb_132577,Cc1cc(c(cn1)F)N,3.16772,1.31967,0.93757,3.2414,76.48,-0.2236,-0.0054,0.2182,1188.2458,0.12468,-442.101476,-442.093209,-442.092265,-442.134852,31.052,-1651.905519829,-1660.9385118841,-1669.828431887,-1543.121814607
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_67196,CC12C3CC1C(C#C)C23,2.84066,1.47675,1.20241,0.9394,85.41,-0.2387,0.0554,0.2941,1099.1977,0.158826,-348.67506,-348.666941,-348.665997,-348.707403,32.262,-1914.769667438,-1926.5630715841,-1937.231979602,-1786.0663165201
gdb_35712,N#CC1CCC1C1CC1,2.41611,1.28264,0.95977,3.9547,83.44,-0.2794,0.0321,0.3116,1282.5525,0.17193,-366.006943,-365.998245,-365.997301,-366.040965,32.596,-1974.082445627,-1986.400447297,-1997.66235132,-1839.4390945151
gdb_27233,CC1=C2CCN2C(=N)O1,2.19806,1.96159,1.0708,3.947,78.77,-0.1859,0.0272,0.2131,1107.5776,0.136964,-418.001818,-417.993853,-417.992909,-418.034367,29.961,-1685.9290578091,-1696.0401103261,-1705.523026334,-1569.853698007
gdb_123258,CCOCCCCCO,9.8817,0.36141,0.35403,2.2199,88.34,-0.2486,0.0798,0.3284,3074.3055,0.226357,-426.621437,-426.609405,-426.608461,-426.660436,41.072,-2234.2501870631,-2248.9182099381,-2263.145093986,-2069.0986033891
gdb_58227,CC(C)C(C)C1(C)CO1,2.41727,1.14223,1.05849,1.6742,88.16,-0.2588,0.0784,0.3372,1357.1323,0.226434,-389.483322,-389.472391,-389.471446,-389.519147,41.225,-2284.2576342911,-2299.6171720841,-2313.843428623,-2117.370360723
gdb_80410,CC1C2CC(C)(O2)C1=O,2.48855,1.74739,1.30964,2.591,75.1,-0.227,-0.0161,0.2109,1042.7657,0.158398,-423.034435,-423.025948,-423.025004,-423.067185,32.525,-1866.929008787,-1878.4902346031,-1889.1591426211,-1737.9690066881
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_103398,COC1(C)C2CN2C1=N,2.34524,1.55054,1.40345,1.3517,76.8,-0.2368,0.0033,0.2401,1059.0184,0.158002,-419.155094,-419.146073,-419.145129,-419.188482,33.741,-1781.7685073791,-1792.9940158801,-1803.662923898,-1652.8486658561
gdb_99714,CC(=O)C(CO)C(N)=O,1.95778,1.43603,0.96405,4.2017,68.84,-0.2554,-0.0276,0.2278,1245.0807,0.145102,-476.273326,-476.263028,-476.262084,-476.309502,36.283,-1731.5552371991,-1741.0902364541,-1751.1661484671,-1610.866431229
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_121314,CCCN1CCCC1=O,3.05261,0.9913,0.80614,3.5923,83.78,-0.2306,0.0388,0.2694,1506.2373,0.195479,-404.409482,-404.399877,-404.398933,-404.444933,34.73,-2089.6608183011,-2103.1861472871,-2115.63404332,-1942.287192106
gdb_56197,CC(=O)OCC1CCC1,4.59728,0.71728,0.65559,2.06,80.34,-0.2645,0.02,0.2844,1754.4808,0.18121,-424.258668,-424.248686,-424.247742,-424.295851,34.819,-2007.2946144701,-2019.694819819,-2031.549719847,-1867.745397996
gdb_125356,Cc1cnnn1CC=O,3.12607,1.1953,0.93782,3.091,71.64,-0.2577,-0.0514,0.2062,1211.1795,0.123527,-434.075484,-434.066837,-434.065893,-434.110223,29.829,-1583.550964459,-1592.344875585,-1601.234795588,-1475.227223334
gdb_22597,CC1C2NC1(C)C2=NO,2.85515,1.22479,1.02937,0.5521,81.43,-0.2275,0.0263,0.2539,1232.8909,0.15797,-419.094943,-419.085802,-419.084858,-419.12838,34.585,-1744.0232135201,-1755.1734209411,-1765.842328959,-1615.1341199381
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_87080,CC1OC1(C)C#CC#C,4.43357,0.71095,0.66943,1.9215,93.95,-0.2426,-0.0252,0.2174,1694.7172,0.131672,-384.624314,-384.614358,-384.613414,-384.659306,35.95,-1746.5928628751,-1755.455799991,-1764.938715999,-1632.666721398
gdb_92368,CC1CC2OCC1(C)O2,2.14214,1.91445,1.496,1.9147,76.3,-0.2471,0.0769,0.324,1018.8884,0.183742,-424.248816,-424.240618,-424.239674,-424.281132,32.679,-2001.112395802,-2014.632077207,-2026.486977235,-1858.509093025
gdb_65914,C1C(CO1)(C(=O)C=O)O,2.55022,1.38393,1.21749,1.541,61.97,-0.2547,-0.1001,0.1546,1057.5792,0.108679,-494.876416,-494.867206,-494.866262,-494.911258,31.365,-1495.1041984181,-1502.656269233,-1510.953193231,-1393.6868213471
gdb_58439,CC(C)C1(O)C2CCC12,2.42793,1.30051,1.24212,1.2934,84.85,-0.2406,0.0681,0.3087,1208.011,0.204644,-388.262969,-388.253339,-388.252395,-388.296771,37.645,-2146.326763528,-2160.725585042,-2173.76647708,-1991.541001025
gdb_52512,CC#CC(=O)C(C)(C)O,2.83162,0.9391,0.83692,2.7685,83.24,-0.2503,-0.0479,0.2024,1495.1788,0.153856,-423.022903,-423.011551,-423.010607,-423.06185,39.028,-1859.6925749991,-1869.45598753,-1880.124895548,-1734.621246173
gdb_40090,C1CC11CC2CCCC12,3.25315,1.30622,1.10263,0.2205,89.05,-0.26,0.0779,0.3379,1207.4189,0.208375,-351.148063,-351.140018,-351.139074,-351.181545,32.672,-2210.898067137,-2226.2921179251,-2239.333009963,-2056.1675254261
gdb_48041,C#CCCCC#CC=O,7.99592,0.42981,0.41097,3.4028,87.6,-0.2656,-0.0606,0.205,2473.5462,0.132176,-384.637814,-384.627371,-384.626427,-384.67591,34.925,-1755.064234375,-1763.6215746081,-1773.104490616,-1643.085880834
gdb_41280,C1CC23OC4CC12CC34,2.81766,2.05609,1.84082,1.4508,77.81,-0.2171,0.0823,0.2993,863.0781,0.161682,-385.811554,-385.805235,-385.804291,-385.841717,27.701,-1863.7450281211,-1876.667320958,-1887.336228976,-1733.417683911
gdb_18887,C1C2OC3CN1CC23,3.46218,2.71746,2.53292,1.5164,65.3,-0.2095,0.0798,0.2892,668.6385,0.147085,-363.840745,-363.835575,-363.834631,-363.869641,22.639,-1637.3065229441,-1649.171463116,-1658.655006633,-1521.688617203
gdb_104614,CCC1(CC1)OC(C)C,2.0999,1.26721,0.90741,1.0446,89.43,-0.2409,0.0795,0.3204,1437.7661,0.225884,-389.484275,-389.473265,-389.472321,-389.520505,41.178,-2284.8556503681,-2300.1656149501,-2314.392498998,-2118.2225179451
gdb_107644,CCC12CC1COC=N2,3.35333,1.29481,1.0853,1.9045,79.91,-0.2304,0.0199,0.2503,1178.9504,0.171994,-403.154937,-403.146498,-403.145554,-403.187961,32.283,-1930.2741598101,-1942.7540588021,-1954.015962825,-1794.748531044
gdb_2871,C1CC=C(C1)C#N,7.19321,1.80896,1.49248,4.536,65.88,-0.2596,-0.039,0.2206,790.5964,0.11553,-287.478272,-287.471971,-287.471027,-287.508562,22.929,-1450.717976812,-1459.207546073,-1466.912729084,-1358.728922466
gdb_338,OC(C=O)C#N,7.04619,2.65258,2.11311,2.9799,40.49,-0.3073,-0.0733,0.234,547.2998,0.059833,-321.233569,-321.227582,-321.226638,-321.263248,19.861,-928.346227235,-932.588188075,-937.32901857,-871.330759495
gdb_94948,CC1CCC2N1CC2=O,3.37809,1.30805,1.12755,2.4929,78.44,-0.2285,-0.0247,0.2038,1140.4228,0.171741,-403.158252,-403.150088,-403.149144,-403.191054,31.752,-1932.354352145,-1945.006816112,-1956.268720135,-1796.6894163811
gdb_14918,C#CC1OCCCO1,4.74763,1.52899,1.22772,1.9792,67.03,-0.2651,0.0357,0.3009,969.5627,0.130732,-383.699595,-383.692384,-383.69144,-383.730904,27.631,-1561.004566089,-1570.700207648,-1579.59075516,-1453.638403698
gdb_108303,OCC12COC1C(=O)O2,2.81916,1.4287,1.10057,2.9056,61.15,-0.2664,-0.0207,0.2457,1071.0922,0.111973,-494.88214,-494.874305,-494.873361,-494.915027,28.651,-1498.6960599341,-1507.110955624,-1515.4078796221,-1396.0519027681
gdb_58982,C[NH+](C)C1=CC(=O)O[CH-]1,3.99002,1.01495,0.87424,13.4232,78.52,-0.1282,0.0019,0.1301,1325.6611,0.1472,-439.040257,-439.031182,-439.030238,-439.074152,33.751,-1721.978194841,-1732.2812651121,-1742.357177125,-1600.1140645141
gdb_69939,CC12NC1C1OCC1=C2,4.04724,1.37819,1.20443,2.5531,78.17,-0.2326,-0.0028,0.2298,1062.6569,0.14861,-401.879719,-401.872277,-401.871333,-401.911265,29.648,-1757.915007762,-1769.243427739,-1779.319339752,-1634.832882466
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_39333,C1C2COC3CCCC123,2.75754,1.76186,1.29843,1.6206,81.06,-0.2392,0.0858,0.3249,1039.4198,0.186001,-387.101324,-387.093952,-387.093008,-387.133011,30.155,-2045.235691137,-2059.274322485,-2071.129222513,-1902.493708871
gdb_56574,CC(C#C)C(O)C1CO1,3.61799,0.98314,0.89936,1.8814,77.33,-0.2534,0.0545,0.3079,1339.2381,0.156591,-422.965508,-422.955807,-422.954863,-423.000123,35.912,-1823.6766959441,-1834.4761258341,-1845.145033852,-1695.88699813
gdb_95070,OC1CCC2CC(C1)O2,2.75601,1.48618,1.18024,1.6398,76.95,-0.2406,0.0745,0.3151,1108.8797,0.185126,-424.223551,-424.215725,-424.214781,-424.255405,32.006,-1985.2583809171,-1999.0114956701,-2010.866395698,-1842.3651689821
gdb_110686,COC1C2C3COC2C13,4.94774,1.11262,1.06647,1.5413,75.34,-0.2344,0.0935,0.328,1181.0468,0.160359,-422.966005,-422.958521,-422.957577,-422.998128,29.205,-1823.9885679171,-1836.1791852601,-1846.848093278,-1694.635117675
gdb_96946,CN=C1OC2C3CC1C23,4.10949,1.34122,1.19713,2.5498,78.14,-0.2358,0.0283,0.2641,1079.9389,0.149309,-401.926743,-401.919348,-401.918404,-401.958885,28.736,-1787.422990978,-1798.780903878,-1808.856815891,-1664.714861046
gdb_50491,O=CC1CC(CO1)C#C,3.5124,1.01588,0.85472,1.8613,74.79,-0.2489,-0.0332,0.2157,1319.391,0.134357,-421.802689,-421.793914,-421.79297,-421.837164,31.648,-1721.8489279871,-1731.452325723,-1740.9352417311,-1607.342340685
gdb_94169,CC1CCC1(O)C(N)=O,2.45885,1.4132,1.17404,3.04,74.92,-0.239,0.0365,0.2755,1150.0267,0.169641,-440.317003,-440.307147,-440.306202,-440.352128,36.894,-1895.2961806411,-1906.886271871,-1918.147548385,-1760.832924612
gdb_10339,CCC(CC)C(=O)N,2.17762,1.57986,1.1397,3.2983,75.11,-0.2399,0.0365,0.2764,1175.859,0.186933,-366.312956,-366.302437,-366.301493,-366.349456,36.57,-1932.9379355151,-1945.0005410221,-1956.856068559,-1795.3496846661
gdb_70580,CC12OC1CCC1NC21,2.55693,1.70655,1.35856,2.9126,77.71,-0.2409,0.0717,0.3126,1036.8881,0.17268,-403.123046,-403.11528,-403.114336,-403.1548,31.517,-1910.2622702911,-1923.16448284,-1934.426386863,-1773.9397050951
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_3938,c1cnnc(n1)O,6.14313,2.97908,2.00619,3.6923,50.41,-0.2417,-0.0763,0.1654,573.8035,0.069134,-355.510313,-355.5053,-355.504356,-355.539069,18.507,-1037.282417144,-1043.024124494,-1048.357323485,-970.200450026
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_38833,C1C2C3OCC(CN12)O3,2.74388,1.98265,1.71877,1.3163,69.32,-0.2263,0.0781,0.3045,872.4162,0.151314,-439.05564,-439.049161,-439.048216,-439.08629,26.798,-1731.6311657881,-1743.5632494231,-1753.638533927,-1607.7307687561
gdb_106097,OCC12C3CC1C(=O)N23,2.52482,1.71882,1.28059,4.1049,68.29,-0.2522,-0.001,0.2511,998.0181,0.124618,-437.837552,-437.829964,-437.82902,-437.87007,28.739,-1595.1216029101,-1604.5806735761,-1613.470593579,-1485.764354462
gdb_50121,O=CC1CC2(NC12)C#N,5.86827,0.89557,0.84376,1.0645,73.03,-0.2504,-0.0435,0.207,1296.546,0.112402,-416.778584,-416.770568,-416.769624,-416.811819,29.023,-1546.1903336171,-1554.492277687,-1562.789201685,-1443.9164067611
gdb_98747,COC(=O)C1OC1C=O,2.47915,1.36629,1.10833,1.3448,63.24,-0.2677,-0.0534,0.2143,1124.1419,0.109099,-494.900482,-494.8912,-494.890256,-494.936504,30.754,-1510.2058300121,-1517.7127201791,-1526.0096441771,-1409.5289135611
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_81611,OC1C2CC1N2CC#N,4.66623,1.02348,0.9341,3.8967,73.56,-0.238,0.0215,0.2595,1231.2817,0.135881,-417.924908,-417.916761,-417.915817,-417.958112,30.789,-1637.6673406191,-1647.6641864981,-1657.147102506,-1522.0029992121
gdb_59897,CC(C)NC(=O)CC#N,2.27781,1.00062,0.82378,1.4109,77.89,-0.2648,0.0143,0.2791,1473.5603,0.157483,-419.267949,-419.257549,-419.256605,-419.305591,36.264,-1852.586035574,-1862.946209164,-1873.615117182,-1726.335617337
gdb_105480,CC(=O)C1(CCC1)CO,1.96779,1.49086,1.17961,2.4723,78.23,-0.2385,-0.0088,0.2297,1189.0992,0.180653,-424.233008,-424.223064,-424.22212,-424.26818,36.468,-1991.19273353,-2003.616784221,-2015.471684249,-1850.381596457
gdb_80773,OC1C2CC(OC=N)C12,3.41337,1.10557,0.97595,4.1722,74.41,-0.2516,0.0147,0.2663,1241.7631,0.147377,-439.044302,-439.03579,-439.034846,-439.078167,31.663,-1724.5164687461,-1735.172826584,-1745.248738597,-1602.6335131491
gdb_73074,OC12COC1C2OC=N,3.52672,1.12976,1.00222,2.3778,67.05,-0.2459,0.0233,0.2692,1185.3199,0.12259,-474.951872,-474.943394,-474.94245,-474.98549,30.794,-1530.1825790271,-1539.082539174,-1547.972459177,-1421.2595668071
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_61688,CC(CC=O)(C#C)C#N,2.24647,1.18187,0.96433,3.2503,75.65,-0.2664,-0.0445,0.2219,1255.6283,0.120045,-400.730167,-400.72021,-400.719266,-400.76551,34.872,-1664.4124017081,-1672.385531062,-1681.275451065,-1557.083889857
gdb_84277,CC1N=C2NCC2C1O,3.14288,1.47362,1.18889,1.6254,76.86,-0.2319,0.019,0.2509,1081.5229,0.160905,-419.183937,-419.175858,-419.174914,-419.216186,31.848,-1799.867749466,-1811.684371445,-1822.353279463,-1670.233175192
gdb_88347,CC1CC1C(C#C)C#C,2.10865,1.31417,0.89355,0.8682,87.12,-0.2591,0.0364,0.2955,1336.3757,0.155818,-348.667882,-348.657889,-348.656945,-348.702991,37.04,-1910.2654078361,-1920.8828601161,-1931.551768134,-1783.2977468121
gdb_113588,OCC1CC11CCCC1,3.86768,0.89931,0.82383,1.4393,86.16,-0.2567,0.0766,0.3333,1487.3764,0.206864,-388.288179,-388.278843,-388.277899,-388.323152,35.441,-2162.1462654181,-2176.7295745781,-2189.770466616,-2008.095315954
gdb_45311,O=C1CC2OC=NC2C1,3.20263,1.48867,1.27644,2.8328,67.53,-0.2417,-0.0257,0.2161,991.3181,0.126305,-437.933694,-437.926683,-437.925739,-437.966096,26.69,-1655.4515731881,-1665.272716547,-1674.16263655,-1546.021533696
gdb_42861,O=C1C2OC1C=CC=C2,2.54529,1.82775,1.57798,1.7761,71.62,-0.2243,-0.0694,0.1548,902.749,0.1139,-420.618369,-420.611572,-420.610628,-420.649499,26.752,-1606.529089021,-1615.596594071,-1623.893518069,-1503.294445886
gdb_96281,CC1CCOCC(=N)O1,2.07197,1.70148,1.01317,3.6231,77.36,-0.2544,0.0224,0.2768,1201.2139,0.171889,-440.29189,-440.283209,-440.282265,-440.325351,32.979,-1879.5375471241,-1891.864961429,-1903.126865452,-1744.0301161191
gdb_36331,C#CCC1CC(O1)C#N,4.85483,0.8075,0.73495,4.26,75.66,-0.2696,-0.0018,0.2678,1483.3819,0.122721,-400.704256,-400.695407,-400.694463,-400.738908,31.581,-1648.1530160091,-1656.8214253351,-1665.711345338,-1540.3908954391
gdb_48021,O=CC#CC1OCC=C1,4.58989,0.72955,0.70044,4.4187,79.3,-0.2587,-0.0627,0.1961,1585.7118,0.111218,-420.594294,-420.585725,-420.584781,-420.629459,29.234,-1591.421809846,-1599.377368948,-1607.674292946,-1490.7191655261
gdb_49830,C1CC12C(=O)CN2C=O,2.66724,1.37692,0.98546,2.8387,73.23,-0.2466,-0.0445,0.2021,1162.1656,0.122718,-437.891405,-437.882959,-437.882015,-437.925984,30.205,-1628.9148450871,-1637.835513031,-1646.725433034,-1520.850892688
gdb_1649,CC(=O)C(=O)NC,5.11237,1.89815,1.40836,1.2761,55.88,-0.2399,-0.0604,0.1795,841.0664,0.111623,-361.76802,-361.75979,-361.758846,-361.801165,27.253,-1359.185749018,-1366.4635984,-1374.168781411,-1268.476185523
gdb_61057,CC1OCC1C(O)C=O,3.01512,1.10663,0.86839,0.9824,72.5,-0.2512,-0.0444,0.2068,1317.0285,0.156998,-460.148982,-460.139541,-460.138597,-460.184088,33.819,-1802.1324294471,-1813.094384168,-1823.763292186,-1674.3948148801
gdb_71918,CC12CN3CC(C13)C2=O,2.54992,1.97228,1.40923,1.4891,75.09,-0.2255,-0.0224,0.2031,959.3419,0.148241,-401.906376,-401.898857,-401.897913,-401.93814,29.473,-1774.6425151751,-1785.9226169591,-1795.998528972,-1651.697186841
gdb_70158,OC12CC1N=COCC2,2.67495,1.64116,1.20162,2.8225,73.16,-0.226,0.0251,0.2511,1042.0686,0.148762,-439.068659,-439.060802,-439.059858,-439.100826,30.917,-1739.8007054591,-1750.8680816921,-1760.9439937051,-1616.85223958
gdb_38281,C1C2CC1C1=C2CCC1,3.57477,1.4308,1.24029,0.0749,88.17,-0.1988,0.0316,0.2305,1096.5919,0.186625,-349.933273,-349.926186,-349.925242,-349.964792,29.242,-2076.458028941,-2090.676127863,-2102.531027891,-1933.866648835
gdb_113914,[NH3+]CC1CC1CC([O-])=O,2.61488,1.21412,0.99651,6.7048,75.02,-0.2374,0.0374,0.2747,1246.0875,0.172693,-440.302592,-440.29371,-440.292766,-440.336243,33.713,-1886.2531484421,-1898.4544334381,-1909.716337461,-1750.8649441471
gdb_105900,CCC12C(O)C3C1CC23,2.10371,1.75247,1.18395,1.4413,82.34,-0.2477,0.0716,0.3193,1135.721,0.182298,-387.019618,-387.01105,-387.010106,-387.052715,33.494,-1993.964440783,-2007.2525713671,-2019.107471395,-1852.107246207
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_58251,CC(O)C(C)C1CN1C,2.46873,1.09573,0.92049,1.7278,85.51,-0.2233,0.0687,0.2919,1414.7968,0.215075,-405.516604,-405.505698,-405.504754,-405.552359,40.527,-2156.538217485,-2171.02426275,-2184.658150793,-1995.9843922541
gdb_103905,CCC1(O)CC1OC=N,2.64871,0.98077,0.86153,3.0403,78.06,-0.2506,0.0203,0.2708,1438.4231,0.16798,-440.263999,-440.253747,-440.252803,-440.299976,36.783,-1862.0356936051,-1873.377291271,-1884.639195294,-1728.107075244
gdb_47664,C1C=CCOCC(=O)N1,2.41263,1.59245,1.09924,4.3522,73.99,-0.2346,-0.0174,0.2172,1108.1845,0.149605,-439.095995,-439.08795,-439.087006,-439.128784,30.789,-1756.9542914831,-1767.903696024,-1777.979608037,-1634.396136202
gdb_99268,CCC(=O)NCC(C)C,4.13516,0.67167,0.66303,3.3626,87.66,-0.2408,0.0371,0.2779,1881.018,0.215398,-405.601628,-405.590083,-405.589139,-405.639918,40.869,-2209.891542701,-2223.976609715,-2237.610497758,-2050.9284527851
gdb_58291,CC(O)C([NH3+])CC([O-])=O,3.03219,0.90674,0.73322,7.8417,72.21,-0.2423,0.0338,0.2761,1527.5215,0.169742,-477.458562,-477.448447,-477.447503,-477.49398,37.074,-1847.4498744091,-1858.876813299,-1870.138717322,-1712.914454845
gdb_24132,c1cnc([nH]1)CN2CC2,5.03776,0.95494,0.88926,2.9903,78.54,-0.2131,0.037,0.2501,1331.1674,0.150283,-398.135412,-398.127554,-398.12661,-398.168714,29.475,-1757.48955666,-1768.556305384,-1778.632217397,-1635.1491470021
gdb_24807,C#Cc1cc(=O)cco1,3.67696,1.22894,0.92108,3.8678,78.44,-0.2405,-0.0628,0.1778,1163.1928,0.089261,-419.436237,-419.428921,-419.427977,-419.46817,27.618,-1492.5822397471,-1499.5469621381,-1506.657894126,-1403.222448111
gdb_67860,CC12C=CCC1CC2=O,2.54317,1.6081,1.35361,2.8502,80.94,-0.2265,-0.0203,0.2063,1040.0992,0.15929,-385.919637,-385.911488,-385.910544,-385.952225,31.62,-1931.5680833681,-1943.3420347351,-1954.010942753,-1802.7624484831
gdb_13423,CC#CC1C(C)N1C,3.38424,1.20115,1.10865,1.6528,81.71,-0.2125,0.0435,0.256,1199.5028,0.162864,-327.876211,-327.866358,-327.865414,-327.912354,33.968,-1795.8949899871,-1806.5990385091,-1817.268574036,-1671.7097038691
gdb_17562,OC12CC1CC21CC1,3.19714,2.09396,1.64257,1.3634,72.04,-0.2278,0.0758,0.3035,855.2871,0.153832,-347.755738,-347.748467,-347.747523,-347.786701,29.351,-1732.568036725,-1744.003760741,-1754.080300263,-1611.8698181201
gdb_116785,COC=NCC1CC1O,3.05737,0.84774,0.74732,3.8478,79.26,-0.237,0.0323,0.2693,1583.7645,0.168504,-440.249246,-440.238848,-440.237904,-440.286151,36.091,-1852.7780533281,-1864.02803468,-1875.289938703,-1719.4317633191
gdb_116949,CC(C)CC#CCCO,5.0242,0.46752,0.45175,1.4951,92.32,-0.2424,0.0591,0.3015,2498.4595,0.202845,-388.272625,-388.260907,-388.259963,-388.312763,40.757,-2152.3859904321,-2165.4745731541,-2178.515465192,-2001.5761249531
gdb_49690,O=CC1C2CNC12C#N,2.55919,1.30868,1.01346,4.4372,72.74,-0.2431,-0.0428,0.2003,1153.4131,0.112621,-416.77239,-416.764398,-416.763454,-416.805428,29.133,-1542.303542871,-1550.620547157,-1558.917471155,-1439.9059967421
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_68396,OC12CN(C1)CC1NC21,2.54622,1.99717,1.44566,1.3356,73.76,-0.21,0.0712,0.2811,944.9231,0.162189,-419.148207,-419.141172,-419.140228,-419.179009,29.946,-1777.4468528961,-1789.918594271,-1800.587502289,-1646.904273099
gdb_89654,CC12NC1(CC2O)C#N,2.99901,1.29906,1.07668,2.3435,74.69,-0.2564,0.0046,0.261,1132.193,0.135798,-417.984132,-417.975574,-417.97463,-418.017172,32.244,-1674.830933635,-1684.5698733151,-1694.052789323,-1559.0636807521
gdb_50856,C1CC1OC(=O)NC=N,5.78156,0.77618,0.72184,4.0305,73.65,-0.2542,-0.0013,0.253,1560.3587,0.135356,-455.16256,-455.153409,-455.152465,-455.198006,32.085,-1650.120256724,-1659.486456058,-1668.969372066,-1535.606766823
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_96322,CC1OCOCC(C)=C1,2.18448,1.50018,0.94114,2.0864,82.4,-0.2399,0.0152,0.2551,1294.0597,0.18221,-424.22892,-424.219736,-424.218792,-424.263322,34.498,-1988.6274767381,-2001.528434269,-2013.383334297,-1847.3331577351
gdb_105392,CCC1(CC1O)OC=N,1.98345,1.26163,0.94721,3.397,77.8,-0.2556,0.0228,0.2784,1335.1221,0.168246,-440.263496,-440.253396,-440.252452,-440.298772,36.698,-1861.720056578,-1873.1570356121,-1884.4189396351,-1727.351554408
gdb_53080,CC#CC1=CCN2CC12,4.75716,0.85252,0.762,1.8352,92.23,-0.2121,-0.0175,0.1946,1523.7499,0.147785,-364.774858,-364.766261,-364.765317,-364.809406,31.453,-1828.7896392761,-1839.3939138671,-1849.46982588,-1707.8473196701
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_126899,CCNc1c(nno1)C,3.23774,1.03594,0.79933,5.4487,78.37,-0.2103,-0.0073,0.203,1431.8519,0.145827,-435.256429,-435.24671,-435.245766,-435.292137,33.844,-1696.7529605501,-1706.651287516,-1716.727199529,-1575.6663138741
gdb_90901,OC1CC2C3N2CC13O,2.51441,1.94541,1.43698,3.3568,69.62,-0.2202,0.0562,0.2764,940.1166,0.148728,-439.038455,-439.030944,-439.029999,-439.069886,30.672,-1720.847423623,-1732.13191797,-1742.207202474,-1597.4371111201
gdb_82081,CN1C2CC2C1C(N)=O,2.51175,1.62824,1.18921,3.8598,75.18,-0.2077,0.0229,0.2307,1077.6353,0.159078,-419.186097,-419.177232,-419.176288,-419.219711,33.662,-1801.2231689061,-1812.5465688111,-1823.215476829,-1672.4451444171
gdb_94977,CC1OCC2C3CC12O3,2.7502,1.74964,1.34776,1.2353,75.15,-0.2427,0.0682,0.3109,1000.2719,0.159677,-422.928568,-422.921072,-422.920127,-422.960364,30.105,-1800.4965134841,-1812.679600719,-1823.347881228,-1670.9378677991
gdb_130364,c1c(c(n[nH]1)O)N=CN,3.54687,1.06744,0.82275,5.6726,76.65,-0.1915,-0.0038,0.1878,1311.0067,0.114367,-450.146483,-450.138118,-450.137174,-450.17985,30.984,-1479.499304606,-1487.580993017,-1495.877917015,-1376.6919951
gdb_72064,OC12CN3CC1C23C#N,2.49736,1.7156,1.32418,6.0247,71.56,-0.2497,-0.0028,0.2469,975.0225,0.113271,-416.733939,-416.726569,-416.725624,-416.765705,28.371,-1518.1751943121,-1526.8825091961,-1535.178805685,-1414.9794567351
gdb_93316,CC1COC(=N)C1C#N,2.14986,1.67696,1.13285,4.7863,73.55,-0.2777,-0.0038,0.2739,1102.6321,0.137016,-418.044546,-418.036108,-418.035164,-418.077856,30.926,-1712.7412623611,-1722.555503121,-1732.038419129,-1597.143436908
gdb_10711,CCC1(CO1)C(N)=O,2.48248,2.05254,1.44662,2.0971,64.18,-0.2459,0.0169,0.2627,930.3439,0.140958,-401.021636,-401.012991,-401.012047,-401.054905,31.542,-1614.1414007001,-1623.825119588,-1633.308663105,-1501.0115681441
gdb_111684,CCC1C2CCC(C)C12,2.29494,1.26083,1.09256,0.1744,92.07,-0.2554,0.0781,0.3335,1321.5512,0.230634,-352.366055,-352.356569,-352.355625,-352.400196,36.889,-2347.3473891511,-2363.6143049581,-2377.841189006,-2179.6594140991
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_36423,N#CCC1OC2CC2O1,4.90394,0.99705,0.90719,4.5913,68.77,-0.2659,0.0298,0.2956,1252.1224,0.124308,-437.874063,-437.866313,-437.865369,-437.907099,28.749,-1618.032584009,-1627.389998217,-1636.27991822,-1509.000385223
gdb_41532,C1NC2=NCCCOC12,2.80526,1.66735,1.13935,1.4008,77.87,-0.2209,0.03,0.2509,1080.0375,0.162542,-419.192666,-419.185116,-419.184172,-419.224537,29.792,-1805.345275527,-1817.493849767,-1828.162757785,-1675.473502851
gdb_18636,OC1C2OCC(=O)C12,3.32739,2.06613,1.78266,2.792,57.33,-0.2494,-0.0268,0.2225,768.4236,0.106935,-419.666719,-419.659905,-419.658961,-419.697912,25.528,-1404.0413473561,-1412.208376991,-1419.912932493,-1309.717332021
gdb_72162,CC12CC3CC1CCC23,2.23737,2.07413,1.62424,0.1301,87.6,-0.2676,0.0826,0.3502,992.0992,0.20972,-351.169567,-351.162214,-351.16127,-351.200655,31.646,-2224.392020673,-2240.2203076891,-2253.261199727,-2068.159222416
gdb_128556,COC1=CC(=N)C=NO1,3.963,1.19477,0.92338,2.7557,76.35,-0.2213,-0.0519,0.1694,1206.5149,0.112422,-453.913232,-453.90517,-453.904226,-453.946453,29.164,-1494.0073126861,-1502.2797638331,-1510.576687831,-1391.4685770321
gdb_6470,CC1CC(C)(CO)C1,3.63631,1.2534,1.14746,1.5253,78.13,-0.2542,0.0679,0.3221,1169.9286,0.198982,-350.200217,-350.190833,-350.189889,-350.233907,35.421,-2010.7973697081,-2024.4613781831,-2036.909901725,-1865.068444602
gdb_95167,CC1CCC2OC2(C)C1,2.55516,1.39117,1.03595,1.7612,85.18,-0.2532,0.0828,0.3361,1261.6675,0.206309,-388.310115,-388.301126,-388.300182,-388.343225,35.604,-2175.911302842,-2190.7123576251,-2203.753249663,-2020.6913041111
gdb_81916,CC1C(O)C2NC2C1=O,2.38428,1.73004,1.2347,2.8039,70.85,-0.2383,-0.0242,0.2141,1035.9162,0.148504,-439.08475,-439.076526,-439.075581,-439.117645,31.627,-1749.897952778,-1760.735033208,-1770.810317712,-1627.406313451
gdb_115387,CCC1OCC(O)CO1,3.30692,1.09009,0.96904,1.8558,74.81,-0.2472,0.084,0.3311,1312.9369,0.18269,-461.372802,-461.363683,-461.362739,-461.406657,34.514,-1942.2388739131,-1955.17999202,-1967.034892048,-1800.3452838151
gdb_48793,O=CC12CN1CC21CN1,2.78441,1.48567,1.15821,3.2734,74.16,-0.2403,-0.0481,0.1922,1073.1968,0.135531,-417.930928,-417.92299,-417.922046,-417.96352,30.006,-1641.444944799,-1651.572940059,-1661.055856067,-1525.3965678841
gdb_126654,CCCNc1ncno1,6.34622,0.71832,0.65694,3.7392,75.95,-0.2306,0.0097,0.2402,1695.0674,0.148487,-435.276848,-435.267883,-435.266939,-435.312015,31.514,-1709.566066821,-1719.937535573,-1730.013447586,-1588.139937776
gdb_17487,CC12CN3C(CO1)C23,3.48167,2.509,1.95583,0.7078,66.46,-0.2307,0.0875,0.3182,749.8138,0.143533,-363.819291,-363.812852,-363.811907,-363.849362,26.131,-1623.843944858,-1634.9125761091,-1644.395492117,-1508.963362192
gdb_81821,CC1C2CC2(C)C1C#N,2.10815,1.64195,1.14925,4.2164,83.15,-0.2686,0.0297,0.2982,1154.4316,0.170486,-366.012742,-366.003649,-366.002705,-366.046226,34.378,-1977.7213703181,-1989.7915059331,-2001.053409956,-1842.7404193641
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_6066,CC(=O)CCC(=O)N,5.16998,0.91466,0.82218,2.3498,65.93,-0.2449,-0.0089,0.2359,1370.296,0.139339,-401.063276,-401.05361,-401.052666,-401.099384,32.851,-1640.27087546,-1649.313907659,-1658.797451176,-1528.922540955
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_52688,CC#CC(C)C1CCC1,2.75585,0.86915,0.69041,0.1917,95.21,-0.2385,0.0625,0.301,1717.6139,0.2043,-351.130529,-351.119835,-351.118891,-351.168224,38.061,-2199.8953243311,-2213.6271037781,-2226.667995816,-2047.8084780371
gdb_17571,CC12CC(O1)C1CC21,3.47274,2.39746,1.93951,1.6381,70.42,-0.2473,0.0922,0.3396,774.7378,0.155148,-347.766445,-347.759996,-347.759052,-347.796456,27.058,-1739.286775588,-1751.2383120021,-1761.314851524,-1617.991168415
gdb_52409,O=CCCCCC1CO1,8.15339,0.44172,0.43555,2.7169,81.37,-0.2493,-0.0204,0.2289,2426.8827,0.179958,-424.216364,-424.206054,-424.20511,-424.253912,35.299,-1980.7484737341,-1992.942856131,-2004.797756159,-1841.4282980451
gdb_94771,CC1CCC2(CN12)C=O,3.58903,1.16596,1.02178,3.1327,79.95,-0.2418,-0.0232,0.2186,1223.8498,0.171222,-403.153234,-403.144747,-403.143803,-403.186188,32.687,-1929.2055119831,-1941.6552905431,-1952.917194566,-1793.6359575871
gdb_92755,CC1CC=C(C1)C(N)=O,3.71811,0.97798,0.7978,3.6349,82.93,-0.2399,-0.0212,0.2187,1443.5618,0.171387,-403.208791,-403.199476,-403.198532,-403.243146,34.787,-1964.0680294961,-1975.9982306041,-1987.260134627,-1829.3776152091
gdb_81866,CC1C2CC2(C)OC1=O,2.75135,1.52491,1.13549,4.1389,75.15,-0.2645,0.0111,0.2755,1122.6266,0.158742,-423.071895,-423.063395,-423.062451,-423.1047,32.697,-1890.4354959271,-1901.9885641261,-1912.6574721441,-1761.5100068231
gdb_111660,CCN1C2COC(=O)C12,2.32786,1.64279,1.26814,3.6449,71.82,-0.2479,-0.0039,0.244,1062.0836,0.14849,-439.096975,-439.088924,-439.08798,-439.129894,30.254,-1757.569250303,-1768.5148897901,-1778.590801803,-1635.092671192
gdb_72848,CC12CCC1C(C2)C#N,2.99412,1.20345,1.03311,4.3961,83.56,-0.2824,0.0302,0.3126,1227.0209,0.17151,-366.012387,-366.003839,-366.002895,-366.045858,32.788,-1977.498604623,-1989.9107326431,-2001.172636666,-1842.5094960521
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_99795,CCC(C)(C#C)C#CC,1.91763,1.04939,0.96114,0.7422,93.5,-0.2467,0.0391,0.2858,1469.2801,0.177944,-349.90497,-349.893435,-349.892491,-349.942747,40.834,-2058.697641714,-2070.1245806041,-2081.979480632,-1920.0332129301
gdb_25257,c1[nH]c2c(n1)CNC2=O,3.37391,1.66942,1.12469,1.3233,69.2,-0.2377,-0.0168,0.2209,987.5331,0.105172,-432.939651,-432.932792,-432.931848,-432.971331,25.736,-1498.6571543761,-1506.7959461061,-1514.499874099,-1401.784824992
gdb_1727,C1CC(C1)(CO)O,4.27013,2.09355,1.88016,2.2653,59.99,-0.2482,0.0626,0.3108,756.2771,0.147982,-346.839895,-346.832442,-346.831497,-346.870982,28.276,-1552.549509823,-1562.981219439,-1572.464762956,-1440.8001970671
gdb_83050,OC1C2CC=CC(O)C12,2.23733,1.83017,1.42378,2.6007,75.37,-0.2441,0.0074,0.2515,997.4184,0.161168,-423.016953,-423.0091,-423.008156,-423.04889,31.754,-1855.9588964491,-1867.917962971,-1878.586870989,-1726.488729533
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_61718,CC(=NCC#N)NC=O,3.20169,0.93098,0.80839,5.2204,74.37,-0.2497,-0.0339,0.2158,1398.1401,0.12244,-434.098704,-434.088934,-434.08799,-434.134922,32.987,-1598.121723439,-1606.210941958,-1615.100861961,-1490.726068125
gdb_16240,CC1CCCC11CC1,2.65788,2.13574,1.39066,0.2365,81.24,-0.2573,0.0863,0.3436,989.3796,0.201922,-313.079085,-313.07108,-313.070136,-313.111684,31.859,-2071.4618022831,-2085.9917731781,-2098.44029672,-1925.3042885301
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_82705,OC1C2OC3C2C13C=O,2.9992,1.55298,1.23514,1.9513,65.65,-0.2526,-0.0341,0.2186,986.6603,0.111694,-457.700398,-457.693017,-457.692073,-457.732509,27.943,-1521.3271720191,-1530.027584304,-1538.324508302,-1418.452091541
gdb_64659,CC1(CC#C)C2CCC12,3.68202,1.01381,1.00253,0.7172,88.05,-0.2534,0.0542,0.3076,1306.4228,0.181365,-349.894178,-349.885054,-349.88411,-349.927774,35.535,-2051.9255645861,-2064.8654276751,-2076.720327703,-1910.6375206731
gdb_126939,CCNc1nc(no1)N,6.53478,0.81116,0.733,3.0201,73.38,-0.2126,0.0302,0.2428,1534.6921,0.137166,-451.340883,-451.331947,-451.331003,-451.375153,32.388,-1601.144434292,-1610.644920552,-1620.12783656,-1485.532803641
gdb_47822,O=C1NCCOC2CC12,2.29347,1.93973,1.22704,4.0079,72.35,-0.2386,0.0261,0.2647,1024.114,0.149853,-439.098444,-439.090822,-439.089878,-439.130544,29.967,-1758.491061024,-1769.705901872,-1779.781813885,-1635.500552042
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_30477,CN=C1NC(=N)N=CO1,4.04303,1.20701,0.93487,2.7203,75.35,-0.2422,-0.0457,0.1964,1198.1508,0.114174,-450.163376,-450.155184,-450.15424,-450.197198,28.997,-1490.099814143,-1498.290061611,-1506.586985609,-1387.578021232
gdb_86535,CC(C)(C)C1CC(O)C1,3.02492,0.932,0.89085,1.3469,88.85,-0.2526,0.076,0.3287,1485.6928,0.226825,-389.489617,-389.478968,-389.478024,-389.524853,41.025,-2288.2078034461,-2303.7442987771,-2317.971182825,-2120.9509270771
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_6316,CC(CC(C)=O)C=O,3.40052,1.18322,0.99104,1.6016,69.04,-0.2519,-0.0234,0.2285,1211.2662,0.149563,-384.980682,-384.970986,-384.970042,-385.016405,33.001,-1737.0465684581,-1746.95995564,-1757.036495162,-1619.0792690211
gdb_97142,CN=C1CC2(CO2)CO1,4.68269,1.00021,0.90818,2.9747,75.83,-0.2449,0.0273,0.2721,1313.6994,0.146843,-439.077862,-439.069148,-439.068204,-439.112445,31.361,-1745.575670786,-1756.105271806,-1766.181183819,-1624.143266651
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_7737,CC1=CC(=O)OCC1,3.55393,1.78961,1.23829,5.3213,68.76,-0.2579,-0.0395,0.2184,958.3815,0.131312,-383.796884,-383.789545,-383.7886,-383.828479,27.306,-1622.05428919,-1631.669609597,-1640.5595296,-1514.8675943731
gdb_111505,COC1C2CC2CC1O,2.75232,1.40271,1.17768,2.0887,77.96,-0.2515,0.0685,0.32,1147.3774,0.18376,-424.213565,-424.204997,-424.204052,-424.24666,33.375,-1978.9920760431,-1992.279579118,-2004.133851637,-1836.8776027771
gdb_131133,OC(C=O)C1=NOC=C1,3.87888,1.06543,0.96548,1.4109,63.78,-0.2731,-0.0516,0.2215,1182.3906,0.100179,-473.817377,-473.809603,-473.808658,-473.850963,27.804,-1446.1283759861,-1453.692996981,-1461.396297465,-1350.55624525
gdb_122614,OCCCC1NCC1=O,4.23696,0.64816,0.58451,1.4183,77.12,-0.2426,-0.0245,0.2182,1861.1951,0.169539,-440.270696,-440.260791,-440.259846,-440.306791,34.979,-1866.238121378,-1877.7974646671,-1889.058741181,-1732.3835490791
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_77369,CC12C3CC(O)(C13)C2O,2.51165,1.6537,1.35418,1.3979,75.2,-0.2426,0.0735,0.3161,1031.8923,0.158227,-422.980717,-422.972246,-422.971302,-423.012957,33.705,-1833.2204803251,-1844.791746285,-1855.460654303,-1703.940448636
gdb_48424,O=CC1(CN=CO1)C#N,2.1735,1.71606,1.25263,2.1484,63.35,-0.2837,-0.0772,0.2065,992.2451,0.088495,-452.761993,-452.7541,-452.753156,-452.795405,27.425,-1399.4460989491,-1406.047493629,-1413.158425617,-1310.398179286
gdb_44863,O=C1NC2CC1C1OC21,3.37872,1.66537,1.51422,2.5993,66.09,-0.2445,0.0132,0.2578,888.7126,0.127824,-437.900155,-437.893959,-437.893015,-437.930516,25.968,-1634.405548837,-1644.738112031,-1653.628032034,-1523.6947634761
gdb_50684,O=CC1OCOC1C#N,2.22234,1.7618,1.18603,3.3867,61.49,-0.2711,-0.0522,0.2189,1007.6915,0.100229,-473.820678,-473.812625,-473.811681,-473.854541,27.805,-1448.1997831951,-1455.589329179,-1463.293257172,-1352.801472452
gdb_92799,OC1CN=C(C1)NC=O,3.33509,1.0813,0.89646,2.2493,73.06,-0.252,-0.0222,0.2298,1277.3744,0.136953,-455.187913,-455.179467,-455.178523,-455.221621,30.981,-1666.029492401,-1675.83808558,-1685.321001588,-1550.4253918581
gdb_52383,C(CC=O)CC(=O)C=O,4.74178,0.56233,0.51354,1.9942,71.13,-0.253,-0.1026,0.1504,1997.856,0.131342,-458.991203,-458.981027,-458.980083,-459.028873,33.432,-1703.4673068501,-1712.1909369681,-1721.673852976,-1590.7095871311
gdb_82099,CC1C2OC2C1N1CC1,2.74427,1.48446,1.25391,1.4963,78.26,-0.2229,0.0792,0.3021,1090.4672,0.170615,-403.071127,-403.062739,-403.061795,-403.104186,32.205,-1877.6826305201,-1890.1945324711,-1901.456436494,-1742.1789645691
gdb_74018,CC1=C2CCC2C2OC12,2.359,1.96574,1.25693,1.4377,82.24,-0.2247,0.0075,0.2322,1039.536,0.160124,-385.856148,-385.848505,-385.847561,-385.888037,30.243,-1891.7281644671,-1903.8196353881,-1914.488543406,-1762.4839007911
gdb_116204,CCC1CCCC11CO1,2.17075,1.42564,0.96248,1.7781,85.02,-0.2517,0.0758,0.3274,1316.9959,0.206377,-388.293933,-388.284803,-388.283859,-388.328303,35.168,-2165.756952204,-2180.4695282181,-2193.510420256,-2011.3276148131
gdb_121414,OCCC1CCCCO1,3.94323,0.8031,0.70387,2.1485,82.4,-0.2431,0.0816,0.3247,1648.3477,0.207013,-425.438865,-425.42942,-425.428475,-425.47351,35.628,-2120.0272338291,-2134.5415169991,-2147.581781528,-1965.514437741
gdb_27374,Cc1[nH]c(nc(=O)n1)N,2.02744,1.90718,0.98987,9.0959,71.06,-0.2336,-0.0207,0.213,1132.4123,0.113939,-450.204119,-450.195805,-450.19486,-450.237367,30.532,-1515.66641333,-1523.7801047,-1532.076401189,-1412.784430253
gdb_131098,OC(C#C)C1=CNN=N1,3.35777,1.21412,0.94864,3.6505,68.27,-0.2602,-0.005,0.2552,1168.1456,0.100734,-432.815592,-432.807385,-432.806441,-432.849294,29.676,-1420.8090153451,-1428.1019249431,-1435.805852936,-1325.2055091591
gdb_130652,c1c2n(nn1)CC(=O)N2,5.2457,1.33382,1.07063,2.8285,65.33,-0.2434,-0.0313,0.2121,1010.1813,0.092335,-448.953024,-448.946526,-448.945582,-448.984107,24.596,-1358.444660889,-1365.920803115,-1373.031735103,-1267.5750825991
gdb_120612,CCOC1CC1(O)C=O,3.2161,0.89904,0.87944,3.2678,74.96,-0.2426,-0.0231,0.2195,1431.1827,0.155504,-460.148155,-460.138247,-460.137303,-460.18343,35.665,-1801.6134795041,-1812.282387522,-1822.95129554,-1673.981913958
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_114075,CC12CC(C1)C(CO)C2,3.21205,1.11659,0.99634,1.2561,85.64,-0.261,0.079,0.34,1307.9122,0.207017,-388.284594,-388.275742,-388.274798,-388.317761,35.183,-2159.8966456531,-2174.7836691691,-2187.824561207,-2004.7124149351
gdb_44199,N=C1OC2C1C21CCC1,4.08403,1.161,1.1167,2.9429,78.34,-0.2544,0.0189,0.2733,1150.4244,0.148267,-401.905182,-401.897585,-401.896641,-401.937499,29.678,-1773.893269429,-1785.124425511,-1795.200337524,-1651.294953572
gdb_92607,OC1CC2OCCC12O,2.18319,1.61788,1.45911,1.603,69.42,-0.2462,0.0528,0.2989,1021.383,0.1593,-460.149083,-460.140701,-460.139757,-460.181956,32.733,-1802.1958078561,-1813.822294608,-1824.491202626,-1673.0569656921
gdb_132586,Cc1c(cc(cn1)O)F,3.10595,1.3383,0.94073,2.4776,72.58,-0.2286,-0.0228,0.2058,1162.8012,0.112076,-461.975541,-461.967573,-461.966629,-462.008235,29.793,-1585.1511124091,-1593.483176911,-1601.7801009091,-1482.677010182
gdb_11163,N=C1CCC(O1)C#C,3.94831,1.58085,1.3859,2.9421,67.91,-0.2616,0.0221,0.2837,918.1805,0.119305,-362.649501,-362.642234,-362.64129,-362.681259,27.293,-1517.641811662,-1526.413759973,-1534.71131148,-1417.190798451
gdb_95205,CC1CCC2CC2C1C,2.32108,1.55851,1.10711,0.229,91.2,-0.2582,0.0763,0.3345,1228.9428,0.231403,-352.367388,-352.358461,-352.357517,-352.400275,36.49,-2348.183858648,-2364.8015519861,-2379.028436034,-2179.7089873101
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_67998,CC12OC(=N)C3OC1C23,2.94548,1.85285,1.3546,3.7861,69.64,-0.2364,0.0044,0.2408,945.1601,0.124843,-437.849816,-437.842827,-437.841883,-437.880961,27.933,-1602.817373286,-1612.6523218431,-1621.542241846,-1492.598554981
gdb_64273,CC1(C)CCC2OC2C1,2.71338,1.37556,1.23215,1.7362,84.02,-0.2568,0.0752,0.332,1160.3092,0.206653,-388.301342,-388.292619,-388.291675,-388.333986,35.31,-2170.406166385,-2185.3741385621,-2198.4150306,-2014.8937484601
gdb_54411,[O-]C(=O)C12CC(CC1)[NH2+]2,3.31768,1.38512,1.19016,4.6707,70.96,-0.2594,0.0071,0.2665,1063.9393,0.150762,-439.103245,-439.095934,-439.094989,-439.135188,28.98,-1761.5037317331,-1772.91372788,-1782.989012384,-1638.414703838
gdb_83322,CC1C2CCC1(C)C2=O,2.13532,1.69995,1.42228,2.9683,81.98,-0.2257,0.0001,0.2258,1070.2903,0.182957,-387.109262,-387.100514,-387.09957,-387.142083,33.979,-2050.2168575791,-2063.3920365431,-2075.246936571,-1908.1864705191
gdb_43103,N=C1C2OCC3CN1C23,2.60249,2.10376,1.58602,3.4146,71.77,-0.2377,-0.0056,0.2321,882.4682,0.139191,-417.964181,-417.957598,-417.956654,-417.995281,26.322,-1662.311501576,-1673.289771531,-1682.772687539,-1545.326881233
gdb_78156,CN1C2C1C(=O)OC2=N,2.27508,1.8969,1.34632,1.4583,67.84,-0.2661,-0.0412,0.2249,963.3005,0.113186,-453.959039,-453.951548,-453.950604,-453.991082,28.175,-1522.7516174491,-1531.382376235,-1539.679300233,-1419.473676193
gdb_78919,CC12C3C1C1C(O)C3N21,4.47913,1.33399,1.31082,2.2556,74.5,-0.2256,0.0692,0.2948,1024.9596,0.148482,-401.857333,-401.850107,-401.849163,-401.888574,29.413,-1743.867591288,-1755.3315532091,-1765.407465222,-1620.5940757471
gdb_92129,OC1CN2CC3(CN3)C12,2.53572,1.7888,1.27684,3.0855,74.74,-0.2229,0.0521,0.275,1021.0949,0.161193,-419.124451,-419.116965,-419.116021,-419.156266,30.296,-1762.5397490921,-1774.7284839081,-1785.397391926,-1632.632835912
gdb_131416,C1CN1c2nc(no2)O,5.03311,1.09755,0.93722,4.357,65.28,-0.2414,-0.0026,0.2389,1182.726,0.102084,-469.977767,-469.970402,-469.969457,-470.010277,26.965,-1385.899434657,-1393.720079324,-1401.423379808,-1289.291914071
gdb_80936,OC1C2CC1(O)C21CO1,2.88529,1.44862,1.28697,3.1399,68.59,-0.2505,0.063,0.3135,1028.4984,0.134644,-458.8751,-458.867023,-458.866079,-458.907175,31.714,-1630.6116294231,-1640.652400932,-1650.13531694,-1514.342996849
gdb_29005,Cc1cnccc1C=O,2.55403,1.55742,0.97331,2.1672,80.42,-0.2596,-0.082,0.1776,1151.1571,0.125509,-400.822805,-400.814947,-400.814003,-400.855404,28.881,-1722.5435804501,-1731.8338511951,-1740.723771198,-1613.4931839031
gdb_48920,O=CC12OC3C1COC23,3.27641,1.50508,1.30497,3.8357,66.36,-0.2518,-0.0407,0.2111,967.6859,0.112051,-457.692111,-457.685194,-457.68425,-457.72374,26.43,-1516.1270049361,-1525.118581397,-1533.415505395,-1412.9494651201
gdb_107901,COC12CC3C1C2C3=O,3.59842,1.26017,1.1688,2.9039,72.79,-0.2374,0.0053,0.2427,1093.7394,0.135109,-421.781003,-421.773172,-421.772228,-421.813523,29.831,-1708.2407678131,-1718.436534045,-1727.919450053,-1592.507400416
gdb_61896,CC(CCC#C)C(N)=O,3.13194,0.73549,0.67932,3.4257,82.02,-0.2441,0.029,0.2731,1700.0914,0.167952,-403.157554,-403.146435,-403.145491,-403.195348,38.865,-1931.9163508631,-1942.7145257351,-1953.976429758,-1799.3839400271
gdb_95390,CC1=CNCC(O)C1=O,2.2705,1.71915,1.0138,4.7673,77.16,-0.2157,-0.0371,0.1786,1150.9838,0.148724,-439.128765,-439.120209,-439.119264,-439.161737,32.445,-1777.517761413,-1788.146508855,-1798.221793359,-1655.0744402791
gdb_66363,CC1(OCCCO1)C#C,2.30135,1.52869,1.40501,1.5759,76.67,-0.2578,0.0402,0.298,1067.1963,0.158209,-422.998957,-422.990283,-422.989339,-423.031658,33.903,-1844.6662444851,-1856.110126118,-1866.779034136,-1715.6754944451
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_62055,OC(CCC1CC1)C#C,4.09671,0.65727,0.59087,1.3414,85.55,-0.261,0.0336,0.2947,1882.2936,0.180177,-387.038715,-387.028464,-387.02752,-387.074778,37.606,-2005.9479801561,-2018.180013093,-2030.034913121,-1865.951977274
gdb_97220,CN=C1OCCN1C=N,2.5513,1.3869,0.9166,1.6981,79.85,-0.2237,0.0086,0.2323,1263.3951,0.148961,-435.290353,-435.281301,-435.280357,-435.325009,31.508,-1718.040575866,-1728.357451335,-1738.433363348,-1596.293789722
gdb_7048,CC#CC(C)CC#C,5.76824,0.83757,0.75692,0.8357,83.51,-0.2449,0.045,0.2899,1503.3938,0.150288,-310.619798,-310.60972,-310.608776,-310.656303,34.779,-1783.940316028,-1793.61524979,-1803.691789312,-1666.975775973
gdb_101476,CCC(C)C1COCO1,3.72624,0.87582,0.85929,1.2595,81.44,-0.2495,0.0789,0.3284,1495.4496,0.205471,-425.432422,-425.42239,-425.421446,-425.468396,36.181,-2115.984193342,-2130.1301287291,-2143.171020767,-1962.3053567151
gdb_77622,CC1C2(C)CNC12C#N,2.09338,1.45045,1.29776,4.0753,82.22,-0.2307,0.0071,0.2378,1131.8025,0.15908,-382.048348,-382.039229,-382.038285,-382.08186,34.009,-1851.460284428,-1862.624924556,-1873.293832574,-1722.8742776931
gdb_10291,NC(=O)C(CO)C#C,2.62172,1.87341,1.13442,4.4967,63.86,-0.2528,0.0124,0.2652,996.7847,0.117534,-399.798652,-399.790089,-399.789145,-399.831983,31.275,-1474.559553758,-1482.517622896,-1490.815174403,-1374.839588532
gdb_41403,C1CC23OCC2CCC13,2.42907,1.9374,1.30798,1.5958,81.08,-0.2363,0.07,0.3063,1037.8718,0.185178,-387.077988,-387.070488,-387.069544,-387.110216,30.202,-2030.5921411131,-2044.550451309,-2056.405351337,-1888.189641216
gdb_35049,N#CC1C2COC=NC12,2.43692,1.73417,1.61913,4.7508,69.32,-0.2554,-0.0046,0.2508,909.3828,0.115009,-416.814286,-416.806984,-416.80604,-416.846544,26.927,-1568.593659935,-1577.343645431,-1585.640569429,-1465.706656786
gdb_7409,CC(C(C)=O)C(N)=O,3.0262,1.47451,1.34253,2.3927,65.51,-0.2422,-0.0313,0.2109,1010.4671,0.140179,-401.063255,-401.054011,-401.053067,-401.097708,32.627,-1640.2576977711,-1649.565538768,-1659.049082285,-1527.870835871
gdb_63882,CC1(C)CC2NC1C2=O,2.61542,1.61776,1.33681,3.4917,78.03,-0.2408,-0.0088,0.232,1045.0034,0.171327,-403.141147,-403.132889,-403.131945,-403.173346,32.996,-1921.6208107,-1934.214288821,-1945.476192844,-1785.577487009
gdb_37513,C1C2CC3C4OC(C24)C13,3.18655,2.11745,1.87562,1.8482,75.51,-0.2333,0.0839,0.3172,823.3123,0.164864,-385.879923,-385.874537,-385.873593,-385.909277,24.9,-1906.6471909421,-1920.154949676,-1930.823857694,-1775.812191951
gdb_42362,O=C(CC#N)C1CCO1,2.64005,1.27855,0.94572,0.0602,69.22,-0.2575,-0.0437,0.2137,1206.8348,0.122865,-437.886621,-437.877722,-437.876778,-437.922021,30.418,-1625.912842031,-1634.5492483981,-1643.439168401,-1518.364074521
gdb_75777,CC1C(=O)OC1(C)C#N,2.43042,1.33766,1.15831,4.2873,69.63,-0.2915,-0.0129,0.2786,1122.8691,0.122374,-437.930729,-437.921774,-437.92083,-437.96444,32.21,-1653.5910090031,-1662.1922748661,-1671.0821948691,-1544.9823787921
gdb_74035,CC1=C2COC2COC1,2.24811,1.82845,1.07873,2.1188,78.84,-0.2337,0.0127,0.2464,1122.7006,0.159963,-423.000259,-422.992154,-422.99121,-423.032782,30.9,-1845.4832612031,-1857.2841954571,-1867.9531034751,-1716.380814561
gdb_33161,Cc1nccn1CCO,3.1354,1.05313,0.84486,3.5114,77.78,-0.2122,0.0339,0.2461,1366.5569,0.159808,-419.243534,-419.234183,-419.233239,-419.278511,33.319,-1837.265403339,-1848.28383387,-1858.952741888,-1709.342673617
gdb_84285,CC1N=C2OCC3C1N23,3.29808,1.67101,1.49549,3.3784,71.36,-0.253,-0.0243,0.2288,933.9954,0.138024,-417.943922,-417.93711,-417.936166,-417.974968,27.253,-1649.598796745,-1660.433367139,-1669.916283147,-1532.580290916
gdb_93882,OC1CCC(O)C1C#N,2.14819,1.57335,1.14332,2.6474,70.36,-0.2723,0.0161,0.2884,1109.3487,0.148169,-439.10774,-439.098799,-439.097855,-439.141774,33.048,-1764.3243846881,-1774.711541165,-1784.787453178,-1642.547478112
gdb_67415,NC12C3OC1CC23C#N,2.80987,1.55795,1.29976,3.0728,70.66,-0.2437,0.0089,0.2525,984.7627,0.113011,-416.744838,-416.737139,-416.736195,-416.777196,29.099,-1525.0144149031,-1533.515279326,-1541.812203324,-1422.190162654
gdb_54782,NC(=O)C1C2CC1C=C2,3.69428,1.27542,1.15114,3.3013,76.09,-0.2256,0.003,0.2286,1098.3872,0.149063,-401.944718,-401.936787,-401.935843,-401.977818,30.796,-1798.702465253,-1809.724033329,-1819.799945342,-1676.595488943
gdb_99725,CNC(C(C)=O)C(N)=O,1.72968,1.54916,0.99769,2.1396,73.79,-0.2304,-0.0247,0.2058,1266.1349,0.15728,-456.393471,-456.383058,-456.382114,-456.429781,36.758,-1794.676367509,-1805.027755973,-1815.696663991,-1667.334083612
gdb_99249,C(C(=O)OCC(=O)N)O,4.02064,0.83309,0.82486,2.6592,62.35,-0.2565,0.0153,0.2719,1427.3733,0.121584,-512.207695,-512.197595,-512.196651,-512.244565,34.236,-1554.037961171,-1561.919474211,-1570.809394214,-1446.899584547
gdb_51998,C(C=O)C(=O)CNC=O,4.44317,0.64557,0.59282,2.3041,69.22,-0.2599,-0.0549,0.2049,1776.2005,0.120978,-475.070651,-475.060876,-475.059932,-475.108174,32.406,-1604.7174705381,-1612.803551512,-1621.693471515,-1498.244880963
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_120899,OCCC1CC2(CC2)O1,4.58542,0.74205,0.71283,2.1329,79.72,-0.2276,0.0772,0.3048,1650.4459,0.18126,-424.188741,-424.179286,-424.178342,-424.223906,35.119,-1963.4147926271,-1976.1456952191,-1988.000595247,-1822.599262991
gdb_102223,CC(=O)NC(=NC)CO,2.65481,1.0826,0.80429,3.0348,79.53,-0.2402,-0.0213,0.2189,1443.3494,0.157466,-456.379989,-456.369479,-456.368535,-456.417669,36.009,-1786.216291171,-1796.506811262,-1807.17571928,-1659.733694604
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_58348,CN(C)C(C=O)C(N)=O,2.12438,1.41919,1.03235,1.1242,73.36,-0.2136,-0.0451,0.1685,1218.1722,0.156902,-456.368958,-456.358891,-456.357947,-456.403895,36.399,-1779.2942393921,-1789.86274597,-1800.531653988,-1651.090385638
gdb_5449,C#Cc1c([nH]cn1)O,3.76234,1.96957,1.29279,3.3737,65.58,-0.202,0.0182,0.2202,858.0459,0.084358,-377.525307,-377.518335,-377.517391,-377.556266,26.277,-1291.447407486,-1297.738185211,-1304.256748703,-1210.243350323
gdb_69483,OC12CC1N(CC=O)C2,4.89257,0.83813,0.78672,2.9319,73.36,-0.2213,-0.0254,0.1958,1431.9822,0.145175,-439.030193,-439.021313,-439.020369,-439.064493,32.66,-1715.662944265,-1726.0883787911,-1736.164290804,-1594.052955083
gdb_121819,CC(O)(CCCO)C=O,2.94905,0.73464,0.67921,2.0724,75.67,-0.2512,-0.0257,0.2256,1713.6333,0.177832,-461.366039,-461.354588,-461.353644,-461.403746,39.751,-1937.9950305461,-1949.4727976651,-1961.327697693,-1798.518605116
gdb_99240,CC(=O)NCC(=O)OC,5.13056,0.68629,0.61222,3.0756,70.98,-0.2423,-0.0001,0.2423,1787.3056,0.144753,-476.292824,-476.282036,-476.281091,-476.332843,35.242,-1743.790407681,-1753.017927526,-1763.09321203,-1625.5131187981
gdb_119691,COCC12CC3OC1C23,4.57932,1.02422,0.94505,2.5011,75.74,-0.2247,0.078,0.3027,1292.4993,0.15849,-422.939278,-422.93104,-422.930096,-422.972718,30.874,-1807.2171348741,-1818.934610431,-1829.603518449,-1678.6901139851
gdb_9681,CCC1CC1(C)OC,4.37215,1.09952,1.01381,1.0057,79.45,-0.2424,0.0871,0.3295,1285.0131,0.19769,-350.189988,-350.180044,-350.1791,-350.224508,36.176,-2004.3785801471,-2017.6911835821,-2030.139707124,-1859.1704875111
gdb_118379,CCOC(CC#N)C#N,1.69257,1.26838,0.76018,1.423,74.13,-0.3013,-0.0073,0.2939,1458.4463,0.133899,-418.025749,-418.015754,-418.014809,-418.061942,33.899,-1700.9459756881,-1709.783184935,-1719.265473434,-1587.157258682
gdb_93902,CC1OCC(O)C2OC12,2.74843,1.54358,1.23266,2.8754,70.77,-0.2486,0.0763,0.3249,1068.7423,0.159692,-460.148153,-460.139987,-460.139043,-460.180651,31.841,-1801.6122244861,-1813.374253182,-1824.0431612,-1672.2380664471
gdb_125001,Cc1c(onc1N)CO,2.94601,1.27304,0.92573,2.8014,71.94,-0.2291,0.0008,0.2299,1230.6761,0.135789,-455.141371,-455.132193,-455.131249,-455.175459,33.334,-1636.8239685231,-1646.173225114,-1655.6561411221,-1521.4583214
gdb_35018,C#CC1N2CCC12C#C,3.07006,1.29334,1.09606,1.5697,84.25,-0.2329,0.0073,0.2402,1127.4958,0.122427,-363.495053,-363.486731,-363.485787,-363.527683,32.157,-1653.552103445,-1662.5518375231,-1671.441757526,-1544.777183349
gdb_111118,CCN1C2CC1C1OC21,2.95472,1.51252,1.25926,1.6505,78.54,-0.2066,0.0779,0.2844,1082.8822,0.171714,-403.076153,-403.068477,-403.067533,-403.108711,30.758,-1880.836490754,-1893.795179113,-1905.057083136,-1745.0184427941
gdb_104369,CCC1(O)CCOC1=N,2.22393,1.50554,1.30765,2.4615,75.39,-0.2663,0.0198,0.2862,1110.4301,0.171173,-440.314178,-440.305127,-440.304183,-440.347664,34.484,-1893.5234677161,-1905.6187036911,-1916.880607714,-1758.031724436
gdb_98009,CCC(=O)C#CC(=O)C,4.45577,0.58612,0.57386,3.1324,82.82,-0.27,-0.0699,0.2001,1984.3223,0.131417,-421.836788,-421.826146,-421.825202,-421.874699,35.218,-1743.2463573781,-1751.678195811,-1761.161111819,-1630.8958910001
gdb_10891,CC12NC1C(=O)C2O,3.13036,1.94895,1.53951,4.5842,61.94,-0.228,-0.027,0.201,855.7856,0.117993,-399.765832,-399.758299,-399.757355,-399.79752,28.161,-1453.964708378,-1462.5691117861,-1470.866663293,-1353.213745865
gdb_57866,CC(C)C(=O)N(C)C=N,3.08617,0.99809,0.87234,1.973,83.47,-0.2475,-0.0139,0.2336,1427.6986,0.181388,-420.449927,-420.439367,-420.438423,-420.485746,37.644,-1966.436248462,-1978.4731261,-1990.3280261281,-1825.6709195461
gdb_18637,CC1C2C(O)CCN12,2.70801,2.19723,1.75251,2.0663,70.14,-0.2185,0.0643,0.2828,857.6799,0.166719,-365.037851,-365.029957,-365.029013,-365.069992,29.988,-1760.649691984,-1772.5824031281,-1783.251938655,-1633.6970911761
gdb_104945,OCC1(CN1)C#CC#N,2.9715,0.8512,0.71256,4.9638,81.77,-0.2748,-0.0486,0.2262,1522.9071,0.112021,-416.755513,-416.74648,-416.745536,-416.790272,31.828,-1531.713073478,-1539.376840895,-1547.673764893,-1430.395470338
gdb_74689,NC1=NC2CC(=O)C2O1,3.32727,1.41538,1.18928,1.4262,66.4,-0.2352,-0.0396,0.1956,1027.2529,0.113628,-453.968976,-453.961573,-453.960629,-454.001192,28.384,-1528.987174382,-1537.67315396,-1545.970077958,-1425.817792183
gdb_31626,CCc1cn(c(=O)[nH]1)C,3.47045,1.0586,0.86281,3.8161,80.25,-0.1846,0.0409,0.2255,1381.7967,0.15962,-419.278492,-419.268977,-419.268033,-419.313179,34.201,-1859.2018629611,-1870.1173820161,-1880.786290034,-1731.097155629
gdb_20425,c1c[nH]nc1N2CC2,6.03317,1.55039,1.31185,2.0918,67.83,-0.2084,0.0289,0.2373,910.5337,0.121616,-358.829403,-358.822737,-358.821793,-358.860703,25.071,-1469.656825941,-1478.805279652,-1487.102831159,-1368.558223442
gdb_5813,CC(C)(C(C)(C)O)O,2.41059,1.75904,1.72898,0.0,73.74,-0.2567,0.0675,0.3242,976.1461,0.195513,-387.35237,-387.341734,-387.34079,-387.386325,40.467,-1969.5988938221,-1982.47663352,-1994.9251570621,-1823.780234929
gdb_103098,CCC1(C)C(O)C1C#N,2.15656,1.23448,1.17198,3.9111,80.53,-0.2683,0.0266,0.2949,1227.6546,0.16878,-403.15728,-403.147062,-403.146118,-403.192158,37.256,-1931.7444133971,-1943.1079738781,-1954.369877901,-1797.3821863171
gdb_121278,OCCC1COC2CC12,3.96161,0.86342,0.77729,1.2948,77.67,-0.2283,0.0762,0.3045,1494.6572,0.183205,-424.204359,-424.195479,-424.194535,-424.238406,33.52,-1973.2152281891,-1986.306948456,-1998.161848484,-1831.698143491
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_95936,OC1COCC1(O)C#N,2.19271,1.54684,1.24151,3.5695,64.89,-0.2752,0.0001,0.2753,1051.8963,0.123923,-475.023135,-475.014489,-475.013545,-475.056972,31.568,-1574.9007528941,-1583.695291529,-1592.585211532,-1466.115165145
gdb_61869,CC(CC=O)NC(N)=O,2.24765,1.00482,0.78484,1.6514,73.51,-0.2502,-0.0233,0.2269,1477.5067,0.157286,-456.399418,-456.389013,-456.388069,-456.436037,36.713,-1798.4081635321,-1808.764572068,-1819.433480086,-1671.2597799161
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_109786,CCC1C(C2CO2)N1C,2.83708,0.99864,0.85483,1.6551,83.64,-0.2192,0.075,0.2942,1458.6697,0.192449,-404.289378,-404.27934,-404.278396,-404.324951,36.41,-2014.2944773651,-2027.5480949541,-2039.995990987,-1866.9974072681
gdb_80758,CC1C2C(CC=O)CN12,3.19624,0.97872,0.89937,2.183,79.57,-0.233,-0.0258,0.2072,1361.8792,0.169949,-403.106132,-403.097063,-403.096119,-403.141002,33.202,-1899.6485830651,-1911.7331513871,-1922.99505541,-1765.2813359131
gdb_97361,CC(C)(C=O)OC=NC,3.95049,0.76041,0.74493,2.8393,80.59,-0.2548,-0.0374,0.2175,1620.8711,0.165557,-440.292855,-440.281793,-440.280849,-440.330482,38.158,-1880.143093309,-1890.976408685,-1902.238312708,-1747.249864798
gdb_15944,COC12CCC1OC2,3.53153,1.85985,1.49754,2.1326,67.33,-0.2398,0.061,0.3008,900.8343,0.153219,-384.891382,-384.883611,-384.882667,-384.923674,28.738,-1681.0100147581,-1692.131356765,-1702.207896287,-1560.8897319421
gdb_84781,CC1C=CCC1(O)C=O,2.08995,1.57581,1.32044,2.728,76.37,-0.247,-0.0298,0.2172,1086.3724,0.157272,-423.047064,-423.037896,-423.036951,-423.081148,34.264,-1874.853819948,-1885.9877121351,-1896.655992644,-1746.7309148551
gdb_82710,CC1C2CN3C2C1C3=O,2.3243,2.08951,1.60146,4.029,74.5,-0.2311,-0.006,0.2251,918.5001,0.149321,-401.920456,-401.913295,-401.912351,-401.95183,28.565,-1783.477841895,-1794.9825919011,-1805.058503914,-1660.287785051
gdb_90757,OC1CC2C1OCC2=O,2.42829,1.74565,1.45018,2.774,67.56,-0.2384,-0.0248,0.2136,960.8806,0.136065,-458.960743,-458.953034,-458.95209,-458.993341,29.544,-1684.3533827101,-1694.625077531,-1704.107993539,-1568.4129373431
gdb_56788,CC(C#C)C1=CCCC1,2.86594,1.04757,0.95086,0.5845,90.86,-0.2321,0.0225,0.2546,1369.4707,0.181985,-349.942579,-349.93309,-349.932146,-349.977189,35.594,-2082.2976276951,-2095.0084499991,-2106.863350027,-1941.6458779081
gdb_116565,CCN=C1CC(CC)O1,3.41762,0.79513,0.70586,2.3481,87.31,-0.2442,0.0334,0.2776,1724.6901,0.192941,-404.361023,-404.350864,-404.34992,-404.397427,36.431,-2059.25235967,-2072.4300486701,-2084.877944703,-1912.476749552
gdb_30756,COc1c(c(c[nH]1)O)O,2.97007,1.33287,0.95809,2.0868,68.17,-0.178,0.0499,0.2279,1180.653,0.122969,-475.024824,-475.015412,-475.014468,-475.059009,33.912,-1575.9606155951,-1584.274482336,-1593.164402339,-1467.393400978
gdb_8111,CC1C2N(C)CC12O,2.90701,1.94687,1.45166,2.0402,72.13,-0.1958,0.075,0.2708,940.6711,0.163979,-365.005289,-364.99672,-364.995776,-365.037626,32.315,-1740.216743926,-1751.725886495,-1762.395422022,-1613.387134882
gdb_80145,CC12OCC=CC1C2O,2.30474,1.73045,1.5016,1.8773,76.8,-0.2141,0.0066,0.2207,1004.7185,0.158883,-423.007714,-422.999285,-422.998341,-423.040084,32.971,-1850.1613407981,-1861.758962136,-1872.427870154,-1720.9628852791
gdb_61390,CC(C)(C)CC(O)C#N,2.79511,0.91556,0.83142,3.5937,82.97,-0.2953,0.0132,0.3085,1495.2968,0.191213,-404.36838,-404.357498,-404.356554,-404.404308,40.245,-2063.8689433831,-2076.5929433761,-2089.040839409,-1916.7946389811
gdb_81531,CC1C2CN1C2(C)C=O,3.22445,1.31821,1.09588,3.6978,80.56,-0.2322,-0.0261,0.2061,1168.5678,0.169368,-403.06871,-403.059707,-403.058763,-403.102379,33.869,-1876.165941267,-1888.2919251831,-1899.553829206,-1741.045055806
gdb_75259,CC1=CCC23CCC12O3,2.77004,1.70739,1.31637,1.9934,80.38,-0.2231,0.0111,0.2342,1036.3588,0.159475,-385.8554,-385.847668,-385.846724,-385.887145,30.953,-1891.258787735,-1903.2944103551,-1913.963318373,-1761.924162763
gdb_96735,CN=C(OC=O)C1CO1,2.86561,1.03557,0.79987,3.0812,69.96,-0.2563,-0.0258,0.2304,1379.6406,0.12126,-475.011222,-475.00173,-475.000786,-475.047143,31.82,-1567.425238177,-1575.6889041981,-1584.578824201,-1459.947379184
gdb_103191,CC1(CO)C2C3OC1C23,3.17899,1.41499,1.3112,2.9785,73.64,-0.2281,0.0701,0.2982,1042.1254,0.15827,-422.948541,-422.940329,-422.939385,-422.980963,32.245,-1813.029750741,-1824.7635415321,-1835.43244955,-1683.86392569
gdb_45576,N=C1OC2CCCCC12,2.74089,1.5168,1.17632,2.7713,78.94,-0.2561,0.0293,0.2853,1106.0072,0.174306,-403.172658,-403.164986,-403.164042,-403.205166,30.269,-1941.394246799,-1954.355445194,-1965.617349217,-1805.544823389
gdb_17635,CC(C1CC1)C(C)=O,2.92197,1.51595,1.18704,2.5557,75.33,-0.2361,-0.0075,0.2286,1098.534,0.174814,-349.018237,-349.008857,-349.007913,-349.052947,33.718,-1896.9459018021,-1908.835314825,-1920.097846357,-1765.2279976481
gdb_6212,CC1(O)CC(O)C=C1,3.78797,1.46266,1.38556,2.6287,69.18,-0.2497,0.0028,0.2525,977.0166,0.152655,-384.948111,-384.939774,-384.938829,-384.980613,31.993,-1716.607972819,-1727.374144732,-1737.450056745,-1596.619466893
gdb_43632,O=C1CC(O1)C1CCO1,3.5071,1.17809,1.12468,4.2801,67.98,-0.2616,0.0137,0.2753,1133.515,0.136341,-458.970829,-458.962949,-458.962004,-459.004283,28.682,-1690.6824384841,-1700.846829266,-1710.329117765,-1575.279140821
gdb_102869,CN=CNC(=NC)OC,3.05662,0.92967,0.81093,2.3724,85.56,-0.2243,0.0075,0.2317,1520.7442,0.168829,-436.460981,-436.450112,-436.449168,-436.497687,37.078,-1824.768561604,-1835.722358708,-1846.984262731,-1690.937207138
gdb_81507,CC1C2OC1C2(N)C#N,3.64709,1.28225,1.06895,4.2941,73.91,-0.2592,0.0209,0.2801,1131.9089,0.135264,-417.941141,-417.932696,-417.931752,-417.973759,32.181,-1647.8536942161,-1657.6635424131,-1667.146458421,-1531.821632535
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_79669,OC1C2C3NC3C12C#C,2.85552,1.50483,1.21379,3.4633,76.73,-0.2142,0.0228,0.237,1037.0724,0.123449,-400.620888,-400.613309,-400.612365,-400.652589,30.675,-1595.838845697,-1605.3041914531,-1614.194111456,-1486.224946068
gdb_122636,CCOCC1CCC1C,3.46203,0.74387,0.66185,0.8609,90.57,-0.248,0.0833,0.3313,1834.9064,0.227855,-389.480408,-389.469768,-389.468824,-389.516788,38.752,-2282.4290730651,-2297.971215977,-2312.198100025,-2115.890066992
gdb_101267,CC(CO)N1CC1C#N,2.38991,1.16447,1.00648,3.2287,76.88,-0.265,0.0042,0.2692,1267.5333,0.158277,-419.186009,-419.17649,-419.175546,-419.220598,34.75,-1801.1679481141,-1812.080957133,-1822.749865151,-1673.0017449
gdb_50963,O=CCC(CC#N)C=O,3.80638,0.81613,0.70707,2.8001,70.89,-0.2609,-0.055,0.2059,1503.2554,0.120765,-437.913215,-437.903533,-437.902589,-437.94905,32.542,-1642.6008163771,-1650.7458831971,-1659.6358032,-1535.325015282
gdb_17883,CC1C2CC=CC1O2,2.82095,2.33454,2.16902,1.7523,70.87,-0.2321,0.0057,0.2379,781.8903,0.155664,-347.791965,-347.785268,-347.784324,-347.822322,27.194,-1755.3008052681,-1767.09671945,-1777.173258972,-1634.222316209
gdb_13907,CC1C(N1C)C(C)=O,3.25589,1.32002,1.19566,3.1503,73.98,-0.2281,-0.0108,0.2173,1121.1225,0.16247,-365.058258,-365.048725,-365.047781,-365.092908,33.546,-1773.455268147,-1784.35949204,-1795.029027567,-1648.07708742
gdb_128757,COC=Nc1ncon1,6.90037,0.76877,0.70926,3.2396,69.67,-0.2565,-0.035,0.2215,1518.0566,0.100841,-469.994146,-469.985984,-469.98504,-470.028392,27.452,-1396.177404568,-1403.497924562,-1411.2018525551,-1300.659239606
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_49506,O=CC1C2CC1C(=O)C2,3.64927,1.22561,1.12895,3.0852,72.98,-0.2415,-0.0394,0.2021,1096.3747,0.136491,-421.839427,-421.83199,-421.831045,-421.871637,28.549,-1744.9023536291,-1755.3453584071,-1764.827646906,-1628.9744584421
gdb_64595,CC1(C=O)C=CC2CN12,3.09032,1.40897,1.27814,3.1771,77.22,-0.2268,-0.034,0.1928,1049.4072,0.146718,-401.935859,-401.927599,-401.926655,-401.968692,31.469,-1793.1433630221,-1803.958480637,-1814.03439265,-1670.868841809
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_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_36058,C#CCC1(COC1)C#C,2.18848,1.4089,1.03488,1.1827,79.06,-0.2559,0.0321,0.288,1187.6708,0.132963,-384.593857,-384.584645,-384.583701,-384.628075,33.898,-1727.4808212621,-1736.8106250741,-1746.293541082,-1613.0689878191
gdb_129258,N=C1ON=C(C=C1)C#N,5.64149,1.07,0.89941,2.794,73.91,-0.2671,-0.1102,0.1569,1169.3214,0.078081,-431.652864,-431.645719,-431.644775,-431.684861,26.224,-1319.038350707,-1325.220569375,-1331.738505358,-1235.735903448
gdb_67768,CC12C=CC3N1C2C3=O,3.25238,1.67689,1.34912,2.977,73.31,-0.2237,-0.0323,0.1914,957.0097,0.124592,-400.728995,-400.721917,-400.720973,-400.760165,28.283,-1663.67696116,-1673.4566889251,-1682.346608928,-1553.729854252
gdb_21125,CN=C1C=NON=N1,5.2983,1.63738,1.26051,2.3234,65.11,-0.2571,-0.0931,0.1641,890.2738,0.081646,-410.734461,-410.727263,-410.726319,-410.766679,25.079,-1125.14246227,-1131.290167943,-1137.808731435,-1044.1122251
gdb_99894,CCC(C)(C#N)C1CO1,2.21573,1.29707,1.15916,4.1457,78.58,-0.2792,0.034,0.3132,1215.1997,0.168839,-403.146472,-403.136471,-403.135527,-403.181296,36.223,-1924.9622961251,-1936.462026059,-1947.723930082,-1790.566183559
gdb_114378,OCC1CC2C(C=O)N12,2.12661,1.82054,1.25179,4.148,72.76,-0.2432,-0.0488,0.1944,1043.5813,0.147203,-439.025549,-439.017103,-439.016159,-439.058939,31.375,-1712.7487924691,-1723.4465659011,-1733.522477914,-1590.5677700971
gdb_71711,CC12CC3C4C1C4C23C,2.24599,2.03344,1.72392,0.2217,85.25,-0.2289,0.0884,0.3173,962.6438,0.182733,-349.897289,-349.889491,-349.888547,-349.928796,32.318,-2053.877745085,-2067.6496851081,-2079.504585136,-1911.278834871
gdb_103355,CC1(CO)C2OC1C=C2,2.67792,1.61491,1.30365,2.891,74.62,-0.2317,-0.0013,0.2304,1032.1727,0.15851,-422.965264,-422.956933,-422.955988,-422.997979,32.687,-1823.523583748,-1835.182700968,-1845.850981477,-1694.541618834
gdb_98528,CNC(=O)C12CN(C1)C2,3.77188,1.07105,0.9599,3.4144,77.35,-0.2229,0.0199,0.2428,1285.0185,0.160222,-419.153743,-419.144934,-419.14399,-419.188772,31.939,-1780.9207427201,-1792.279283129,-1802.948191147,-1653.030643466
gdb_31355,CCc1nc(=O)nco1,3.02955,1.34548,0.94245,5.8094,68.69,-0.264,-0.0511,0.2129,1189.4061,0.11267,-454.003271,-453.995181,-453.994237,-454.037218,28.523,-1550.507595537,-1558.762476432,-1567.05940043,-1448.424431417
gdb_47928,C1COCCC(=O)OC1,2.24072,1.64735,1.15311,3.152,71.9,-0.2573,0.0097,0.267,1101.8681,0.161076,-460.191091,-460.183023,-460.182079,-460.223869,30.886,-1828.556205928,-1840.379730506,-1851.048638524,-1699.357750409
gdb_5243,c1cc([nH]c1)CCO,6.4654,1.03784,0.95806,2.1097,71.22,-0.1969,0.0461,0.2431,1203.2317,0.143552,-363.894426,-363.886404,-363.885459,-363.927615,29.21,-1670.9918335731,-1681.0671180771,-1690.550034085,-1558.067823969
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_44407,O=C1NC2C3NC12C=C3,3.77203,1.51951,1.49827,3.1859,70.57,-0.2302,-0.0277,0.2025,902.947,0.114161,-416.680634,-416.674215,-416.673271,-416.71119,26.555,-1484.725827067,-1494.02990301,-1502.326827008,-1380.7708036
gdb_124908,CC12CC1C1=CC=NN21,3.69873,1.58181,1.28916,2.8625,78.89,-0.2299,0.0046,0.2345,995.8836,0.137975,-380.829657,-380.822557,-380.821613,-380.860942,28.111,-1714.5723336231,-1725.2268089341,-1734.709724942,-1597.9598261171
gdb_116651,COC=NC(C)C(N)=O,2.61977,0.92336,0.8184,1.9524,76.84,-0.2294,0.0191,0.2485,1499.9725,0.156664,-456.370482,-456.359488,-456.358544,-456.408224,37.179,-1780.250563108,-1790.237368843,-1800.906276861,-1653.8068720991
gdb_65310,CC1(OC11CCC1)C=O,2.88076,1.20746,1.06311,2.7469,77.14,-0.2535,-0.0362,0.2173,1212.4664,0.156511,-423.015057,-423.005879,-423.004934,-423.049297,33.667,-1854.7691393851,-1865.8967564821,-1876.565036991,-1726.7441256961
gdb_4787,CNc1cc(co1)O,6.81667,1.25431,1.07644,2.8398,65.22,-0.172,0.0477,0.2197,1058.0866,0.118707,-399.809907,-399.801819,-399.800875,-399.842576,29.171,-1481.622167553,-1489.8783034661,-1498.175854973,-1381.486791369
gdb_16305,CN1CC2CC12C=O,3.55638,1.75322,1.4517,3.0083,70.34,-0.224,-0.0281,0.1959,909.5864,0.141297,-363.825514,-363.817823,-363.816878,-363.857319,28.651,-1627.748933365,-1638.031923348,-1647.514839356,-1513.956451305
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_11652,OC1C2CC1(O2)C#N,3.43495,1.89121,1.5134,3.6466,59.73,-0.267,-0.0116,0.2555,822.9471,0.095035,-398.531001,-398.524226,-398.523282,-398.561905,25.522,-1306.9487623131,-1314.251712055,-1321.363271552,-1219.0767945161
gdb_9835,COC(=O)C1(CC1)N,3.88999,1.55785,1.23706,1.9871,65.89,-0.2259,0.0165,0.2425,1005.0251,0.141167,-401.009617,-401.000862,-400.999918,-401.043071,31.365,-1606.5993700291,-1616.214062927,-1625.697606444,-1493.585626638
gdb_85718,CN1CC(C#N)C1C#C,2.06884,1.57076,1.00414,4.4415,80.03,-0.2405,0.0097,0.2503,1191.9391,0.134462,-380.819801,-380.810732,-380.809787,-380.853829,32.878,-1708.387604919,-1717.806515009,-1727.288803508,-1593.4963546
gdb_59282,CC(C)C1C=CNC1=O,2.50672,1.44819,0.96946,3.0752,80.85,-0.2155,-0.0033,0.2122,1235.4338,0.170877,-403.202889,-403.193763,-403.192819,-403.236841,34.586,-1960.3644713781,-1972.4132716871,-1983.67517571,-1825.4211709641
gdb_56516,CC(C)(C#N)C(O)C#N,2.60203,1.24632,1.06182,2.086,72.52,-0.3157,-0.0112,0.3045,1168.6422,0.133386,-418.031195,-418.02115,-418.020206,-418.065806,35.938,-1704.3633897021,-1713.169223499,-1722.652139507,-1589.581953458
gdb_30610,c1cc([nH]c1)C(=O)CO,4.56812,0.99224,0.81935,2.9151,76.22,-0.2241,-0.0363,0.1878,1329.9797,0.124964,-437.935817,-437.927397,-437.926452,-437.969618,30.402,-1656.7837747951,-1665.720757973,-1674.610050467,-1548.231620394
gdb_90159,CN1CC23CC12CCO3,3.36558,1.47989,1.34019,1.2296,78.33,-0.2099,0.0741,0.284,1044.7284,0.171925,-403.082958,-403.075148,-403.074204,-403.114784,31.299,-1885.1066894991,-1897.9812916521,-1909.243195675,-1748.829304951
gdb_27264,c1c2c(c(o1)N)NCC2,3.21015,1.52631,1.06186,0.9436,76.28,-0.182,0.03,0.2119,1099.2925,0.139459,-418.022595,-418.015077,-418.014132,-418.054339,29.549,-1698.966812302,-1709.3583613421,-1718.840649841,-1582.386307755
gdb_121807,CCOCC(C)(C)C#C,3.32019,0.77985,0.74169,1.0013,89.41,-0.2559,0.0561,0.312,1682.8869,0.201416,-388.260625,-388.249139,-388.248195,-388.297349,41.507,-2144.8558824321,-2158.090047242,-2171.13093928,-1991.903701227
gdb_18266,COC1CCC2OC12,4.34544,1.5711,1.30604,2.696,67.43,-0.2479,0.0811,0.3291,972.0853,0.154314,-384.92135,-384.913846,-384.912902,-384.953269,28.139,-1699.8152044701,-1711.10409138,-1721.180630902,-1579.4608607971
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_58740,CC(C)C12CC(O)(C1)C2,3.45341,1.06097,0.96756,1.391,85.93,-0.2549,0.0796,0.3345,1338.4172,0.20471,-388.255706,-388.246185,-388.245241,-388.289629,37.335,-2141.769165661,-2156.2363856561,-2169.277277694,-1987.0593317471
gdb_75055,CC1=CCC(=O)C1(C)C,2.217,1.62796,1.19331,2.6322,84.27,-0.2353,-0.0139,0.2214,1144.9487,0.180401,-387.140656,-387.130913,-387.129969,-387.174962,36.625,-2069.916875125,-2082.4676826341,-2094.322582662,-1928.8183389301
gdb_46963,O=C1CCC2CC=CN12,2.88446,1.70502,1.13504,3.743,79.35,-0.2095,0.0009,0.2104,1057.3421,0.150835,-402.008434,-402.001197,-402.000253,-402.040245,28.405,-1838.6848286971,-1850.1418880191,-1860.217800032,-1715.7689932861
gdb_93283,CC1CCC(=O)C11CO1,2.09566,1.80526,1.23492,3.4029,74.97,-0.2388,-0.0355,0.2033,1080.6397,0.158728,-423.039461,-423.030972,-423.030028,-423.072656,32.279,-1870.0828690211,-1881.6428398191,-1892.3117478371,-1741.4021084271
gdb_115215,CCC1COC(=O)CN1,4.05179,0.96138,0.81766,4.1456,75.77,-0.2275,0.0129,0.2404,1416.6074,0.171953,-440.319635,-440.310609,-440.309665,-440.353826,33.255,-1896.9477843291,-1909.058708029,-1920.3206120521,-1761.8984348941
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_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_14359,C1C2CC11OC=NC21,4.50208,2.33348,2.06391,1.6134,64.14,-0.255,0.0054,0.2604,691.9437,0.12164,-362.582174,-362.576849,-362.575905,-362.611239,22.469,-1475.3935132191,-1485.384084008,-1493.681635515,-1373.2526182711
gdb_56322,CC(=O)NCCNC=O,4.80473,0.65877,0.60677,0.8633,74.46,-0.2451,0.0247,0.2697,1807.4326,0.158072,-456.407898,-456.397157,-456.396213,-456.446439,35.901,-1803.729439852,-1813.875005364,-1824.543913382,-1677.787128534
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_53303,CC#CC1OC1CC#C,3.3377,0.7674,0.6633,2.4139,84.95,-0.2497,0.022,0.2717,1689.869,0.132113,-384.60906,-384.599007,-384.598063,-384.645856,34.78,-1737.020840589,-1745.822909332,-1755.30582534,-1624.226725348
gdb_78476,OC1C2C1C1CCC2C1,3.1318,1.39273,1.3745,1.585,80.24,-0.236,0.0748,0.3108,1056.3411,0.186101,-387.078956,-387.071716,-387.070772,-387.110104,30.826,-2031.1995698251,-2045.3210323611,-2057.175932389,-1888.1193602081
gdb_33923,C#CC12CCC=CC1O2,3.57128,1.33022,1.12848,1.7984,80.43,-0.2404,-0.0076,0.2327,1097.1223,0.135954,-384.65218,-384.644416,-384.643471,-384.684127,30.745,-1764.0790286691,-1774.3174655131,-1783.799754012,-1648.2421222871
gdb_4830,CCc1ccc([nH]1)N,4.56009,1.31306,1.09297,1.3875,76.38,-0.177,0.0544,0.2315,1120.3562,0.155196,-344.025028,-344.016516,-344.015571,-344.05836,31.278,-1740.6748254961,-1751.3311833341,-1761.407095347,-1621.1029855461
gdb_35810,N#CC1CCC2CCC12,2.87171,1.40978,1.1074,4.2488,81.83,-0.2974,0.0394,0.3368,1137.257,0.174062,-366.039073,-366.031259,-366.030315,-366.071629,30.603,-1994.244309797,-2007.117029423,-2018.378933446,-1858.681030491
gdb_11893,CC1=CC2(CC2)OC1,4.83689,1.48068,1.26701,1.645,77.09,-0.2051,0.0227,0.2278,1011.5959,0.153129,-347.800196,-347.792429,-347.791485,-347.832245,29.504,-1760.4658318471,-1771.5903113991,-1781.666850921,-1640.4490880161
gdb_110978,COC1C2CC1(C)C2C,2.33323,1.28923,1.13452,0.9446,87.24,-0.2446,0.098,0.3425,1271.5164,0.204458,-388.24022,-388.230432,-388.229488,-388.274579,36.879,-2132.0515612871,-2146.351236379,-2159.392128417,-1977.6153212971
gdb_80851,CC1C2CC1(O)C(C)=C2,2.55144,1.57583,1.25428,1.1148,83.94,-0.2153,0.0235,0.2389,1112.9482,0.18156,-387.067655,-387.058591,-387.057647,-387.100686,35.459,-2024.1080906161,-2037.084976736,-2048.939876764,-1882.2094804461
gdb_61449,CC(CC(N)=O)C1CO1,3.20774,0.85549,0.77396,2.6995,75.73,-0.2477,0.0309,0.2786,1523.9857,0.168963,-440.302899,-440.292676,-440.291732,-440.339242,36.461,-1886.4457937051,-1897.805589132,-1909.0674931551,-1752.7468436381
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_47296,N=C1CNCC(=O)CO1,3.00442,1.34654,1.00505,2.4073,70.86,-0.2409,-0.0377,0.2032,1148.976,0.137101,-455.148233,-455.14,-455.139056,-455.182285,30.361,-1641.129935281,-1651.072187877,-1660.555103885,-1525.741697834
gdb_57850,CC(C)C(=O)C(C)C#C,2.16955,1.16767,0.96148,2.1299,84.78,-0.2398,-0.0192,0.2206,1375.9433,0.178212,-387.086362,-387.075235,-387.074291,-387.123565,39.664,-2035.8469014791,-2047.5292365321,-2059.38413656,-1896.566258857
gdb_7250,CN(C)C(=O)CC#C,4.77787,1.18442,0.96627,3.8563,72.6,-0.2405,0.0282,0.2687,1190.2129,0.139083,-363.85188,-363.842181,-363.841237,-363.887301,33.123,-1644.293835659,-1653.31678757,-1662.800331087,-1532.770426143
gdb_15812,CCOC(=O)C1CC1,6.02687,1.01157,0.93996,1.7106,70.38,-0.2658,0.018,0.2838,1289.1205,0.152947,-384.97252,-384.963829,-384.962884,-385.00664,30.653,-1731.92484,-1742.468873727,-1752.54478574,-1612.951643636
gdb_108824,CCC1=NC(C)C(C)O1,2.67858,1.15855,0.97432,1.3876,83.45,-0.2368,0.0306,0.2674,1359.0355,0.193787,-404.390049,-404.380143,-404.379199,-404.425644,36.264,-2077.466435904,-2090.802884681,-2103.250780714,-1930.183171005
gdb_125023,Cc1c(c(n[nH]1)C=O)N,3.33817,1.22101,0.89998,6.4908,76.89,-0.2108,-0.0391,0.1717,1237.5883,0.124654,-434.0964,-434.087376,-434.086431,-434.130544,31.911,-1596.6759427031,-1605.2332829361,-1614.12257543,-1487.978833723
gdb_20908,CCn1c(ccn1)C,3.04836,1.98096,1.32803,2.5768,74.44,-0.2271,0.0274,0.2545,964.9559,0.154982,-344.019775,-344.011585,-344.010641,-344.053018,29.533,-1737.378520719,-1748.236936455,-1758.313475977,-1617.750832468
gdb_20022,CCC1OC1C1CO1,3.98308,1.36408,1.19745,1.8103,68.5,-0.2628,0.0762,0.339,1070.4361,0.152499,-384.896849,-384.888545,-384.887601,-384.930146,29.846,-1684.440606461,-1695.227486171,-1705.304025693,-1564.95097019
gdb_62753,CC1(O)C2OC(=O)C12N,2.56976,1.56406,1.26868,3.3474,65.41,-0.2346,-0.0012,0.2334,1020.9471,0.121784,-475.003739,-474.994727,-474.993783,-475.036957,33.486,-1562.7295883301,-1571.294458671,-1580.184378674,-1453.55557251
gdb_118804,COCC1(C)CC1C#N,2.31023,1.09395,0.85189,3.4926,81.46,-0.2638,0.0294,0.2932,1418.9543,0.169084,-403.146084,-403.136006,-403.135062,-403.181466,35.938,-1924.718822633,-1936.170234374,-1947.432138397,-1790.6728600891
gdb_23163,ON=C1CC(O)C1C=O,2.34481,1.22546,0.86422,4.1883,70.49,-0.2426,-0.0259,0.2167,1283.3032,0.121152,-474.964005,-474.954743,-474.953799,-474.998997,32.877,-1537.796145724,-1546.204138815,-1555.094058818,-1429.73533087
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_19620,C1CC11C2C3CC1N23,4.68813,1.9749,1.81473,1.6841,71.39,-0.2316,0.079,0.3106,787.658,0.144117,-326.646678,-326.640562,-326.639617,-326.676564,25.213,-1652.2035866041,-1663.4755307711,-1672.958446779,-1537.462938445
gdb_23730,FC1=COC(=N)C=N1,5.78307,1.60811,1.25823,1.9234,58.5,-0.2339,-0.0838,0.1502,844.8743,0.072406,-438.693486,-438.687441,-438.686497,-438.72391,22.577,-1163.7455609321,-1169.728859247,-1175.654426734,-1088.722467419
gdb_45007,N=C1CC2NC2C(=O)N1,2.44276,1.77537,1.16154,2.4443,72.04,-0.2517,-0.0183,0.2335,1031.4651,0.127618,-434.096251,-434.089011,-434.088067,-434.128106,28.231,-1596.582443862,-1606.2592601511,-1615.149180154,-1486.448966781
gdb_113897,CCC1OC1CC(C)=O,4.01422,0.71817,0.66222,3.4287,80.29,-0.2477,-0.0136,0.2341,1772.4446,0.178943,-424.234454,-424.223874,-424.22293,-424.271816,36.959,-1992.1001115441,-2004.1250665111,-2015.979966539,-1852.663219181
gdb_120175,CCCC1C2OC1C2=O,5.05283,0.78566,0.76162,3.0665,77.01,-0.2574,-0.0116,0.2458,1547.1531,0.157578,-422.969454,-422.960636,-422.959691,-423.003621,32.474,-1826.1528464581,-1837.5063667951,-1848.1746473041,-1698.0820246121
gdb_51857,O=COC1COCC1=O,3.56803,1.09502,0.87505,3.8848,63.2,-0.2619,-0.0556,0.2063,1243.9185,0.111188,-494.927153,-494.918898,-494.917954,-494.961028,28.808,-1526.9421225511,-1535.093464461,-1543.390388459,-1424.917944277
gdb_76535,CC1N(C)C11COC1=N,2.65664,1.2154,1.19989,3.6584,78.66,-0.2359,0.0181,0.2541,1180.8851,0.157987,-419.170778,-419.161582,-419.160638,-419.204667,33.666,-1791.610358535,-1802.7260529611,-1813.394960979,-1663.004899021
gdb_85200,CN1CC(=O)C1CC#C,2.56306,1.21079,0.86189,2.2357,79.39,-0.2324,-0.0294,0.203,1316.4287,0.144537,-401.904117,-401.894695,-401.89375,-401.938778,34.212,-1773.224972344,-1783.310924501,-1793.386209005,-1652.097537583
gdb_88444,CC1OC1(C)C1CC1O,2.97126,1.15541,1.07475,2.897,78.75,-0.2289,0.0834,0.3123,1253.5097,0.180148,-424.198427,-424.188721,-424.187776,-424.232686,36.864,-1969.4928448011,-1982.066242634,-1993.920515153,-1828.108792011
gdb_19930,C1C2CC3CCC3C12,3.46765,2.20209,1.80261,0.263,76.52,-0.2568,0.0774,0.3342,828.8158,0.18061,-311.857965,-311.851496,-311.850552,-311.888219,27.185,-1933.049632117,-1946.7663513481,-1958.02888288,-1798.791571531
gdb_34184,N#CC12NC3C4C3C1C24,4.47856,1.49001,1.33637,4.6819,72.4,-0.2431,0.0209,0.2639,929.2272,0.115304,-379.621111,-379.614914,-379.613969,-379.651565,25.622,-1584.050461623,-1593.494472073,-1601.790768562,-1480.28745591
gdb_80122,CC1C2N=COC12C=O,2.70923,1.53659,1.27332,2.8149,70.67,-0.2519,-0.0328,0.2192,1023.2301,0.123812,-437.890357,-437.882407,-437.881462,-437.923025,29.199,-1628.257215655,-1637.489128063,-1646.378420557,-1518.994093557
gdb_109811,CCC1C(C)C1CC#N,3.27368,0.85433,0.7813,4.1824,86.79,-0.278,0.0396,0.3176,1554.6239,0.193221,-367.224534,-367.214123,-367.213179,-367.260762,37.407,-2110.2801365321,-2123.3003207731,-2135.748216806,-1963.6501085021
gdb_48677,O=CC12CC1C(=O)OC2,3.62034,1.21839,1.08583,3.3912,66.79,-0.2735,-0.0463,0.2272,1091.7355,0.112905,-457.805317,-457.797837,-457.796893,-457.837628,27.701,-1587.1647887901,-1595.8030776841,-1604.1000016821,-1484.4152101121
gdb_27393,c1c([nH]c(nc1=O)N)O,2.0153,1.87826,0.97339,7.1395,67.95,-0.2213,0.0039,0.2252,1112.084,0.102825,-470.075554,-470.067765,-470.066821,-470.107671,29.926,-1447.26165724,-1454.816238091,-1462.520166084,-1350.407525617
gdb_50301,N=C1C2OC2CN1C=O,3.31087,1.47443,1.11483,4.9418,67.45,-0.256,-0.0325,0.2235,1037.0523,0.114083,-453.959278,-453.951984,-453.95104,-453.991286,27.248,-1522.9015921,-1531.655970159,-1539.952894157,-1419.601688029
gdb_94570,CC1OCC1C1CCO1,3.02991,1.2068,1.06603,3.1205,78.18,-0.2378,0.0742,0.312,1228.972,0.182536,-424.18825,-424.179298,-424.178354,-424.22277,32.722,-1963.1066857081,-1976.1532253271,-1988.008125355,-1821.8864127671
gdb_131030,c1nc(n(n1)C=O)C#N,2.36589,1.75834,1.00868,1.0761,66.13,-0.3115,-0.1072,0.2044,1039.4502,0.067271,-447.762843,-447.755807,-447.754863,-447.794901,24.412,-1239.446991674,-1244.80842857,-1250.733368548,-1162.560196431
gdb_23384,CC(=NO)C1C2CCC12,2.93285,1.20484,1.05684,0.6135,81.7,-0.2353,0.0139,0.2492,1225.8697,0.170004,-403.079864,-403.070724,-403.06978,-403.114571,34.09,-1883.165176653,-1895.205191836,-1906.467095859,-1748.695645534
gdb_81315,CC1C2CC1C(=C2)C#C,3.82074,1.11599,1.03352,1.0,91.97,-0.2133,-0.021,0.1923,1232.0099,0.159405,-348.69792,-348.689862,-348.688918,-348.73015,32.433,-1929.1145231781,-1940.9462053731,-1951.615113391,-1800.340263743
gdb_92510,CC1CC2OCC2=C1C,2.7006,1.4407,1.03353,1.9788,86.15,-0.2251,0.0128,0.2379,1212.972,0.182493,-387.068313,-387.059562,-387.058617,-387.101459,33.647,-2024.520991538,-2037.6942879751,-2049.548560494,-1882.694544903
gdb_21091,CN1N=NC(=N)N=N1,5.44888,1.80987,1.44353,3.9312,63.01,-0.2512,-0.0874,0.1638,815.4003,0.083459,-406.92521,-406.918364,-406.91742,-406.956824,24.141,-1083.964066672,-1090.332028004,-1096.850591496,-1002.1946239
gdb_62107,CC(CCC=O)C1CC1,3.69485,0.65757,0.58709,2.8688,87.61,-0.247,-0.0185,0.2285,1908.3625,0.203437,-388.293814,-388.283275,-388.282331,-388.330675,37.763,-2165.682278633,-2179.5106944661,-2192.551586504,-2012.816066161
gdb_75863,OC1C(=O)NC=C1C#N,3.5098,1.25794,0.95689,4.7808,68.81,-0.2517,-0.064,0.1877,1120.3782,0.089823,-452.794832,-452.786896,-452.785951,-452.827674,28.604,-1420.052867,-1426.627278793,-1433.737583272,-1330.6472672071
gdb_114512,CC1CC2OC(CO)C12,2.51337,1.33259,1.04547,2.6157,77.97,-0.2422,0.0669,0.309,1224.7495,0.182699,-424.185412,-424.176516,-424.175572,-424.219306,33.849,-1961.3258151661,-1974.407495289,-1986.262395317,-1819.712721591
gdb_9244,NC(CO)C#CC#N,6.45598,0.78359,0.71747,5.5721,71.94,-0.2609,-0.0444,0.2165,1461.496,0.106513,-378.690802,-378.681909,-378.680965,-378.724745,30.455,-1394.954389527,-1401.816827951,-1409.521383453,-1302.251857448
gdb_43597,O=C1OC(C#N)C2CC12,3.27448,1.38756,1.11207,4.6465,65.78,-0.2885,-0.0156,0.2729,1041.5765,0.10211,-436.722004,-436.714834,-436.71389,-436.754028,26.737,-1522.9568128921,-1530.901076832,-1538.605004825,-1426.66053677
gdb_50132,O=CC1CC2(NC12)C=O,4.87456,0.91933,0.83894,2.7583,73.64,-0.2434,-0.0465,0.1969,1316.1081,0.122828,-437.854622,-437.84635,-437.845405,-437.888245,29.819,-1605.8331815401,-1614.86303605,-1623.752328544,-1497.1693305371
gdb_65353,CC1(NC1C1CN1)C#C,4.04718,1.00302,0.91151,2.2652,83.55,-0.2356,0.0311,0.2666,1318.8758,0.158617,-381.985208,-381.976023,-381.975079,-382.018951,34.634,-1811.839366168,-1822.9625907021,-1833.63149872,-1683.3983140121
gdb_14753,CCCOCCC#N,12.9063,0.58889,0.57324,4.0338,74.05,-0.2717,0.0337,0.3054,1901.7919,0.163833,-365.077773,-365.068003,-365.067059,-365.113531,32.837,-1785.701106282,-1796.456610542,-1807.126146069,-1661.018205527
gdb_12578,CC1=C(CCC1=O)N,2.95124,2.06637,1.244,5.5752,74.69,-0.2112,-0.007,0.2042,958.1408,0.142519,-363.924854,-363.916536,-363.915592,-363.957568,30.516,-1690.085677425,-1699.9752192651,-1709.458762782,-1576.863601046
gdb_65478,C1CC1(CC2(CC2)O)O,3.07682,1.1156,1.00235,2.3331,78.21,-0.236,0.0596,0.2956,1282.5598,0.180829,-424.192739,-424.183424,-424.18248,-424.226894,36.596,-1965.9235736091,-1978.7423274611,-1990.597227489,-1824.4742598831
gdb_24228,C1C2N1CC1=C2C=CO1,4.07932,1.5613,1.23232,1.3011,74.19,-0.2086,0.0137,0.2224,977.37,0.127692,-400.739778,-400.73349,-400.732546,-400.770306,25.732,-1670.443390707,-1680.7188505821,-1689.608770585,-1560.093423021
gdb_28138,c1c[nH]c2c1oc(n2)N,5.3418,1.33557,1.06952,1.1217,71.48,-0.1745,0.0294,0.2039,1042.4718,0.104596,-432.909306,-432.902396,-432.901452,-432.940289,27.296,-1479.615393771,-1487.722182542,-1495.426110535,-1382.305690614
gdb_86874,OC1CC(CC1=O)C=O,3.29994,1.06015,0.8748,0.8251,69.14,-0.2602,-0.0421,0.2181,1279.3439,0.134264,-458.997486,-458.988728,-458.987784,-459.032191,31.562,-1707.4099458971,-1717.0233837771,-1726.506299785,-1592.7916619931
gdb_77515,CC1C2(C)OC1(C)C=C2,2.35182,1.82887,1.32066,1.5643,82.61,-0.2287,0.0075,0.2362,1071.7405,0.180311,-387.065251,-387.056253,-387.055309,-387.09789,35.845,-2022.59955898,-2035.6178606941,-2047.472760722,-1880.4549652821
gdb_15685,CCC1OCOC1=N,3.26736,1.75936,1.26421,1.785,65.33,-0.2684,0.0199,0.2883,978.6307,0.142697,-401.018197,-401.010274,-401.00933,-401.050958,28.399,-1611.983397249,-1622.120177635,-1631.603721152,-1498.534790121
gdb_78877,OC1C2C3N2C1C31CN1,2.85008,1.79732,1.36603,1.8131,71.99,-0.2374,0.0578,0.2952,955.7676,0.137086,-417.904937,-417.897644,-417.8967,-417.936465,28.885,-1625.1353583801,-1635.668096945,-1645.151012953,-1508.419311889
gdb_75913,CC1C(=O)NCC11CO1,2.79363,1.43755,1.13109,3.7961,71.75,-0.2432,0.0278,0.271,1104.3994,0.147949,-439.112435,-439.103997,-439.103053,-439.145934,31.589,-1767.270539443,-1777.973332947,-1788.04924496,-1645.1579155521
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_108506,CCC12CCOC1CO2,2.79688,1.42463,1.19571,0.9046,77.26,-0.246,0.0755,0.3215,1138.1649,0.183276,-424.223991,-424.215507,-424.214563,-424.257048,32.657,-1985.5344848771,-1998.8746987081,-2010.729598736,-1843.3961662691
gdb_20779,Cc1c(=O)cnon1,3.37445,2.3458,1.39567,0.9304,60.05,-0.2616,-0.094,0.1676,809.1712,0.082679,-414.608486,-414.601741,-414.600797,-414.639547,24.437,-1206.967125834,-1213.399720593,-1219.918284085,-1125.571050917
gdb_22305,CC1CC(CC=C1)=NO,3.20646,1.09638,0.86378,0.5998,84.92,-0.2392,0.014,0.2533,1360.2656,0.171074,-403.133853,-403.124996,-403.124052,-403.167391,34.119,-1917.0437600541,-1929.2613602841,-1940.523264307,-1781.8406709141
gdb_98661,CCC(=O)N1CC(C1)C,4.08995,0.83728,0.74364,3.9016,85.12,-0.2311,0.0374,0.2685,1620.7014,0.192905,-404.378362,-404.36791,-404.366965,-404.415611,36.46,-2070.132738221,-2083.126567084,-2095.573835608,-1923.887373208
gdb_92506,OC1CC2OCC2(O)C1,2.53984,1.61754,1.4252,2.3634,69.86,-0.2565,0.057,0.3135,998.5647,0.160321,-460.155654,-460.147863,-460.146919,-460.187473,31.65,-1806.3191694951,-1818.316514066,-1828.985422084,-1676.518932845
gdb_107053,CC1OCC2(CO)OC12,4.01104,1.09886,0.98223,2.0741,71.44,-0.2552,0.0699,0.3251,1245.6387,0.158438,-460.146346,-460.137543,-460.136599,-460.180023,32.835,-1800.4783157231,-1811.8406211861,-1822.509529204,-1671.8439907951
gdb_118530,CCOC(CO)CC#C,1.55227,1.31549,0.79291,2.1013,80.99,-0.2479,0.0555,0.3034,1505.6237,0.179054,-424.183901,-424.172963,-424.172019,-424.221102,38.755,-1960.377649067,-1972.177955812,-1984.03285584,-1820.839727755
gdb_54671,CC(=O)C1=CCOC1=N,2.81304,1.43622,0.96203,2.7151,74.69,-0.2537,-0.0694,0.1843,1167.5852,0.123796,-437.931449,-437.923108,-437.922164,-437.965266,30.194,-1654.0428154831,-1663.0293718721,-1671.919291875,-1545.500701226
gdb_117855,CCOC(=NCC#N)N,4.23015,0.77476,0.71823,3.1413,75.76,-0.2504,0.0257,0.2762,1600.748,0.146606,-435.292894,-435.282832,-435.281888,-435.328787,35.226,-1719.635076235,-1729.318167614,-1739.394079627,-1598.664518724
gdb_56717,OC(C#C)C1(CC1)C#N,2.04393,1.59724,1.06671,3.8216,74.91,-0.2828,0.0053,0.2881,1135.1719,0.122038,-400.706035,-400.69677,-400.695826,-400.74018,33.87,-1649.2693545201,-1657.6767201021,-1666.566640105,-1541.1890868871
gdb_129039,N=C1C=CN=NOC1=O,2.73235,1.72014,1.09777,5.0107,70.89,-0.2796,-0.1292,0.1504,994.6851,0.076141,-468.755853,-468.748237,-468.747293,-468.788618,27.063,-1246.989022345,-1252.875056765,-1259.392992748,-1163.912478326
gdb_65670,OC1(CC=O)C2CC1C2,3.7956,1.09539,0.98859,2.7329,76.42,-0.2486,-0.0188,0.2298,1229.214,0.158124,-422.976953,-422.968522,-422.967578,-423.010516,32.278,-1830.858536449,-1842.454902769,-1853.123810787,-1702.408699167
gdb_47885,C1C(=O)C(=O)COCO1,2.37627,1.69644,1.25675,3.666,61.77,-0.2372,-0.0689,0.1683,1000.5398,0.111874,-494.910012,-494.902129,-494.901185,-494.943087,28.582,-1516.1859907821,-1524.57076604,-1532.867690038,-1413.6598053081
gdb_6551,CC1NC1C(C)(C)O,3.04908,1.56015,1.40281,2.4895,74.77,-0.2438,0.0682,0.3119,1030.9142,0.186463,-366.240648,-366.231008,-366.230064,-366.274326,36.302,-1887.564014743,-1900.178200661,-1912.033728198,-1748.204933496
gdb_44038,O=C1NC23CC4C2NC134,3.40344,1.76113,1.5198,3.9536,70.58,-0.2339,-0.003,0.231,873.0051,0.113921,-416.662246,-416.655917,-416.654973,-416.692749,25.99,-1473.187191575,-1482.5477433281,-1490.844667326,-1369.198910131
gdb_75526,CC1=CCCOC(=O)C1,2.0991,1.65622,1.01966,4.2037,78.21,-0.2384,0.0025,0.241,1190.2669,0.159418,-423.066258,-423.057529,-423.056585,-423.100151,32.418,-1886.8982276941,-1898.3075963321,-1908.97650435,-1758.655468382
gdb_111687,CCC1C2OCC(C)C12,2.39609,1.29142,1.12858,1.4401,84.94,-0.2243,0.0801,0.3043,1260.8506,0.206366,-388.283061,-388.273689,-388.272745,-388.317663,35.391,-2158.934674356,-2173.495393192,-2186.53628523,-2004.650919053
gdb_75482,CC1=CCOC1OC=N,2.78326,1.18001,0.90009,3.2083,77.58,-0.255,0.0057,0.2607,1308.2287,0.146776,-439.09569,-439.086663,-439.085719,-439.130372,31.992,-1756.7629012381,-1767.096091941,-1777.172003954,-1635.3926204941
gdb_25169,N=C1OC=CN=C1C#C,3.16237,1.55174,1.04095,2.219,81.29,-0.2295,-0.0833,0.1462,1053.5623,0.089208,-415.58824,-415.580844,-415.5799,-415.620356,27.821,-1427.090380435,-1434.004274597,-1441.115206585,-1337.48523278
gdb_25794,Cc1ccc(o1)C(=O)C,3.70414,1.12587,0.87276,3.837,81.43,-0.2288,-0.0452,0.1836,1304.4666,0.134531,-421.894651,-421.885714,-421.88477,-421.928897,31.818,-1779.5559106451,-1789.057651923,-1798.540567931,-1664.9056237821
gdb_64865,CC1(CC(O1)C#N)C=O,2.689,1.2772,1.02775,4.9535,69.7,-0.2632,-0.0459,0.2173,1167.9629,0.121655,-437.887268,-437.878252,-437.877308,-437.92197,31.724,-1626.3188403541,-1634.881828168,-1643.7717481711,-1518.332071562
gdb_16883,O=C1NCC2CC2N1,3.93564,1.99122,1.53383,3.9272,64.59,-0.2311,0.0592,0.2903,828.8769,0.134369,-379.957507,-379.950879,-379.949934,-379.988178,26.092,-1561.971557458,-1572.032409255,-1580.922329258,-1453.844854159
gdb_21956,c1conc1CCO,7.24909,1.06214,0.93712,1.4322,62.65,-0.2612,-0.0064,0.2548,1166.4487,0.119062,-399.788574,-399.780947,-399.780003,-399.821672,26.82,-1468.235518056,-1476.7809356181,-1485.078487125,-1368.369343233
gdb_34906,N#CC1C2OC2C1C#N,2.02276,1.94501,1.21758,7.3182,66.17,-0.3011,-0.0136,0.2874,988.6357,0.089264,-415.580768,-415.573271,-415.572327,-415.61331,26.95,-1422.401633187,-1429.25214894,-1436.363080928,-1333.063804366
gdb_118569,CCC(COC)COC,2.58569,0.76217,0.61797,2.0654,87.94,-0.2507,0.0839,0.3346,1908.0462,0.225908,-426.607755,-426.595805,-426.594861,-426.646144,41.07,-2225.6646089251,-2240.384087538,-2254.610971586,-2060.130244761
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_123429,C(C1CN1)C1=CN=NO1,5.36144,0.92088,0.81822,4.1197,70.68,-0.264,-0.038,0.2261,1342.6392,0.124958,-434.015426,-434.007662,-434.006717,-434.048906,28.164,-1545.864028937,-1555.21203051,-1564.101323004,-1436.750253981
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_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_85520,CC1CC(=O)CC2OC12,2.42109,1.591,1.07166,2.2351,74.99,-0.2401,-0.0151,0.225,1139.3272,0.159471,-423.048702,-423.040476,-423.039531,-423.081749,31.523,-1875.8816796901,-1887.606685355,-1898.2749658641,-1747.108047764
gdb_75009,CC1=CC2CCOC2C1,3.15571,1.32064,1.15441,1.4108,84.14,-0.2314,0.0278,0.2592,1167.502,0.184784,-387.122657,-387.114596,-387.113652,-387.155433,31.539,-2058.6223406341,-2072.2286182811,-2084.083518309,-1916.5637156691
gdb_56237,NC(=[NH2+])CCCC([O-])=O,3.61509,0.87776,0.74846,9.1685,73.88,-0.2311,0.0069,0.238,1486.8377,0.15942,-456.402603,-456.393064,-456.39212,-456.437443,35.03,-1800.406779697,-1811.3066110271,-1821.975519045,-1672.14205757
gdb_81609,OC1C2CC1C2CC#N,3.78923,0.94542,0.89788,3.9631,76.35,-0.2682,0.0346,0.3028,1322.9547,0.148341,-401.904357,-401.896176,-401.895232,-401.937707,31.22,-1773.3755745041,-1784.2402653301,-1794.316177343,-1651.425475444
gdb_130959,c1n[nH]c(=O)n1CC=O,3.41562,1.11283,0.88881,1.7813,63.73,-0.2365,-0.0476,0.1889,1218.455,0.101224,-470.04594,-470.037865,-470.03692,-470.079961,28.044,-1428.678605714,-1436.053718991,-1443.757019475,-1333.0192512271
gdb_78572,CN1C2C3C(=O)C1C23O,2.35757,1.87592,1.30329,1.7565,68.96,-0.2153,-0.0021,0.2132,983.3614,0.123073,-437.817507,-437.809734,-437.80879,-437.849456,30.189,-1582.543185005,-1591.886166506,-1600.776086509,-1472.828883936
gdb_53192,CC#CC1C2CCOC12,3.01814,1.08662,1.00845,1.3813,84.23,-0.2156,0.0519,0.2675,1297.0784,0.159436,-385.855066,-385.846118,-385.845174,-385.890459,32.162,-1891.0491997291,-1902.3217714051,-1912.990679423,-1764.0037275891
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_79559,OC1C2C3NC3(C#C)C12,2.48948,1.80286,1.24886,1.4409,75.15,-0.2531,0.0188,0.2719,995.861,0.123534,-400.642158,-400.634192,-400.633247,-400.67455,30.842,-1609.185962127,-1618.4084619,-1627.297754394,-1500.005671217
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_17362,CC(=O)C1CC2NC12,3.93277,1.5479,1.49179,3.5494,68.34,-0.2265,-0.0055,0.221,917.7383,0.142046,-363.831667,-363.824103,-363.823159,-363.863928,28.4,-1631.609996242,-1641.972679868,-1651.456223385,-1518.103658286
gdb_83825,CN1C2COC=NCC12,2.97052,1.47242,1.17981,1.8426,75.61,-0.2263,0.0187,0.245,1082.9664,0.161364,-419.167408,-419.159426,-419.158481,-419.199741,30.743,-1789.4956532051,-1801.373143557,-1812.041424066,-1659.913789687
gdb_14914,C#CC1CCOCO1,4.87208,1.46138,1.19414,1.8102,66.74,-0.2597,0.0322,0.2919,980.7204,0.130953,-383.701841,-383.69462,-383.693676,-383.733214,27.573,-1562.4139513031,-1572.103317772,-1580.993865284,-1455.087949488
gdb_106567,OCC12OC(C1O)C2O,2.02548,1.61166,1.17555,1.2017,64.23,-0.2569,0.0488,0.3057,1091.2724,0.134321,-496.016538,-496.007893,-496.006949,-496.049811,32.756,-1582.6893946021,-1592.3731134901,-1601.856029498,-1466.9164941381
gdb_75280,CC1=CCN2C1CC2=O,3.08599,1.45898,1.14111,3.8458,78.04,-0.2417,0.0091,0.2508,1096.7689,0.148908,-401.98334,-401.975544,-401.9746,-402.015656,29.919,-1822.938117851,-1834.0443996421,-1844.120311655,-1700.339174485
gdb_46852,N=C1NCC2CC2C1=O,2.29277,1.85307,1.28182,4.7913,73.73,-0.2327,-0.0476,0.1851,1008.9649,0.138141,-418.001808,-417.99407,-417.993126,-418.034542,29.384,-1685.922782719,-1696.1762797791,-1705.659195787,-1569.963512082
gdb_86451,CC1CC(O)CC(=N)O1,1.90349,1.61092,0.91769,2.1211,77.44,-0.2568,0.0206,0.2774,1278.2016,0.17133,-440.312152,-440.303181,-440.302237,-440.345737,34.229,-1892.2521344821,-1904.397571177,-1915.6594752,-1756.822514593
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_1103,CC(C)(C(=O)N)O,3.38775,2.35583,1.99745,4.672,56.9,-0.24,0.0336,0.2736,738.2224,0.133636,-362.945802,-362.936966,-362.936022,-362.978979,31.741,-1470.4029341421,-1479.077618558,-1487.968793579,-1366.342489163
gdb_74266,CC1(C)N=C(N)C2OC12,2.56832,1.53945,1.26609,1.8656,77.1,-0.2301,0.0157,0.2458,1083.5766,0.159113,-419.211552,-419.20294,-419.201996,-419.244017,34.022,-1817.196410501,-1828.678570183,-1839.347478201,-1687.697378171
gdb_126424,CCc1c(c([nH]n1)N)N,2.88729,1.2432,0.9399,2.0866,79.15,-0.1955,0.0437,0.2392,1279.6096,0.161129,-415.407528,-415.397912,-415.396968,-415.442045,35.464,-1779.298004446,-1790.149517583,-1800.818425601,-1650.7264304181
gdb_111596,COC1C2CC3CN2C13,4.16653,1.27879,1.23399,1.1309,78.46,-0.2291,0.0751,0.3042,1098.7374,0.173322,-403.082467,-403.075074,-403.07413,-403.114462,29.418,-1884.7985825801,-1897.9348559861,-1909.196760009,-1748.6272470531
gdb_72612,CC12COC1(C)C1OC21,2.1237,1.91532,1.61788,1.2305,73.97,-0.2452,0.0777,0.3229,971.4377,0.157565,-422.976324,-422.967996,-422.967052,-423.008621,32.386,-1830.463833288,-1842.1248330351,-1852.793741053,-1701.219569612
gdb_71232,CC12CC3C(CC13)OC2,2.69192,1.79242,1.64728,1.4054,80.96,-0.2358,0.0889,0.3247,960.9438,0.185036,-387.067763,-387.060607,-387.059663,-387.098637,30.572,-2024.1758615881,-2038.3500348801,-2050.204934908,-1880.9237145051
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_101088,CCC(O)C1(CN1)C=O,2.14475,1.36942,0.9603,2.6435,75.99,-0.2466,-0.0242,0.2224,1282.4743,0.16893,-440.270033,-440.260048,-440.259104,-440.304985,36.328,-1865.8220829111,-1877.33122548,-1888.593129503,-1731.250267825
gdb_107956,CC12CC3C1CC23CO,2.61099,1.36524,1.31738,1.4909,83.49,-0.2615,0.074,0.3355,1123.8442,0.181869,-387.01721,-387.00848,-387.007536,-387.050353,33.932,-1992.453399111,-2005.6398732371,-2017.494773265,-1850.625069949
gdb_75010,CC1=CC2COCC2C1,3.22811,1.28709,1.12604,1.4943,84.21,-0.229,0.0302,0.2592,1183.9789,0.184981,-387.118285,-387.110205,-387.10926,-387.151391,31.319,-2055.8788712861,-2069.4732262621,-2081.327498781,-1914.027324291
gdb_65536,CC1(NC2CC1C2)C#N,2.80201,1.5934,1.33495,3.4632,79.01,-0.2426,0.0267,0.2692,1022.9772,0.161513,-382.063338,-382.055572,-382.054628,-382.095192,31.141,-1860.866644338,-1872.880304143,-1883.549212161,-1731.240227681
gdb_121853,CC#CC(C)CCCO,3.82397,0.52562,0.47583,1.4405,92.23,-0.2406,0.0628,0.3034,2329.6875,0.202585,-388.270381,-388.258332,-388.257387,-388.310331,40.974,-2150.9778602361,-2163.8587374791,-2176.899002008,-2000.0500230651
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_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_11827,CC1CC2(CC2)C1C,2.96735,1.77427,1.42286,0.2142,81.86,-0.2582,0.0851,0.3433,1011.1915,0.200075,-313.053571,-313.044997,-313.044053,-313.086137,33.55,-2055.451537657,-2069.6244559311,-2082.072979473,-1909.2733161071
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_112263,CCC1NC(=O)C1OC,2.40477,1.21073,0.88322,2.8466,77.16,-0.2306,0.0261,0.2566,1370.6112,0.169387,-440.298617,-440.288602,-440.287658,-440.334139,35.397,-1883.758800167,-1895.2491174661,-1906.511021489,-1749.544665211
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_86216,CC1CC(C#C)C(C)O1,2.90667,1.16833,0.94275,0.9766,85.0,-0.2458,0.0507,0.2965,1315.8268,0.180983,-387.076117,-387.066454,-387.065509,-387.111044,36.349,-2029.4180717741,-2042.0190800031,-2053.873352522,-1888.7092186681
gdb_31999,COc1ccc2n1CC2,3.68715,1.2954,0.97932,1.0592,81.46,-0.1748,0.0598,0.2346,1204.4424,0.149013,-401.936405,-401.928246,-401.927302,-401.969613,30.234,-1793.485982936,-1804.36447896,-1814.440390973,-1671.4467775981
gdb_20312,C#CCc1ccno1,6.62243,1.29929,1.09344,2.7015,64.47,-0.258,-0.0134,0.2446,1001.9968,0.095094,-361.423173,-361.416144,-361.4152,-361.455201,25.373,-1375.9615746241,-1383.105764589,-1390.217324086,-1289.0509506151
gdb_117510,CCCC(C#C)C(N)=O,2.25044,1.06506,0.76077,2.8157,82.45,-0.2453,0.0223,0.2676,1523.4864,0.168402,-403.158411,-403.147749,-403.146805,-403.195143,38.479,-1932.4541260761,-1943.5390725611,-1954.800976584,-1799.2553006821
gdb_60477,CC(C)OCCCC#C,5.4653,0.50539,0.48017,1.4872,90.0,-0.2506,0.0578,0.3085,2319.1591,0.201689,-388.260891,-388.249375,-388.248431,-388.298997,40.649,-2145.0227998261,-2158.238139366,-2171.279031404,-1992.937836059
gdb_127898,CN=C1N=NON=C1C,2.51467,1.62736,1.00012,2.642,76.41,-0.2517,-0.0866,0.1651,1133.4813,0.109515,-450.035341,-450.026669,-450.025725,-450.069368,30.807,-1409.756699328,-1417.645742476,-1425.942666474,-1307.363545762
gdb_15851,CC1OC(=O)C1C#N,2.68967,2.14849,1.34407,4.4689,58.59,-0.2978,-0.0199,0.2779,876.324,0.095079,-398.639262,-398.631896,-398.630952,-398.671272,25.94,-1374.883514162,-1381.815606085,-1388.927165582,-1287.705571319
gdb_59885,CC(C)OC(=O)C1CN1,3.98898,0.84497,0.79932,2.3355,77.71,-0.2563,0.004,0.2604,1529.3631,0.169735,-440.305479,-440.295672,-440.294728,-440.34089,35.156,-1888.0647669251,-1899.685606096,-1910.947510119,-1753.78097847
gdb_106176,COC12C3CC1COC23,2.74985,1.58903,1.41197,1.2758,74.17,-0.2174,0.0845,0.3019,1015.5492,0.159931,-422.977213,-422.969433,-422.968489,-423.009613,30.164,-1831.0216887891,-1843.0265634681,-1853.695471486,-1701.84205854
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_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_115608,OCC1CCC1(O)CO,3.16197,0.99394,0.90503,1.6606,74.58,-0.2465,0.0599,0.3064,1362.1892,0.180822,-461.339086,-461.328974,-461.328029,-461.373987,37.562,-1921.0817804691,-1933.399782139,-1945.254054658,-1779.844564785
gdb_55431,NC(=O)C1OCOC1=O,2.48011,1.70981,1.15276,0.6622,57.84,-0.2618,-0.022,0.2398,1009.9825,0.101517,-511.023129,-511.015238,-511.014293,-511.056331,28.338,-1438.563754991,-1446.054329924,-1453.757630408,-1342.494637127
gdb_79270,CC1N2C3CC1(C=O)C23,2.6506,1.57092,1.28731,1.1302,75.73,-0.2412,-0.0378,0.2034,1036.3219,0.147136,-401.889885,-401.881935,-401.880991,-401.922631,30.302,-1764.294264256,-1775.3039096611,-1785.379821674,-1641.9651497601
gdb_84256,CC1C=C2CCC2C1=O,2.96972,1.4534,1.0824,2.3718,82.93,-0.2364,-0.0145,0.2219,1148.3256,0.159384,-385.896009,-385.887823,-385.886879,-385.928882,31.442,-1916.7413007161,-1928.4920342501,-1939.160942268,-1788.1145058961
gdb_70230,CC12CC1OC(=N2)C#C,4.21856,1.17162,1.0222,1.1945,79.41,-0.242,-0.0329,0.2091,1171.4721,0.123071,-400.714943,-400.706933,-400.705989,-400.74724,30.859,-1654.8592046921,-1664.054094069,-1672.944014072,-1545.619300427
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_5113,Cn1c(cnc1O)N,3.48298,2.09623,1.32795,2.1184,63.25,-0.1898,0.0553,0.245,879.2969,0.120304,-396.015958,-396.007916,-396.006972,-396.048488,28.855,-1450.045914673,-1458.330288491,-1466.627839998,-1349.463124572
gdb_48483,O=CC1(CCCO1)C#C,2.06685,1.61793,1.20404,1.9107,75.2,-0.246,-0.0382,0.2078,1096.3945,0.134121,-421.800886,-421.792067,-421.791122,-421.835236,32.1,-1720.7175292601,-1730.2933166,-1739.775605099,-1606.1325033331
gdb_37138,C1CC23NC2(C1)C1OC31,3.14695,1.68681,1.66685,0.9786,73.16,-0.2408,0.0707,0.3115,907.1929,0.150391,-401.877935,-401.871306,-401.870362,-401.908586,27.727,-1756.795531706,-1768.6341165001,-1778.710028513,-1633.1517858551
gdb_6217,CC1(C)CCC(O)C1,3.16301,1.61104,1.46938,1.4118,77.16,-0.2573,0.0748,0.3321,1004.6047,0.200348,-350.227642,-350.218829,-350.217885,-350.260305,34.456,-2028.0068040331,-2042.0291201471,-2054.477643689,-1881.6334271841
gdb_34856,C#CC1C2CN1CCO2,3.81183,1.28226,1.17858,0.7982,77.98,-0.2177,0.0342,0.2519,1087.7805,0.148848,-401.865571,-401.85802,-401.857076,-401.897351,30.184,-1749.03701043,-1760.2970319261,-1770.372943939,-1626.1017222401
gdb_24549,c1cnc-2ocncc12,4.06604,1.75343,1.22511,1.8728,74.77,-0.2324,-0.0836,0.1488,913.6544,0.093309,-415.654731,-415.648926,-415.647981,-415.684829,23.073,-1468.8140813541,-1476.7263423351,-1483.836646814,-1377.942620537
gdb_60109,CC(O)CC12CC1OC2,3.71065,0.9618,0.85924,3.3201,78.88,-0.2228,0.0629,0.2858,1409.667,0.180959,-424.181224,-424.171849,-424.170905,-424.215704,35.34,-1958.6978074741,-1971.4789107861,-1983.333810814,-1817.452434173
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_28136,c1nc2c(o1)nc([nH]2)N,5.4714,1.34402,1.08121,3.2112,67.22,-0.1929,0.0027,0.1956,1014.7049,0.093107,-448.960468,-448.953744,-448.9528,-448.991406,25.823,-1363.115837885,-1370.450163077,-1377.561095065,-1272.15527079
gdb_80382,CC1(O)CC2C(O)C12O,2.22528,1.61133,1.39577,2.1831,71.42,-0.2233,0.0656,0.289,1039.9723,0.156883,-460.126818,-460.117565,-460.116621,-460.159785,36.185,-1788.2243199711,-1799.304246384,-1809.973154402,-1659.144463653
gdb_42455,C#CCC(=O)NCC#C,2.32129,1.00906,0.74106,2.9544,77.71,-0.2499,0.0205,0.2703,1480.8307,0.12098,-400.709857,-400.699945,-400.699,-400.746351,34.932,-1651.6676939181,-1659.6690611771,-1668.558353671,-1545.0614449261
gdb_121716,C(CC(=O)NC=O)CO,6.8083,0.55267,0.51606,6.8118,71.8,-0.2507,-0.0289,0.2219,2029.027,0.145172,-476.265183,-476.25476,-476.253816,-476.302679,34.841,-1726.4454314121,-1735.901992042,-1745.977904055,-1606.5849373221
gdb_133372,c1(=O)c(nc(n[nH]1)N)F,3.133,1.48223,1.00699,3.9993,61.61,-0.2258,-0.0718,0.154,1047.0526,0.078889,-510.125406,-510.118229,-510.117284,-510.15708,27.114,-1233.380234662,-1239.541118024,-1246.058426498,-1149.398195156
gdb_28527,c1c(nc(c(n1)O)N)N,3.18315,1.44451,0.99516,0.6529,75.6,-0.1846,-0.0167,0.1678,1114.8973,0.115059,-450.196876,-450.189003,-450.188059,-450.228688,31.273,-1511.121365643,-1519.511788482,-1527.80871248,-1407.338279642
gdb_90571,OC1CC2C(NC=O)C12,3.22406,1.13813,0.99432,4.9273,73.8,-0.2368,0.0368,0.2735,1217.7988,0.148328,-439.075087,-439.066774,-439.06583,-439.108507,31.482,-1743.834333311,-1754.61556544,-1764.691477453,-1621.672136209
gdb_65009,OC1(CC1)C(C#C)C#N,1.93035,1.72158,1.0597,3.1974,74.21,-0.2746,0.005,0.2796,1130.0168,0.121704,-400.702477,-400.693385,-400.692441,-400.736305,33.838,-1647.0366774981,-1655.5526021371,-1664.44252214,-1538.7574895121
gdb_97882,CCC#CCC(=N)OC,3.74482,0.62133,0.56791,2.218,86.3,-0.2424,0.0258,0.2681,2032.0436,0.168826,-403.130387,-403.119572,-403.118628,-403.168667,36.995,-1914.8688138601,-1925.8577514681,-1937.119655491,-1782.6413723981
gdb_104677,CCC1(OC)C2CC1O2,2.14567,1.74149,1.15679,1.2319,78.76,-0.2345,0.0796,0.314,1146.8673,0.180752,-424.139287,-424.130139,-424.129195,-424.173423,34.704,-1932.3819625411,-1945.305510396,-1957.160410424,-1790.920726144
gdb_10805,CC1=CCC(=O)OC1,4.88245,1.49657,1.17022,4.5181,67.8,-0.2555,0.0083,0.2638,998.3994,0.130348,-383.790371,-383.782539,-383.781594,-383.824766,27.745,-1617.9673230731,-1627.273281543,-1636.163201546,-1512.5376534561
gdb_93346,CC1COC(=O)N1C=O,2.35982,1.64571,1.09486,6.8158,66.52,-0.2661,-0.0233,0.2428,1089.4527,0.124334,-475.093566,-475.085226,-475.084282,-475.127012,29.652,-1619.0968392731,-1628.083395662,-1636.973315665,-1510.065895505
gdb_115853,COC1CCC2C(O)C12,2.67555,1.40191,1.20621,2.2139,77.89,-0.2444,0.0745,0.3189,1142.0752,0.183791,-424.211457,-424.202834,-424.20189,-424.244545,33.386,-1977.6692870711,-1990.922277151,-2002.777177179,-1835.5504212421
gdb_59789,CC(O)C1CCCOC1,2.98638,1.048,0.92318,0.4773,81.54,-0.2412,0.0677,0.3089,1383.1439,0.206681,-425.437557,-425.428143,-425.427199,-425.471614,36.248,-2119.2064520571,-2133.740188006,-2146.781080044,-1964.324680677
gdb_108034,CCC12CC3C=CC1N23,4.06067,1.32068,1.17305,1.6553,82.65,-0.2081,0.0054,0.2135,1119.0071,0.172594,-365.979872,-365.972163,-365.971219,-366.012043,30.903,-1957.0951494881,-1970.0337575591,-1981.295661582,-1821.2902792171
gdb_130675,c1c(=O)[nH]c(=O)cnn1,2.46692,1.8079,1.11456,0.5711,65.15,-0.2633,-0.1014,0.1618,989.523,0.078256,-468.816724,-468.809685,-468.808741,-468.848573,25.805,-1285.1861226841,-1291.434229797,-1297.95216578,-1201.534780421
gdb_56594,CC(C(O)C#N)N1CC1,2.40745,1.19069,1.03161,4.9266,76.08,-0.2533,0.025,0.2783,1252.4959,0.158128,-419.178524,-419.168942,-419.167998,-419.213984,34.794,-1796.471043249,-1807.344519201,-1818.013427219,-1668.851400374
gdb_44173,N=C1OC2C(NC12)C#C,5.72287,1.04158,0.95883,3.1431,73.56,-0.2455,0.0044,0.2499,1184.5167,0.112565,-416.728477,-416.720817,-416.719873,-416.760876,29.116,-1514.747740154,-1523.273077428,-1531.570001426,-1411.949215774
gdb_81278,OC1C2OC1C(=O)C2O,2.73997,1.50827,1.30125,1.7009,61.1,-0.2399,-0.036,0.204,987.8631,0.111663,-494.865347,-494.857556,-494.856612,-494.897596,29.485,-1488.1583012971,-1496.600807383,-1504.897731381,-1385.1137933891
gdb_107420,CCC12CC1CC1CC21,2.56649,1.40477,1.27186,0.295,87.95,-0.237,0.0813,0.3182,1166.4238,0.207554,-351.143554,-351.135154,-351.13421,-351.176217,34.151,-2208.068629056,-2223.2399141491,-2236.280806187,-2052.8241574741
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_47554,O=C1CCCC2CC2O1,2.48517,1.70418,1.15823,3.1466,74.76,-0.2586,-0.0069,0.2517,1080.6473,0.160789,-423.047854,-423.040053,-423.039109,-423.080356,30.487,-1875.349552058,-1887.3412490481,-1898.010157066,-1746.233927727
gdb_65388,OC1(CC1N1CC1)C=O,3.16891,1.05307,0.98391,3.6782,75.54,-0.242,-0.0228,0.2192,1268.6402,0.145339,-439.042494,-439.033629,-439.032685,-439.07645,32.937,-1723.381932474,-1733.816779635,-1743.892691648,-1601.5560801961
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_66633,CC12C3C1C1CC3C2C1,3.20184,1.78113,1.63473,0.2039,84.35,-0.2435,0.099,0.3425,945.2258,0.186214,-349.948816,-349.942138,-349.941194,-349.979326,29.181,-2086.2114013281,-2100.6861514311,-2112.541051459,-1942.9868646411
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_843,Cc1coc(n1)O,7.28598,2.14214,1.67258,2.5185,51.67,-0.2205,0.0268,0.2473,703.0693,0.090583,-360.553317,-360.54707,-360.546126,-360.583218,22.747,-1224.8003041051,-1231.545398346,-1238.064589347,-1145.426063186
gdb_23025,CCC1NC1C(C)=NO,3.39216,0.82246,0.77344,1.1691,84.3,-0.2301,0.0098,0.2399,1578.448,0.180899,-420.349023,-420.338793,-420.337848,-420.384637,37.453,-1903.118080326,-1915.3620359341,-1927.216308453,-1762.2241120651
gdb_54090,C(C=O)N(C=N)C(=O)N,2.02557,1.41352,0.87265,6.2252,70.37,-0.2429,-0.0202,0.2227,1266.3289,0.123462,-471.248464,-471.239141,-471.238197,-471.283554,32.834,-1555.421618516,-1563.7907060491,-1572.680626052,-1447.062109378
gdb_71456,OC12CC3C1C2OC3=O,4.1469,1.40514,1.26354,3.4587,63.8,-0.2585,0.0064,0.2649,967.1005,0.113491,-457.763018,-457.756204,-457.75526,-457.794043,27.195,-1560.6217855991,-1569.6779954871,-1577.974919485,-1457.0652303471
gdb_87173,CC(=O)CC1(C)CC1O,2.26736,1.33638,0.98697,3.5952,79.31,-0.2283,-0.005,0.2234,1274.0921,0.179359,-424.233975,-424.22367,-424.222726,-424.269552,38.058,-1991.7995347331,-2003.9970546751,-2015.851954703,-1851.2425388051
gdb_20472,C1OC1C1=CON=N1,6.45738,1.42455,1.25847,2.7188,56.18,-0.2705,-0.0462,0.2243,896.8345,0.083745,-414.604787,-414.598453,-414.597509,-414.636006,22.513,-1204.6459700431,-1211.336471001,-1217.855034493,-1123.349041548
gdb_39260,C1C2CCC3CCC12C3,2.27172,2.08668,1.45975,0.1821,87.8,-0.244,0.0812,0.3253,1015.4873,0.210753,-351.160138,-351.152983,-351.152039,-351.19112,31.237,-2218.4752383121,-2234.4277721101,-2247.468664148,-2062.1759241011
gdb_99375,CCC(=O)NCCC=O,5.93572,0.57566,0.55408,3.7207,78.31,-0.247,-0.0248,0.2222,1998.0885,0.168343,-440.333607,-440.322745,-440.3218,-440.371998,36.613,-1905.715340077,-1916.674157253,-1927.935433767,-1773.3015284421
gdb_78722,CC1C2N3C1CC23C#C,4.54622,1.17496,1.05454,1.8637,84.01,-0.2388,0.0234,0.2622,1171.5716,0.14735,-364.724694,-364.71679,-364.715846,-364.756719,31.337,-1797.3112778,-1808.3504161281,-1818.426328141,-1674.785752987
gdb_10451,O=CC1(CC#C)CO1,2.83932,1.80134,1.31254,2.4297,63.67,-0.2591,-0.0411,0.218,932.5286,0.10367,-382.487618,-382.479497,-382.478553,-382.520548,28.851,-1428.3297107101,-1435.6772135911,-1443.381769093,-1335.35170218
gdb_1400,NC(CC#N)C#N,7.03993,1.47308,1.26905,0.9885,54.96,-0.2841,-0.0074,0.2767,860.1507,0.09046,-319.573727,-319.566389,-319.565445,-319.605346,25.146,-1213.408505719,-1219.468987641,-1225.988178642,-1135.008158768
gdb_76189,CC1C(C)(O)C1(C)C=O,2.0769,1.35301,1.13566,4.1058,81.01,-0.2422,-0.0155,0.2268,1225.296,0.178246,-424.233206,-424.222404,-424.221459,-424.268437,39.318,-1991.3169803121,-2003.202628281,-2015.0569008,-1850.54286627
gdb_128851,COCCn1cccn1,3.7248,0.96562,0.85129,2.507,78.51,-0.2335,0.0289,0.2624,1402.7813,0.160479,-419.214999,-419.206141,-419.205197,-419.250424,31.422,-1819.359434024,-1830.6872264921,-1841.35613451,-1691.717828334
gdb_95034,CC1CCC2C=CCC12,2.51966,1.62467,1.17411,0.2234,89.33,-0.2327,0.0319,0.2646,1147.9304,0.208987,-351.190901,-351.18275,-351.181806,-351.223648,32.905,-2237.779297679,-2253.1068325131,-2266.147724551,-2082.5875368531
gdb_17014,C#CC1C2OC1C2=O,7.06954,1.37757,1.32728,2.3402,61.57,-0.2615,-0.0228,0.2387,883.1231,0.081628,-381.233722,-381.227001,-381.226057,-381.264617,25.053,-1269.3503055601,-1275.799215553,-1282.3177790451,-1188.466277987
gdb_34502,C#CC1=CC2C3CC1C23,4.23167,1.32267,1.16614,1.1843,87.51,-0.2109,-0.019,0.1919,1064.7429,0.13716,-347.498036,-347.49105,-347.490105,-347.529195,28.919,-1804.0281341361,-1814.755400491,-1824.23768899,-1687.9527743341
gdb_22089,CC(=NO)CC(=O)C#N,4.25909,0.7775,0.73239,3.2992,71.12,-0.2626,-0.0914,0.1712,1498.9778,0.108848,-453.924711,-453.914842,-453.913898,-453.961131,33.372,-1501.2104884971,-1508.349030881,-1516.6459548791,-1400.6791541341
gdb_98811,CNC(=O)N1CCC1=O,3.0315,1.24985,0.90013,1.4084,72.52,-0.2527,-0.011,0.2417,1265.9534,0.136327,-455.214402,-455.205278,-455.204334,-455.249206,31.599,-1682.651578302,-1692.034720379,-1701.517636387,-1567.735227623
gdb_69849,CC12CN1C1CC2(O)C1,2.24879,2.0996,1.53016,1.9351,77.82,-0.2254,0.0688,0.2942,962.7589,0.171832,-403.096145,-403.088398,-403.087454,-403.127574,32.385,-1893.381650682,-1906.295785902,-1917.557689925,-1756.855145061
gdb_125280,Cc1cc2c(o1)cn[nH]2,5.3554,1.26705,1.0312,2.9565,75.37,-0.2091,-0.0013,0.2078,1101.606,0.115543,-416.834894,-416.827819,-416.826874,-416.866333,27.117,-1581.5253654071,-1590.417795446,-1598.714091935,-1478.1244323871
gdb_94672,CC12CC1(O)C(O)CO2,2.18999,1.78627,1.37267,0.8148,70.55,-0.2183,0.0598,0.2782,1025.3604,0.158399,-460.148319,-460.139688,-460.138744,-460.180936,34.037,-1801.7163909801,-1813.186627991,-1823.855536009,-1672.416906512
gdb_11321,CN=C1CC(=O)CO1,6.12168,1.29245,1.08902,1.2025,64.75,-0.2493,-0.0409,0.2084,1045.5923,0.117532,-399.830251,-399.822252,-399.821308,-399.864361,27.452,-1494.388210649,-1502.700194863,-1510.99774637,-1395.157074934
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_87735,CN1CC11CC(O)C=C1,3.29776,1.13042,0.97481,0.9118,82.56,-0.2235,0.0078,0.2314,1271.4466,0.170876,-403.123994,-403.115276,-403.114332,-403.157468,33.75,-1910.857148823,-1923.1619728041,-1934.423876827,-1775.613899107
gdb_12187,CC1OC(C#C)C1=O,3.12442,1.66849,1.38754,0.9382,64.8,-0.2528,-0.0401,0.2127,928.5521,0.103994,-382.499459,-382.491421,-382.490476,-382.532314,28.624,-1435.7600447791,-1443.159630907,-1450.8635589,-1342.734973074
gdb_61382,CC(NC(=N)C=O)C=O,3.81551,0.76191,0.72495,2.7523,73.93,-0.2406,-0.0794,0.1612,1560.2653,0.132602,-455.162852,-455.152644,-455.1517,-455.199945,34.544,-1650.303489352,-1659.006411673,-1668.489327681,-1536.823506774
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_24289,C1C2OC2C2=CNC=C12,4.0031,1.5398,1.20448,2.9722,74.79,-0.2071,0.0371,0.2442,988.9424,0.127831,-400.766482,-400.760031,-400.759087,-400.797079,26.59,-1687.2003910431,-1697.3735669511,-1706.263486954,-1576.893721478
gdb_121912,CCCCC(O)C(C)C,3.74381,0.59374,0.56892,1.4323,93.28,-0.2591,0.0685,0.3276,2156.992,0.249398,-390.709261,-390.69708,-390.696136,-390.74714,44.095,-2425.6937703281,-2442.0460273591,-2457.458903417,-2246.7244384741
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_58826,CC(O)C12CC1C1CN21,3.17275,1.33524,1.12814,1.6659,78.24,-0.2192,0.0695,0.2887,1145.8256,0.170053,-403.058299,-403.049697,-403.048753,-403.091314,33.869,-1869.632945068,-1882.010560093,-1893.272464116,-1734.101668721
gdb_63528,CC1(O)CC11CC(=O)O1,3.4952,1.11962,1.03385,5.3299,69.91,-0.2682,0.0114,0.2796,1194.2757,0.13329,-458.967921,-458.959215,-458.958271,-459.001081,32.888,-1688.8576423121,-1698.50371066,-1707.9866266681,-1573.2698570031
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_27923,Cc1c(nc(o1)N)C=O,2.47841,1.41385,0.90607,5.3926,73.21,-0.221,-0.0415,0.1796,1216.3997,0.112348,-454.000802,-453.992318,-453.991374,-454.033969,30.657,-1548.9582758161,-1556.965918165,-1565.2628421631,-1446.3856546761
gdb_107168,CC1C2C3CC3(CO)N12,2.48941,1.54208,1.18913,2.3835,78.73,-0.2315,0.0674,0.299,1113.9668,0.171057,-403.077534,-403.068966,-403.068022,-403.110666,33.244,-1881.7030806831,-1894.1020310141,-1905.363935037,-1746.2452228891
gdb_101684,COC(C)CC(O)CO,2.90879,0.7564,0.69536,3.0562,79.13,-0.2539,0.0619,0.3158,1743.3369,0.202647,-462.550729,-462.539357,-462.538413,-462.588014,40.567,-2053.5470478421,-2066.8514936601,-2079.892385698,-1900.434851842
gdb_16918,N=C1OC2OC1C=C2,4.04672,2.33272,2.12441,2.5532,57.95,-0.2653,-0.0279,0.2374,675.4613,0.097876,-398.59207,-398.586623,-398.585679,-398.621468,22.048,-1345.270109434,-1353.406391128,-1360.517950625,-1256.453113083
gdb_50749,C1CN(C(=O)CN1)C=O,2.97633,1.39277,0.98535,5.5627,70.45,-0.2267,-0.0312,0.1955,1154.1884,0.137657,-455.1853,-455.177094,-455.17615,-455.218874,29.891,-1664.389811384,-1674.349006723,-1683.831922731,-1548.7016246351
gdb_80581,CC1C2C(CN12)C(C)=O,3.62523,1.04403,0.96893,3.5798,79.58,-0.2316,-0.0148,0.2168,1311.1583,0.169353,-403.121826,-403.112533,-403.111589,-403.156543,34.001,-1909.496709311,-1921.440715617,-1932.70261964,-1775.0334532821
gdb_82065,CC(=O)C1C(O)C2CN12,2.54786,1.54776,1.23639,2.1669,71.65,-0.2505,-0.0413,0.2092,1068.9313,0.146837,-439.051544,-439.043022,-439.042078,-439.085097,31.985,-1729.0608889241,-1739.7109716721,-1749.786883685,-1606.9821505191
gdb_36274,N#CCC1C2C3CN3C12,4.6384,0.96522,0.9062,2.9546,76.36,-0.2387,0.0285,0.2672,1274.9634,0.136864,-380.779562,-380.771929,-380.770985,-380.812303,29.281,-1683.137270268,-1693.4572832821,-1702.94019929,-1567.438415866
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_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_94393,OC1CCC11CC=CC1,2.83774,1.30595,1.19539,1.2957,82.58,-0.2368,0.0278,0.2647,1152.1334,0.183725,-387.090471,-387.082192,-387.081247,-387.123224,32.968,-2038.42533596,-2051.8948166451,-2063.749089164,-1896.352278288
gdb_125672,Cc1c(c[nH]n1)CC#N,2.9629,1.22931,0.97334,4.64,74.62,-0.2529,0.0102,0.2631,1193.3172,0.125639,-396.974165,-396.965641,-396.964697,-397.00835,30.414,-1656.648232851,-1665.519955093,-1674.409875096,-1548.232875412
gdb_89244,OC1CC2(O)C3NC2C13,3.03826,1.61534,1.27826,1.8167,70.97,-0.2396,0.0702,0.3098,998.2722,0.1494,-439.022032,-439.014801,-439.013857,-439.053386,29.862,-1710.5418433161,-1722.002040183,-1732.077952196,-1587.08321262
gdb_114459,OCC1OC2C3OC2C13,4.76829,1.16008,1.08886,0.5578,66.91,-0.2431,0.0621,0.3052,1106.4445,0.136559,-458.882929,-458.875828,-458.874884,-458.914669,28.116,-1635.5243973841,-1646.1776176771,-1655.660533685,-1519.045549295
gdb_57472,CC(C)(O)C1CNC1=O,2.50875,1.4203,1.12775,2.5337,75.22,-0.2504,0.026,0.2764,1157.3625,0.169503,-440.316404,-440.306817,-440.305873,-440.350386,36.306,-1894.9203027501,-1906.6791939011,-1917.941097924,-1759.7398039341
gdb_7034,N=COC(=O)NC=O,8.38528,1.00157,0.8947,2.4783,56.69,-0.2767,-0.0423,0.2344,1176.9144,0.082894,-451.851556,-451.84366,-451.842716,-451.884823,26.03,-1222.8198857011,-1228.529590092,-1235.048153584,-1142.552071966
gdb_71701,CC12CN3C4C1C2C34C,3.50746,1.48977,1.40483,1.5768,81.61,-0.2182,0.0793,0.2975,1034.2722,0.171598,-365.969305,-365.961582,-365.960637,-366.000846,31.506,-1950.464261885,-1963.3940848301,-1974.655361344,-1814.264060944
gdb_111943,OCC1C=CC(=O)C1=O,3.24275,1.20082,0.91855,4.6866,68.91,-0.2338,-0.0941,0.1397,1200.152,0.11184,-457.791536,-457.783173,-457.782229,-457.825225,29.88,-1578.5170872611,-1586.6012857081,-1594.898209706,-1476.632215985
gdb_50387,O=CC1CN=C(N1)C#C,3.06859,1.22494,0.97998,1.7931,75.51,-0.2364,-0.0401,0.1963,1178.7954,0.112032,-416.790569,-416.782362,-416.781418,-416.823884,29.85,-1553.711028982,-1561.893118833,-1570.190042831,-1451.4873028461
gdb_79684,OC1C2C3CC3C12C=O,2.57357,1.54545,1.20566,4.0852,75.07,-0.2212,-0.0243,0.1969,1054.1572,0.134765,-421.756575,-421.748591,-421.747647,-421.788885,30.907,-1692.9119779611,-1703.0117353161,-1712.494651324,-1577.046833674
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_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_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_43918,O=C1CC2(CCO2)C=C1,4.24288,1.13079,1.03921,3.6057,75.62,-0.2388,-0.0537,0.1851,1163.3186,0.136435,-421.842538,-421.834868,-421.833924,-421.875475,28.966,-1746.8545341281,-1757.1513293091,-1766.634245317,-1631.382837984
gdb_80199,CC1C2OC(=N)C12C#C,2.23506,1.59934,1.20054,2.669,78.44,-0.2485,0.0076,0.2561,1083.248,0.122383,-400.687406,-400.67896,-400.678016,-400.720295,31.94,-1637.5794893591,-1646.500784812,-1655.390704815,-1528.711070422
gdb_77623,CC1C2(C)COC12C#C,2.11852,1.45959,1.29376,2.0908,84.41,-0.224,0.017,0.2411,1138.4447,0.156504,-385.822296,-385.812935,-385.81199,-385.855922,35.272,-1870.485729799,-1881.4991402581,-1892.167420767,-1742.3314492561
gdb_59188,CC(C)N1C2CC1C2=O,2.58141,1.30428,1.22065,1.9924,80.81,-0.2458,0.0043,0.2502,1165.2573,0.169505,-403.096857,-403.087961,-403.087017,-403.130544,33.798,-1893.82843709,-1906.0215644691,-1917.283468492,-1758.718846791
gdb_126309,CCc1cc(no1)OC,5.64858,0.8523,0.78645,1.7066,76.38,-0.2427,0.0046,0.2473,1494.2649,0.147042,-439.086021,-439.076961,-439.076017,-439.120594,32.236,-1750.6955167171,-1761.007999623,-1771.083911636,-1629.256837492
gdb_128607,COc1conc1C#C,2.27295,1.59427,0.94267,3.8677,73.27,-0.2392,-0.0352,0.204,1169.7627,0.099526,-436.625439,-436.617294,-436.61635,-436.658477,29.585,-1462.361406307,-1469.6938489721,-1477.397776965,-1366.701424311
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_34300,C#CC12COC(C1)OC2,3.43206,1.43594,1.28564,1.9366,73.01,-0.2553,0.0373,0.2925,1006.7508,0.137355,-421.797135,-421.789885,-421.788941,-421.828631,29.085,-1718.3637430011,-1728.9240919621,-1738.4070079701,-1601.987806388
gdb_22506,COCCC(=NO)CO,3.21134,0.71325,0.64193,0.7599,75.81,-0.256,-0.0062,0.2497,1778.8657,0.168161,-477.360038,-477.349309,-477.348365,-477.397024,37.384,-1785.6251776931,-1796.666826057,-1807.92873008,-1652.0736922411
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_5315,CN(C)c1cnco1,4.70144,1.63867,1.25617,3.0273,68.3,-0.194,0.0207,0.2147,949.8519,0.131337,-379.939075,-379.931369,-379.930424,-379.971298,27.692,-1550.40531157,-1559.7897086651,-1568.679628668,-1443.252502239
gdb_58855,CC(O)C12CC1OC2=O,2.62873,1.46573,1.0702,3.571,67.84,-0.2746,-0.0004,0.2742,1118.4326,0.134388,-458.957349,-458.948729,-458.947785,-458.990833,32.052,-1682.2236171641,-1691.9236512861,-1701.4065672941,-1566.839144771
gdb_51670,O=CCN1CC2OCC12,4.9952,0.85657,0.80898,2.5282,73.44,-0.2298,-0.0287,0.2011,1403.7959,0.146381,-439.02918,-439.020845,-439.019901,-439.063341,30.121,-1715.027277648,-1725.794704579,-1735.870616592,-1593.330064715
gdb_129070,[NH2+]=C1C=N[N-]C(C=O)=C1,3.90866,1.16053,0.89522,7.9584,75.31,-0.2331,-0.0721,0.161,1202.5569,0.101568,-432.890709,-432.883023,-432.882079,-432.923057,28.52,-1467.945608898,-1475.565450685,-1483.269378678,-1371.492455526
gdb_20695,Cc1cnoc(=O)n1,3.90575,2.00714,1.33677,5.7594,59.27,-0.2743,-0.1042,0.1701,846.2787,0.082949,-414.661762,-414.654902,-414.653958,-414.693429,24.219,-1240.398295318,-1246.758726542,-1253.277290034,-1159.382490855
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_117912,COCC(C)C(=O)C#N,3.80908,0.79665,0.70666,3.7293,74.63,-0.2708,-0.0871,0.1837,1584.5057,0.144321,-439.09565,-439.085186,-439.084242,-439.132271,35.261,-1756.7378008781,-1766.1692611481,-1776.245173161,-1636.584260085
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_51645,O=CCC1CC2CC2O1,4.81335,0.88068,0.80946,3.6173,76.01,-0.2449,-0.0193,0.2255,1415.7865,0.158807,-423.0223,-423.013862,-423.012918,-423.056645,31.16,-1859.314187072,-1870.9061608291,-1881.575068847,-1731.3550618281
gdb_17022,CC1C2CN1C2C#N,4.08649,1.6618,1.37849,4.3394,70.11,-0.2516,0.005,0.2566,914.4606,0.131612,-342.714952,-342.707897,-342.706953,-342.746131,26.831,-1546.441964726,-1556.235497689,-1565.126045201,-1438.890059671
gdb_122124,COCCC(OC)C=O,2.59624,0.7493,0.60733,2.7812,77.79,-0.2455,-0.0322,0.2133,1850.6475,0.178144,-461.344792,-461.333529,-461.332585,-461.382831,37.598,-1924.6623468231,-1936.2580856341,-1948.112985662,-1785.3942543811
gdb_19191,OC1C2CCC1C2=O,3.52741,1.95662,1.75101,2.7374,63.41,-0.2337,-0.0176,0.2162,799.5446,0.131977,-383.737939,-383.731152,-383.730208,-383.768632,26.573,-1585.065771185,-1595.0274765601,-1603.918024072,-1477.3130632501
gdb_47893,C1CC(=O)C=CCOC1,2.46658,1.50291,1.0815,2.0404,76.87,-0.2432,-0.039,0.2042,1136.9646,0.160221,-423.030828,-423.022552,-423.021608,-423.063943,31.529,-1864.665583824,-1876.359214039,-1887.028122057,-1735.9346225101
gdb_91831,CC1CC2CC2(N1)C#N,3.46152,1.18582,1.07472,5.0937,80.24,-0.2308,0.0298,0.2607,1185.3994,0.160789,-382.076937,-382.06853,-382.067586,-382.109945,32.329,-1869.400139229,-1881.0115657651,-1891.680473783,-1740.4978679581
gdb_78807,CC1C2C3C2C1(C)C3O,2.30197,1.66625,1.41474,1.6911,81.43,-0.2399,0.0823,0.3222,1060.4479,0.181914,-387.045352,-387.036685,-387.035741,-387.077844,34.62,-2010.112757389,-2023.3387645821,-2035.19366461,-1867.8759198681
gdb_55390,CC(=O)C1CCN=CO1,3.39242,1.20011,0.95132,0.964,72.88,-0.2482,-0.0245,0.2237,1223.4654,0.147538,-439.119611,-439.110982,-439.110038,-439.153925,31.357,-1771.7735440271,-1782.3564833121,-1792.432395325,-1650.1723399711
gdb_132398,c1c(cc(nc1O)O)F,2.01125,1.75818,0.93811,1.6741,64.3,-0.2303,-0.009,0.2213,1111.6177,0.090152,-497.93221,-497.925245,-497.924301,-497.963592,27.371,-1421.6272870811,-1428.8110101131,-1435.921942101,-1331.444831146
gdb_57669,CC(C)(CC#N)NC=O,3.93982,0.89638,0.87188,4.1697,76.58,-0.2626,0.0129,0.2755,1364.0179,0.157113,-419.25569,-419.245451,-419.244507,-419.290891,36.689,-1844.8934027431,-1855.3546052821,-1866.0235133,-1717.1112350371
gdb_56195,CC(=O)NCC1CCO1,4.50144,0.75517,0.67829,3.0149,77.8,-0.2397,0.0362,0.2759,1676.042,0.170177,-440.303739,-440.293759,-440.292814,-440.341519,34.234,-1886.9729012651,-1898.485181379,-1909.746457893,-1754.175681631
gdb_51294,O=CNC1=NCC2OC12,4.35382,1.10982,0.93422,4.4575,69.11,-0.2428,-0.0291,0.2137,1193.7405,0.113353,-453.9487,-453.941156,-453.940212,-453.981485,27.698,-1516.263801898,-1524.861302707,-1533.158226705,-1413.45147232
gdb_4528,c1(c(nc([nH]1)N)O)N,3.6238,1.81534,1.22009,1.9246,60.69,-0.1721,0.0546,0.2267,927.2951,0.10918,-412.071537,-412.06359,-412.062645,-412.103296,29.523,-1336.31806604,-1343.77287296,-1351.476800953,-1241.628840467
gdb_113223,CCC1OC1(C)C1CN1,3.22314,0.99907,0.86127,2.4142,82.54,-0.2406,0.0872,0.3278,1446.4801,0.192802,-404.312715,-404.302709,-404.301765,-404.347962,36.76,-2028.9386548981,-2042.212352775,-2054.660248808,-1881.437016867
gdb_105846,CNC12C(N)C1OC2=N,2.106,1.61322,1.21599,1.0012,73.79,-0.2295,0.0153,0.2448,1107.0997,0.147948,-435.21218,-435.203261,-435.202317,-435.245757,33.342,-1668.986314809,-1679.386648975,-1689.462560988,-1546.562446454
gdb_81295,CC1C2COC(=O)C1N2,2.29925,1.7386,1.59142,5.0852,71.0,-0.2403,0.0095,0.2498,964.5408,0.150048,-439.095771,-439.08826,-439.087316,-439.127583,29.392,-1756.8137294671,-1768.098223814,-1778.174135827,-1633.642497893
gdb_50228,O=CC1CC2C3CC3C12,2.86553,1.54287,1.33777,2.7532,78.14,-0.2377,-0.0183,0.2195,1021.3092,0.159843,-385.841938,-385.834424,-385.83348,-385.874023,29.813,-1882.8112615771,-1894.983681159,-1905.652589177,-1753.689989665
gdb_133341,NC1=CC(=N)NN=C1F,3.19736,1.39499,0.97182,2.4583,71.38,-0.2009,-0.0419,0.159,1106.5002,0.102209,-474.164182,-474.156543,-474.155599,-474.196117,29.73,-1394.045756495,-1401.694463696,-1409.398391689,-1297.112558738
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_72391,OC12CC=CC3CC1C23,2.61021,1.94225,1.38195,1.2624,78.96,-0.2334,0.0221,0.2554,971.977,0.161155,-385.865615,-385.858386,-385.857442,-385.896725,30.285,-1897.66879217,-1910.020051817,-1920.688959835,-1767.935698983
gdb_129992,C(=O)Oc1nc([nH]n1)N,6.94914,0.87039,0.78411,7.1499,62.5,-0.2392,-0.0068,0.2324,1341.6805,0.090438,-486.107375,-486.099408,-486.098464,-486.140409,28.232,-1318.625449785,-1325.179153781,-1332.290085769,-1228.724117882
gdb_1994,[O-]C(=O)CC1C[NH2+]1,6.58416,1.72437,1.46603,5.7371,53.84,-0.2533,0.0213,0.2746,801.0763,0.114635,-361.724921,-361.71833,-361.717386,-361.755825,23.818,-1332.140738627,-1340.44707526,-1348.152258271,-1240.024927463
gdb_120064,OCCC1C2CC3C2N13,4.20215,0.93249,0.9037,2.4378,77.86,-0.2368,0.0788,0.3157,1356.1974,0.17191,-403.070894,-403.062677,-403.061733,-403.104327,31.51,-1877.5364209231,-1890.155626913,-1901.417530936,-1742.2674433381
gdb_119360,OCCC12CC(O)(C1)C2,4.83999,0.78382,0.76569,1.2101,79.5,-0.2569,0.0771,0.334,1535.1432,0.181759,-424.174823,-424.165534,-424.16459,-424.2091,35.383,-1954.6811223651,-1967.516191451,-1979.371091479,-1813.308364737
gdb_40018,C1NC11CC2NC2C=C1,3.5722,1.3597,1.13091,1.0801,82.71,-0.2244,0.0038,0.2282,1108.4816,0.162521,-382.027916,-382.020528,-382.019584,-382.059962,29.881,-1838.63902054,-1850.8898787471,-1861.558786765,-1709.133085611
gdb_23712,c1cc(ncc1F)N,5.77148,1.50387,1.1942,2.5861,64.34,-0.2114,-0.0232,0.1882,909.9919,0.097355,-402.809032,-402.802666,-402.801722,-402.839351,24.895,-1372.584948695,-1380.144549618,-1387.256109115,-1284.381028637
gdb_36931,C(C1CC1)C1COCO1,4.36638,0.88496,0.78819,1.2367,78.38,-0.2487,0.0907,0.3395,1483.5077,0.183356,-424.209952,-424.201102,-424.200158,-424.245065,32.336,-1976.7248860261,-1989.8354315631,-2001.690331591,-1835.8767259221
gdb_21347,c1cnn(n1)CC#N,5.7368,1.37641,1.31188,3.4886,60.16,-0.2836,-0.0277,0.2559,906.015,0.086345,-373.709126,-373.702566,-373.701622,-373.741142,22.559,-1245.920374518,-1252.469058442,-1258.987621934,-1165.019404202
gdb_61294,NC(=O)CC(O)CC#N,4.48756,0.7358,0.6659,2.5604,69.92,-0.2515,0.0094,0.2609,1599.3099,0.134919,-455.192923,-455.183162,-455.182218,-455.228582,34.707,-1669.1733124911,-1678.156731335,-1687.639647343,-1554.7934820071
gdb_121896,COCCC([NH3+])C([O-])=O,3.83078,0.77182,0.6669,5.3401,72.38,-0.25,0.0205,0.2705,1665.2356,0.170279,-477.446256,-477.436118,-477.435174,-477.482263,35.885,-1839.7277486551,-1851.1402548381,-1862.402158861,-1705.5619318921
gdb_86053,CC1=C(C)C(=O)C(O)C1,2.3309,1.50215,0.95155,3.5542,80.61,-0.2403,-0.0435,0.1968,1240.5025,0.157705,-423.079617,-423.070043,-423.069098,-423.114317,34.634,-1895.2811204251,-1906.1602439581,-1916.828524467,-1767.5447608761
gdb_4340,Cc1cccc(n1)C,3.51111,1.90882,1.25571,1.3584,78.51,-0.2413,-0.0173,0.224,976.536,0.142921,-326.805628,-326.797683,-326.796739,-326.83941,28.444,-1751.9461421541,-1762.0703723601,-1771.553915877,-1639.650269059
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_43437,C#CC1=CC(=O)CC1=O,3.19162,1.2655,0.9113,2.0072,78.96,-0.2546,-0.1061,0.1485,1171.4034,0.087676,-419.448366,-419.440541,-419.439597,-419.481139,28.713,-1500.1932964081,-1506.8386167181,-1513.949548706,-1411.360612332
gdb_65551,CC1(CC2CC1O2)C=O,2.58834,1.66197,1.35347,1.8796,74.33,-0.2485,-0.0257,0.2228,1013.8666,0.159111,-423.015878,-423.007844,-423.0069,-423.048386,31.2,-1855.2843242741,-1867.1298116671,-1877.798719685,-1726.1724649971
gdb_17408,CC1OC11CC2OC12,4.58442,1.52727,1.49938,0.6128,64.58,-0.2524,0.0746,0.327,902.3728,0.128972,-383.677388,-383.670195,-383.669251,-383.708722,27.357,-1547.0694737261,-1556.776410447,-1565.666957959,-1439.71899906
gdb_23937,c1c(ocn1)C#CC#N,9.82145,0.68344,0.63898,3.7511,85.83,-0.2612,-0.0842,0.177,1569.8052,0.067507,-414.423927,-414.416828,-414.415884,-414.456381,24.804,-1324.325114032,-1329.6482728791,-1335.573212857,-1248.3030261911
gdb_89125,OC1CC1CCNC=O,4.54329,0.60535,0.58656,4.4827,77.78,-0.2471,0.0364,0.2835,1893.6242,0.170224,-440.289834,-440.279877,-440.278933,-440.326526,35.409,-1878.2473886201,-1889.7741014411,-1901.036005464,-1744.767439194
gdb_65259,CC1(CC1)C2CCCC2,3.09743,1.02381,0.99286,0.0977,92.01,-0.2574,0.0795,0.3369,1394.5933,0.230481,-352.366208,-352.35667,-352.355726,-352.401254,36.728,-2347.443398028,-2363.6776833671,-2377.904567415,-2180.3233186211
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_112355,NC1=CC(=O)O[C-]1C[NH3+],3.62841,0.82802,0.68891,9.115,80.47,-0.2186,-0.0395,0.1791,1600.7185,0.132933,-455.196384,-455.18566,-455.184715,-455.233768,37.37,-1671.3451211401,-1679.724248817,-1689.206537316,-1558.047743681
gdb_110746,CCC1N2CC(=O)C12C,2.58163,1.25998,1.07647,2.3946,80.38,-0.2368,-0.0198,0.217,1240.0205,0.169226,-403.132378,-403.122973,-403.122028,-403.16675,34.653,-1916.1181842791,-1927.9919095771,-1939.253186091,-1781.438437645
gdb_116680,CC1(CCC1)N=COC,3.54986,0.81691,0.76865,2.732,87.5,-0.2407,0.0237,0.2645,1615.6842,0.192172,-404.335444,-404.325213,-404.324269,-404.371673,36.921,-2043.201306959,-2056.333815311,-2068.781711344,-1896.315882766
gdb_54157,CC(=O)C1(C)NC1C#C,2.15089,1.44947,1.11591,2.4509,79.57,-0.2386,-0.0194,0.2191,1169.8793,0.144003,-401.911536,-401.901706,-401.900762,-401.94623,35.992,-1777.8804616151,-1787.7103901,-1797.786302113,-1656.773734651
gdb_113594,OCC1OC11CCCC1,4.21944,0.91805,0.83895,2.2888,78.58,-0.2559,0.0689,0.3249,1431.7843,0.183054,-424.221959,-424.213014,-424.21207,-424.25636,33.773,-1984.2593865891,-1997.310318771,-2009.165218799,-1842.964440077
gdb_120119,CCOC1C2OC(=N)C12,3.12603,1.10877,0.99012,3.3607,74.43,-0.2517,0.0187,0.2704,1273.583,0.146319,-439.041175,-439.032536,-439.031592,-439.075408,31.618,-1722.5542481031,-1733.1309122981,-1743.206824311,-1600.902215818
gdb_50520,O=CC1COC11CCC1,2.29473,1.48204,1.08523,1.4301,75.83,-0.248,-0.0332,0.2147,1160.9193,0.158357,-423.005431,-422.996889,-422.995945,-423.039753,31.41,-1848.728737751,-1860.255450572,-1870.92435859,-1720.7551798001
gdb_113488,CCC1OC11CC=CC1,4.3904,0.95286,0.86943,1.6781,84.15,-0.2422,0.0256,0.2678,1416.3941,0.181955,-387.093809,-387.084855,-387.083911,-387.128084,33.805,-2040.5199610021,-2053.565873112,-2065.42077314,-1899.401972028
gdb_54293,CC(=O)C1(CO1)C(=O)C,2.33247,1.54447,1.07097,1.9444,69.4,-0.2502,-0.0411,0.2091,1140.1152,0.131287,-458.975388,-458.965629,-458.964685,-459.011367,34.134,-1693.5432520151,-1702.5285533861,-1712.011469394,-1579.724414577
gdb_55168,CC(=O)C1CC2CCN12,3.04128,1.28678,1.18837,1.258,78.43,-0.2176,-0.0215,0.1961,1147.3582,0.170569,-403.120497,-403.111764,-403.11082,-403.154754,32.405,-1908.6627498501,-1920.958161196,-1932.220065219,-1773.9108396811
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_1799,CC(=O)C1(C)CN1,3.81908,2.55121,1.79293,2.6335,61.35,-0.2509,-0.0217,0.2291,743.6651,0.135478,-325.779372,-325.771683,-325.770738,-325.810984,27.856,-1502.6424640351,-1512.037528783,-1520.928076295,-1397.855991143
gdb_102258,COC(CC(C)=O)C#N,2.59911,0.99007,0.81046,2.9682,73.95,-0.2637,-0.0275,0.2362,1450.372,0.143802,-439.107947,-439.097446,-439.096501,-439.144843,35.492,-1764.4542790511,-1773.8625214881,-1783.937805992,-1644.473303233
gdb_95928,NC1(COCC1O)C#N,2.3309,1.45269,1.26372,2.0596,68.56,-0.2667,0.0161,0.2829,1063.9787,0.137122,-455.144945,-455.13637,-455.135425,-455.178271,32.072,-1639.0666856891,-1648.794330207,-1658.276618706,-1523.222876708
gdb_26347,Cc1cocc1C(C)C,2.39255,1.34301,0.9753,1.0531,84.4,-0.2132,0.0285,0.2417,1293.3165,0.181863,-387.133561,-387.123988,-387.123043,-387.168093,35.653,-2065.46469877,-2078.1221828091,-2089.976455328,-1924.5079796091
gdb_115421,CCC1OCC(O1)C#N,4.30802,0.90989,0.83,3.2627,73.1,-0.2854,0.006,0.2914,1407.8634,0.147472,-439.102031,-439.093086,-439.092142,-439.13678,31.796,-1760.7419358071,-1771.1265822481,-1781.2024942611,-1639.413698166
gdb_29446,CC1=CCc2c1nc[nH]2,3.09707,1.65446,1.09292,3.4279,81.13,-0.1892,0.0096,0.1987,1076.6522,0.1387,-380.920427,-380.912995,-380.912051,-380.952116,28.973,-1771.5313255531,-1781.9774678761,-1791.460383884,-1655.1723316831
gdb_15196,OCCCCC1CO1,8.72984,0.6195,0.60516,1.2033,72.41,-0.2632,0.0791,0.3423,1817.7052,0.175542,-386.113789,-386.104274,-386.10333,-386.149287,32.951,-1820.2297890071,-1832.0338608061,-1843.296392338,-1688.750338273
gdb_67352,NC12C3NC1C3OC2=O,2.99564,1.95471,1.36969,3.8343,64.74,-0.2465,-0.0053,0.2412,894.9089,0.114652,-453.903749,-453.897031,-453.896087,-453.934618,27.032,-1488.056644839,-1497.1724680821,-1505.46939208,-1384.042008017
gdb_89688,OC1CC2(CC12O)C=O,2.74421,1.29358,1.06941,3.3637,71.28,-0.242,-0.0198,0.2222,1142.4928,0.133464,-458.938643,-458.929621,-458.928677,-458.972352,33.192,-1670.4854338101,-1679.933209314,-1689.416125322,-1555.2421509421
gdb_42282,O=C(C#C)C1CN=CO1,3.71514,1.18503,1.01114,3.3481,68.96,-0.2578,-0.0708,0.187,1132.7669,0.10004,-436.666578,-436.65846,-436.657516,-436.700513,28.512,-1488.1764990581,-1495.525884466,-1503.229812459,-1393.0793926351
gdb_61115,CC(CC#N)(C=O)C#C,2.55067,1.21225,1.05806,5.0449,75.74,-0.269,-0.0484,0.2206,1180.9301,0.120342,-400.737593,-400.727756,-400.726811,-400.772459,34.745,-1669.072283542,-1677.1207139761,-1686.01000647,-1561.4444498981
gdb_48269,O=CC(CC1CO1)C#N,2.42532,1.11906,0.80779,3.7369,70.0,-0.2811,-0.0549,0.2262,1357.6021,0.121906,-437.876042,-437.866878,-437.865933,-437.911562,31.286,-1619.2744243201,-1627.7445408021,-1636.633833296,-1511.8009578901
gdb_128769,COCc1c(cno1)N,3.39321,1.10849,0.85707,3.8288,72.7,-0.207,-0.0027,0.2043,1318.5738,0.136013,-455.117803,-455.108906,-455.107962,-455.152118,31.72,-1622.034836411,-1631.560423031,-1641.043339039,-1506.811633831
gdb_23460,ON=C1C=CCN2CC12,3.323,1.33798,1.04703,1.3491,80.94,-0.2196,-0.0349,0.1847,1129.6569,0.137377,-417.950192,-417.942606,-417.941661,-417.98217,29.848,-1653.5332781751,-1663.8821566031,-1673.364445102,-1537.0996107341
gdb_79402,CC1C2C3OC2(C)C13O,2.55598,1.51711,1.41129,2.634,75.21,-0.2227,0.065,0.2877,1053.0247,0.156581,-422.943361,-422.934574,-422.93363,-422.976128,33.892,-1809.7792541211,-1821.152227237,-1831.821135255,-1680.829919675
gdb_32733,CCCc1c(nc[nH]1)N,3.11502,0.98229,0.78942,3.029,83.03,-0.1793,0.0384,0.2177,1488.4132,0.172326,-399.376328,-399.366653,-399.365709,-399.412365,34.956,-1908.32389499,-1920.027565349,-1931.289469372,-1774.3287606751
gdb_124654,CC(C)Oc1n[nH]nn1,4.40602,0.99873,0.89989,0.4578,70.67,-0.252,-0.0245,0.2275,1310.8328,0.13633,-451.314627,-451.306079,-451.305135,-451.348514,30.803,-1584.668557988,-1594.41251774,-1603.895433748,-1468.8165913901
gdb_41652,C1OC2C3C4C3C2C4O1,3.21314,2.088,1.71008,2.0047,68.81,-0.2486,0.0983,0.347,824.3632,0.139912,-421.777896,-421.772139,-421.771195,-421.807687,24.957,-1706.2910973501,-1717.788317248,-1727.271233256,-1588.8452578921
gdb_95993,[NH3+]C1CCCC1C([O-])=O,2.25116,1.54114,1.03723,5.6833,74.18,-0.2508,0.0234,0.2741,1181.3028,0.173628,-440.336916,-440.328333,-440.327389,-440.371214,32.603,-1907.7917673581,-1920.1806775451,-1931.442581568,-1772.8095613861
gdb_125874,CC1CC1C1=NC=NN1,3.63098,1.11948,1.0961,3.2946,77.26,-0.2464,0.0115,0.258,1187.9105,0.150108,-398.148768,-398.140648,-398.139704,-398.18312,30.013,-1765.8705668641,-1776.7729082301,-1786.848820243,-1644.189041656
gdb_34304,N#CC12CCC(CC1)C2,3.13624,1.40219,1.25194,4.4066,81.92,-0.3004,0.0378,0.3382,1075.2973,0.175165,-366.061042,-366.053599,-366.052654,-366.092752,30.17,-2008.030055018,-2021.1355804831,-2032.396856997,-1871.935903098
gdb_83049,CN1C2CC=CC(O)C12,2.15432,1.82882,1.36272,2.147,79.7,-0.2204,0.0107,0.2311,1039.2037,0.171972,-403.121921,-403.113458,-403.112514,-403.154517,33.032,-1909.556322666,-1922.021161442,-1933.283065465,-1773.762120048
gdb_92765,CC1CC=C(C1)C1CO1,3.69361,0.96334,0.82889,1.7017,86.37,-0.231,0.0129,0.2439,1446.7025,0.18279,-387.088949,-387.080158,-387.079214,-387.122821,33.321,-2037.4702672621,-2050.6184633391,-2062.473363367,-1896.0993921611
gdb_116064,CCC1CC(=O)OCO1,3.5821,1.05194,0.84913,3.8449,72.15,-0.2654,0.0072,0.2725,1355.6293,0.159402,-460.209047,-460.200257,-460.199313,-460.243047,32.161,-1839.8237575321,-1851.1942206121,-1861.8631286301,-1711.392118011
gdb_63538,CC1(C)OC11CC2CC12,3.02975,1.31361,1.16509,1.6465,82.69,-0.244,0.0853,0.3292,1172.4633,0.180667,-387.054608,-387.045649,-387.044705,-387.087775,34.912,-2015.920980693,-2028.9637552581,-2040.818655286,-1874.107711747
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_32134,COc1cccc(n1)N,2.78612,1.43123,0.95185,1.8176,81.22,-0.1983,0.0013,0.1996,1201.691,0.138025,-418.078881,-418.070743,-418.069798,-418.111426,31.169,-1734.2867838761,-1744.2892773361,-1753.771565835,-1618.208914038
gdb_60181,CC(C)CC1NC1C#N,3.0268,0.8602,0.73231,4.7051,84.24,-0.2743,0.0165,0.2908,1597.7777,0.181739,-383.26692,-383.256886,-383.255942,-383.302801,36.418,-1988.2735616621,-2000.6411365431,-2012.496036571,-1847.8031619761
gdb_83114,CC12CN=COC1C2O,2.29128,1.75695,1.46761,2.2728,71.32,-0.2453,0.028,0.2733,991.4715,0.147891,-439.07452,-439.066143,-439.065199,-439.107228,31.709,-1743.4785357081,-1754.2196072611,-1764.295519274,-1620.869552198
gdb_88716,CN1CC1C1NC1C#C,2.5268,1.3498,1.09505,2.3644,82.38,-0.215,0.03,0.245,1177.3169,0.157953,-381.963041,-381.953869,-381.952925,-381.99715,34.354,-1797.929374165,-1809.060756316,-1819.729664334,-1669.717990303
gdb_22662,CCC1=CC(=NO)CN1,3.76687,0.90885,0.77501,2.8992,86.86,-0.1823,-0.0081,0.1742,1489.8277,0.159294,-419.188094,-419.178787,-419.177843,-419.2226,34.371,-1802.476304379,-1813.5223453061,-1824.191253324,-1674.2580179181
gdb_116904,CC1(CO1)C#CCCO,4.57398,0.56116,0.5442,0.8326,82.57,-0.2474,0.0309,0.2783,2057.4437,0.156182,-422.973851,-422.963413,-422.962469,-423.010914,36.331,-1828.9120035311,-1839.248959288,-1849.917867306,-1702.658447749
gdb_83939,CN1C2CCCC1C2=O,2.28196,1.65478,1.45762,2.1253,79.32,-0.2329,-0.0061,0.2267,1043.1346,0.172528,-403.148439,-403.140391,-403.139447,-403.180716,31.605,-1926.196606328,-1938.9218613391,-1950.183765362,-1790.2022283391
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_10334,CN(C)C(CO)C=O,2.27891,1.84427,1.19482,3.3453,68.73,-0.2432,-0.0288,0.2144,1055.6281,0.163014,-402.179376,-402.169861,-402.168916,-402.214081,33.603,-1712.782050446,-1723.6969419921,-1734.36585001,-1587.182359042
gdb_16087,N#CC12CC1C=CC2,4.42137,1.74499,1.4912,4.2746,70.69,-0.2532,-0.0035,0.2497,848.836,0.120789,-325.542333,-325.535824,-325.53488,-325.572817,25.457,-1587.068779913,-1596.317007555,-1604.614559062,-1486.074343908
gdb_64719,NC1(CC#N)CN2CC12,3.92078,1.08979,1.03256,3.1763,75.5,-0.2415,0.02,0.2615,1189.0181,0.148338,-398.087633,-398.079158,-398.078214,-398.120802,32.162,-1727.507804149,-1738.18737982,-1748.263291833,-1605.083935794
gdb_106317,CCC12CC(C)C1C2C,2.61479,1.15643,0.99025,0.2448,93.45,-0.2377,0.084,0.3217,1388.8473,0.228361,-352.340527,-352.330366,-352.329421,-352.375119,38.978,-2331.3283393991,-2347.1716866311,-2361.39794317,-2163.923370906
gdb_79002,OC1C2C3C4N=C1N2C34,3.67818,1.92837,1.74087,2.5801,67.44,-0.2311,-0.043,0.1881,798.0199,0.114619,-416.693172,-416.687377,-416.686432,-416.723029,24.745,-1492.593534909,-1502.2891764681,-1510.585472957,-1388.1998826511
gdb_71038,OC12CC34OCC(C13)C24,3.92483,1.64417,1.37423,1.392,71.46,-0.2272,0.0693,0.2965,929.8351,0.136707,-421.720873,-421.714248,-421.713304,-421.751369,27.908,-1670.508651643,-1681.461193729,-1690.944109737,-1553.50520603
gdb_132760,Cc1c(cccc1F)F,2.27657,1.74681,0.99447,0.7636,71.4,-0.2437,-0.0083,0.2354,1088.9165,0.111582,-469.953164,-469.945372,-469.944428,-469.986224,29.043,-1623.1536849581,-1631.5968185531,-1639.893742551,-1521.3045816951
gdb_89759,OC1CC2(CO2)C11CC1,2.45045,1.56115,1.14837,0.8765,75.63,-0.2575,0.0614,0.3189,1109.411,0.15812,-422.974542,-422.966085,-422.965141,-423.007566,32.889,-1829.34561225,-1840.925663336,-1851.594571354,-1700.5575476171
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_94270,CC1CCC11C2CC1O2,2.94085,1.48326,1.20516,1.9614,81.91,-0.2296,0.0783,0.3079,1110.4846,0.182444,-387.009087,-387.000958,-387.000014,-387.041714,32.328,-1987.3561435041,-2000.9197505391,-2012.774650567,-1845.2040196981
gdb_124135,CC#Cc1cnncn1,6.12775,0.84553,0.74647,4.4546,85.28,-0.2382,-0.0817,0.1565,1459.0188,0.101313,-395.716512,-395.708419,-395.707474,-395.751103,27.791,-1495.3112763881,-1502.676349521,-1510.379650005,-1400.5216493751
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_15038,O=CC(C=O)C1CO1,2.66476,1.72771,1.11647,1.4478,58.7,-0.261,-0.0544,0.2066,1003.0681,0.103592,-419.659322,-419.651028,-419.650083,-419.693716,27.452,-1399.399663283,-1406.637979598,-1414.341907591,-1307.0843042571
gdb_64998,C1CC1(C(=O)NC=N)O,3.68249,1.04345,0.87356,4.4845,73.69,-0.2364,-0.0142,0.2222,1315.299,0.135303,-455.155973,-455.146928,-455.145984,-455.190238,33.103,-1645.9868549411,-1655.419570229,-1664.902486237,-1530.7322769111
gdb_101739,CCC(C)CC1CCO1,3.64031,0.71754,0.70035,1.5156,89.87,-0.2403,0.0799,0.3202,1800.1502,0.228039,-389.483731,-389.47307,-389.472125,-389.520634,38.619,-2284.514285472,-2300.0432506951,-2314.269507234,-2118.303466606
gdb_120715,COCC1NC1C(N)=O,2.61557,1.12444,0.85266,4.6033,73.15,-0.2298,0.0279,0.2577,1364.2912,0.159079,-456.333165,-456.323541,-456.322597,-456.368458,34.62,-1756.8338097551,-1767.6803028201,-1778.349210838,-1628.853349205
gdb_101753,CC#CCCC(O)CO,5.72514,0.48987,0.46783,2.3575,84.68,-0.2437,0.0562,0.2999,2335.9123,0.179654,-424.201216,-424.189883,-424.188938,-424.240251,39.067,-1971.2429674021,-1982.7954080921,-1994.6496806111,-1832.8558975961
gdb_98980,CCC(=O)NC(=N)CO,4.04007,0.79226,0.67226,2.1178,76.06,-0.255,-0.0099,0.2451,1659.463,0.158208,-456.387306,-456.377003,-456.376059,-456.424264,36.024,-1790.8077745241,-1801.228188978,-1811.897096996,-1663.8721164591
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_84172,CC1C=C(C=O)C2CC12,3.41472,1.17555,0.96653,3.512,84.29,-0.2454,-0.0548,0.1906,1245.9051,0.159546,-385.907429,-385.899186,-385.898242,-385.940253,31.617,-1923.907453496,-1935.6224190171,-1946.291327035,-1795.249910735
gdb_91007,CC1CN2C3CC2C3O1,4.1553,1.37978,1.21441,0.3775,79.31,-0.211,0.0914,0.3024,1081.8133,0.172796,-403.08338,-403.076121,-403.075177,-403.114735,29.94,-1885.371498297,-1898.5918579091,-1909.853761932,-1748.79855701
gdb_10530,COCC1(CO)CN1,2.76239,1.62216,1.18628,3.2457,68.55,-0.2429,0.0669,0.3098,1071.8443,0.16433,-402.150864,-402.141624,-402.14068,-402.185035,32.754,-1694.8905138381,-1705.9779703591,-1716.647505886,-1568.955732628
gdb_133695,CC1C(N1C)C(F)(F)F,2.61009,1.13051,0.96322,3.0958,62.22,-0.243,0.0792,0.3222,1253.7449,0.130781,-549.491442,-549.482149,-549.481205,-549.526041,33.318,-1578.4028806231,-1587.6799736791,-1597.1628896871,-1463.671645099
gdb_64305,CC1(O)CCC=C1C=O,2.38357,1.56267,1.18355,3.4568,79.53,-0.2535,-0.0648,0.1888,1106.7049,0.158385,-423.062316,-423.053523,-423.052579,-423.09545,33.637,-1884.4245872161,-1895.7937952781,-1906.462703296,-1755.7055485731
gdb_81883,OC1C2OC2(C=O)C1=O,3.2319,1.29934,1.01724,3.3901,60.69,-0.2509,-0.0644,0.1865,1094.9623,0.085472,-493.656799,-493.648341,-493.647397,-493.690614,29.024,-1357.6351742791,-1363.8820263741,-1370.992958362,-1268.9443072371
gdb_104918,CNC1(CC1(C)O)C#N,2.04346,1.55905,1.05135,6.0436,77.38,-0.234,0.0333,0.2673,1201.1143,0.156384,-419.189079,-419.178827,-419.177883,-419.223877,37.516,-1803.094400744,-1813.5474456661,-1824.216353684,-1675.0593469111
gdb_35517,N#CC1CC2CCC1O2,3.08956,1.43478,1.32817,2.9682,73.92,-0.2739,0.0304,0.3044,1017.4175,0.15146,-401.983243,-401.976119,-401.975174,-402.015024,28.157,-1822.8772494781,-1834.405217317,-1844.480501821,-1699.942588797
gdb_79053,OC1C2C3N4CCC13C24,3.68955,1.63519,1.3862,1.8058,75.04,-0.2164,0.0725,0.2889,952.189,0.149633,-401.835231,-401.828519,-401.827575,-401.865964,27.942,-1729.99838737,-1741.784888917,-1751.86080093,-1606.406097257
gdb_89102,OC1CC1COCC#N,5.26744,0.61843,0.58791,4.8099,74.39,-0.2674,0.0135,0.2809,1829.1178,0.145756,-439.056937,-439.047245,-439.046301,-439.093051,33.799,-1732.4450449611,-1742.360942179,-1752.4368541921,-1611.973357105
gdb_20060,C1NC1C1COC=N1,4.45204,1.6151,1.49269,1.1921,63.67,-0.2462,0.0232,0.2694,875.6831,0.133212,-379.900475,-379.893581,-379.892636,-379.932279,25.308,-1526.18346417,-1536.077398573,-1544.967318576,-1418.767728568
gdb_23510,ON=C1CC2CC3C1N23,3.93434,1.30603,1.17417,1.4751,75.41,-0.2283,0.0032,0.2314,1061.2452,0.137793,-417.935708,-417.928648,-417.927703,-417.967141,28.387,-1644.444437819,-1655.1233859811,-1664.60567448,-1527.668777973
gdb_38081,C1C2C=CC3C4OC23C14,2.46203,1.7926,1.55334,2.712,78.61,-0.2092,-0.0475,0.1617,943.469,0.138274,-384.701605,-384.69455,-384.693605,-384.73294,28.209,-1795.093660994,-1805.7770017191,-1815.259290218,-1678.8727191041
gdb_34616,N#CC1=NCC2CCN12,3.14149,1.51053,1.11833,5.3357,75.57,-0.246,-0.0522,0.1938,1057.4158,0.127026,-396.928726,-396.921422,-396.920478,-396.960886,27.336,-1628.1348514,-1637.772134622,-1646.662054625,-1518.448788236
gdb_87739,CC1CC11CC(N1)C#N,4.71908,0.87291,0.83005,4.9733,81.53,-0.2334,0.0178,0.2512,1422.7094,0.159151,-382.047375,-382.038494,-382.03755,-382.081269,33.279,-1850.8497181711,-1862.1637054411,-1872.832613459,-1722.5034198741
gdb_56927,CC(C#C)N1CC1C#C,2.12177,1.42236,1.00564,1.1694,84.45,-0.2343,0.0303,0.2646,1231.8241,0.143967,-364.708302,-364.698643,-364.697699,-364.742754,36.022,-1787.025150272,-1796.9630103051,-1807.038922318,-1666.022589802
gdb_114505,OCC1CC2CC(=O)N12,2.36588,1.84897,1.30041,3.2539,71.85,-0.2452,-0.012,0.2332,1007.0317,0.14878,-439.073958,-439.066174,-439.06523,-439.10631,30.174,-1743.1258756501,-1754.2390600401,-1764.314972053,-1620.2934989361
gdb_10899,OC1C(=O)C2CC12O,3.12665,1.97691,1.5414,2.4929,58.33,-0.235,-0.0201,0.2148,828.7955,0.10526,-419.650838,-419.643173,-419.642228,-419.682656,28.209,-1394.0758769271,-1401.708896403,-1409.412824396,-1300.144054717
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_82267,OC1C2NC2C=C1C#C,3.30154,1.38012,1.07961,2.7789,79.94,-0.2295,-0.0318,0.1977,1094.2028,0.124689,-400.692669,-400.684879,-400.683935,-400.724848,30.572,-1640.882069226,-1650.215010583,-1659.104930586,-1531.568118899
gdb_5409,c1cnccc1CO,5.19886,1.49354,1.16868,3.7134,69.42,-0.2471,-0.0169,0.2301,971.4487,0.121025,-362.713773,-362.706668,-362.705724,-362.746342,25.738,-1557.9730701101,-1566.8466748791,-1575.144226386,-1458.0309666981
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_81084,CC1C2NC1(C=O)C2=O,1.94438,1.83043,1.16332,3.2187,72.39,-0.2543,-0.0456,0.2087,1075.4397,0.122838,-437.835377,-437.827069,-437.826124,-437.86853,30.33,-1593.756770835,-1602.764035021,-1611.653327515,-1484.7979906021
gdb_3267,C1CC=CCOC1,3.41786,3.21034,1.7926,1.2578,65.92,-0.2414,0.0209,0.2622,727.907,0.15044,-309.718312,-309.711765,-309.71082,-309.748924,24.81,-1612.930935839,-1623.931796118,-1633.415339635,-1501.13957998
gdb_94334,CC1OCC11CC1C#N,2.6274,1.25709,1.08984,3.6848,76.77,-0.2585,0.0205,0.279,1176.2781,0.146899,-401.932796,-401.924064,-401.92312,-401.966642,32.057,-1791.2213029551,-1801.740236322,-1811.816148335,-1669.582448359
gdb_83062,NC1C2NC=NC12C#N,2.82403,1.52987,1.27158,5.9179,71.1,-0.2359,-0.0069,0.2291,997.3632,0.114675,-412.98328,-412.975491,-412.974547,-413.015351,29.601,-1513.763806042,-1522.207567146,-1530.504491144,-1410.399268544
gdb_71947,OC12CC3OC(CC1)C23,2.62542,1.9468,1.45052,1.3429,73.37,-0.2417,0.0655,0.3072,946.9686,0.160738,-423.006698,-422.999365,-422.998421,-423.038529,29.783,-1849.523791654,-1861.809162856,-1872.478070874,-1719.987108784
gdb_33482,C#CC1(CN2CC12)C#N,2.24207,1.73465,1.17351,4.1101,75.04,-0.2611,0.0001,0.2612,1043.1773,0.111899,-379.589386,-379.581428,-379.580484,-379.621832,30.1,-1564.142738598,-1572.4817056991,-1580.778629697,-1461.629730813
gdb_36680,N#CCCC1NC1C#N,3.3205,0.78917,0.67669,6.9974,74.62,-0.2942,0.0003,0.2946,1573.5009,0.124715,-396.929656,-396.920777,-396.919833,-396.964522,31.083,-1628.71843477,-1637.367391317,-1646.25731132,-1520.73041096
gdb_162,C1C2CCC12,9.13872,6.09542,4.76786,0.2527,48.92,-0.2519,0.0987,0.3506,350.7167,0.116089,-195.179738,-195.175335,-195.174391,-195.206606,16.868,-1219.685478246,-1228.476879336,-1235.59032136,-1137.425950945
gdb_46587,O=C1CCC23CCC12N3,2.67498,1.80538,1.37213,2.9345,76.31,-0.2359,-0.0183,0.2176,977.9655,0.149843,-401.926776,-401.919587,-401.918642,-401.958213,29.03,-1787.4436987751,-1798.930878529,-1809.006163033,-1664.2931749981
gdb_50126,O=CC1OC2(CC12)C#C,4.83148,1.04829,1.0044,3.5782,74.81,-0.2425,-0.0377,0.2048,1173.4212,0.109613,-420.547051,-420.538875,-420.537931,-420.580071,30.282,-1561.7764021591,-1569.9785722981,-1578.275496296,-1459.727751034
gdb_122372,OCCCC1C2CC1O2,5.23142,0.63572,0.62774,3.102,79.41,-0.2338,0.076,0.3097,1812.4048,0.181816,-424.144299,-424.135135,-424.134191,-424.179404,33.807,-1935.5270376491,-1948.44054536,-1960.295445388,-1794.6738574731
gdb_126139,CCC(C)C1=CC=NN1,3.68024,0.91318,0.88797,2.7815,84.79,-0.2301,0.0287,0.2588,1439.4469,0.183946,-383.304476,-383.295091,-383.294147,-383.339594,34.527,-2011.8402896661,-2024.6151178881,-2036.470017916,-1870.891100613
gdb_8060,OC12CN(C1)C2C=O,3.51426,1.88049,1.57251,3.5399,62.39,-0.2529,-0.0355,0.2174,832.3152,0.118094,-399.718288,-399.711135,-399.710191,-399.749697,26.76,-1424.130420482,-1432.97327731,-1441.270828817,-1323.204382958
gdb_8498,CC12CC3(C)C1CC23,3.76813,2.00668,1.59433,0.0608,79.89,-0.2718,0.1012,0.373,894.5913,0.176607,-311.810583,-311.803002,-311.802058,-311.841635,30.488,-1903.317000679,-1916.3359299021,-1927.598461434,-1769.559692275
gdb_44691,N=C1CC2NC(=O)C2O1,3.27237,1.41688,1.19123,4.1017,66.86,-0.2507,0.0076,0.2583,1024.2778,0.114463,-453.980574,-453.973359,-453.972415,-454.012824,27.287,-1536.265023764,-1545.068975034,-1553.365899032,-1433.116976871
gdb_67649,OC12C3CC4OC(C13)C24,3.29808,1.77986,1.5877,2.1722,69.55,-0.236,0.0726,0.3086,879.397,0.137861,-421.773322,-421.766931,-421.765987,-421.803655,27.159,-1703.4208711841,-1714.520250376,-1724.003166384,-1586.315141604
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_39170,C1C2C3OC4COC2C134,3.31675,1.59602,1.17777,1.0674,74.78,-0.211,0.0273,0.2383,1023.7071,0.138639,-421.836681,-421.829656,-421.828712,-421.86832,27.486,-1743.1792139151,-1753.880752401,-1763.363668409,-1626.893011089
gdb_14995,CCC1CCCCC1,3.80739,1.28075,1.03729,0.0331,85.13,-0.2852,0.0864,0.3717,1239.6055,0.225971,-314.307207,-314.298651,-314.297707,-314.339993,33.54,-2214.267790467,-2230.2291093911,-2243.863624943,-2054.856659125
gdb_65327,CC1(NC1C#N)C1CO1,3.87409,1.04822,0.93807,5.0381,73.79,-0.2737,0.0127,0.2864,1246.3532,0.135185,-417.973172,-417.964407,-417.963463,-418.006778,31.906,-1667.953434995,-1677.562480312,-1687.04539632,-1552.541352206
gdb_30572,CCC#Cc1cnc[nH]1,6.6291,0.66074,0.60535,3.726,90.91,-0.2075,-0.0021,0.2054,1814.6499,0.13749,-380.894799,-380.88605,-380.885106,-380.93,31.124,-1755.449524901,-1765.0692378711,-1774.552153879,-1641.2943426391
gdb_97947,C1C(CO1)CC#CCO,4.92585,0.5716,0.55134,2.0387,80.96,-0.2446,0.0296,0.2742,2001.421,0.157662,-422.961229,-422.951124,-422.95018,-422.999941,34.04,-1820.9915849331,-1831.5375011871,-1842.206409205,-1695.772791492
gdb_32205,CCc1cccnc1C,2.55934,1.44632,1.00446,2.0391,89.01,-0.2412,-0.0136,0.2275,1233.0446,0.172226,-366.088517,-366.079744,-366.0788,-366.122135,32.943,-2025.2708647931,-2037.5418032881,-2048.803707311,-1890.3740000451
gdb_41896,C1CC2CCC1CCC2,1.95214,1.85585,1.592,0.0655,89.79,-0.2824,0.0655,0.3478,1074.7019,0.235094,-352.390339,-352.382412,-352.381468,-352.422868,32.912,-2362.585817707,-2379.8310200451,-2394.057904093,-2193.8862981471
gdb_50778,C1CC(C1)C#CCC=O,6.55635,0.52551,0.51112,2.8863,87.76,-0.2432,-0.0263,0.217,2135.6878,0.157604,-385.862962,-385.853304,-385.852359,-385.900472,33.495,-1896.004010793,-1906.831051079,-1917.499331588,-1770.286975206
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_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_121562,CCCC#CCOCC,5.60235,0.41409,0.40045,0.7707,94.57,-0.2401,0.0443,0.2844,2847.7134,0.202643,-388.263368,-388.25167,-388.250725,-388.302631,39.763,-2146.5771396191,-2159.6782725211,-2172.71853705,-1995.2182037651
gdb_122969,CCCOCC(O)CO,6.38639,0.50679,0.48454,3.2955,80.25,-0.2575,0.0749,0.3324,2307.5524,0.203281,-462.553402,-462.542021,-462.541076,-462.591169,39.842,-2055.2243793991,-2068.5231776361,-2081.563442165,-1902.414642737
gdb_4288,c1c([nH]cnc1=O)O,4.13145,1.89334,1.29834,6.992,59.01,-0.2309,-0.021,0.2099,842.5069,0.085934,-414.718012,-414.711614,-414.71067,-414.748578,24.167,-1275.6956765681,-1282.34601695,-1288.864580442,-1193.988984696
gdb_39287,C1C2OCC3COC1C23,2.67635,2.08991,1.51301,1.5773,72.86,-0.2434,0.0706,0.314,912.5011,0.163177,-423.025562,-423.019058,-423.018114,-423.056348,27.013,-1861.3611214301,-1874.166697593,-1884.8356056111,-1731.168691655
gdb_93339,CC1CNC(=O)N1C=N,2.33198,1.63605,1.07876,5.8823,75.75,-0.2372,0.0059,0.2431,1132.4874,0.149281,-435.316668,-435.307965,-435.307021,-435.350314,31.864,-1734.553475201,-1745.0893513111,-1755.165263324,-1612.1729049671
gdb_59365,CC(C)C1CC(C)C=C1,3.19553,0.96589,0.7992,0.1341,95.31,-0.2339,0.0272,0.2611,1562.3929,0.228664,-352.383226,-352.373126,-352.372182,-352.418152,38.734,-2358.12234619,-2374.0039714711,-2388.230855519,-2190.9269657031
gdb_94588,CC1CC[NH+]1CC([O-])=O,3.35872,0.95477,0.84511,5.628,75.83,-0.2386,0.0235,0.2621,1410.4006,0.170822,-440.30236,-440.293255,-440.292311,-440.336931,33.501,-1886.1075663541,-1898.1689168431,-1909.430820866,-1751.2966703391
gdb_23417,ON=C1CCC2CCC12,3.11072,1.27657,1.03372,0.9062,81.92,-0.236,0.0094,0.2454,1198.7836,0.172425,-403.116185,-403.108034,-403.10709,-403.149251,31.9,-1905.956931042,-1918.617552626,-1929.879456649,-1770.457657654
gdb_46606,N=C1OCC2=C1CCN2,3.17107,1.5285,1.05543,4.6848,79.05,-0.2013,-0.0016,0.1997,1098.5593,0.13956,-418.032297,-418.024979,-418.024035,-418.064108,28.316,-1705.0549046201,-1715.57195546,-1725.054871468,-1588.516443176
gdb_116648,CCN=CN(C)C(=O)N,3.27312,0.87936,0.70276,2.7028,82.6,-0.2311,0.0142,0.2453,1615.4243,0.170194,-436.512469,-436.502079,-436.501134,-436.548225,37.223,-1857.077744996,-1868.332118911,-1879.593395425,-1722.65025698
gdb_82960,OC1C2CC3CC3OC12,3.00555,1.51348,1.40497,2.1469,73.47,-0.238,0.0761,0.3141,1005.5673,0.161141,-422.988713,-422.981387,-422.980443,-423.02025,30.207,-1838.2380422891,-1850.5278060541,-1861.196714072,-1708.516871773
gdb_92307,CC1OC2COC(=O)C12,2.31212,1.95207,1.29932,3.2145,67.4,-0.265,0.0006,0.2656,989.2169,0.136819,-458.993803,-458.986157,-458.985213,-459.026272,28.729,-1705.0988302501,-1715.4100581381,-1724.892974146,-1589.077436222
gdb_11078,CC1C2(O)CCC12O,2.15419,2.123,1.83537,2.216,68.11,-0.2177,0.0734,0.291,890.1105,0.151933,-384.902889,-384.894305,-384.893361,-384.935263,32.354,-1688.2307608211,-1698.841938011,-1708.918477533,-1568.161933743
gdb_1307,CC1(N)COC1=O,3.56803,2.63832,2.25229,4.1989,53.12,-0.2585,0.0086,0.2671,662.6069,0.113257,-361.731914,-361.724741,-361.723797,-361.762913,25.64,-1336.528909064,-1344.470035459,-1352.17521847,-1244.472711255
gdb_14817,O=CC1COC1C#C,2.60519,1.97225,1.234,1.0676,63.83,-0.2546,-0.0359,0.2187,940.2672,0.104854,-382.481793,-382.47391,-382.472966,-382.515161,27.427,-1424.674470785,-1432.1713208081,-1439.87587631,-1331.971311197
gdb_122380,CCOCC1C2CCC12,4.1439,0.75212,0.73658,0.7469,87.07,-0.2463,0.0861,0.3325,1693.8149,0.205579,-388.252082,-388.242527,-388.241583,-388.28762,35.287,-2139.495073045,-2153.940957734,-2166.981849772,-1985.798666166
gdb_86172,CC1OC(C)C(=C1)C#N,2.82879,1.22559,0.94548,3.3786,81.85,-0.2557,-0.0501,0.2056,1259.4914,0.146824,-401.98259,-401.973601,-401.972657,-402.016601,32.836,-1822.4674861011,-1832.825149655,-1842.901061668,-1700.93217049
gdb_55060,NC(=O)C1OC1CC#N,3.6951,0.8958,0.86047,2.0824,66.31,-0.2673,-0.0091,0.2582,1332.6944,0.11192,-453.968888,-453.960114,-453.95917,-454.00335,31.258,-1528.93195359,-1536.757618329,-1545.054542327,-1427.171956605
gdb_49882,N=CN1CC(=O)CC1=N,2.56724,1.4246,0.92669,1.7836,74.65,-0.2407,-0.043,0.1977,1191.6642,0.125177,-434.109906,-434.101741,-434.100797,-434.14348,29.84,-1605.151079257,-1614.247449721,-1623.137369724,-1496.096290147
gdb_60216,CC(O)CC1CC2CN12,3.52133,0.9152,0.86321,1.2307,82.15,-0.2251,0.0716,0.2966,1458.6411,0.193682,-404.301273,-404.291856,-404.290911,-404.335865,35.74,-2021.75869692,-2035.401997598,-2047.849266122,-1873.846040494
gdb_119195,CCCC1(NC1C)C#C,1.89608,1.19259,0.83709,1.0052,90.17,-0.2352,0.0394,0.2746,1496.5531,0.191719,-367.166698,-367.156043,-367.155098,-367.202497,39.152,-2073.987526008,-2086.8545980531,-2099.301866577,-1927.088296617
gdb_110939,CCN1C2CC(CO)C12,2.76894,1.04183,0.9101,1.2832,83.13,-0.229,0.0731,0.3021,1399.4392,0.193575,-404.290803,-404.281222,-404.280277,-404.325617,35.748,-2015.18867769,-2028.7290668921,-2041.176335416,-1867.4153282621
gdb_78094,OC1C2C(CC12O)C#N,2.81408,1.23212,1.01481,5.0762,69.68,-0.2659,0.0303,0.2962,1164.1674,0.123375,-437.857085,-437.848618,-437.847674,-437.890089,31.827,-1607.3787362071,-1616.286226462,-1625.176146465,-1498.3264571331
gdb_38093,C1C2C=CC3C=CCC123,2.89345,1.91028,1.3718,0.2284,84.39,-0.2238,0.0163,0.24,969.6126,0.162271,-348.763128,-348.756407,-348.755463,-348.793831,28.568,-1970.03313005,-1982.7037917781,-1993.372699796,-1840.3006643721
gdb_7399,COCC(O)C(C)O,3.26499,1.14138,1.04281,1.9513,68.21,-0.2511,0.0629,0.314,1246.0015,0.17425,-423.263402,-423.253288,-423.252344,-423.298434,35.816,-1777.437440261,-1788.8650066601,-1800.127538192,-1645.409546661
gdb_86822,C[NH+]1CC(CC([O-])=O)C1,5.43707,0.74023,0.67727,5.0636,76.12,-0.2365,0.0177,0.2542,1655.2043,0.172001,-440.321808,-440.312688,-440.311744,-440.356431,32.983,-1898.311361386,-1910.36329924,-1921.625203263,-1763.533095839
gdb_30259,OC1CN2C=CC(O)=C12,2.70758,1.54497,1.03358,2.2264,73.93,-0.1933,0.0328,0.2261,1107.8957,0.125216,-437.871402,-437.863478,-437.862534,-437.903896,30.196,-1616.36278256,-1625.611010202,-1634.500930205,-1506.990473896
gdb_19308,C1CC1COC2CC2,6.29562,0.89507,0.889,0.9062,76.21,-0.2417,0.0937,0.3354,1384.1161,0.176404,-348.963534,-348.955046,-348.954102,-348.997548,31.231,-1862.619276975,-1875.068428026,-1886.330959558,-1730.464626557
gdb_63324,CC1(O)CC(=O)N2CC12,2.72415,1.47912,1.25017,4.7135,71.21,-0.2497,-0.0093,0.2404,1059.3789,0.146583,-439.092434,-439.084062,-439.083118,-439.125228,32.551,-1754.7197319341,-1765.463941032,-1775.539853045,-1632.1647141981
gdb_112542,CCC1CC(C)(C)C1=O,2.67273,1.04161,0.92774,2.5463,86.7,-0.2292,-0.0138,0.2155,1439.7861,0.203088,-388.318161,-388.307546,-388.306601,-388.353992,38.817,-2180.960240256,-2194.7409654051,-2207.781229934,-2027.4476935141
gdb_75835,CC1C(=O)NC2CC12O,2.54493,1.61166,1.20195,3.2697,71.46,-0.2417,0.0231,0.2647,1058.2348,0.147706,-439.115036,-439.106628,-439.105684,-439.147632,32.745,-1768.902690352,-1779.624309126,-1789.700221139,-1646.223425834
gdb_30455,CN=c1n(c(co1)N)C,3.32757,1.2828,0.93902,4.165,78.4,-0.1717,0.0511,0.2228,1242.3421,0.146908,-435.277574,-435.267667,-435.266723,-435.313272,34.458,-1710.0216383551,-1719.801993629,-1729.877905642,-1588.928716589
gdb_71626,CC12CC3C1OCCN23,2.68072,1.70594,1.61106,0.1047,78.86,-0.2096,0.0924,0.302,972.2344,0.172626,-403.086467,-403.079016,-403.078072,-403.11788,30.468,-1887.3086185801,-1900.4084964641,-1911.670400487,-1750.7720728151
gdb_75398,CC1=CCC=CC=C1C,2.44927,1.53697,1.06311,0.3979,95.13,-0.2082,-0.0192,0.189,1208.6815,0.183168,-349.985991,-349.977218,-349.976274,-350.018746,34.546,-2109.5390484031,-2122.6991671511,-2134.554067179,-1967.7232694211
gdb_7904,CC1=CC(O)CC1=O,3.47008,1.6807,1.20675,2.1256,68.15,-0.2409,-0.0491,0.1917,981.537,0.129802,-383.78111,-383.773082,-383.772138,-383.813938,29.135,-1612.1559622241,-1621.33892893,-1630.229476442,-1505.7429860041
gdb_92276,OC1CC2CC=CC2=C1,3.96289,1.20474,1.0006,2.1654,85.93,-0.2144,-0.0202,0.1942,1191.6129,0.161697,-385.912059,-385.904581,-385.903637,-385.943876,30.291,-1926.812820166,-1939.007830072,-1949.67673809,-1797.523375842
gdb_73444,CC12C3CC1CCC23O,2.19871,1.85586,1.52711,1.018,81.54,-0.2363,0.0777,0.314,1016.0818,0.183553,-387.077644,-387.069433,-387.068489,-387.109629,33.289,-2030.3762780171,-2043.8884293141,-2055.743329342,-1887.8212934331
gdb_30450,CN=C1OC(O)=CC=N1,3.70896,1.22617,0.92679,2.4641,76.9,-0.2161,-0.0495,0.1666,1206.095,0.112628,-453.978756,-453.970653,-453.969708,-454.01195,29.445,-1535.124212402,-1543.37093568,-1551.667232169,-1432.568534005
gdb_117140,CCOC(=O)N(C)C=N,4.09589,0.8628,0.72233,2.0556,77.42,-0.2464,0.0034,0.2498,1567.7494,0.158093,-456.396327,-456.385973,-456.385029,-456.433048,35.282,-1796.468533213,-1806.856944708,-1817.525852726,-1669.384155515
gdb_39898,C1CC11C2COC1OC2,2.69387,1.7924,1.57942,2.5426,73.87,-0.2431,0.0868,0.3299,943.745,0.16187,-423.012862,-423.005865,-423.004921,-423.043992,28.657,-1853.3917571301,-1865.887971356,-1876.5568793741,-1723.4151904511
gdb_124031,C1OC1C1=NC=CN=N1,4.64547,1.21304,1.02703,3.0817,71.11,-0.2418,-0.0774,0.1645,1105.8411,0.102245,-432.844411,-432.837454,-432.83651,-432.876519,25.396,-1438.893197216,-1446.9704930641,-1454.674421057,-1342.289441684
gdb_9206,CCC(=O)CNC=O,6.91525,0.85482,0.77154,2.9571,66.79,-0.2507,-0.03,0.2207,1435.7629,0.139937,-401.051908,-401.042511,-401.041567,-401.088477,31.351,-1633.1373531481,-1642.349185268,-1651.832728785,-1522.078300292
gdb_39648,C1CC(O1)C1C2CN1C2,4.36068,1.0966,1.02021,2.5336,79.04,-0.2305,0.0711,0.3016,1228.0985,0.172832,-403.03624,-403.028641,-403.027697,-403.069104,29.327,-1855.7907240371,-1868.797730589,-1880.059634612,-1720.164693831
gdb_49888,C1C(=O)NC(=O)N1C=O,3.69211,1.25049,0.93964,3.0286,61.76,-0.2701,-0.0394,0.2306,1125.5838,0.089981,-489.983848,-489.976204,-489.97526,-490.016641,27.027,-1401.9862553811,-1408.743272293,-1415.854204281,-1312.293883975
gdb_61100,CC(CC#N)(C#C)C#N,2.40111,1.24115,1.03254,5.5734,75.44,-0.3036,-0.0118,0.2918,1184.009,0.10991,-379.658823,-379.649276,-379.648331,-379.693242,33.885,-1607.715081031,-1615.056936331,-1623.35323282,-1506.440148503
gdb_30481,CN=c1[nH]ccc(=O)o1,2.91947,1.42349,0.9626,4.422,74.78,-0.2305,-0.0458,0.1847,1161.7223,0.113198,-454.006452,-453.998182,-453.997238,-454.040537,29.41,-1552.5037016661,-1560.645630941,-1568.942554939,-1450.507133788
gdb_101853,CCC(C)COC=NC,5.98876,0.52586,0.50319,2.7902,92.17,-0.2451,0.028,0.2731,2295.6144,0.214376,-405.55478,-405.543142,-405.542197,-405.593007,40.446,-2180.4940010691,-2194.5207097461,-2208.15397028,-2021.4913780861
gdb_7251,CN(C)C(=O)CC#N,4.79778,1.19082,0.97139,7.054,67.6,-0.2574,0.0099,0.2673,1159.7824,0.128878,-379.959471,-379.950158,-379.949214,-379.994622,31.03,-1563.203985134,-1571.579975266,-1580.470522778,-1457.888522155
gdb_12450,C1CC=CNC(=O)C1,3.45711,1.89733,1.29822,2.9856,72.0,-0.2167,-0.0007,0.216,929.2776,0.145324,-363.913821,-363.906696,-363.905752,-363.945287,27.316,-1683.162370628,-1693.800530705,-1703.284074222,-1569.1571630171
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_102517,CCN(CC)C(C)C#N,2.05263,1.10195,0.98265,4.2711,86.79,-0.2259,0.0317,0.2577,1415.6203,0.203935,-384.472716,-384.461626,-384.460682,-384.50926,39.814,-2117.069783912,-2130.5518147771,-2143.592706815,-1963.644460921
gdb_89445,CC12CC(O)C1C=CC2,2.32844,1.70183,1.23468,1.7027,82.54,-0.2367,0.0141,0.2508,1095.6849,0.183293,-387.096649,-387.08832,-387.087376,-387.129156,33.552,-2042.3020865621,-2055.7401917971,-2067.595091825,-1900.0746616761
gdb_75741,CC1C(=O)C=CC1(C)O,2.42375,1.51888,1.17134,3.9276,77.61,-0.2387,-0.0473,0.1914,1114.0126,0.157576,-423.065579,-423.05644,-423.055495,-423.099036,34.911,-1886.4721490831,-1897.624239031,-1908.29251954,-1757.955795847
gdb_53219,CC#CC1OC(=O)C1O,3.15065,0.95654,0.86524,4.4937,70.95,-0.262,-0.0076,0.2544,1368.4055,0.11035,-457.754155,-457.744912,-457.743968,-457.789848,31.65,-1555.0601733321,-1562.592163859,-1570.889087857,-1454.432830092
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_14552,CC1(CO)C2CCN12,4.04728,1.53234,1.4506,2.4962,70.97,-0.2344,0.0832,0.3176,954.3429,0.165881,-365.013453,-365.005473,-365.004529,-365.045507,30.638,-1745.3397274021,-1757.218472772,-1767.888008299,-1618.332533311
gdb_55357,CC(=O)C1COC2CC12,3.18436,1.23253,1.14624,2.9688,74.72,-0.234,-0.016,0.218,1152.4066,0.159052,-423.032376,-423.023888,-423.022943,-423.066139,31.737,-1865.6369677561,-1877.1975660631,-1887.865846572,-1737.3126322741
gdb_45130,N=C1OC2CC2NC=C1,2.76734,1.69388,1.19464,5.4496,78.82,-0.204,-0.016,0.188,1030.3343,0.13858,-417.986487,-417.978966,-417.978022,-418.018765,29.516,-1676.3087173301,-1686.698383843,-1696.181299851,-1560.063302589
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_64076,CC1(COC(=O)C=C1)C,3.32349,1.22101,1.11986,4.9455,78.28,-0.262,-0.0452,0.2168,1164.4046,0.159059,-423.080042,-423.0714,-423.070456,-423.112946,33.149,-1895.5478117501,-1907.011773671,-1917.680681689,-1766.6844460371
gdb_103974,COC1(C)CC2C(C)C12,2.42902,1.47388,1.15211,1.0871,85.8,-0.2391,0.0834,0.3226,1201.8357,0.204249,-388.257446,-388.247726,-388.246782,-388.291365,37.358,-2142.8610313211,-2157.203377025,-2170.244269063,-1988.148687371
gdb_55227,CC(=O)C1COC(=O)C1,3.86001,0.97235,0.89383,4.6102,69.1,-0.2609,-0.0352,0.2257,1311.2373,0.13529,-459.031301,-459.02258,-459.021636,-459.066481,30.852,-1728.6291627321,-1738.2658184451,-1747.7487344531,-1614.308945603
gdb_12323,C1CN=C(C(=O)N1)N,3.19516,2.27184,1.38888,1.9648,64.24,-0.2285,-0.0271,0.2014,855.3716,0.122164,-396.034244,-396.027188,-396.026244,-396.065258,27.144,-1461.520544247,-1470.423641939,-1478.721193446,-1359.986450502
gdb_4708,Cc1cnc(o1)C=O,6.70868,1.32937,1.11724,5.1554,66.76,-0.2544,-0.0732,0.1812,1000.9304,0.095245,-398.646232,-398.639115,-398.638171,-398.677881,24.834,-1379.257251892,-1386.345593556,-1393.457153053,-1291.8527783
gdb_89181,CC1CC2(O)C1C2(C)O,2.46616,1.3535,1.1364,1.9462,79.09,-0.2265,0.0632,0.2897,1199.5994,0.180329,-424.196091,-424.186547,-424.185602,-424.229441,37.365,-1968.0269837771,-1980.7020380681,-1992.5563105871,-1826.072525306
gdb_5248,c1coc(n1)CCO,7.31248,1.08849,0.95869,0.5629,62.66,-0.2386,0.0072,0.2458,1149.0164,0.119495,-399.826979,-399.819326,-399.818382,-399.860594,26.626,-1492.335001201,-1500.864103529,-1509.161655036,-1392.7932485311
gdb_15174,COCC#CC1CC1,8.43004,0.67283,0.65297,0.9099,80.76,-0.2383,0.0371,0.2754,1752.36,0.152118,-347.74697,-347.737767,-347.736823,-347.782598,31.544,-1727.066037813,-1737.289414441,-1747.365953963,-1609.295148693
gdb_96686,CC(=NC)OCCC#N,4.13902,0.65511,0.57363,4.9756,80.23,-0.2574,0.0201,0.2775,1889.4062,0.156591,-419.231522,-419.220719,-419.219775,-419.269385,36.009,-1829.727765231,-1839.835052694,-1850.503960712,-1703.616026483
gdb_93819,CC1CCC(O)C=C1C,2.35893,1.32218,0.99697,2.0722,88.27,-0.2382,0.0165,0.2547,1304.8413,0.206265,-388.318025,-388.308482,-388.307538,-388.351886,37.177,-2180.874899032,-2195.3283138291,-2208.369205867,-2026.12615956
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_13191,CCC(=O)C1CCO1,4.31246,1.29927,1.08737,1.6079,68.0,-0.2335,-0.0143,0.2192,1125.3178,0.152104,-384.941483,-384.932709,-384.931765,-384.976519,30.26,-1712.4488431671,-1722.940793647,-1733.017333169,-1594.050445047
gdb_91583,CC1CN2CC12CC=O,2.5278,1.18897,1.02576,2.721,79.09,-0.2347,-0.0239,0.2108,1262.3813,0.169494,-403.115602,-403.106443,-403.105499,-403.150319,33.632,-1905.5910932951,-1917.6191858071,-1928.88108983,-1771.1278372661
gdb_56960,CC(C#N)C1CC1C=O,2.25038,1.18192,0.85494,5.8208,77.86,-0.2582,-0.0302,0.228,1350.6842,0.145974,-401.96282,-401.953388,-401.952444,-401.997847,33.619,-1810.0616331711,-1820.1413102381,-1830.217222251,-1689.163866704
gdb_109693,COC1C(O)C1(C)CO,2.38074,1.12826,0.96671,3.2334,75.13,-0.234,0.0624,0.2964,1333.0626,0.179249,-461.321857,-461.310961,-461.310016,-461.357839,38.808,-1910.2704279081,-1922.0964625221,-1933.9507350411,-1769.7115494531
gdb_69815,OC12CC1C1CC1C=C2,3.10144,1.57283,1.25988,1.1153,80.17,-0.2258,0.0197,0.2454,1034.9712,0.160756,-385.872399,-385.864867,-385.863923,-385.903834,31.285,-1901.925813226,-1914.086937646,-1924.755845664,-1772.396660464
gdb_23513,ON=C1CC2OC3C2C13,3.99337,1.32023,1.18258,1.7953,71.61,-0.2238,0.012,0.2358,1036.694,0.125057,-437.807467,-437.800566,-437.799622,-437.838734,27.853,-1576.242994645,-1586.133163994,-1595.023083997,-1466.100732438
gdb_14802,C(CCCO)CCO,12.07992,0.47933,0.46907,0.0001,76.04,-0.2617,0.0805,0.3422,2286.101,0.198546,-387.334843,-387.324158,-387.323214,-387.371478,36.59,-1958.600543579,-1971.447535336,-1983.896058878,-1814.4636088061
gdb_118756,CCCC1(CN(C1)C)O,3.2541,0.83384,0.76654,1.9459,86.91,-0.2061,0.0685,0.2746,1649.2678,0.215094,-405.527089,-405.516353,-405.515409,-405.563057,39.519,-2163.1176493501,-2177.710371145,-2191.344259188,-2002.6974835361
gdb_43501,N=C1CC(=O)NC(=O)O1,2.07386,1.90907,1.02308,0.7653,62.24,-0.2846,-0.0466,0.238,1060.2704,0.090467,-489.974766,-489.967444,-489.9665,-490.007264,26.759,-1396.287218643,-1403.246293453,-1410.357225441,-1306.409732082
gdb_34206,N#CC12CC3CN(C1)C23,3.94773,1.41578,1.24353,4.0264,76.28,-0.2302,0.0119,0.2421,1008.6645,0.138632,-380.82245,-380.815625,-380.814681,-380.853561,27.395,-1710.04987626,-1720.8769165461,-1730.359832554,-1593.3281821881
gdb_44586,O=C1OC2C3OC3CC12,3.14494,1.67912,1.49168,5.359,63.2,-0.2723,0.009,0.2813,897.5992,0.114446,-457.776464,-457.770032,-457.769088,-457.807445,25.284,-1569.059271613,-1578.355189939,-1586.652113937,-1465.475105965
gdb_84961,CC1NC(=N)C(=O)C1O,2.30362,1.68578,1.12176,2.5787,71.06,-0.2419,-0.0696,0.1722,1084.9328,0.136289,-455.176004,-455.16737,-455.166426,-455.209188,32.418,-1658.55648772,-1668.247109207,-1677.730025215,-1542.623572461
gdb_2315,CN1CC1CC#C,5.12536,1.76975,1.48037,1.2415,66.36,-0.2271,0.0507,0.2777,846.4976,0.13508,-288.570364,-288.562639,-288.561695,-288.60223,28.123,-1508.163915726,-1517.537017659,-1526.42819268,-1403.792853792
gdb_52410,C1CN1CCCCC=O,7.43184,0.45266,0.44652,2.5229,85.32,-0.2366,-0.0199,0.2167,2412.6431,0.192256,-404.327105,-404.316787,-404.315843,-404.364332,35.937,-2037.9685094081,-2051.046424477,-2063.49432051,-1891.7093391971
gdb_116748,CCN=CNC(=O)OC,5.65611,0.62623,0.56979,1.0035,80.3,-0.2445,0.005,0.2495,1951.5529,0.157859,-456.393412,-456.383049,-456.382105,-456.429858,35.5,-1794.639344478,-1805.0221083921,-1815.6910164101,-1667.382401805
gdb_6000,CC(=O)C(C)(C)C#C,2.71625,1.74103,1.41918,2.8755,73.65,-0.2427,-0.0144,0.2283,982.0518,0.149076,-347.79319,-347.783411,-347.782467,-347.827556,35.417,-1756.069503793,-1765.931435237,-1776.007974759,-1637.506698315
gdb_27715,c1c(c([nH]c1N)C#N)O,3.005,1.2772,0.89771,5.4349,76.12,-0.1971,-0.0043,0.1927,1197.5931,0.102446,-432.916485,-432.908097,-432.907152,-432.949291,31.171,-1484.1202808821,-1491.299611351,-1499.002911835,-1387.954526632
gdb_26588,Cc1c(ccoc1=O)N,2.32147,1.86255,1.04065,6.0093,76.49,-0.21,-0.0301,0.18,1090.2328,0.124782,-437.959584,-437.951303,-437.950358,-437.992212,31.461,-1671.6977811981,-1680.7219881271,-1689.611280621,-1562.40955874
gdb_42757,O=C1C2CC1(CC#N)O2,2.90534,1.35105,1.12882,5.9825,66.61,-0.272,-0.026,0.2461,1069.2111,0.099463,-436.636588,-436.628767,-436.627822,-436.66974,28.283,-1469.3575041481,-1476.8932597291,-1484.596560213,-1373.769058178
gdb_72124,OC12CC3CC1C=CC23,2.38602,2.22427,1.72746,1.4159,78.35,-0.2297,0.0196,0.2494,886.9274,0.162214,-385.879615,-385.87287,-385.871926,-385.910141,29.089,-1906.4539181701,-1919.1088921731,-1929.777800191,-1776.354359727
gdb_27747,c1c(c(oc1N)C=O)N,2.32139,1.49035,0.90894,6.3231,78.18,-0.1942,-0.0218,0.1725,1203.8735,0.113047,-453.988313,-453.979898,-453.978954,-454.02105,31.786,-1541.121315915,-1549.172256385,-1557.469180383,-1438.278865905
gdb_35733,C#CC1CCC2(CC2)C1,3.96833,0.98536,0.8724,0.7248,89.17,-0.2531,0.0581,0.3112,1381.7417,0.182882,-349.925999,-349.917183,-349.916239,-349.960855,34.3,-2071.893528475,-2085.0266643361,-2096.881564364,-1931.396145902
gdb_88863,CC1CN1C1CCOC1,3.42778,1.07241,0.94049,2.5452,82.52,-0.2279,0.0809,0.3088,1334.7446,0.194991,-404.320849,-404.311797,-404.310853,-404.355623,33.721,-2034.042813104,-2047.9151545671,-2060.3630506,-1886.244363316
gdb_94886,OC1CCC23CCC12N3,2.52821,1.82111,1.44994,2.7214,77.86,-0.2142,0.066,0.2802,989.4831,0.173076,-403.102536,-403.094825,-403.093881,-403.13423,31.556,-1897.3920607011,-1910.3287862451,-1921.590690268,-1761.0318449651
gdb_95865,OC1CCCC(C1)C#C,2.29007,1.31866,1.06944,1.3652,83.34,-0.2551,0.053,0.3082,1228.9757,0.183227,-387.079315,-387.070367,-387.069422,-387.112528,35.276,-2031.4248455561,-2044.4745227201,-2056.328795239,-1889.6404420241
gdb_117455,CCNC(=O)CNC=O,5.17639,0.61916,0.57984,4.1363,75.63,-0.246,0.0149,0.2608,1910.9911,0.158161,-456.409621,-456.399115,-456.398171,-456.448312,35.408,-1804.8106378591,-1815.103667986,-1825.772576004,-1678.962452891
gdb_17747,CC12CN3C4C(C14)C23,3.90444,2.54907,2.10605,1.7422,69.98,-0.2145,0.0803,0.2948,718.2891,0.143678,-326.633305,-326.62731,-326.626366,-326.662883,25.156,-1643.811908747,-1655.1597815031,-1664.64332502,-1528.8779878161
gdb_109284,CCC1=NCCC(=O)O1,2.73684,1.30243,0.94954,1.996,74.47,-0.2688,-0.0206,0.2482,1253.5606,0.147892,-439.148477,-439.139861,-439.138917,-439.182401,31.422,-1789.8872188211,-1800.4783157231,-1810.554227736,-1668.0412862551
gdb_4821,Cc1ccc([nH]1)CO,4.35549,1.3967,1.09311,2.0304,73.57,-0.1877,0.0397,0.2274,1083.5379,0.142838,-363.901108,-363.892858,-363.891913,-363.93405,30.042,-1675.1848487111,-1685.1170611631,-1694.599977171,-1562.1058443841
gdb_60769,CN(C=O)C(=O)CC=O,4.46109,0.8043,0.69737,2.8195,68.3,-0.2606,-0.0444,0.2163,1517.7894,0.12108,-475.079257,-475.069468,-475.068523,-475.116108,32.598,-1610.117812992,-1618.19510884,-1627.084401334,-1503.223537369
gdb_104132,COC1(C)CCC(=N)O1,2.55861,1.33502,1.20649,2.9351,76.45,-0.259,0.0308,0.2899,1161.5865,0.170141,-440.316882,-440.307664,-440.306719,-440.350793,34.562,-1895.2202520521,-1907.210694024,-1918.471970538,-1759.9952000971
gdb_13286,COCCC1CCO1,6.76294,0.82429,0.77664,1.1303,72.7,-0.2447,0.0844,0.3291,1504.0228,0.176132,-386.109613,-386.100488,-386.099544,-386.144614,31.399,-1817.6093114231,-1829.658111732,-1840.920643264,-1685.817988716
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_60676,OC(C=O)(C#C)C1CC1,1.94762,1.45721,1.33624,3.0236,74.15,-0.2526,-0.0305,0.2221,1100.6421,0.131639,-421.773076,-421.763374,-421.76243,-421.807884,35.157,-1703.2665039701,-1712.288200863,-1721.771116871,-1588.968877165
gdb_40418,C1NC1C12CC1OC=N2,4.22997,1.25718,1.12381,1.2335,71.68,-0.2429,0.0164,0.2593,1088.4094,0.137962,-417.970392,-417.963161,-417.962217,-418.002386,28.187,-1666.208959975,-1676.7806040981,-1686.263520106,-1549.785332678
gdb_2658,CCC#CCC#N,7.75423,0.98287,0.93213,4.0738,66.07,-0.2682,0.0213,0.2895,1223.1643,0.112252,-287.43174,-287.423583,-287.422639,-287.46654,27.03,-1421.518728024,-1428.8436405811,-1436.548823592,-1332.3597392681
gdb_31556,CNc1nc(c(o1)N)O,3.31622,1.16313,0.87156,2.9726,70.21,-0.1808,0.0407,0.2215,1287.3134,0.124808,-471.230088,-471.221033,-471.220089,-471.263705,33.05,-1543.8905131321,-1552.427773077,-1561.31769308,-1434.606683237
gdb_43978,N=C1OC23CC12NCC3,2.84958,1.69928,1.53041,3.723,72.58,-0.2366,0.0205,0.2572,937.6074,0.137974,-417.956484,-417.949341,-417.948397,-417.987971,28.687,-1657.481564803,-1668.108429718,-1677.591345726,-1540.739790443
gdb_55682,CC(=O)CC1(COC1)C,3.19094,0.97316,0.96875,3.4897,78.4,-0.2416,-0.0187,0.2229,1361.897,0.179652,-424.230919,-424.220836,-424.219892,-424.266889,36.051,-1989.881867229,-2002.2186941691,-2014.073594197,-1849.5714823381
gdb_8430,CC1(O)CC2CN2C1,3.67456,1.70538,1.68231,1.9469,69.88,-0.2239,0.07,0.2938,884.031,0.165974,-365.043399,-365.035737,-365.034793,-365.074777,30.486,-1764.1311119161,-1776.209405148,-1786.878940675,-1636.699721741
gdb_94690,CC12CC(C1)C(O)CC2,3.18126,1.29717,1.13121,1.6199,84.45,-0.254,0.0723,0.3263,1188.0582,0.207611,-388.298097,-388.289568,-388.288623,-388.330479,34.961,-2168.36989968,-2183.4596086031,-2196.499873132,-2012.6930743971
gdb_52867,CC#CC1(CN1)C(N)=O,2.71744,1.06572,0.83983,3.023,78.96,-0.2325,0.0201,0.2526,1398.2987,0.134817,-417.992458,-417.982665,-417.981721,-418.028376,34.63,-1680.0555735691,-1689.0195396341,-1698.502455642,-1566.094291588
gdb_36190,N#CCC12CC3OC1C23,3.96921,1.1251,1.10622,4.6557,71.66,-0.2437,0.0288,0.2725,1120.8042,0.124719,-400.689613,-400.682313,-400.681369,-400.721984,27.945,-1638.964401722,-1648.6048224891,-1657.494742492,-1529.7709331231
gdb_86232,CC1CC(O)CC1C#N,1.94187,1.65927,1.22447,4.6715,78.23,-0.2706,0.0337,0.3043,1129.5443,0.17161,-403.181467,-403.172332,-403.171388,-403.215886,34.181,-1946.9219735801,-1958.965126308,-1970.227030331,-1812.271719869
gdb_98135,COC(=O)C(=O)NC=N,4.85771,0.87134,0.74228,3.5393,67.59,-0.2485,-0.0631,0.1854,1462.9625,0.111463,-491.130947,-491.121508,-491.120564,-491.166319,31.551,-1493.9495818581,-1501.357325603,-1509.654249601,-1392.504594391
gdb_21068,Cc1cnn(c1O)C,3.49515,2.00252,1.2939,2.7101,67.98,-0.207,0.0414,0.2485,929.1211,0.130397,-379.945764,-379.937171,-379.936226,-379.979517,29.593,-1554.602719271,-1563.430515883,-1572.320435886,-1448.40999871
gdb_105028,CCC1(CC1)C(C)C=O,2.09235,1.25748,1.05288,2.5946,85.49,-0.2487,-0.026,0.2228,1313.5574,0.203253,-388.292384,-388.281894,-388.280949,-388.328332,38.607,-2164.7849407631,-2178.6441045371,-2191.684369066,-2011.3458125741
gdb_131979,c1c(onc1N(=O)=O)N,4.87143,1.09182,0.89247,6.628,61.63,-0.2482,-0.0899,0.1583,1174.0712,0.077215,-505.845642,-505.838177,-505.837233,-505.878211,26.985,-1166.656575183,-1172.636735953,-1179.1546719361,-1083.201015728
gdb_86233,CC1OC(C)C(O1)C#C,2.43067,1.34226,0.94388,1.0165,78.16,-0.2573,0.0303,0.2876,1276.5654,0.15695,-423.004073,-422.994655,-422.99371,-423.038662,34.738,-1847.8765805291,-1858.8535954661,-1869.521875975,-1720.070567481
gdb_107326,CCC12CC1C=CC2C,2.41255,1.49801,1.13775,0.2608,90.07,-0.2223,0.0231,0.2454,1202.3115,0.206103,-351.163094,-351.15398,-351.153035,-351.196567,35.879,-2220.330154916,-2235.0533985831,-2248.093663112,-2065.5939656241
gdb_106264,CCC12CC(C)(C1)C2=O,2.94261,1.23644,1.07193,2.8152,83.67,-0.2294,0.0178,0.2472,1249.3957,0.181281,-387.078531,-387.069114,-387.06817,-387.112666,35.237,-2030.9328785001,-2043.6882539431,-2055.543153971,-1889.7270382661
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_103309,OCC1(O)C2CC1(O)C2,2.40427,1.52851,1.37401,0.8206,70.97,-0.2383,0.055,0.2933,1042.4414,0.15917,-460.103691,-460.095199,-460.094255,-460.136462,33.831,-1773.7119193281,-1785.26938009,-1795.938288108,-1644.509071246
gdb_7340,C(CO)C(=O)C(=O)N,4.71215,1.05547,0.87149,2.3817,58.4,-0.2427,-0.0642,0.1784,1241.1185,0.116681,-436.979656,-436.970537,-436.969593,-437.014333,31.246,-1451.465340031,-1459.073886656,-1467.371438163,-1352.333978247
gdb_3542,C1OC2C3OC2C13,6.30607,3.03425,2.67506,1.4741,52.3,-0.2374,0.0693,0.3067,533.2109,0.103343,-344.377098,-344.372374,-344.371429,-344.405342,19.146,-1262.825466978,-1271.415437679,-1278.526997176,-1176.034069679
gdb_53928,NC(=N)C(O)(C#C)C#N,1.84781,1.61925,1.2828,5.8524,69.46,-0.2591,-0.02,0.2391,1060.4498,0.097807,-432.825501,-432.815848,-432.814904,-432.859944,34.973,-1427.027002026,-1433.41253361,-1441.116461603,-1331.888480009
gdb_45967,O=C1CCC(=O)C2OC12,2.86771,1.49631,1.18061,0.6877,65.69,-0.2625,-0.0528,0.2096,1023.2231,0.112494,-457.78569,-457.77822,-457.777276,-457.818371,27.846,-1574.8486696471,-1583.493233631,-1591.790157629,-1472.331269299
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_30811,CCc1c(cc([nH]1)O)C,2.30909,1.27475,0.87433,0.7086,83.99,-0.1713,0.0627,0.234,1366.7181,0.170053,-403.196567,-403.186501,-403.185556,-403.23181,36.683,-1956.3973594801,-1967.8563013291,-1979.117577843,-1822.2641731851
gdb_18649,OC1C2OCC(O)C12,2.8238,2.45205,1.90425,2.1203,58.84,-0.2464,0.0704,0.3168,761.1473,0.131927,-420.849061,-420.842333,-420.841389,-420.879804,26.671,-1518.1199735201,-1528.118074417,-1537.008621929,-1410.142617363
gdb_109005,OCC1=CC2CC1C2O,3.9674,1.01975,0.97866,1.0119,77.52,-0.2138,0.0256,0.2393,1267.0469,0.159268,-422.981271,-422.972792,-422.971848,-423.014423,32.613,-1833.5681203111,-1845.1343661991,-1855.803274217,-1704.8603768301
gdb_56030,C1CCC(C1)CC(=O)N,3.856,0.84214,0.77376,3.2964,82.16,-0.2429,0.0356,0.2785,1549.7885,0.194881,-404.408654,-404.398454,-404.39751,-404.447159,35.796,-2089.141240849,-2102.29320198,-2114.741098013,-1943.68402714
gdb_120271,COCC1C(C)C2CN12,2.99908,1.07542,0.92002,1.6875,82.13,-0.2295,0.0746,0.3042,1372.929,0.193632,-404.287413,-404.277841,-404.276897,-404.322138,35.245,-2013.0614221801,-2026.6074589631,-2039.055354996,-1865.2322244511
gdb_89176,CC1(O)C2C(O)CC12C,2.30755,1.53656,1.16182,1.4344,79.43,-0.2412,0.0719,0.3131,1151.3532,0.18025,-424.196886,-424.187192,-424.186248,-424.23032,37.669,-1968.5258534321,-1981.106781373,-1992.961681401,-1826.6241057171
gdb_48319,O=CC1(C#N)C2CCC12,2.73454,1.51406,1.1449,3.1323,74.73,-0.2662,-0.0496,0.2166,1062.4642,0.123854,-400.738374,-400.73034,-400.729396,-400.771048,29.789,-1669.562368071,-1678.7421972321,-1687.632117235,-1560.559034699
gdb_43563,O=C1CC(C#N)C1C#N,2.1031,1.61782,1.04432,6.2085,67.69,-0.2907,-0.0704,0.2203,1089.0256,0.088264,-415.630939,-415.622775,-415.621831,-415.665213,28.472,-1453.8843872261,-1460.3163544761,-1467.427286464,-1365.6334039931
gdb_83922,CC1C2CCCC12C=O,2.34424,1.41393,1.17334,3.2442,83.73,-0.2419,-0.0111,0.2308,1170.8172,0.183233,-387.113304,-387.104418,-387.103474,-387.146887,33.459,-2052.7532489571,-2065.8418316791,-2077.696731707,-1911.2010237551
gdb_48695,O=CC12CC1C(O2)C#C,2.73881,1.33418,1.04344,4.1976,73.73,-0.2525,-0.032,0.2204,1137.0432,0.109817,-420.548366,-420.54023,-420.539286,-420.5814,30.244,-1562.6015764941,-1570.8288469931,-1579.125770991,-1460.561710495
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_19407,OC1C2CC2C11CN1,3.01467,2.19899,1.62419,1.3954,67.85,-0.2389,0.0667,0.3056,837.3044,0.143026,-363.797106,-363.78997,-363.789026,-363.828144,28.103,-1609.922657693,-1620.5539151711,-1630.037458688,-1495.64887623
gdb_117606,CNCC(O)(C#C)C#N,2.24343,1.1652,0.94054,4.3051,75.81,-0.2601,-0.0022,0.258,1314.5871,0.133535,-417.960301,-417.95035,-417.949406,-417.995282,35.685,-1659.8767666561,-1668.741586299,-1678.224502307,-1545.327508742
gdb_30880,COc1c(nc([nH]1)O)N,2.64956,1.32667,0.9314,2.6366,68.66,-0.1685,0.0609,0.2294,1220.4471,0.124338,-471.223509,-471.214256,-471.213312,-471.257608,33.323,-1539.762131421,-1548.175144584,-1557.065064587,-1430.7807608641
gdb_127379,CN1CC1C1=CNN=C1,3.81363,1.06675,1.05361,1.7453,78.36,-0.2201,0.0161,0.2362,1210.3883,0.149877,-398.113135,-398.105049,-398.104105,-398.14671,30.236,-1743.510538667,-1754.4342153391,-1764.510127352,-1621.341438966
gdb_67304,OC12C3OC1C3C21CC1,3.18017,1.58227,1.3197,0.7304,72.19,-0.2348,0.0719,0.3067,988.6801,0.134791,-421.706281,-421.698961,-421.698016,-421.737683,29.712,-1661.352040315,-1671.868463646,-1681.350752145,-1544.917117856
gdb_94188,CC1(CCC1O)C1CO1,2.58955,1.22772,1.18645,0.7874,78.0,-0.2544,0.0754,0.3298,1191.0756,0.181013,-424.192587,-424.183137,-424.182193,-424.2266,35.62,-1965.8281922411,-1978.5622323781,-1990.417132406,-1824.2897722371
gdb_39737,C1NC11C2C3CC=C1C23,3.78232,1.55396,1.35316,1.3623,83.29,-0.2137,-0.0408,0.1729,981.4734,0.148815,-364.677219,-364.670445,-364.669501,-364.70798,28.49,-1767.520288025,-1779.268511523,-1789.344423536,-1644.201591836
gdb_72523,OC12CCC(CC1)C2=O,2.22113,1.79889,1.64441,2.5865,73.28,-0.2419,-0.0182,0.2238,962.7255,0.161478,-423.063175,-423.055475,-423.054531,-423.095011,30.796,-1884.9636174471,-1897.018692846,-1907.687600864,-1755.4300721221
gdb_22485,C#CCCC(=NO)CO,3.80747,0.70536,0.63022,1.3489,78.06,-0.2578,-0.0098,0.248,1725.2274,0.14463,-439.002682,-438.992517,-438.991573,-439.038525,36.56,-1698.3995441661,-1708.0186296271,-1718.09454164,-1577.757801371
gdb_64341,CC1(C)COCC(=N)O1,2.43505,1.50806,1.19229,3.0983,76.85,-0.253,0.0213,0.2743,1130.3018,0.170408,-440.304109,-440.295138,-440.294194,-440.337516,34.339,-1887.2050795951,-1899.35051629,-1910.6124203131,-1751.663763104
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_53857,C#CCNC(=O)C(=N)N,3.91483,0.82465,0.70246,1.6843,74.21,-0.2431,-0.0284,0.2147,1538.2679,0.123439,-434.065677,-434.056003,-434.055058,-434.101716,34.627,-1577.396983696,-1585.546443079,-1594.435735573,-1469.889004271
gdb_30054,Cn1cncc1C(=O)N,2.79304,1.55819,1.00967,1.2391,73.42,-0.2361,-0.0222,0.2139,1114.8571,0.126359,-434.143,-434.134573,-434.133629,-434.17645,30.629,-1625.917862103,-1634.849825209,-1643.739745212,-1516.785261877
gdb_84389,CC1N=CN(C)C1C#N,2.10206,1.83513,1.11202,3.3042,77.45,-0.231,0.0021,0.2331,1113.4487,0.148121,-398.152981,-398.143952,-398.143008,-398.186969,32.419,-1768.514262281,-1778.8461979661,-1788.922109979,-1646.604323797
gdb_43162,O=C1C2CC=CC1CO2,2.17023,1.94093,1.81311,2.1976,72.53,-0.232,-0.0212,0.2108,900.5794,0.138291,-421.851593,-421.844656,-421.843712,-421.882807,27.592,-1752.5366281231,-1763.293387401,-1772.776303409,-1635.983733972
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_18558,O=C1CC2CCOC12,3.57211,2.06859,1.63196,3.4637,63.67,-0.2291,-0.0334,0.1957,812.3256,0.131703,-383.748414,-383.741782,-383.740838,-383.77958,25.401,-1591.6389279601,-1601.6978972301,-1610.588444742,-1484.1830317821
gdb_84311,OC1C=CC(=O)C1C=O,1.98058,1.88562,1.04769,6.0607,69.04,-0.2488,-0.0671,0.1817,1083.0263,0.111067,-457.790535,-457.782061,-457.781117,-457.824786,30.023,-1577.8889507521,-1585.9034957,-1594.200419698,-1476.3567395341
gdb_3338,C1C2CCCCC12,3.79131,2.96382,2.02194,0.1651,69.85,-0.2589,0.0837,0.3426,716.7892,0.175335,-273.791878,-273.785636,-273.784692,-273.82161,25.401,-1795.427495782,-1808.3974793031,-1819.067642339,-1669.9689939031
gdb_42031,C1OC2CCCCC2O1,3.11068,1.43838,1.05302,1.5392,77.94,-0.246,0.0816,0.3275,1162.0836,0.186111,-424.246678,-424.239036,-424.238091,-424.278986,30.296,-1999.77078156,-2013.639357969,-2025.493630488,-1857.162458711
gdb_39801,C1OC11C2OC1C21CO1,3.55475,1.46827,1.1961,1.8752,65.87,-0.2594,0.0521,0.3115,1006.6564,0.110828,-457.617946,-457.610907,-457.609963,-457.649354,27.572,-1469.5877999511,-1478.502820314,-1486.799744312,-1366.2715806461
gdb_20797,CCc1c(cno1)N,3.1351,1.84315,1.24026,3.8653,67.98,-0.2092,-0.0008,0.2084,975.4717,0.130989,-379.917568,-379.90949,-379.908546,-379.950806,28.896,-1536.9094755071,-1546.0604392541,-1554.950986766,-1430.393587811
gdb_47659,C1CN=COCOC1=O,2.2748,1.94538,1.3536,1.5037,65.31,-0.2662,-0.021,0.2452,959.1566,0.125428,-475.043637,-475.03607,-475.035126,-475.075803,28.453,-1587.765942412,-1597.237563258,-1606.127483261,-1477.931787124
gdb_30412,CN=C1NC(=N)OC=C1,3.8126,1.17279,0.90188,3.3686,80.5,-0.2316,-0.0337,0.198,1248.2125,0.125577,-434.100899,-434.092622,-434.091678,-434.134552,30.183,-1599.499105694,-1608.52519515,-1617.415115153,-1490.493889795
gdb_39996,C1NC11CC2N=COC12,3.43147,1.54441,1.29618,1.5311,71.68,-0.2478,0.0146,0.2624,984.8934,0.138506,-417.978,-417.971061,-417.970117,-418.00961,27.356,-1670.983048447,-1681.7379251981,-1691.220841206,-1554.318457694
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_53795,CC(=O)C(=O)C1(C)CN1,2.83254,1.26401,1.00713,0.9413,73.97,-0.248,-0.0851,0.1628,1220.6435,0.1447,-439.094344,-439.084534,-439.08359,-439.129882,34.668,-1755.9182741241,-1765.7601252801,-1775.836037293,-1635.085141084
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_80068,OC1C2C=CC3CC2C13,2.84603,1.86097,1.65401,1.6502,78.29,-0.2337,0.0075,0.2412,906.7242,0.162574,-385.86022,-385.853659,-385.852714,-385.890618,28.61,-1894.2833811151,-1907.053816774,-1917.722097283,-1764.1035015201
gdb_50274,O=CC1CN2CC12C#N,2.89402,1.31091,1.09725,2.2943,71.03,-0.2638,-0.0512,0.2126,1095.0346,0.112211,-416.775762,-416.767789,-416.766845,-416.808962,28.75,-1544.419503219,-1552.748430176,-1561.045354174,-1442.123613548
gdb_107723,CCC12CC3(C)CC1C23,3.64219,1.13158,1.06124,0.2788,89.98,-0.2363,0.0939,0.3303,1290.0041,0.205583,-351.121771,-351.112846,-351.111902,-351.15497,35.413,-2194.3996005091,-2209.2414433771,-2222.282335415,-2039.4914737511
gdb_88240,OC1CC1C#CC1CO1,3.97136,0.74699,0.68823,1.597,80.79,-0.2384,0.0187,0.2571,1635.5834,0.133885,-421.74884,-421.739531,-421.738586,-421.78487,32.727,-1688.058195846,-1697.3265037761,-1706.808792275,-1574.527385039
gdb_20410,c1c2c(no1)CCN2,4.87763,2.05986,1.48834,4.0129,63.26,-0.2087,-0.0029,0.2058,792.8519,0.110695,-378.703982,-378.698121,-378.697177,-378.733856,23.038,-1403.224958147,-1411.990003859,-1419.694559361,-1307.969091947
gdb_49941,C1C(CN1C=O)CC#N,5.97373,0.72675,0.68094,1.2886,75.54,-0.2539,0.01,0.2638,1570.7136,0.136091,-418.030507,-418.021497,-418.020552,-418.066279,30.748,-1703.93166351,-1713.3869691221,-1722.869257621,-1589.8787652151
gdb_38511,C1C2C=C3CC1N1C2C31,2.62617,2.49151,2.34873,1.5725,78.44,-0.2119,-0.0395,0.1724,762.1616,0.152047,-364.736786,-364.731343,-364.730399,-364.766039,24.979,-1804.8991166281,-1817.4825546051,-1827.558466618,-1680.6341368671
gdb_12765,CC12NC1CC2C=O,3.29646,1.67794,1.36773,4.0159,69.28,-0.2236,-0.0181,0.2054,947.4511,0.14149,-363.829702,-363.821903,-363.820959,-363.862038,28.908,-1630.376941057,-1640.5921600681,-1650.075703585,-1516.917666276
gdb_72338,CC12OC=NC1C1CC21,2.37908,2.16825,1.6042,1.9644,73.73,-0.2448,0.0225,0.2673,910.2689,0.149161,-401.937548,-401.930421,-401.929477,-401.968644,28.974,-1794.203225723,-1805.729311035,-1815.805223048,-1670.838721377
gdb_80515,CN1CC2C(O)C12C#C,2.28713,1.49733,1.28531,2.0607,80.71,-0.207,0.0244,0.2315,1089.6406,0.14542,-401.856857,-401.847828,-401.846884,-401.889999,34.386,-1743.568897004,-1753.901460198,-1763.977372211,-1621.488276072
gdb_78967,CC1C2C3C4C1CC2N34,3.02726,1.94696,1.71225,1.8487,79.27,-0.2243,0.0888,0.3131,897.6983,0.17508,-365.987336,-365.980956,-365.980012,-366.017614,27.795,-1961.7788766641,-1975.5514441961,-1986.813348219,-1824.7861318561
gdb_58008,CC(O)C(=O)COC=N,4.12278,0.78936,0.70533,3.3629,71.86,-0.262,-0.0438,0.2182,1586.4486,0.144358,-476.227203,-476.217058,-476.216114,-476.263768,35.184,-1702.6126395921,-1712.2436477241,-1722.3195597371,-1582.1679346231
gdb_77490,CC1C2(C)NC1(C)C2=O,1.92869,1.90275,1.17997,1.973,80.87,-0.2341,0.0107,0.2449,1133.802,0.168948,-403.118418,-403.108834,-403.10789,-403.15218,35.658,-1907.3581586391,-1919.1195598261,-1930.381463849,-1772.295631515
gdb_85211,CC1NC(=O)C1OC=N,2.42316,1.30939,0.92795,3.6555,72.09,-0.249,0.0101,0.2591,1250.949,0.134994,-455.159179,-455.149958,-455.149014,-455.194073,32.344,-1647.998648795,-1657.320922499,-1666.8038385071,-1533.138773926
gdb_100322,COC(C)(CO)C1CO1,1.83463,1.61573,1.0828,1.6569,74.46,-0.2497,0.0667,0.3165,1212.6785,0.178701,-461.314966,-461.304227,-461.303283,-461.350882,38.214,-1905.9462633891,-1917.870816916,-1929.725716944,-1765.34596934
gdb_16065,CCC12CCC1C2C,2.91487,1.66135,1.37367,0.2218,82.15,-0.2392,0.0852,0.3244,1052.5488,0.200456,-313.052425,-313.043766,-313.042822,-313.085219,33.265,-2054.7324123431,-2068.8519923521,-2081.300515894,-1908.697262845
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_45849,C1C(=O)NC(=O)NC=N1,2.42545,1.76322,1.07048,2.8854,65.57,-0.2613,-0.0318,0.2295,1037.5488,0.103973,-470.0826,-470.075296,-470.074352,-470.114792,27.039,-1451.683085654,-1459.54200837,-1467.245936363,-1354.876017206
gdb_65302,OC1(CC11CCO1)C#N,2.70434,1.39261,1.15364,4.8471,70.72,-0.2498,0.0098,0.2596,1091.7516,0.12277,-437.851314,-437.842821,-437.841876,-437.884589,31.333,-1603.7573817681,-1612.6485567891,-1621.537849283,-1494.8751576331
gdb_38244,C1C2CC11CCCC1C2,2.99243,1.6557,1.35689,0.1029,88.12,-0.281,0.0836,0.3645,1053.1118,0.21069,-351.160421,-351.153207,-351.152263,-351.192105,30.692,-2218.652823359,-2234.5683341261,-2247.609226164,-2062.7940204661
gdb_83580,CC1C2CCC1OCC2,2.41829,1.61568,1.53045,1.3623,83.33,-0.2357,0.0738,0.3095,1054.5828,0.209847,-388.317331,-388.309559,-388.308615,-388.348919,32.454,-2180.4394077861,-2196.0041410221,-2209.04503306,-2024.2643403571
gdb_27778,Cc1cc(=O)oc(n1)N,2.07544,1.84273,0.98215,4.0075,73.53,-0.2277,-0.0359,0.1918,1140.5933,0.112712,-454.034866,-454.026551,-454.025607,-454.06772,30.711,-1570.3337423921,-1578.447433762,-1586.74435776,-1467.564710935
gdb_45761,O=C1OC=NC1C1CC1,3.12874,1.3669,1.00517,1.7027,69.09,-0.2683,-0.0283,0.24,1140.0021,0.125114,-437.916147,-437.908524,-437.90758,-437.949156,28.152,-1644.4406727651,-1653.877780616,-1662.767700619,-1535.391531236
gdb_64561,OC1(C=O)C2NC1C=C2,3.09278,1.60538,1.31365,3.2304,70.38,-0.2293,-0.0481,0.1812,965.2188,0.124798,-437.83214,-437.825014,-437.82407,-437.863491,28.727,-1591.725524202,-1601.474504026,-1610.364424029,-1481.635972751
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_100180,CC(C)C(O)(CO)C=O,2.26483,1.29862,1.03645,1.5005,74.64,-0.2475,-0.0386,0.2089,1258.051,0.179467,-461.371097,-461.360515,-461.35957,-461.406751,38.872,-1941.1689710681,-1953.1920435081,-1965.0463160271,-1800.404269661
gdb_38980,C1C2NC22CCOCC12,2.97899,1.64092,1.21956,1.1879,78.33,-0.2484,0.0913,0.3397,1047.6587,0.17447,-403.11364,-403.106517,-403.105573,-403.144946,29.421,-1904.359920637,-1917.6656214731,-1928.927525496,-1767.756231409
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_51350,O=CCN1C2C3NC2C13,5.71683,0.90834,0.89376,1.7155,73.23,-0.2315,-0.0264,0.2051,1297.6117,0.135129,-417.880311,-417.872741,-417.871797,-417.913374,28.452,-1609.682321746,-1620.041240318,-1629.524156326,-1493.92950157
gdb_54882,CC(=O)N1C=CCC1=O,2.78739,1.55008,1.00859,5.489,73.34,-0.2366,-0.0245,0.2121,1129.4986,0.123508,-437.956106,-437.947832,-437.946888,-437.989516,30.399,-1669.515304896,-1678.5439043881,-1687.433824391,-1560.717794476
gdb_89432,CC12CN3C(C13)C(O)C2,2.81169,1.65534,1.3973,3.093,77.38,-0.2225,0.0666,0.2892,1012.2333,0.172326,-403.11015,-403.102364,-403.10142,-403.141793,31.807,-1902.169914227,-1915.0595765961,-1926.321480619,-1765.777695532
gdb_95174,CC1CCC2CC2C1=O,2.04948,1.77781,1.27979,3.1574,81.77,-0.2289,-0.0102,0.2187,1097.694,0.184356,-387.11688,-387.108499,-387.107555,-387.149633,32.947,-2054.997221141,-2068.4026959081,-2080.257595936,-1912.9241634691
gdb_113303,CCC1(CC1OC)C#C,2.08855,1.20233,0.99137,0.773,86.37,-0.2279,0.0524,0.2802,1349.2224,0.179082,-387.036847,-387.026356,-387.025412,-387.072264,38.361,-2004.7757933441,-2016.8572241211,-2028.712124149,-1864.3744196481
gdb_12848,OC12COC1CC=C2,2.99339,2.45334,1.79508,2.3964,65.21,-0.247,0.0038,0.2508,778.3266,0.131389,-383.728636,-383.721927,-383.720983,-383.759203,26.453,-1579.228054958,-1589.238706035,-1598.129253547,-1471.396280889
gdb_19753,CC1C2C3CC1CN23,3.60483,2.17748,2.10995,1.7309,72.74,-0.2328,0.0883,0.3211,777.9721,0.169416,-327.928218,-327.92198,-327.921036,-327.958128,26.16,-1828.5298505501,-1841.5023441071,-1852.171879634,-1700.433300835
gdb_94328,CC1CCC11NC1C#N,2.61299,1.22412,1.10349,4.8524,80.64,-0.2671,0.0145,0.2815,1203.6253,0.159361,-382.051941,-382.043094,-382.04215,-382.085876,32.943,-1853.714924265,-1865.0502468411,-1875.719154859,-1725.3943538371
gdb_76634,OC1C(O)C1C1(O)CC1,2.46827,1.45333,1.18446,2.653,70.85,-0.2339,0.0419,0.2757,1108.7153,0.157746,-460.110978,-460.101911,-460.100967,-460.144444,35.299,-1778.2845774111,-1789.481220498,-1800.1501285161,-1649.5178480841
gdb_94233,CC1(CCC1O)OC=O,2.99246,1.02752,0.95985,2.9879,72.52,-0.2656,0.0072,0.2728,1299.4043,0.15674,-460.17711,-460.167598,-460.166654,-460.211409,34.885,-1819.7830025991,-1830.7004041811,-1841.3693121991,-1691.5389882691
gdb_70920,OC12CC3(C1)N=COC23,3.67135,1.59394,1.36631,1.7036,68.35,-0.2515,0.0019,0.2533,931.0449,0.125532,-437.805502,-437.798799,-437.797855,-437.836179,27.583,-1575.00993946,-1585.024355591,-1593.914275594,-1464.4974469431
gdb_124570,CC(C)Cc1cn[nH]n1,4.08094,0.89275,0.84128,0.4949,80.51,-0.2573,-0.0026,0.2547,1447.9299,0.172329,-399.348938,-399.339831,-399.338887,-399.383908,33.211,-1891.13642348,-1903.1965189511,-1914.458422974,-1756.4717370621
gdb_16046,OC1C2CCC12C#N,3.50727,1.75065,1.45068,4.976,66.77,-0.2693,0.0146,0.2839,879.4402,0.119524,-362.64494,-362.637688,-362.636744,-362.676249,27.278,-1514.7797431131,-1523.561104059,-1531.858655566,-1414.0469783611
gdb_131440,C1Cc2c(onc2O)C1,3.22671,1.50847,1.05088,2.3714,70.91,-0.2385,0.0043,0.2428,1089.2457,0.126984,-437.89179,-437.884657,-437.883712,-437.92347,27.603,-1629.156436052,-1638.901023313,-1647.790315807,-1519.273335062
gdb_71792,OC12CC3C4OC1C4C23,3.02368,1.95104,1.79031,0.3585,69.65,-0.2313,0.0616,0.2928,836.2864,0.137277,-421.745766,-421.739477,-421.738533,-421.775935,27.04,-1686.1292331801,-1697.2926182901,-1706.775534298,-1568.9205921241
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_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_24708,c1cnc2c(n1)OCO2,3.92499,1.74115,1.21563,1.0939,67.08,-0.2303,-0.0423,0.188,923.9941,0.092796,-452.794478,-452.788347,-452.787403,-452.825352,23.162,-1419.8307288141,-1427.537794352,-1434.64872634,-1329.190191309
gdb_67373,OC12C3CC1C=CC2O3,2.26561,1.98408,1.93759,0.7523,71.35,-0.2354,-0.0006,0.2348,868.5381,0.137438,-421.794575,-421.787816,-421.786871,-421.82524,28.098,-1716.7573199611,-1727.6257758411,-1737.10806434,-1599.8599233691
gdb_44839,O=C1CC2CC1C(=O)N2,2.46071,1.86703,1.42229,5.0019,68.33,-0.2465,-0.0341,0.2123,934.9893,0.127013,-437.950897,-437.944097,-437.943153,-437.982095,27.339,-1666.2466105151,-1676.2001582731,-1685.090078276,-1556.0610501871
gdb_92348,CC1CC2COC(C2)O1,2.8852,1.54028,1.37006,2.2132,77.0,-0.2478,0.0805,0.3283,1052.4045,0.185652,-424.253394,-424.24587,-424.244926,-424.284992,30.852,-2003.9851320041,-2017.9277544751,-2029.7826545031,-1860.931277765
gdb_28853,OC1=CC=NC(=N)C=C1,3.40716,1.33162,0.99629,4.5914,82.2,-0.2248,-0.0701,0.1547,1127.7928,0.114775,-416.830989,-416.823649,-416.822705,-416.863118,28.334,-1579.074942762,-1587.8010829161,-1596.098006914,-1476.106990952
gdb_106060,CC12CC3C(O1)C23CO,2.448,1.5827,1.31648,1.4706,74.92,-0.2299,0.0706,0.3005,1058.8194,0.158203,-422.961043,-422.952545,-422.951601,-422.994083,32.615,-1820.8748682591,-1832.4291914761,-1843.098099494,-1692.09684377
gdb_106207,OCC12C3OC4C(C14)C23,3.43866,1.42698,1.37433,2.2012,69.43,-0.2336,0.0588,0.2924,988.997,0.136807,-421.756418,-421.74929,-421.748346,-421.788334,28.187,-1692.8134590481,-1703.450364107,-1712.9332801151,-1576.701076215
gdb_31364,CNc1[nH]ccc(=O)n1,2.89658,1.38877,0.94511,7.9442,75.55,-0.2193,-0.0111,0.2082,1191.3762,0.126261,-434.129237,-434.120843,-434.119899,-434.162438,30.679,-1617.281455736,-1626.234126639,-1635.124046642,-1507.992605769
gdb_54448,[O-]C(=O)C12CC1C(=[NH2+])N2,2.74665,1.56315,1.22886,9.1712,69.01,-0.2087,-0.0464,0.1623,1006.6617,0.111664,-453.909132,-453.90088,-453.899936,-453.942195,30.731,-1491.4345257861,-1499.5877502231,-1507.884674221,-1388.7966437101
gdb_92789,OC1CC=C(CC#C)C1,2.93452,1.07211,0.90003,1.6681,82.88,-0.2446,0.0142,0.2588,1334.4054,0.158198,-385.869181,-385.860119,-385.859175,-385.903515,34.28,-1899.9064892641,-1911.1075249141,-1921.776432932,-1772.196485093
gdb_93265,CC1(O)C(O)CCC1=O,2.21083,1.65518,1.2119,1.3085,70.62,-0.2493,-0.0308,0.2185,1081.3339,0.157623,-460.196573,-460.187318,-460.186374,-460.230213,35.208,-1831.9962102661,-1843.074881661,-1853.743789679,-1703.338667505
gdb_30433,CN=c1n(cc(o1)N)C,2.29764,1.51606,0.92555,3.8736,79.76,-0.1641,0.0526,0.2167,1259.3621,0.146543,-435.279092,-435.269012,-435.268068,-435.315407,34.636,-1710.974197017,-1720.645993234,-1730.721905247,-1590.268448304
gdb_92036,OC1CC2OC2C2NC12,2.85511,1.61798,1.22178,2.242,69.92,-0.2442,0.0628,0.3071,1022.6025,0.14986,-439.041709,-439.034376,-439.033432,-439.073308,29.606,-1722.8893379091,-1734.2855288581,-1744.361440871,-1599.584446918
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_112807,CCC1C(O)CC1CO,2.43066,1.08543,0.92605,0.7815,81.92,-0.2497,0.0694,0.3191,1402.2689,0.204529,-425.409399,-425.398959,-425.398015,-425.444772,38.599,-2101.5370536351,-2115.42696535,-2128.467857388,-1947.481084099
gdb_124854,CC1(CC1)c2conn2,3.59759,1.27287,1.02214,3.7118,74.56,-0.2498,-0.036,0.2139,1154.2111,0.135609,-417.979312,-417.971386,-417.970442,-418.012056,30.078,-1671.8063402551,-1681.9418656231,-1691.424781631,-1555.853344708
gdb_127603,Cn1ncc(n1)N=CN,4.99318,0.90146,0.76897,3.1786,81.26,-0.2051,-0.0078,0.1973,1434.7739,0.125813,-430.262284,-430.253445,-430.252501,-430.297249,30.692,-1539.89453582,-1548.567337709,-1557.457257712,-1431.352421563
gdb_82691,OC1C2CN3C2C13C#C,2.87956,1.62165,1.25625,3.2903,76.35,-0.2372,0.0326,0.2699,1004.7747,0.123586,-400.63968,-400.631996,-400.631051,-400.671553,30.202,-1607.630994825,-1617.0304521361,-1625.91974463,-1498.1250267441
gdb_47730,O=C1CCOCC11CO1,2.50755,1.7022,1.14874,2.701,68.67,-0.2494,-0.0324,0.217,1053.9486,0.136207,-458.956021,-458.948263,-458.947319,-458.98858,29.372,-1681.3902852121,-1691.631232092,-1701.1141481,-1565.425366994
gdb_130216,C#CCc1c(n[nH]n1)N,3.20607,1.28934,0.99446,0.9763,72.35,-0.2143,0.0041,0.2184,1144.7765,0.113822,-412.959879,-412.951532,-412.950588,-412.992999,31.038,-1499.079467933,-1507.173079015,-1515.470003013,-1396.373187376
gdb_6973,CC1N=COC1(C)C,2.58328,2.24185,1.67692,1.8291,70.76,-0.2433,0.0282,0.2714,886.9761,0.164953,-365.094861,-365.086515,-365.08557,-365.1277,31.548,-1796.423980074,-1808.07305715,-1818.741965168,-1669.909380548
gdb_35079,C#CC1C=CC2CC1C2,3.28974,1.40356,1.23616,0.7268,85.57,-0.2389,0.0117,0.2507,1072.6347,0.16104,-348.714726,-348.707247,-348.706303,-348.746384,30.78,-1939.660439432,-1951.8554493381,-1962.524357356,-1810.527244849
gdb_114477,OCC1OC2C3CN3C12,3.49625,1.2856,1.19751,1.6142,70.44,-0.2358,0.0418,0.2777,1080.4942,0.148505,-438.986221,-438.978622,-438.977678,-439.018618,29.703,-1688.0701185171,-1699.299392072,-1709.3753040851,-1565.265979708
gdb_128304,CNc1nnc(o1)NC,6.52617,0.87813,0.78398,4.2042,73.43,-0.1952,0.041,0.2362,1456.8034,0.136562,-451.333216,-451.32396,-451.323015,-451.367615,32.364,-1596.333322789,-1605.633006169,-1615.115294668,-1480.802640799
gdb_38745,C1C2CC3OC2C1C=C3,2.49227,2.27415,1.81653,1.3435,77.5,-0.2361,0.0146,0.2507,863.146,0.163976,-385.897312,-385.891198,-385.890253,-385.927331,26.848,-1917.558944943,-1930.609877125,-1941.278157634,-1787.141239437
gdb_83137,CC1C2COC(=O)C12O,2.0929,1.80434,1.46409,3.2967,68.06,-0.255,0.0004,0.2553,990.4035,0.135742,-458.992831,-458.984569,-458.983625,-459.02538,31.226,-1704.4888915021,-1714.4135738461,-1723.8964898541,-1588.517698194
gdb_112333,OCC1OC(=O)C2OC12,2.88279,1.39809,1.04547,3.4369,61.05,-0.2691,-0.0225,0.2467,1097.546,0.112618,-494.906838,-494.899211,-494.898267,-494.939378,28.289,-1514.1942772161,-1522.739694778,-1531.036618776,-1411.332374427
gdb_85779,CN1CC(C(N)=O)C1=O,2.94293,1.24251,0.95962,2.0939,71.11,-0.2462,0.0128,0.259,1221.5674,0.136176,-455.205572,-455.196444,-455.1955,-455.240108,32.369,-1677.110673832,-1686.491305873,-1695.974221881,-1562.026150741
gdb_44323,O=C1OC2C3N4CC13C24,3.68513,1.86277,1.45432,2.6402,64.56,-0.2396,-0.0069,0.2327,848.0988,0.102637,-436.583834,-436.578102,-436.577157,-436.613828,23.634,-1436.2538943621,-1445.100516244,-1452.803816728,-1338.68377497
gdb_105929,OCC12C3C1C1C3CC21,3.72328,1.4182,1.31567,1.3744,78.28,-0.2307,0.0701,0.3008,1027.8272,0.160322,-385.80774,-385.800398,-385.799454,-385.839565,29.573,-1861.3517087951,-1873.632059925,-1884.300967943,-1732.0672845431
gdb_101989,CCC(C=O)C#CC#N,3.34462,0.69971,0.59578,4.1003,85.85,-0.2732,-0.0645,0.2087,1776.0985,0.121678,-400.747973,-400.738061,-400.737116,-400.784259,33.481,-1675.5858269621,-1683.5871942211,-1692.476486715,-1568.849056098
gdb_27019,Cc1c(oc(=O)o1)C#C,2.89155,1.37823,0.93881,4.8744,71.36,-0.2354,-0.0356,0.1997,1155.4365,0.087341,-456.590556,-456.582543,-456.581599,-456.623263,29.115,-1452.7429483551,-1459.2696694641,-1466.3806014521,-1363.612825013
gdb_24250,C1C2CC3=C(OC=C3)N12,3.88544,1.65088,1.26582,2.1167,74.35,-0.1984,0.0237,0.222,960.5867,0.127677,-400.741331,-400.735041,-400.734097,-400.771824,25.831,-1671.4179121841,-1681.6921170411,-1690.582037044,-1561.045981683
gdb_121201,OCCC1CNC1C#N,2.37558,1.0172,0.77221,5.8277,76.25,-0.2509,0.0143,0.2651,1466.6193,0.15952,-419.185103,-419.175634,-419.174689,-419.220226,33.701,-1800.5994249601,-1811.5438094291,-1822.212089938,-1672.7683115521
gdb_48728,O=CC12CN1C1CC2C1,3.59475,1.47231,1.31354,3.835,76.16,-0.2374,-0.0322,0.2052,1000.9977,0.14925,-401.898086,-401.891089,-401.890145,-401.929475,28.332,-1769.440465565,-1781.0481270471,-1791.12403906,-1646.2598213561
gdb_35286,N#CC1CN1CC1CO1,3.50071,0.9009,0.80282,4.0483,73.6,-0.2656,0.0054,0.271,1409.2583,0.135342,-417.955552,-417.946937,-417.945993,-417.989981,30.786,-1656.896726415,-1666.599898082,-1676.08281409,-1542.001083533
gdb_122220,CCOCC1(CC)CN1,4.3696,0.73391,0.67247,2.4369,86.95,-0.2341,0.0811,0.3152,1797.3428,0.216057,-405.523706,-405.512867,-405.511923,-405.560307,39.005,-2160.9947864031,-2175.5228747711,-2189.156762814,-2000.9718337861
gdb_131805,c1c(con1)CCCO,5.51427,0.63547,0.60978,4.319,73.98,-0.2546,-0.0087,0.2459,1783.7373,0.147649,-439.072957,-439.063991,-439.063047,-439.108316,31.529,-1742.497739141,-1752.869207893,-1762.945119906,-1621.55228199
gdb_41290,C1OC23CN4C(CC124)C3,2.95992,2.03237,1.86574,1.081,74.1,-0.2188,0.0571,0.2759,837.9371,0.150401,-401.830633,-401.824567,-401.823623,-401.860528,26.664,-1727.113100988,-1739.3049733491,-1749.380885362,-1602.994958333
gdb_100221,CCC(O)(CC#N)C#N,2.68779,1.14595,0.96961,6.0591,72.76,-0.3159,-0.0041,0.3118,1259.2575,0.133365,-418.03329,-418.023193,-418.022249,-418.06847,35.48,-1705.6780210571,-1714.451224386,-1723.934140394,-1591.253637434
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_5434,Cc1c(cco1)C#N,3.57511,1.92062,1.25921,3.9776,66.9,-0.2429,-0.025,0.2178,893.1616,0.096352,-361.518557,-361.511523,-361.510579,-361.550035,25.258,-1435.81589308,-1442.9569455001,-1450.068504997,-1348.560139121
gdb_102737,NCC(OC1CC1)C#N,1.97713,1.2519,0.84528,3.3656,76.7,-0.2531,0.0186,0.2717,1390.8421,0.15855,-419.183491,-419.173776,-419.172831,-419.219041,34.802,-1799.587880452,-1810.377897707,-1821.046178216,-1672.024713387
gdb_8148,CC1=NC2CC2(C)O1,4.14514,1.81586,1.48194,1.4321,68.9,-0.2348,0.0256,0.2604,899.4868,0.141874,-363.879497,-363.871927,-363.870983,-363.910983,28.752,-1661.623751712,-1671.9826702841,-1681.466213801,-1547.631094281
gdb_78123,CC1C2C1C(=O)C2C#N,2.86217,1.2986,1.08121,5.8135,74.73,-0.2644,-0.0387,0.2258,1137.9752,0.123741,-400.751231,-400.743013,-400.742069,-400.784272,30.32,-1677.6302512841,-1686.6946187891,-1695.584538792,-1568.857213715
gdb_67017,CC12C3NC1(C)C(=O)C23,2.18606,1.73719,1.57649,2.7528,76.18,-0.2162,0.0055,0.2217,992.5634,0.14688,-401.914551,-401.906159,-401.905215,-401.947261,31.876,-1779.7724012501,-1790.5046876771,-1800.58059969,-1657.4206964301
gdb_39468,C1C2CCCCC1C=C2,2.1735,1.95875,1.43309,0.1534,88.69,-0.2331,0.0258,0.2589,1045.2606,0.210844,-351.185011,-351.177633,-351.176689,-351.216211,31.554,-2234.083269669,-2249.8958689601,-2262.936760998,-2077.92075242
gdb_998,Cc1nccn1C,3.87635,3.32907,1.83223,3.7673,62.88,-0.2105,0.0365,0.2471,691.9459,0.126291,-304.744503,-304.737403,-304.736458,-304.77634,24.819,-1468.833534133,-1477.709648938,-1486.007200445,-1370.821648405
gdb_4971,Cc1c(cccn1)N,3.25458,2.28955,1.35708,2.9658,75.58,-0.2077,-0.0079,0.1998,885.5418,0.132857,-342.852941,-342.845777,-342.844833,-342.883852,27.952,-1633.031304127,-1642.756438609,-1651.646986121,-1525.31122666
gdb_39763,C1OC11C2C3COC2C13,4.97827,1.31604,1.21076,2.586,71.79,-0.2436,0.0998,0.3434,1024.4166,0.137368,-421.749133,-421.742663,-421.741718,-421.779807,26.664,-1688.242055983,-1699.2918619641,-1708.774150463,-1571.3503069721
gdb_64695,OC1(CC#N)CC1C#N,4.89649,0.88065,0.84142,3.4358,71.2,-0.2998,-0.0048,0.295,1322.2128,0.111301,-416.817213,-416.808324,-416.80738,-416.851235,31.858,-1570.430378778,-1578.1845074911,-1586.481431489,-1468.650301505
gdb_89770,CC1OC2(CC2)C1C#N,2.2003,1.63425,1.10699,2.8029,76.36,-0.2467,0.0162,0.2629,1132.4645,0.146432,-401.934319,-401.925595,-401.92465,-401.968157,32.455,-1792.1769991621,-1802.700952601,-1812.776237105,-1670.533124494
gdb_17082,C#CC1=CC2CC1C2,5.35969,1.51441,1.43979,0.8689,80.26,-0.2144,-0.0228,0.1916,906.5369,0.131689,-309.408594,-309.402082,-309.401138,-309.439006,26.503,-1651.750525106,-1661.8860504741,-1670.776597986,-1544.3335344861
gdb_28201,Cc1cc2c(o1)CCN2,4.62772,1.20692,0.97925,1.094,81.1,-0.1741,0.0273,0.2015,1210.3077,0.150104,-401.972937,-401.965129,-401.964185,-402.005246,29.811,-1816.4101417241,-1827.5088934071,-1837.58480542,-1693.8068057951
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_99183,C1CC(C1)OC(=O)CN,5.09376,0.76159,0.71244,1.8441,76.34,-0.2444,0.0162,0.2606,1635.7696,0.170786,-440.304501,-440.294792,-440.293847,-440.340687,34.312,-1887.451063123,-1899.133398176,-1910.39467469,-1753.653594143
gdb_29572,Cc1c[nH]cc1N2CC2,2.81061,1.45006,1.00976,2.0545,83.28,-0.1831,0.0543,0.2374,1187.6731,0.160351,-382.074882,-382.066253,-382.065309,-382.108237,32.661,-1868.110608234,-1879.5827277721,-1890.25163579,-1739.426082586
gdb_85150,CC1CC(=N)N1C(N)=O,2.04939,1.72197,1.01035,1.557,75.83,-0.2491,-0.0024,0.2467,1175.4276,0.148057,-435.313423,-435.304362,-435.303418,-435.347425,33.543,-1732.517208496,-1742.8284363841,-1752.9043483971,-1610.3600314661
gdb_44849,N=C1OC2OC1C1OC21,3.63784,1.70514,1.55307,1.8247,60.23,-0.2759,0.0059,0.2818,848.6274,0.103188,-473.79825,-473.792349,-473.791405,-473.828485,24.102,-1434.126011343,-1442.865956695,-1450.569884688,-1336.451097948
gdb_41044,C1OCC23C4C5C(N24)C135,3.69035,1.87595,1.54376,1.5602,70.79,-0.2189,0.0478,0.2667,856.9593,0.125741,-400.592621,-400.586411,-400.585467,-400.623046,25.415,-1578.1010487941,-1588.4254543711,-1597.315374374,-1467.686447681
gdb_88087,CN1CC11CCC2OC12,3.26961,1.29374,1.20566,2.5258,78.94,-0.2255,0.0882,0.3137,1130.4053,0.17154,-403.110353,-403.10227,-403.101326,-403.142779,31.754,-1902.297298554,-1915.00059075,-1926.262494773,-1766.3964194061
gdb_62226,CC(CCCC=O)C#C,4.7768,0.53872,0.50228,2.2365,86.86,-0.2503,-0.0226,0.2278,2131.7259,0.178672,-387.073207,-387.062253,-387.061309,-387.110703,38.309,-2027.5920205841,-2039.3829146941,-2051.237814722,-1888.4952380991
gdb_46522,C1C2(CNC(=O)N1)CN2,3.74854,1.23597,1.0703,4.5501,72.46,-0.2378,0.0583,0.2961,1136.2845,0.151029,-435.286882,-435.278848,-435.277904,-435.319765,30.661,-1715.862492127,-1726.818171758,-1736.894083771,-1593.003132526
gdb_122338,CC1C(C)C1OCCO,2.49511,0.95201,0.94838,1.8543,82.79,-0.2427,0.0647,0.3074,1452.6863,0.203689,-425.40249,-425.391684,-425.39074,-425.438949,38.833,-2097.2015939541,-2110.8618373751,-2123.902729413,-1943.827099192
gdb_127311,Cn1ccc(n1)CC=O,4.86291,0.85282,0.78504,4.3667,77.53,-0.2357,-0.0196,0.2161,1448.2905,0.135713,-418.041173,-418.032215,-418.031271,-418.077212,30.731,-1710.6246745041,-1720.1126105841,-1729.595526592,-1596.739321112
gdb_22834,C1C=CC(=NO)C=CN1,3.35956,1.21241,0.91083,2.7362,86.8,-0.1895,-0.0287,0.1608,1236.1704,0.138318,-417.975294,-417.967224,-417.96628,-418.008041,30.981,-1669.2850090931,-1679.330173165,-1688.813089173,-1553.333896073
gdb_23562,ON=C1C2NC2C11CO1,2.48327,1.57013,1.0831,1.8692,70.76,-0.2419,-0.0125,0.2294,1083.3737,0.111478,-453.810749,-453.803002,-453.802058,-453.843079,29.39,-1429.698307839,-1438.168424321,-1446.465348319,-1326.600461666
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_9676,CCC1(C)OC1CO,3.48011,1.23186,1.06916,2.1196,71.46,-0.2587,0.0797,0.3384,1192.0312,0.174696,-386.12603,-386.116394,-386.11545,-386.160854,34.62,-1827.9111266761,-1839.6392698861,-1850.901801418,-1696.008734876
gdb_78295,CN1C2C1C1(C)NC21C,2.80473,1.37076,1.11154,2.6565,84.82,-0.1877,0.0758,0.2635,1209.7941,0.180258,-383.167248,-383.158074,-383.15713,-383.200255,35.842,-1925.728484614,-1938.6357172351,-1950.490617263,-1783.4546240621
gdb_114534,CCC1OC2CC(C2)O1,3.65786,1.21317,1.09798,1.3359,78.38,-0.2406,0.0915,0.3322,1206.1332,0.183714,-424.213557,-424.205468,-424.204524,-424.246158,32.137,-1978.9870559711,-1992.575135857,-2004.430035885,-1836.562593259
gdb_103144,CC1OC(=O)C1(O)CO,2.3225,1.49657,1.14959,2.9452,64.3,-0.2584,-0.0022,0.2562,1107.8664,0.134252,-496.122909,-496.113779,-496.112835,-496.156813,33.288,-1649.4381544411,-1658.817531464,-1668.300447472,-1534.061212156
gdb_39539,C1C=CC2C3OC=NC123,4.17367,1.58087,1.31407,1.3045,72.92,-0.2244,0.0109,0.2354,942.3796,0.127065,-400.753492,-400.747252,-400.746307,-400.783815,25.836,-1679.0490491331,-1689.3546294401,-1698.243921934,-1568.5704421021
gdb_38189,C1OCC1C1CC2OC12,4.29615,1.021,0.92069,2.0909,74.43,-0.2435,0.0736,0.317,1279.489,0.159615,-422.956026,-422.948035,-422.947091,-422.989967,29.569,-1817.7266556061,-1829.5991258861,-1840.268033904,-1689.5140167261
gdb_2538,COC(CO)C#C,3.28845,2.17025,1.37727,1.9971,59.5,-0.262,0.0272,0.2891,859.9372,0.122623,-345.600227,-345.592004,-345.591059,-345.632634,28.896,-1402.4983027251,-1410.669724923,-1418.96727643,-1304.948263621
gdb_62984,CC1(O)C2CN2C1C#N,2.31165,1.63048,1.28845,3.3724,72.18,-0.2516,0.0054,0.257,1032.4317,0.134833,-417.969527,-417.961027,-417.960083,-418.002239,32.398,-1665.6661646901,-1675.4414998921,-1684.9244159,-1549.693088855
gdb_28285,NC1=CN2C3CC3C2=N1,4.94768,1.31385,1.18807,2.8492,76.17,-0.1851,0.0062,0.1913,1037.591,0.127203,-396.895376,-396.888497,-396.887553,-396.92635,27.853,-1607.20742625,-1617.111400797,-1626.0013208,-1496.777137412
gdb_76478,CC1C(O)C11CC(=O)N1,3.25227,1.06219,0.99208,4.9593,74.02,-0.2358,0.038,0.2738,1253.8872,0.145818,-439.084211,-439.075,-439.074056,-439.118292,34.088,-1749.5597254271,-1759.777454474,-1769.853366487,-1627.812311774
gdb_106615,CC1C2CC1(CO)CC2,2.25094,1.54088,1.14421,1.3883,85.16,-0.2607,0.0751,0.3358,1188.1528,0.207088,-388.281506,-388.272586,-388.271642,-388.314662,35.306,-2157.958897861,-2172.8032507651,-2185.844142803,-2002.7677645441
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_82964,OC1C2OC3CC3OC12,3.14321,1.57387,1.47352,2.8217,67.14,-0.2326,0.0606,0.2931,947.7194,0.136269,-458.899285,-458.892081,-458.891137,-458.930788,28.953,-1645.7879345881,-1656.3765214541,-1665.859437462,-1529.160366866
gdb_107052,CC1OCC2(CO)NC12,3.97394,1.08581,0.9695,3.9862,75.9,-0.2368,0.0595,0.2963,1270.9893,0.170939,-440.258924,-440.24996,-440.249016,-440.292585,33.706,-1858.8510854301,-1871.000914688,-1882.262818711,-1723.469156225
gdb_62492,CC1(C(C1(C)C)C#C)C,1.98466,1.4017,1.15482,0.9469,93.71,-0.2328,0.0531,0.2858,1260.3678,0.201381,-351.126773,-351.115572,-351.114628,-351.162026,41.923,-2197.5384005271,-2210.9520329111,-2223.992924949,-2043.9191772551
gdb_131233,C#CCn1cc(nn1)O,4.27943,0.99507,0.85036,2.8929,69.93,-0.2303,-0.0064,0.2239,1284.2949,0.100716,-432.822316,-432.814277,-432.813333,-432.855815,29.351,-1425.028385861,-1432.4267169711,-1440.130644964,-1329.2974953481
gdb_121512,C(CO)N=COCC=O,7.79868,0.46252,0.45045,2.8643,75.69,-0.2555,-0.046,0.2095,2327.1335,0.143915,-476.209849,-476.199441,-476.198496,-476.248347,34.495,-1691.7228484061,-1701.188821671,-1711.264106175,-1572.491118334
gdb_29150,NC1=CC([O-])=CNC1=[NH2+],3.08566,1.36607,0.9523,7.8115,81.36,-0.1774,-0.0392,0.1382,1167.2683,0.126601,-434.095372,-434.087211,-434.086267,-434.127688,31.894,-1596.030863451,-1605.129743951,-1614.019663954,-1486.186668019
gdb_79958,CC1C2C=CC(C)(C)C12,2.46169,1.52536,1.32157,0.1624,90.48,-0.2233,0.0222,0.2455,1134.2035,0.20574,-351.160866,-351.151784,-351.15084,-351.193622,36.555,-2218.932064864,-2233.6753888191,-2246.716280857,-2063.7459516191
gdb_73370,CC12CCC3C(CC13)C2,2.32387,2.08525,1.52843,0.1233,87.67,-0.2729,0.0853,0.3583,1001.4449,0.209829,-351.168619,-351.161375,-351.160431,-351.19955,31.517,-2223.797142141,-2239.6938276381,-2252.734719676,-2067.465824971
gdb_82189,OC1C2OC2C2(O)CC12,2.88279,1.60597,1.30672,1.8997,66.05,-0.2529,0.0631,0.316,985.7529,0.135709,-458.921671,-458.913966,-458.913022,-458.953454,30.839,-1659.8353510621,-1670.1095559191,-1679.592471927,-1543.38348586
gdb_24311,C1C2OCC3=C2N1C=C3,3.09583,2.22824,1.4828,1.1129,74.27,-0.2137,-0.0225,0.1911,855.6265,0.127486,-400.687348,-400.68117,-400.680226,-400.717679,25.296,-1637.5430938371,-1647.887579702,-1656.777499705,-1527.069506878
gdb_67021,OC12C3CC1(O)C(=O)C23,2.27199,1.74529,1.6246,3.1809,65.34,-0.2417,0.0007,0.2424,918.3084,0.111517,-457.720146,-457.712501,-457.711557,-457.751946,29.796,-1533.7192197511,-1542.25396966,-1550.5508936581,-1430.648983974
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_3668,Cc1cc(n[nH]1)C,7.29174,1.95107,1.56925,2.3692,63.81,-0.2276,0.0311,0.2587,793.846,0.126068,-304.737418,-304.730148,-304.729203,-304.769128,25.553,-1464.387632868,-1473.157071143,-1481.45462265,-1366.2960534971
gdb_32421,CCc1c[nH]c(c1N)O,2.85708,1.22801,0.92419,0.5109,78.79,-0.1734,0.0611,0.2345,1286.6524,0.160006,-419.240926,-419.231411,-419.230467,-419.275219,35.655,-1835.628859867,-1846.544378922,-1857.21328694,-1707.276913989
gdb_49193,O=CC1=CC2OCC1O2,3.64689,1.3613,1.25458,1.9508,67.95,-0.2586,-0.0745,0.184,998.5128,0.113845,-457.760479,-457.753681,-457.752736,-457.792022,26.035,-1559.0285402481,-1568.09479028,-1576.391086769,-1455.797034658
gdb_32434,CNc1c[nH]c(c1O)N,3.07081,1.21693,0.92896,1.6684,75.96,-0.1784,0.0503,0.2287,1266.9172,0.148776,-435.275801,-435.266261,-435.265317,-435.310488,34.924,-1708.909064898,-1718.919715975,-1728.995627988,-1587.181731533
gdb_31040,CCc1c([nH]c(n1)O)O,2.37699,1.33036,0.89849,1.2467,71.36,-0.1797,0.0525,0.2322,1277.0949,0.135684,-455.189846,-455.180554,-455.17961,-455.224089,33.887,-1667.2424672981,-1676.520187863,-1686.0031038711,-1551.9740840701
gdb_104519,COC1(CC#N)CC1O,2.81531,1.15847,0.94946,3.1426,72.31,-0.2466,0.0266,0.2731,1250.6289,0.145262,-439.062672,-439.053022,-439.052078,-439.097484,34.855,-1736.0438090761,-1745.986061672,-1756.061973685,-1614.7551045021
gdb_53037,CC#CC12CCC1C2C,3.23379,0.91263,0.81345,0.1612,95.48,-0.214,0.0475,0.2614,1540.0609,0.181448,-349.912627,-349.902797,-349.901853,-349.948917,35.811,-2063.502478127,-2075.9993198621,-2087.85421989,-1923.9049434601
gdb_66812,OC12C3C1N1C4C1C2C34,3.71442,1.82507,1.81393,0.8239,68.89,-0.2386,0.0694,0.308,811.5852,0.126355,-400.664924,-400.659065,-400.658121,-400.694726,25.465,-1623.471832021,-1634.0164932571,-1642.90641326,-1512.666292801
gdb_30836,Cc1cc([nH]c1NC)C,2.49748,1.24546,0.88668,1.1227,88.97,-0.1765,0.0543,0.2308,1387.2547,0.182258,-383.310875,-383.300553,-383.299609,-383.346453,37.099,-2015.855719757,-2028.042572046,-2039.897472074,-1875.195184844
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_66775,OC12C3C4C3C1CCC24,2.40809,2.12129,1.75175,1.2402,76.48,-0.2239,0.0655,0.2894,892.9523,0.16135,-385.851158,-385.844143,-385.843199,-385.882205,29.195,-1888.596894557,-1901.0824411301,-1911.751349148,-1758.8242683031
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_28528,c1c(cnc(c1O)O)N,3.21428,1.36994,0.96154,1.4583,73.4,-0.1921,-0.0081,0.1839,1143.2711,0.114416,-454.013468,-454.005624,-454.00468,-454.045324,30.892,-1556.90630481,-1565.315552919,-1573.612476917,-1453.511019371
gdb_30652,CCC(C)C1=NC=CO1,3.61303,1.03091,0.86385,1.3081,81.05,-0.235,0.0095,0.2445,1390.1749,0.171146,-403.194962,-403.185784,-403.18484,-403.229883,33.401,-1955.390207535,-1967.4063773761,-1978.668281399,-1821.054963342
gdb_57835,CN(C)C(=N)C(=O)C#N,2.28799,1.40713,0.99599,2.8545,74.14,-0.2497,-0.1137,0.136,1192.4361,0.122485,-434.072128,-434.062369,-434.061425,-434.107377,33.433,-1581.445044255,-1589.541165373,-1598.431085376,-1473.44133272
gdb_75735,CN1C(=O)C=C(N)C1=N,2.59601,1.64537,1.01423,4.6417,77.09,-0.2302,-0.0582,0.172,1115.6755,0.125559,-434.131945,-434.123323,-434.122378,-434.165031,31.909,-1618.980750108,-1627.790348959,-1636.679641453,-1509.619736606
gdb_114394,COC1CN2C1C2(C)C,3.96376,0.9664,0.92576,2.1344,83.57,-0.22,0.0836,0.3036,1402.5394,0.192339,-404.29433,-404.28466,-404.283716,-404.328395,36.477,-2017.401901933,-2030.886442834,-2043.334338867,-1869.1585482641
gdb_60688,OC(C=O)(C=O)C1CO1,1.96886,1.60846,1.16853,1.2313,63.01,-0.2641,-0.0708,0.1934,1078.5492,0.108558,-494.881145,-494.872213,-494.871268,-494.915289,31.468,-1498.0716884791,-1505.798206796,-1514.094503285,-1396.216310126
gdb_68264,CC12CC(N1)C2(O)C#C,2.43517,1.49789,1.44453,2.6439,78.46,-0.2435,0.0405,0.284,1035.4093,0.146091,-401.848049,-401.839593,-401.838648,-401.880514,33.584,-1738.041797732,-1748.733923583,-1758.809208087,-1615.536353207
gdb_132999,CN=C1N=CNC(F)=N1,3.9562,1.17018,0.9081,5.7684,71.03,-0.2295,-0.0375,0.192,1191.9203,0.101121,-474.181956,-474.174007,-474.173063,-474.215259,28.304,-1405.199101461,-1412.653280872,-1420.357208865,-1309.124336016
gdb_79787,CC1C2C3OC4C3N1C24,3.77042,1.7248,1.6,1.309,72.75,-0.2276,0.065,0.2926,891.9323,0.150288,-401.87011,-401.863847,-401.862902,-401.900457,26.471,-1751.8852737811,-1763.9535268691,-1774.028811373,-1628.050765194
gdb_114850,OCC1OC2CCC1C2,3.0494,1.30568,1.24641,2.7903,76.92,-0.2413,0.0782,0.3195,1119.156,0.185959,-424.237411,-424.229735,-424.228791,-424.269534,31.175,-1993.9556556571,-2007.80289676,-2019.657796788,-1851.2312436431
gdb_74941,CC1=CC2CC3CC2C13,3.2765,1.56613,1.40322,0.2924,87.17,-0.2182,0.0271,0.2453,1032.286,0.186104,-349.95565,-349.948649,-349.947705,-349.986624,29.848,-2090.499797834,-2104.7718625301,-2116.626762558,-1947.5664253231
gdb_22839,C1CN=COCC1=NO,2.93489,1.30677,0.99417,1.788,73.71,-0.2433,-0.0128,0.2305,1169.8973,0.13689,-455.100148,-455.091849,-455.090905,-455.133776,30.637,-1610.956165016,-1620.857002018,-1630.339918026,-1495.3018637531
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_12168,OC1C(NC1=O)C#C,3.89777,1.49728,1.18713,2.293,61.43,-0.2544,0.0126,0.267,960.0679,0.093539,-398.571677,-398.563615,-398.56267,-398.604505,28.447,-1332.4733183971,-1338.968664056,-1346.079596044,-1245.8086779161
gdb_106656,NC12CC1(CO)NC2=O,2.7879,1.2575,1.0232,1.1516,69.77,-0.2296,0.0029,0.2325,1176.4954,0.135949,-455.123482,-455.114596,-455.113652,-455.1573,33.08,-1625.5984600221,-1635.130949241,-1644.613865249,-1510.063385469
gdb_126365,CCc1nc(nn1C)C,2.77104,1.24675,0.93286,2.8582,82.61,-0.2381,0.0195,0.2576,1328.918,0.171145,-399.379847,-399.369936,-399.368992,-399.415874,34.427,-1910.532099161,-1922.0876773961,-1933.349581419,-1776.530689756
gdb_94919,OC1CCN2C(C#N)C12,2.14852,1.77702,1.45193,3.8025,71.57,-0.2533,0.0133,0.2667,981.1416,0.137472,-417.992982,-417.985025,-417.984081,-418.025491,30.147,-1680.384388285,-1690.5004608741,-1699.983376882,-1564.283928123
gdb_34373,N#CC12CCC1N=CO2,2.70762,1.69431,1.34015,3.2838,69.33,-0.2717,-0.0101,0.2616,959.8682,0.114324,-416.820457,-416.813308,-416.812364,-416.85242,26.964,-1572.466017974,-1581.3120123471,-1589.608936345,-1469.39389967
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_38238,C1C2CC11COC=NC21,3.26844,1.77909,1.44548,2.1809,76.05,-0.2376,0.0234,0.261,928.72,0.151294,-401.898204,-401.891749,-401.890804,-401.928793,26.906,-1769.5145116271,-1781.4622829871,-1791.537567491,-1645.831860218
gdb_121087,CC1=CC(CCO)CC1,3.59732,0.75352,0.65392,1.4265,89.72,-0.2265,0.0314,0.2578,1770.0212,0.205387,-388.309092,-388.29897,-388.298026,-388.344702,37.109,-2175.2693611351,-2189.3594482211,-2202.400340259,-2021.6181349041
gdb_105338,OCC1(CC2NC12)C#N,2.35214,1.53206,1.16156,4.219,72.4,-0.2509,0.0335,0.2844,1087.1063,0.136035,-417.962557,-417.954012,-417.953068,-417.995801,31.664,-1661.29242696,-1671.039524257,-1680.522440265,-1545.653185913
gdb_111155,CCN1C2CC1C21CO1,2.87381,1.35626,1.08686,1.4409,80.25,-0.2243,0.078,0.3023,1182.113,0.170113,-403.042197,-403.033878,-403.032933,-403.0752,32.382,-1859.52879515,-1872.0839952221,-1883.345271736,-1723.989988695
gdb_66692,OC12C3C4C1OC4C23O,2.5823,2.02586,1.66543,0.5405,63.03,-0.2253,0.0416,0.2669,848.027,0.111287,-457.656229,-457.648984,-457.648039,-457.687916,28.424,-1493.6107269981,-1502.3964805071,-1510.692776996,-1390.469582704
gdb_15914,C#CC12CCC1CC2,3.36593,1.86289,1.50903,0.7567,78.09,-0.2426,0.0418,0.2843,906.9539,0.153751,-310.612958,-310.605308,-310.604364,-310.646507,29.396,-1779.648154468,-1790.846680082,-1800.923219604,-1660.828697809
gdb_7519,CC1OC1(C)CC#C,5.00796,1.17871,1.10383,2.0368,74.03,-0.2541,0.0498,0.3039,1132.29,0.150067,-347.761991,-347.752725,-347.751781,-347.795742,33.68,-1736.4918505021,-1746.675694063,-1756.752233585,-1617.543126989
gdb_107668,CCC12COCCC1N2,3.15084,1.24027,1.04558,1.7621,81.57,-0.2352,0.0829,0.3181,1246.3386,0.196433,-404.337221,-404.328562,-404.327618,-404.370475,33.647,-2044.3163904521,-2058.435342952,-2070.883238985,-1895.564126984
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_46304,O=C1COC11CCC=C1,3.01407,1.36943,1.24603,1.2647,75.27,-0.241,-0.0318,0.2092,1069.2692,0.135812,-421.836451,-421.828607,-421.827663,-421.869557,29.283,-1743.0348868451,-1753.22249546,-1762.705411468,-1627.669239722
gdb_6697,CN(C)CC#CC#N,7.31106,0.76953,0.72013,5.3143,79.87,-0.2374,-0.0447,0.1928,1518.1716,0.129266,-342.754385,-342.745511,-342.744567,-342.788228,30.883,-1571.186527123,-1579.8386212151,-1588.729168727,-1465.306306044
gdb_40254,C1OC11CCCN2CC12,2.75169,1.61004,1.22158,2.4078,78.52,-0.2223,0.0798,0.302,1071.2327,0.172869,-403.108951,-403.101343,-403.100399,-403.140904,30.684,-1901.4175309361,-1914.418889907,-1925.68079393,-1765.2198400311
gdb_14659,C(C#CC#CC#N)O,25.38693,0.54691,0.53717,6.6773,88.06,-0.2676,-0.0812,0.1864,1871.707,0.071054,-360.21621,-360.207978,-360.207034,-360.249553,27.171,-1246.433049371,-1251.045240521,-1256.970808008,-1173.7185614691
gdb_125457,CC1=NC(O)=NOC1=N,3.05831,1.49799,1.01168,0.3729,69.38,-0.2451,-0.0855,0.1595,1093.7777,0.100403,-469.994593,-469.986743,-469.985799,-470.027234,29.095,-1396.457901091,-1403.974203893,-1411.678131886,-1299.932584184
gdb_129102,N=C1CC2=C(N1)C=NO2,5.04787,1.28956,1.03559,2.9756,69.96,-0.2166,-0.0239,0.1926,1060.64,0.10349,-432.85568,-432.848971,-432.848027,-432.886822,26.088,-1445.964596137,-1454.197514217,-1461.90144221,-1348.754666911
gdb_79193,OC1C2C3CC(C23)C1O,2.61893,1.83293,1.50119,2.737,72.57,-0.2455,0.0657,0.3112,944.3774,0.16183,-423.000388,-422.993154,-422.99221,-423.031653,30.188,-1845.5642098641,-1857.911704457,-1868.580612475,-1715.6723569001
gdb_28697,C#CCc1cnc([nH]1)O,3.70438,1.04304,0.84736,1.7988,72.92,-0.2029,0.0371,0.24,1294.7867,0.112997,-416.816613,-416.808332,-416.807387,-416.850109,30.863,-1570.0538733781,-1578.1895275631,-1586.485824052,-1467.943726371
gdb_63825,CC1(O)CN2C3CC3C12,3.16178,1.48019,1.32427,2.2525,77.75,-0.2125,0.0667,0.2792,1043.3631,0.170719,-403.069912,-403.061861,-403.060917,-403.101791,32.822,-1876.920207085,-1889.643579569,-1900.905483592,-1740.676080514
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_19551,CCC12C3CC1CN23,4.01839,1.7458,1.61886,1.7062,74.61,-0.2301,0.0879,0.318,901.2177,0.166786,-327.867424,-327.860205,-327.85926,-327.898845,28.202,-1790.3810684041,-1802.7379756321,-1813.40688365,-1663.2326847881
gdb_16461,CC12CCC3C1OC23,3.17062,2.68272,1.77445,2.0098,70.66,-0.2274,0.08,0.3074,788.4781,0.155087,-347.755727,-347.749216,-347.748272,-347.785873,26.792,-1732.561134126,-1744.4737649821,-1754.550304504,-1611.350240668
gdb_58688,CC(C)C1(CC=O)CO1,3.10308,0.97557,0.86258,2.7954,78.84,-0.247,-0.0245,0.2225,1420.5903,0.179078,-424.219215,-424.209,-424.208056,-424.255025,36.956,-1982.5375018931,-1994.7914976451,-2006.646397673,-1842.1267155621
gdb_21285,Cc1[nH]nc(n1)OC,6.99861,1.33355,1.13603,3.1055,63.8,-0.227,0.0206,0.2477,1032.6683,0.119843,-396.010361,-396.002437,-396.001493,-396.043517,27.362,-1446.5337468,-1454.89216668,-1463.189718187,-1346.343777333
gdb_34198,C#CC12CC3CN(C1)C23,3.95914,1.4049,1.23621,1.4207,82.11,-0.2119,0.0333,0.2453,1036.4613,0.148748,-364.715263,-364.708056,-364.707112,-364.746568,29.573,-1791.3932404211,-1802.8697525221,-1812.945664535,-1668.4159091281
gdb_120760,CCCN1CC1C1CO1,3.26063,0.87153,0.76484,1.4631,83.51,-0.2243,0.0887,0.313,1587.7704,0.193097,-404.293679,-404.283934,-404.28299,-404.329122,35.451,-2016.993393574,-2030.4308713001,-2042.878767333,-1869.614747307
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_61599,CC(CC1CC1C)C#N,3.19199,0.81377,0.70429,4.261,87.02,-0.2791,0.04,0.3191,1651.1776,0.193192,-367.225824,-367.215537,-367.214593,-367.261717,37.421,-2111.089623142,-2124.1876184991,-2136.635514532,-1964.249379597
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_117770,CCCC(C)(OC)C#N,2.30464,1.00867,0.87348,3.4145,83.4,-0.2788,0.0243,0.3032,1490.6301,0.191063,-404.362156,-404.350976,-404.350032,-404.398528,39.693,-2059.9633273671,-2072.5003296781,-2084.948225711,-1913.1676369611
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_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_132183,c1c(c(=O)nc(o1)F)F,3.31439,1.39124,0.97992,4.4818,51.88,-0.2797,-0.0639,0.2157,1017.2884,0.053069,-557.843763,-557.837149,-557.836204,-557.875327,23.963,-1133.232935807,-1137.970628757,-1143.301945221,-1063.052329247
gdb_16055,CC1C2OCC12C=O,3.52557,1.68766,1.40913,2.7401,66.98,-0.2476,-0.0264,0.2213,915.219,0.12926,-383.708554,-383.700925,-383.699981,-383.740517,27.864,-1566.62641922,-1576.059762017,-1584.950309529,-1459.670647715
gdb_94420,OC1CCC11COC1=N,2.54919,1.37665,1.25945,2.6163,73.2,-0.2571,0.0247,0.2818,1093.3371,0.147721,-439.068105,-439.059615,-439.058671,-439.101443,31.642,-1739.4530654731,-1750.123228509,-1760.199140522,-1617.2394126331
gdb_9211,CNC(=O)CCC=O,7.53795,0.76494,0.72197,4.3921,68.31,-0.2502,-0.0201,0.2301,1521.2805,0.139902,-401.043881,-401.034308,-401.033364,-401.079984,31.598,-1628.100338405,-1637.201728941,-1646.685272458,-1516.748866355
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_101538,CCC(O)CC(=O)C#N,3.17664,0.87003,0.7617,4.6141,74.17,-0.285,-0.0857,0.1993,1515.5126,0.144735,-439.107285,-439.097017,-439.096072,-439.143617,35.596,-1764.0388680931,-1773.593320127,-1783.668604631,-1643.703977199
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_122674,CCOCC1CCCO1,3.14623,0.99303,0.81013,2.0125,82.69,-0.2385,0.0807,0.3192,1495.5495,0.206015,-425.42665,-425.41676,-425.415816,-425.462894,35.544,-2112.3622113941,-2126.5972530591,-2139.638145097,-1958.8528021971
gdb_63444,CC1(CC1(C#C)C#C)C,1.83837,1.76444,1.07486,1.1512,89.8,-0.2329,0.0295,0.2625,1190.1545,0.154697,-348.68177,-348.671645,-348.670701,-348.715875,38.57,-1918.980252828,-1929.5148739201,-1940.183781938,-1791.382572768
gdb_81311,OC1C2COC(=N)C1N2,2.3743,1.7279,1.63313,2.9168,69.02,-0.2448,0.0131,0.2578,933.5896,0.138833,-455.123069,-455.115766,-455.114822,-455.154706,28.932,-1625.3392988051,-1635.865134771,-1645.348050779,-1508.435627123
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_13704,CCC#CC1OC1C,5.3864,0.84273,0.77105,2.0379,78.96,-0.2431,0.0309,0.274,1519.173,0.151512,-347.765723,-347.756424,-347.75548,-347.800943,32.347,-1738.83371409,-1748.996849854,-1759.073389376,-1620.8068012981
gdb_6700,CN(C)CC#CC=O,7.28433,0.72987,0.68448,3.8713,77.48,-0.2303,-0.0602,0.1701,1607.0917,0.139215,-363.820561,-363.811058,-363.810114,-363.85588,31.972,-1624.640881288,-1633.786824963,-1643.27036848,-1513.053465854
gdb_70518,CC12OC1CC=CC=C2,2.63604,1.62862,1.22231,1.7666,82.92,-0.2294,-0.0299,0.1995,1074.998,0.159957,-385.888606,-385.88064,-385.879695,-385.920673,31.622,-1912.095851589,-1923.9846371031,-1934.652917612,-1782.963284515
gdb_32299,CNc1c(=O)[nH]ccn1,2.74069,1.56467,1.00225,1.1999,78.73,-0.1936,-0.0249,0.1687,1136.045,0.126694,-434.138178,-434.129909,-434.128965,-434.17184,30.087,-1622.892013705,-1631.923123233,-1640.813043236,-1513.892445387
gdb_102710,CN=C(CO)OC1CC1,2.20902,1.1494,0.81957,1.1848,78.91,-0.2428,0.0241,0.2669,1452.8676,0.168454,-440.258918,-440.248634,-440.24769,-440.295645,36.153,-1858.847320376,-1870.168837754,-1881.430741777,-1725.389333765
gdb_53043,CC#CC12OCC1C2C,3.38842,0.933,0.83613,1.7083,88.44,-0.218,0.0253,0.2433,1478.6314,0.157286,-385.827515,-385.81797,-385.817026,-385.863186,34.213,-1873.7606992701,-1884.6586480731,-1895.327556091,-1746.889674632
gdb_12563,CC1CCCOCO1,3.37028,1.75155,1.27481,2.1355,71.22,-0.2519,0.082,0.3339,1003.858,0.178388,-386.146277,-386.13829,-386.137346,-386.178555,30.329,-1840.6163013991,-1853.37920695,-1864.641738482,-1707.1162716851
gdb_109777,CC1C(CO)C1C1CO1,1.90906,1.522,1.02431,3.4783,78.98,-0.2447,0.064,0.3087,1251.159,0.182053,-424.183353,-424.173933,-424.172989,-424.218111,35.112,-1960.0337741351,-1972.786639542,-1984.64153957,-1818.9628483361
gdb_45386,N=C1OC2COC12C#C,2.32508,1.81849,1.27429,3.0074,70.13,-0.2662,-0.0195,0.2467,986.0197,0.099667,-436.609212,-436.601639,-436.600695,-436.641355,28.557,-1452.178817764,-1459.870195577,-1467.57412357,-1355.957215213
gdb_16362,CN1CC(=O)C12CC2,2.71576,2.28709,1.4359,2.6695,70.24,-0.2189,-0.0216,0.1973,896.771,0.140897,-363.837011,-363.829212,-363.828268,-363.869024,29.22,-1634.963404338,-1645.178623349,-1654.662166866,-1521.30144415
gdb_127600,Cn1c(=O)cc(cn1)N,3.33121,1.38556,0.98514,4.422,77.83,-0.2196,-0.0395,0.1801,1149.8447,0.125788,-434.112865,-434.104649,-434.103704,-434.145532,30.962,-1607.007878388,-1616.072245893,-1624.961538387,-1497.383938615
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_21118,CN=c1cconc1,5.16761,1.5756,1.21668,0.4121,71.17,-0.2323,-0.0584,0.1738,941.0939,0.10739,-378.688103,-378.681027,-378.680083,-378.719829,25.565,-1393.260742736,-1401.263365013,-1408.967920515,-1299.167023204
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_31466,COc1cc(co1)C#C,6.97865,0.87854,0.78419,1.7544,78.89,-0.2014,-0.0019,0.1996,1392.8456,0.111053,-420.611865,-420.603274,-420.602329,-420.646011,31.034,-1602.4477704851,-1610.389524389,-1618.685820878,-1501.105694494
gdb_48772,O=CC12CC1CC1CN21,3.34801,1.415,1.24183,3.4428,75.79,-0.2408,-0.0216,0.2191,1045.1073,0.148474,-401.922624,-401.915184,-401.91424,-401.954393,29.483,-1784.8382814071,-1796.1679564021,-1806.243868415,-1661.8960906181
gdb_15466,N=C1OCOC1C#N,3.08715,2.12431,1.49196,3.7749,55.51,-0.2952,-0.0169,0.2783,808.6044,0.084935,-414.668519,-414.661758,-414.660814,-414.700014,23.705,-1244.638373631,-1251.060928246,-1257.579491738,-1163.51463762
gdb_90027,CC1CC2(CCC2C)O1,2.81047,1.23553,1.02589,1.3827,85.98,-0.234,0.0812,0.3152,1296.2933,0.204979,-388.281797,-388.272433,-388.271489,-388.316044,36.053,-2158.14150298,-2172.7072418881,-2185.748133926,-2003.634981982
gdb_117934,CCCC(C)C(=O)CC,3.26757,0.68665,0.64835,2.415,90.16,-0.2359,-0.0057,0.2302,1927.7972,0.225743,-389.529915,-389.518003,-389.517059,-389.569422,41.684,-2313.4951611281,-2328.2391125921,-2342.46599664,-2148.918375698
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_18157,CC1C2C(CO)CN12,3.63378,1.456,1.29137,2.7684,71.07,-0.2238,0.0688,0.2927,1019.4667,0.165715,-365.003599,-364.995354,-364.99441,-365.036333,30.777,-1739.1562537161,-1750.8687092011,-1761.538244728,-1612.5757657451
gdb_126319,CCc1cn(nn1)C=O,5.0343,0.91815,0.78404,5.4308,74.72,-0.2691,-0.0671,0.202,1409.4024,0.123984,-434.083582,-434.07518,-434.074236,-434.117524,29.663,-1588.632532341,-1597.580183172,-1606.470103175,-1479.808666543
gdb_31651,Cc1cc(cn1C)OC,3.50863,1.07877,0.8383,2.5101,84.75,-0.1798,0.0503,0.2301,1405.6366,0.169957,-403.175956,-403.166071,-403.165127,-403.210965,35.424,-1943.463771481,-1955.036292459,-1966.298196482,-1809.1837480801
gdb_71515,OC12CN3C1CC(=O)C23,2.94258,1.58908,1.44635,3.196,69.24,-0.2421,-0.0246,0.2175,946.2136,0.125085,-437.839283,-437.832288,-437.831344,-437.870528,28.03,-1596.2078209891,-1606.0390044921,-1614.928924495,-1486.051753584
gdb_296,CC1(COC1)C,5.16119,3.14248,2.83176,1.888,56.09,-0.2425,0.0728,0.3154,569.1031,0.142192,-271.618179,-271.611373,-271.610429,-271.649191,24.362,-1453.94462809,-1463.893783285,-1472.785585815,-1351.531394236
gdb_36655,N#CCCC1C2CCN12,4.32446,0.80396,0.77806,3.5965,79.48,-0.2412,0.0334,0.2747,1491.9699,0.160458,-382.037425,-382.02896,-382.028015,-382.071443,31.415,-1844.606003621,-1856.181034635,-1866.849315144,-1716.33751644
gdb_110987,CC12CC(C=C1)C2CO,2.48178,1.4052,1.19802,1.5525,82.45,-0.2242,0.008,0.2323,1154.0588,0.182734,-387.053998,-387.045345,-387.044401,-387.087041,34.192,-2015.538200203,-2028.7729925221,-2040.62789255,-1873.6471201411
gdb_45406,O=C1OC2COC12C#C,2.33739,1.81348,1.27648,4.0447,65.19,-0.2667,-0.0335,0.2333,969.015,0.087745,-456.512529,-456.505108,-456.504164,-456.544612,27.5,-1403.780303612,-1410.6785100491,-1417.789442037,-1314.258614654
gdb_31610,Cc1cn(c(n1)CO)C,3.04976,1.18437,0.90807,2.4448,80.22,-0.2108,0.0201,0.231,1313.9883,0.159648,-419.250684,-419.241164,-419.24022,-419.28522,34.129,-1841.752092689,-1852.6644741991,-1863.333382217,-1713.552631498
gdb_14521,OCC1(O)C2CC1O2,3.94456,1.77253,1.49656,1.3809,60.19,-0.2535,0.0672,0.3206,857.7039,0.130192,-420.794597,-420.787547,-420.786603,-420.825748,27.813,-1483.9433233441,-1493.739366343,-1502.629913855,-1376.221990859
gdb_109261,CCC1=CCC2COC12,2.87925,1.30403,1.03645,1.6228,84.23,-0.2345,0.0188,0.2533,1243.2597,0.183867,-387.091477,-387.082986,-387.082042,-387.125039,32.19,-2039.0566100141,-2052.3930587911,-2064.247958819,-1897.4912071231
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_91687,CC1CC2CC1N2C=O,2.29663,1.67318,1.30457,3.972,79.66,-0.2363,0.0217,0.258,1067.4207,0.172645,-403.156831,-403.148842,-403.147898,-403.18934,31.192,-1931.4626618561,-1944.2249398981,-1955.486843921,-1795.6138659551
gdb_109437,CNC1C(=O)OC1(C)C,2.09113,1.41363,1.05908,3.4597,75.58,-0.2271,0.0084,0.2355,1244.9217,0.169068,-440.31222,-440.30225,-440.301306,-440.347178,36.121,-1892.2948050941,-1903.813360298,-1915.075264321,-1757.726755062
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_46126,O=C1NC(CC#N)CO1,3.23984,1.12276,0.91302,4.932,65.45,-0.2788,0.0104,0.2892,1216.4922,0.114333,-454.009593,-454.001649,-454.000704,-454.043019,28.501,-1554.474707435,-1562.821204644,-1571.117501133,-1452.064611126
gdb_109061,CCC1=CC2CC3C2C13,3.80156,1.20756,1.10053,0.3254,87.76,-0.2106,0.0244,0.235,1209.3877,0.184356,-349.934356,-349.926546,-349.925602,-349.966789,31.514,-2077.137621188,-2090.902031103,-2102.756931131,-1935.1197843081
gdb_1034,c1c(nco1)C=O,8.6338,2.03384,1.64608,4.2594,50.43,-0.2599,-0.0583,0.2016,670.2078,0.067869,-359.346839,-359.341418,-359.340474,-359.376316,18.797,-1095.576120717,-1101.062431904,-1106.395630895,-1029.306777754
gdb_80555,CC1C2OC(C)C=CC12,2.74485,1.39602,1.23438,1.0313,84.56,-0.2288,0.0131,0.2419,1146.6356,0.182628,-387.086248,-387.077524,-387.07658,-387.119422,33.842,-2035.7753654531,-2048.965604633,-2060.820504661,-1893.96648907
gdb_25302,c1cocc1C(=O)C=O,3.2492,1.31335,0.9353,1.6865,67.18,-0.2526,-0.0988,0.1538,1136.6693,0.089,-456.608265,-456.600785,-456.599841,-456.640999,26.596,-1463.8555052361,-1470.716688642,-1477.8276206301,-1374.742324637
gdb_47455,N=C1OCCC1CC#N,3.38357,1.1186,0.89798,6.2775,73.6,-0.2711,0.0125,0.2836,1258.9265,0.137635,-418.045229,-418.036955,-418.036011,-418.078867,30.122,-1713.169851008,-1723.087003244,-1732.569919252,-1597.777848507
gdb_40180,C1C2CCC3(CC3)CN12,2.89175,1.47908,1.2567,1.3695,84.96,-0.2159,0.0844,0.3003,1105.172,0.196954,-367.182846,-367.174981,-367.174037,-367.21487,32.302,-2084.12054134,-2098.7383634951,-2111.186259528,-1934.8524654741
gdb_72505,CC12COC(C=C1)C2=O,2.30979,1.91051,1.69157,2.5708,72.38,-0.229,-0.0145,0.2145,916.4157,0.136328,-421.837559,-421.830001,-421.829057,-421.869247,29.537,-1743.7301668171,-1754.097243006,-1763.580159014,-1627.474711932
gdb_91618,OC1CN2CC1C(=O)C2,2.231,2.02937,1.4703,3.5156,70.23,-0.2136,-0.0121,0.2015,946.6633,0.149893,-439.091166,-439.083831,-439.082887,-439.122844,29.406,-1753.924050522,-1765.318986453,-1775.394898466,-1630.668732742
gdb_12378,CC1CCCOC1=N,2.90488,2.10623,1.30667,2.9933,72.72,-0.2544,0.022,0.2764,961.7727,0.167362,-365.092021,-365.084254,-365.08331,-365.124098,29.629,-1794.641854514,-1806.6542593011,-1817.323794828,-1667.6490931301
gdb_86439,OC1CC(O)C=CC=C1,2.2069,1.49096,0.93464,2.5516,80.38,-0.2226,-0.0341,0.1885,1235.773,0.159555,-423.02343,-423.014608,-423.013663,-423.057574,33.656,-1860.0232722421,-1871.3742825431,-1882.042563052,-1731.938017689
gdb_82956,CC1C2CC3OC3CC12,2.42162,1.58348,1.51564,1.838,80.8,-0.2544,0.0739,0.3283,1037.5414,0.18495,-387.074747,-387.066831,-387.065886,-387.10685,31.717,-2028.5583844441,-2042.2556508961,-2054.109923415,-1886.0774459221
gdb_89221,CC1CC2(C)C3CC1C23,2.86159,1.53376,1.21798,0.2351,88.49,-0.2443,0.0896,0.3339,1140.5737,0.20755,-351.149787,-351.141584,-351.14064,-351.18177,33.924,-2211.979892653,-2227.2747970191,-2240.315689057,-2056.308714951
gdb_54764,CC12CC(O1)C2C(N)=O,2.81742,1.31749,1.24374,2.8882,72.95,-0.2359,0.0235,0.2593,1098.2388,0.146996,-439.060873,-439.052396,-439.051452,-439.094231,32.545,-1734.9149203851,-1745.593241038,-1755.669153051,-1612.713817725
gdb_57704,CC(O)(CCC#N)C=O,2.7736,0.86906,0.76985,4.208,73.21,-0.2644,-0.0469,0.2175,1490.0114,0.144065,-439.110637,-439.100365,-439.09942,-439.146798,36.017,-1766.1422782611,-1775.694220259,-1785.769504763,-1645.7000833281
gdb_88841,OC1CC1C1CCC1O,2.78278,1.14534,0.92876,2.0578,78.72,-0.2454,0.0722,0.3176,1314.7412,0.182036,-424.189221,-424.179929,-424.178985,-424.223607,35.42,-1963.715996947,-1976.5491835061,-1988.404083534,-1822.4116378001
gdb_47909,N=C1CCOCCCO1,2.21764,1.64679,1.15158,2.2866,76.76,-0.247,0.0253,0.2723,1121.9556,0.173205,-440.290242,-440.281992,-440.281048,-440.323239,31.848,-1878.503412292,-1891.101282976,-1902.363186999,-1742.704817111
gdb_123487,c1nc(on1)CN2CC2,5.07421,0.97289,0.90725,2.6905,70.63,-0.2517,-0.0278,0.2239,1278.6201,0.125516,-434.029348,-434.021689,-434.020745,-434.063356,27.325,-1554.6002092351,-1564.014099253,-1572.904019256,-1445.817759031
gdb_58622,CC(C)C1(CC1)C(C)C,2.16531,1.16687,1.09064,0.2326,94.92,-0.2597,0.0784,0.3381,1392.7985,0.25049,-353.554388,-353.543396,-353.542452,-353.589461,42.85,-2465.1854217341,-2482.2844144751,-2497.697290533,-2284.711323298
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_112173,CC1(O)C(CO)NC1=O,2.49821,1.21374,1.00716,3.3862,69.07,-0.2411,0.0263,0.2675,1228.9415,0.145287,-476.234485,-476.224559,-476.223615,-476.269223,35.738,-1707.1821601301,-1716.950592733,-1727.026504746,-1585.5909962181
gdb_94185,NC1(CCC1[NH3+])C([O-])=O,2.38891,1.33623,1.22255,5.2692,71.02,-0.2369,0.0232,0.2601,1131.7509,0.160735,-456.365566,-456.356629,-456.355685,-456.399227,34.074,-1777.1657288641,-1788.4433206121,-1799.11222863,-1648.161173626
gdb_36517,C#CCC1CCCCO1,3.72429,0.97135,0.8207,1.8455,84.77,-0.2462,0.0583,0.3045,1433.3578,0.182946,-387.073247,-387.064354,-387.06341,-387.106966,34.346,-2027.617120944,-2040.7013111031,-2052.556211131,-1886.1502369661
gdb_69208,CC12CC1C(=O)CC2=O,2.58331,1.57568,1.16271,2.8033,73.55,-0.2419,-0.0278,0.2141,1069.2994,0.135188,-421.873744,-421.865624,-421.86468,-421.906379,30.96,-1766.4365799821,-1776.4509961131,-1785.9339121211,-1650.7753761201
gdb_51252,O=CCC1=CC2CC1C2,3.86165,1.0273,0.96788,2.5608,82.39,-0.2252,-0.0291,0.1961,1273.7212,0.159794,-385.868041,-385.860112,-385.859168,-385.901781,30.177,-1899.1911290041,-1911.1031323511,-1921.772040369,-1771.1083844871
gdb_73659,OC12CCCC1OC2=O,2.43194,1.67951,1.41546,3.1998,67.16,-0.2659,-0.004,0.2619,984.8176,0.136944,-459.005709,-458.997995,-458.997051,-459.0378,29.719,-1712.5699524041,-1722.8385096801,-1732.3214256881,-1596.311359974
gdb_102730,COC(CC1CC1)C#N,2.83158,0.96924,0.76322,3.4485,80.38,-0.2813,0.0198,0.3011,1506.049,0.169414,-403.136183,-403.126231,-403.125286,-403.172036,35.236,-1918.5058560241,-1930.0363338991,-1941.297610413,-1784.755450219
gdb_102436,CCC(CC)C(=O)C#N,1.71623,1.30202,0.86518,3.7601,80.89,-0.2898,-0.0836,0.2062,1419.7967,0.168328,-403.181595,-403.170924,-403.16998,-403.218246,37.03,-1947.0022947321,-1958.0815936361,-1969.343497659,-1813.7526411091
gdb_99878,COC(C)(C#N)C(C)C,1.96888,1.31494,1.23651,3.1172,82.38,-0.2776,0.0226,0.3002,1243.5799,0.1906,-404.362791,-404.351605,-404.350661,-404.398662,40.332,-2060.3617955821,-2072.895032839,-2085.342928872,-1913.251723167
gdb_33604,C#CC12C3C1C1CC3N21,5.08496,1.31843,1.31104,2.091,80.62,-0.2299,0.0208,0.2508,993.7616,0.125243,-363.487917,-363.481339,-363.480395,-363.518651,27.226,-1649.074199221,-1659.1683089951,-1668.058228998,-1539.109522061
gdb_43747,O=C1CC2(CC#C)NC12,4.66199,0.94728,0.88622,3.6236,75.53,-0.2409,-0.02,0.2209,1290.1423,0.122374,-400.681083,-400.67272,-400.671776,-400.714601,31.365,-1633.6117499521,-1642.5851286521,-1651.475048655,-1525.1380341761
gdb_109094,C1C=CC=C(C=C1)CO,3.30461,1.16906,0.91637,1.4986,87.96,-0.2079,-0.0223,0.1856,1282.6647,0.160249,-385.902804,-385.894295,-385.893351,-385.936031,32.454,-1921.0052243711,-1932.5532724981,-1943.222180516,-1792.600567737
gdb_104015,CCC1(O)CC2CC1O2,3.05546,1.34486,1.22826,1.7083,77.23,-0.2426,0.0639,0.3065,1128.4845,0.182743,-424.208365,-424.199857,-424.198913,-424.241002,33.907,-1975.7290292431,-1989.054182858,-2000.909082886,-1833.327156855
gdb_14385,CC1(O)C2C3C1CN23,3.78927,2.18832,1.90271,3.0832,66.71,-0.2343,0.0673,0.3016,769.0373,0.142393,-363.793578,-363.78672,-363.785776,-363.823939,27.805,-1607.7088059411,-1618.514510921,-1627.998054438,-1493.010200885
gdb_127247,Cn1cc(nn1)CCO,5.5946,0.74734,0.70239,3.5685,75.85,-0.2442,0.0011,0.2453,1608.7707,0.148027,-435.264595,-435.255316,-435.254372,-435.300092,32.208,-1701.877199044,-1712.05162997,-1722.127541983,-1580.658147969
gdb_11935,OC12CC1(NC2)C#C,3.30217,1.83511,1.50196,1.345,70.11,-0.2091,0.0269,0.2361,872.6828,0.117393,-362.572089,-362.564316,-362.563372,-362.603903,29.466,-1469.065084954,-1477.5195137111,-1485.817065218,-1368.649212247
gdb_18792,CC1C2OC3CN1C23,3.48287,2.43653,2.16109,0.4991,66.69,-0.2103,0.0692,0.2794,729.5967,0.143782,-363.788425,-363.782182,-363.781237,-363.818438,25.28,-1604.4752520641,-1615.666875079,-1625.149791087,-1489.558273876
gdb_125048,Cc1c(noc1N)C#C,3.32002,1.29673,0.93875,4.0569,77.93,-0.2162,-0.0205,0.1957,1182.8374,0.111247,-416.777893,-416.769004,-416.76806,-416.811704,32.319,-1545.756724898,-1553.510853611,-1561.807777609,-1443.8442432261
gdb_33329,C#CC#CC1OC1C#C,3.1342,0.87255,0.71167,1.6874,87.49,-0.2479,-0.0367,0.2112,1495.9488,0.085303,-382.167868,-382.15905,-382.158106,-382.202002,31.874,-1460.854129689,-1466.876961071,-1473.987893059,-1373.1315090341
gdb_58253,CC(O)C(C)N1CC1C,2.5203,1.13715,0.95756,2.8631,86.11,-0.2359,0.0794,0.3154,1381.773,0.21537,-405.525707,-405.515094,-405.51415,-405.560841,40.136,-2162.2504319121,-2176.920337314,-2190.554225357,-2001.306923592
gdb_90336,CC1CC2=CCCC12O,2.30158,1.54323,1.45773,1.1549,84.42,-0.2317,0.0132,0.2449,1076.3501,0.182744,-387.077913,-387.069316,-387.068372,-387.11055,34.239,-2030.5450779381,-2043.8150107611,-2055.669910789,-1888.3992292221
gdb_53175,CC#CC1C2CC2C1O,2.92401,1.08457,0.95198,1.7394,83.82,-0.2444,0.0435,0.2878,1329.2914,0.157986,-385.835936,-385.826457,-385.825513,-385.871461,34.164,-1879.0449525591,-1889.9843169561,-1900.653224974,-1752.0823116071
gdb_43397,C1CC12C(=O)C=CCO2,2.52878,1.86504,1.21412,3.1515,75.85,-0.235,-0.055,0.18,1018.013,0.136364,-421.83699,-421.82942,-421.828476,-421.869007,29.539,-1743.3731141961,-1753.732660277,-1763.215576285,-1627.3241097721
gdb_23059,ON=C1CNC11CC1O,2.33298,1.46162,1.04133,1.1972,73.7,-0.22,-0.0087,0.2113,1154.8347,0.134484,-455.047355,-455.0386,-455.037656,-455.080703,33.04,-1577.828082379,-1587.442775277,-1596.925691285,-1461.998078596
gdb_4869,c1c(oc(n1)CO)N,5.01092,1.37361,1.16375,2.7626,61.94,-0.2043,0.0085,0.2128,997.3175,0.108167,-415.880357,-415.872709,-415.871765,-415.912896,27.38,-1377.226005259,-1384.869064879,-1392.573620381,-1283.386426872
gdb_106631,OCC12CC(CC1)C2O,2.56645,1.37775,1.21732,0.7982,77.58,-0.2511,0.0684,0.3196,1133.2097,0.183693,-424.212299,-424.203625,-424.202681,-424.245336,34.055,-1978.197649649,-1991.41863677,-2003.273536798,-1836.046780861
gdb_62250,OC(CNCC=O)C#N,5.95774,0.56793,0.53439,3.0252,71.41,-0.2719,-0.0467,0.2251,1924.7971,0.133926,-455.139018,-455.129111,-455.128167,-455.175493,33.695,-1635.3474398461,-1644.2392423761,-1653.7221583841,-1521.479656706
gdb_74709,CC1=CC2CC(C2)OC1,2.8864,1.50714,1.20084,1.1516,84.42,-0.228,0.0191,0.247,1119.5558,0.184126,-387.078593,-387.07059,-387.069646,-387.110703,32.221,-2030.9717840581,-2044.6144572271,-2056.469357255,-1888.4952380991
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_72906,CC12COC1C1CC1C2,2.63989,1.75194,1.38168,1.8697,80.24,-0.2422,0.0746,0.3168,1027.4116,0.184318,-387.074568,-387.066824,-387.06588,-387.106539,31.473,-2028.446060333,-2042.251258333,-2054.106158361,-1885.882290623
gdb_111652,CCC1C2COC(=N)N12,2.34771,1.64191,1.26738,3.9816,76.15,-0.2481,0.0297,0.2778,1078.7829,0.160706,-419.202557,-419.194313,-419.193369,-419.235555,31.181,-1811.5519670461,-1823.2650500401,-1833.9339580581,-1682.387397013
gdb_56146,CC(C)(C)CNC(=O)N,3.07203,0.88033,0.82324,3.4517,82.92,-0.2434,0.0546,0.2979,1537.7503,0.204114,-421.663739,-421.652571,-421.651627,-421.70029,41.446,-2100.2625828561,-2113.6950405101,-2126.7359325481,-1946.5856287561
gdb_79348,CC1C2C3CC1COC23,2.70967,1.72174,1.55644,1.4605,80.11,-0.2177,0.0807,0.2984,986.2785,0.186057,-387.098129,-387.090825,-387.089881,-387.129557,30.149,-2043.230799882,-2057.3121018421,-2069.16700187,-1900.3262927851
gdb_90029,CC1CC2(CCC2O)O1,2.79788,1.34184,1.09006,1.3947,78.84,-0.2349,0.0659,0.3007,1199.3456,0.181611,-424.207642,-424.198558,-424.197614,-424.241531,34.807,-1975.2753402361,-1988.2390486671,-2000.093948695,-1833.6591091161
gdb_129253,N=C1OCC2=C1ON=N2,3.48641,1.68335,1.14344,3.6274,64.64,-0.2747,-0.0814,0.1933,949.6326,0.078874,-468.773686,-468.76723,-468.766286,-468.804646,24.184,-1258.179390342,-1264.793335202,-1271.311271185,-1173.970192578
gdb_85133,CC1NC(=O)C11CCO1,2.11423,1.75431,1.16989,3.9689,72.65,-0.23,0.0163,0.2463,1098.163,0.147234,-439.089118,-439.080435,-439.07949,-439.122836,31.793,-1752.63891209,-1763.187965889,-1773.263250393,-1630.66371267
gdb_113894,CCC1NC1CC(C)=O,4.02145,0.70636,0.64734,2.0714,83.88,-0.2375,-0.0083,0.2292,1814.473,0.191727,-404.352356,-404.341648,-404.340704,-404.389924,37.699,-2053.813739167,-2066.6469257261,-2079.094821759,-1907.768549525
gdb_115068,COC1CC=CC2OC12,3.22121,1.30562,1.03002,2.6215,76.64,-0.2414,-0.0024,0.239,1186.7676,0.159546,-423.00524,-422.996982,-422.996038,-423.03831,31.302,-1848.6088835321,-1860.3138089091,-1870.982716927,-1719.8496843131
gdb_92254,OC1CC2CC3OCC123,2.63161,1.6687,1.30779,3.0163,74.87,-0.2362,0.0649,0.3012,1024.5622,0.159922,-422.966521,-422.958823,-422.957879,-422.998631,30.467,-1824.3123625611,-1836.3686929781,-1847.037600996,-1694.950754702
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_29038,CC1=NC=CN=CC1=N,2.59127,1.72943,1.15219,0.6717,85.23,-0.2339,-0.0689,0.1649,1053.61,0.125158,-396.939205,-396.931298,-396.930354,-396.971853,29.463,-1634.710518211,-1643.9694135061,-1652.859333509,-1525.330679439
gdb_107608,OCC12NC1COC2=N,2.75475,1.61248,1.15761,3.9284,69.79,-0.2542,0.0094,0.2636,1049.8617,0.138004,-455.131419,-455.123698,-455.122754,-455.163663,29.7,-1630.578998955,-1640.842536159,-1650.325452167,-1514.056225236
gdb_25032,c1c([nH]c(=O)[nH]1)N2CC2,4.992,1.03761,0.89845,4.5849,72.64,-0.1819,0.0482,0.2301,1249.8088,0.125846,-434.088554,-434.08053,-434.079586,-434.121424,30.036,-1591.752507089,-1600.9373563221,-1609.827276325,-1482.255951643
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_72423,CC12COC(C1)C(=N)O2,2.74039,1.73626,1.39881,3.755,72.83,-0.2516,0.0212,0.2728,981.4929,0.149264,-439.107316,-439.09992,-439.098976,-439.138785,29.718,-1764.0583208721,-1775.414978754,-1785.490890767,-1640.671853711
gdb_17630,CC(O)C(O)C1CN1,3.30132,1.43618,1.08657,1.5043,67.48,-0.2463,0.0608,0.307,1109.1619,0.163596,-402.162369,-402.152888,-402.151944,-402.197018,34.077,-1702.1100048831,-1713.046231735,-1723.715767262,-1576.475172975
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_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_11803,CC1C(=O)OC11CC1,3.47117,1.83595,1.38102,4.0475,65.02,-0.2706,0.0107,0.2813,910.7197,0.12965,-383.755219,-383.747683,-383.746738,-383.786993,28.116,-1595.9091267051,-1605.400827839,-1614.290747842,-1488.834755999
gdb_104806,CCC1(CO)CC=CC1,2.19277,1.3651,1.08201,1.5458,85.52,-0.2353,0.0295,0.2648,1256.6202,0.205749,-388.302832,-388.293177,-388.292233,-388.337068,37.03,-2171.3411547951,-2185.7242885841,-2198.765180622,-2016.827731198
gdb_92926,CC1CC(C=O)N=CO1,2.92131,1.21587,0.90984,2.6503,73.6,-0.2455,-0.0261,0.2194,1262.3007,0.147274,-439.115379,-439.106808,-439.105864,-439.149134,31.355,-1769.1179259391,-1779.7372607461,-1789.813172759,-1647.1659443521
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_1015,c1cnc([nH]1)C#N,9.3393,2.06141,1.68868,5.4748,56.52,-0.2529,-0.0417,0.2111,661.5936,0.06991,-318.406529,-318.401195,-318.400251,-318.435662,19.197,-1108.832875851,-1114.373780321,-1119.706979312,-1042.243503298
gdb_35933,C#CC1COCC=CC1,2.29242,1.49358,1.25789,1.6109,81.98,-0.2423,0.0108,0.2531,1108.588,0.159391,-385.850135,-385.841528,-385.840583,-385.883956,32.651,-1887.9549528501,-1899.441505095,-1910.109785604,-1759.9230365621
gdb_150,CCC1CO1,13.16352,3.25269,2.93666,1.7468,45.95,-0.2623,0.0976,0.3599,471.3094,0.113861,-232.328175,-232.322501,-232.321557,-232.356864,19.579,-1176.155178916,-1184.148388558,-1191.261830582,-1094.782321832
gdb_30926,Cn1ccc(c1OC)O,1.98574,1.88604,1.03097,3.0249,75.93,-0.1791,0.0476,0.2266,1157.5273,0.146482,-439.095453,-439.085807,-439.084863,-439.130274,34.238,-1756.6141816051,-1766.558944237,-1776.63485625,-1635.331124612
gdb_11016,CC12COC(=O)C1O2,4.4668,1.78925,1.50315,4.718,57.43,-0.2621,-0.0127,0.2494,833.3936,0.106949,-419.700013,-419.693168,-419.692224,-419.730971,25.423,-1424.9336320021,-1433.081208858,-1440.78576436,-1330.462152052
gdb_104431,COC1(C)CCCC=C1,2.90516,1.19956,1.07726,0.9705,88.09,-0.2391,0.0234,0.2625,1273.7865,0.205729,-388.301725,-388.292235,-388.291291,-388.335796,36.588,-2170.646502332,-2185.1331751061,-2198.174067144,-2016.02953975
gdb_49985,O=CC1CC11CC(=O)O1,3.94758,0.94911,0.87603,3.4513,68.25,-0.2643,-0.0389,0.2254,1289.497,0.110687,-457.779321,-457.771364,-457.77042,-457.812466,29.137,-1570.8520648261,-1579.1910319271,-1587.4879559251,-1468.6258286541
gdb_99423,COC(C#C)(C#N)C#N,1.76748,1.52703,1.33483,2.8937,69.32,-0.3166,-0.0518,0.2648,1072.1786,0.085405,-415.55129,-415.541839,-415.540894,-415.585597,32.547,-1403.9039228851,-1409.5282860521,-1416.638590531,-1315.6736474491
gdb_102771,COC(CC=O)C#CC,2.34455,0.8165,0.62561,3.8282,82.54,-0.2428,-0.0217,0.2211,1773.5072,0.154555,-422.998636,-422.987416,-422.986472,-423.037455,36.907,-1844.464814096,-1854.311057815,-1864.979965833,-1719.3131641181
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_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_13632,COC(C)C1CC1C,2.80813,1.56451,1.18067,1.1503,79.01,-0.2449,0.0805,0.3255,1133.5263,0.198378,-350.187024,-350.177226,-350.176282,-350.221669,35.574,-2002.518643471,-2015.92286322,-2028.371386762,-1857.38898946
gdb_87562,CC1CC11C2CC2C1O,2.39707,1.47125,1.23776,1.5918,82.37,-0.2431,0.0695,0.3126,1138.6327,0.181954,-387.047316,-387.038422,-387.037478,-387.08052,34.682,-2011.3451850651,-2024.4287477151,-2036.283647743,-1869.5551339521
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_27265,c1c2c(c([nH]1)N)OCC2,3.12536,1.56071,1.0639,0.7137,75.69,-0.1801,0.0489,0.229,1095.7219,0.139121,-418.02723,-418.019334,-418.01839,-418.059578,30.118,-1701.875316517,-1712.029667155,-1721.512583163,-1585.673827406
gdb_24291,C1C2OC3=CNC=C3C12,4.08759,1.57804,1.23909,1.9145,74.88,-0.1883,0.0436,0.2319,973.9429,0.127583,-400.754818,-400.748291,-400.747347,-400.785383,27.116,-1679.8811260671,-1690.006611291,-1698.896531294,-1569.554376214
gdb_56923,CC(C#C)C1NC1C#C,2.18944,1.24498,0.94927,1.4185,84.03,-0.2493,0.033,0.2823,1296.6383,0.14481,-364.71671,-364.707043,-364.706099,-364.751432,35.951,-1792.301245944,-1802.2340859051,-1812.309997918,-1671.4681129041
gdb_22040,CC(C)(C)C(=NO)C#C,1.90799,1.55334,1.05967,0.4932,85.78,-0.2373,-0.0309,0.2063,1224.4887,0.166665,-403.078304,-403.067807,-403.066863,-403.112862,39.811,-1882.186262613,-1893.3747480831,-1904.636652106,-1747.6232326531
gdb_100096,CC(C)CC(C)(O)CO,3.0325,0.85436,0.80426,2.3616,85.4,-0.2549,0.0604,0.3153,1598.5647,0.225689,-426.635157,-426.623538,-426.622593,-426.671461,43.476,-2242.8596105431,-2257.7867946351,-2272.013051174,-2076.0168901141
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_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_69086,CC12CC1(COC2)C#N,2.51208,1.5892,1.19698,3.3407,76.68,-0.273,0.0232,0.2961,1069.5004,0.148524,-401.964261,-401.95606,-401.955116,-401.996752,31.303,-1810.9658736401,-1821.818014286,-1831.893926299,-1688.4767443491
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_6271,CC(C)OC(=O)C=O,3.51058,1.28576,1.08357,2.0644,62.89,-0.2631,-0.0824,0.1807,1121.5814,0.127115,-420.918571,-420.909512,-420.908568,-420.95296,30.952,-1561.7381241101,-1570.273501528,-1579.16404904,-1456.048665767
gdb_120352,OCCC1C=CC2OC12,4.00127,0.91777,0.82221,2.9244,76.14,-0.2462,-0.0021,0.2442,1407.1734,0.159253,-423.001192,-422.992633,-422.991689,-423.035067,31.923,-1846.0687271001,-1857.5847722681,-1868.253680286,-1717.8146726261
gdb_124872,CC1(CC1)n2nnnn2,3.68673,1.24626,1.23881,5.1231,69.51,-0.3051,-0.0435,0.2616,1066.8782,0.12429,-430.185743,-430.177929,-430.176985,-430.219422,28.432,-1491.864369451,-1501.180368065,-1510.0702880681,-1382.5152786201
gdb_73319,CC12COC34CC(C13)C24,3.00502,1.97322,1.42613,1.545,78.8,-0.2286,0.0768,0.3055,947.5941,0.160086,-385.796175,-385.789263,-385.788318,-385.826913,29.171,-1854.0945672101,-1866.64474721,-1877.313027719,-1724.128040675
gdb_17489,OC12CC3C(CC1)C23,3.3126,2.41516,1.89507,1.1482,69.83,-0.2421,0.0756,0.3177,774.4406,0.155684,-347.78575,-347.779167,-347.778222,-347.815902,27.368,-1751.400836833,-1763.268287041,-1773.344199054,-1630.193708429
gdb_64417,CC1(C)OCCN2CC12,2.40318,1.66348,1.32553,0.5201,81.47,-0.2185,0.0852,0.3037,1089.3376,0.194664,-404.326985,-404.318256,-404.317312,-404.359806,34.761,-2037.893208328,-2051.9682351981,-2064.416131231,-1888.869233463
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_1364,C#CCC(=O)C#C,8.90113,1.44646,1.25373,2.9432,59.98,-0.267,-0.0641,0.2029,873.4893,0.074543,-306.056425,-306.04892,-306.047976,-306.08835,25.907,-1198.618746098,-1203.687136291,-1209.613331287,-1127.764194872
gdb_921,c1c[nH]c(=O)nc1,5.85008,2.92013,1.94784,5.7625,54.88,-0.2398,-0.0592,0.1806,598.3612,0.081719,-339.498757,-339.49358,-339.492636,-339.527754,19.314,-1178.635094484,-1185.163070611,-1191.089265607,-1105.326983068
gdb_119578,COCC12CC1OC2C,2.78915,1.06751,0.94801,2.6121,79.71,-0.2271,0.081,0.3081,1371.76,0.18049,-424.173699,-424.164117,-424.163172,-424.208533,35.06,-1953.9758022491,-1966.627011198,-1978.481283717,-1812.9525671341
gdb_130141,C#Cc1c(c(n[nH]1)N)N,3.4179,1.28606,0.93761,1.1596,80.71,-0.1904,-0.0068,0.1836,1177.0157,0.113536,-412.973911,-412.964918,-412.963974,-413.007196,33.293,-1507.884674221,-1515.572914489,-1523.869838487,-1405.281932649
gdb_123972,c1c2c(n[nH]1)NC=NC2,3.82766,1.62072,1.14887,2.3059,72.53,-0.1994,0.0136,0.213,985.4958,0.117603,-413.021801,-413.014977,-413.014033,-413.053173,26.434,-1537.936080231,-1546.98538752,-1555.282311518,-1434.132913942
gdb_10112,OCC(CC=O)C#N,3.39525,1.16115,0.91545,2.4263,62.58,-0.2678,-0.0419,0.226,1195.2835,0.116695,-399.813516,-399.804593,-399.803649,-399.848206,29.969,-1483.8868475341,-1491.6190134321,-1499.916564939,-1385.0196670391
gdb_56290,CC(=O)COCCC#C,7.19217,0.52781,0.49793,3.3241,79.89,-0.248,-0.0135,0.2345,2146.8027,0.154123,-422.999158,-422.988207,-422.987262,-423.037406,36.913,-1844.7923737941,-1854.807417434,-1865.475697943,-1719.282416177
gdb_91896,OC1CC2OC2C(=O)C1,2.3756,1.60405,1.08222,2.1857,68.46,-0.248,-0.0324,0.2155,1093.3688,0.136325,-458.969877,-458.962027,-458.961083,-459.002347,30.158,-1690.0850499161,-1700.268265968,-1709.751181976,-1574.064283397
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_29465,c1coc2c1c(co2)N,3.46157,1.63685,1.11304,2.435,68.65,-0.1948,0.024,0.2188,1004.0163,0.103466,-436.700736,-436.693887,-436.692943,-436.731757,27.1,-1509.6109514801,-1517.756645809,-1525.460573802,-1412.685283831
gdb_33856,C#CC12CN3CC3C1N2,4.19555,1.28863,1.15385,0.9557,78.43,-0.2259,0.0267,0.2526,1072.6674,0.136952,-380.779081,-380.771702,-380.770758,-380.810621,29.807,-1682.8354384391,-1693.3148387391,-1702.797754747,-1566.3829457281
gdb_19268,CNC1C2NC2C1=O,3.27089,1.80367,1.32038,4.3511,65.87,-0.2195,-0.0209,0.1986,940.1193,0.130658,-379.869811,-379.862178,-379.861234,-379.902021,27.951,-1506.941528194,-1516.371733446,-1525.262280958,-1399.780561246
gdb_81331,CC1(O)CC2CC1C2O,2.88231,1.37294,1.24747,1.492,77.5,-0.2482,0.073,0.3212,1107.7396,0.182541,-424.21152,-424.202901,-424.201956,-424.243831,35.056,-1977.7088201381,-1990.964320254,-2002.818592773,-1835.1023798161
gdb_104980,CC(C)(C1(CC1)CO)O,2.36748,1.28003,1.0921,0.5997,81.0,-0.2565,0.0724,0.3289,1254.0071,0.203053,-425.409107,-425.398466,-425.397522,-425.443988,40.886,-2101.3538210071,-2115.117603413,-2128.158495451,-1946.989117043
gdb_60160,CC(C)CC1CC(O)C1,3.92425,0.7109,0.64771,1.4367,89.87,-0.2524,0.077,0.3294,1829.6077,0.227467,-389.488952,-389.478288,-389.477344,-389.525226,39.954,-2287.790509961,-2303.3175926571,-2317.544476705,-2121.184987934
gdb_21855,OC1=CC(=N)C=NN1,3.99082,1.90402,1.28902,3.3219,66.03,-0.2047,-0.0306,0.1741,866.0969,0.097863,-394.788323,-394.781689,-394.780745,-394.818969,25.432,-1307.545523372,-1314.936324374,-1322.047883871,-1219.151468087
gdb_100081,CC(O)(C[NH3+])CC([O-])=O,3.44239,0.93004,0.8829,7.0646,71.26,-0.2499,0.0262,0.2761,1381.2388,0.169917,-477.462565,-477.452597,-477.451653,-477.497352,37.267,-1849.9617929361,-1861.4809756491,-1872.742879672,-1715.030415193
gdb_63164,CC1(C)C2CCCC12O,2.24047,1.58045,1.27356,1.4402,85.15,-0.2326,0.0736,0.3061,1148.0511,0.205557,-388.296206,-388.286637,-388.285693,-388.329669,37.372,-2167.183280161,-2181.6203797241,-2194.661271762,-2012.1847921071
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_2848,CCC1OC1C=O,6.16322,1.45115,1.28818,2.6878,58.99,-0.2597,-0.0404,0.2193,929.9151,0.122872,-345.64389,-345.636275,-345.635331,-345.67615,26.343,-1429.897228192,-1438.450175862,-1446.748354878,-1332.254945265
gdb_85078,CC1OC(=O)C(C)C=C1,2.5193,1.45324,1.06757,4.048,78.37,-0.2584,0.0033,0.2616,1185.0322,0.158799,-423.078717,-423.069786,-423.068842,-423.113437,33.027,-1894.716362325,-1905.998974145,-1916.667882163,-1766.992552956
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_19371,OCC12CC1C1NC21,4.16379,1.63115,1.4527,1.4699,67.54,-0.2104,0.0702,0.2806,902.1528,0.142537,-363.764927,-363.757754,-363.75681,-363.796277,28.18,-1589.7300455821,-1600.338085227,-1609.8216287439,-1475.652046927
gdb_132955,CN1C(=N)C=CN=C1F,2.39961,1.94586,1.08171,0.7118,71.76,-0.2214,-0.0349,0.1865,1029.9062,0.114395,-458.140507,-458.132963,-458.132019,-458.172754,28.218,-1527.793652264,-1536.391153073,-1544.688077071,-1424.678863348
gdb_53106,CC#CC1C(C)N1C=O,2.16251,1.16797,0.91778,3.4972,83.26,-0.2405,0.0055,0.246,1364.3871,0.144686,-401.921737,-401.911554,-401.91061,-401.958318,34.751,-1784.2816809241,-1793.8900987321,-1803.966010745,-1664.3590634431
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_75172,CC1=CCC(CC#N)C1,4.22003,0.87023,0.80942,4.3676,85.46,-0.2407,0.0203,0.261,1463.0132,0.171454,-366.055673,-366.046635,-366.04569,-366.089909,33.494,-2004.6609591971,-2016.7656078071,-2028.026884321,-1870.1518950111
gdb_52074,N=COCC1(CO1)C=O,2.99749,1.09947,0.90456,4.7335,68.83,-0.2619,-0.0516,0.2103,1276.7815,0.12145,-474.993843,-474.984708,-474.983764,-475.028906,31.519,-1556.5197592661,-1565.007446,-1573.897366003,-1448.503497551
gdb_92752,CC1CC(=CN1)C(C)=O,3.32711,1.04826,0.88339,4.4898,85.99,-0.1988,-0.0213,0.1775,1369.4905,0.170683,-403.191828,-403.182476,-403.181532,-403.226224,34.622,-1953.423594329,-1965.3305776041,-1976.592481627,-1818.7589079111
gdb_43360,O=C1C=CC2OCCC12,2.84301,1.72938,1.26786,1.8351,72.93,-0.2426,-0.0546,0.1879,985.4865,0.138691,-421.867216,-421.860199,-421.859255,-421.899009,27.307,-1762.34020123,-1773.0467597881,-1782.529675796,-1646.1506347901
gdb_54415,CC(=O)C12CC1(C)OC2,2.5448,1.43259,1.17316,1.5985,77.35,-0.2387,-0.0177,0.221,1133.7957,0.156702,-423.016158,-423.006934,-423.00599,-423.050279,34.047,-1855.4600267941,-1866.558778477,-1877.227686495,-1727.360339534
gdb_78330,OC1C2C1C1(O)CCC21,2.86835,1.3952,1.19397,1.8056,74.31,-0.2265,0.0644,0.2908,1095.2521,0.158301,-422.957089,-422.948863,-422.947919,-422.989249,33.044,-1818.3936976731,-1830.1187033381,-1840.787611356,-1689.063465264
gdb_103984,CC12CN1CC2(C)CO,2.55187,1.31741,1.21257,1.9747,81.48,-0.2245,0.0689,0.2934,1177.8589,0.192842,-404.304183,-404.294482,-404.293537,-404.337934,37.176,-2023.5847481101,-2037.0498362321,-2049.497104756,-1875.1443566151
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_24031,C#CCc1cnccn1,4.51889,1.08954,0.88257,0.5178,79.21,-0.2463,-0.0516,0.1947,1240.815,0.113541,-379.684188,-379.676496,-379.675552,-379.71761,28.417,-1623.631846816,-1632.137731311,-1640.434655309,-1521.731287815
gdb_12815,CC12CC1COCO2,3.41566,2.04919,1.63164,1.6153,66.93,-0.2358,0.0769,0.3128,853.7899,0.154789,-384.924399,-384.917197,-384.916253,-384.955457,28.279,-1701.7284794111,-1713.206874039,-1723.283413561,-1580.8338504891
gdb_58988,CC(O)C1=CC(C)OC1,3.53558,0.91874,0.88972,2.8457,82.25,-0.2248,0.0175,0.2423,1443.1044,0.180768,-424.233816,-424.223895,-424.222951,-424.269099,36.26,-1991.6997608021,-2004.1382442001,-2015.993144228,-1850.9582772281
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_85317,CC1NC(=O)N2CCC12,2.41087,1.7991,1.18751,4.4875,75.33,-0.2359,0.0537,0.2896,1069.7036,0.161789,-419.240477,-419.232432,-419.231487,-419.273164,30.857,-1835.347108326,-1847.185065611,-1857.85334612,-1705.987382994
gdb_34230,C#CC12NC3CC1NC23,3.36425,1.59534,1.37712,1.5914,79.01,-0.2232,0.0294,0.2525,964.4287,0.13841,-380.770384,-380.763606,-380.762662,-380.801292,28.366,-1677.377992666,-1688.234525875,-1697.717441883,-1560.528914267
gdb_89472,OC1CC2(O)CCC12O,2.21668,1.51692,1.41274,2.4026,70.66,-0.2373,0.0618,0.2991,1050.6543,0.156764,-460.126389,-460.117015,-460.116071,-460.16005,35.623,-1787.9551186101,-1798.959116434,-1809.628024452,-1659.310753538
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_43114,O=C1C2OCC3CN1C23,2.56656,2.15961,1.63146,3.9188,66.73,-0.2375,-0.0219,0.2156,854.8798,0.127059,-437.863469,-437.857011,-437.856067,-437.894463,25.437,-1611.3847536631,-1621.552909499,-1630.442829502,-1501.071181499
gdb_70438,CC12CC1CC2C1CC1,2.81961,1.20643,1.00439,0.2479,89.94,-0.2409,0.0884,0.3293,1307.8599,0.206146,-351.119124,-351.110202,-351.109258,-351.152701,35.126,-2192.738584186,-2207.5823095811,-2220.623201619,-2038.06765583
gdb_103866,OCC1(O)CC1C1CN1,3.12109,1.03307,0.89624,0.8913,75.51,-0.2374,0.0608,0.2982,1345.817,0.170187,-440.227546,-440.218118,-440.217174,-440.261905,35.468,-1839.1611080281,-1851.01977311,-1862.281677133,-1704.217180105
gdb_60601,OC(C1CO1)C1COC1,3.83189,1.02271,0.95521,3.2872,70.78,-0.2419,0.0704,0.3122,1275.1396,0.158923,-460.106493,-460.097789,-460.096845,-460.140731,31.783,-1775.4701995461,-1786.8946284,-1797.563536418,-1647.187907167
gdb_64211,CC1(C)COC1C1CN1,2.91902,1.22187,1.11433,2.0803,81.55,-0.2401,0.0692,0.3094,1229.0487,0.193867,-404.308496,-404.299049,-404.298104,-404.343065,35.456,-2026.2911944271,-2039.9156698351,-2052.362938359,-1878.3641052941
gdb_5034,[O-]C1=COC=CC1=[NH2+],3.60478,2.27151,1.39345,4.8714,68.65,-0.1837,-0.0473,0.1364,811.5353,0.097043,-398.628657,-398.622157,-398.621213,-398.659028,25.228,-1368.228781217,-1375.704295934,-1382.815855431,-1280.022351123
gdb_21883,c1c(nn(n1)C=O)O,7.27624,1.39066,1.16752,3.7219,57.22,-0.2645,-0.0649,0.1996,913.2607,0.073385,-430.733716,-430.727388,-430.726444,-430.764376,22.736,-1136.94590656,-1142.750992319,-1148.676559806,-1061.675574501
gdb_115457,OCC1CC(CO1)C=O,4.73799,0.8467,0.79231,1.2733,72.12,-0.2525,-0.028,0.2246,1434.1702,0.158879,-460.170568,-460.161484,-460.16054,-460.205858,32.508,-1815.6778387211,-1826.863814155,-1837.5327221731,-1688.05568581
gdb_131735,C(c1c(c([nH]n1)O)O)O,3.04495,1.32813,0.95572,1.3145,63.87,-0.1965,0.0258,0.2223,1152.8938,0.113379,-491.086026,-491.077494,-491.07655,-491.119048,31.686,-1465.761250069,-1473.738144477,-1482.035068475,-1362.841616452
gdb_56768,NC(C#N)C12CC1CC2,2.82558,1.29717,1.04533,4.4908,79.16,-0.2515,0.0224,0.2739,1188.4343,0.160382,-382.045946,-382.037202,-382.036257,-382.079563,32.971,-1849.95300781,-1861.352963813,-1872.021244322,-1721.43288952
gdb_24680,c1cc2n(c1)C=CCO2,3.77234,1.67799,1.18665,2.2502,79.19,-0.188,-0.0066,0.1814,990.3509,0.127361,-400.782634,-400.775915,-400.774971,-400.813661,26.997,-1697.335916411,-1707.340919907,-1716.23083991,-1587.2990757161
gdb_64097,CC1(COC(=O)CO1)C,3.22062,1.25749,1.14845,3.8895,71.55,-0.2526,0.0081,0.2607,1140.6117,0.15815,-460.202664,-460.193763,-460.192819,-460.236,33.562,-1835.8183675851,-1847.119177166,-1857.788085184,-1706.970062088
gdb_53548,CC#CCC12CC(C1)C2,4.05085,0.83055,0.78255,0.2327,91.65,-0.2407,0.0618,0.3025,1567.7898,0.182232,-349.887599,-349.878333,-349.877389,-349.923908,34.005,-2047.7971828751,-2060.6479396861,-2072.502839714,-1908.211570879
gdb_87412,CC1CC11C2C3OC1C23,3.42154,1.38505,1.31135,1.628,78.75,-0.2276,0.0809,0.3085,1059.0655,0.159003,-385.800232,-385.792671,-385.791727,-385.832086,30.421,-1856.6403712231,-1868.7832978821,-1879.4522059,-1727.3741447321
gdb_18185,C#CC1N=CN2CC12,4.39953,1.86279,1.53749,1.8101,66.67,-0.2526,-0.0075,0.2451,814.5841,0.108035,-341.522007,-341.515436,-341.514492,-341.552682,25.223,-1425.709860635,-1434.0300024661,-1441.734557968,-1331.212652816
gdb_91167,CC1OC2C=CC1C2C,2.41045,1.78832,1.47634,1.3784,81.77,-0.2343,0.0107,0.245,1024.6188,0.184089,-387.096706,-387.088771,-387.087827,-387.12849,32.463,-2042.337854575,-2056.023198356,-2067.878098384,-1899.656740682
gdb_12915,OC12CCC1C2C=O,3.24173,1.66296,1.35256,2.6582,66.44,-0.2379,-0.021,0.2169,934.8489,0.129533,-383.71287,-383.705323,-383.704379,-383.744663,28.421,-1569.3347480641,-1578.819546599,-1587.710094111,-1462.272300029
gdb_24353,c1c2c(c[nH]1)OCCN2,3.49921,1.58815,1.1298,1.5569,75.02,-0.1809,0.05,0.231,1039.5246,0.140039,-418.027752,-418.020599,-418.019654,-418.059064,28.867,-1702.2028762151,-1712.8234660401,-1722.305754539,-1585.35128778
gdb_19525,CCC1C2COCC12,3.49676,1.5871,1.51203,1.4649,74.22,-0.2431,0.0813,0.3244,971.3201,0.178836,-348.999558,-348.991829,-348.990885,-349.031608,29.503,-1885.224661191,-1898.1500915731,-1909.412623105,-1751.8375830971
gdb_66220,CC1(CCCC#N)CO1,4.25212,0.63827,0.619,5.066,80.1,-0.2725,0.0345,0.3069,1818.0859,0.169161,-403.153521,-403.143547,-403.142603,-403.189556,35.458,-1929.3856070661,-1940.9022797431,-1952.164183766,-1795.7494078991
gdb_8343,N#CCC12CC(C1)N2,4.92294,1.41295,1.33679,5.1026,69.25,-0.249,0.0323,0.2812,944.3547,0.132082,-342.729259,-342.722317,-342.721372,-342.760854,26.273,-1555.419735989,-1565.284177469,-1574.174097472,-1448.128874678
gdb_123698,C1C2OC3=C(N=NN3)C12,4.19483,1.63674,1.28416,4.018,66.42,-0.22,0.006,0.226,916.6415,0.104061,-432.824517,-432.818458,-432.817514,-432.854818,24.564,-1426.4095331701,-1435.0503321001,-1442.754260093,-1328.6718688751
gdb_94500,OC1COC1C#CC#C,3.80026,0.81728,0.72653,2.886,84.6,-0.2415,-0.0255,0.216,1518.222,0.109852,-420.535661,-420.526454,-420.525509,-420.57066,32.396,-1554.6290746491,-1562.184283009,-1570.480579498,-1453.822263835
gdb_98718,COC(=O)C1NC1C#N,2.37058,1.38695,1.04145,3.2222,67.1,-0.278,-0.021,0.257,1153.1162,0.111796,-453.950752,-453.941776,-453.940832,-453.985581,30.642,-1517.5514503661,-1525.250358287,-1533.547282285,-1416.0217491841
gdb_72999,CC12OCC1C2(C)C=O,2.41377,1.58155,1.27372,1.595,77.42,-0.2401,-0.027,0.2131,1073.3111,0.156798,-423.00404,-422.994997,-422.994053,-423.037236,33.916,-1847.855872732,-1859.068203544,-1869.737111562,-1719.1757396471
gdb_123517,c1c2cncn2ncn1,4.24077,1.74725,1.23742,1.006,73.7,-0.2372,-0.0751,0.1621,902.5095,0.094231,-411.827776,-411.822079,-411.821134,-411.857829,22.451,-1416.52626642,-1424.505670864,-1431.615975343,-1325.266377532
gdb_89349,CC1CC2(C)OC12C=O,2.24622,1.60104,1.10816,3.6573,77.9,-0.2524,-0.0393,0.2131,1155.7011,0.156194,-423.011845,-423.002593,-423.001649,-423.045609,34.179,-1852.7535804771,-1863.8347619081,-1874.503669926,-1724.4298725041
gdb_108928,CNC1=NC2(C)CC2O1,4.08402,1.12989,1.00367,1.4617,78.14,-0.2072,0.0571,0.2643,1253.8634,0.159543,-419.214689,-419.205881,-419.204937,-419.248052,33.097,-1819.164906234,-1830.524074152,-1841.19298217,-1690.229376986
gdb_94910,CC1CCN2C(C#N)C12,2.11232,1.72707,1.40594,3.252,78.59,-0.2501,0.0117,0.2618,1037.9533,0.161243,-382.072535,-382.064394,-382.06345,-382.105075,31.309,-1866.6378446111,-1878.4161885411,-1889.085096559,-1737.441899128
gdb_86343,CN1CC(O)C1C1CO1,2.1577,1.59636,1.07164,1.0314,75.31,-0.2235,0.0693,0.2928,1170.6347,0.169978,-440.227023,-440.217914,-440.21697,-440.261001,33.812,-1838.832920821,-1850.891761274,-1862.153665297,-1703.649911969
gdb_45798,O=C1CC2CC2C=CN1,2.60317,1.70647,1.23696,3.0215,78.44,-0.2119,-0.0036,0.2083,1029.995,0.150719,-401.980879,-401.973385,-401.97244,-402.012819,29.79,-1821.3938182021,-1832.689607711,-1842.764892215,-1698.558931452
gdb_106375,COC12CC(C1)C(C)C2,3.30415,1.18884,1.08788,1.1244,85.43,-0.2408,0.0876,0.3284,1252.057,0.20668,-388.279767,-388.270956,-388.270012,-388.312903,34.875,-2156.86765971,-2171.780411095,-2184.821303133,-2001.6639762131
gdb_76491,CC1CC2(C1)C(O)C2O,3.1615,1.00847,0.9623,1.6174,79.79,-0.225,0.0543,0.2793,1353.6149,0.181156,-424.191076,-424.181622,-424.180678,-424.225334,36.121,-1964.8800261421,-1977.6115562431,-1989.466456271,-1823.495345843
gdb_101094,OCC(O)C1(CN1)C=O,2.21167,1.37563,0.9672,1.6524,68.67,-0.2503,-0.0301,0.2202,1220.1137,0.14636,-476.195307,-476.185979,-476.185035,-476.229565,34.197,-1682.5976125281,-1692.741295513,-1702.8172075261,-1560.705244296
gdb_121400,CCOC1CCCCO1,4.01944,0.87687,0.76094,1.3853,83.57,-0.246,0.0913,0.3373,1587.0224,0.206536,-425.444556,-425.43519,-425.434245,-425.479177,35.211,-2123.598387548,-2138.1622439291,-2151.202508458,-1969.070531244
gdb_42956,O=C1C2NC2C2CCC12,2.59241,1.87607,1.35267,3.4079,74.7,-0.2266,-0.0212,0.2054,973.7353,0.150276,-401.935981,-401.92893,-401.927985,-401.967461,28.326,-1793.2199191201,-1804.793695116,-1814.86897962,-1670.09637823
gdb_118469,CCCC(CO)C(C)O,1.76354,0.97976,0.74341,2.0889,85.54,-0.2502,0.0727,0.3229,1691.7664,0.22622,-426.627433,-426.615501,-426.614557,-426.665145,42.779,-2238.0127310271,-2252.7435048021,-2266.97038885,-2072.0535432701
gdb_124726,CC([NH3+])C1=C([O-])ON=C1,2.6718,1.46905,0.97932,6.1247,70.71,-0.2182,0.0143,0.2325,1167.3032,0.13709,-455.143949,-455.135777,-455.134832,-455.176807,31.023,-1638.4416867251,-1648.4222173701,-1657.9045058691,-1522.3042035321
gdb_21251,COc1c([nH]nn1)O,3.55252,1.94472,1.26679,3.0748,56.66,-0.2072,0.0093,0.2166,890.2907,0.095895,-431.895237,-431.887727,-431.886783,-431.927479,26.348,-1237.9591678351,-1244.799643444,-1251.911202941,-1150.310593242
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_84644,CN1C=NC2CC2C1=O,2.78043,1.76266,1.19606,1.4211,74.69,-0.2349,-0.0141,0.2208,1025.0767,0.138092,-418.045662,-418.037896,-418.036952,-418.078176,29.244,-1713.441562405,-1723.677489213,-1733.160405221,-1597.344239788
gdb_125347,Cc1cnc2n1cn[nH]2,3.38438,1.73127,1.1536,2.0442,73.12,-0.2029,0.0016,0.2045,997.1173,0.116045,-413.021947,-413.014836,-413.013891,-413.053365,26.965,-1538.027696545,-1546.896908751,-1555.19320524,-1434.25339567
gdb_76589,OC1C(O)C1C#CC#C,3.5758,0.81577,0.79605,1.849,86.42,-0.2298,-0.0226,0.2071,1460.6025,0.109656,-420.544896,-420.535724,-420.53478,-420.579132,33.777,-1560.4241202641,-1568.0012914391,-1576.298215437,-1459.138520083
gdb_118528,CCOC(CC)CC#C,1.662,1.2225,0.75665,0.7794,88.66,-0.2382,0.0515,0.2897,1587.7981,0.201719,-388.260434,-388.248904,-388.24796,-388.298248,40.79,-2144.736028213,-2157.942582627,-2170.983474665,-1992.467831818
gdb_86852,NC1CC(OC1=O)C#C,2.87984,1.26054,1.04594,3.0572,70.12,-0.2472,0.0045,0.2517,1156.7307,0.12431,-437.885137,-437.876635,-437.87569,-437.918553,31.483,-1624.981618675,-1633.867146115,-1642.7564386091,-1516.187873309
gdb_104707,C1C(=O)CC1(CO)CO,2.73744,1.11179,0.98406,4.6447,72.18,-0.2431,-0.0208,0.2223,1256.3937,0.157138,-460.161307,-460.151931,-460.150987,-460.195996,34.959,-1809.8664778721,-1820.869220678,-1831.538128696,-1681.867192052
gdb_40721,C1CC1C1OC2CC1C2,3.87884,1.23264,1.21763,1.5219,81.58,-0.2376,0.0917,0.3294,1134.7193,0.18497,-387.053325,-387.045883,-387.044939,-387.085291,30.513,-2015.115886646,-2029.1105923641,-2040.965492392,-1872.548979391
gdb_124231,CC(=N)OC1=NNN=N1,5.0109,1.01012,1.00645,2.3988,63.91,-0.2823,-0.0278,0.2546,1196.6262,0.101569,-466.169945,-466.161988,-466.161043,-466.203832,27.612,-1345.61774942,-1353.06628125,-1360.769581734,-1249.514118561
gdb_118424,CCC(COC)C(N)=O,2.09903,1.01967,0.78915,2.5348,80.01,-0.2413,0.0345,0.2757,1550.161,0.191525,-441.513668,-441.502014,-441.50107,-441.552425,39.673,-2018.3626182121,-2030.601553748,-2043.0494497811,-1872.8075130991
gdb_73638,CC12CCCC1OC2=O,2.33528,1.67465,1.44055,4.135,74.03,-0.2638,0.0153,0.2791,1022.073,0.160694,-423.083718,-423.075776,-423.074832,-423.115946,30.829,-1897.854534834,-1909.7577530551,-1920.4266610731,-1768.5669730371
gdb_64043,CC1(C)OC=NC2CC12,2.52981,1.70219,1.41258,2.2925,78.67,-0.2305,0.0225,0.253,1025.067,0.171224,-403.159531,-403.151182,-403.150237,-403.191934,33.106,-1933.1569361561,-1945.693310958,-1956.954587472,-1797.241624301
gdb_120525,COCC1CC(O1)C#N,6.95624,0.67426,0.65029,4.883,73.99,-0.2717,-0.0011,0.2706,1699.0624,0.146336,-439.06133,-439.051889,-439.050944,-439.097084,32.408,-1735.2016919981,-1745.2750939751,-1755.350378479,-1614.5041009021
gdb_56524,CC(O)(C#C)C(O)C#C,2.67064,1.2376,1.0588,0.2736,76.39,-0.2548,0.0194,0.2743,1181.7273,0.130019,-421.743622,-421.732977,-421.732033,-421.778598,39.019,-1684.7838538841,-1693.21380979,-1702.696725798,-1570.5916485911
gdb_21944,c1c([nH]nn1)CCO,6.98328,1.03425,0.9646,4.5081,62.85,-0.2529,0.0002,0.2531,1158.3738,0.120332,-395.973372,-395.965728,-395.964784,-396.006485,26.655,-1423.322816399,-1431.856938799,-1440.154490306,-1323.1058640451
gdb_101395,CC(CO)C1COC1=N,2.65172,1.1,0.82594,2.1762,76.19,-0.2625,0.0235,0.286,1388.6985,0.170262,-440.280987,-440.271353,-440.270408,-440.315843,35.039,-1872.6958164971,-1884.425214725,-1895.686491239,-1738.063760547
gdb_53236,CC#CC1OC(C)C1C,3.02509,0.89102,0.8284,1.7496,88.13,-0.2392,0.0334,0.2725,1541.9181,0.179956,-387.057892,-387.047311,-387.046367,-387.095782,37.096,-2017.981720249,-2030.006675216,-2041.861575244,-1879.13217631
gdb_26494,c1coc(n1)C2(CC2)O,3.74988,1.32289,1.06985,1.7664,71.51,-0.2301,0.0039,0.234,1103.6736,0.124643,-437.897877,-437.8901,-437.889155,-437.930788,29.426,-1632.976083335,-1642.3165548001,-1651.205847294,-1523.8654459241
gdb_16684,CN1C2CC1C(=O)C2,4.03743,1.7907,1.64995,3.4602,68.43,-0.2172,-0.0079,0.2093,849.8103,0.143147,-363.841466,-363.834645,-363.833701,-363.87218,27.004,-1637.7589569331,-1648.5878797461,-1658.071423263,-1523.281862554
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_101692,CC1(CC(O)CO)CO1,3.3579,0.85416,0.76208,3.6301,75.07,-0.2578,0.0543,0.3121,1541.207,0.180097,-461.338083,-461.327932,-461.326988,-461.373573,37.532,-1920.4523889421,-1932.745917761,-1944.600817789,-1779.5847760591
gdb_52424,C1CN1CCCOC=O,6.94048,0.49559,0.48829,4.598,78.57,-0.2434,0.0091,0.2525,2203.7177,0.169403,-440.27058,-440.260705,-440.259761,-440.307751,33.913,-1866.1653303341,-1877.743498893,-1889.005402916,-1732.985957719
gdb_27933,Cc1[nH]c(c(n1)C=O)N,2.44343,1.38715,0.89119,7.5981,78.42,-0.2096,-0.02,0.1896,1253.7238,0.124569,-434.124031,-434.11521,-434.114266,-434.157527,31.968,-1614.014643882,-1622.699368442,-1631.589288445,-1504.91090907
gdb_40275,C1CC=CC2(CC2)OC1,2.95066,1.40143,1.07854,1.0933,86.68,-0.2208,0.0243,0.2451,1185.9758,0.183933,-387.080422,-387.072258,-387.071314,-387.113149,32.658,-2032.119498019,-2045.661142239,-2057.516042267,-1890.030125113
gdb_50716,O=CC1OCCN=CO1,3.46547,1.20839,0.94919,2.1071,68.02,-0.2589,-0.0421,0.2169,1185.7465,0.123857,-475.020308,-475.012132,-475.011188,-475.054045,29.123,-1573.1267849511,-1582.216252816,-1591.106172819,-1464.278446302
gdb_127137,CN(C)c1noc(=O)o1,4.05695,1.15762,0.91473,5.754,65.13,-0.2388,0.0196,0.2584,1217.1682,0.111726,-491.095623,-491.087052,-491.086108,-491.129365,29.76,-1471.783453942,-1479.735875499,-1488.0327994971,-1369.315626805
gdb_53913,NC(=O)C(C#N)C1CN1,2.35657,1.39342,1.06325,3.8188,68.96,-0.2675,-0.0077,0.2598,1141.6459,0.124781,-434.078653,-434.069692,-434.068748,-434.113109,32.059,-1585.53954048,-1594.13641378,-1603.026333783,-1477.038214308
gdb_104289,COC1(C)COC1C=O,2.35748,1.39167,1.13279,4.3213,72.15,-0.2399,-0.0204,0.2195,1166.3342,0.155621,-460.134772,-460.125011,-460.124067,-460.169847,34.494,-1793.2155265571,-1803.976678398,-1814.645586416,-1665.4584592111
gdb_23020,CC(=NO)C1NC1C=O,2.4162,1.21829,0.86153,3.4999,73.74,-0.2434,-0.0168,0.2266,1309.977,0.133262,-455.08236,-455.072768,-455.071824,-455.1181,33.725,-1599.794034924,-1608.883502789,-1618.366418797,-1485.465032669
gdb_51541,C1C(CN1C=O)OC=O,7.07304,0.66586,0.637,3.5755,70.45,-0.2558,-0.0089,0.2469,1654.9715,0.122868,-475.044318,-475.03532,-475.034376,-475.080969,29.893,-1588.193276041,-1596.7669315081,-1605.656851511,-1481.1734986181
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_129948,c1c(c(=O)c(no1)N)N,2.44812,1.86597,1.06094,2.0031,70.7,-0.2109,-0.054,0.1569,1039.1999,0.101966,-470.005411,-469.997566,-469.996621,-470.037359,30.334,-1403.246293453,-1410.7657338,-1418.469034284,-1306.286112809
gdb_106573,OCC12NC(C=C1)C2=O,2.69877,1.53408,1.24262,1.6178,70.08,-0.2526,-0.0068,0.2458,1023.7083,0.124473,-437.844056,-437.836197,-437.835253,-437.876753,29.69,-1599.2029214461,-1608.4919371731,-1617.381857176,-1489.9579971091
gdb_19583,O=C1C2OC1C1OC21,3.64813,2.53686,2.11406,3.0219,52.63,-0.261,-0.0147,0.2463,654.783,0.083968,-418.413634,-418.408154,-418.407209,-418.443104,21.671,-1245.5708520051,-1252.7978731581,-1259.3158091411,-1163.536600435
gdb_37791,C1C2C3CC1CC=CC23,2.41114,2.07226,1.59977,0.5007,86.12,-0.2164,0.0278,0.2443,953.1754,0.187848,-349.97571,-349.968997,-349.968053,-350.006333,29.002,-2103.087628374,-2117.5404156621,-2129.39531569,-1959.934000204
gdb_76866,CC1C(C)C2N=COC12,2.34999,1.81623,1.39908,1.5854,77.23,-0.2408,0.0186,0.2593,1021.0088,0.172281,-403.158862,-403.150605,-403.149661,-403.191967,31.651,-1932.737132635,-1945.331238265,-1956.593142288,-1797.262332098
gdb_72621,CC12CCC1(O)C2C#C,2.52418,1.46297,1.20849,0.9329,83.5,-0.2261,0.0377,0.2638,1116.5843,0.156766,-385.833948,-385.824729,-385.823785,-385.867206,35.538,-1877.7974646671,-1888.8999814041,-1899.568889422,-1749.4122608121
gdb_12341,CC1CN=COC1=O,2.9302,2.30466,1.62829,2.1837,61.32,-0.2766,-0.0273,0.2493,810.8248,0.119827,-399.847998,-399.840856,-399.839911,-399.879466,26.171,-1505.5246128721,-1514.374372299,-1522.671296297,-1404.635598379
gdb_5654,c1c[nH]c2c1[nH]cc2,5.25611,2.18107,1.54143,0.0002,70.12,-0.1709,0.0369,0.2078,766.1199,0.111336,-341.631148,-341.625088,-341.624143,-341.660803,24.537,-1494.196820404,-1502.8376193341,-1510.541547327,-1399.059553405
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_129797,c1c(c2n(n1)CCN2)N,3.14484,1.6168,1.09208,2.6162,75.93,-0.1809,0.0378,0.2187,1072.744,0.140583,-414.191317,-414.183629,-414.182685,-414.223664,28.977,-1643.966275961,-1654.250520962,-1663.73343697,-1527.403969175
gdb_111062,COC12CC(C1)C2CO,2.13031,1.54841,1.07803,2.8768,79.13,-0.2516,0.084,0.3355,1201.6876,0.182586,-424.160973,-424.151988,-424.151044,-424.194929,34.134,-1945.9901227151,-1959.0159545371,-1970.870854565,-1804.4159346981
gdb_108,C#CCC#N,20.01906,2.89728,2.57099,3.5925,40.56,-0.2911,0.0111,0.3022,448.7393,0.05503,-208.842347,-208.837159,-208.836215,-208.87023,17.258,-860.050657711,-863.906073007,-868.054535006,-811.547349556
gdb_4293,OC1=NC(=N)N=CO1,4.26462,2.03656,1.37834,5.8079,56.15,-0.2572,-0.0456,0.2117,797.543,0.074002,-430.750178,-430.744028,-430.743084,-430.780795,22.611,-1147.275959718,-1153.192742079,-1159.118309566,-1071.978644772
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_95432,CC(=O)C1=CCCC1O,2.57872,1.40084,0.94978,3.7754,79.66,-0.2486,-0.0583,0.1904,1242.4293,0.158842,-423.067699,-423.058714,-423.05777,-423.101791,33.244,-1887.8024681631,-1899.051194497,-1909.720102515,-1759.684583142
gdb_12266,CCC1NC(C)C1=O,3.35411,1.39398,1.11642,2.5105,72.89,-0.2397,-0.022,0.2177,1135.6709,0.164101,-365.068298,-365.059357,-365.058413,-365.102182,32.161,-1779.7554585071,-1791.031167728,-1801.700703255,-1653.8966058861
gdb_94633,CC1COC1CCC#N,3.53856,0.78737,0.69749,4.8871,79.85,-0.2593,0.0389,0.2981,1622.732,0.170532,-403.152388,-403.142788,-403.141844,-403.18815,34.0,-1928.674639369,-1940.426000412,-1951.687904435,-1794.867130245
gdb_4587,c1c(ncc(n1)O)N,5.94363,1.58792,1.25456,2.0576,65.37,-0.2064,-0.0392,0.1672,891.1098,0.098125,-394.841434,-394.834926,-394.833982,-394.87181,25.337,-1340.873153871,-1348.343021007,-1355.454580504,-1252.309671156
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_98048,C(C=O)C#CC(=O)CO,6.08768,0.51469,0.49059,2.6026,75.86,-0.2729,-0.0726,0.2003,2106.1272,0.108224,-457.750353,-457.740358,-457.739413,-457.788081,32.906,-1552.6743841141,-1559.734487873,-1568.030784362,-1453.324021689
gdb_95878,CC1CCOC(C1)C=O,2.5457,1.2684,1.0851,2.747,78.73,-0.2368,-0.0246,0.2121,1227.3518,0.182469,-424.24885,-424.239947,-424.239003,-424.282407,33.789,-2001.1337311081,-2014.211018668,-2026.0659186961,-1859.309167
gdb_72924,CC12OCC1C1CC2C1,2.59054,1.94384,1.54572,1.6776,80.69,-0.2407,0.0886,0.3293,965.3876,0.185059,-387.066657,-387.059456,-387.058511,-387.097677,30.495,-2023.4818366341,-2037.627772021,-2049.48204454,-1880.321305865
gdb_79593,CC1C2C3OC3(C=O)C12,2.2935,1.84698,1.24256,2.6761,72.84,-0.2595,-0.0394,0.2201,1021.4638,0.134345,-421.777366,-421.769325,-421.768381,-421.810051,30.291,-1705.95851758,-1716.022506922,-1725.50542293,-1590.328689168
gdb_83729,OC1C2OCC2CC1=O,2.42834,1.80083,1.30587,4.187,66.87,-0.2344,-0.0266,0.2079,989.3677,0.136581,-458.965036,-458.95733,-458.956386,-458.997627,29.285,-1687.0472788471,-1697.3208561951,-1706.803772203,-1571.102440917
gdb_55573,C#CCC(=N)NC(=O)N,4.12912,0.87989,0.72964,2.3516,74.55,-0.2531,0.0053,0.2584,1469.9057,0.123309,-434.083508,-434.073928,-434.072984,-434.118725,34.579,-1588.586096675,-1596.7945419041,-1605.684461907,-1480.562304852
gdb_10038,CCC(CC#N)C#C,3.33491,1.25556,0.97894,4.1628,74.23,-0.276,0.0301,0.3061,1190.9044,0.140148,-326.715406,-326.706225,-326.705281,-326.749519,32.492,-1695.331025156,-1704.6796542381,-1714.163197755,-1583.2428575401
gdb_131510,OC1CC2=NON=C2C1,4.63561,1.21548,0.99253,4.5775,66.65,-0.2879,-0.0439,0.244,1110.577,0.113932,-453.907065,-453.900019,-453.899075,-453.938686,27.182,-1490.137464683,-1499.047464974,-1507.3443889721,-1386.594714629
gdb_20324,C#CCc1ccon1,6.04094,1.29705,1.13409,2.5771,64.22,-0.2669,-0.0137,0.2532,993.0118,0.095161,-361.421908,-361.414905,-361.413961,-361.45398,25.404,-1375.167775739,-1382.328280938,-1389.439840435,-1288.2847621261
gdb_25642,CC#Cc1cc(co1)N,6.59311,0.73147,0.66171,1.5277,90.33,-0.1885,-0.0067,0.1817,1667.3635,0.12395,-400.753085,-400.743964,-400.743019,-400.788812,32.386,-1678.7936529701,-1687.2913798481,-1696.180672342,-1571.7061045751
gdb_12394,CN1CCCCC1=O,2.99598,2.06648,1.2977,3.6875,72.58,-0.2317,0.0337,0.2654,964.233,0.167729,-365.116932,-365.109018,-365.108074,-365.149259,29.427,-1810.273731213,-1822.193892177,-1832.863427704,-1683.437847079
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_114035,CC1C2C(CO)CC12O,2.66285,1.14169,0.94758,2.1952,78.97,-0.243,0.0753,0.3183,1313.4068,0.181111,-424.183657,-424.173936,-424.172992,-424.217911,36.668,-1960.2245368711,-1972.7885220691,-1984.6434220971,-1818.8373465361
gdb_35964,C#CC1CCOCOC1,3.13863,1.1871,0.91926,1.8475,77.55,-0.2578,0.0485,0.3063,1259.6197,0.159857,-422.986056,-422.977483,-422.976539,-423.019412,32.468,-1836.5707508761,-1848.0780109181,-1858.7469189361,-1707.991019231
gdb_74979,CC12CCC1N=C(N)O2,2.77229,1.55357,1.25459,1.6477,75.94,-0.2166,0.0595,0.2761,1071.1919,0.160589,-419.234492,-419.226272,-419.225328,-419.267058,32.355,-1831.591466961,-1843.3196101711,-1853.988518189,-1702.1558130401
gdb_18394,C1CC=CC2OC2C1,3.22475,2.21017,1.51129,2.1064,71.59,-0.2505,0.0051,0.2556,861.916,0.156164,-347.7926,-347.785803,-347.784859,-347.82324,27.184,-1755.699273483,-1767.4324367651,-1777.508976287,-1634.7983694711
gdb_69670,OC12CC1C1=CCOC21,3.5732,1.47008,1.21807,1.3996,74.95,-0.2222,0.0037,0.2259,1025.121,0.136093,-421.759334,-421.751971,-421.751026,-421.790834,29.358,-1694.6432752921,-1705.1327157361,-1714.615004235,-1578.2698487151
gdb_84838,CC12CN1CC=CC2O,2.22823,1.8672,1.23814,1.4466,80.01,-0.2253,0.0089,0.2343,1069.1378,0.171388,-403.131476,-403.123017,-403.122073,-403.163953,33.535,-1915.5521711611,-1928.0195199731,-1939.281423996,-1779.683294972
gdb_52044,N=COCC1(CC1)C#C,2.6301,1.12983,0.89353,3.3761,80.81,-0.252,0.0258,0.2778,1329.7897,0.145583,-401.894509,-401.885058,-401.884114,-401.929569,34.357,-1767.1958658721,-1777.263620268,-1787.339532281,-1646.318807202
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_65936,CC1(CNC11CC1)C#N,2.18734,1.55977,1.32535,3.0273,79.49,-0.2307,0.0263,0.257,1082.9697,0.159164,-382.049215,-382.040392,-382.039447,-382.082494,33.59,-1852.004334731,-1863.3547175231,-1874.022998032,-1723.272118399
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_40772,C1NC1C1OCC11CO1,2.84117,1.29339,0.98898,2.8104,72.28,-0.2515,0.0614,0.3129,1205.6801,0.147334,-439.003135,-438.994903,-438.993959,-439.036841,30.4,-1698.683805743,-1709.515866101,-1719.591778114,-1576.701076215
gdb_16555,C1CC2OC(C1)C=C2,2.99193,2.64542,2.15595,1.557,70.4,-0.2339,0.0128,0.2467,745.4598,0.157693,-347.818347,-347.812335,-347.811391,-347.847985,25.465,-1771.8557477061,-1784.0815055531,-1794.158045075,-1650.326079676
gdb_73642,CC12COCC1NC2=O,2.3702,1.67597,1.4608,3.7496,71.58,-0.2453,0.0301,0.2753,996.0981,0.148774,-439.116662,-439.108646,-439.107702,-439.149012,30.614,-1769.9230199861,-1780.890622288,-1790.966534301,-1647.0893882541
gdb_88778,CN1CC1C1CC=CC1,3.63049,1.03298,0.87741,1.1582,87.63,-0.2203,0.027,0.2472,1381.9043,0.195,-367.19065,-367.181788,-367.180844,-367.224654,33.805,-2089.017621576,-2103.009817258,-2115.457713291,-1940.99201353
gdb_75989,CC1C(C#N)C(C)C1=O,1.9809,1.66684,1.0965,3.7079,76.37,-0.2553,-0.037,0.2183,1149.406,0.145772,-401.981453,-401.971954,-401.97101,-402.016216,33.807,-1821.754008368,-1831.791642332,-1841.867554345,-1700.690579525
gdb_128517,Cn1c(c(cn1)N)OC,2.15096,1.78371,1.01957,2.0221,76.16,-0.1985,0.0362,0.2347,1165.1363,0.148049,-435.264278,-435.254576,-435.253632,-435.299662,33.641,-1701.678278691,-1711.58727331,-1721.663185323,-1580.3883190991
gdb_40695,C1CC1C1OC1C1CC1,3.61719,0.96132,0.88757,1.765,83.43,-0.2512,0.0903,0.3415,1412.0606,0.182371,-387.041106,-387.032303,-387.031359,-387.075412,33.391,-2007.4483541751,-2020.5890201441,-2032.443920172,-1866.34981798
gdb_28215,Cc1[nH]c2c(n1)OCC2,4.72899,1.23801,1.00169,4.5131,76.64,-0.1811,0.0284,0.2095,1171.3505,0.138359,-418.041822,-418.033898,-418.032954,-418.074735,29.131,-1711.0319278451,-1721.1687082311,-1730.651624239,-1595.184981319
gdb_59888,CC(O)CC(=O)C1CC1,4.34033,0.786,0.722,3.6031,81.06,-0.2496,-0.023,0.2266,1637.0377,0.180854,-424.243788,-424.23394,-424.232995,-424.27939,36.22,-1997.9572805501,-2010.4415721051,-2022.295844624,-1857.415972347
gdb_36124,N#CCC12CC=CC1N2,3.99515,1.13492,1.00218,4.4761,76.52,-0.2445,-0.0071,0.2374,1176.5723,0.13764,-380.871823,-380.864093,-380.863149,-380.9045,29.543,-1741.031878117,-1751.2910227581,-1760.773938766,-1625.292863139
gdb_101207,CC(CO)N1CC(=O)C1,3.37462,0.95905,0.83037,1.9206,76.68,-0.2448,-0.0309,0.2138,1404.4791,0.168984,-440.270335,-440.260888,-440.259944,-440.304884,34.924,-1866.011590629,-1877.85833304,-1889.120237063,-1731.1868894161
gdb_79981,CC12C=CC(C1O)C2=O,2.271,1.7845,1.47397,2.1525,73.28,-0.245,-0.0081,0.2369,972.465,0.135083,-421.816278,-421.808213,-421.807269,-421.848506,31.336,-1730.3761477881,-1740.4250769141,-1749.9079929221,-1614.4595477631
gdb_99252,NCC(=[NH2+])NCC([O-])=O,4.60781,0.69639,0.61778,7.9332,72.35,-0.2424,0.0091,0.2514,1735.4591,0.147801,-472.44485,-472.435048,-472.434104,-472.480622,35.017,-1678.312981076,-1688.158597286,-1698.234509299,-1557.010471304
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_95435,CC1CCC=C1C(N)=O,2.52163,1.35643,0.96783,3.3805,82.47,-0.2438,-0.0234,0.2204,1257.1473,0.171774,-403.20844,-403.199289,-403.198344,-403.242426,34.559,-1963.8477738371,-1975.8808864211,-1987.142162935,-1828.9258087291
gdb_128422,C[NH2+]CC1=NOC(=N)[N-]1,5.00762,0.9353,0.84979,12.9936,75.73,-0.1589,-0.0019,0.157,1357.6845,0.136875,-451.255041,-451.246704,-451.24576,-451.288907,30.216,-1547.277806714,-1557.1541708651,-1566.6370868731,-1431.412662427
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_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_130500,c1cncc2c1onc2,4.16024,1.65959,1.18634,0.8243,71.75,-0.2654,-0.0573,0.2081,933.2147,0.093459,-415.649521,-415.643811,-415.642867,-415.679574,22.75,-1465.544759464,-1473.5166338,-1480.627565788,-1374.6450607421
gdb_132268,Cc1cc(=O)[nH]c(n1)F,1.95764,1.8439,0.95512,1.5013,67.73,-0.2474,-0.0419,0.2055,1132.2343,0.101422,-478.056931,-478.049406,-478.048462,-478.089159,28.007,-1487.6198985751,-1495.340769311,-1503.044697304,-1391.2307511211
gdb_79952,CC1C2C=CC(C#N)N12,2.6487,1.66052,1.33596,4.0333,76.66,-0.2393,-0.0142,0.2252,995.1807,0.136916,-380.858178,-380.850406,-380.849462,-380.890232,29.971,-1732.4695178121,-1742.7023070751,-1752.185223083,-1616.3395647271
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_93718,CC1CNC(C)(C1)C#N,2.53214,1.22004,1.11834,3.1338,82.67,-0.2377,0.0368,0.2745,1242.9983,0.18315,-383.300082,-383.290562,-383.289618,-383.33451,35.651,-2009.08301512,-2021.7731296271,-2033.628029655,-1867.7008448571
gdb_69161,CC12CN1C(=N)C2(C)O,2.12207,1.76739,1.40016,1.9435,77.22,-0.2442,0.0031,0.2473,1043.045,0.157171,-419.174412,-419.165027,-419.164082,-419.207849,35.474,-1793.890726241,-1804.887821466,-1815.556101975,-1665.001632659
gdb_20591,Cc1c(cn[nH]1)CO,3.33791,1.82322,1.25055,2.7197,67.38,-0.225,0.0244,0.2494,950.4903,0.131791,-379.941064,-379.933027,-379.932083,-379.973899,28.653,-1551.653426971,-1560.830118587,-1569.720666099,-1444.8846531481
gdb_116333,COC1OCCC2CC12,2.40939,1.62089,1.2429,0.4682,78.02,-0.2498,0.0823,0.3321,1107.7609,0.183903,-424.210144,-424.201602,-424.200657,-424.243307,32.719,-1976.8453677541,-1990.149186063,-2002.003458582,-1834.7735651
gdb_52292,O=CNCC1CNC1=O,3.8009,0.90807,0.76108,4.4866,71.3,-0.2491,0.0171,0.2662,1428.0412,0.13693,-455.191573,-455.182757,-455.181813,-455.2264,31.057,-1668.3261753411,-1677.90259019,-1687.385506198,-1553.4242573691
gdb_23509,ON=C1C=C2NC3C2C13,4.55555,1.28026,1.13363,1.9602,80.87,-0.2093,-0.0738,0.1355,1044.6243,0.112592,-416.625896,-416.619011,-416.618067,-416.657016,27.751,-1450.377239425,-1459.388896174,-1467.685820172,-1346.776131034
gdb_3086,CC1C(O)C1C#N,3.64186,2.3425,1.98077,3.8663,58.24,-0.2728,0.0259,0.2988,708.0735,0.112695,-324.576679,-324.569261,-324.568317,-324.608009,26.332,-1375.7934022121,-1383.581416411,-1391.286599422,-1284.200933554
gdb_49952,O=CC1OC1(C#C)C#N,2.35816,1.28136,0.98048,2.9672,67.81,-0.2846,-0.0766,0.208,1162.0418,0.073492,-435.428442,-435.419862,-435.418918,-435.46222,29.927,-1339.0866357481,-1344.3690065101,-1350.886942493,-1257.261972184
gdb_36620,N#CCCC12CN1CC2,5.14061,0.75708,0.72489,4.4442,80.2,-0.2445,0.0353,0.2799,1560.158,0.160008,-382.043723,-382.035085,-382.03414,-382.077965,31.848,-1848.558055303,-1860.02452726,-1870.692807769,-1720.430130138
gdb_80578,CC(=O)C1CC2C(O)C12,2.90238,1.39465,1.13395,3.7558,75.37,-0.2394,-0.0286,0.2108,1131.227,0.158569,-423.014996,-423.006396,-423.005452,-423.048607,32.625,-1854.7308613361,-1866.221178635,-1876.890086653,-1726.311144486
gdb_22958,CCCC1CCC1=NO,2.31814,0.98598,0.73066,0.6915,86.95,-0.2408,0.0085,0.2493,1612.4805,0.192547,-404.307233,-404.297022,-404.296078,-404.343256,37.148,-2025.4986505601,-2038.6437090921,-2051.091605125,-1878.4839595131
gdb_125198,Cc1c2n(nn1)CCN2,3.27,1.58055,1.09372,5.5955,75.53,-0.2074,0.0174,0.2249,1084.0832,0.139267,-414.187688,-414.179997,-414.179053,-414.220323,28.395,-1641.6890458,-1651.9714082741,-1661.454324282,-1525.307461606
gdb_33439,N#CC1(C#N)C2CC1N2,2.16899,2.01806,1.18298,3.4788,71.2,-0.2841,-0.0282,0.2559,990.4517,0.102116,-395.670891,-395.663569,-395.662625,-395.702752,27.545,-1466.683688299,-1474.532570871,-1482.236498864,-1370.180961716
gdb_93526,CC1OC(=N)OCC1O,2.46923,1.53011,1.17186,3.5176,69.8,-0.2515,0.0471,0.2986,1098.9307,0.14768,-476.236715,-476.228029,-476.227085,-476.270498,32.291,-1708.5815052001,-1719.128048963,-1729.203960976,-1586.391070193
gdb_53167,CC#CC1C2CC2C1=O,2.98171,1.03627,0.87017,3.1553,82.85,-0.2273,-0.0117,0.2156,1375.1044,0.134438,-384.656985,-384.648052,-384.647107,-384.692565,31.764,-1767.0942094141,-1776.5990882371,-1786.081376736,-1653.5370432291
gdb_85196,CC1OC(=N)C1CC#C,2.62401,1.2011,0.88565,2.946,78.88,-0.2584,0.0239,0.2823,1308.0022,0.14582,-401.918005,-401.908727,-401.907782,-401.952605,33.955,-1781.939817336,-1792.116130789,-1802.191415293,-1660.774104526
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_34251,C#CC12CC3COC1C23,4.19085,1.31749,1.19275,1.7447,79.76,-0.2244,0.0366,0.261,1053.6988,0.136753,-384.626814,-384.61964,-384.618695,-384.658169,29.094,-1748.1616353751,-1758.7703025291,-1768.252591028,-1631.9532436651
gdb_54268,CC1(COCO1)C(N)=O,2.64948,1.38495,1.25241,2.6073,67.26,-0.2402,0.0294,0.2696,1079.3134,0.14743,-476.260471,-476.251446,-476.250502,-476.294933,33.038,-1723.4886090041,-1733.822427216,-1743.898339229,-1601.7242526081
gdb_100309,CCC(C)(CO)C1CC1,2.02209,1.26582,1.00992,1.4227,88.05,-0.2544,0.0723,0.3267,1366.3554,0.227465,-389.476903,-389.466057,-389.465113,-389.512492,41.125,-2280.22965402,-2295.6425300781,-2309.869414126,-2113.1942883281
gdb_49296,N=C1OCCC=C1C=O,2.63007,1.47507,0.97296,4.4122,75.44,-0.2501,-0.0719,0.1782,1156.0676,0.125228,-437.919631,-437.91174,-437.910796,-437.952406,29.12,-1646.626914121,-1655.8958495601,-1664.785769563,-1537.430935486
gdb_106945,OCC12CCC(=O)C1O2,3.98064,1.10672,0.98921,1.7245,68.3,-0.2451,-0.0325,0.2126,1191.4698,0.135479,-458.969218,-458.960969,-458.960025,-459.002473,30.831,-1689.6715214851,-1699.604361446,-1709.087277454,-1574.1433495311
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_1991,C1CN1CC(=O)N,6.43404,1.58894,1.44417,3.4827,58.06,-0.2366,0.0389,0.2756,848.4204,0.125268,-341.836348,-341.828981,-341.828037,-341.868258,26.374,-1389.791245475,-1398.499187868,-1406.797366884,-1291.569144232
gdb_67525,CC12C3CN3C1CC2=O,2.43896,1.77179,1.47609,1.2086,74.99,-0.23,-0.0295,0.2005,975.6905,0.146969,-401.896055,-401.888209,-401.887264,-401.928116,30.766,-1768.165994786,-1779.2409011271,-1789.316185631,-1645.407036625
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_88836,CC1OC1C1OCC1O,3.10783,1.13965,0.93876,1.6041,71.87,-0.2535,0.0555,0.309,1286.1416,0.157606,-460.11515,-460.105966,-460.105022,-460.150162,33.26,-1780.9025449591,-1792.0257694931,-1802.6946775111,-1653.1059445461
gdb_54732,NC(=O)C1C2C3CC3N12,3.05188,1.43083,1.39769,2.5163,70.84,-0.2295,0.0221,0.2516,997.5727,0.136018,-417.937128,-417.929147,-417.928203,-417.969715,30.819,-1645.335500599,-1655.436512972,-1664.91942898,-1529.283986139
gdb_71217,OC12CN3C(CC13)C2=O,2.51028,2.06736,1.64636,1.1997,67.87,-0.2313,-0.027,0.2043,867.2109,0.125758,-437.842311,-437.835588,-437.834644,-437.873094,27.396,-1598.107918241,-1608.109784192,-1616.999704195,-1487.661941678
gdb_87924,CC1NC11CNC(=O)C1,4.16328,1.03095,0.93009,3.2941,76.29,-0.2406,0.0348,0.2754,1290.1902,0.160553,-419.233946,-419.225368,-419.224423,-419.267486,32.408,-1831.248847047,-1842.752342035,-1853.420622544,-1702.424386892
gdb_66883,CC12C3C=CC(C13)C2=O,2.64137,1.95985,1.39885,3.141,76.59,-0.2158,-0.0099,0.2059,949.9323,0.136449,-384.688574,-384.681236,-384.680292,-384.720114,29.091,-1786.9165912151,-1797.4223468931,-1806.905262901,-1670.8242886701
gdb_28743,c1c(oc(n1)N)CC=O,4.53399,0.87991,0.79543,2.9188,70.53,-0.2105,-0.0287,0.1818,1385.0824,0.112372,-453.989074,-453.980619,-453.979675,-454.023579,29.929,-1541.598850264,-1549.624690374,-1557.921614372,-1439.865836166
gdb_103141,CC1OC(=N)C1(O)CO,2.36517,1.49249,1.14993,2.0094,69.39,-0.2614,0.0131,0.2745,1120.3056,0.146522,-476.221278,-476.212139,-476.211195,-476.254979,34.054,-1698.894648767,-1709.156930953,-1719.232842966,-1576.652758022
gdb_33359,C#CC#CC1CCOC1,6.1136,0.65698,0.62158,0.885,91.51,-0.2414,-0.0143,0.2272,1743.612,0.135937,-384.640114,-384.631346,-384.630402,-384.674761,31.807,-1756.507505075,-1766.1159228831,-1775.598838891,-1642.3648729931
gdb_83601,CC1C2OCC2(O)C1=O,2.27689,1.72996,1.20101,0.9153,68.83,-0.2511,-0.0378,0.2133,1057.3664,0.134053,-458.94132,-458.932708,-458.931763,-458.974666,31.748,-1672.1652754031,-1681.870329597,-1691.352618096,-1556.694206768
gdb_106706,CCC12CC1(O)C1NC21,2.46468,1.46853,1.1865,1.678,79.03,-0.2253,0.0839,0.3093,1143.1894,0.170801,-403.086615,-403.077973,-403.077029,-403.119862,33.665,-1887.4014899121,-1899.7540045771,-1911.0159086,-1752.0157956531
gdb_99478,CCC(C#C)C(=N)OC,2.51777,1.05592,0.83529,2.1437,82.55,-0.259,0.0211,0.2801,1464.6833,0.167941,-403.120776,-403.11015,-403.109206,-403.157036,37.839,-1908.837824861,-1919.9453616701,-1931.207265693,-1775.3428152191
gdb_58421,CC(O)C1(C)C(C)C1C,1.87657,1.30117,1.19367,1.3884,88.81,-0.2504,0.0709,0.3214,1307.4586,0.225963,-389.487054,-389.475521,-389.474576,-389.523022,42.781,-2286.5994978791,-2301.581275254,-2315.807531793,-2119.801958098
gdb_121227,CCC1COC1COC,2.12737,1.08074,0.77266,1.4547,82.47,-0.2436,0.0697,0.3133,1563.6312,0.204218,-425.397806,-425.387263,-425.386319,-425.434817,36.948,-2094.2623417981,-2108.0876200861,-2121.1285121241,-1941.234232004
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_91926,OC1CC2OC2C(O)C1,2.47669,1.46782,1.03127,1.5859,70.28,-0.2596,0.0704,0.3299,1156.5647,0.160063,-460.152763,-460.144469,-460.143524,-460.185429,32.495,-1804.5050409761,-1816.1867485201,-1826.8550290291,-1675.236304449
gdb_106546,OCC12OC(C1O)C2=O,2.07866,1.72458,1.17391,1.0691,61.79,-0.2586,-0.0333,0.2253,1046.2762,0.110444,-494.823957,-494.81562,-494.814676,-494.857362,30.62,-1462.1857037871,-1470.2855899591,-1478.582513957,-1359.8665962831
gdb_68959,CC12CC=CC1(N2)C=O,2.42467,1.6357,1.19651,3.4292,77.96,-0.2403,-0.0268,0.2136,1076.3108,0.147264,-401.951442,-401.943206,-401.942262,-401.984018,31.643,-1802.9218357691,-1813.7520136,-1823.827925613,-1680.4860447431
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_10820,OC1CNC(=O)C=C1,3.96766,1.70599,1.41609,2.6486,63.68,-0.2488,-0.0444,0.2045,875.2959,0.121032,-399.839284,-399.832205,-399.831261,-399.870583,26.81,-1500.0564994461,-1508.94579194,-1517.243343447,-1399.061435932
gdb_5026,NC1=CNC=NC1=N,3.47421,2.34748,1.4026,5.177,70.44,-0.1852,-0.0011,0.1841,823.8058,0.110996,-374.941578,-374.934875,-374.933931,-374.972078,26.39,-1391.443476672,-1399.679532297,-1407.384087799,-1296.22024094
gdb_107836,OCC12CN3C(CC1)C23,3.2319,1.43027,1.23577,2.3367,77.24,-0.2205,0.0673,0.2878,1071.274,0.172969,-403.10589,-403.098116,-403.097172,-403.137994,31.054,-1899.496725887,-1912.393918364,-1923.655822387,-1763.393788841
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_29832,Cn1cc(nc1O)C=O,3.83116,1.11048,0.86566,6.1995,73.01,-0.2258,-0.0337,0.192,1259.4772,0.112796,-453.999389,-453.9909,-453.989956,-454.033562,29.884,-1548.0716055991,-1556.076110403,-1564.373034401,-1446.130258513
gdb_98559,OCC(=O)C12CCC1O2,3.87443,1.08019,0.92195,3.2979,70.4,-0.2662,-0.0424,0.2238,1257.4354,0.134108,-458.937271,-458.928787,-458.927843,-458.970856,31.287,-1669.6244914621,-1679.409866808,-1688.892782816,-1554.3033974781
gdb_125996,CC1CN2N=CN=C2C1,4.55954,1.26169,1.02755,3.8903,76.91,-0.2472,0.0196,0.2668,1153.6613,0.151905,-398.173856,-398.166553,-398.165609,-398.205748,28.05,-1781.613512656,-1793.0285288751,-1803.104440888,-1658.3883153081
gdb_106389,COC12CC(C1)N1CC21,3.37894,1.44576,1.27369,1.9234,78.13,-0.228,0.0902,0.3182,1063.9414,0.172367,-403.078248,-403.070658,-403.069714,-403.110215,30.802,-1882.151122109,-1895.1637762421,-1906.425680265,-1745.96221633
gdb_45833,N=C1CC=CCC(=O)N1,2.21737,1.70144,1.06207,1.4996,76.81,-0.2457,-0.0206,0.2251,1117.1126,0.137914,-418.052293,-418.044251,-418.043307,-418.085594,30.151,-1717.6025745841,-1727.665308908,-1737.148224916,-1601.9991015501
gdb_50015,N=C1OCC11NC1C=O,2.8629,1.21952,1.03753,4.389,68.75,-0.2548,-0.0375,0.2174,1152.0432,0.111815,-453.911761,-453.903727,-453.902783,-453.944963,29.117,-1493.084246947,-1501.374268346,-1509.671192344,-1390.533588622
gdb_121362,CCOC1COCC1O,3.15253,1.03366,0.85085,2.0352,74.92,-0.2463,0.0657,0.312,1410.0358,0.182543,-461.354499,-461.345087,-461.344143,-461.38976,34.554,-1930.7535766861,-1943.5108346561,-1955.365734684,-1789.7422642421
gdb_25316,C#Cc1c(ocn1)C=O,2.39342,1.58906,0.955,1.964,74.16,-0.2604,-0.0862,0.1742,1112.0772,0.07697,-435.491667,-435.484209,-435.483265,-435.524025,26.746,-1378.7608922731,-1384.7473281331,-1391.2652641161,-1296.045165929
gdb_58206,CC(O)C(C)C(N)C#N,2.69706,1.07605,0.80885,1.3969,79.89,-0.2558,0.017,0.2728,1421.9139,0.18182,-420.420817,-420.41043,-420.409485,-420.456088,38.417,-1948.1694614721,-1960.3148981671,-1972.169170686,-1807.0602576241
gdb_43294,O=C1C=CC2C3CC12N3,3.00237,1.81163,1.38265,4.0071,75.35,-0.2354,-0.062,0.1734,926.0879,0.126453,-400.664566,-400.658136,-400.657192,-400.69521,26.404,-1623.247183799,-1633.4335373961,-1642.323457399,-1512.9700071571
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_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_88642,CC1NC1C1CC(=O)O1,3.01505,1.25732,1.08871,4.5953,71.57,-0.2658,0.0152,0.2811,1151.2038,0.147875,-439.084082,-439.075689,-439.074745,-439.117746,31.21,-1749.4787767661,-1760.2098081751,-1770.285720188,-1627.4696918601
gdb_35389,N#CC1NC2C3NC2C13,4.22922,1.29948,1.18129,4.0766,72.5,-0.245,0.0222,0.2672,1031.2962,0.127821,-396.862591,-396.855994,-396.85505,-396.893769,26.343,-1586.634543685,-1596.71547577,-1605.605395773,-1476.332266683
gdb_29258,OC1=CNC(=O)NC1=N,3.21553,1.41745,0.98379,3.3142,69.41,-0.2116,-0.0219,0.1898,1097.7323,0.103146,-470.067598,-470.059901,-470.058957,-470.099745,29.393,-1442.269195636,-1449.8815073151,-1457.5854353081,-1345.433889283
gdb_30079,Cn1ccnc1OC=O,3.41786,1.19069,0.892,4.3486,70.02,-0.2257,-0.0132,0.2125,1226.9464,0.112796,-454.000817,-453.992344,-453.9914,-454.035361,28.966,-1548.967688451,-1556.982233399,-1565.279157397,-1447.259147204
gdb_114635,COC1CC2OC12CO,2.26674,1.40771,1.0062,2.6873,72.18,-0.2487,0.064,0.3127,1232.4947,0.156977,-460.102376,-460.092976,-460.092031,-460.137327,33.774,-1772.8867449931,-1783.8744275831,-1794.5427080921,-1645.0518665311
gdb_72922,CC12COC1C1CC2C1,2.49215,1.99578,1.52327,1.8267,80.58,-0.2426,0.0802,0.3228,969.279,0.185166,-387.062473,-387.055272,-387.054328,-387.093525,30.391,-2020.8563389781,-2035.002274365,-2046.857174393,-1877.715888497
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_43246,O=C1C=C2CC3OC1C23,3.68257,1.73009,1.41995,4.368,72.69,-0.235,-0.0655,0.1695,889.0296,0.113921,-420.573945,-420.567742,-420.566798,-420.60438,25.326,-1578.6526292051,-1588.0928746011,-1596.389798599,-1474.9818673151
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_68620,CC12CCC(O1)C2C#C,2.82393,1.53162,1.2178,1.6402,81.28,-0.248,0.0465,0.2945,1080.5963,0.158674,-385.84627,-385.838023,-385.837078,-385.878565,32.823,-1885.5296305651,-1897.2420860501,-1907.910366559,-1756.540135543
gdb_120015,CCOC1C(C)OC1=N,2.40255,1.1887,0.87873,1.8461,77.65,-0.2515,0.0186,0.2701,1381.581,0.169191,-440.283122,-440.273309,-440.272365,-440.318551,34.979,-1874.0355482121,-1885.6526223291,-1896.914526352,-1739.763054919
gdb_55730,CC(=O)NC1(CC1)C=O,2.99725,1.08073,0.96884,4.8005,73.82,-0.2443,-0.0246,0.2197,1288.206,0.144779,-439.118733,-439.108845,-439.107901,-439.155097,34.52,-1771.2225911251,-1781.015496579,-1791.091408592,-1650.907780519
gdb_133841,CC12C3C1C1=CC3OC21,3.40195,1.93909,1.78947,1.5564,77.86,-0.1911,-0.0845,0.1066,837.2883,0.134397,-384.515057,-384.507943,-384.506999,-384.546083,28.855,-1678.0331120621,-1688.6794297561,-1698.162345764,-1561.6182698911
gdb_115354,COC1OCC(O)C1C,2.1352,1.49572,1.20875,1.444,74.87,-0.2535,0.0676,0.3211,1168.8763,0.181298,-461.362022,-461.352075,-461.351131,-461.397199,35.776,-1935.4743268931,-1947.8958675481,-1959.750767576,-1794.410303693
gdb_115913,CCC1CC2NC2CO1,3.59129,1.11544,0.94005,2.4561,82.31,-0.2395,0.071,0.3106,1326.0875,0.196051,-404.335626,-404.327003,-404.326058,-404.36891,33.563,-2043.315513597,-2057.4570564211,-2069.904324945,-1894.5820753991
gdb_58787,CC(C)C12CC(=O)C1O2,3.30263,1.10163,1.01018,3.3669,76.09,-0.2422,-0.0256,0.2165,1254.5089,0.156681,-423.011775,-423.002701,-423.001756,-423.045755,33.926,-1852.7096548471,-1863.9025328801,-1874.570813389,-1724.5214888181
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_77840,OC1C2C(C#N)C1C2=O,3.44819,1.33181,1.09501,2.7221,67.21,-0.2668,-0.0253,0.2415,1048.2398,0.100442,-436.646451,-436.638832,-436.637888,-436.678501,28.614,-1475.5466254151,-1483.209137814,-1490.913065807,-1379.2666645271
gdb_108843,CC1CC(=O)C(CO)=C1,2.25053,1.29919,0.86934,2.2049,79.73,-0.2358,-0.0372,0.1986,1341.8704,0.158345,-423.066192,-423.056822,-423.055878,-423.101019,33.916,-1886.8568121001,-1897.863947469,-1908.5328554871,-1759.200146194
gdb_82025,CC1(C=O)C2CC2C1O,2.26819,1.45858,1.38689,1.5568,75.44,-0.2474,-0.0244,0.2229,1070.937,0.157263,-423.003373,-422.994238,-422.993294,-423.037248,34.053,-1847.4373242291,-1858.591924213,-1869.260832231,-1719.183269755
gdb_62821,CC1(O)C2CC1(O2)C#N,2.38189,1.54429,1.36551,4.3816,70.43,-0.2769,-0.0143,0.2626,1015.7957,0.122922,-437.82839,-437.820338,-437.819394,-437.860774,31.075,-1589.3723654521,-1598.540271942,-1607.430191945,-1479.9310307981
gdb_35122,N#CC1C=CCNC=N1,2.31933,1.63153,1.44335,4.9641,74.08,-0.2359,-0.0189,0.217,987.0237,0.1268,-396.93414,-396.926105,-396.925161,-396.966902,29.633,-1631.5321851261,-1640.7107592691,-1649.600679272,-1522.22388238
gdb_44544,O=C1CC2C3CC3N2C1,3.49875,1.42204,1.32074,2.5836,74.31,-0.2163,-0.0224,0.1938,1009.9222,0.14907,-401.926336,-401.919248,-401.918304,-401.958471,28.459,-1787.1675948151,-1798.7181529781,-1808.794064991,-1664.45507232
gdb_128272,CNc1nc(nn1C)O,2.41969,1.46372,0.92368,4.3791,71.96,-0.201,0.0379,0.2389,1235.359,0.137057,-451.353414,-451.344197,-451.343253,-451.38766,32.586,-1609.007749571,-1618.331905802,-1627.81482181,-1493.381058704
gdb_102842,CCC(CC#N)NC=O,2.04834,1.20343,0.83901,5.7631,77.0,-0.2613,0.0194,0.2807,1390.9965,0.158011,-419.255356,-419.245065,-419.244121,-419.291942,35.531,-1844.683814737,-1855.1123868081,-1865.7812948261,-1717.7707469961
gdb_116954,COCC#CCC(C)O,4.47724,0.52499,0.48391,1.4049,85.95,-0.2432,0.0364,0.2796,2283.0799,0.178928,-424.184649,-424.17329,-424.172346,-424.223464,38.987,-1960.847025799,-1972.383151255,-1984.238051283,-1822.321904013
gdb_90879,CC1CC2C3CC(O3)C12,3.13068,1.61767,1.42709,1.6367,80.81,-0.2428,0.0818,0.3246,1012.8114,0.18515,-387.060456,-387.053235,-387.052291,-387.091701,30.275,-2019.5906533251,-2033.7240385321,-2045.57893856,-1876.5713120811
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_64515,OC1(C2CO2)C2COC12,4.40316,1.11288,1.09307,2.0572,68.66,-0.2345,0.0601,0.2946,1140.5777,0.135053,-458.877482,-458.869668,-458.868724,-458.909854,30.059,-1632.1063558611,-1642.312162237,-1651.795078245,-1516.02409346
gdb_61040,CN(C=O)C1CNC1=O,2.69151,1.214,0.97649,5.6935,71.29,-0.2491,0.0104,0.2596,1223.1209,0.135615,-455.180007,-455.170862,-455.169918,-455.214949,31.859,-1661.068406247,-1670.438370635,-1679.921286643,-1546.23865181
gdb_57389,CC(C)(O)C12CC1CC2,2.66573,1.31246,1.20877,1.3553,84.99,-0.248,0.0668,0.3148,1193.5017,0.204299,-388.270457,-388.260827,-388.259883,-388.30423,37.992,-2151.0255509201,-2165.424372434,-2178.465264472,-1996.221590656
gdb_67271,OC12C3NC1C1C3OC21,2.70821,2.24162,1.74874,2.2742,65.74,-0.2243,0.0634,0.2877,815.1184,0.126877,-437.800692,-437.794697,-437.793753,-437.830675,25.741,-1571.9916211701,-1582.4503136731,-1591.340233676,-1461.043637407
gdb_92101,OC1CN2CC2CC=C1,2.33483,1.76985,1.28894,2.5675,80.28,-0.2129,0.0068,0.2197,1050.8649,0.172661,-403.112969,-403.104798,-403.103854,-403.145285,32.308,-1903.938862098,-1916.5869335021,-1927.848837525,-1767.96895696
gdb_120400,CCCC1OC(=O)C1C,3.03759,0.88943,0.76516,4.1232,79.34,-0.2672,0.0139,0.2812,1571.2311,0.181273,-424.270383,-424.260458,-424.259513,-424.305942,35.516,-2014.6458824051,-2027.0818557671,-2038.9361282861,-1874.077591315
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_77379,CC1C2(C)C3N2CC13O,2.43655,1.67222,1.33265,2.1581,78.28,-0.2236,0.0629,0.2865,1060.2636,0.169286,-403.088832,-403.079829,-403.078884,-403.121957,34.547,-1888.7926773651,-1900.9186612811,-1912.179937795,-1753.3304270081
gdb_50564,O=CC1CCC2CC1O2,3.15155,1.32599,1.17483,3.686,74.5,-0.2379,-0.0194,0.2185,1101.4277,0.160864,-423.02638,-423.018641,-423.017697,-423.059345,29.704,-1861.8744237921,-1873.90502634,-1884.573934358,-1733.0493361281
gdb_80189,CN1C2C(O)C2OC1=O,2.48467,1.75019,1.44212,4.1074,64.31,-0.2387,0.0494,0.2881,955.3016,0.124397,-475.040174,-475.031996,-475.031052,-475.073098,29.844,-1585.592878745,-1594.681091592,-1603.571011595,-1476.234375279
gdb_87654,CN1CC11CC(=O)C1O,2.60582,1.34446,1.14651,4.4246,73.25,-0.2297,-0.0293,0.2004,1135.9083,0.145558,-439.049167,-439.040385,-439.039441,-439.082605,33.117,-1727.5693000311,-1738.0562304391,-1748.132142452,-1605.418398091
gdb_71168,OC12CN3C(C13)C21CC1,2.6547,1.85703,1.47376,2.3682,75.28,-0.2312,0.0582,0.2894,947.5783,0.147902,-401.857909,-401.850596,-401.849652,-401.889142,30.137,-1744.229036472,-1755.63840511,-1765.714317123,-1620.950500859
gdb_67095,OC12C3CC11C=CC2C31,2.7122,2.13221,1.77857,1.3562,76.31,-0.2111,0.0069,0.218,846.5585,0.136617,-384.580634,-384.57403,-384.573086,-384.611019,28.098,-1719.183269755,-1730.149617039,-1739.632533047,-1602.366194315
gdb_7477,CC1(CCC1)CC=O,4.29963,1.1924,1.14952,2.8207,75.2,-0.2443,-0.0198,0.2245,1124.8169,0.175492,-349.008859,-349.000083,-348.999138,-349.042635,32.212,-1891.0611224,-1903.3295508591,-1914.591454882,-1758.7571248401
gdb_119783,CCCC1=CC2CC1O2,4.35129,0.87251,0.84118,2.0112,84.18,-0.2238,0.0088,0.2326,1483.9519,0.182883,-387.049567,-387.041001,-387.040057,-387.083486,32.75,-2012.7577078241,-2026.0470934261,-2037.901993454,-1871.4163256461
gdb_6215,CC1OC(C)(C)C=C1,3.51064,1.61186,1.5001,1.2681,77.05,-0.23,0.0186,0.2486,983.3882,0.175249,-349.026385,-349.017694,-349.01675,-349.059105,33.153,-1902.058845134,-1914.380611858,-1925.64314339,-1769.09219807
gdb_2967,O=CC(=O)C1CO1,3.77145,2.72206,1.7771,1.3167,48.39,-0.2586,-0.1017,0.157,669.6678,0.076098,-380.372123,-380.365414,-380.364469,-380.403315,22.428,-1123.370376854,-1128.937009193,-1134.86257668,-1051.5438141871
gdb_12800,CC12CC1OC=NC2,3.58814,2.10145,1.61583,2.087,67.99,-0.2415,0.0284,0.2698,833.7653,0.143575,-363.863098,-363.856036,-363.855092,-363.894113,27.331,-1651.333231621,-1662.0109247651,-1671.494468282,-1537.045017451
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_51057,O=CCC12C3C4C1N4C23,4.64189,1.07754,1.02651,2.8097,71.72,-0.2213,-0.029,0.1922,1157.9149,0.122855,-400.625326,-400.617887,-400.616943,-400.658321,27.761,-1598.623730639,-1608.176927655,-1617.066847658,-1489.8218276561
gdb_95015,CC1CCC2C3OC3C12,2.47353,1.82612,1.39741,1.7038,80.26,-0.2432,0.078,0.3212,1023.1906,0.184473,-387.067191,-387.059511,-387.058567,-387.099083,31.176,-2023.81692644,-2037.6622850161,-2049.517185044,-1881.2035835191
gdb_92796,CC1CN=C(NC=O)O1,4.49483,0.96118,0.84399,4.5751,72.47,-0.2402,-0.0082,0.232,1358.8134,0.136314,-455.192457,-455.183715,-455.182771,-455.227253,30.843,-1668.880893297,-1678.5037438121,-1687.98665982,-1553.959522546
gdb_60020,CC(O)CC(C)CC=O,2.94489,0.71966,0.66328,3.6564,83.51,-0.2455,-0.0166,0.2289,1789.9575,0.201813,-425.444362,-425.432966,-425.432021,-425.482261,40.313,-2123.4766508021,-2136.7666639131,-2149.806928442,-1971.0057690001
gdb_44270,O=C1OC2C1NCC2=O,3.24903,1.49714,1.22057,2.7539,61.28,-0.2497,-0.0562,0.1935,977.1975,0.102122,-473.849151,-473.84208,-473.841136,-473.881158,26.248,-1466.0668469521,-1474.072606774,-1481.776534767,-1369.5038795051
gdb_87429,OC1CC11C2C3OC1C23,3.5158,1.40144,1.33096,2.3327,71.72,-0.2285,0.0671,0.2957,1004.7572,0.135537,-421.720095,-421.712885,-421.711941,-421.751612,29.073,-1670.0204496411,-1680.6058989621,-1690.08881497,-1553.6576907171
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_10657,CCC1(OC1C)C=O,2.7243,1.66846,1.27481,2.5735,69.45,-0.2528,-0.034,0.2188,1031.1147,0.150699,-384.941902,-384.932821,-384.931876,-384.975751,32.251,-1712.7117694381,-1723.011074655,-1733.086986668,-1593.568518135
gdb_124575,CC(C)Cc1nnon1,4.12647,0.90481,0.867,2.9548,73.45,-0.3112,-0.068,0.2432,1392.4382,0.146046,-435.227862,-435.218913,-435.217969,-435.262798,31.961,-1678.8269109471,-1689.208419843,-1699.284331856,-1557.255827323
gdb_49204,C1C=CC=C(CO1)C=O,3.37007,1.20991,0.91961,4.1361,84.88,-0.2394,-0.077,0.1624,1226.8348,0.136655,-421.842208,-421.834297,-421.833353,-421.875084,29.492,-1746.6474561581,-1756.79302167,-1766.275937678,-1631.1374819651
gdb_64065,CC1(C)COC(=N)C1=O,2.52205,1.53437,1.213,4.4069,74.18,-0.2534,-0.0674,0.186,1087.6322,0.146764,-439.122205,-439.113301,-439.112357,-439.155693,33.034,-1773.4013023731,-1783.811676683,-1793.887588696,-1651.281775883
gdb_100908,NCC(C#N)C(O)CO,2.47716,1.03051,0.75952,2.6884,72.22,-0.2457,0.0317,0.2774,1467.7026,0.158358,-456.341201,-456.330696,-456.329751,-456.377037,37.212,-1761.876472079,-1772.170129715,-1782.838410224,-1634.236748916
gdb_88587,CC1C(C)N1C1CC1O,2.60881,1.14631,0.9861,3.2405,83.59,-0.2181,0.0775,0.2956,1327.6835,0.192558,-404.299445,-404.289631,-404.288687,-404.334295,37.085,-2020.611610468,-2034.005790073,-2046.453686106,-1872.860851364
gdb_111408,CCC1C2CC2C1CC,2.50566,1.12827,0.89985,0.1999,92.44,-0.2477,0.0871,0.3348,1456.0648,0.228942,-352.336775,-352.326817,-352.325873,-352.371814,37.886,-2328.973925631,-2344.9446571901,-2359.171541238,-2161.849453661
gdb_12545,CC1OCCN=CO1,3.53821,1.9649,1.34181,1.6312,66.31,-0.2435,0.0164,0.26,916.1128,0.143111,-401.007644,-401.000186,-400.999241,-401.039431,27.815,-1605.3612947721,-1615.789866843,-1625.272782851,-1491.301493878
gdb_100359,CC(CN)(NC=O)C#N,2.12333,1.30738,1.16049,5.9325,73.44,-0.2593,0.009,0.2683,1179.5931,0.147164,-435.298701,-435.288838,-435.287894,-435.333388,35.475,-1723.279020998,-1733.086986668,-1743.162898681,-1601.551687633
gdb_12534,CC1CCC=CCO1,3.18923,1.84491,1.24658,1.1674,77.06,-0.2405,0.0222,0.2627,1014.3951,0.178005,-349.01223,-349.004216,-349.003272,-349.044758,30.607,-1893.176455239,-1905.9230455561,-1917.185577088,-1760.0893264471
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_109064,OCC1=CC2CC3C1N23,4.06249,1.21286,1.09685,2.3973,76.3,-0.2076,0.0124,0.22,1135.3144,0.149086,-401.898054,-401.890501,-401.889557,-401.930311,29.408,-1769.4203852771,-1780.679151755,-1790.755063768,-1646.78441888
gdb_64944,CC1(CO1)C#CCC#N,3.99515,0.66575,0.64061,2.7539,78.78,-0.27,0.0028,0.2728,1743.1366,0.121828,-400.710403,-400.700904,-400.69996,-400.746831,32.942,-1652.0103138321,-1660.270842308,-1669.160762311,-1545.362649246
gdb_121527,[NH3+]CCCC#CC([O-])=O,2.8159,0.98014,0.7516,7.8809,77.22,-0.2538,-0.0174,0.2364,1473.3073,0.147729,-439.086971,-439.077398,-439.076454,-439.12211,33.98,-1751.2916502671,-1761.2822210561,-1771.3581330691,-1630.2081411361
gdb_22217,CC(=NO)C(O)CC#C,3.45814,0.8521,0.72399,1.5327,77.8,-0.2527,-0.0011,0.2515,1536.4601,0.143106,-439.008658,-438.998,-438.997056,-439.045098,37.887,-1702.1495379501,-1711.459261474,-1721.535173487,-1581.882418028
gdb_33005,CCOc1cnccn1,5.18435,0.9624,0.82002,1.7792,79.5,-0.2394,-0.0405,0.1989,1383.1361,0.137485,-418.061982,-418.053953,-418.053009,-418.095236,29.329,-1723.682509285,-1733.753401226,-1743.236317234,-1608.0495433281
gdb_64301,CC1(O)CCC=C1C#N,2.32331,1.53079,1.1497,3.864,80.0,-0.266,-0.0432,0.2228,1117.6707,0.147249,-401.987197,-401.978316,-401.977372,-402.020661,33.381,-1825.358420064,-1835.78385459,-1845.859766603,-1703.47985703
gdb_112629,CC1=C(C)CC(CO)C1,2.61874,1.0769,0.86108,1.2791,89.21,-0.2145,0.0397,0.2542,1449.2469,0.204758,-388.317031,-388.306763,-388.305819,-388.352221,37.971,-2180.2511550861,-2194.2496258581,-2207.290517896,-2026.3363750751
gdb_86823,NC(=O)CC1CC(O)C1,4.2498,0.72359,0.71607,2.9231,76.02,-0.2433,0.0343,0.2776,1629.7719,0.169562,-440.309517,-440.299273,-440.298329,-440.34737,36.177,-1890.5986482671,-1901.945266005,-1913.207170028,-1757.8472367901
gdb_85503,CC1NC(=O)NC1C=O,2.51288,1.43051,1.07574,4.8304,68.76,-0.2477,-0.0456,0.2021,1125.0005,0.136265,-455.202978,-455.194351,-455.193407,-455.236614,31.585,-1675.482915486,-1685.177929536,-1694.660845544,-1559.833634295
gdb_65993,CC1(NCC1=O)C1CO1,2.49024,1.37999,1.29613,2.4721,71.92,-0.2441,-0.0266,0.2175,1087.5101,0.145883,-439.053654,-439.044707,-439.043762,-439.087764,32.532,-1730.384932914,-1740.7683243371,-1750.843608841,-1608.655717022
gdb_78647,CC1C2C3C1C(=O)C23C,2.93838,1.49497,1.15141,3.4114,79.96,-0.2309,0.0134,0.2443,1118.4984,0.15845,-385.872339,-385.863982,-385.863038,-385.904913,32.225,-1901.8881626861,-1913.5315921811,-1924.200500199,-1773.0737426751
gdb_131363,c1c[nH]c2c1c(n[nH]2)O,3.55639,1.61127,1.10962,3.4701,69.37,-0.1936,0.0337,0.2273,998.1335,0.104529,-432.891054,-432.884092,-432.883148,-432.922042,27.564,-1468.162099503,-1476.236257806,-1483.940185799,-1370.855533891
gdb_6539,COC1(C)CC1(C)O,3.11629,1.65967,1.33803,1.6159,72.08,-0.2393,0.0772,0.3165,1016.1615,0.173229,-386.11928,-386.109543,-386.108599,-386.15283,36.065,-1823.6754409261,-1835.340205727,-1846.602737259,-1690.9736026601
gdb_133819,C1CC23OC4C2C=C1C34,2.79714,1.73845,1.15764,2.4988,79.82,-0.2163,-0.0311,0.1852,1036.0292,0.137415,-384.728977,-384.721804,-384.72086,-384.760968,28.158,-1812.269837342,-1822.879132005,-1832.362048013,-1696.460541356
gdb_51087,N=COC12CN(C1)CC2,4.22557,1.06196,1.01573,2.7239,77.23,-0.2351,0.0172,0.2523,1227.1499,0.16126,-419.165538,-419.157701,-419.156757,-419.198582,30.143,-1788.3222113751,-1800.290690532,-1810.95959855,-1659.186506756
gdb_40402,C1CC1C12CC1N=CO2,3.58665,1.35978,1.20139,1.7399,75.35,-0.2419,0.0162,0.2581,1075.2346,0.149019,-401.929825,-401.922411,-401.921466,-401.962001,29.207,-1789.3569737161,-1800.7029639451,-1810.778248449,-1666.6701790901
gdb_120800,COCC1CN1CC#N,2.85017,0.93229,0.78321,6.0057,77.8,-0.2458,0.0321,0.2779,1484.6588,0.157962,-419.167832,-419.15811,-419.157166,-419.203446,33.955,-1789.761717021,-1800.547341713,-1811.216249731,-1662.2387105321
gdb_71802,OC12CN3C4CC3C1C24,3.80193,1.70447,1.55689,1.3938,73.31,-0.2335,0.0727,0.3062,894.2897,0.150953,-401.910663,-401.904402,-401.903458,-401.940765,27.307,-1777.332646258,-1789.402154364,-1799.478066377,-1653.344397966
gdb_26037,CC(C#N)C1=NC=CN1,3.2228,1.28844,0.96534,1.1708,74.61,-0.2326,0.0157,0.2484,1177.4921,0.126213,-396.989046,-396.980825,-396.979881,-397.022903,29.815,-1665.98619428,-1675.048051749,-1683.937971752,-1557.365013889
gdb_128159,CNc1c(cnn1C)O,1.97963,1.8501,1.02147,1.7157,76.05,-0.1954,0.0309,0.2263,1167.3356,0.148027,-435.267264,-435.257657,-435.256712,-435.302091,33.821,-1703.5520205651,-1713.520628539,-1723.595913043,-1581.91253846
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_62398,OC1(C#C)C2CC1OC2,2.59973,1.80363,1.35385,0.7512,73.74,-0.2325,0.0311,0.2636,971.5037,0.135475,-421.756999,-421.749223,-421.748278,-421.788769,31.222,-1693.1780417771,-1703.4083210041,-1712.890609503,-1576.9740426301
gdb_64134,CC1(C)COC(O1)C#C,2.96989,1.29298,1.14427,1.4652,76.3,-0.2586,0.0335,0.2921,1155.5618,0.156875,-422.997263,-422.988017,-422.987073,-423.031403,34.848,-1843.603244239,-1854.688190724,-1865.3570987421,-1715.51547965
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_19830,OC1CN2C3CC3C12,3.57109,2.23422,1.88043,1.4105,66.89,-0.2146,0.0562,0.2707,768.6908,0.143555,-363.777006,-363.77046,-363.769516,-363.80729,26.575,-1597.309726793,-1608.3112145811,-1617.794758098,-1482.562803544
gdb_21905,OC1=NOC(=N)C=N1,5.79704,1.70002,1.31453,1.0106,57.57,-0.2517,-0.0969,0.1548,830.774,0.072829,-430.691831,-430.685582,-430.684637,-430.722465,23.139,-1110.662692095,-1116.517351065,-1122.442291043,-1035.376044802
gdb_129454,c1([nH]c(=O)on1)C(=O)N,4.53572,1.11582,0.89552,4.287,57.82,-0.27,-0.0649,0.2051,1165.7473,0.07825,-505.998929,-505.991289,-505.990345,-506.03155,27.575,-1262.845547266,-1268.715893961,-1275.233829944,-1179.422618279
gdb_28100,CC1=Cc2c(nc[nH]2)C1,4.99156,1.21856,0.99141,3.1077,84.17,-0.1838,-0.0034,0.1804,1170.1229,0.138527,-380.920776,-380.91334,-380.912396,-380.952422,29.051,-1771.7503261941,-1782.1939584811,-1791.676874489,-1655.3643494371
gdb_96677,C[NH+]=C(N)CCC([O-])=O,4.48305,0.78358,0.69757,8.893,74.55,-0.2328,0.0111,0.244,1598.4176,0.158753,-456.399822,-456.389867,-456.388923,-456.435792,34.937,-1798.661677168,-1809.300464754,-1819.969372772,-1671.106040211
gdb_84434,CC1C=CC2(C)CC12O,2.49729,1.62117,1.21984,1.1979,83.81,-0.2232,0.0205,0.2437,1117.6529,0.181317,-387.092962,-387.083763,-387.082819,-387.125998,36.064,-2039.9884608791,-2052.8806332841,-2064.735533312,-1898.0929882541
gdb_40239,C1CC11COCC2OC12,2.79701,1.62346,1.24307,1.1436,75.09,-0.2505,0.0807,0.3312,1047.8708,0.160826,-422.994516,-422.987048,-422.986104,-423.026298,29.909,-1841.879477016,-1854.0801345031,-1864.7490425211,-1712.312046205
gdb_1255,CC(=O)NC=NC,8.68692,1.1934,1.06309,2.0056,64.97,-0.247,-0.0115,0.2355,1089.4461,0.123635,-341.878745,-341.870435,-341.869491,-341.912175,27.814,-1416.395744548,-1424.511945954,-1432.81012497,-1319.127456985
gdb_11537,CCC(=O)CC1CN1,4.07514,1.13484,0.95358,2.5118,72.13,-0.2416,-0.0148,0.2268,1250.9332,0.164254,-365.056366,-365.04727,-365.046326,-365.091533,31.906,-1772.2680211191,-1783.446466445,-1794.116001972,-1647.214262545
gdb_24446,c1[nH]c2c(n1)NCCO2,3.50524,1.66652,1.16965,3.0931,70.43,-0.1767,0.0436,0.2203,996.9594,0.128917,-434.090404,-434.083598,-434.082653,-434.121457,27.213,-1592.913398739,-1602.8625539341,-1611.751846428,-1482.27665944
gdb_6534,CCC1(C)CC1(C)O,3.12141,1.50103,1.23786,1.2928,78.79,-0.2446,0.0728,0.3174,1103.8271,0.197515,-350.201487,-350.191572,-350.190628,-350.235257,37.48,-2011.594306138,-2024.9251073341,-2037.373630876,-1865.915581752
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_17813,CC(O)C1C2CC1O2,4.1182,1.41922,1.29878,1.5142,67.66,-0.2349,0.0677,0.3026,1000.4965,0.15289,-384.86118,-384.853398,-384.852454,-384.89345,29.681,-1662.05798794,-1673.172427348,-1683.24896687,-1541.923899926
gdb_35302,C#CC1CC2(CN12)C#N,5.75436,0.99556,0.93227,4.414,77.87,-0.2639,-0.0159,0.248,1210.5942,0.112103,-379.598921,-379.590945,-379.59,-379.631486,29.997,-1570.1260369131,-1578.4537088521,-1586.750005341,-1467.6877026991
gdb_102401,CCC(CO)(CO)C=O,1.87502,1.3842,1.03893,2.8001,74.41,-0.2524,-0.0344,0.2181,1262.9197,0.179922,-461.362847,-461.352174,-461.35123,-461.398443,38.581,-1935.9920218181,-1947.957990939,-1959.812890967,-1795.190924889
gdb_4268,Cc1[nH]ccc(=O)n1,3.79666,1.95936,1.30291,7.485,66.61,-0.2266,-0.0207,0.2059,887.9444,0.108828,-378.788913,-378.781852,-378.780908,-378.820498,25.87,-1456.519925026,-1464.531959938,-1472.23651544,-1362.337726725
gdb_105969,CCC12C3C1C1(C)C2N31,4.27322,1.12393,1.11287,1.9626,82.61,-0.2051,0.0737,0.2788,1220.7118,0.169578,-365.903628,-365.89511,-365.894166,-365.936618,32.86,-1909.2513532921,-1921.6823065821,-1932.944210605,-1773.9604128921
gdb_79266,CC1C2C3CC1(C=O)C23,2.52406,1.59546,1.27626,2.9189,79.63,-0.2473,-0.0284,0.219,1059.1303,0.158869,-385.851388,-385.84333,-385.842386,-385.884133,31.158,-1888.7412216271,-1900.5722763131,-1911.241184331,-1760.0341056551
gdb_15040,C1CC1N(C=O)C=O,2.64764,1.83669,1.18787,3.3417,64.11,-0.2655,-0.0409,0.2246,986.7854,0.118305,-399.823482,-399.815728,-399.814784,-399.856208,27.533,-1490.140602228,-1498.606326147,-1506.903877654,-1390.040994057
gdb_70932,CC12CC3(CCOC13)O2,3.51659,1.48364,1.28357,1.1588,75.82,-0.2348,0.0624,0.2972,1041.5987,0.159034,-422.937933,-422.930188,-422.929244,-422.969863,30.842,-1806.3731352691,-1818.3999727631,-1829.068880781,-1676.89857579
gdb_128426,CNCc1nc(on1)N,4.98208,0.90276,0.82765,3.1769,70.75,-0.2203,0.008,0.2283,1397.536,0.137143,-451.323887,-451.315043,-451.314098,-451.357992,32.017,-1590.479291328,-1600.037508416,-1609.519796915,-1474.764121692
gdb_130669,O=C1N=NON=C1C#N,2.30075,0.85927,0.81461,2.7369,60.64,-0.2671,-0.122,0.1451,1391.0653,0.034898,-483.643747,-483.63305,-483.632106,-483.684494,30.516,-1028.379946961,-1029.666340411,-1034.405288379,-970.060515519
gdb_75426,CC1=CCNC(=O)OC1,3.20186,1.27278,0.97433,4.3492,74.98,-0.2498,0.0081,0.258,1211.3809,0.148566,-439.128417,-439.119789,-439.118845,-439.162672,31.704,-1777.2993882811,-1787.8829550751,-1797.9588670881,-1655.661161194
gdb_6186,CC1(CCC(=O)C1)C,3.51941,1.5165,1.40766,2.8792,74.29,-0.2343,-0.0122,0.2222,997.3116,0.176309,-349.052602,-349.044282,-349.043338,-349.084961,32.286,-1918.510248587,-1931.0648211501,-1942.327352682,-1785.3170707741
gdb_16702,CC1CC2OC1C2O,3.59827,1.81707,1.58786,1.6008,66.38,-0.252,0.0834,0.3354,879.4793,0.155141,-384.917048,-384.910002,-384.909058,-384.947896,28.248,-1697.1156607521,-1708.6919467841,-1718.768486306,-1576.0892549401
gdb_79353,CC1C2C3OC1COC23,2.824,1.76141,1.60288,1.3322,72.94,-0.2193,0.0804,0.2997,939.4558,0.161762,-423.014981,-423.007914,-423.006969,-423.0462,28.774,-1854.721448701,-1867.1737372971,-1877.8420178061,-1724.800730323
gdb_131357,C(=N)Nc1[nH]nc(n1)O,5.72409,1.01332,0.86091,5.4926,67.5,-0.2152,-0.0119,0.2033,1242.861,0.104215,-466.223583,-466.215999,-466.215055,-466.255775,28.34,-1379.276077162,-1386.958669849,-1394.662597842,-1282.108818548
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_11105,CN=C1CC(O1)C#C,5.80388,1.15726,1.06515,1.8745,71.46,-0.2533,0.0097,0.2631,1113.0377,0.117007,-362.619302,-362.611101,-362.610157,-362.652453,28.972,-1498.691667371,-1506.8775222761,-1515.175073783,-1399.114774197
gdb_6632,CC#CCOC(C)C,5.79004,0.72797,0.67815,0.7869,81.87,-0.2394,0.0443,0.2836,1729.4536,0.173198,-348.978327,-348.96771,-348.966766,-349.015936,35.867,-1871.902017612,-1883.0152020021,-1894.277733534,-1742.0032620491
gdb_74590,CC1=NC2C3C2C(=N)N13,2.60914,2.11998,1.43385,1.8601,73.86,-0.2416,-0.0239,0.2176,916.2721,0.125508,-396.893266,-396.886241,-396.885297,-396.924548,27.786,-1605.88338226,-1615.695740493,-1624.585660496,-1495.646366194
gdb_19390,O=C1C2OC2C11CN1,3.24271,2.34989,1.62005,1.3431,59.14,-0.2484,-0.0401,0.2083,768.9356,0.095139,-398.531513,-398.525027,-398.524083,-398.562211,24.198,-1307.2700469211,-1314.754346764,-1321.865906261,-1219.26881227
gdb_3572,CC1C2C3CC3C12,4.57747,2.74128,2.30202,0.2625,66.53,-0.2034,0.0798,0.2833,662.318,0.149164,-272.500426,-272.494115,-272.493171,-272.530253,25.219,-1612.881362628,-1624.0309425401,-1633.515113566,-1500.853435876
gdb_42534,O=C1C2C3C(C#C)N2C13,5.93117,1.09127,1.03039,3.241,73.8,-0.2551,-0.0307,0.2244,1109.6201,0.099779,-399.418148,-399.411073,-399.410129,-399.449736,27.329,-1468.960290951,-1476.964795755,-1484.668723748,-1372.646444577
gdb_111766,COC1C2CCC12CO,1.91488,1.5798,1.0928,1.0279,79.0,-0.2377,0.0587,0.2964,1211.2778,0.181642,-424.178117,-424.168533,-424.167588,-424.212705,35.172,-1956.7481370111,-1969.3980909421,-1981.252363461,-1815.5705346821
gdb_15691,COC1CCCC1=O,3.39074,1.73633,1.22467,2.375,68.24,-0.2223,-0.022,0.2003,1002.7684,0.153499,-384.962499,-384.954391,-384.953447,-384.995395,29.562,-1725.636572311,-1736.5464437851,-1746.622983307,-1605.895304931
gdb_109609,CCC1C(N)C1(N)C#N,2.47568,1.08538,0.96727,4.9492,81.38,-0.2288,0.028,0.2567,1341.2496,0.170686,-399.318291,-399.307962,-399.307017,-399.353623,37.529,-1871.905155157,-1883.19843463,-1894.459711144,-1737.4676269971
gdb_16222,C1CC12C(=O)OCO2,3.20011,2.41171,1.57347,2.9075,58.0,-0.2602,0.0007,0.2609,790.2252,0.107595,-419.697978,-419.691287,-419.690343,-419.729036,24.738,-1423.656651187,-1431.900864429,-1439.605419931,-1329.247922137
gdb_123844,c1nc2n(n1)C=CCC2,3.71191,1.66853,1.18533,3.2055,76.66,-0.2324,-0.0264,0.206,991.2068,0.129062,-396.977183,-396.970684,-396.96974,-397.008087,25.618,-1658.542055013,-1668.68448298,-1677.574402983,-1548.067840545
gdb_38853,C1OC2OC1CC1NC21,2.91304,1.90618,1.57887,2.4848,69.27,-0.2427,0.0701,0.3127,896.4517,0.151889,-439.067967,-439.061497,-439.060552,-439.098638,26.751,-1739.3664692311,-1751.304200447,-1761.379484951,-1615.479249888
gdb_79385,OC1C2C3OC2(C#C)C13,3.43079,1.37484,1.11776,2.6345,72.23,-0.2356,0.0104,0.246,1058.5649,0.110568,-420.486103,-420.478565,-420.477621,-420.517956,29.62,-1523.5309836271,-1532.133504508,-1540.430428506,-1420.7500294991
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_57886,CC1(CC1)C(=O)N(C)C,2.54329,1.26549,1.07629,3.3131,84.13,-0.2331,0.031,0.2642,1266.7781,0.192379,-404.365912,-404.355384,-404.354439,-404.401405,38.103,-2062.320251171,-2075.26638935,-2087.713657874,-1914.972980354
gdb_36363,C#CCC1OC1C1CN1,3.92601,0.91839,0.8531,1.9869,77.87,-0.2495,0.0481,0.2975,1387.0919,0.146523,-401.859937,-401.851033,-401.850089,-401.89434,32.767,-1745.5016247241,-1755.912626543,-1765.988538556,-1624.212292641
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_74188,NC1=CC(=O)CC2OC12,2.45546,1.67286,1.08612,5.0973,74.88,-0.2233,-0.0352,0.1881,1075.941,0.12541,-437.906766,-437.899113,-437.898169,-437.938952,29.784,-1638.554010836,-1647.972293417,-1656.86221342,-1528.9884294
gdb_127548,CN1N=CC(=N)N=C1C,3.10084,1.46753,1.0087,5.1673,82.72,-0.2187,-0.0399,0.1788,1153.5788,0.136892,-414.198993,-414.19047,-414.189526,-414.232655,30.999,-1648.783035045,-1658.543310031,-1668.026226039,-1533.045902594
gdb_112479,CCC1OC(=NC)C1C,2.38538,1.13183,0.84904,2.2699,86.06,-0.243,0.0349,0.278,1467.5572,0.192542,-404.359924,-404.349431,-404.348487,-404.395967,37.189,-2058.562727279,-2071.530828273,-2083.978724306,-1911.560586412
gdb_94309,OC1COC11CC(=O)C1,3.21372,1.20651,1.03452,4.1999,68.95,-0.2362,-0.0206,0.2156,1161.7554,0.133341,-458.944268,-458.935706,-458.934762,-458.978256,31.716,-1674.0151719351,-1683.751601579,-1693.234517587,-1558.946964078
gdb_107508,COC12CC1OC2=NC,2.52732,1.40508,1.00438,1.6483,75.97,-0.2456,0.0199,0.2655,1219.6051,0.14539,-439.031501,-439.022275,-439.021331,-439.065967,32.899,-1716.4837260371,-1726.692042449,-1736.767954462,-1594.9779033491
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_95618,OC1COCC(=O)C1=O,2.14863,1.82549,1.17764,2.9441,62.33,-0.243,-0.0957,0.1472,1025.3309,0.111414,-494.905477,-494.897217,-494.896273,-494.939454,29.732,-1513.3402374671,-1521.4884418321,-1529.78536583,-1411.3800651111
gdb_25335,c1c(ocnc1=O)C=O,4.14995,1.18301,0.92058,2.0962,65.93,-0.2693,-0.1083,0.161,1136.2177,0.077731,-472.670311,-472.663182,-472.662238,-472.702569,25.33,-1354.1857573061,-1360.378016118,-1366.895952101,-1271.15125639
gdb_97677,C1C(CO1)(C#CCO)O,3.49914,0.73556,0.69632,3.3982,74.48,-0.249,0.0145,0.2635,1646.8041,0.133122,-458.888461,-458.878513,-458.877569,-458.925191,34.129,-1638.9957771721,-1647.862479342,-1657.34539535,-1525.648198993
gdb_81887,CC1C(O)C2NC12C=O,3.11653,1.26115,1.0565,1.3614,73.76,-0.2511,-0.0414,0.2097,1156.5482,0.146859,-439.054234,-439.045559,-439.044614,-439.08747,32.494,-1730.7488881341,-1741.302962005,-1751.378246509,-1608.471229376
gdb_58150,CC(C)C(C)C#CC#C,3.30414,0.74183,0.62781,1.2353,101.94,-0.2392,-0.0081,0.2311,1804.906,0.178883,-349.916166,-349.905204,-349.90426,-349.952355,40.069,-2065.723232478,-2077.5097340251,-2089.364634053,-1926.0623194021
gdb_23212,ON=C1CC(O)C11CN1,2.54695,1.31104,0.95155,2.2307,74.14,-0.2356,-0.0119,0.2237,1213.665,0.134735,-455.054699,-455.045897,-455.044953,-455.088294,32.916,-1582.4365084751,-1592.0217084501,-1601.504624458,-1466.7614994151
gdb_29646,CN1C(=N)OC(O)=C1O,2.42578,1.69378,1.00641,3.5753,65.66,-0.175,0.0411,0.2161,1105.4664,0.111241,-491.089744,-491.080556,-491.079612,-491.124131,32.537,-1468.094328531,-1475.659577035,-1483.956501033,-1366.031244699
gdb_41548,C1CC2C1C1C3OC2C13,3.25351,1.85877,1.68324,1.6325,76.36,-0.2245,0.0783,0.3028,886.7883,0.162493,-385.840364,-385.834105,-385.83316,-385.870683,27.03,-1881.8235624111,-1894.7835057881,-1905.451786297,-1751.5941096051
gdb_90631,CC1CC2C1C2(N)C#N,3.59655,1.08118,1.00723,3.3775,81.4,-0.2682,0.0287,0.2969,1253.3482,0.159886,-382.054462,-382.045712,-382.044768,-382.087452,33.664,-1855.2968744541,-1866.6930654031,-1877.361973421,-1726.3833080211
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_70914,OC12CC3(O)CCC1C23,2.61767,1.70872,1.28744,2.4783,74.07,-0.2447,0.0728,0.3175,1021.3532,0.159667,-423.003535,-422.995681,-422.994737,-423.035148,32.303,-1847.5389806871,-1859.4974197,-1870.166327718,-1717.865500855
gdb_96833,CN=C1CC(C)(O1)C=O,3.85652,0.93278,0.90085,0.9397,76.72,-0.2547,-0.0441,0.2106,1366.2486,0.14423,-439.095403,-439.085653,-439.084709,-439.130796,34.09,-1756.582806155,-1766.462307851,-1776.538219864,-1635.65868431
gdb_530,COCCC#C,17.75615,1.40782,1.33715,1.0683,56.07,-0.2584,0.0547,0.3131,867.686,0.117433,-270.387395,-270.379973,-270.379028,-270.418719,25.054,-1309.468210948,-1317.253715111,-1324.958898122,-1220.621721674
gdb_101504,CC(CO)CC#CC#N,5.65627,0.54212,0.51851,6.32,87.14,-0.2806,-0.0369,0.2437,2035.7336,0.145694,-401.938298,-401.928017,-401.927072,-401.974406,35.779,-1794.673857473,-1804.220779399,-1814.296063903,-1674.454428235
gdb_118964,CCCC1(O)COC1C,2.46715,0.98545,0.92152,2.4103,81.99,-0.2415,0.0625,0.304,1467.3556,0.203407,-425.41624,-425.405683,-425.404739,-425.451841,38.808,-2105.8298427041,-2119.646335866,-2132.6872279041,-1951.91694522
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_20230,C1N=C2C3C4C(C13)N24,4.68875,2.7837,2.42733,3.8489,64.38,-0.2074,-0.052,0.1555,611.9619,0.108708,-341.434396,-341.429348,-341.428403,-341.463059,21.587,-1370.733169636,-1380.0090076741,-1387.712935667,-1274.973413709
gdb_10351,COC(CO)C(N)=O,2.5844,1.75072,1.1355,3.5181,61.58,-0.2334,0.0264,0.2598,1045.0727,0.140792,-438.149544,-438.140385,-438.139441,-438.183485,32.626,-1557.7289691091,-1567.089520862,-1576.573064379,-1444.7647989291
gdb_66586,CC12C3C4C(CCC14)N23,2.83467,1.91976,1.62033,1.5925,80.71,-0.2251,0.0908,0.3159,935.1301,0.17356,-365.97105,-365.964011,-365.963067,-366.002081,29.247,-1951.5592650901,-1964.9183041911,-1976.180208214,-1815.039034559
gdb_101626,CC(CO)OC(C)C#C,2.45348,1.00507,0.84249,2.1907,81.29,-0.2573,0.0334,0.2907,1466.3256,0.17852,-424.183082,-424.172147,-424.171202,-424.219958,39.507,-1959.8637191961,-1971.665908468,-1983.520180987,-1820.121857459
gdb_25652,CC#Cc1ccc([nH]1)C,5.40597,0.75082,0.66472,1.8551,98.55,-0.1836,0.0107,0.1943,1707.6178,0.147336,-364.844812,-364.835187,-364.834242,-364.881488,33.834,-1872.6864038621,-1882.6455992011,-1892.720883705,-1753.0794234081
gdb_3612,O1C2C3C=CC1C23,4.87503,3.96509,3.04428,1.5269,56.67,-0.2255,0.0005,0.226,503.2792,0.103596,-307.265383,-307.260724,-307.25978,-307.293386,19.535,-1329.399151806,-1338.030538101,-1345.142725107,-1242.71254851
gdb_113304,CCC1(CC1OC)C#N,2.10183,1.20469,0.99463,3.5696,80.95,-0.257,0.0338,0.2908,1324.6879,0.169028,-403.145425,-403.135313,-403.134369,-403.180723,36.108,-1924.3052942021,-1935.7353706371,-1946.99727466,-1790.2066209021
gdb_93168,CC1OC=NCCC=C1,2.67834,1.49492,1.13865,1.8347,82.45,-0.2392,0.0118,0.251,1142.3473,0.171804,-403.149621,-403.141164,-403.140219,-403.182518,32.709,-1926.938321966,-1939.406925796,-1950.66820231,-1791.332999557
gdb_126135,CCC(=O)n1cnnn1,4.61782,1.06703,0.87601,3.529,67.73,-0.2986,-0.0773,0.2213,1263.1319,0.112204,-450.135351,-450.127141,-450.126197,-450.169205,28.467,-1472.5138744181,-1480.692826724,-1488.989750722,-1370.012161795
gdb_43537,N=C1OC(C#N)C11CO1,2.53493,1.52529,1.09395,1.1287,65.3,-0.2975,-0.0263,0.2712,1053.8948,0.088394,-452.713996,-452.706357,-452.705413,-452.746601,27.571,-1369.327549476,-1376.0883314421,-1383.19926343,-1279.77323005
gdb_70404,OC12CC1CC2(O)C#N,2.515,1.5329,1.34836,3.723,69.1,-0.273,0.0141,0.2871,1008.272,0.122783,-437.856995,-437.848526,-437.847582,-437.889637,32.342,-1607.3222603971,-1616.228495634,-1625.118415637,-1498.0428230651
gdb_96241,CC1OCOC=NC1C,2.36306,1.63904,1.16421,1.5328,76.33,-0.2424,0.0159,0.2584,1119.0411,0.171536,-440.293373,-440.284572,-440.283628,-440.326727,33.237,-1880.468142971,-1892.720256196,-1903.982160219,-1744.8935685031
gdb_3723,CCc1nc[nH]n1,7.0695,1.97016,1.68741,2.3232,58.28,-0.2562,0.0127,0.2689,746.512,0.116034,-320.792773,-320.786328,-320.785384,-320.823648,22.89,-1350.519222219,-1358.917175166,-1366.622358177,-1258.2810468
gdb_128775,COCc1c(onn1)N,3.50953,1.11097,0.86848,5.0737,69.64,-0.2224,-0.0137,0.2087,1287.4529,0.123235,-471.173581,-471.164711,-471.163767,-471.207591,31.65,-1508.4318620691,-1517.0852111791,-1525.9751311821,-1399.3946432111
gdb_132800,c1cnc(c(c1F)N)N,2.39077,1.81027,1.0336,1.6601,73.09,-0.2023,0.0013,0.2036,1062.2435,0.114972,-458.157446,-458.149865,-458.148921,-458.189142,29.849,-1538.423027215,-1546.997310191,-1555.294234189,-1434.96248084
gdb_116428,OCC1NCCCC1=O,2.43736,1.36314,0.92851,1.9186,75.68,-0.2208,-0.0133,0.2075,1266.834,0.172201,-440.30283,-440.293946,-440.293002,-440.336521,33.434,-1886.402495584,-1898.602525562,-1909.864429585,-1751.039391649
gdb_130533,c1nc-2nnonc2n1,4.06848,1.84732,1.27046,0.99,63.61,-0.292,-0.1453,0.1467,842.9842,0.054861,-463.692568,-463.686733,-463.685789,-463.722753,21.938,-1046.744625355,-1051.970520307,-1057.30246428,-975.059879722
gdb_70349,CC12OC1CC1CC2O1,2.79168,1.80625,1.49179,3.1449,73.48,-0.2425,0.0779,0.3204,959.0005,0.160402,-423.002061,-422.994771,-422.993827,-423.033286,29.835,-1846.6140324211,-1858.92638651,-1869.595294528,-1716.6970790971
gdb_47369,O=C1CCNC(C1)C#C,2.24737,1.51024,1.20713,2.9616,76.96,-0.2381,-0.015,0.2231,1100.8451,0.148441,-401.935175,-401.926823,-401.925879,-401.968262,32.065,-1792.714146866,-1803.471533653,-1813.547445666,-1670.599012939
gdb_47560,O=C1CCOC2CC2N1,2.68913,1.64898,1.18752,3.6261,72.39,-0.2414,0.0279,0.2693,1047.7136,0.150016,-439.101155,-439.093611,-439.092667,-439.13313,29.787,-1760.1922379231,-1771.456024473,-1781.531936486,-1637.123290316
gdb_126281,CCC1=CC(=N)N=NO1,3.5513,1.14435,0.92039,2.5965,80.12,-0.2431,-0.0792,0.164,1257.7818,0.122656,-434.031873,-434.023245,-434.022301,-434.065901,31.123,-1556.18466946,-1564.990503257,-1573.8804232601,-1447.4147694361
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_31503,CC1=C([O-])OC(C[NH3+])=C1,1.85668,1.19007,0.73104,6.0164,83.32,-0.2295,-0.078,0.1515,1555.6453,0.142688,-439.135309,-439.123651,-439.122707,-439.175135,38.325,-1781.6241803091,-1790.306394833,-1800.382306846,-1663.481805861
gdb_87188,CC1CC1(O)CC(C)=O,3.7816,0.90569,0.84009,3.21,79.93,-0.2389,-0.0231,0.2158,1476.7327,0.179187,-424.242573,-424.232328,-424.231384,-424.278065,37.696,-1997.1948571151,-2009.430027597,-2021.284927625,-1856.5845229221
gdb_126262,CCc1c(n[nH]c1O)C,1.87296,1.73933,0.97109,2.5541,78.14,-0.208,0.0436,0.2516,1238.2263,0.158891,-419.241611,-419.23186,-419.230916,-419.276646,35.161,-1836.058703532,-1846.826130463,-1857.495038481,-1708.1723693321
gdb_103902,CCC1(C)OC1CC=O,3.3986,0.79597,0.72415,3.262,80.77,-0.249,-0.0245,0.2245,1631.1421,0.178652,-424.227163,-424.216578,-424.215634,-424.264033,37.278,-1987.5249434251,-1999.5467608471,-2011.4016608751,-1847.779316634
gdb_69940,CC12OC1C1CCC1=C2,3.97286,1.38245,1.19113,1.4542,81.8,-0.2329,0.0038,0.2367,1088.7074,0.159816,-385.858073,-385.850491,-385.849547,-385.889704,30.581,-1892.936119292,-1905.065868262,-1915.73477628,-1763.529958294
gdb_112297,CCC1OC(=N)C2NC12,2.8001,1.36751,1.02174,3.6374,77.63,-0.2464,0.0181,0.2645,1203.7869,0.160732,-419.205088,-419.196828,-419.195883,-419.238121,31.542,-1813.140192325,-1824.843235175,-1835.511515684,-1683.997585107
gdb_44543,O=C1CC2C3CC3C2O1,3.50851,1.46748,1.37928,4.4874,70.28,-0.2633,0.015,0.2783,973.7289,0.13834,-421.843458,-421.836771,-421.835827,-421.874686,27.024,-1747.4318424081,-1758.345478936,-1767.828394944,-1630.8877333831
gdb_40926,C1CC2(CC3OCC23)O1,3.78402,1.29158,1.1791,1.5485,74.46,-0.2424,0.0585,0.3008,1096.0572,0.159736,-422.968999,-422.961324,-422.96038,-423.001817,29.452,-1825.8673298631,-1837.9380929871,-1848.607001005,-1696.9499983761
gdb_2847,CCC1NC1C=O,5.93175,1.43292,1.26083,3.204,62.62,-0.2479,-0.026,0.2219,955.8041,0.13579,-325.763216,-325.755517,-325.754573,-325.795514,27.06,-1492.504428631,-1501.893218289,-1510.78439331,-1388.1484269131
gdb_8961,C#CC#CC(=O)C#N,5.48356,0.93676,0.80008,4.859,76.32,-0.2929,-0.1281,0.1648,1266.595,0.04653,-359.013946,-359.006366,-359.005422,-359.046608,25.527,-1119.853188909,-1123.0974104391,-1127.836985916,-1060.08232915
gdb_130548,C#CC(=O)c1cn[nH]n1,3.78626,1.23752,0.93268,3.125,69.28,-0.2749,-0.0791,0.1958,1133.5537,0.078532,-431.644436,-431.637013,-431.636069,-431.67706,26.369,-1313.749704855,-1319.757476021,-1326.275412004,-1230.8407057391
gdb_130437,C(c1c(n[nH]n1)C#N)N,2.03064,1.80653,1.00951,4.9255,69.85,-0.2542,-0.0429,0.2114,1108.4524,0.103957,-429.055371,-429.047361,-429.046417,-429.088857,28.295,-1410.397386017,-1417.813287379,-1425.517215372,-1314.298147721
gdb_95694,CC1CCOC(=O)CC1,2.89552,1.19797,0.94216,4.5163,78.8,-0.2565,0.0177,0.2742,1293.9128,0.183921,-424.279887,-424.271197,-424.270252,-424.313184,33.456,-2020.609727941,-2033.820674918,-2045.6749474371,-1878.622011493
gdb_46431,O=C1OCC1OCC#N,4.0486,0.86987,0.76131,4.0855,62.98,-0.2792,-0.0279,0.2514,1398.3306,0.099938,-473.830709,-473.822328,-473.821384,-473.865259,28.457,-1454.4943259741,-1461.6780490061,-1469.3819769991,-1359.527113914
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_52693,CC#CC(O)C1COC1,3.01497,0.86641,0.70599,3.2343,80.22,-0.2432,0.0315,0.2747,1606.6813,0.157031,-422.971112,-422.960814,-422.95987,-423.00891,34.971,-1827.1932563801,-1837.6180633971,-1848.2869714151,-1701.400919713
gdb_104379,COC1(C)COCC1=O,2.48264,1.4869,1.20711,1.1359,71.47,-0.2279,-0.0316,0.1963,1108.5084,0.157287,-460.167727,-460.158451,-460.157506,-460.201748,33.965,-1813.8950856521,-1824.9605793581,-1835.6288598671,-1685.47662382
gdb_12844,CC12CCC1OC=N2,2.9352,2.53222,1.85074,1.4936,67.23,-0.2425,0.0217,0.2642,787.3121,0.143518,-363.874895,-363.867983,-363.867038,-363.905922,26.791,-1658.735955294,-1669.507774788,-1678.990690796,-1544.455271232
gdb_43005,O=C1C2OC2CC1C#N,2.32672,1.7326,1.33024,5.6748,65.69,-0.2687,-0.0598,0.2089,967.3246,0.101457,-436.698953,-436.691616,-436.690672,-436.731244,27.034,-1508.4921029331,-1516.3315728701,-1524.035500863,-1412.363371714
gdb_2705,C(COCC#N)O,7.22258,1.14613,1.03647,3.8926,55.33,-0.2773,0.0018,0.2792,1065.4642,0.112302,-361.702346,-361.694481,-361.693536,-361.735305,26.286,-1317.974722952,-1325.481613119,-1333.186168621,-1227.148442783
gdb_85965,CC(=O)C1(CN(C1)C)O,3.17688,1.13159,0.96424,1.8388,76.68,-0.2248,-0.0191,0.2057,1296.9673,0.16788,-440.275705,-440.265807,-440.264862,-440.311092,36.263,-1869.3813139591,-1880.945049811,-1892.206326325,-1735.082465288
gdb_92726,CC1CC=C(C)C2CC12,3.04073,1.28649,1.01499,0.3289,91.84,-0.2143,0.0312,0.2455,1280.5249,0.206926,-351.17389,-351.164978,-351.164034,-351.206914,35.44,-2227.10474208,-2241.9547425651,-2254.995634603,-2072.086801247
gdb_22297,C1C(=NO)CNCC1=O,3.06323,1.17146,0.92202,2.0377,73.38,-0.2207,-0.0263,0.1945,1234.2094,0.136641,-455.118545,-455.110206,-455.109262,-455.151929,31.343,-1622.500448089,-1632.3761847311,-1641.859100739,-1506.69303463
gdb_70288,CC12CN1CC(C=O)=C2,4.09148,1.08121,0.95511,3.4719,82.18,-0.232,-0.0624,0.1697,1249.7309,0.147293,-401.948966,-401.940726,-401.939782,-401.981744,31.225,-1801.368123485,-1812.19579128,-1822.271703293,-1679.059089277
gdb_105573,COC1(CNC1=N)C#N,2.01786,1.59236,1.34566,4.7527,71.66,-0.2555,-0.0078,0.2477,1054.5223,0.123489,-434.049192,-434.040151,-434.039206,-434.08299,32.237,-1567.052497831,-1575.599170411,-1584.488462905,-1458.138270737
gdb_34239,N#CC12CC3CN1CC23,3.32836,1.6249,1.40661,4.9686,76.64,-0.2486,0.0126,0.2613,946.7189,0.13933,-380.825261,-380.818736,-380.817792,-380.856028,26.866,-1711.813804059,-1722.8290970451,-1732.312013053,-1594.876246891
gdb_95370,CC1CCC2OCOC12,2.55688,1.6899,1.24901,1.4446,76.83,-0.2456,0.07,0.3157,1075.9524,0.18494,-424.249516,-424.241418,-424.240474,-424.282718,31.243,-2001.5516521021,-2015.1340844071,-2026.9889844351,-1859.504322299
gdb_42504,C#CCCOC(=O)C#N,6.23251,0.63512,0.58054,3.8519,70.63,-0.284,-0.0736,0.2104,1759.892,0.098147,-436.680422,-436.671022,-436.670078,-436.716387,31.623,-1496.8637336541,-1503.408652524,-1511.112580517,-1403.040470501
gdb_107835,OCC12CCC3C(O1)C23,3.29232,1.48672,1.29464,2.3297,73.23,-0.2296,0.0707,0.3003,1029.0906,0.160785,-422.991831,-422.984337,-422.983393,-423.023665,30.229,-1840.1946153511,-1852.378957604,-1863.047865622,-1710.659815008
gdb_75689,OC1C(=O)C2OC12C=O,2.77581,1.32815,1.15506,2.5335,60.83,-0.2545,-0.0737,0.1807,1050.3167,0.086138,-493.664155,-493.656107,-493.655163,-493.697295,28.651,-1362.2511304831,-1368.755261268,-1375.866193256,-1273.136694866
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_36878,C(C1C2CN1C2)N1CC1,4.49324,0.9637,0.93362,1.6606,83.92,-0.226,0.0886,0.3146,1347.9158,0.184268,-383.14632,-383.13835,-383.137405,-383.17978,30.994,-1912.595976262,-1926.2587297191,-1938.113002238,-1770.606377287
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_62589,CC1(C)C2C3N2C1C3=O,2.95083,1.6099,1.33953,3.1942,75.25,-0.247,-0.0135,0.2335,1006.7018,0.146904,-401.913828,-401.905908,-401.904963,-401.945773,31.135,-1779.3187122431,-1790.3471829181,-1800.422467422,-1656.486963038
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_76070,CC1C(C#C)N1C(N)=O,2.10463,1.6024,1.17898,3.0638,75.53,-0.2438,0.0173,0.2611,1102.097,0.133614,-417.987765,-417.978052,-417.977108,-418.022329,35.284,-1677.1106738321,-1686.1248406171,-1695.607756625,-1562.2997446651
gdb_70358,CC12CN1CC1COC21,2.78784,1.66738,1.37825,1.2559,77.27,-0.227,0.0643,0.2913,1021.9332,0.172587,-403.111775,-403.104064,-403.10312,-403.143833,30.624,-1903.1896163521,-1916.1263418961,-1927.388245919,-1767.057813892
gdb_37950,C1C2C3CCCC=C1C23,2.88193,1.77004,1.38047,0.5416,87.41,-0.2164,0.0101,0.2265,1010.0774,0.185957,-349.912499,-349.905374,-349.90443,-349.943488,30.374,-2063.4221569751,-2077.6164105551,-2089.471310583,-1920.4981970991
gdb_65500,C1CC12CC(C2)(C=O)O,3.57478,1.08315,0.97174,2.4158,77.05,-0.2626,-0.0339,0.2287,1256.4933,0.15756,-423.012385,-423.003741,-423.002797,-423.045726,33.388,-1853.0924353371,-1864.55514224,-1875.224050258,-1724.503291057
gdb_93766,CC1OCC(N)=CC1=O,2.92523,1.34779,0.95573,5.3007,78.99,-0.2166,-0.0254,0.1913,1212.6036,0.147761,-439.122592,-439.11387,-439.112926,-439.155798,33.18,-1773.644148356,-1784.168729304,-1794.244641317,-1651.3476643281
gdb_86054,CC1=C(N)CC(O)C1=O,2.36853,1.53184,0.96633,5.5165,78.49,-0.2193,-0.0173,0.202,1197.4361,0.147336,-439.140129,-439.130806,-439.129862,-439.174177,34.452,-1784.648773689,-1794.7962217281,-1804.872133741,-1662.880652239
gdb_104763,CCC1(CC)CC1C=O,2.06225,1.08301,0.92006,3.4126,87.76,-0.2419,-0.0155,0.2264,1444.449,0.203475,-388.301333,-388.290796,-388.289852,-388.337166,38.585,-2170.4005188041,-2184.2301896551,-2197.271081693,-2016.8892270801
gdb_24607,C1CC(O1)C1=CNC=C1,4.67663,1.03835,0.93549,1.9658,78.59,-0.2024,0.0447,0.2472,1267.3557,0.150012,-401.962074,-401.954255,-401.95331,-401.995439,29.423,-1809.593511457,-1820.685360541,-1830.760645045,-1687.652825032
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_128235,CNC1=CNN=CC1=N,2.73724,1.49411,0.97305,3.2374,85.44,-0.1767,-0.0175,0.1591,1174.9451,0.138548,-414.195482,-414.187092,-414.186148,-414.228698,31.379,-1646.579850946,-1656.423584629,-1665.906500637,-1530.562849481
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_62100,NC(=O)C(O)COC=N,3.02156,0.96241,0.78444,2.3032,67.61,-0.2658,0.0027,0.2684,1412.7552,0.134962,-492.310088,-492.300536,-492.299592,-492.34577,33.958,-1606.0195517131,-1615.133492429,-1624.616408437,-1491.398130264
gdb_12000,CC1(O)C=CC2CC12,3.30379,2.00995,1.77155,1.1429,72.34,-0.2328,0.0128,0.2455,838.8866,0.153685,-347.800444,-347.79292,-347.791976,-347.831525,30.055,-1760.6214540791,-1771.898418318,-1781.97495784,-1639.997281536
gdb_123821,C1Cc2c(nno2)C=C1,3.64325,1.59855,1.13961,4.3646,74.03,-0.2256,-0.0389,0.1867,1003.9696,0.11463,-416.808513,-416.801815,-416.80087,-416.839553,26.218,-1564.9710504781,-1574.10005141,-1582.396347899,-1461.3197413671
gdb_27274,c1c2c(c([nH]1)O)NCC2,3.13016,1.54052,1.05702,0.3846,75.31,-0.1706,0.055,0.2256,1093.6452,0.139223,-418.02657,-418.018842,-418.017898,-418.058435,30.274,-1701.461160577,-1711.7209327271,-1721.203848735,-1584.956584619
gdb_87089,CC1CC1(O)C#CC=O,4.345,0.68205,0.657,3.9244,85.9,-0.2565,-0.0594,0.1971,1720.5143,0.132425,-421.788864,-421.778945,-421.778001,-421.824445,34.781,-1713.1736160621,-1722.0591435021,-1731.5420595101,-1599.3610537141
gdb_83484,CC1C2CCN1CC2=O,2.80061,1.48563,1.44524,2.4361,77.3,-0.2151,-0.0126,0.2025,1029.7011,0.173619,-403.169903,-403.162288,-403.161344,-403.201673,30.773,-1939.665459504,-1952.6624259121,-1963.924329935,-1803.3529344521
gdb_98716,COC(=O)C1CC1C#N,2.90161,1.13255,0.94957,4.9982,71.06,-0.2845,-0.0121,0.2724,1258.1236,0.123437,-437.919332,-437.910278,-437.909334,-437.954141,31.396,-1646.4392889301,-1654.978431402,-1663.868351405,-1538.519663601
gdb_35679,N#CC1COC(C1)C#N,3.76604,1.02175,0.94092,1.8691,69.5,-0.302,-0.0021,0.2999,1218.5979,0.113908,-416.833092,-416.824907,-416.823963,-416.867444,28.665,-1580.3945941891,-1588.590489238,-1596.887413236,-1478.821594886
gdb_124199,CC#CCn1cnnc1,4.26311,0.78284,0.7683,6.2513,77.67,-0.2483,0.0117,0.26,1530.9072,0.124601,-396.913307,-396.904398,-396.903454,-396.950618,29.973,-1618.459290129,-1627.0894214061,-1635.979341409,-1512.0055258241
gdb_40689,C1CC1C1CC1C1CC1,3.14428,0.94701,0.79416,0.0497,91.3,-0.2363,0.0816,0.3179,1532.5805,0.206101,-351.11217,-351.10301,-351.102066,-351.147044,35.255,-2188.3748866,-2203.0692648531,-2216.110156891,-2034.5178374171
gdb_97087,CN=C1COC(O1)C=O,3.27933,1.07628,0.87893,1.5218,69.36,-0.2559,-0.0487,0.2072,1297.893,0.122109,-475.028932,-475.01983,-475.018886,-475.064526,30.578,-1578.538422567,-1587.046817098,-1595.936737101,-1470.855368131
gdb_54723,CC(=O)C1C2C3CC3C12,2.92344,1.35309,1.32992,2.88,78.42,-0.2125,-0.0104,0.2021,1076.4821,0.15787,-385.827258,-385.818941,-385.817996,-385.860452,32.077,-1873.599429457,-1885.267959312,-1895.936239821,-1745.174065026
gdb_54910,CC1(CC(C1)C(=O)N)C,3.42342,1.02811,0.91715,3.3865,83.12,-0.2432,0.0312,0.2744,1371.9645,0.192896,-404.387792,-404.377428,-404.376484,-404.424652,38.101,-2076.0501480911,-2089.0991977461,-2101.547093779,-1929.5606820771
gdb_108236,COC12CCC1(C)C2C,2.08281,1.54554,1.18754,0.7822,86.81,-0.2298,0.0861,0.3159,1212.3019,0.203937,-388.260805,-388.25068,-388.249736,-388.295286,37.813,-2144.9688340521,-2159.0570386111,-2172.097930649,-1990.60915016
gdb_3562,C1C2C3CC(C3)N12,5.16573,3.0477,3.02365,1.468,63.2,-0.2274,0.1048,0.3322,565.6007,0.140476,-288.580309,-288.575408,-288.574463,-288.608534,21.158,-1514.404492731,-1525.54968008,-1534.440227592,-1407.7486705281
gdb_117001,CCOC(=O)C#CC=O,4.36904,0.59731,0.53982,3.5228,76.66,-0.2834,-0.0801,0.2032,1970.0711,0.109166,-457.766152,-457.756203,-457.755259,-457.80314,32.311,-1562.5883988051,-1569.677367978,-1577.974291976,-1462.77367972
gdb_104666,CCC1(OC)C(C)C1O,1.87191,1.38399,1.09608,1.0753,82.22,-0.2375,0.0689,0.3064,1297.6309,0.202417,-425.401801,-425.390692,-425.389748,-425.437568,40.418,-2096.769240253,-2110.239348447,-2123.280240485,-1942.960509263
gdb_56352,C1CC1CN=C(C#N)N,4.7195,0.80481,0.73599,5.2831,81.18,-0.2555,-0.0389,0.2166,1523.1736,0.147433,-398.122636,-398.113246,-398.112302,-398.157627,34.103,-1749.472501676,-1759.577906612,-1769.653818625,-1628.191954719
gdb_106629,COC12CC(OC1)C2C,2.58666,1.46716,1.27259,1.3871,77.93,-0.2394,0.0788,0.3182,1116.8281,0.182536,-424.195452,-424.186743,-424.185799,-424.228674,33.561,-1967.626005526,-1980.8250298321,-1992.67992986,-1825.591225903
gdb_121606,C(COC(=O)C(=N)N)O,3.43252,0.86418,0.72432,1.2394,67.35,-0.2445,-0.0452,0.1993,1524.1636,0.134929,-492.313288,-492.303362,-492.302418,-492.349435,34.83,-1608.027580513,-1616.906832863,-1626.389748871,-1493.697950749
gdb_84510,CC1C=CC23CC12CO3,2.98125,1.63822,1.40474,1.9987,78.94,-0.221,0.0047,0.2257,999.7034,0.160205,-385.838219,-385.830768,-385.829824,-385.869635,30.37,-1880.477555606,-1892.6895082551,-1903.358416273,-1750.9364801731
gdb_10206,CCC(COC)C=O,3.30789,1.12058,0.88864,3.5937,73.13,-0.2439,-0.0158,0.2281,1345.329,0.173732,-386.142783,-386.132649,-386.131705,-386.178609,34.337,-1838.4237849531,-1849.8394286811,-1861.101960213,-1707.150157171
gdb_47199,N=C1OCC=CC11CO1,2.67965,1.77684,1.161,3.8446,73.73,-0.2531,-0.0111,0.2421,1026.5809,0.124816,-437.872444,-437.864794,-437.86385,-437.90545,28.717,-1617.016646938,-1626.436812046,-1635.326732049,-1507.965622882
gdb_63036,CC1(O)C2CC3(CN3)C12,3.26622,1.23166,1.16275,2.5451,79.59,-0.2345,0.0734,0.3078,1155.5567,0.170132,-403.084175,-403.075552,-403.074608,-403.116801,34.263,-1885.8703679521,-1898.2348052881,-1909.496709311,-1750.094990604
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_85353,OC1CC(=O)C=C1C=O,3.34943,1.20481,0.91792,1.7778,71.68,-0.2585,-0.1093,0.1492,1186.4593,0.111927,-457.804877,-457.796843,-457.795899,-457.837911,29.435,-1586.8886848301,-1595.1793337381,-1603.4762577361,-1484.592795159
gdb_14207,CC12CC3CC1C23O,2.7892,2.37169,1.8454,1.1378,71.7,-0.2286,0.0739,0.3025,823.071,0.154027,-347.752653,-347.74538,-347.744436,-347.783521,29.068,-1730.6321714601,-1742.0666404581,-1752.14317998,-1609.8743395001
gdb_36181,C#CCC12CC3CC1C23,3.79682,1.12007,1.10347,0.8232,84.14,-0.245,0.0556,0.3006,1187.054,0.159286,-348.669784,-348.661903,-348.660958,-348.702378,31.424,-1911.458929954,-1923.4016812421,-1934.069961751,-1782.9130837951
gdb_80387,CC1C2CC(C)(C)C12O,2.14717,1.52888,1.31185,1.2377,85.47,-0.2397,0.0735,0.3132,1158.9764,0.203752,-388.266869,-388.256915,-388.255971,-388.30047,38.968,-2148.774048628,-2162.9695572261,-2176.010449264,-1993.8621568161
gdb_47806,O=C1CCOCC2NC12,2.30649,1.7747,1.21311,2.3769,72.63,-0.2382,-0.02,0.2182,1044.5103,0.149733,-439.075649,-439.068049,-439.067105,-439.107839,29.513,-1744.1869933691,-1755.415639415,-1765.4915514281,-1621.2529601971
gdb_54577,NC(=O)C12CC3CC1N23,3.74096,1.35712,1.20259,2.6426,72.21,-0.242,0.0182,0.2602,1049.8048,0.137895,-417.985837,-417.97836,-417.977415,-418.018,29.261,-1675.90083648,-1686.318113389,-1695.800401888,-1559.583258204
gdb_113259,CC1(CC1CO)OC=O,2.88681,0.8769,0.79899,3.7569,73.15,-0.2724,0.002,0.2744,1480.3798,0.156239,-460.164644,-460.154694,-460.15375,-460.199865,35.614,-1811.9604754051,-1822.6030280451,-1833.2719360631,-1684.295024373
gdb_28193,c1c2c([nH]cn2)[nH]c1O,5.30023,1.28158,1.03314,3.827,69.72,-0.1726,0.0415,0.2142,1058.1073,0.103773,-432.899583,-432.892302,-432.891358,-432.930976,28.072,-1473.5141237641,-1481.388106696,-1489.092034689,-1376.4616992971
gdb_17849,O1CC2(C1)C1CC2O1,4.82076,1.79031,1.54799,1.871,64.11,-0.2432,0.0731,0.3162,828.761,0.130758,-383.635809,-383.629324,-383.62838,-383.666676,24.911,-1520.9782770151,-1531.129490108,-1540.02003762,-1413.334755646
gdb_100906,COC(C)C(OC)C#N,2.09818,1.24677,0.91391,3.7201,76.8,-0.2643,0.0205,0.2848,1368.0244,0.167324,-440.273212,-440.262238,-440.261293,-440.309886,37.478,-1867.8169340221,-1878.7054701901,-1889.966746704,-1734.3256894341
gdb_34374,N#CC12CCN1C=NC2,2.66048,1.70801,1.32207,4.1193,73.35,-0.2483,-0.006,0.2422,977.5912,0.126809,-396.928427,-396.92113,-396.920186,-396.960391,27.605,-1627.947226209,-1637.588901994,-1646.478821997,-1518.138171281
gdb_8401,CC(C)C12CN(C1)C2,3.63414,1.61401,1.40254,2.0136,77.98,-0.2227,0.0705,0.2933,996.8438,0.18907,-329.055911,-329.047734,-329.04679,-329.088509,31.501,-1908.315737373,-1921.8485964671,-1933.704124004,-1768.5349700781
gdb_115594,CCC1CCC1(O)CO,3.05495,0.98891,0.90142,2.2162,81.83,-0.2461,0.062,0.308,1429.472,0.204159,-425.418277,-425.407945,-425.407,-425.453327,38.851,-2107.1080785371,-2121.0657612241,-2134.106025753,-1952.8494235941
gdb_26782,Cc1c(oc(n1)C#N)N,3.60391,1.16687,0.88708,6.7833,77.73,-0.22,-0.0459,0.174,1230.3947,0.101066,-432.91458,-432.906068,-432.905124,-432.948166,30.148,-1482.924876237,-1490.02639559,-1497.730323583,-1387.248579007
gdb_55632,CC(=O)CC(C)(O)C#C,2.29682,1.18985,1.07242,3.5412,77.26,-0.2541,-0.0273,0.2268,1267.8325,0.154356,-423.018484,-423.008066,-423.007121,-423.05406,38.178,-1856.9196127281,-1867.269118665,-1877.937399174,-1729.732951063
gdb_14841,CCC1OCC1C#C,3.01731,1.59675,1.15565,1.1731,73.69,-0.2497,0.0385,0.2882,1066.6846,0.152202,-347.755605,-347.746938,-347.745994,-347.789281,31.3,-1732.484578028,-1743.04429948,-1753.120839002,-1613.48879134
gdb_87437,CC1OC11C2C3CC2C13,4.53728,1.19514,1.11429,1.7977,80.51,-0.2508,0.0994,0.3503,1155.3234,0.159084,-385.794609,-385.787131,-385.786186,-385.826393,29.963,-1853.111888116,-1865.306898022,-1875.975178531,-1723.801735995
gdb_127665,Cn1c(ncn1)C(=O)N,2.84148,1.60335,1.03165,1.0718,69.18,-0.2677,-0.0404,0.2272,1082.2012,0.114843,-450.193685,-450.185417,-450.184473,-450.227134,29.377,-1509.118984424,-1517.261541208,-1525.558465206,-1406.363130656
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_51288,O=CNC1=CCC2NC12,3.52402,1.24997,0.9905,2.5838,78.49,-0.2148,-0.007,0.2078,1174.0261,0.138149,-418.014882,-418.007209,-418.006265,-418.047574,29.286,-1694.126835385,-1704.42112053,-1713.904036538,-1578.14120937
gdb_42271,O=C(C#C)N1CC2CC12,3.46624,1.24791,1.00433,4.0548,77.98,-0.2381,-0.0263,0.2117,1162.1186,0.12345,-400.694833,-400.686644,-400.6857,-400.728176,30.331,-1642.239998702,-1651.322563968,-1660.212483971,-1533.656468851
gdb_56851,NC(C#N)C1C2CCC12,2.87979,1.19086,1.00887,4.9068,79.13,-0.2516,0.0245,0.2762,1229.7911,0.160709,-382.040845,-382.032186,-382.031242,-382.074599,32.591,-1846.752084401,-1858.2053786691,-1868.874286687,-1718.317934844
gdb_1333,CC1(C)CC1CO,4.83479,1.56896,1.4317,1.3945,68.29,-0.2565,0.0789,0.3355,934.2472,0.169894,-310.906568,-310.897972,-310.897028,-310.939073,31.481,-1730.720650229,-1742.212850055,-1752.883013091,-1606.7462071351
gdb_110049,OCC1C(O)COC1=O,2.39798,1.5283,1.06856,5.5042,64.16,-0.2606,0.0025,0.2631,1115.4728,0.136332,-496.135644,-496.127204,-496.12626,-496.168877,31.297,-1657.4294815561,-1667.241839789,-1676.724755797,-1541.631480732
gdb_47843,C1CCN=COC(=O)C1,2.29247,1.69781,1.26116,2.8902,72.91,-0.2636,-0.0167,0.247,1045.107,0.149148,-439.12166,-439.113742,-439.112797,-439.154344,30.136,-1773.0593099681,-1784.088408152,-1794.163692656,-1650.435266242
gdb_21022,Cn1cnc(=O)nn1,5.61804,1.72389,1.36562,7.076,60.16,-0.2469,-0.0792,0.1677,839.7479,0.084041,-410.82435,-410.817494,-410.81655,-410.856159,23.78,-1181.548618771,-1187.910932522,-1194.429496014,-1100.26173042
gdb_129117,N=C1CN2N=CN=C2N1,5.12243,1.37554,1.09182,2.1717,69.4,-0.2307,-0.0133,0.2174,1017.9462,0.105009,-429.079984,-429.073118,-429.072174,-429.111783,25.482,-1425.842265034,-1433.976036692,-1441.679964685,-1328.684419055
gdb_105861,COC12C(O)C1NC2=O,2.13691,1.64504,1.29595,4.2635,65.79,-0.2328,0.0025,0.2354,1042.3503,0.122628,-474.984335,-474.975599,-474.974655,-475.017989,31.661,-1550.5534036941,-1559.291466519,-1568.181386522,-1441.652981798
gdb_14532,CC1(C#C)C2CCC12,4.33954,1.55536,1.4036,0.8963,78.61,-0.2369,0.0545,0.2914,951.7274,0.153063,-310.607109,-310.599273,-310.598329,-310.638658,30.732,-1775.977854327,-1787.059663267,-1797.136202789,-1655.9033796681
gdb_89003,CN1CC1CC1CCO1,3.48736,0.99154,0.85161,2.7987,83.13,-0.2157,0.0825,0.2982,1427.3852,0.194021,-404.293831,-404.28452,-404.283576,-404.328653,34.371,-2017.0887749421,-2030.798591574,-2043.246487607,-1869.320445586
gdb_116880,OCCC#CC(O)C#N,3.39031,0.59837,0.53141,3.1279,74.7,-0.2811,-0.0112,0.27,1983.3666,0.121728,-437.848097,-437.837707,-437.836763,-437.885774,34.845,-1601.7386853151,-1609.4394757631,-1618.329395766,-1495.6187557981
gdb_76918,CC1C(C2CO2)C1(C)O,2.54151,1.23084,1.12469,0.9566,78.95,-0.2419,0.0778,0.3197,1218.6318,0.180148,-424.187988,-424.178146,-424.177202,-424.22215,37.017,-1962.9422783501,-1975.4303349591,-1987.2852349871,-1821.4973571871
gdb_13020,CC1CCC2CC12O,2.48382,2.39617,1.55372,1.1914,73.79,-0.25,0.0743,0.3242,909.0943,0.177844,-349.010501,-349.002617,-349.001673,-349.042009,31.438,-1892.091492178,-1904.9196586651,-1916.182190197,-1758.3643042061
gdb_51764,O=CNC1COC1C#N,2.60797,1.18546,0.91527,1.7713,67.12,-0.2748,-0.0147,0.2601,1231.5084,0.112631,-453.952278,-453.943769,-453.942824,-453.986812,29.46,-1518.5090291,-1526.500983724,-1534.797280213,-1416.794212763
gdb_125431,Cc1nc(no1)N2CC2,5.12318,1.0637,0.92207,1.8691,72.67,-0.2396,-0.0106,0.229,1256.6664,0.12472,-434.048633,-434.040566,-434.039622,-434.082224,28.721,-1566.7017203,-1575.859586646,-1584.749506649,-1457.657598843
gdb_48667,O=CC12NC1C(=O)C=C2,3.81816,1.23116,1.08474,1.6623,70.17,-0.2538,-0.0766,0.1773,1074.8175,0.100798,-436.687877,-436.68058,-436.679636,-436.719888,27.321,-1501.5418132491,-1509.4063835461,-1517.1103115391,-1405.23737951
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_80916,CC12NC(C1O)C21CN1,2.80628,1.44065,1.26651,2.2399,76.06,-0.2363,0.0598,0.296,1073.9877,0.159714,-419.106375,-419.098153,-419.097208,-419.138697,32.516,-1751.1968964081,-1762.9237846001,-1773.592065109,-1621.608130291
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_72316,NC12CN=C3OC1C23N,2.34322,1.95418,1.57741,4.2696,69.76,-0.2077,-0.0513,0.1565,911.2043,0.123356,-433.906746,-433.898791,-433.897846,-433.938502,31.341,-1477.666350817,-1486.894498171,-1495.783790665,-1367.470750345
gdb_18739,CC1CC2OC(=N)C12,3.11776,2.2064,1.57442,2.6913,68.82,-0.2578,0.0248,0.2826,849.9466,0.143016,-363.851244,-363.844092,-363.843147,-363.882647,27.43,-1643.8947399351,-1654.515957269,-1663.998873277,-1529.8499992571
gdb_44540,O=C1CC2C(O1)C1CN21,3.58974,1.49036,1.40304,2.7577,66.7,-0.2539,0.0043,0.2582,943.7133,0.126447,-437.878329,-437.871748,-437.870804,-437.909473,26.268,-1620.7095374031,-1630.800509632,-1639.690429635,-1510.490091589
gdb_70512,CC12NC1CC=CC2=O,2.38023,1.90577,1.21587,3.7015,78.55,-0.2336,-0.0459,0.1877,1039.8887,0.148809,-401.966769,-401.958874,-401.95793,-401.998909,30.838,-1812.539666212,-1823.583824612,-1833.659736625,-1689.8302812621
gdb_44259,O=C1CN2C1CCC2=O,3.08338,1.48471,1.11928,2.4135,69.41,-0.2559,-0.0411,0.2148,1052.7643,0.125551,-437.923684,-437.916343,-437.915399,-437.955931,27.716,-1649.170208098,-1658.784273487,-1667.67419349,-1539.642904711
gdb_92493,CC12COC1CC(O)C2,2.51493,1.59707,1.4142,2.6624,76.84,-0.252,0.0716,0.3237,1046.1883,0.184047,-424.229616,-424.221522,-424.220578,-424.261687,32.803,-1989.0642230021,-2002.649165343,-2014.504065371,-1846.30718052
gdb_30207,CC1CC2=COC=C2C1,4.53147,1.15992,0.95452,1.283,81.5,-0.2137,0.0218,0.2355,1233.3192,0.161813,-385.932258,-385.924719,-385.923775,-385.964171,30.047,-1939.487874457,-1951.6446063141,-1962.313514332,-1810.2586709971
gdb_53693,CC#CCOCC(C)O,3.47682,0.58747,0.56432,2.3263,85.23,-0.25,0.0327,0.2827,2078.1996,0.178793,-424.191805,-424.180363,-424.179418,-424.230865,38.943,-1965.3374802031,-1976.821522412,-1988.675794931,-1826.966098122
gdb_102084,CC1(CC1)C(CO)C=O,2.0293,1.25649,1.00395,3.8526,78.93,-0.2385,-0.0179,0.2206,1306.039,0.179599,-424.215752,-424.205389,-424.204444,-424.251591,37.415,-1980.3644382261,-1992.5255626461,-2004.3798351651,-1839.9718496561
gdb_30635,CNC(=O)n1cccc1,4.47186,1.08051,0.88265,3.2548,77.9,-0.2177,-0.0049,0.2128,1290.2073,0.137423,-418.078303,-418.069699,-418.068755,-418.112555,30.938,-1733.924083674,-1743.63415794,-1753.117073948,-1618.917371699
gdb_63176,CC1(O)C2OCCC12C,2.31128,1.62773,1.27644,0.4233,78.2,-0.2224,0.071,0.2934,1099.8513,0.181349,-424.215995,-424.206716,-424.205772,-424.24921,35.835,-1980.5169229131,-1993.358267089,-2005.213167117,-1838.477750727
gdb_120720,NC(=O)C1NC1CCO,3.30546,0.81369,0.72661,4.7218,73.85,-0.2423,0.021,0.2633,1577.4137,0.158399,-456.340123,-456.329917,-456.328973,-456.376351,35.947,-1761.200017377,-1771.6813002041,-1782.350208222,-1633.806277742
gdb_68184,CC1(C)CC2(O)CN1C2,2.92601,1.35176,1.32567,0.6334,81.17,-0.2254,0.0684,0.2938,1112.9051,0.194607,-404.319037,-404.310384,-404.30944,-404.351393,35.515,-2032.905766796,-2047.0284843501,-2059.476380383,-1883.590000246
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_69034,OC12CC1(OC2=O)C#C,2.82162,1.41181,1.17873,4.2761,67.13,-0.256,-0.0205,0.2355,1034.3675,0.086278,-456.5112,-456.503144,-456.502199,-456.543749,30.049,-1402.9463441511,-1409.446082373,-1416.556386852,-1313.717074387
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_126860,CCn1c(=NC)[nH]nn1,2.16324,1.59243,0.98851,1.0825,76.99,-0.2072,-0.0129,0.1942,1219.0262,0.147117,-431.419471,-431.409864,-431.40892,-431.454992,33.052,-1638.188173089,-1648.156153554,-1658.232065567,-1516.623992064
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_103000,CNC1(C#N)C(C)C1O,2.0416,1.39996,1.14449,3.4294,77.36,-0.2497,0.0208,0.2705,1190.4378,0.158188,-419.19513,-419.185197,-419.184253,-419.229805,35.953,-1806.891457703,-1817.5446779961,-1828.213586014,-1678.779220263
gdb_29763,Cc1cn(cc1C#N)C,2.94109,1.24461,0.88425,6.514,84.3,-0.227,-0.0025,0.2245,1285.0735,0.136561,-380.936533,-380.927423,-380.926479,-380.971229,32.07,-1781.637985507,-1791.031167728,-1800.514083736,-1667.1659112
gdb_105987,CCC12C3C4C(N14)C23O,2.73534,1.59709,1.2294,2.42,74.94,-0.205,0.0621,0.2672,1063.8552,0.146211,-401.824103,-401.816002,-401.815058,-401.856712,31.471,-1723.015467218,-1733.9303587641,-1744.006270777,-1600.6003839891
gdb_131099,OC(C#C)C1=CON=C1,3.31653,1.1955,0.91185,2.3885,67.76,-0.2657,-0.0189,0.2467,1190.224,0.099929,-436.628352,-436.620253,-436.619308,-436.661855,29.452,-1464.1893400241,-1471.5506481031,-1479.253948587,-1368.821149713
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_131352,C#CCc1[nH]nc(n1)O,6.10227,0.93142,0.81209,3.2299,68.26,-0.234,0.0118,0.2458,1309.9901,0.101627,-432.864404,-432.85636,-432.855416,-432.897719,29.493,-1451.438984653,-1458.834178218,-1466.538106211,-1355.592632484
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_114702,COC1CC2CC2(O)C1,3.50047,1.11134,1.05175,2.4971,78.52,-0.2352,0.0757,0.3109,1245.9229,0.182409,-424.213439,-424.20458,-424.203636,-424.246628,34.501,-1978.9130099091,-1992.0179078651,-2003.872807893,-1836.8575224891
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_98733,CCC(=O)C1CC1C=O,2.91664,0.92533,0.82258,4.1374,78.41,-0.2413,-0.0365,0.2048,1474.2395,0.156587,-423.051174,-423.041384,-423.040439,-423.087074,34.525,-1877.4328819381,-1888.176463527,-1898.844744036,-1750.449533189
gdb_5684,c1cn2ccoc2n1,5.51022,2.37482,1.65957,4.1656,60.29,-0.2208,0.002,0.2228,700.1568,0.08746,-377.55284,-377.547608,-377.546664,-377.581994,20.746,-1308.724612783,-1316.1072561681,-1322.62581966,-1226.387901875
gdb_6039,CCC(C)(C)C(=O)C,2.95038,1.46055,1.27193,2.5002,77.94,-0.2361,-0.0076,0.2284,1112.0773,0.196663,-350.237857,-350.227416,-350.226472,-350.273198,37.888,-2034.4168084681,-2047.4175399301,-2059.866063472,-1889.723900721
gdb_21778,C#Cc1noc(=O)o1,7.26911,1.43566,1.19888,4.2545,54.33,-0.2866,-0.0751,0.2115,879.6099,0.047625,-433.310222,-433.304031,-433.303087,-433.340786,22.077,-1032.417339867,-1036.53191638,-1041.271491857,-970.817918882
gdb_75177,CC1=CCC(CC1)C#N,4.4529,0.93762,0.80444,4.3558,86.26,-0.246,0.0138,0.2598,1425.5386,0.172337,-366.060521,-366.051751,-366.050806,-366.093906,33.228,-2007.7031228291,-2019.9759438511,-2031.237220365,-1872.6600484841
gdb_106459,CC1=CC2CC1(CO)O2,2.33465,1.76035,1.27016,1.9667,75.73,-0.2281,0.0075,0.2356,1053.348,0.158801,-422.982044,-422.973667,-422.972723,-423.014723,32.619,-1834.0531847681,-1845.6834365741,-1856.352344592,-1705.0486295301
gdb_94483,OC1COC1=NCC#C,3.65693,0.86566,0.76292,1.4562,74.38,-0.2551,0.0068,0.2619,1471.5017,0.121845,-437.827166,-437.81781,-437.816866,-437.863011,32.611,-1588.604294436,-1596.95392919,-1605.843849193,-1481.334768431
gdb_40230,C1OC11CCCC11CO1,2.14819,2.01178,1.27733,3.1114,74.42,-0.2551,0.0582,0.3132,1034.6746,0.159468,-422.995032,-422.987094,-422.98615,-423.027766,30.825,-1842.2032716601,-1854.108999917,-1864.777907935,-1713.233229417
gdb_121391,CCCC1CCCCC1,3.71377,0.76231,0.66954,0.0793,96.62,-0.2829,0.0874,0.3704,1823.1472,0.254302,-353.595611,-353.585656,-353.584712,-353.630683,38.435,-2491.0532252411,-2508.8029448151,-2524.215820873,-2310.578499296
gdb_79328,CC1C2C3OC1C=CC23,2.92643,1.82651,1.6319,1.3421,77.87,-0.2229,0.0151,0.238,924.4145,0.162113,-385.896385,-385.88958,-385.888636,-385.92708,28.847,-1916.9772441001,-1929.5945675631,-1940.263475581,-1786.983734678
gdb_30435,CN=C1NC(C)=NC=N1,3.84875,1.17507,0.91038,3.111,82.16,-0.2188,-0.0503,0.1685,1272.7216,0.137178,-414.2404,-414.231638,-414.230693,-414.274683,30.91,-1674.766300208,-1684.376600543,-1693.858889042,-1559.418850846
gdb_39739,C1NC11C2C3N2CC=C13,3.84966,1.58809,1.39081,1.8517,79.26,-0.2171,-0.0553,0.1618,947.4539,0.136853,-380.707864,-380.701178,-380.700234,-380.738568,27.803,-1638.146129986,-1649.0603940231,-1658.543310031,-1521.169039751
gdb_133234,CN1N=C(F)N=CC1=N,3.24358,1.44313,1.00499,1.26,69.95,-0.2227,-0.0852,0.1376,1079.8255,0.101296,-474.15261,-474.145046,-474.144101,-474.184969,27.872,-1386.784222347,-1394.479992723,-1402.183293207,-1290.117088406
gdb_35708,C#CC1COC1C1CO1,2.4395,1.5731,1.13769,1.5341,73.53,-0.2519,0.0368,0.2886,1090.4758,0.1346,-421.740556,-421.732157,-421.731213,-421.77396,31.002,-1682.8599112901,-1692.69925241,-1702.1821684181,-1567.681261849
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_76941,OC1C(C=O)C1(O)C#C,3.09156,1.2175,1.1336,2.7356,72.01,-0.2451,-0.0529,0.1923,1104.1954,0.109112,-457.712232,-457.70348,-457.702536,-457.74531,32.83,-1528.753113525,-1536.593210971,-1544.890134969,-1426.4848342501
gdb_52500,CC#CC#CCCC#N,15.51308,0.40112,0.39387,4.5983,99.16,-0.2421,-0.0182,0.2239,2629.4065,0.122249,-363.592323,-363.582026,-363.581082,-363.630806,33.953,-1714.5899038751,-1722.3503076781,-1731.240227681,-1609.4877939561
gdb_8974,C#CC(=O)C#CC=O,4.85409,0.91515,0.79252,3.259,68.84,-0.2888,-0.1036,0.1852,1304.6084,0.056781,-380.079348,-380.071185,-380.07024,-380.113353,26.423,-1172.821851108,-1176.588787635,-1181.920731608,-1107.260338297
gdb_96454,CC1OCCCC2NC12,2.38415,1.63494,1.11676,2.1776,82.56,-0.2417,0.0687,0.3105,1167.8052,0.19642,-404.333102,-404.324678,-404.323734,-404.36586,33.405,-2041.7316808811,-2055.998097996,-2068.445994029,-1892.668172949
gdb_121444,COC(=NCCO)C=O,1.98253,1.14264,0.74931,2.8859,73.48,-0.2482,-0.0812,0.167,1478.9237,0.144716,-476.216968,-476.206818,-476.205874,-476.253175,34.917,-1696.1900849771,-1705.817955564,-1715.8938675771,-1575.520731786
gdb_133232,CN1N=C(F)C=NC1=N,3.202,1.44962,1.00408,1.1003,70.21,-0.2233,-0.0847,0.1386,1079.9187,0.10126,-474.151497,-474.143915,-474.14297,-474.183952,27.945,-1386.08580483,-1393.770280044,-1401.473580528,-1289.478911753
gdb_122226,COC1(CC1)CCCO,2.76417,0.79441,0.69475,2.3331,82.61,-0.2463,0.0786,0.3249,1715.1707,0.203265,-425.396602,-425.385765,-425.384821,-425.433282,38.977,-2093.506820962,-2107.1476116041,-2120.188503642,-1940.271005689
gdb_7265,CC(O)C(=O)OC=N,4.52326,1.19,0.99435,1.4017,60.97,-0.2774,-0.0356,0.2418,1138.3596,0.116447,-436.967801,-436.958972,-436.958027,-437.001974,30.21,-1444.0262208361,-1451.816745071,-1460.113669069,-1344.5785945161
gdb_126514,CCCc1cn[nH]c1N,3.1129,0.97709,0.79061,3.17,82.17,-0.2017,0.0378,0.2395,1485.1336,0.172438,-399.355504,-399.345891,-399.344947,-399.390737,34.884,-1895.256647574,-1906.999223491,-1918.261127514,-1760.7569960231
gdb_82045,CC1C2NC2C11CCO1,2.71587,1.50837,1.2713,0.8762,78.47,-0.2287,0.0697,0.2984,1085.523,0.171265,-403.085212,-403.076963,-403.076018,-403.118061,31.956,-1886.5210947851,-1899.120220487,-1910.381497001,-1750.885651944
gdb_43020,O=C1N2CC2CC2CN12,2.67334,2.04454,1.33925,4.5847,72.0,-0.2454,0.02,0.2655,942.7085,0.138944,-417.994445,-417.987644,-417.9867,-418.025461,27.358,-1681.302433952,-1692.1439069451,-1701.626822953,-1564.265102853
gdb_81805,CC1N2CC2(C)C11CN1,2.03168,1.79821,1.31325,1.1452,82.72,-0.2296,0.0728,0.3025,1101.433,0.182091,-383.207368,-383.198443,-383.197499,-383.24041,34.702,-1950.904145694,-1963.9676280561,-1975.822528084,-1808.652247957
gdb_65145,CC1(CC1)C1CC(=O)O1,3.43778,1.14952,1.00931,4.0848,75.34,-0.2732,0.0106,0.2838,1224.8122,0.158577,-423.048738,-423.040152,-423.039208,-423.082195,32.561,-1875.9042700141,-1887.4033724391,-1898.072280457,-1747.3879167781
gdb_50324,O=CC1CC2CC3C1N23,3.04467,1.53874,1.52065,1.0493,73.85,-0.236,-0.026,0.21,955.3542,0.149697,-401.926181,-401.919054,-401.91811,-401.958012,27.899,-1787.0703309201,-1798.5964162321,-1808.672328245,-1664.167045689
gdb_19205,C1OC2OCC1C=C2,2.76627,2.71673,2.68996,2.2208,63.31,-0.2389,0.0054,0.2443,684.0649,0.133825,-383.739249,-383.73344,-383.732496,-383.768844,23.822,-1585.887807975,-1596.463217152,-1605.353764664,-1477.446095158
gdb_65420,NC1(CC1CC#C)C#N,3.99479,0.84196,0.78536,2.8191,80.43,-0.2632,0.0228,0.2861,1449.6728,0.134756,-380.831672,-380.822274,-380.821329,-380.866186,34.615,-1715.8367642581,-1725.0492238871,-1734.531512386,-1601.2504833131
gdb_113437,CCC1CC11CC(O)C1,4.30324,0.77773,0.73418,1.4929,87.03,-0.2554,0.0786,0.334,1648.1296,0.204764,-388.269489,-388.25972,-388.258775,-388.304309,37.237,-2150.4181222081,-2164.7297199711,-2177.7699845,-1996.2711638671
gdb_55579,CC(=N)NC(=O)NC=O,4.98755,0.80314,0.69475,7.2722,70.99,-0.2531,-0.0319,0.2211,1549.5786,0.123006,-471.268844,-471.25907,-471.258126,-471.305581,33.208,-1568.210251936,-1576.29633291,-1585.186252913,-1460.884250121
gdb_30909,CCc1c(ccn1C)N,1.89101,1.7646,0.98489,1.5052,87.61,-0.1691,0.0479,0.2169,1258.2893,0.182746,-383.30568,-383.295454,-383.294509,-383.341314,36.823,-2012.595810502,-2024.8429036551,-2036.697176174,-1871.970416093
gdb_39986,C1CC11CC2C3OC2C13,4.01995,1.37523,1.27603,2.0583,78.65,-0.2263,0.0855,0.3118,1039.7021,0.160873,-385.816258,-385.80949,-385.808546,-385.847235,28.507,-1866.6968304571,-1879.3373717531,-1890.006279771,-1736.8802785731
gdb_132627,c1c(nc(c(n1)F)N)N,3.20243,1.41916,0.98468,3.178,71.12,-0.2003,-0.0258,0.1745,1097.0554,0.102441,-474.216347,-474.208734,-474.20779,-474.24807,29.869,-1426.77976348,-1434.444785915,-1442.148713908,-1329.713533815
gdb_89601,OC1CC2(CC#C)CC12,4.22617,0.92006,0.87443,1.3579,81.28,-0.2493,0.0516,0.3009,1365.8646,0.157712,-385.823684,-385.814687,-385.813743,-385.857585,34.368,-1871.3567122911,-1882.5985360261,-1893.267444044,-1743.374996723
gdb_84232,CC1N=C2NC3C1C23O,2.9473,1.58418,1.34548,3.0412,74.62,-0.2182,-0.057,0.1611,1000.6623,0.134604,-417.859711,-417.851951,-417.851007,-417.891476,30.903,-1596.755636346,-1606.995328208,-1616.478244216,-1480.188309488
gdb_27181,c1[nH]c(c(n1)O)N2CC2,3.15392,1.35511,1.02422,3.7947,73.39,-0.1908,0.0267,0.2175,1137.8704,0.125577,-434.060365,-434.052442,-434.051497,-434.093441,29.829,-1574.063655888,-1583.31188353,-1592.201176024,-1464.696367296
gdb_104830,CNC1(CO)COC1=N,2.06911,1.50109,1.18653,3.1896,72.9,-0.2325,0.0146,0.247,1145.2419,0.15868,-456.317624,-456.308053,-456.307108,-456.35253,34.626,-1747.0816923861,-1757.961443428,-1768.6297239371,-1618.858385853
gdb_28411,OC1=NC=C(O)C(=N)O1,3.26131,1.45811,1.00761,3.0038,66.7,-0.2125,-0.0352,0.1774,1067.1298,0.090121,-489.919514,-489.912162,-489.911218,-489.951326,28.068,-1361.6160913751,-1368.5563409151,-1375.6672729031,-1271.30813364
gdb_122232,OCCCC1(CO)CN1,2.65051,0.83098,0.71445,3.3235,78.62,-0.2463,0.0651,0.3114,1647.4729,0.193379,-441.446988,-441.436519,-441.435575,-441.483328,37.765,-1976.520318092,-1989.502851793,-2001.950747826,-1829.448523726
gdb_15498,N=CN1CC=CC1=O,3.85728,1.98661,1.32209,5.7733,67.28,-0.2395,-0.0428,0.1967,870.5936,0.108549,-378.761055,-378.754074,-378.75313,-378.792578,25.23,-1439.038779304,-1447.101014936,-1454.805570438,-1344.817675445
gdb_98292,CN(C1CC1)C(=O)CO,3.81409,0.92006,0.79461,4.4636,77.93,-0.2361,0.0212,0.2574,1464.5013,0.170016,-440.287515,-440.277813,-440.276869,-440.322694,35.328,-1876.792195249,-1888.478922865,-1899.740826888,-1742.362824706
gdb_120704,CC[NH2+]C1CC1C([O-])=O,2.51207,1.10211,0.87775,6.2838,76.64,-0.2466,0.0261,0.2727,1384.7877,0.171165,-440.309032,-440.299761,-440.298816,-440.343842,34.067,-1890.2943064021,-1902.2514903971,-1913.512766911,-1755.6333850381
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_106206,OCC12C3CN4C(C13)C24,3.85821,1.3992,1.29991,2.2611,74.06,-0.2192,0.0677,0.287,1015.788,0.149132,-401.880527,-401.873268,-401.872324,-401.912339,28.805,-1758.422035034,-1769.8652891581,-1779.941201171,-1635.5068271321
gdb_114499,COC1CC2CC(=O)C12,2.60041,1.42316,1.08674,3.7521,76.25,-0.2354,-0.0172,0.2182,1165.9919,0.158033,-423.005406,-422.996788,-422.995843,-423.039626,31.892,-1848.7130500261,-1860.192072163,-1870.860352672,-1720.6754861571
gdb_37541,N1C=NC23C1C1C2OC31,4.15503,1.74985,1.49143,4.2788,68.8,-0.2313,0.0052,0.2364,853.8354,0.114801,-416.681639,-416.675839,-416.674895,-416.711532,24.508,-1485.356473612,-1495.048977626,-1503.345901624,-1380.985411678
gdb_67920,CC12NC(=O)C1C2C#C,2.04309,1.80131,1.17439,3.7805,76.1,-0.2455,-0.0029,0.2426,1074.2707,0.122665,-400.712816,-400.704426,-400.703482,-400.745605,31.949,-1653.524493049,-1662.480929006,-1671.370849009,-1544.593323212
gdb_40150,C1NC11COC11COC1,2.65324,1.53161,1.24294,1.4446,71.22,-0.2509,0.0545,0.3055,1055.4305,0.147635,-439.006186,-438.998247,-438.997303,-439.039192,29.865,-1700.5983357021,-1711.614256197,-1721.69016821,-1578.176349874
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_35590,C#CC1CC=C(C1)C#C,4.72882,0.89388,0.77796,0.3967,91.03,-0.2306,-0.0213,0.2092,1422.5198,0.13465,-347.506975,-347.4983,-347.497356,-347.540372,33.067,-1809.6374370871,-1819.304840741,-1828.787756749,-1694.9664424271
gdb_78769,CC1N2C3C2(C)CC13O,2.54855,1.59005,1.28948,2.2445,78.76,-0.2299,0.0683,0.2983,1082.5162,0.169724,-403.093442,-403.084757,-403.083813,-403.12598,34.285,-1891.685493855,-1904.0110256331,-1915.272929656,-1755.8548957151
gdb_96356,CC1OCCOC1(C)C,2.056,1.73556,1.23223,0.1595,81.63,-0.2299,0.0836,0.3136,1150.393,0.204857,-425.439439,-425.429889,-425.428945,-425.47281,37.405,-2120.3874239951,-2134.83581872,-2147.876710758,-1965.0751814411
gdb_95600,CC1NCCC(=O)C1=O,2.242,1.69677,1.02032,4.8219,72.93,-0.2318,-0.0754,0.1565,1153.531,0.147511,-439.113334,-439.104677,-439.103733,-439.147151,32.063,-1767.8346700341,-1778.400039067,-1788.47595108,-1645.921594005
gdb_123590,C1C2CN1C1=C2NN=C1,4.22852,1.60721,1.3964,3.6188,74.14,-0.2135,0.0222,0.2357,916.4586,0.129537,-396.861123,-396.855146,-396.854201,-396.891409,24.802,-1585.7133604731,-1596.183348138,-1605.072640632,-1474.8513454431
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_52114,O=CCOC12CC1OC2,5.5734,0.752,0.71935,1.108,69.58,-0.2439,-0.0352,0.2086,1528.7894,0.132766,-458.899675,-458.890899,-458.889954,-458.934752,30.963,-1646.0326630981,-1655.634805816,-1665.117094315,-1531.647812542
gdb_48621,O=CC12CC(C1)CC=C2,3.48126,1.3823,1.18752,2.7572,80.52,-0.2434,-0.027,0.2164,1076.941,0.160494,-385.898049,-385.890459,-385.889515,-385.930219,30.157,-1918.0214190761,-1930.1461479741,-1940.815055992,-1788.953485429
gdb_18166,COC1CC2C(C)C12,3.44007,1.62798,1.39299,1.0792,75.35,-0.2428,0.0816,0.3244,997.2018,0.176752,-348.966039,-348.957693,-348.956749,-348.998675,31.264,-1864.1911870201,-1876.729444349,-1887.991975881,-1731.1718292
gdb_83561,OC1C2COC1C2C#N,3.18548,1.36457,1.18283,3.5706,68.61,-0.2675,0.0212,0.2887,1043.0688,0.126084,-437.870424,-437.863205,-437.862261,-437.902028,28.356,-1615.7490787581,-1625.439700245,-1634.329620248,-1505.818287084
gdb_109108,CCC1=CCC(=O)C1C,2.70407,1.1948,0.93954,2.7531,85.07,-0.2369,-0.0144,0.2225,1326.5376,0.181395,-387.137658,-387.128075,-387.127131,-387.1726,35.376,-2068.0356031431,-2080.6868120921,-2092.54171212,-1927.3361626721
gdb_9774,CC1(CCCC1)OC,3.0482,1.66811,1.47802,1.001,77.6,-0.2447,0.0797,0.3244,1009.8247,0.20042,-350.217769,-350.208877,-350.207933,-350.251479,33.521,-2021.811407676,-2035.784150579,-2048.232674121,-1876.09503275
gdb_110275,CCC1C2C(N2C)C1=O,2.89149,1.20038,1.0541,2.2922,80.16,-0.2259,-0.0207,0.2052,1249.0429,0.169567,-403.119765,-403.110558,-403.109614,-403.153807,34.068,-1908.203413262,-1920.2013853421,-1931.463289365,-1773.316588658
gdb_122303,CCOCC12CC1CC2,4.51297,0.7425,0.71452,1.0367,87.91,-0.2474,0.0839,0.3313,1719.7658,0.205075,-388.257583,-388.247886,-388.246942,-388.293071,35.757,-2142.9470000541,-2157.303778465,-2170.344670503,-1989.219217725
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_121395,CCCC1CCOCO1,4.15174,0.81132,0.7154,1.7058,82.65,-0.2574,0.0919,0.3492,1655.6184,0.206755,-425.441424,-425.432081,-425.431137,-425.476005,35.061,-2121.6330293601,-2136.2113184481,-2149.252210486,-1967.0800726961
gdb_76095,CN1C(C#C)C1C1CO1,2.46699,1.24369,1.01992,1.7283,79.26,-0.2295,0.0279,0.2574,1228.6393,0.145051,-401.849653,-401.840409,-401.839465,-401.884081,33.756,-1739.048322168,-1749.2459709271,-1759.32188294,-1617.77467781
gdb_61175,CC(C#N)C(N)CC#N,3.41032,0.84086,0.78153,4.3823,76.77,-0.2705,0.0064,0.2768,1468.6467,0.147186,-398.154776,-398.144738,-398.143794,-398.190146,35.532,-1769.640640936,-1779.3394200401,-1789.415332053,-1648.5979198901
gdb_34542,N#CC1=NC2CC2CN1,4.01159,1.23724,1.03666,5.3685,77.24,-0.2335,-0.0398,0.1937,1124.1645,0.127203,-396.938466,-396.930987,-396.930043,-396.970487,28.598,-1634.24678906,-1643.7742582071,-1652.66417821,-1524.473502145
gdb_21127,CN=C1N=CON=N1,1.83185,1.55005,0.85152,3.165,60.9,-0.2599,-0.0361,0.2238,1236.9877,0.078033,-410.89334,-410.882274,-410.88133,-410.934945,30.441,-1224.840464681,-1228.560965542,-1235.079529034,-1149.700654494
gdb_4889,COc1c[nH]c(=O)[nH]1,5.3731,1.38697,1.16898,3.715,60.05,-0.191,0.0461,0.2371,983.689,0.107499,-415.898986,-415.891179,-415.890235,-415.931587,27.67,-1388.91587042,-1396.459156109,-1404.163711611,-1295.115197591
gdb_59625,CC(O)C1COC(=O)C1,3.05081,1.10932,0.92447,5.447,71.15,-0.2624,0.0168,0.2792,1289.7102,0.159088,-460.211049,-460.202104,-460.20116,-460.245143,33.22,-1841.0800305501,-1852.3532297351,-1863.0221377531,-1712.7073768751
gdb_104822,CCC1(CO)COC1=N,1.86277,1.50386,1.28656,1.7527,75.44,-0.267,0.0231,0.2901,1154.7022,0.170309,-440.284165,-440.27453,-440.273586,-440.318734,35.233,-1874.690040099,-1886.4188108181,-1897.6807148411,-1739.877889066
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_39235,C1C2CCC3CC3OC12,2.84009,1.63401,1.20736,1.2639,81.77,-0.2359,0.0822,0.3181,1082.8343,0.185005,-387.063813,-387.056328,-387.055384,-387.095329,31.199,-2021.697201038,-2035.6649238691,-2047.519823897,-1878.8479147331
gdb_58007,CC(O)C(=O)CNC=O,3.81989,0.75951,0.65694,1.1702,70.73,-0.259,-0.0455,0.2135,1650.4194,0.144877,-476.266209,-476.256028,-476.255084,-476.303485,35.158,-1727.0892556461,-1736.697673454,-1746.773585467,-1607.0907095761
gdb_55009,NC(=[NH2+])C1NC1C([O-])=O,2.66173,1.62421,1.30825,3.1944,64.45,-0.2522,0.0039,0.2561,989.6993,0.125768,-471.213793,-471.205807,-471.204863,-471.246032,31.085,-1533.665253977,-1542.873321043,-1551.763241046,-1423.51671668
gdb_58268,CC(O)C(O)C1CCC1,2.80397,1.05701,0.81606,0.0659,82.01,-0.245,0.0609,0.3059,1468.9523,0.204069,-425.413743,-425.40332,-425.402375,-425.449232,38.821,-2104.2629527311,-2118.163532099,-2131.203796628,-1950.279774239
gdb_7983,CC1CC(C)C(=O)O1,3.40127,1.70963,1.23855,4.2328,67.97,-0.2604,0.017,0.2774,1006.9419,0.153909,-385.00595,-384.9979,-384.996956,-385.038359,29.826,-1752.9024658701,-1763.8487328661,-1773.925272388,-1632.8556016071
gdb_26604,NC1=C(N)C(=N)OC=C1,2.36682,1.87741,1.051,3.3647,80.2,-0.1765,-0.0184,0.158,1077.6585,0.126805,-434.103898,-434.095901,-434.094957,-434.135965,31.442,-1601.381005185,-1610.582797161,-1619.472717164,-1491.380560012
gdb_56964,CC(C#N)N1CC1C=O,2.21201,1.42165,1.0973,4.3478,74.58,-0.2569,-0.0544,0.2026,1157.1073,0.134039,-417.995234,-417.986021,-417.985077,-418.029674,32.659,-1681.797538553,-1691.125459838,-1700.608375846,-1566.9087982701
gdb_63076,CC1(O)C2OC3CC3C12,3.17284,1.40725,1.34219,0.2791,74.23,-0.2275,0.0794,0.3069,1040.0297,0.159036,-422.97956,-422.971647,-422.970702,-423.01138,32.17,-1832.494452412,-1844.4158683941,-1855.084148903,-1702.950866943
gdb_111485,OCC1C2CN2CC1=O,2.88058,1.43872,1.07794,2.2129,70.87,-0.2404,-0.0398,0.2006,1113.8488,0.14853,-439.078098,-439.070195,-439.069251,-439.110706,30.499,-1745.7237629101,-1756.762273729,-1766.838185742,-1623.0520285
gdb_47330,C#CC1=CC(=O)CCN1,3.26758,1.19254,0.8941,5.0322,85.24,-0.2208,-0.0564,0.1644,1239.8706,0.124977,-400.755897,-400.747813,-400.746869,-400.78851,30.899,-1680.558208278,-1689.7066619891,-1698.596581992,-1571.516596857
gdb_78525,CC12C(O)C1C1(O)CC21,2.32629,1.57028,1.24649,1.8366,75.95,-0.2018,0.0738,0.2756,1090.5335,0.157035,-422.942059,-422.933248,-422.932303,-422.974693,34.862,-1808.962237403,-1820.320150303,-1830.988430812,-1679.92944426
gdb_128677,COc1ncc(=O)[nH]n1,5.06419,1.10305,0.91096,2.9906,68.52,-0.2367,-0.0823,0.1544,1198.8568,0.102242,-470.026013,-470.018423,-470.017479,-470.058387,27.699,-1416.174233871,-1423.853689013,-1431.557617006,-1319.481372061
gdb_92814,CC1CN=C2OC3C1C23,2.78865,1.84978,1.63049,3.5646,74.71,-0.2315,-0.028,0.2034,910.2811,0.148539,-401.864431,-401.857364,-401.85642,-401.895502,29.003,-1748.32165017,-1759.8853860221,-1769.961298035,-1624.941458099
gdb_4618,OC1=COC(=N)C=N1,5.75551,1.64342,1.27839,1.4639,63.08,-0.2139,-0.0756,0.1384,862.0749,0.084771,-414.674829,-414.668397,-414.667453,-414.705422,24.333,-1248.5979554211,-1255.226960497,-1261.745523989,-1166.908206292
gdb_32377,CCc1cc(oc1)C#N,4.59624,0.8955,0.78635,5.1817,81.28,-0.2449,-0.0425,0.2024,1426.3812,0.124984,-400.79908,-400.790762,-400.789817,-400.832798,29.992,-1707.6559294251,-1716.65754603,-1725.546838524,-1599.3077154491
gdb_6677,NC(=O)CCOC=N,8.4822,0.7416,0.68779,2.7405,64.4,-0.2579,0.0208,0.2786,1543.4114,0.128639,-417.088921,-417.079171,-417.078227,-417.126732,31.369,-1507.7591724211,-1515.860313611,-1524.750861123,-1403.85685971
gdb_62027,CC(=O)CCN(C)C=O,4.0067,0.64969,0.6305,3.9537,78.2,-0.2406,-0.0233,0.2173,1819.7992,0.167741,-440.333177,-440.322303,-440.321359,-440.371428,36.623,-1905.445511207,-1916.396798275,-1927.658702298,-1772.943848312
gdb_72874,CC12COC1C(C2)C=O,2.86186,1.32192,1.08252,1.5369,76.23,-0.2445,-0.0268,0.2177,1159.3241,0.157941,-423.005075,-422.996472,-422.995528,-423.038937,31.88,-1848.505344547,-1859.993779319,-1870.662687337,-1720.243132456
gdb_4572,Cc1ccc(nc1)O,5.67159,1.51551,1.20487,1.4125,71.27,-0.2256,-0.0193,0.2063,964.1057,0.120867,-362.742487,-362.735518,-362.734574,-362.773798,26.29,-1575.991363536,-1584.9503095291,-1593.247861036,-1475.259853802
gdb_37828,C1C2N3CC22CCCC132,2.92531,1.82526,1.68096,2.0348,82.09,-0.2167,0.0716,0.2883,926.2027,0.173322,-365.906631,-365.899736,-365.898792,-365.937689,28.992,-1911.135762819,-1924.5851632161,-1935.847067239,-1774.632475031
gdb_847,Cc1[nH]cc(n1)O,6.79394,2.13479,1.64101,2.949,56.23,-0.1921,0.0343,0.2263,722.6235,0.10294,-340.683837,-340.677145,-340.676201,-340.714865,24.217,-1294.43184029,-1301.78624577,-1308.898432776,-1209.027237881
gdb_67800,OC12C=CN3C=NC1C23,3.24553,2.00435,1.56566,1.621,67.92,-0.2103,-0.0128,0.1975,836.3673,0.114064,-416.76399,-416.757555,-416.756611,-416.794286,26.737,-1537.032467271,-1546.32650307,-1554.623427068,-1432.914291464
gdb_41241,C1CC23CN4C(CC24)C13,2.94532,2.01732,1.65687,1.603,81.83,-0.2255,0.0818,0.3073,900.998,0.174898,-365.925258,-365.919008,-365.918064,-365.955363,27.707,-1922.824372962,-1936.6785166641,-1947.940420687,-1785.723069097
gdb_119542,CCNC12CC1OC2=O,3.17478,1.07896,0.89049,3.584,72.65,-0.2345,0.0018,0.2363,1333.5176,0.146982,-439.071244,-439.062512,-439.061568,-439.105317,32.104,-1741.422816224,-1751.9411220821,-1762.017034095,-1619.670382499
gdb_130207,c1c(c(n[nH]1)N)NC=N,3.14917,1.27695,0.9119,1.4696,75.58,-0.1909,0.0245,0.2154,1213.5349,0.127552,-430.265002,-430.256598,-430.255654,-430.298152,31.232,-1541.600105282,-1550.545873586,-1559.435793589,-1431.91906219
gdb_44519,O=C1OC2C3OC2C3O1,4.7726,1.47336,1.28533,3.3477,57.2,-0.2749,0.0185,0.2935,908.294,0.090343,-493.667361,-493.661435,-493.660491,-493.697813,23.446,-1364.2629243371,-1372.09862922,-1379.209561208,-1273.4617445281
gdb_78779,CC1C2C3C1C(C)(C)N23,3.13419,1.40459,1.28934,1.6097,85.17,-0.2312,0.0885,0.3197,1124.1928,0.193619,-367.15741,-367.148738,-367.147794,-367.189807,34.881,-2068.1592224161,-2082.2706448081,-2094.718540841,-1919.125207407
gdb_116116,OCC1CCNC(=O)O1,2.57471,1.31156,0.91009,5.0694,68.92,-0.2571,0.0506,0.3077,1249.1254,0.149364,-476.271291,-476.262722,-476.261777,-476.305056,31.598,-1730.2782563841,-1740.8982187001,-1750.9735032041,-1608.076526215
gdb_129986,C(=O)n1c(nc(n1)O)N,2.64906,1.48914,0.95439,6.06,64.36,-0.2371,-0.044,0.1931,1118.1209,0.090581,-486.106926,-486.09917,-486.098226,-486.139263,28.498,-1318.343698244,-1325.029806639,-1332.140738627,-1228.004992568
gdb_93762,CC1CNC(C)=CC1=O,2.9443,1.28682,0.92789,5.2855,85.0,-0.2121,-0.0224,0.1897,1285.2143,0.171556,-403.203938,-403.194803,-403.193859,-403.237599,34.4,-1961.022728319,-1973.065881047,-1984.32778507,-1825.896822786
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_61584,CC(CN1CC1)C1CO1,3.79251,0.83184,0.72224,1.9241,83.27,-0.2329,0.0877,0.3206,1603.7352,0.192898,-404.291767,-404.282064,-404.28112,-404.327133,35.52,-2015.793596366,-2029.2574294701,-2041.705325503,-1868.366631906
gdb_44477,N=C1OC2C3CC2C1C3,3.76666,1.60958,1.4944,3.0932,75.74,-0.2509,0.0311,0.282,929.0558,0.152269,-401.959484,-401.953346,-401.952401,-401.989757,26.331,-1807.968263147,-1820.11495486,-1830.190239364,-1684.087318894
gdb_66015,OC1(COC1=O)C1CN1,2.88631,1.3182,1.17954,2.3407,64.81,-0.2536,-0.0172,0.2365,1080.2371,0.123791,-475.004837,-474.996319,-474.995375,-475.038619,30.513,-1563.4185932121,-1572.2934529991,-1581.1833730021,-1454.598492468
gdb_34432,C#CC12OCC3C1NC23,3.04689,1.79384,1.30406,2.4259,75.27,-0.2398,0.0346,0.2745,956.4603,0.12504,-400.637076,-400.630182,-400.629238,-400.668143,28.036,-1605.996961389,-1615.89215081,-1624.782070813,-1495.985221054
gdb_36229,C#CCC1=CCCOC1,3.64424,0.99065,0.86088,1.5027,83.95,-0.2439,0.0161,0.26,1372.4164,0.159088,-385.862579,-385.853869,-385.852924,-385.896384,32.924,-1895.763674846,-1907.1855936641,-1917.853874173,-1767.7217184141
gdb_104799,OCC1(CO)CC2OC12,2.65738,1.35537,1.12704,4.4749,70.65,-0.2455,0.0514,0.2969,1130.3312,0.158438,-460.106696,-460.09795,-460.097006,-460.13988,33.456,-1775.5975838731,-1786.9956573491,-1797.6645653671,-1646.653897008
gdb_6295,CC(O)CC(O)C=O,3.50975,1.19416,0.93057,4.0649,65.17,-0.2467,-0.0217,0.2251,1222.9751,0.15051,-422.086193,-422.076784,-422.07584,-422.120632,33.588,-1666.579817794,-1676.67267255,-1686.7492120721,-1547.5507731291
gdb_59450,CC(O)C1CN1C(N)=O,2.59341,1.36926,1.13044,3.0914,72.94,-0.2446,0.0321,0.2767,1153.9706,0.159108,-456.361709,-456.352413,-456.351469,-456.395531,35.154,-1774.7454266511,-1785.7977426681,-1796.4666506861,-1645.8419003621
gdb_96461,OC1CCCCC2CC12,2.07208,1.76282,1.22437,1.7268,84.51,-0.2567,0.0644,0.3211,1134.849,0.208386,-388.292173,-388.28363,-388.282686,-388.324711,34.618,-2164.652536364,-2179.733460161,-2192.774352199,-2009.0736024851
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_30156,CC1CC2=C(N)C=CN12,3.59085,1.26925,0.98473,2.2384,85.21,-0.1689,0.0522,0.2211,1222.5061,0.160919,-382.071485,-382.062957,-382.062013,-382.104692,32.603,-1865.978960161,-1877.514458108,-1888.183366126,-1737.2015631811
gdb_12639,CC1=CCC(O)C1=O,3.37283,1.91497,1.27688,2.96,67.82,-0.2447,-0.0495,0.1951,936.2174,0.130154,-383.781981,-383.774133,-383.773188,-383.81426,28.714,-1612.702522563,-1621.9984408891,-1630.888360892,-1505.945043902
gdb_70769,CC12CC3(C#N)C1OC23,3.96207,1.31673,1.1199,4.8511,74.8,-0.2583,0.0107,0.2691,1076.5992,0.123503,-400.674731,-400.667129,-400.666184,-400.706638,29.308,-1629.625812784,-1639.076725833,-1647.966018327,-1520.1411800091
gdb_104421,CC1(CO)CCCC=C1,2.87238,1.17468,1.04681,1.4312,87.44,-0.2333,0.0338,0.2671,1279.6321,0.206561,-388.30888,-388.29946,-388.298516,-388.342471,36.735,-2175.136329227,-2189.666927631,-2202.707819669,-2020.218162325
gdb_97482,CCC#CC#CC1CN1,8.05195,0.44401,0.43545,2.0793,105.83,-0.222,-0.0135,0.2085,2521.0839,0.146823,-364.74463,-364.734709,-364.733765,-364.782627,34.294,-1809.821297224,-1819.5947498991,-1829.670661912,-1691.0432561591
gdb_121688,CCCCC(=N)NC=O,6.37363,0.5589,0.5204,4.503,82.52,-0.2502,-0.0185,0.2317,2113.8155,0.181805,-420.45229,-420.441822,-420.440877,-420.489006,36.617,-1967.919052229,-1980.0136606951,-1991.867933214,-1827.7165988861
gdb_131255,c1c(n(nn1)CC#N)O,3.12515,1.31881,1.05061,4.4849,64.24,-0.2521,-0.013,0.2391,1082.084,0.089937,-448.920219,-448.912356,-448.911412,-448.953622,27.65,-1337.859228144,-1344.478820585,-1351.589752573,-1248.4454707341
gdb_7488,CC1(CCO)CCO1,3.71405,1.20449,1.10348,2.2258,70.63,-0.2434,0.0745,0.318,1161.5826,0.175765,-386.122417,-386.11327,-386.112326,-386.156596,33.101,-1825.643936659,-1837.67893177,-1848.941463302,-1693.336801554
gdb_28250,c1c2c([nH]c1O)CCO2,4.7383,1.20988,0.97899,1.6072,72.18,-0.1648,0.0536,0.2185,1147.746,0.126375,-437.902772,-437.895118,-437.894174,-437.93472,29.331,-1636.0477398901,-1645.4653949621,-1654.355314965,-1526.3328113121
gdb_121953,OCCCC(O)C1CO1,5.25975,0.59247,0.56918,2.2117,75.78,-0.262,0.0793,0.3412,1948.72,0.180639,-461.331056,-461.32077,-461.319826,-461.367357,36.667,-1916.0428831991,-1928.2516983031,-1940.106598331,-1775.684180115
gdb_125883,CC1CC1C1=NON=N1,3.79143,1.12733,1.05125,3.2426,71.14,-0.2823,-0.067,0.2153,1168.6169,0.123961,-434.006464,-433.998648,-433.997704,-434.039598,28.706,-1540.240293279,-1549.5556643841,-1558.445584387,-1430.9094002091
gdb_51021,N=COC1(CNC1)C#C,2.15122,1.42164,1.00551,4.3462,77.15,-0.2362,0.0147,0.2509,1208.8116,0.134318,-417.931532,-417.92244,-417.921496,-417.965936,32.904,-1641.823960235,-1651.227810109,-1660.710726117,-1526.912629628
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_63770,CC1(C)CC2C(C=O)C12,3.09391,1.15318,1.0079,3.4597,84.07,-0.2373,-0.02,0.2173,1264.1348,0.181123,-387.074575,-387.065488,-387.064544,-387.108092,35.055,-2028.450452896,-2041.4129063091,-2053.267806337,-1886.8568121001
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_115920,CCC1COC2CC2O1,3.37408,1.1744,0.96476,0.4859,78.56,-0.226,0.081,0.307,1286.7821,0.182724,-424.2044,-424.195719,-424.194775,-424.237823,33.347,-1973.2409560581,-1986.457550616,-1998.312450644,-1831.332305744
gdb_60712,OC(C=O)C#CCC#N,4.23536,0.61514,0.57486,1.5419,71.62,-0.276,-0.0558,0.2202,1822.4034,0.098058,-436.664127,-436.654625,-436.653681,-436.701433,31.808,-1486.6384744991,-1493.119387451,-1500.823315444,-1393.656700915
gdb_82513,CC1C2CC3(C)CC3C12,3.05758,1.32956,1.24043,0.2186,88.46,-0.2311,0.078,0.3091,1168.5244,0.207436,-351.137734,-351.129245,-351.1283,-351.170142,34.669,-2204.4165266761,-2219.5319634681,-2232.572227997,-2049.0120402991
gdb_42855,O=C1C2NC1C2CC#C,3.25972,1.10918,0.9876,3.2958,74.88,-0.254,-0.008,0.2461,1209.9502,0.12315,-400.647867,-400.639807,-400.638863,-400.681095,30.361,-1612.768411008,-1621.931924935,-1630.821844938,-1504.1127176221
gdb_133771,CNC1(CC1)C(F)(F)F,2.04442,1.62649,1.23002,1.366,61.2,-0.2349,0.0936,0.3285,1064.6621,0.131833,-549.496924,-549.48794,-549.486996,-549.53087,33.187,-1581.8428849611,-1591.313878298,-1600.7967943061,-1466.7018860601
gdb_66395,CC12C(NC1=O)C2C#C,2.27609,1.57077,1.30821,3.3334,75.89,-0.2439,-0.0028,0.2411,1047.45,0.122705,-400.711205,-400.702682,-400.701738,-400.744217,31.938,-1652.51357605,-1661.38655331,-1670.276473313,-1543.72234072
gdb_75392,CC1=NCC=CC(=O)O1,2.27434,1.79868,1.08863,2.5687,73.19,-0.2632,-0.056,0.2072,1088.3537,0.124077,-437.929288,-437.921132,-437.920188,-437.962368,29.919,-1652.686768534,-1661.7894140881,-1670.679334091,-1543.6821801441
gdb_99867,CCC(O)(C#C)C(C)C,1.99307,1.39009,1.01933,1.6749,87.37,-0.2567,0.0384,0.2951,1322.144,0.201101,-388.262761,-388.251256,-388.250312,-388.29864,42.799,-2146.1962416561,-2159.418483795,-2172.459375833,-1992.713815346
gdb_17718,C1C2C3N4C=NC13C24,4.96878,2.73028,2.22618,1.7045,63.67,-0.2376,-0.0252,0.2125,629.2788,0.109146,-341.438739,-341.433758,-341.432814,-341.467377,21.306,-1373.458441223,-1382.7763223641,-1390.480877866,-1277.682997571
gdb_16510,OC12C=CC3OC1C23,3.9371,2.49047,1.9077,0.7126,60.68,-0.2193,-0.0031,0.2162,698.0848,0.107408,-382.479079,-382.473152,-382.472208,-382.5086,24.566,-1422.9714113591,-1431.695668986,-1439.400224488,-1327.8542246481
gdb_120638,CCCN1CC1(C)CO,4.2729,0.69055,0.6589,1.7217,87.01,-0.2255,0.0729,0.2984,1829.1611,0.215038,-405.522473,-405.511399,-405.510455,-405.558969,40.296,-2160.221067806,-2174.601691559,-2188.235579602,-2000.132226744
gdb_38771,C1C2NC2C=CC2NC12,3.0784,1.58686,1.17404,2.9188,80.45,-0.2429,0.0114,0.2543,1057.4682,0.163189,-382.0228,-382.015726,-382.014782,-382.053956,29.332,-1835.4286844961,-1847.876580529,-1858.545488547,-1705.3642665571
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_122427,COCCC1CC(C)O1,4.26685,0.64026,0.61107,1.0918,84.0,-0.2434,0.0903,0.3337,1940.5947,0.203895,-425.406824,-425.396351,-425.395407,-425.443656,37.099,-2099.92121796,-2113.7904218781,-2126.831313916,-1946.780784055
gdb_47251,N=C1NCC=CCC1=O,2.27166,1.72477,1.21396,4.2302,75.56,-0.2398,-0.0284,0.2113,1053.1667,0.137424,-418.011772,-418.003635,-418.002691,-418.045043,30.221,-1692.175282395,-1702.178403364,-1711.661319372,-1576.552984091
gdb_38424,C1C2CC3(COC3)OC12,3.83616,1.26527,1.25971,2.5172,73.69,-0.2374,0.0655,0.3028,1073.7252,0.160354,-422.990171,-422.982698,-422.981754,-423.022377,29.459,-1839.152950411,-1851.3504703531,-1862.0193783711,-1709.8515834161
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_131514,OC1CCC2=C1N=NO2,2.10121,1.7097,1.04365,2.7209,74.72,-0.2432,-0.0675,0.1757,1101.6848,0.112264,-453.952054,-453.943804,-453.94286,-453.985395,29.877,-1518.368467084,-1526.522946539,-1534.819870537,-1415.90503251
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_118116,CCCC(C)C1CC1C,3.03102,0.74021,0.66989,0.1114,97.0,-0.2609,0.0863,0.3472,1874.5965,0.250477,-353.559971,-353.548527,-353.547583,-353.596998,42.192,-2468.6888044811,-2485.5041631541,-2500.917039212,-2289.440858631
gdb_11335,CN=C1CC(O)CO1,4.4217,1.38866,1.25728,3.6213,67.74,-0.2405,0.0354,0.2759,1018.6619,0.141933,-401.011919,-401.003623,-401.002679,-401.045841,29.396,-1608.043895747,-1617.946615276,-1627.430158793,-1495.323826568
gdb_100866,CC(CO)C(CO)C#C,2.39689,1.01155,0.74556,2.0872,80.95,-0.2586,0.0428,0.3014,1521.1812,0.179212,-424.183233,-424.172171,-424.171227,-424.219495,39.944,-1959.958473055,-1971.680968684,-1983.535868712,-1819.831320792
gdb_83087,CC1C2CC=CC1C2O,2.28388,1.65657,1.4232,1.1209,82.54,-0.2288,0.0195,0.2483,1055.1045,0.184202,-387.086934,-387.078852,-387.077908,-387.118774,33.09,-2036.205836627,-2049.7989365851,-2061.653836613,-1893.559863238
gdb_32389,COc1cc([nH]c1)C#N,6.60311,0.86551,0.76896,5.436,78.87,-0.2175,-0.0231,0.1944,1399.492,0.113718,-416.847566,-416.839324,-416.83838,-416.880619,29.981,-1589.477159455,-1597.637286491,-1605.934210489,-1487.0890259611
gdb_133720,CC1CCC1C(F)(F)F,2.3616,1.48168,1.16284,2.1136,64.27,-0.3066,0.073,0.3797,1093.0743,0.144212,-533.460681,-533.452068,-533.451124,-533.494102,32.356,-1707.7042476181,-1718.2972270471,-1728.3731390601,-1585.8564325251
gdb_132768,Cc1c(ncnc1F)F,2.41998,1.80197,1.03951,1.5747,62.37,-0.2808,-0.04,0.2408,1020.6434,0.088855,-502.067886,-502.060433,-502.059489,-502.101053,26.509,-1397.934429768,-1404.811928408,-1411.922860396,-1308.907217902
gdb_68784,CC12CC1(C)C(C)(O)C2,2.30254,1.43044,1.30384,1.027,86.32,-0.2323,0.0743,0.3066,1173.044,0.203176,-388.279824,-388.269735,-388.268791,-388.313592,39.373,-2156.9034277231,-2171.0142226061,-2184.055114644,-2002.0963299141
gdb_78458,CN1C2C1C1NC2C1O,3.87043,1.2661,1.18187,3.4235,75.53,-0.226,0.0801,0.306,1108.7307,0.161296,-419.123922,-419.116603,-419.115659,-419.155205,30.391,-1762.207796831,-1774.50132565,-1785.170233668,-1631.9670488631
gdb_63385,CC1(O)CC(C)(C1)C#C,2.85098,1.17035,0.97107,1.8129,85.23,-0.2489,0.0567,0.3056,1295.1041,0.178827,-387.054665,-387.044575,-387.04363,-387.088856,39.098,-2015.9567487061,-2028.289810592,-2040.144083111,-1874.786048976
gdb_10642,COC1(CC1C)C#C,2.65014,1.80356,1.32186,0.9092,75.46,-0.2387,0.0394,0.2781,1009.4173,0.150511,-347.747439,-347.738291,-347.737347,-347.780723,33.522,-1727.360339534,-1737.618229157,-1747.694768679,-1608.118569318
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_133147,Cc1c(c(=O)onn1)F,2.3901,1.87217,1.0567,4.2306,61.59,-0.2881,-0.1051,0.183,1016.3842,0.074404,-513.885055,-513.877256,-513.876311,-513.91781,27.591,-1243.432928842,-1249.204129115,-1255.7214375891,-1160.4894167311
gdb_24215,C1C2CN1C1=CNC=C21,4.12638,1.60729,1.38435,2.1644,78.7,-0.2058,0.0518,0.2576,937.987,0.140587,-380.831152,-380.824847,-380.823903,-380.861541,26.594,-1715.510459578,-1726.663804544,-1736.146720552,-1598.335704008
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_29112,OC1=CNC(=O)C(=N)N1,3.16316,1.43533,0.98732,5.9445,69.61,-0.194,-0.0253,0.1686,1095.2685,0.102794,-470.057643,-470.049805,-470.048861,-470.089885,29.847,-1436.022343541,-1443.546176451,-1451.250104444,-1339.246650543
gdb_85561,CC1OC(=O)CN=C1N,2.80718,1.41348,1.09832,5.5276,70.53,-0.2357,0.012,0.2477,1113.6346,0.136312,-455.194998,-455.186332,-455.185388,-455.228505,32.219,-1670.4753936661,-1680.145934865,-1689.628850873,-1554.745163814
gdb_108493,CCC12OCC1CC=C2,2.71727,1.47913,1.20102,1.7516,83.06,-0.2362,0.0149,0.251,1139.6063,0.183371,-387.092812,-387.084377,-387.083433,-387.125842,32.668,-2039.894334529,-2053.26592381,-2065.120823838,-1897.99509685
gdb_100720,CCC(C)C([NH3+])C([O-])=O,2.79243,0.97319,0.77445,4.927,78.43,-0.2505,0.015,0.2655,1518.617,0.193431,-441.526678,-441.516212,-441.515268,-441.562664,38.443,-2026.5265103021,-2039.5109265301,-2051.958822563,-1879.23257775
gdb_88463,CC1CN1C1(C)COC1,2.72399,1.23522,1.17124,2.0276,81.97,-0.225,0.0729,0.2979,1205.7692,0.192929,-404.294444,-404.285063,-404.284119,-404.32831,35.729,-2017.473437959,-2031.139328961,-2043.587224994,-1869.105209999
gdb_15605,OC1CCOC1C=O,2.92425,2.06785,1.49339,1.9742,60.12,-0.2508,-0.0456,0.2052,861.2282,0.1304,-420.881986,-420.874402,-420.873458,-420.914483,27.535,-1538.780707345,-1548.241660538,-1557.13220805,-1431.9040019741
gdb_83998,CC12CCOCC1C2O,2.2159,1.65551,1.3923,2.3805,77.65,-0.2262,0.0777,0.3038,1068.2078,0.184156,-424.218428,-424.210108,-424.209164,-424.250691,33.384,-1982.0436523101,-1995.486777617,-2007.341677645,-1839.407091556
gdb_91154,CC1C=CC2CC(O)C12,2.35827,1.76503,1.35125,1.5886,83.09,-0.2367,0.0132,0.2499,1052.5053,0.184133,-387.088988,-387.080899,-387.079955,-387.121061,32.869,-2037.494740113,-2051.0834475081,-2062.938347536,-1894.9949763211
gdb_25734,c1nc(c(o1)C(=N)N)O,2.83882,1.63077,1.03627,5.1042,68.37,-0.2162,-0.0292,0.187,1057.2628,0.102722,-470.053396,-470.045831,-470.044887,-470.085482,28.654,-1433.357312818,-1441.052455685,-1448.756383678,-1336.483728416
gdb_24965,C1C=Cc2c1oc(=O)o2,5.10315,1.33418,1.06465,4.9026,65.33,-0.2158,-0.035,0.1808,1030.7372,0.090375,-456.607042,-456.600569,-456.599625,-456.638114,24.862,-1463.088061729,-1470.5811466981,-1477.692078686,-1372.9319611721
gdb_132430,CC1=CN=C(F)NC1=N,3.21392,1.36324,0.96285,1.457,72.72,-0.2215,-0.0319,0.1896,1135.9905,0.113788,-458.147347,-458.139683,-458.138739,-458.179523,29.022,-1532.0858138241,-1540.608013553,-1548.904937551,-1428.926471769
gdb_57234,CC(O)(C#N)C#CC#N,3.09417,0.82011,0.74382,3.1987,77.11,-0.3129,-0.0738,0.2391,1481.5179,0.086877,-415.592533,-415.583257,-415.582312,-415.627014,32.345,-1429.784276572,-1435.518453814,-1442.628758293,-1341.663187702
gdb_80802,CC1C2OC1(C#C)C2O,2.00183,1.68226,1.21942,1.7811,76.24,-0.2412,0.0111,0.2523,1092.5994,0.133206,-421.720772,-421.712089,-421.711145,-421.753677,33.36,-1670.4452732341,-1680.106401798,-1689.589317806,-1554.953496802
gdb_8061,CC12CC(C1)C2CO,3.11317,1.77531,1.41653,1.2681,75.88,-0.2618,0.0733,0.3352,968.1866,0.177309,-348.95224,-348.944127,-348.943183,-348.984593,31.231,-1855.5321903291,-1868.216657255,-1879.479188787,-1722.3352474621
gdb_70994,CC12CC3(CC1)OCC23,2.98945,1.53981,1.38353,2.0493,82.74,-0.2335,0.0604,0.2938,1043.8423,0.183825,-386.989383,-386.981846,-386.980902,-387.020649,31.849,-1974.991706168,-1988.9267985311,-2000.781698559,-1831.9855426131
gdb_60073,CC(C)CC1(CO1)C#N,2.35115,1.12798,0.96927,3.6695,79.72,-0.2967,0.0034,0.3001,1341.5102,0.168633,-403.147567,-403.137641,-403.136697,-403.182774,36.079,-1925.64941848,-1937.1962115891,-1948.458115612,-1791.4936418611
gdb_45950,O=C1COC(=O)C11CO1,2.32236,2.01999,1.17234,2.5434,59.31,-0.2652,-0.076,0.1891,967.5046,0.088266,-493.721218,-493.713834,-493.71289,-493.753561,26.63,-1398.0586765501,-1404.979473311,-1412.090405299,-1308.4441162601
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_123334,C#CCc1nccnn1,4.18218,1.10491,0.98562,2.3489,74.86,-0.2413,-0.0771,0.1641,1175.7025,0.101033,-395.701588,-395.693918,-395.692973,-395.735013,27.798,-1485.9463320721,-1493.5768415121,-1501.280141996,-1390.425029565
gdb_83547,OC1C2CCC1C21CN1,3.08305,1.47273,1.29105,1.2296,78.01,-0.2397,0.0604,0.3001,1051.4013,0.173242,-403.105223,-403.097485,-403.096541,-403.136965,31.482,-1899.0781773841,-1911.997960185,-1923.259864208,-1762.74808208
gdb_6177,CC(O)C1NC1(C)C,3.31406,1.30914,1.18555,2.1856,75.4,-0.2389,0.0737,0.3125,1149.226,0.186362,-366.24712,-366.237261,-366.236317,-366.281465,36.322,-1891.625252991,-1904.102014438,-1915.957541975,-1752.684720247
gdb_127395,CN1CC2=C(C1)N=NO2,3.04167,1.2449,0.90386,3.8522,79.85,-0.2283,-0.0671,0.1612,1232.7437,0.123688,-434.055379,-434.046943,-434.045999,-434.088766,30.238,-1570.934896014,-1579.861211539,-1588.751131542,-1461.7627627211
gdb_68313,CC12CC(C1)C2CC#C,2.93651,1.20655,1.01374,0.5445,88.69,-0.2571,0.0582,0.3153,1256.6641,0.1816,-349.877597,-349.868656,-349.867712,-349.911317,34.921,-2041.520837857,-2054.5755350931,-2066.430435121,-1900.3106050601
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_13502,CC(C)C1OCC1O,2.92377,1.7399,1.22526,2.4233,71.24,-0.2438,0.0595,0.3033,1043.4864,0.175412,-386.123505,-386.1143,-386.113356,-386.157407,33.414,-1826.3266664511,-1838.3252660401,-1849.587797572,-1693.845711353
gdb_20072,C1NC1C1CCCO1,4.22103,1.56631,1.42272,1.8113,70.87,-0.2365,0.0764,0.3129,954.2598,0.168029,-365.040261,-365.032807,-365.031863,-365.072642,28.03,-1762.161988674,-1774.370803778,-1785.040339305,-1635.359990026
gdb_45057,O=C1CN2CC2C11CO1,2.59993,1.82941,1.27731,2.8603,68.83,-0.2385,-0.0465,0.192,977.2634,0.1243,-437.851866,-437.844581,-437.843637,-437.883769,28.169,-1604.103766736,-1613.7529726291,-1622.642892632,-1494.360600253
gdb_125788,Cc1c2c(on1)CCC2,3.1321,1.49113,1.0391,3.4158,78.42,-0.2343,0.0024,0.2367,1147.3394,0.14971,-401.963904,-401.956132,-401.955188,-401.996319,29.403,-1810.741852927,-1821.863194934,-1831.939106947,-1688.205032952
gdb_75664,CC1C(=O)C2OC12C#N,2.98978,1.30377,1.10503,1.4433,68.19,-0.269,-0.0604,0.2086,1086.061,0.098981,-436.667262,-436.65917,-436.658226,-436.700153,29.269,-1488.6057152141,-1495.971415856,-1503.675343849,-1392.853489395
gdb_173,c1nnco1,10.38235,10.24473,5.15654,3.1035,31.41,-0.2889,-0.0178,0.2711,252.7276,0.046502,-262.065493,-262.06207,-262.061126,-262.091582,11.122,-714.796756918,-718.869917837,-722.425383831,-671.289047912
gdb_124030,C1OC1C1=CN=NN=N1,4.77089,1.17482,1.00608,4.5566,66.57,-0.2615,-0.0949,0.1666,1099.8906,0.088666,-448.839239,-448.832157,-448.831213,-448.871499,25.321,-1287.0435493241,-1294.153226294,-1301.264158282,-1196.9125491271
gdb_72210,OC12CC3CC=C(C1)C23,3.33074,1.70363,1.37421,1.6051,81.05,-0.2173,-0.0022,0.2151,967.7975,0.160541,-385.840122,-385.833009,-385.832065,-385.870966,30.1,-1881.6717052331,-1894.0957559241,-1904.764663942,-1751.771694652
gdb_41982,C1OC2CCCC3C1C23,2.39776,2.01372,1.57416,1.5309,80.02,-0.2366,0.0741,0.3107,961.457,0.187302,-387.099062,-387.092061,-387.091117,-387.13027,29.132,-2043.8162657791,-2058.087702966,-2069.942602994,-1900.7737067021
gdb_82625,CC1C2OC3C(O2)C13C,2.35488,2.06312,1.52341,1.9809,72.53,-0.2341,0.0872,0.3213,953.7199,0.160348,-423.022,-423.014481,-423.013537,-423.053505,30.271,-1859.1259343721,-1871.2945889,-1881.963496918,-1729.384683568
gdb_54682,CC(=O)C1=CNCCC1,3.29498,1.13601,0.87372,4.6387,86.19,-0.1956,-0.0123,0.1833,1337.1863,0.172242,-403.196489,-403.187468,-403.186524,-403.230344,33.735,-1956.348413778,-1968.463102532,-1979.725006555,-1821.344244991
gdb_8935,CC(CO)N(C)C=O,2.69323,1.45092,1.34018,4.7094,68.99,-0.2316,0.0392,0.2707,1053.9676,0.163496,-402.216303,-402.206391,-402.205447,-402.251431,34.151,-1735.954075289,-1746.619845762,-1757.289381289,-1610.6198201921
gdb_93325,NC1COC(=N)C1C#N,2.26208,1.70858,1.12064,4.5185,69.83,-0.2643,0.0019,0.2663,1066.3575,0.126231,-434.088691,-434.080477,-434.079533,-434.121764,30.336,-1591.838475822,-1600.904098345,-1609.794018348,-1482.469304703
gdb_116292,CCC1CCOC1CC,2.23421,1.1719,0.84211,1.2526,89.09,-0.2446,0.0816,0.3262,1500.9317,0.229432,-389.510604,-389.500364,-389.49942,-389.546566,37.876,-2301.3773348291,-2317.1704813411,-2331.397365389,-2134.576029994
gdb_60202,CC(C)OC1CC1C=O,2.46906,1.07647,0.84357,3.2273,81.12,-0.2375,-0.0138,0.2236,1433.1661,0.179151,-424.22207,-424.211928,-424.210984,-424.257848,36.852,-1984.329040088,-1996.628843997,-2008.483744025,-1843.8981734691
gdb_20900,CCn1cnc(n1)N,5.0345,1.41211,1.18494,2.2007,67.58,-0.2081,0.0226,0.2308,1021.9512,0.133028,-376.137201,-376.129502,-376.128558,-376.169538,28.102,-1513.856049865,-1523.244212014,-1532.134759526,-1406.414586394
gdb_58808,CC(O)C12CC(O)C1N2,3.49836,1.03917,0.97689,3.1055,75.01,-0.2469,0.0652,0.3121,1290.4673,0.169733,-440.238432,-440.228953,-440.228009,-440.272689,35.601,-1845.9921710021,-1857.8188331251,-1869.080737148,-1710.9842371611
gdb_84600,CC1C=CC2NC12C#C,2.55589,1.5811,1.21898,1.0246,83.98,-0.2286,0.0047,0.2333,1076.6167,0.147462,-364.763522,-364.75528,-364.754336,-364.795915,32.495,-1821.6761972521,-1832.5032375381,-1842.579149551,-1699.381595751
gdb_120461,CCCN1CC(O)C1=O,3.22252,0.85574,0.76499,2.6638,77.91,-0.2418,0.0251,0.267,1569.9714,0.169765,-440.305523,-440.295392,-440.294447,-440.341947,35.245,-1888.092377321,-1899.509903576,-1910.77118009,-1754.444255483
gdb_66380,CC1(CCCOC1)C=O,2.22016,1.47282,1.3051,2.6434,78.23,-0.2474,-0.0212,0.2262,1123.8314,0.182425,-424.250984,-424.242053,-424.241109,-424.284309,34.108,-2002.4728353141,-2015.5325526221,-2027.38745265,-1860.5026891181
gdb_85664,CC1OC(C#N)C(C)=C1,2.18027,1.50305,1.06684,4.3908,78.75,-0.2579,-0.005,0.2529,1186.964,0.146509,-401.975459,-401.966365,-401.965421,-402.009662,33.006,-1817.9927194221,-1828.284494531,-1838.360406544,-1696.577885539
gdb_122566,OCCCC1CC2OC12,4.9928,0.65093,0.62755,1.0036,78.76,-0.2505,0.0796,0.33,1797.3126,0.181541,-424.17955,-424.170135,-424.169191,-424.214825,34.369,-1957.6473574081,-1970.4033603601,-1982.258260388,-1816.9008537621
gdb_102667,CCC(CC)OC=NC,1.80457,1.025,0.69688,2.8075,90.97,-0.2412,0.0334,0.2747,1735.2581,0.214079,-405.55989,-405.548207,-405.547262,-405.598721,40.662,-2183.7005720591,-2197.6990428311,-2211.332303365,-2025.0769645121
gdb_29675,CN1C(=N)OC=CC1=N,2.38559,1.99321,1.0933,3.2579,76.05,-0.2353,-0.0328,0.2025,1048.024,0.126286,-434.102492,-434.094502,-434.093558,-434.135498,29.705,-1600.498727531,-1609.70491207,-1618.594832073,-1491.087513309
gdb_17719,C1N2C3C4C=CC13C24,4.9504,2.6033,2.13893,1.7476,68.41,-0.225,-0.0045,0.2205,659.1838,0.120727,-325.383571,-325.378436,-325.377492,-325.412292,22.365,-1487.444196055,-1497.5546210631,-1505.85217257,-1385.343461683
gdb_94261,CC1CCC1(C=O)C=O,1.92975,1.46614,1.26015,2.4681,77.02,-0.2528,-0.0515,0.2012,1141.3392,0.156526,-423.036605,-423.027092,-423.026148,-423.071429,34.053,-1868.2907033171,-1879.2081048991,-1889.877012917,-1740.6321548841
gdb_121650,CCCOC(=O)C1CO1,3.40706,0.79543,0.68238,2.0563,73.55,-0.2675,-0.0046,0.2629,1680.6432,0.157023,-460.17376,-460.163853,-460.162909,-460.210333,33.946,-1817.6808474491,-1828.3503829761,-1839.0192909941,-1690.8637885851
gdb_39571,C1OC2OC=NC2C=C1,3.52434,1.64471,1.17566,1.8779,69.34,-0.2482,-0.001,0.2472,991.0151,0.127049,-437.878177,-437.871589,-437.870645,-437.909118,26.144,-1620.6141560351,-1630.700735701,-1639.590655704,-1510.267325894
gdb_35577,N#CC1CC2OCOC12,2.93239,1.53675,1.29035,3.9722,67.58,-0.273,0.0225,0.2955,989.1637,0.126158,-437.884404,-437.87711,-437.876166,-437.91674,27.341,-1624.5216545781,-1634.1652128901,-1643.055132893,-1515.050199492
gdb_38349,C1C2CC1C=CCC=C2,2.30303,1.92786,1.31317,0.3125,87.99,-0.2291,0.0076,0.2367,1048.1141,0.186085,-349.940348,-349.932847,-349.931903,-349.971856,31.066,-2080.897655116,-2094.8559653121,-2106.71086534,-1938.2993724111
gdb_95822,CC1CCC(C)COC1,2.7791,1.1367,0.87092,1.2091,89.08,-0.2409,0.0811,0.322,1443.1814,0.23023,-389.504591,-389.494896,-389.493951,-389.538974,37.526,-2297.6041232121,-2313.7392621291,-2327.965518668,-2129.8119816661
gdb_113257,CC1(CC1CO)NC=O,1.98193,1.54462,1.13503,5.2044,75.83,-0.2455,0.0136,0.2591,1169.1087,0.1699,-440.297056,-440.287297,-440.286353,-440.331813,35.935,-1882.7792586181,-1894.4302182211,-1905.6921222441,-1748.0850792771
gdb_63355,CC1(C=CNC(=O)N1)C,2.64067,1.4118,1.14711,3.3472,78.54,-0.2114,0.0143,0.2257,1140.7886,0.159852,-419.274646,-419.265634,-419.26469,-419.308744,34.451,-1856.7884633471,-1868.019619429,-1878.688527447,-1728.314153214
gdb_104879,CCC1(CCOC1)CC,2.11756,1.29414,1.04931,1.4733,87.59,-0.2455,0.0752,0.3206,1333.6959,0.22934,-389.504496,-389.49437,-389.493426,-389.539799,38.154,-2297.5445098571,-2313.4091923951,-2327.636076443,-2130.3296765911
gdb_63044,CC1(O)C2CC3C2OC13,2.63298,2.02713,1.55175,2.2762,73.1,-0.239,0.069,0.308,919.8057,0.160665,-422.984315,-422.977243,-422.976299,-423.015246,29.999,-1835.4782577071,-1847.9274087581,-1858.596316776,-1705.376816737
gdb_81428,CC12OC1C1OC2C1O,2.44572,2.00876,1.49199,3.6601,66.63,-0.2401,0.05,0.29,922.7577,0.135176,-458.897369,-458.889724,-458.888779,-458.929109,30.03,-1644.5856273441,-1654.897482741,-1664.37977124,-1528.106779255
gdb_33390,C(#N)C(C#N)(C#N)C#N,1.53182,1.53179,1.53175,0.0002,61.16,-0.3963,-0.0715,0.3249,1008.4589,0.040767,-409.37171,-409.363317,-409.362373,-409.405168,27.771,-1131.025986654,-1133.759415858,-1138.498363826,-1068.644689455
gdb_87422,CN1CC11C2C3CC1C23,3.37991,1.44299,1.3657,1.3417,82.89,-0.2205,0.0977,0.3181,1045.1535,0.171754,-365.925703,-365.918124,-365.91718,-365.957433,30.77,-1923.103614467,-1936.123798708,-1947.385702731,-1787.022012727
gdb_12573,C1COCC(CO1)O,3.25112,1.82903,1.28861,1.1584,64.04,-0.247,0.0637,0.3107,949.5747,0.154856,-422.05582,-422.048096,-422.047152,-422.087727,29.146,-1647.520486937,-1658.670694358,-1668.74723388,-1526.902589484
gdb_74951,CC1=CC2COC(C1)O2,3.11794,1.50272,1.3295,1.4563,76.38,-0.2363,0.0158,0.2522,1041.6825,0.16134,-423.046852,-423.039418,-423.038474,-423.078531,29.651,-1874.7207880401,-1886.9427808331,-1897.611688851,-1745.0887238021
gdb_96635,CC(=NC)N(C)C(=O)C,3.00456,1.10431,0.84847,1.8822,84.85,-0.2352,-0.0063,0.2289,1416.4336,0.179549,-420.442689,-420.431657,-420.430713,-420.479376,38.545,-1961.89433832,-1973.63503171,-1985.489931738,-1821.673687216
gdb_103327,CC1(CO)C2OC1C2O,2.13567,1.90211,1.20658,2.832,71.13,-0.2429,0.0459,0.2888,1058.407,0.157802,-460.074516,-460.065793,-460.064849,-460.10736,33.969,-1755.4043442531,-1766.8168504361,-1777.485758454,-1626.247304328
gdb_61833,CC(OC=O)C1CC1O,2.17577,1.23262,0.8724,5.6371,73.31,-0.2605,0.0194,0.2799,1341.3497,0.15674,-460.168526,-460.158705,-460.157761,-460.203793,35.221,-1814.3964653431,-1825.119966644,-1835.788874662,-1686.7598797251
gdb_130587,c1c2c(on1)C=CC2=O,3.58032,1.6516,1.13023,2.2291,67.51,-0.2511,-0.109,0.1421,955.9628,0.079464,-435.484636,-435.47848,-435.477536,-435.515289,23.624,-1374.3488764941,-1381.152329072,-1387.670265055,-1290.563247305
gdb_15067,OCC(C#N)N1CC1,2.58893,1.85487,1.24222,5.1149,65.76,-0.2699,0.0213,0.2911,980.8289,0.130179,-379.89018,-379.882033,-379.881088,-379.923094,29.181,-1519.723259015,-1528.830924641,-1537.720844644,-1413.0040584031
gdb_70203,CC12CCC(=O)CC1N2,3.21878,1.26193,1.07517,1.5567,78.57,-0.2352,-0.0193,0.2159,1179.1823,0.171822,-403.165624,-403.157225,-403.156281,-403.19891,32.706,-1936.980348493,-1949.485347845,-1960.747251868,-1801.6191270851
gdb_23962,c1[nH]c(c(n1)C#N)C#N,2.03888,1.91687,0.98799,7.0888,71.71,-0.2768,-0.0786,0.1982,1062.1287,0.068714,-410.651788,-410.644757,-410.643812,-410.683741,25.098,-1306.434832442,-1311.8000343921,-1317.724346861,-1229.738172426
gdb_90111,CC1OC23CC(C=C2)C13,3.11815,1.67078,1.49597,1.6721,80.28,-0.2227,0.0027,0.2254,966.1895,0.159633,-385.758898,-385.751716,-385.750772,-385.789886,30.297,-1830.702914217,-1843.083666787,-1853.752574805,-1700.893264932
gdb_131655,c1c([nH]nc1C#N)CO,4.47505,0.93331,0.78284,7.9688,72.07,-0.2617,-0.0265,0.2352,1355.2127,0.102543,-432.891935,-432.883772,-432.882828,-432.925872,28.735,-1468.714934932,-1476.035454926,-1483.739382919,-1373.2588933611
gdb_34778,N#CC1C2CC(C#N)N12,2.20822,1.93385,1.28181,6.237,69.62,-0.2806,-0.0191,0.2614,965.0694,0.101834,-395.694955,-395.687409,-395.686465,-395.727231,27.655,-1481.784064875,-1489.4923854311,-1497.196313424,-1385.5417545271
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_4536,Cn1cc(c(c1)N)N,3.82716,1.67568,1.18036,1.1944,73.65,-0.1672,0.0582,0.2254,1009.1722,0.143522,-360.061805,-360.053093,-360.052149,-360.095061,31.7,-1615.148552645,-1624.79022843,-1634.273771947,-1501.906395978
gdb_123676,C1C2OC1C1=NNN=C21,4.3168,1.6282,1.42194,1.635,66.35,-0.2458,-0.0082,0.2376,876.6082,0.104905,-432.798825,-432.792947,-432.792003,-432.828981,23.691,-1410.2875719421,-1419.041950001,-1426.745877994,-1312.4589188421
gdb_127936,CN=C1NN=CC(C)=N1,3.69678,1.2061,0.91985,2.9876,83.3,-0.2178,-0.0666,0.1512,1263.2084,0.13619,-414.194344,-414.185693,-414.184748,-414.227846,31.452,-1645.865745704,-1655.545699538,-1665.027988037,-1530.028211813
gdb_34833,C#CC1C2CC1C2C#N,3.53656,1.16879,0.97944,3.9252,80.77,-0.271,0.0155,0.2865,1182.3257,0.124624,-363.540378,-363.532725,-363.53178,-363.572553,29.663,-1681.99394887,-1691.4134864691,-1700.302778963,-1572.9335121791
gdb_93130,CN1CC=CCC1C=O,2.54264,1.41479,0.95779,2.5811,82.03,-0.2256,-0.0234,0.2022,1230.7096,0.170755,-403.154005,-403.14521,-403.144266,-403.187586,32.987,-1929.689321422,-1941.9458272101,-1953.207731233,-1794.513215169
gdb_34846,N#CC1C2CC1C=CC2,3.7015,1.28707,1.19439,4.2601,80.8,-0.2525,-0.0037,0.2488,1076.7568,0.150728,-364.827079,-364.819944,-364.819,-364.85846,28.777,-1861.558786765,-1873.0804795141,-1883.156391527,-1738.629146156
gdb_17293,CC12COC1C1OC21,3.1603,2.50971,1.90921,2.9608,63.12,-0.2432,0.0522,0.2955,754.9736,0.130063,-383.664618,-383.657999,-383.657055,-383.695,26.072,-1539.0561837961,-1549.123310683,-1558.013858195,-1431.108320562
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_54299,C1CC1(C(=O)N)C(=O)N,2.43585,1.60434,1.04575,3.7541,69.48,-0.2456,0.0093,0.2549,1114.0499,0.135816,-455.208948,-455.199688,-455.198744,-455.243659,34.137,-1679.2291442161,-1688.526945069,-1698.009861077,-1564.2544352
gdb_126379,CCc1ncc(nn1)O,4.77301,1.03136,0.90585,1.155,75.1,-0.2382,-0.0696,0.1687,1278.779,0.124989,-434.09533,-434.087295,-434.086351,-434.128732,29.568,-1596.004508073,-1605.182454707,-1614.07237471,-1486.841787415
gdb_19053,CC1OC2CN3C2C13,3.69079,2.24875,2.05126,0.6507,66.28,-0.23,0.0816,0.3116,750.6129,0.144058,-363.813537,-363.807192,-363.806248,-363.843677,25.58,-1620.2332580721,-1631.360875169,-1640.844418686,-1505.395973527
gdb_119776,CCOC1=NC(C)CN1,3.91825,0.88572,0.7543,1.4423,81.65,-0.2125,0.0628,0.2753,1579.9122,0.18322,-420.436719,-420.427146,-420.426201,-420.471731,34.879,-1958.14810959,-1970.804338611,-1982.65861113,-1816.876380911
gdb_48076,O=CC(=O)C12CCC1N2,2.82992,1.45067,1.09064,2.6784,70.98,-0.2431,-0.0846,0.1585,1096.5565,0.123164,-437.857627,-437.849399,-437.848455,-437.890999,29.782,-1607.7188460851,-1616.7763109911,-1625.666230994,-1498.897490323
gdb_105957,CCC12C3C4C(N13)C24C,3.0255,1.48578,1.17962,1.9311,81.9,-0.2042,0.0716,0.2758,1127.5445,0.169795,-365.902982,-365.894501,-365.893557,-365.935873,32.754,-1908.8459824781,-1921.3001536011,-1932.562057624,-1773.4929186871
gdb_77432,CC12CC(=O)C1(C)C2O,2.34325,1.4944,1.20155,4.0009,77.34,-0.2363,-0.0062,0.2301,1117.8546,0.156457,-423.023932,-423.014329,-423.013385,-423.057957,35.46,-1860.3382817601,-1871.199207532,-1881.8681155501,-1732.178353636
gdb_67859,OC12C=CCC1C2C=O,2.32602,1.4817,1.17658,2.5914,74.7,-0.2317,-0.0203,0.2115,1093.1441,0.135113,-421.82481,-421.816697,-421.815753,-421.857425,31.065,-1735.7300545761,-1745.74886327,-1755.231779278,-1620.056300534
gdb_58464,CC(O)C1(O)CC(C)C1,2.98353,0.99228,0.95768,2.216,81.76,-0.2489,0.0597,0.3086,1405.1607,0.203601,-425.424367,-425.414125,-425.413181,-425.459092,39.467,-2110.9296083471,-2124.943766844,-2137.984658882,-1956.467012979
gdb_132056,Cc1c(ncoc1=O)F,2.38909,1.86712,1.05485,1.3153,63.66,-0.2598,-0.0666,0.1932,1020.3302,0.088555,-497.918807,-497.911252,-497.910308,-497.951282,27.151,-1413.2167839541,-1420.030276676,-1427.141208664,-1323.720195356
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_36299,N#CCC1C2OC=NC12,3.68928,1.18315,1.11839,3.0846,68.07,-0.2629,-0.0054,0.2575,1089.5214,0.114267,-416.810968,-416.803615,-416.802671,-416.844006,27.04,-1566.511585073,-1575.22956761,-1583.526491608,-1464.114038944
gdb_28614,Cc1ccc(cc1)C=O,5.01041,0.9853,0.82759,3.7063,87.79,-0.2503,-0.0576,0.1927,1351.9326,0.136782,-384.782146,-384.773932,-384.772988,-384.816398,29.974,-1845.6338633631,-1855.5899211571,-1865.072837165,-1731.2433652261
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_58394,CC(N)C(OC=N)C#N,2.15007,1.19545,0.80479,4.2884,75.67,-0.2622,0.0023,0.2645,1404.4669,0.14574,-435.262955,-435.252527,-435.251583,-435.299371,35.901,-1700.848084284,-1710.301507369,-1720.377419382,-1580.20571398
gdb_54331,C1CC1(C(=O)N)OC=O,2.57142,1.3652,0.98718,6.8323,66.88,-0.2624,0.0009,0.2633,1170.1234,0.122281,-475.057181,-475.048135,-475.047191,-475.091645,32.782,-1596.2649243081,-1604.8084593431,-1613.698379346,-1487.8727847021
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_48219,C(=O)C(C=O)(C=O)C#N,1.74522,1.4394,1.43903,0.4838,60.76,-0.2959,-0.0815,0.2143,1033.9171,0.072424,-472.634269,-472.624887,-472.623943,-472.669699,30.225,-1331.5690779281,-1336.347558963,-1342.8654949461,-1250.52503556
gdb_114709,CCC1CC2CN2C1=O,3.20766,1.28794,1.01543,3.6169,78.61,-0.2437,-0.0065,0.2372,1219.7825,0.171816,-403.164305,-403.155805,-403.154861,-403.197703,32.261,-1936.1526641221,-1948.5942850651,-1959.856189088,-1800.8617237221
gdb_81223,CC1C2CC11OCC1O2,2.51291,1.89232,1.46075,0.8682,74.59,-0.2396,0.0531,0.2926,970.235,0.160381,-422.937892,-422.93067,-422.929725,-422.96913,29.745,-1806.3474074,-1818.7024321011,-1829.3707126101,-1676.4386116931
gdb_119765,C1CC(=O)C=C1CCO,4.64515,0.73941,0.67504,4.1304,80.8,-0.2324,-0.0394,0.193,1638.8446,0.15885,-423.064893,-423.055566,-423.054622,-423.100543,33.163,-1886.0416779091,-1897.075796165,-1907.744704183,-1758.9014519101
gdb_65366,NC1(CC1N1CC1)C#N,3.32337,0.99893,0.97701,4.9444,79.06,-0.2378,0.0267,0.2645,1290.729,0.147525,-398.082967,-398.074025,-398.07308,-398.116835,33.209,-1724.579847155,-1734.966376123,-1745.041660627,-1602.594607591
gdb_17512,N#CC12CC3C(O1)C23,5.06899,1.84304,1.68123,4.6351,61.8,-0.2603,-0.0089,0.2514,761.7208,0.096157,-361.398232,-361.392314,-361.391369,-361.42817,23.186,-1360.310872655,-1368.152225119,-1375.263157107,-1272.088754836
gdb_119505,COCC12NC1C1OC21,5.11279,0.95899,0.90922,4.0339,72.23,-0.2155,0.0578,0.2733,1315.1395,0.145986,-438.96053,-438.952154,-438.95121,-438.993967,31.173,-1671.9487847981,-1682.69048386,-1692.766395873,-1549.797255349
gdb_56089,CC(=O)NCC#CC=O,5.33067,0.528,0.51153,4.4574,79.55,-0.2606,-0.0667,0.1939,2080.8308,0.121089,-437.893935,-437.883496,-437.882552,-437.9325,33.845,-1630.502442857,-1638.172485364,-1647.062405367,-1524.9397413321
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_49446,O=CC1C2C3CCN2C13,4.34131,1.29379,1.15051,1.577,76.27,-0.2415,-0.0308,0.2107,1078.1133,0.149113,-401.894524,-401.887406,-401.886462,-401.926301,27.858,-1767.2052785071,-1778.7370114001,-1788.812923413,-1644.2681077901
gdb_121255,CCCC1COC2CC12,3.87597,0.86591,0.78033,1.5006,84.85,-0.2261,0.0829,0.3091,1562.526,0.206618,-388.284538,-388.27543,-388.274486,-388.318774,34.803,-2159.861505149,-2174.587886361,-2187.628778399,-2005.3480815521
gdb_55099,CC(=O)C1CC2(CC2)O1,4.08207,1.00767,0.93534,3.5315,76.74,-0.2281,-0.0155,0.2127,1324.6374,0.156568,-423.008736,-422.999549,-422.998605,-423.043918,33.456,-1850.8026549961,-1861.924624512,-1872.59353253,-1723.368754785
gdb_48853,O=CC12CN1CCCC2,2.77178,1.37479,1.13331,3.1988,79.42,-0.2321,-0.0211,0.211,1146.8368,0.172282,-403.146733,-403.138593,-403.137649,-403.17947,31.64,-1925.126075974,-1937.793600157,-1949.05550418,-1789.420352125
gdb_110444,CC1C2C3C2N1C3CO,2.87778,1.41249,1.14502,3.0608,78.17,-0.2351,0.0828,0.318,1133.8082,0.171825,-403.068756,-403.060701,-403.059757,-403.101218,31.903,-1876.194806681,-1888.9156691291,-1900.177573152,-1740.3165178571
gdb_95972,CC(=O)C1COCC1O,2.2863,1.54209,1.17248,3.2254,71.07,-0.2499,-0.0299,0.22,1122.9468,0.15865,-460.181447,-460.172369,-460.171425,-460.216079,32.927,-1822.5045091321,-1833.69424962,-1844.363157638,-1694.469455299
gdb_16983,C1CC23CC(OC2)C13,3.84527,2.15511,2.07365,1.6943,71.88,-0.2301,0.0705,0.3006,759.4694,0.156467,-347.705465,-347.699576,-347.698631,-347.734974,25.406,-1701.0212767681,-1713.324218222,-1723.400130235,-1579.4106600771
gdb_77267,CN1C(CC=O)C1C#N,2.68792,1.05001,0.97594,3.4333,74.03,-0.2566,-0.0396,0.2171,1267.6772,0.133586,-417.990927,-417.981419,-417.980475,-418.026558,32.811,-1679.09485729,-1688.2376634201,-1697.720579428,-1564.953480226
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_16143,O=CC12CC1OCC2,3.9666,1.73075,1.4537,2.42,65.7,-0.2414,-0.0191,0.2223,874.9803,0.131056,-383.740716,-383.733757,-383.732813,-383.771903,26.342,-1586.8083636781,-1596.6621375051,-1605.552685017,-1479.365645189
gdb_16358,CC1OC(=N)C11CO1,2.60179,2.38504,1.44442,3.1453,63.23,-0.2687,0.0025,0.2712,870.8103,0.11794,-399.77385,-399.766452,-399.765508,-399.805489,27.314,-1458.99607554,-1467.685192663,-1475.98274417,-1358.214365086
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_20663,Cc1cnn[nH]c1=O,3.42826,2.31127,1.39229,1.4456,63.34,-0.2584,-0.0761,0.1823,822.3018,0.096876,-394.795936,-394.789226,-394.788282,-394.826895,24.491,-1312.322749389,-1319.665859707,-1326.777419204,-1224.125104421
gdb_17689,C1CC1C12CN(C1)C2,4.7349,1.49444,1.45249,2.0131,75.17,-0.2257,0.0833,0.309,949.5075,0.167411,-327.831377,-327.82443,-327.823486,-327.862862,27.545,-1767.761251481,-1780.2888411571,-1790.958376684,-1640.6530284411
gdb_5525,CCc1c(cco1)N,3.10394,1.8364,1.23493,1.5641,71.79,-0.1857,0.0298,0.2155,994.317,0.142767,-363.892451,-363.884258,-363.883313,-363.925551,30.025,-1669.752503298,-1679.720483763,-1689.203399771,-1556.772645393
gdb_77503,CC1C2(C)OC1(C)C2C,1.808,1.76224,1.25459,1.7383,86.68,-0.2263,0.0882,0.3145,1193.3956,0.202482,-388.252636,-388.242366,-388.241422,-388.286798,39.052,-2139.842713031,-2153.8399287851,-2166.880820823,-1985.282853768
gdb_78336,CC1C2N1C(=O)C21CC1,2.90832,1.36808,1.07102,4.067,78.18,-0.2404,-0.0076,0.2328,1169.1488,0.146974,-401.92193,-401.913652,-401.912707,-401.954674,31.467,-1784.402790161,-1795.2066126141,-1805.281897118,-1662.072420647
gdb_18608,CN1C2C=CC(=O)C12,3.27609,2.16233,1.79682,3.0625,66.59,-0.2329,-0.067,0.1659,781.9746,0.119479,-362.650731,-362.643975,-362.643031,-362.681484,25.844,-1518.413647732,-1527.5062531421,-1535.803804649,-1417.331987976
gdb_70004,OC12CC1C1COC2O1,3.0622,1.74541,1.6299,1.9319,65.4,-0.2471,0.0766,0.3237,886.2866,0.137972,-458.933496,-458.926888,-458.925944,-458.964038,27.842,-1667.2556449871,-1678.2182272171,-1687.7011432251,-1550.025041116
gdb_45090,O=C1CC2NC2C2CC12,2.71685,1.72209,1.24026,3.5341,75.1,-0.2295,-0.0078,0.2217,1014.8009,0.150274,-401.941106,-401.933952,-401.933008,-401.972747,28.927,-1796.435902745,-1807.945045314,-1818.020957327,-1673.4133908041
gdb_32275,[NH3+]CC1=NC=NC=C1[O-],3.14782,1.45468,1.02745,4.4091,74.08,-0.2312,-0.0323,0.1989,1109.8177,0.127903,-434.120371,-434.112954,-434.11201,-434.152352,28.442,-1611.717960942,-1621.2837081381,-1630.173628141,-1501.6635499951
gdb_58939,CC(O)C12CC3CC1N23,3.45305,1.3889,1.15166,2.26,77.92,-0.2441,0.0757,0.3198,1116.1359,0.171962,-403.094228,-403.086211,-403.085267,-403.126595,32.011,-1892.1787159291,-1904.923423719,-1916.185327742,-1756.24081375
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_118213,[NH3+]C(CCO)CC([O-])=O,4.26281,0.64552,0.5836,6.8421,72.48,-0.2463,0.0303,0.2766,1839.6925,0.170357,-477.452706,-477.442548,-477.441604,-477.488727,36.268,-1843.7751817051,-1855.175137708,-1866.4370417311,-1709.618150068
gdb_16730,N#CC1CC2CC2O1,3.83696,1.7671,1.73578,4.1609,63.63,-0.2579,0.0167,0.2746,812.5185,0.120475,-362.658592,-362.651978,-362.651034,-362.689431,25.252,-1523.346495981,-1532.528207669,-1540.825759176,-1422.318801999
gdb_32430,Cc1c([nH]cc1NC)C,3.06619,1.18229,0.86874,1.3122,88.61,-0.1651,0.0592,0.2243,1380.5571,0.18207,-383.309551,-383.299139,-383.298195,-383.344995,37.571,-2015.024897841,-2027.1552743201,-2039.010174348,-1874.280276722
gdb_129003,[N-]1[NH+]=CC=C2N=CC=C12,3.95339,1.73519,1.20591,4.5015,80.61,-0.2091,-0.0584,0.1507,938.9256,0.106235,-395.769079,-395.76322,-395.762275,-395.799126,24.037,-1528.297541991,-1537.06447023,-1544.767770714,-1430.656514082
gdb_20940,CCNc1ncno1,7.4506,1.16163,1.02481,3.6071,64.46,-0.2318,0.0087,0.2404,1118.6325,0.120113,-395.988259,-395.98068,-395.979736,-396.020991,26.616,-1432.664542882,-1441.239453367,-1449.537004874,-1332.208509599
gdb_131852,c1c(cn[nH]1)NCCO,5.49169,0.75375,0.68406,3.0597,75.65,-0.1843,0.0328,0.2171,1597.5978,0.149729,-435.263747,-435.254904,-435.25396,-435.298335,32.162,-1701.3450714121,-1711.793096262,-1721.869008275,-1579.555614656
gdb_19695,COC1C2C3OC1C23,4.87017,1.74437,1.61137,2.0826,63.7,-0.2311,0.0743,0.3054,837.9876,0.130288,-383.652302,-383.645524,-383.644579,-383.683571,25.651,-1531.3277829521,-1541.2951359081,-1550.185055911,-1423.936520201
gdb_53445,CC#CC1CCCCO1,4.29452,0.79801,0.70647,1.1039,88.83,-0.2366,0.048,0.2846,1664.5561,0.182864,-387.080144,-387.070698,-387.069754,-387.11621,34.458,-2031.9450505171,-2044.6822281991,-2056.537128227,-1891.9509301621
gdb_19277,OCC1C2NC2C1=O,3.38358,1.86974,1.3778,4.3749,61.14,-0.2444,-0.0303,0.2141,882.8979,0.118807,-399.754974,-399.747641,-399.746697,-399.786815,27.093,-1447.151215656,-1455.881120864,-1464.178672371,-1346.49626202
gdb_51770,O=COC1COC1C#N,2.53332,1.19761,0.88272,5.6608,63.78,-0.2991,-0.0207,0.2785,1241.7968,0.099466,-473.81796,-473.80952,-473.808576,-473.852665,28.489,-1446.4942137331,-1453.640913734,-1461.344841727,-1351.6242655681
gdb_87767,CC12CN1C1(CC1O)C2,3.55903,1.24416,1.07882,2.4512,79.77,-0.2311,0.0724,0.3035,1181.9599,0.169746,-403.085769,-403.077033,-403.076089,-403.118659,34.273,-1886.8706172981,-1899.164146117,-1910.42605014,-1751.260902326
gdb_12630,CC1N=CN(C)C1=O,3.35222,2.05106,1.38303,2.442,66.62,-0.2437,-0.0143,0.2293,899.4727,0.131084,-379.97716,-379.969227,-379.968282,-380.009613,28.096,-1574.303991835,-1583.545944387,-1592.43586439,-1467.295509574
gdb_36589,C#CCOC1(CC1)C#N,3.00632,0.99679,0.82125,3.4868,76.69,-0.2738,0.0028,0.2766,1378.4698,0.121397,-400.693451,-400.684274,-400.68333,-400.728118,33.049,-1641.372781264,-1649.8353676381,-1658.725287641,-1533.620073329
gdb_111879,COC1C2NCCOC12,2.65722,1.46753,1.30367,1.2448,75.05,-0.2068,0.0648,0.2716,1087.9918,0.172034,-440.229429,-440.220887,-440.219943,-440.262645,32.297,-1840.342707475,-1852.757345531,-1864.019249554,-1704.6815367651
gdb_113580,CCC1NC11CCOC1,4.17931,0.90272,0.83207,1.5448,82.55,-0.2373,0.0747,0.312,1478.1967,0.19514,-404.331689,-404.322526,-404.321582,-404.366357,34.23,-2040.845010664,-2054.647698628,-2067.095594661,-1892.980044922
gdb_100660,CC(CO)C(C)(O)C=O,2.25391,1.13058,0.99559,2.4783,74.92,-0.2466,-0.03,0.2166,1315.7868,0.177987,-461.365339,-461.354222,-461.353278,-461.401352,40.121,-1937.5557742461,-1949.243129371,-1961.098029399,-1797.0163485701
gdb_7219,CC#CC(C)C(C)O,3.63506,1.01546,0.92597,1.2845,80.12,-0.2363,0.0592,0.2955,1370.3266,0.173803,-348.986454,-348.9759,-348.974956,-349.022969,36.738,-1877.001783255,-1888.1545007121,-1899.417032244,-1746.416532846
gdb_55979,CC(=O)OC1CCC1=O,3.282,0.9731,0.88748,2.794,71.36,-0.2479,-0.0305,0.2174,1364.1478,0.13315,-459.006197,-458.996916,-458.995971,-459.042363,32.118,-1712.8761767961,-1722.161427469,-1731.643715968,-1599.1746835411
gdb_77283,CC1C(OC=N)C1C=O,1.99996,1.23345,0.91101,3.2307,76.41,-0.2503,-0.0298,0.2206,1329.2098,0.145131,-439.073073,-439.063377,-439.062433,-439.108772,33.675,-1742.5705301851,-1752.483917367,-1762.55982938,-1621.838426094
gdb_61146,CN(CC#C)C(=O)C#C,3.40182,0.97864,0.85152,3.4859,80.19,-0.2537,-0.0304,0.2233,1349.1426,0.120703,-400.696613,-400.686656,-400.685712,-400.732155,34.976,-1643.3569647221,-1651.3300940761,-1660.220014079,-1536.153327162
gdb_73019,OC12COC1C21COC1,2.85343,1.46779,1.17664,1.7089,68.13,-0.2362,0.0516,0.2878,1059.0981,0.134917,-458.872796,-458.86476,-458.863816,-458.905544,30.056,-1629.1658486871,-1639.232348065,-1648.715264073,-1513.31952967
gdb_122472,COCCC1NC1C#N,3.66914,0.69201,0.61959,5.4517,78.27,-0.2591,0.0144,0.2735,1794.2402,0.158356,-419.178651,-419.168826,-419.167882,-419.214768,34.038,-1796.550736892,-1807.271728157,-1817.940636175,-1669.34336743
gdb_35397,C#CC1OC2C3CN3C12,3.18306,1.60359,1.33993,0.4449,73.41,-0.2358,0.009,0.2449,963.8477,0.12404,-400.620114,-400.612946,-400.612002,-400.651576,28.575,-1595.3531537311,-1605.0764056861,-1613.966325689,-1485.589279451
gdb_13999,C#CC1OC11CCC1,4.30109,1.47575,1.2748,1.8448,71.69,-0.2572,0.0186,0.2759,978.183,0.128954,-346.538079,-346.53049,-346.529546,-346.570003,28.717,-1596.327675208,-1605.786745874,-1614.677293386,-1489.603454524
gdb_27645,Cc1nc(c(o1)N)C#C,3.11254,1.2868,0.91659,3.0933,80.08,-0.1944,0.0089,0.2032,1223.8018,0.111536,-416.820548,-416.811743,-416.810798,-416.853858,32.354,-1572.523121293,-1580.329960762,-1588.626257251,-1470.2962576121
gdb_123440,C(C1CN1)C1=NOC=C1,5.24682,0.90866,0.80339,1.9156,73.9,-0.2532,-0.0108,0.2424,1379.7115,0.137557,-417.972204,-417.964429,-417.963485,-418.005885,28.622,-1667.346006283,-1677.57628551,-1687.059201518,-1551.980986669
gdb_104364,CCC1(C)OCCC1=O,2.30531,1.42615,1.16995,1.667,78.32,-0.238,-0.0215,0.2164,1185.703,0.180889,-424.262951,-424.253311,-424.252367,-424.297492,35.755,-2009.9822355171,-2022.597048944,-2034.451948972,-1868.775140265
gdb_70833,CC12CC3(C)C1COC23,2.47129,1.85022,1.37366,1.4738,82.32,-0.2282,0.0938,0.322,1039.3752,0.182748,-387.064252,-387.056005,-387.05506,-387.096416,32.828,-2021.9726774891,-2035.4622384621,-2047.316510981,-1879.530017016
gdb_117088,CCCC(=O)C(=NC)N,3.0536,0.8233,0.65956,1.7983,83.59,-0.2391,-0.0476,0.1915,1749.5652,0.179974,-420.443158,-420.432151,-420.431207,-420.480183,38.759,-1962.1886400411,-1973.945021156,-1985.799921184,-1822.180086979
gdb_120617,OCCC1CC1(O)C=O,3.46803,0.77468,0.70642,2.0274,73.95,-0.2482,-0.0271,0.2211,1603.1937,0.156002,-460.149603,-460.139438,-460.138494,-460.185297,36.148,-1802.5221125361,-1813.0297507411,-1823.698658759,-1675.1534732611
gdb_98366,COC(=O)C(C)OC=N,2.1345,1.2705,0.83843,2.6196,71.52,-0.2584,-0.0032,0.2552,1368.5697,0.144607,-476.248637,-476.238254,-476.23731,-476.286021,34.92,-1716.0626674981,-1725.544328488,-1735.620240501,-1596.1318924
gdb_30015,Cn1ccc2c1COC2,3.11179,1.56167,1.06071,2.9387,79.61,-0.1964,0.0406,0.237,1112.7361,0.149649,-401.970435,-401.962276,-401.961332,-402.003961,29.628,-1814.840114206,-1825.71861023,-1835.794522243,-1693.00045673
gdb_43840,O=C1OC2(CC2)C2CN12,3.16671,1.57528,1.22689,4.9663,69.26,-0.2628,0.0136,0.2764,1009.0751,0.124999,-437.884621,-437.877518,-437.876573,-437.916252,27.837,-1624.6578240311,-1634.421236562,-1643.310529056,-1514.7439751
gdb_14263,C1C2OC1C=CC=C2,3.253,2.7059,1.88154,1.625,70.52,-0.2209,-0.0468,0.1742,743.1907,0.13355,-346.587754,-346.581809,-346.580865,-346.617413,24.475,-1627.4991847831,-1637.989880245,-1646.880427757,-1519.353656214
gdb_81554,OC1C2OC1C21CCC1,4.14677,1.20362,1.06669,1.979,75.25,-0.2469,0.0676,0.3146,1158.9504,0.159406,-422.939502,-422.931856,-422.930912,-422.971607,30.687,-1807.3576968901,-1819.446657775,-1830.115565793,-1677.992951486
gdb_91309,OC1CC2CC(C#N)C12,2.14893,1.89941,1.25776,4.406,74.76,-0.2638,0.0171,0.2809,1027.3107,0.149143,-401.934021,-401.926176,-401.925232,-401.966406,30.587,-1791.99000148,-1803.0655353301,-1813.141447343,-1669.4343562351
gdb_129899,c1c(nnc(n1)CO)N,5.06022,1.04733,0.87588,4.8274,72.99,-0.238,-0.0717,0.1663,1252.5141,0.113519,-450.135867,-450.127742,-450.126798,-450.16917,29.932,-1472.837669062,-1481.069959633,-1489.366883631,-1369.99019898
gdb_82518,CC1C2OC3(C)CC3C12,3.14669,1.40006,1.31903,1.2058,81.63,-0.23,0.0795,0.3095,1098.3444,0.18287,-387.059445,-387.051154,-387.050209,-387.091723,33.375,-2018.956241726,-2032.418192303,-2044.272464822,-1876.585117279
gdb_88166,CC1NC11COCC1O,2.65328,1.32836,1.15664,0.641,74.74,-0.2387,0.073,0.3117,1162.9766,0.17138,-440.258869,-440.250041,-440.249097,-440.292505,33.548,-1858.816572435,-1871.0517429171,-1882.31364694,-1723.418955505
gdb_103165,OCC1(O)C(O)CC1=O,2.02721,1.58797,1.19129,2.9921,64.7,-0.2329,-0.036,0.1969,1090.1586,0.13303,-496.089809,-496.080398,-496.079454,-496.124161,34.551,-1628.6676065411,-1637.870653535,-1647.353569543,-1513.571788288
gdb_24491,c1c2c(ncn1)C=CC2,3.9652,1.64678,1.17192,3.4255,79.76,-0.2448,-0.0491,0.1957,979.815,0.117039,-379.74552,-379.739414,-379.73847,-379.77587,24.557,-1662.118228804,-1671.6193425731,-1679.916266571,-1558.289962155
gdb_43545,O=C1NC(C#C)C11CN1,2.5496,1.46969,1.08334,2.3637,73.03,-0.252,0.0092,0.2612,1097.5361,0.111785,-416.75843,-416.750047,-416.749103,-416.791744,30.826,-1533.543517231,-1541.615165498,-1549.912089496,-1431.319163586
gdb_132901,CC1=CNC(=N)N=C1F,3.13712,1.41145,0.97936,4.4649,74.09,-0.2109,-0.0445,0.1664,1131.6165,0.113894,-458.149446,-458.141674,-458.14073,-458.18191,29.085,-1533.402955215,-1541.8573839721,-1550.15430797,-1430.4243357521
gdb_103076,CCC1(C)C(O)C1(C)O,2.07521,1.33963,1.12527,2.1508,82.29,-0.2286,0.0647,0.2933,1266.6671,0.201807,-425.413368,-425.402083,-425.401139,-425.448918,41.987,-2104.0276368561,-2117.3873034661,-2130.428195504,-1950.082736413
gdb_91329,CC1CC2(O)CC(C2)O1,2.84272,1.45362,1.17251,1.2397,78.07,-0.2386,0.0765,0.3151,1126.3902,0.183106,-424.222145,-424.213867,-424.212923,-424.254352,33.729,-1984.3761032631,-1997.845583948,-2009.700483976,-1841.704402005
gdb_78474,CN1C2C1C1OCC2O1,3.43706,1.51859,1.48777,2.5032,70.5,-0.2328,0.0777,0.3104,967.941,0.149603,-439.039112,-439.032322,-439.031377,-439.069978,27.957,-1721.259697036,-1732.9966253721,-1743.071909876,-1597.494841948
gdb_56688,NC(C#N)C1(O)COC1,2.49786,1.30608,1.12879,3.7603,68.14,-0.2616,0.015,0.2766,1132.8539,0.135536,-455.117066,-455.107876,-455.106932,-455.151331,33.137,-1621.572362278,-1630.914088761,-1640.397004769,-1506.317784248
gdb_52190,N=COCC1NC1C#N,3.7699,0.81542,0.78091,3.1946,72.5,-0.2663,-0.0011,0.2652,1458.1234,0.124231,-434.039038,-434.03011,-434.029166,-434.074226,30.963,-1560.680771445,-1569.298352542,-1578.188272545,-1452.6387818611
gdb_38790,C1C2CC3OC4C1N2C34,2.71468,2.40528,1.9642,0.469,72.41,-0.2183,0.0601,0.2784,802.0832,0.151967,-401.897453,-401.891784,-401.89084,-401.927111,24.946,-1769.0432523681,-1781.484245802,-1791.560157815,-1644.7763900801
gdb_76179,CC1C(C)(O)C1(O)C#C,2.10766,1.43461,1.19916,2.09,79.16,-0.2377,0.0246,0.2623,1161.3284,0.154356,-422.978588,-422.968072,-422.967127,-423.013227,39.192,-1831.8845136641,-1842.172523719,-1852.8408042281,-1704.109876066
gdb_60040,CC(O)CN(C=O)C=O,2.87521,0.98084,0.81796,7.0821,71.28,-0.2481,-0.0317,0.2164,1418.8094,0.144563,-476.2571,-476.246992,-476.246048,-476.292894,35.13,-1721.373276165,-1731.02750213,-1741.103414143,-1600.444761757
gdb_20226,C1C=C2C3C4C1C2N34,4.57155,2.71517,2.32552,2.1181,69.12,-0.2082,-0.0474,0.1608,638.8237,0.120705,-325.385997,-325.380815,-325.379871,-325.414785,22.241,-1488.966532889,-1499.0474649741,-1507.345016481,-1386.9078416201
gdb_66688,CC12C3N4C1CC4C23C,2.45946,1.97984,1.57874,2.0318,81.71,-0.2108,0.0796,0.2903,966.4394,0.171475,-365.934535,-365.926791,-365.925847,-365.966185,31.193,-1928.645773955,-1941.562419211,-1952.824323234,-1792.513971495
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_100916,CCC(C=O)C(C)CO,2.28199,1.00043,0.73851,1.6204,83.04,-0.2454,-0.0199,0.2256,1584.97,0.202203,-425.437165,-425.425659,-425.424715,-425.474676,40.384,-2118.9604685291,-2132.18145565,-2145.222347688,-1966.246113235
gdb_122150,COCCC(CO)OC,2.65781,0.74216,0.62835,2.9793,79.85,-0.2468,0.0709,0.3177,1858.856,0.202821,-462.535191,-462.523706,-462.522761,-462.573101,39.484,-2043.7968130001,-2057.030350301,-2070.07061483,-1891.076810125
gdb_8526,CC1(O)C2C3CC2C13,4.47184,1.89717,1.61903,1.3619,71.83,-0.2519,0.0764,0.3284,845.4109,0.153422,-347.729652,-347.722608,-347.721664,-347.760226,28.621,-1716.198836951,-1727.77700551,-1737.853545032,-1595.256517345
gdb_35231,C#CC1NC11CCCC1,3.39231,1.11679,0.96191,1.8909,85.83,-0.2386,0.0367,0.2753,1281.9941,0.171609,-365.970115,-365.961552,-365.960608,-366.003737,33.317,-1950.972544175,-1963.37525956,-1974.637163583,-1816.078189463
gdb_27138,c1[nH]c(c(n1)O)NC=O,3.32494,1.30444,0.93689,1.5507,69.14,-0.1908,-0.0034,0.1874,1145.4481,0.102954,-470.067915,-470.060129,-470.059185,-470.1005,28.723,-1442.4681159891,-1450.0245793671,-1457.7285073601,-1345.907658578
gdb_5718,c1c2c(co1)OCC2,4.92758,2.04078,1.47536,2.0987,62.88,-0.2061,0.02,0.2261,797.6458,0.110086,-382.554776,-382.548852,-382.547908,-382.58489,22.949,-1470.4719601321,-1479.1981002861,-1486.902655788,-1375.726886258
gdb_48561,O=CC12C=CC3C1CC23,2.95779,1.77906,1.27663,2.9641,77.18,-0.2324,-0.0277,0.2047,976.0202,0.136683,-384.639032,-384.632159,-384.631214,-384.670303,27.805,-1755.828540337,-1766.6260877,-1776.108376199,-1639.5674378711
gdb_46776,O=C1OCC2N=COC12,2.87674,1.89433,1.31323,3.2945,60.63,-0.266,-0.016,0.25,910.0567,0.103785,-473.872079,-473.865515,-473.864571,-473.903691,24.386,-1480.454373304,-1488.7782801891,-1496.482208182,-1383.6435398021
gdb_80487,CN1C2CC(O)C(O)C12,2.1548,1.69061,1.50008,2.6187,74.2,-0.2171,0.0415,0.2586,1019.8116,0.171866,-440.251382,-440.242757,-440.241812,-440.284311,33.536,-1854.118412552,-1866.480967361,-1877.742243875,-1718.277146759
gdb_116134,CC1=CC(CO)OCC1,3.13455,1.06698,0.84484,2.8498,82.23,-0.2384,0.0191,0.2575,1403.7022,0.18274,-424.238051,-424.228861,-424.227916,-424.272016,34.75,-1994.3572614171,-2007.2544538941,-2019.1087264131,-1852.7887209811
gdb_19160,OCC1(CC1)C1NC1,3.22326,1.56711,1.27295,1.9791,71.36,-0.2411,0.0701,0.3112,1018.584,0.165816,-365.010171,-365.001802,-365.000858,-365.043204,31.415,-1743.2802428641,-1754.914887233,-1765.58442276,-1616.887380084
gdb_24638,c1cnc(cn1)C2CC2,4.40389,1.15304,0.98475,0.9788,83.02,-0.2426,-0.0425,0.2001,1199.4316,0.138862,-380.906703,-380.899475,-380.898531,-380.938887,27.77,-1762.919392037,-1773.4935461961,-1782.976462204,-1646.8710151221
gdb_42862,O=C1C2CC1C=CCC2,2.40047,1.70347,1.45702,2.8537,80.14,-0.2231,-0.0145,0.2086,1004.29,0.161728,-385.905356,-385.897897,-385.896953,-385.937084,29.831,-1922.606627339,-1934.8135599161,-1945.482467934,-1793.2613347141
gdb_6738,CCN=CNC(=O)C,5.66659,0.87746,0.77067,1.8634,75.74,-0.244,-0.0085,0.2355,1483.2045,0.152204,-381.167185,-381.157667,-381.156723,-381.202611,32.697,-1693.203769646,-1703.228225921,-1713.304765443,-1574.68990987
gdb_20611,Cc1cn[nH]c1C#C,3.42703,1.95148,1.25308,1.7231,73.81,-0.2273,-0.0168,0.2105,916.6501,0.107719,-341.583209,-341.575593,-341.574649,-341.615769,27.474,-1464.114666453,-1471.7790613791,-1479.483616881,-1370.800313099
gdb_120586,CCOC1CC1(C)C#N,3.11998,0.87483,0.85871,3.851,81.73,-0.2559,0.0353,0.2912,1479.9274,0.168724,-403.150878,-403.140754,-403.139809,-403.18638,36.254,-1927.727100779,-1939.1496471061,-1950.41092362,-1793.756439315
gdb_90210,CN1CC23CC4C2CC134,3.15378,1.71798,1.48251,0.7437,84.6,-0.2029,0.0662,0.2691,978.472,0.171339,-365.852318,-365.845002,-365.844058,-365.88352,30.308,-1877.053866502,-1890.2390856101,-1901.500989633,-1740.64094001
gdb_24637,c1cc(cnc1)C2CC2,4.32504,1.11957,0.95654,2.4081,86.45,-0.2379,-0.0173,0.2206,1241.1231,0.150873,-364.859521,-364.852191,-364.851247,-364.891771,28.633,-1881.916433743,-1893.3157622371,-1903.39167425,-1759.5320984551
gdb_78423,CC1C2C3C4OC3C4N12,3.69828,1.60176,1.45553,1.97,73.87,-0.2248,0.0728,0.2977,941.5527,0.148845,-401.841536,-401.834645,-401.8337,-401.873098,27.883,-1733.9548316151,-1745.6290090511,-1755.704293555,-1610.8827464631
gdb_108070,COC12CC3CC1(O)C23,2.61543,1.7059,1.29308,1.5013,74.94,-0.215,0.0734,0.2883,1035.1318,0.158582,-422.954732,-422.946489,-422.945545,-422.987248,32.334,-1816.91465896,-1828.628996972,-1839.29790499,-1687.8078197551
gdb_13386,CCOC1CC=CC1,5.7289,1.08275,0.96461,0.8869,77.02,-0.2371,0.0277,0.2647,1256.9452,0.177026,-349.013268,-349.004802,-349.003858,-349.047023,30.901,-1893.827809581,-1906.29076583,-1917.553297362,-1761.510634332
gdb_14195,CC12CC3NC1C3O2,3.78235,2.24074,2.10275,1.6771,66.83,-0.229,0.0794,0.3084,742.3663,0.144194,-363.813655,-363.807498,-363.806554,-363.843497,25.561,-1620.307304134,-1631.5528929231,-1641.03643644,-1505.2830219071
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_36897,C(C1CC1)C1CC2OC12,4.765,0.82672,0.79426,1.7599,82.3,-0.2475,0.0911,0.3386,1508.0132,0.182672,-387.035342,-387.02691,-387.025966,-387.069171,32.417,-2003.8313922991,-2017.2048641071,-2029.059764135,-1862.4335343111
gdb_51444,O=CCC1C2OC2C1=O,3.24464,1.11067,0.90539,3.902,66.07,-0.2508,-0.0459,0.2049,1227.3258,0.109961,-457.73578,-457.727545,-457.726601,-457.769871,28.999,-1543.5296954571,-1551.6942150561,-1559.9911390541,-1441.897082799
gdb_115104,CCC1OC=NCC1O,2.77301,1.3089,1.04553,1.4772,75.54,-0.2488,0.0172,0.266,1215.1724,0.171354,-440.302454,-440.293298,-440.292354,-440.336562,33.799,-1886.1665522001,-1898.19589973,-1909.457803753,-1751.065119518
gdb_73289,CC12CCC3(C)C1OC23,2.78344,1.80482,1.27795,1.8976,82.04,-0.2288,0.0808,0.3096,1052.6868,0.182644,-387.051335,-387.043303,-387.042359,-387.083068,32.935,-2013.8671437361,-2027.4916191441,-2039.346519172,-1871.1540268841
gdb_22968,C#CC(=NO)C1CCC1,2.03447,1.38753,0.94847,0.6638,83.89,-0.2366,-0.0306,0.2061,1271.2247,0.146195,-401.861458,-401.852338,-401.851394,-401.896046,33.912,-1746.4560659131,-1756.731525788,-1766.807437801,-1625.282822995
gdb_97425,CN=COC1CCCO1,4.72429,0.78188,0.73494,2.4051,79.99,-0.2485,0.0284,0.2769,1620.4138,0.170902,-440.294776,-440.285439,-440.284495,-440.330431,32.913,-1881.3485380981,-1893.264306499,-1904.526210522,-1747.217861839
gdb_36164,C#CCC12CC3C1OC23,3.64851,1.21905,1.10834,1.6457,77.25,-0.2343,0.0506,0.2849,1123.6504,0.134479,-384.559556,-384.551859,-384.550915,-384.592075,30.07,-1705.9566350531,-1716.2371150001,-1725.720031008,-1590.4786638191
gdb_119745,CC1=C(CCC1)CCO,2.68528,0.94715,0.75406,1.3138,89.72,-0.2175,0.0344,0.2519,1579.6593,0.205416,-388.31311,-388.302841,-388.301897,-388.349126,37.246,-2177.790692297,-2191.7885355601,-2204.829427598,-2024.3942347201
gdb_15039,C1CN1C(C=O)C=O,2.80106,1.78382,1.15842,2.6323,63.21,-0.2562,-0.0533,0.2029,990.1929,0.115832,-399.771225,-399.763082,-399.762138,-399.80448,28.102,-1457.3488644151,-1465.570487333,-1473.86803884,-1357.5812085051
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_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_61001,CC(C=O)C1CN1C=O,2.11727,1.31735,1.16975,4.7218,73.5,-0.2557,-0.0493,0.2064,1172.2724,0.144693,-439.080887,-439.071225,-439.070281,-439.116433,33.438,-1747.4738855111,-1757.4086079991,-1767.484520012,-1626.645772543
gdb_73500,CC12OCC3COC1C23,2.90241,1.82726,1.46375,2.4114,73.96,-0.2181,0.0849,0.303,959.5609,0.160957,-423.015749,-423.008451,-423.007507,-423.047186,29.301,-1855.2033756131,-1867.5107096301,-1878.179617648,-1725.4194541971
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_73855,CC1=C(NC(=O)CC1)C,2.66338,1.3501,0.93006,3.5278,84.48,-0.2051,0.0054,0.2105,1275.9027,0.171213,-403.218389,-403.209112,-403.208168,-403.25231,34.662,-1970.090860878,-1982.0449073281,-1993.306811351,-1835.1281076851
gdb_20553,CC(C)n1ccnn1,4.47172,1.42874,1.41963,4.6479,69.59,-0.2542,0.0063,0.2605,965.1801,0.143089,-360.052689,-360.044914,-360.043969,-360.085576,28.225,-1609.428180601,-1619.6578323191,-1629.140748327,-1495.954473113
gdb_123508,c1cnn2ccnc2n1,4.07279,1.85924,1.27651,2.9972,76.26,-0.2394,-0.0817,0.1577,886.0908,0.093874,-411.828258,-411.82265,-411.821706,-411.858152,22.528,-1416.828725758,-1424.863978503,-1431.974910491,-1325.469062939
gdb_112594,COC1CC(N)(C1)C#N,3.27826,0.95747,0.86765,2.4537,77.14,-0.2588,0.025,0.2838,1393.0981,0.158509,-419.193643,-419.184057,-419.183113,-419.22838,34.867,-1805.95835182,-1816.829317736,-1827.498225754,-1677.8850199381
gdb_116088,CCN1CCNC(=O)C1,2.85074,1.16033,0.90104,3.9123,80.11,-0.2142,0.035,0.2492,1340.2582,0.18458,-420.440733,-420.431723,-420.430779,-420.474615,33.895,-1960.666930716,-1973.676447304,-1985.531347332,-1818.686116867
gdb_54920,CC(=O)C1CC(O1)C#C,4.77796,0.89088,0.79365,1.353,75.49,-0.2409,-0.0218,0.2191,1411.4667,0.132403,-421.788295,-421.778816,-421.777871,-421.824295,33.328,-1712.8165634411,-1721.978194841,-1731.46048334,-1599.2669273641
gdb_44379,O=C1CN2CC3C(O1)C23,3.4465,1.68859,1.41115,3.7909,67.35,-0.2264,0.0083,0.2347,914.0102,0.126711,-437.868571,-437.8621,-437.861156,-437.899446,26.082,-1614.586304581,-1624.7463028001,-1633.636222803,-1504.1980588461
gdb_61872,CC(CC=O)OC(N)=O,2.50104,0.93494,0.77402,3.8906,69.63,-0.2493,-0.0239,0.2254,1485.3338,0.144546,-476.282373,-476.27204,-476.271096,-476.319064,35.757,-1737.2323111221,-1746.7453475621,-1756.8212595751,-1616.8666722871
gdb_54667,NC(=O)C1=CNC2CC12,3.45591,1.27974,0.99194,4.0866,77.12,-0.1974,-0.0048,0.1926,1163.6422,0.137788,-418.035725,-418.027693,-418.026749,-418.068259,31.279,-1707.206005472,-1717.275014886,-1726.757930894,-1591.121233035
gdb_50760,C1CCCC(CC1)C=O,2.68715,1.09317,0.86514,2.9774,86.05,-0.2418,-0.0146,0.2273,1404.3352,0.207364,-388.319621,-388.310402,-388.309458,-388.354197,34.686,-2181.876403396,-2196.5331311091,-2209.574023147,-2027.5763328591
gdb_47303,N=C1OCOC(=O)CO1,3.52666,1.36064,1.04115,3.4358,60.33,-0.2811,-0.0261,0.2549,1067.5166,0.101517,-510.979076,-510.971525,-510.970581,-511.012022,27.209,-1410.9201010141,-1418.624029007,-1426.327957,-1314.690340846
gdb_40854,C1CC2(O1)C1C3CC1C23,4.9205,1.28628,1.18765,1.5528,79.73,-0.2341,0.0907,0.3248,1084.2049,0.160394,-385.795688,-385.788657,-385.787713,-385.827401,28.244,-1853.788970327,-1866.264476756,-1876.933384774,-1724.434265067
gdb_80185,CC1C2OC(=O)C(O)C12,2.35394,1.71088,1.44227,3.0366,67.16,-0.2674,-0.0042,0.2632,979.8071,0.136196,-458.985441,-458.977398,-458.976453,-459.018002,30.503,-1699.8515999921,-1709.9137068071,-1719.3959953061,-1583.8879367921
gdb_108350,OCC12CCC1C1CN21,2.60106,1.60497,1.28938,2.6434,77.68,-0.2312,0.0636,0.2948,1057.5052,0.172225,-403.073546,-403.065744,-403.0648,-403.105643,31.562,-1879.2005747911,-1892.080197016,-1903.342101039,-1743.0932451821
gdb_85878,CC1CC(C)(C)C1C#N,2.0417,1.52482,1.0846,4.0403,86.31,-0.2931,0.0328,0.3259,1235.5961,0.19286,-367.236871,-367.226936,-367.225992,-367.271196,37.594,-2118.0217150651,-2131.3405935901,-2143.788489623,-1970.197537408
gdb_80663,CN1C2CC(C2)OC1=O,2.71971,1.80647,1.31409,5.044,72.0,-0.2356,0.0533,0.2889,994.5534,0.149513,-439.114994,-439.107306,-439.106362,-439.147631,29.363,-1768.8763349741,-1780.049760228,-1790.125672241,-1646.222798325
gdb_101746,COC(C)CC1CCC1,3.03989,0.81335,0.73446,1.0089,90.1,-0.248,0.0824,0.3304,1709.2966,0.227656,-389.478544,-389.467875,-389.466931,-389.515214,38.833,-2281.259396289,-2296.78334144,-2311.010225488,-2114.9023678261
gdb_13473,NC(=O)C1CCC1=O,3.23763,1.87782,1.275,1.7488,62.48,-0.2464,-0.0371,0.2093,919.2016,0.11848,-399.846588,-399.838893,-399.837948,-399.879192,28.161,-1504.639825182,-1513.142572132,-1521.43949613,-1404.463660913
gdb_109166,CCC1=CCC(C)C1O,2.76226,1.11027,0.94054,1.41,88.13,-0.2393,0.0188,0.2582,1394.5749,0.205457,-388.315178,-388.30515,-388.304206,-388.350171,37.613,-2179.0883809091,-2193.2374538411,-2206.278345879,-2025.0499816251
gdb_117558,CCCC(C#N)C1CC1,2.2709,0.96466,0.71613,3.9381,87.01,-0.296,0.0362,0.3322,1644.6171,0.193458,-367.225867,-367.215633,-367.214688,-367.2619,36.868,-2111.116606029,-2124.2478593631,-2136.695127887,-1964.3642137441
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_129087,N=C1C=NOC(C=O)=N1,3.88191,1.25671,0.94937,1.6167,67.98,-0.2823,-0.1094,0.1729,1115.7975,0.077211,-468.780577,-468.773282,-468.772338,-468.813074,25.828,-1262.503554861,-1268.59101967,-1275.108955653,-1179.25883843
gdb_56335,C(CC=O)CNC(=O)N,5.11798,0.54889,0.52899,4.4225,74.49,-0.2455,-0.0175,0.228,2027.1266,0.15787,-456.395509,-456.384997,-456.384053,-456.432919,36.168,-1795.955230851,-1806.244495924,-1816.913403942,-1669.303206854
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_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_36810,C1CN1CCOCC#N,3.28419,0.79462,0.66977,2.7959,76.7,-0.2415,0.0091,0.2506,1649.3134,0.158302,-419.16499,-419.155366,-419.154422,-419.201821,33.365,-1787.978336443,-1798.825457017,-1809.494365035,-1661.219008407
gdb_24896,c1cnc(=O)oc1C#N,3.64729,1.30555,0.96141,4.4786,68.57,-0.2892,-0.1234,0.1658,1085.244,0.066431,-451.597632,-451.590637,-451.589693,-451.629769,24.913,-1296.6507121141,-1302.0385043881,-1307.963444366,-1220.1736802481
gdb_49592,O=CC1C2CC2C2CN12,2.69437,1.75645,1.39094,3.0887,74.2,-0.2276,-0.0215,0.206,970.2147,0.148772,-401.911336,-401.903972,-401.903028,-401.943337,28.996,-1777.7549598151,-1789.1323254941,-1799.208237507,-1654.958351114
gdb_33965,C#CC12CC1CC21CC1,2.28691,1.71145,1.20286,0.7049,87.48,-0.2271,0.0374,0.2645,1094.3191,0.158405,-348.680244,-348.671989,-348.671045,-348.712685,33.076,-1918.0226740941,-1929.7307370161,-1940.399645034,-1789.3808190581
gdb_130536,c1c-2cnnoc2cn1,4.15548,1.67069,1.19161,2.1326,72.13,-0.2298,-0.1259,0.1038,914.875,0.078219,-431.617399,-431.61119,-431.610246,-431.6479,24.101,-1296.783744022,-1303.5533111141,-1310.071247097,-1212.542543299
gdb_109735,CCC1C(C)C1C(N)=O,1.81265,1.41908,1.05068,3.1567,83.87,-0.2412,0.0289,0.2701,1304.972,0.193142,-404.384104,-404.373466,-404.372522,-404.419988,38.656,-2073.7358948991,-2086.6130070881,-2099.060903121,-1926.6339801011
gdb_126722,CCn1cc(c(n1)O)N,3.25525,1.1082,0.89198,1.8897,76.82,-0.1844,0.0332,0.2176,1326.2423,0.148356,-435.284999,-435.275577,-435.274633,-435.319763,34.14,-1714.6808926801,-1724.765589819,-1734.841501832,-1593.001877508
gdb_93424,CC1COC(=O)C=CC1,3.01898,1.26247,0.94974,5.1167,79.07,-0.2587,-0.038,0.2207,1245.9897,0.160248,-423.07095,-423.062547,-423.061602,-423.104095,31.859,-1889.842499922,-1901.456436494,-1912.124717003,-1761.130363878
gdb_92846,OC1CC=C2CCC2C1,3.48501,1.21706,0.95961,1.1415,85.57,-0.2298,0.0262,0.256,1253.2404,0.18457,-387.091657,-387.083584,-387.08264,-387.123892,32.596,-2039.169561634,-2052.768309173,-2064.623209201,-1896.7714543
gdb_16503,CC12OC1C1CC2O1,3.83342,2.26762,1.95438,0.2803,62.62,-0.2364,0.0729,0.3093,744.8226,0.131093,-383.680976,-383.674694,-383.67375,-383.711007,25.473,-1549.320976018,-1559.599573438,-1568.49012095,-1441.152857125
gdb_73872,CC1=C(COCCC1)C,2.20196,1.50807,0.98041,1.3189,88.87,-0.2206,0.0227,0.2434,1292.5617,0.206209,-388.30172,-388.292248,-388.291304,-388.335603,36.261,-2170.643364787,-2185.141332723,-2198.182224761,-2015.908430513
gdb_17776,O=CNC1C2CC1C2,5.42457,1.28293,1.18234,3.6983,71.1,-0.2466,0.0297,0.2764,1033.2358,0.143907,-363.834644,-363.827568,-363.826624,-363.867142,26.688,-1633.478090535,-1644.146998553,-1653.63054207,-1520.120472212
gdb_94478,CC1COC1=NCC#N,3.44877,0.88439,0.78736,5.9076,76.3,-0.2734,0.0034,0.2768,1463.4373,0.135459,-418.01563,-418.006527,-418.005583,-418.051634,31.584,-1694.596212117,-1703.993159392,-1713.4760754,-1580.68889591
gdb_107924,COC12CC3C1C2C3C,3.74066,1.1704,1.08315,0.9196,82.66,-0.2343,0.0961,0.3304,1226.4321,0.18203,-387.029846,-387.021276,-387.020332,-387.062826,33.357,-2000.3826028351,-2013.669478401,-2025.524378429,-1858.451989706
gdb_32563,CCN1C(=N)OC=C1C,1.98082,1.85788,1.04076,3.4571,79.15,-0.1835,0.0378,0.2213,1176.9423,0.159182,-419.243317,-419.23413,-419.233186,-419.277513,33.923,-1837.129233886,-1848.250575893,-1858.919483911,-1708.716419635
gdb_39728,C1NC11C2C3CC1OC23,3.28723,1.67337,1.63915,1.931,73.7,-0.2274,0.0825,0.31,907.1098,0.151078,-401.911124,-401.904786,-401.903841,-401.941557,27.013,-1777.621927907,-1789.6431178201,-1799.718402324,-1653.841385094
gdb_117249,CCCC(=O)C1CCO1,4.48816,0.74359,0.70054,3.4297,79.52,-0.2341,-0.0155,0.2187,1703.7406,0.180612,-424.226394,-424.216292,-424.215348,-424.263454,34.996,-1987.0423890041,-1999.367293273,-2011.222193301,-1847.4159889231
gdb_79183,CC1C2C3CC(C23)C1O,2.48439,1.82268,1.44205,1.3455,80.22,-0.2469,0.0664,0.3133,1005.1733,0.184582,-387.068355,-387.060498,-387.059554,-387.100203,32.196,-2024.5473469161,-2038.2816363991,-2050.136536427,-1881.9063935991
gdb_83628,OC1C2CNC2=CC1=O,3.1549,1.54475,1.16682,3.8794,73.79,-0.2273,-0.0264,0.2009,1021.1956,0.126287,-437.876762,-437.869379,-437.868435,-437.908718,28.608,-1619.7262308,-1629.313940811,-1638.203860814,-1510.0163222941
gdb_105152,OCC1(OC1C#C)C#N,2.54986,1.22657,0.96094,4.5782,70.2,-0.2854,-0.0245,0.2609,1197.9012,0.097883,-436.624226,-436.615168,-436.614223,-436.658491,32.105,-1461.6002378901,-1468.359764838,-1476.063065322,-1366.7102094371
gdb_31565,COc1cc(c(o1)N)N,3.37277,1.15947,0.87341,1.8419,74.01,-0.1709,0.0498,0.2207,1296.339,0.136064,-455.152387,-455.143144,-455.1422,-455.186755,33.861,-1643.736607667,-1653.0450761731,-1662.5279921811,-1528.546663064
gdb_24020,C#CC1CN2C=NC=C12,4.23589,1.21446,1.0305,3.6679,78.41,-0.2233,0.0263,0.2496,1122.3434,0.114279,-379.631027,-379.623705,-379.622761,-379.663199,27.608,-1590.2728408671,-1599.010903692,-1607.30782769,-1487.5878956161
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_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_125024,Cc1c(c(no1)C=O)N,3.22802,1.34626,0.95691,3.1762,72.54,-0.219,-0.0677,0.1513,1160.6767,0.112129,-453.955363,-453.946841,-453.945897,-453.988694,30.6,-1520.444894365,-1528.4286913721,-1536.72561537,-1417.9751847011
gdb_121473,CCCN=CN(C)C=O,4.50536,0.61734,0.55033,3.0488,87.65,-0.245,-0.0089,0.2362,2018.59,0.18104,-420.441788,-420.431136,-420.430192,-420.478342,36.922,-1961.328952711,-1973.308099521,-1985.162999549,-1821.02484291
gdb_43966,O=C1OC23CC12C=CC3,3.1527,1.68741,1.52257,4.3623,68.91,-0.2527,-0.0116,0.2411,898.7748,0.113964,-420.61513,-420.608594,-420.60765,-420.645911,26.257,-1604.4965873701,-1613.727872269,-1622.024796267,-1501.042943594
gdb_119066,COCC1(CO)CC1C,2.01559,1.21198,0.86774,2.9974,83.45,-0.2452,0.0736,0.3188,1449.2809,0.203907,-425.401567,-425.390876,-425.389932,-425.437384,38.862,-2096.6224031471,-2110.354810103,-2123.395702141,-1942.845047607
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_104496,OCC1(C=O)C2CCN12,2.86514,1.38611,1.11696,3.523,72.77,-0.2505,-0.0365,0.2139,1116.0868,0.147322,-439.036819,-439.028425,-439.027481,-439.070017,31.565,-1719.8208188991,-1730.5512227991,-1740.627134812,-1597.5193147991
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_128999,c1c-2cn[nH]nc2cn1,4.17133,1.68466,1.20001,3.1178,76.98,-0.2155,-0.0819,0.1336,923.1595,0.094016,-411.78819,-411.782395,-411.781451,-411.81829,23.135,-1391.685695146,-1399.603603708,-1406.714535696,-1300.455299181
gdb_88812,OC1CC1C1CNC1=O,3.11644,1.09218,0.90226,2.9505,73.42,-0.2375,0.0421,0.2796,1289.9778,0.147438,-439.08295,-439.074075,-439.073131,-439.117561,32.408,-1748.7684365781,-1759.197008649,-1769.272920662,-1627.3536026951
gdb_114211,COC1CC2(CN2)C1O,2.7329,1.27448,1.09722,3.4216,76.15,-0.2416,0.0738,0.3153,1204.0514,0.169866,-440.22728,-440.218002,-440.217058,-440.261409,34.49,-1838.9941906341,-1850.946982066,-1862.208886089,-1703.9059356411
gdb_51428,O=CCN1C2CC1CC2,4.04516,0.9678,0.94079,3.0518,79.64,-0.2243,-0.0215,0.2027,1319.3144,0.171657,-403.121217,-403.113139,-403.112195,-403.154661,30.988,-1909.11455633,-1921.8209860711,-1933.082890094,-1773.852481344
gdb_7527,CC1(CC1O)OC=N,3.7421,1.27146,1.22243,3.4742,67.07,-0.2561,0.0232,0.2793,1061.4978,0.139811,-400.97486,-400.966126,-400.965182,-401.008032,31.806,-1584.789039716,-1594.416910303,-1603.9004538201,-1471.5983387871
gdb_46628,O=C1COC2=NCCC12,2.99383,1.63783,1.11773,1.6763,69.79,-0.2507,-0.0434,0.2073,1039.2643,0.1262,-437.9173,-437.910212,-437.909268,-437.949128,27.073,-1645.1641906421,-1654.937015808,-1663.826935811,-1535.373960984
gdb_32590,CCn1cc(nc1C)C,2.65903,1.23814,0.91454,3.5043,86.96,-0.2019,0.0393,0.2412,1362.6236,0.182298,-383.332052,-383.322091,-383.321146,-383.367446,35.795,-2029.14447785,-2041.5578608881,-2053.412133407,-1888.368481281
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_69721,OC12CC1N1C2CC1=O,3.77031,1.41323,1.24172,3.3512,68.41,-0.2361,-0.0086,0.2275,996.7943,0.124149,-437.838304,-437.83104,-437.830096,-437.869802,28.898,-1595.593489678,-1605.25587326,-1614.145793263,-1485.59618205
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_25716,Cc1c([nH]cn1)C(=O)C,2.64092,1.5158,0.97472,4.4153,78.98,-0.2339,-0.0428,0.1911,1176.8818,0.135941,-418.082111,-418.073173,-418.072228,-418.116557,31.832,-1736.3136379461,-1745.814124206,-1755.296412705,-1621.428662717
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_104238,COC1(C)COC1=NC,2.28142,1.33828,1.0851,1.2351,78.42,-0.2415,0.0241,0.2656,1242.9406,0.168315,-440.269334,-440.259061,-440.258117,-440.304885,35.983,-1865.3834541201,-1876.7118740971,-1887.97377812,-1731.1875169251
gdb_6160,COC1CC(C)(O)C1,4.52443,1.13887,1.11738,1.652,72.02,-0.245,0.0729,0.3178,1171.6182,0.174761,-386.123646,-386.114574,-386.113629,-386.157007,33.918,-1826.4151452201,-1838.497203506,-1849.759107529,-1693.5947077531
gdb_18188,N#CC1C=CC2NC12,4.26947,1.84334,1.49802,5.2254,66.04,-0.2548,-0.012,0.2428,823.2749,0.109472,-341.572258,-341.565912,-341.564968,-341.602809,24.343,-1457.242815394,-1465.7041467501,-1473.408702252,-1362.667796459
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_98060,CNC(=N)C(=O)C(=O)N,3.57326,1.03895,0.80947,3.7518,69.13,-0.2276,-0.095,0.1326,1363.5731,0.123444,-471.252786,-471.242852,-471.241908,-471.28881,34.324,-1558.1337124141,-1566.119391948,-1575.009311951,-1450.360296682
gdb_65950,NC1(CCC11CN1)C#N,2.15576,1.64379,1.33025,2.9877,76.3,-0.2551,0.0162,0.2713,1051.9269,0.148486,-398.095992,-398.087343,-398.086398,-398.129132,32.867,-1732.7531518801,-1743.323540985,-1753.398825489,-1610.3110857641
gdb_90052,CC1CC23NC(C12)C3=O,4.00234,1.28877,1.19106,2.0115,78.61,-0.2477,0.0013,0.2489,1080.1473,0.147892,-401.838109,-401.83042,-401.829476,-401.870088,30.221,-1731.804358272,-1742.9777835261,-1753.053695539,-1608.993944373
gdb_41235,C1OC2C3C4CC12CN34,3.37668,1.86443,1.73072,2.3608,73.08,-0.2422,0.0667,0.3089,854.2416,0.151837,-401.881951,-401.876081,-401.875137,-401.911774,25.696,-1759.3156078501,-1771.6304719751,-1781.706383988,-1635.152284547
gdb_38743,C1C2OC3OC1C2C=C3,2.91863,2.11162,1.97778,1.7369,70.72,-0.2409,0.0037,0.2446,805.3998,0.139655,-421.815875,-421.810093,-421.809149,-421.845543,25.51,-1730.1232616611,-1741.6047938341,-1751.087709842,-1612.6002385961
gdb_110916,COC1C2CC(C=O)C12,2.64236,1.22845,1.01843,4.1612,76.45,-0.2314,-0.0165,0.215,1233.6038,0.158015,-422.987736,-422.978792,-422.977847,-423.022132,32.354,-1837.6249659961,-1848.8994201991,-1859.567700708,-1709.697843711
gdb_33707,C#CC12C=CC3CN1C23,3.86861,1.52242,1.27256,1.9351,80.7,-0.2294,-0.0086,0.2208,984.3749,0.124785,-363.525644,-363.518731,-363.517787,-363.556577,28.531,-1672.7482312641,-1682.6321255231,-1691.522045526,-1562.9084283951
gdb_60564,CC(C1CO1)C1CC1C,2.34793,1.19157,0.87766,1.9125,85.46,-0.2575,0.0847,0.3422,1401.2586,0.204336,-388.259905,-388.249897,-388.248953,-388.295221,37.231,-2144.4040759521,-2158.565699064,-2171.606591102,-1990.5683620751
gdb_108910,OCC1=NC(CO1)C=O,3.4606,1.032,0.88158,2.105,66.6,-0.2568,-0.0407,0.2161,1290.644,0.123329,-475.040205,-475.031395,-475.030451,-475.07494,30.311,-1585.6123315241,-1594.303958683,-1603.1938786861,-1477.390246857
gdb_27736,Cc1cc(c(o1)C=O)N,2.29514,1.46739,0.90076,5.5633,80.39,-0.2118,-0.0374,0.1744,1244.4648,0.123701,-437.93666,-437.927937,-437.926993,-437.970098,31.861,-1657.3127648821,-1666.059612833,-1674.949532836,-1548.532824714
gdb_62300,CC1(C#N)C2C3CC2N13,3.40545,1.52516,1.2186,4.4216,77.11,-0.2528,0.0136,0.2664,1025.1851,0.136058,-380.786363,-380.778841,-380.777897,-380.818093,29.406,-1687.404958977,-1697.7946254901,-1707.277541498,-1571.071692976
gdb_127964,CN=c1cnoc(=O)o1,3.04825,1.41842,0.97379,3.5361,67.07,-0.2941,-0.0862,0.2079,1121.0609,0.087674,-489.879956,-489.871991,-489.871047,-489.913614,27.518,-1336.793090353,-1343.348676876,-1350.459608864,-1247.643514232
gdb_124191,CC#CCc1cn[nH]n1,5.01948,0.78599,0.68844,0.6694,77.68,-0.2482,-0.0039,0.2443,1584.5432,0.125186,-396.913223,-396.904293,-396.903349,-396.950741,30.233,-1618.4065793731,-1627.023532961,-1635.913452964,-1512.0827094311
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_127001,CCOc1cc(no1)N,6.81421,0.80945,0.73078,2.1384,73.71,-0.2163,0.0291,0.2454,1533.9762,0.135734,-455.140278,-455.131377,-455.130433,-455.174545,32.31,-1636.1381011861,-1645.6611777701,-1655.144093778,-1520.8847781741
gdb_100351,CCC(C)(CO)CC=O,2.49117,1.12476,0.95982,3.0521,82.07,-0.2529,-0.0426,0.2103,1356.6101,0.203355,-425.439777,-425.42905,-425.428106,-425.475104,39.703,-2120.5995220371,-2134.3093386691,-2147.3502307071,-1966.514687087
gdb_80867,CC1N2CC1(O)C(O)C2,2.24938,1.7087,1.40349,2.4365,74.1,-0.2181,0.0608,0.2788,1037.4458,0.171528,-440.246848,-440.238298,-440.237354,-440.279337,33.94,-1851.273286746,-1863.68290473,-1874.944808753,-1715.155916993
gdb_11277,CC1OCC(=C1)C#C,5.40736,1.27956,1.10122,1.1536,77.51,-0.2307,-0.0255,0.2051,1072.2614,0.129203,-346.582582,-346.574628,-346.573684,-346.615016,29.287,-1624.253708235,-1633.483738116,-1642.374285628,-1517.849517141
gdb_61850,CC(OC=N)C1COC1,3.14005,0.92272,0.76365,2.8307,77.82,-0.252,0.0198,0.2718,1498.6858,0.169495,-440.259307,-440.249512,-440.248568,-440.295679,34.031,-1859.091421377,-1870.719790656,-1881.981694679,-1725.410669071
gdb_118189,CCCC([NH3+])CC([O-])=O,4.19431,0.64915,0.58648,6.6221,79.72,-0.2445,0.0327,0.2772,1912.7276,0.193833,-441.533752,-441.523393,-441.522448,-441.569894,37.517,-2030.9655089681,-2044.0170686591,-2056.464337183,-1883.76946782
gdb_113618,OCC1NC1C#CC=O,3.70558,0.66391,0.59618,3.5073,79.94,-0.2634,-0.0668,0.1966,1784.2909,0.122694,-437.823083,-437.813579,-437.812635,-437.859257,32.358,-1586.042175189,-1594.298938611,-1603.188858614,-1478.979099645
gdb_54850,CC(=O)N1C2COCC12,2.69896,1.57212,1.43568,3.6797,72.15,-0.2424,0.0141,0.2566,1000.1882,0.147948,-439.091754,-439.083595,-439.082651,-439.124739,30.297,-1754.293025814,-1765.1708943291,-1775.246806342,-1631.857862297
gdb_74541,CC1=CC23CCC2C1C3,3.17861,1.47369,1.33722,0.2411,89.57,-0.207,0.0203,0.2273,1077.8855,0.183649,-349.858317,-349.850795,-349.849851,-349.889712,31.697,-2029.422464337,-2043.3675968441,-2055.222496872,-1886.753273115
gdb_45053,O=C1CC2OC2C11CN1,2.60312,1.85073,1.26555,1.3961,68.99,-0.2555,-0.0356,0.2199,975.4849,0.125123,-437.868353,-437.861119,-437.860175,-437.9002,27.985,-1614.4495076191,-1624.130716471,-1633.020636474,-1504.671200632
gdb_127391,CN1CC1C1=NON=N1,4.00871,1.14542,1.07178,2.1723,68.27,-0.2522,-0.0764,0.1758,1127.3999,0.112154,-450.033984,-450.026358,-450.025414,-450.066845,27.712,-1408.905169615,-1417.450587177,-1425.747511175,-1305.780340555
gdb_128814,COCc1nc([nH]n1)N,3.58701,1.04157,0.85554,4.2351,71.4,-0.2273,0.0231,0.2503,1335.8009,0.1375,-451.338642,-451.32969,-451.328746,-451.373068,31.958,-1599.738186623,-1609.2286327391,-1618.7115487471,-1484.2244473761
gdb_95980,CC1CCOC1C(N)=O,2.27768,1.57116,1.11165,3.1619,74.47,-0.2329,0.0301,0.263,1149.2149,0.17204,-440.333293,-440.324257,-440.323313,-440.36761,34.009,-1905.5183022511,-1917.622950861,-1928.884854884,-1770.5480189501
gdb_107557,CCC12CC1CC=C2C,2.02253,1.61062,1.24318,0.2701,91.0,-0.2162,0.0316,0.2477,1187.4996,0.205797,-351.17078,-351.161484,-351.16054,-351.204347,36.161,-2225.15318909,-2239.7622261191,-2252.803118157,-2070.475985644
gdb_55971,CC(=O)CC1COC1=O,2.98167,1.10708,0.92402,3.4762,68.58,-0.2535,-0.025,0.2285,1270.7991,0.134264,-459.008763,-458.99973,-458.998786,-459.044143,31.5,-1714.4863648901,-1723.927237795,-1733.410153803,-1600.291649561
gdb_91553,OC1CC2OC12C1CC1,3.11364,1.32026,1.10512,1.8908,75.31,-0.242,0.0766,0.3186,1152.3103,0.159007,-422.973633,-422.965409,-422.964464,-423.006711,31.929,-1828.7752065691,-1840.501467252,-1851.169747761,-1700.0210274221
gdb_117967,COCC(C)C(=O)CO,3.62804,0.70939,0.67493,2.5635,76.73,-0.2595,-0.0274,0.2321,1747.6725,0.178933,-461.368144,-461.357066,-461.356122,-461.406008,38.036,-1939.315936991,-1951.027764967,-1962.8826649951,-1799.938030474
gdb_82794,OC1C2CC3C=CC1C23,2.48107,2.04136,1.65655,1.6211,78.03,-0.2336,0.0086,0.2422,906.852,0.162413,-385.871341,-385.864571,-385.863627,-385.902138,28.676,-1901.261908704,-1913.9011949821,-1924.570103,-1771.3324052
gdb_19941,C1OC2CC3OC3C12,3.73473,2.3884,1.93393,2.8013,62.7,-0.2413,0.081,0.3222,731.5837,0.132669,-383.709749,-383.703795,-383.702851,-383.739724,23.771,-1567.376292475,-1577.8607128471,-1586.751260359,-1459.1730330781
gdb_15561,CN1CC=CC1C=O,3.20872,1.78572,1.23869,3.0306,71.21,-0.2146,-0.0287,0.1859,974.39,0.141243,-363.863508,-363.855485,-363.854541,-363.896603,28.668,-1651.590510311,-1661.665167306,-1671.148710823,-1538.607514861
gdb_60201,CC(C)CN1CC1C=O,3.34307,0.75154,0.69962,2.9432,86.16,-0.2394,-0.0297,0.2097,1709.6817,0.191524,-404.332265,-404.32195,-404.321006,-404.368213,37.338,-2041.206455848,-2054.2862534441,-2066.734149477,-1894.1447016261
gdb_133368,NC1=NNC(=N)C(F)=N1,3.13861,1.47625,1.00497,2.5871,67.28,-0.2043,-0.0644,0.1399,1066.3969,0.090933,-490.224079,-490.216666,-490.215722,-490.255979,28.325,-1283.027491724,-1289.928835706,-1297.039767694,-1192.449705119
gdb_94524,OC1CNC1C(=O)C#N,3.1047,1.10823,1.05974,4.3947,68.23,-0.2586,-0.0966,0.162,1169.5482,0.111978,-453.924701,-453.916102,-453.915157,-453.959151,30.435,-1501.2042134071,-1509.139692221,-1517.43598871,-1399.4366863141
gdb_91444,CC12CC(CC1O)C2=O,2.40809,1.71918,1.32118,2.901,75.17,-0.2334,-0.0027,0.2307,1028.2746,0.159191,-423.036155,-423.027699,-423.026755,-423.068774,32.711,-1868.0083242671,-1879.5890028621,-1890.25791088,-1738.9661184891
gdb_42369,C#CCC(=O)NC1CC1,2.77316,1.02789,0.78764,3.0714,78.93,-0.2416,0.0282,0.2698,1439.6123,0.145726,-401.93185,-401.922243,-401.921299,-401.968102,34.513,-1790.627679441,-1800.597542433,-1810.673454446,-1670.498611499
gdb_117688,CC(O)(CCO)CC#N,4.12936,0.74589,0.72974,4.3403,75.78,-0.2737,0.0235,0.2972,1586.9292,0.167874,-440.29672,-440.285933,-440.284989,-440.332704,38.619,-1882.5684155941,-1893.574295945,-1904.836199968,-1748.644189796
gdb_57046,CC(C#C)C1COC1C,2.37616,1.28509,0.92181,1.5064,83.71,-0.2432,0.0481,0.2913,1315.7923,0.180279,-387.043034,-387.033022,-387.032078,-387.078341,36.818,-2008.658191527,-2021.0401991151,-2032.895099143,-1868.1877918411
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_1715,C1CC(C1)(C=O)O,4.7079,2.13499,1.91552,2.3577,57.78,-0.2656,-0.0352,0.2304,716.0438,0.124213,-345.655534,-345.648676,-345.647731,-345.686216,25.586,-1437.203942988,-1446.231914971,-1454.529466478,-1338.571450859
gdb_89586,CN1CC2(C1)COCO2,4.5656,1.01865,0.976,1.5974,76.07,-0.215,0.0741,0.2892,1286.372,0.170962,-440.252792,-440.244239,-440.243295,-440.28691,31.656,-1855.003200242,-1867.410935699,-1878.672839722,-1719.90804265
gdb_17799,C1C(CO1)C2COC2,5.47152,1.21617,1.07251,0.0002,67.03,-0.2484,0.0649,0.3133,1092.8825,0.154516,-384.886824,-384.879003,-384.878059,-384.921274,26.986,-1678.149828736,-1689.2397952931,-1699.316334815,-1559.383710342
gdb_78381,CC1C2C3OC(C)C3N12,2.42109,1.80522,1.44933,0.3747,78.41,-0.2226,0.0514,0.2741,1008.9157,0.171171,-403.057109,-403.0491,-403.048156,-403.089099,32.07,-1868.8862093581,-1881.63593722,-1892.897841243,-1732.711736286
gdb_31086,Cc1nc(c(o1)N)OC,2.31015,1.47328,0.91434,1.5583,73.74,-0.1981,0.0128,0.2109,1262.6527,0.134991,-455.171502,-455.161995,-455.161051,-455.206369,33.217,-1655.731442202,-1664.874248332,-1674.35716434,-1540.8546245901
gdb_17108,CCC1CC2CC1C2,4.38415,1.42112,1.34727,0.0648,81.38,-0.289,0.0899,0.3788,1047.3853,0.203167,-313.068769,-313.061285,-313.06034,-313.100336,30.177,-2064.988419439,-2079.8453225231,-2092.293218556,-1918.1833163981
gdb_108386,CCC12OCC1C2C#C,2.38265,1.39472,1.12252,1.749,82.31,-0.2284,0.0489,0.2773,1184.3054,0.157269,-385.818742,-385.809675,-385.80873,-385.852591,34.117,-1868.255562813,-1879.4534609181,-1890.121741427,-1740.241216777
gdb_127441,Cc1nc(n(n1)C)C=O,2.58595,1.39644,0.9172,4.1257,76.21,-0.2642,-0.0732,0.191,1233.4985,0.12382,-434.107674,-434.098682,-434.097738,-434.142514,30.502,-1603.750479169,-1612.32789969,-1621.217819693,-1495.490116453
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_83363,CC1C2CCC1(C)CO2,2.05407,1.87722,1.50636,1.6655,83.61,-0.2333,0.0722,0.3055,1055.4044,0.207928,-388.314852,-388.306482,-388.305538,-388.346942,34.192,-2178.883812975,-2194.0732958291,-2207.114187867,-2023.0237550641
gdb_116103,COC1CNCC(=O)O1,2.25386,1.60912,1.122,3.0257,68.11,-0.2301,0.0076,0.2378,1119.4014,0.148663,-476.241997,-476.233381,-476.232437,-476.275944,31.24,-1711.8960077381,-1722.4864771311,-1732.5623891441,-1589.808484207
gdb_37766,C1C2C3C=CC4C1N2C34,2.97687,2.18975,2.06382,1.7597,76.85,-0.2174,0.0045,0.222,796.9364,0.152265,-364.757132,-364.751572,-364.750628,-364.786594,24.962,-1817.6664147421,-1830.1764341661,-1840.252346179,-1693.5325843621
gdb_87033,NC(=O)C1(CC1O)C#C,2.15669,1.65569,1.09509,3.5539,73.49,-0.2351,0.0118,0.247,1100.2854,0.122375,-437.876411,-437.867438,-437.866494,-437.909706,34.28,-1619.5059751411,-1628.0959458421,-1636.985865845,-1510.636301186
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_47500,C1COC2(CC2)CC1=O,2.7677,1.45272,1.12224,1.7838,75.68,-0.2381,-0.0157,0.2224,1120.6797,0.159726,-423.040002,-423.032051,-423.031107,-423.072545,31.295,-1870.4223513901,-1882.31992203,-1892.988830048,-1741.332454928
gdb_87897,CN1CC11CC=CC1=O,2.67065,1.55641,1.15193,4.4414,79.73,-0.2258,-0.0467,0.1791,1097.0997,0.147756,-401.950336,-401.942256,-401.941312,-401.982926,30.954,-1802.227810815,-1813.15588005,-1823.231792063,-1679.8008049151
gdb_44056,O=C1NC23CCC12CC3,2.56529,1.73907,1.55693,3.7417,75.18,-0.2403,0.0325,0.2728,954.2598,0.148942,-401.918095,-401.910677,-401.909733,-401.949772,29.666,-1781.996293146,-1793.3397733391,-1803.415685352,-1658.996371529
gdb_103419,CC1N2CC2C1(O)CO,2.59111,1.40012,1.22612,2.6166,74.45,-0.2272,0.0543,0.2815,1119.2042,0.169781,-440.233182,-440.22393,-440.222986,-440.266738,35.332,-1842.697748752,-1854.6668554181,-1865.928759441,-1707.249931102
gdb_26851,Cc1cnc(=O)oc1C,2.97411,1.45008,0.98673,6.3635,76.07,-0.246,-0.0709,0.1751,1157.5685,0.123171,-437.955124,-437.946451,-437.945507,-437.989294,30.711,-1668.8990910581,-1677.6773144591,-1686.5672344621,-1560.578487478
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_101740,CCC(C)CC1COC1,4.36616,0.68663,0.62488,2.0544,89.0,-0.2407,0.0691,0.3098,1869.3519,0.22807,-389.477403,-389.466782,-389.465838,-389.513936,38.511,-2280.54340852,-2296.0974741031,-2310.324358151,-2114.1004113241
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_58964,CC(O)C12CCC1CO2,2.58212,1.41862,1.20312,1.0724,77.63,-0.2369,0.0653,0.3022,1146.1445,0.181509,-424.195006,-424.185822,-424.184878,-424.22895,34.787,-1967.346136512,-1980.2470940431,-1992.101994071,-1825.764418387
gdb_20613,Cc1cn[nH]c1C=O,3.31625,1.94257,1.23439,2.4714,67.63,-0.2575,-0.0631,0.1943,920.5708,0.108412,-378.763208,-378.755833,-378.754889,-378.795709,25.775,-1440.389806181,-1448.204803267,-1455.909358769,-1346.782406124
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_22285,CC1CC(C1)C(C)=NO,3.94289,0.83577,0.74682,0.5832,86.34,-0.2357,0.0188,0.2544,1591.8807,0.192196,-404.309309,-404.299035,-404.298091,-404.345264,37.572,-2026.8013592441,-2039.9068847091,-2052.354780742,-1879.7439975851
gdb_28392,c1c(oc(=O)c(n1)N)N,3.26327,1.46415,1.01292,2.9953,73.82,-0.19,-0.0445,0.1456,1087.9449,0.102102,-470.063015,-470.05514,-470.054196,-470.095092,30.278,-1439.393321889,-1446.893936966,-1454.597864959,-1342.514089906
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_107496,OCC12CN1CC21CN1,2.06031,1.87721,1.27019,2.087,75.24,-0.2261,0.0682,0.2943,1056.2524,0.160043,-419.123558,-419.115313,-419.114369,-419.156274,32.097,-1761.979383555,-1773.69183904,-1784.360747058,-1632.637855984
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_21865,OC1=CN=NOC1=N,3.45932,2.38952,1.41329,3.5313,59.24,-0.2545,-0.0851,0.1694,776.7355,0.071651,-430.669302,-430.662801,-430.661857,-430.700097,24.009,-1096.525541834,-1102.222068536,-1108.147636023,-1021.3399234901
gdb_85551,OC1CC(=O)OC2CC12,2.54873,1.71834,1.28843,4.1834,67.76,-0.2547,0.0141,0.2688,998.5683,0.136814,-458.982982,-458.975341,-458.974397,-459.015147,29.801,-1698.3085553611,-1708.6229207941,-1718.1058368021,-1582.096398597
gdb_104333,COC1(C)CCC=C1C,2.16102,1.49195,1.1562,0.9728,87.84,-0.2297,0.0317,0.2614,1223.7509,0.204137,-388.306033,-388.295903,-388.294959,-388.34061,37.989,-2173.3498111041,-2187.434878118,-2200.475770156,-2019.050368076
gdb_130356,NC=[NH+]C1=C(O)N=N[N-]1,3.58967,1.06899,0.82379,11.8056,80.59,-0.1832,-0.0547,0.1285,1292.638,0.101898,-466.146313,-466.137827,-466.136883,-466.179756,30.367,-1330.788456732,-1337.905036301,-1345.608964294,-1234.406211877
gdb_54402,CC(=O)C12CC(C1)CO2,3.19506,1.42304,1.17485,2.4133,75.66,-0.2443,-0.0183,0.226,1094.9708,0.158988,-423.025952,-423.017757,-423.016813,-423.05961,31.339,-1861.6058499401,-1873.3503083841,-1884.019216402,-1733.2156260131
gdb_59016,CC(O)C1=NCC(=O)O1,3.31405,1.10235,0.99193,1.6155,66.31,-0.2735,-0.0284,0.2451,1223.0181,0.123315,-475.074496,-475.06593,-475.064986,-475.108209,31.041,-1607.1302426431,-1615.974981998,-1624.864902001,-1498.2668437781
gdb_129053,N=C1C=CON=NC1=O,2.39717,1.70425,1.16608,1.8606,72.85,-0.2674,-0.128,0.1394,1000.1156,0.071175,-468.711841,-468.704558,-468.703614,-468.743464,27.481,-1219.371096237,-1225.466091154,-1231.984027137,-1135.57793694
gdb_68811,OC12CC1(O)C(C2)C#N,2.90388,1.29161,1.0871,3.2266,69.76,-0.2457,0.0277,0.2734,1113.0849,0.122642,-437.859011,-437.850192,-437.849248,-437.892677,32.432,-1608.5873185411,-1617.273925628,-1626.163845631,-1499.950450425
gdb_822,ON=C1CC2CC12,7.38103,1.89293,1.6709,1.2435,61.76,-0.23,0.0164,0.2464,740.1344,0.113561,-324.502429,-324.496159,-324.495215,-324.532357,23.968,-1329.200858962,-1337.709253493,-1345.414436504,-1236.728622686
gdb_76195,CC1(O)C(O)C11CCC1,2.20424,1.42154,1.18268,1.9977,79.33,-0.2266,0.0669,0.2935,1181.7298,0.180067,-424.193726,-424.183809,-424.182865,-424.228204,37.28,-1966.5429249921,-1978.983918426,-1990.838818454,-1825.2962966731
gdb_46099,C1C(=CC(=O)N1)CC#N,4.81305,0.88395,0.8067,2.9222,72.81,-0.2546,-0.0442,0.2105,1352.0901,0.113575,-416.870466,-416.862243,-416.861299,-416.904313,29.321,-1603.8471155551,-1612.0191652621,-1620.31608926,-1501.9572242071
gdb_132882,c1c(nc(c(=O)o1)N)F,3.2137,1.44199,0.99537,1.6235,62.73,-0.2212,-0.0633,0.1579,1046.0612,0.077275,-513.96159,-513.954194,-513.95325,-513.993574,27.523,-1291.459330157,-1297.4834165571,-1304.00135254,-1208.032008607
gdb_95069,CC1OCC2CC(C2)O1,2.85493,1.58585,1.26591,1.7261,78.18,-0.2476,0.0803,0.3278,1077.3147,0.184332,-424.220918,-424.213141,-424.212197,-424.252668,31.802,-1983.6061497201,-1997.3900124141,-2009.244912442,-1840.6476768491
gdb_1465,CCC(C)C#CC,5.72019,1.15024,1.00546,0.1229,76.63,-0.2394,0.0641,0.3035,1220.8476,0.169246,-273.773506,-273.763974,-273.76303,-273.809041,32.502,-1783.898900434,-1794.8043793451,-1805.474542381,-1662.081833282
gdb_82724,CC1C2CN3C2C3C1=O,2.67993,1.86436,1.36991,3.2834,74.78,-0.2385,-0.0252,0.2133,969.6635,0.149164,-401.930749,-401.923479,-401.922535,-401.962276,28.965,-1789.936792032,-1801.373143557,-1811.44905557,-1666.842744065
gdb_95918,CC1COCC1(O)C#N,2.30445,1.51787,1.19171,2.1195,71.84,-0.263,0.0116,0.2746,1097.4895,0.146854,-439.098842,-439.089622,-439.088678,-439.133026,33.418,-1758.7408096061,-1768.9528910721,-1779.028803085,-1637.05802938
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_75531,CC1=NCCCC(=O)O1,2.15507,1.71936,1.01391,2.6792,75.3,-0.253,-0.0133,0.2397,1168.5095,0.147675,-439.136331,-439.127753,-439.126809,-439.170001,31.565,-1782.265494507,-1792.8804367511,-1802.956348764,-1660.2601746551
gdb_48064,O=CC(=O)C1(CO1)C#C,1.97837,1.74865,1.18332,1.9783,65.97,-0.2565,-0.1094,0.1471,1043.0977,0.084471,-456.503027,-456.494115,-456.493171,-456.537696,30.734,-1397.8177130941,-1403.7803036121,-1410.8912356001,-1309.91876241
gdb_56032,NC(=O)CC1CCOC1,3.7301,0.90435,0.85533,3.3822,74.85,-0.2445,0.0302,0.2748,1416.3628,0.171645,-440.327237,-440.31775,-440.316806,-440.363687,33.827,-1901.7181077471,-1913.539749798,-1924.801653821,-1768.086301143
gdb_54247,CC(=O)C1(C)OCC=C1,2.52237,1.45478,1.27559,2.6462,77.1,-0.2241,-0.0205,0.2036,1096.3907,0.156747,-423.054559,-423.045261,-423.044316,-423.088949,34.18,-1879.556999903,-1890.60931592,-1901.277596429,-1751.626112564
gdb_28710,CC1=CN=C(N1)OC=N,6.65822,0.84924,0.75673,2.6677,76.57,-0.2093,0.0071,0.2164,1459.9641,0.12503,-434.109852,-434.101218,-434.100274,-434.144073,30.509,-1605.117193771,-1613.9192625141,-1622.809182517,-1496.468402984
gdb_63918,CC1(C)OC2CC3C2C13,2.93725,1.58825,1.54293,1.4595,80.83,-0.2338,0.0872,0.321,1006.6955,0.183071,-387.073368,-387.065453,-387.064509,-387.105094,32.602,-2027.6930495331,-2041.390943494,-2053.245843522,-1884.975540118
gdb_54731,NC(=O)C1C2C3CC3C12,2.99326,1.37975,1.34714,3.6001,74.43,-0.2125,0.0299,0.2423,1038.9827,0.147865,-401.899444,-401.891394,-401.89045,-401.93217,31.614,-1770.292622787,-1781.239517292,-1791.315429305,-1647.950958111
gdb_77163,CC1C(OC1=O)C1CC1,3.20146,1.06394,0.86293,4.3517,76.31,-0.2641,0.0151,0.2792,1360.3643,0.158873,-423.048005,-423.039208,-423.038264,-423.08207,32.381,-1875.444305917,-1886.811003943,-1897.4799119611,-1747.309478153
gdb_6108,CC(O)CCC(C)O,4.22446,0.83191,0.81064,0.0652,75.13,-0.2586,0.0707,0.3294,1533.209,0.197466,-387.348631,-387.338188,-387.337244,-387.384193,37.921,-1967.2526376711,-1980.251486606,-1992.700010148,-1822.442385741
gdb_53165,CC#CC1C2CC1OC2,5.04639,0.85127,0.84669,1.7887,85.37,-0.2265,0.0524,0.2789,1452.0244,0.159796,-385.843262,-385.834812,-385.833868,-385.878018,31.386,-1883.642083493,-1895.2271546511,-1905.896062669,-1756.1968881201
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_79753,OC1C2C3CN3CC12O,2.45098,1.76363,1.37352,3.0467,70.54,-0.2172,0.0582,0.2753,986.6614,0.148037,-439.025441,-439.017519,-439.016575,-439.057306,31.612,-1712.681021497,-1723.707609645,-1733.783521658,-1589.5430479
gdb_106138,CC12CC3OC1C23CO,2.43322,1.51166,1.19058,2.0471,75.22,-0.2283,0.0712,0.2995,1114.7055,0.158462,-422.955274,-422.946765,-422.94582,-422.98839,32.438,-1817.254768838,-1828.8021894561,-1839.4704699651,-1688.524435033
gdb_34522,N#CC1=CC2CC(C2)C1,4.06414,1.18556,1.0753,4.7525,83.75,-0.254,-0.0397,0.2143,1143.8815,0.151053,-364.833359,-364.826243,-364.825298,-364.864821,28.675,-1865.499543285,-1877.033158705,-1887.108443209,-1742.620730905
gdb_26641,C#Cc1coc(c1N)N,3.41329,1.26938,0.93087,1.3949,78.47,-0.1931,-0.0014,0.1917,1187.0586,0.112646,-416.7977,-416.789063,-416.788119,-416.830526,32.874,-1558.185795661,-1566.098056642,-1574.39498064,-1455.655217624
gdb_93903,OC1CCC(O)C2CC12,2.6263,1.44203,1.14292,2.6437,77.66,-0.2559,0.0684,0.3244,1137.7014,0.184186,-424.22096,-424.212479,-424.211535,-424.253661,34.003,-1983.632505098,-1996.9746014561,-2008.829501484,-1841.270793286
gdb_85783,NC(=O)N1CC(O)C1=N,3.11948,1.21839,0.92441,2.628,68.74,-0.2582,-0.0138,0.2445,1210.8973,0.12448,-471.231249,-471.222253,-471.221309,-471.265532,32.29,-1544.619051081,-1553.1933340571,-1562.08325406,-1435.75314218
gdb_95182,CC1NCC2NC2C1=O,2.45112,1.69195,1.16527,3.2906,76.2,-0.2173,-0.0203,0.197,1089.6644,0.160955,-419.198212,-419.190073,-419.189129,-419.230987,31.591,-1808.825440441,-1820.60441188,-1831.273319898,-1679.5209359011
gdb_18742,CC1OC2CC(=O)C12,3.12101,2.20038,1.58029,1.8573,64.54,-0.2467,-0.03,0.2167,831.7691,0.129525,-383.7274,-383.720188,-383.719244,-383.758988,27.161,-1578.452453834,-1588.147467884,-1597.038015396,-1471.261366454
gdb_68224,CC12CC(C1)C1CN1C2,3.0321,1.60837,1.36761,1.3897,84.86,-0.2149,0.0851,0.3,1045.6374,0.196843,-367.183714,-367.176157,-367.175213,-367.214983,32.039,-2084.6652191521,-2099.4763140791,-2111.924210112,-1934.9233739911
gdb_33382,C1CC1CCC#CC#N,7.92943,0.4795,0.4708,5.6307,91.98,-0.2789,-0.0354,0.2435,2245.0549,0.147251,-364.793538,-364.78418,-364.783236,-364.829082,33.183,-1840.511507396,-1850.638247638,-1860.714159651,-1720.1941867541
gdb_128598,COC1=CN=NOC1=N,2.75479,1.5669,1.00522,4.0993,71.28,-0.2501,-0.0797,0.1704,1099.3829,0.099763,-469.948783,-469.940806,-469.939861,-469.981619,28.877,-1367.711713801,-1375.14832296,-1382.851623444,-1271.3087611491
gdb_115831,OCC1CC2(CN2)CO1,3.3242,1.1049,1.03694,3.3777,74.63,-0.2442,0.0672,0.3114,1236.4909,0.172138,-440.255278,-440.246657,-440.245713,-440.289131,32.611,-1856.563187616,-1868.9282524611,-1880.190156484,-1721.3017401391
gdb_121582,CC(=O)C(=O)NCCO,3.29617,0.84825,0.70141,2.2967,71.5,-0.236,-0.0567,0.1793,1591.3062,0.145176,-476.269697,-476.259268,-476.258324,-476.306773,35.51,-1729.2780070381,-1738.730802614,-1748.806714627,-1609.1539591681
gdb_32053,OCC1=CC=CC(=N)O1,3.52288,1.16317,0.88339,2.7184,78.1,-0.2122,-0.0459,0.1663,1251.3761,0.125156,-437.914708,-437.906709,-437.905764,-437.947542,30.068,-1643.5376873141,-1652.738851781,-1661.628144275,-1534.3787317101
gdb_117029,C#CC(=O)C(=O)CCO,4.37973,0.78337,0.66996,1.667,69.84,-0.2556,-0.1041,0.1515,1574.0214,0.107982,-457.739608,-457.729562,-457.728618,-457.776104,33.897,-1545.9317999091,-1552.959900709,-1561.256824707,-1445.808346396
gdb_61394,CC(CC(C)(C)C)C#C,2.27137,1.05409,0.87599,0.5787,94.53,-0.2556,0.0558,0.3114,1505.4627,0.224945,-352.337917,-352.32636,-352.325416,-352.374681,43.625,-2329.690540909,-2344.6578855771,-2358.884769625,-2163.6485219641
gdb_118694,COCC1(C)C(C)N1C,2.22296,1.10218,1.01072,2.1625,87.3,-0.2117,0.0763,0.2879,1408.7902,0.213959,-405.510234,-405.498829,-405.497885,-405.546684,40.764,-2152.5409851551,-2166.7139034291,-2180.347791472,-1992.4232786791
gdb_39210,C1C2C3CC(CCN12)O3,2.64636,1.89555,1.43657,2.2635,77.53,-0.2222,0.0794,0.3015,971.1141,0.174528,-403.103016,-403.096134,-403.09519,-403.133852,29.016,-1897.6932650211,-1911.1501955261,-1922.412099549,-1760.7946465631
gdb_53235,CC#CC1CC(O)C1O,3.80518,0.84948,0.78361,3.171,81.14,-0.2456,0.0384,0.2841,1515.6194,0.157515,-422.990487,-422.980627,-422.979683,-423.026316,35.574,-1839.351243255,-1850.0508992141,-1860.7198072321,-1712.3233413671
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_95021,CC1OCC2C3CC3C12,2.56572,1.80027,1.41965,1.5154,80.68,-0.2283,0.0831,0.3114,1014.5222,0.184858,-387.066871,-387.0593,-387.058356,-387.09849,31.041,-2023.61612356,-2037.529880617,-2049.384780645,-1880.831470682
gdb_41791,C1CC2CC1CC=CC2,2.13762,1.92556,1.42028,0.2987,89.05,-0.2339,0.0324,0.2663,1059.2127,0.210436,-351.186272,-351.178496,-351.177552,-351.218772,31.68,-2234.874558518,-2250.4374092271,-2263.478301265,-2079.5278029691
gdb_131644,c1c(c2n(n1)CC2)CO,2.96246,1.40444,0.99421,2.769,76.65,-0.2262,0.0324,0.2586,1167.5573,0.13795,-417.981709,-417.97364,-417.972695,-418.015551,29.154,-1673.3104793281,-1683.3562709091,-1692.838559408,-1558.0464886631
gdb_1264,C(C#CC(=O)N)O,8.30661,1.07623,0.95855,5.3033,57.35,-0.2558,-0.0193,0.2366,1120.1118,0.088062,-360.501085,-360.492639,-360.491695,-360.535345,27.15,-1192.024254017,-1197.389455967,-1203.908646968,-1115.385324829
gdb_22585,CC1CCC(C=C1)=NO,3.85784,0.98938,0.83524,1.216,88.48,-0.2217,-0.0281,0.1936,1403.6421,0.171742,-403.139037,-403.130321,-403.129377,-403.172252,33.874,-1920.2967667101,-1932.6028457091,-1943.864749732,-1784.8909921631
gdb_125999,CC1CN2N=NC(C)=C12,2.72767,1.52665,1.04634,5.1631,79.69,-0.2374,0.0127,0.2501,1162.1292,0.148461,-398.104411,-398.095984,-398.09504,-398.138043,30.563,-1738.036150151,-1748.745846254,-1758.821758267,-1615.902818463
gdb_102434,C(C(CO)C#CC=O)O,3.61707,0.64686,0.56695,2.5444,77.71,-0.2645,-0.0647,0.1997,1852.2779,0.133271,-458.927474,-458.917149,-458.916205,-458.964729,34.891,-1663.4767857891,-1672.106917066,-1681.589833074,-1550.458649835
gdb_60120,CC(O)CC1=NCCO1,4.00413,0.94836,0.81214,1.9103,77.47,-0.2508,0.0196,0.2704,1449.863,0.171221,-440.311139,-440.301855,-440.300911,-440.346105,33.708,-1891.6164678651,-1903.5654942431,-1914.827398266,-1757.053437905
gdb_49943,N=CN1CC1(C#C)C#N,2.56125,1.34004,1.01185,3.7735,76.27,-0.2663,-0.0275,0.2388,1149.4887,0.099087,-395.666846,-395.658173,-395.657229,-395.700391,31.181,-1464.145414394,-1471.146532307,-1478.8504603,-1368.699412967
gdb_53184,CC#CC1C2CCC12C,3.07552,0.97249,0.88687,0.2636,93.18,-0.2239,0.0579,0.2818,1457.9745,0.181246,-349.913448,-349.903634,-349.90269,-349.949701,35.772,-2064.0176630161,-2076.5245448951,-2088.379444923,-1924.3969105161
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_13234,C#CCOC1CCC1,7.55781,0.89958,0.85298,1.2876,75.15,-0.2505,0.0353,0.2858,1351.9333,0.152182,-347.744829,-347.736349,-347.735405,-347.77852,30.755,-1725.722541044,-1736.3996066791,-1746.476146201,-1606.736166991
gdb_129463,c1c(onn1)CC(=O)N,4.95518,0.9674,0.82466,6.248,63.97,-0.2643,-0.0332,0.2311,1288.272,0.100198,-470.017056,-470.008668,-470.007724,-470.051926,29.146,-1410.5536357581,-1417.732338718,-1425.436266711,-1315.427036412
gdb_116327,COC1CCCC2OC12,3.01688,1.26733,0.99037,2.6705,78.61,-0.2505,0.0785,0.329,1253.7226,0.183559,-424.214007,-424.205417,-424.204473,-424.247413,32.696,-1979.2694350211,-1992.5431328981,-2004.398032926,-1837.350117054
gdb_98560,OCC(=O)C12CN1CC2,3.61345,1.10685,0.94941,3.7312,73.49,-0.2551,-0.0377,0.2174,1252.109,0.147064,-439.050738,-439.042199,-439.041255,-439.084528,31.688,-1728.5551166701,-1739.194531765,-1749.270443778,-1606.625097898
gdb_13394,CCCC1OCC=C1,5.35492,1.06733,0.96461,1.3755,77.58,-0.2294,0.0187,0.2481,1274.0221,0.176952,-349.014953,-349.006448,-349.005504,-349.048603,30.941,-1894.885162246,-1907.323645644,-1918.586177176,-1762.5020985521
gdb_35603,N#CC1CC=C2CCC12,2.55513,1.62579,1.21197,3.7172,81.81,-0.2427,0.0014,0.2441,1060.5586,0.149718,-364.813647,-364.806061,-364.805116,-364.845897,29.474,-1853.130085877,-1864.3687720671,-1874.444056571,-1730.745750589
gdb_103592,CC1(CC(C1)(CO)O)C,2.80837,1.09871,0.95574,2.4225,81.47,-0.2549,0.0587,0.3136,1354.2229,0.203261,-425.422377,-425.412083,-425.411138,-425.456858,39.841,-2109.6808654371,-2123.6623934661,-2136.702657995,-1955.0651578731
gdb_17250,OCC12CN3CC1C23,4.63425,1.59717,1.53087,1.7718,67.2,-0.2252,0.0716,0.2968,881.2175,0.143402,-363.773121,-363.76622,-363.765276,-363.804245,26.868,-1594.871854328,-1605.650576421,-1615.1341199379,-1480.652038639
gdb_118819,CCCC1(C)CN1C=O,3.07009,0.83953,0.79486,3.748,84.81,-0.2482,0.005,0.2532,1581.3076,0.192102,-404.357606,-404.347232,-404.346288,-404.393376,37.421,-2057.108161417,-2070.1509359821,-2082.598832015,-1909.9347105931
gdb_84006,CC1C2CCCOC12C,2.12462,1.63443,1.31706,1.1863,85.23,-0.2384,0.0778,0.3163,1143.5925,0.206497,-388.29113,-388.281949,-388.281004,-388.324532,35.656,-2163.9980444771,-2178.6786175321,-2191.718882061,-2008.961278374
gdb_53603,CC#CCC1CCC1=O,3.59281,0.8139,0.69838,2.4261,85.3,-0.2309,-0.0178,0.2131,1649.0106,0.156711,-385.878119,-385.868076,-385.867132,-385.915511,34.66,-1905.5151647061,-1916.1006140271,-1926.769522045,-1779.7240830571
gdb_86579,CC1NC(C1O)C(C)=O,2.86924,1.1504,0.91599,1.209,76.32,-0.2314,-0.0198,0.2117,1325.3005,0.168767,-440.284565,-440.274464,-440.273519,-440.320457,36.137,-1874.941043699,-1886.3773952241,-1897.638671738,-1740.959087073
gdb_36505,N#CCC1CCN=CO1,4.14208,1.00334,0.8514,4.1148,73.62,-0.2612,0.0125,0.2737,1309.2839,0.137735,-418.038566,-418.030452,-418.029508,-418.071952,29.642,-1708.988758541,-1719.0063122171,-1728.489228225,-1593.4386237721
gdb_127791,CC(=O)c1cnnn1C,2.79578,1.5364,1.0039,2.4273,73.36,-0.2667,-0.0652,0.2015,1131.076,0.124191,-434.092931,-434.084343,-434.083399,-434.126735,30.157,-1594.499113982,-1603.330048139,-1612.219968142,-1485.588651942
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_99625,CC1CN1C(CN)C#N,1.95233,1.43287,0.95118,4.0982,80.38,-0.2432,0.0314,0.2747,1288.3949,0.170718,-399.300788,-399.290926,-399.289982,-399.335596,36.007,-1860.92186513,-1872.5081913061,-1883.770095329,-1726.1555222541
gdb_25382,N=C1NC(C=O)=CN=C1,3.01692,1.40215,0.95725,2.1997,79.32,-0.2243,-0.0999,0.1244,1132.1175,0.103051,-432.910612,-432.903344,-432.902399,-432.942656,27.15,-1480.434920525,-1488.317061074,-1496.020361558,-1383.791004417
gdb_3054,O=COCC1CO1,7.18579,1.47573,1.30819,5.013,51.44,-0.2756,0.0055,0.281,869.569,0.100407,-381.580932,-381.57388,-381.572936,-381.613012,23.526,-1254.0572837211,-1261.185785961,-1268.297972967,-1169.416987274
gdb_22215,CC(C)C(=NO)CC#N,2.03899,1.24653,1.00283,3.6026,78.42,-0.2639,-0.0124,0.2515,1278.6556,0.157106,-419.188432,-419.178265,-419.177321,-419.223635,36.742,-1802.688402421,-1813.1947856081,-1823.863693626,-1674.9074897331
gdb_37835,C1OCC23OC4C2NC134,3.04264,1.95491,1.69661,0.8027,67.24,-0.234,0.0529,0.2869,839.295,0.125482,-437.739013,-437.732626,-437.731681,-437.769662,25.974,-1533.2874935591,-1543.500202534,-1552.389495028,-1422.75743079
gdb_76165,CC1(O)C(O)C1(C)C#N,2.11791,1.44699,1.20544,4.7209,73.79,-0.2588,0.0361,0.2949,1129.2257,0.144153,-439.081895,-439.07172,-439.070776,-439.116164,37.274,-1748.106414583,-1757.719224954,-1767.795136967,-1626.4769726221
gdb_44695,N=C1NC2CC(=O)OC12,3.32743,1.40998,1.1717,5.6254,67.17,-0.2479,0.0035,0.2514,1030.5258,0.114025,-453.976944,-453.969538,-453.968593,-454.009699,27.605,-1533.987166094,-1542.671263145,-1550.967559634,-1431.156011246
gdb_103681,CCC1(C)CC(O1)C=O,3.72216,0.93709,0.90319,2.188,79.02,-0.2414,-0.0294,0.2119,1396.7027,0.179294,-424.230175,-424.220107,-424.219163,-424.266075,36.326,-1989.415000533,-2001.7612401081,-2013.616140136,-1849.0606900121
gdb_122436,CC1(C)OC1CCCO,4.6271,0.59567,0.56992,2.7979,83.71,-0.2551,0.079,0.3342,2022.0879,0.20239,-425.41559,-425.404412,-425.403468,-425.452718,39.814,-2105.4219618541,-2118.848771927,-2131.889663965,-1952.467270613
gdb_76711,CC1C(C)C1CCC=O,2.94477,0.74432,0.69861,2.8589,87.33,-0.2449,-0.0185,0.2264,1729.5019,0.20328,-388.293719,-388.282898,-388.281954,-388.330887,38.349,-2165.6226652781,-2179.2741235731,-2192.315015611,-2012.9490980691
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_111191,OCC1C2CN1C2C#N,2.75445,1.25302,0.99992,4.6871,73.72,-0.2628,-0.004,0.2588,1189.1823,0.137157,-417.92271,-417.914743,-417.913799,-417.95567,30.043,-1636.288075837,-1646.3978733361,-1655.880789344,-1520.470622234
gdb_40334,C1OC1C12C3C4C1N4C23,4.52343,1.27197,1.24063,1.156,71.38,-0.2169,0.0535,0.2705,1026.6264,0.124107,-400.589549,-400.582726,-400.581782,-400.621253,26.58,-1576.173341146,-1586.1130837061,-1595.003003709,-1466.5613240441
gdb_31788,Cn1c(ccc1OC)O,3.30992,1.2656,0.9263,0.2091,75.92,-0.1606,0.0722,0.2328,1241.3281,0.146531,-439.102289,-439.092537,-439.091593,-439.137368,34.446,-1760.9038331291,-1770.7820798071,-1780.85799182,-1639.782673458
gdb_43804,O=C1NC2(CC2)C11CO1,2.4833,1.6732,1.17347,4.1931,70.57,-0.2462,0.0092,0.2554,1048.1495,0.123043,-437.855827,-437.847731,-437.846787,-437.888627,30.345,-1606.589329885,-1615.7296259791,-1624.619545982,-1497.409038975
gdb_68015,CC12CC(O)(C1)C(=O)N2,2.92132,1.57588,1.2266,3.6279,72.16,-0.2492,0.0149,0.2641,1042.2753,0.147901,-439.107576,-439.099594,-439.09865,-439.139354,32.236,-1764.2214732121,-1775.2104108201,-1785.2863228331,-1641.0289063321
gdb_128819,Cc1c(n[nH]n1)COC,3.23626,1.10032,0.8628,1.2221,74.9,-0.2501,0.0027,0.2529,1342.2243,0.148048,-435.266782,-435.25754,-435.256595,-435.301737,32.091,-1703.249561227,-1713.447209986,-1723.52249449,-1581.6904002741
gdb_35878,C#CC1CCCC1C#N,2.17579,1.54846,1.09851,4.0116,80.79,-0.2698,0.0266,0.2964,1148.2845,0.148321,-364.810432,-364.801639,-364.800694,-364.844687,32.303,-1851.1126444421,-1861.5939272691,-1871.669211773,-1729.9864646991
gdb_999,Cn1ccnc1O,4.05002,3.44685,1.88426,2.452,55.05,-0.2013,0.0473,0.2485,643.5085,0.103382,-340.675814,-340.669226,-340.668282,-340.707078,23.333,-1289.397335583,-1296.817001999,-1303.929189005,-1204.140825298
gdb_87469,CC1NC11C2CC1C2=O,3.58724,1.24637,1.1156,3.7269,77.41,-0.2432,0.0082,0.2514,1136.7543,0.147414,-401.884388,-401.87643,-401.875486,-401.916797,30.923,-1760.844847283,-1771.8494726161,-1781.925384629,-1638.304262254
gdb_49474,O=CC1C2OC(C#C)C12,2.23843,1.60284,1.09634,3.2707,71.95,-0.2367,-0.0223,0.2144,1085.0888,0.110305,-420.543523,-420.535467,-420.534523,-420.57655,29.842,-1559.562550407,-1567.840021626,-1576.136945624,-1457.5182918451
gdb_41425,C1OC2C3C4N3CCC124,3.35859,1.87557,1.52692,1.8723,73.51,-0.2399,0.0659,0.3058,894.088,0.150657,-401.876776,-401.870466,-401.869522,-401.907119,26.547,-1756.0682487751,-1768.10700894,-1778.182920953,-1632.231230152
gdb_55516,C(C(=O)C(=N)N)C(=O)N,3.39461,0.96651,0.78341,5.1222,69.45,-0.2441,-0.0706,0.1735,1394.0211,0.12353,-471.265222,-471.255736,-471.254791,-471.300731,34.228,-1565.937414338,-1574.204217904,-1583.093510398,-1457.840831471
gdb_23277,ON=C1C2NC2CC1O,2.80728,1.482,1.1291,2.3559,71.61,-0.2419,-0.0073,0.2346,1079.6915,0.136748,-455.078512,-455.070494,-455.06955,-455.111165,31.143,-1597.379380292,-1607.456547323,-1616.939463331,-1481.113257754
gdb_253,CC(O)CC#N,8.13877,2.09686,1.78822,4.9064,50.45,-0.2866,0.0348,0.3214,674.7315,0.106844,-286.508374,-286.501342,-286.500397,-286.539045,24.229,-1236.779450915,-1243.920503335,-1251.032690341,-1153.900572231
gdb_31048,Cc1c(nc(o1)C)NC,2.27212,1.41364,0.89463,1.4252,81.84,-0.181,0.0202,0.2013,1330.238,0.158382,-419.252456,-419.242487,-419.241543,-419.288038,34.671,-1842.864038637,-1853.494668606,-1864.163576624,-1715.32095186
gdb_2560,C#CC1(CO1)C#N,3.78607,2.63246,1.72984,3.7991,54.23,-0.2923,-0.0305,0.2617,681.4227,0.064742,-322.115604,-322.109084,-322.10814,-322.145969,23.087,-1087.1499298651,-1091.94723617,-1097.280435161,-1021.693838566
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_95556,CC1CCC=CC=C1C,2.32696,1.4839,0.97553,0.6631,96.52,-0.2022,-0.0112,0.191,1292.256,0.207109,-351.179761,-351.170665,-351.169721,-351.213371,35.792,-2230.788847419,-2245.5233862481,-2258.564278286,-2076.1386268601
gdb_22785,CCC1NC(C)C1=NO,2.54092,1.08498,0.84261,0.9868,83.52,-0.2283,0.0038,0.2321,1444.469,0.180873,-420.350898,-420.34075,-420.339806,-420.386172,37.165,-1904.294659701,-1916.5900710471,-1928.444971075,-1763.18733838
gdb_50370,O=CN1CC2CCC=C12,4.3701,1.09359,0.92273,3.4143,83.41,-0.217,-0.0097,0.2074,1254.2347,0.149305,-401.950808,-401.943093,-401.942149,-401.98337,29.365,-1802.523995063,-1813.681105083,-1823.757017096,-1680.079418911
gdb_115843,CCC1CCC2C(C)C12,2.49944,1.20733,1.05308,0.1174,91.96,-0.2547,0.0778,0.3325,1335.8549,0.230529,-352.365698,-352.356158,-352.355214,-352.39982,36.945,-2347.1233684381,-2363.3563987591,-2377.583282807,-2179.423470715
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_74353,NC1=NC(CC1=O)C=O,3.115,1.22054,0.97479,2.8658,69.09,-0.2409,-0.0639,0.177,1169.3575,0.111998,-453.993893,-453.985489,-453.984545,-454.0275,30.451,-1544.622816135,-1552.680659204,-1560.977583202,-1442.326298955
gdb_124296,CC(=O)Cc1ccn[nH]1,4.7108,0.97629,0.83047,4.72,74.93,-0.2308,-0.0312,0.1996,1356.8094,0.136587,-418.055054,-418.046578,-418.045634,-418.08924,30.562,-1719.3351269331,-1729.1255223511,-1738.608438359,-1604.2869993641
gdb_124618,CC(C)n1c(=O)[nH]nn1,2.67752,1.37187,1.13218,0.8196,70.13,-0.2465,-0.0212,0.2253,1132.7891,0.136167,-451.338563,-451.329843,-451.328899,-451.372582,31.487,-1599.688613412,-1609.324641616,-1618.807557624,-1483.919478002
gdb_25386,N=C1OC(C=O)=CC=N1,3.18008,1.40041,0.97226,5.4437,73.41,-0.2512,-0.1143,0.1369,1107.9496,0.089585,-452.771843,-452.76449,-452.763545,-452.804601,26.378,-1405.627062599,-1412.5673121391,-1419.677616618,-1316.16875205
gdb_95866,OC1CCCC(C1)C#N,2.31193,1.32766,1.07473,3.5923,78.18,-0.2714,0.035,0.3064,1201.1822,0.172939,-403.188493,-403.179881,-403.178937,-403.221601,33.202,-1951.3308518141,-1963.7021917491,-1974.964095772,-1815.8579338041
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_3371,OC1C2CCCC12,3.83868,2.65663,2.58078,1.3047,62.84,-0.244,0.07,0.314,654.6899,0.150701,-309.714859,-309.708461,-309.707516,-309.744759,25.055,-1610.764147262,-1621.858506382,-1631.342049899,-1498.526004995
gdb_65150,CC1(CO1)C1CC(=N)O1,3.55341,1.14354,0.99268,2.6123,73.13,-0.2621,0.0224,0.2845,1219.9432,0.146331,-439.065966,-439.057368,-439.056424,-439.099634,32.034,-1738.1108237221,-1748.713215786,-1758.789127799,-1616.104248852
gdb_57878,CC(C)C(=O)C1(CC1)C,2.63909,1.15377,1.00094,2.5366,86.54,-0.2364,-0.0102,0.2262,1348.7513,0.203576,-388.311841,-388.30138,-388.300435,-388.34737,39.044,-2176.9943833761,-2190.8717449111,-2203.91200944,-2023.2923289161
gdb_52854,CC#CC1(O)CCOC1,3.54424,0.87918,0.85454,2.9942,80.72,-0.2412,0.0393,0.2805,1464.1636,0.157746,-423.00249,-422.992636,-422.991691,-423.039312,34.745,-1846.8832337821,-1857.586654795,-1868.2549353041,-1720.478448331
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_86529,CC1CN(C1)C(=N)C=O,4.01826,0.88894,0.78644,4.1668,80.55,-0.2288,-0.0676,0.1612,1472.3833,0.158557,-419.203733,-419.194407,-419.193463,-419.238678,33.219,-1812.28991763,-1823.3240358861,-1833.992943904,-1684.34710762
gdb_52384,C(CNC(=O)C=O)C=O,4.65486,0.64056,0.59291,1.4493,68.91,-0.2571,-0.0859,0.1713,1767.7916,0.121571,-475.063848,-475.05405,-475.053106,-475.10134,32.355,-1600.4485268111,-1608.5201750781,-1617.4100950811,-1493.956484457
gdb_105253,CCC1(CC1O)C1CN1,2.24124,1.32764,1.00028,2.1129,81.92,-0.2374,0.074,0.3114,1284.9451,0.193393,-404.300797,-404.290948,-404.290004,-404.335678,37.085,-2021.4600026361,-2034.8322194261,-2047.280115459,-1873.728696311
gdb_90770,CC1OC2C1CCC2O,3.14257,1.34607,1.18163,1.8904,77.19,-0.2423,0.0686,0.311,1132.4761,0.183566,-424.227549,-424.219092,-424.218148,-424.260265,33.216,-1987.7671618991,-2001.1243184731,-2012.979218501,-1845.4148627221
gdb_70406,CC1(NC2CC12O)C=O,2.5889,1.45347,1.28997,2.7394,73.04,-0.227,-0.0268,0.2002,1059.4358,0.145242,-439.040175,-439.031223,-439.030278,-439.07351,33.861,-1721.926739103,-1732.3069929811,-1742.382277485,-1599.711203736
gdb_107891,COC12CN3C1C(C)C23,2.37395,1.75174,1.19997,1.7316,79.65,-0.2421,0.0786,0.3207,1100.5849,0.170163,-403.045275,-403.036789,-403.035845,-403.078323,32.397,-1861.460267852,-1873.9106739211,-1885.172577944,-1725.949699302
gdb_133258,CN1N=NC(F)=NC1=N,3.39973,1.45955,1.02769,2.0004,65.25,-0.26,-0.0953,0.1647,1048.1521,0.089592,-490.19362,-490.186319,-490.185375,-490.225699,26.673,-1263.914195093,-1270.885820083,-1277.996752071,-1173.448732599
gdb_58040,CC(O)C(C#C)C(C)O,1.91288,1.38311,0.96596,1.872,80.47,-0.2545,0.0383,0.2928,1317.7403,0.179154,-424.196821,-424.186061,-424.185117,-424.232376,40.084,-1968.4850653471,-1980.397068694,-1992.251968722,-1827.914264221
gdb_83110,OC1C2OC=NC2C1=O,2.48757,1.91032,1.33782,3.0804,61.57,-0.2418,-0.0487,0.193,922.8562,0.101282,-473.822047,-473.814793,-473.813848,-473.854181,26.887,-1449.058843016,-1456.949768691,-1464.653069175,-1352.575569212
gdb_77804,OC1C2C(=N)OC12C=O,2.42655,1.52604,1.12766,1.999,66.25,-0.2635,-0.0538,0.2097,1059.035,0.099021,-473.786888,-473.778974,-473.778029,-473.819631,29.164,-1426.996254085,-1434.4730238201,-1442.1763243041,-1330.895133262
gdb_13155,C1CC(C1)C(=O)C#N,4.23911,1.37519,1.13348,3.8705,67.11,-0.2898,-0.0841,0.2057,1027.8501,0.118688,-362.672875,-362.665114,-362.66417,-362.705948,27.182,-1532.309207028,-1540.771165893,-1549.0687174,-1432.683368152
gdb_27963,c1nc(nc(n1)N)C=O,4.01921,1.22683,0.93992,5.0605,68.6,-0.2613,-0.0862,0.1751,1138.8047,0.090879,-448.996833,-448.98912,-448.988175,-449.029554,27.176,-1385.93520267,-1392.648921461,-1399.75922594,-1296.093484122
gdb_111595,COC1C2CC3CC2C13,4.08539,1.25874,1.21793,0.9868,82.19,-0.2459,0.088,0.3339,1125.7875,0.185032,-387.049794,-387.042323,-387.041379,-387.081753,30.205,-2012.9001523671,-2026.8766603241,-2038.731560352,-1870.328852549
gdb_23137,OCC1COCC1=NO,1.82472,1.70169,0.96524,1.5292,71.21,-0.2536,-0.0115,0.2422,1206.481,0.147423,-476.176472,-476.16765,-476.166705,-476.210278,32.601,-1670.7784805131,-1681.239683052,-1691.314967556,-1548.6024782131
gdb_25145,C#Cc1nc[nH]c(=O)n1,3.76886,1.2974,0.96515,4.051,73.07,-0.2695,-0.0854,0.1841,1104.987,0.078793,-431.694437,-431.68729,-431.686346,-431.726371,26.32,-1345.125782364,-1351.3067460141,-1357.824681997,-1261.783802038
gdb_60540,CC(C1CO1)C1(C)CC1,2.69659,1.17749,0.95057,1.6903,84.97,-0.2577,0.0848,0.3425,1334.3583,0.204196,-388.258732,-388.248894,-388.24795,-388.293539,37.462,-2143.6680078951,-2157.9363075371,-2170.977199575,-1989.5128919371
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_78847,CC12C3C4C3N1C2C4O,2.80199,1.78711,1.47329,1.9194,73.17,-0.2268,0.0735,0.3002,952.1015,0.148462,-401.891158,-401.8838,-401.882856,-401.922552,29.817,-1765.0930832131,-1776.4742139461,-1786.550125959,-1641.9155765491
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_18868,OC1C2C3N2CC=C13,3.92131,2.35036,1.96033,1.8734,67.15,-0.2103,-0.0421,0.1681,716.0185,0.118976,-362.529398,-362.522984,-362.52204,-362.559718,25.262,-1442.2760982351,-1451.5833117231,-1459.88086323,-1340.922727082
gdb_58157,CC(O)C(O)C#CC#N,3.55612,0.74143,0.63331,5.0768,80.08,-0.2748,-0.0495,0.2254,1681.8651,0.121508,-437.862683,-437.852588,-437.851644,-437.898235,35.385,-1610.8915315891,-1618.7774371921,-1627.667357195,-1503.438145447
gdb_87473,CC1OC11C2NC1C2=O,3.82989,1.21913,1.11121,3.0516,70.71,-0.2555,-0.0085,0.247,1113.8325,0.12321,-437.800166,-437.792381,-437.791437,-437.83251,29.498,-1571.661551436,-1580.997002829,-1589.886922832,-1462.195116422
gdb_41340,C1CC23COC(CC12)C3,2.95198,1.7837,1.48742,1.6153,80.84,-0.2354,0.0849,0.3204,970.7082,0.18665,-387.081389,-387.07466,-387.073716,-387.111993,29.209,-2032.7262992221,-2047.1684188571,-2059.023318885,-1889.304724709
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_64724,OC1(CC#N)CC2CC12,3.97016,1.09159,1.0396,3.3627,75.56,-0.2688,0.0229,0.2917,1188.4462,0.147252,-401.935307,-401.926895,-401.925951,-401.968377,32.263,-1792.796978054,-1803.5167143011,-1813.592626314,-1670.671176474
gdb_95444,NC(=O)C1=CNCC1O,2.64973,1.41577,0.96565,4.1807,74.1,-0.2089,-0.0092,0.1997,1175.3364,0.137775,-455.18755,-455.178984,-455.17804,-455.220982,32.319,-1665.801706634,-1675.5349987331,-1685.017914741,-1550.024413607
gdb_67191,OC12C3NC1C(=O)OC23,3.08887,1.56824,1.51142,2.9789,60.9,-0.2426,-0.008,0.2345,899.6364,0.102335,-473.795617,-473.788999,-473.788055,-473.826512,26.273,-1432.473780146,-1440.763801545,-1448.467729538,-1335.213022691
gdb_48196,O=CC(C#C)C(=O)C#C,2.23648,1.32585,0.91903,4.1044,72.18,-0.2597,-0.08,0.1797,1211.5456,0.083688,-419.364243,-419.354709,-419.353765,-419.400051,32.521,-1447.4053568011,-1452.9782642301,-1460.089196218,-1360.47716254
gdb_13184,CC(C=O)N1CCC1,3.77923,1.37505,1.07365,2.829,72.96,-0.2265,-0.0227,0.2039,1115.0659,0.164148,-365.04552,-365.036861,-365.035917,-365.079293,30.899,-1765.4620585051,-1776.914725264,-1787.584260791,-1639.533552385
gdb_2978,NC(C#N)C1CO1,3.70664,2.51929,1.75643,2.9294,53.65,-0.2749,0.0215,0.2964,710.2236,0.102132,-340.610842,-340.603824,-340.602879,-340.642061,24.642,-1248.626820835,-1255.776658381,-1262.888217878,-1163.342072645
gdb_96903,CN=C1CC2(CN12)C#C,4.55693,0.98846,0.90027,3.0252,85.45,-0.241,-0.0031,0.2379,1315.6531,0.133972,-380.790475,-380.781754,-380.78081,-380.823821,32.677,-1689.985275985,-1699.622559207,-1709.105475215,-1574.6660645281
gdb_92477,CC1NC2COC1OC2,2.55556,1.68323,1.6563,2.0862,73.25,-0.2229,0.0659,0.2889,969.975,0.174234,-440.285008,-440.277397,-440.276452,-440.317007,30.355,-1875.219030186,-1888.217879121,-1899.479155635,-1738.794181023
gdb_73223,CC12COC1COC2=O,2.23333,1.92098,1.42154,3.4344,67.16,-0.2666,0.0028,0.2693,969.1188,0.136582,-458.990925,-458.983132,-458.982187,-459.023314,29.158,-1703.2928593481,-1713.511843413,-1722.994131912,-1587.2212646001
gdb_110424,OCC1C2C3C1CC23O,4.56612,1.05,0.96588,1.599,75.1,-0.2408,0.0752,0.316,1239.0999,0.158976,-422.959903,-422.951637,-422.950693,-422.992506,32.446,-1820.1595079991,-1831.859413304,-1842.528321322,-1691.107262077
gdb_94883,OC1CCC23CC12CC3,2.66446,1.63722,1.3028,1.6669,81.38,-0.2273,0.0685,0.2958,1060.525,0.184439,-387.061994,-387.054134,-387.053189,-387.093823,32.347,-2020.5557621671,-2034.288169123,-2046.142441642,-1877.902886179
gdb_30365,OC1CCN2C=CC=C12,3.12166,1.58594,1.18391,1.063,78.92,-0.2043,0.0356,0.2398,1048.3238,0.15096,-401.992604,-401.98511,-401.984166,-402.0245,29.424,-1828.751361227,-1840.0471507361,-1850.123062749,-1705.8888640811
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_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_52916,CC#CC1(CCO1)C=O,2.54066,1.06674,0.86525,2.6239,79.63,-0.2407,-0.0357,0.2051,1393.8524,0.132689,-421.787204,-421.777354,-421.77641,-421.824737,33.161,-1712.131951122,-1721.0607766831,-1730.543692691,-1599.5442863421
gdb_62588,CC1(C)C2C3C2C(=O)N13,2.88612,1.7308,1.41278,4.1631,75.06,-0.2423,0.0046,0.2469,972.0654,0.146539,-401.908939,-401.901028,-401.900083,-401.940832,31.307,-1776.2508207421,-1787.2849389981,-1797.360223502,-1653.3864410691
gdb_61021,OC(C=O)C1CC2CC12,3.54096,1.05423,0.90825,2.5972,76.0,-0.2546,-0.0352,0.2194,1295.9202,0.158492,-422.999721,-422.991187,-422.990243,-423.033423,32.224,-1845.1456613611,-1856.6773942541,-1867.346302272,-1716.78304783
gdb_74277,CC1=CC(OC1=O)(C)C,2.70285,1.32896,1.11164,4.4887,78.98,-0.2623,-0.0326,0.2296,1192.5985,0.157386,-423.101073,-423.091771,-423.090827,-423.134806,34.631,-1908.7449535291,-1919.7947595101,-1930.463667528,-1780.4017927771
gdb_41564,C1CC2C1C1OC=NC21,2.97873,1.81283,1.67383,1.5495,73.11,-0.2425,0.0176,0.2601,892.1225,0.151178,-401.932135,-401.925614,-401.92467,-401.963156,26.582,-1790.8065195061,-1802.7128752721,-1812.788787285,-1667.3949519851
gdb_1192,CCC(C)(CC)O,4.35126,1.60871,1.57457,1.3308,70.47,-0.26,0.064,0.324,941.358,0.192392,-312.134532,-312.125143,-312.124199,-312.167545,34.75,-1873.427491991,-1886.199182668,-1898.055337714,-1736.4008616971
gdb_14198,CC12CN3C(CC13)C2,3.60242,2.2269,2.05738,1.6565,74.1,-0.2224,0.0905,0.3129,782.1837,0.168112,-327.881191,-327.874824,-327.873879,-327.91113,26.817,-1799.019984807,-1811.911529703,-1822.580437721,-1670.9416328531
gdb_74957,CC1=CC2CC1(C)CO2,2.37434,1.80768,1.40557,1.8665,82.58,-0.229,0.0181,0.2471,1038.7054,0.183517,-387.10262,-387.094444,-387.093499,-387.134641,33.032,-2046.0489428011,-2059.5830569131,-2071.437329432,-1903.5165485411
gdb_70939,CC12CC3(C=O)C1CC23,3.52573,1.31498,1.09407,3.1876,81.86,-0.2416,-0.0243,0.2173,1139.4644,0.158305,-385.832439,-385.824315,-385.823371,-385.865002,31.394,-1876.8505535861,-1888.6401926781,-1899.309100696,-1748.0292309761
gdb_120310,COCC1C2CCC12C,2.67254,1.05133,0.93009,0.7181,87.2,-0.2417,0.0855,0.3272,1425.5515,0.204967,-388.253607,-388.243827,-388.242883,-388.28864,36.34,-2140.45202427,-2154.7567194341,-2167.797611472,-1986.4387253461
gdb_7507,CC#CC1(C)NC1C,2.98295,1.31044,1.03212,1.3928,81.74,-0.2296,0.0521,0.2816,1227.9288,0.163065,-327.888327,-327.878571,-327.877627,-327.923519,34.379,-1803.4978890311,-1814.2628059261,-1824.932341453,-1678.7158418541
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_35790,N#CC1CCC2CN2C1,3.58353,1.16607,0.9788,3.9485,79.46,-0.235,0.0345,0.2695,1211.5275,0.162205,-382.068573,-382.060722,-382.059778,-382.101082,30.447,-1864.151653953,-1876.1119754931,-1886.780883511,-1734.9362556911
gdb_118314,CCOC(C=O)C#CC,2.15195,0.8548,0.63799,1.9618,84.13,-0.2393,-0.0352,0.2041,1789.2969,0.154159,-422.998611,-422.987262,-422.986318,-423.038613,37.121,-1844.449126371,-1854.214421429,-1864.883329447,-1720.03981954
gdb_133281,CN=C1NN=CC(F)=N1,2.92074,1.36591,0.93605,1.5715,71.49,-0.2251,-0.0765,0.1486,1159.1284,0.101311,-474.157506,-474.149676,-474.148732,-474.190581,28.007,-1389.856506411,-1397.385359393,-1405.089287386,-1293.638668914
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_116526,CCN=C(N)C(=N)OC,3.14232,0.92632,0.76524,1.4245,81.84,-0.2271,-0.0173,0.2098,1554.1279,0.169847,-436.473833,-436.463486,-436.462542,-436.509693,37.205,-1832.833307272,-1844.114664074,-1855.376568097,-1698.471080192
gdb_75820,CC12CC1NC(=O)C2O,2.62002,1.62022,1.22137,3.3094,71.63,-0.2435,0.0112,0.2547,1051.6602,0.148305,-439.116481,-439.108221,-439.107277,-439.149029,32.127,-1769.8094408571,-1780.6239309631,-1790.6998429761,-1647.100055907
gdb_23782,Cc1cnc(nn1)F,6.01519,1.57793,1.2598,3.8137,58.51,-0.2505,-0.0834,0.1672,877.7207,0.083636,-418.825333,-418.818752,-418.817808,-418.85673,23.33,-1234.20980156,-1240.7453077951,-1247.263871287,-1153.0597101711
gdb_15571,CC1CNC=C1C=O,3.34432,1.79934,1.23011,5.2737,75.4,-0.2076,-0.0282,0.1794,967.9893,0.143227,-363.893788,-363.885997,-363.885053,-363.92595,28.756,-1670.591482831,-1680.811721914,-1690.295265431,-1557.023021484
gdb_105539,COC1(COC1)C1CO1,2.25922,1.48685,1.1187,1.898,71.28,-0.2529,0.0673,0.3203,1154.335,0.157492,-460.092721,-460.083634,-460.08269,-460.127349,32.537,-1766.8281455981,-1778.012238505,-1788.681146523,-1638.790581729
gdb_61921,CC(NCC#N)C1CN1,3.23759,0.78411,0.66376,4.9958,80.82,-0.2486,0.0209,0.2695,1669.6409,0.170769,-399.297998,-399.288094,-399.28715,-399.333993,35.251,-1859.17111502,-1870.731085818,-1881.992989841,-1725.149625327
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_127574,Cc1c(cnn1C)C#N,3.3309,1.29527,0.94366,5.3649,79.33,-0.2517,-0.0139,0.2378,1190.8781,0.125262,-396.981744,-396.972967,-396.972023,-397.015878,30.609,-1661.404123562,-1670.117086027,-1679.00700603,-1552.956763164
gdb_67206,OC12C3CC1C(C#N)C23,2.93969,1.48332,1.21416,5.3351,72.8,-0.2568,0.0332,0.29,1029.6712,0.125125,-400.701598,-400.694258,-400.693314,-400.733322,28.861,-1646.4850970871,-1656.100417494,-1664.990337497,-1536.885630165
gdb_112585,CCC1CC(N)(C1)C#N,3.12649,0.92146,0.84061,2.9997,83.68,-0.2646,0.0291,0.2936,1476.9713,0.182467,-383.278549,-383.268703,-383.267758,-383.313511,36.489,-1995.570863823,-2008.0564103961,-2019.910682915,-1854.5237833661
gdb_101115,CC(CO)C12CCC1O2,3.38528,1.03315,0.90487,1.5366,78.21,-0.2467,0.0684,0.315,1354.1074,0.180996,-424.188076,-424.178511,-424.177567,-424.222733,35.596,-1962.9974991421,-1975.6593757441,-1987.514275772,-1821.863194934
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_14518,COC1(C)C2CC1O2,3.60406,1.92817,1.54855,1.773,67.83,-0.2329,0.0796,0.3125,878.4875,0.152031,-384.857723,-384.849833,-384.848889,-384.889858,29.859,-1659.8886893271,-1670.9353577631,-1681.011897285,-1539.6698875981
gdb_111983,CC12CN1C(CO)C=C2,3.28906,1.2326,1.02926,2.5269,80.14,-0.2259,0.0054,0.2313,1215.2795,0.171093,-403.12658,-403.117943,-403.116999,-403.159593,33.6,-1912.479887097,-1924.8355393071,-1936.09744333,-1776.947355732
gdb_2494,C#CC(C=O)C#C,2.72779,2.71288,1.43925,2.0689,59.2,-0.259,-0.0434,0.2157,787.9447,0.074399,-306.044918,-306.037372,-306.036428,-306.076896,26.011,-1191.398000035,-1196.440662359,-1202.366857355,-1120.576706786
gdb_97702,OCC#CC1(CO1)C#C,3.09046,0.78447,0.67946,2.257,78.45,-0.2614,-0.0098,0.2516,1623.2941,0.108811,-420.518885,-420.50928,-420.508336,-420.554843,33.63,-1544.1019836651,-1551.407443443,-1559.704367441,-1443.8969539821
gdb_55967,CC(=N)OC1COC1=O,3.32403,1.12195,0.90047,4.2961,66.32,-0.2691,-0.0175,0.2516,1267.1979,0.122987,-475.045093,-475.036344,-475.0354,-475.079592,30.659,-1588.6795955161,-1597.409500724,-1606.299420727,-1480.309418725
gdb_37761,C1OC2=NC3C4OC13C24,3.11269,1.74272,1.18125,2.0979,67.67,-0.2312,-0.0491,0.182,966.9014,0.102144,-436.703768,-436.697139,-436.696195,-436.734985,25.549,-1511.5135587681,-1519.7973050771,-1527.50123307,-1414.710882883
gdb_2207,CC1CC(O)C1O,4.3537,2.20686,1.74074,1.1573,59.9,-0.2467,0.0564,0.3031,765.9355,0.14793,-346.841762,-346.834126,-346.833182,-346.873175,28.492,-1553.7210691261,-1564.0379445951,-1573.522115621,-1442.176324304
gdb_66343,OC1(CCCC=C1)C=O,2.92063,1.22791,1.15447,2.8472,78.03,-0.2479,-0.0416,0.2064,1157.946,0.159381,-423.054231,-423.045808,-423.044864,-423.087208,32.593,-1879.3511769511,-1890.9525633431,-1901.621471361,-1750.533619395
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_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_113707,CCN1CC1C(C)(C)O,2.84723,1.00625,0.92345,1.1462,86.78,-0.2199,0.0675,0.2874,1449.6921,0.21431,-405.519034,-405.508052,-405.507108,-405.554937,41.143,-2158.063064355,-2172.5014189361,-2186.135306979,-1997.602110456
gdb_11773,N#CC12CC(CC1)N2,4.58995,1.70811,1.55437,4.6976,68.77,-0.2631,0.014,0.2772,845.5057,0.133989,-342.777164,-342.770806,-342.769862,-342.807503,25.298,-1585.480554634,-1595.71146137,-1604.602008882,-1477.401542019
gdb_25513,c1ncnc(n1)NC=O,4.68759,1.17751,0.94111,3.0314,68.96,-0.2623,-0.0548,0.2075,1136.6883,0.092278,-449.002805,-448.995721,-448.994777,-449.035209,24.983,-1389.682686418,-1396.79110837,-1403.902040358,-1299.642047517
gdb_47177,N=C1CCC=CC(=O)O1,2.29261,1.7884,1.18893,3.5932,72.3,-0.2742,-0.0542,0.22,1037.585,0.125267,-437.928965,-437.921219,-437.920275,-437.961717,29.05,-1652.4840831271,-1661.8440073711,-1670.733927374,-1543.2736717851
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_127128,CN(C)c1nc([nH]n1)O,4.01918,1.11854,0.88868,1.1264,71.96,-0.1901,0.0464,0.2365,1274.085,0.136995,-451.350459,-451.341441,-451.340496,-451.384223,32.441,-1607.153460476,-1616.602490998,-1626.084779497,-1491.2243102711
gdb_30381,CN=c1cncncn1,3.28806,1.42704,1.13818,0.3654,78.23,-0.245,-0.0846,0.1604,1067.1787,0.113683,-412.988959,-412.981132,-412.980187,-413.021695,28.122,-1517.327429653,-1525.747345415,-1534.043641904,-1414.38018564
gdb_45801,O=C1CC2OC2C=CN1,2.87433,1.57726,1.10083,2.6006,71.65,-0.2369,-0.0195,0.2174,1050.2907,0.126508,-437.906254,-437.899026,-437.898081,-437.938016,28.171,-1638.2327262281,-1647.917700134,-1656.806992628,-1528.401080976
gdb_46964,O=C1CCC2CN=CN12,2.93321,1.71588,1.15563,3.6709,73.97,-0.2421,-0.0149,0.2271,1027.0092,0.139604,-418.066488,-418.059423,-418.058478,-418.098268,27.149,-1726.5100648391,-1737.1858754561,-1746.668163955,-1609.9521506161
gdb_79562,OC1C2C3OC3(C#N)C12,2.67067,1.70514,1.23981,5.7615,66.17,-0.2714,-0.0006,0.2708,971.8073,0.100376,-436.622624,-436.615267,-436.614323,-436.654471,28.034,-1460.594968472,-1468.421888229,-1476.125816222,-1364.187623257
gdb_28949,c1cn(c(n1)O)CC#N,3.08737,1.26038,0.99636,3.0852,67.36,-0.2208,0.0057,0.2266,1136.5947,0.102463,-432.90993,-432.902039,-432.901095,-432.943586,28.404,-1480.006959387,-1487.4981618291,-1495.202089822,-1384.374587787
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_95626,CC1CCCC(=O)C1O,2.21099,1.49828,1.13774,1.6915,78.53,-0.2308,-0.0178,0.213,1176.3891,0.183043,-424.26653,-424.257401,-424.256457,-424.300133,34.917,-2012.2280902281,-2025.1635607541,-2037.0184607821,-1870.4323915341
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_87647,CC1CC11OC(=O)C1N,2.64181,1.28659,1.09883,2.9885,72.9,-0.2448,0.0032,0.248,1178.8351,0.146982,-439.090143,-439.08119,-439.080246,-439.123791,33.164,-1753.2821088151,-1763.661735184,-1773.737647197,-1631.262983765
gdb_27347,CC1=CC(=N)N=C(O)O1,2.07545,1.85527,0.98558,2.9294,73.19,-0.2316,-0.0202,0.2115,1137.3289,0.113801,-454.000137,-453.992376,-453.991432,-454.03248,29.219,-1548.540982331,-1557.002313687,-1565.299237685,-1445.4512937751
gdb_89828,CC1OC2(CC2)CC1=O,2.84202,1.38624,1.11638,1.7313,75.57,-0.2423,-0.0244,0.2179,1143.8799,0.157962,-423.040379,-423.031847,-423.030903,-423.073718,32.73,-1870.658922283,-1882.1919101941,-1892.860818212,-1742.0685229851
gdb_120956,OCCC1CC2CC1O2,4.42009,0.854,0.82965,2.8225,78.08,-0.2439,0.0804,0.3243,1455.7333,0.183791,-424.198707,-424.190221,-424.189276,-424.232304,32.522,-1969.6685473211,-1983.0075061341,-1994.861778653,-1827.8690835731
gdb_15394,COCC1OC1C#N,4.1778,1.12275,0.94883,3.1347,63.05,-0.2716,-0.0071,0.2645,1193.1769,0.11694,-399.767747,-399.759335,-399.758391,-399.801595,28.499,-1455.166388113,-1463.21921111,-1471.516762617,-1355.7708450401
gdb_84646,OC1C=CC2CN2C1=N,2.75521,1.74887,1.1787,3.4836,75.13,-0.2312,-0.0116,0.2196,1023.2589,0.137858,-417.986885,-417.979388,-417.978443,-418.018678,29.729,-1676.558465912,-1686.963192641,-1696.44548114,-1560.0087093061
gdb_18053,C1CC2OCOCC12,3.5696,2.17555,1.63192,1.8083,67.15,-0.2532,0.0839,0.3371,827.934,0.156651,-384.929338,-384.922825,-384.921881,-384.959836,25.984,-1704.827746362,-1716.738494691,-1726.815034213,-1583.5817124
gdb_3130,CCC12CC1OC2,5.5204,1.95408,1.72624,1.9094,63.79,-0.229,0.0737,0.3027,785.0168,0.148139,-309.676327,-309.669328,-309.668384,-309.707325,26.188,-1586.5849704741,-1597.3021966851,-1606.786367711,-1475.0358330891
gdb_105613,OCC1(OCC1=O)C=O,2.3807,1.34283,1.22214,2.2943,63.6,-0.2653,-0.0747,0.1906,1080.6496,0.109131,-494.887499,-494.87861,-494.877666,-494.921722,31.122,-1502.0588806651,-1509.812381869,-1518.109305867,-1400.253075523
gdb_97384,CC1(COC1)OC=NC,3.81451,0.82306,0.7873,2.4284,79.94,-0.2512,0.0188,0.27,1547.764,0.168215,-440.256848,-440.246995,-440.246051,-440.292231,35.045,-1857.548376746,-1869.140350503,-1880.402254526,-1723.247018039
gdb_110638,CCC1N2C3CC3C12C,2.42684,1.3916,1.06453,1.5155,86.28,-0.2092,0.071,0.2802,1256.2819,0.193503,-367.124416,-367.11537,-367.114426,-367.157919,35.374,-2047.45519047,-2061.331924496,-2073.779820529,-1899.115200415
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_29959,Cn1cnc(c1N)C=O,3.45179,1.24107,0.9198,7.9809,77.34,-0.215,-0.0223,0.1927,1212.568,0.124978,-434.111889,-434.103186,-434.102242,-434.145362,31.147,-1606.395429604,-1615.154200226,-1624.044120229,-1497.277262085
gdb_4735,c1c(c[nH]c1C#N)O,6.92592,1.28503,1.08392,3.4338,66.28,-0.217,-0.0253,0.1918,983.5126,0.085535,-377.568744,-377.561837,-377.560893,-377.599752,25.526,-1318.704515919,-1325.0360817291,-1331.554645221,-1237.531206697
gdb_65865,CC1(CCC(=O)N1)C=O,2.61573,1.2672,1.15943,3.4341,72.96,-0.2457,-0.0371,0.2085,1144.8317,0.14666,-439.148699,-439.139752,-439.138808,-439.182898,32.896,-1790.0265258191,-1800.409917242,-1810.485829255,-1668.3531582281
gdb_11507,CC(CN1CC1)C#C,4.80862,1.09579,0.95272,1.1702,78.14,-0.2369,0.0587,0.2956,1237.3052,0.163682,-327.860857,-327.851908,-327.850963,-327.894522,32.916,-1786.260216801,-1797.531533459,-1808.200441477,-1660.519963381
gdb_40966,C1CCC2(CC1)COC2,3.12465,1.22281,1.0924,2.0724,84.3,-0.2412,0.0709,0.3121,1223.9433,0.208612,-388.295788,-388.287502,-388.286558,-388.329041,32.736,-2166.9209813991,-2182.1631750091,-2195.204067047,-2011.790716455
gdb_87471,CC1NC11C2OC1C2=O,3.7681,1.21629,1.09581,3.2644,70.69,-0.2606,-0.0181,0.2424,1121.6529,0.122628,-437.787074,-437.779161,-437.778217,-437.819616,29.885,-1563.4462036081,-1572.701333849,-1581.591253852,-1454.104015376
gdb_23050,C1C(=NO)C2(N1)COC2,2.95101,1.21593,0.99413,2.0704,72.52,-0.2369,-0.0084,0.2285,1197.7537,0.135298,-455.044384,-455.035927,-455.034983,-455.078043,30.997,-1575.96375314,-1585.76544372,-1595.248359728,-1460.328904656
gdb_9625,CCC1(C)CC1C=O,3.34245,1.24261,1.09458,3.4055,77.34,-0.2423,-0.0161,0.2263,1175.0779,0.175001,-349.013819,-349.004617,-349.003673,-349.04758,33.714,-1894.1735670401,-1906.1746766651,-1917.437208197,-1761.860156845
gdb_64702,CC1(CC#N)NC1C=O,4.52085,0.81558,0.78831,1.4062,74.73,-0.2622,-0.0435,0.2187,1432.5291,0.133995,-418.006774,-417.997418,-417.996474,-418.041556,33.189,-1689.038992413,-1698.277179911,-1707.760095919,-1574.3648602081
gdb_59993,CC(C)CC(O)C1CO1,3.6471,0.77593,0.7363,1.3851,82.44,-0.2633,0.0789,0.3422,1668.4301,0.203725,-425.411352,-425.400912,-425.399968,-425.447347,38.52,-2102.7625787121,-2116.6524904271,-2129.693382465,-1949.096919774
gdb_122557,CCOCC1CC2CN12,3.01252,1.09728,0.93209,1.9959,82.46,-0.2349,0.082,0.3169,1351.0192,0.193965,-404.287663,-404.278392,-404.277448,-404.322725,34.542,-2013.2182994301,-2026.953216422,-2039.401112455,-1865.600572234
gdb_120551,CCCC1CC(CO)C1,5.2749,0.57353,0.55789,1.2241,90.47,-0.2606,0.0777,0.3382,2100.7259,0.228067,-389.485601,-389.474857,-389.473913,-389.522256,39.239,-2285.687727302,-2301.1646092781,-2315.391493326,-2119.3212862041
gdb_95742,CC1OCCC(=C1)C#N,3.01835,1.16223,0.88563,3.6112,81.82,-0.2654,-0.043,0.2223,1294.5485,0.148477,-401.980622,-401.972205,-401.971261,-402.01377,31.534,-1821.232548389,-1831.949147091,-1842.025059104,-1699.1556925111
gdb_14715,CCOCC#CC#C,10.04727,0.62175,0.59203,1.5472,84.58,-0.2437,-0.0222,0.2216,1828.0324,0.12712,-346.538665,-346.529315,-346.528371,-346.573424,32.165,-1596.695395482,-1605.049422799,-1613.939970311,-1491.750162813
gdb_71162,CC12OC3C(C13)C21CN1,2.66643,1.87511,1.47943,1.1213,74.71,-0.2243,0.0679,0.2922,948.2736,0.147256,-401.848856,-401.841362,-401.840418,-401.880366,30.257,-1738.5481974951,-1749.843987004,-1759.919899017,-1615.443481875
gdb_53549,CC#CCC12CC(C1)O2,4.26057,0.81931,0.77855,2.1347,83.83,-0.2342,0.0531,0.2873,1537.232,0.15745,-385.801557,-385.792354,-385.79141,-385.838303,33.114,-1857.4718206481,-1868.5843775291,-1879.253285547,-1731.2753681851
gdb_110123,COC1C(OC)C1C#C,2.14482,1.3791,1.04565,1.5642,79.67,-0.222,0.0471,0.2692,1245.4043,0.155496,-422.94255,-422.93242,-422.931476,-422.977643,36.123,-1809.270344322,-1819.800572851,-1830.469480869,-1681.78059581
gdb_55463,C1COC(OC1)C(=N)N,3.34991,1.15617,1.03901,3.0262,73.62,-0.2341,0.0307,0.2648,1220.5808,0.161193,-456.351963,-456.343517,-456.342573,-456.385312,32.451,-1768.629723937,-1780.215422604,-1790.884330622,-1639.429385891
gdb_44541,O=C1CC2C3CC3C2C1,3.13681,1.4488,1.38894,3.0129,77.33,-0.2356,-0.0138,0.2218,1014.2199,0.161008,-385.892026,-385.884844,-385.8839,-385.923795,29.284,-1914.241932369,-1926.6226849391,-1937.291592957,-1784.922367613
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_72202,CC12OC3CN4C1C2C34,3.36175,1.89573,1.6407,0.8154,73.76,-0.2019,0.0679,0.2698,882.3271,0.149505,-401.881774,-401.875253,-401.874309,-401.912213,27.535,-1759.2045387571,-1771.110894523,-1781.186806536,-1635.427760998
gdb_88803,CC1OC1C1NCC1=O,3.18451,1.07494,0.88028,4.0216,73.8,-0.249,-0.029,0.22,1328.754,0.14595,-439.05193,-439.043003,-439.042059,-439.086645,32.21,-1729.3031073981,-1739.699049001,-1749.774961014,-1607.9535344511
gdb_98557,OCC(=O)C12CC1OC2,3.65254,1.08291,0.90937,2.0815,70.37,-0.257,-0.0352,0.2218,1254.8586,0.13451,-458.928401,-458.920028,-458.919084,-458.961937,30.984,-1664.0584866321,-1673.913515477,-1683.396431485,-1548.706644707
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_3221,OC1C2NC2C1O,3.46848,3.3462,2.29064,3.5606,52.37,-0.2355,0.0622,0.2977,613.3968,0.114207,-361.656187,-361.64979,-361.648845,-361.686542,24.217,-1289.009535021,-1297.4376084,-1305.142163902,-1196.549221416
gdb_6912,CC1(C)NC1CC#N,4.89426,1.06984,0.99176,4.8329,73.22,-0.2584,0.0379,0.2963,1210.4532,0.152796,-343.985722,-343.976831,-343.975887,-344.019402,32.143,-1716.009956742,-1726.4284886691,-1736.505028191,-1596.656489924
gdb_54189,CC(=O)C1(C)OC2CC12,2.46999,1.48028,1.36951,1.9027,74.68,-0.2341,-0.0156,0.2184,1068.3254,0.156064,-423.005783,-422.996608,-422.995664,-423.04006,34.142,-1848.9496209191,-1860.0791205431,-1870.748028561,-1720.947825063
gdb_38742,C1C2OC3CN1C2C=C3,2.87464,2.07897,1.97338,0.5147,74.7,-0.2078,0.0004,0.2082,823.134,0.152055,-401.918199,-401.91231,-401.911366,-401.94793,26.096,-1782.0615540821,-1794.364495536,-1804.440407549,-1657.840499951
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_108481,COC12CCC1CC2C,2.01372,1.64642,1.23319,0.9794,85.05,-0.2344,0.0784,0.3128,1176.5399,0.204923,-388.261249,-388.251746,-388.250802,-388.295723,36.08,-2145.2474480481,-2159.7259632051,-2172.766855243,-1990.883371593
gdb_113342,NCC1(NC1CO)C#N,2.53412,1.04915,0.84539,3.6855,73.96,-0.2528,0.0156,0.2685,1379.1006,0.147852,-435.234004,-435.224208,-435.223263,-435.269313,34.883,-1682.681071225,-1692.531079998,-1702.606364502,-1561.344048458
gdb_27996,c1c(cn(c1N)C=O)O,2.55212,1.39876,0.9064,5.3257,72.92,-0.1941,-0.0248,0.1693,1195.6746,0.113015,-453.987939,-453.979493,-453.978548,-454.020813,31.358,-1540.886627549,-1548.91811524,-1557.214411729,-1438.130146272
gdb_112873,CC1OC(CO)C(=O)O1,2.16109,1.65199,1.29021,1.7468,64.44,-0.2679,-0.0005,0.2674,1049.6335,0.135073,-496.141454,-496.132735,-496.131791,-496.175348,31.542,-1661.0753088461,-1670.712592068,-1680.1955080761,-1545.692091471
gdb_50033,O=CC1CC11COC=N1,3.54471,1.08933,1.00058,3.0505,72.27,-0.2426,-0.0322,0.2104,1189.7795,0.12433,-437.891946,-437.88414,-437.883196,-437.925044,28.605,-1629.2543274561,-1638.57660116,-1647.466521163,-1520.261034228
gdb_51097,O=COC12CN(C1)CC2,4.27576,1.04899,1.00847,3.023,72.38,-0.2432,0.0014,0.2446,1208.6135,0.149,-439.06828,-439.060587,-439.059643,-439.101649,29.154,-1739.5628795481,-1750.733167257,-1760.80907927,-1617.368679487
gdb_70164,CC12CN1CC(=O)C2=O,2.60525,1.72285,1.19044,3.6029,70.24,-0.2313,-0.0927,0.1386,1026.2747,0.123234,-437.893073,-437.885004,-437.88406,-437.925734,30.151,-1629.9615300991,-1639.118768936,-1648.008688939,-1520.694015438
gdb_101705,CC(CO)CC1CC1O,3.39029,0.71551,0.65757,1.0073,82.61,-0.2528,0.0787,0.3315,1772.4853,0.203676,-425.403678,-425.39286,-425.391916,-425.440151,39.523,-2097.9470746461,-2111.599787959,-2124.640679997,-1944.58136501
gdb_102364,COC(CO)(C=O)C#N,1.85408,1.37595,1.34484,3.5285,65.68,-0.2718,-0.0574,0.2145,1114.99,0.119949,-475.011878,-475.001568,-475.000624,-475.047849,34.682,-1567.8368840811,-1575.5872477401,-1584.4771677431,-1460.390400538
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_106613,OCC12CCC(N1)C2=O,2.59408,1.55626,1.32257,3.185,71.04,-0.2467,-0.0184,0.2283,1031.2437,0.149026,-439.066499,-439.058535,-439.057591,-439.09906,30.682,-1738.4452860191,-1749.445518789,-1759.521430802,-1615.7440586861
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_70611,CC12CC1COC21CC1,2.33999,1.86542,1.32909,1.5054,82.21,-0.2262,0.0851,0.3113,1052.4557,0.182981,-387.07409,-387.065915,-387.064971,-387.106229,33.186,-2028.1461110311,-2041.6808526521,-2053.53575268,-1885.687762833
gdb_71534,CC12OC3C1OC23C#C,2.6381,1.57064,1.41972,0.6267,72.73,-0.2472,0.0021,0.2493,980.2905,0.108963,-420.480057,-420.472225,-420.471281,-420.51217,30.274,-1519.737064213,-1528.155097448,-1536.452021446,-1417.119262425
gdb_126196,CCc1c([nH]nc1O)C,1.95798,1.69643,0.97508,2.2332,78.7,-0.2106,0.0327,0.2434,1235.2267,0.159285,-419.247694,-419.237981,-419.237037,-419.28292,34.939,-1839.8758407791,-1850.667113052,-1861.33602107,-1712.1093607981
gdb_95016,CC1COC2C3CC3C12,2.50401,1.78906,1.37784,1.61,80.02,-0.2354,0.0779,0.3133,1029.8994,0.184769,-387.062777,-387.055026,-387.054082,-387.094827,31.162,-2021.047101714,-2034.847907151,-2046.702807179,-1878.532905215
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_47782,O=C1OCCCC1C#N,2.11385,1.72662,1.18886,5.7489,68.91,-0.2816,-0.0206,0.261,1057.1041,0.125917,-437.938669,-437.930716,-437.929772,-437.971798,28.961,-1658.5734304631,-1667.8034603441,-1676.693380347,-1549.599590014
gdb_100214,CCC(C)(CC#N)C#N,2.60261,1.11536,0.95986,5.9096,79.56,-0.3262,0.0116,0.3379,1305.8528,0.157464,-382.11012,-382.099889,-382.098945,-382.14532,36.476,-1890.2227703761,-1900.6896204961,-1911.358528514,-1762.6959988331
gdb_22666,CCC1=CCC(=NO)C1,4.41164,0.83373,0.74043,0.9464,85.58,-0.2298,0.0126,0.2425,1561.4844,0.169994,-403.134022,-403.124676,-403.123732,-403.168642,34.775,-1917.1498090751,-1929.0605574041,-1940.322461427,-1782.6256846731
gdb_72114,OC12CC3OC1C3C2=O,2.82226,1.86083,1.48678,1.0313,63.7,-0.2348,-0.0265,0.2083,883.8155,0.112965,-457.723514,-457.71668,-457.715736,-457.754569,27.239,-1535.8326700631,-1544.876329771,-1553.173253769,-1432.294940081
gdb_128370,CNc1c(con1)C#C,2.22037,1.58034,0.9299,2.8341,77.34,-0.2223,-0.0192,0.2031,1197.8783,0.111974,-416.768859,-416.760283,-416.759339,-416.802253,31.233,-1540.087808592,-1548.038347622,-1556.33527162,-1437.913655667
gdb_129672,C1CN1c2c(onn2)N,3.14874,1.38514,1.04022,3.9295,70.73,-0.2162,-0.0177,0.1985,1110.8077,0.112511,-450.070869,-450.06291,-450.061966,-450.103816,29.584,-1432.05083908,-1440.387296145,-1448.684220143,-1328.979975794
gdb_94884,OC1CCC23CC12CO3,2.79687,1.62904,1.33134,2.2865,73.75,-0.2273,0.0536,0.2808,1011.6525,0.160415,-422.974594,-422.967032,-422.966088,-423.006191,30.78,-1829.3782427181,-1841.5199143591,-1852.188822377,-1699.694722742
gdb_86511,OC1CC(C1)C#CC=O,4.18553,0.66216,0.62925,2.9846,81.9,-0.2623,-0.0586,0.2038,1746.9205,0.134062,-421.788609,-421.779183,-421.778239,-421.824804,32.702,-1713.0136012671,-1722.208490644,-1731.691406652,-1599.5863294451
gdb_6966,CC1=CCCC1(C)C,2.36633,2.16937,1.53623,0.1974,83.57,-0.2246,0.0357,0.2603,981.5042,0.199802,-313.101263,-313.092332,-313.091388,-313.133878,34.52,-2085.378696885,-2099.3275944461,-2111.776117988,-1939.231223276
gdb_115180,OCC1CCC(=O)C1O,2.24193,1.51738,1.10467,3.1782,70.46,-0.2552,-0.0377,0.2175,1139.0775,0.159708,-460.190834,-460.182245,-460.181301,-460.224106,32.879,-1828.3949361151,-1839.8915285041,-1850.5604365221,-1699.5064700421
gdb_35563,N#CC1OC2CCC=C12,3.44092,1.28974,1.08203,4.352,75.24,-0.2611,-0.0202,0.2408,1112.0373,0.125478,-400.72273,-400.715335,-400.71439,-400.754922,28.036,-1659.745617275,-1669.326424687,-1678.215717181,-1550.439824565
gdb_127853,CN=c1cnn(nc1)C,4.99895,1.0501,0.87752,2.3815,87.83,-0.2098,-0.0427,0.167,1313.1517,0.136122,-414.161872,-414.153054,-414.15211,-414.19639,30.944,-1625.489273456,-1635.064433287,-1644.547349295,-1510.289288709
gdb_14570,C#CCCC#CC#N,20.13846,0.61083,0.59721,4.6917,79.41,-0.2806,-0.0446,0.236,1704.0783,0.093899,-324.283198,-324.274784,-324.27384,-324.316745,28.872,-1424.8018551121,-1431.0775726211,-1438.189132118,-1339.1004409461
gdb_122481,OCCCC1OC1C#C,3.63072,0.66718,0.60091,2.7084,78.92,-0.2606,0.02,0.2807,1825.4881,0.156144,-422.962212,-422.952075,-422.951131,-422.998483,35.886,-1821.6084262801,-1832.1342622461,-1842.803170264,-1694.85788337
gdb_49083,O=CC12NCC3C1OC23,2.89437,1.7793,1.2644,3.0035,69.01,-0.2288,-0.0336,0.1952,963.6619,0.125007,-437.814909,-437.808005,-437.807061,-437.846236,27.308,-1580.912916623,-1590.801203445,-1599.691123448,-1470.808304956
gdb_61951,OC(CCC#C)CC#C,6.39573,0.58903,0.55926,1.31,84.51,-0.2551,0.0436,0.2987,1921.398,0.154948,-385.821836,-385.811178,-385.810234,-385.858145,38.371,-1870.1970756591,-1880.3966069451,-1891.065514963,-1743.726401763
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_132683,c1c(cnc(c1F)O)F,3.12856,1.33737,0.93688,0.5624,60.77,-0.2358,-0.036,0.1998,1085.6301,0.077214,-521.93105,-521.924231,-521.923287,-521.962411,26.158,-1324.3395467391,-1330.726333341,-1337.244269324,-1240.916617752
gdb_31019,CCc1cc([nH]c1C)N,2.44532,1.20692,0.86319,1.5619,88.46,-0.1719,0.056,0.228,1407.0898,0.182631,-383.317788,-383.307499,-383.306555,-383.353548,37.36,-2020.193689474,-2032.4012495601,-2044.256149588,-1879.6473611991
gdb_23344,COC1C2NC1C2=NO,4.11483,0.95567,0.89053,1.3003,74.7,-0.2315,0.014,0.2456,1328.7764,0.134833,-454.995215,-454.986619,-454.985675,-455.028847,31.536,-1545.109763119,-1554.8242299481,-1564.3071459561,-1429.457971892
gdb_74300,CC1=CC(C)(OC1)C=O,3.02259,1.11958,1.04061,3.4901,79.79,-0.2292,-0.0304,0.1988,1257.6424,0.156199,-423.050867,-423.041283,-423.040339,-423.085543,34.514,-1877.2402366751,-1888.1130851181,-1898.7819931361,-1749.48881691
gdb_5603,CCc1cncn1C,3.27473,1.82901,1.29082,3.9891,74.12,-0.211,0.0346,0.2456,980.1498,0.155304,-344.029734,-344.021548,-344.020603,-344.062641,29.449,-1743.62788285,-1754.488808622,-1764.564720635,-1623.789351575
gdb_11051,CC12CCC(C1)C=C2,3.32258,2.21806,1.90268,0.2056,78.23,-0.2318,0.0246,0.2564,825.3443,0.179876,-311.888542,-311.881751,-311.880807,-311.918779,28.654,-1952.23697481,-1965.7516361431,-1977.014167675,-1817.968246571
gdb_52531,CC#CC(=O)N1CC1C,3.43962,0.87712,0.7699,3.7284,85.09,-0.2466,-0.0286,0.2181,1543.3056,0.145011,-401.926967,-401.916813,-401.915869,-401.964578,34.621,-1787.563552994,-1797.190168563,-1807.266080576,-1668.2872697831
gdb_35605,N#CC1CC=C2COC12,2.51534,1.7416,1.29394,4.6926,74.16,-0.2581,-0.0171,0.241,992.0258,0.125747,-400.722889,-400.71554,-400.714596,-400.754939,27.842,-1659.845391206,-1669.455064032,-1678.344984035,-1550.450492218
gdb_58742,CC(O)C12CC(C)(C1)O2,3.42707,1.14098,1.05214,2.3039,79.34,-0.2392,0.0807,0.3199,1254.3235,0.180219,-424.174291,-424.164892,-424.163948,-424.208056,36.274,-1954.3472875771,-1967.113330673,-1978.968230701,-1812.653245341
gdb_25822,c1cc([nH]c1C(=O)N)N,4.02166,1.07372,0.85656,5.588,78.45,-0.193,-0.0091,0.1839,1283.8268,0.126663,-434.136447,-434.128032,-434.127087,-434.169394,32.007,-1621.805795626,-1630.74528884,-1639.634581334,-1512.357558373
gdb_74878,CC1=CC2NC2C2OC12,2.81921,1.7005,1.22077,2.952,77.84,-0.2361,0.0016,0.2377,1043.029,0.149126,-401.913956,-401.906517,-401.905573,-401.945629,29.624,-1779.399033395,-1790.7293358991,-1800.805247912,-1656.396601742
gdb_104956,CCC1(CC1)C(=O)C#N,2.03874,1.57744,1.0491,4.1489,77.86,-0.2891,-0.0834,0.2057,1179.5677,0.145864,-401.965492,-401.956068,-401.955123,-402.000183,34.007,-1811.7383372191,-1821.8230343581,-1831.898318862,-1690.6297277281
gdb_45574,O=C1OC2COCC2O1,3.42389,1.506,1.30439,5.3197,60.54,-0.2811,0.0406,0.3217,963.191,0.115182,-494.956205,-494.949589,-494.948645,-494.987746,25.023,-1545.1725140191,-1554.3523431801,-1562.6492671781,-1441.6837297391
gdb_110032,CN1CCC(=O)C1CO,1.93382,1.71161,1.13489,4.0532,75.74,-0.2377,-0.0218,0.2158,1153.9099,0.170766,-440.300949,-440.291898,-440.290953,-440.334877,33.792,-1885.222151155,-1897.31738713,-1908.578663644,-1750.007766853
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_6352,CC(=O)NC(=N)OC,5.36731,1.13563,0.94844,4.0249,64.07,-0.2543,-0.0054,0.2489,1203.4022,0.129249,-417.107888,-417.098738,-417.097794,-417.143069,30.88,-1519.661135624,-1528.1387822141,-1537.0293297261,-1414.108474243
gdb_4205,ON=C1C2C3CC1C23,5.10742,1.68956,1.50421,1.5749,68.37,-0.2253,0.0282,0.2535,842.9468,0.119582,-362.562224,-362.555809,-362.554865,-362.592612,25.493,-1462.874708669,-1472.1812946481,-1480.478846155,-1361.564008128
gdb_85499,CC1CC(=O)CN1C=O,2.37956,1.34924,0.97053,3.9646,73.75,-0.2508,-0.0347,0.2161,1218.8305,0.14712,-439.143827,-439.135095,-439.134151,-439.177919,31.83,-1786.9693019711,-1797.487607829,-1807.563519842,-1665.228790917
gdb_42351,C#CCC(=O)C#CC#N,7.85208,0.58933,0.55001,3.2368,82.85,-0.2851,-0.1109,0.1742,1824.5258,0.074241,-398.304051,-398.294939,-398.293995,-398.339242,30.791,-1397.7060164921,-1402.655179975,-1409.173115958,-1317.0240468171
gdb_102633,C(C(CO)OC(=O)N)O,2.50444,1.0636,0.96321,2.5178,64.64,-0.2577,0.047,0.3047,1301.7563,0.146877,-513.39403,-513.384173,-513.383229,-513.429503,35.433,-1670.6222307721,-1680.433333987,-1690.509246,-1549.236262303
gdb_109168,CCC1=CCC(O)C1O,2.74588,1.21544,0.95441,0.6905,80.87,-0.2393,0.0191,0.2584,1304.5037,0.182453,-424.242255,-424.232635,-424.231691,-424.277205,35.777,-1996.9953092531,-2009.6226728601,-2021.4775728881,-1856.0448651821
gdb_120281,OCCC1C2NC2C1O,3.2462,0.98801,0.88215,3.4136,74.31,-0.2394,0.0692,0.3086,1362.7376,0.171294,-440.228085,-440.219078,-440.218134,-440.262239,33.972,-1839.4993353791,-1851.6221817501,-1862.884085773,-1704.4267681111
gdb_101656,CCC(C)CC(C)C=O,2.51063,0.82036,0.72264,2.5834,89.9,-0.2459,-0.019,0.2268,1739.1307,0.225628,-389.516947,-389.50525,-389.504306,-389.554807,41.561,-2305.3576244161,-2320.2364903151,-2334.463374363,-2139.7473316631
gdb_39730,C1OC11C2C3CC1CC23,3.1878,1.65472,1.62799,1.8406,77.32,-0.2501,0.0949,0.345,929.2323,0.162605,-385.879977,-385.873514,-385.87257,-385.910474,27.7,-1906.681076428,-1919.5130079691,-1930.181915987,-1776.5633202241
gdb_28317,c1c(c(c2n1CC2)N)N,3.15119,1.46191,1.02695,1.3328,82.53,-0.1709,0.0471,0.218,1148.1957,0.150254,-398.114992,-398.106519,-398.105575,-398.147966,32.234,-1744.67582288,-1755.356653569,-1765.432565582,-1622.12959027
gdb_65319,CC1(CC1C#N)C1CN1,3.74454,1.01167,0.92258,3.903,80.97,-0.2571,0.0242,0.2813,1301.5044,0.159266,-382.047828,-382.03882,-382.037876,-382.081725,33.582,-1851.133979748,-1862.368273375,-1873.037181393,-1722.7895639781
gdb_105303,OCC1(CN1C=O)C=O,2.81896,1.19579,0.98667,2.5784,67.85,-0.2618,-0.0575,0.2043,1187.8919,0.121939,-475.014904,-475.005832,-475.004888,-475.049219,31.913,-1569.7357263151,-1578.2629461161,-1587.1528661191,-1461.250087868
gdb_55937,NC(=O)NC1CC2NC12,4.1905,0.94617,0.86452,3.5217,73.61,-0.2318,0.0621,0.2939,1350.4409,0.149383,-435.259332,-435.250863,-435.249918,-435.293438,32.06,-1698.574619177,-1709.257332393,-1719.332616897,-1576.482703083
gdb_126591,CCCCc1n[nH]nn1,5.50293,0.6695,0.64809,1.9908,77.56,-0.2834,-0.0233,0.2601,1767.8407,0.160607,-415.388905,-415.379876,-415.378932,-415.424614,31.642,-1767.6119043391,-1778.8317652591,-1789.5006732771,-1639.7883210391
gdb_119551,COCC12CN1CC2=O,3.34756,1.06354,0.88201,1.6017,74.43,-0.2454,-0.0215,0.2238,1335.3394,0.146057,-439.041132,-439.032221,-439.031276,-439.075717,31.892,-1722.527265216,-1732.933246963,-1743.008531467,-1601.096116099
gdb_24411,c1coc2c1N=COC2,3.8273,1.64582,1.15925,1.4377,68.91,-0.2076,-0.0147,0.193,966.7307,0.103952,-436.714866,-436.708349,-436.707405,-436.746405,24.653,-1518.47765365,-1526.8316809671,-1534.53560896,-1421.877035663
gdb_31844,COc1ccc(cc1)N,4.88292,0.98879,0.82735,1.6376,85.64,-0.182,0.0064,0.1884,1371.0822,0.149235,-402.006396,-401.997993,-401.997048,-402.039287,32.325,-1837.4059653551,-1848.131349183,-1858.206633687,-1715.167839664
gdb_110449,CCC1C2C3C1C(C)N23,2.98806,1.26882,1.06587,1.6995,85.08,-0.2316,0.0861,0.3177,1246.6721,0.194561,-367.15269,-367.144064,-367.143119,-367.185775,33.737,-2065.1973799361,-2079.3376677421,-2091.784936266,-1916.5950911191
gdb_9021,CC(C#C)C#CC#N,4.5676,0.93015,0.79896,4.9254,77.78,-0.2834,-0.0447,0.2387,1340.6409,0.093524,-324.278258,-324.2698,-324.268856,-324.311601,29.535,-1421.701960652,-1427.950067765,-1435.061627262,-1335.8725346501
gdb_118516,CCC(CCO)CC#C,1.94146,0.87863,0.64494,1.0815,88.48,-0.2582,0.0538,0.312,1775.1563,0.202562,-388.257958,-388.246466,-388.245522,-388.295611,40.904,-2143.182315929,-2156.4127156851,-2169.453607723,-1990.8130905851
gdb_40219,C1CC12CCOC23CC3,2.14948,1.93952,1.28505,1.345,81.71,-0.2288,0.0881,0.3169,1070.985,0.183199,-387.065949,-387.057622,-387.056678,-387.100474,32.665,-2023.037560262,-2036.4769205151,-2048.331820543,-1882.0764485381
gdb_28874,Cc1c(c(ncn1)N)N,2.43044,1.82324,1.05205,3.6301,79.79,-0.2081,-0.0075,0.2006,1102.5732,0.138847,-414.261011,-414.25273,-414.251786,-414.293442,31.917,-1687.699888207,-1697.612020371,-1707.094936379,-1571.1902921771
gdb_16214,O=C1COCC11CN1,3.1738,2.27023,1.50762,0.8797,62.0,-0.2489,-0.0378,0.2111,822.3618,0.119944,-399.788222,-399.781365,-399.780421,-399.819385,25.524,-1468.0146348881,-1477.04323438,-1485.340785887,-1366.93423015
gdb_57882,CC(O)C(=O)C1(C)CC1,2.68298,1.18607,1.00237,3.2263,79.55,-0.255,-0.0249,0.2302,1287.3878,0.180263,-424.24065,-424.230676,-424.229732,-424.275583,37.391,-1995.9881573081,-2008.393382729,-2020.248282757,-1855.027045584
gdb_106328,COC12CC(O)C1C2C,2.79586,1.23908,1.04775,1.5176,79.27,-0.234,0.0717,0.3057,1240.6983,0.180702,-424.181572,-424.171864,-424.17092,-424.215889,36.228,-1958.9161806061,-1971.4883234211,-1983.3432234491,-1817.568523338
gdb_17163,O=CC12CN3C1CC23,4.3901,1.87025,1.55287,2.0999,66.15,-0.2307,-0.0382,0.1925,816.3067,0.118884,-362.564271,-362.557813,-362.556869,-362.595092,24.516,-1464.1592195921,-1473.438822684,-1481.736374191,-1363.1202304481
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_81390,CC1C2CC1C(C2)C#C,3.93483,1.11398,1.05913,0.9025,88.57,-0.252,0.0544,0.3063,1235.1732,0.183559,-349.91608,-349.907774,-349.90683,-349.948521,33.513,-2065.6692667041,-2079.1224321551,-2090.977332183,-1923.6564498961
gdb_51143,N=COC12CC1CC2=O,3.13222,1.24881,0.98506,3.611,72.81,-0.2475,-0.0264,0.2211,1185.0353,0.122943,-437.863542,-437.855216,-437.854272,-437.897671,30.073,-1611.43056182,-1620.426530844,-1629.316450847,-1503.0842303711
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_20216,C1CC2C3C4C1C4C23,3.33048,2.89538,2.03782,0.051,72.85,-0.2019,0.087,0.289,732.0472,0.157445,-310.616514,-310.610575,-310.609631,-310.646723,24.801,-1781.879576472,-1794.151769985,-1804.228309507,-1660.9642397531
gdb_92990,OC1CC=CC1CC#C,3.28876,1.0762,0.88598,1.3782,82.61,-0.2471,0.0141,0.2613,1321.5351,0.158582,-385.86503,-385.856169,-385.855225,-385.898746,33.971,-1897.301699405,-1908.628864364,-1919.297772382,-1769.203894672
gdb_14513,CCC1(C)C2CC1C2,3.25899,1.81821,1.47871,0.1384,81.89,-0.279,0.0886,0.3676,977.6416,0.201002,-313.018372,-313.010236,-313.009291,-313.050526,32.309,-2033.363848366,-2047.8116155821,-2060.259511615,-1886.927093108
gdb_24774,N=C1C=C2CCN2C=N1,4.19059,1.3795,1.05172,6.7157,82.67,-0.1987,-0.0192,0.1795,1093.4135,0.127728,-396.944802,-396.937668,-396.936724,-396.976859,27.08,-1638.222686084,-1647.966645836,-1656.856565839,-1528.471989493
gdb_26670,Cc1c(c(c(o1)N)N)N,2.24844,1.6157,0.95381,0.3812,77.88,-0.1746,0.0427,0.2172,1217.7232,0.148196,-435.288733,-435.278963,-435.278018,-435.322795,36.044,-1717.024011286,-1726.890335293,-1736.965619797,-1594.904484796
gdb_19573,C1OC11C2CCC1O2,4.00838,1.99685,1.85915,2.932,63.46,-0.2535,0.0811,0.3345,775.4962,0.131773,-383.68498,-383.678793,-383.677849,-383.715054,24.872,-1551.8335220541,-1562.171732829,-1571.062280341,-1443.6923860481
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_61924,CC(OCC#C)C1CN1,2.63706,0.9746,0.78199,2.5558,81.62,-0.2376,0.0249,0.2625,1495.5287,0.168559,-403.071552,-403.061477,-403.060533,-403.107565,36.193,-1877.9493218451,-1889.4026161131,-1900.664520136,-1744.2993174801
gdb_103661,CC1(CO)CC(C1)C#C,2.58246,1.17841,0.9627,0.9946,84.76,-0.2508,0.0508,0.3016,1304.6401,0.180218,-387.04566,-387.03568,-387.034736,-387.080294,37.705,-2010.306030161,-2022.708118037,-2034.563018065,-1869.413316918
gdb_25567,c1coc(n1)CCC=O,6.76301,0.70327,0.65263,3.3482,71.85,-0.2461,-0.0254,0.2207,1618.0809,0.123885,-437.928267,-437.919857,-437.918913,-437.96343,28.937,-1652.0460818451,-1660.989340113,-1669.879260116,-1544.3485947021
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_27877,Cc1cc(cc(c1)N)C,1.7829,1.75536,0.89512,1.3199,92.82,-0.1941,0.0129,0.207,1328.4403,0.171329,-366.096911,-366.08738,-366.086436,-366.13237,35.356,-2030.538175339,-2042.333462012,-2053.595366035,-1896.79655466
gdb_90167,OC1CC23CCCC12O3,2.89279,1.57764,1.35948,1.9,74.45,-0.2385,0.0689,0.3074,1018.9561,0.160152,-422.990392,-422.982687,-422.981743,-423.022211,30.963,-1839.2916299001,-1851.3435677541,-1862.012475772,-1709.7474169221
gdb_29621,c1c(c(c[nH]1)OC=O)O,3.27557,1.14476,0.8764,4.3772,65.87,-0.2086,-0.0024,0.2062,1227.8299,0.100615,-473.862907,-473.854667,-473.853723,-473.896351,29.832,-1474.6988607561,-1481.9710625571,-1489.67499055,-1379.037623742
gdb_87883,OC1CC11CC2OCC12,3.16556,1.24254,1.22568,1.3153,75.14,-0.2434,0.0698,0.3132,1112.1308,0.159091,-422.964231,-422.956206,-422.955262,-422.996971,31.257,-1822.8753669511,-1834.7265019251,-1845.395409943,-1693.909089762
gdb_85595,CN1CC(=O)OCC1=N,2.90962,1.41845,0.99981,2.3721,71.19,-0.2319,-0.0001,0.2318,1150.1574,0.136927,-455.182181,-455.17365,-455.172706,-455.215851,30.712,-1662.4326108131,-1672.187865727,-1681.670781735,-1546.804664928
gdb_18254,OCC1C=CC2CC12,4.28031,1.56786,1.30059,1.4043,72.35,-0.2246,0.0235,0.2481,963.6647,0.155136,-347.792019,-347.784653,-347.783709,-347.823559,28.578,-1755.334690754,-1766.7108014151,-1776.787340937,-1634.998544842
gdb_64626,OC1(C=CC2NC12)C#N,3.00668,1.43983,1.35094,5.1293,69.89,-0.2626,-0.0297,0.2329,984.6369,0.113629,-416.787672,-416.780274,-416.77933,-416.819396,28.901,-1551.893135409,-1560.5828800411,-1568.879804039,-1448.6710424541
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_38979,C1C2NC22CCCOC12,2.90642,1.70429,1.24564,0.7433,78.71,-0.2436,0.0882,0.3319,1039.4897,0.174112,-403.117017,-403.109837,-403.108893,-403.148339,29.618,-1906.47901853,-1919.7489513531,-1931.010855376,-1769.8853694461
gdb_18961,CCN1C2C3NC2C13,6.29054,1.39031,1.38068,1.3918,72.16,-0.2142,0.0688,0.2831,966.7197,0.154414,-343.858819,-343.851859,-343.850915,-343.890003,27.256,-1636.377182115,-1648.007433921,-1658.083973443,-1515.457452833
gdb_70894,CC12CC3(O)C(O1)C3O2,3.57547,1.51916,1.4487,1.8049,65.84,-0.2279,0.0659,0.2938,952.399,0.135842,-458.948965,-458.941687,-458.940742,-458.980109,29.84,-1676.9625817081,-1687.504732908,-1696.9870214071,-1560.1097382551
gdb_13030,N=C1OCC1CC#C,4.0584,1.43046,1.11414,2.6107,67.59,-0.2608,0.0216,0.2824,1025.5106,0.118013,-362.622791,-362.614981,-362.614036,-362.65553,28.212,-1500.881046272,-1509.312257196,-1517.609181194,-1401.04561939
gdb_39296,C1C2COC3OCC2C13,2.6242,2.10436,1.80918,2.5243,72.71,-0.2516,0.0791,0.3306,864.9111,0.16396,-423.026168,-423.01996,-423.019016,-423.056444,26.549,-1861.741391884,-1874.732710711,-1885.401618729,-1731.228932519
gdb_25684,CC#CC1=COC(=N)O1,6.21371,0.77787,0.69433,4.3175,80.6,-0.2154,-0.026,0.1894,1561.6329,0.099811,-436.682372,-436.673919,-436.672975,-436.717509,29.503,-1498.0873762041,-1505.2265460971,-1512.9304740901,-1403.7445355991
gdb_41706,C1CC23N=COC2C3O1,4.03606,1.53415,1.28624,1.081,67.29,-0.2225,0.0086,0.2311,958.3987,0.126739,-437.873233,-437.866676,-437.865732,-437.904101,26.024,-1617.5117515391,-1627.617783984,-1636.507703987,-1507.119113241
gdb_76631,CC1C(O)C1C1(C)CC1,2.30647,1.36978,1.13604,1.3203,85.28,-0.2434,0.0631,0.3065,1231.3528,0.204176,-388.257838,-388.247663,-388.246719,-388.292898,38.578,-2143.107014849,-2157.163843958,-2170.204735996,-1989.110658668
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_7589,CC(C)C1(C)CN1C,2.59939,1.62878,1.42248,1.1492,82.03,-0.2176,0.0797,0.2973,1072.2236,0.20974,-330.307037,-330.297102,-330.296158,-330.340889,37.337,-2065.556942593,-2079.7637463531,-2092.8052659,-1913.1921098121
gdb_97723,OCC#CC12CC1CO2,5.05696,0.69647,0.66677,1.6799,81.72,-0.2297,0.0116,0.2413,1688.8533,0.134587,-421.741113,-421.732233,-421.731289,-421.776027,32.0,-1683.2094338031,-1692.7469430941,-1702.229859102,-1568.9783229521
gdb_28198,Cc1cc2c([nH]1)CCC2,4.43599,1.15835,0.94309,1.7588,88.7,-0.1798,0.05,0.2297,1282.1255,0.173875,-366.069187,-366.060938,-366.059994,-366.101925,31.776,-2013.1411158231,-2025.7408690341,-2037.002773057,-1877.6920431551
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_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_22017,Cc1c(=NO)ccon1,2.56252,1.56845,0.97879,1.7889,75.86,-0.2152,-0.0414,0.1739,1130.1561,0.111915,-453.887952,-453.879923,-453.878979,-453.920479,30.177,-1478.143885166,-1486.43704411,-1494.733968108,-1375.169658266
gdb_45174,N=C1OC2CN3C2CC13,2.96294,1.94755,1.6608,2.8205,72.65,-0.2333,0.012,0.2454,867.0795,0.139606,-417.966574,-417.960362,-417.959417,-417.996924,26.115,-1663.813130613,-1675.024206407,-1684.506494906,-1546.35787852
gdb_11624,CC(O)CCC1CO1,5.13412,0.85203,0.81524,1.1848,71.94,-0.2623,0.0736,0.3359,1457.694,0.17505,-386.120834,-386.111458,-386.110513,-386.155681,33.607,-1824.6505899121,-1836.541885462,-1847.803789485,-1692.762630819
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_119099,C1C(CO1)(CCO)CO,2.43922,1.01808,0.8341,4.0251,74.63,-0.2365,0.0665,0.303,1434.2714,0.180928,-461.321437,-461.311194,-461.31025,-461.35723,36.477,-1910.0068741281,-1922.242672119,-1934.097572147,-1769.329396472
gdb_53315,CC#CC1CC2(C)OC12,5.20758,0.78762,0.75489,1.5792,86.08,-0.233,0.0536,0.2866,1590.1575,0.156703,-385.836839,-385.827176,-385.826232,-385.873208,34.457,-1879.6115931861,-1890.4354959271,-1901.104403945,-1753.1785698301
gdb_119878,CCOC1=NCCN1C,3.07677,1.09466,0.83227,1.5154,82.05,-0.2024,0.064,0.2664,1439.0382,0.18302,-420.428531,-420.418801,-420.417857,-420.463739,34.579,-1953.0100658981,-1965.567776006,-1977.422676034,-1811.861328983
gdb_37096,C1NC11C2NC2C11CN1,2.15952,2.0487,1.31882,0.3157,76.22,-0.2301,0.0468,0.2769,1002.4772,0.148801,-398.010382,-398.002845,-398.001901,-398.042236,30.13,-1679.03210639,-1690.300285503,-1700.376197516,-1555.7830637
gdb_83026,CC1=NCC2C(O)C2O1,2.87851,1.47212,1.29037,2.0363,72.31,-0.2449,0.0318,0.2766,1056.0264,0.147665,-439.081515,-439.072995,-439.072051,-439.11487,31.677,-1747.8679611631,-1758.519298929,-1768.595210942,-1625.664975976
gdb_31344,CCC1=CC(=N)N=CN1,3.42744,1.13717,0.90988,6.3721,84.82,-0.2043,-0.0132,0.1911,1297.8348,0.150023,-398.177549,-398.169101,-398.168157,-398.211061,31.537,-1783.930903393,-1794.6274218071,-1804.70333382,-1661.722270625
gdb_26429,CC(C=O)C1=NC=CO1,3.23175,1.16964,0.9586,2.1647,71.99,-0.2435,-0.0369,0.2066,1214.9906,0.123638,-437.928381,-437.919873,-437.918928,-437.963511,29.66,-1652.117617871,-1660.999380257,-1669.888672751,-1544.399422931
gdb_70832,CC12CC3(C)C1CCC23,2.37054,1.81927,1.35876,0.0821,89.58,-0.2673,0.0839,0.3512,1083.9763,0.206655,-351.143536,-351.135016,-351.134072,-351.175893,34.386,-2208.057333894,-2223.1533179071,-2236.194209945,-2052.620844558
gdb_28942,C#CCn1cccc1N,3.01523,1.29176,1.0355,1.6564,80.8,-0.179,0.0324,0.2113,1168.3868,0.136336,-380.859046,-380.850317,-380.849373,-380.892805,32.931,-1733.014195624,-1742.6464587741,-1752.129374782,-1617.954145384
gdb_39194,C1CC2C=CC3OC1C23,2.5269,2.26372,1.55421,1.8567,77.64,-0.2361,0.008,0.2441,905.4797,0.163491,-385.898715,-385.892322,-385.891378,-385.929313,27.008,-1918.43934007,-1931.3151972411,-1941.984105259,-1788.3849622751
gdb_45726,O=C1CC=CC(N1)C#C,2.8084,1.31761,0.99035,3.3766,77.45,-0.2444,0.0006,0.245,1175.3615,0.124646,-400.754893,-400.746656,-400.745712,-400.788525,30.778,-1679.928189242,-1688.9806340761,-1697.870554079,-1571.526009492
gdb_49951,O=CC1OC1(C#C)C#C,2.35543,1.27566,0.97943,2.2837,73.58,-0.264,-0.0577,0.2064,1185.8945,0.083861,-419.327817,-419.318897,-419.317952,-419.361725,31.99,-1424.547713967,-1430.505911922,-1437.616216401,-1336.427252606
gdb_114120,CCC1CC2(CC)OC12,3.97842,0.87664,0.81837,1.6932,86.28,-0.2422,0.0862,0.3284,1552.7155,0.204263,-388.269934,-388.260057,-388.259113,-388.304924,36.875,-2150.697363713,-2164.9411905041,-2177.982082542,-1996.6570819021
gdb_42601,O=C1C2C3C4OC2C1C34,4.04565,1.70473,1.61595,2.1548,66.15,-0.2412,-0.0097,0.2316,832.6523,0.11561,-420.614814,-420.609229,-420.608285,-420.64469,23.724,-1604.2982945261,-1614.126340484,-1622.423264482,-1500.276755105
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_18429,O=CC1C2NC(=O)C12,3.35417,2.07149,1.73804,4.5462,58.57,-0.2495,-0.0486,0.2009,765.7881,0.09533,-398.591446,-398.584707,-398.583763,-398.622752,24.498,-1344.8785438181,-1352.204083884,-1359.315643381,-1257.2588346391
gdb_76031,OC1C(C#C)C1(O)C#C,2.91539,1.20307,1.08442,1.9038,76.7,-0.2351,0.0116,0.2467,1145.7357,0.108212,-420.528613,-420.519358,-420.518414,-420.56215,34.902,-1550.2063912171,-1557.731479145,-1566.028403143,-1448.4821622451
gdb_43086,O=C1C2OC3CC1NC23,2.67662,2.06522,1.75721,4.0934,66.66,-0.228,-0.0257,0.2024,834.5041,0.127869,-437.879415,-437.873385,-437.872441,-437.909671,25.18,-1621.3910121771,-1631.827741865,-1640.717661868,-1510.614338371
gdb_129703,NC1=C(O)C(=N)NN=C1,2.36586,1.922,1.06167,1.7653,75.66,-0.1904,-0.0267,0.1637,1050.2122,0.115497,-450.149082,-450.141392,-450.140447,-450.180852,30.247,-1481.130200497,-1489.635457483,-1497.931753972,-1377.320759118
gdb_6078,C(C(=O)N)OC(=O)N,4.45166,1.27022,1.2474,1.7334,54.48,-0.2517,0.0235,0.2752,998.0363,0.106783,-453.069829,-453.061319,-453.060375,-453.103979,29.919,-1359.4455377441,-1366.547057097,-1374.251612599,-1266.360852684
gdb_62623,CC1(O)C2C3CC1(C)N23,2.30577,1.84005,1.58817,1.5246,77.41,-0.2417,0.077,0.3187,982.5031,0.170093,-403.101252,-403.092771,-403.091827,-403.133477,33.939,-1896.5863391451,-1909.0398827591,-1920.301786782,-1760.5593306881
gdb_126744,CCn1cnc(=O)cn1,4.64596,1.05903,0.92634,6.3983,75.9,-0.2375,-0.0554,0.1821,1250.1158,0.125647,-434.095005,-434.086993,-434.086049,-434.128505,28.972,-1595.800567648,-1604.992946989,-1613.882866992,-1486.699342872
gdb_123716,C1C=CCc2c1[nH]nn2,3.59666,1.60026,1.12263,4.4324,74.97,-0.2372,0.0035,0.2407,1023.6125,0.12845,-396.951506,-396.944854,-396.94391,-396.982616,26.265,-1642.4295064201,-1652.4759255101,-1661.365845513,-1532.0845588061
gdb_58696,CC(C)C1(CCC1)C#N,1.92257,1.46334,1.20804,4.0201,85.69,-0.2994,0.0339,0.3332,1214.6267,0.193565,-367.230705,-367.220827,-367.219882,-367.26524,36.921,-2114.1524945711,-2127.5071411091,-2139.954409633,-1966.4600938041
gdb_13824,CC(=O)C1=CCOC1,4.49485,1.45126,1.12,1.2322,68.9,-0.244,-0.0559,0.188,1028.5757,0.12943,-383.762243,-383.754268,-383.753324,-383.795311,27.939,-1600.3167499211,-1609.532974604,-1618.423522116,-1494.054375861
gdb_7857,CC1NC1CC(N)=O,4.58137,1.13258,1.05307,4.1365,69.03,-0.2326,0.0377,0.2703,1160.7571,0.154232,-381.137593,-381.12893,-381.127986,-381.171354,31.663,-1674.634523318,-1685.1954997881,-1695.27203931,-1555.0758610571
gdb_27061,CC1=C(OC=N)N=CN1,3.32633,1.15151,0.85999,4.8743,76.47,-0.2058,0.0179,0.2237,1291.0325,0.125124,-434.107178,-434.098484,-434.09754,-434.14262,30.441,-1603.439234705,-1612.203652908,-1621.093572911,-1495.556632407
gdb_104685,CCC1(CC)C2COC12,2.29596,1.36323,1.0431,1.6272,85.14,-0.2283,0.0777,0.306,1279.8512,0.205002,-388.250936,-388.24133,-388.240386,-388.285427,36.463,-2138.7759477311,-2153.1898294611,-2166.230721499,-1984.4225389291
gdb_38357,C1C2CN1CCOC=N2,2.31259,2.12732,1.39388,1.4369,75.75,-0.204,0.0037,0.2077,964.821,0.162196,-419.164839,-419.157513,-419.156569,-419.196367,29.239,-1787.883582584,-1800.1727188401,-1810.841626858,-1657.796574321
gdb_97755,CCC#CC1CC(=O)C1,6.72696,0.56231,0.55313,2.9633,87.24,-0.238,-0.0213,0.2168,2025.9281,0.157021,-385.879227,-385.869469,-385.868525,-385.915659,34.605,-1906.2104446781,-1916.9747340641,-1927.643642082,-1779.8169543891
gdb_129302,N=C1ON=CN1CC=O,3.42236,1.11195,0.89634,1.3567,65.13,-0.2372,-0.0501,0.1871,1215.4762,0.100036,-469.993845,-469.985733,-469.984789,-470.028387,28.162,-1395.988524359,-1403.340419803,-1411.044347796,-1300.656102061
gdb_69533,CC12CC1C1(C)CC2O1,2.97546,1.52869,1.40162,1.4813,81.49,-0.2369,0.0986,0.3355,1055.8334,0.182702,-387.053701,-387.045618,-387.044674,-387.08555,33.236,-2015.3518300301,-2028.9443024791,-2040.799202507,-1872.7115042221
gdb_57397,CC(C)(C)C1=NCCO1,2.91285,1.21727,1.07399,1.2978,83.36,-0.2397,0.0323,0.272,1265.3362,0.193489,-404.383702,-404.373804,-404.372859,-404.418664,36.495,-2073.4836362811,-2086.8251051301,-2099.272373654,-1925.803158185
gdb_97411,CN=COC1CC2OC12,5.96186,0.73086,0.70204,4.3174,77.63,-0.2467,0.0236,0.2702,1631.7067,0.145627,-439.029533,-439.020695,-439.019751,-439.064561,31.53,-1715.2487883251,-1725.700578229,-1735.776490242,-1594.095625695
gdb_112325,OCC1NC(=O)C2OC12,2.86568,1.3615,1.02988,4.3686,65.02,-0.243,0.0079,0.2509,1126.2006,0.124927,-475.030898,-475.022898,-475.021954,-475.063739,29.771,-1579.772105261,-1588.97201471,-1597.861934713,-1470.361518548
gdb_119331,COCC12C3C4C3C1C24,5.27597,1.01363,0.98071,1.07,79.37,-0.2178,0.0776,0.2955,1273.9201,0.158096,-385.760172,-385.752047,-385.751102,-385.793471,30.73,-1831.5023606831,-1843.291372266,-1853.959652775,-1703.142884697
gdb_95599,CC1COCC(=O)C1=O,2.23124,1.71276,1.01722,3.6122,69.04,-0.2398,-0.0861,0.1537,1136.8078,0.13485,-458.98815,-458.979557,-458.978612,-459.022012,31.213,-1701.5515218731,-1711.2684987381,-1720.7507872371,-1586.4042478821
gdb_68087,CC12OC(C)(C=C1)C2=O,2.51964,1.70419,1.42146,2.0538,74.01,-0.2482,-0.0088,0.2394,1000.8873,0.133361,-421.816866,-421.808323,-421.807379,-421.849662,32.205,-1730.7451230801,-1740.494102904,-1749.977018912,-1615.1849481671
gdb_66135,CC1(OCC2CC12)C=O,2.51272,1.46482,1.41219,1.8041,74.75,-0.2395,-0.0278,0.2116,1049.274,0.15833,-423.032003,-423.02351,-423.022566,-423.065232,32.216,-1865.402906899,-1876.960367661,-1887.629275679,-1736.743481611
gdb_39534,C1C=CC23N=COC2C13,4.18008,1.56459,1.30504,1.5899,73.06,-0.2257,0.0096,0.2353,950.1877,0.126971,-400.751106,-400.74483,-400.743886,-400.781463,25.94,-1677.551812659,-1687.834802642,-1696.724722645,-1567.094540934
gdb_80620,CC1C2CC(O2)C11CN1,2.38727,1.83013,1.37104,2.8764,77.6,-0.2313,0.0699,0.3012,1020.547,0.172659,-403.096938,-403.089293,-403.088349,-403.128683,31.042,-1893.8792653191,-1906.8574064571,-1918.11931048,-1757.5510525421
gdb_132468,c1cc(oc(=O)c1F)O,3.2052,1.40058,0.97467,3.7809,62.87,-0.2225,-0.0536,0.1689,1067.0471,0.076576,-517.783946,-517.776812,-517.775868,-517.815634,26.956,-1340.8612312001,-1347.050352467,-1353.56828845,-1257.6083571521
gdb_72665,CC12CCC1(CO2)C#C,2.34865,1.48184,1.41907,1.1981,81.75,-0.244,0.0302,0.2742,1066.9901,0.157389,-385.834048,-385.82522,-385.824275,-385.867336,33.893,-1877.8602155671,-1889.2080883231,-1899.876368832,-1749.4938369821
gdb_69604,OC12CC1C1(CO1)CC2,3.29971,1.28678,1.17301,1.9693,74.97,-0.2521,0.0766,0.3287,1111.6776,0.15948,-423.002166,-422.994252,-422.993308,-423.034214,31.903,-1846.6799208661,-1858.6007093391,-1869.269617357,-1717.2794074491
gdb_56896,CN1CC(C1)C(O)C#N,3.3799,0.92992,0.77712,3.1173,77.11,-0.2261,0.0074,0.2335,1462.5055,0.158413,-419.18427,-419.174773,-419.173828,-419.219119,34.179,-1800.0767099631,-1811.0035241801,-1821.671804689,-1672.073659089
gdb_29340,Cc1c[nH]c(c1C#C)N,1.95863,1.88681,0.96905,2.5868,86.04,-0.1791,0.0284,0.2075,1184.7298,0.135677,-380.885084,-380.875748,-380.874803,-380.918737,34.903,-1749.353274966,-1758.604640153,-1768.086928652,-1634.2267087721
gdb_108400,OCC12COC1C2C#C,2.33252,1.38758,1.0808,1.3817,74.89,-0.2367,0.0394,0.2761,1155.886,0.134065,-421.734448,-421.72569,-421.724746,-421.768125,32.603,-1679.027086318,-1688.641151707,-1698.124067715,-1564.019746834
gdb_124597,CC(C)N1C=NOC1=N,2.67803,1.33058,1.10418,3.7668,74.36,-0.2205,0.0029,0.2234,1168.0133,0.147416,-435.267164,-435.258305,-435.25736,-435.301946,32.442,-1703.489269665,-1713.927254371,-1724.002538875,-1581.821549655
gdb_94305,OC1CCC11CC(=N)O1,3.2399,1.23425,1.0604,3.9723,73.99,-0.2552,0.0343,0.2894,1168.5324,0.147207,-439.075815,-439.067459,-439.066514,-439.10889,31.898,-1744.2911598631,-1755.045409105,-1765.120693609,-1621.9124721561
gdb_64232,CC1(O)COC1CC#C,3.19614,0.98169,0.91088,2.9712,77.91,-0.2453,0.0522,0.2975,1355.2097,0.155742,-422.971646,-422.961817,-422.960873,-423.006478,36.29,-1827.5283461861,-1838.247454924,-1848.916362942,-1699.8748178251
gdb_112988,CCC1OC(C=O)C1=O,2.08747,1.40035,1.03779,1.5626,71.25,-0.2581,-0.0558,0.2023,1208.9959,0.13257,-458.967729,-458.95847,-458.957526,-459.002807,32.166,-1688.7371605841,-1698.036216455,-1707.519132463,-1574.352937537
gdb_127571,Cc1c(cnn1C)C#C,3.34,1.28608,0.93949,2.8,85.94,-0.2167,0.007,0.2237,1220.2806,0.135275,-380.874579,-380.865381,-380.864436,-380.908871,32.957,-1742.761292921,-1752.09925435,-1761.581542849,-1628.035704978
gdb_40009,C1NC11CC2OC1C=C2,3.33806,1.59757,1.49761,2.1355,74.83,-0.2347,0.0055,0.2403,944.6876,0.150497,-401.912131,-401.905469,-401.904525,-401.942932,27.943,-1778.25382947,-1790.071706467,-1800.14761848,-1654.704209969
gdb_31237,CCc1c(nc[nH]1)NC,2.31239,1.32941,0.90422,2.9713,84.11,-0.1709,0.0374,0.2083,1343.41,0.17215,-399.367592,-399.357937,-399.356993,-399.402967,34.792,-1902.841976366,-1914.558196905,-1925.820100928,-1768.431431093
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_103383,CC1(CO)C2CN2C1=O,2.62522,1.49985,1.26771,3.6883,71.34,-0.2505,-0.0209,0.2296,1056.883,0.146739,-439.061082,-439.05237,-439.051426,-439.094165,32.726,-1735.0460697661,-1745.576925804,-1755.652837817,-1612.672402131
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_82453,CC1N2CC3(C)C2C13C,2.30843,1.72701,1.33368,1.8846,85.9,-0.2127,0.0813,0.2941,1100.2533,0.193393,-367.151494,-367.142416,-367.141472,-367.184492,35.448,-2064.446879172,-2078.3035329101,-2090.751428943,-1915.789997072
gdb_121739,CCCNC(=O)COC,6.11072,0.54516,0.52435,4.2066,82.39,-0.2425,0.0307,0.2732,2197.1151,0.19163,-441.505356,-441.493896,-441.492952,-441.544828,38.582,-2013.1467634041,-2025.507435686,-2037.955331719,-1868.040327226
gdb_78914,OC1C2C3C2C2CC3C12,3.31417,1.77586,1.58428,1.6282,76.38,-0.2437,0.0791,0.3228,906.7713,0.163228,-385.873288,-385.866961,-385.866017,-385.903601,27.55,-1902.4836687271,-1915.4009414921,-1926.06984951,-1772.2504508671
gdb_132891,OC1=CC(F)=COC1=N,3.22669,1.36887,0.96113,1.274,67.21,-0.2103,-0.0471,0.1633,1090.1884,0.089333,-497.878177,-497.871142,-497.870198,-497.909664,27.384,-1387.7210932841,-1394.8608906861,-1401.9718226741,-1297.6045257941
gdb_39294,C1C2COC3CCC2C13,2.53117,2.02804,1.7639,1.3684,80.0,-0.2405,0.0767,0.3172,915.4993,0.187507,-387.096348,-387.089808,-387.088864,-387.126854,28.37,-2042.113206353,-2056.673925189,-2068.528825217,-1898.630135958
gdb_75064,CC1=CNC(=O)C11CO1,2.42999,1.85962,1.14021,4.0444,72.18,-0.2167,-0.0268,0.19,1042.6449,0.123773,-437.909282,-437.90102,-437.900076,-437.942029,30.662,-1640.1328234801,-1649.1689530801,-1658.058873083,-1530.919274593
gdb_18026,OCC1OC2COC12,4.26926,1.59726,1.45621,2.4728,59.95,-0.2533,0.0478,0.3011,889.1554,0.130907,-420.819608,-420.812517,-420.811573,-420.851275,26.403,-1499.6379509431,-1509.408266073,-1518.298813585,-1392.240413102
gdb_121880,CCCOC(C)C(C)=O,3.37399,0.72689,0.62326,2.8675,83.67,-0.2401,-0.011,0.229,1856.8271,0.201404,-425.449883,-425.438275,-425.437331,-425.48829,40.216,-2126.9411279911,-2140.098109194,-2153.139001232,-1974.789020761
gdb_87988,CC1CC11COC1(C)C,2.55832,1.23726,1.19795,1.7455,85.56,-0.2365,0.0813,0.3178,1239.9689,0.203238,-388.273793,-388.263759,-388.262815,-388.308222,38.139,-2153.1189209441,-2167.2642288221,-2180.30512086,-1998.7266065841
gdb_48421,O=CC1(CN=CN1)C#C,2.3001,1.63776,1.23011,1.9189,72.73,-0.2395,-0.0455,0.1939,1031.0869,0.11171,-416.78415,-416.775886,-416.774941,-416.817257,30.342,-1549.6830487111,-1557.829370549,-1566.125667038,-1447.328800703
gdb_92754,CC1CC=C(C1)C(C)=O,3.55397,0.97657,0.79254,3.0742,86.83,-0.2376,-0.0437,0.1939,1479.1507,0.18156,-387.137564,-387.128063,-387.127119,-387.172334,35.127,-2067.9766172971,-2080.6792819841,-2092.534182012,-1927.1692452781
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_45680,O=C1NC=C2CC=CC12,3.31536,1.59489,1.13649,3.2808,76.15,-0.2098,-0.0025,0.2073,1026.8778,0.126777,-400.792754,-400.785802,-400.784858,-400.824093,27.565,-1703.686307491,-1713.54510139,-1722.435021393,-1593.845249604
gdb_101368,CCC(O)C1CC2NC12,3.35125,0.98593,0.87964,2.4899,82.21,-0.2251,0.0706,0.2957,1421.236,0.193944,-404.301652,-404.292213,-404.291269,-404.33604,35.836,-2021.9965228311,-2035.626018311,-2048.073914344,-1873.9558545691
gdb_4083,C1COCCC1=NO,4.12204,1.50681,1.19727,0.4903,68.06,-0.2378,0.008,0.2457,991.7163,0.14357,-400.967871,-400.960513,-400.959569,-400.99946,28.235,-1580.403379315,-1590.894702286,-1600.378245803,-1466.219331639
gdb_87688,CC1CC2(CC2O)C1=O,2.64253,1.23976,1.033,2.69,78.02,-0.2312,-0.0176,0.2136,1233.3586,0.157142,-423.020878,-423.011515,-423.010571,-423.055407,34.373,-1858.4218692741,-1869.4333972061,-1880.1023052241,-1730.5782056861
gdb_66550,OC12C3C1N1C3C2C1=O,3.19984,1.82194,1.50205,2.7367,63.47,-0.2341,-0.0162,0.218,858.3481,0.101242,-436.595391,-436.589007,-436.588063,-436.626022,25.847,-1443.5060158751,-1451.9435018891,-1459.647429882,-1346.335619716
gdb_6282,CC(CN(C)C)C#N,3.757,1.0481,1.00503,4.1838,76.69,-0.2283,0.0383,0.2665,1269.9584,0.175768,-345.190422,-345.180685,-345.179741,-345.22519,34.49,-1844.118429128,-1855.783193929,-1867.045725461,-1712.07673033
gdb_110925,CCC1C2C(CN12)OC,4.00561,0.88334,0.85088,2.2683,82.93,-0.2212,0.0806,0.3018,1494.2916,0.193234,-404.288436,-404.278886,-404.277941,-404.323129,35.337,-2013.7033638871,-2027.2632058681,-2039.710474392,-1865.8540858701
gdb_121096,COCC1COC(C)=N1,4.74091,0.83938,0.77327,0.7335,77.38,-0.2354,0.0272,0.2625,1529.5962,0.170341,-440.298138,-440.28844,-440.287496,-440.333885,33.818,-1883.4582233561,-1895.147461008,-1906.409365031,-1749.3852779251
gdb_56292,CC(=O)NCCCC#C,4.83164,0.5413,0.53817,3.3607,83.56,-0.2444,0.0321,0.2765,2089.8309,0.168069,-403.156254,-403.145204,-403.14426,-403.195368,37.859,-1931.100589163,-1941.942062156,-1953.203966179,-1799.396490207
gdb_63198,CC1(C=CC(=O)C1=O)C,2.58417,1.51837,1.20573,5.0158,75.68,-0.2299,-0.0921,0.1377,1076.6455,0.134417,-421.873669,-421.864924,-421.86398,-421.907041,32.383,-1766.3895168071,-1776.0117398131,-1785.4946558211,-1651.1907870781
gdb_43683,O=C1CC(CC=C1)C#N,2.33593,1.50544,1.21482,5.2756,74.93,-0.2538,-0.0654,0.1884,1065.4778,0.12568,-400.800265,-400.792482,-400.791538,-400.832943,29.093,-1708.3995275901,-1717.7368615101,-1726.626781513,-1599.3987042541
gdb_108710,CNC1=CC(=O)C(=O)C1,3.45967,1.09644,0.84134,8.4166,78.91,-0.2134,-0.0603,0.1531,1310.5533,0.123956,-437.937985,-437.929223,-437.928279,-437.971924,31.342,-1658.1442143071,-1666.866589407,-1675.75650941,-1549.678656148
gdb_12103,CC1(CC1)CC2CC2,3.92267,1.21348,1.13569,0.1859,81.82,-0.2611,0.0862,0.3473,1183.8962,0.200039,-313.048745,-313.039984,-313.03904,-313.082227,33.654,-2052.423179223,-2066.4787533141,-2078.927276856,-1906.819755917
gdb_41103,C1C2CC34COC23C1N4,2.95858,1.94872,1.82039,2.3216,74.21,-0.2153,0.0504,0.2657,856.8332,0.150181,-401.832687,-401.826342,-401.825398,-401.862879,27.215,-1728.4020044741,-1740.4188018241,-1750.494713837,-1604.4702319921
gdb_98369,CN(CC=O)C(=O)OC,3.85249,0.84319,0.73573,3.4293,71.27,-0.2443,-0.0314,0.2129,1523.9959,0.144401,-476.262741,-476.252121,-476.251177,-476.300117,34.839,-1724.9130544341,-1734.245995791,-1744.321907804,-1604.9772592641
gdb_95771,CC1=CCC(O)COC1,2.56163,1.34707,1.07425,2.283,80.91,-0.2366,0.0138,0.2504,1218.5312,0.183142,-424.229318,-424.220305,-424.21936,-424.263408,34.501,-1988.87722532,-2001.8854868901,-2013.739759409,-1847.3871235091
gdb_99326,OCC(=O)OCC1CO1,5.92848,0.64921,0.60813,3.2666,66.57,-0.2716,0.0008,0.2724,1770.1989,0.133412,-496.097784,-496.088237,-496.087293,-496.134263,32.475,-1633.6719908161,-1642.789696586,-1652.272612594,-1519.910884206
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_73279,CC12COCOC1CO2,2.50774,1.73567,1.37157,2.3676,70.48,-0.2494,0.0748,0.3242,1010.5479,0.15993,-460.143229,-460.135278,-460.134333,-460.175707,30.613,-1798.5223701701,-1810.419313301,-1821.08759381,-1669.1356619511
gdb_115363,CCC1COC(C)C=C1,3.66192,0.95246,0.85129,1.1865,88.57,-0.2407,0.0213,0.262,1483.0414,0.205932,-388.306258,-388.296718,-388.295774,-388.340628,36.279,-2173.4910006291,-2187.9462979531,-2200.987189991,-2019.061663238
gdb_87891,CC1CC11CN=C(C)O1,3.72274,1.08774,0.99188,1.4828,80.89,-0.227,0.0321,0.2592,1296.886,0.170254,-403.166929,-403.157903,-403.156959,-403.200794,33.75,-1937.799247738,-1949.910798947,-1961.17270297,-1802.801354041
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_124825,CC(O)CC1=NNC=C1,4.27723,0.92015,0.79026,1.1141,77.84,-0.2362,0.0297,0.2659,1445.342,0.160209,-419.233,-419.224039,-419.223095,-419.267422,33.329,-1830.655223533,-1841.9183825741,-1852.587290592,-1702.3842263161
gdb_124792,CC(O)C1=NNC(C)=C1,4.06503,0.98954,0.83562,4.4414,78.96,-0.2382,0.0176,0.2557,1403.3893,0.159136,-419.24086,-419.231221,-419.230277,-419.276307,34.592,-1835.587444273,-1846.425152212,-1857.09406023,-1707.959643781
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_17,C1CO1,25.77385,22.12109,14.18066,1.7675,24.04,-0.2682,0.1042,0.3724,129.891,0.057289,-153.742562,-153.73941,-153.738466,-153.766642,9.176,-617.059092623,-621.302308481,-624.859029493,-577.790206912
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_43188,O=C1C2OCC22CCN12,2.3692,2.13771,1.3009,4.5243,68.82,-0.2399,-0.0224,0.2175,953.8293,0.125275,-437.835039,-437.828001,-437.827057,-437.866594,27.048,-1593.5446727931,-1603.348873409,-1612.2387934121,-1483.583133178
gdb_5882,CC(C)(C#CCO)O,4.06219,0.88228,0.85538,2.1313,73.33,-0.256,0.0333,0.2893,1421.7084,0.149982,-384.904806,-384.894656,-384.893712,-384.940548,35.762,-1689.4336955741,-1699.06219367,-1709.138733192,-1571.478318808
gdb_35818,N#CC1COC2CNC12,3.13728,1.43411,1.13885,4.0386,72.0,-0.2434,0.0332,0.2766,1063.2318,0.138725,-417.999604,-417.992147,-417.991203,-418.031789,28.431,-1684.539752883,-1694.969579972,-1704.45249598,-1568.235979805
gdb_129818,c1c(n[nH]c1N)C2CC2,4.36997,0.99694,0.86891,3.0718,80.18,-0.2011,0.0413,0.2423,1343.5512,0.149901,-398.136097,-398.127656,-398.126712,-398.169448,32.014,-1757.919400325,-1768.620311302,-1778.696223315,-1635.609738608
gdb_60175,CC(O)CC1NC1(C)C,3.45785,0.88623,0.85544,3.3209,86.73,-0.2377,0.0654,0.3032,1528.8427,0.216363,-405.541216,-405.530832,-405.529888,-405.576168,39.707,-2171.9824689931,-2186.796073956,-2200.429961999,-2010.924754035
gdb_97889,COC(=N)CC#CCO,5.71107,0.55133,0.52232,2.0348,78.97,-0.2574,0.0254,0.2827,2083.0023,0.145067,-439.051583,-439.040906,-439.039962,-439.089512,35.851,-1729.085361775,-1738.383162628,-1748.459074641,-1609.7526027541
gdb_53353,CC#CC1OC=NC1C,3.15917,1.03671,0.85651,2.1853,81.19,-0.2454,0.0212,0.2665,1385.1689,0.146732,-401.941586,-401.932083,-401.931139,-401.978653,32.869,-1796.737107065,-1806.772230993,-1816.848143006,-1677.119458958
gdb_5071,Cc1c(coc1N)O,3.29007,1.99952,1.26073,1.6526,64.08,-0.1921,0.0325,0.2246,917.9984,0.118121,-399.822512,-399.814089,-399.813145,-399.855448,30.057,-1489.531918498,-1497.577838896,-1505.875390403,-1389.5640872171
gdb_60886,OC(C=O)C1(CN1)C=O,2.52,1.37574,1.13576,3.5988,67.0,-0.262,-0.0415,0.2205,1102.3369,0.121463,-475.002464,-474.993509,-474.992565,-475.036606,31.989,-1561.9295143551,-1570.530152709,-1579.420072712,-1453.3353168511
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_111419,COC1C2CN2C1CO,2.21565,1.44196,1.0132,2.2606,74.77,-0.2403,0.0601,0.3004,1224.1678,0.170306,-440.213309,-440.204059,-440.203115,-440.247682,33.875,-1830.227262395,-1842.197624079,-1853.459528102,-1695.292119598
gdb_44813,O=C1NC2CC12N1CC1,2.76058,1.58471,1.2336,2.2776,73.51,-0.225,0.0046,0.2296,1037.1344,0.1365,-417.960688,-417.95295,-417.952006,-417.993277,29.646,-1660.119612639,-1670.373109699,-1679.856025707,-1544.069353197
gdb_17283,OC1CC1CC1CO1,5.50515,1.00298,0.93147,2.1394,68.64,-0.2569,0.0786,0.3355,1251.2655,0.15279,-384.893663,-384.885375,-384.884431,-384.927117,30.317,-1682.4413627871,-1693.2382826411,-1703.314822163,-1563.050245429
gdb_88857,OC1CC1C1OCC=C1,3.61881,1.16663,0.95723,2.6955,77.74,-0.2396,0.0127,0.2524,1239.8927,0.159655,-423.005654,-422.997376,-422.996432,-423.03913,31.537,-1848.868672258,-1860.5610474551,-1871.229955473,-1720.3642416931
gdb_89939,CC1OC2(COC12)C#N,3.23457,1.37305,1.13028,3.2317,69.89,-0.2725,-0.0122,0.2603,1080.763,0.123658,-437.853417,-437.845452,-437.844507,-437.886003,29.566,-1605.0770331951,-1614.299532968,-1623.188825462,-1495.762455359
gdb_86910,OC1CC(C1)OC1CC1,4.25072,0.82492,0.77206,2.1222,79.46,-0.2381,0.076,0.314,1537.3725,0.181382,-424.183104,-424.173983,-424.173039,-424.217719,34.687,-1959.8775243941,-1972.818014992,-1984.67291502,-1818.7168648081
gdb_120425,CCCC1CC(=O)C=C1,4.77595,0.74035,0.68466,3.7846,86.44,-0.2345,-0.0429,0.1916,1689.9432,0.182489,-387.137146,-387.127841,-387.126897,-387.172284,34.198,-2067.714318535,-2080.5399749861,-2092.394875014,-1927.1378698281
gdb_127873,CN=c1cnocc1N,2.56834,1.56906,0.98086,1.9577,81.83,-0.2033,-0.0513,0.152,1153.1344,0.124617,-434.036033,-434.027732,-434.026788,-434.068948,31.068,-1558.7951069,-1567.80613614,-1576.696056143,-1449.326789359
gdb_118713,OCCC1(O)C2CC1C2,3.43363,1.02826,0.91714,0.4279,78.95,-0.2549,0.0735,0.3284,1339.9749,0.182313,-424.162461,-424.153491,-424.152547,-424.196291,34.718,-1946.9238561071,-1959.959100564,-1971.814000592,-1805.270601956
gdb_93814,CN1CCN(C(=O)C1)C,2.93741,1.29779,0.94095,3.6707,81.32,-0.2217,0.0337,0.2553,1284.1889,0.183832,-420.438995,-420.429821,-420.428877,-420.472795,34.032,-1959.576320074,-1972.482925186,-1984.337825214,-1817.544050487
gdb_124676,CC(C=O)N1C=CC=N1,3.74247,1.04217,1.01641,1.3742,75.29,-0.2473,-0.0391,0.2082,1225.6282,0.136011,-418.035912,-418.027399,-418.026454,-418.070422,30.305,-1707.323349655,-1717.09052724,-1726.572815739,-1592.4785350021
gdb_88574,CC1NC1C1=NCCO1,3.58509,1.08335,0.98027,2.0532,78.21,-0.2369,0.0187,0.2556,1282.841,0.160591,-419.199557,-419.190912,-419.189967,-419.233954,31.301,-1809.669440046,-1821.1308919311,-1831.79917244,-1681.382755104
gdb_64345,CC1(C)OCCC(=N)O1,2.47556,1.51292,1.21378,2.3008,76.58,-0.2559,0.0206,0.2765,1120.7748,0.170345,-440.314856,-440.30591,-440.304966,-440.348284,34.41,-1893.9489188181,-1906.110043238,-1917.371947261,-1758.420780016
gdb_37947,C1OC2C3OC2C3C=C1,3.24391,1.75531,1.34282,2.0621,72.75,-0.2413,-0.0052,0.2362,945.5839,0.137829,-421.743854,-421.73727,-421.736326,-421.774655,26.939,-1684.9294359721,-1695.907705927,-1705.390621935,-1568.117380604
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_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_53333,CC#CC1CC2CC1C2,4.29396,0.89221,0.87094,0.1678,91.65,-0.236,0.0613,0.2973,1458.5305,0.184113,-349.92712,-349.918474,-349.91753,-349.962085,32.65,-2072.596966064,-2085.8367784551,-2097.691678483,-1932.1679819721
gdb_104636,COC1(CC(C)C1)C#C,2.50341,1.19922,0.96535,1.0426,85.32,-0.252,0.0372,0.2892,1334.2139,0.179567,-387.0404,-387.030386,-387.029442,-387.075087,37.48,-2007.005332821,-2019.3860853911,-2031.240985419,-1866.145877555
gdb_97468,CN=COCCOC=N,2.56142,0.81588,0.65292,3.1097,78.81,-0.2546,0.0185,0.2731,1726.9086,0.156808,-456.328435,-456.318029,-456.317085,-456.366345,34.92,-1753.8656921851,-1764.221473212,-1774.89038123,-1627.527422688
gdb_56683,CC1(COC1)C(O)C#C,2.50089,1.24549,1.12829,2.6428,76.28,-0.2469,0.0235,0.2704,1182.9335,0.156434,-422.962605,-422.952838,-422.951894,-422.997161,35.884,-1821.8550373171,-1832.613051613,-1843.281959631,-1694.028316472
gdb_100416,CC#CCN=C(N)OC,3.48447,0.75361,0.7057,1.9235,82.69,-0.2294,0.0495,0.279,1691.5065,0.157328,-419.190209,-419.179389,-419.178445,-419.227383,37.178,-1803.803485914,-1813.9001057241,-1824.569013742,-1677.259393465
gdb_18454,CCC1C2CC(=O)N12,3.19053,1.87629,1.46929,3.7877,67.9,-0.2439,-0.0096,0.2343,909.5239,0.141863,-363.848004,-363.84036,-363.839415,-363.880282,28.459,-1641.8616107751,-1652.1740936811,-1661.657009689,-1528.3659404721
gdb_131641,C#Cc1c(nno1)CO,2.1988,1.5505,0.95075,2.838,70.9,-0.2666,-0.0706,0.1961,1149.6919,0.087653,-452.680487,-452.672351,-452.671407,-452.714068,28.983,-1348.3003503951,-1354.749260388,-1361.8601923761,-1259.3584797531
gdb_45428,N=C1OC2COC1OC2,2.63542,1.79782,1.76751,3.8513,65.22,-0.2657,0.0168,0.2825,874.758,0.127375,-475.030701,-475.024036,-475.023091,-475.061786,26.294,-1579.6484859881,-1589.6861199521,-1598.5754124461,-1469.135993471
gdb_60735,CN(C=N)C(=O)N1CC1,3.63512,1.10637,0.90089,2.4348,77.73,-0.2459,-0.0058,0.2401,1288.4287,0.147764,-435.275139,-435.265852,-435.264908,-435.309925,32.714,-1708.49365394,-1718.663064794,-1728.738976807,-1586.828443966
gdb_90360,CC12OC(=N)C1CC2O,2.40484,1.55023,1.31668,3.6687,73.57,-0.2553,0.03,0.2853,1057.9189,0.146748,-439.070355,-439.061811,-439.060867,-439.103451,32.474,-1740.8649607231,-1751.501238273,-1761.577150286,-1618.499450705
gdb_99159,OCC(=O)NC1CC1O,4.14365,0.78213,0.69348,5.3675,70.92,-0.2421,0.0241,0.2662,1590.9753,0.1461,-476.224853,-476.215226,-476.214282,-476.260578,34.554,-1701.137993442,-1711.094051236,-1721.169963249,-1580.1661809131
gdb_56619,CC(C#C)N(C=N)C=O,1.99401,1.35928,0.99601,1.7391,78.39,-0.2574,-0.0249,0.2324,1241.1402,0.133974,-417.999345,-417.989694,-417.988749,-418.034292,34.429,-1684.377228052,-1693.430300395,-1702.912588894,-1569.806634832
gdb_31278,COc1cc[nH]c1OC,2.04093,1.7003,0.96451,1.1552,76.36,-0.1705,0.0546,0.2252,1218.4915,0.146941,-439.087076,-439.077641,-439.076697,-439.122065,33.612,-1751.3575387121,-1761.434705743,-1771.510617756,-1630.1799032311
gdb_131411,OC1=NOC(=N)C(O)=N1,3.15524,1.52229,1.02686,1.5766,62.38,-0.2434,-0.0756,0.1678,1037.7342,0.078083,-505.932412,-505.925266,-505.924322,-505.964346,26.872,-1221.105531113,-1227.2858672541,-1233.8038032371,-1137.251503443
gdb_63413,CC1(CN(C=C1)C=O)C,3.79598,0.99253,0.95328,3.9372,85.17,-0.2119,-0.003,0.2089,1328.001,0.170484,-403.193166,-403.184,-403.183056,-403.227334,34.34,-1954.2632013711,-1966.2869013201,-1977.548805343,-1819.455442901
gdb_9941,NC1C(N)C1(O)C#N,3.35986,1.55938,1.44078,5.1045,63.38,-0.2397,0.0176,0.2573,916.2736,0.119396,-395.957319,-395.949151,-395.948207,-395.989467,30.398,-1413.249414422,-1421.454722106,-1429.752273613,-1312.426915883
gdb_35428,C#CC1OC2CC(C2)O1,3.42764,1.43487,1.39005,1.6381,72.97,-0.2556,0.0351,0.2907,989.9546,0.136247,-421.757504,-421.750177,-421.749233,-421.789047,29.481,-1693.4949338221,-1704.00696459,-1713.489880598,-1577.148490132
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_33933,C#CC12CC1CC1CN21,3.15107,1.45975,1.2645,2.0941,82.07,-0.2347,0.0453,0.28,1049.9781,0.148153,-364.736239,-364.728708,-364.727764,-364.767833,30.839,-1804.5558692051,-1815.8290683901,-1825.904980403,-1681.7598880131
gdb_61185,CC(CC#N)C(C)C#C,2.4594,1.02254,0.76355,4.0566,85.57,-0.2758,0.0309,0.3068,1488.1278,0.168221,-366.005795,-365.995329,-365.994385,-366.041476,37.98,-1973.362065295,-1984.5706310531,-1995.832535076,-1839.759751614
gdb_30625,COC(=O)c1cc[nH]c1,4.56369,1.03872,0.85065,4.0163,74.32,-0.2219,-0.0057,0.2162,1306.7719,0.125616,-437.959231,-437.95093,-437.949986,-437.992736,29.887,-1671.4762705211,-1680.48792727,-1689.377847273,-1562.738373456
gdb_67830,OC12C=CC3OCC1C23,3.14296,1.78654,1.46501,1.6954,70.69,-0.2299,0.0022,0.2321,911.0169,0.137737,-421.808326,-421.801542,-421.800598,-421.83901,28.25,-1725.3861962201,-1736.2389643751,-1745.721880383,-1608.500722299
gdb_62679,CC1(C)C2C3NC3C12O,2.44007,1.70848,1.28705,1.0852,79.13,-0.2036,0.0688,0.2723,1063.8676,0.168764,-403.049378,-403.040373,-403.039429,-403.082199,35.497,-1864.034937279,-1876.159666177,-1887.4215702,-1728.3819241861
gdb_95326,CC1CCC2CCC2=C1,2.99491,1.30499,1.05736,0.259,92.95,-0.2257,0.029,0.2547,1248.5909,0.208187,-351.16587,-351.157551,-351.156607,-351.198411,33.731,-2222.0721199,-2237.2942332221,-2250.33512526,-2066.7510922201
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_90941,OC1CC2C3OC1C23O,3.06747,1.46645,1.42197,2.1318,66.29,-0.234,0.0564,0.2904,975.9594,0.136775,-458.915279,-458.907987,-458.907042,-458.946749,29.61,-1655.8243135341,-1666.3576796081,-1675.839968107,-1539.176038015
gdb_94458,CC1CCC11CCCO1,2.59227,1.39538,1.18742,1.3318,85.34,-0.2318,0.0803,0.3121,1189.4415,0.206898,-388.29896,-388.290134,-388.289189,-388.332523,34.43,-2168.9114399471,-2183.8147786971,-2196.855043226,-2013.9757027931
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_55299,CC(=O)C1OCC11CO1,2.60709,1.46103,1.06139,2.2955,68.54,-0.2441,-0.0242,0.2199,1134.306,0.132899,-458.932302,-458.923422,-458.922477,-458.967023,31.604,-1666.5063992411,-1676.0432810231,-1685.5255695221,-1551.898155481
gdb_8973,C(C#N)OC(=O)C#N,5.63518,1.0399,0.88274,2.5353,54.67,-0.342,-0.0941,0.2479,1151.7647,0.059158,-413.485887,-413.478233,-413.477289,-413.519385,24.726,-1130.3777698571,-1134.462853447,-1139.795424929,-1063.881896145
gdb_17938,CC12C3OC1C=CC23,3.41823,2.36321,2.11796,1.7388,68.27,-0.2225,0.0024,0.2249,738.5237,0.131234,-346.561722,-346.555395,-346.55445,-346.591732,25.694,-1611.163870495,-1621.414857519,-1630.304777522,-1503.238597585
gdb_52860,CC#CC1(CC#N)CO1,1.8515,1.27568,0.83796,4.7615,78.23,-0.2616,0.013,0.2746,1387.0884,0.121497,-400.714543,-400.704824,-400.703879,-400.751201,33.089,-1654.6082010921,-1662.730677588,-1671.619970082,-1548.1048635761
gdb_87950,CC1=CC2(CC2O)CC1,2.96921,1.13832,0.95365,1.7118,87.36,-0.209,0.027,0.2359,1324.1783,0.182096,-387.094621,-387.085487,-387.084543,-387.128396,35.055,-2041.0294983101,-2053.9624588001,-2065.817358828,-1899.5977548361
gdb_36885,C1CC1OC1C2CC1O2,5.00521,0.91298,0.87132,1.759,76.49,-0.2379,0.0785,0.3165,1376.1365,0.158524,-422.922899,-422.914969,-422.914025,-422.956424,30.468,-1796.939164963,-1808.849913292,-1819.51882131,-1668.4654823391
gdb_109048,OCC1=CC2OC2C1O,2.91265,1.31731,1.02368,1.1724,68.67,-0.2485,-0.0115,0.2371,1152.5718,0.135789,-458.934533,-458.926316,-458.925371,-458.967491,31.136,-1667.9063718201,-1677.8592920691,-1687.341580568,-1552.1918296931
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_100577,OCC(O)C(=O)CC#C,2.53339,1.04362,0.78659,2.6216,71.29,-0.2631,-0.0317,0.2315,1412.8839,0.13194,-458.933605,-458.923543,-458.922599,-458.969315,35.89,-1667.3240434681,-1676.119209612,-1685.60212562,-1553.336406109
gdb_107128,CCC12NC1C1(C)CC21,2.66477,1.30877,1.14146,1.7802,86.26,-0.1985,0.0837,0.2823,1226.5561,0.193301,-367.139832,-367.130734,-367.12979,-367.173354,35.668,-2057.128869214,-2070.9729727721,-2083.420868805,-1908.80080183
gdb_29384,C#CCc1nc(co1)N,4.93824,0.91912,0.85549,1.3563,73.7,-0.2032,0.0073,0.2105,1335.7665,0.112411,-416.802999,-416.794518,-416.793574,-416.836929,31.185,-1561.510965852,-1569.521118237,-1577.818042235,-1459.673157751
gdb_667,OC1C2CCC12,6.04615,3.50039,3.42472,1.3959,52.57,-0.2452,0.0769,0.3221,485.374,0.120797,-270.394458,-270.388966,-270.388022,-270.422979,21.07,-1313.900307015,-1322.896903548,-1330.602714068,-1223.294910014
gdb_16130,O=CC12CC1N=CO2,4.30981,1.92974,1.5676,2.5445,59.59,-0.2569,-0.0352,0.2217,784.3273,0.09579,-398.598749,-398.592422,-398.591478,-398.629312,23.596,-1349.4612420451,-1357.0453158191,-1364.156875316,-1261.3752936791
gdb_64598,CC1(C=O)N=CN2CC12,2.69866,1.49639,1.43457,2.6371,72.54,-0.2497,-0.0348,0.2149,999.8903,0.135593,-417.996918,-417.988873,-417.987929,-418.029557,30.216,-1682.854263709,-1692.915115506,-1702.398031514,-1566.8353797171
gdb_48462,C1C(C(=O)N1)(C=O)C=O,1.89517,1.67312,1.30216,4.4818,65.29,-0.2619,-0.0524,0.2094,1025.5602,0.098568,-473.851486,-473.842763,-473.841819,-473.885742,29.794,-1467.5320804671,-1474.501195421,-1482.205123414,-1372.380380761
gdb_85572,CC1NC(=O)CCC1=O,2.73871,1.38304,0.96822,1.3824,72.68,-0.2462,-0.0312,0.215,1190.6824,0.14816,-439.156186,-439.147619,-439.146674,-439.190003,31.97,-1794.724685702,-1805.346530545,-1815.421815049,-1672.811609673
gdb_116100,COC1CCOC(=O)O1,2.6337,1.42097,1.0029,5.0301,65.62,-0.2771,0.0396,0.3167,1171.0762,0.136015,-496.140872,-496.132419,-496.131474,-496.175112,30.167,-1660.7100986081,-1670.5142992241,-1679.9965877231,-1545.5439993471
gdb_66754,CC12C3C4C3C1C4C2=O,2.76832,2.04128,1.48803,3.0356,74.55,-0.2208,-0.0059,0.2149,907.044,0.136367,-384.635468,-384.628476,-384.627532,-384.666644,28.179,-1753.5920982611,-1764.3149720531,-1773.797888061,-1637.2713824401
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_102322,CCC(OC(C)C)C=O,1.79652,1.10881,0.82536,2.1462,83.52,-0.241,-0.0284,0.2126,1545.8962,0.201148,-425.44184,-425.430363,-425.429418,-425.479662,40.252,-2121.8940731041,-2135.133257986,-2148.173522515,-1969.374873109
gdb_35874,N#CC1OCCC11CN1,2.18281,1.74366,1.19714,2.5407,71.65,-0.2642,0.0105,0.2747,1056.7134,0.137449,-417.989493,-417.981489,-417.980545,-418.02314,29.658,-1678.195009384,-1688.28158905,-1697.764505058,-1562.808654464
gdb_39834,C1C2C3OC3C3(CO3)C12,2.93891,1.76982,1.39889,3.2445,70.82,-0.2537,0.0543,0.308,946.3304,0.136932,-421.771,-421.764228,-421.763284,-421.802011,27.71,-1701.9637952861,-1712.824093549,-1722.307009557,-1585.283516808
gdb_81368,OC1C2NC1C(O)C=C2,2.56693,1.66067,1.30986,3.3036,72.07,-0.2279,-0.0047,0.2232,1009.8214,0.149608,-439.051128,-439.043446,-439.042502,-439.082903,30.836,-1728.7998451801,-1739.977035488,-1750.052947501,-1605.605395773
gdb_33691,N#CC12C3C4CN1C2C34,3.97923,1.49251,1.39306,5.2294,72.99,-0.2528,0.0047,0.2575,930.9241,0.115051,-379.625329,-379.619094,-379.61815,-379.655896,25.378,-1586.6972945851,-1596.1174596931,-1604.414383691,-1483.005197389
gdb_105182,CC(=O)C1(CO)CC1O,2.14894,1.49927,1.04188,3.9766,73.16,-0.2396,-0.02,0.2196,1186.9841,0.156695,-460.163344,-460.153744,-460.1528,-460.197495,35.916,-1811.1447137051,-1822.0068944951,-1832.6758025131,-1682.8078280431
gdb_7166,CCOC(C)CC#C,2.41838,1.37513,0.93713,1.3842,77.51,-0.2487,0.0579,0.3066,1288.3534,0.17328,-348.9722,-348.962052,-348.961107,-349.008022,35.81,-1868.057269969,-1879.46475608,-1890.726660103,-1737.037155823
gdb_119520,OCCC12OC1C1OC21,4.31697,0.94241,0.88375,1.9999,67.62,-0.2499,0.0414,0.2912,1318.1408,0.133403,-458.854145,-458.845778,-458.844834,-458.887815,31.086,-1617.4621783281,-1627.320972227,-1636.803888235,-1502.194422609
gdb_14075,CC1NC11COC1=O,3.83245,1.63413,1.37008,3.2883,62.36,-0.2707,-0.0045,0.2662,918.7048,0.119046,-399.799014,-399.791647,-399.790703,-399.830758,26.8,-1474.786712016,-1483.4952819181,-1491.792833425,-1374.070890007
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_73310,CC12COC3(C)CN1C23,3.23812,1.54367,1.34622,0.6671,78.1,-0.2278,0.0847,0.3125,1043.231,0.171019,-403.115302,-403.107264,-403.10632,-403.147119,32.324,-1905.4028405951,-1918.134370696,-1929.396274719,-1769.119808466
gdb_58923,CC(O)C12CC3C1CC23,2.79793,1.54321,1.20093,1.3438,82.48,-0.2542,0.0729,0.327,1106.5908,0.18246,-387.015048,-387.006712,-387.005768,-387.047863,33.226,-1991.096724653,-2004.530437325,-2016.385337353,-1849.062572539
gdb_130249,NC1=NOC(=O)C(=N)O1,3.15427,1.54037,1.03842,6.3782,61.09,-0.2582,-0.0706,0.1876,1034.9099,0.077113,-505.932637,-505.925046,-505.924101,-505.965325,27.698,-1221.246720638,-1227.147815274,-1233.665123748,-1137.865834754
gdb_78438,CC1C2C1C1NC2C1=O,3.08221,1.4682,1.25544,3.6947,75.16,-0.2407,-0.0089,0.2318,1054.5712,0.148886,-401.906873,-401.899492,-401.898548,-401.938442,29.608,-1774.9543871481,-1786.3210851741,-1796.396997187,-1651.8866945591
gdb_31406,CCc1ccoc(=O)n1,2.94086,1.32964,0.92601,5.6224,74.44,-0.2589,-0.0678,0.191,1220.8933,0.124109,-437.950447,-437.942282,-437.941338,-437.983972,29.691,-1665.964231465,-1675.061229438,-1683.951149441,-1557.23888458
gdb_115498,CCC1CCC(C1)OC,3.52871,0.82814,0.7836,0.9459,89.71,-0.244,0.0854,0.3294,1641.1779,0.229079,-389.505981,-389.49569,-389.494746,-389.541959,37.938,-2298.4763607221,-2314.2375042751,-2328.464388323,-2131.6850960311
gdb_33529,C#CC1(CCO1)C1CC1,2.16435,1.65466,1.154,1.6259,81.12,-0.2555,0.027,0.2824,1131.63,0.157723,-385.820425,-385.811523,-385.810579,-385.854408,33.534,-1869.31166046,-1880.6130975501,-1891.282005568,-1741.38140063
gdb_102154,COC(CC#C)C(N)=O,2.45484,1.18638,0.89037,3.1975,74.96,-0.24,0.0207,0.2606,1318.4416,0.144703,-439.072045,-439.061839,-439.060895,-439.107665,36.604,-1741.9254509331,-1751.5188085251,-1761.594720538,-1621.1437736311
gdb_63057,CC1(C)C2CC3CC2C13,3.03708,1.61527,1.38222,0.0845,88.6,-0.2662,0.0889,0.3551,1060.1399,0.207891,-351.129518,-351.1217,-351.120756,-351.161053,33.134,-2199.2609127321,-2214.7974080631,-2227.838300101,-2043.308610998
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_34158,C#CC12CC3C4C(C14)C23,3.77409,1.57324,1.37511,0.8391,82.1,-0.2361,0.0413,0.2774,957.5213,0.136624,-347.44702,-347.440331,-347.439387,-347.47776,28.311,-1772.0151349921,-1782.9287715201,-1792.411687528,-1655.676848919
gdb_59184,CC(O)C1N2CC1(O)C2,2.62058,1.347,1.19455,2.2245,75.48,-0.2454,0.056,0.3014,1148.0168,0.170312,-440.201324,-440.192434,-440.19149,-440.23488,34.611,-1822.70656703,-1834.9028319541,-1846.164735977,-1687.25874938
gdb_21882,c1nc(nn1C=O)O,5.84521,1.50375,1.19605,4.1837,56.03,-0.2633,-0.0621,0.2012,894.6799,0.073654,-430.75513,-430.748826,-430.747882,-430.785832,22.595,-1150.383384286,-1156.203530261,-1162.129097748,-1075.139407605
gdb_122991,CCCCCC1(CC1)O,4.57236,0.54827,0.53221,1.429,90.25,-0.2513,0.0755,0.3268,2213.8813,0.226995,-389.487296,-389.476256,-389.475312,-389.524238,40.628,-2286.7513550571,-2302.0424943691,-2316.269378417,-2120.5650090421
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_5269,CCCn1cccc1,6.24866,1.07821,0.99745,2.1575,78.1,-0.1991,0.0476,0.2467,1228.8836,0.166881,-327.96747,-327.959323,-327.958379,-328.000865,29.966,-1853.160833818,-1864.935412694,-1875.604948221,-1727.251152968
gdb_61786,CC(OC=O)C(N)C#N,2.12193,1.27741,0.83828,6.4928,70.22,-0.2748,-0.0021,0.2728,1328.1578,0.13381,-455.16838,-455.158361,-455.157417,-455.204159,34.726,-1653.7723591041,-1662.593880626,-1672.076796634,-1539.4678297001
gdb_39816,C1CC11C2COCC1O2,2.78218,1.62246,1.54019,1.3908,74.72,-0.2329,0.0794,0.3123,974.754,0.16079,-422.982762,-422.975496,-422.974552,-423.014171,29.372,-1834.5037362301,-1846.8311505351,-1857.5000585531,-1704.702244562
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_66515,CC12C3C1C1=CCN3C21,4.21793,1.62246,1.4709,1.019,82.41,-0.1987,-0.0406,0.1581,938.7163,0.147697,-364.667148,-364.660172,-364.659228,-364.697866,29.114,-1761.2006448861,-1772.8221115661,-1782.898023579,-1637.85496581
gdb_51347,O=CCC1C2C3CN2C13,5.02165,0.93657,0.90431,2.0351,77.09,-0.2386,-0.0251,0.2135,1307.0205,0.147161,-401.850514,-401.842803,-401.841858,-401.883927,28.893,-1739.588607417,-1750.748227473,-1760.823511977,-1617.6780414241
gdb_108938,C1CC2(CC2)C=C1CO,3.19825,1.04472,0.85603,1.5587,87.44,-0.209,0.0349,0.2439,1404.5685,0.182534,-387.087514,-387.07839,-387.077446,-387.121745,34.437,-2036.569791847,-2049.509027427,-2061.363927455,-1895.424192477
gdb_90938,CC1OC2C3OC1C23O,3.16114,1.49391,1.43583,2.0612,67.05,-0.2189,0.0598,0.2786,979.2885,0.135299,-458.905461,-458.897908,-458.896964,-458.937081,29.948,-1649.6634301721,-1660.033016397,-1669.515932405,-1533.109281003
gdb_118888,COCC1(C)OC2CC12,3.02059,1.12883,0.98076,1.1277,79.02,-0.2338,0.0722,0.306,1308.4804,0.180297,-424.173493,-424.164054,-424.16311,-424.207936,35.165,-1953.8465353951,-1966.587478131,-1978.442378159,-1812.5779442611
gdb_130906,C#Cc1nc(no1)C=O,7.43802,0.91387,0.81388,4.2947,69.35,-0.2816,-0.0941,0.1875,1271.0509,0.064402,-451.507796,-451.500339,-451.499394,-451.540282,26.03,-1240.27781359,-1245.375696706,-1251.300009175,-1164.019782365
gdb_82859,CC1C2OC3CC1CC23,2.49621,1.98179,1.7055,1.7271,79.8,-0.2319,0.0866,0.3185,936.8407,0.186504,-387.102288,-387.09545,-387.094506,-387.133029,29.322,-2045.840609813,-2060.2143309671,-2072.069230995,-1902.505004033
gdb_71667,CC12CC3C4C(OC13)C24,2.76947,2.04968,1.78104,1.3424,76.28,-0.2338,0.0975,0.3314,877.6382,0.162139,-385.875164,-385.868716,-385.867772,-385.905523,27.827,-1903.660875611,-1916.5022197871,-1927.171127805,-1773.4565231651
gdb_77181,OC1C(NC1=N)C1CO1,3.19091,1.15907,0.97414,3.8969,70.8,-0.2456,0.0216,0.2672,1217.2019,0.135434,-455.099987,-455.091298,-455.090353,-455.133929,31.676,-1610.855136067,-1620.511244559,-1629.993533058,-1495.39787263
gdb_31221,C#Cc1c(ocn1)CO,2.24055,1.73087,0.99668,1.3718,72.24,-0.2375,-0.0237,0.2138,1105.5474,0.10031,-436.675499,-436.66731,-436.666365,-436.709065,29.575,-1493.774506847,-1501.0793391161,-1508.7826396,-1398.4458496031
gdb_1534,COCC(=O)CO,8.63777,1.19061,1.07073,4.7834,55.28,-0.2453,-0.011,0.2343,1065.3302,0.121404,-382.773457,-382.764788,-382.763844,-382.807335,28.328,-1374.5258340321,-1382.416759707,-1390.714938723,-1277.642836995
gdb_122617,OCCNC1COC1=N,3.63569,0.83256,0.71137,2.4664,74.07,-0.2284,0.0268,0.2552,1562.6854,0.159436,-456.316979,-456.307588,-456.306644,-456.352281,33.452,-1746.6769490811,-1757.669651743,-1768.338559761,-1618.702136112
gdb_7235,C(C=O)C(=O)C(=N)N,5.0268,1.12147,0.93688,4.7495,60.96,-0.2526,-0.0683,0.1843,1155.6276,0.104758,-415.889306,-415.880626,-415.879682,-415.923825,29.753,-1382.8415833,-1389.837053632,-1397.541609134,-1290.244472733
gdb_34075,N#CC12CC3C(O1)C3O2,4.12642,1.48924,1.47935,5.1756,63.7,-0.2684,0.0017,0.2701,891.8251,0.102573,-436.672851,-436.666673,-436.665729,-436.70334,25.021,-1492.112863015,-1500.6796158831,-1508.383543876,-1394.8533605781
gdb_55656,CC(O)(CC(N)=O)C=O,2.37844,1.29087,1.13144,3.3766,68.87,-0.2412,-0.0262,0.2149,1170.5835,0.144634,-476.275453,-476.265441,-476.264497,-476.311005,36.181,-1732.8899488421,-1742.604415671,-1752.680327684,-1611.8095772561
gdb_41941,C1OCC2C=CCCC12,3.21732,1.40181,1.03676,1.8885,83.25,-0.2381,0.0197,0.2578,1172.0346,0.186248,-387.107039,-387.099449,-387.098505,-387.13905,30.369,-2048.821905072,-2062.723739458,-2074.578639486,-1906.2832357221
gdb_106885,OCC12CCC1(O2)C=O,2.90883,1.18123,0.98407,1.4623,71.02,-0.2627,-0.0448,0.2179,1213.1815,0.13372,-458.93015,-458.921342,-458.920398,-458.964162,31.975,-1665.1559998731,-1674.738062303,-1684.220978311,-1550.1028522321
gdb_41428,C1CC23CCC4C2C1N34,3.63142,1.84844,1.47718,1.5128,81.71,-0.2206,0.0995,0.3202,935.8016,0.175324,-365.974426,-365.968109,-365.967164,-366.004661,27.447,-1953.6777354741,-1967.4898360731,-1978.751112587,-1816.6580077791
gdb_17581,CC12CC1(C)N1CC21,2.65313,2.44548,1.82365,1.682,75.17,-0.2248,0.0887,0.3135,846.1435,0.16519,-327.873805,-327.866099,-327.865155,-327.90511,30.316,-1794.3852033331,-1806.4365136781,-1817.106049205,-1667.164028673
gdb_119829,CC1CN=C(CCO)O1,4.71644,0.77188,0.70505,1.3034,76.66,-0.2402,0.0321,0.2723,1634.0189,0.17039,-440.309514,-440.299768,-440.298823,-440.345557,34.374,-1890.59676574,-1902.25588296,-1913.517159474,-1756.709562973
gdb_124105,c1c2c(no1)COCO2,3.70156,1.60402,1.15437,2.3669,62.9,-0.2382,-0.0179,0.2203,971.2618,0.103575,-473.801185,-473.794844,-473.7939,-473.832046,24.638,-1435.967750258,-1444.4315916501,-1452.1355196431,-1338.6856574971
gdb_12047,OC1(CC2OC12)C#C,4.00495,1.74507,1.55368,2.8701,63.06,-0.2514,0.0212,0.2726,833.7265,0.104564,-382.451861,-382.444417,-382.443472,-382.483251,28.25,-1405.8918713971,-1413.664197871,-1421.368125864,-1311.9474990071
gdb_60888,CC(C=O)C12CC(C1)C2,2.72972,1.25971,1.03907,2.6698,83.43,-0.2445,-0.0204,0.2241,1231.4601,0.181776,-387.054735,-387.045812,-387.044868,-387.089342,33.468,-2016.000674336,-2029.066039225,-2040.920939253,-1875.09101835
gdb_68882,CC12CC1(O)C1OCC21,2.34511,1.82736,1.40713,1.7816,74.91,-0.2295,0.0674,0.2969,1003.2259,0.159178,-422.977241,-422.969157,-422.968213,-423.009458,31.811,-1831.0392590411,-1842.853370984,-1853.522279002,-1701.744794645
gdb_41195,C1CC23CCCC(O2)C13,3.11588,1.69561,1.4227,1.6361,81.22,-0.2344,0.0848,0.3192,1002.9424,0.185806,-387.068857,-387.061829,-387.060885,-387.099743,29.964,-2024.862356434,-2039.1168508781,-2050.971750906,-1881.6177394591
gdb_2513,CNC(=NC)C=O,4.2351,2.01471,1.39069,2.9385,62.88,-0.2272,-0.0657,0.1615,856.4745,0.122752,-341.835557,-341.827042,-341.826098,-341.868534,28.565,-1389.294885856,-1397.282447917,-1405.580626933,-1291.742336716
gdb_95104,CC1OCC2OC12C#C,2.61458,1.57255,1.18466,1.9977,75.12,-0.2581,0.0155,0.2736,1069.4732,0.13428,-421.778454,-421.770144,-421.7692,-421.811133,31.681,-1706.6412473721,-1716.5364367931,-1726.019352801,-1591.007653906
gdb_133626,C1CC1(CC(F)(F)F)O,2.98126,1.10089,1.02065,2.8434,57.72,-0.2637,0.0626,0.3263,1180.2476,0.119146,-569.381806,-569.373022,-569.372078,-569.416155,32.511,-1521.876242394,-1530.584184787,-1539.47410479,-1413.7256937531
gdb_10792,N=C1OCC(=O)CO1,5.17616,1.64471,1.30899,1.7445,56.02,-0.2576,-0.0491,0.2085,864.6132,0.095775,-435.755845,-435.749073,-435.748129,-435.787381,24.545,-1311.3645431461,-1318.668747906,-1325.780307403,-1223.633137365
gdb_107424,CCC12CN1CC1NC21,2.7,1.45878,1.33322,2.1892,81.28,-0.2185,0.0727,0.2911,1097.0849,0.184391,-383.227174,-383.21908,-383.218136,-383.259619,32.407,-1963.332588948,-1976.9175312891,-1988.772431317,-1820.706068338
gdb_109625,CNC1C(N)C1(N)C#N,2.14758,1.22858,0.99963,6.2739,78.66,-0.2259,0.0324,0.2583,1287.9635,0.159388,-415.355527,-415.345307,-415.344363,-415.390908,36.932,-1746.666908937,-1757.139406638,-1767.808314656,-1618.637502685
gdb_9209,CCC(=O)NCC=O,7.28328,0.8078,0.76895,3.5366,67.64,-0.2516,-0.0323,0.2193,1461.8554,0.139646,-401.044582,-401.035094,-401.03415,-401.080664,31.752,-1628.540222214,-1637.694951015,-1647.178494532,-1517.175572475
gdb_98807,CNC(=O)C1COC1=O,2.86784,1.24993,0.92572,1.5642,66.24,-0.2612,-0.0078,0.2533,1228.4835,0.124216,-475.07924,-475.070359,-475.069415,-475.11402,30.597,-1610.1071453391,-1618.7542193591,-1627.644139362,-1501.913298577
gdb_47908,N=C1CCCOCCO1,2.18297,1.69024,1.17323,3.6884,77.04,-0.2423,0.0322,0.2745,1114.0209,0.173226,-440.288874,-440.280712,-440.279768,-440.321633,31.741,-1877.6449799801,-1890.298071456,-1901.559975479,-1741.697037657
gdb_120265,CCOC1C2CC2C1O,3.0975,1.1051,0.97505,1.4818,78.83,-0.2427,0.0736,0.3162,1319.0564,0.18195,-424.18937,-424.180116,-424.179172,-424.223868,34.66,-1963.8094957881,-1976.666527689,-1988.521427717,-1822.575417649
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_23790,FC1=CC(=N)C=NN1,3.98092,1.86759,1.27122,3.0347,62.14,-0.217,-0.041,0.176,849.9461,0.085349,-418.806954,-418.800639,-418.799695,-418.837486,23.829,-1222.676813649,-1229.379237278,-1235.89780077,-1140.9839269751
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_54659,CC(=O)C1=CCC2NC12,3.29739,1.26737,0.9813,3.8184,79.34,-0.236,-0.0481,0.1879,1204.569,0.147823,-401.953517,-401.945313,-401.944368,-401.986737,31.007,-1804.223916944,-1815.074175063,-1825.149459567,-1682.192241714
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_75646,CN1C(=O)C2C3CC12C3,3.04368,1.57098,1.27339,3.4087,78.5,-0.2424,0.0061,0.2485,1030.6373,0.147979,-401.848353,-401.840752,-401.839808,-401.880332,29.661,-1738.232560468,-1749.461206514,-1759.537118527,-1615.422146569
gdb_120309,CCOC1C2OCC12O,3.30086,1.04284,0.93765,1.73,72.3,-0.225,0.0664,0.2915,1326.7672,0.156745,-460.096262,-460.086921,-460.085977,-460.130941,33.963,-1769.0501549671,-1780.0748605881,-1790.7437686061,-1641.0445940571
gdb_129201,N=C1NN=CC(=N1)C#N,3.67144,1.28905,0.95407,2.7266,73.49,-0.2503,-0.1191,0.1313,1108.3924,0.079979,-427.857058,-427.84997,-427.849026,-427.889137,25.772,-1286.296813614,-1292.514172786,-1299.032108769,-1202.685631927
gdb_132280,CC1=NC(=N)OC(F)=C1,2.09004,1.77383,0.96522,3.849,70.61,-0.2375,-0.0576,0.1799,1128.1875,0.099645,-478.009704,-478.001881,-478.000937,-478.042556,28.669,-1457.984531032,-1465.518404086,-1473.2223320791,-1361.986949194
gdb_47324,C1C(=O)OCOC(=O)O1,3.46131,1.41656,1.11034,2.028,55.05,-0.2925,-0.028,0.2645,1011.4997,0.089222,-530.885212,-530.877676,-530.876731,-530.918427,26.283,-1364.2905347331,-1371.115322617,-1378.225627096,-1274.967138619
gdb_67896,CC12CC(=O)C1C1OC21,2.45444,1.83493,1.34882,3.9528,71.43,-0.2353,-0.0222,0.213,981.9355,0.134215,-421.783413,-421.775749,-421.774804,-421.815393,30.109,-1709.7530645031,-1720.0536247381,-1729.5359132371,-1593.680842246
gdb_98721,COC(=O)N1CC1C#C,2.89551,1.19201,0.99911,2.3736,72.66,-0.2547,0.0171,0.2718,1219.6551,0.12187,-437.852193,-437.842889,-437.841945,-437.886998,32.549,-1604.308962179,-1612.6912274011,-1621.581147404,-1496.386826814
gdb_111701,CCC1C2CNC12C#N,2.12158,1.44453,1.04702,3.867,81.66,-0.2349,0.0058,0.2407,1219.2774,0.160058,-382.040923,-382.032134,-382.031189,-382.074765,32.763,-1846.8010301031,-1858.172748201,-1868.84102871,-1718.4221013381
gdb_94374,CC1OCC11CC2NC12,2.95594,1.38739,1.21754,2.6543,78.33,-0.2329,0.0761,0.3091,1107.6592,0.171148,-403.08191,-403.073664,-403.07272,-403.115095,31.825,-1884.4490600671,-1897.050068296,-1908.311972319,-1749.02446025
gdb_103179,CCC1(O)C(C)OC1C,1.86987,1.46559,1.15838,2.2696,81.64,-0.2387,0.0636,0.3023,1254.6801,0.202842,-425.4221,-425.411491,-425.410547,-425.457187,39.7,-2109.5070454441,-2123.2909081381,-2136.331800176,-1955.271608334
gdb_96455,CC1OCCCC2OC12,2.42166,1.64798,1.12433,2.3725,78.79,-0.2484,0.0803,0.3287,1146.5594,0.183521,-424.216778,-424.208377,-424.207433,-424.249693,32.701,-1981.00826246,-1994.4005595381,-2006.255459566,-1838.7808375741
gdb_24952,c1c[nH]c2c1[nH]c(=O)[nH]2,5.20633,1.31586,1.05214,4.209,69.82,-0.1755,0.0379,0.2133,1043.1125,0.104495,-432.931947,-432.924868,-432.923924,-432.963187,27.639,-1493.82282504,-1501.8235647901,-1509.527492783,-1396.674391696
gdb_81574,NC(=O)C1C2CC1C2O,3.23291,1.20334,1.02536,3.8918,72.81,-0.2368,0.0277,0.2645,1182.6593,0.147825,-439.060499,-439.051815,-439.050871,-439.094588,32.535,-1734.680232019,-1745.228658309,-1755.304570322,-1612.937838438
gdb_103177,CCC1(O)C(C)CC1C,1.81419,1.46809,1.11483,1.286,88.61,-0.2468,0.0719,0.3187,1308.0419,0.226834,-389.494787,-389.484004,-389.48306,-389.529618,41.311,-2291.452024976,-2306.9044341011,-2321.131318149,-2123.941007462
gdb_121075,OCCC1CCC(=O)O1,3.09942,0.91479,0.7881,3.5421,71.44,-0.2665,0.0123,0.2788,1463.8414,0.159476,-460.210163,-460.201097,-460.200152,-460.24496,32.715,-1840.5240575761,-1851.721328172,-1862.389608681,-1712.5925427281
gdb_108760,CCC1=CC(=O)OC1C,2.78967,1.181,0.92815,5.451,79.2,-0.2604,-0.0353,0.2251,1304.7402,0.158866,-423.093719,-423.084688,-423.083744,-423.127871,33.138,-1904.1302523431,-1915.3501132631,-1926.0190212811,-1776.0500178621
gdb_87697,CC1OC11CN(C)C1=O,3.21155,1.14689,0.96099,4.1927,75.79,-0.2449,0.0148,0.2597,1277.5723,0.145916,-439.087206,-439.077919,-439.076975,-439.121513,32.894,-1751.439114882,-1761.6091532451,-1771.685065258,-1629.833518263
gdb_67060,CC12N3CC1(C3)OC2=O,2.98319,1.73529,1.42293,3.3041,70.07,-0.2427,-0.0274,0.2153,932.1353,0.122848,-437.743153,-437.735667,-437.734723,-437.774789,29.319,-1535.8853808191,-1545.408457403,-1554.298377406,-1425.974669433
gdb_79699,OC1C2C3OC3C1C2=O,2.92372,1.77159,1.43583,1.5156,63.57,-0.2498,-0.0231,0.2267,896.9653,0.113672,-457.722084,-457.715576,-457.714632,-457.752795,26.69,-1534.9353321931,-1544.183559835,-1552.480483833,-1431.181739115
gdb_2515,CCC(C=O)C#N,2.99604,2.30106,1.38386,2.5765,58.27,-0.2805,-0.0514,0.2291,846.3506,0.111493,-324.603415,-324.595523,-324.594579,-324.636101,26.521,-1392.570482836,-1400.0610577691,-1407.76624078,-1301.828916382
gdb_111329,CCC1C2OC2C11CN1,2.47656,1.41463,1.06938,1.9164,78.7,-0.2415,0.075,0.3165,1200.6153,0.170469,-403.078527,-403.06994,-403.068996,-403.111857,32.829,-1882.3261971201,-1894.71322478,-1905.975128803,-1746.992586108
gdb_126528,CCCc1ccnn1C,3.22229,1.01399,0.8269,2.6459,85.97,-0.2267,0.0283,0.255,1454.8643,0.183457,-383.304532,-383.294914,-383.293969,-383.340247,34.341,-2011.8754301701,-2024.5040487951,-2036.358321314,-1871.3008639901
gdb_122990,CCCCCC1(C)CO1,4.37133,0.55936,0.5398,1.6861,90.23,-0.2582,0.0874,0.3457,2191.1193,0.226721,-389.488496,-389.477395,-389.476451,-389.525699,40.121,-2287.5043658571,-2302.7572271201,-2316.984111168,-2121.481799691
gdb_119786,COCC1=CC2CC1O2,5.04007,0.87152,0.84029,2.1607,77.7,-0.2256,0.0094,0.235,1437.0759,0.158838,-422.960353,-422.95201,-422.951066,-422.994074,30.992,-1820.4418870491,-1832.0934741611,-1842.762382179,-1692.091196189
gdb_99352,COC(=O)CNCC#N,5.59477,0.65423,0.6177,5.6935,70.34,-0.2539,-0.003,0.251,1748.5718,0.134661,-455.172837,-455.16281,-455.161866,-455.209542,33.486,-1656.5691667171,-1665.385668167,-1674.868584175,-1542.845710647
gdb_34280,C#CC12CCC(C1)C=C2,3.37068,1.43175,1.29362,0.9013,85.66,-0.2395,0.0155,0.255,1046.2593,0.161225,-348.733932,-348.72654,-348.725596,-348.765282,30.938,-1951.712377286,-1963.9619804751,-1974.630888493,-1822.3859099311
gdb_103952,OCC1(O)CC2(CN2)C1,3.27404,1.08272,0.97285,1.9151,75.58,-0.2386,0.0603,0.2988,1276.9392,0.170046,-440.238582,-440.229483,-440.228539,-440.272303,35.195,-1846.0862973521,-1858.1514128951,-1869.413316918,-1710.742018687
gdb_4526,c1(c(oc(n1)N)N)N,3.62449,1.8716,1.24586,1.7704,61.72,-0.1744,0.044,0.2184,917.2344,0.10947,-412.070355,-412.062747,-412.061803,-412.101644,29.086,-1335.576350402,-1343.243882873,-1350.948438375,-1240.592195599
gdb_75462,NC1=NCCC1(O)C=O,2.38662,1.55005,1.25145,0.3029,70.54,-0.2383,-0.0457,0.1925,1053.5016,0.136516,-455.175811,-455.1674,-455.166456,-455.208691,32.043,-1658.435378483,-1668.265934477,-1677.748850485,-1542.311700488
gdb_103347,COC1(C)C2CC1N2C,3.39904,1.24523,1.07902,0.9946,83.83,-0.2099,0.0941,0.304,1228.3529,0.192153,-404.257516,-404.248032,-404.247088,-404.291486,36.215,-1994.3007856071,-2007.9020431821,-2020.349939215,-1845.997818583
gdb_23379,CN1C2C3C1C2C3=NO,6.42901,0.97157,0.93601,1.171,78.04,-0.2262,0.025,0.2512,1260.6905,0.134955,-417.851891,-417.844105,-417.843161,-417.883982,30.36,-1591.8485159661,-1602.0718925941,-1611.554808602,-1475.4857570421
gdb_130697,c1c2n(nn1)C(=O)NC2,3.36346,1.79438,1.17879,6.9102,64.96,-0.2712,-0.0396,0.2316,938.5844,0.092699,-448.957889,-448.951342,-448.950398,-448.989135,24.265,-1361.4974921741,-1368.9428864591,-1376.053818447,-1270.730197851
gdb_64524,OC1(C=O)C2C3CC1N23,3.78928,1.43015,1.28931,1.4638,68.64,-0.2602,-0.0415,0.2187,981.8151,0.124646,-437.8335,-437.826387,-437.825443,-437.864926,28.086,-1592.5789364421,-1602.3360738831,-1611.225993886,-1482.536448166
gdb_46738,O=C1CCC2C3NC3C12,2.7371,1.7534,1.39497,3.8448,74.14,-0.2194,-0.0109,0.2084,968.6521,0.14983,-401.928152,-401.921063,-401.920118,-401.959774,28.438,-1788.3071511591,-1799.857081813,-1809.932366317,-1665.272716547
gdb_30244,NC1=CN2CC(O)C2=C1,4.71694,1.07794,0.91734,1.9344,78.92,-0.1802,0.0305,0.2107,1245.2549,0.137685,-417.99463,-417.986461,-417.985517,-418.027276,31.275,-1681.418523117,-1691.4015637981,-1700.884479806,-1565.404031688
gdb_22623,CC12CC(CO1)C2=NO,2.57365,1.49486,1.20215,1.3546,76.2,-0.2417,0.0098,0.2515,1090.2605,0.147102,-439.017139,-439.008915,-439.007971,-439.049648,31.934,-1707.4714417791,-1718.308522209,-1728.384434222,-1584.737583978
gdb_97748,CCC#CC1C2CCC12,3.6396,0.8055,0.76667,0.2293,92.57,-0.2266,0.0553,0.2819,1623.9329,0.182543,-349.905788,-349.896462,-349.895518,-349.941791,34.369,-2059.210944076,-2072.0240503471,-2083.878950375,-1919.4333143261
gdb_113390,CCN1CC1(CO)CO,2.92503,0.95767,0.82504,2.1874,79.92,-0.2268,0.0543,0.281,1489.1609,0.192424,-441.44387,-441.433351,-441.432407,-441.479521,38.426,-1974.56374503,-1987.5149032811,-1999.962799314,-1827.059596963
gdb_63436,CC1(CC(C1)CC=O)C,3.63152,0.7662,0.75453,2.7936,87.09,-0.246,-0.0188,0.2272,1639.6143,0.20319,-388.302462,-388.292227,-388.291283,-388.338411,37.81,-2171.1089764651,-2185.1281550341,-2198.169047072,-2017.6704757851
gdb_27251,Cc1c2c(co1)CCN2,3.17411,1.51359,1.05242,1.7391,80.27,-0.182,0.0293,0.2112,1131.8208,0.150215,-401.976905,-401.969106,-401.968162,-402.009235,29.925,-1818.900097436,-1830.0044967001,-1840.080408713,-1696.309939196
gdb_85790,CC1CC(C)(C#N)C1=O,2.38054,1.21547,1.20611,5.1481,77.41,-0.2589,-0.0442,0.2146,1185.7375,0.145645,-401.979722,-401.970198,-401.969254,-402.014365,34.178,-1820.667790289,-1830.6897365281,-1840.765648541,-1699.5290603661
gdb_105777,C#CC1(OCCO1)CO,2.27033,1.5432,1.23392,2.7067,69.28,-0.2636,0.0334,0.2971,1081.2987,0.134116,-458.915034,-458.905869,-458.904925,-458.951042,32.722,-1655.6705738291,-1665.028615546,-1674.511531554,-1541.869934152
gdb_32645,CCn1cc(nc1)NC,3.57367,0.9691,0.81252,2.9788,83.86,-0.1754,0.0417,0.2171,1473.8625,0.172152,-399.364807,-399.355356,-399.354412,-399.39972,34.285,-1901.094363801,-1912.938596176,-1924.200500199,-1766.39390937
gdb_47441,O=C1NCCC1C1CC1,2.70401,1.34192,0.9988,3.5801,79.13,-0.2311,0.0355,0.2666,1226.7754,0.173093,-403.18459,-403.176078,-403.175133,-403.218537,32.01,-1948.881684187,-1961.3157750221,-1972.577051536,-1813.935246228
gdb_110742,CCC1C2OC(=N)C12O,2.61338,1.26234,1.0729,1.8684,74.11,-0.2452,0.0106,0.2558,1207.2316,0.146105,-439.051817,-439.042889,-439.041945,-439.085691,33.257,-1729.2321988811,-1739.627512975,-1749.703424988,-1607.354890865
gdb_36289,N#CCC1C2CC1CC2,3.797,1.03541,0.97671,4.084,82.45,-0.3043,0.0375,0.3418,1274.2175,0.174043,-366.021811,-366.01408,-366.013136,-366.054476,30.485,-1983.412249439,-1996.337052312,-2007.598956335,-1847.917368614
gdb_58116,CC(C)C(C)(C)CC#N,2.82423,0.99667,0.89998,4.1197,89.22,-0.3089,0.0332,0.3421,1435.0866,0.214995,-368.444988,-368.433836,-368.432892,-368.480937,41.541,-2248.2743857041,-2262.6066912641,-2276.240579307,-2088.0983208911
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_48295,O=CC(OCC#C)C#C,2.6131,0.92302,0.713,1.2606,76.25,-0.2546,-0.0503,0.2043,1508.3861,0.106752,-420.533951,-420.523904,-420.52296,-420.570596,34.273,-1553.5560342591,-1560.584135059,-1568.881059057,-1453.7821032591
gdb_31877,c1c(ncc(n1)O)CO,4.94386,1.02007,0.85008,1.3113,71.87,-0.2362,-0.0426,0.1936,1273.9521,0.113857,-453.995116,-453.987193,-453.986249,-454.028224,29.063,-1545.390259642,-1553.7499345401,-1562.046858538,-1442.7806154711
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_42125,C1CC#CCCCOC1,2.17216,1.6462,1.03376,0.409,84.61,-0.2372,0.0389,0.2761,1195.1583,0.184679,-387.053231,-387.044666,-387.043721,-387.086014,33.428,-2015.0569008,-2028.346913911,-2040.20118643,-1873.002668398
gdb_58019,CC(C)C(C#C)C(N)=O,1.9172,1.43441,1.02303,2.9811,81.08,-0.2433,0.0275,0.2708,1263.2121,0.167874,-403.161542,-403.150794,-403.14985,-403.197639,39.185,-1934.4188567551,-1945.4498374661,-1956.711741489,-1800.8215631461
gdb_126495,CCc1c(=O)nnon1,2.76153,1.49393,0.98106,2.7014,67.58,-0.2636,-0.1105,0.1531,1131.2326,0.097895,-469.927653,-469.91937,-469.918426,-469.961571,29.373,-1354.452448631,-1361.697040036,-1369.400968029,-1258.728460717
gdb_114015,COC1CC1COC=O,5.47412,0.63449,0.60865,4.6925,75.16,-0.2607,0.013,0.2737,1818.2576,0.156826,-460.152659,-460.142761,-460.141817,-460.189455,33.946,-1804.4397800401,-1815.114963148,-1825.783871166,-1677.762655683
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_105615,CC1CCC1(CO)C#N,1.99227,1.34445,1.20181,3.4177,79.2,-0.2789,0.0242,0.3031,1198.8339,0.170527,-403.155104,-403.145553,-403.144609,-403.189258,35.449,-1930.3789538131,-1942.1610627971,-1953.42296682,-1795.5624102171
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_70596,CC1(O)COC2CC12O,2.13571,1.86751,1.44602,2.5313,69.96,-0.2165,0.0542,0.2706,999.0579,0.157645,-460.14411,-460.135331,-460.134387,-460.1767,34.628,-1799.0752055991,-1810.4525712781,-1821.1214792961,-1669.758778388
gdb_69177,CC12NC1C(=O)C21CO1,2.20934,1.89905,1.26556,4.0091,70.32,-0.2367,-0.033,0.2037,1011.0069,0.122568,-437.825366,-437.817224,-437.81628,-437.857996,30.427,-1587.474778236,-1596.5862089161,-1605.476128919,-1478.187810796
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_76588,CC1C(O)C1C#CC#N,3.35057,0.80558,0.77133,5.5306,86.37,-0.2576,-0.0387,0.2189,1501.399,0.122917,-400.723371,-400.714055,-400.713111,-400.758031,33.171,-1660.1478505441,-1668.523213167,-1677.41313317,-1552.390750046
gdb_16151,CCC12CC1N=CO2,4.44969,1.69962,1.44971,1.8284,67.52,-0.2416,0.0182,0.2598,903.2128,0.142995,-363.866052,-363.858839,-363.857895,-363.897508,27.508,-1653.1868932071,-1663.769832492,-1673.253376009,-1539.1754105061
gdb_105156,CCC1(CC1C#N)C=O,2.04332,1.34872,0.95099,3.1037,78.38,-0.2724,-0.0525,0.2198,1266.2355,0.145683,-401.970094,-401.960588,-401.959644,-402.004802,33.887,-1814.6261336371,-1824.659375038,-1834.735287051,-1693.5281917991
gdb_28484,Cc1c(ncc(n1)O)N,3.05952,1.43274,0.98276,2.3481,77.76,-0.2023,-0.0328,0.1695,1148.7228,0.125717,-434.138737,-434.130671,-434.129726,-434.170988,31.207,-1623.242791236,-1632.401285091,-1641.290577585,-1513.357807719
gdb_1826,N=C1CNC(=O)N1,6.49521,2.26687,1.69974,1.1199,52.81,-0.2524,0.0051,0.2575,676.3686,0.092687,-356.758284,-356.752146,-356.751201,-356.788406,22.247,-1192.543831469,-1199.356696682,-1205.875260174,-1112.948079873
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_130069,c1cn(nc1N)CCO,4.30336,0.84167,0.74441,1.7265,76.27,-0.1978,0.0311,0.2289,1508.1165,0.149213,-435.277972,-435.268915,-435.267971,-435.312547,33.052,-1710.271386937,-1720.585124861,-1730.661036874,-1588.473772564
gdb_23173,ON=C1C=CCC11CN1,2.41345,1.64318,1.05869,1.2317,80.2,-0.2191,-0.0342,0.1848,1114.6699,0.136983,-417.957204,-417.949273,-417.948329,-417.989745,30.556,-1657.933371283,-1668.0657591061,-1677.548675114,-1541.852991409
gdb_106322,CCC12OC(C)C1C2C,2.56118,1.24851,1.0668,1.3694,86.41,-0.2266,0.0815,0.3081,1300.7986,0.204212,-388.265662,-388.25576,-388.254815,-388.300026,37.527,-2148.0166452651,-2162.244784331,-2175.28504886,-1993.58354282
gdb_85616,CC1OC(=O)OCC=C1,2.33144,1.7337,1.12197,4.5883,70.25,-0.2715,-0.0139,0.2576,1087.4714,0.136013,-458.999636,-458.991475,-458.99053,-459.032831,30.312,-1708.7590902471,-1718.747151,-1728.229439499,-1593.193267753
gdb_122053,CCOCC(C=O)C=O,2.51439,0.83202,0.64826,2.5179,74.76,-0.257,-0.0502,0.2068,1710.9303,0.154532,-460.170604,-460.159904,-460.15896,-460.208289,35.507,-1815.7004290451,-1825.872349935,-1836.541257953,-1689.581160189
gdb_121972,COCCC(O)CC#C,6.27555,0.5478,0.52384,0.8422,82.59,-0.2518,0.0462,0.298,2101.7106,0.178458,-424.17787,-424.16664,-424.165696,-424.215218,39.183,-1956.593142288,-1968.210216405,-1980.0651164331,-1817.147464799
gdb_53922,CC(C#C)(C#N)C(N)=O,1.77688,1.63679,1.28229,1.3596,72.02,-0.2677,-0.0046,0.2631,1079.2135,0.109672,-416.815419,-416.8056,-416.804656,-416.850315,35.153,-1569.3046276321,-1576.4751729751,-1584.7720969731,-1468.0729932251
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_58446,CC(C)C1(C)CC(=N)O1,2.53359,1.28887,1.08119,2.9927,83.28,-0.2564,0.0312,0.2876,1249.2186,0.192444,-404.367419,-404.357534,-404.356589,-404.402161,37.582,-2063.2659072341,-2076.6155337001,-2089.062802224,-1915.4473771581
gdb_48681,O=CC12CN1C(=O)NC2,3.74244,1.25052,1.09938,3.2861,66.74,-0.2658,-0.0455,0.2204,1074.6762,0.113312,-453.969422,-453.961768,-453.960824,-454.001896,28.268,-1529.2670433961,-1537.795518215,-1546.092442213,-1426.259558519
gdb_69197,CC12CC1C(=O)N2C=O,2.38416,1.58773,1.12892,6.2972,72.09,-0.2563,-0.0316,0.2248,1089.5014,0.122919,-437.90398,-437.895631,-437.894687,-437.937148,30.424,-1636.8057707621,-1645.787307079,-1654.677227082,-1527.856403164
gdb_77928,CC1N2C(C)C1(O)C2C,2.18468,1.39518,1.33632,1.6354,83.2,-0.2341,0.072,0.3061,1173.6866,0.192481,-404.271197,-404.261139,-404.260195,-404.305611,37.781,-2002.885736236,-2016.1268036451,-2028.574699678,-1854.861383208
gdb_89948,OC1CC2(COC12)C#N,3.16945,1.31305,1.08871,3.1703,69.76,-0.267,0.0072,0.2742,1095.8114,0.124182,-437.852476,-437.844395,-437.843451,-437.885443,29.882,-1604.4865472261,-1613.6362559551,-1622.526175958,-1495.4110503191
gdb_8700,CCC(C)(CC)C=O,2.61861,1.52512,1.26439,2.471,78.1,-0.2444,-0.0215,0.2229,1120.2177,0.197078,-350.226869,-350.216509,-350.215565,-350.262009,37.154,-2027.5217395761,-2040.573299267,-2053.021822809,-1882.70270252
gdb_50197,O=CC1CC2N1CC2=O,3.09984,1.24518,1.19273,2.5637,68.99,-0.2441,-0.0508,0.1932,1078.1955,0.122909,-437.854162,-437.846287,-437.845342,-437.887501,28.836,-1605.5445274,-1614.8235029831,-1623.712795477,-1496.702463841
gdb_23840,FC1=NNC(=N)C=N1,5.92339,1.6261,1.27585,1.2995,57.62,-0.2304,-0.0913,0.1391,836.0531,0.073679,-434.862871,-434.856829,-434.855885,-434.893296,22.534,-1109.161063058,-1115.145616391,-1121.071183878,-1033.7784068881
gdb_83880,CC1OCCC2C(O)C12,2.15613,1.81251,1.37122,2.3329,77.49,-0.2287,0.0721,0.3008,1055.3946,0.18452,-424.220284,-424.212129,-424.211184,-424.25248,32.937,-1983.2083090141,-1996.754973306,-2008.609245825,-1840.5297051571
gdb_37605,C1C2C3C4=CCOC13C24,2.6519,1.53862,1.081,2.5599,84.53,-0.2217,-0.0381,0.1836,1116.7353,0.13515,-384.673231,-384.66531,-384.664366,-384.706041,30.149,-1777.2887206281,-1787.4286385591,-1796.911554567,-1661.9933545131
gdb_133054,c1cc(ccc1CO)F,4.75026,0.93778,0.79232,2.691,75.09,-0.2319,-0.0057,0.2262,1344.1075,0.124605,-445.912031,-445.904088,-445.903144,-445.945277,29.695,-1693.9021871631,-1703.139119643,-1712.029039646,-1585.397095937
gdb_52084,O=COCC1(CN1)C=O,2.84327,1.10422,0.90271,5.4088,67.59,-0.2669,-0.0436,0.2233,1272.5616,0.122112,-475.018971,-475.009917,-475.008972,-475.054122,31.222,-1572.2878054181,-1580.826320381,-1589.7156128751,-1464.3267644951
gdb_55933,NC(=O)CC1CN2CC12,4.34479,0.92458,0.83547,4.7737,75.03,-0.2277,0.0283,0.2561,1384.2846,0.159404,-419.192739,-419.183615,-419.18267,-419.228333,33.006,-1805.3910836841,-1816.551958758,-1827.220239267,-1677.855527015
gdb_78327,CN1C2C1C1(C)OCC21,3.02602,1.45508,1.2645,2.5974,79.55,-0.2167,0.0702,0.2869,1097.9357,0.170002,-403.069348,-403.061134,-403.06019,-403.101491,32.631,-1876.566292009,-1889.187380526,-1900.449284549,-1740.487827814
gdb_70168,OC12CC1NC(=N)C2=O,2.69143,1.76051,1.20035,4.4742,68.89,-0.2477,-0.0663,0.1814,991.7589,0.112898,-453.946853,-453.939129,-453.938185,-453.978911,29.824,-1515.104792775,-1523.589341964,-1531.886265962,-1411.836264154
gdb_102488,COC(CO)C(=O)OC,2.25036,1.14267,0.82699,1.9617,69.38,-0.2604,0.0041,0.2645,1416.2346,0.156327,-497.31154,-497.300869,-497.299925,-497.348207,36.234,-1767.4631847061,-1777.652675848,-1788.321583866,-1640.449088016
gdb_56898,OC(C#C)C1CC(O)C1,2.8711,1.15718,1.09828,2.7427,76.96,-0.2568,0.0444,0.3012,1198.5558,0.157873,-422.970875,-422.961832,-422.960887,-423.004421,35.065,-1827.044536747,-1838.2568675591,-1848.925148068,-1698.5840318121
gdb_22583,CC1=NCC(=NO)CO1,3.96412,1.06143,0.88989,1.4435,74.43,-0.2445,-0.0063,0.2382,1289.8252,0.135462,-455.120828,-455.112033,-455.111089,-455.15481,31.907,-1623.9330511361,-1633.522643674,-1643.005559682,-1508.500888059
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_103009,COC1(C#N)C(C)C1O,2.08802,1.4152,1.17666,2.9834,73.97,-0.2526,0.0064,0.259,1157.9354,0.144789,-439.065301,-439.055212,-439.054268,-439.10031,35.629,-1737.693530237,-1747.3603063821,-1757.436218395,-1616.528444936
gdb_122430,OCCCC1CC(O)C1,5.20982,0.54084,0.51967,1.9192,83.24,-0.2531,0.0773,0.3304,2132.6343,0.20457,-425.409977,-425.3995,-425.398556,-425.446431,38.058,-2101.8997538371,-2115.766447719,-2128.807339757,-1948.52212153
gdb_31668,Cn1cc(c(c1)OC)O,2.43866,1.36538,0.88576,2.7541,77.11,-0.1816,0.0505,0.2321,1298.7262,0.146743,-439.096095,-439.086551,-439.085607,-439.130617,34.317,-1757.017042383,-1767.0258109331,-1777.101722946,-1635.546360199
gdb_25659,CC#Cc1cnc(o1)N,5.9796,0.77401,0.68865,2.0034,86.33,-0.1947,-0.0055,0.1892,1591.35,0.112827,-416.828238,-416.819437,-416.818492,-416.863598,31.012,-1577.3486655031,-1585.1580150081,-1593.454311497,-1476.4081952721
gdb_71292,CC12CC3C(OCC1)C23,2.61794,1.82784,1.40415,1.4237,80.9,-0.2247,0.0852,0.3099,1010.5895,0.184816,-387.066259,-387.058757,-387.057813,-387.097615,31.324,-2023.2320880521,-2037.1891432301,-2049.044043258,-1880.2824003071
gdb_93575,CC1CCC(=C1)C1CC1,4.16066,0.89539,0.8158,0.3686,94.69,-0.2133,0.032,0.2453,1525.3877,0.206878,-351.166533,-351.157481,-351.156537,-351.200511,35.076,-2222.4881583671,-2237.2503075921,-2250.29119963,-2068.0688611201
gdb_25977,c1c([nH]cn1)CC(=O)N,4.52875,1.00854,0.86461,5.0181,71.16,-0.2118,0.0123,0.2241,1284.4659,0.126669,-434.144977,-434.136754,-434.13581,-434.178701,30.025,-1627.158447396,-1636.2184223381,-1645.108342341,-1518.197784636
gdb_66162,CC1(COC1)CCC=O,3.51227,0.76701,0.71493,1.6113,79.65,-0.2512,-0.0246,0.2267,1617.7742,0.180188,-424.215689,-424.205718,-424.204774,-424.251999,35.204,-1980.3249051591,-1992.7320131071,-2004.586913135,-1840.2278733281
gdb_4659,C#Cc1c[nH]c(n1)O,6.73117,1.35359,1.12696,2.8213,65.71,-0.2052,0.0058,0.211,964.2191,0.084586,-377.532906,-377.526031,-377.525087,-377.563703,26.169,-1296.2158483771,-1302.567494475,-1309.086057967,-1214.910134756
gdb_14,CCO,35.09545,9.3686,8.1497,1.4131,27.87,-0.2619,0.0798,0.3417,193.1659,0.079754,-154.972731,-154.968412,-154.967467,-154.998148,13.546,-761.14959173,-766.437610073,-771.179695586,-709.34872378
gdb_121485,CC(=O)OC=NCCO,5.06796,0.58844,0.54502,2.2838,75.59,-0.2576,-0.0279,0.2297,1993.4639,0.144672,-476.253371,-476.243135,-476.242191,-476.290406,34.756,-1719.0332951041,-1728.607199917,-1738.68311193,-1598.883519365
gdb_20357,c1c(cn[nH]1)C2CC2,6.02834,1.36362,1.21955,2.2604,70.77,-0.22,0.0265,0.2465,989.066,0.133551,-342.791148,-342.784337,-342.783392,-342.822708,25.869,-1594.2556404901,-1604.2022856491,-1613.092205652,-1486.942816364
gdb_97047,CN=C1COC(=O)CN1,4.25467,1.0495,0.89155,3.8224,72.33,-0.2357,0.0013,0.237,1282.4769,0.13626,-455.179891,-455.171115,-455.170171,-455.213828,31.398,-1660.995615203,-1670.597130412,-1680.08004642,-1545.535214221
gdb_29581,c1c(c(co1)N)C2CC2,2.87832,1.34933,0.97401,1.8229,78.12,-0.1921,0.0318,0.2238,1204.6688,0.149168,-401.954999,-401.946741,-401.945797,-401.988283,31.663,-1805.153885282,-1815.970257915,-1826.046169928,-1683.162370628
gdb_72861,CC12COC1C(O2)C#N,3.08476,1.34259,1.1119,3.7588,69.19,-0.2739,-0.0033,0.2706,1095.838,0.123305,-437.853809,-437.845746,-437.844801,-437.886666,29.74,-1605.3230167231,-1614.4840206141,-1623.373313108,-1496.178493826
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_76789,CC1C(C)C2(CO2)C1C,1.88513,1.83734,1.16147,1.6203,85.15,-0.2534,0.0705,0.3239,1188.2306,0.203988,-388.27023,-388.260306,-388.259362,-388.304535,37.637,-2150.8831063771,-2165.0974402451,-2178.138332283,-1996.4129809011
gdb_8563,N=C1OC2CC(C2)O1,4.31751,2.11122,1.81629,4.7043,62.08,-0.2427,0.0492,0.2919,751.0075,0.121213,-399.796637,-399.79068,-399.789736,-399.826708,23.934,-1473.295123123,-1482.888480715,-1491.186032222,-1371.529478557
gdb_125809,Cc1c(=O)c(con1)N,2.43837,1.81103,1.04689,2.5075,73.84,-0.2208,-0.0588,0.162,1077.2856,0.112446,-453.94865,-453.940531,-453.939587,-453.981122,30.611,-1516.232426448,-1524.469109582,-1532.76603358,-1413.223686553
gdb_109390,CCC1=CCCOCC1,3.05381,1.05669,0.85697,1.117,88.94,-0.2242,0.0217,0.2458,1440.4992,0.206978,-388.302027,-388.29275,-388.291806,-388.336264,35.355,-2170.8360100501,-2185.4563422411,-2198.497234279,-2016.3232139621
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_125762,Cc1c(c(on1)N)C#C,2.02452,1.88345,0.98231,3.0174,77.78,-0.2095,0.0063,0.2158,1141.7916,0.111273,-416.789253,-416.780454,-416.77951,-416.822477,32.656,-1552.885227138,-1560.695831661,-1568.992755659,-1450.604397683
gdb_104376,COC1(C)CCOC1=N,2.157,1.58655,1.37966,1.8419,76.13,-0.2512,0.0208,0.272,1085.2126,0.170694,-440.300892,-440.291697,-440.290753,-440.334507,34.38,-1885.186383142,-1897.1912578211,-1908.453161844,-1749.775588523
gdb_38713,C1C2CC3CC12CCO3,2.55955,1.98542,1.56537,1.1791,81.16,-0.2359,0.0799,0.3159,950.8204,0.186565,-387.072717,-387.065868,-387.064924,-387.103353,29.726,-2027.2845411741,-2041.6513597291,-2053.506259757,-1883.8830469491
gdb_98761,CCC(=O)N1CC2CC12,4.03116,1.02466,0.89014,3.6291,81.08,-0.2274,0.0321,0.2595,1364.1081,0.170454,-403.144203,-403.135118,-403.134174,-403.179036,33.199,-1923.538478204,-1935.613006382,-1946.874910405,-1789.148013219
gdb_116882,CCCC#CC(C)C=O,3.50009,0.55778,0.49676,2.8131,90.83,-0.2417,-0.025,0.2166,2256.638,0.179008,-387.085005,-387.07371,-387.072766,-387.123983,38.382,-2034.9953717661,-2046.5722853071,-2058.427185335,-1896.8285576191
gdb_111563,CCC1C2OC3C2OC13,3.44844,1.38599,1.23249,0.3802,73.42,-0.2414,0.0618,0.3032,1078.5593,0.160351,-422.971705,-422.96439,-422.963445,-423.003684,29.229,-1827.5653692171,-1839.862035581,-1850.53031609,-1698.1215576791
gdb_112572,COC1CC(C)(C)C=C1,3.26844,1.06371,1.01275,0.9034,88.33,-0.2438,0.014,0.2577,1346.6204,0.204466,-388.299885,-388.289983,-388.289038,-388.334458,37.502,-2169.4918857721,-2183.7200248381,-2196.760289367,-2015.189932708
gdb_26796,c1c(oc(c1N)N)C#N,3.81805,1.11311,0.8664,6.0747,77.84,-0.204,-0.0256,0.1784,1241.4884,0.102424,-432.902935,-432.89467,-432.893726,-432.935682,30.533,-1475.617533932,-1482.8740480081,-1490.577976001,-1379.414756651
gdb_120902,C1C2(CN1CCO)CO2,4.34824,0.84557,0.76773,1.7166,76.94,-0.2206,0.0614,0.282,1502.9136,0.16973,-440.221309,-440.212136,-440.211192,-440.256121,33.758,-1835.2473343951,-1847.266014272,-1858.527918295,-1700.5876680491
gdb_78479,CC1C2C1C1CCCC21,3.29065,1.22091,1.16201,0.1491,88.51,-0.2366,0.0853,0.3219,1217.5677,0.208663,-351.142954,-351.135013,-351.134069,-351.175028,32.727,-2207.692123656,-2223.1514353801,-2236.192327418,-2052.0780492731
gdb_113956,OCC1CC1CN1CC1,4.11353,0.71075,0.68313,1.605,83.37,-0.2341,0.079,0.3131,1719.5313,0.193788,-404.290513,-404.280808,-404.279864,-404.326004,35.763,-2015.00670008,-2028.469278166,-2040.917174199,-1867.6581742451
gdb_21350,c1c2c([nH]cn2)n[nH]1,5.51236,2.28346,1.61461,1.3887,61.35,-0.2157,-0.0033,0.2125,709.815,0.08899,-373.726304,-373.720901,-373.719957,-373.755521,21.374,-1256.69972412,-1263.974435957,-1270.492999449,-1174.042356113
gdb_45645,O=C1CC=C2C3CC3N12,3.2613,1.63335,1.18318,4.0278,77.32,-0.2089,0.0047,0.2136,1013.5401,0.12553,-400.732076,-400.725064,-400.72412,-400.764226,27.408,-1665.6103163891,-1675.431459748,-1684.321379751,-1556.2781683011
gdb_102825,COC(CC=O)C1CO1,2.19738,1.05625,0.76651,4.312,72.91,-0.2443,-0.0208,0.2235,1473.4675,0.155423,-460.130512,-460.120325,-460.119381,-460.167324,34.564,-1790.5423382171,-1801.0361712241,-1811.705079242,-1663.8752540041
gdb_53065,CC#CC1=CC2NC2C1,5.866,0.77533,0.7284,1.3048,93.19,-0.2114,-0.0143,0.1971,1587.889,0.148082,-364.778515,-364.769874,-364.76893,-364.813657,31.632,-1831.0844396891,-1841.6611038841,-1851.737015897,-1710.5148604291
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_66747,CC12C3C4C3C1C(=O)C24,2.66022,1.96952,1.50943,3.1961,74.8,-0.2218,-0.007,0.2148,916.7361,0.136406,-384.636323,-384.629395,-384.628451,-384.667441,28.166,-1754.1286184561,-1764.8916528241,-1774.374568832,-1637.7715071131
gdb_131397,OC1=NNN=C1C1CO1,3.23533,1.31235,0.99357,2.4412,64.35,-0.2395,-0.014,0.2255,1123.6651,0.102387,-469.977898,-469.970312,-469.969368,-470.010941,27.526,-1385.981638336,-1393.663603514,-1401.367531507,-1289.708580047
gdb_133646,C(C=O)NCC(F)(F)F,3.62808,0.70154,0.67208,1.9963,55.54,-0.253,-0.0358,0.2172,1584.4565,0.10731,-585.44628,-585.437081,-585.436137,-585.482309,31.396,-1413.730086316,-1421.2884322211,-1429.5853562191,-1313.011126762
gdb_56990,NC(C#N)C1OC2CC12,3.0502,1.22399,0.98494,3.9875,72.05,-0.2577,0.0174,0.275,1191.5458,0.136405,-417.960938,-417.952612,-417.951668,-417.994231,31.146,-1660.276489889,-1670.161011657,-1679.643927665,-1544.667996783
gdb_79633,CC1C2CC2C2C(O)C12,2.05907,1.89513,1.51504,1.4518,80.53,-0.2342,0.064,0.2982,1021.0038,0.184171,-387.060406,-387.052316,-387.051371,-387.092413,33.048,-2019.5592778751,-2033.1473577611,-2045.00163028,-1877.0180984891
gdb_44905,N=C1OC2CC1N=CO2,2.97299,1.84948,1.62181,3.2076,65.35,-0.2693,-0.0045,0.2649,859.0556,0.116485,-453.973925,-453.967709,-453.966765,-454.004461,25.051,-1532.0927164231,-1541.5235491841,-1549.820473182,-1427.869119104
gdb_84590,OC1C=CC2OC(=N)C12,2.36281,2.07267,1.31088,2.8286,69.64,-0.2671,-0.0144,0.2527,950.5854,0.126169,-437.889133,-437.882008,-437.881064,-437.920679,28.12,-1627.4891446391,-1637.2387519721,-1646.128671975,-1517.521957443
gdb_103386,CC1(CO)N2CC2C1=O,2.58487,1.55383,1.26492,2.8851,72.36,-0.2476,-0.0328,0.2148,1049.5426,0.146718,-439.053827,-439.04527,-439.044326,-439.086609,32.613,-1730.4934919711,-1741.121611904,-1751.197523917,-1607.9309441271
gdb_50832,C1CC(C1)C(=O)CC=O,3.18296,0.92951,0.79687,2.7107,77.68,-0.2456,-0.0367,0.209,1457.7518,0.157245,-423.042277,-423.032841,-423.031897,-423.078983,32.902,-1871.8499343651,-1882.8156541401,-1893.484562158,-1745.3723578701
gdb_11171,O=C1CC(CN1)C#C,5.63969,1.28632,1.09494,3.3382,67.51,-0.2434,0.0276,0.271,1028.5656,0.119703,-362.676625,-362.669203,-362.668259,-362.708422,27.758,-1534.6623657781,-1543.3370501941,-1551.634601701,-1434.235825418
gdb_47221,O=C1OCC=CC1C#N,2.24204,1.71202,1.2017,5.5343,67.58,-0.2836,-0.0303,0.2533,1021.8947,0.101618,-436.727641,-436.719842,-436.718898,-436.76151,27.634,-1526.4940811251,-1534.0436419041,-1541.747569897,-1431.355559108
gdb_130146,c1c([nH]nc1N)CC#N,5.91188,0.90187,0.79089,3.5787,72.63,-0.2115,0.0146,0.2261,1355.833,0.114773,-413.023588,-413.015263,-413.014319,-413.057674,30.229,-1539.057438814,-1547.164855094,-1555.461779092,-1436.957331951
gdb_81570,CC1C2OC1C2C(N)=O,3.44901,1.16822,0.9876,2.8524,73.08,-0.2377,0.0129,0.2506,1222.4898,0.146678,-439.046297,-439.037459,-439.036514,-439.080775,32.743,-1725.7683492011,-1736.2201391051,-1746.295423609,-1604.2700566211
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_63405,CC1(C)CN(C=O)C1=N,3.04111,1.16421,1.03734,4.4595,79.51,-0.2534,-0.0241,0.2292,1235.9092,0.158143,-419.239787,-419.230316,-419.229371,-419.274086,34.336,-1834.914127116,-1845.8572565671,-1856.5255370761,-1706.565946292
gdb_28185,c1[nH]c2c(n1)nc([nH]2)N,5.35908,1.32991,1.06993,6.0685,70.51,-0.1834,0.0325,0.2159,1039.0524,0.105427,-429.084646,-429.077672,-429.076728,-429.115705,27.225,-1428.767711992,-1436.833712678,-1444.537640671,-1331.145509353
gdb_117247,OCCC(=O)C1CC1O,4.2796,0.74909,0.70311,1.9778,73.94,-0.2426,-0.0234,0.2192,1621.0215,0.157098,-460.161339,-460.15166,-460.150716,-460.196813,35.052,-1809.8865581601,-1820.699165739,-1831.368073757,-1682.3798669051
gdb_70554,CC12CC1OCC(=N)O2,2.64486,1.63753,1.21886,3.0917,73.52,-0.245,0.0197,0.2647,1057.9501,0.147693,-439.07252,-439.064507,-439.063563,-439.10502,31.149,-1742.2235177081,-1753.193002537,-1763.26891455,-1619.4840123261
gdb_33106,COCc1cc([nH]c1)O,6.47653,0.75083,0.67857,0.9739,75.87,-0.1786,0.0675,0.2461,1619.9622,0.146794,-439.102144,-439.092577,-439.091633,-439.138142,33.916,-1760.8128443241,-1770.8071801671,-1780.88309218,-1640.2683654241
gdb_25038,O=C1OC=C(O1)C1CN1,4.22592,1.12764,0.95099,3.5018,65.36,-0.2394,-0.0037,0.2357,1171.4334,0.102064,-473.839507,-473.832318,-473.831374,-473.871827,26.511,-1460.0151501561,-1467.946863916,-1475.650791909,-1363.648593026
gdb_87235,CC1NC1(C)CCC#N,4.27149,0.7195,0.68164,3.297,84.31,-0.2533,0.0348,0.2881,1693.7148,0.181316,-383.273407,-383.263108,-383.262164,-383.309192,37.051,-1992.3442125451,-2004.5454975411,-2016.400397569,-1851.813571995
gdb_19994,N#CC1CN1C1CC1,3.67523,1.53181,1.21697,3.0662,70.68,-0.2579,0.0129,0.2708,995.3465,0.130635,-342.747864,-342.740324,-342.73938,-342.780132,27.835,-1567.094540934,-1576.583732032,-1585.474279544,-1460.22599318
gdb_80162,OC1C2CC(=O)C(=O)C12,2.42103,1.68525,1.39212,4.8282,65.54,-0.2303,-0.0794,0.151,962.4214,0.112249,-457.779769,-457.772134,-457.77119,-457.812112,28.962,-1571.1331888581,-1579.6742138571,-1587.971137855,-1468.403690468
gdb_84155,CC1N=C(C)OC2CC12,2.46027,1.63898,1.11499,1.5356,80.36,-0.2384,0.0319,0.2702,1149.7749,0.171199,-403.161954,-403.153352,-403.152408,-403.195105,33.046,-1934.677390463,-1947.055005488,-1958.316909511,-1799.23145534
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_87930,CC1OC11COC(=O)C1,4.38853,1.04541,0.93945,4.7725,68.66,-0.2659,0.0084,0.2743,1247.0933,0.135016,-458.993868,-458.985584,-458.98464,-459.02726,30.544,-1705.1396183351,-1715.050495481,-1724.533411489,-1589.697415114
gdb_79590,CC1C2C3CC3(C=O)C12,2.70918,1.53055,1.18394,3.0368,80.52,-0.2431,-0.0255,0.2176,1089.4952,0.158992,-385.860586,-385.852412,-385.851467,-385.893211,31.572,-1894.5130494091,-1906.2713130511,-1916.93959356,-1765.7306323571
gdb_21561,c1c(n[nH]c1N)C#N,7.26556,1.30128,1.10564,7.5481,64.18,-0.2338,-0.0218,0.212,976.8262,0.086597,-373.733948,-373.727036,-373.726092,-373.765018,25.214,-1261.496402916,-1267.824203672,-1274.342767164,-1180.001809086
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_56966,OC(C#C)C1CC1C=O,3.82274,0.89166,0.81684,4.4145,76.52,-0.2399,-0.0166,0.2233,1395.1971,0.132969,-421.777091,-421.767641,-421.766697,-421.811882,34.279,-1705.7859526051,-1714.9657817661,-1724.448697774,-1591.4776581471
gdb_104145,CC1(CO)COC(N)=N1,2.72609,1.24047,1.08123,2.8463,72.92,-0.2281,0.0478,0.2759,1194.631,0.159899,-456.371868,-456.362746,-456.361802,-456.405847,34.51,-1781.1202905821,-1792.2817931651,-1802.9507011831,-1652.3152832061
gdb_44952,O=C1CC2CC1OCC2,2.47938,1.77042,1.53465,3.3384,73.72,-0.2271,-0.0277,0.1994,961.7768,0.16222,-423.059325,-423.052238,-423.051293,-423.090642,28.993,-1882.5477077971,-1894.987446213,-1905.655726722,-1752.6884853011
gdb_96763,CN=C1C(C)N=CN1C,2.25202,1.60971,1.00489,3.4342,84.3,-0.2148,0.0001,0.2149,1225.4456,0.17074,-399.347769,-399.337993,-399.337049,-399.382902,34.638,-1890.402865459,-1902.043157409,-1913.305061432,-1755.840463008
gdb_57601,CC(O)(C=O)C1CCO1,2.32795,1.4408,1.28825,1.8206,71.35,-0.2403,-0.0337,0.2066,1100.5506,0.156441,-460.146078,-460.136505,-460.135561,-460.1805,34.773,-1800.3101433111,-1811.189266844,-1821.858174862,-1672.143312588
gdb_81411,OC1C2CC1C(C2)C=O,3.97726,1.13061,1.09922,1.0905,75.28,-0.2478,-0.0251,0.2227,1149.7089,0.159989,-423.018208,-423.010167,-423.009223,-423.050902,31.083,-1856.7464202441,-1868.5875150741,-1879.256423092,-1727.751277641
gdb_44866,O=C1OC2CC1C1NC21,3.46356,1.6614,1.5274,3.6795,66.38,-0.2525,0.0111,0.2636,887.815,0.128364,-437.898302,-437.892273,-437.891329,-437.928563,25.3,-1633.2427746601,-1643.680131857,-1652.57005186,-1522.469238399
gdb_103556,CC1C(=N)OC1(C)CO,2.45953,1.29459,1.04424,1.5202,76.41,-0.2617,0.0244,0.2861,1231.4819,0.169356,-440.294724,-440.285028,-440.284084,-440.329079,36.134,-1881.31590763,-1893.0064003,-1904.268304323,-1746.369469671
gdb_44236,O=C1NC2C1OC21CC1,4.08079,1.25374,1.18838,4.3218,69.73,-0.2361,0.007,0.2432,1060.7973,0.124494,-437.85546,-437.848149,-437.847205,-437.887322,28.51,-1606.359034082,-1615.991924741,-1624.881844744,-1496.59013973
gdb_40170,C1NC11CCC2CC1O2,3.02275,1.57388,1.37083,0.9597,77.55,-0.2362,0.0712,0.3074,1018.39,0.174119,-403.11197,-403.104717,-403.103773,-403.143487,29.8,-1903.311980607,-1916.5361052731,-1927.798009296,-1766.840695778
gdb_5196,c1c(nc[nH]1)NC=O,5.93238,1.48673,1.1888,2.5392,62.23,-0.2084,0.0107,0.2192,925.2434,0.098458,-394.846966,-394.840358,-394.839414,-394.878032,24.302,-1344.344533659,-1351.751649895,-1358.863209392,-1256.214032154
gdb_111794,OCC1C2CCC1C2O,2.41269,1.34709,1.09968,2.5449,77.66,-0.243,0.0656,0.3086,1193.4966,0.183907,-424.200539,-424.191864,-424.190919,-424.233808,33.774,-1970.8181438091,-1984.038503421,-1995.89277594,-1828.812857109
gdb_73042,CC12CCN1C2CC#N,3.45205,1.05987,0.95616,5.0724,79.84,-0.2412,0.0342,0.2755,1284.6578,0.159377,-382.043864,-382.035099,-382.034155,-382.077757,32.731,-1848.646534072,-1860.0333123861,-1870.702220404,-1720.2996082661
gdb_46273,O=C1NCC11OC2CC12,3.12076,1.56463,1.26734,3.9199,69.18,-0.2389,0.0134,0.2524,996.1315,0.12445,-437.853141,-437.845637,-437.844693,-437.885295,28.575,-1604.903840711,-1614.415622133,-1623.305542136,-1495.318178987
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_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_125519,Cc1ccn(n1)CCO,4.22004,0.83624,0.74079,0.802,79.57,-0.2303,0.0262,0.2565,1549.8303,0.15978,-419.22966,-419.220275,-419.219331,-419.264995,33.338,-1828.559343473,-1839.5564386981,-1850.225346716,-1700.861261973
gdb_117063,CCOC(=O)C(=O)CO,4.28829,0.80503,0.72422,3.0742,67.2,-0.2699,-0.0834,0.1865,1563.5044,0.132555,-496.138198,-496.128141,-496.127197,-496.174666,34.238,-1659.0321395421,-1667.829815722,-1677.31273173,-1545.264130333
gdb_129362,N=COCC1=NNC=N1,4.30481,0.95992,0.84853,5.2173,68.75,-0.2562,-0.0058,0.2504,1313.0605,0.114874,-450.14022,-450.132242,-450.131298,-450.174447,27.729,-1475.569215739,-1483.8937501331,-1492.190674131,-1373.301563973
gdb_25204,N=C1OC=CC=NC1=N,2.37582,1.93698,1.30823,4.7745,74.23,-0.2516,-0.072,0.1796,956.8397,0.102531,-432.869292,-432.861983,-432.861039,-432.901496,27.124,-1454.506248645,-1462.3626613251,-1470.066589318,-1357.9627339771
gdb_115402,CN=C1CCC(CO)O1,2.45227,1.23153,0.90175,1.9113,78.04,-0.2472,0.0261,0.2733,1334.424,0.170994,-440.30405,-440.294607,-440.293663,-440.339154,34.029,-1887.1680565641,-1899.0173090111,-1910.279213034,-1752.6916228461
gdb_123808,c1c(nn[nH]1)OC2CC2,5.50657,0.97812,0.8823,2.8162,71.48,-0.2233,-0.0009,0.2224,1289.4661,0.12545,-434.035232,-434.027586,-434.026641,-434.068544,28.36,-1558.2924721911,-1567.714519826,-1576.60381232,-1449.073275723
gdb_114410,COC1CC2C1OC2=N,3.59813,1.11818,1.07268,3.3032,73.94,-0.2586,0.0266,0.2852,1202.1365,0.147554,-439.051334,-439.043076,-439.042132,-439.084798,30.569,-1728.9291120341,-1739.744857158,-1749.820769171,-1606.7945253281
gdb_114185,CCC1OC2(CC2)C1=O,2.91304,1.16418,0.93987,1.3316,78.37,-0.2457,-0.0278,0.2179,1311.9567,0.157017,-423.017131,-423.008005,-423.007061,-423.051463,33.505,-1856.0705930511,-1867.2308406161,-1877.899748634,-1728.10331019
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_120933,CCOC1CC2CC12C,3.06276,0.9789,0.88276,0.9059,87.17,-0.2388,0.0869,0.3258,1476.6891,0.204363,-388.2657,-388.255857,-388.254912,-388.300725,36.731,-2148.040490607,-2162.305652704,-2175.345917233,-1994.022171611
gdb_127560,Cn1ncc(=O)c(n1)N,3.27386,1.4627,1.01764,3.5987,76.66,-0.2111,-0.044,0.1671,1105.8828,0.113729,-450.138024,-450.129766,-450.128822,-450.171032,30.163,-1474.191205975,-1482.340037849,-1490.636961847,-1371.158620738
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_1019,C#Cc1ccoc1,9.38813,1.91752,1.5923,0.4381,60.39,-0.2252,-0.0079,0.2173,710.3239,0.078918,-306.112153,-306.106413,-306.105469,-306.141522,21.562,-1233.58856765,-1239.764511228,-1245.690706224,-1161.1301034201
gdb_48521,O=CC12C3NC(C13)C2=O,2.81659,1.6904,1.21233,3.449,66.92,-0.2423,-0.0478,0.1944,973.7183,0.100442,-436.629973,-436.622748,-436.621803,-436.662018,26.867,-1465.2065321131,-1473.116283058,-1480.819583542,-1368.92343368
gdb_73695,CC12CCCC3C1CC23,2.55546,1.87903,1.29627,0.1939,89.09,-0.275,0.0906,0.3656,1070.7223,0.209018,-351.1279,-351.120288,-351.119344,-351.159338,32.28,-2198.2456031701,-2213.9113653551,-2226.952257393,-2042.232433063
gdb_30115,CN1CC1C1=CC=CO1,3.75669,1.10904,1.08721,1.5996,79.6,-0.2168,0.0092,0.226,1191.4839,0.148414,-401.942143,-401.934109,-401.933164,-401.975476,30.291,-1797.086629578,-1808.043564227,-1818.118848731,-1675.1258628651
gdb_19752,CC1C2C3CC1CC23,3.49436,2.14951,2.07532,0.0458,76.52,-0.2583,0.0925,0.3508,802.0954,0.181064,-311.888467,-311.882127,-311.881183,-311.918405,27.068,-1952.189911635,-1965.9875795271,-1977.250111059,-1817.7335582051
gdb_23577,CC1C2C3C2C(=NO)C13,2.72644,1.53892,1.21182,1.5489,78.99,-0.2241,0.0282,0.2523,1067.7872,0.147311,-401.855153,-401.847202,-401.846257,-401.887427,31.295,-1742.499621668,-1753.5086395641,-1763.583924068,-1619.8743229241
gdb_28970,Cc1c(nccn1)C#N,2.97806,1.58218,1.03986,3.8079,77.92,-0.272,-0.0828,0.1892,1067.4815,0.102313,-395.79665,-395.788986,-395.788042,-395.829476,27.42,-1545.59859263,-1553.2328671241,-1560.936795117,-1449.701412232
gdb_92444,CC1C2COC1C(O)C2,2.50151,1.56173,1.38663,2.1159,76.9,-0.24,0.0762,0.3162,1060.1963,0.184501,-424.238408,-424.230256,-424.229311,-424.270625,32.584,-1994.5812821301,-2008.129828949,-2019.984101468,-1851.915855962
gdb_36467,C#CCC1CNC1C#N,2.89283,1.08352,0.84503,4.3317,78.62,-0.2545,0.0077,0.2622,1327.4988,0.135705,-380.822396,-380.813519,-380.812575,-380.856547,32.329,-1710.0159907741,-1719.555382592,-1729.0382986,-1595.201924062
gdb_113863,OCC1CN1C1CCC1,2.90811,1.0572,0.94828,2.1856,83.81,-0.216,0.063,0.2789,1363.5946,0.194217,-404.295133,-404.285756,-404.284812,-404.329781,35.035,-2017.90579166,-2031.574192698,-2044.022088731,-1870.0282757381
gdb_59072,CC(O)C1C(C#C)N1C,2.10887,1.36022,1.04519,1.3142,81.94,-0.2254,0.0291,0.2545,1244.8247,0.167572,-403.078593,-403.068255,-403.06731,-403.113662,38.066,-1882.3676127141,-1893.6558721151,-1904.917148629,-1748.125239853
gdb_47190,C1C=CC(=O)CC(=O)N1,2.1844,1.77041,1.06344,5.7946,72.56,-0.245,-0.0657,0.1793,1088.5005,0.125645,-437.940912,-437.933018,-437.932074,-437.973904,29.477,-1659.9809331501,-1669.2479860621,-1678.137906065,-1550.921123968
gdb_128469,COC(C)C1=NC=NO1,2.90469,1.24292,1.08723,1.7997,69.85,-0.276,-0.0292,0.2468,1171.2784,0.135211,-455.136708,-455.127871,-455.126927,-455.171551,30.718,-1633.8978940561,-1643.4611312161,-1652.9440472241,-1519.0060162281
gdb_83665,CC1C2CCN2C1C#N,2.2158,1.75693,1.32503,3.4569,78.29,-0.2307,0.0087,0.2394,1044.1219,0.160463,-382.039619,-382.031318,-382.030374,-382.072995,31.337,-1845.9827583671,-1857.6607008571,-1868.329608875,-1717.3114104081
gdb_59856,CC(O)CC(=O)C(C)=O,2.88658,1.05252,0.89012,1.4127,73.16,-0.2438,-0.0877,0.1561,1376.7698,0.155252,-460.200132,-460.189622,-460.188678,-460.236566,36.958,-1834.2295147971,-1844.520662397,-1855.189570415,-1707.325232182
gdb_27610,C#Cc1cccc(n1)O,3.39839,1.28108,0.93036,1.0834,82.62,-0.2315,-0.0445,0.187,1170.5474,0.102175,-399.589396,-399.582098,-399.581154,-399.621101,28.446,-1576.419952183,-1584.28452248,-1591.988450473,-1480.179524362
gdb_52167,O=COCC1C2CCC12,3.75375,0.9071,0.84253,4.4175,76.41,-0.2657,0.0112,0.2769,1401.0152,0.159341,-423.012687,-423.004148,-423.003204,-423.047532,31.158,-1853.2819430551,-1864.810538403,-1875.479446421,-1725.636572311
gdb_99154,COC(=O)CN1CC1C,4.47132,0.79254,0.71246,2.1584,77.19,-0.2268,0.018,0.2447,1630.3417,0.168575,-440.283022,-440.272841,-440.271897,-440.319488,35.436,-1873.9727973121,-1885.358948117,-1896.62085214,-1740.351030852
gdb_103747,CCC1(C)CC1(C)CO,2.94609,0.98856,0.86505,1.3495,89.83,-0.255,0.0743,0.3293,1488.7679,0.226095,-389.48145,-389.469974,-389.46903,-389.517816,42.351,-2283.0829374431,-2298.1004828311,-2312.327366879,-2116.5351462441
gdb_105252,CCC1(CC1O)C1CC1,1.83155,1.44995,1.03027,1.2541,85.62,-0.2456,0.0819,0.3275,1310.518,0.204447,-388.260526,-388.250461,-388.249517,-388.295869,38.108,-2144.7937590411,-2158.91961414,-2171.960506178,-1990.974987907
gdb_115595,CCC1COC1(C)CC,2.9645,0.95301,0.90054,1.6967,88.77,-0.2379,0.0805,0.3183,1508.9789,0.226999,-389.491677,-389.480778,-389.479834,-389.528192,40.021,-2289.500471986,-2304.880090067,-2319.106974115,-2123.046179628
gdb_19586,CC1C2CC1N1CC21,4.10031,1.95944,1.81068,1.5403,74.31,-0.2234,0.0993,0.3227,827.6608,0.168263,-327.86646,-327.860002,-327.859057,-327.896553,27.103,-1789.7761497281,-1802.6105913051,-1813.279499323,-1661.79443416
gdb_112452,OCC1CC(=O)CC1O,2.55592,1.19192,0.92014,3.6379,71.55,-0.2348,-0.0115,0.2232,1280.3191,0.158133,-460.186666,-460.177411,-460.176467,-460.220979,34.289,-1825.7794786031,-1836.858149998,-1847.527058016,-1697.544249399
gdb_12748,CC12CN1CC2C#N,3.36781,1.76451,1.48943,2.6764,68.73,-0.255,0.0189,0.2739,892.8954,0.131023,-342.758864,-342.751422,-342.750478,-342.79051,27.762,-1573.997139934,-1583.547826914,-1592.438374426,-1466.738281582
gdb_18635,OC1C2NCC(=O)C12,3.27505,2.0438,1.76526,4.1208,60.64,-0.2276,-0.0172,0.2104,786.9749,0.120028,-399.790043,-399.783206,-399.782262,-399.821243,26.207,-1469.1573287771,-1478.1984784491,-1486.496029956,-1368.100141872
gdb_98497,CNC(=O)C1(CO1)C#C,2.80626,1.23909,0.97053,2.4104,72.93,-0.2507,0.0029,0.2536,1227.5297,0.121619,-437.854003,-437.844535,-437.84359,-437.888753,33.568,-1605.444753469,-1613.724107215,-1622.613399709,-1497.488105109
gdb_47674,N=C1CC(=O)OCCO1,2.32313,1.68909,1.07193,4.771,67.17,-0.2698,-0.0106,0.2592,1082.1496,0.125463,-475.055986,-475.048211,-475.047267,-475.088892,28.841,-1595.5150510531,-1604.856150027,-1613.74607003,-1486.145252425
gdb_61884,CC(CC=O)OC1CC1,3.0651,0.83345,0.68957,3.254,80.56,-0.2386,-0.0176,0.221,1644.0016,0.179029,-424.213709,-424.203456,-424.202512,-424.250436,36.447,-1979.0824373391,-1991.3125877491,-2003.1674877771,-1839.247076761
gdb_61686,OC(CC1COC1)C=O,4.54487,0.77435,0.70842,2.9788,72.73,-0.2424,-0.0442,0.1982,1560.4834,0.157478,-460.143795,-460.134441,-460.133497,-460.179306,32.967,-1798.8775402641,-1809.8940882681,-1820.562996286,-1671.3940668421
gdb_87343,OC1CC1(CC=O)C#C,1.84603,1.3866,0.92474,3.0135,75.88,-0.2398,-0.0198,0.22,1274.4349,0.131719,-421.778106,-421.768303,-421.767359,-421.81377,35.066,-1706.4228742401,-1715.3811927241,-1724.864108732,-1592.6623951391
gdb_32887,c1c(nc([nH]1)CCO)O,4.49594,0.79801,0.71389,1.7578,71.96,-0.1961,0.0299,0.2261,1534.412,0.1369,-455.181455,-455.172549,-455.171605,-455.216154,32.48,-1661.9770392791,-1671.496978318,-1680.979894326,-1546.994800155
gdb_54105,NC(=O)C1(O)C2CC1C2,2.90503,1.56049,1.22541,2.457,72.2,-0.2367,0.018,0.2547,1041.7434,0.148193,-439.061813,-439.05363,-439.052686,-439.094528,32.313,-1735.504778845,-1746.367587144,-1756.443499157,-1612.900187898
gdb_106148,CCC12C3OC1CC23O,2.44472,1.52332,1.20053,0.8564,74.9,-0.2154,0.0704,0.2857,1116.8875,0.158205,-422.955843,-422.947373,-422.946428,-422.988951,32.596,-1817.6118214591,-1829.1837149281,-1839.8519954371,-1688.876467582
gdb_126456,CCc1nc(on1)C#N,4.55383,0.97014,0.8375,3.4985,71.76,-0.3089,-0.0875,0.2214,1324.6747,0.101156,-432.881302,-432.873274,-432.87233,-432.914784,28.064,-1462.042631735,-1469.447865444,-1477.151793437,-1366.301073569
gdb_44290,N=C1OC2C3C4C3N1C24,3.94917,1.87378,1.63705,4.0491,67.78,-0.2486,0.0227,0.2713,819.4065,0.115824,-416.74937,-416.743743,-416.742799,-416.779244,23.834,-1527.858285691,-1537.659348762,-1545.95627276,-1423.475301086
gdb_53509,CC#CCC(O)C1CN1,5.48485,0.66552,0.63337,3.0445,84.73,-0.2374,0.0442,0.2816,1808.2464,0.169572,-403.09738,-403.087065,-403.086121,-403.134182,36.314,-1894.1566242971,-1905.4593164051,-1916.721220428,-1761.0017245331
gdb_94224,CC1OCC1(O)CC#C,3.40569,1.07241,0.97837,1.933,77.15,-0.2474,0.0326,0.2801,1270.5018,0.156055,-422.97633,-422.966615,-422.965671,-423.011071,35.947,-1830.4675983421,-1841.2582431061,-1851.927151124,-1702.7569666621
gdb_82847,CC1C2OC3CC2N1C3,3.07281,1.75446,1.73316,0.6108,77.07,-0.205,0.0928,0.2978,918.1508,0.174752,-403.129967,-403.123296,-403.122352,-403.160554,28.548,-1914.6052600801,-1928.194594984,-1939.456499007,-1777.550391881
gdb_7995,CC1OC(C)C(=O)O1,3.35615,1.86914,1.32238,2.9183,61.28,-0.2676,0.0056,0.2732,934.4691,0.129549,-420.932076,-420.924227,-420.923282,-420.964408,28.379,-1570.2126331551,-1579.507296463,-1588.397216466,-1463.232388799
gdb_38896,C1C2CC3CCC3CC12,2.50289,1.67019,1.42198,0.3097,87.12,-0.254,0.0737,0.3277,1061.8971,0.210062,-351.144877,-351.137336,-351.136392,-351.176422,31.761,-2208.8988234631,-2224.6091387871,-2237.650030825,-2052.9527968191
gdb_11350,CC1CCC(CO)=C1,3.7966,1.29874,1.02044,1.5067,78.1,-0.2233,0.0354,0.2587,1189.4864,0.177019,-349.019576,-349.010845,-349.009901,-349.052911,32.173,-1897.786136353,-1910.0828027171,-1921.345334249,-1765.2054073241
gdb_94252,CC1OCC1(C=O)C#N,2.01866,1.51458,1.26233,1.8246,69.99,-0.2761,-0.0641,0.212,1081.4754,0.122122,-437.884116,-437.875112,-437.874168,-437.918457,31.555,-1624.3409319861,-1632.9114499081,-1641.801369911,-1516.1276324451
gdb_102816,CCC(NC=O)C1CC1,1.66857,1.43686,0.8865,3.599,83.33,-0.2468,0.0323,0.2791,1403.8986,0.193371,-404.369569,-404.359306,-404.358361,-404.4056,37.005,-2064.615051584,-2077.7274796481,-2090.174748172,-1917.605380609
gdb_96651,CC(=NC)N1CCC1=O,3.17876,1.14332,0.85901,1.5134,83.34,-0.2379,-0.015,0.2229,1350.928,0.157843,-419.243203,-419.233394,-419.23245,-419.27923,34.057,-1837.05769786,-1847.788729269,-1858.457637287,-1709.793852588
gdb_105881,CCC12C(O)C1CC2C,2.0206,1.40124,1.25873,1.3578,85.77,-0.2378,0.0777,0.3155,1218.104,0.204873,-388.267649,-388.25778,-388.256836,-388.301932,37.686,-2149.2635056481,-2163.5123525111,-2176.553244549,-1994.7795749741
gdb_83804,OC1C2OCC3CN3C12,2.40905,1.8804,1.5978,1.351,70.57,-0.2098,0.0543,0.2641,928.0281,0.149453,-439.009963,-439.002546,-439.001602,-439.041492,29.689,-1702.9684371951,-1714.311917388,-1724.387829401,-1579.619620574
gdb_120164,CCOC1C2CC1(C)O2,3.38597,0.97542,0.88619,1.7196,80.35,-0.2325,0.0813,0.3138,1429.0733,0.180147,-424.160919,-424.151469,-424.150525,-424.195712,34.988,-1945.956237229,-1958.6902773661,-1970.545177394,-1804.907274245
gdb_17261,CC12CC(O1)C21CN1,3.22736,2.09108,1.77822,1.8307,68.85,-0.2375,0.0675,0.305,823.9798,0.141582,-363.7627,-363.75549,-363.754545,-363.793713,28.236,-1588.332583039,-1598.9174048511,-1608.400320859,-1474.0431138511
gdb_27495,NC1=CC(=N)NC(=O)O1,2.10523,1.87692,0.99291,2.7862,70.4,-0.2222,-0.0101,0.2122,1099.5065,0.102957,-470.078358,-470.070712,-470.069768,-470.110503,29.275,-1449.021192476,-1456.665507114,-1464.369435107,-1352.184631105
gdb_60186,CC(C)OC1CC1C#C,2.38499,1.16117,0.92689,1.3503,85.82,-0.2278,0.0496,0.2775,1368.8918,0.178898,-387.040529,-387.030282,-387.029338,-387.07606,38.139,-2007.086281482,-2019.320824455,-2031.175724483,-1866.756443812
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_111443,OCC1C2CC2C2CN12,2.90322,1.47076,1.17737,2.6466,76.81,-0.2287,0.0746,0.3033,1095.0111,0.173078,-403.100825,-403.093045,-403.0921,-403.132991,31.369,-1896.3183928021,-1909.2118202251,-1920.473096739,-1760.254361314
gdb_98319,CC(CC#C)C(=O)CO,4.14055,0.74238,0.7146,2.3849,78.42,-0.2622,-0.0314,0.2308,1610.7589,0.155345,-423.011473,-423.000986,-423.000042,-423.047881,37.22,-1852.5201471291,-1862.8263549451,-1873.495262963,-1725.8555729521
gdb_91239,CC1CC2OC(=N)C2O1,2.62499,1.60241,1.4194,3.1373,72.02,-0.2561,0.0138,0.2699,1002.3586,0.14883,-439.092293,-439.08456,-439.083616,-439.12458,29.889,-1754.6312531651,-1765.776440514,-1775.8523525271,-1631.758088366
gdb_91834,CC1CC2NC2(C1)C#C,3.40211,1.14154,0.9814,1.1746,86.59,-0.2302,0.0366,0.2668,1272.7086,0.171141,-365.972936,-365.96424,-365.963295,-366.006191,34.102,-1952.742747064,-1965.0620037521,-1976.323280266,-1817.6180965491
gdb_67167,CC12C3CN1C(=O)CC23,2.82326,1.5647,1.54586,3.9629,75.06,-0.2404,-0.0082,0.2323,974.8704,0.148569,-401.937122,-401.929677,-401.928733,-401.968842,29.53,-1793.935906889,-1805.2624443391,-1815.338356352,-1670.962968159
gdb_72221,CC12CC3OCC(O1)C23,3.31213,1.70068,1.38613,1.9575,74.21,-0.2424,0.0741,0.3165,975.6382,0.160267,-423.007515,-423.000178,-422.999233,-423.039072,29.463,-1850.0364665071,-1862.319327673,-1872.9876081821,-1720.327846171
gdb_41988,C1CC2=CCCCC2O1,3.22557,1.41841,1.048,1.296,84.66,-0.2331,0.0224,0.2555,1179.1985,0.185998,-387.119613,-387.11194,-387.110996,-387.151821,30.607,-2056.7122032381,-2070.5619543771,-2082.416854405,-1914.2971531611
gdb_124371,CC(=O)Nc1cnon1,5.10794,0.99385,0.83632,4.5008,65.87,-0.2659,-0.0461,0.2198,1287.1407,0.100528,-469.999861,-469.991736,-469.990792,-470.034111,28.249,-1399.763618503,-1407.10735633,-1414.811284323,-1304.247963577
gdb_20721,Cc1ncc(=O)[nH]n1,5.7878,1.61859,1.27482,2.2302,63.91,-0.2477,-0.0814,0.1663,893.3568,0.097023,-394.816664,-394.809951,-394.809007,-394.847636,24.641,-1325.329755941,-1332.670983732,-1339.782543229,-1237.14026859
gdb_61239,CC(CC#N)C1OC1C,2.98715,0.89701,0.76713,3.5778,79.76,-0.2742,0.0317,0.3059,1509.5421,0.168793,-403.154136,-403.144035,-403.143091,-403.189995,35.933,-1929.771525101,-1941.208504135,-1952.4704081581,-1796.02488435
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_80421,CC1C(O)C2CC1(C)C2,2.363,1.6999,1.24777,1.2968,84.77,-0.2544,0.0695,0.3239,1116.1716,0.206453,-388.290094,-388.281172,-388.280228,-388.322776,36.032,-2163.3479451531,-2178.1910430391,-2191.231935077,-2007.85937257
gdb_105072,CC1NC1C1(CO)CO1,2.88585,1.12731,1.06064,2.5656,74.96,-0.2526,0.0654,0.3181,1248.2444,0.170186,-440.232692,-440.223452,-440.222508,-440.266777,34.758,-1842.390269342,-1854.3669061161,-1865.628810139,-1707.274403953
gdb_105025,CC(C=O)C1(CO)CC1,2.15632,1.3098,1.0462,3.7572,78.73,-0.2469,-0.024,0.2229,1252.9558,0.179733,-424.214221,-424.203943,-424.202999,-424.25,37.328,-1979.4037219471,-1991.618184632,-2003.47308466,-1838.973482837
gdb_76877,CC1C2OC(C=C2)C1O,2.38194,1.89631,1.5721,1.2044,73.63,-0.2409,0.0117,0.2525,949.1716,0.160573,-423.01834,-423.010553,-423.009609,-423.050164,31.204,-1856.8292514321,-1868.8297335481,-1879.498641566,-1727.288175999
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_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_89252,CC1CC2(C)C3CN3C12,2.3877,1.74068,1.27793,1.6585,85.03,-0.2172,0.0731,0.2903,1100.4302,0.19454,-367.145855,-367.137358,-367.136413,-367.178221,34.199,-2060.908355921,-2075.1295923881,-2087.576860912,-1911.8548881331
gdb_101071,COC(C)C1(CO1)C#C,2.21598,1.24215,1.08506,1.5877,78.09,-0.2561,0.0245,0.2805,1252.2797,0.154847,-422.955135,-422.944918,-422.943974,-422.99062,36.664,-1817.1675450871,-1827.643180333,-1838.3120883511,-1689.923780103
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_117266,COCC(=O)C1COC1,2.79449,1.0552,0.8248,3.8023,72.71,-0.2462,-0.0238,0.2223,1410.8127,0.156957,-460.136368,-460.126571,-460.125627,-460.172921,33.149,-1794.2170309211,-1804.9555924381,-1815.6245004561,-1667.387421877
gdb_48111,O=CC(=O)C1CC2CC12,3.2458,1.25508,1.00507,1.4633,72.61,-0.2416,-0.0928,0.1488,1168.4167,0.134743,-421.809328,-421.801032,-421.800088,-421.843251,30.194,-1726.014960238,-1735.9189347851,-1745.401850793,-1611.161987968
gdb_64358,CC1(C(OCO1)(C)C)C,1.9167,1.74807,1.50769,1.2074,80.4,-0.243,0.0737,0.3167,1093.1149,0.203312,-425.446614,-425.436548,-425.435604,-425.48065,38.789,-2124.8898010701,-2139.014401151,-2152.055293189,-1969.994852001
gdb_8686,CCC(O)(CO)C#N,2.72029,1.66554,1.30734,2.7371,64.32,-0.2905,0.0207,0.3112,999.0411,0.14033,-401.01201,-401.002843,-401.001899,-401.045564,33.013,-1608.100999066,-1617.457158256,-1626.940701773,-1495.150006575
gdb_89699,OC1CC2(CC1C2)C#C,3.64878,1.19571,1.09601,1.2048,82.13,-0.2504,0.0476,0.2979,1154.4604,0.159751,-385.847341,-385.839274,-385.83833,-385.87951,32.666,-1886.201692704,-1898.0270998091,-1908.696007827,-1757.1331315481
gdb_46523,O=C1NCC2(CN2)CO1,3.76944,1.25546,1.09366,6.0233,68.96,-0.2528,0.0534,0.3062,1108.5205,0.138419,-455.15984,-455.152016,-455.151072,-455.192705,29.386,-1648.413432244,-1658.612336021,-1668.095252029,-1532.280341614
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_131466,OC1C=CC2=C1C=NN2,3.33294,1.57727,1.11965,2.893,73.46,-0.2136,-0.0328,0.1808,1018.2219,0.116078,-416.817069,-416.810173,-416.809229,-416.848308,27.084,-1570.3400174821,-1579.3447716321,-1587.64169563,-1466.8135826621
gdb_106826,CCC12CC1(CC2)OC,2.79722,1.13278,0.94942,0.7548,87.06,-0.2385,0.0903,0.3288,1380.7683,0.204335,-388.259729,-388.249764,-388.24882,-388.294755,37.047,-2144.2936343681,-2158.4822403671,-2171.523132405,-1990.2759428811
gdb_72485,CC12CCC(C1)OCO2,2.5515,1.78838,1.49086,1.8344,76.69,-0.2522,0.0769,0.3291,996.7758,0.185236,-424.248882,-424.241377,-424.240433,-424.280142,31.441,-2001.1538113961,-2015.1083565381,-2026.963256566,-1857.8878591151
gdb_74595,CC1=CC2C3C4C(C14)N23,3.53552,1.71599,1.37991,1.7392,80.27,-0.2177,0.0185,0.2362,964.1171,0.149526,-364.756633,-364.749871,-364.748927,-364.787412,28.3,-1817.3532877511,-1829.1090413571,-1839.18495337,-1694.0458867241
gdb_20121,CC(C1CC1)C1CO1,3.21521,1.51194,1.12359,1.6958,74.83,-0.2581,0.0912,0.3493,1105.4663,0.176169,-348.970577,-348.96199,-348.961046,-349.003958,31.799,-1867.038822862,-1879.4258505221,-1890.688382054,-1734.4869592471
gdb_77223,CN1C(CC1C#C)C=O,3.28819,1.11817,0.9689,1.7649,80.29,-0.2157,-0.0329,0.1828,1245.3814,0.144765,-401.891219,-401.881774,-401.88083,-401.925789,33.956,-1765.131361262,-1775.2028807121,-1785.278792725,-1643.946823182
gdb_103938,CC1(CC2(C1)CC2)CO,2.97262,1.08129,0.95438,1.4688,86.22,-0.2542,0.0689,0.3231,1357.1839,0.204529,-388.266229,-388.256528,-388.255584,-388.300601,37.591,-2148.3724428681,-2162.726711243,-2175.767603281,-1993.944360495
gdb_6600,CC12CC(CO)(C1)C2,4.95041,1.2998,1.2526,1.226,76.41,-0.2621,0.0758,0.3379,1063.4004,0.176749,-348.959029,-348.95076,-348.949816,-348.991415,31.734,-1859.79234893,-1872.3789244521,-1883.641455984,-1726.6161138601
gdb_20752,Cc1nc(on1)C#C,7.33185,1.35477,1.15165,1.3657,66.56,-0.2729,-0.0594,0.2135,973.2789,0.083045,-377.496736,-377.489689,-377.488745,-377.528073,25.182,-1273.518847847,-1279.762562397,-1286.281125889,-1192.551989086
gdb_129272,N=C1ON=C(O1)C1CO1,5.50956,1.03195,0.9172,2.7398,62.08,-0.2608,-0.0352,0.2257,1199.2125,0.088775,-489.835704,-489.828435,-489.827491,-489.868435,26.108,-1309.024562085,-1316.016894872,-1323.12782686,-1219.293285121
gdb_114871,COC1CC2COC2C1,4.11079,1.01455,0.90882,1.9599,78.48,-0.2391,0.0729,0.312,1343.7585,0.183537,-424.2073,-424.198745,-424.197801,-424.241182,32.048,-1975.060732158,-1988.35639285,-2000.2112928781,-1833.4401084751
gdb_127899,CN=C1N=NON=C1N,2.65453,1.63264,1.01772,3.7056,74.08,-0.2419,-0.0804,0.1615,1092.7593,0.099208,-466.095096,-466.086687,-466.085743,-466.128369,30.349,-1298.649328279,-1305.814226041,-1313.518154034,-1202.160406894
gdb_73191,CC12CCC1CN2C=O,2.64441,1.35049,1.16163,4.3844,80.77,-0.2352,0.028,0.2632,1156.9587,0.17104,-403.15286,-403.144155,-403.143211,-403.186697,32.58,-1928.970823617,-1941.2838052151,-1952.545709238,-1793.9553596681
gdb_66778,CC12C3C1C1C4C(C31)N24,3.29973,2.08257,1.78442,1.4368,76.44,-0.2364,0.0699,0.3064,840.6321,0.149852,-364.743319,-364.737162,-364.736217,-364.773384,26.678,-1808.998632925,-1821.1340294761,-1831.20931398,-1685.2431904721
gdb_121838,CCCCC(C)(O)CC,3.81027,0.63485,0.62261,1.3,93.14,-0.2588,0.0643,0.3231,2018.8609,0.249013,-390.711392,-390.699263,-390.698319,-390.748829,44.541,-2427.0309920071,-2443.4158795061,-2458.828755564,-2247.7843011751
gdb_20161,C1C2CN=C3OC1C23,3.74978,2.88505,2.13682,3.681,63.7,-0.2356,-0.0179,0.2177,665.7935,0.121123,-362.592821,-362.587398,-362.586453,-362.621954,22.683,-1482.074601542,-1492.0036764491,-1500.300600447,-1379.976377206
gdb_50349,O=CC1OC2COC1C2,3.26094,1.42359,1.33666,3.6263,67.43,-0.248,-0.0282,0.2198,998.6059,0.13692,-458.966102,-458.958901,-458.957957,-458.998196,27.715,-1687.7162034411,-1698.3066728341,-1707.7895888421,-1571.4594935381
gdb_102179,CCC(CC#N)C1CN1,2.05902,1.15119,0.80495,2.6094,82.97,-0.2552,0.0275,0.2827,1451.9219,0.182467,-383.259819,-383.249845,-383.248901,-383.295815,35.794,-1983.817620253,-1996.2228456741,-2008.077745702,-1843.4193841021
gdb_3843,N=C1NN=CN=C1,5.89668,2.90957,1.94825,2.0006,56.55,-0.2312,-0.0749,0.1563,598.9715,0.081622,-335.613384,-335.60807,-335.607126,-335.642453,19.766,-1089.689458788,-1096.130838673,-1102.057033669,-1016.066337854
gdb_8228,C1CN(C1)CC(=O)N,5.16646,1.13026,1.06879,3.8714,69.14,-0.2258,0.0379,0.2637,1142.168,0.15447,-381.130566,-381.122251,-381.121307,-381.163964,30.209,-1670.225017575,-1681.004367177,-1691.080906699,-1550.438569547
gdb_66722,CC12C3C4C3C1(C)C24C,1.90755,1.77023,1.7693,0.3033,86.74,-0.2091,0.0811,0.2902,1038.4463,0.18026,-349.864523,-349.855498,-349.854554,-349.897457,35.049,-2033.3167851911,-2046.3187716711,-2058.173671699,-1891.61333032
gdb_68343,CC12CC(O1)C=C2C#N,2.98304,1.51997,1.18603,3.9552,76.35,-0.2571,-0.06,0.1971,1037.3636,0.124426,-400.727404,-400.719805,-400.718861,-400.759399,29.365,-1662.678594341,-1672.131389917,-1681.02130992,-1553.249182358
gdb_3401,OC1C2OC(=N)C12,5.23097,2.44088,2.28337,2.4004,51.56,-0.256,0.0095,0.2654,607.4024,0.090176,-360.469577,-360.46378,-360.462836,-360.499053,22.068,-1172.2527004451,-1179.280173736,-1185.799364737,-1092.611768201
gdb_52004,C(C=O)C(=O)OCC=O,4.08976,0.65891,0.62574,2.205,64.84,-0.2682,-0.0455,0.2227,1716.7798,0.107787,-494.9404,-494.930614,-494.92967,-494.979333,31.542,-1535.2547342741,-1542.445359905,-1550.742283903,-1436.4044965221
gdb_114488,CCC1CC2CC(=O)C12,2.60895,1.29508,1.01398,2.7565,82.41,-0.2356,-0.0196,0.216,1258.8314,0.182029,-387.090392,-387.081554,-387.08061,-387.124497,33.546,-2038.3757627491,-2051.4944659031,-2063.349365931,-1897.1510972451
gdb_20371,c1cnn(c1)C2CC2,6.03749,1.47715,1.31155,2.3282,71.41,-0.2309,0.0227,0.2536,941.8638,0.133049,-342.785378,-342.778688,-342.777744,-342.817058,25.397,-1590.63491356,-1600.657487308,-1609.54803482,-1483.397390514
gdb_98288,CCC(=O)C(O)C1CC1,2.51282,1.09644,0.80764,2.9236,79.35,-0.257,-0.0236,0.2334,1460.8444,0.180123,-424.236073,-424.225897,-424.224953,-424.272306,36.753,-1993.116048615,-2005.394517218,-2017.2494172461,-1852.970698591
gdb_89697,CC1OC2(CC1C2)C#N,3.48777,1.2832,1.14124,5.0614,76.82,-0.262,0.0156,0.2776,1115.558,0.148492,-401.945393,-401.937639,-401.936695,-401.977424,30.546,-1799.1260338281,-1810.258670997,-1820.33458301,-1676.348250397
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_9994,N=COC(C=O)C#C,2.79978,1.4322,0.9964,1.9151,64.57,-0.2621,-0.0551,0.207,1104.7977,0.091473,-398.550724,-398.542002,-398.541057,-398.585751,28.925,-1319.32512232,-1325.406312039,-1332.517244027,-1234.04037413
gdb_85277,CC1CC(=O)C2NC12C,2.47903,1.51572,1.13153,3.6388,79.19,-0.2277,-0.0133,0.2144,1145.488,0.170892,-403.167311,-403.158605,-403.157661,-403.20028,33.782,-1938.0389561761,-1950.3513102651,-1961.613214288,-1802.4788144151
gdb_115477,CCC1=CC(OC)OC1,4.84496,0.83235,0.76603,1.3219,82.7,-0.2459,0.0147,0.2605,1574.7014,0.181394,-424.232471,-424.222674,-424.22173,-424.267964,34.961,-1990.855761197,-2003.372055711,-2015.226955739,-1850.2460545131
gdb_31249,CCc1c(ocn1)OC,2.32226,1.38832,0.95428,2.3164,75.33,-0.217,0.0127,0.2297,1268.338,0.147137,-439.112457,-439.103276,-439.102332,-439.147561,32.16,-1767.2843446411,-1777.520898958,-1787.596810971,-1646.178872695
gdb_26945,CC1=C(N=CN1)C1CN1,3.00872,1.3187,0.98725,4.7829,80.5,-0.2033,0.0269,0.2302,1205.8766,0.150131,-398.150141,-398.141817,-398.140873,-398.183638,30.766,-1766.732136721,-1777.506466251,-1787.582378264,-1644.514091318
gdb_730,Cc1c[nH]nc1,9.10398,3.38084,2.50355,2.2444,51.05,-0.2321,0.028,0.2601,508.6768,0.098771,-265.437885,-265.43239,-265.431446,-265.467001,19.376,-1180.618650433,-1187.835631442,-1194.355449952,-1103.397392893
gdb_92610,CC1CC2COCC2=C1,3.8712,1.14813,0.96676,1.5742,84.95,-0.2338,0.0152,0.249,1273.701,0.184588,-387.106129,-387.09802,-387.097076,-387.138796,31.719,-2048.2508718821,-2061.8270290971,-2073.681929125,-1906.1238484361
gdb_84064,CN1C=C(C)C(=O)C1=N,2.58593,1.54675,0.97983,4.1768,80.73,-0.2155,-0.0769,0.1386,1185.227,0.135695,-418.055562,-418.0463,-418.045356,-418.09058,32.206,-1719.653901505,-1728.951074849,-1738.433990857,-1605.127861424
gdb_114571,CCC1OC2CC12C#C,2.7813,1.18912,0.9676,0.8532,83.47,-0.2318,0.0323,0.2641,1285.8465,0.157212,-385.820747,-385.811746,-385.810802,-385.854401,34.281,-1869.513718358,-1880.7530320571,-1891.421940075,-1741.377008067
gdb_61936,CC(CC#C)NCC#N,2.13728,0.95543,0.69126,4.3699,82.57,-0.2484,0.0238,0.2722,1597.0075,0.15718,-382.04117,-382.030869,-382.029925,-382.077375,36.578,-1846.9560248261,-1857.3789493161,-1868.047857334,-1720.0598998281
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_69044,OC12CC1(NC2=O)C=O,3.12611,1.36264,1.14128,2.7702,65.45,-0.2536,-0.0503,0.2033,1040.4456,0.09893,-473.813742,-473.805531,-473.804587,-473.846636,29.943,-1443.847380771,-1451.137780333,-1458.8417083261,-1347.841013807
gdb_49945,O=CC1CC1(C#C)C#C,2.23591,1.26352,0.97897,2.6626,80.82,-0.247,-0.0362,0.2107,1223.0251,0.108342,-383.412695,-383.403539,-383.402595,-383.44667,33.623,-1614.142655718,-1621.730494546,-1630.027418544,-1512.94929936
gdb_45142,N=C1OC2CC3(CN3)C12,3.04491,1.52355,1.19188,3.9672,73.94,-0.2491,0.0251,0.2742,1045.5534,0.137185,-417.956429,-417.949114,-417.948169,-417.98841,28.714,-1657.4470518081,-1667.965985175,-1677.448273674,-1541.015266894
gdb_84353,OC1C=CC(C#C)C1O,2.13724,1.67903,1.38786,2.254,74.24,-0.2522,-0.0098,0.2424,1015.4427,0.135384,-421.793164,-421.784679,-421.783735,-421.826033,32.88,-1715.8719047621,-1725.657280108,-1735.140196116,-1600.357538006
gdb_56263,CC(=O)OCCN1CC1,5.56381,0.61434,0.57884,2.647,77.53,-0.2406,0.0181,0.2587,1928.9255,0.1688,-440.288443,-440.27828,-440.277335,-440.325872,34.776,-1877.374523601,-1888.771969568,-1900.033246082,-1744.3570483081
gdb_120256,CC1C2NC2C1CCO,3.00801,0.97313,0.85249,2.3098,82.16,-0.2246,0.0788,0.3034,1436.4599,0.19391,-404.295932,-404.286309,-404.285365,-404.330742,35.915,-2018.407171351,-2031.9212051751,-2044.369101208,-1870.631311887
gdb_115172,COC1COC(=N)C1C,2.52229,1.37653,1.05318,3.885,76.96,-0.2522,0.0329,0.2851,1213.1874,0.170764,-440.299722,-440.290474,-440.28953,-440.333916,33.845,-1884.452197612,-1896.4238143141,-1907.685718337,-1749.404730704
gdb_11668,CC1C2CC1(CO)O2,3.59176,1.6396,1.40422,2.2689,67.95,-0.2416,0.0742,0.3159,950.9356,0.152957,-384.869292,-384.861394,-384.86045,-384.901408,30.053,-1667.148340948,-1678.1899893121,-1688.266528834,-1546.9176165481
gdb_59628,CC(O)C1OCC(=N)O1,2.86216,1.28625,1.16254,2.4525,68.97,-0.2585,0.0197,0.2781,1138.018,0.147167,-476.23688,-476.228068,-476.227124,-476.270663,32.555,-1708.6850441851,-1719.152521814,-1729.228433827,-1586.4946091781
gdb_93609,CC1CNC(C#C)C1=O,2.28599,1.41719,1.18588,2.2977,77.24,-0.2263,-0.0278,0.1985,1139.7866,0.14682,-401.929744,-401.920762,-401.919817,-401.963853,33.425,-1789.3061454871,-1799.6682016041,-1809.743486108,-1667.832325758
gdb_106728,CC12OC1(CO)CC=C2,2.54311,1.53642,1.11791,1.9071,75.79,-0.2432,0.0025,0.2457,1128.5652,0.158138,-423.019223,-423.01047,-423.009526,-423.052588,33.502,-1857.3833418791,-1868.7776503011,-1879.446558319,-1728.8092578151
gdb_5437,Cc1c(nco1)C#C,3.5948,1.94952,1.27406,2.2349,68.82,-0.2282,-0.0143,0.2139,892.8313,0.095057,-361.471178,-361.46396,-361.463016,-361.502653,26.246,-1406.085144169,-1413.110734933,-1420.22229443,-1318.827507683
gdb_109296,CC1CCC=C(CO)C1,3.04917,1.00139,0.7847,1.3795,88.56,-0.2232,0.0383,0.2615,1511.3373,0.206209,-388.313739,-388.304063,-388.303119,-388.348135,36.664,-2178.1853954581,-2192.5553515581,-2205.596243596,-2023.7723733011
gdb_131923,c1cncnc1N(=O)=O,4.25023,1.31997,1.00718,3.3119,64.54,-0.287,-0.1094,0.1776,1053.4877,0.079255,-468.76833,-468.761679,-468.760735,-468.800564,23.801,-1254.818452138,-1261.310032743,-1267.827968726,-1171.40870084
gdb_93863,CC1OCC(O)C11CC1,2.00208,1.69666,1.40864,1.6365,78.3,-0.2401,0.0713,0.3113,1081.5217,0.182135,-424.216266,-424.207247,-424.206302,-424.249741,34.734,-1980.6869778521,-1993.6914743681,-2005.545746887,-1838.810958006
gdb_16755,CCC1=NC2CC2O1,4.81607,1.51724,1.41214,1.1996,68.46,-0.2373,0.0222,0.2595,948.4036,0.143115,-363.869965,-363.862697,-363.861753,-363.901883,27.376,-1655.642335924,-1666.1907622141,-1675.674305731,-1541.920762381
gdb_98736,CCC(=O)C1OC1C=O,2.97592,0.94363,0.83586,3.9386,70.84,-0.2574,-0.0578,0.1996,1424.168,0.131958,-458.963485,-458.95386,-458.952916,-458.99948,33.06,-1686.0740123881,-1695.143399965,-1704.626315973,-1572.265215094
gdb_93674,CC1COC(C)(C)C1O,2.46594,1.36988,1.18828,2.5236,81.33,-0.237,0.0623,0.2993,1206.1896,0.204095,-425.44341,-425.433299,-425.432355,-425.477812,38.739,-2122.879262234,-2136.97562441,-2150.016516448,-1968.213981459
gdb_76205,CC1(CC(C1O)(C)C)C,2.1596,1.33271,1.19208,1.4001,88.26,-0.2443,0.0636,0.3079,1268.963,0.226097,-389.496989,-389.486111,-389.485167,-389.531569,42.168,-2292.833799794,-2308.2265955641,-2322.453479612,-2125.1652775211
gdb_83238,CC1=CC2C(O)C2CC1,2.71882,1.34296,1.17127,1.8055,84.78,-0.2224,0.0147,0.2371,1172.172,0.183743,-387.095032,-387.08649,-387.085546,-387.127862,33.811,-2041.2874045091,-2054.5918503271,-2066.446750355,-1899.2626650301
gdb_133753,CCN(C)CC(F)(F)F,2.63933,0.98277,0.86268,2.3564,65.71,-0.2241,0.0787,0.3028,1395.1467,0.154149,-550.706973,-550.696942,-550.695997,-550.743066,35.51,-1713.307902988,-1723.89899989,-1734.5672803991,-1586.1432041381
gdb_110879,CCC1C2CC(O)CN12,2.29344,1.39751,1.16847,1.3393,81.23,-0.2138,0.0686,0.2824,1198.8407,0.195268,-404.328543,-404.31951,-404.318565,-404.362346,34.726,-2038.8708673501,-2052.7551314841,-2065.202400008,-1890.4631063231
gdb_63639,CC1(CN1C2CCC2)C,3.25387,0.98587,0.92126,1.0718,91.03,-0.2186,0.0807,0.2993,1442.3083,0.216312,-368.382057,-368.372199,-368.371255,-368.416892,37.593,-2208.784616825,-2223.9289190311,-2237.562807074,-2047.9095069861
gdb_67087,CC12C3CC1(OC23)C=O,2.52802,1.64427,1.37777,2.5592,72.78,-0.2411,-0.0421,0.1989,1000.8891,0.134071,-421.769133,-421.761025,-421.760081,-421.802152,30.251,-1700.7922359831,-1710.8141822221,-1720.2970982301,-1585.371995577
gdb_68898,CC12CC(=O)CC1(C)N2,2.66006,1.45628,1.10611,4.2325,79.18,-0.2357,-0.0098,0.2259,1155.8147,0.169949,-403.17272,-403.163835,-403.162891,-403.205896,34.387,-1941.4331523571,-1953.633182335,-1964.895086358,-1806.002904959
gdb_53527,CC#CCC1(C)CC1C,3.30075,0.76636,0.71326,0.0638,95.34,-0.2397,0.0633,0.303,1744.8248,0.202882,-351.130916,-351.119708,-351.118764,-351.16852,40.043,-2200.1381703141,-2213.5474101351,-2226.588302173,-2047.9942207011
gdb_38665,C1C=CC2CC3OC3C12,2.95069,1.78948,1.46237,1.7824,78.41,-0.2285,0.0307,0.2591,954.3951,0.162321,-385.897757,-385.890908,-385.889964,-385.929045,28.015,-1917.8381864481,-1930.4278995151,-1941.096807533,-1788.216789863
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_106122,COC12C3OC1C(O)C23,2.70966,1.50925,1.22849,1.0234,67.94,-0.2282,0.0689,0.2971,1058.4607,0.134539,-458.862513,-458.85442,-458.853476,-458.895254,30.614,-1622.7131736401,-1632.743905005,-1642.2268210131,-1506.8624620601
gdb_53837,C1CC1NC(=N)C(=O)N,3.87733,0.93209,0.78601,1.6615,75.02,-0.232,-0.0181,0.2138,1438.522,0.148343,-435.298156,-435.288937,-435.287993,-435.332938,33.964,-1722.937028593,-1733.149110059,-1743.225022072,-1601.269308583
gdb_70463,CC12OC1CC2CC#N,3.5461,1.02818,0.91564,4.3159,76.16,-0.2638,0.0371,0.3009,1294.824,0.146627,-401.936145,-401.927434,-401.92649,-401.969905,32.168,-1793.3228305961,-1803.854941652,-1813.930853665,-1671.630010226
gdb_114466,COC1CC2C3CC3C12,3.19809,1.33998,1.19708,0.9366,81.78,-0.2306,0.0738,0.3044,1139.4792,0.183182,-387.021043,-387.012974,-387.01203,-387.053569,32.022,-1994.8586411081,-2008.4598986831,-2020.314798711,-1852.643138893
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_54875,CC(=N)N1C=CCC1=O,2.7688,1.56007,1.01034,4.6849,76.89,-0.228,-0.0227,0.2052,1141.3327,0.136648,-418.063007,-418.054874,-418.05393,-418.095871,30.798,-1724.32570601,-1734.331337015,-1743.814253023,-1608.448011543
gdb_81424,CC12NC1C1NC2C1O,2.37849,2.01105,1.48193,3.0823,74.87,-0.2107,0.067,0.2777,955.1826,0.160798,-419.127569,-419.119865,-419.11892,-419.159157,31.307,-1764.496322154,-1776.548260008,-1787.216540517,-1634.446964431
gdb_56485,OC(C#N)C(=O)NC=O,2.91789,1.09551,0.83003,3.0477,61.49,-0.2879,-0.0668,0.2211,1274.5202,0.087372,-489.927469,-489.918564,-489.91762,-489.962279,30.261,-1366.60792547,-1372.573653533,-1379.684585521,-1278.181239717
gdb_72930,CC12CCC1C1CCC21,2.58244,1.62715,1.40739,0.1184,88.08,-0.2415,0.0803,0.3219,1078.0197,0.207435,-351.113999,-351.105983,-351.105039,-351.146115,33.224,-2189.522600561,-2204.9348491101,-2217.975741148,-2033.9348815561
gdb_940,c1ccc(cc1)N,5.63915,2.59726,1.78123,1.6318,67.3,-0.1991,0.0086,0.2077,683.6836,0.116849,-287.509315,-287.503525,-287.502581,-287.538453,23.173,-1470.197738699,-1479.007965059,-1486.71314807,-1377.485793985
gdb_57444,CC(C)(C)C1OC1C=O,2.59783,1.17618,1.07878,3.3194,79.71,-0.2581,-0.0378,0.2203,1256.7593,0.178465,-424.215802,-424.205585,-424.204641,-424.251012,37.534,-1980.3958136761,-1992.6485544101,-2004.503454438,-1839.6085219451
gdb_128658,Cn1cc(c(n1)OC)N,2.304,1.48875,0.91666,1.5723,77.74,-0.1806,0.0349,0.2156,1268.4633,0.147961,-435.270993,-435.261318,-435.260374,-435.305914,33.889,-1705.892001626,-1715.817938988,-1725.893851001,-1584.311505367
gdb_26086,CC(C)(C)c1ccc[nH]1,3.03455,1.20394,1.06515,1.7465,88.64,-0.1941,0.0503,0.2444,1258.0818,0.194285,-367.262566,-367.25308,-367.252136,-367.296466,37.022,-2134.1455588201,-2147.7461888861,-2160.194084919,-1986.0546898381
gdb_26567,NC1=C(O)OC=CC1=N,2.39339,1.87851,1.05389,3.7019,75.17,-0.1815,-0.0164,0.1651,1057.2691,0.113891,-453.971474,-453.963392,-453.962448,-454.003799,30.892,-1530.554691864,-1538.814592831,-1547.111516829,-1427.453708146
gdb_19240,NC1C2NC2C1C#N,3.22296,2.01203,1.58117,4.653,65.18,-0.2419,0.0261,0.268,827.6956,0.120904,-358.802771,-358.795676,-358.794732,-358.834054,26.915,-1452.945006253,-1461.824258603,-1470.12181011,-1351.835736101
gdb_63145,CC1(O)C2CCC1OC2,2.26993,1.95649,1.55561,1.5715,75.97,-0.2407,0.0706,0.3113,978.6831,0.184737,-424.241408,-424.233556,-424.232612,-424.273026,32.562,-1996.46380913,-2010.2006086491,-2022.055508677,-1853.422505071
gdb_132667,c1cc(c(cc1O)F)F,3.0901,1.30601,0.91802,2.0461,64.38,-0.2233,-0.0126,0.2108,1125.1865,0.088333,-505.872938,-505.865772,-505.864828,-505.904501,27.749,-1436.4779150751,-1443.536136307,-1450.647068295,-1346.8043689391
gdb_92794,CC1CN=C(CC=O)O1,4.96969,0.82661,0.75358,4.0996,74.04,-0.2498,-0.0214,0.2284,1503.3505,0.146309,-439.12115,-439.111971,-439.111027,-439.15703,31.91,-1772.7392803781,-1782.9770897131,-1793.053001726,-1652.1207554161
gdb_113903,COC1CC1CC(N)=O,3.83997,0.78337,0.70836,4.8765,76.82,-0.2336,0.0422,0.2758,1618.3944,0.169139,-440.292594,-440.282339,-440.281395,-440.328939,36.423,-1879.9793134601,-1891.3190285991,-1902.580932622,-1746.2816184111
gdb_60827,OC(C=O)C(O)C1CC1,3.58339,0.90761,0.86887,2.0556,72.65,-0.266,-0.0396,0.2265,1395.9787,0.157131,-460.152593,-460.143122,-460.142178,-460.187405,34.73,-1804.3983644461,-1815.341493897,-1826.010401915,-1676.476262233
gdb_53029,CC#CC12OC3C1NC23,4.18122,1.0127,0.90435,0.811,80.36,-0.2361,0.0153,0.2515,1314.7275,0.122898,-400.602677,-400.594615,-400.59367,-400.637421,29.523,-1584.4112792981,-1593.573538207,-1602.462830701,-1476.706889556
gdb_80594,NC(=O)N1CC2C(O)C12,2.73736,1.45398,1.37054,3.555,68.21,-0.2284,0.0411,0.2695,1013.5657,0.136548,-455.132403,-455.124046,-455.123102,-455.165576,31.791,-1631.196467811,-1641.0609092911,-1650.543825299,-1515.256649953
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_110491,OCC1C2C3C=CC1C23,3.08105,1.39913,1.29106,1.626,78.06,-0.2202,0.0116,0.2318,1055.6028,0.161069,-385.849728,-385.842249,-385.841305,-385.881778,30.133,-1887.6995566871,-1899.8939390841,-1910.562847102,-1758.55632196
gdb_88472,CN1CC1C1(C)CCC1,2.74351,1.18429,1.12045,1.3164,88.99,-0.2158,0.0802,0.296,1272.8588,0.217116,-368.368873,-368.359296,-368.358352,-368.402762,37.277,-2200.511538169,-2215.832170404,-2229.466058447,-2039.042804816
gdb_23678,c1c(nc(cn1)F)F,3.85736,1.93368,1.28801,1.1173,51.49,-0.2747,-0.0651,0.2096,800.8427,0.060907,-462.759686,-462.754119,-462.753175,-462.789643,20.673,-1108.72682683,-1114.1215217031,-1119.454093185,-1040.183391251
gdb_15358,OCC1NC1CC#N,6.20519,0.91279,0.87869,3.0367,65.68,-0.2668,0.0303,0.2971,1275.7954,0.130866,-379.900729,-379.89237,-379.891426,-379.93457,29.389,-1526.342851456,-1535.317485174,-1544.208032686,-1420.205351687
gdb_117311,CCOC(=O)NC(=O)N,4.68224,0.7475,0.65361,5.2616,68.25,-0.2589,0.0143,0.2732,1683.4001,0.134812,-492.364198,-492.354192,-492.353248,-492.400613,34.499,-1639.9740637031,-1648.803115333,-1658.286031341,-1525.8126063511
gdb_94609,CC1CCC1CC1CO1,3.60924,0.84199,0.75552,1.6231,86.14,-0.2609,0.0842,0.3451,1593.9117,0.20547,-388.260745,-388.251259,-388.250315,-388.29581,35.468,-2144.9311835121,-2159.4203663221,-2172.46125836,-1990.9379648761
gdb_60942,CC(C=O)C1C2CCC12,2.48079,1.28649,1.03512,2.7257,82.74,-0.2404,-0.0169,0.2235,1248.2511,0.181764,-387.070656,-387.061509,-387.060565,-387.105478,33.949,-2025.991245125,-2038.916047998,-2050.770948026,-1885.216503574
gdb_8224,CC(=O)OC1COC1,5.33299,1.21028,1.08264,2.1931,61.31,-0.2544,0.0064,0.2608,1092.2092,0.128855,-420.888564,-420.880156,-420.879212,-420.923225,28.196,-1542.908461547,-1551.852347324,-1560.742894836,-1437.389685652
gdb_74950,CC1=CC2CCC(C2)C1,2.81588,1.45223,1.28182,0.231,90.43,-0.2235,0.0324,0.2558,1137.3612,0.209511,-351.196804,-351.188874,-351.18793,-351.228846,32.657,-2241.483483306,-2256.9496976291,-2269.990589667,-2085.849328635
gdb_107685,OCC12CCOCC1N2,3.27192,1.21801,1.03644,1.3352,74.17,-0.2481,0.0655,0.3137,1194.8073,0.1731,-440.257509,-440.24923,-440.248286,-440.290469,32.102,-1857.9631601951,-1870.542833118,-1881.804737141,-1722.141347181
gdb_97640,CNC(C=O)C#CCO,3.16977,0.69866,0.61431,1.4055,79.32,-0.2296,-0.0356,0.1939,1819.99,0.14439,-439.035598,-439.024756,-439.023812,-439.073858,36.252,-1719.05463041,-1728.248892278,-1738.324804291,-1599.929576868
gdb_9484,CC1CCC1(O)C#C,2.94646,1.69132,1.48481,1.0306,74.23,-0.2545,0.0366,0.291,957.6928,0.15145,-347.76143,-347.752705,-347.751761,-347.794084,33.079,-1736.1398179531,-1746.6631438831,-1756.739683405,-1616.5027170671
gdb_119830,CCCC1=CCC(C)C1,3.97757,0.73118,0.65902,0.2371,96.5,-0.2231,0.0346,0.2577,1850.5421,0.228989,-352.388534,-352.378268,-352.377324,-352.424446,38.239,-2361.453163962,-2377.2306227491,-2391.457506797,-2194.876507349
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_64624,OC1(C=CC2CC12)C#N,2.93791,1.42516,1.33561,3.5797,74.03,-0.2572,-0.0217,0.2355,1012.1024,0.124669,-400.7473,-400.739536,-400.738592,-400.779354,30.168,-1675.1635134051,-1684.5127699961,-1693.402689999,-1565.7711244531
gdb_78575,CC1C2C3C(C#C)C2N13,4.9756,1.07832,1.01988,1.9816,83.52,-0.2318,0.0428,0.2747,1213.6071,0.146656,-364.678161,-364.670276,-364.669332,-364.710342,31.022,-1768.111401503,-1779.1624625021,-1789.238374515,-1645.6837680941
gdb_36327,C#CCC1CC(C1)C#C,5.39917,0.74687,0.69356,0.5243,88.42,-0.2559,0.0433,0.2993,1604.5821,0.15707,-348.67796,-348.668545,-348.667601,-348.712606,35.324,-1916.589443538,-1927.5695960201,-1938.238504038,-1789.3312458471
gdb_63252,CC1(C)OC(=N)C(=O)C1,2.64951,1.37942,1.13638,4.9252,74.75,-0.2548,-0.0655,0.1894,1140.4634,0.146006,-439.13032,-439.121506,-439.120562,-439.163938,33.293,-1778.493537908,-1788.960388028,-1799.036300041,-1656.455587588
gdb_113122,CCC1OC1(C#C)C#C,2.4585,1.18602,0.89103,1.7415,82.89,-0.2592,-0.0036,0.2555,1336.2104,0.131315,-384.599162,-384.589393,-384.588449,-384.633835,35.794,-1730.809756507,-1739.790037806,-1749.272953814,-1616.683439659
gdb_9301,CCC(C)N=COC,3.21826,1.0296,0.83283,2.731,80.46,-0.2473,0.0237,0.2711,1453.3284,0.185828,-366.267354,-366.256967,-366.256022,-366.303576,35.733,-1904.322270097,-1916.467706792,-1928.32260682,-1766.5595717461
gdb_100279,C[NH2+]C(C)(CO)C([O-])=O,1.92875,1.52198,1.06195,4.7676,70.96,-0.2469,0.0076,0.2545,1209.1714,0.170175,-477.449496,-477.439643,-477.438699,-477.48393,36.534,-1841.7608778151,-1853.352224063,-1864.6141280861,-1706.607989395
gdb_128471,COC(C)C1=NNC=N1,2.85849,1.27855,1.0103,3.1434,73.57,-0.2463,0.0035,0.2498,1210.3643,0.148453,-435.282597,-435.273657,-435.272713,-435.31776,31.664,-1713.1736160621,-1723.560772539,-1733.636684552,-1591.7449769811
gdb_95538,CC1CCC=CN1C=O,2.66187,1.36128,1.05957,3.9221,84.01,-0.2145,-0.0007,0.2138,1192.51,0.172635,-403.200837,-403.192325,-403.191381,-403.233896,32.571,-1959.07682291,-1971.5109137451,-1982.772817768,-1823.5731569591
gdb_103474,CCC1(O)C2OCC12O,2.43198,1.48654,1.12535,1.9459,71.2,-0.219,0.0492,0.2682,1142.4754,0.156774,-460.10646,-460.097211,-460.096267,-460.140056,35.219,-1775.4494917491,-1786.5319281981,-1797.2008362161,-1646.764338592
gdb_124551,Cc1nc(no1)C(C)C,3.92985,1.03778,0.87514,1.572,77.92,-0.2751,-0.0128,0.2623,1377.1626,0.15821,-419.237191,-419.22775,-419.226806,-419.27221,33.607,-1833.285113752,-1844.2470684731,-1854.9159764911,-1705.388739408
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_75874,CC1C(=O)NC=CC1=O,2.26782,1.86562,1.05144,3.8811,73.41,-0.2457,-0.06,0.1857,1079.1574,0.125114,-437.963764,-437.955705,-437.954761,-437.996724,30.073,-1674.3207688181,-1683.484282745,-1692.374202748,-1565.240879348
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_20462,C1c2c(n[nH]n2)CN1,4.92431,2.07197,1.49955,0.9067,62.15,-0.2356,-0.0084,0.2272,785.565,0.112324,-374.889521,-374.883524,-374.88258,-374.919738,22.689,-1358.777240659,-1367.456317638,-1375.16087314,-1263.37641988
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_90282,CC1CC2=CC(=O)OC12,3.33209,1.38416,1.23098,5.1139,75.22,-0.2646,-0.0439,0.2207,1050.9512,0.136753,-421.849154,-421.841642,-421.840698,-421.881091,29.114,-1751.0061336721,-1761.4020752751,-1770.884991283,-1634.9069285281
gdb_121048,CCOC1CCC(=O)O1,3.12396,1.00735,0.87972,3.6838,72.37,-0.2644,0.0136,0.278,1388.6026,0.158954,-460.219075,-460.210093,-460.209149,-460.253943,32.284,-1846.1164177841,-1857.3663991361,-1868.035307154,-1718.229456075
gdb_3062,CCC#CC1CO1,11.12109,0.98167,0.96411,2.098,67.62,-0.2459,0.0276,0.2735,1214.2296,0.123638,-308.468418,-308.460507,-308.459562,-308.503255,26.693,-1456.462821707,-1464.8306542221,-1473.128205729,-1360.6936531451
gdb_115057,COC1CC=CC1CO,2.24185,1.32242,0.90743,1.4452,80.62,-0.2349,0.0302,0.2651,1330.8314,0.181967,-424.217911,-424.208345,-424.207401,-424.252579,35.089,-1981.7192301571,-1994.3804792501,-2006.235379278,-1840.5918285481
gdb_78387,OC1C2C1N1CC(O)C21,2.89272,1.47296,1.24472,2.2644,70.96,-0.213,0.054,0.2671,1045.5447,0.147729,-438.987952,-438.980136,-438.979192,-439.019857,31.123,-1689.1563365961,-1700.249440698,-1710.325352711,-1566.0434633591
gdb_12762,CC12CC1CN2C=O,3.60593,1.70905,1.39576,4.2535,70.38,-0.2321,0.0251,0.2572,929.1845,0.142005,-363.854441,-363.846768,-363.845823,-363.886494,28.499,-1645.9008862081,-1656.1951713531,-1665.678087361,-1532.2640263801
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_67041,CC12C3CCC1(O)CN23,2.12892,2.02703,1.55973,2.3049,77.63,-0.2155,0.0673,0.2828,980.6345,0.171525,-403.120553,-403.112352,-403.111408,-403.152604,32.732,-1908.697890354,-1921.3271364881,-1932.589040511,-1772.5616953311
gdb_66074,CC1(CNC1C=O)C#N,2.12913,1.46139,1.15227,4.4024,73.05,-0.2537,-0.0461,0.2076,1123.6373,0.134631,-418.003106,-417.993988,-417.993044,-418.037586,32.437,-1686.737289401,-1696.1248240411,-1705.607740049,-1571.873649478
gdb_109971,CCC1C(C)CC1C#N,1.79917,1.50435,1.11637,3.9694,85.7,-0.2946,0.0315,0.3261,1256.0055,0.194044,-367.231061,-367.221252,-367.220308,-367.265776,36.36,-2114.3758877751,-2127.7738324341,-2140.221728467,-1966.7964386281
gdb_21595,c1c(c(n[nH]1)CO)N,3.43208,1.89422,1.29461,2.9391,63.67,-0.1939,0.0242,0.2181,904.9757,0.121444,-395.988821,-395.981281,-395.980337,-396.020463,28.374,-1433.01720294,-1441.616586276,-1449.914137783,-1331.877184847
gdb_29184,Cc1cc(=O)[nH]cc1N,3.05685,1.35313,0.945,5.241,81.06,-0.1885,-0.0281,0.1604,1197.4375,0.137884,-418.081087,-418.072806,-418.071862,-418.113558,32.043,-1735.6710687301,-1745.5838284031,-1755.0667444111,-1619.5467632261
gdb_85281,CC1NC(=O)C2CC12O,2.48993,1.56466,1.16185,4.5158,72.21,-0.2376,0.0258,0.2634,1087.1241,0.147802,-439.117907,-439.109457,-439.108513,-439.150551,32.765,-1770.704268691,-1781.399532087,-1791.4754441,-1648.055124605
gdb_10702,CN(C)C1(CC1)C=O,2.39831,2.02946,1.58542,2.325,72.71,-0.206,-0.0174,0.1887,935.3129,0.163422,-365.046096,-365.037233,-365.036289,-365.078906,32.712,-1765.823503689,-1777.1481586121,-1787.817694139,-1639.290706402
gdb_74390,CC1=CC2(C)C3OC2C13,3.22792,1.52384,1.18063,1.9924,80.75,-0.2207,0.0028,0.2235,1090.7228,0.15812,-385.825574,-385.817671,-385.816727,-385.857426,31.727,-1872.5427043011,-1884.4710228821,-1895.1399309,-1743.275222792
gdb_123066,CCCCCN=COC,4.49439,0.46537,0.42841,2.9101,91.14,-0.2412,0.0282,0.2694,2599.0369,0.214801,-405.548339,-405.536564,-405.53562,-405.587139,39.97,-2176.4522156,-2190.3929555441,-2204.026843587,-2017.809155274
gdb_23190,ON=C1CC2OC12C#C,2.67294,1.36028,0.98249,1.875,74.09,-0.2499,-0.0137,0.2363,1152.4019,0.097967,-436.557557,-436.549403,-436.548459,-436.590314,30.714,-1419.764840369,-1427.091635453,-1434.795563446,-1323.928528344
gdb_13647,CC1NC1C#CC#N,5.66229,0.91849,0.83461,6.0393,78.09,-0.269,-0.0444,0.2246,1311.03,0.107083,-341.547969,-341.540015,-341.539071,-341.580846,28.071,-1442.001249293,-1449.453546177,-1457.158101679,-1348.885816292
gdb_45679,O=C1CN=C2NC=NC12,3.17821,1.742,1.1879,3.5015,67.82,-0.2391,-0.0321,0.207,959.7919,0.103504,-432.892888,-432.88629,-432.885346,-432.924002,25.503,-1469.312951009,-1477.615522588,-1485.319450581,-1372.085451531
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_15071,CCC(C=O)N1CC1,2.27173,1.85555,1.10354,2.5286,72.5,-0.2451,-0.0239,0.2212,1097.9873,0.163489,-365.038906,-365.0299,-365.028956,-365.073246,31.897,-1761.3117139791,-1772.546635115,-1783.216170642,-1635.739005462
gdb_31188,c1nc(c(o1)CO)C=O,1.99483,1.73475,0.94753,4.9504,66.56,-0.2505,-0.0547,0.1959,1145.3587,0.100914,-473.851572,-473.843559,-473.842614,-473.884933,28.163,-1467.5860462411,-1475.000692585,-1482.703993069,-1371.87272598
gdb_43561,O=C1CC(C#C)C1C#N,2.02867,1.65418,1.06839,4.9505,72.51,-0.272,-0.0526,0.2194,1100.8537,0.098702,-399.528275,-399.51981,-399.518865,-399.562238,30.459,-1538.0659745941,-1545.198241888,-1552.901542372,-1443.2424620951
gdb_98772,COC(=O)C1CN2CC12,4.11793,1.01091,1.00113,2.3564,72.0,-0.2392,0.0041,0.2433,1263.0689,0.14771,-439.065011,-439.056415,-439.055471,-439.099449,30.886,-1737.5115526271,-1748.1151997091,-1758.191111722,-1615.988159687
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_66057,CC1(CCC1C#N)C=O,2.53765,1.22945,1.10394,2.2409,76.94,-0.2652,-0.0423,0.2228,1175.9081,0.146118,-401.968127,-401.958902,-401.957958,-402.00265,33.156,-1813.391823434,-1823.6013948641,-1833.677306877,-1692.1777924311
gdb_55263,CC1=CC(CC1)C(N)=O,3.25327,1.01304,0.89444,3.3233,82.71,-0.2255,0.0189,0.2444,1380.31,0.170833,-403.209266,-403.199548,-403.198604,-403.244779,35.063,-1964.3660962711,-1976.0434112521,-1987.305315275,-1830.4023374061
gdb_111706,CCC1C2OCC12C#N,2.74014,1.18247,0.9516,3.2584,78.25,-0.2622,0.0087,0.2709,1273.79,0.147412,-401.922505,-401.913839,-401.912895,-401.956248,31.842,-1784.7636078361,-1795.323956797,-1805.39986881,-1663.060119813
gdb_33226,c1cnc([nH]1)OCCO,5.46345,0.81759,0.7454,2.7606,71.0,-0.207,0.0456,0.2525,1491.8299,0.137121,-455.170606,-455.161995,-455.161051,-455.205152,31.093,-1655.1691941381,-1664.874248332,-1674.35716434,-1540.090946137
gdb_125195,Cc1c2c(n[nH]1)CCN2,3.11254,1.54429,1.05991,1.969,79.61,-0.1912,0.0253,0.2165,1124.9248,0.151109,-398.147479,-398.139473,-398.138528,-398.180147,30.195,-1765.061707763,-1776.0355851551,-1786.110869659,-1642.323457399
gdb_60290,CC(C)OC=NCC#N,3.34966,0.7237,0.66226,2.3874,80.68,-0.2637,0.0072,0.2709,1745.9324,0.156533,-419.224685,-419.214267,-419.213323,-419.261556,35.992,-1825.4374861981,-1835.786364626,-1846.455272644,-1698.703258522
gdb_85939,CC1CC(C)(C)OC1C,2.43457,1.2839,1.09173,1.3812,88.45,-0.2358,0.0753,0.3111,1305.5777,0.227547,-389.522681,-389.512388,-389.511444,-389.557225,40.019,-2308.955761022,-2324.7156495571,-2338.942533605,-2141.2646484251
gdb_116706,COC=NC1CC1C#C,2.57806,1.07954,0.81221,2.5412,82.21,-0.2268,0.0133,0.2401,1420.5644,0.14455,-401.887061,-401.877159,-401.876215,-401.922874,34.9,-1762.52217884,-1772.3069266771,-1782.38283869,-1642.117634447
gdb_83942,OC1C2CCOC1C2=O,2.41675,1.73378,1.53964,1.8375,67.21,-0.2418,-0.0376,0.2042,940.4002,0.137442,-458.95408,-458.946788,-458.945844,-458.985569,29.039,-1680.1722902431,-1690.7056563171,-1700.1885723251,-1563.535937395
gdb_129741,NC1=C(OC=N)ON=C1,3.31492,1.18045,0.88323,1.5869,69.26,-0.2164,-0.0162,0.2002,1230.562,0.100983,-469.976802,-469.968497,-469.967553,-470.010784,29.171,-1385.293888472,-1392.5246746791,-1400.228602672,-1289.610061134
gdb_34471,N#CC12OCC3OC1C23,3.81387,1.52969,1.29213,4.5672,66.03,-0.2448,-0.0004,0.2444,937.3715,0.101831,-436.638222,-436.631693,-436.630749,-436.669171,25.547,-1470.382853854,-1478.729351063,-1486.433279056,-1373.412005557
gdb_129402,c1n[nH]c(=O)n1C(=N)N,2.92926,1.66545,1.06376,1.4108,64.78,-0.2381,-0.0088,0.2293,1032.3111,0.103688,-466.2411,-466.233512,-466.232568,-466.273336,28.654,-1390.268152315,-1397.948234966,-1405.652162959,-1293.128504097
gdb_23807,c1cnoc(=O)c1F,3.42891,2.36438,1.39942,4.7386,52.55,-0.2772,-0.0916,0.1857,762.171,0.05984,-458.556856,-458.550897,-458.549953,-458.587195,21.752,-1090.279944757,-1095.4286561021,-1100.761227584,-1021.941077112
gdb_25495,c1cnccc1CC=O,4.282,0.95895,0.85476,1.8816,78.75,-0.2567,-0.0448,0.2119,1314.8839,0.125596,-400.816315,-400.808514,-400.80757,-400.85053,28.016,-1718.47104704,-1727.7970857981,-1736.687005801,-1610.434705037
gdb_84749,CC1N=CNC(=N)C1O,2.56132,1.58857,1.17356,2.6796,76.28,-0.2395,-0.0123,0.2271,1084.3749,0.149223,-435.288741,-435.280219,-435.279275,-435.321686,32.484,-1717.029031358,-1727.678486597,-1737.75439861,-1594.208577315
gdb_17740,C1OC11C2C3CN2C13,6.40982,1.73162,1.65411,3.2711,65.88,-0.2353,0.0692,0.3045,795.2316,0.119436,-362.524232,-362.518395,-362.517451,-362.553944,23.542,-1439.034386741,-1448.703672922,-1457.001224429,-1337.299490116
gdb_106786,CC12CC=CC1(CO)N2,2.66737,1.52452,1.15372,0.8717,79.67,-0.2218,0.0138,0.2356,1119.0184,0.17113,-403.130522,-403.121744,-403.1208,-403.163589,34.122,-1914.9535275751,-1927.2207010161,-1938.482605039,-1779.4548816961
gdb_64069,CC1(O)CCC(=O)C1=O,2.46756,1.52975,1.19293,3.1822,68.35,-0.2393,-0.0989,0.1404,1070.8043,0.133869,-459.001737,-458.992924,-458.99198,-459.035134,32.959,-1710.0774866561,-1719.656411541,-1729.139327549,-1594.6384209801
gdb_102101,CCC(C=O)C1CC1C,2.18011,1.13189,0.85077,2.5989,86.73,-0.2405,-0.017,0.2235,1471.866,0.203164,-388.295766,-388.284996,-388.284051,-388.332529,38.486,-2166.9071762011,-2180.590637455,-2193.630901984,-2013.9794678471
gdb_42469,C1CC1CCC(=O)C#N,4.61273,0.66145,0.60541,3.7733,78.17,-0.2873,-0.084,0.2033,1788.9176,0.145879,-401.958954,-401.949463,-401.948519,-401.994972,33.214,-1807.6356833771,-1817.6783374131,-1827.754249426,-1687.359778329
gdb_119621,COCC12CCCC1O2,4.11233,0.95995,0.87094,2.3245,79.32,-0.2527,0.0825,0.3352,1417.5327,0.182474,-424.215826,-424.206868,-424.205924,-424.249877,33.368,-1980.4108738921,-1993.4536484571,-2005.308548485,-1838.8962992301
gdb_7787,CC1CCNC(=O)N1,3.25452,1.83122,1.23308,4.2369,68.87,-0.2344,0.0597,0.2941,984.0066,0.156577,-381.184301,-381.17648,-381.175536,-381.216444,29.573,-1703.94421369,-1715.0335527381,-1725.11009226,-1583.3702418671
gdb_9636,CC1(OC1CO)C#C,4.39885,1.20171,1.07569,1.7842,67.94,-0.2594,0.0217,0.281,1109.5694,0.12711,-383.679355,-383.670445,-383.6695,-383.712923,32.091,-1548.303783929,-1556.933287697,-1565.8232077,-1442.355164369
gdb_51269,O=CNC1=NC2CC2O1,4.65059,1.11031,0.96289,4.2393,68.7,-0.2388,-0.0139,0.2249,1180.685,0.113642,-453.961336,-453.953894,-453.952949,-453.994005,27.634,-1524.193005622,-1532.854512349,-1541.150808838,-1421.307885
gdb_117516,CCOC(C#C)C(C)=O,2.25954,1.0944,0.81214,3.2665,79.32,-0.2449,-0.0194,0.2255,1473.5212,0.153745,-422.997779,-422.986788,-422.985844,-423.035403,37.651,-1843.9270388831,-1853.9169821631,-1864.585890181,-1718.0255156501
gdb_110190,COC1C(CC1=O)C=O,2.50674,1.20451,0.88938,1.8346,71.69,-0.2376,-0.0361,0.2015,1289.9475,0.132533,-458.962077,-458.952723,-458.951779,-458.99724,32.332,-1685.1904797161,-1694.4299222321,-1703.91283824,-1570.859594934
gdb_41283,C1OC23CC4C(C2)OC134,2.89673,2.11183,1.88393,1.8064,70.18,-0.2298,0.0616,0.2914,816.6317,0.137942,-421.722508,-421.71654,-421.715596,-421.752392,25.949,-1671.5346288581,-1682.8994443571,-1692.382360365,-1554.1471477371
gdb_40535,C1NC1C1=CC2CC2C1,4.46731,1.03249,0.96412,1.3306,86.56,-0.2114,0.0211,0.2325,1289.3016,0.173331,-365.983533,-365.975786,-365.974842,-366.016101,30.807,-1959.392459937,-1972.3072226661,-1983.569126689,-1823.836710739
gdb_115771,CCC1OCC1OC=N,2.60172,1.01946,0.78874,3.0033,78.32,-0.2548,0.0165,0.2713,1481.3576,0.169464,-440.263563,-440.253764,-440.25282,-440.300191,34.131,-1861.762099681,-1873.387958924,-1884.649862947,-1728.241989679
gdb_97130,CN=C1OCC1CC=O,2.54845,1.05197,0.77673,2.9901,75.88,-0.2482,-0.0245,0.2237,1441.288,0.14566,-439.085678,-439.076054,-439.07511,-439.121729,32.609,-1750.48028113,-1760.43884896,-1770.514760973,-1629.969060207
gdb_25908,CC(=O)n1ccc(c1)N,4.15664,1.07923,0.86232,2.7805,80.4,-0.1925,-0.022,0.1706,1302.9825,0.136595,-418.069955,-418.061314,-418.06037,-418.103239,32.445,-1728.685638542,-1738.3724949751,-1747.855410983,-1613.071497855
gdb_128945,C(C#N)Nc1nnon1,7.80074,0.77166,0.70776,1.2334,61.77,-0.2763,-0.0761,0.2002,1427.5413,0.077522,-464.928484,-464.920766,-464.919822,-464.962126,26.374,-1194.441418685,-1200.262819678,-1206.780755661,-1111.555009893
gdb_80763,CC1C2CC(CC=O)N12,2.68662,1.27653,1.06766,3.3151,78.95,-0.2304,-0.0197,0.2107,1199.0494,0.170159,-403.106587,-403.097686,-403.096742,-403.14096,33.114,-1899.9340996601,-1912.1240894941,-1923.385993517,-1765.2549805351
gdb_51982,C(C=O)OC(=N)NC=O,7.1678,0.6245,0.57653,3.6079,66.44,-0.2608,-0.0516,0.2092,1771.4296,0.109587,-491.105402,-491.095721,-491.094777,-491.142513,31.674,-1477.9198644531,-1485.17575102,-1493.472675018,-1377.566115137
gdb_26161,CC(O)C1=C(N)OC=C1,2.6293,1.43526,0.96798,1.5307,75.14,-0.1812,0.0352,0.2165,1198.3943,0.14787,-439.11278,-439.103956,-439.103011,-439.146129,33.88,-1767.487030048,-1777.9476050781,-1788.022889582,-1645.2802798071
gdb_55760,CC(=O)CC12CCC1O2,3.4682,1.09307,0.96257,2.4939,76.11,-0.2385,-0.0137,0.2248,1274.2734,0.157033,-423.012577,-423.003521,-423.002576,-423.047595,33.059,-1853.2129170651,-1864.41709026,-1875.085370769,-1725.6761053781
gdb_133552,FC(F)(F)C12CC(C1)O2,3.01706,1.33289,1.32606,2.9179,54.46,-0.2575,0.0676,0.325,979.6806,0.097007,-568.120229,-568.112866,-568.111922,-568.152935,27.539,-1358.076940615,-1365.8994678091,-1373.6033958021,-1262.266356459
gdb_90932,CC1CC2C3OC1C23C,2.94261,1.41633,1.40041,1.7956,81.23,-0.2205,0.0822,0.3027,1085.2692,0.183336,-387.069866,-387.06171,-387.060766,-387.102081,32.529,-2025.495513015,-2039.0421773071,-2050.897077335,-1883.0848555011
gdb_119206,CCOC1(CC1O)C#N,1.85944,1.40053,0.93459,3.6098,74.1,-0.2664,0.0081,0.2745,1302.43,0.144936,-439.069252,-439.05949,-439.058545,-439.104322,35.019,-1740.1728182961,-1750.044789884,-1760.120074388,-1619.0460110441
gdb_112384,COC1CC(=O)NC1=O,3.28958,1.2111,0.92106,1.7539,67.18,-0.2508,-0.0261,0.2248,1216.5137,0.124364,-475.091845,-475.083408,-475.082463,-475.125839,30.199,-1618.0168962841,-1626.9425843,-1635.831876794,-1509.329827448
gdb_36708,C#CCOC1CN=CO1,5.09305,0.82528,0.78534,2.0587,71.86,-0.2622,0.0161,0.2783,1434.4897,0.1234,-437.852396,-437.843943,-437.842999,-437.886677,30.181,-1604.4363465061,-1613.3526218871,-1622.24254189,-1496.1853964251
gdb_82919,CC1C2N1CC1NC21C,2.89387,1.39883,1.17039,2.2223,82.68,-0.2173,0.0741,0.2915,1163.6524,0.183496,-383.234668,-383.226293,-383.225349,-383.267001,33.397,-1968.035141394,-1981.4437537061,-1993.298653734,-1825.338339776
gdb_23289,ON=C1CC2CC1C2O,3.98152,1.08575,1.03545,0.7234,75.89,-0.2337,0.0179,0.2516,1189.2528,0.148385,-439.027378,-439.019508,-439.018564,-439.059482,31.417,-1713.89650643,-1724.955725046,-1735.031637059,-1590.9085074841
gdb_24356,c1c2c(co1)OCCN2,3.54935,1.58371,1.13213,2.6663,70.84,-0.196,0.0261,0.222,1021.3139,0.127792,-437.89513,-437.88835,-437.887406,-437.926242,27.216,-1631.2523161121,-1641.2184140501,-1650.108334053,-1521.0127900101
gdb_27353,Cc1cc(=O)cc(o1)O,2.01339,1.79536,0.9547,5.8291,72.04,-0.2268,-0.0253,0.2016,1160.1665,0.112241,-457.826648,-457.818631,-457.817687,-457.859161,30.065,-1600.5501832691,-1608.85149983,-1617.148423828,-1497.927361409
gdb_20622,Cc1cnoc1C#N,3.43419,2.00749,1.27695,4.3533,64.01,-0.2795,-0.0684,0.2111,872.2148,0.084283,-377.531802,-377.524859,-377.523915,-377.563399,24.24,-1295.5230784411,-1301.832053927,-1308.350617419,-1214.71937202
gdb_10742,CC(N)(C#N)C1CN1,2.52794,1.93006,1.5756,2.4886,68.01,-0.2579,0.0202,0.2781,907.9181,0.142315,-360.022822,-360.014268,-360.013324,-360.055466,31.573,-1590.686369298,-1600.427191505,-1609.910735022,-1477.060177123
gdb_71087,CC12CN3C(C1)C(=O)C23,3.00599,1.6082,1.42739,3.6098,75.32,-0.2428,-0.021,0.2218,978.4297,0.148918,-401.911412,-401.904276,-401.903332,-401.942662,29.007,-1777.802650499,-1789.32308823,-1799.399000243,-1654.534782539
gdb_113019,COC1CN(C=O)C=C1,4.79784,0.88594,0.81844,3.8034,79.41,-0.2218,-0.0121,0.2098,1415.4595,0.147616,-439.105877,-439.097051,-439.096107,-439.140237,31.491,-1763.1553354211,-1773.614655433,-1783.690567446,-1641.582996779
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_16206,N=C1OCOC11CC1,3.15807,2.40718,1.56712,1.7547,62.63,-0.2523,0.0181,0.2704,807.6239,0.119777,-399.796346,-399.789551,-399.788606,-399.827394,25.699,-1473.112518004,-1482.180023054,-1490.476947052,-1371.959949731
gdb_120035,CCOC1C(C)OC1C,2.35541,1.13899,0.89782,2.2405,82.81,-0.2419,0.0769,0.3188,1430.1575,0.203217,-425.414772,-425.404187,-425.403242,-425.451074,38.034,-2104.9086594921,-2118.707582402,-2131.747846931,-1951.435645817
gdb_14956,C1CCN(CC1)C=O,3.90044,1.54121,1.222,3.9533,73.35,-0.2367,0.0334,0.2701,1014.9529,0.168576,-365.112825,-365.105424,-365.10448,-365.144676,28.332,-1807.69655175,-1819.9386248311,-1830.608160358,-1680.561973332
gdb_46266,O=C1COC11CC2NC12,3.06974,1.51073,1.24337,2.6487,69.83,-0.2327,-0.0312,0.2014,1015.9127,0.123714,-437.824295,-437.816825,-437.815881,-437.856553,28.456,-1586.8027160971,-1596.335832825,-1605.225752828,-1477.282315309
gdb_91313,OC1CN2CC(C#C)C12,2.80726,1.5161,1.16625,1.8163,77.52,-0.2166,0.0473,0.2639,1077.1717,0.147038,-401.851806,-401.843394,-401.84245,-401.884922,32.181,-1740.399349045,-1751.119085292,-1761.194997305,-1618.302412879
gdb_88039,CC1OC11CNC1C#N,2.43307,1.34603,1.05567,3.8065,73.25,-0.2606,0.0076,0.2682,1178.3975,0.135221,-417.975353,-417.966694,-417.96575,-418.008961,31.606,-1669.322032124,-1678.9975933951,-1688.480509403,-1553.9112043531
gdb_77695,CC1C2(CC2)OC1(C)C,2.42307,1.3784,1.17246,1.6056,85.82,-0.2201,0.0814,0.3015,1222.0781,0.203006,-388.276641,-388.266707,-388.265763,-388.311078,38.43,-2154.906066576,-2169.1141253541,-2182.155017392,-2000.5187722881
gdb_18202,N#CC1CCC2OC12,4.40188,1.6789,1.39311,5.0854,64.46,-0.2806,0.0323,0.3128,876.2305,0.120743,-362.672407,-362.665775,-362.664831,-362.703341,25.089,-1532.015532816,-1541.185949342,-1549.483500849,-1431.047452189
gdb_18471,CC1CC2C(CO)N12,3.33753,1.55221,1.33519,0.3256,71.12,-0.2263,0.0697,0.296,1001.3188,0.165593,-365.003019,-364.994823,-364.993879,-365.035483,30.913,-1738.7922984961,-1750.5355019221,-1761.205037449,-1612.0423830951
gdb_80108,CN1C2C=CCC12C#C,2.72953,1.49159,1.25601,1.6639,84.33,-0.2287,-0.0001,0.2286,1071.2542,0.146703,-364.754175,-364.745906,-364.744961,-364.786502,32.529,-1815.810870629,-1826.620968172,-1836.696252676,-1693.474853534
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_18724,CC1OCCC2OC12,3.15675,2.24426,1.51642,2.2407,67.44,-0.2539,0.084,0.3379,869.7949,0.154867,-384.931668,-384.924485,-384.923541,-384.962863,27.884,-1706.2898423321,-1717.780159631,-1727.856699153,-1585.481182143
gdb_103557,CC1C(=O)CC1(C)CO,2.59217,1.16243,0.99538,3.6868,79.06,-0.2347,-0.0129,0.2219,1286.0556,0.179494,-424.23767,-424.227468,-424.226524,-424.272695,37.622,-1994.1181804881,-2006.380333857,-2018.235233885,-1853.214799592
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_2430,CC12CC3CC1N23,5.45213,2.82377,2.40274,1.6544,63.69,-0.2367,0.0929,0.3297,625.3227,0.138325,-288.590006,-288.584129,-288.583185,-288.619206,23.365,-1520.4894475041,-1531.0221860691,-1539.91336109,-1414.4454465761
gdb_46491,C1CC12C=CC(=O)CO2,4.11451,1.21799,1.04014,3.7401,78.82,-0.2327,-0.055,0.1777,1142.1273,0.136223,-421.835549,-421.827948,-421.827004,-421.867699,29.713,-1742.4688737271,-1752.808967029,-1762.291883037,-1626.503328
gdb_84305,OC1C=CC(=O)C1C#N,2.19825,1.80131,1.13079,4.2874,68.17,-0.2696,-0.0789,0.1907,1028.8074,0.101045,-436.721455,-436.713561,-436.712617,-436.754451,28.818,-1522.6123104511,-1530.102257875,-1537.806185868,-1426.9259730771
gdb_14730,CCOCC#CCO,7.70307,0.5813,0.56558,1.2644,75.67,-0.2495,0.0317,0.2811,1975.7683,0.150496,-384.888945,-384.878752,-384.877808,-384.925815,33.648,-1679.480775325,-1689.082290534,-1699.158830056,-1562.233228711
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_51799,O=CCC1OCC2OC12,4.30183,0.98248,0.87285,3.8413,69.2,-0.2457,-0.0196,0.2261,1295.3173,0.13495,-458.950075,-458.941913,-458.940968,-458.984095,29.337,-1677.6591166981,-1687.646549942,-1697.128838441,-1562.6109891291
gdb_53301,CC#CC1NC1CC#C,3.30581,0.75752,0.65179,1.6442,88.91,-0.2362,0.0377,0.2739,1724.8385,0.144988,-364.726963,-364.716822,-364.715878,-364.763791,35.517,-1798.735095721,-1808.370496416,-1818.446408429,-1679.2234966351
gdb_46509,C1CC2(CC2)NCC1=O,3.5694,1.20846,1.03908,2.5326,79.26,-0.2141,-0.0149,0.1992,1190.7349,0.172727,-403.158926,-403.150823,-403.149879,-403.191597,32.082,-1932.7772932111,-1945.4680352271,-1956.72993925,-1797.0301537681
gdb_99435,CCC(C#N)C#CC#N,3.27703,0.72829,0.61337,4.9405,84.39,-0.304,-0.0604,0.2436,1725.2963,0.111528,-379.67167,-379.662196,-379.661252,-379.706936,32.474,-1615.776689154,-1623.1643526111,-1631.461276609,-1515.033256749
gdb_130552,C#CC(=O)c1nnon1,3.81798,1.25932,0.94697,3.1291,61.53,-0.303,-0.1146,0.1884,1091.6504,0.051695,-467.509432,-467.502043,-467.501099,-467.542251,25.496,-1092.7002469701,-1096.9516204451,-1102.2835644181,-1023.028550209
gdb_9746,CCC1(C)CC=CC1,3.55723,1.47542,1.39903,0.1426,82.17,-0.2342,0.0313,0.2656,1042.6584,0.200566,-313.092561,-313.084009,-313.083065,-313.125078,33.389,-2079.918113567,-2094.104837039,-2106.553360581,-1933.709144076
gdb_33147,Cc1ccn(c1)CCO,4.61779,0.77973,0.71271,1.8399,83.35,-0.1976,0.0474,0.245,1623.2211,0.170887,-403.180369,-403.17067,-403.169725,-403.215883,34.782,-1946.232968698,-1957.92220635,-1969.1834828641,-1812.2698373421
gdb_107456,CC1(C)CC2NC12CO,2.48979,1.32493,1.16184,1.2033,81.77,-0.2203,0.0567,0.277,1201.6054,0.193027,-404.306006,-404.296219,-404.295275,-404.34019,37.339,-2024.7286970171,-2038.1398193651,-2050.587715398,-1876.5600169191
gdb_115351,COC1COC(C)C1O,2.44006,1.38694,1.11658,1.8814,73.98,-0.2438,0.0638,0.3075,1191.221,0.182108,-461.353677,-461.344155,-461.343211,-461.388386,35.333,-1930.2377642881,-1942.925996268,-1954.780896296,-1788.880066876
gdb_109605,CCC1C(C)C1(C)C#N,2.32288,1.06511,0.95558,4.5598,88.07,-0.2707,0.0407,0.3114,1403.6715,0.192408,-367.231292,-367.220572,-367.219628,-367.267091,38.623,-2114.5208423541,-2127.3471263141,-2139.795022347,-1967.6216129631
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_55469,NC(=O)C1COCCN1,3.33618,1.10794,0.96991,2.2452,72.48,-0.2079,0.0203,0.2283,1253.1068,0.1615,-456.369689,-456.361025,-456.360081,-456.403415,32.685,-1779.752948471,-1791.201850176,-1801.870758194,-1650.789181318
gdb_104961,CNC1(CC1)C(=O)C#N,2.1226,1.6004,1.06843,3.4258,74.65,-0.2434,-0.0848,0.1586,1142.6565,0.13435,-418.003605,-417.994213,-417.993269,-418.038158,33.616,-1687.050416392,-1696.2660135661,-1705.748929574,-1572.232584626
gdb_115304,CC1CCC(CO)C1=O,2.64764,1.2632,0.97532,3.6969,78.0,-0.2461,-0.0295,0.2166,1274.8548,0.183026,-424.266313,-424.257175,-424.256231,-424.300447,34.524,-2012.0919207751,-2025.0217437201,-2036.8766437481,-1870.6294293601
gdb_37946,C1CC2C3OC2C3C=C1,3.1442,1.65823,1.27921,2.0922,79.92,-0.2332,0.0064,0.2396,1011.595,0.162071,-385.824961,-385.818128,-385.817184,-385.855963,28.381,-1872.158041284,-1884.7577944951,-1895.426702513,-1742.357177125
gdb_76840,CC1C(O)C2CC(=O)N12,2.28824,1.80986,1.38958,4.1011,71.76,-0.2334,0.0032,0.2367,996.3298,0.147242,-439.074013,-439.06567,-439.064726,-439.106898,31.735,-1743.1603886451,-1753.9227955041,-1763.998707517,-1620.662474228
gdb_21571,NC1=CC(=O)ON=N1,4.24449,1.92976,1.32688,6.2519,58.03,-0.255,-0.0891,0.1659,822.0447,0.071642,-430.704396,-430.697649,-430.696705,-430.735289,24.745,-1118.54734268,-1124.089502168,-1130.015069655,-1043.423220218
gdb_87625,CC1NC11C=CCC1C,2.38059,1.4605,1.10826,1.6469,88.33,-0.2216,0.0219,0.2435,1214.8217,0.194762,-367.209219,-367.200229,-367.199285,-367.242574,35.137,-2100.669836197,-2114.581710727,-2127.02960676,-1952.23697481
gdb_19690,CCC1C2C3OC1C23,4.69741,1.61665,1.50721,1.6404,70.08,-0.2294,0.0746,0.304,911.7537,0.154253,-347.736695,-347.729712,-347.728768,-347.767968,27.367,-1720.618382838,-1732.2348294461,-1742.311368968,-1600.1146920231
gdb_119324,CCCC12C3C4C1N4C23,4.84643,0.95249,0.92123,2.061,81.69,-0.2085,0.0692,0.2777,1362.2051,0.170401,-365.892367,-365.884161,-365.883217,-365.925659,31.518,-1902.184974443,-1914.8117105411,-1926.073614564,-1767.0835417611
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_108496,OCC12CCC1CC=C2,2.55575,1.47078,1.17768,1.5662,82.9,-0.2361,0.0173,0.2535,1138.5503,0.183819,-387.088167,-387.079717,-387.078773,-387.121272,32.993,-2036.979555224,-2050.3417318701,-2062.196631898,-1895.12738072
gdb_100611,OCC(O)C(=O)NC=O,2.49989,1.14789,0.81291,5.2889,64.08,-0.26,-0.0398,0.2201,1332.6015,0.122836,-512.200292,-512.190985,-512.190041,-512.234962,32.864,-1549.3925120441,-1557.771639721,-1566.661559724,-1440.8736156201
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_92584,OC1CC2COC=NC12,2.9535,1.56772,1.26373,3.1444,72.17,-0.2382,0.0267,0.265,1020.5074,0.149711,-439.07717,-439.069517,-439.068573,-439.109405,29.577,-1745.1414345581,-1756.336822627,-1766.41273464,-1622.235639291
gdb_34886,N#CC1C2NC2C11CN1,2.27587,1.7664,1.21433,4.0989,73.33,-0.2484,0.0192,0.2675,1027.3633,0.12557,-396.858351,-396.850814,-396.84987,-396.890519,28.888,-1583.973905525,-1593.4649791501,-1602.354899153,-1474.292862433
gdb_2945,CCC1COCO1,6.06879,1.80561,1.52,1.3458,60.01,-0.2521,0.088,0.34,835.8032,0.14901,-346.857871,-346.850571,-346.849627,-346.889986,25.768,-1563.829611607,-1574.3573301,-1583.841501126,-1452.7253781031
gdb_100941,CCC(O)C(CC)CC,2.13637,0.98778,0.75348,1.3943,92.32,-0.2593,0.0708,0.3301,1679.9298,0.249727,-390.704124,-390.692052,-390.691108,-390.741684,44.055,-2422.470256595,-2438.890912107,-2454.303788165,-2243.30074937
gdb_105527,CCC1(CCC1)C1CO1,1.90216,1.56798,1.07681,1.7316,84.77,-0.2605,0.0806,0.341,1254.7182,0.205331,-388.261798,-388.252329,-388.251385,-388.296132,35.945,-2145.5919504891,-2160.0918009521,-2173.13269299,-1991.1400227741
gdb_68806,CC12CC1(O)C(O2)C#N,2.8907,1.33514,1.10995,4.0029,70.23,-0.2526,-0.002,0.2506,1112.7987,0.122188,-437.851325,-437.842687,-437.841743,-437.884432,32.096,-1603.764284367,-1612.564470583,-1621.4543905861,-1494.77663872
gdb_61481,CC(NC(C)C#N)C#N,2.55168,0.92349,0.86534,5.1363,77.22,-0.2685,0.0023,0.2708,1432.7259,0.146235,-398.145524,-398.135414,-398.134469,-398.181388,35.522,-1763.8349276681,-1773.4885261241,-1783.563810628,-1643.1021960681
gdb_659,C1CCOCC1,4.66273,4.48592,2.58971,1.3202,56.25,-0.2429,0.0894,0.3324,545.362,0.146029,-271.646263,-271.640803,-271.639858,-271.67485,21.275,-1471.567590846,-1482.361373155,-1491.252548176,-1367.632647667
gdb_110309,CC12CC(O)C1C2CO,2.35622,1.46866,1.07975,3.4375,78.77,-0.2356,0.0617,0.2973,1192.1229,0.182232,-424.194531,-424.185313,-424.184369,-424.22793,35.7,-1967.0480697371,-1979.927691962,-1991.78259199,-1825.124359207
gdb_20436,c1nc2n(n1)CCC2,4.79151,2.16306,1.54088,3.7191,65.55,-0.2483,0.0194,0.2677,790.6695,0.124049,-358.883099,-358.877178,-358.876233,-358.913257,22.43,-1503.351549205,-1512.967497121,-1521.264421119,-1401.536331428
gdb_123883,c1nc(no1)N2CCC2,5.19156,1.10694,0.93842,2.161,71.75,-0.2217,-0.0093,0.2124,1203.7829,0.126668,-434.04731,-434.039925,-434.038981,-434.079993,26.679,-1565.871525893,-1575.457353377,-1584.34727338,-1456.257626264
gdb_81303,OC1C2CC1C(=O)CN2,2.63505,1.57914,1.23567,3.4544,71.07,-0.2183,-0.0138,0.2045,1038.5535,0.149326,-439.076334,-439.068539,-439.067594,-439.108574,30.538,-1744.616837034,-1755.723118825,-1765.798403329,-1621.7141793121
gdb_52254,O=CNCC1OC2CC12,5.28492,0.80919,0.76904,3.6325,73.77,-0.2469,0.0321,0.279,1473.9507,0.147878,-439.062358,-439.053948,-439.053004,-439.096746,30.818,-1735.84677125,-1746.567135006,-1756.643047019,-1614.29200286
gdb_3972,CC(=NO)CC(=NO)C,3.51536,0.80412,0.74369,0.227,79.11,-0.2435,-0.0062,0.2373,1551.2606,0.155061,-456.274359,-456.263447,-456.262503,-456.31175,38.018,-1719.9325155011,-1729.970776974,-1740.6396849921,-1593.2685688331
gdb_66707,CC12C3C4C1C2(C#N)N34,2.80721,1.73479,1.30424,5.1569,74.26,-0.2419,-0.0096,0.2323,967.9947,0.112201,-379.564635,-379.557339,-379.556395,-379.596328,27.969,-1548.6112633391,-1557.3656413981,-1565.662565396,-1445.6257412771
gdb_76738,CC1C(O)C2(C)CC12C,1.97471,1.7271,1.13083,1.3298,86.23,-0.2365,0.0703,0.3068,1207.1565,0.20362,-388.27732,-388.267022,-388.266078,-388.311641,39.032,-2155.332145187,-2169.311790689,-2182.352682727,-2000.872059855
gdb_8725,CC(C#C)C(=O)C#N,4.11375,1.37838,1.11791,3.2983,65.41,-0.2856,-0.0922,0.1934,1012.0611,0.092285,-361.444727,-361.436131,-361.435187,-361.47837,29.528,-1389.4869036101,-1395.6477869721,-1402.759346469,-1303.589706636
gdb_82029,CC1C2CC2C1(O)C=O,2.6032,1.41138,1.22925,2.4382,76.24,-0.2617,-0.0353,0.2264,1103.5103,0.157787,-423.011223,-423.002472,-423.001528,-423.044435,33.446,-1852.363269879,-1863.7588333191,-1874.427741337,-1723.6931769381
gdb_64150,CC1(O)CCC(C1)C=O,3.21089,1.04107,0.973,4.2448,79.14,-0.2385,-0.0099,0.2286,1310.0907,0.181367,-424.257999,-424.248546,-424.247602,-424.292496,35.723,-2006.8748109491,-2019.6069685591,-2031.461868587,-1865.6401053011
gdb_12114,CC1(CC1)C1(C)CO1,2.91938,1.87294,1.59569,1.7451,74.08,-0.2611,0.0916,0.3526,933.1193,0.175349,-348.98092,-348.972313,-348.971369,-349.013518,33.017,-1873.5291484491,-1885.9036259291,-1897.166157461,-1740.485945287
gdb_37363,C1C2CCOC1C1OC21,2.83603,1.84871,1.6061,1.7366,72.18,-0.2399,0.083,0.3229,910.2587,0.163328,-423.017933,-423.011481,-423.010537,-423.048341,27.554,-1856.5738552691,-1869.4120619,-1880.080969918,-1726.144227092
gdb_32595,CCn1cc(nc1C)N,2.66818,1.25496,0.91951,3.0517,83.6,-0.1747,0.0407,0.2154,1323.3375,0.171636,-399.379169,-399.369447,-399.368503,-399.413983,35.592,-1910.106648059,-1921.780825495,-1933.042729518,-1775.344070237
gdb_81287,CC1C2CC1C(=O)CN2,2.56067,1.56069,1.22979,2.8385,78.38,-0.2153,-0.0081,0.2072,1092.0455,0.17285,-403.153143,-403.145025,-403.14408,-403.185803,31.779,-1929.1484086641,-1941.8297380451,-1953.091014559,-1793.3943666221
gdb_112936,CC(=O)C1CC(CO)C1,4.0537,0.77821,0.72867,2.642,79.66,-0.242,-0.0136,0.2284,1611.1819,0.180661,-424.234277,-424.224145,-424.223201,-424.270792,36.173,-1991.9890424511,-2004.2951214501,-2016.150021478,-1852.020649965
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_213,Cn1ccnc1,9.19623,3.61466,2.63799,3.9054,51.11,-0.2216,0.0324,0.2541,488.8221,0.098859,-265.44727,-265.441887,-265.440943,-265.476219,18.783,-1186.507822398,-1193.795084415,-1200.314902925,-1109.181770855
gdb_99111,CNC(=O)CC1(C)CO1,2.75588,1.07792,0.94774,2.9733,76.34,-0.2393,0.0323,0.2716,1342.4997,0.16903,-440.306203,-440.29601,-440.295066,-440.34225,36.121,-1888.519083441,-1899.897704138,-1911.159608161,-1754.63439071
gdb_33125,CCCc1cocc1C,2.9863,0.99071,0.79359,1.0295,85.11,-0.213,0.0283,0.2413,1500.8571,0.182181,-387.133831,-387.12421,-387.123266,-387.168983,35.066,-2065.6341262,-2078.2614898071,-2090.116389835,-1925.0664626191
gdb_128789,Cn1c(cnn1)COC,3.4156,1.03851,0.80857,5.7617,75.43,-0.2451,0.0064,0.2515,1400.9247,0.147365,-435.251,-435.241733,-435.240789,-435.286265,31.684,-1693.346214189,-1703.528175223,-1713.604087236,-1571.981581026
gdb_55515,CC(=O)NC(=O)C(=O)N,3.4758,1.00101,0.78097,2.8624,65.07,-0.2489,-0.0612,0.1877,1382.4071,0.111202,-491.1811,-491.171608,-491.170664,-491.216489,32.754,-1525.4210407351,-1532.795526503,-1541.092450501,-1423.9867209211
gdb_115878,CCC1OCC2CC12O,2.50809,1.39331,1.06832,1.2492,78.3,-0.25,0.0701,0.3201,1215.585,0.182163,-424.221204,-424.21217,-424.211226,-424.25469,34.755,-1983.7856172941,-1996.7807011751,-2008.635601203,-1841.916500047
gdb_83932,OC1C2COCC12C=O,2.68001,1.42772,1.22987,2.7331,69.48,-0.2481,-0.0268,0.2213,1054.709,0.136326,-458.95751,-458.949656,-458.948712,-458.989917,29.854,-1682.3246461131,-1692.505352129,-1701.988268137,-1566.264346527
gdb_83529,OC1C2COC1C1OC21,2.89533,1.78071,1.61847,1.9023,65.02,-0.2551,0.0719,0.327,884.6072,0.138532,-458.93339,-458.926886,-458.925942,-458.963883,27.311,-1667.1891290331,-1678.2169721991,-1687.6998882071,-1549.9277772211
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_21065,Cn1ncc(=O)nn1,5.85347,1.6947,1.32523,5.3236,61.89,-0.2392,-0.0802,0.159,851.6899,0.083936,-410.797815,-410.790998,-410.790053,-410.829531,23.8,-1164.897667456,-1171.284454058,-1177.802390041,-1083.552420768
gdb_38345,C1C2OC1C21CCOC1,3.77644,1.36019,1.15537,2.4791,74.53,-0.2404,0.0774,0.3178,1082.7785,0.160608,-422.952101,-422.944807,-422.943863,-422.984328,28.933,-1815.2636827811,-1827.5735268341,-1838.242434852,-1685.9754934751
gdb_33591,C#CC12C3C4NC1C4N23,4.05018,1.52798,1.38107,1.9516,75.53,-0.2273,0.0182,0.2455,931.8004,0.113755,-379.526392,-379.519984,-379.51904,-379.557018,26.459,-1524.613436652,-1533.9250427031,-1542.221966701,-1420.9583624871
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_28441,Cc1ccc(c(n1)O)O,3.16545,1.38094,0.96723,0.6705,76.42,-0.2109,-0.0122,0.1987,1169.5533,0.125111,-437.967923,-437.959813,-437.958869,-438.000519,30.993,-1676.9305787491,-1686.062089717,-1694.95200972,-1567.622276003
gdb_96743,CN=C(C#N)NCC#C,3.29734,0.83612,0.67283,2.5437,81.95,-0.2474,-0.0421,0.2053,1595.857,0.121606,-396.900161,-396.88998,-396.889036,-396.936222,34.92,-1610.210056815,-1618.041996644,-1626.931916647,-1502.97190626
gdb_24299,C1C2NC2C2=CN=CN12,4.11999,1.59008,1.24842,4.8414,74.55,-0.2132,0.0248,0.2381,963.6446,0.129449,-396.94044,-396.93423,-396.933286,-396.970992,25.142,-1635.4854918261,-1645.8092698941,-1654.699189897,-1524.7903941901
gdb_62576,CC1(C)C2C1C1CC2O1,3.42248,1.44618,1.28282,1.6496,82.35,-0.2428,0.0822,0.325,1080.9435,0.183293,-387.043311,-387.035431,-387.034487,-387.075082,32.356,-2008.8320115201,-2022.5518682961,-2034.406768324,-1866.1427400101
gdb_2167,OC1CCCC1=O,3.76965,2.8961,1.75351,2.7236,56.55,-0.2511,-0.0276,0.2234,706.8248,0.125666,-345.687671,-345.681103,-345.680159,-345.718144,24.687,-1457.3701997211,-1466.580149314,-1474.87832833,-1358.606558211
gdb_2683,CCCN=COC,7.89908,1.01069,0.91643,2.8928,68.61,-0.2421,0.0279,0.27,1281.9666,0.158042,-326.971392,-326.962327,-326.961383,-327.005753,30.223,-1622.794122301,-1633.102840153,-1643.180007184,-1506.3617098781
gdb_99351,COC(=O)CNCC#C,5.24442,0.66455,0.62703,2.1296,75.41,-0.2334,0.0091,0.2425,1766.7649,0.144869,-439.065511,-439.055094,-439.05415,-439.102472,35.584,-1737.8253071271,-1747.28626032,-1757.362172333,-1617.885119394
gdb_129845,c1c(onc1NC=O)N,4.06007,1.07106,0.84809,1.5304,68.14,-0.2194,-0.0091,0.2103,1257.2948,0.102118,-470.027951,-470.020047,-470.019103,-470.060702,29.12,-1417.390346313,-1424.872763629,-1432.576691622,-1320.934055396
gdb_84419,OC1C=CN(C=O)C1=N,3.29216,1.27826,0.96503,0.9873,71.42,-0.2435,-0.0383,0.2052,1151.086,0.112778,-453.972259,-453.964106,-453.963162,-454.005592,29.746,-1531.0472864291,-1539.262634257,-1547.559558255,-1428.578831783
gdb_63373,CC1(CC(C=C1)(C)C)C,2.66679,1.19841,1.12186,0.0764,94.54,-0.2366,0.0291,0.2656,1307.7006,0.227371,-352.386081,-352.375844,-352.374899,-352.420482,40.32,-2359.913884385,-2375.7095409331,-2389.935797472,-2192.389061673
gdb_28607,c1c([nH]c(n1)N2CC2)O,5.35698,1.01339,0.90618,1.6627,72.84,-0.1887,0.0466,0.2354,1255.9044,0.125728,-434.067018,-434.059011,-434.058067,-434.100333,29.863,-1578.238473265,-1587.433990151,-1596.323910154,-1469.021159324
gdb_16093,C#CC12CC1CC=C2,4.40405,1.70111,1.4725,0.9732,76.8,-0.2253,0.0134,0.2387,884.3174,0.130823,-309.433989,-309.42706,-309.426115,-309.464696,27.775,-1667.686116161,-1677.559970276,-1686.449890279,-1560.454240696
gdb_76541,OC1C(O)C11NCC1=O,2.74547,1.25818,1.18089,2.3717,67.77,-0.2252,-0.0239,0.2013,1103.7585,0.122826,-474.975592,-474.967069,-474.966125,-475.008906,31.615,-1545.0670925071,-1553.938814749,-1562.828734752,-1435.9533175511
gdb_101488,OCC(O)C1CCCC1,3.34293,0.90833,0.76785,2.4923,81.35,-0.2542,0.0633,0.3175,1533.7007,0.206978,-425.438586,-425.429,-425.428056,-425.473801,36.301,-2119.852158818,-2134.277963219,-2147.3188552571,-1965.69704286
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_84477,CN1C=NC2(CC12)C=O,3.64182,1.22942,1.0941,4.5313,75.77,-0.2192,-0.0214,0.1978,1136.382,0.135636,-418.011318,-418.002952,-418.002007,-418.044728,30.502,-1691.890393309,-1701.749814717,-1711.232103216,-1576.355318756
gdb_59294,CN(C)C1C=CCC1=O,2.44517,1.53219,1.0317,2.5545,81.95,-0.2102,-0.0193,0.1909,1196.2402,0.17013,-403.156007,-403.146954,-403.14601,-403.190089,33.86,-1930.94559444,-1943.0402029061,-1954.302106929,-1796.083870196
gdb_14792,CCCCOCCC,11.31851,0.53039,0.51805,0.8453,84.18,-0.2475,0.0906,0.3381,2247.3252,0.221405,-351.412879,-351.401976,-351.401032,-351.449857,37.486,-2143.902068752,-2158.389996544,-2172.024512096,-1986.8654314661
gdb_119706,CCCC12COC1C2C,3.00084,0.93948,0.84016,1.8393,86.0,-0.2274,0.0749,0.3023,1519.2664,0.204638,-388.256515,-388.246671,-388.245727,-388.291574,36.613,-2142.276820442,-2156.5413550301,-2169.582247068,-1988.2798367521
gdb_84316,CC1C=CC(=O)N2CC12,2.72424,1.61404,1.20675,4.5565,78.24,-0.242,-0.0412,0.2008,1058.3945,0.149036,-401.960032,-401.952146,-401.951202,-401.99318,30.231,-1808.3121380791,-1819.3619440601,-1829.437856073,-1686.2352822011
gdb_3488,C1C2OC3C1OC23,5.03366,3.65976,3.17342,0.28,51.68,-0.2448,0.068,0.3127,497.444,0.103936,-344.393241,-344.388768,-344.387823,-344.421219,18.624,-1272.955344765,-1281.702820225,-1288.814379722,-1185.997030072
gdb_96250,CC1CCC=CCOC1,2.23075,1.47015,1.01823,1.3116,86.9,-0.2361,0.0096,0.2457,1264.4659,0.207599,-388.28871,-388.279874,-388.27893,-388.321721,35.053,-2162.479472697,-2177.3765363571,-2190.417428395,-2007.1973505751
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_57223,[NH3+]C1(CC1)C(O)C([O-])=O,2.58949,1.23491,1.16431,5.0172,68.11,-0.2453,0.0153,0.2606,1151.2405,0.147245,-476.234914,-476.225873,-476.224929,-476.268989,33.955,-1707.4513614911,-1717.775139559,-1727.8510515721,-1585.444159112
gdb_120254,CC1C2CC2C1CCO,2.94612,0.96441,0.8431,1.5116,85.32,-0.2513,0.0784,0.3297,1467.0835,0.205388,-388.256123,-388.246378,-388.245433,-388.290981,36.686,-2142.0308369141,-2156.3574948931,-2169.397759422,-1987.9077239151
gdb_73765,CC1=C(C)C(=O)C2OC12,2.14541,1.91301,1.09911,3.7134,75.95,-0.2396,-0.0604,0.1792,1096.7832,0.134321,-421.842346,-421.833634,-421.83269,-421.876074,31.56,-1746.7340524001,-1756.3769832031,-1765.8598992111,-1631.7587158751
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_49326,O=CC1C(=O)CC11CC1,2.10555,1.66982,1.06826,2.535,74.57,-0.2495,-0.0439,0.2056,1126.423,0.133414,-421.824599,-421.816046,-421.815102,-421.859111,31.254,-1735.597650177,-1745.340354911,-1754.823270919,-1621.114280708
gdb_60987,CC(C=O)C1NC1C#N,2.47594,1.1423,0.89812,4.512,73.72,-0.2608,-0.0338,0.227,1296.7883,0.134285,-418.000931,-417.991588,-417.990644,-418.036018,32.732,-1685.372457326,-1694.618802441,-1704.101718449,-1570.889715366
gdb_70123,CC12CC1C=CC=CC2,2.52375,1.66559,1.21535,0.2987,90.46,-0.2131,-0.0177,0.1953,1104.5919,0.184272,-349.960565,-349.952481,-349.951537,-349.992552,32.966,-2093.584004569,-2107.1764770181,-2119.031377046,-1951.286298675
gdb_100264,CCC(C)(CC)C(=O)N,1.9086,1.28729,1.15467,3.246,84.71,-0.2384,0.0343,0.2727,1302.2141,0.214754,-405.596656,-405.584971,-405.584027,-405.634002,42.539,-2206.7715679531,-2220.7687837071,-2234.40267175,-2047.2161095411
gdb_10531,COCC1(CO)CO1,2.83385,1.56318,1.15093,2.3821,64.62,-0.255,0.0667,0.3217,1077.1499,0.151807,-422.032815,-422.023858,-422.022914,-422.066643,31.759,-1633.0846423921,-1643.4611312161,-1653.537670738,-1513.6721897281
gdb_78130,CC1C2C1C(=N)N2C=O,2.52888,1.47215,1.24996,4.707,75.78,-0.2532,-0.0213,0.2318,1070.169,0.135705,-418.002588,-417.994233,-417.993289,-418.035833,30.766,-1686.412239739,-1696.2785637461,-1705.761479754,-1570.7736262011
gdb_11482,C#CC(=O)CC1CC1,3.32612,1.43208,1.08586,2.9241,71.25,-0.257,-0.057,0.2,1078.8727,0.128484,-346.567157,-346.558754,-346.557809,-346.601267,29.957,-1614.57438191,-1623.52266025,-1632.412580253,-1509.2218959001
gdb_131794,c1c(c(n[nH]1)CCO)O,3.02769,1.3023,0.96365,2.0673,71.06,-0.1964,0.0319,0.2282,1186.7758,0.137746,-455.161116,-455.152779,-455.151835,-455.194284,31.555,-1649.214133728,-1659.091125388,-1668.574041396,-1533.271178325
gdb_122616,C1CN(C1=O)CCCO,3.82492,0.68921,0.62478,3.4732,78.28,-0.2402,0.0389,0.2792,1789.3735,0.1704,-440.301824,-440.29191,-440.290966,-440.338275,34.459,-1885.7712215301,-1897.324917238,-1908.586821261,-1752.140042435
gdb_120032,CCCC1C(O)CC1O,2.78296,0.95539,0.87128,2.5147,82.27,-0.2458,0.0597,0.3055,1488.2493,0.204848,-425.416562,-425.406439,-425.405495,-425.451963,38.016,-2106.0319006021,-2120.12073267,-2133.161624708,-1951.993501318
gdb_15820,C1CC1C(=O)CCO,6.34375,0.90428,0.85227,1.1914,69.53,-0.2447,-0.0103,0.2344,1358.0427,0.152337,-384.944341,-384.935407,-384.934463,-384.978763,31.444,-1714.2422638891,-1724.6338129291,-1734.710352451,-1595.458575243
gdb_127985,CN=c1oc(no1)C#N,6.86519,0.92996,0.82319,2.5232,67.16,-0.2713,-0.0907,0.1806,1293.4979,0.076343,-468.779706,-468.771671,-468.770727,-468.813343,27.171,-1261.956994522,-1267.5801026711,-1274.0980386541,-1179.427638351
gdb_7514,CC1CC1(C)CC#N,4.69746,1.16221,1.09408,4.1128,75.93,-0.2817,0.0336,0.3152,1145.9408,0.164265,-327.941205,-327.932187,-327.931243,-327.974667,32.941,-1836.6793099331,-1847.9073284701,-1858.576863997,-1710.8116721861
gdb_103420,CCC1(C)C(O)C2CN12,2.28191,1.4986,1.2924,1.8924,81.57,-0.2316,0.0623,0.2939,1138.4591,0.192849,-404.305651,-404.296045,-404.295101,-404.339358,37.047,-2024.5059313221,-2038.0306327991,-2050.478528832,-1876.0379294311
gdb_39073,C1C2CN=COC1C=C2,2.37953,2.17918,1.57671,2.1776,76.19,-0.2346,0.0033,0.2379,906.3307,0.151464,-401.964728,-401.957997,-401.957053,-401.995582,27.573,-1811.258920343,-1823.033499219,-1833.109411232,-1687.742558819
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_34677,N#CC1C2C1C1CC2C1,4.98781,1.07882,1.07605,4.7406,80.9,-0.2799,0.0287,0.3086,1157.6113,0.151013,-364.789308,-364.782533,-364.781589,-364.820421,27.909,-1837.857144326,-1849.6047403151,-1859.680652328,-1714.759331305
gdb_65800,CC1(NC=CC1=O)C=O,2.1781,1.70507,1.39177,2.923,72.3,-0.2327,-0.0506,0.1821,998.29,0.123624,-437.933672,-437.925318,-437.924374,-437.966617,30.821,-1655.43776799,-1664.4161667621,-1673.306086765,-1546.348465885
gdb_130341,NC1CN2C1=NOC2=O,3.76843,1.33248,1.05294,5.6132,64.1,-0.2538,-0.0108,0.243,1074.4728,0.102519,-469.974307,-469.966898,-469.965954,-470.006667,27.225,-1383.728253517,-1391.521287788,-1399.225215781,-1287.026606581
gdb_9621,CC1(CO)CC1C=O,4.44163,1.1082,1.05939,3.1474,70.27,-0.245,-0.0173,0.2277,1152.696,0.151405,-384.935471,-384.926417,-384.925472,-384.969111,32.502,-1708.6762590591,-1718.992507019,-1729.068419032,-1589.401858375
gdb_53776,CC(=O)C(=O)C#CC=O,4.13213,0.7243,0.63498,2.6312,72.64,-0.2672,-0.1164,0.1508,1658.4259,0.084288,-456.558694,-456.548853,-456.547909,-456.595593,31.468,-1432.7492565971,-1438.128891254,-1445.239823242,-1346.2496509831
gdb_47699,C1CNC(=O)CC(=O)N1,2.1824,1.67874,1.04506,6.1619,70.12,-0.2426,0.0104,0.253,1118.57,0.138648,-455.213465,-455.205308,-455.204364,-455.24687,30.335,-1682.063602369,-1692.0535456491,-1701.5364616571,-1566.269366599
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_98488,CCC(=O)C1(CN1)C#C,2.3394,1.34149,0.92803,2.2643,79.66,-0.2525,-0.0285,0.2241,1280.9755,0.14495,-401.911833,-401.902227,-401.901283,-401.946581,35.029,-1778.0668317881,-1788.037322289,-1798.113234302,-1656.99399031
gdb_59598,CC(O)C1OC=NC1C,2.56775,1.40306,0.99991,2.1626,74.99,-0.2456,0.0226,0.2682,1213.7677,0.170442,-440.302879,-440.293519,-440.292574,-440.337092,34.759,-1886.4332435251,-1898.334579219,-1909.595855733,-1751.397699288
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_53875,CC(=O)C(=O)COC=O,4.43695,0.81172,0.70897,4.1272,64.04,-0.2622,-0.1066,0.1557,1508.4331,0.107983,-494.943676,-494.933887,-494.932943,-494.980117,32.301,-1537.3104537581,-1544.499196862,-1552.79612086,-1436.896463578
gdb_21959,C(CO)c1nnon1,7.06973,1.0637,0.98647,2.3369,55.71,-0.2871,-0.0734,0.2136,1108.8661,0.094864,-431.857319,-431.84997,-431.849026,-431.890141,25.142,-1214.1652815731,-1221.106786131,-1228.218345628,-1126.8806622
gdb_36945,C1CC1OC1CCOC1,4.10524,0.9191,0.82519,1.3215,78.92,-0.2387,0.0754,0.314,1447.6353,0.182956,-424.201077,-424.192262,-424.191318,-424.236607,32.594,-1971.1557436511,-1984.2882520031,-1996.143152031,-1830.5692548
gdb_28833,c1cc(=O)nccc1N,3.31793,1.35453,1.02425,6.9879,81.26,-0.2266,-0.064,0.1627,1113.6467,0.114479,-416.850129,-416.842541,-416.841597,-416.882199,29.224,-1591.085465022,-1599.655982944,-1607.952906942,-1488.080490181
gdb_22178,CC1(C)C(O)CC1=NO,2.44939,1.22247,1.00132,1.4635,79.45,-0.2409,0.0092,0.2502,1265.9205,0.167565,-440.236196,-440.22599,-440.225046,-440.270883,37.933,-1844.5890608781,-1855.9595239581,-1867.2214279811,-1709.8509559071
gdb_69999,CC12OC1C1OCC2O1,3.14712,1.72982,1.62853,2.1542,65.58,-0.2532,0.0687,0.3219,898.1328,0.137043,-458.934009,-458.927205,-458.926261,-458.964882,27.681,-1667.5775571041,-1678.4171475701,-1687.9000635781,-1550.5546587121
gdb_21158,CNc1c(cn[nH]1)N,3.204,1.90874,1.22942,2.5689,68.13,-0.1866,0.0466,0.2332,963.9421,0.133141,-376.103608,-376.095503,-376.094559,-376.136168,29.335,-1492.776140028,-1501.909533523,-1510.800081035,-1385.474611064
gdb_92391,CC1OC2CCC12C#N,2.21511,1.60123,1.25647,3.2131,76.46,-0.2632,0.0103,0.2735,1079.425,0.14764,-401.937395,-401.929061,-401.928117,-401.970558,31.28,-1794.107216846,-1804.875898795,-1814.951810808,-1672.039773603
gdb_32832,Cc1cc(oc1)CCO,5.54651,0.73671,0.68721,1.3801,79.88,-0.2102,0.0252,0.2354,1659.4868,0.158657,-423.058958,-423.0495,-423.048556,-423.094066,33.817,-1882.3174119941,-1893.2693265711,-1903.938234589,-1754.837076117
gdb_71171,CC12CC3C(C13)C2C#C,2.5616,1.62547,1.32256,0.857,84.72,-0.244,0.0458,0.2899,1047.9719,0.158685,-348.676657,-348.668629,-348.667685,-348.708738,32.388,-1915.771799311,-1927.6223067761,-1938.291214794,-1786.904041035
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_14739,CC#CCOCCO,5.28861,0.7096,0.64831,2.3019,74.52,-0.2498,0.0336,0.2834,1730.8165,0.151007,-384.897967,-384.887908,-384.886964,-384.9353,33.302,-1685.1421615231,-1694.827762938,-1704.90430246,-1568.185151576
gdb_120223,CCOC1C2CCC1O2,3.64452,1.02541,0.98468,1.8621,78.42,-0.2431,0.0801,0.3232,1326.2469,0.183196,-424.203211,-424.194671,-424.193727,-424.237108,32.334,-1972.4948478571,-1985.7999211841,-1997.654821212,-1830.883636809
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_74214,CC1=CC(=O)CCCN1,2.25777,1.53838,1.01532,3.1468,83.42,-0.2336,-0.0448,0.1888,1208.7944,0.17213,-403.173415,-403.164682,-403.163738,-403.206889,33.288,-1941.869271112,-1954.1646824581,-1965.426586481,-1806.626021396
gdb_131238,c1c(cn(n1)C2CC2)O,4.31529,1.0392,0.89783,3.4833,76.45,-0.2057,0.023,0.2286,1284.3115,0.136976,-417.998099,-417.990012,-417.989068,-418.031775,30.425,-1683.595351838,-1693.629848257,-1703.112764265,-1568.227194679
gdb_60350,CC(C)CNC(C)C#N,3.26135,0.68711,0.63372,4.395,87.69,-0.24,0.03,0.2701,1867.375,0.203952,-384.48436,-384.473153,-384.472208,-384.521602,40.07,-2124.376498708,-2137.7851110201,-2150.825375549,-1971.389176999
gdb_1905,CC12CC1C(=N)O2,5.71776,2.33501,1.97675,3.0639,59.57,-0.2574,0.0223,0.2797,677.5116,0.113328,-324.555249,-324.548951,-324.548007,-324.585094,23.995,-1362.3458843421,-1370.836708621,-1378.541891632,-1269.8215648191
gdb_99898,CCC(N)(C#N)C1CO1,2.27071,1.30713,1.1572,4.5561,75.29,-0.2636,0.0245,0.2881,1191.5753,0.15769,-419.188712,-419.178796,-419.177852,-419.223442,35.889,-1802.864104941,-1813.527992887,-1824.196900905,-1674.786380496
gdb_113088,CCC1CC(CO)C=C1,4.66568,0.75578,0.69713,1.3498,88.53,-0.2333,0.0279,0.2612,1699.1655,0.205715,-388.303993,-388.294073,-388.293129,-388.339326,36.819,-2172.0696927441,-2186.2865366481,-2199.327428686,-2018.2446465201
gdb_41818,C1CC2OC1CCCO2,2.40655,1.91969,1.43974,1.3344,77.03,-0.2427,0.0833,0.3259,1000.6804,0.186575,-424.251193,-424.24388,-424.242936,-424.282674,30.094,-2002.6039846951,-2016.679011565,-2028.533911593,-1859.476711903
gdb_128577,COc1cc(no1)CO,5.31735,0.88463,0.77922,1.3425,69.43,-0.2255,0.0088,0.2343,1427.0759,0.123172,-475.000678,-474.991731,-474.990787,-475.03526,31.154,-1560.8087832811,-1569.414441707,-1578.30436171,-1452.4906897371
gdb_43161,O=C1C2COC1C2C#N,2.83196,1.5416,1.25629,4.2779,66.38,-0.2535,-0.0469,0.2066,982.8814,0.101586,-436.673503,-436.666405,-436.665461,-436.705269,26.695,-1492.5219988831,-1500.511443471,-1508.215371464,-1396.063825439
gdb_31944,c1c([nH]c(n1)C=O)CO,6.48443,0.82948,0.74251,7.4806,75.86,-0.2362,-0.0553,0.1809,1433.155,0.112775,-453.980156,-453.971683,-453.970739,-454.014322,29.58,-1536.0027250021,-1544.01726995,-1552.314193948,-1434.056985353
gdb_115609,OCC1OCC1(O)CO,3.41573,0.99822,0.91401,4.0915,67.48,-0.2461,0.046,0.2921,1316.248,0.157572,-497.263505,-497.253842,-497.252898,-497.298244,35.339,-1737.3207898911,-1748.1428101051,-1758.811718123,-1609.0968558491
gdb_124843,CC1(Cc2n1ncn2)C,3.37012,1.40129,1.27129,4.0321,77.13,-0.2498,0.0252,0.275,1060.9038,0.148895,-398.12998,-398.121932,-398.120988,-398.162709,30.407,-1754.080927772,-1765.0284497861,-1775.104361799,-1631.3809554571
gdb_23831,c1c(nc(=O)on1)F,4.02515,2.01835,1.34428,4.1882,47.91,-0.3,-0.1167,0.1833,772.233,0.047833,-474.61587,-474.61,-474.609056,-474.646444,20.824,-978.707589539,-983.022968932,-987.762544409,-916.893560476
gdb_59179,CC(C)C1N2CC1(O)C2,2.53335,1.35958,1.05213,1.6589,82.89,-0.2408,0.0681,0.3089,1241.9173,0.193594,-404.27772,-404.268399,-404.267455,-404.311592,36.083,-2006.978977443,-2020.6825189851,-2033.130415018,-1858.6145145371
gdb_109508,CCC1C(C#N)C1(C)C,1.85768,1.37974,1.01508,4.2022,87.64,-0.2749,0.0336,0.3085,1329.4462,0.192327,-367.235713,-367.225198,-367.224254,-367.270997,38.491,-2117.295059643,-2130.249982948,-2142.697878981,-1970.0726631171
gdb_43814,O=C1CC2(CO2)C1C#C,2.08308,1.73424,1.05202,2.8918,72.45,-0.2455,-0.0376,0.2079,1106.2066,0.10912,-420.56659,-420.558206,-420.557261,-420.600309,30.998,-1574.0373005101,-1582.1089487771,-1590.405245266,-1472.427278176
gdb_15728,OCC1COCC1O,3.34765,1.57898,1.22666,2.5224,63.68,-0.2401,0.0676,0.3077,1001.6957,0.153695,-422.065157,-422.056586,-422.055642,-422.098694,30.572,-1653.3795384701,-1663.998245768,-1674.07478529,-1533.7844806871
gdb_55662,CC(=O)OC(C=O)C#C,2.53309,1.16849,0.94952,2.3882,69.52,-0.2637,-0.0394,0.2243,1258.7221,0.107422,-457.764269,-457.754438,-457.753494,-457.800263,33.279,-1561.4067993581,-1568.569814593,-1576.866738591,-1460.968336327
gdb_117239,CCOC(=O)N1CC1C,3.50403,0.92128,0.82039,2.3543,77.71,-0.2515,0.0389,0.2905,1496.1286,0.169103,-440.30584,-440.295819,-440.294874,-440.341762,35.261,-1888.291297674,-1899.777849919,-1911.039126433,-1754.3281663181
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_8702,CCC(C)(OC)C=O,2.28808,1.77125,1.31552,1.7348,71.78,-0.2413,-0.0283,0.2131,1054.3642,0.172927,-386.145553,-386.135405,-386.13446,-386.180542,35.642,-1840.1619848831,-1851.568843485,-1862.830747508,-1708.363132068
gdb_81775,CC1C2CC2(C)C1(C)O,2.10113,1.65317,1.26741,1.0877,85.44,-0.2363,0.071,0.3074,1155.3984,0.203454,-388.274749,-388.264734,-388.26379,-388.308399,39.141,-2153.7188195481,-2167.8760500971,-2180.916942135,-1998.8376756771
gdb_95089,CC1CCC2CC12C#N,2.34446,1.55979,1.15423,4.3936,83.23,-0.2746,0.0344,0.309,1135.7662,0.1728,-366.04381,-366.035481,-366.034537,-366.076421,32.594,-1997.2168199301,-2009.7663724211,-2021.028276444,-1861.6880536191
gdb_68832,CC12CC1(O)CC21CO1,2.73345,1.44158,1.21411,1.4044,76.05,-0.2476,0.0745,0.3221,1095.7935,0.157214,-422.975046,-422.966264,-422.96532,-423.007983,33.934,-1829.6618767861,-1841.0379874471,-1851.7068954651,-1700.8192188701
gdb_20572,CC(O)C1=NNC=C1,4.54501,1.54669,1.22672,3.9067,66.2,-0.2419,0.0154,0.2573,969.0327,0.131755,-379.944084,-379.936311,-379.935367,-379.976743,28.497,-1553.548504151,-1562.890858143,-1571.781405655,-1446.669288744
gdb_76164,CC1(O)C(O)C1(C)C#C,2.10196,1.44361,1.19191,2.8316,79.01,-0.2347,0.0527,0.2874,1157.3694,0.154122,-422.971039,-422.960386,-422.959442,-423.005602,39.613,-1827.1474482231,-1837.3494895451,-1848.0183975631,-1699.325119941
gdb_57092,CC(C#C)C1CCCC1,2.8612,1.07483,0.82327,0.6754,91.11,-0.2567,0.0558,0.3125,1454.5308,0.205794,-351.145692,-351.135847,-351.134903,-351.181146,37.018,-2209.410243298,-2223.6747778861,-2236.715669924,-2055.9171493351
gdb_70263,CC12CC1OC(C2)C#N,2.8828,1.37782,1.16483,3.9983,75.13,-0.2631,0.0172,0.2803,1105.7939,0.147894,-401.951334,-401.943093,-401.942149,-401.984338,31.291,-1802.854064797,-1813.681105083,-1823.757017096,-1680.686847623
gdb_71483,OC12CN3C1C3(C2)C=O,3.89242,1.25362,1.09817,2.6785,70.51,-0.2502,-0.0302,0.22,1083.8449,0.123549,-437.824215,-437.816666,-437.815722,-437.856147,29.293,-1586.752515377,-1596.2360588941,-1605.125978897,-1477.027546655
gdb_126589,CCCCc1nc[nH]n1,5.4358,0.67435,0.64339,2.2786,81.28,-0.2547,0.0132,0.2679,1790.6005,0.172852,-399.369952,-399.360841,-399.359897,-399.40524,32.624,-1904.322897606,-1916.380483041,-1927.642387064,-1769.8577590501
gdb_40147,C1NC11CCC11COC1,2.58517,1.50398,1.22552,1.4998,78.27,-0.2434,0.0655,0.3089,1097.6065,0.171595,-403.082538,-403.074307,-403.073363,-403.116081,31.421,-1884.843135719,-1897.453556583,-1908.715460606,-1749.643184124
gdb_9506,CC1CCC1(O)C=O,2.64733,1.71047,1.63637,2.8508,68.13,-0.2494,-0.0293,0.2201,932.5378,0.151076,-384.940778,-384.931879,-384.930934,-384.974387,32.093,-1712.0064493221,-1722.419961177,-1732.49587319,-1592.712595859
gdb_61789,OC(CC=O)C(O)C#C,3.73801,0.77799,0.74705,4.3658,71.86,-0.2425,-0.019,0.2235,1521.2145,0.131436,-458.924025,-458.913752,-458.912808,-458.960088,36.1,-1661.312507248,-1669.975268993,-1679.4581850011,-1547.546380566
gdb_9462,OC1(COC1=O)C#N,3.03408,1.81296,1.68522,2.92,51.59,-0.2951,-0.0452,0.2499,797.8837,0.0711,-434.551438,-434.544189,-434.543245,-434.583202,25.118,-1183.4399308971,-1188.667708376,-1194.5932758631,-1109.2225589401
gdb_99826,COC(C)(C#C)C(C)=O,1.88205,1.53961,1.24612,1.8752,77.69,-0.2377,-0.0209,0.2169,1154.8684,0.153276,-422.99699,-422.986013,-422.985069,-423.032958,38.878,-1843.4319342821,-1853.430662688,-1864.099570706,-1716.4912561451
gdb_37235,C1CC2(C1)C1C3OC3C21,3.91765,1.37556,1.21789,1.6795,78.31,-0.2235,0.0536,0.2771,1066.2201,0.159176,-385.791197,-385.78382,-385.782875,-385.823187,29.828,-1850.9708274081,-1863.2292157231,-1873.897496232,-1721.7899421411
gdb_125877,CC1CC1C1=NNC=N1,3.70419,1.13752,1.06157,2.2991,78.06,-0.2387,0.01,0.2488,1196.2309,0.150202,-398.149468,-398.141484,-398.14054,-398.182548,30.06,-1766.309823164,-1777.297505754,-1787.373417767,-1643.8301065081
gdb_29706,Cn1c(c(nc1N)O)N,2.38639,1.64211,0.98578,2.0494,72.36,-0.1691,0.0565,0.2256,1157.5339,0.137153,-451.358957,-451.34947,-451.348526,-451.392789,34.62,-1612.486031958,-1621.640760759,-1631.123676767,-1496.599552365
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_5142,c1c(ocn1)CC#N,5.94254,1.31522,1.20041,3.1356,59.77,-0.2631,-0.0191,0.244,947.5007,0.085555,-377.562846,-377.556254,-377.55531,-377.594577,22.991,-1315.003467837,-1321.5326989821,-1328.051262474,-1234.283847622
gdb_39761,C1OC11C2C3CCC2C13,4.71592,1.30408,1.1906,1.896,79.43,-0.2523,0.0976,0.3499,1075.3992,0.161501,-385.830344,-385.823592,-385.822648,-385.861231,28.144,-1875.5359222311,-1888.186503671,-1898.855411689,-1745.662894537
gdb_72952,CC1(C#N)C2NCC12N,2.58395,1.52989,1.20176,3.426,77.2,-0.233,0.0283,0.2613,1076.2235,0.14795,-398.088068,-398.079093,-398.078148,-398.121288,33.713,-1727.780770564,-1738.146591735,-1748.221876239,-1605.388905168
gdb_10394,CCC1(CO)CCO1,2.35944,1.96577,1.35907,2.3902,70.28,-0.2452,0.0727,0.3179,1006.4553,0.17648,-386.125787,-386.11698,-386.116036,-386.159178,32.528,-1827.7586419891,-1840.0069901601,-1851.269521692,-1694.957029792
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_69459,CC12COC(C=O)C1N2,3.7661,1.22782,1.09797,3.4806,72.63,-0.2506,-0.0301,0.2205,1139.0954,0.147117,-439.072167,-439.063769,-439.062825,-439.105504,31.035,-1742.0020070311,-1752.729900895,-1762.805812908,-1619.787726682
gdb_104336,CC1(CO)CCC=CC1,2.94285,1.19435,1.06312,1.462,86.27,-0.2333,0.0348,0.268,1253.4043,0.206309,-388.308758,-388.299362,-388.298418,-388.342199,36.781,-2175.0597731291,-2189.605431749,-2202.646323787,-2020.047479877
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_34610,C#CC1=CCC2COC12,3.16405,1.40401,1.06782,2.2174,83.23,-0.2326,-0.024,0.2086,1120.4845,0.136522,-384.65229,-384.644616,-384.643672,-384.684633,29.601,-1764.1480546591,-1774.4429673131,-1783.925883321,-1648.5596418411
gdb_89474,CC12CC(O)C(CO1)O2,2.97173,1.5579,1.38542,2.1567,69.77,-0.2471,0.0671,0.3142,1008.3012,0.160061,-460.176088,-460.168144,-460.167199,-460.208111,31.577,-1819.1416884011,-1831.043024095,-1841.711304604,-1689.469463587
gdb_80900,CC1(C)C2OC1(C)C2O,2.03079,1.68108,1.40669,1.4677,79.22,-0.2374,0.0641,0.3015,1088.9786,0.17929,-424.165091,-424.155347,-424.154403,-424.198636,37.456,-1948.5742047771,-1961.123757268,-1972.978657296,-1806.7421105611
gdb_130691,c1c2c(on1)CNC2=O,3.4469,1.61561,1.10768,3.3192,64.74,-0.2629,-0.0329,0.2301,984.068,0.091793,-452.76714,-452.760437,-452.759493,-452.798719,24.842,-1402.675887772,-1410.024018162,-1417.13495015,-1312.4777441121
gdb_130893,C(=O)c1nnc(o1)C=O,7.29103,0.89267,0.7953,4.5738,64.59,-0.2951,-0.124,0.171,1285.0787,0.064291,-488.689638,-488.682188,-488.681244,-488.722377,24.995,-1217.709452405,-1222.811100575,-1228.736040553,-1141.354157285
gdb_1437,CNC(=O)CC#C,4.60665,1.81412,1.32293,3.1768,60.6,-0.2452,0.032,0.2772,872.5536,0.111633,-324.578146,-324.570004,-324.569059,-324.611188,27.842,-1376.713957915,-1384.047655598,-1391.7522111,-1286.195784665
gdb_56108,NC(=[NH2+])C[N-]C(=O)C#N,3.74355,1.0923,1.01775,4.4953,69.13,-0.2656,-0.0485,0.217,1172.4113,0.11325,-450.145747,-450.137178,-450.136234,-450.179459,31.597,-1479.037457982,-1486.991134557,-1495.288058555,-1376.446639081
gdb_19370,OCC12CC1C1CN21,3.84418,1.81114,1.52672,2.2995,67.48,-0.227,0.0589,0.2859,870.4867,0.142536,-363.765256,-363.758123,-363.757179,-363.796666,27.922,-1589.9364960431,-1600.5696360481,-1610.053179565,-1475.896147928
gdb_25218,c1cnc(=O)c(=O)oc1,2.45706,1.9208,1.31253,5.5036,64.09,-0.2673,-0.0896,0.1777,921.1374,0.077674,-472.66126,-472.654143,-472.653198,-472.693267,25.606,-1348.5061733471,-1354.705962267,-1361.223270741,-1265.3141676721
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_54908,CC(=O)N1CC(C1)(C)C,3.34477,0.94943,0.89526,4.053,84.77,-0.2313,0.0371,0.2684,1442.496,0.191798,-404.381549,-404.370937,-404.369993,-404.418932,37.572,-2072.132609404,-2085.026036827,-2097.47393286,-1925.971330597
gdb_95108,NC1CCC2OC12C#N,2.5148,1.58657,1.16328,3.4768,72.7,-0.2506,0.0003,0.2508,1070.1011,0.137631,-418.009633,-418.001625,-418.000681,-418.042119,30.629,-1690.833040644,-1700.917110274,-1710.400026282,-1574.718147775
gdb_125271,Cc1cc2c([nH]1)cn[nH]2,5.29796,1.23692,1.0091,3.1142,79.54,-0.1938,0.0155,0.2093,1133.8169,0.127734,-396.966698,-396.959147,-396.958203,-396.99853,28.922,-1651.962623148,-1661.444911647,-1670.33483165,-1542.0707370321
gdb_123582,C1C2CC3=NON=C3C12,3.94714,1.5962,1.24614,4.7598,70.03,-0.2745,-0.0393,0.2352,954.5015,0.115335,-416.761403,-416.755254,-416.75431,-416.791843,24.986,-1535.409101488,-1544.882604861,-1553.179528859,-1431.381286977
gdb_45385,N=C1OC2CNC12C#N,2.26677,1.83878,1.26336,4.3859,68.09,-0.2645,-0.0243,0.2402,983.1702,0.101886,-432.832658,-432.825262,-432.824318,-432.8647,27.63,-1431.518083939,-1439.319903336,-1447.023831329,-1334.8729128131
gdb_75082,NC1=NCC(=O)N1C=N,2.32408,1.82706,1.03377,4.6213,70.99,-0.2418,-0.0266,0.2152,1080.8071,0.114237,-450.174114,-450.166084,-450.16514,-450.206895,29.627,-1496.838005785,-1505.129909711,-1513.426833709,-1393.662976005
gdb_92704,CC1CC=C(C)C1(C)O,2.22883,1.54503,1.15265,1.3579,87.14,-0.2304,0.0309,0.2613,1203.9719,0.204024,-388.318991,-388.308864,-388.30792,-388.353017,39.08,-2181.481072726,-2195.5680222671,-2208.608914305,-2026.8358722391
gdb_84615,OC1C=CC2OC12C#N,2.72056,1.59378,1.24816,4.6453,66.82,-0.2762,-0.0413,0.2349,986.9466,0.101051,-436.670728,-436.663304,-436.66236,-436.70266,28.172,-1490.7806614081,-1498.5655380621,-1506.269466055,-1394.426654458
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_48402,O=CC1(CC2CC12)C=O,2.42167,1.56921,1.18525,3.6566,72.68,-0.2463,-0.0368,0.2095,1066.8457,0.134129,-421.808871,-421.800467,-421.799523,-421.84251,30.664,-1725.7281886251,-1735.5643922001,-1745.047308208,-1610.697003799
gdb_48749,O=CC12OC1C=CC2=O,2.62149,1.76123,1.24969,4.7542,64.77,-0.2539,-0.0884,0.1654,957.8539,0.087812,-456.561585,-456.554253,-456.553309,-456.593667,26.804,-1434.5633851161,-1441.517439854,-1448.628371842,-1345.041068649
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_104989,CC(C#C)C1(CO)CC1,2.2963,1.28565,1.03423,1.7909,84.08,-0.2543,0.0551,0.3094,1262.0028,0.179911,-387.039024,-387.028757,-387.027813,-387.074204,38.446,-2006.141880437,-2018.3638732301,-2030.218773258,-1865.5917871081
gdb_80103,CC1C2N=CNC12C#N,2.70316,1.53212,1.26026,2.9098,74.83,-0.2438,-0.0078,0.236,1026.6697,0.125422,-396.939539,-396.931464,-396.93052,-396.972112,30.11,-1634.920106217,-1644.07358,-1652.963500003,-1525.49320427
gdb_24246,C1C2CC3=C(NC=C3)C12,3.80497,1.55165,1.20886,1.6682,82.46,-0.1833,0.0493,0.2326,1025.915,0.151938,-364.840779,-364.834066,-364.833122,-364.871543,28.158,-1870.155660065,-1881.9421616121,-1892.018073625,-1746.838846403
gdb_40261,C1CC2(CC2)OC=NC1,2.86176,1.49576,1.14662,2.1659,80.5,-0.2372,0.0214,0.2586,1119.69,0.172403,-403.143179,-403.1351,-403.134156,-403.176028,31.634,-1922.895908988,-1935.6017112201,-1946.863615243,-1787.2604661471
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_49615,O=CN1C2CC2NC1=O,2.99659,1.57661,1.1188,6.6507,67.48,-0.2508,-0.0125,0.2383,1034.4644,0.113798,-453.990533,-453.983026,-453.982082,-454.022819,28.054,-1542.5143858951,-1551.135104537,-1559.432028535,-1439.3889293261
gdb_28259,C1CNc2c1oc(n2)O,4.81087,1.27075,1.02319,1.3916,67.72,-0.1839,0.029,0.2129,1098.0555,0.116081,-453.964097,-453.957159,-453.956215,-453.99544,26.8,-1525.925557971,-1534.9033292341,-1543.200253232,-1422.208360415
gdb_4542,Cc1cn(c(n1)C)C,3.77115,1.70485,1.20057,3.4364,75.94,-0.2027,0.0387,0.2414,1031.3012,0.153685,-344.041032,-344.032184,-344.03124,-344.074948,30.975,-1750.717479532,-1761.162994346,-1771.239533868,-1631.512104838
gdb_57193,CC(C)([NH3+])C(O)C([O-])=O,2.38657,1.28894,1.1467,4.9425,71.1,-0.2476,0.0152,0.2628,1184.1041,0.169332,-477.461665,-477.451673,-477.450728,-477.496116,37.648,-1849.3970348361,-1860.9011573331,-1872.1624338471,-1714.254814069
gdb_133130,c1cc(c(nc1)CO)F,2.4894,1.56731,0.96753,3.6086,71.18,-0.2495,-0.0383,0.2112,1127.4022,0.113294,-461.965868,-461.958314,-461.95737,-461.998462,28.201,-1579.0812178521,-1587.67307108,-1595.969995078,-1476.5443647251
gdb_36031,C#CCC1(CC1)C2CC2,2.99654,1.09506,0.92478,0.5655,88.21,-0.2469,0.0538,0.3007,1341.5281,0.181076,-349.891646,-349.882272,-349.881328,-349.926267,36.07,-2050.336711798,-2063.1196976371,-2074.974597665,-1909.6918646101
gdb_66879,OC12C3N=C4CC1N4C23,3.20743,2.00488,1.7646,2.0809,67.98,-0.2148,-0.0385,0.1763,804.8252,0.113676,-416.684139,-416.678021,-416.677077,-416.714131,25.955,-1486.9252461121,-1496.4182022641,-1504.715126262,-1382.616307569
gdb_95910,CC1CCCC1(O)C#N,2.28562,1.49794,1.17083,3.495,78.6,-0.2939,0.021,0.3149,1143.9934,0.17108,-403.183215,-403.173868,-403.172924,-403.217234,34.97,-1948.0188593121,-1959.9289801321,-1971.190884155,-1813.1176020011
gdb_88994,CC1CC1OC1CCC1,3.80935,0.86142,0.80765,0.8953,86.92,-0.2345,0.0828,0.3174,1555.2236,0.205132,-388.260714,-388.251192,-388.250248,-388.295995,35.755,-2144.9117307331,-2159.3783232191,-2172.419215257,-1991.054054041
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_133612,FC(F)(F)C1COCO1,3.14272,1.26603,1.13315,1.1181,49.96,-0.2776,0.0742,0.3518,1038.9585,0.098256,-605.325368,-605.317656,-605.316711,-605.358645,27.387,-1350.1276566031,-1357.7305556471,-1365.4338561311,-1254.4193564141
gdb_57265,CC(O)(C#C)C1(C)CO1,2.14674,1.60001,1.22302,1.5621,76.49,-0.2549,0.0316,0.2865,1111.9945,0.154588,-422.969426,-422.959289,-422.958345,-423.003895,38.136,-1826.1352762061,-1836.661112172,-1847.33002019,-1698.253962078
gdb_37471,C1C2C1C1OCCCC21,2.84719,1.64968,1.35944,1.2986,80.91,-0.232,0.0832,0.3152,1033.2505,0.185891,-387.065187,-387.057878,-387.056933,-387.096783,30.122,-2022.559398404,-2036.6375628191,-2048.491835338,-1879.7603128191
gdb_90010,CC1CC2(COC2=N)C1,2.89735,1.35095,1.09562,2.4017,79.88,-0.2606,0.0257,0.2863,1171.0984,0.1715,-403.142926,-403.134433,-403.133489,-403.176095,32.58,-1922.7371492111,-1935.1831627171,-1946.44506674,-1787.30250925
gdb_67035,CC12C3CC1(C)OCC23,2.05592,2.02888,1.59624,1.5227,81.5,-0.2305,0.0876,0.3181,1002.6912,0.182891,-387.078883,-387.070638,-387.069694,-387.110941,33.08,-2031.1537616681,-2044.6445776591,-2056.499477687,-1888.6445852411
gdb_93363,CC1COC(=N)C2CC12,2.75087,1.54833,1.17784,3.2502,80.22,-0.2518,0.021,0.2727,1103.7487,0.173087,-403.156886,-403.148758,-403.147814,-403.189745,31.896,-1931.497174851,-1944.172229142,-1955.434133165,-1795.8680071
gdb_56750,OC(C#C)C12CC(C1)C2,2.86624,1.31451,1.08646,1.4115,81.1,-0.2608,0.0306,0.2915,1164.0915,0.158434,-385.798448,-385.789837,-385.788893,-385.831875,33.293,-1855.5208951671,-1867.0049373761,-1877.673845394,-1727.241740333
gdb_104049,CC1(CO)OC2CCC12,3.3261,1.23738,1.12806,2.539,77.76,-0.2424,0.0696,0.312,1176.1099,0.182303,-424.197006,-424.188264,-424.18732,-424.230228,34.077,-1968.601154512,-1981.779471021,-1993.634371049,-1826.566374889
gdb_122234,C1CC1(CO)OCCO,2.48668,1.20031,0.94375,2.5876,75.66,-0.2485,0.072,0.3205,1315.5238,0.181378,-461.32702,-461.317271,-461.316327,-461.361694,36.454,-1913.5102568751,-1926.056044312,-1937.91094434,-1772.130596648
gdb_22092,CC(=NO)CC(=O)C=O,2.56205,1.03483,0.81387,0.9069,70.6,-0.2437,-0.1014,0.1423,1378.0313,0.119854,-474.999547,-474.989494,-474.988549,-475.037279,34.007,-1560.0990706021,-1568.010704074,-1576.899996568,-1453.757630408
gdb_124489,CC(C)c1c(cn[nH]1)N,2.44579,1.30845,1.03207,2.1751,81.68,-0.2004,0.0303,0.2307,1252.9801,0.172078,-399.352822,-399.343081,-399.342137,-399.388269,35.433,-1893.573668436,-1905.235923201,-1916.497827224,-1759.208303811
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_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_73619,CC12OCCC1C2C=O,2.26323,1.46038,1.16899,3.8123,77.13,-0.2346,-0.0181,0.2165,1142.1675,0.158483,-423.02949,-423.020712,-423.019767,-423.063262,32.28,-1863.8259767821,-1875.204597479,-1885.872877988,-1735.5072888811
gdb_101637,CCC(O)CC(C)C#N,2.70546,0.82116,0.7379,4.8676,83.01,-0.2784,0.0379,0.3162,1667.8227,0.191997,-404.377183,-404.366176,-404.365232,-404.413807,39.346,-2069.3929051101,-2082.038466478,-2094.486362511,-1922.755346972
gdb_68700,CC12CC1(C#C)C(=O)C2,1.98868,1.79182,1.15234,3.6148,82.14,-0.241,-0.0132,0.2278,1104.2048,0.133496,-384.658115,-384.649378,-384.648434,-384.691298,33.186,-1767.8032945841,-1777.4311651711,-1786.914081179,-1652.7419893261
gdb_130123,NC1=NNC(=N)C=C1O,3.18159,1.4157,0.98072,3.0248,75.2,-0.1859,-0.0324,0.1535,1125.85,0.114794,-450.141339,-450.133429,-450.132485,-450.17339,31.098,-1476.27139831,-1484.638603316,-1492.935527314,-1372.63828696
gdb_84471,OC1C=CC2(OC12)C#C,4.33037,1.20878,1.05626,1.9059,73.03,-0.2519,-0.0269,0.225,1105.3724,0.111338,-420.566906,-420.559131,-420.558187,-420.599018,30.259,-1574.2355933541,-1582.689394602,-1590.9863186,-1471.6171640571
gdb_77910,CN1C2C(O)C(O)C12C,2.19719,1.54979,1.39542,1.1462,75.17,-0.2294,0.0582,0.2876,1077.8007,0.169052,-440.23024,-440.220615,-440.21967,-440.264023,36.176,-1840.851617274,-1852.586663083,-1863.847939597,-1705.546244167
gdb_85065,CC1OC(=O)C(O)C1C,2.34054,1.55454,1.20595,3.2334,70.95,-0.2588,0.0022,0.2611,1102.3652,0.158966,-460.213714,-460.204718,-460.203774,-460.247092,33.859,-1842.7523420351,-1853.9935382611,-1864.6624462791,-1713.930391916
gdb_56858,OC(C#N)C1C2CCN12,2.92797,1.23945,1.04228,3.8824,72.02,-0.2492,0.0028,0.252,1166.9161,0.136224,-417.953599,-417.945202,-417.944258,-417.987374,30.988,-1655.671201338,-1665.511169967,-1674.994085975,-1540.36516757
gdb_127270,Cn1cc(nn1)NC=O,4.01735,1.09743,0.8667,1.0796,71.33,-0.2304,-0.0062,0.2242,1264.254,0.113986,-450.154587,-450.146445,-450.1455,-450.188059,28.693,-1484.584637542,-1492.8062604601,-1501.1025569491,-1381.843216481
gdb_36826,C(C#CC1CC1)C1CO1,4.76473,0.61274,0.57624,1.4065,87.08,-0.2306,0.0504,0.281,1950.1512,0.158204,-385.824686,-385.815367,-385.814423,-385.860986,33.226,-1871.985476309,-1883.0252421461,-1893.694150164,-1745.5091548321
gdb_11492,C1CC1OC(=O)C#N,5.47204,1.15997,1.03175,4.3354,61.37,-0.3022,-0.0699,0.2323,1091.6424,0.094335,-398.610239,-398.602602,-398.601658,-398.643494,26.31,-1356.671320455,-1363.433357439,-1370.544916936,-1270.274626317
gdb_67085,CC12C3CC1(CC23)C=O,2.58218,1.51846,1.32711,2.937,80.61,-0.2463,-0.0292,0.2171,1058.3847,0.158758,-385.85619,-385.847988,-385.847044,-385.889073,31.42,-1891.7545198451,-1903.4952132351,-1914.164121253,-1763.1340001151
gdb_74460,CC1=CC2(CC1O2)C=O,3.52942,1.24804,1.07752,2.9322,74.36,-0.2381,-0.0389,0.1991,1145.6031,0.134259,-421.789199,-421.781063,-421.780119,-421.822095,30.525,-1713.3838315771,-1723.3882075641,-1732.8711235721,-1597.8864075641
gdb_81490,CC1(C#C)C2OC1C2O,2.21543,1.96497,1.18322,2.0629,74.76,-0.2506,0.0222,0.2728,1034.9373,0.133356,-421.716187,-421.707868,-421.706924,-421.748454,32.958,-1667.5681444691,-1677.4576863091,-1686.9406023171,-1551.676017295
gdb_56856,OC(C#C)C1C2COC12,3.33181,1.14027,1.00878,2.5261,74.11,-0.24,0.0299,0.2699,1200.6788,0.134269,-421.728362,-421.71977,-421.718826,-421.762119,32.192,-1675.2080665441,-1684.9262984271,-1694.409214435,-1560.2509277801
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_106891,CCC12CC1C(=O)C2O,2.84517,1.24841,1.05157,2.4137,76.74,-0.2301,-0.015,0.2151,1206.9455,0.157653,-423.018692,-423.009461,-423.008517,-423.052823,34.108,-1857.0501346001,-1868.1444937201,-1878.813401738,-1728.9567224301
gdb_102994,CCC1(C#N)C(C)N1C,1.9666,1.36037,1.12596,5.0576,84.26,-0.241,0.0286,0.2696,1255.1701,0.180378,-383.260021,-383.249552,-383.248608,-383.295121,37.883,-1983.944377071,-1996.0389855371,-2007.893885565,-1842.983892856
gdb_32016,CCc1nccc(=O)o1,3.70909,1.17793,0.90389,2.7862,74.84,-0.2587,-0.0631,0.1956,1250.6741,0.124487,-437.960437,-437.952316,-437.951372,-437.993748,29.534,-1672.2330463751,-1681.3576547441,-1690.247574747,-1563.373412564
gdb_117159,CCCC(=O)C(O)CC,2.98227,0.75791,0.6328,2.8225,83.54,-0.2614,-0.0232,0.2382,1855.6198,0.202671,-425.460415,-425.449185,-425.448241,-425.497968,39.801,-2133.5500527791,-2146.944232384,-2159.9851244221,-1980.862052863
gdb_123669,C1C2NCC3=C2N1N=C3,3.10958,2.22464,1.48489,3.409,73.85,-0.2174,-0.0329,0.1845,854.4816,0.128325,-396.844365,-396.838166,-396.837222,-396.874679,25.369,-1575.197564651,-1585.5282453181,-1594.418165321,-1464.3531198731
gdb_121089,CC1=NC(CCO)CO1,3.64625,0.81665,0.71047,1.9794,77.03,-0.243,0.0252,0.2682,1605.3188,0.170591,-440.307492,-440.297749,-440.296805,-440.343228,34.38,-1889.3279425421,-1900.9889422891,-1912.250846312,-1755.248094512
gdb_73123,CC12CCC1CN1CC21,2.35658,1.75261,1.52228,1.5279,83.85,-0.2229,0.0807,0.3036,1029.1179,0.196525,-367.186557,-367.178749,-367.177805,-367.218256,32.345,-2086.4492272391,-2101.1028174071,-2113.55071344,-1936.9772109481
gdb_108095,COC12CN3CC1C23C,2.63638,1.51069,1.26601,1.83,79.49,-0.2138,0.088,0.3018,1105.2449,0.170275,-403.063063,-403.054359,-403.053414,-403.09634,32.873,-1872.622397944,-1884.936007051,-1896.197283565,-1737.255528955
gdb_72379,CC12CC=CC3C1CC23,2.67075,1.99054,1.33714,0.2702,87.22,-0.2281,0.0215,0.2497,1011.4005,0.1851,-349.922479,-349.915202,-349.914258,-349.953595,30.882,-2069.6846967951,-2083.7835690071,-2095.638469035,-1926.8404305621
gdb_85457,OC1CC(=O)CC11CN1,2.71122,1.40061,1.0345,2.3948,71.5,-0.2455,-0.0249,0.2207,1144.1046,0.147702,-439.08501,-439.076772,-439.075828,-439.11797,31.851,-1750.0611051181,-1760.889400422,-1770.965312435,-1627.6102538761
gdb_10477,CC#CC1(CO1)C#C,3.37789,1.29256,1.00251,2.0675,74.06,-0.2511,0.0018,0.2529,1161.4922,0.103316,-345.314455,-345.305682,-345.304738,-345.349207,30.347,-1456.3442225061,-1463.2832170281,-1470.98777253,-1364.765559046
gdb_81157,OC1C2CC1(NC2)C#N,2.54708,1.6786,1.24867,3.5722,72.67,-0.2438,0.0124,0.2563,1015.9517,0.138222,-417.988122,-417.98056,-417.979616,-418.019924,29.923,-1677.334694545,-1687.6986331891,-1697.181549197,-1560.79058552
gdb_64832,CC1(NC(=O)C=C1)C#C,2.92186,1.24977,1.16749,3.9211,77.53,-0.2487,-0.0355,0.2132,1117.8884,0.123185,-400.76012,-400.751617,-400.750673,-400.793053,32.426,-1683.208178785,-1692.093706225,-1700.983626228,-1574.367370244
gdb_22693,CC(=NO)CCN1CC1,4.40724,0.65253,0.60954,0.8449,83.72,-0.2347,0.0147,0.2495,1853.1717,0.180312,-420.337804,-420.327484,-420.32654,-420.374559,36.748,-1896.0780568551,-1908.2655366531,-1920.1204366811,-1755.900076363
gdb_102421,CCC(CO)C#CC#C,2.56199,0.76321,0.60619,1.4878,94.39,-0.2416,-0.011,0.2305,1805.0615,0.155949,-385.837739,-385.826974,-385.82603,-385.87408,38.176,-1880.176351286,-1890.3087391091,-1900.977647127,-1753.725757678
gdb_126011,CC1CNC2=C1ON=C2,2.97005,1.62481,1.09896,3.8142,74.75,-0.2023,-0.0063,0.196,1075.1111,0.138687,-417.988566,-417.981177,-417.980233,-418.020501,28.443,-1677.613308541,-1688.0858062421,-1697.56872225,-1561.1526582131
gdb_27570,Cc1cc(ncn1)C#N,3.68835,1.21115,0.91691,4.2257,77.59,-0.2766,-0.0847,0.1918,1193.5656,0.102486,-395.802298,-395.79458,-395.793636,-395.835453,27.393,-1549.142763462,-1556.7431524701,-1564.447080463,-1453.452033525
gdb_19537,C#CC12C3CC1CC23,4.43343,1.73939,1.6356,0.7645,77.14,-0.2231,0.0375,0.2607,844.5931,0.131403,-309.387969,-309.38146,-309.380515,-309.418319,26.429,-1638.808151981,-1648.9455598761,-1657.835479879,-1531.352255803
gdb_125214,CC1=CC(=N)C(N)=NO1,3.1855,1.38982,0.97561,1.2556,79.21,-0.2226,-0.04,0.1826,1168.6862,0.125013,-434.058766,-434.050568,-434.049623,-434.091405,31.247,-1573.060268997,-1582.135931664,-1591.025224158,-1463.4187589721
gdb_122554,CCCOC1CC2OC12,5.19728,0.70334,0.67575,2.5241,79.83,-0.2468,0.0803,0.3271,1743.3601,0.180818,-424.177394,-424.167987,-424.167043,-424.212801,34.08,-1956.2944480041,-1969.055471028,-1980.910371056,-1815.630775546
gdb_95132,OC1COC2CC12C=O,2.52423,1.5183,1.13988,2.0124,68.86,-0.2503,-0.029,0.2213,1076.0262,0.135225,-458.953486,-458.945259,-458.944315,-458.986324,30.855,-1679.7995498971,-1689.7461950561,-1699.229111064,-1564.00970669
gdb_35609,C#CC1CC=CC11CN1,2.30143,1.74596,1.10733,1.3643,83.42,-0.2304,0.0143,0.2446,1101.2814,0.148005,-364.761646,-364.75355,-364.752606,-364.794241,31.804,-1820.498990368,-1831.4176469681,-1841.493558981,-1698.3311456851
gdb_25263,c1nc2c(o1)C(=O)OC2,3.48855,1.69154,1.14743,3.4668,61.4,-0.2765,-0.0582,0.2183,945.3005,0.08037,-472.673147,-472.667046,-472.666102,-472.703877,22.882,-1355.9653728301,-1362.8027108941,-1369.320646877,-1271.972038162
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_38138,C1CC2C3OC3C=CC12,2.73638,1.90826,1.40564,1.7059,79.33,-0.237,0.0002,0.2372,965.7674,0.162191,-385.874076,-385.867141,-385.866197,-385.905207,28.569,-1902.9781458191,-1915.5138931121,-1926.18280113,-1773.2582303211
gdb_79379,CN1C2C3OC2(C#C)C13,2.4867,1.85276,1.21817,1.6015,76.44,-0.2262,0.0057,0.2319,1010.8314,0.121825,-400.585946,-400.578244,-400.5773,-400.61784,30.282,-1573.912426219,-1583.300588368,-1592.190508371,-1464.419635827
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_98992,CNC(=O)CC(=O)OC,3.58392,0.8568,0.7296,3.2061,71.38,-0.2455,-0.0037,0.2418,1558.7728,0.145831,-476.291757,-476.281389,-476.280445,-476.32888,34.657,-1743.1208555781,-1752.611929203,-1762.687841216,-1623.026300631
gdb_7286,CC(O)C(C)OC=N,2.94362,1.32391,1.11528,3.3825,70.33,-0.2626,0.0186,0.2812,1150.255,0.163033,-402.203177,-402.193529,-402.192585,-402.237904,34.285,-1727.717392155,-1738.548825004,-1749.218360531,-1602.131505949
gdb_23961,c1coc(c1C#N)C#N,2.03,1.90977,0.98402,5.9682,72.24,-0.277,-0.088,0.189,1067.8721,0.06745,-414.458193,-414.451162,-414.450218,-414.490163,25.152,-1345.827337426,-1351.1931668851,-1357.118106863,-1269.501535229
gdb_66521,CC12C3C1C1N2C3C1=O,4.98103,1.35643,1.32771,3.5692,72.27,-0.2351,-0.0242,0.2109,978.7548,0.124703,-400.672474,-400.665609,-400.664664,-400.703566,27.264,-1628.2095249711,-1638.1229121531,-1647.012204647,-1518.2134723611
gdb_46804,O=C1OCC2CC(C2)O1,3.03468,1.65266,1.30935,5.6004,68.33,-0.2714,0.0339,0.3054,978.6689,0.137782,-458.985023,-458.977872,-458.976927,-459.016995,27.746,-1699.5893012301,-1710.2111460731,-1719.693434572,-1583.2560352291
gdb_119092,COCC1(CCC1)OC,2.08726,1.2845,0.95503,1.9511,82.86,-0.2415,0.077,0.3185,1371.7795,0.203588,-425.392917,-425.382537,-425.381593,-425.428687,37.515,-2091.1944502971,-2105.1220125521,-2118.16290459,-1937.3876018341
gdb_22376,ON=C1CC2(O)COC12,3.22798,1.2021,1.01786,2.7315,69.48,-0.2482,-0.0131,0.2351,1161.16,0.122226,-474.929826,-474.921394,-474.92045,-474.963103,31.37,-1516.348515613,-1525.2773411741,-1534.1672611771,-1407.211522824
gdb_71320,CC12CC3C1C(C2)C3=O,3.69677,1.42642,1.25789,3.2783,79.07,-0.2336,-0.0135,0.2201,1045.953,0.159884,-385.876068,-385.868545,-385.867601,-385.907711,30.331,-1904.228143747,-1916.3949157481,-1927.063823766,-1774.8295128571
gdb_19049,OC1C=C2CN3C1C23,4.31029,2.11173,1.89168,1.7901,67.96,-0.2143,-0.0385,0.1757,735.6587,0.119423,-362.525092,-362.518874,-362.51793,-362.555124,25.014,-1439.574044481,-1449.004249733,-1457.30180124,-1338.0399507361
gdb_114596,CCC1CC2CC12C=O,3.04578,1.06108,0.91371,3.0506,84.5,-0.2428,-0.023,0.2198,1364.3226,0.18144,-387.083117,-387.073867,-387.072923,-387.117328,34.455,-2033.8106347741,-2046.6708042201,-2058.525704248,-1892.6524852241
gdb_26596,Cc1c(c(=O)ocn1)O,2.46019,1.87486,1.07104,1.6601,68.69,-0.2356,-0.0564,0.1792,1039.3174,0.101063,-473.89379,-473.886032,-473.885088,-473.926334,28.483,-1494.0782212031,-1501.6528823421,-1509.3568103351,-1397.8522260891
gdb_6868,CC1(COCOC1)O,3.37516,1.86568,1.62704,1.9858,63.1,-0.2475,0.0793,0.3268,868.7414,0.154273,-422.080975,-422.073285,-422.07234,-422.112378,29.866,-1663.3054758321,-1674.4770185591,-1684.552930572,-1542.371313843
gdb_6661,C#CCCNC(=O)N,7.09066,0.86983,0.81608,3.9336,67.81,-0.2486,0.0513,0.2999,1354.6021,0.129524,-379.929239,-379.920085,-379.919141,-379.963605,32.524,-1544.233133046,-1552.708897109,-1561.599444621,-1438.425075502
gdb_107482,CCC12NC1CC21CN1,2.11038,1.67688,1.2288,2.4526,82.58,-0.2248,0.0639,0.2887,1133.0643,0.182996,-383.197906,-383.18913,-383.188186,-383.231175,34.015,-1944.966655536,-1958.123636739,-1969.978536767,-1802.857202342
gdb_99626,CC1CN1C(CO)C#C,2.19524,1.30263,1.03092,2.4375,81.63,-0.2359,0.0415,0.2774,1262.4912,0.168562,-403.072737,-403.062807,-403.061863,-403.107917,36.783,-1878.6929200101,-1890.2372030831,-1901.499107106,-1744.520200648
gdb_130809,c1nc(on1)C#CC=O,8.67172,0.68138,0.63174,1.4675,75.98,-0.2923,-0.1144,0.1778,1594.0778,0.065384,-451.510531,-451.502957,-451.502013,-451.544436,24.953,-1241.9940507051,-1247.0185152681,-1252.943455246,-1166.6264547511
gdb_51987,C(C(=O)NC=N)OC=O,5.1735,0.75008,0.66803,7.8268,67.41,-0.26,-0.0354,0.2246,1576.241,0.110999,-491.116923,-491.107595,-491.106651,-491.152726,31.271,-1485.149395642,-1492.626792886,-1500.923716884,-1383.974864554
gdb_54595,NC(=O)C12CCN1CC2,2.67325,1.42292,1.35631,2.9637,74.67,-0.2234,0.0364,0.2598,1061.7955,0.160434,-419.200706,-419.192146,-419.191202,-419.235482,32.071,-1810.3904478871,-1821.905238037,-1832.574146055,-1682.341588856
gdb_25896,CC(=O)c1c[nH]cc1O,2.72853,1.52929,0.98602,5.0706,74.9,-0.2006,-0.0327,0.168,1140.5772,0.124905,-437.953775,-437.945538,-437.944594,-437.986863,30.866,-1668.0525814171,-1677.1043987421,-1685.994318745,-1559.053013099
gdb_130391,c1c(c(on1)CN)C#N,2.16087,1.72523,0.97927,3.5001,70.48,-0.2634,-0.0439,0.2195,1120.8524,0.102156,-432.867003,-432.85889,-432.857946,-432.90094,28.611,-1453.069880544,-1460.421775988,-1468.1257039811,-1357.613838973
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_132851,FC1=COC(=O)C(=N)O1,3.14268,1.47839,1.00542,3.6085,56.69,-0.2509,-0.074,0.177,1024.148,0.064528,-533.801712,-533.794633,-533.793689,-533.834038,25.658,-1203.40538475,-1208.739838759,-1214.664778737,-1126.930235411
gdb_13467,CC(=O)C1COC1=N,3.2459,1.83132,1.31684,1.9765,62.9,-0.258,-0.0273,0.2307,919.6265,0.117767,-399.817439,-399.809606,-399.808662,-399.850237,27.737,-1486.348565341,-1494.764716049,-1503.062267556,-1386.294137818
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_100207,CC(CO)(CC#C)C#C,2.35003,1.19545,1.02644,1.4801,83.34,-0.2543,0.0405,0.2948,1259.5024,0.154462,-385.817977,-385.807199,-385.806254,-385.853317,39.457,-1867.775518428,-1877.8997486341,-1888.568029143,-1740.696788311
gdb_108982,OCC1=CC2CC(C1)O2,3.78191,1.13886,1.01865,1.0138,76.08,-0.2329,0.0054,0.2383,1207.6653,0.160775,-423.006082,-422.998322,-422.997378,-423.038356,30.698,-1849.1372461101,-1861.1546709691,-1871.823578987,-1719.8785497271
gdb_115210,CCC1CNC(=O)NC1,4.09342,0.93805,0.7987,4.4068,79.4,-0.2337,0.06,0.2937,1456.5655,0.185094,-420.468784,-420.459506,-420.458562,-420.50313,34.492,-1978.2691856751,-1991.110529851,-2002.965429879,-1836.579536002
gdb_120533,CCCC1CC(O1)C=O,5.99689,0.65569,0.62565,2.1325,80.18,-0.2425,-0.0301,0.2124,1823.2454,0.180139,-424.22441,-424.214375,-424.213431,-424.261018,35.126,-1985.797411148,-1998.1643585201,-2010.0192585481,-1845.8873769991
gdb_46923,O=C1NCC2CC2CO1,3.37171,1.38077,1.07851,5.228,71.99,-0.2475,0.0497,0.2972,1107.7205,0.150674,-439.111088,-439.103439,-439.102495,-439.143413,29.752,-1766.42528482,-1777.623182925,-1787.699094938,-1643.5759653631
gdb_132571,Cc1cc(c(cn1)N)F,3.14041,1.32504,0.93812,1.7754,77.25,-0.2113,-0.0107,0.2005,1192.7572,0.124544,-442.099524,-442.091206,-442.090262,-442.133083,31.02,-1650.680622261,-1659.6816113571,-1668.57153136,-1542.011751186
gdb_44638,O=C1CC2C3OCC3N12,2.89088,1.88202,1.58615,3.1808,67.73,-0.2443,-0.0068,0.2375,875.4299,0.125823,-437.841071,-437.83443,-437.833486,-437.872207,26.189,-1597.3298070811,-1607.38312877,-1616.273048773,-1487.1053411951
gdb_72200,CC12CN3CC4C3C1N24,3.33632,1.8508,1.60987,0.484,77.55,-0.2058,0.0675,0.2733,907.2527,0.161993,-381.996826,-381.990161,-381.989217,-382.027363,28.192,-1819.12976573,-1831.8343129441,-1842.503220962,-1688.67691972
gdb_59193,CN(C)C1C2OC1C2=O,3.80943,1.06663,1.01356,3.3297,73.57,-0.2293,-0.0136,0.2157,1235.6237,0.145292,-438.99632,-438.987651,-438.986707,-439.029828,32.061,-1694.4073319081,-1704.9651708331,-1715.041082846,-1572.300355598
gdb_16937,O=C1NC2COC1C2,3.73879,2.19403,1.99981,4.3158,60.24,-0.2319,0.0179,0.2498,726.1766,0.122262,-399.830665,-399.824793,-399.823849,-399.860454,23.707,-1494.647999375,-1504.294695232,-1512.592246739,-1392.705397271
gdb_72685,CC12CCC1(CC2)C=O,2.23,1.47255,1.41965,2.8151,83.12,-0.2414,-0.0257,0.2157,1097.3322,0.181471,-387.086319,-387.077277,-387.076333,-387.120784,34.132,-2035.8199185921,-2048.8106099101,-2060.665509938,-1894.8211563281
gdb_27159,c1c[nH]c(c1N)C2CC2,2.838,1.40049,0.9905,1.8675,83.41,-0.1695,0.0515,0.2211,1203.2656,0.161349,-382.087853,-382.079224,-382.078279,-382.121406,33.192,-1876.250027473,-1887.722147011,-1898.39042752,-1747.689748607
gdb_110875,CC1OC2C(CO)C2O1,2.47685,1.53008,1.25374,2.3805,70.46,-0.2465,0.0775,0.324,1080.882,0.1592,-460.137178,-460.128758,-460.127814,-460.170457,32.061,-1794.7253132111,-1806.3279546211,-1816.9968626391,-1665.841239701
gdb_73288,CC12CCC3(C)C1CC23,2.75797,1.76098,1.26765,0.1184,89.61,-0.2717,0.0958,0.3675,1091.1319,0.207056,-351.135607,-351.127404,-351.12646,-351.16747,34.114,-2203.081815033,-2218.3767193991,-2231.417611437,-2047.335336251
gdb_18089,OCCN1C2CCC12,4.99915,1.2261,1.19435,2.946,71.92,-0.244,0.0861,0.33,1080.042,0.166416,-365.007154,-364.999464,-364.99852,-365.039617,29.355,-1741.387048211,-1753.447771191,-1764.117306718,-1614.6365053011
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_123265,COCCOCCCO,10.61721,0.37946,0.37148,1.2468,81.46,-0.2505,0.0773,0.3278,2896.6356,0.202475,-462.531671,-462.519776,-462.518832,-462.570935,39.356,-2041.5879813201,-2054.564239931,-2067.605131969,-1889.717625631
gdb_45789,C1CC12C=CNC(=O)N2,3.12356,1.42352,1.06117,3.223,76.75,-0.1989,0.0135,0.2123,1116.3053,0.137567,-418.0489,-418.040844,-418.0399,-418.082841,30.92,-1715.473436547,-1725.527385745,-1735.010301753,-1600.271569273
gdb_48574,O=CC12CC(C1)(O2)C#N,5.90605,0.94949,0.93994,2.0878,68.87,-0.2797,-0.0635,0.2162,1202.8497,0.098903,-436.626149,-436.61818,-436.617236,-436.659816,28.519,-1462.8069376971,-1470.2498219461,-1477.953749939,-1367.5416588621
gdb_26275,CC(O)C1=CC=NC=C1,3.58173,1.14362,0.95883,3.6685,80.66,-0.2472,-0.0179,0.2293,1242.5095,0.149148,-402.007909,-401.999617,-401.998673,-402.041258,31.212,-1838.3553864721,-1849.150423799,-1859.226335812,-1716.4046599031
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_78794,CC1N2C3C2C1(C)C3=O,2.11035,1.83303,1.65047,2.3761,75.01,-0.2296,-0.004,0.2256,970.63,0.14647,-401.909843,-401.901588,-401.900644,-401.942313,31.516,-1776.8180888781,-1787.6363440381,-1797.712256051,-1654.315781898
gdb_94530,CC1COC1C(=O)C=O,2.4306,1.36908,1.12049,2.0995,68.82,-0.2437,-0.1003,0.1433,1137.0831,0.133234,-458.954434,-458.94521,-458.944266,-458.989719,31.822,-1680.3944284291,-1689.7154471151,-1699.198363123,-1566.140099745
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_95843,CC1CCCC(C1)C#N,2.27013,1.32089,1.06716,3.869,85.39,-0.3035,0.0388,0.3424,1256.216,0.196515,-367.264392,-367.255548,-367.254603,-367.297678,34.355,-2135.291390254,-2149.2948810981,-2161.742149622,-1986.8152307461
gdb_74587,CC1=CC2C3C2C(=O)C13,2.58209,1.87214,1.3235,3.1142,77.09,-0.2137,-0.0091,0.2046,986.1889,0.136524,-384.689231,-384.681991,-384.681046,-384.720765,28.869,-1787.3288646281,-1797.8961161881,-1807.378404687,-1671.232797029
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_35860,C#CC1OCCC11CN1,2.20608,1.69787,1.19881,1.4341,76.63,-0.2467,0.0319,0.2785,1081.0794,0.147844,-401.882937,-401.874595,-401.873651,-401.916639,31.629,-1759.9343317241,-1770.697993601,-1780.773905614,-1638.205115832
gdb_108829,CC1C=C(CO)C2NC12,2.87644,1.19932,0.94963,1.8887,80.84,-0.2294,0.017,0.2465,1287.4044,0.171675,-403.126571,-403.117842,-403.116898,-403.159942,33.448,-1912.4742395161,-1924.7721608981,-1936.034064921,-1777.1663563731
gdb_31682,c1c(coc1CO)C=O,4.98985,0.86577,0.74665,2.5357,71.22,-0.2399,-0.0518,0.1881,1425.3607,0.112154,-457.794942,-457.786624,-457.78568,-457.828683,29.433,-1580.6543829151,-1588.7668192671,-1597.0637432651,-1478.802142107
gdb_12703,CC1COC(C)C1C,3.24731,1.69958,1.31875,1.5318,77.52,-0.237,0.0768,0.3138,1037.0611,0.200401,-350.223742,-350.214833,-350.213889,-350.256688,33.784,-2025.5595189331,-2039.521594183,-2051.970117725,-1879.363727131
gdb_18538,O=C1CC2C=CCC12,3.63891,2.10257,1.62173,2.6448,69.32,-0.2389,-0.0189,0.2201,812.1742,0.131767,-346.62567,-346.61919,-346.618245,-346.656474,25.356,-1651.2918160271,-1661.446794174,-1670.336714177,-1543.8647852631
gdb_70019,CC12CC1C1OCCC21,3.18611,1.45781,1.28492,1.7144,81.0,-0.2321,0.0815,0.3137,1082.4098,0.184339,-387.068938,-387.06096,-387.060015,-387.101355,31.564,-2024.9131846631,-2038.5715455571,-2050.425818076,-1882.6292839671
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_9791,CC1(CN1)C(O)C#N,3.15651,1.78835,1.35197,4.8254,64.55,-0.2757,0.0213,0.2969,924.4206,0.130267,-379.906936,-379.898835,-379.89789,-379.939299,29.988,-1530.237799819,-1539.3743308591,-1548.264250862,-1423.172841748
gdb_98111,CNC(=N)C(=O)CC#C,4.92058,0.80621,0.69867,0.0834,78.01,-0.2323,-0.0619,0.1703,1571.5773,0.132791,-417.991724,-417.981281,-417.980336,-418.028786,35.842,-1679.594981963,-1688.151067178,-1697.633355677,-1566.351570278
gdb_102452,CCC(CO)C(=O)C=O,1.65707,1.32525,0.92352,1.6366,73.02,-0.2514,-0.0992,0.1522,1354.3387,0.155566,-460.176946,-460.166263,-460.165318,-460.213897,36.497,-1819.6800911231,-1829.862679666,-1840.5309601751,-1693.100230661
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_94300,CC1COC11CC(=O)C1,3.11891,1.18756,1.01921,3.1322,75.62,-0.2358,-0.0224,0.2134,1216.1374,0.157175,-423.020382,-423.01167,-423.010726,-423.054592,32.737,-1858.1106248101,-1869.530661101,-1880.199569119,-1730.066785851
gdb_63223,CC1(C)N=COC1C#N,2.338,1.6194,1.23286,2.9253,72.73,-0.275,-0.0045,0.2704,1056.706,0.135425,-418.038166,-418.029511,-418.028567,-418.072143,31.873,-1708.737754941,-1718.4158262481,-1727.898742256,-1593.558477991
gdb_117512,CCCC(C#N)C(N)=O,2.24727,1.0411,0.74815,0.5061,77.08,-0.2661,0.0109,0.277,1523.8509,0.158108,-419.267847,-419.257483,-419.256539,-419.304267,36.445,-1852.5220296561,-1862.90479357,-1873.573701588,-1725.504795421
gdb_14906,N#CC1CCOC=N1,4.99859,1.51088,1.23058,4.988,62.4,-0.2774,-0.0038,0.2736,923.9941,0.109524,-378.743541,-378.736766,-378.735822,-378.774832,24.688,-1428.048586678,-1436.240089164,-1443.944644666,-1333.681900731
gdb_130851,c1c(c(on1)C#N)C=O,2.32564,1.58515,0.94265,1.1391,67.23,-0.2908,-0.1114,0.1793,1100.7592,0.065874,-451.551456,-451.544233,-451.543289,-451.583807,25.085,-1267.67485653,-1272.9195767521,-1278.8445167301,-1191.33211159
gdb_92522,CN1CC2CCN2C1=O,2.88516,1.62934,1.17428,4.2103,76.47,-0.2286,0.0544,0.2831,1078.5594,0.161777,-419.236653,-419.228475,-419.227531,-419.269763,30.169,-1832.94751391,-1844.7020124981,-1855.370920516,-1703.8532248851
gdb_132122,NC1=C(F)OC(=N)N=C1,3.10237,1.47271,1.00176,4.3955,67.33,-0.2179,-0.0652,0.1527,1073.0531,0.089385,-494.044835,-494.037189,-494.036245,-494.077374,28.062,-1331.425378367,-1338.181140261,-1345.292072249,-1241.608760179
gdb_29316,Cc1c[nH]c(c1O)C#C,3.35869,1.26993,0.92678,1.8031,85.14,-0.1888,0.0061,0.1949,1217.0969,0.123076,-400.761547,-400.752346,-400.751402,-400.795225,33.97,-1684.103634128,-1692.551160286,-1701.441080289,-1575.7303197921
gdb_23356,CC(=NO)C1OC2CC12,3.27081,1.18443,0.97409,1.1919,74.54,-0.2367,0.0064,0.2432,1225.0051,0.14553,-438.996567,-438.987639,-438.986695,-439.031203,32.783,-1694.5623266311,-1704.957640725,-1715.033552738,-1573.163180473
gdb_73281,OC12CCC1CCOC2,2.33178,1.67511,1.34951,1.4252,77.51,-0.2405,0.0774,0.3179,1059.5146,0.184343,-424.22119,-424.213123,-424.212179,-424.253262,32.637,-1983.776832168,-1997.378717252,-2009.23361728,-1841.020417195
gdb_127978,CN=C1ON=C(N)C=N1,4.86301,1.10895,0.91022,4.5773,76.85,-0.2283,-0.084,0.1443,1232.5804,0.112025,-450.092557,-450.084149,-450.083205,-450.126366,30.49,-1445.660254272,-1453.714959796,-1462.011883794,-1343.130303744
gdb_42115,C1COCC=CCC=C1,2.13122,1.72398,1.08224,1.3295,84.84,-0.2324,-0.0008,0.2316,1158.5343,0.184915,-387.074346,-387.066183,-387.065239,-387.106615,32.741,-2028.3067533351,-2041.8490250641,-2053.703925092,-1885.9299813071
gdb_75756,CC1(CC(=O)C1O)C#N,2.71593,1.25115,1.12708,2.7534,70.06,-0.2717,-0.052,0.2197,1120.5524,0.121828,-437.903058,-437.893883,-437.892939,-437.936932,33.052,-1636.2272074641,-1644.6904213471,-1653.5803413501,-1527.72086122
gdb_124911,CC12CC1N1N=CC=C21,3.89372,1.49585,1.25928,3.1255,78.82,-0.2313,0.0032,0.2344,1015.8316,0.138017,-380.827025,-380.819925,-380.818981,-380.858319,28.079,-1712.920729935,-1723.5752052461,-1733.058121254,-1596.3138700101
gdb_3889,c1(c(non1)N)N,3.87306,3.53018,1.85767,4.6754,48.83,-0.2357,-0.0177,0.218,621.5313,0.080176,-372.711859,-372.705791,-372.704847,-372.741471,22.548,-1014.8075548,-1020.77516539,-1026.701360386,-941.269147581
gdb_82077,CC1C2NC2C1C(N)=O,2.47715,1.56095,1.14427,3.5256,75.11,-0.228,0.0353,0.2633,1109.5077,0.159552,-419.192521,-419.183653,-419.182709,-419.226561,33.664,-1805.2542867221,-1816.5758041001,-1827.244712118,-1676.7435810671
gdb_47240,C1C=CC=CCNC1=O,2.32524,1.63555,1.16215,3.3012,81.04,-0.2263,-0.0358,0.1905,1091.6772,0.150384,-401.981192,-401.973323,-401.972379,-402.013796,30.425,-1821.5902285191,-1832.6507021531,-1842.726614166,-1699.172007745
gdb_38564,C1C2C3C4C1OC4CN23,2.7561,2.32979,1.81136,1.4945,72.6,-0.2257,0.0746,0.3004,823.9596,0.152112,-401.924559,-401.91876,-401.917816,-401.954435,25.212,-1786.0525113221,-1798.4119285861,-1808.487840599,-1661.922445996
gdb_119984,CCOC1C(C)C1CC,1.96501,1.10041,0.84919,0.9983,90.32,-0.2325,0.0801,0.3125,1557.0679,0.226637,-389.480055,-389.468777,-389.467832,-389.517147,40.493,-2282.207562388,-2297.349354558,-2311.575611097,-2116.115342723
gdb_83341,CC1C2OCC1(C)C2O,2.07997,1.64142,1.50155,0.9353,77.72,-0.2291,0.0663,0.2954,1061.5022,0.182286,-424.206799,-424.197922,-424.196978,-424.239517,34.838,-1974.7463501491,-1987.839952943,-1999.694852971,-1832.39530599
gdb_26656,Cc1c(oc(c1N)C)C,2.18191,1.59657,0.93955,1.3625,85.28,-0.1777,0.0384,0.2161,1281.8443,0.16926,-403.196811,-403.186419,-403.185475,-403.231973,37.112,-1956.5504716761,-1967.8048455911,-1979.066749614,-1822.366457152
gdb_35241,N#CC1OC11CCCC1,3.59458,1.11799,0.96335,4.2148,76.56,-0.2869,-0.0011,0.2858,1237.1798,0.148401,-401.960159,-401.952005,-401.95106,-401.99377,30.6,-1808.391831722,-1819.273465291,-1829.348749795,-1686.605512511
gdb_78894,CC1C2C3C4C(CN14)N23,2.96225,2.03851,1.65367,0.5881,76.91,-0.2048,0.0664,0.2712,889.3615,0.162305,-381.988849,-381.982275,-381.981331,-382.019403,27.848,-1814.1241264371,-1826.8857769701,-1837.554684988,-1683.6819480801
gdb_104754,CNC1(CO)CC1C#N,2.72144,1.1873,0.95183,5.4114,77.1,-0.2341,0.0306,0.2647,1261.477,0.158178,-419.189828,-419.179826,-419.178882,-419.224962,35.84,-1803.564404985,-1814.174327157,-1824.843235175,-1675.740194176
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_103322,OCC1(O)C2CC1C2=O,3.33145,1.30154,1.12106,2.8774,68.75,-0.2455,0.0097,0.2552,1091.9199,0.135083,-458.914398,-458.906279,-458.905334,-458.946863,31.676,-1655.2714781051,-1665.285894236,-1674.768182735,-1539.2475740411
gdb_66911,OC12C3NC(=CC1=O)C23,2.9742,1.98986,1.38021,3.1834,70.93,-0.2424,-0.0887,0.1538,877.2615,0.099995,-436.568042,-436.56119,-436.560246,-436.598985,27.488,-1426.344272234,-1434.488084036,-1442.192012029,-1329.369658883
gdb_4817,CNc1ccn(c1)C,6.40419,1.22701,1.04965,1.5817,77.31,-0.165,0.0517,0.2167,1143.7345,0.154634,-344.005267,-343.996642,-343.995698,-344.039402,30.88,-1728.274620147,-1738.860069468,-1748.93660899,-1609.206669924
gdb_115942,OCC1COC2CC2C1,3.5508,1.08376,0.91553,2.5602,77.67,-0.2219,0.0708,0.2927,1311.1577,0.183855,-424.205253,-424.196638,-424.195693,-424.238538,33.351,-1973.7762212351,-1987.034231387,-1998.888503906,-1831.780974679
gdb_38538,C1C2NC3=NCCOC123,3.14444,1.80542,1.2927,2.3269,75.02,-0.2258,0.0164,0.2421,967.0946,0.138421,-417.954194,-417.947329,-417.946384,-417.985178,27.921,-1656.044569193,-1666.8458816101,-1676.328170109,-1538.987157806
gdb_88868,CC1OC1C1CCCO1,3.23411,1.20825,1.05482,1.4256,78.59,-0.244,0.0843,0.3284,1233.2693,0.183117,-424.2157,-424.206861,-424.205916,-424.249954,32.913,-1980.3318077581,-1993.449255894,-2005.303528413,-1838.9446174231
gdb_98082,CN(C)C(=N)C(=O)OC,3.21028,1.06145,0.87488,2.4603,76.1,-0.2264,-0.0216,0.2048,1381.0946,0.157176,-456.362529,-456.351915,-456.35097,-456.399027,36.071,-1775.259984031,-1785.485243186,-1796.153523695,-1648.035671826
gdb_59068,CC(C)C1C(O)C1C#C,2.11931,1.33552,1.03844,1.0564,85.03,-0.2472,0.037,0.2842,1273.9501,0.179106,-387.047849,-387.037307,-387.036362,-387.083308,38.914,-2011.679647362,-2023.7290751801,-2035.583347699,-1871.304629044
gdb_114324,COC1CC2C(C)C12O,2.20478,1.34792,1.18438,0.8196,79.3,-0.245,0.0834,0.3284,1208.6248,0.180528,-424.184374,-424.17462,-424.173676,-424.21865,36.317,-1960.6744608241,-1973.2177382251,-1985.072638253,-1819.3010756871
gdb_123574,C1C2CC3=CON=C3N12,3.95334,1.64054,1.26754,4.6191,70.12,-0.249,-0.0104,0.2386,940.6436,0.115814,-416.768693,-416.762587,-416.761643,-416.799069,24.78,-1539.9836420981,-1549.4841283581,-1557.781052356,-1435.915667011
gdb_62462,OC1(C#C)C2OCOC12,3.9086,1.23086,1.20548,1.474,68.41,-0.2355,0.0167,0.2523,1051.2117,0.110668,-457.68473,-457.676555,-457.67561,-457.717341,30.526,-1511.4953610071,-1519.697531146,-1527.993827635,-1408.934035029
gdb_95732,OC1COCC(=N)OC1,3.08008,1.27265,0.96213,3.1106,70.1,-0.2599,0.0143,0.2741,1196.4741,0.148667,-476.214,-476.205648,-476.204703,-476.247012,31.607,-1694.3276382651,-1705.083770034,-1715.159054538,-1571.653393819
gdb_121667,C1CN1C(=O)NCCO,3.75914,0.81831,0.72679,2.4749,74.72,-0.2396,0.0438,0.2835,1579.569,0.158913,-456.344978,-456.335154,-456.33421,-456.381619,34.319,-1764.2465735721,-1774.967564837,-1785.636472855,-1637.111995154
gdb_34587,C#CC1=NCC2(O1)CC2,4.3502,1.1052,0.95451,1.5379,79.31,-0.2374,-0.0297,0.2077,1221.049,0.123459,-400.711508,-400.703526,-400.702582,-400.744499,30.224,-1652.703711277,-1661.9161709061,-1670.806090909,-1543.8992982581
gdb_108159,COC12CN=C3OC1C23,3.43394,1.51981,1.27367,3.2745,69.57,-0.2232,-0.0537,0.1696,991.1794,0.121745,-437.726164,-437.718431,-437.717487,-437.758405,29.491,-1525.224630418,-1534.5927122791,-1543.482632282,-1415.693561977
gdb_2131,CC1=CCOC1=N,3.93021,3.13743,1.78323,2.9725,62.02,-0.2417,-0.0216,0.2201,692.0784,0.114427,-324.61015,-324.603684,-324.60274,-324.640433,23.651,-1396.796755951,-1405.182158718,-1412.887341729,-1304.54728537
gdb_45872,O=C1NC=CCC1C#C,2.03131,1.82063,1.27596,3.0961,76.33,-0.2228,-0.0135,0.2093,1033.0203,0.125006,-400.760454,-400.752379,-400.751435,-400.793139,30.771,-1683.417766791,-1692.571868083,-1701.461788086,-1574.421336018
gdb_27177,c1c[nH]c(c1O)N2CC2,2.9781,1.39027,1.02413,3.8127,77.35,-0.1787,0.0423,0.221,1152.1486,0.136795,-417.997351,-417.989129,-417.988184,-418.030363,31.35,-1683.125975106,-1693.0757578101,-1702.558046309,-1567.341151971
gdb_133022,CN=C1NC=NC(F)=N1,3.03967,1.3582,0.94421,3.3946,69.69,-0.233,-0.0572,0.1758,1150.7179,0.102312,-474.198404,-474.190768,-474.189824,-474.231203,27.347,-1415.520369493,-1423.170959221,-1430.874887214,-1319.129339512
gdb_79042,CC1C2C3N4CCC13C24,3.62944,1.60038,1.36391,1.6803,82.3,-0.2145,0.0811,0.2957,1008.8701,0.173098,-365.910181,-365.903212,-365.902268,-365.94111,29.215,-1913.363419769,-1926.7663845,-1938.028288523,-1776.77918332
gdb_125717,CC1=NOC(=N)NC1=N,3.19107,1.45566,1.00583,1.5293,74.42,-0.2542,-0.0609,0.1933,1118.1563,0.113069,-450.122367,-450.114326,-450.113382,-450.155222,29.996,-1464.366297562,-1472.651298889,-1480.948222887,-1361.237703448
gdb_73174,CC12OCC1CC2C#C,2.43639,1.45828,1.33482,2.0415,81.24,-0.2382,0.0449,0.2831,1088.1201,0.157668,-385.828617,-385.819899,-385.818955,-385.862061,33.358,-1874.4522141881,-1885.869112934,-1896.538020952,-1746.183727007
gdb_116359,COC1OCCC=C1C,2.29408,1.50801,0.96869,1.2627,82.39,-0.239,0.021,0.2601,1268.7213,0.182053,-424.233027,-424.223677,-424.222733,-424.267198,34.601,-1991.204656201,-2004.001447238,-2015.856347266,-1849.765382619
gdb_21912,C#Cc1conc1O,3.80581,1.90493,1.2695,1.1864,61.05,-0.2453,-0.028,0.2173,857.4655,0.071814,-397.361082,-397.354475,-397.353531,-397.391829,24.734,-1200.665680456,-1206.296946222,-1212.222513709,-1126.066155518
gdb_73684,CC12CCOC1OCC2,2.08483,1.94812,1.45962,2.7718,76.18,-0.2502,0.0728,0.323,1024.0165,0.185001,-424.251748,-424.243738,-424.242794,-424.284466,31.483,-2002.9522521901,-2016.589905287,-2028.4448053151,-1860.601208031
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_81212,OC1C2OC11CC(=O)C21,3.35277,1.37463,1.29529,1.394,66.86,-0.2549,-0.0461,0.2088,990.4888,0.110622,-457.622606,-457.615464,-457.61452,-457.65406,28.493,-1472.5119918911,-1481.362378827,-1489.6593028251,-1369.224638
gdb_103784,CC#CC1CC1(C)CO,4.39065,0.71451,0.6792,1.2144,90.23,-0.2256,0.0533,0.2789,1737.5088,0.179475,-387.055926,-387.044888,-387.043944,-387.093314,38.774,-2016.7480375551,-2028.4862209091,-2040.341120937,-1877.5834840981
gdb_124327,CC(=O)n1ccc(n1)N,3.91091,1.16994,0.90642,3.1842,76.53,-0.2195,-0.0305,0.1889,1231.2473,0.125175,-434.123866,-434.115474,-434.11453,-434.157023,31.068,-1613.9111048971,-1622.8650308181,-1631.754950821,-1504.594644534
gdb_113459,CCC1NC11CN2CC12,4.26704,0.93331,0.91483,2.2376,83.45,-0.2213,0.0728,0.2941,1396.0092,0.182938,-383.197655,-383.188974,-383.188029,-383.231194,33.402,-1944.809150777,-1958.025745335,-1969.880017854,-1802.8691250131
gdb_104787,CCC1(CO)CC2CN12,2.19201,1.54632,1.11391,0.6541,81.21,-0.229,0.0706,0.2996,1190.2996,0.193686,-404.298941,-404.289454,-404.28851,-404.333074,36.113,-2020.2953459321,-2033.89472098,-2046.342617013,-1872.094662875
gdb_12183,CC1CC(C#C)C1=O,3.76032,1.44507,1.20355,2.7316,72.15,-0.2379,-0.0245,0.2134,1027.576,0.128125,-346.582139,-346.573813,-346.572869,-346.615126,30.303,-1623.975721748,-1632.972318281,-1641.862865793,-1517.918543131
gdb_65453,OC1(CC1CC=O)C#C,4.04848,0.78004,0.74473,3.6516,77.69,-0.2412,-0.0215,0.2197,1517.8844,0.131777,-421.779,-421.769312,-421.768368,-421.81423,34.938,-1706.9838672861,-1716.014349305,-1725.497265313,-1592.951049279
gdb_42033,C1OCC2CCCCC12,3.05157,1.34199,0.99971,1.9365,84.72,-0.2372,0.0845,0.3217,1236.4158,0.210257,-388.319739,-388.311897,-388.310953,-388.351936,31.755,-2181.9504494581,-2197.471257064,-2210.512149102,-2026.1575350101
gdb_86905,CC1CC(CC2CO2)C1,4.17936,0.76748,0.7057,1.6285,86.73,-0.2609,0.0902,0.351,1688.8352,0.205251,-388.264309,-388.254801,-388.253857,-388.299494,35.542,-2147.1676255881,-2161.6430032001,-2174.683895238,-1993.2497080321
gdb_40683,C1OC1C1CC11COC1,3.56339,1.00368,0.90432,3.0943,76.53,-0.2437,0.0666,0.3103,1330.0912,0.158645,-422.95682,-422.948398,-422.947454,-422.990765,31.061,-1818.2248977521,-1829.8269116531,-1840.495819671,-1690.0147689081
gdb_18006,CN=C1NC2COC12,5.09688,1.50804,1.34916,3.5179,68.25,-0.2274,0.0138,0.2412,943.0275,0.131005,-379.874068,-379.866692,-379.865748,-379.905945,26.922,-1509.612834007,-1519.204309072,-1528.094856584,-1402.242906562
gdb_107773,CNC12CN3C(C13)C2=O,2.67763,1.68284,1.22524,2.2336,72.53,-0.2299,-0.0075,0.2224,1034.0557,0.135777,-417.941561,-417.933574,-417.93263,-417.974216,30.226,-1648.117247996,-1658.2144953151,-1667.697411323,-1532.108404148
gdb_91785,CC1CN2CC2(C)C1=O,2.45173,1.65741,1.19557,1.9112,78.84,-0.2356,-0.0207,0.2149,1109.0072,0.170499,-403.160511,-403.151564,-403.15062,-403.194062,33.745,-1933.771894976,-1945.9330193961,-1957.194923419,-1798.576963453
gdb_25267,c1c2n(cn1)C(=O)CC2,3.13377,1.75563,1.14102,3.5742,72.18,-0.237,-0.0399,0.1971,996.2867,0.11622,-416.886593,-416.87985,-416.878906,-416.918308,25.474,-1613.9669531981,-1623.0677162251,-1631.364640223,-1510.7392126621
gdb_74279,CC1=CC(CCC1)(C)C,2.31445,1.30005,1.04278,0.31,96.05,-0.2264,0.0346,0.261,1338.1326,0.229072,-352.394828,-352.385003,-352.384059,-352.428585,38.905,-2365.4027056081,-2381.4568958641,-2395.683779912,-2197.4737671001
gdb_126766,CCn1nc(c(n1)O)N,3.17534,1.16202,0.92714,0.9816,73.54,-0.1943,0.0133,0.2076,1276.0605,0.136834,-451.333844,-451.324718,-451.323773,-451.368238,33.032,-1596.727398441,-1606.108657991,-1615.59094649,-1481.193578906
gdb_102281,CCC(OC(N)=O)C=O,2.0244,1.29406,0.93943,2.601,69.54,-0.2546,-0.0256,0.229,1308.9876,0.144979,-476.28064,-476.270509,-476.269565,-476.316723,35.304,-1736.1448380251,-1745.784631283,-1755.860543296,-1615.3976737181
gdb_113815,CCC1CC1C1CN1C,3.87379,0.79762,0.7174,1.3321,91.58,-0.2156,0.0857,0.3013,1697.3393,0.216541,-368.369375,-368.359142,-368.358198,-368.40537,37.941,-2200.8265476871,-2215.7355340181,-2229.369422061,-2040.6793482881
gdb_60743,CN(C=O)C(=O)N1CC1,3.65113,1.10046,0.8959,4.3204,72.23,-0.2589,-0.0214,0.2375,1268.7293,0.135366,-455.17315,-455.164085,-455.163141,-455.207546,31.783,-1656.7655770341,-1666.185742142,-1675.66865815,-1541.593202683
gdb_65590,OC1(CC2CC2C1)C#N,3.52917,1.22721,1.20441,3.4658,75.31,-0.2838,0.0203,0.3041,1094.3456,0.148795,-401.960977,-401.953027,-401.952083,-401.993079,31.452,-1808.9051340841,-1819.9147794891,-1829.990691502,-1686.1719037921
gdb_39400,C1C2CCCC3OC2C13,2.32657,2.08473,1.67407,1.4804,79.9,-0.2339,0.0803,0.3142,941.2641,0.187013,-387.068597,-387.061839,-387.060895,-387.099286,28.996,-2024.6992040941,-2039.1231259681,-2050.978025996,-1881.3309678461
gdb_53769,[O-]C(=O)C#CCNC=[NH2+],3.42603,0.66263,0.57968,5.4863,75.37,-0.2446,-0.0418,0.2028,1814.9764,0.111064,-453.94247,-453.932686,-453.931741,-453.979801,33.324,-1512.3544208281,-1519.546301477,-1527.842597966,-1412.3947471641
gdb_23004,CC1CC1C(=NO)C#C,2.36657,1.17194,1.0029,0.4394,84.12,-0.2327,-0.0337,0.199,1281.2105,0.144813,-401.862423,-401.852773,-401.851829,-401.897245,35.655,-1747.061612098,-1757.0044922031,-1767.080404216,-1626.0352062861
gdb_274,CCCC(C)C,6.59674,1.69478,1.45846,0.0898,67.45,-0.3042,0.0859,0.3901,906.7075,0.188151,-236.917664,-236.909314,-236.90837,-236.949789,29.991,-1777.86477389,-1790.399893674,-1801.663680224,-1649.664057681
gdb_88357,CN1CC1C(C#C)C#C,2.15622,1.36396,0.91241,0.9486,84.2,-0.2308,0.0312,0.262,1289.1355,0.144077,-364.698393,-364.688614,-364.68767,-364.733146,35.996,-1780.807163591,-1790.669722544,-1800.745634557,-1659.99348333
gdb_11909,CC1CC2(CN2)CO1,3.66776,1.714,1.50847,2.3658,70.75,-0.2424,0.0741,0.3164,923.5713,0.16661,-365.043014,-365.035284,-365.03434,-365.075288,29.449,-1763.8895209511,-1775.925143571,-1786.594679098,-1637.0203788401
gdb_64825,CC1(CC1)NC(=N)C=O,3.73656,0.89542,0.86333,3.4836,79.2,-0.238,-0.0685,0.1695,1412.2298,0.15752,-419.206541,-419.196928,-419.195984,-419.241289,35.265,-1814.0519629021,-1824.9059860751,-1835.5748940931,-1685.985533619
gdb_24950,C1C=Cc2c1oc(=O)[nH]2,5.06423,1.30389,1.04361,4.5801,69.6,-0.1949,-0.0232,0.1717,1059.4189,0.102721,-436.739329,-436.732463,-436.731518,-436.770679,26.472,-1533.828406317,-1541.9634329931,-1549.666733477,-1437.109189129
gdb_11037,CC12CCC(O)C1O2,4.04958,1.70646,1.40699,2.0328,66.73,-0.2478,0.0797,0.3275,924.9852,0.153984,-384.942793,-384.935129,-384.934185,-384.974401,29.699,-1713.2708799571,-1724.4593654271,-1734.535904949,-1592.7213809851
gdb_86169,CC1CC(O)C=C1C#N,2.72695,1.19184,0.88962,3.9813,80.97,-0.2666,-0.0457,0.2209,1291.0888,0.147683,-401.981139,-401.972201,-401.971257,-402.014949,33.038,-1821.5569705421,-1831.946637055,-1842.022549068,-1699.895525622
gdb_99000,COC(=N)CC(=O)OC,4.99568,0.7453,0.67183,2.6781,70.79,-0.2601,0.0013,0.2614,1669.791,0.145639,-476.26099,-476.250812,-476.249867,-476.297869,34.387,-1723.814286175,-1733.4245865101,-1743.499871014,-1603.566619032
gdb_96884,CN=C1CC(O1)C1CO1,3.4797,1.06814,0.95824,2.8976,75.16,-0.2501,0.0315,0.2817,1286.1441,0.146611,-439.054516,-439.04568,-439.044736,-439.089096,31.381,-1730.925845672,-1741.378890594,-1751.454802607,-1609.49155901
gdb_56731,CC(C#N)C1(CC1)C=O,2.06248,1.38613,1.27571,5.7429,76.75,-0.2638,-0.0323,0.2315,1133.4164,0.145894,-401.966333,-401.957018,-401.956074,-402.000462,33.849,-1812.2660722881,-1822.4191679081,-1832.495079921,-1690.8048027391
gdb_1774,OC1CC1(O)C#C,5.09165,1.93539,1.76647,2.3038,56.83,-0.2422,0.0231,0.2653,731.6978,0.098941,-344.390227,-344.382893,-344.381949,-344.420997,27.548,-1271.064032639,-1278.0162048501,-1285.128391856,-1185.857723074
gdb_125165,Cc1c2n(nn1)CC=C2,3.45177,1.61224,1.11424,4.728,79.02,-0.2239,-0.0376,0.1863,1051.2245,0.126615,-396.94437,-396.937061,-396.936117,-396.976755,27.284,-1637.9516021961,-1647.5857478731,-1656.475667876,-1528.4067285571
gdb_124954,CC1=C(C=NO1)C1CO1,3.07916,1.27068,0.96198,3.5538,72.27,-0.2462,-0.0123,0.2339,1193.4504,0.123809,-437.861906,-437.85376,-437.852816,-437.895653,29.068,-1610.403957096,-1619.5128777401,-1628.4027977431,-1501.817917209
gdb_31073,Cc1c(nc([nH]1)O)OC,2.26511,1.48254,0.90624,1.3243,73.08,-0.1736,0.0559,0.2296,1253.9094,0.135526,-455.185322,-455.175931,-455.174987,-455.220002,33.374,-1664.403616582,-1673.6192137561,-1683.102129764,-1549.4094547871
gdb_68373,CC12CC(CC(=O)C1)O2,2.91207,1.53064,1.20894,2.5149,74.7,-0.2406,-0.0175,0.2232,1067.9612,0.159272,-423.051222,-423.043319,-423.042375,-423.083529,31.367,-1877.4630023701,-1889.3906934421,-1900.05960146,-1748.2250137841
gdb_55304,NC(=O)C1COC11CC1,2.63574,1.45253,1.05334,3.3795,72.14,-0.2288,0.0224,0.2512,1145.3873,0.146599,-439.07917,-439.070135,-439.069191,-439.113861,33.03,-1746.396452558,-1756.724623189,-1766.800535202,-1625.031819395
gdb_113762,CCC1OC1C(C)C=O,2.45593,1.09927,0.89656,3.0179,79.47,-0.2491,-0.02,0.2291,1410.4401,0.179409,-424.220846,-424.210489,-424.209545,-424.257093,36.688,-1983.5609690721,-1995.725858546,-2007.580758574,-1843.424404174
gdb_88427,CC1OC1C1(O)CC1C,2.94109,1.12932,1.00942,1.5496,79.94,-0.2337,0.0865,0.3202,1301.9949,0.180198,-424.196372,-424.18669,-424.185746,-424.23062,36.826,-1968.2033138061,-1980.791771855,-1992.646671883,-1826.812358417
gdb_102760,OCC(CC1CO1)C=O,2.69891,0.8941,0.74597,3.8798,71.99,-0.2504,-0.027,0.2234,1525.7162,0.156304,-460.137291,-460.12725,-460.126306,-460.173575,34.695,-1794.7962217281,-1805.381671049,-1816.050579067,-1667.7978127631
gdb_124338,CC(=O)n1ncc(n1)O,4.27151,1.15489,0.9142,2.0672,67.98,-0.2566,-0.0554,0.2011,1191.6012,0.101021,-470.035129,-470.027194,-470.026249,-470.068106,28.574,-1421.894605915,-1429.357570452,-1437.060870936,-1325.580132032
gdb_66723,CC12C3C4C3C1(O)C24C,1.95256,1.81062,1.77538,1.2185,79.45,-0.2083,0.0678,0.2761,990.5881,0.156838,-385.786361,-385.777702,-385.776758,-385.818984,33.702,-1847.9361938841,-1859.3901156611,-1870.059023679,-1719.1525218141
gdb_4245,N=C1NC(=O)OC=C1,3.98261,2.02244,1.3413,1.3199,59.97,-0.2574,-0.0411,0.2163,825.8887,0.08634,-414.723125,-414.716935,-414.71599,-414.753641,23.26,-1278.904130085,-1285.684992339,-1292.202928322,-1197.166062763
gdb_128554,COc1c2n(nn1)CC2,4.19886,1.24764,0.9798,3.6788,73.77,-0.2161,0.0094,0.2255,1177.0452,0.125819,-434.014586,-434.006837,-434.005893,-434.047347,27.978,-1545.3369213771,-1554.6943355851,-1563.584255588,-1435.77196745
gdb_39319,C1CC2C3NC3COC12,2.87129,1.75507,1.31717,2.5061,78.3,-0.2356,0.0699,0.3054,1013.8215,0.174397,-403.114652,-403.107529,-403.106585,-403.146061,29.294,-1904.994959745,-1918.3006605811,-1929.562564604,-1768.455903944
gdb_89806,OC1CC2(CC2)C2CC12,3.01075,1.35044,1.11204,1.3228,82.13,-0.2444,0.0752,0.3196,1163.4403,0.183871,-387.073426,-387.065286,-387.064342,-387.105768,33.117,-2027.729445055,-2041.286149491,-2053.141049519,-1885.3984811841
gdb_33292,N#CC#CC12CN(C1)C2,6.59541,0.69795,0.69794,3.3791,87.07,-0.2629,-0.0513,0.2115,1571.27,0.114293,-379.575367,-379.567912,-379.566968,-379.60806,27.843,-1555.3456899271,-1564.000294055,-1572.297218053,-1452.9876768651
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_34468,N#CC12NCC3OC1C23,3.735,1.50956,1.27066,4.0738,69.56,-0.2329,0.0087,0.2415,960.7935,0.114653,-416.761171,-416.754479,-416.753535,-416.792218,26.513,-1535.2635194,-1544.396285386,-1552.693209384,-1431.616602852
gdb_94707,CC1CC2CC2(C)CO1,3.22722,1.22832,1.06012,1.2114,85.78,-0.242,0.0849,0.3269,1261.4913,0.206677,-388.298845,-388.289943,-388.288999,-388.331809,35.442,-2168.839276412,-2183.6949244781,-2196.735816516,-2013.5276613671
gdb_97280,CN=CN(C=O)C(=O)N,2.66113,1.13895,0.80154,0.4087,72.12,-0.2603,-0.037,0.2233,1373.8584,0.123283,-471.27216,-471.262778,-471.261834,-471.306936,32.889,-1570.29107178,-1578.623136282,-1587.513056285,-1461.734524816
gdb_89544,OC1CC2(C1)C1CCN21,4.41947,1.02586,0.98282,1.3376,79.08,-0.2301,0.0744,0.3045,1266.8158,0.171504,-403.085465,-403.077386,-403.076442,-403.11803,32.08,-1886.6798545621,-1899.3856567941,-1910.647560817,-1750.8661991651
gdb_92609,CC1CC2CCOC2=N1,3.88637,1.23221,1.01862,3.6793,80.47,-0.2411,0.0318,0.2729,1214.6217,0.173741,-403.182639,-403.174875,-403.173931,-403.214831,30.578,-1947.6574141281,-1960.5608816951,-1971.822785718,-1811.6096978741
gdb_70934,OC12CC3(C1)CCCC23,3.23089,1.46248,1.2395,1.2585,82.27,-0.2517,0.0808,0.3324,1082.4208,0.184748,-387.038261,-387.030586,-387.029642,-387.070047,31.861,-2005.66309107,-2019.5115871911,-2031.366487219,-1862.983232195
gdb_100558,CCN(C)C(=O)N1CC1,3.267,1.0907,0.89876,2.8235,81.43,-0.2324,0.042,0.2743,1370.7144,0.181718,-420.41461,-420.404406,-420.403462,-420.450651,35.978,-1944.274513109,-1956.534783951,-1968.389683979,-1803.648491191
gdb_26368,CC(C)n1cccc1N,2.46691,1.35942,1.08579,1.5505,85.6,-0.1854,0.0552,0.2407,1229.9209,0.183084,-383.308779,-383.29906,-383.298116,-383.343783,36.269,-2014.5404608931,-2027.1057011091,-2038.960601137,-1873.519735814
gdb_97630,CNC(C#N)C#CCO,3.08602,0.71236,0.59617,2.8811,78.71,-0.257,-0.0049,0.2521,1825.4137,0.134148,-417.959885,-417.949339,-417.948395,-417.99803,35.392,-1659.615722912,-1668.1071747,-1677.590090708,-1547.051903474
gdb_8671,CC(CO)(CO)C#N,2.67064,1.62126,1.3081,2.1519,64.07,-0.2802,0.0203,0.3005,994.1397,0.140337,-401.006425,-400.99705,-400.996105,-401.040163,33.349,-1604.596361301,-1613.821998619,-1623.304914627,-1491.760830466
gdb_26824,Cc1c(nc(o1)C=O)N,3.41475,1.1552,0.86887,5.2346,78.21,-0.216,-0.0679,0.148,1266.4521,0.11198,-453.991691,-453.983015,-453.982071,-454.02533,30.672,-1543.241041317,-1551.1282019381,-1559.425125936,-1440.964604425
gdb_105129,CCC1(OC1C#N)C#C,2.50707,1.2239,0.9563,3.6946,77.19,-0.284,-0.0201,0.2639,1242.0929,0.121124,-400.705269,-400.69591,-400.694966,-400.739637,33.619,-1648.7886826261,-1657.1370623621,-1666.026982365,-1540.8483495001
gdb_89541,CC1CC2(O1)C1CCC21,4.32489,1.05326,1.03063,1.4,83.0,-0.219,0.0801,0.2991,1279.5589,0.182429,-387.045688,-387.037295,-387.036351,-387.078902,32.773,-2010.323600413,-2023.721545072,-2035.5764451,-1868.5398243901
gdb_57671,CC(C)(CC#N)OC=O,2.17705,1.17177,0.92926,6.229,73.33,-0.2822,-0.0039,0.2782,1307.856,0.144159,-439.128635,-439.11855,-439.117606,-439.163921,35.634,-1777.436185243,-1787.1054714241,-1797.1813834371,-1656.4449199351
gdb_81973,OC1C2CC2C(O)C1O,2.40977,1.75479,1.41598,1.4217,69.3,-0.2576,0.0592,0.3168,986.2391,0.161254,-460.151621,-460.143817,-460.142873,-460.183569,31.979,-1803.7884256981,-1815.777612652,-1826.44652067,-1674.069137709
gdb_46285,O=C1CCC11CC=CC1,3.01884,1.3214,1.21565,2.5502,80.51,-0.2366,-0.0186,0.218,1111.0848,0.159605,-385.912781,-385.904697,-385.903753,-385.946351,30.822,-1927.265881664,-1939.0806211161,-1949.749529134,-1799.076460617
gdb_6883,CC1(O)C(O)C1C=O,2.67832,1.59259,1.3353,3.6072,63.11,-0.2423,-0.0221,0.2202,977.9841,0.126956,-420.861814,-420.852977,-420.852033,-420.894887,32.099,-1526.122595797,-1534.797280213,-1543.687827725,-1419.60733561
gdb_9753,CC1(CO)COC=N1,3.56583,1.65097,1.52339,1.9266,64.12,-0.2515,0.0116,0.2631,898.085,0.142722,-401.013469,-401.005624,-401.00468,-401.045797,28.983,-1609.016534697,-1619.202260785,-1628.685804302,-1495.296216172
gdb_49396,O=CC1C2C3C1C(=O)N23,4.22638,1.19304,1.06237,2.9725,66.64,-0.2647,-0.051,0.2137,1077.1524,0.100303,-436.640953,-436.6339,-436.632956,-436.673005,26.25,-1472.0965809331,-1480.1142634261,-1487.818191419,-1375.8178750631
gdb_99327,CCC(=O)COC=NC,3.02329,0.73548,0.64379,1.36,80.38,-0.2437,-0.0224,0.2212,1802.4861,0.166771,-440.298338,-440.287416,-440.286472,-440.336795,36.939,-1883.5837251561,-1894.504891792,-1905.766795815,-1751.211329115
gdb_104394,CC1COCC1(C)CO,2.18774,1.39923,1.09397,1.0675,80.33,-0.2516,0.0599,0.3115,1237.6415,0.205534,-425.429965,-425.42006,-425.419116,-425.464546,37.587,-2114.4424037291,-2128.668032759,-2141.708924797,-1959.889447065
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_8209,CC12CC1(O)COC2,2.77616,2.3391,1.64418,1.4744,67.43,-0.2502,0.07,0.3202,848.4909,0.153718,-384.931538,-384.923797,-384.922853,-384.962916,30.06,-1706.208266162,-1717.348433439,-1727.424972961,-1585.5144401201
gdb_41884,C1OC2CCC=CCC12,2.863,1.4943,1.07722,1.5768,82.94,-0.2377,0.0206,0.2583,1152.1809,0.185554,-387.085229,-387.077448,-387.076504,-387.117655,30.893,-2035.1359337821,-2048.9179139491,-2060.772813977,-1892.8576806671
gdb_91530,[NH3+]C1CC2NC12C([O-])=O,2.57106,1.55684,1.13895,4.5359,69.21,-0.248,0.0008,0.2488,1073.8405,0.137665,-455.130093,-455.121953,-455.121009,-455.163083,30.866,-1629.746922021,-1639.7475329541,-1649.2304489621,-1513.692270016
gdb_27137,c1c[nH]c(c1O)NC=O,3.10937,1.3276,0.93037,2.5047,73.56,-0.1779,0.0068,0.1847,1169.7643,0.113457,-454.000956,-453.992416,-453.991472,-454.035541,30.63,-1549.054912202,-1557.027414047,-1565.324338045,-1447.372098824
gdb_72814,CC12CCC1C(=O)OC2,2.68582,1.59042,1.26055,4.4647,74.26,-0.2585,0.0115,0.2699,1055.6339,0.160415,-423.069169,-423.0612,-423.060255,-423.101628,30.828,-1888.7249063931,-1900.6111818711,-1911.27946238,-1759.5822991751
gdb_128648,COC1=NN(C)C(=N)O1,3.58622,1.21066,0.91561,2.9202,69.85,-0.1991,0.0379,0.237,1241.6721,0.123632,-471.207345,-471.198179,-471.197235,-471.243533,31.242,-1529.619075945,-1538.086682391,-1546.976602394,-1421.948571689
gdb_81448,OC1C2CC1C1(CC1)O2,3.55761,1.33412,1.25925,0.8399,75.31,-0.219,0.0672,0.2861,1068.3852,0.159831,-422.978418,-422.970877,-422.969933,-423.009964,31.037,-1831.777837134,-1843.932686464,-1854.601594482,-1702.0623141991
gdb_127782,Cn1c2c(con2)nn1,3.56832,1.70935,1.16424,1.0499,67.31,-0.2502,-0.0665,0.1836,959.8304,0.091009,-448.869873,-448.863125,-448.862181,-448.901391,24.767,-1306.26666003,-1313.585925006,-1320.696856994,-1215.670048155
gdb_8965,C#CCCC(=O)C#C,5.77026,0.91721,0.79908,2.5886,71.0,-0.262,-0.0629,0.1991,1330.3629,0.103155,-345.349817,-345.340997,-345.340052,-345.383982,30.737,-1478.534195764,-1485.443697363,-1493.147625356,-1386.587184521
gdb_12240,CCC1CC(=O)N1C,3.59649,1.46885,1.12343,3.8258,73.42,-0.2383,0.0395,0.2778,1092.546,0.164807,-365.096011,-365.087094,-365.08615,-365.129707,31.704,-1797.145615424,-1808.436384861,-1819.105920388,-1671.1687911111
gdb_17269,CC1CC1CC1CO1,5.35076,0.97792,0.91174,1.6974,75.9,-0.2581,0.0933,0.3513,1324.7357,0.17622,-348.97084,-348.962165,-348.961221,-349.00478,31.675,-1867.2038577291,-1879.5356645971,-1890.798196129,-1735.002771645
gdb_90086,CC1C2CC11CC(O)C21,2.68054,1.49665,1.30777,1.5262,84.43,-0.2271,0.0644,0.2915,1092.674,0.182571,-386.965214,-386.956984,-386.95604,-386.997369,33.389,-1959.8254411471,-1973.3256697731,-1985.180569801,-1817.3771330931
gdb_72273,OC12CC3OCC1NC23,2.80567,1.86485,1.63983,0.5429,69.87,-0.2195,0.0779,0.2974,890.8772,0.150448,-439.038412,-439.031725,-439.03078,-439.068932,28.448,-1720.8204407361,-1732.622002499,-1742.697287003,-1596.8384675341
gdb_16084,C#CC12CC=CC1N2,4.62504,1.7262,1.47818,2.031,72.48,-0.2329,-0.0019,0.231,857.5268,0.119538,-325.473324,-325.466587,-325.465643,-325.50389,26.771,-1543.765011332,-1552.8701669221,-1561.167718429,-1442.8220310651
gdb_96670,CN=C(C)OC1CC1O,2.96225,0.94219,0.89532,2.295,79.34,-0.2329,0.0238,0.2567,1441.9895,0.16733,-440.263263,-440.252649,-440.251705,-440.300689,37.041,-1861.573846981,-1872.688286389,-1883.950190412,-1728.554489161
gdb_50991,C#CCC1(CC1)NC=O,2.13742,1.36553,1.01991,3.0619,77.76,-0.2489,0.0237,0.2726,1220.7621,0.14566,-401.926211,-401.916784,-401.91584,-401.961071,34.573,-1787.08915619,-1797.171970802,-1807.247882815,-1666.08659572
gdb_79552,CN1C2C3NC3(C#N)C12,2.6098,1.71424,1.23633,4.1901,73.13,-0.2508,0.0031,0.2539,1004.629,0.125081,-396.853176,-396.845565,-396.844621,-396.885226,29.05,-1580.72654645,-1590.1711844091,-1599.061104412,-1470.971457296
gdb_11913,CC1CCC2(CO2)C1,4.35281,1.42093,1.22049,1.8806,74.67,-0.2538,0.0766,0.3303,1056.6234,0.177612,-349.007639,-348.999781,-348.998837,-349.040119,30.409,-1890.29556142,-1903.1400431411,-1914.402574673,-1757.1783121961
gdb_93355,CC1CCC(=O)C2NC12,3.09719,1.34505,1.05035,3.2486,79.05,-0.2326,-0.0167,0.216,1176.7402,0.172501,-403.164195,-403.155915,-403.15497,-403.19712,32.256,-1936.0836381321,-1948.6633110551,-1959.924587569,-1800.495885975
gdb_3329,OCC1OC2CC12,6.29452,1.95604,1.79304,2.5552,56.26,-0.2443,0.0676,0.3119,728.096,0.125421,-345.599154,-345.592741,-345.591796,-345.629473,24.26,-1401.824985568,-1411.132199056,-1419.429750563,-1302.964707672
gdb_82028,CC1C2CC2C1(C)C=O,2.18026,1.4518,1.36177,2.3243,82.41,-0.2484,-0.0207,0.2277,1122.6722,0.180817,-387.076433,-387.067169,-387.066224,-387.110114,35.257,-2029.6163646181,-2042.4677489381,-2054.322021457,-1888.1256352981
gdb_27404,c1(=O)nc(oc(n1)O)O,2.09462,2.03961,1.03337,3.8371,54.83,-0.2694,-0.0328,0.2366,1014.8034,0.067164,-525.894664,-525.887859,-525.886915,-525.926381,25.063,-1209.6892598761,-1215.195023842,-1221.11996382,-1132.436626886
gdb_83409,NC(=O)C12COC1C2O,2.87231,1.32082,1.13392,3.2877,65.52,-0.2457,0.0114,0.2571,1094.1676,0.123702,-475.000698,-474.992246,-474.991302,-475.033983,31.561,-1560.8213334611,-1569.7376088421,-1578.627528845,-1451.689360744
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_50397,C1C=C(CN1C=O)C=O,4.89786,0.90429,0.77063,2.6197,75.6,-0.2493,-0.0751,0.1742,1382.9085,0.124249,-437.931704,-437.923384,-437.92244,-437.96565,29.223,-1654.2028302781,-1663.2025643561,-1672.092484359,-1545.741664682
gdb_67266,OC12C3CC1C1C3CC21,2.66814,2.14211,1.71435,1.2467,77.54,-0.2411,0.0772,0.3184,877.4815,0.161905,-385.842388,-385.835909,-385.834965,-385.872672,28.217,-1883.0936406271,-1895.915532024,-1906.584440042,-1752.842225006
gdb_72654,CC12CCC1(O)CCO2,1.97636,1.86737,1.59021,2.301,77.13,-0.2392,0.0727,0.312,1019.7459,0.182236,-424.230849,-424.222123,-424.221178,-424.263658,34.531,-1989.837941599,-2003.0262982521,-2014.8805707711,-1847.5440007591
gdb_64905,NC1(CC1(O)C#N)C#C,2.03775,1.72164,1.10771,3.0897,73.73,-0.242,0.0035,0.2454,1085.6853,0.109865,-416.75217,-416.742863,-416.741919,-416.78574,34.628,-1529.615310891,-1537.107140842,-1545.40406484,-1427.55159955
gdb_99197,CCC(=O)CCC#CC,6.43889,0.49961,0.4703,2.5896,89.1,-0.2366,-0.0105,0.2261,2362.029,0.178368,-387.099982,-387.088305,-387.087361,-387.140692,38.705,-2044.3935740591,-2055.730779162,-2067.58567919,-1907.3136055
gdb_28859,c1cc(nccc1=O)O,3.59925,1.29482,0.95225,3.3678,77.13,-0.2446,-0.0847,0.1598,1132.6672,0.103062,-436.736713,-436.729569,-436.728625,-436.768843,27.023,-1532.1868427731,-1540.1474219471,-1547.85134994,-1435.957082605
gdb_60403,CC(O)CCC1OC1C,3.84635,0.63742,0.60006,1.0505,83.42,-0.2564,0.0723,0.3287,1950.8918,0.202968,-425.415452,-425.404603,-425.403658,-425.452241,39.251,-2105.3353656121,-2118.9686261461,-2132.008890675,-1952.16794882
gdb_8554,CC12CC3CC1(O)C23,2.89423,2.62899,1.70513,1.3277,71.54,-0.2261,0.0764,0.3025,817.2771,0.153846,-347.755493,-347.748272,-347.747328,-347.78623,29.163,-1732.4142970201,-1743.8813964861,-1753.957936008,-1611.574261381
gdb_55271,NC1=[NH+]C(CN1)C([O-])=O,3.50599,1.16689,0.92789,6.4243,66.56,-0.2245,0.0265,0.2509,1203.931,0.126475,-471.262788,-471.254459,-471.253514,-471.296377,30.735,-1564.410057432,-1573.402888911,-1582.292181405,-1455.108657285
gdb_132931,FC1=COC(=N)C=C1F,3.11194,1.37349,0.95291,1.9222,62.98,-0.2241,-0.0574,0.1667,1080.9619,0.076258,-521.887261,-521.88022,-521.879276,-521.919038,26.508,-1296.861555138,-1303.109034742,-1309.626970725,-1213.699669895
gdb_99676,COC(C#N)C1CCO1,2.57343,1.20427,0.87405,4.7509,72.85,-0.2644,0.0104,0.2748,1323.5912,0.146289,-439.058868,-439.049403,-439.048458,-439.094276,32.556,-1733.6567648401,-1743.7151066011,-1753.790391105,-1612.74205563
gdb_58452,CC(O)C1(C)CC(=O)C1,3.00635,1.02256,0.98396,3.4566,78.66,-0.2393,-0.0178,0.2215,1318.6097,0.179035,-424.239884,-424.229814,-424.228869,-424.27509,37.832,-1995.5074854141,-2007.8524699711,-2019.70674249,-1854.7176836471
gdb_118735,CCCC1(C)CC(=N)O1,2.93677,0.94253,0.83738,3.0331,84.39,-0.2564,0.0329,0.2892,1504.7579,0.192737,-404.369769,-404.359839,-404.358895,-404.404921,37.01,-2064.7405533841,-2078.0619419451,-2090.509837978,-1917.1793019981
gdb_85978,CC1CC(C)(O1)C1CO1,2.66638,1.31447,1.10055,1.5998,78.45,-0.2422,0.0838,0.3259,1216.2629,0.180596,-424.200092,-424.190778,-424.189834,-424.234084,35.127,-1970.5376472861,-1983.3570286471,-1995.2119286751,-1828.9860495931
gdb_58572,CC(C)C1(C)CCC=C1,2.26475,1.39534,1.19409,0.1207,93.3,-0.2346,0.0275,0.2621,1242.0761,0.2287,-352.378417,-352.368402,-352.367458,-352.412873,39.025,-2355.1046554091,-2371.0396189551,-2385.266503003,-2187.614345692
gdb_119362,CCCC12CC(N1)C2=O,3.01349,1.06193,0.92852,3.3198,80.33,-0.2454,0.0015,0.2469,1359.5421,0.170268,-403.09947,-403.090494,-403.08955,-403.133815,33.334,-1895.4681181071,-1907.6110447661,-1918.872948789,-1760.7714287301
gdb_62935,CC1(O)C2COCC1O2,2.60112,1.67732,1.51976,2.0935,70.34,-0.2381,0.0689,0.307,971.3033,0.159041,-460.135203,-460.127086,-460.126142,-460.167156,32.141,-1793.4859829361,-1805.2787595731,-1815.9476675911,-1663.769832492
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_35355,C#CC1NC2=NCCC12,3.02321,1.42567,1.22284,2.3916,79.09,-0.2322,0.0154,0.2476,1059.2079,0.137461,-380.812711,-380.805105,-380.80416,-380.844807,29.845,-1703.938566109,-1714.2755218661,-1723.757810365,-1587.834968402
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_71000,CC12CC3(COC13)CO2,3.10632,1.58155,1.45248,2.2282,76.0,-0.2326,0.045,0.2776,988.7825,0.159442,-422.912272,-422.904905,-422.903961,-422.943493,30.381,-1790.27062682,-1802.534662716,-1813.203570734,-1660.35116346
gdb_17766,N#CCC1C2CC1C2,5.38107,1.24289,1.20391,4.0782,72.82,-0.3096,0.038,0.3475,1032.7771,0.144137,-326.689822,-326.682927,-326.681982,-326.721475,26.43,-1679.2768349,-1690.059949556,-1699.542865564,-1565.644995144
gdb_72251,CC12NC3COC1C23O,2.38059,1.78033,1.4947,1.73,71.53,-0.2138,0.0668,0.2806,977.5928,0.147873,-439.02623,-439.01831,-439.017366,-439.058151,31.179,-1713.176126098,-1724.203969264,-1734.279881277,-1590.073293005
gdb_113936,COC1CC1CC(C)O,2.90278,0.81765,0.72548,0.9397,83.32,-0.235,0.0747,0.3097,1674.3147,0.203149,-425.400845,-425.39008,-425.389136,-425.437194,39.146,-2096.1693416491,-2109.8553129391,-2122.896204977,-1942.7258208971
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_119729,CCCC12CCC1OC2,3.34221,0.96519,0.86362,1.905,85.32,-0.2375,0.0679,0.3053,1466.5758,0.205674,-388.264997,-388.255674,-388.254729,-388.299599,35.055,-2147.5993517801,-2162.1908185571,-2175.231083086,-1993.3155964771
gdb_38095,C1C2N=CN3C=NCC123,3.32897,1.90898,1.39381,0.9221,73.88,-0.2305,-0.0063,0.2243,899.5573,0.128042,-396.93081,-396.924493,-396.923548,-396.961359,25.612,-1629.442580156,-1639.699214761,-1648.588507255,-1518.745599993
gdb_51445,O=CCC1N2CC2C1=O,3.25618,1.08311,0.89168,1.241,70.78,-0.2495,-0.0405,0.209,1258.1058,0.122578,-437.85744,-437.849197,-437.848253,-437.891475,29.57,-1607.601501902,-1616.649554173,-1625.539474176,-1499.1961846071
gdb_84247,CC1N=C2OC3C2C13O,2.56769,1.99398,1.36916,2.9022,69.67,-0.2224,-0.0527,0.1698,935.282,0.121589,-437.742776,-437.735105,-437.734161,-437.77438,30.525,-1535.648809926,-1545.055797345,-1553.945717348,-1425.718018252
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_8705,COC(C)(CO)C=O,2.58822,1.71525,1.36481,2.7024,64.6,-0.2393,-0.0259,0.2134,990.5469,0.149332,-422.065881,-422.05587,-422.054926,-422.100795,34.473,-1653.8338549861,-1663.5489493241,-1673.6254888461,-1535.102877096
gdb_32491,c1c(c[nH]c1C=O)CO,6.2194,0.81555,0.73625,1.6235,78.64,-0.2288,-0.0476,0.1812,1462.0814,0.125374,-437.936092,-437.927742,-437.926798,-437.969801,30.249,-1656.95633977,-1665.9372485781,-1674.827168581,-1548.346454541
gdb_81726,OC1C2CC2(C#N)C1=O,3.19132,1.32442,1.0448,4.5097,68.75,-0.2579,-0.0457,0.2121,1089.9029,0.100114,-436.679567,-436.671491,-436.670546,-436.71243,29.364,-1496.3272134591,-1503.7029542451,-1511.406254729,-1400.557417388
gdb_25888,c1c(nc([nH]1)N)C(=O)N,4.18223,1.09738,0.87069,5.2033,70.39,-0.2077,0.0044,0.2121,1245.9978,0.114914,-450.208057,-450.199513,-450.198569,-450.241379,31.38,-1518.137543772,-1526.1069080721,-1534.40383207,-1415.301996361
gdb_122174,CN1CC1(C)CCCO,3.06931,0.71627,0.69521,1.3231,86.87,-0.2198,0.0817,0.3015,1785.4234,0.215033,-405.517243,-405.506114,-405.505169,-405.553981,40.278,-2156.939195736,-2171.2853064941,-2184.918567028,-1997.0022118521
gdb_3809,COc1ccon1,7.82487,2.12515,1.68907,1.6323,51.94,-0.2515,-0.0015,0.25,694.6579,0.090849,-360.497728,-360.491704,-360.49076,-360.527704,21.39,-1189.917706304,-1196.802735052,-1203.321926053,-1110.59052856
gdb_82141,CC1C2NC2C1NC=O,2.98872,1.17033,1.00892,4.0963,77.31,-0.2379,0.0342,0.2721,1229.6625,0.160095,-419.190862,-419.182189,-419.181245,-419.22488,32.277,-1804.213249291,-1815.657130924,-1826.326038942,-1675.688738438
gdb_114633,COC1CC2CC12OC,2.2889,1.40527,1.02713,0.9204,79.65,-0.2392,0.0857,0.3249,1256.2369,0.180766,-424.173473,-424.163907,-424.162963,-424.208056,35.039,-1953.8339852151,-1966.4952343081,-1978.350134336,-1812.653245341
gdb_131237,c1c(nnn1CC=O)O,4.9763,0.86721,0.78642,1.3611,65.65,-0.2387,-0.0508,0.188,1365.5594,0.100316,-470.002236,-469.994147,-469.993202,-470.036344,28.418,-1401.253952378,-1408.620280529,-1416.323581013,-1305.649191174
gdb_94963,OC1CCC2C1OC2=O,3.48546,1.35793,1.18077,4.099,66.85,-0.2707,0.0085,0.2792,1047.8237,0.137503,-459.003447,-458.995912,-458.994968,-459.035496,29.05,-1711.1505270461,-1721.531408433,-1731.014324441,-1594.8655792381
gdb_81879,CC1N2CC2(C=O)C1=O,3.03729,1.3375,1.02934,2.7915,71.8,-0.2527,-0.0545,0.1982,1142.1167,0.122136,-437.864419,-437.855848,-437.854904,-437.897889,30.752,-1611.980887213,-1620.823116532,-1629.713036535,-1503.2210273331
gdb_120608,CCCC1NC1(C)C=O,3.3648,0.78592,0.69965,2.2094,85.61,-0.2537,-0.0322,0.2215,1702.0208,0.191963,-404.35039,-404.339776,-404.338831,-404.386719,37.707,-2052.580056473,-2065.472228878,-2077.919497402,-1905.7573831801
gdb_66729,CC12C3C4C(N14)C23C=O,2.80051,1.63556,1.26947,3.2182,75.13,-0.232,-0.0256,0.2063,1003.8603,0.122656,-400.64333,-400.635708,-400.634764,-400.675511,28.868,-1609.921402675,-1619.3597655441,-1628.249685547,-1500.608707366
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_22902,CN1CCC(=NO)C1=O,2.91319,1.37101,0.9553,3.6078,76.2,-0.2346,-0.0376,0.1969,1197.9263,0.136118,-455.142615,-455.133777,-455.132833,-455.176482,31.759,-1637.604589719,-1647.16719937,-1656.650115378,-1522.100263107
gdb_78226,CC1C2N1C(C)C2(C)C,2.18749,1.48751,1.21724,1.5067,89.26,-0.2207,0.0769,0.2975,1215.2475,0.215879,-368.377996,-368.367973,-368.367029,-368.41183,39.015,-2206.236302776,-2221.2770659971,-2234.91095404,-2044.733056428
gdb_45012,N=C1CN2CC2C(=O)O1,2.45733,1.87461,1.2385,2.1327,67.9,-0.2676,-0.0311,0.2366,977.8474,0.11419,-453.960359,-453.953238,-453.952294,-453.992144,27.24,-1523.579929329,-1532.442866445,-1540.739790443,-1420.140090751
gdb_88771,OC1CC1C1OC2CC12,3.37056,1.17462,1.14074,2.3324,74.33,-0.2283,0.0715,0.2998,1155.8141,0.158853,-422.952498,-422.944345,-422.943401,-422.985523,31.764,-1815.512803854,-1827.283617676,-1837.952525694,-1686.72536673
gdb_102687,C#CCOC(CO)CO,2.65236,0.93152,0.82974,1.966,74.36,-0.2554,0.0263,0.2817,1452.3437,0.156847,-460.101562,-460.091495,-460.09055,-460.137123,36.34,-1772.3759526671,-1782.945086754,-1793.613367263,-1644.923854695
gdb_30235,OC1CN2C1=COC2=O,3.71977,1.32927,1.04524,3.8859,64.39,-0.2209,0.0043,0.2252,1070.404,0.101887,-473.824644,-473.817361,-473.816417,-473.856841,27.135,-1450.688483889,-1458.561211803,-1466.265139796,-1354.244743152
gdb_84886,CC1N=COCC11CN1,2.30285,1.76899,1.30572,2.1678,75.65,-0.247,0.0261,0.273,1040.4362,0.16126,-419.193631,-419.185544,-419.1846,-419.226144,31.148,-1805.950821712,-1817.762423619,-1828.431331637,-1676.481909814
gdb_100334,CCC(CC)(CC#C)O,2.39757,1.10738,0.93113,1.4825,87.21,-0.2547,0.046,0.3008,1400.1166,0.201574,-388.266112,-388.254759,-388.253814,-388.302338,42.079,-2148.2990243151,-2161.616647822,-2174.656912351,-1995.034343628
gdb_23913,C1CC1(C(F)(F)F)N,2.90567,1.9157,1.65019,1.0427,50.18,-0.26,0.087,0.3469,813.6506,0.103886,-510.217337,-510.209776,-510.208832,-510.249259,28.342,-1310.59019704,-1318.287849943,-1325.9924054451,-1216.6772001
gdb_97694,CCC#CC1(CN1)C#C,2.93818,0.80091,0.69367,2.2909,89.85,-0.2328,0.0181,0.251,1687.0272,0.145072,-364.72282,-364.71279,-364.711846,-364.760013,35.794,-1796.1353259341,-1805.8403801281,-1815.916292141,-1676.8527676331
gdb_16833,CC1CC(C)C2CC12,3.359,1.721,1.35827,0.2757,81.05,-0.2603,0.0862,0.3465,1020.5581,0.201802,-313.08404,-313.075981,-313.075037,-313.11587,32.155,-2074.571109378,-2089.0671947871,-2101.515718329,-1927.931041204
gdb_68196,CC12CC(O1)C(C2)C#C,3.80757,1.18457,1.12182,1.289,81.05,-0.2418,0.0499,0.2918,1158.6286,0.158847,-385.84701,-385.838813,-385.837869,-385.879382,32.678,-1885.9939872251,-1897.7378181601,-1908.406726178,-1757.0528103961
gdb_119467,CCOC12CC1C(C)C2,4.77758,0.8277,0.78776,0.7713,87.19,-0.238,0.0929,0.3309,1589.5012,0.204291,-388.261035,-388.251205,-388.250261,-388.296072,36.864,-2145.113161122,-2159.3864808361,-2172.427372874,-1991.102372234
gdb_127482,Cn1c(cc(n1)N)C=O,2.67426,1.33746,0.89759,2.7813,78.27,-0.2121,-0.0575,0.1547,1235.9926,0.124906,-434.098442,-434.089641,-434.088697,-434.132644,31.303,-1597.957316081,-1606.654590821,-1615.544510824,-1489.296602623
gdb_73614,CC12CCCC1N2C=O,2.30561,1.62188,1.26886,3.7884,79.77,-0.2446,0.0109,0.2554,1092.1641,0.171569,-403.171585,-403.163032,-403.162088,-403.2045,32.544,-1940.7209296421,-1953.1292926081,-1964.391196631,-1805.1269023951
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_109863,CC1C2OC2(C)C1CO,2.30639,1.43749,1.04158,1.0259,78.46,-0.2435,0.0736,0.3171,1226.6454,0.180408,-424.19277,-424.183012,-424.182068,-424.227003,36.366,-1965.9430263881,-1978.4837937531,-1990.338693781,-1824.5426583641
gdb_104619,CC1CC(CO)(C1)C#C,2.51785,1.14089,0.93343,1.5094,85.13,-0.253,0.0436,0.2965,1355.9254,0.18046,-387.048123,-387.038192,-387.037248,-387.082908,37.489,-2011.851584828,-2024.2844206451,-2036.139320673,-1871.053625444
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_108450,OCC12CCC1CC2=O,2.3222,1.64141,1.19184,3.2875,75.29,-0.2447,-0.0282,0.2165,1091.1751,0.159037,-423.017009,-423.008494,-423.00755,-423.050501,32.178,-1855.994036953,-1867.5376925171,-1878.206600535,-1727.499646532
gdb_96120,CC1COCC2CC12C,2.10417,1.72757,1.19561,1.2478,84.71,-0.2428,0.0794,0.3222,1158.7869,0.206906,-388.291186,-388.282289,-388.281345,-388.324095,35.353,-2164.033184981,-2178.891970592,-2191.93286263,-2008.687056941
gdb_88840,CN1CC1C1OCC1O,3.01693,1.17206,0.92425,3.2607,76.61,-0.2212,0.055,0.2762,1298.5244,0.169557,-440.217697,-440.208226,-440.207281,-440.253136,34.116,-1832.980771887,-1844.8124540821,-1856.073730596,-1698.714553684
gdb_124289,CC(=O)c1cc(on1)N,4.50008,1.03897,0.84907,3.4287,70.65,-0.2287,-0.0511,0.1776,1291.5367,0.111766,-453.965134,-453.956544,-453.9556,-453.998877,30.94,-1526.576284804,-1534.517411199,-1542.814335197,-1424.3651088481
gdb_118708,COCC1(C)C2CC1C2,3.23836,1.10819,0.96749,0.9394,87.18,-0.2502,0.0847,0.335,1343.9655,0.205626,-388.221432,-388.212158,-388.211214,-388.255738,35.372,-2120.261922195,-2134.884136913,-2147.925028951,-1965.792424228
gdb_57401,CC(C)(C)C1C2CC1C2,2.84577,1.1901,1.17292,0.0569,92.53,-0.2859,0.0816,0.3675,1265.617,0.228933,-352.305116,-352.29575,-352.294806,-352.338691,37.706,-2309.1076182,-2325.4498350871,-2339.676719135,-2141.064473054
gdb_55172,CC(=O)C1OC2CCC12,2.98802,1.31734,1.26923,3.5272,74.83,-0.2371,-0.0184,0.2188,1106.6217,0.158049,-423.008369,-422.999706,-422.998762,-423.042798,31.716,-1850.5723591931,-1862.0231434251,-1872.692051443,-1722.665944705
gdb_80266,CC1C2OC(=N)C=CC12,2.75828,1.52281,1.35963,4.0818,80.45,-0.2359,-0.0358,0.2001,1031.4035,0.1492,-401.952569,-401.944695,-401.94375,-401.985058,30.445,-1803.629038412,-1814.686374501,-1824.761659005,-1681.138654103
gdb_114967,CCC1CN=C2OCC12,3.03299,1.28807,1.06102,3.7414,78.67,-0.2458,0.0197,0.2655,1199.2703,0.172431,-403.128079,-403.119877,-403.118932,-403.160969,31.477,-1913.4205230881,-1926.049141713,-1937.310418227,-1777.8108081161
gdb_112330,OCC1OC(=N)N2CC12,2.97271,1.35132,1.03254,2.7849,69.62,-0.2622,0.0222,0.2844,1140.8538,0.137249,-455.125593,-455.117707,-455.116762,-455.15839,29.85,-1626.923131521,-1637.08312974,-1646.565418239,-1510.747370279
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_63776,CC1(O)CC2C1N2C=O,3.14215,1.37481,1.22587,4.101,72.55,-0.244,0.0128,0.2567,1071.9094,0.145975,-439.062482,-439.053867,-439.052923,-439.095406,32.761,-1735.9245823661,-1746.5163067771,-1756.59221879,-1613.4511408001
gdb_23990,C#Cc1ccc(o1)C#N,5.04652,0.99923,0.83408,4.6561,84.55,-0.2422,-0.067,0.1751,1257.3406,0.077588,-398.359196,-398.351794,-398.35085,-398.39132,27.253,-1432.3100002971,-1438.3322041701,-1444.850140153,-1349.7034605191
gdb_127588,Cn1ncc(n1)CC#C,6.00024,0.90223,0.7942,0.8265,77.14,-0.2508,-0.0043,0.2465,1395.1494,0.124198,-396.904202,-396.895378,-396.894434,-396.940032,30.717,-1612.745820684,-1621.429290226,-1630.319210229,-1505.36271555
gdb_67010,CC12C3CC1(C)C(=O)C23,2.16651,1.71119,1.56753,3.5811,79.8,-0.2285,0.0137,0.2422,1014.707,0.158316,-385.877105,-385.868585,-385.867641,-385.909882,32.587,-1904.87887058,-1916.4200161081,-1927.088924126,-1776.1918348961
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_23960,c1c[nH]c(c1C#N)C#N,1.9869,1.91474,0.97508,7.359,76.39,-0.2597,-0.065,0.1947,1089.0739,0.080395,-394.599725,-394.592502,-394.591558,-394.631786,26.322,-1422.369002719,-1428.5029031941,-1435.020839177,-1339.362739708
gdb_75702,CN1C(=O)C2CN2C1=O,2.29922,2.11862,1.19875,1.5776,66.65,-0.2688,-0.0324,0.2364,982.79,0.113636,-453.997554,-453.989736,-453.988791,-454.03094,28.023,-1546.920126584,-1555.345689927,-1563.641986416,-1444.484929915
gdb_91983,CN1CC2NC2C1C#C,2.38406,1.67645,1.10206,2.2239,82.13,-0.2074,0.0499,0.2572,1125.7811,0.159315,-381.99894,-381.990462,-381.989518,-382.031802,32.743,-1820.456319756,-1832.023193153,-1842.692101171,-1691.462432171
gdb_72439,CC12CCC(O1)C1OC21,2.35472,2.21786,1.54066,2.7395,72.89,-0.25,0.0861,0.3361,929.5631,0.160923,-423.020058,-423.012966,-423.012022,-423.051061,29.444,-1857.9073118941,-1870.3439127651,-1881.0128207831,-1727.8510515721
gdb_22849,C1CC(=NO)CCOC1,3.06276,1.16111,0.91701,0.8884,78.79,-0.2405,0.0128,0.2533,1286.1898,0.172152,-440.250141,-440.241505,-440.240561,-440.283499,33.141,-1853.339673883,-1865.6953260931,-1876.957230116,-1717.7676094511
gdb_75330,CC1=CCC2CC2(C)C1,2.57728,1.40218,1.06144,0.2529,91.85,-0.2258,0.0348,0.2606,1254.5297,0.206524,-351.17664,-351.167679,-351.166735,-351.209634,35.695,-2228.8303918301,-2243.6496443741,-2256.690536412,-2073.7936257271
gdb_5038,Cn1ccncc1=O,3.56656,2.32415,1.41955,4.0599,67.36,-0.2262,-0.0563,0.1698,822.6726,0.109211,-378.777619,-378.770826,-378.769882,-378.808817,24.88,-1449.43283838,-1457.613045704,-1465.317601206,-1355.007794096
gdb_15635,CCC1=CCOC1C,3.07055,1.63355,1.23805,1.7056,77.64,-0.2242,0.0242,0.2484,1063.0136,0.176525,-349.020801,-349.012062,-349.011118,-349.054471,31.855,-1898.5548348781,-1910.8464811701,-1922.109012702,-1766.184321364
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_69528,CC12OC1C1(O)CC21O,2.43446,1.66233,1.31015,2.1229,67.79,-0.2207,0.0544,0.2751,1020.6479,0.132435,-458.873481,-458.864731,-458.863787,-458.906172,33.807,-1629.5956923521,-1639.214150304,-1648.697066312,-1513.713605322
gdb_20333,C#CCn1nccn1,5.66266,1.36661,1.30817,0.1699,64.91,-0.2654,-0.0087,0.2567,932.448,0.096729,-357.605209,-357.598284,-357.59734,-357.637458,24.573,-1329.315693109,-1336.524516501,-1343.636075998,-1242.183558423
gdb_90723,CC1OC2C1CC21CN1,4.19261,1.15023,1.04251,1.2113,79.6,-0.2344,0.0657,0.3,1215.2631,0.171271,-403.089846,-403.081679,-403.080734,-403.122698,31.842,-1889.4289714911,-1902.079552931,-1913.340829445,-1753.795411177
gdb_98052,CC#CC(=O)C(=O)NC,4.02636,0.7942,0.66891,0.5113,79.47,-0.2426,-0.0793,0.1633,1660.7992,0.121421,-437.907595,-437.89705,-437.896106,-437.946151,34.277,-1639.074215797,-1646.67774235,-1655.567662353,-1533.505866691
gdb_8854,OCC(=O)C(O)C=O,4.02985,1.19932,1.0857,2.6706,56.15,-0.2726,-0.0708,0.2017,1073.3688,0.103338,-456.820411,-456.811767,-456.810823,-456.854408,29.588,-1363.808607821,-1370.826668477,-1378.531223979,-1270.98810405
gdb_119361,CCCC12CC(C1)C2=O,3.00899,1.04771,0.9204,2.8222,83.48,-0.2351,0.0155,0.2505,1384.4502,0.18227,-387.070381,-387.061364,-387.06042,-387.104716,33.813,-2025.8186801501,-2038.8250591931,-2050.679959221,-1884.7383417161
gdb_55752,NC(=O)OC12CN(C1)C2,4.19629,1.12713,1.02889,3.4461,69.16,-0.2455,0.0491,0.2945,1172.6088,0.136835,-455.110185,-455.102147,-455.101203,-455.143405,30.4,-1617.254472849,-1627.3190897,-1636.802005708,-1501.344147914
gdb_57097,CC(C#N)C1CCCC1,2.88059,1.07798,0.82638,4.0556,85.84,-0.3101,0.0376,0.3477,1425.8561,0.195576,-367.25523,-367.245704,-367.244759,-367.290727,34.934,-2129.542152796,-2143.117682502,-2155.564951026,-1982.453415687
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_100432,COC(C)=NCC1CN1,3.19938,0.80878,0.71654,2.1997,82.57,-0.2375,0.028,0.2655,1650.6979,0.181054,-420.380635,-420.370247,-420.369303,-420.417876,36.26,-1922.954894834,-1935.09970402,-1946.954604048,-1783.081883716
gdb_75310,CC1=CCC2NC12C#C,2.4182,1.66906,1.15562,1.1106,85.16,-0.2259,0.0105,0.2364,1100.3146,0.147122,-364.769857,-364.76145,-364.760506,-364.802426,32.791,-1825.651466767,-1836.3749680681,-1846.450880081,-1703.4673068501
gdb_56132,C(C(=O)N)NC(=O)C=O,4.87978,0.71288,0.62441,6.1775,65.42,-0.2457,-0.0682,0.1775,1650.4514,0.110161,-491.143971,-491.134125,-491.133181,-491.180717,33.011,-1502.122259074,-1509.274606656,-1517.571530654,-1401.539468973
gdb_20673,Cc1conc1C#N,3.45716,1.99067,1.27323,4.9915,62.08,-0.285,-0.0611,0.224,872.4969,0.084294,-377.530793,-377.523853,-377.522909,-377.562395,24.291,-1294.88992186,-1301.200779873,-1307.7193433651,-1214.089352984
gdb_108415,OCC12CCN1C2C=O,2.58668,1.33032,1.12323,1.6848,73.6,-0.2464,-0.0384,0.208,1142.7202,0.146591,-439.034421,-439.025564,-439.024619,-439.068499,32.213,-1718.3160523171,-1728.75591955,-1738.831204054,-1596.5667561371
gdb_20372,c1cn(nn1)C2CC2,6.27713,1.47114,1.3176,4.6961,67.31,-0.2534,0.0009,0.2543,921.6501,0.121022,-358.822433,-358.815903,-358.814959,-358.85378,24.416,-1465.283088211,-1474.516883146,-1482.814434653,-1364.213978635
gdb_26148,CC(C)c1cc[nH]c1N,2.46665,1.2528,1.01891,1.1508,85.49,-0.1922,0.0544,0.2466,1287.5065,0.183045,-383.312182,-383.302183,-383.301239,-383.348172,36.804,-2016.67587402,-2029.0654117161,-2040.920311744,-1876.273872815
gdb_119599,OCCC12CC1CC=C2,4.05548,0.91008,0.83441,1.2006,83.94,-0.2251,0.0227,0.2478,1439.8574,0.18304,-387.083683,-387.074842,-387.073898,-387.117457,33.916,-2034.1658048681,-2047.282625495,-2059.137525523,-1892.733433885
gdb_96797,CN=C1OC(=O)C2NC12,2.99612,1.43684,1.04017,3.3124,70.09,-0.265,-0.0285,0.2364,1114.7662,0.11305,-453.95797,-453.950218,-453.949274,-453.990708,28.346,-1522.080810328,-1530.547789265,-1538.844713263,-1419.238987827
gdb_19002,O=C1CN2C3CC2C13,5.15866,1.96837,1.70973,2.3026,65.06,-0.224,-0.0185,0.2056,761.5524,0.120908,-362.615769,-362.61009,-362.609146,-362.645414,23.093,-1496.474678074,-1506.243110677,-1514.540662184,-1394.697738346
gdb_46071,O=C1NC(CO1)C1CN1,3.96946,1.04451,0.91242,4.652,68.68,-0.2593,0.0466,0.3059,1259.2937,0.138401,-455.162382,-455.154518,-455.153574,-455.195604,29.058,-1650.008560122,-1660.182363539,-1669.665279547,-1534.099490205
gdb_49606,N=CN1C2CC2CC1=O,2.89108,1.55364,1.09668,5.2447,75.67,-0.2382,-0.0144,0.2238,1087.8156,0.137338,-418.032135,-418.024305,-418.023361,-418.064941,29.431,-1704.953248162,-1715.1490143941,-1724.631930402,-1589.039158173
gdb_37512,C1C2C3OC4C3N1CC24,3.29539,2.1662,1.92641,1.2071,71.62,-0.2219,0.0726,0.2945,792.8457,0.153304,-401.908946,-401.903705,-401.902761,-401.938211,23.98,-1776.2552133051,-1788.964780591,-1799.040692604,-1651.7417399801
gdb_31012,Cc1cc(c([nH]1)O)CO,3.49738,1.11372,0.87166,1.5459,76.93,-0.1724,0.055,0.2273,1319.4241,0.148123,-439.124616,-439.115573,-439.114628,-439.158217,33.876,-1774.9142265721,-1785.237377131,-1795.312661635,-1652.865608599
gdb_78246,OC1C2C1C(O)CC2O,2.1602,1.62411,1.2448,2.3514,70.69,-0.2455,0.0673,0.3129,1075.9383,0.159157,-460.141627,-460.132846,-460.131902,-460.174767,33.876,-1797.5171007521,-1808.893211413,-1819.5621194311,-1668.545803491
gdb_130317,c1c(c(no1)N)N2CC2,3.03826,1.43688,1.02771,3.5318,71.66,-0.2165,0.0092,0.2257,1118.4578,0.125717,-434.021192,-434.013397,-434.012452,-434.053877,29.512,-1549.482245831,-1558.810794625,-1567.700087119,-1439.86960122
gdb_84481,CC1C=CC2(CC2)C1=O,2.85868,1.49437,1.12685,2.4651,82.87,-0.2361,-0.0151,0.221,1129.6477,0.159169,-385.918589,-385.910195,-385.909251,-385.95157,32.317,-1930.9104539361,-1942.5306655981,-1953.199573616,-1802.3514300881
gdb_7719,N=C1NC(=N)OCO1,3.9513,2.01306,1.37813,3.0909,58.75,-0.2483,0.0092,0.2575,830.1895,0.098422,-431.950994,-431.944538,-431.943594,-431.981863,24.169,-1272.947187148,-1280.449057243,-1287.56061674,-1184.437042698
gdb_56343,[O-]C(=O)CCCNC=[NH2+],5.22664,0.51999,0.49418,21.9335,132.47,-0.133,-0.0911,0.042,2138.3907,0.157507,-456.305265,-456.29485,-456.293906,-456.342873,36.191,-1739.3263086551,-1749.676442101,-1760.345350119,-1612.79853144
gdb_62330,OC1(C#C)C2C3OC3C12,4.27044,1.31495,1.17115,3.2492,70.66,-0.2396,0.0205,0.2602,1027.9022,0.110209,-420.493594,-420.486181,-420.485237,-420.525056,30.028,-1528.231653546,-1536.912613052,-1545.20953705,-1425.205343399
gdb_71440,CC12CC3C1C2OC3=O,4.07624,1.38985,1.25467,4.6013,71.44,-0.2595,0.0104,0.27,1021.6815,0.137223,-421.841111,-421.834002,-421.833058,-421.872416,28.325,-1745.9590787851,-1756.6079065151,-1766.090822523,-1629.4632879531
gdb_96630,CN=C(N)C(=O)OC=N,3.24297,0.96411,0.74735,3.2653,73.41,-0.2479,-0.0566,0.1913,1470.4099,0.122359,-471.232235,-471.222468,-471.221524,-471.267687,33.694,-1545.237774955,-1553.328248492,-1562.218168495,-1437.105424075
gdb_27143,c1nc(c(o1)OC=O)O,3.41942,1.18315,0.91822,3.4728,58.52,-0.2354,-0.0209,0.2144,1159.7584,0.076848,-509.795406,-509.78774,-509.786796,-509.828709,26.728,-1296.0081428981,-1301.862801868,-1308.380737851,-1213.3733652151
gdb_112198,CCC1OC(=O)C11CC1,2.51279,1.3153,0.97467,4.31,76.53,-0.2678,0.0113,0.279,1262.1298,0.158534,-423.050172,-423.041291,-423.040347,-423.084021,32.767,-1876.80411792,-1888.11810519,-1898.787013208,-1748.533748212
gdb_130096,c1c(nn2c1OCC2)N,4.8504,1.27167,1.02602,1.8584,72.57,-0.1921,0.0451,0.2372,1115.7012,0.127968,-434.078622,-434.071287,-434.070343,-434.110401,28.107,-1585.520087701,-1595.137290635,-1604.027210638,-1475.338919936
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_72672,CC12CNC1(CO2)C#C,2.39193,1.491,1.43909,2.1749,78.49,-0.2278,0.0186,0.2464,1042.4552,0.14605,-401.871196,-401.862518,-401.861574,-401.904208,33.212,-1752.566748555,-1763.1195674081,-1773.195479421,-1630.404551453
gdb_16658,CC1C(O)CC2CN12,2.77513,2.34662,1.73127,2.4482,70.29,-0.2231,0.0668,0.29,845.3113,0.166786,-365.045771,-365.038213,-365.037269,-365.076993,29.901,-1765.6195632641,-1777.763117432,-1788.432652959,-1638.090281685
gdb_26290,CN(C)c1cnccn1,3.64081,1.2849,0.96238,2.3714,85.59,-0.2054,-0.0315,0.1739,1211.5337,0.149331,-398.173595,-398.164974,-398.164029,-398.207535,30.892,-1781.449732807,-1792.037692164,-1802.112976668,-1659.509673891
gdb_59980,CC(C)CC(O)C(C)C,2.8362,0.78348,0.72339,1.3372,92.63,-0.2597,0.0672,0.3268,1791.3944,0.249189,-390.709023,-390.696948,-390.696004,-390.746603,44.556,-2425.5444231861,-2441.9631961711,-2457.376072229,-2246.387466141
gdb_13081,CN1CCC1CC#N,3.66988,1.46224,1.10749,4.1226,72.98,-0.2263,0.0332,0.2595,1068.9707,0.153956,-343.979558,-343.97123,-343.970286,-344.01269,29.987,-1712.141991266,-1722.91381076,-1732.990350282,-1592.444649516
gdb_125819,Cc1c(con1)N2CC2,2.92674,1.43013,1.01363,3.6342,75.04,-0.2214,-0.0004,0.221,1152.4859,0.136182,-417.971098,-417.962999,-417.962055,-418.00419,29.921,-1666.651981329,-1676.67894764,-1686.161863648,-1550.917358914
gdb_59630,CC(C)C1CCC(C)=C1,3.16052,0.96304,0.77609,0.3092,96.56,-0.224,0.0336,0.2575,1589.2967,0.228488,-352.389272,-352.37902,-352.378076,-352.424275,38.968,-2361.916265604,-2377.7025095171,-2391.929393565,-2194.7692033101
gdb_87544,CC1OC11C2OC2C1=O,2.73319,1.53657,1.15043,2.6921,66.56,-0.2445,-0.0439,0.2006,1056.1581,0.109942,-457.704908,-457.69694,-457.695996,-457.737603,29.287,-1524.1572376091,-1532.4893021111,-1540.786226109,-1421.648622387
gdb_5021,Cc1c[nH]cnc1=O,3.38021,2.31532,1.38571,7.041,66.48,-0.2307,-0.0207,0.2101,840.6768,0.109338,-378.786231,-378.77935,-378.778406,-378.817295,25.597,-1454.836945888,-1462.9619324201,-1470.666487922,-1360.327815398
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_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_126043,CC1NC1C1=CNN=C1,3.71913,1.0541,1.0304,3.4835,78.43,-0.2243,0.0234,0.2477,1233.9379,0.150277,-398.12529,-398.117201,-398.116256,-398.158599,30.417,-1751.137910562,-1762.0597047071,-1772.134989211,-1628.801893467
gdb_44432,O=C1OC2C3CC12OC3,3.65653,1.54747,1.51146,5.0755,65.99,-0.2604,-0.0083,0.252,901.0217,0.113198,-457.674401,-457.667995,-457.667051,-457.705069,25.908,-1505.0138205461,-1514.3260541061,-1522.622978104,-1401.2332445811
gdb_105633,CCC1(NCC1O)C#N,2.03264,1.47211,1.15149,3.1551,75.98,-0.2571,0.018,0.2751,1170.8492,0.158896,-419.197595,-419.188123,-419.187179,-419.231961,34.803,-1808.438267388,-1819.3807693301,-1830.049677348,-1680.132129667
gdb_124297,CC(=O)Cc1ccno1,3.70257,1.05672,0.93108,1.1145,72.1,-0.2463,-0.0356,0.2107,1249.587,0.123184,-437.903455,-437.894942,-437.893997,-437.938476,29.829,-1636.4763285371,-1645.3549533781,-1654.244245872,-1528.689735116
gdb_13314,C#CCC1OCCO1,5.72332,1.23205,1.07371,1.6738,66.62,-0.2509,0.0545,0.3054,1081.3415,0.129736,-383.704648,-383.696666,-383.695722,-383.738439,28.194,-1564.1753690661,-1573.387201186,-1582.277748698,-1458.3666840131
gdb_44194,O=C1OC2C(CC12)C#N,5.47751,1.02704,0.94291,1.3691,66.08,-0.2949,-0.0161,0.2788,1166.3813,0.101867,-436.705249,-436.698018,-436.697074,-436.737537,26.556,-1512.4428995971,-1520.348885488,-1528.052813481,-1416.312285851
gdb_51424,N=COC1C2CCC1O2,3.95344,1.04151,0.99165,1.7585,74.23,-0.2605,0.0188,0.2793,1243.3055,0.148779,-439.059481,-439.051623,-439.050679,-439.093955,29.302,-1734.0414278571,-1745.108176581,-1755.184088594,-1612.540625241
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_37409,C1C2C3C4CC(C3O4)N12,3.60075,1.81626,1.6949,1.5541,72.79,-0.2287,0.0853,0.3141,856.6364,0.151869,-401.882723,-401.876962,-401.876018,-401.912494,25.586,-1759.8000447981,-1772.1833074041,-1782.259219417,-1635.6040910271
gdb_22127,ON=C1CC(O)(C1)C=O,3.78237,0.92145,0.87568,1.5464,70.56,-0.2541,-0.0436,0.2105,1321.0393,0.121171,-474.975499,-474.966677,-474.965733,-475.009355,32.717,-1545.0087341701,-1553.692831221,-1562.582751224,-1436.2350690921
gdb_55065,CC(=O)C1CC1OC=N,2.86152,1.04405,0.91268,4.3849,75.66,-0.25,-0.0182,0.2317,1346.7943,0.14505,-439.083676,-439.074076,-439.073131,-439.119502,33.618,-1749.2240081121,-1759.197636158,-1769.272920662,-1628.5715976641
gdb_133620,CC(C)(C)CC(F)(F)F,2.56631,1.03994,1.02563,2.03,67.82,-0.3236,0.0665,0.3901,1290.1918,0.165102,-534.679822,-534.669843,-534.668899,-534.714975,37.376,-1844.874577473,-1856.3874850961,-1867.6493891191,-1710.7426461961
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_102321,CCC(CC(C)O)C=O,2.66752,0.91976,0.72601,3.2147,83.66,-0.2326,-0.0011,0.2314,1635.9399,0.2019,-425.446122,-425.434712,-425.433768,-425.483405,40.441,-2124.5810666421,-2137.8622946271,-2150.903186665,-1971.7236392961
gdb_129811,c12c(onc1nno2)N,3.70851,1.66608,1.15067,4.8827,61.76,-0.2312,-0.084,0.1472,929.6429,0.066324,-484.780163,-484.773562,-484.772618,-484.811023,25.064,-1113.639594791,-1119.2733705931,-1125.1983105711,-1035.745020094
gdb_89514,CC12CC(O)C1OCC2,2.2957,1.73282,1.29558,2.5544,77.43,-0.2367,0.0683,0.305,1074.4282,0.183042,-424.22124,-424.212674,-424.21173,-424.254143,33.673,-1983.8082076181,-1997.096965711,-2008.951865739,-1841.573252624
gdb_19820,CC1CC2C3OC3C12,3.51152,2.18803,1.8518,1.6869,70.06,-0.2497,0.0716,0.3213,799.8091,0.154415,-347.742646,-347.735891,-347.734947,-347.773169,27.271,-1724.352688897,-1736.112207557,-1746.188747079,-1603.3783663321
gdb_89682,CC1CC2(CC12O)C=O,2.68659,1.27476,1.05731,3.0734,79.27,-0.2327,-0.016,0.2167,1200.1939,0.157506,-423.015865,-423.006873,-423.005929,-423.049332,34.045,-1855.2761666571,-1866.5205004281,-1877.189408446,-1726.7660885111
gdb_124207,CC(=N)Nc1c[nH]nn1,4.7533,0.99162,0.8247,3.8505,75.95,-0.2157,-0.0107,0.2051,1318.2626,0.126387,-430.250876,-430.242769,-430.241825,-430.284482,29.987,-1532.735913148,-1541.868051625,-1550.757971628,-1423.34101416
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_63581,CC1(O)CC11OCC=C1,3.05631,1.35366,1.16,0.772,79.73,-0.2084,0.0189,0.2272,1129.1991,0.157415,-423.012356,-423.003539,-423.002594,-423.045564,33.866,-1853.0742375761,-1864.4283854221,-1875.096665931,-1724.4016345991
gdb_42009,C1CC2OCCCC2=C1,2.96965,1.52522,1.14272,1.3255,84.25,-0.2257,0.0227,0.2484,1127.2252,0.185854,-387.112662,-387.104869,-387.103924,-387.145392,30.729,-2052.3503881791,-2066.124838238,-2077.979110757,-1910.2628978
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_56791,CC(C#N)C1=CCCC1,2.90053,1.04619,0.9555,3.9943,85.6,-0.2478,0.0049,0.2527,1342.8249,0.171786,-366.051596,-366.042464,-366.04152,-366.086048,33.489,-2002.102605004,-2014.148267768,-2025.410171791,-1867.729082762
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_56952,OC(C#N)C1NC1C#N,3.88882,1.0384,0.90224,4.8378,67.24,-0.3057,-0.0129,0.2927,1218.4919,0.100907,-432.848571,-432.840113,-432.839169,-432.882295,30.069,-1441.503634656,-1448.639039495,-1456.3429674881,-1345.913933668
gdb_20509,CC#Cc1ncon1,9.50798,1.0244,0.93014,1.4887,67.7,-0.2597,-0.0421,0.2176,1180.2129,0.083748,-377.497399,-377.49011,-377.489166,-377.531871,24.26,-1273.934886314,-1280.0267436861,-1286.545307178,-1194.9352682681
gdb_39221,C1C2OCC3CC(O3)C12,2.657,1.98726,1.47102,2.3876,74.17,-0.2444,0.0707,0.3151,941.5321,0.161826,-422.986588,-422.979701,-422.978757,-423.017559,28.483,-1836.9045856641,-1849.46982588,-1860.138733898,-1706.8282450541
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_70055,CC12CC1C=C1CCC21,2.9667,1.56228,1.26189,0.4948,88.69,-0.2149,0.0201,0.235,1086.486,0.184023,-349.929345,-349.921599,-349.920654,-349.96099,32.032,-2073.9931735891,-2087.7977440801,-2099.652016599,-1931.480859617
gdb_95126,CC1OCC2NC12C=O,2.64578,1.51507,1.15085,1.7087,73.52,-0.2538,-0.042,0.2118,1091.1597,0.147623,-439.078473,-439.070223,-439.069279,-439.111241,30.937,-1745.959078785,-1756.7798439811,-1766.855755994,-1623.387745815
gdb_24351,c1c2c(co1)NCCN2,3.50512,1.54488,1.11099,2.2048,74.48,-0.1859,0.0281,0.214,1051.2334,0.140171,-418.018504,-418.011448,-418.010504,-418.049912,28.476,-1696.399672983,-1707.081131181,-1716.564047189,-1579.608325412
gdb_9240,CCC(O)C#CC#C,6.3772,0.78146,0.71765,1.2872,83.57,-0.2476,-0.0236,0.224,1538.298,0.12727,-346.550217,-346.540825,-346.539881,-346.584462,33.368,-1603.94437945,-1612.272051389,-1621.162598901,-1498.676607155
gdb_82405,CC1C2NC2CCC1=O,2.25042,1.80886,1.18232,4.0437,78.31,-0.2338,-0.0068,0.227,1094.7954,0.172619,-403.162403,-403.154081,-403.153136,-403.195441,32.113,-1934.959142004,-1947.5124595491,-1958.773736063,-1799.4422983641
gdb_15152,CC#CCCC1CC1,8.26454,0.6545,0.64097,0.1223,84.7,-0.2387,0.0657,0.3044,1802.0895,0.175627,-311.838557,-311.828883,-311.827938,-311.875251,33.517,-1920.870937445,-1932.5764903311,-1943.838394354,-1790.654034819
gdb_42442,C#CCNC(=O)N1CC1,4.53293,0.79577,0.74952,2.956,77.0,-0.247,0.0266,0.2736,1527.4982,0.134664,-417.974574,-417.965155,-417.964211,-418.010592,33.206,-1668.8332026131,-1678.031857044,-1687.514773052,-1554.934671532
gdb_112647,CCC1OC(N)=NC1C,2.27377,1.36094,0.93436,1.5636,80.07,-0.219,0.0588,0.2778,1320.0867,0.183266,-420.446672,-420.437138,-420.436194,-420.481073,35.878,-1964.393706667,-1977.074408539,-1988.929308567,-1822.738569989
gdb_85178,CC1OC(=N)C1N1CC1,2.28839,1.64406,1.14043,1.4937,76.6,-0.2364,0.0195,0.2558,1119.6924,0.159264,-419.174452,-419.165769,-419.164825,-419.208092,32.324,-1793.915826601,-1805.3534331441,-1816.022341162,-1665.154117346
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_122684,OCCCC1CCCO1,4.92227,0.63042,0.58466,2.3583,83.03,-0.2386,0.0833,0.3219,1937.0963,0.205902,-425.432958,-425.422815,-425.421871,-425.46974,36.08,-2116.3205381661,-2130.3968200541,-2143.437712092,-1963.1487288111
gdb_50790,N=C(OC=O)C#CC#N,5.37654,0.62588,0.56232,2.8189,76.03,-0.3045,-0.11,0.1945,1760.2264,0.064127,-451.544503,-451.53591,-451.534966,-451.579341,28.268,-1263.3117864531,-1267.696819345,-1273.621759323,-1188.529656396
gdb_126801,CCn1c(c(cn1)N)O,3.07598,1.26437,0.97285,1.8864,75.34,-0.2057,0.0416,0.2473,1234.9638,0.149117,-435.282884,-435.273814,-435.27287,-435.317189,33.282,-1713.353711145,-1723.659291452,-1733.735203465,-1591.386669342
gdb_11620,CC(C)OCC1CC1,4.93372,0.89634,0.84735,0.8815,79.84,-0.2454,0.0874,0.3328,1469.5159,0.198447,-350.191914,-350.182247,-350.181303,-350.227117,35.033,-2005.587162481,-2019.0735859091,-2031.522109451,-1860.807658492
gdb_80572,CC1CC2C(O)C2(C)O1,2.34563,1.50874,1.27802,1.8922,78.11,-0.2322,0.0753,0.3075,1129.9398,0.181912,-424.224903,-424.215932,-424.214988,-424.258086,35.057,-1986.1067730851,-1999.1413900331,-2010.996290061,-1844.047520611
gdb_92379,CC1CC2CNC12C#N,2.12986,1.66144,1.25319,3.4169,80.33,-0.2436,0.0105,0.2541,1094.2777,0.160497,-382.052328,-382.04396,-382.043015,-382.085168,32.099,-1853.957770248,-1865.5936696351,-1876.261950144,-1724.9500774651
gdb_98041,COC(=O)C#CCC#C,5.89575,0.58838,0.53856,2.197,78.97,-0.2698,-0.0357,0.2341,1962.7982,0.109002,-420.584906,-420.574856,-420.573912,-420.622514,33.521,-1585.530755354,-1592.556973627,-1600.853897625,-1486.3611155211
gdb_86865,CC1CC(OC1=O)C=O,2.873,1.2351,0.9839,2.3991,68.24,-0.2696,-0.0488,0.2208,1203.4221,0.13482,-459.02301,-459.014391,-459.013447,-459.057101,30.892,-1723.4264856131,-1733.127147244,-1742.610063252,-1608.422911183
gdb_91420,CC1CC2CC(O2)C1C,2.47102,1.63205,1.2691,1.678,84.07,-0.2347,0.0796,0.3143,1117.3707,0.207909,-388.292302,-388.283984,-388.283039,-388.324551,33.992,-2164.7334850251,-2179.9555983471,-2192.995862876,-2008.9732010451
gdb_44184,O=C1CC2C(OC12)C#N,5.38925,1.03515,0.94456,3.2319,66.9,-0.2603,-0.0607,0.1996,1167.6956,0.100349,-436.665383,-436.657886,-436.656942,-436.698018,27.306,-1487.4266258031,-1495.1656943001,-1502.869622293,-1391.51375768
gdb_108191,OCC12COC(O1)C=C2,3.27268,1.50272,1.3457,0.9145,66.95,-0.2507,-0.004,0.2467,982.9624,0.136986,-458.943924,-458.936606,-458.935662,-458.97563,29.07,-1673.7993088391,-1684.316359679,-1693.799275687,-1557.2991254441
gdb_123181,OCCCOCC1CO1,7.78618,0.45306,0.44224,3.4781,77.49,-0.2563,0.0765,0.3328,2429.7203,0.179818,-461.316585,-461.305929,-461.304985,-461.354359,36.165,-1906.9622004601,-1918.938837234,-1930.793737262,-1767.527818133
gdb_59505,CC(C)C1CN1CC=O,2.38387,1.08202,0.81332,2.6988,83.46,-0.2383,-0.0239,0.2144,1466.0957,0.191184,-404.328386,-404.317998,-404.317054,-404.364473,37.497,-2038.7723484371,-2051.8063378761,-2064.254233909,-1891.797817966
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_50650,O=CC1CCOC(=O)O1,3.30954,1.19654,0.91382,3.764,62.47,-0.2757,-0.0529,0.2228,1190.7997,0.111812,-494.948142,-494.940008,-494.939064,-494.982285,28.359,-1540.1129089521,-1548.340179451,-1556.6371034491,-1438.25690309
gdb_12361,OC1CCC=CC1=O,2.89723,2.22466,1.51643,2.5571,67.51,-0.2351,-0.0547,0.1804,851.2648,0.131726,-383.773664,-383.766418,-383.765474,-383.805239,27.435,-1607.4835302101,-1617.1572089541,-1626.047756466,-1500.284285213
gdb_12244,CCC1OC(=N)C1N,3.26769,1.5461,1.1811,1.6158,69.55,-0.2467,0.0218,0.2686,1057.4417,0.154165,-381.120592,-381.111956,-381.111012,-381.153943,31.244,-1663.966242809,-1674.544162022,-1684.620701544,-1544.150301858
gdb_129966,NC1=NC(=NN1)C1CO1,5.7542,0.97328,0.88121,4.1327,68.35,-0.2257,0.0125,0.2382,1272.0268,0.114734,-450.125454,-450.117562,-450.116618,-450.158846,28.826,-1466.303417845,-1474.681918013,-1482.978842011,-1363.511796064
gdb_114151,COC1CC2(CC12)C#C,4.918,0.9279,0.85543,1.0662,84.8,-0.2335,0.0377,0.2713,1382.2917,0.157472,-385.81949,-385.810471,-385.809527,-385.853233,34.033,-1868.724939545,-1879.9529580821,-1890.6218661,-1740.644077555
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_98128,CNC(=O)C(=N)NC=O,4.65689,0.87345,0.73893,1.9592,70.39,-0.2591,-0.0536,0.2054,1469.1247,0.124787,-471.27694,-471.267644,-471.2667,-471.311868,31.965,-1573.2905648,-1581.676595076,-1590.566515079,-1464.829399204
gdb_37037,C1C23COC12CC=CC3,2.88355,1.76469,1.41999,1.7067,79.08,-0.2251,0.0227,0.2479,974.2289,0.161449,-385.8601,-385.853027,-385.852083,-385.891245,29.258,-1894.208080035,-1906.657231086,-1917.326139104,-1764.496949663
gdb_32965,[NH3+]CCC1=NC=C([O-])O1,3.57498,0.90353,0.74571,5.5929,77.65,-0.1838,-0.0091,0.1746,1472.9381,0.135378,-455.157264,-455.148084,-455.14714,-455.191835,33.15,-1646.7969690601,-1656.1449706331,-1665.627886641,-1531.7344087841
gdb_27522,OC1=NC(=O)OC(=N)O1,2.14085,2.05546,1.04864,2.3888,56.27,-0.3008,-0.0533,0.2474,1006.3679,0.066368,-525.888126,-525.881169,-525.880225,-525.920349,25.081,-1205.5866060341,-1210.996988632,-1216.92192861,-1128.651492598
gdb_36001,C#CC(CC#N)C1CC1,2.49176,1.0796,0.80661,4.3214,82.12,-0.2731,0.031,0.3041,1408.8789,0.145979,-364.779625,-364.770181,-364.769237,-364.814581,34.275,-1831.7809746791,-1841.853749147,-1851.92966116,-1711.094678745
gdb_42105,C1COC2(C1)CCOC2,3.5175,1.21039,1.19371,2.7107,77.65,-0.2358,0.0787,0.3145,1154.3829,0.184655,-424.240429,-424.232237,-424.231293,-424.274368,31.168,-1995.8494778191,-2009.3729242781,-2021.227824306,-1854.2646221491
gdb_21117,CN=C1C=CNN=N1,5.18944,1.63787,1.25454,4.3693,72.83,-0.2142,-0.0531,0.1611,922.603,0.107928,-374.868767,-374.86144,-374.860495,-374.901033,26.118,-1345.753918873,-1353.5984088821,-1361.302336875,-1251.638864035
gdb_72309,CC12CN=C3NC1C23O,2.32881,1.93718,1.54196,3.396,74.0,-0.2171,-0.0557,0.1614,938.6301,0.134316,-417.859917,-417.851958,-417.851013,-417.891677,31.421,-1596.8849032,-1606.9997207711,-1616.48200927,-1480.314438797
gdb_106917,CCC12CC1C(=N)OC2,3.90941,1.10025,0.9897,3.4887,81.0,-0.2499,0.0284,0.2783,1266.2787,0.172042,-403.166407,-403.15788,-403.156935,-403.199633,32.628,-1937.4716880401,-1949.8963662401,-1961.157642754,-1802.0728160921
gdb_112728,CCC1CC(O)C1(C)C,2.34172,1.12181,0.95581,1.2255,88.94,-0.2507,0.0757,0.3265,1420.5192,0.226747,-389.493533,-389.482645,-389.4817,-389.528794,41.237,-2290.6651286901,-2306.0516493701,-2320.277905909,-2123.4239400461
gdb_22307,CC1CC(C=CN1)=NO,2.96347,1.21634,1.01811,2.816,84.51,-0.1867,-0.0075,0.1793,1219.0691,0.160554,-419.19154,-419.18287,-419.181926,-419.224532,33.67,-1804.638700393,-1816.084464553,-1826.753372571,-1675.4703653061
gdb_64474,CC1(O)COCCC=C1,2.52824,1.4504,1.16699,2.3239,80.78,-0.2365,0.0042,0.2407,1158.6346,0.182102,-424.224446,-424.215222,-424.214278,-424.258517,35.41,-1985.8200014721,-1998.695858643,-2010.550758671,-1844.31797699
gdb_116119,OCC1CCOC(=O)C1,2.7069,1.14545,0.84427,5.6164,72.01,-0.2549,0.0164,0.2712,1337.0636,0.159773,-460.202782,-460.193913,-460.192968,-460.236856,32.536,-1835.8924136471,-1847.2133035161,-1857.8815840251,-1707.5072097921
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_102103,CCC(C=O)C1CN1C,2.25909,1.15212,0.863,2.5915,83.43,-0.2298,-0.0238,0.206,1428.698,0.191411,-404.326198,-404.315619,-404.314674,-404.362748,37.476,-2037.399358745,-2050.3134939651,-2062.760762489,-1890.715364941
gdb_105016,NC(C#N)C1(CO)CC1,2.51405,1.32935,0.99863,1.2581,75.63,-0.2606,0.0152,0.2757,1205.1398,0.159838,-419.19591,-419.186578,-419.185634,-419.229963,34.91,-1807.380914723,-1818.411267925,-1829.080175943,-1678.878366685
gdb_26643,C#Cc1c[nH]c(c1O)N,3.40107,1.27588,0.9324,1.0607,78.72,-0.1935,0.0141,0.2076,1182.7378,0.112546,-416.805784,-416.796906,-416.795962,-416.838993,33.297,-1563.2585784171,-1571.019609729,-1579.316533727,-1460.968336327
gdb_113568,COC1CC11CCC=C1,3.73253,1.031,0.93588,0.9194,86.83,-0.2185,0.0284,0.247,1350.9279,0.182404,-387.077197,-387.068219,-387.067274,-387.111456,33.698,-2030.0957814941,-2043.1266333881,-2054.980905907,-1888.967752376
gdb_43173,O=C1C2CCNC1CN2,2.20458,1.78152,1.73951,2.7735,73.96,-0.2079,-0.0106,0.1973,948.4965,0.16387,-419.213965,-419.206707,-419.205763,-419.24541,29.397,-1818.710589718,-1831.0423965861,-1841.711304604,-1688.5714982081
gdb_90082,CN1CC23CC(CC12)O3,3.56046,1.47686,1.28441,2.0899,80.18,-0.2098,0.0906,0.3003,1055.1009,0.172209,-403.073204,-403.065885,-403.064941,-403.10451,30.235,-1878.985966713,-1892.168675785,-1903.430579808,-1742.382277485
gdb_28626,c1c(cnc(n1)N)C=O,5.34039,1.05258,0.87927,3.9506,77.81,-0.2428,-0.0565,0.1862,1220.0897,0.102805,-432.948615,-432.940801,-432.939857,-432.981345,28.043,-1504.282145052,-1511.8216656871,-1519.52559368,-1408.068700118
gdb_19882,OC1C2CC3NC3C12,3.26697,2.31116,2.03215,3.5316,66.24,-0.2193,0.0608,0.2801,752.6425,0.1452,-363.825146,-363.819014,-363.81807,-363.855075,25.647,-1627.5180100531,-1638.7792865671,-1648.262830084,-1512.548321109
gdb_73148,CC12COC1CC21CC1,2.53142,1.57859,1.34427,1.8058,81.94,-0.2378,0.071,0.3088,1074.5356,0.182212,-387.045798,-387.037392,-387.036448,-387.07854,33.179,-2010.392626403,-2023.782413445,-2035.637313473,-1868.312666132
gdb_30727,CCc1c(c(c[nH]1)C)O,2.96409,1.17653,0.9049,1.4731,84.21,-0.177,0.0523,0.2293,1348.8912,0.169968,-403.193969,-403.183725,-403.182781,-403.229524,36.798,-1954.767091098,-1966.114336345,-1977.376240368,-1820.8296876111
gdb_6321,CC(OC(N)=O)C=O,4.51629,1.11924,1.04334,3.441,58.99,-0.2602,-0.0315,0.2288,1126.069,0.116048,-436.992704,-436.983632,-436.982688,-437.027511,30.857,-1459.653077463,-1467.291117011,-1475.588668518,-1360.6032918491
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_109050,CCC1=CC2CC2OC1,3.55978,1.12516,0.97634,1.0914,85.26,-0.2148,0.0193,0.2341,1298.9968,0.183427,-387.082328,-387.07375,-387.072806,-387.115667,33.24,-2033.3155301731,-2046.5973856671,-2058.452285695,-1891.610192775
gdb_107555,CC1=CCC2OC12CO,2.50069,1.60377,1.11272,1.803,76.62,-0.2362,0.0094,0.2455,1123.4806,0.158569,-423.019364,-423.010656,-423.009712,-423.0526,33.099,-1857.4718206481,-1868.894366975,-1879.563274993,-1728.816787923
gdb_66621,CC12C3C1C1OC3C21C,2.65689,1.93822,1.45597,2.0417,77.87,-0.2388,0.0831,0.3219,968.3529,0.158998,-385.819588,-385.811981,-385.811037,-385.851138,30.676,-1868.7864354271,-1880.9004966721,-1891.56940469,-1739.3294462001
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_63998,CC1(CC(=CN1)C=O)C,3.28218,1.03725,0.95494,5.4148,86.98,-0.2061,-0.0264,0.1796,1321.4891,0.170353,-403.188913,-403.179758,-403.178814,-403.222589,34.86,-1951.5944055941,-1963.6250081421,-1974.886912165,-1816.4779126961
gdb_16457,OC12C=CC3C1CC23,3.30095,2.90657,1.89862,1.3006,68.15,-0.223,0.0039,0.2268,722.6217,0.131569,-346.542904,-346.536837,-346.535893,-346.572481,25.663,-1599.3554061331,-1609.769545497,-1618.660093009,-1491.158421826
gdb_30798,CC1=CC([O-])=C(C[NH3+])O1,3.77194,0.84486,0.69575,2.7796,82.5,-0.2384,-0.0656,0.1728,1628.5305,0.143362,-439.11991,-439.109006,-439.108062,-439.156541,37.776,-1771.9611692181,-1781.1165255281,-1791.1924375411,-1651.8139035151
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_113995,OCC1NC1CCC#N,4.06567,0.63609,0.5953,4.4732,77.11,-0.2619,0.0344,0.2963,1828.9237,0.159371,-419.191304,-419.181585,-419.18064,-419.227455,34.26,-1804.490608269,-1815.2781154881,-1825.946395997,-1677.304574113
gdb_121978,CC(CCCO)CC=O,5.6427,0.49554,0.47375,3.254,83.94,-0.248,-0.02,0.2281,2273.7099,0.202299,-425.437105,-425.425577,-425.424632,-425.475516,39.652,-2118.922817989,-2132.129999912,-2145.170264441,-1966.7732207951
gdb_50405,O=CC1CC=CC(=O)N1,2.76769,1.36215,0.94268,5.1292,72.37,-0.2475,-0.0446,0.2029,1177.1014,0.124879,-437.939411,-437.931475,-437.930531,-437.972266,29.428,-1659.0390421411,-1668.279739675,-1677.169659678,-1549.8932642261
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_73232,CC12OCC1OCC2=O,2.20038,1.98724,1.39962,2.4085,67.71,-0.2365,-0.0391,0.1975,971.1443,0.135085,-458.960895,-458.952842,-458.951898,-458.99358,30.028,-1684.4487640781,-1694.504595803,-1703.987511811,-1568.562911994
gdb_1139,CC1(CC(C1)O)C,4.77422,1.7673,1.65623,1.5303,67.01,-0.2539,0.0746,0.3286,850.7327,0.170464,-310.915653,-310.907707,-310.906762,-310.947014,30.604,-1736.4215694941,-1748.3216501701,-1758.991185697,-1611.7292561041
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_94473,CC1COC1=NC1CC1,3.82156,0.88991,0.78954,2.0816,85.71,-0.2272,0.0299,0.257,1522.8309,0.170673,-403.134136,-403.125099,-403.124155,-403.168622,33.207,-1917.2213451011,-1929.325993711,-1940.587897734,-1782.6131344931
gdb_44403,O=C1CC2C3NC12C=C3,3.58051,1.52138,1.48351,3.5168,74.27,-0.2299,-0.0412,0.1887,924.5285,0.125175,-400.629368,-400.622784,-400.62184,-400.660124,27.351,-1601.1601220171,-1611.249839228,-1620.139759231,-1490.9532263831
gdb_131675,c1c(nnc(n1)O)CO,5.09354,1.04246,0.87005,3.5486,67.16,-0.2357,-0.0697,0.166,1235.2826,0.101517,-470.014761,-470.006897,-470.005953,-470.048192,28.266,-1409.1135026031,-1416.621020279,-1424.324948272,-1313.083917806
gdb_105731,OCC1(COC=N1)C#C,2.31341,1.52039,1.19175,2.1241,70.79,-0.2606,0.0006,0.2612,1073.5218,0.123678,-437.851634,-437.843111,-437.842167,-437.885173,31.357,-1603.9581846481,-1612.830534399,-1621.720454402,-1495.2416228891
gdb_53416,CC#CC1CCC=C1C,2.87133,0.97811,0.77416,0.2601,94.52,-0.228,0.0308,0.2588,1547.2252,0.181616,-349.956986,-349.946924,-349.945979,-349.99387,35.891,-2091.338149858,-2103.6894095051,-2115.543682024,-1952.1133555371
gdb_8687,CNC(C)(CN)C#N,2.1795,1.74312,1.53108,3.8426,71.7,-0.2429,0.0296,0.2725,1004.1806,0.164948,-361.240184,-361.230512,-361.229568,-361.273978,35.014,-1726.740360642,-1737.556733275,-1748.226268802,-1600.464842045
gdb_16398,N=C1OCC2CC1C2,3.57344,2.23274,1.76444,3.3923,69.34,-0.2518,0.0346,0.2864,790.4756,0.145704,-363.869615,-363.863297,-363.862353,-363.899976,25.28,-1655.422707774,-1666.567267614,-1676.050811131,-1540.724102718
gdb_79325,OC1C2C3OC1C23C=O,3.72398,1.24049,1.17661,2.5734,66.78,-0.2507,-0.0335,0.2172,1051.2826,0.112097,-457.701006,-457.693744,-457.6928,-457.73304,27.674,-1521.7086974911,-1530.483783347,-1538.780707345,-1418.78529882
gdb_34726,N#CC1C2C3CC1CN23,3.63516,1.45509,1.43023,2.9959,74.29,-0.2574,0.0279,0.2853,955.0477,0.140192,-380.882639,-380.87617,-380.875225,-380.913468,26.358,-1747.819015461,-1758.8694489511,-1768.35173745,-1630.9203638511
gdb_126195,CCc1c([nH]nc1N)C,1.86102,1.74349,0.96952,2.0719,82.71,-0.1952,0.0379,0.2331,1259.4848,0.171612,-399.366588,-399.356607,-399.355663,-399.401775,36.121,-1902.21195733,-1913.7236099351,-1924.985513958,-1767.6834403651
gdb_102119,CCN(C=O)C1CCC1,1.99096,1.30438,0.92854,3.737,84.49,-0.2352,0.0285,0.2637,1366.6369,0.194548,-404.365578,-404.355999,-404.355055,-404.400522,35.285,-2062.1106631651,-2075.652307385,-2088.100203418,-1914.418889907
gdb_111951,OCC1C=CC(=O)C1O,2.81305,1.29803,0.99927,2.3474,70.74,-0.249,-0.0543,0.1947,1169.6462,0.135779,-458.98405,-458.97543,-458.974485,-459.017653,31.818,-1698.9787349731,-1708.6787690951,-1718.1610575941,-1583.6689361511
gdb_37108,C1C2C1C13CC21CC=C3,3.618,1.62696,1.54168,0.3586,82.54,-0.1905,0.0185,0.2089,943.7134,0.161333,-348.68086,-348.674197,-348.673253,-348.711269,28.947,-1918.409219638,-1931.1162768881,-1941.785184906,-1788.4922663141
gdb_126694,CCN(C)c1ncon1,3.16161,1.24795,0.96793,1.78,74.75,-0.2154,-0.0081,0.2073,1229.9897,0.147962,-435.26609,-435.257095,-435.256151,-435.300559,31.679,-1702.815324999,-1713.167968481,-1723.243880494,-1580.951194672
gdb_121022,CCOC1CC=CC1C,3.11006,1.01672,0.83438,0.9028,87.78,-0.2374,0.0259,0.2633,1477.3825,0.205221,-388.302079,-388.292241,-388.291297,-388.337243,36.464,-2170.868640518,-2185.13694016,-2198.177832198,-2016.937545273
gdb_62933,CC1(O)C2CCCC1O2,2.58835,1.56065,1.48277,2.6501,76.61,-0.2378,0.0699,0.3077,1032.7901,0.1833,-424.217993,-424.209586,-424.208642,-424.250327,33.686,-1981.770685895,-1995.1592179191,-2007.014117947,-1839.1786782801
gdb_122175,COCCC1(C)CC1C,2.90499,0.76351,0.68179,0.9182,90.86,-0.2489,0.0872,0.336,1808.6102,0.226511,-389.47567,-389.464395,-389.463451,-389.512607,40.697,-2279.455935423,-2294.5996101201,-2308.826494168,-2113.2664518631
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_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_42411,O=C(OC1CC1)C1CO1,3.24245,1.0252,0.87867,1.9743,70.23,-0.2674,-0.0072,0.2601,1343.0792,0.134179,-458.946388,-458.93765,-458.936706,-458.982019,30.874,-1675.3454910151,-1684.9714790751,-1694.454395083,-1561.308280445
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_26767,Cc1c(cc([nH]1)C#C)N,3.6456,1.08176,0.84021,1.6895,91.59,-0.1767,0.0052,0.1819,1338.4452,0.135455,-380.881398,-380.871929,-380.870985,-380.915465,34.897,-1747.040276792,-1756.2081832821,-1765.69109929,-1632.173499324
gdb_120674,OCCC1OC11COC1,4.86866,0.73018,0.68758,2.2435,72.5,-0.2534,0.0687,0.322,1634.6468,0.157321,-460.108209,-460.09883,-460.097886,-460.143509,33.222,-1776.5470049901,-1787.547865269,-1798.216773287,-1648.931127169
gdb_25873,CC(=O)c1c[nH]c(n1)N,3.97477,1.09198,0.86254,5.3754,74.96,-0.2103,-0.0229,0.1874,1283.6395,0.125198,-434.135168,-434.126507,-434.125563,-434.168742,31.641,-1621.0032116151,-1629.7883376151,-1638.678257618,-1511.948422505
gdb_5560,c1[nH]c(c(n1)O)CO,3.37792,1.79285,1.2361,1.5349,60.45,-0.2026,0.0199,0.2226,924.3496,0.108867,-415.891426,-415.884,-415.883055,-415.923521,27.161,-1384.1719023801,-1391.954268998,-1399.658196991,-1290.053709997
gdb_97300,CN=CN1C=NCC1=O,3.51558,1.08888,0.84,1.3931,77.49,-0.2519,-0.0289,0.223,1333.7909,0.124794,-434.115528,-434.107273,-434.106329,-434.148777,29.582,-1608.678934855,-1617.718829509,-1626.608749512,-1499.42020532
gdb_65734,OC1(CC=O)CN2CC12,4.28602,0.98922,0.94626,1.812,72.01,-0.2484,-0.026,0.2224,1262.8793,0.145693,-439.038547,-439.029823,-439.028878,-439.072421,32.365,-1720.9051544511,-1731.4284803811,-1741.5037648851,-1599.027846435
gdb_41366,C1CC23CCC12OC=N3,2.41646,2.01432,1.88955,1.5389,73.48,-0.2411,0.0152,0.2563,877.0966,0.149739,-401.926921,-401.920077,-401.919133,-401.957911,28.056,-1787.5346875801,-1799.2383579391,-1809.314269952,-1664.1036672801
gdb_102314,COC(CC(C)O)C#C,2.45244,0.93231,0.78491,1.0047,82.13,-0.2551,0.0414,0.2965,1560.1631,0.178252,-424.181338,-424.170189,-424.169245,-424.21793,39.854,-1958.7693435001,-1970.437245846,-1982.292145874,-1818.8492692071
gdb_76107,CC12CC1C(C#C)C2O,3.05963,1.32307,1.11786,1.4464,81.44,-0.2518,0.0375,0.2893,1149.6066,0.157164,-385.831304,-385.822067,-385.821123,-385.864859,35.191,-1876.1383308711,-1887.2295524461,-1897.898460464,-1747.9394971891
gdb_26840,C(=O)c1[nH]c(c(n1)O)N,3.57211,1.1289,0.86014,5.4993,75.59,-0.2036,-0.0503,0.1533,1241.22,0.101559,-470.048406,-470.040078,-470.039134,-470.081361,30.274,-1430.226042908,-1437.442396408,-1445.146324401,-1333.897763827
gdb_74528,NC1=NC23CC(C2)C3O1,4.4158,1.42137,1.31157,1.5196,73.66,-0.2234,0.0429,0.2663,988.6788,0.138811,-417.944266,-417.937628,-417.936684,-417.97484,28.074,-1649.814659841,-1660.7584168011,-1670.241332809,-1532.499969764
gdb_57718,CC(O)(CCC=O)C#C,3.22421,0.76557,0.71897,2.9223,79.38,-0.2502,-0.0211,0.2292,1604.5849,0.154213,-423.00071,-422.990055,-422.989111,-423.036943,38.143,-1845.7662677621,-1855.967054066,-1866.635962084,-1718.99187951
gdb_85950,CC(=O)C1(C)CC(O)C1,2.43391,1.44813,1.08489,4.048,78.55,-0.2432,-0.0272,0.2159,1194.1739,0.180548,-424.241179,-424.231633,-424.230689,-424.275889,36.465,-1996.3201095691,-2008.993908842,-2020.84880887,-1855.2190633381
gdb_8373,CC1NC11CC(=O)C1,4.86783,1.29231,1.18027,2.6756,69.43,-0.2407,-0.0245,0.2162,1044.018,0.140678,-363.846816,-363.83895,-363.838006,-363.879323,29.556,-1641.116130083,-1651.2893059911,-1660.772849508,-1527.764159341
gdb_63560,CC1(C)NC11CNC1=O,2.61597,1.45684,1.11957,2.609,77.54,-0.2476,0.0211,0.2686,1142.1328,0.158407,-419.213463,-419.204178,-419.203234,-419.247222,34.435,-1818.3955802,-1829.4554263251,-1840.124334343,-1689.7085445161
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_58155,CC(O)C(C)C#CC#N,3.40428,0.74426,0.6309,6.4698,87.3,-0.2755,-0.0339,0.2416,1725.0946,0.14516,-401.941582,-401.93124,-401.930296,-401.977446,36.569,-1796.734597029,-1806.243240906,-1816.319152919,-1676.362055595
gdb_4368,c1c(cncc1O)N,3.86365,1.84999,1.25242,4.3372,68.52,-0.2068,-0.0093,0.1975,902.5925,0.109579,-378.778292,-378.771515,-378.770571,-378.80882,26.68,-1449.855151937,-1458.045399405,-1465.749954907,-1355.009676623
gdb_87183,CC1CC1(C)NC(C)=O,3.44971,0.91624,0.88258,3.4086,83.91,-0.2349,0.0359,0.2708,1472.5949,0.19149,-404.381361,-404.37051,-404.369566,-404.417787,39.101,-2072.0146377121,-2084.7580904841,-2097.205986517,-1925.252832792
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_53,c1cocn1,10.10926,9.69372,4.94857,1.5081,35.17,-0.2509,0.001,0.2519,269.2444,0.058593,-246.02915,-246.025614,-246.024669,-246.055309,12.04,-840.595368675,-845.48680133,-849.63463582,-790.754211332
gdb_31123,Cc1coc(c1CO)C,2.04126,1.61931,0.94543,1.2441,79.25,-0.2086,0.0197,0.2284,1250.7078,0.158211,-423.063397,-423.053783,-423.052839,-423.098081,34.695,-1885.1029244451,-1895.956947618,-1906.625855636,-1757.356524752
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_95005,CC1OCC2C3CN2C13,3.02813,1.69406,1.38342,1.3056,78.6,-0.2307,0.087,0.3177,1002.1522,0.173502,-403.080003,-403.072766,-403.071822,-403.111388,29.508,-1883.252400404,-1896.486565214,-1907.748469237,-1746.698284387
gdb_62825,CC1(O)C2CC1(C2)C=O,2.34648,1.45942,1.32357,3.449,76.88,-0.2395,-0.0263,0.2132,1081.5834,0.157483,-422.982857,-422.973985,-422.973041,-423.016422,33.669,-1834.5633495851,-1845.8829844361,-1856.551892454,-1706.114767321
gdb_63170,CC1(C)C2OCOC12C,2.33196,1.66807,1.31072,1.2951,78.42,-0.2387,0.084,0.3227,1092.3168,0.180741,-424.215094,-424.205676,-424.204732,-424.248602,35.56,-1979.9515373041,-1992.705657729,-2004.560557757,-1838.096225255
gdb_70127,CC12CC1C=CCC2=O,2.31942,1.89661,1.22543,2.8585,80.8,-0.2264,-0.0111,0.2152,1054.1293,0.159887,-385.92088,-385.912792,-385.911848,-385.953195,31.89,-1932.3480770551,-1944.1603064711,-1954.829214489,-1803.3711322131
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_27972,c1cnc(nc1O)C=O,3.06452,1.38983,0.95618,3.3178,69.27,-0.2614,-0.0825,0.1789,1119.161,0.090853,-452.81797,-452.810902,-452.809957,-452.849905,25.995,-1434.572170242,-1441.691259847,-1448.801564326,-1344.597419786
gdb_101189,CC(CO)C1C2CCN12,2.95988,1.05637,0.9473,0.4971,81.51,-0.2253,0.0744,0.2997,1349.7217,0.194068,-404.29416,-404.284682,-404.283737,-404.328676,35.583,-2017.295225403,-2030.900248032,-2043.347516556,-1869.334878293
gdb_130831,c1cnn(c1)C(=O)C=O,4.47187,1.15321,0.91679,4.3285,68.68,-0.2663,-0.1006,0.1657,1162.1592,0.089554,-452.780747,-452.773233,-452.772289,-452.813897,26.269,-1411.2144027351,-1418.053623326,-1425.164555314,-1322.0020757141
gdb_59136,CC(O)C1C2C3CC2N13,4.15061,1.10734,1.01531,2.6448,79.75,-0.2261,0.0732,0.2994,1239.8148,0.170394,-403.042506,-403.034197,-403.033253,-403.075521,32.289,-1859.7226954311,-1872.284170593,-1883.546074616,-1724.191419084
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_53620,CC#CCC1CCOC1,4.33209,0.70581,0.63186,1.5995,87.32,-0.2393,0.0563,0.2956,1804.9363,0.182083,-387.075503,-387.065326,-387.064382,-387.113923,34.831,-2029.0327812481,-2041.3112498511,-2053.166149879,-1890.5158170791
gdb_98493,CNC(=O)C1(CC1)C#C,2.3124,1.42157,0.95062,2.715,81.15,-0.2461,0.0266,0.2727,1252.0275,0.145832,-401.941917,-401.932206,-401.931262,-401.976875,35.29,-1796.944812544,-1806.8494146,-1816.925326613,-1676.003747956
gdb_38431,C1C2CC3(OCC=C3)C12,3.97335,1.32491,1.21328,1.1415,81.68,-0.2247,0.0157,0.2404,1084.3364,0.16022,-385.861622,-385.854222,-385.853278,-385.893546,29.71,-1895.1631487331,-1907.407104341,-1918.076012359,-1765.9408478721
gdb_112141,COC1CC(=O)C(=N)O1,2.89208,1.2966,1.02279,4.9602,67.89,-0.2579,-0.0685,0.1894,1167.5797,0.123439,-475.04627,-475.037819,-475.036875,-475.080195,30.31,-1589.4181736091,-1598.3350764991,-1607.2249965021,-1480.6878066521
gdb_25625,CC#Cc1c(nco1)N,3.62097,0.98099,0.77618,2.0231,84.76,-0.1914,-0.0111,0.1803,1423.2695,0.112929,-416.822759,-416.813964,-416.81302,-416.857973,30.936,-1573.9105436921,-1581.723658251,-1590.020582249,-1472.8784571471
gdb_15567,CN1CCN=C1C#N,3.50152,1.91443,1.2737,5.0063,69.4,-0.233,-0.0457,0.1873,918.2407,0.120283,-358.861842,-358.854235,-358.853291,-358.89389,26.826,-1490.012590392,-1498.570558134,-1506.868109641,-1389.383364625
gdb_96725,CC(C)C(=NC)NC=O,2.22721,1.24523,0.97605,1.7838,85.08,-0.2483,-0.0208,0.2275,1321.5603,0.180748,-420.440894,-420.430033,-420.429089,-420.478297,37.892,-1960.767959665,-1972.615957094,-1984.470857122,-1820.996605005
gdb_52991,CC#CC12NC1CC2=O,3.24673,1.01266,0.83947,3.8244,82.59,-0.2303,-0.0198,0.2104,1387.5281,0.122531,-400.696846,-400.687945,-400.687001,-400.732184,31.548,-1643.503174319,-1652.1389531771,-1661.02887318,-1536.1715249231
gdb_128042,CN=COc1ncno1,4.13368,1.02992,0.95531,2.6729,65.71,-0.2821,-0.0235,0.2586,1242.7406,0.100522,-469.990379,-469.982387,-469.981442,-470.024454,27.378,-1393.8135781651,-1401.240774689,-1408.944075173,-1298.188109164
gdb_7750,CC1=CCOC(=O)N1,3.54239,1.92032,1.28332,4.6679,64.24,-0.2241,0.0042,0.2283,916.0417,0.119912,-399.858699,-399.851333,-399.850389,-399.890443,27.051,-1512.2395866811,-1520.948784092,-1529.246335599,-1411.523764672
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_102105,CCC(C=O)C1OC1C,2.18467,1.10083,0.85653,1.2573,79.77,-0.2488,-0.0286,0.2201,1445.9319,0.178939,-424.221744,-424.21113,-424.210185,-424.258945,36.942,-1984.1244721541,-1996.1280918151,-2007.9823643341,-1844.586550842
gdb_16238,OC1CC=CC11CN1,2.94073,2.30353,1.482,1.8604,69.88,-0.2296,0.0133,0.2429,861.5669,0.143627,-363.841288,-363.834113,-363.833169,-363.872567,28.12,-1637.6472603311,-1648.254044958,-1657.737588475,-1523.5247085371
gdb_92407,OC1CC2COC12C#N,2.29267,1.62159,1.30355,3.4084,69.58,-0.2619,-0.0086,0.2532,1022.1631,0.124026,-437.853259,-437.84512,-437.844175,-437.887023,29.882,-1604.9778867731,-1614.0911999801,-1622.980492474,-1496.4025145391
gdb_17118,N=C1CC(O1)C1CN1,4.9079,1.4173,1.32576,2.3512,65.93,-0.2536,0.0198,0.2734,953.9932,0.131796,-379.890808,-379.883632,-379.882688,-379.922748,26.649,-1520.117334667,-1529.834311532,-1538.724859044,-1412.786940289
gdb_100808,CCC(C)C(O)CC#N,3.70599,0.76582,0.66699,5.0534,83.51,-0.2837,0.0323,0.316,1708.3232,0.191709,-404.371492,-404.360435,-404.359491,-404.408214,39.497,-2065.8217513911,-2078.4359373091,-2090.883833342,-1919.245689135
gdb_79975,CC1C2N=CN(C=O)C12,3.0799,1.33603,1.19362,3.4887,75.4,-0.24,-0.03,0.21,1084.4685,0.137026,-418.028732,-418.020817,-418.019873,-418.061435,29.448,-1702.817835035,-1712.9602630021,-1722.44317901,-1586.839111619
gdb_77155,CC1C(CC1=O)C1CO1,3.08875,1.09862,0.91166,3.4283,76.21,-0.2386,-0.0147,0.2239,1306.7806,0.157447,-423.015218,-423.006251,-423.005306,-423.049491,32.812,-1854.8701683341,-1866.1301898301,-1876.7984703391,-1726.865862442
gdb_65486,CC1(CC2(CO2)C1)C#N,2.9447,1.22214,1.01777,2.3516,76.33,-0.2753,0.0297,0.305,1202.0277,0.146438,-401.935545,-401.9269,-401.925956,-401.969053,32.59,-1792.9463251961,-1803.5198518461,-1813.595763859,-1671.095372558
gdb_79739,CC12OC3CC3C1C2O,2.51339,1.77768,1.43416,1.742,73.93,-0.2324,0.0769,0.3092,995.081,0.159345,-422.986375,-422.978472,-422.977528,-423.01818,31.949,-1836.7709262471,-1848.698617319,-1859.367525337,-1707.217928143
gdb_117593,CCCC(N)(C#C)C#N,2.12163,1.09441,0.91963,4.4684,82.06,-0.2672,0.0028,0.2701,1395.6065,0.156501,-382.038687,-382.02805,-382.027106,-382.074339,38.26,-1845.397919979,-1855.6100014451,-1866.278909463,-1718.154782504
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_128938,c1nc(on1)NCC#N,7.15087,0.8011,0.73803,1.9098,65.6,-0.2567,-0.0129,0.2438,1408.8841,0.090514,-448.930434,-448.922596,-448.921651,-448.964632,26.888,-1344.269232579,-1350.904512745,-1358.014817224,-1255.354344824
gdb_129511,c1(=O)n(nno1)C(=O)N,3.01037,1.64888,1.06535,4.855,54.17,-0.2993,-0.074,0.2253,990.2176,0.065043,-522.009512,-522.001884,-522.00094,-522.042393,26.602,-1120.882303669,-1125.871000219,-1131.795940197,-1043.9999009889
gdb_38576,C1C2CC3C4OC2C1C34,2.75382,2.15555,1.99705,1.2654,75.65,-0.222,0.0852,0.3073,830.6684,0.164479,-385.885548,-385.879805,-385.87886,-385.915204,25.829,-1910.176929067,-1923.460667088,-1934.128947597,-1779.5314377941
gdb_63262,CC1(C(=O)NC1(C)C)C,2.04996,1.4731,1.34777,3.7456,82.39,-0.2365,0.0435,0.2801,1154.9733,0.191268,-404.390784,-404.380225,-404.379281,-404.425949,39.521,-2077.927655019,-2090.854340419,-2103.302236452,-1930.37456125
gdb_25820,c1c(oc(n1)C(=N)N)N,4.17275,1.14052,0.89739,4.0837,74.14,-0.2104,-0.0257,0.1847,1224.8547,0.114648,-450.167714,-450.159456,-450.158512,-450.2006,30.985,-1492.821948185,-1500.970780059,-1509.267704057,-1389.71280685
gdb_123323,C#Cc1c(non1)C#C,1.98186,1.97621,0.98952,3.8022,72.99,-0.2762,-0.0732,0.203,1073.1414,0.063907,-414.295432,-414.28798,-414.287036,-414.327613,27.39,-1243.693345077,-1248.794993247,-1254.719933225,-1167.499947279
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_4434,Cc1c([nH]c(=O)o1)N,3.49496,1.88602,1.23933,5.6601,61.02,-0.1962,0.0411,0.2373,922.112,0.107639,-415.916309,-415.908557,-415.907613,-415.948135,28.233,-1399.786208827,-1407.364007511,-1415.0685630131,-1305.499216523
gdb_110549,COC1C2C3OC1OC23,3.6616,1.42896,1.37972,1.372,65.89,-0.2354,0.0826,0.318,989.9451,0.137092,-458.926986,-458.919941,-458.918997,-458.958786,27.385,-1663.1705613971,-1673.8589221941,-1683.341838202,-1546.729363848
gdb_35893,C#CC1CCCC2CC12,2.9112,1.3318,1.02603,0.8824,87.45,-0.2528,0.0616,0.3144,1213.7255,0.18431,-349.926613,-349.918285,-349.917341,-349.959326,33.395,-2072.278819001,-2085.7181792541,-2097.573079282,-1930.436684641
gdb_121932,CCCCC(C)N1CC1,2.74352,0.77763,0.63394,0.9445,94.01,-0.229,0.0894,0.3184,1885.7365,0.239187,-369.594731,-369.583707,-369.582763,-369.631373,40.482,-2341.8968459771,-2358.0865781771,-2372.90645823,-2168.7846831291
gdb_6371,CCC(=O)CC(C)O,5.06976,0.98406,0.85959,3.408,72.26,-0.2509,-0.0221,0.2288,1384.8064,0.174253,-386.174569,-386.164781,-386.163837,-386.209769,34.828,-1858.3697860271,-1870.002547869,-1881.265079401,-1726.703337611
gdb_38883,C1C2OC3OCC2OC13,2.86368,2.20695,1.97962,1.7747,65.19,-0.2414,0.088,0.3294,791.6805,0.140465,-458.957331,-458.951766,-458.950822,-458.986939,24.476,-1682.2123220021,-1693.829396119,-1703.312312127,-1564.3956247251
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_1741,CC1(CC1)NC=O,4.49659,2.01322,1.86985,3.474,61.37,-0.2461,0.0299,0.276,756.9702,0.136133,-325.792606,-325.785067,-325.784123,-325.824229,27.494,-1510.946918141,-1520.4361092391,-1529.32728426,-1406.1673478481
gdb_50392,C1C=C(CN1C=O)C#N,5.98348,0.8712,0.76773,0.5599,76.08,-0.2584,-0.0615,0.1968,1370.7185,0.113612,-416.856352,-416.848241,-416.847297,-416.890106,28.497,-1594.9904535291,-1603.232784244,-1611.529708242,-1493.042203844
gdb_6030,CC(O)C(C)(O)C=O,2.56019,1.8085,1.46728,2.6798,63.82,-0.251,-0.0284,0.2227,948.0715,0.149291,-422.087375,-422.077542,-422.076598,-422.122064,35.218,-1667.3215334321,-1677.148324372,-1687.224863894,-1548.4493660171
gdb_131543,OC1CNC2=C1NN=C2,3.03984,1.6123,1.0983,3.2831,71.51,-0.1924,0.0152,0.2076,1045.9927,0.128211,-434.061184,-434.053823,-434.052878,-434.09312,28.312,-1574.5775857591,-1584.1784734591,-1593.067765953,-1464.4949369071
gdb_62430,CC1(C#C)C2CN=CN12,3.92629,1.23425,1.1916,1.6766,80.22,-0.239,-0.0133,0.2258,1084.8404,0.13553,-380.817548,-380.809443,-380.808499,-380.849786,31.321,-1706.9738271421,-1716.9976559081,-1726.480571916,-1590.9593357131
gdb_61617,CC1CC1CC(O)C#N,3.33948,0.81942,0.71651,3.7061,80.08,-0.278,0.0144,0.2923,1595.1396,0.169444,-403.145525,-403.135465,-403.134521,-403.181449,36.214,-1924.3680451021,-1935.8307520051,-1947.092656028,-1790.6621924361
gdb_36156,C#CCC12CC3C(O1)C23,4.24754,1.18168,1.14943,1.9795,76.52,-0.2316,0.0454,0.2769,1107.0237,0.134729,-384.585756,-384.578095,-384.577151,-384.618131,30.217,-1722.3973708531,-1732.7004411241,-1742.183357132,-1606.8290383231
gdb_89696,CC1OC2(CC1C2)C#C,3.48583,1.27698,1.13568,1.7846,82.51,-0.2377,0.0361,0.2738,1143.0744,0.158756,-385.83988,-385.831776,-385.830832,-385.872085,32.595,-1881.519848055,-1893.322037327,-1903.990945345,-1752.473877223
gdb_74892,CC1=CN2CC2CC1=O,2.90851,1.52077,1.06736,3.1264,81.4,-0.226,-0.0447,0.1813,1124.5934,0.148379,-401.9606,-401.952452,-401.951507,-401.993733,30.751,-1808.668563191,-1819.5539618141,-1829.629246318,-1686.5822946781
gdb_125920,CC1CC2=CC(O)=NN12,4.41927,1.16463,0.95868,2.6875,76.52,-0.2109,0.0276,0.2384,1209.5946,0.137496,-418.002289,-417.994477,-417.993533,-418.034692,29.943,-1686.2246145481,-1696.4316759421,-1705.9145919501,-1570.0576384321
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_61531,CC1(CC(O)C#N)CN1,3.34128,0.96066,0.84486,6.9271,76.33,-0.272,0.0293,0.3014,1390.6321,0.158714,-419.195048,-419.185769,-419.184825,-419.22943,34.536,-1806.8400019651,-1817.903613144,-1828.572521162,-1678.543904388
gdb_120786,CCCC1CC1CC#C,4.36219,0.61804,0.58103,0.8943,93.07,-0.2549,0.0584,0.3132,1992.0451,0.20369,-351.116018,-351.10539,-351.104446,-351.152531,38.897,-2190.789541232,-2204.5627362731,-2217.603628311,-2037.9609793001
gdb_22181,CC1CC(=NO)C1(C)O,2.45489,1.21696,0.99458,0.8486,79.44,-0.247,0.0033,0.2504,1281.0028,0.167396,-440.238497,-440.228242,-440.227298,-440.273416,37.985,-1846.032959087,-1857.3726742261,-1868.6345782491,-1711.440436204
gdb_25696,CC#Cc1coc(n1)N,6.47162,0.75093,0.67611,1.4677,81.84,-0.2016,0.0011,0.2027,1616.1631,0.112692,-416.824541,-416.815716,-416.814772,-416.85989,31.177,-1575.0287647301,-1582.8230540191,-1591.119978017,-1474.0813919001
gdb_123361,C#CCCn1nnnn1,7.28497,0.76818,0.73499,4.5508,69.41,-0.2893,-0.0513,0.2381,1454.9031,0.100449,-428.960524,-428.952445,-428.9515,-428.994831,27.845,-1350.880039894,-1358.252643135,-1365.9559436191,-1255.295986487
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_41616,C1OC2C1C21CCOC1,3.94475,1.2356,1.12509,1.9618,74.71,-0.2352,0.0747,0.3099,1124.0912,0.160821,-422.976247,-422.968711,-422.967767,-423.008776,29.115,-1830.4155150951,-1842.5735019701,-1853.242409988,-1701.3168335071
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_87998,CN1CC11COC1(C)C,2.59081,1.29217,1.24837,1.6149,82.52,-0.2314,0.0785,0.3099,1189.707,0.191444,-404.308292,-404.298381,-404.297437,-404.342609,37.217,-2026.163182591,-2039.4964938231,-2051.944389856,-1878.07796119
gdb_13294,C#CCC1=CCOC1,5.061,1.22397,1.09141,1.6535,72.53,-0.2311,0.0126,0.2437,1084.8638,0.129574,-346.569533,-346.561602,-346.560658,-346.602566,28.458,-1616.065343294,-1625.3098058821,-1634.200353394,-1510.0370300911
gdb_40572,C1CC1C1C2C3CC1N23,4.16702,1.15323,1.08012,1.8543,81.8,-0.2392,0.0853,0.3245,1190.9391,0.173245,-365.936981,-365.929642,-365.928697,-365.969159,29.475,-1930.1806609691,-1943.3514473701,-1954.612723884,-1794.3801832611
gdb_121337,OCCC1CCOC1=O,3.42115,0.94522,0.77669,3.693,71.39,-0.2593,0.0096,0.2688,1445.8055,0.159849,-460.207003,-460.197964,-460.19702,-460.241547,32.572,-1838.5411291361,-1849.7553424751,-1860.4242504931,-1710.4508545111
gdb_116885,COCC#CC(O)C=O,3.97723,0.57858,0.53323,3.0618,76.49,-0.2615,-0.0449,0.2166,2046.2772,0.131805,-458.914753,-458.904345,-458.9034,-458.952479,34.715,-1655.4942438001,-1664.07229183,-1673.554580329,-1542.771664585
gdb_97581,CCC#CC(O)C(C)C,2.97369,0.72213,0.64869,1.9627,91.54,-0.2474,0.0393,0.2866,1874.9928,0.202476,-388.275136,-388.263382,-388.262438,-388.313727,41.482,-2153.961665531,-2167.0276579291,-2180.068549967,-2002.181043629
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_103084,COC1(C)C(O)C1(C)C,2.09339,1.41199,1.18017,1.6044,82.49,-0.2205,0.0736,0.2941,1235.1436,0.201838,-425.402815,-425.391638,-425.390694,-425.438109,41.287,-2097.405534379,-2110.832971961,-2123.873863999,-1943.299991632
gdb_59558,CC(C)C1CC2CC1O2,3.17204,1.20179,1.04161,1.5468,84.76,-0.242,0.0854,0.3273,1271.0992,0.206814,-388.278992,-388.270295,-388.269351,-388.312225,34.46,-2156.3813402351,-2171.3656276461,-2184.406519684,-2001.2385251111
gdb_21930,C(c1[nH]nc(n1)O)O,7.01545,1.30138,1.10568,4.4744,55.37,-0.2289,0.018,0.2469,988.1744,0.097008,-431.940321,-431.932888,-431.931944,-431.97306,26.087,-1266.249783591,-1273.138577393,-1280.25013689,-1178.913080971
gdb_64621,NC1(C=CC2NC12)C#N,2.90771,1.43492,1.35394,4.3233,73.48,-0.2486,-0.0215,0.2271,1003.8577,0.126245,-396.907245,-396.899573,-396.898628,-396.939162,29.957,-1614.655330571,-1624.061690481,-1632.950982975,-1504.81678272
gdb_8897,COC(=O)C(N)CO,3.81584,1.21782,1.01961,3.098,61.55,-0.2328,0.009,0.2419,1160.6562,0.140714,-438.151658,-438.142045,-438.141101,-438.186647,32.733,-1559.0555231351,-1568.131185802,-1577.614729319,-1446.748982387
gdb_130762,C1CC1c2noc(=O)o2,5.55436,1.00916,0.91357,4.8786,64.48,-0.2738,-0.0191,0.2547,1226.9872,0.101065,-473.830613,-473.823299,-473.822354,-473.863595,26.588,-1454.4340851101,-1462.287360245,-1469.990660729,-1358.482938938
gdb_40195,C1CC11COC2COC12,3.04013,1.58036,1.27016,0.9016,74.77,-0.2474,0.0715,0.3189,1035.5674,0.160877,-422.994492,-422.987056,-422.986111,-423.026508,29.306,-1841.8644168001,-1854.085154575,-1864.753435084,-1712.443823095
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_8137,CC12CC1OC(N)=N2,4.32045,1.80979,1.49282,1.4319,65.54,-0.2166,0.0548,0.2714,869.4555,0.13147,-379.933233,-379.92603,-379.925086,-379.96412,28.326,-1546.739403992,-1556.4394381141,-1565.329985626,-1438.748242637
gdb_67370,CC12C3CC1C=CC2C3,2.1738,1.88252,1.87198,0.2384,86.05,-0.2264,0.0224,0.2487,961.4369,0.184853,-349.948189,-349.940814,-349.93987,-349.97937,30.914,-2085.8179531851,-2099.8553295151,-2111.710229543,-1943.0144750371
gdb_59122,CC(O)C1C2C3C1CN23,3.67754,1.27328,1.14798,3.0895,77.89,-0.2282,0.064,0.2922,1137.1712,0.171086,-403.072774,-403.064561,-403.063617,-403.105488,32.182,-1878.716137843,-1891.3378538691,-1902.599757892,-1742.995981287
gdb_11319,CN=C1OC(C)C=C1,4.26188,1.52621,1.20129,2.8616,76.03,-0.2309,-0.0243,0.2066,1027.2765,0.141866,-363.890163,-363.882064,-363.88112,-363.923309,29.077,-1668.316762706,-1678.343729017,-1687.827272534,-1555.365770215
gdb_130201,NC1=NNC=C1C1CO1,3.11079,1.28971,0.96932,0.2134,71.85,-0.2052,0.0251,0.2303,1174.335,0.126257,-434.058051,-434.04998,-434.049036,-434.091207,29.973,-1572.611600062,-1581.766956372,-1590.656876375,-1463.29451219
gdb_65474,CC1(CC2(C)CO2)CC1,2.78705,1.15275,0.99495,1.7311,85.29,-0.2536,0.0813,0.3349,1324.9983,0.203839,-388.265088,-388.255247,-388.254302,-388.299749,37.788,-2147.6564550991,-2161.9228722141,-2174.963136743,-1993.4097228271
gdb_121333,COCC1OCOC1=O,3.3289,1.00753,0.80719,2.119,65.79,-0.2657,-0.0015,0.2642,1392.7424,0.135011,-496.118957,-496.110118,-496.109174,-496.153581,30.512,-1646.9582388731,-1656.520221015,-1666.003137023,-1532.033103068
gdb_95008,CN1CCN2C3CC2C13,3.01488,1.67376,1.27201,1.3713,83.37,-0.206,0.0866,0.2926,1055.1439,0.185329,-383.192302,-383.184967,-383.184023,-383.223638,30.433,-1941.4500951,-1955.511316772,-1967.3662168,-1798.127667009
gdb_24377,c1nc2c(o1)N=COC2,3.8983,1.69089,1.18812,1.0718,65.73,-0.2175,-0.0348,0.1827,932.1521,0.092842,-452.779887,-452.773659,-452.772715,-452.810986,23.268,-1410.674744995,-1418.32094216,-1425.431874148,-1320.175397015
gdb_93580,CC1COC(=N1)C1CN1,4.48385,1.00079,0.91663,2.5539,78.86,-0.242,0.0139,0.2558,1332.1538,0.160868,-419.203996,-419.195456,-419.194511,-419.238077,31.248,-1812.4549524971,-1823.982292827,-1834.650573336,-1683.969974711
gdb_66127,OC1(COC2CC12)C#N,2.75839,1.46802,1.32595,2.8641,68.13,-0.2554,0.0043,0.2597,1007.4711,0.124417,-437.871256,-437.863388,-437.862443,-437.903527,30.135,-1616.2711662461,-1625.554534392,-1634.443826886,-1506.758923075
gdb_79153,CC1CC2C3C(O)C2N13,4.2744,1.23549,1.13819,1.0884,78.76,-0.2309,0.0745,0.3054,1136.4416,0.1723,-403.090063,-403.082348,-403.081404,-403.12183,31.255,-1889.5651409441,-1902.4993564521,-1913.761260475,-1753.2507333651
gdb_8264,CC#CC1CC(=O)C1,7.48767,0.85768,0.83082,2.9341,75.15,-0.2387,-0.0214,0.2173,1376.9084,0.128077,-346.591479,-346.582802,-346.581858,-346.626976,29.948,-1629.836655808,-1638.6129966821,-1647.503544194,-1525.3545247811
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_40944,C1C2(COC2)COC=N1,3.42921,1.334,1.19742,1.4574,71.17,-0.2522,0.0175,0.2697,1065.011,0.149727,-439.069695,-439.06204,-439.061096,-439.102464,28.593,-1740.4508047831,-1751.6449378341,-1761.720849847,-1617.880099322
gdb_61669,OC(CC1CCC1)C#N,4.28368,0.78712,0.69933,3.5597,80.2,-0.2922,0.0131,0.3053,1599.789,0.170589,-403.147675,-403.138211,-403.137266,-403.18273,34.495,-1925.7171894521,-1937.5538917191,-1948.815168233,-1791.4660314651
gdb_131977,c1(c(onn1)N(=O)=O)N,2.93653,1.68306,1.07018,3.9749,61.39,-0.263,-0.1119,0.1511,983.2948,0.065,-521.884172,-521.876899,-521.875955,-521.916199,26.116,-1042.230325609,-1047.441787854,-1053.366727832,-964.812030243
gdb_57132,CC(C#CC#C)N1CC1,3.66175,0.76173,0.65026,1.5578,95.53,-0.239,-0.0149,0.2241,1697.2027,0.145074,-364.724745,-364.71515,-364.714206,-364.759587,35.185,-1797.343280759,-1807.3213013681,-1817.397213381,-1676.5854487991
gdb_74795,CC1=CC2CC1OCO2,2.69861,1.68822,1.52384,2.0038,75.13,-0.2502,-0.001,0.2492,976.4288,0.161808,-423.030992,-423.023665,-423.02272,-423.062427,29.603,-1864.7684953001,-1877.0576315561,-1887.725912065,-1734.9833188661
gdb_121593,CCCOC(=O)C(=O)C,4.12014,0.75917,0.68655,1.5634,73.89,-0.25,-0.0682,0.1818,1695.8065,0.155791,-460.215879,-460.205295,-460.20435,-460.253214,35.902,-1844.11089902,-1854.3556109541,-1865.023891463,-1717.772002014
gdb_76963,CC1C(N1C=O)C(C)=O,2.16513,1.36428,0.93615,5.2776,76.23,-0.2487,-0.038,0.2107,1283.9559,0.144338,-439.106173,-439.09636,-439.095415,-439.141479,34.233,-1763.3410780851,-1773.181046714,-1783.256331218,-1642.362362957
gdb_5495,C#Cc1c[nH]cc1N,3.62651,1.90838,1.25242,2.4633,73.84,-0.1842,0.0189,0.2031,908.7508,0.108095,-341.586507,-341.578925,-341.577981,-341.617871,29.126,-1466.184191135,-1473.869921367,-1481.574476869,-1372.119337017
gdb_39706,C1NC11C2C3C4C3N2C14,4.39631,1.55048,1.51764,2.7603,74.69,-0.2224,0.0686,0.291,909.3901,0.138477,-380.737003,-380.730865,-380.729921,-380.767277,25.972,-1656.431114737,-1667.6892537061,-1677.172169714,-1539.184195632
gdb_133027,CN=c1c(ccc[nH]1)F,2.46421,1.60685,0.97862,4.2181,80.19,-0.1913,-0.0262,0.1651,1149.584,0.124867,-442.065564,-442.057658,-442.056714,-442.097955,30.029,-1629.370416621,-1638.6299394251,-1647.519859428,-1519.968615034
gdb_15011,OCC1CCCOC1,4.03327,1.3553,1.08711,2.5846,71.11,-0.2407,0.0736,0.3143,1110.1891,0.17873,-386.145735,-386.137667,-386.136723,-386.178098,30.636,-1840.2761915211,-1852.9882688431,-1864.250800375,-1706.829500072
gdb_29432,c1c(c[nH]c1NC=O)O,3.70213,1.06516,0.82717,4.172,73.21,-0.1802,0.0046,0.1849,1290.2907,0.112799,-453.992387,-453.983639,-453.982695,-454.026438,31.56,-1543.677787581,-1551.519767554,-1559.816691552,-1441.659884397
gdb_88916,CC1CN1CC(=O)C#C,3.09883,0.95109,0.82216,2.8826,79.91,-0.2366,-0.0562,0.1804,1432.8826,0.144361,-401.889146,-401.879407,-401.878463,-401.925136,34.615,-1763.830535105,-1773.7175669091,-1783.793478922,-1643.537059805
gdb_100209,CC(CO)(CC#N)C#C,2.59386,1.12905,0.96153,2.9812,77.59,-0.2774,0.0224,0.2998,1269.4871,0.14465,-401.927942,-401.917786,-401.916842,-401.962886,36.865,-1788.175374269,-1797.80073482,-1807.876646833,-1667.2255245551
gdb_50481,O=CC1CNC(=N1)C#C,4.37807,0.97037,0.87303,2.6783,76.62,-0.2298,-0.0387,0.1911,1287.7396,0.111945,-416.790045,-416.781674,-416.780729,-416.823761,30.168,-1553.3822142661,-1561.4613926411,-1569.75768913,-1451.410119239
gdb_86365,CC1CC(O)C1OC=N,2.24867,1.32722,0.94245,2.6077,77.73,-0.2512,0.0189,0.2701,1293.4828,0.169755,-440.271967,-440.26235,-440.261405,-440.307129,35.034,-1867.0356853171,-1878.7757511981,-1890.0370277121,-1732.595647121
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_100636,CC(CO)C(C)(O)C#N,2.51944,1.09891,0.94939,4.0355,75.18,-0.2772,0.0178,0.295,1316.6137,0.167588,-440.29299,-440.282097,-440.281153,-440.328649,39.343,-1880.227807024,-1891.1671714211,-1902.429075444,-1746.099640801
gdb_128176,CNc1c(onn1)C#N,2.4575,1.49345,0.93622,4.2177,71.85,-0.2408,-0.079,0.1618,1158.0583,0.089272,-448.904404,-448.896229,-448.895285,-448.937909,28.243,-1327.935173309,-1334.358982942,-1341.46991493,-1238.585421817
gdb_23352,C1CC1N2CC(=NO)C2,5.86181,0.77794,0.71082,0.8192,82.01,-0.222,0.005,0.2271,1569.8951,0.158111,-419.116908,-419.108047,-419.107103,-419.151002,33.097,-1757.806448705,-1769.132358646,-1779.801266664,-1629.329628536
gdb_57664,CC(O)(CC=O)C1CN1,3.46232,0.9198,0.87708,1.6713,75.6,-0.2512,-0.0293,0.2219,1388.216,0.168025,-440.262043,-440.251994,-440.25105,-440.297352,36.585,-1860.8082860011,-1872.2772679941,-1883.539172017,-1726.460491628
gdb_15906,CCC1C(C)OC1C,2.48814,1.7584,1.2087,1.6127,78.02,-0.2372,0.0805,0.3177,1109.1288,0.198967,-350.203087,-350.193643,-350.192699,-350.237542,34.723,-2012.598320538,-2026.2246784731,-2038.673202015,-1867.3494398171
gdb_78305,CC1C2C3CC(C)(C3)N12,2.52312,1.69942,1.43022,1.3002,85.75,-0.2167,0.084,0.3007,1054.1876,0.195743,-367.157277,-367.149172,-367.148228,-367.1894,33.21,-2068.0757637191,-2082.5429837141,-2094.990879747,-1918.8698112441
gdb_36560,C(CC#N)C#CCC#N,4.96875,0.52199,0.47652,4.0344,78.99,-0.2874,-0.0013,0.2861,2118.0695,0.111444,-379.671468,-379.661778,-379.660834,-379.709425,32.085,-1615.649932336,-1622.9020538491,-1631.198977847,-1516.59512665
gdb_14112,CC(=O)C12CCC1O2,3.98071,1.7498,1.37282,2.1892,65.94,-0.2498,-0.0277,0.2221,911.2866,0.128682,-383.725313,-383.717564,-383.71662,-383.757679,28.249,-1577.1428425511,-1586.500884268,-1595.39143178,-1470.439957173
gdb_101592,CNC(=O)CC(C)OC,2.43463,1.02358,0.76002,4.0837,80.67,-0.2331,0.0424,0.2754,1555.7377,0.191973,-441.516846,-441.505588,-441.504643,-441.554361,38.929,-2020.356841814,-2032.844270914,-2045.291539438,-1874.022370523
gdb_133393,NC1=NON=C(F)C1=N,2.52457,1.81802,1.0574,2.9045,63.85,-0.2418,-0.0812,0.1605,998.8464,0.076812,-510.021854,-510.014495,-510.013551,-510.053654,27.842,-1168.400422694,-1174.447099418,-1180.965035401,-1084.497449322
gdb_35495,C#CC1CC2CC=CC12,3.22131,1.3483,1.13593,0.8721,86.13,-0.2364,0.0211,0.2575,1125.1109,0.160345,-348.723907,-348.716109,-348.715165,-348.756242,31.137,-1945.421599561,-1957.4164340961,-1968.085342114,-1816.713228571
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_131309,c1c2n(nc1O)C=CC2,5.13307,1.29122,1.0383,2.1573,75.37,-0.1991,-0.0114,0.1877,1079.6032,0.115436,-416.838163,-416.83143,-416.830486,-416.86911,26.921,-1583.576692328,-1592.683730445,-1600.980654443,-1479.86702488
gdb_103435,COC1(C)C2CC2C1O,2.30093,1.55058,1.34911,1.2409,77.9,-0.236,0.0786,0.3146,1096.4752,0.181217,-424.187428,-424.178154,-424.17721,-424.220764,35.92,-1962.5908733101,-1975.435355031,-1987.290255059,-1820.627629713
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_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_96217,CN1CCCN=C1C=O,2.76707,1.41434,0.97953,3.4022,81.15,-0.2191,-0.0538,0.1653,1204.7009,0.160412,-419.229037,-419.220216,-419.219272,-419.263082,31.956,-1828.168405366,-1839.519415667,-1850.188323685,-1699.660837256
gdb_117570,CCOC(C#N)C1CO1,2.28974,1.07906,0.77343,4.3955,73.55,-0.2862,0.0091,0.2953,1471.9687,0.145125,-439.059179,-439.049369,-439.048425,-439.095218,33.679,-1733.851920139,-1743.6937712951,-1753.769683308,-1613.333169108
gdb_72355,CC12CN=CN1C2C=O,2.57975,1.72207,1.34688,3.8184,73.78,-0.2429,-0.0423,0.2006,995.0719,0.135246,-417.996118,-417.987928,-417.986984,-418.028999,30.183,-1682.352256509,-1692.322119501,-1701.805035509,-1566.485229695
gdb_85648,CC1CC(C#N)C(=O)N1,2.00396,1.67489,1.17986,5.7729,72.71,-0.2618,0.0017,0.2635,1095.921,0.137457,-418.073859,-418.06542,-418.064476,-418.107285,31.153,-1731.1354336781,-1740.9490469291,-1750.4319629371,-1615.610399269
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_100852,COC(C)C(C=O)C#C,2.01967,1.26928,0.84357,3.6117,79.55,-0.2465,-0.0244,0.222,1383.5214,0.154229,-422.989438,-422.978674,-422.977729,-423.025857,37.466,-1838.6929863141,-1848.825374137,-1859.493654646,-1712.0353147361
gdb_40782,C1CN1C1CCC2NC12,3.38885,1.31362,1.14261,2.2253,81.75,-0.2141,0.0737,0.2878,1147.8803,0.185559,-383.220873,-383.213055,-383.21211,-383.253355,31.254,-1959.378654739,-1973.1367895641,-1984.991062083,-1816.775351962
gdb_11609,[O-]C(=O)C[NH2+]C1CC1,4.36777,1.19826,1.11992,5.1806,64.44,-0.2475,0.0213,0.2687,1095.6807,0.142846,-401.010851,-401.002913,-401.001969,-401.044039,29.056,-1607.373716135,-1617.501083886,-1626.984627403,-1494.19305535
gdb_4776,CCc1cc(co1)O,5.90202,1.21764,1.08231,2.0019,67.89,-0.1984,0.025,0.2234,1095.8809,0.130184,-383.770175,-383.76217,-383.761226,-383.802915,29.164,-1605.2941513091,-1614.4915507221,-1623.382098234,-1498.825954297
gdb_37194,C1C2C1C13CCC21CO3,2.68636,2.01435,1.70867,1.7219,76.89,-0.2233,0.059,0.2823,895.9766,0.16077,-385.791082,-385.784316,-385.783372,-385.821651,28.858,-1850.8986638731,-1863.5404601871,-1874.209368205,-1720.826088317
gdb_60126,CC(C)OC1C(C)C1O,2.64253,1.06547,0.91615,2.2405,82.82,-0.2264,0.0695,0.2959,1423.9672,0.202395,-425.406569,-425.395629,-425.394685,-425.443332,39.804,-2099.7612031651,-2113.33736038,-2126.378252418,-1946.577471139
gdb_43016,O=C1C2NC2CC2NC12,2.30917,2.00241,1.35103,3.3323,72.92,-0.228,-0.0214,0.2066,967.8566,0.138948,-417.978768,-417.971743,-417.970799,-418.010119,28.079,-1671.464975359,-1682.1658863361,-1691.648802344,-1554.637859775
gdb_104510,CCC1(CC#N)CN1C,1.91665,1.31753,1.02785,4.3051,83.21,-0.2389,0.0354,0.2743,1303.5658,0.181132,-383.261664,-383.251545,-383.2506,-383.297117,36.801,-1984.975374358,-1997.2896109741,-2009.143883493,-1844.2364008201
gdb_77321,CC1C(COC1=O)C#N,2.97757,1.27376,0.94352,1.1968,69.05,-0.2859,-0.0107,0.2752,1182.5967,0.124897,-437.94978,-437.941463,-437.940519,-437.983093,30.004,-1665.545682962,-1674.547299567,-1683.4372195701,-1556.687304169
gdb_44018,O=C1NC23CC4C2C1C34,4.56869,1.57866,1.3786,3.6306,72.47,-0.2401,0.0013,0.2414,913.0401,0.126755,-400.678581,-400.672577,-400.671632,-400.708657,25.577,-1632.041722434,-1642.495394865,-1651.384687359,-1521.4081206801
gdb_27733,Cc1cc([nH]c1C=O)C,2.21483,1.44119,0.88264,3.2059,87.18,-0.2156,-0.0365,0.1792,1303.8937,0.147335,-402.024927,-402.015653,-402.014709,-402.059648,33.023,-1849.0343346341,-1859.2131581231,-1869.289070136,-1727.9445504131
gdb_129891,c1c(oc2n1ncn2)N,5.52036,1.37538,1.10269,4.9987,66.21,-0.2146,0.0119,0.2265,1001.9161,0.092659,-448.940943,-448.934289,-448.933345,-448.97195,25.333,-1350.86372466,-1358.241975482,-1365.35290747,-1259.946455686
gdb_10437,C#CC1(CC1)CC#N,2.80116,1.72804,1.2592,4.076,71.16,-0.259,0.0243,0.2833,974.0395,0.117444,-325.494485,-325.486399,-325.485455,-325.527167,29.655,-1557.043729281,-1565.3023752301,-1573.599926737,-1457.4285580581
gdb_133598,FC(F)(F)C1CNC1=O,2.70565,1.38592,1.12056,4.1575,51.78,-0.2689,0.0162,0.2851,1027.9816,0.085944,-584.273932,-584.265984,-584.26504,-584.30743,28.133,-1305.922785098,-1312.4890392741,-1319.599971262,-1216.986562037
gdb_100377,CCC(C)(OC=O)C#N,1.82609,1.37278,0.98069,4.1619,73.99,-0.289,-0.0121,0.2769,1279.5394,0.144166,-439.123508,-439.113307,-439.112363,-439.158799,35.743,-1774.2189466001,-1783.8154417371,-1793.8913537501,-1653.230818837
gdb_113576,CCC1CC11CCCC1,3.75089,0.90133,0.82659,0.1687,93.37,-0.2527,0.09,0.3427,1551.5626,0.230343,-352.368864,-352.35936,-352.358416,-352.403714,36.694,-2349.110061932,-2365.3656825771,-2379.592566625,-2181.866990761
gdb_122826,CCCCOC(=N)OC,6.64123,0.52674,0.49556,1.1072,81.73,-0.2547,0.0624,0.3171,2276.6469,0.192353,-441.499795,-441.488828,-441.487884,-441.537116,37.904,-2009.6571858551,-2022.327220074,-2034.7751161071,-1863.2009778181
gdb_67765,OC12C=CC3C(C=C1)C23,2.58587,2.09646,1.70518,1.3131,76.94,-0.2299,0.0075,0.2373,866.8267,0.137053,-384.680783,-384.673762,-384.672818,-384.712153,28.859,-1782.0276685961,-1792.732344627,-1802.215260635,-1665.828689521
gdb_12726,OC12CCC1OC2=O,3.08344,2.29757,1.70469,3.0345,57.17,-0.2677,-0.0047,0.2631,776.2451,0.10706,-419.682613,-419.675739,-419.674795,-419.713652,25.73,-1414.0149754021,-1422.144354497,-1429.848909999,-1319.5943236811
gdb_53067,CC#CC1=NC2CC2O1,6.31054,0.82528,0.77868,1.1833,83.45,-0.2337,-0.0238,0.2099,1485.9083,0.123914,-400.7216,-400.7133,-400.712356,-400.756776,29.778,-1659.0365321051,-1668.0494438721,-1676.939363875,-1551.603226251
gdb_6001,CC(=O)C(C)(C)C#N,2.72969,1.76164,1.43216,5.7915,68.46,-0.2635,-0.0324,0.2311,956.7517,0.138816,-363.901158,-363.891724,-363.890779,-363.935253,33.366,-1675.2162241611,-1684.405465957,-1693.888381965,-1562.860737711
gdb_112088,OCC1C=CCC2CC12,3.04489,1.24474,0.98094,1.2997,83.73,-0.2323,0.0307,0.2631,1250.3379,0.184312,-387.087628,-387.07916,-387.078216,-387.12064,33.148,-2036.641327873,-2049.992209357,-2061.847109385,-1894.7307950321
gdb_57156,CC(=O)C(O)C(=O)C#C,2.27967,1.35179,0.99523,4.9283,69.87,-0.2639,-0.0781,0.1858,1183.1835,0.107532,-457.750764,-457.740866,-457.739922,-457.786849,34.12,-1552.9322903131,-1560.053262445,-1568.350186443,-1452.550930601
gdb_81425,CC12NC1C1OC2C1O,2.41114,2.01839,1.48505,3.2317,70.66,-0.2209,0.0583,0.2793,938.5334,0.148029,-439.012725,-439.005022,-439.004078,-439.04444,30.684,-1704.701617053,-1715.865629672,-1725.941541685,-1581.469517106
gdb_14927,N#CC1COCCN1,4.55207,1.47584,1.19026,3.7437,65.46,-0.237,0.0194,0.2565,975.076,0.133169,-379.922945,-379.915858,-379.914914,-379.954297,26.69,-1540.2835914001,-1550.056416566,-1558.946964078,-1432.58422173
gdb_14925,N#CC1CNCCN1,4.43702,1.4537,1.1718,4.1744,69.17,-0.2171,0.0245,0.2416,1002.2105,0.145777,-360.044706,-360.037451,-360.036507,-360.076168,27.732,-1604.418776254,-1614.974732652,-1624.458276169,-1490.050868441
gdb_87372,CC1NC11C(C)NC1=O,2.16262,1.59772,1.07262,2.9035,77.43,-0.2451,0.0228,0.2679,1171.6329,0.158803,-419.211718,-419.202485,-419.20154,-419.245606,34.146,-1817.3005769951,-1828.3930535881,-1839.061334097,-1688.6944899721
gdb_18894,OC12CC3C4C3C1C24,4.36059,2.34166,1.98324,1.3554,65.86,-0.2164,0.0724,0.2888,712.5223,0.132118,-346.550598,-346.544775,-346.543831,-346.579945,25.034,-1604.183460379,-1614.7507119391,-1623.641259451,-1495.842149002
gdb_43026,O=C1C2CC3(COC13)C2,2.72105,1.89136,1.38626,4.0294,72.49,-0.2328,-0.0246,0.2083,939.3844,0.137598,-421.767859,-421.761226,-421.760281,-421.798712,27.166,-1699.9927895171,-1710.9403115311,-1720.42260003,-1583.2133646171
gdb_2801,CCC1OCC1C,4.23114,1.97052,1.50953,1.7323,67.32,-0.2394,0.0856,0.3249,881.8578,0.171129,-310.909551,-310.901438,-310.900493,-310.94258,28.975,-1732.592509576,-1744.387796249,-1755.057331776,-1608.9468811981
gdb_131949,Cc1cn[nH]c1N(=O)=O,2.68885,1.66754,1.03577,2.2864,69.65,-0.2746,-0.0932,0.1814,1062.3351,0.101721,-469.949382,-469.94163,-469.940686,-469.98227,27.589,-1368.087591692,-1375.665390376,-1383.3693183691,-1271.717269508
gdb_98322,CCC(=O)C(C)CC#N,4.1754,0.74684,0.70386,3.8859,80.26,-0.2595,-0.0282,0.2312,1649.4319,0.168154,-403.197061,-403.186355,-403.185411,-403.234082,36.991,-1956.7073489261,-1967.764685015,-1979.026589038,-1823.689873633
gdb_121985,CCCOC(C)CC=O,2.44491,0.71957,0.58394,3.2844,84.42,-0.24,-0.0169,0.2232,1959.3306,0.201712,-425.439164,-425.427669,-425.426725,-425.47761,39.495,-2120.2148590201,-2133.44274874,-2146.483640778,-1968.0872246411
gdb_19355,CCC12CC1C1NC21,4.07137,1.62205,1.44579,1.6514,74.73,-0.2028,0.0793,0.2821,952.3681,0.165671,-327.842951,-327.835456,-327.834512,-327.874553,29.654,-1775.0240406471,-1787.2077553911,-1797.877290918,-1647.9892361601
gdb_121571,C(CC#CCCO)CO,4.92107,0.40197,0.38019,1.8949,85.42,-0.2431,0.0593,0.3024,2792.9859,0.179821,-424.190546,-424.178942,-424.177998,-424.231393,38.924,-1964.5474463721,-1975.929832123,-1987.784732151,-1827.2974228741
gdb_82192,CC12CC1C1OC1C2O,2.44466,1.84009,1.36482,2.0361,73.24,-0.2494,0.0664,0.3157,1000.9962,0.159542,-423.000194,-422.992211,-422.991267,-423.032248,31.872,-1845.4424731181,-1857.3199634701,-1867.988871488,-1716.045724755
gdb_3063,C1CC1C#CCO,9.34082,1.02159,0.97911,1.2051,68.15,-0.2372,0.0336,0.2708,1179.1573,0.124055,-308.465594,-308.457674,-308.456729,-308.498872,27.208,-1454.690736291,-1463.052921225,-1471.350472732,-1357.943281198
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_29491,c1c[nH]c2c1[nH]cc2N,3.24726,1.65321,1.09873,1.0461,78.88,-0.1617,0.0409,0.2026,1043.3324,0.12774,-396.966273,-396.958361,-396.957416,-396.998279,30.547,-1651.695931823,-1660.9516895731,-1669.840982067,-1541.913232273
gdb_35751,C#CC1CCC2CC1C2,2.89771,1.41945,1.26736,0.7195,86.75,-0.2549,0.0538,0.3087,1099.7447,0.185161,-349.922477,-349.914665,-349.913721,-349.954461,32.166,-2069.6834417771,-2083.4465966741,-2095.301496702,-1927.383853356
gdb_122640,CCOCC1OCC1O,3.82626,0.74617,0.66431,2.7,76.68,-0.2431,0.0578,0.301,1745.3883,0.179983,-461.325895,-461.315474,-461.31453,-461.362982,36.012,-1912.8043092501,-1924.928410639,-1936.783310667,-1772.9388282401
gdb_119885,CCCC1=CCOCC1,4.06206,0.79201,0.71194,1.4273,89.31,-0.2322,0.0269,0.2591,1680.5464,0.206406,-388.307087,-388.297553,-388.296608,-388.342128,35.51,-2174.0112055901,-2188.4702679681,-2201.510532497,-2020.0029267381
gdb_14794,CCCOCCCO,12.03036,0.52693,0.51453,2.1759,76.88,-0.2492,0.0785,0.3278,2171.0296,0.197921,-387.332017,-387.321303,-387.320359,-387.368926,36.226,-1956.8272031451,-1969.655997141,-1982.104520683,-1812.862205838
gdb_42228,O=C(C#N)C1C2CCC12,4.10993,1.09266,0.99488,4.5227,76.13,-0.2751,-0.0833,0.1918,1188.7199,0.124464,-400.736793,-400.728847,-400.727903,-400.770159,29.271,-1668.570276342,-1677.805326295,-1686.695246298,-1560.001179198
gdb_131528,OC1CN2C1=NNC2=N,3.78085,1.32518,1.03123,0.6229,69.57,-0.2019,-0.0021,0.1999,1097.4748,0.114314,-450.08511,-450.077311,-450.076367,-450.117746,28.954,-1440.987194749,-1449.424053254,-1457.720977252,-1337.7211761641
gdb_110031,CCN1C(C)COC1=O,2.08823,1.68661,1.0683,4.9023,75.3,-0.2412,0.0576,0.2988,1182.1693,0.171269,-440.346412,-440.336996,-440.336051,-440.381586,33.703,-1913.750592822,-1925.6167880121,-1936.878064526,-1779.3180847341
gdb_8830,COC(=O)C(N)C#N,3.07155,1.59762,1.14191,3.9089,58.68,-0.2748,-0.0161,0.2587,1015.281,0.105895,-415.887385,-415.878323,-415.877379,-415.922966,29.672,-1381.6361385111,-1388.391900405,-1396.0964559071,-1289.705442502
gdb_51874,N=COC1COCCO1,4.46272,0.93578,0.81083,3.4086,71.69,-0.251,0.0182,0.2692,1388.8198,0.148328,-476.212652,-476.204297,-476.203353,-476.246335,30.527,-1693.481756133,-1704.236005375,-1714.311917388,-1571.228570226
gdb_61849,CC(OC=N)C1CCO1,2.56537,1.14131,0.92125,3.5355,77.73,-0.2472,0.0225,0.2698,1338.5789,0.169762,-440.264175,-440.254575,-440.253631,-440.29977,33.936,-1862.1461351891,-1873.8968687231,-1885.158772746,-1727.97780839
gdb_95805,CC1COCC(O)C1C,2.18142,1.49113,1.04692,0.3565,80.91,-0.2392,0.0668,0.3061,1238.5697,0.206238,-425.436034,-425.426491,-425.425546,-425.469555,37.099,-2118.2507558501,-2132.703543138,-2145.743807667,-1963.032639646
gdb_3529,CC1C2C3OC2C13,7.26862,2.26827,2.21754,2.0114,60.05,-0.2296,0.0766,0.3061,645.2081,0.125192,-308.420805,-308.415132,-308.414188,-308.449929,22.499,-1426.58523569,-1436.3574333471,-1444.655612363,-1327.231108211
gdb_68655,CC12CC(CC=O)(C1)C2,4.31154,0.88493,0.85568,2.8489,84.68,-0.2463,-0.0201,0.2262,1433.4084,0.181174,-387.061923,-387.052863,-387.051919,-387.096476,34.093,-2020.511209028,-2033.4906051841,-2045.345505212,-1879.5676675561
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_57914,CC(O)C(=O)C1COC1,3.43067,0.93887,0.88322,2.7382,72.22,-0.2589,-0.0377,0.2212,1381.5559,0.1575,-460.153323,-460.143759,-460.142815,-460.189469,33.676,-1804.8564460161,-1815.74121713,-1826.410125148,-1677.771440809
gdb_24553,N1C=CC=CC=CC=C1,2.64333,1.77467,1.22738,0.3589,88.14,-0.2004,-0.0326,0.1678,1026.1334,0.149403,-364.777621,-364.770002,-364.769058,-364.809218,30.632,-1830.523446643,-1841.741425036,-1851.817337049,-1707.729347978
gdb_118952,CC1CCC1(C)CCO,2.7775,0.88809,0.83954,1.2745,88.88,-0.261,0.0775,0.3385,1557.8195,0.227522,-389.484175,-389.473439,-389.472494,-389.519765,40.323,-2284.7928994681,-2300.2748015161,-2314.501058055,-2117.7581612851
gdb_115442,OCC1COC(O1)C#N,3.65314,1.04472,0.92841,2.7929,64.7,-0.2759,0.0064,0.2823,1242.3321,0.12444,-475.018319,-475.009833,-475.008889,-475.052545,30.12,-1571.8786695501,-1580.7736096251,-1589.6635296281,-1463.3371828021
gdb_54300,C1C(N1)(C(=O)N)C(=O)N,2.42404,1.62093,1.0909,1.9044,66.06,-0.2589,0.0032,0.2621,1078.2638,0.125521,-471.25895,-471.25037,-471.249426,-471.292202,32.387,-1562.0016778901,-1570.83700461,-1579.726924613,-1452.48880721
gdb_133812,C1C2C3C4=CCC13C24,3.87796,2.89343,2.16287,1.4299,74.02,-0.2031,-0.0535,0.1496,674.6492,0.131068,-309.315799,-309.310015,-309.309071,-309.344989,24.754,-1593.5208274511,-1604.1131793711,-1613.003726883,-1485.337020833
gdb_67527,CC12C3NC3C1NC2=O,2.43114,1.84549,1.53056,4.7199,71.79,-0.2264,0.0292,0.2555,942.3678,0.136694,-417.969542,-417.961964,-417.96102,-418.001219,29.869,-1665.675577325,-1676.0294758251,-1685.512391833,-1549.053029675
gdb_47427,O=C1CCCC1C1CN1,2.9198,1.23667,0.9207,2.8591,78.84,-0.2344,-0.0208,0.2136,1283.1857,0.172181,-403.155086,-403.146619,-403.145675,-403.189038,31.899,-1930.367658651,-1942.829987391,-1954.091891414,-1795.4243582371
gdb_3735,CCn1nccn1,6.89105,2.07477,1.81204,0.6337,59.12,-0.2569,0.0007,0.2576,717.6135,0.115917,-320.768781,-320.762423,-320.761479,-320.799831,22.306,-1335.464026291,-1343.916572521,-1351.621755532,-1243.335664947
gdb_70664,CC12CN1CCC2C=O,2.49127,1.46753,1.11684,2.0632,79.64,-0.2394,-0.0237,0.2158,1147.1275,0.170993,-403.14897,-403.140348,-403.139403,-403.182484,32.741,-1926.5298136071,-1938.8948784521,-1950.156154966,-1791.311664251
gdb_112958,OCC1CC([NH2+]1)C([O-])=O,3.90385,0.91614,0.85868,5.1775,67.92,-0.2459,0.0156,0.2615,1358.8147,0.148075,-476.232022,-476.223138,-476.222193,-476.266618,32.171,-1705.6366054631,-1716.0589024441,-1726.134186948,-1583.956335273
gdb_25346,c1coc(=O)cc1C=O,3.93211,1.15669,0.89377,1.6792,70.9,-0.2547,-0.1049,0.1498,1176.7785,0.089426,-456.630495,-456.62329,-456.622346,-456.662593,26.397,-1477.8050303061,-1484.838778687,-1491.949710675,-1388.2927539831
gdb_524,CCOC=NC,21.2057,1.36147,1.31075,2.8689,58.57,-0.2456,0.0272,0.2729,926.9585,0.129432,-287.689262,-287.681558,-287.680614,-287.721527,25.249,-1349.945678993,-1358.442150853,-1366.740957378,-1254.696087883
gdb_22186,CC#CC(=NO)C#CC,1.99097,0.89324,0.62138,1.2783,93.69,-0.2206,-0.0417,0.1789,1777.1474,0.119998,-400.661799,-400.650822,-400.649878,-400.702129,35.882,-1621.510866396,-1628.8439365701,-1637.733856573,-1517.3117419281
gdb_118335,NC(=O)C(CCO)C=O,2.35888,1.1559,0.82558,1.0468,69.87,-0.2542,-0.0387,0.2155,1360.157,0.145525,-476.261443,-476.251445,-476.250501,-476.297409,35.469,-1724.098547752,-1733.8217997071,-1743.89771172,-1603.277964892
gdb_71758,OC12CC3C1C1CN3C21,3.38509,1.90097,1.59357,0.4792,73.94,-0.2205,0.0662,0.2866,875.499,0.150239,-401.872637,-401.866312,-401.865368,-401.902816,27.376,-1753.4709890241,-1765.500336554,-1775.576248567,-1629.531058925
gdb_48700,O=CC12CC1C1(CC1)O2,3.48434,1.2569,1.06529,4.1808,75.95,-0.2395,-0.0278,0.2117,1144.5027,0.134074,-421.773185,-421.765284,-421.76434,-421.805704,30.413,-1703.3349024511,-1713.4867430531,-1722.969659061,-1587.6009075451
gdb_65502,OC1(CC2(CO2)C1)C=O,3.74459,1.06517,0.96358,2.0717,69.7,-0.2673,-0.0419,0.2253,1220.5856,0.133438,-458.937107,-458.928726,-458.927782,-458.970269,31.808,-1669.5215799861,-1679.371588759,-1688.854504767,-1553.935049695
gdb_87794,OC1CC11CC2(CO2)C1,4.17914,0.96149,0.90679,2.4412,76.48,-0.2379,0.0672,0.3051,1324.7122,0.157048,-422.966472,-422.957548,-422.956604,-423.000915,33.336,-1824.2816146201,-1835.568619003,-1846.237527021,-1696.3839852581
gdb_32910,CCCc1cnc([nH]1)O,4.60736,0.78567,0.70352,2.333,78.96,-0.1956,0.0506,0.2462,1622.3481,0.160305,-419.262058,-419.252928,-419.251984,-419.296609,33.619,-1848.8893800551,-1860.0464900751,-1870.715398093,-1720.699331499
gdb_1737,CC1(CC#N)CN1,5.19789,1.79772,1.62929,4.5745,61.05,-0.2608,0.0338,0.2946,792.8581,0.125138,-304.692914,-304.685613,-304.684669,-304.724301,26.384,-1436.460972332,-1445.210957828,-1453.509136844,-1338.1667075541
gdb_128049,CN=COc1cnon1,7.12978,0.76738,0.69593,1.9071,69.62,-0.2725,-0.0549,0.2176,1534.5719,0.099589,-469.948194,-469.940003,-469.939059,-469.983175,27.972,-1367.342111,-1374.644433233,-1382.348361226,-1272.2851651531
gdb_97727,OCC#CC12CN1CC2,5.10052,0.69031,0.65767,2.8274,84.86,-0.232,0.0117,0.2437,1721.3205,0.147152,-401.863841,-401.854806,-401.853862,-401.899193,32.62,-1747.95141986,-1758.2802180001,-1768.356130013,-1627.2575938181
gdb_112376,CCN1CC(=O)NC1=N,2.86088,1.25445,0.94381,1.077,75.67,-0.2261,0.0001,0.2262,1247.1747,0.14874,-435.329679,-435.32074,-435.319796,-435.364359,32.373,-1742.7179948,-1753.105778786,-1763.181690799,-1620.986268872
gdb_1555,OCCC(O)C#N,5.80938,1.29599,1.11153,3.9866,54.36,-0.2801,0.0093,0.2894,993.5637,0.111993,-361.711483,-361.703327,-361.702383,-361.744271,27.734,-1323.708272685,-1331.0325577331,-1338.737740744,-1232.7746884771
gdb_85889,CC1CC(C)(C)C1C=O,1.84745,1.49077,1.03424,2.9885,86.39,-0.2404,-0.0203,0.2201,1297.1398,0.203308,-388.30102,-388.290779,-388.289835,-388.335998,38.481,-2170.2041084871,-2184.2195220021,-2197.26041404,-2016.1562965681
gdb_72212,CC12CC3CC=CC1C23,3.21649,1.56823,1.306,0.4443,87.58,-0.2189,0.0259,0.2448,1059.885,0.185055,-349.950525,-349.943016,-349.942071,-349.981843,31.352,-2087.2838142091,-2101.2371043331,-2113.091376852,-1944.5663047941
gdb_89216,OC1CC2(O)C1OC2=O,2.64436,1.56001,1.20918,3.9193,61.28,-0.2664,-0.0036,0.2628,1015.4115,0.11133,-494.893332,-494.885231,-494.884287,-494.926111,30.097,-1505.7191406621,-1513.967118958,-1522.264042956,-1403.007212524
gdb_97919,CCC(O)CC#CCO,5.08094,0.50606,0.49085,3.0142,85.13,-0.2458,0.0345,0.2803,2285.6005,0.179297,-424.193308,-424.181831,-424.180887,-424.232328,39.549,-1966.2806262301,-1977.742705624,-1989.597605652,-1827.884143789
gdb_126756,CCn1c(cc(n1)C)C,2.47972,1.3088,0.92645,2.2602,87.4,-0.2233,0.0319,0.2552,1348.5295,0.182324,-383.316362,-383.306399,-383.305455,-383.351814,35.708,-2019.29886164,-2031.71098966,-2043.565889688,-1878.559260593
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_70589,OC12CC1OCC1CC21,2.43268,1.83858,1.31142,1.3535,73.38,-0.2149,0.0737,0.2887,1010.0142,0.160418,-422.985656,-422.978106,-422.977162,-423.017062,31.33,-1836.3197472761,-1848.468949025,-1859.137857043,-1706.5163730811
gdb_62505,CC1(O)C(C#C)C1C#N,1.89398,1.58001,1.12225,3.2816,76.44,-0.2654,0.0075,0.2729,1131.7123,0.121093,-400.716391,-400.706974,-400.70603,-400.750275,34.718,-1655.7678377241,-1664.079821938,-1672.969741941,-1547.523790242
gdb_87946,OC1CC11COC(=N)O1,3.72149,1.17218,1.06859,4.7089,67.2,-0.2481,0.0508,0.2989,1139.2661,0.124067,-475.016224,-475.008252,-475.007308,-475.049063,29.982,-1570.5640381951,-1579.7815178961,-1588.6714378991,-1461.152196464
gdb_36565,C#CC(C#C)OCC#N,2.64456,0.95155,0.73215,4.565,75.31,-0.2869,-0.0229,0.264,1456.7819,0.096692,-399.457853,-399.448325,-399.447381,-399.493196,33.105,-1493.8755357961,-1500.340761023,-1508.044689016,-1399.917985717
gdb_62440,OC1(C#C)C2NC=NC12,4.05431,1.27362,1.25038,1.7497,73.02,-0.2126,0.0101,0.2227,1020.2757,0.111993,-416.755384,-416.747292,-416.746348,-416.78779,30.769,-1531.632124817,-1539.886378203,-1548.183302201,-1428.837993
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_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_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_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_1385,CC#CC(=O)C#N,5.47598,1.4411,1.14904,5.2638,60.31,-0.2983,-0.1067,0.1917,950.1786,0.064536,-322.167165,-322.15959,-322.158646,-322.201365,23.824,-1119.5049214141,-1123.640205724,-1128.973404715,-1056.4553271301
gdb_87607,CC1CC11N=CNC1=N,2.7167,1.55203,1.16703,2.9126,80.69,-0.2159,-0.004,0.2119,1092.6721,0.148925,-398.150399,-398.142108,-398.141164,-398.183079,31.715,-1766.894034043,-1777.6890713701,-1787.764983383,-1644.1633137871
gdb_72197,CC12CC3CN4C1C2C34,3.26729,1.80671,1.5701,1.5744,80.99,-0.2031,0.0765,0.2796,936.6194,0.173867,-365.961083,-365.954355,-365.953411,-365.991635,28.846,-1945.304882887,-1958.8590772871,-1970.12098131,-1808.484075545
gdb_6747,COC=NCC(C)O,4.777,0.92337,0.8175,1.975,72.09,-0.2335,0.0264,0.2599,1430.5375,0.162396,-402.187243,-402.177103,-402.176159,-402.223014,34.558,-1717.7186637491,-1728.24136217,-1738.910897697,-1592.787896939
gdb_56691,OC(C#C)C1(O)COC1,2.66372,1.32149,1.13689,2.763,69.5,-0.2515,0.0139,0.2655,1116.865,0.132771,-458.890211,-458.88083,-458.879886,-458.924508,34.515,-1640.0939179221,-1649.3164176951,-1658.7993337031,-1525.219610346
gdb_23602,ON=C1CN2C3CC3C12,3.88497,1.21962,1.15659,1.1245,75.6,-0.226,-0.0049,0.2211,1095.1667,0.136349,-417.883199,-417.875834,-417.874889,-417.91506,29.268,-1611.494567738,-1621.982125655,-1631.464414154,-1494.987481744
gdb_115288,COC1COC(C)(C)C1,3.19929,1.08207,1.02223,1.5477,82.3,-0.2414,0.0817,0.3232,1329.2129,0.204132,-425.4336,-425.423531,-425.422587,-425.468675,37.537,-2116.7233989441,-2130.8461164981,-2143.8870085361,-1962.480431726
gdb_30977,COC1=C(N)NC(=N)O1,2.42649,1.46077,0.95142,3.7155,70.61,-0.1771,0.0528,0.2299,1201.4714,0.124361,-471.205694,-471.196708,-471.195764,-471.23952,32.654,-1528.583058586,-1537.163616652,-1546.053536655,-1419.4303780721
gdb_22657,ON=C1COC(C1)C=O,3.07746,1.09958,1.07403,2.5952,68.29,-0.2484,-0.0325,0.2159,1176.0927,0.122657,-474.98568,-474.977203,-474.976258,-475.019488,30.607,-1551.3974032991,-1560.297990955,-1569.187283449,-1442.593617789
gdb_101378,OCC(O)C1CC2CN12,3.64424,0.99755,0.88105,2.5776,74.35,-0.244,0.0612,0.3052,1346.2725,0.171085,-440.224914,-440.215967,-440.215023,-440.258818,33.908,-1837.5095043401,-1849.670001251,-1860.931905274,-1702.2800598221
gdb_105905,CCC12N(C)C3C1OC23,2.24306,1.76177,1.21781,1.5233,78.52,-0.2205,0.0663,0.2867,1101.9685,0.169045,-403.032817,-403.024227,-403.023283,-403.065937,32.958,-1853.6427607301,-1866.0279058631,-1877.289809886,-1718.1773728281
gdb_118141,OCCC(O)C1CC1O,2.3081,0.95827,0.76825,1.5257,75.18,-0.2522,0.0722,0.3245,1531.0721,0.18035,-461.326544,-461.316013,-461.315069,-461.3627,38.252,-1913.2115625911,-1925.26663799,-1937.121538018,-1772.7618707021
gdb_65850,NC1(CNC(=O)C1)C#N,2.67394,1.27499,1.16877,4.3203,69.41,-0.2575,0.0084,0.266,1105.1432,0.125955,-434.116769,-434.108352,-434.107408,-434.149963,31.283,-1609.457673524,-1618.39591172,-1627.285831723,-1500.164430994
gdb_22055,CC(=NO)C#CC(=O)N,4.67219,0.62834,0.55575,3.5669,82.24,-0.2471,-0.0594,0.1877,1868.7284,0.109389,-453.909527,-453.899007,-453.898063,-453.947353,34.923,-1491.6823918411,-1498.412425866,-1506.709349864,-1392.033335132
gdb_77878,CC1C2C(O)C2(O)C1=O,2.07266,1.75852,1.21841,1.9151,70.18,-0.2404,-0.0163,0.2241,1063.9738,0.133725,-458.943856,-458.934843,-458.933899,-458.977323,33.563,-1673.7566382271,-1683.210061312,-1692.69297732,-1558.361498181
gdb_19057,OC1CC2CN3C2C13,3.51597,2.30324,2.08072,3.074,66.16,-0.2245,0.0659,0.2904,738.7105,0.144922,-363.815794,-363.809552,-363.808608,-363.845774,25.608,-1621.649545885,-1632.8417964091,-1642.325339926,-1506.7118599001
gdb_25375,c1c(oc(n1)C=O)C#N,6.34999,0.93228,0.81293,0.0961,71.69,-0.2895,-0.1117,0.1778,1258.1343,0.066224,-451.586993,-451.579815,-451.578871,-451.619252,24.838,-1289.9746438631,-1295.2476019901,-1301.172541968,-1213.574168095
gdb_12879,CC12COCC1C2O,2.77771,2.20807,1.78247,2.2284,66.85,-0.2334,0.0768,0.3103,839.2166,0.154942,-384.929778,-384.922396,-384.921451,-384.960891,28.9,-1705.1038503221,-1716.46929333,-1726.545205343,-1584.243734395
gdb_62942,CC1(C)C2OC2C1(C)O,1.87935,1.84028,1.50845,1.1995,77.47,-0.2446,0.0675,0.3121,1053.7577,0.179096,-424.193023,-424.183394,-424.18245,-424.226257,37.664,-1966.1017861651,-1978.7235021911,-1990.5784022191,-1824.07453665
gdb_90122,CC1OC23CN(CC2)C13,3.0582,1.56139,1.43178,0.889,79.31,-0.2198,0.0338,0.2537,1011.7803,0.172174,-403.001606,-402.994118,-402.993174,-403.033069,30.948,-1834.057577331,-1847.134237382,-1858.396141405,-1697.552407016
gdb_95121,CC1CCC2NC12C=O,2.45982,1.53989,1.12352,2.4992,80.01,-0.247,-0.0318,0.2151,1140.7332,0.171862,-403.160733,-403.152269,-403.151325,-403.193582,32.514,-1933.911201974,-1946.3754132411,-1957.637317264,-1798.2757591331
gdb_24324,c1cnc2c[nH]cc2n1,3.98128,1.73259,1.20723,2.9741,79.4,-0.2063,-0.0556,0.1507,938.1426,0.106097,-395.793087,-395.787209,-395.786265,-395.82313,24.174,-1543.362778063,-1552.1177836311,-1559.821711624,-1445.719240118
gdb_84799,CC1N=COC1C(N)=O,2.68002,1.47602,1.199,4.2736,68.7,-0.2444,0.0101,0.2545,1067.1478,0.13644,-455.190501,-455.18174,-455.180796,-455.224593,31.822,-1667.653485693,-1677.264413537,-1686.747329545,-1552.290348606
gdb_886,Cc1coc(=O)[nH]1,7.11928,2.15393,1.67086,5.1359,52.05,-0.2139,0.0278,0.2418,700.8791,0.090834,-360.574465,-360.568217,-360.567273,-360.604415,22.67,-1238.070864437,-1244.815331169,-1251.33452217,-1158.727371459
gdb_125081,Cc1cn[nH]c1C(=O)N,2.62118,1.53178,0.99209,2.613,73.89,-0.2449,-0.0322,0.2127,1141.9995,0.126198,-434.128192,-434.119694,-434.118749,-434.161873,30.955,-1616.625708831,-1625.513118798,-1634.402411292,-1507.638063184
gdb_100508,CCC(C)C(=O)C(C)=O,3.01838,0.92919,0.81747,0.3815,79.7,-0.2357,-0.0805,0.1552,1519.4468,0.17829,-424.27099,-424.259788,-424.258844,-424.308509,38.7,-2015.0267803681,-2026.6614247371,-2038.5163247651,-1875.6884069181
gdb_12734,CC1CC2COC12C,2.62475,2.16354,1.79143,1.5883,74.27,-0.2372,0.0746,0.3118,888.6096,0.176641,-348.984574,-348.976488,-348.975544,-349.016698,31.033,-1875.8220663351,-1888.5234760041,-1899.786007536,-1742.4814239071
gdb_120217,OCCN1C2CC1C=C2,3.4629,1.14402,1.05116,3.0419,80.01,-0.2235,0.0019,0.2255,1217.5868,0.172211,-403.078512,-403.070666,-403.069722,-403.111188,31.391,-1882.316784485,-1895.1687963141,-1906.430700337,-1746.572782587
gdb_123967,C1c2c(nn[nH]2)NC=N1,3.87653,1.64671,1.16576,1.7634,68.53,-0.21,-0.0068,0.2032,957.5529,0.105604,-429.054666,-429.048071,-429.047127,-429.085875,25.153,-1409.954992172,-1418.258818769,-1425.962746762,-1312.426915883
gdb_14600,C#CC#CCNC=O,9.23973,0.68308,0.67919,3.2393,77.97,-0.2501,-0.0284,0.2217,1568.1846,0.093698,-361.428938,-361.420424,-361.419479,-361.463186,29.148,-1379.579164009,-1385.791503109,-1392.902435097,-1294.06160998
gdb_51464,O=COC1C2OC=NC12,3.42337,1.32415,1.23383,4.0592,61.48,-0.263,-0.0104,0.2526,1008.6428,0.101296,-473.821418,-473.81424,-473.813296,-473.85376,26.01,-1448.6641398551,-1456.6027562141,-1464.306684207,-1352.311387923
gdb_121490,CCNC=[NH+]CC([O-])=O,6.41728,0.52597,0.50649,7.8035,80.26,-0.2304,0.0101,0.2404,2153.8174,0.158053,-456.38819,-456.377969,-456.377025,-456.425909,35.173,-1791.36249248,-1801.8343626721,-1812.50327069,-1664.904368764
gdb_74301,CC1=CC(O)(CC1)C=O,2.65623,1.14217,1.09862,3.6405,79.29,-0.2411,-0.0304,0.2106,1238.3082,0.157074,-423.054889,-423.045456,-423.044512,-423.08939,34.622,-1879.7640778731,-1890.731680175,-1901.400588193,-1751.902844033
gdb_24902,c1nc(oc(=O)n1)C#N,3.78056,1.32873,0.98318,2.4398,62.65,-0.3201,-0.1357,0.1843,1051.6111,0.054679,-467.652176,-467.645277,-467.644332,-467.684246,24.002,-1182.273391666,-1186.8322445511,-1192.1635610151,-1112.131690664
gdb_127635,CN1N=CC=C(C)C1=N,2.47561,1.7897,1.05228,1.3292,84.95,-0.2042,-0.0428,0.1615,1127.5037,0.149096,-398.151823,-398.143488,-398.142544,-398.184521,31.713,-1767.787606859,-1778.55503379,-1788.630945803,-1645.068181765
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_5741,c1cc(n2c1CC2)O,3.83626,2.18069,1.41977,0.8806,68.84,-0.1755,0.0612,0.2367,839.2757,0.12059,-362.657494,-362.650607,-362.649663,-362.688691,25.93,-1522.657491099,-1531.6678928301,-1539.965444337,-1421.854445339
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_25323,c1coc(c1C=O)C#N,2.29911,1.59895,0.94307,3.6825,71.99,-0.2712,-0.0918,0.1794,1115.7473,0.0781,-435.534643,-435.527337,-435.526393,-435.566974,25.929,-1405.7287190571,-1411.810536285,-1418.328472268,-1322.99604997
gdb_116089,CCN1CCOC(=N)C1,2.74163,1.19949,0.88613,3.2383,81.73,-0.2258,0.024,0.2498,1350.2772,0.183957,-420.41256,-420.40359,-420.402646,-420.446566,33.603,-1942.988119659,-1956.0227366071,-1967.877636635,-1801.085116926
gdb_66499,OC12C3C1C1=NC2C3O1,3.62173,1.95042,1.68431,2.6592,63.28,-0.2087,-0.0709,0.1377,790.127,0.098599,-436.503053,-436.496631,-436.495687,-436.533187,27.174,-1385.5630898331,-1393.976730505,-1401.680658498,-1288.0808217011
gdb_87308,CN1CC1(CC#C)C#N,1.88538,1.60533,1.06562,4.7694,78.87,-0.257,0.0169,0.2739,1174.2051,0.133388,-380.81213,-380.802676,-380.801732,-380.846491,34.307,-1703.5739833801,-1712.7513025051,-1722.234218513,-1588.8916935581
gdb_20496,CC#Cc1ccno1,9.19412,1.01572,0.91993,3.5934,75.18,-0.2383,-0.0377,0.2006,1207.1137,0.09532,-361.438662,-361.431204,-361.430259,-361.473714,25.364,-1385.6810615251,-1392.5560501291,-1399.666982117,-1300.6680247321
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_72489,CC12CCC(O1)OCC2,2.54623,1.77962,1.48294,2.0932,76.37,-0.2493,0.0772,0.3265,1002.7801,0.185319,-424.256565,-424.248992,-424.248048,-424.287983,31.417,-2005.9749630431,-2019.8868375731,-2031.741737601,-1862.8081571841
gdb_127938,CN=C1NN=CC(N)=N1,2.93424,1.38978,0.94887,4.1399,80.65,-0.2005,-0.0493,0.1513,1194.1836,0.125913,-430.263939,-430.255342,-430.254397,-430.297632,31.313,-1540.933063215,-1549.757722282,-1558.647014776,-1431.59275751
gdb_65567,CC1(COC1)OC2CC2,3.32537,1.03682,0.98297,2.147,78.58,-0.2446,0.077,0.3216,1317.7858,0.180899,-424.177846,-424.16866,-424.167716,-424.212481,34.495,-1956.578082072,-1969.477784585,-1981.332684613,-1815.429972666
gdb_82747,CC12OC3C(NC13)C2O,2.28887,2.20772,1.56114,1.6523,70.21,-0.2271,0.054,0.2811,912.3762,0.148795,-439.029008,-439.021644,-439.020699,-439.060289,29.959,-1714.9193461,-1726.29608427,-1736.371368774,-1591.4149072471
gdb_52005,C(C=O)OC(=O)NC=O,6.35383,0.65881,0.62846,4.2794,62.57,-0.2722,-0.0439,0.2283,1664.2518,0.097949,-511.018407,-511.009086,-511.008142,-511.055087,30.344,-1435.6006574931,-1442.193894556,-1449.897822549,-1341.714015931
gdb_496,C(CC#N)C=O,20.93178,1.40036,1.36378,2.4084,48.12,-0.274,-0.0464,0.2276,792.702,0.083388,-285.313674,-285.307112,-285.306168,-285.344659,21.004,-1114.946068529,-1120.604944691,-1126.531767196,-1045.635189443
gdb_8760,CN(C=N)C(=O)C=O,3.79042,1.54258,1.10395,0.5823,63.58,-0.2631,-0.0929,0.1702,999.9409,0.10595,-415.886557,-415.878131,-415.877187,-415.92053,28.363,-1381.116561059,-1388.271418677,-1395.975974179,-1288.176830578
gdb_113938,CCC1CC1CC1CC1,3.87779,0.69114,0.66676,0.1876,93.59,-0.2584,0.0897,0.3482,1856.2811,0.228694,-352.335314,-352.325085,-352.324141,-352.371503,38.24,-2328.057134982,-2343.8578116021,-2358.08469565,-2161.6542983621
gdb_30297,OC1CNC2=C1C=CO2,3.06863,1.58973,1.12931,1.2579,71.15,-0.1909,0.0268,0.2177,1037.7646,0.126792,-437.894912,-437.887555,-437.886611,-437.927035,28.489,-1631.11551915,-1640.719544395,-1649.609464398,-1521.510404647
gdb_40978,C1OC=NC11CC=CC1,3.90882,1.25591,1.25186,1.3107,76.57,-0.2432,0.0211,0.2643,1063.6881,0.150242,-401.974715,-401.967406,-401.966462,-402.007299,28.256,-1817.525852726,-1828.9377314,-1839.013643413,-1695.095081772
gdb_133640,C#CCOCC(F)(F)F,4.26963,0.69679,0.67513,2.7091,57.89,-0.2726,0.0173,0.2899,1580.8729,0.09435,-568.139842,-568.130595,-568.129651,-568.175567,31.639,-1370.3842746321,-1377.02457487,-1384.728502863,-1276.468140147
gdb_37645,C1C2C3C4C5C(C2N15)N34,3.26979,2.37181,2.10755,1.1635,71.57,-0.2141,0.0533,0.2674,747.7544,0.140772,-380.776947,-380.771821,-380.770877,-380.806055,23.279,-1681.4963342331,-1693.3895123101,-1702.872428318,-1563.5177396341
gdb_39755,C1OC11C2C3COC1C23,3.28624,1.67094,1.47409,2.1469,70.68,-0.2396,0.0795,0.3191,925.764,0.137332,-421.765959,-421.759332,-421.758388,-421.796849,27.018,-1698.8005224171,-1709.7518094851,-1719.234725493,-1582.04431535
gdb_91461,CC1OC2CC1(O)C=C2,2.4603,1.96175,1.44004,2.1401,74.8,-0.2369,0.0033,0.2402,965.8287,0.159948,-423.024036,-423.016311,-423.015367,-423.055517,31.803,-1860.4035426961,-1872.44293037,-1883.1118383881,-1730.6472316761
gdb_78619,CC12C3N1C(C2O)C3=O,2.6649,1.69576,1.32503,3.4523,69.3,-0.2472,-0.0126,0.2346,984.5978,0.123294,-437.845363,-437.837432,-437.836488,-437.87758,30.084,-1600.0230757091,-1609.266910788,-1618.156830791,-1490.4769470521
gdb_49684,O=CN1C2CCC(=O)C12,2.27961,1.73953,1.38179,4.9969,69.62,-0.2475,-0.0353,0.2122,980.8256,0.124764,-437.907187,-437.899558,-437.898613,-437.939676,28.357,-1638.8181921251,-1648.2515349221,-1657.140827416,-1529.442745916
gdb_9756,CCC1(C)COC=N1,3.57246,1.57148,1.48086,1.3446,71.3,-0.2466,0.0248,0.2714,963.6098,0.165717,-365.087818,-365.07951,-365.078565,-365.120764,30.726,-1792.0044341871,-1803.6773566051,-1814.346264623,-1665.5569781241
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_72974,CC12OCC1C2(N)C#N,2.67651,1.51178,1.23259,4.2827,73.55,-0.2482,0.017,0.2652,1051.2965,0.135351,-417.97285,-417.964241,-417.963297,-418.005577,32.675,-1667.7513770971,-1677.458313818,-1686.941229826,-1551.7877138971
gdb_116609,CCN=C1OCC11CN1,3.22575,1.01374,0.85401,0.996,81.05,-0.2466,0.0149,0.2615,1416.9536,0.159271,-419.174184,-419.165151,-419.164207,-419.209095,32.605,-1793.7476541891,-1804.965632582,-1815.6345406,-1665.783508873
gdb_110826,CC1(C)OC2C(CO)C12,3.38611,1.08755,0.98397,1.9504,78.61,-0.2364,0.0737,0.3101,1294.5912,0.180522,-424.18288,-424.17336,-424.172416,-424.216861,36.277,-1959.7369623781,-1972.427076885,-1984.281976913,-1818.178462086
gdb_112202,COC1CC(=O)C11CC1,2.57425,1.32738,0.97843,3.0824,78.27,-0.2366,-0.0192,0.2175,1242.4116,0.157195,-423.011897,-423.002777,-423.001833,-423.046205,33.358,-1852.786210945,-1863.950223564,-1874.619131582,-1724.8038678681
gdb_53746,C1C(CO1)C#CC(=O)N,5.05568,0.63587,0.58997,3.7573,76.78,-0.2559,-0.0242,0.2317,1808.5963,0.123187,-437.860705,-437.851035,-437.850091,-437.898812,32.081,-1609.650318787,-1617.8029157151,-1626.692835718,-1503.80021814
gdb_76725,OC1C(O)C1CNC=O,3.53968,0.87183,0.79952,5.302,69.92,-0.2409,0.0381,0.279,1435.1897,0.147051,-476.215001,-476.205623,-476.204679,-476.250168,33.94,-1694.9557747741,-1705.068082309,-1715.143994322,-1573.633812223
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_90981,CC1CC2C3OC2C13C,2.61305,1.81119,1.30479,2.0583,81.16,-0.2268,0.0781,0.3049,1043.8474,0.182968,-387.045301,-387.037342,-387.036398,-387.077246,32.408,-2010.08075443,-2023.7510379951,-2035.605938023,-1867.5006694861
gdb_128463,COC(C)C1=CN=NN1,3.82312,1.03311,0.86405,5.7422,74.36,-0.249,0.0025,0.2515,1336.5576,0.147596,-435.25358,-435.244517,-435.243573,-435.288679,31.967,-1694.9651874091,-1705.2751602791,-1715.351072292,-1573.4963877521
gdb_105918,CCC12C3C1C1C3CN21,3.23407,1.61952,1.39667,1.3995,81.14,-0.2155,0.0792,0.2947,1011.3912,0.172214,-365.923792,-365.916412,-365.915468,-365.955628,29.985,-1921.9044447681,-1935.0495033001,-1946.311407323,-1785.8893589821
gdb_17870,O=C1C2CC=CC1N2,3.3892,2.17311,2.02495,1.7161,66.0,-0.2298,-0.0088,0.221,744.2516,0.12133,-362.652784,-362.64667,-362.645726,-362.682842,24.344,-1519.7019237091,-1529.197389897,-1537.494941404,-1418.184145198
gdb_96439,OC1COCCC1C=O,2.8009,1.2338,1.01196,2.7144,71.66,-0.2399,-0.0231,0.2169,1199.5174,0.159857,-460.174203,-460.165664,-460.16472,-460.207887,32.04,-1817.9588339361,-1829.486801775,-1840.155709793,-1689.3289015711
gdb_132412,c1cnc(cc1F)C=O,3.84293,1.12622,0.87097,3.6415,70.06,-0.2604,-0.0789,0.1815,1188.6441,0.089534,-460.774434,-460.767413,-460.766468,-460.806377,25.848,-1459.29727986,-1466.446489897,-1473.556794376,-1369.7228801461
gdb_20411,c1c2c(no1)CCO2,4.93484,2.09629,1.50343,3.0356,59.29,-0.2284,-0.0118,0.2167,772.3807,0.097929,-398.577453,-398.571642,-398.570697,-398.607604,22.036,-1336.097810381,-1344.005678799,-1351.116610787,-1247.753328307
gdb_17806,NC(=O)C1C2CN1C2,4.51185,1.67017,1.49682,2.3579,65.0,-0.243,0.0276,0.2706,866.6455,0.132234,-379.869309,-379.862283,-379.861339,-379.900831,26.804,-1506.626518676,-1516.437621891,-1525.328169403,-1399.033825536
gdb_133123,COc1c(nccn1)F,2.64236,1.655,1.02419,2.4902,68.43,-0.2428,-0.0437,0.1991,1078.1631,0.101505,-478.017885,-478.010447,-478.009502,-478.050146,27.096,-1463.118182161,-1470.8936461801,-1478.596946664,-1366.749742504
gdb_50372,O=CN1CC2OCC=C12,4.61923,1.11153,0.94518,2.8034,75.93,-0.2298,-0.0223,0.2075,1193.135,0.125019,-437.861414,-437.853888,-437.852943,-437.893915,27.885,-1610.0952226681,-1619.593198892,-1628.482491386,-1500.727306567
gdb_2730,C(CCO)CCO,13.82238,0.71797,0.69728,2.6846,64.75,-0.2624,0.0775,0.34,1567.0372,0.170131,-348.046236,-348.036897,-348.035953,-348.080684,31.727,-1681.6877244781,-1692.7130576081,-1703.383220644,-1558.6765076991
gdb_63675,CC1(O)CC1OCC#C,2.40121,1.23894,0.99912,0.6275,77.09,-0.2393,0.0307,0.27,1255.7074,0.154909,-422.957513,-422.947435,-422.946491,-422.992738,37.204,-1818.6597614891,-1829.2226204861,-1839.891528504,-1691.252844165
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_20430,c1nc(no1)N2CC2,6.32925,1.58971,1.34143,1.7532,59.97,-0.247,-0.0192,0.2279,865.2679,0.097326,-394.745974,-394.739716,-394.738772,-394.77695,22.581,-1280.971144731,-1288.597889117,-1295.709448614,-1192.784167416
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_42686,O=C1C2C3CN2CC1C3,3.01017,1.74052,1.72703,3.0317,73.95,-0.2212,-0.0255,0.1957,889.1602,0.151782,-401.943026,-401.93677,-401.935826,-401.97341,26.434,-1797.640720025,-1809.713365676,-1819.789277689,-1673.829429271
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_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_70773,CC12NC3(C#N)C1NC23,3.85741,1.34834,1.13812,3.5575,75.07,-0.2491,-0.0034,0.2457,1062.6736,0.124873,-396.8307,-396.823135,-396.822191,-396.862594,29.18,-1566.622654166,-1576.096157539,-1584.986077542,-1456.769673608
gdb_49461,O=CC1C2CC(=O)NC12,2.90393,1.25266,1.12098,3.8934,69.98,-0.2463,-0.0321,0.2142,1110.1377,0.125183,-437.92221,-437.914549,-437.913605,-437.954864,28.88,-1648.2452598321,-1657.6585223411,-1666.548442344,-1538.973352608
gdb_22762,CC1CC(C#N)C1=NO,2.0748,1.4513,0.9897,4.0671,76.83,-0.2637,-0.0181,0.2456,1218.3194,0.134642,-417.971095,-417.96192,-417.960976,-418.005662,33.068,-1666.650098802,-1676.0018654291,-1685.4847814371,-1551.841052162
gdb_32355,COc1c[nH]c(=O)nc1,5.07606,1.04364,0.87047,6.851,72.59,-0.2175,-0.0574,0.1602,1257.1264,0.114021,-453.99104,-453.983293,-453.982349,-454.023696,28.609,-1542.832532958,-1551.3026494401,-1559.5995734381,-1439.939254719
gdb_65905,C#CC(=O)C1(CCC1)O,2.94979,1.30047,1.10556,2.5453,75.6,-0.2525,-0.0673,0.1852,1136.4536,0.133043,-421.790044,-421.780884,-421.77994,-421.824283,33.872,-1713.9140766821,-1723.2758834531,-1732.758799461,-1599.259397256
gdb_84302,CC1C=CC(=O)C1C#N,2.08456,1.86634,1.07574,6.0112,75.55,-0.2623,-0.0683,0.194,1088.5571,0.12453,-400.799211,-400.790977,-400.790033,-400.832657,30.169,-1707.7381331041,-1716.7924604651,-1725.682380468,-1599.21923668
gdb_100931,CCC(C)C(CC)CO,2.19657,0.94658,0.70761,1.4497,92.75,-0.2632,0.0769,0.3401,1726.6629,0.250089,-390.695348,-390.683364,-390.68242,-390.732709,43.879,-2416.9632376111,-2433.4391139151,-2448.851989973,-2237.6688560951
gdb_111711,CNC1C2CNC12C#N,2.99603,1.205,1.01125,4.4555,78.77,-0.2251,0.0023,0.2273,1218.3147,0.148861,-398.077339,-398.068726,-398.067782,-398.110722,32.005,-1721.048226503,-1731.6412059321,-1741.717117945,-1598.758645074
gdb_1942,O=C1CC(O1)C#N,8.31485,1.70163,1.60861,3.6205,48.21,-0.3048,-0.0226,0.2823,716.9356,0.066943,-359.342366,-359.336482,-359.335537,-359.372435,20.402,-1092.7692729601,-1097.96504748,-1103.297618962,-1026.8714153251
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_38208,C1C2CC11N=COCC21,3.31524,1.73972,1.41372,2.138,76.29,-0.2426,0.0182,0.2608,940.481,0.151499,-401.898813,-401.892416,-401.891471,-401.929401,26.844,-1769.8966646081,-1781.8808314901,-1791.956115994,-1646.21338569
gdb_59333,CC(C)C1CC(C)(C)O1,2.94091,1.05071,0.9507,1.4297,89.0,-0.2378,0.0778,0.3156,1430.1077,0.22642,-389.500094,-389.489376,-389.488431,-389.535407,40.664,-2294.7822152391,-2310.2754124491,-2324.501668988,-2127.5736570631
gdb_104115,CCC1(C)CCC(=O)N1,2.43325,1.22755,1.0801,3.9666,82.39,-0.2349,0.0383,0.2731,1270.1001,0.194439,-404.414061,-404.404507,-404.403563,-404.448302,36.47,-2092.5341820121,-2106.0915139571,-2118.53940999,-1944.4012699271
gdb_1360,CC1C(C)C1(C)O,3.01164,2.26872,1.94217,1.3601,67.7,-0.2379,0.0772,0.3152,813.2486,0.169222,-310.91227,-310.903513,-310.902569,-310.944426,32.405,-1734.298706547,-1745.689877424,-1756.36004046,-1610.1052628121
gdb_54051,CC(=O)N(CC#C)C=N,1.84605,1.54925,0.9497,1.7601,77.73,-0.2551,-0.0169,0.2382,1243.3139,0.133941,-418.004985,-417.995364,-417.99442,-418.039876,34.474,-1687.916378812,-1696.988276425,-1706.471192433,-1573.310645088
gdb_120657,CCCN1CC12COC2,4.23066,0.77269,0.72247,1.9363,83.77,-0.2342,0.0697,0.3038,1661.2617,0.193074,-404.295358,-404.285735,-404.284791,-404.33057,35.093,-2018.0469811851,-2031.5610150091,-2044.008911042,-1870.5233803391
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_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_115332,CC1COC(CO)C1C,3.14316,1.07377,0.89915,2.8212,81.17,-0.2452,0.0714,0.3166,1381.2528,0.20582,-425.434551,-425.424625,-425.423681,-425.469326,37.12,-2117.3201600031,-2131.532611344,-2144.573503382,-1962.8889400851
gdb_14863,CCN1CCC1C=O,3.4212,1.31783,1.02425,2.8744,73.58,-0.2264,-0.0276,0.1988,1172.3435,0.164177,-365.049089,-365.040373,-365.039429,-365.082965,30.97,-1767.701638126,-1779.118536872,-1789.788072399,-1641.837765433
gdb_9722,CC1(CCCN1)C#N,2.88833,1.83489,1.598,4.7616,70.99,-0.2496,0.0338,0.2834,910.3853,0.155569,-344.005794,-343.99779,-343.996846,-344.038711,29.775,-1728.60531739,-1739.5804498001,-1749.656989322,-1608.773061205
gdb_103949,COC1(C)CC2(CN2)C1,3.58375,1.02204,0.95859,2.5106,83.06,-0.2395,0.0799,0.3195,1345.6976,0.192638,-404.30381,-404.294272,-404.293328,-404.33793,36.491,-2023.3506872531,-2036.9180593421,-2049.365955375,-1875.141846579
gdb_108695,C1C(=C(CO1)C=O)CO,2.19655,1.30693,0.85878,2.3477,74.9,-0.2482,-0.0699,0.1783,1296.4686,0.134734,-458.967197,-458.958101,-458.957156,-459.002146,31.523,-1688.4033257961,-1697.8046656341,-1707.286954133,-1573.938154088
gdb_86114,CC1=CCC(=O)C(O)C1,2.775,1.30794,0.9422,2.9401,77.96,-0.247,-0.0257,0.2213,1250.1989,0.158846,-423.070158,-423.061443,-423.060499,-423.103498,33.234,-1889.3455127941,-1900.7636665581,-1911.432574576,-1760.7557410051
gdb_8944,CC(CO)C(C)CO,3.04633,1.15254,0.89077,1.656,74.68,-0.2577,0.077,0.3347,1328.4935,0.198006,-387.33273,-387.322235,-387.32129,-387.368075,37.807,-1957.2746170621,-1970.240835529,-1982.688731562,-1812.328195679
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_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_46939,O=C1CCC2CC3C2N13,2.55282,2.05877,1.54729,3.9243,74.07,-0.2394,0.0026,0.2419,910.9619,0.150786,-401.94598,-401.939232,-401.938287,-401.976971,27.561,-1799.4943816111,-1811.2582928341,-1821.333577338,-1676.06398882
gdb_37782,C1C2C3C=CCOC1C23,2.62585,2.02431,1.47177,1.4685,79.25,-0.2363,0.0076,0.2439,940.1668,0.162463,-385.856586,-385.849784,-385.84884,-385.887369,28.528,-1892.0030134091,-1904.6222193991,-1915.291127417,-1762.0647247791
gdb_117890,CCCC(O)C#CCO,4.07393,0.52207,0.48295,1.507,85.49,-0.2593,0.0277,0.287,2300.993,0.179474,-424.19147,-424.179996,-424.179052,-424.229998,39.481,-1965.1272646881,-1976.5912266091,-1988.4461266371,-1826.4220478191
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_65838,CC1(COC(=N)N1)C#N,2.66809,1.3433,1.21182,4.0525,70.96,-0.2528,0.0078,0.2606,1088.835,0.125228,-434.10104,-434.092738,-434.091794,-434.133962,30.936,-1599.5875844631,-1608.597986194,-1617.487906197,-1490.123659485
gdb_125605,Cc1c(c([nH]n1)C#N)N,3.39627,1.27573,0.93368,3.1354,77.79,-0.2188,-0.0297,0.1891,1184.8876,0.114066,-413.03024,-413.021535,-413.020591,-413.063576,31.443,-1543.231628682,-1551.100591542,-1559.39751554,-1440.660890069
gdb_68406,CC12CC(CC1(C)C)O2,2.14093,1.79255,1.52104,1.5368,84.08,-0.2381,0.0795,0.3176,1058.7159,0.205227,-388.289573,-388.280584,-388.27964,-388.322144,36.445,-2163.0210129641,-2177.8220677471,-2190.862959785,-2007.4627868821
gdb_125148,Cc1c(onc1O)C#C,3.34502,1.29854,0.94086,2.1365,75.38,-0.2423,-0.0395,0.2028,1161.4493,0.099369,-436.658231,-436.649843,-436.648899,-436.691318,30.652,-1482.938681435,-1490.118639413,-1497.822567406,-1387.3094473801
gdb_65885,CC1(CCO1)C#CC#N,3.80097,0.80431,0.74106,5.3023,84.04,-0.2738,-0.0502,0.2237,1519.9433,0.123157,-400.71917,-400.710233,-400.709288,-400.753648,31.723,-1657.5116852351,-1666.1248737691,-1675.014166263,-1549.640378099
gdb_127444,Cc1ncc(=O)n(n1)C,3.20739,1.44835,1.01028,2.2393,76.39,-0.2404,-0.0756,0.1648,1140.1075,0.124465,-434.106452,-434.098067,-434.097123,-434.139733,30.178,-1602.983663171,-1611.941981655,-1620.831901658,-1493.745013924
gdb_24767,c1nc2c(o1)C(=O)C=C2,3.5256,1.72167,1.15678,1.735,66.65,-0.2381,-0.1052,0.1329,940.9672,0.079862,-435.513264,-435.507105,-435.506161,-435.543986,23.443,-1392.3132041461,-1399.1147741971,-1405.63271018,-1308.5708730781
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_107950,CCC12OC3C1C=CC23,3.03094,1.51669,1.32891,1.6219,78.88,-0.2261,-0.0035,0.2226,1045.8158,0.159086,-385.823128,-385.815458,-385.814514,-385.855216,30.694,-1871.007817287,-1883.082345465,-1893.751253483,-1741.888427902
gdb_88085,CC1OC11COC2CC12,3.41116,1.26145,1.1545,2.1986,74.84,-0.2314,0.0803,0.3117,1139.9477,0.158832,-422.994569,-422.986453,-422.985509,-423.027183,31.456,-1841.9127349931,-1853.706766648,-1864.375674666,-1712.86739167
gdb_63195,CC1(C)N=C2OC3C2C13,3.27606,1.57837,1.48108,3.5262,76.46,-0.2154,-0.0534,0.1619,966.0021,0.144942,-401.817725,-401.809843,-401.808899,-401.849439,31.783,-1719.013214816,-1730.065530833,-1740.141442846,-1596.036511032
gdb_79421,OC1C2C3CC2(O3)C1=O,2.69175,1.72522,1.30586,2.6907,67.41,-0.2461,-0.0438,0.2023,955.5893,0.110576,-457.612106,-457.604636,-457.603692,-457.644021,28.826,-1465.9231473911,-1474.5677113751,-1482.864635373,-1362.925075149
gdb_91319,CC1(O)CN2CC(O)C12,2.47836,1.55886,1.22861,2.2171,74.55,-0.2103,0.0532,0.2635,1088.5536,0.169734,-440.227442,-440.218471,-440.217527,-440.260734,34.814,-1839.095847092,-1851.241283787,-1862.50318781,-1703.482367066
gdb_52494,CC#CC#CCC(C)O,6.23353,0.4697,0.44806,1.6193,100.1,-0.2274,-0.0015,0.226,2431.3951,0.155969,-385.855466,-385.844402,-385.843458,-385.893634,37.952,-1891.300203329,-1901.2449659611,-1911.913873979,-1765.9960686641
gdb_110800,CCC1C2C(CN12)C#N,4.81013,0.88132,0.8767,4.4984,80.29,-0.2486,0.023,0.2716,1389.5413,0.159797,-382.038044,-382.029379,-382.028435,-382.071747,32.21,-1844.9944316921,-1856.4439609061,-1867.112868924,-1716.5282791761
gdb_30490,CN=C1NC=NC(O)=N1,3.10799,1.36821,0.9556,3.6946,74.09,-0.2201,-0.0432,0.1769,1168.0376,0.11512,-450.181533,-450.173666,-450.172722,-450.214461,28.66,-1501.493495056,-1509.8876829491,-1518.184606947,-1398.410709099
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_11945,OC12CC1(NC2)C=O,3.15166,1.99596,1.54213,2.1469,64.81,-0.215,-0.0282,0.1868,840.1251,0.117721,-399.753392,-399.745829,-399.744885,-399.785127,28.083,-1446.1584964181,-1454.7440745561,-1463.041626063,-1345.4370268281
gdb_72464,CC12COC(O1)C=CC2,2.55756,1.95837,1.49894,1.8615,74.32,-0.2409,0.0088,0.2498,952.8844,0.161041,-423.04401,-423.036658,-423.035714,-423.075299,30.035,-1872.9374074621,-1885.210855993,-1895.879764011,-1743.060614714
gdb_111509,COC1C2NC2CC1C,2.43556,1.48456,1.14626,2.5497,82.0,-0.23,0.0701,0.3001,1182.0642,0.19521,-404.324279,-404.315279,-404.314335,-404.357893,34.414,-2036.195168974,-2050.100140905,-2062.548036938,-1887.6688087461
gdb_2607,C#CC#CCC#N,12.30541,1.01248,0.94092,3.5663,67.34,-0.2648,-0.0359,0.2289,1108.4508,0.065207,-284.993731,-284.986669,-284.985725,-285.025025,24.221,-1147.3493782711,-1151.8072022071,-1157.140401198,-1082.7322665051
gdb_79314,OC1C2C3OC1C23C#C,4.13526,1.23609,1.14672,1.4651,72.86,-0.2387,0.021,0.2597,1062.581,0.111894,-420.522845,-420.515556,-420.514612,-420.554449,29.024,-1546.5869193051,-1555.3456899271,-1563.642613925,-1443.649715436
gdb_105903,CCC12N(C)C3C1CC23,2.20919,1.76771,1.22544,1.0058,86.48,-0.2075,0.0882,0.2958,1134.0912,0.193697,-367.122544,-367.113855,-367.112911,-367.155591,34.074,-2046.280493622,-2060.3812483611,-2072.829144394,-1897.654359463
gdb_67182,OC12C3CC(=O)C1OC23,2.86459,1.5578,1.50286,3.373,64.2,-0.2414,-0.0275,0.2139,928.7997,0.112658,-457.730124,-457.723184,-457.722239,-457.7614,27.626,-1539.9805045531,-1548.9576483071,-1557.2539447961,-1436.5814540601
gdb_6446,CN1CC(C1)(C#N)N,3.79876,1.43914,1.25653,2.301,70.08,-0.226,0.0261,0.252,1012.8633,0.142225,-360.020447,-360.012096,-360.011152,-360.05302,30.586,-1589.196035423,-1599.064241957,-1608.547785474,-1475.525290109
gdb_98705,CNC(=O)C1CC1C#C,2.2918,1.33138,0.94332,3.3299,80.1,-0.2365,0.0147,0.2512,1265.6785,0.145953,-401.934411,-401.924621,-401.923677,-401.970196,34.922,-1792.23472999,-1802.089758835,-1812.165670848,-1671.812615345
gdb_13045,N=C1OCC1NC=O,4.68386,1.37542,1.12297,1.6399,60.24,-0.2655,0.0058,0.2713,997.1879,0.107614,-415.874888,-415.867282,-415.866338,-415.908444,26.267,-1373.794158538,-1381.463573536,-1389.168129038,-1280.592756804
gdb_39783,C1OC11C2NC1C1OC21,3.05738,1.91214,1.54631,2.7054,67.06,-0.241,0.0624,0.3034,873.5464,0.125644,-437.778892,-437.772561,-437.771616,-437.809315,26.295,-1558.31192497,-1568.5597744491,-1577.449066943,-1447.640045167
gdb_55169,CC(=O)C1CC2COC12,2.79691,1.43747,1.26249,2.857,74.63,-0.2383,-0.0074,0.231,1081.6112,0.158503,-423.011402,-423.002888,-423.001944,-423.045358,31.459,-1852.47559399,-1864.019877063,-1874.688785081,-1724.2723677451
gdb_40532,C1CC1C1=CC2OC2C1,4.46803,1.03775,0.967,2.1713,82.36,-0.2226,0.0064,0.229,1266.5143,0.160263,-385.866454,-385.858785,-385.857841,-385.899025,30.28,-1898.195272221,-1910.2704279081,-1920.939335926,-1769.3789696831
gdb_9526,CCC1(O)CNC1=O,2.81067,1.85429,1.54167,2.4573,64.6,-0.2427,0.0252,0.2678,910.8667,0.141114,-401.021929,-401.013271,-401.012326,-401.054927,31.259,-1614.3252608371,-1624.000822108,-1633.483738116,-1501.025373342
gdb_15798,OC(CC=O)C1CC1,5.41469,1.01414,0.97337,2.8298,68.8,-0.2501,-0.0211,0.229,1223.0009,0.151691,-384.931493,-384.922663,-384.921719,-384.965662,31.518,-1706.180028257,-1716.6368382331,-1726.713377755,-1587.237579834
gdb_103578,CC1(CO)CC(=O)C=C1,3.30072,1.06289,1.02302,3.7937,78.28,-0.2352,-0.042,0.1932,1243.7823,0.158258,-423.061016,-423.051908,-423.050964,-423.095127,34.086,-1883.6088255161,-1894.7803682431,-1905.449276261,-1755.502863166
gdb_68695,CC12CC(=O)C1(N2)C#C,2.01736,1.81546,1.14408,2.7307,78.56,-0.2463,-0.027,0.2193,1087.7146,0.122086,-400.696872,-400.688317,-400.687373,-400.729923,32.261,-1643.5194895531,-1652.372386525,-1661.262306528,-1534.752727074
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_40642,C1CC1C1C2CCOC12,3.34114,1.13298,1.09254,1.3979,82.49,-0.229,0.0847,0.3137,1235.812,0.184398,-387.059648,-387.051584,-387.05064,-387.092923,31.421,-2019.083626053,-2032.6880211731,-2044.542921201,-1877.3381280791
gdb_60803,CC(C(O)C=O)C(N)=O,2.89018,1.10368,0.84025,1.5773,69.8,-0.2467,-0.0519,0.1947,1323.052,0.145658,-476.267235,-476.257487,-476.256543,-476.302555,35.374,-1727.7330798801,-1737.613209085,-1747.689121098,-1606.507126206
gdb_33997,C#CC12CN1CC=CC2,3.35836,1.36073,1.14363,1.5912,83.81,-0.2303,0.0163,0.2467,1104.2706,0.147913,-364.758622,-364.750662,-364.749718,-364.790852,31.513,-1818.601403152,-1829.605400976,-1839.681312989,-1696.204517684
gdb_117578,COCC(C#N)N1CC1,2.93711,1.06845,0.8868,2.2713,76.33,-0.2593,0.0192,0.2785,1357.8039,0.157775,-419.167096,-419.15716,-419.156216,-419.203119,34.287,-1789.2998703971,-1799.951208163,-1810.620116181,-1662.0335150891
gdb_2171,OC1CNCC1=O,3.8518,2.93944,1.77902,2.1857,53.0,-0.234,-0.0338,0.2002,682.0474,0.114535,-361.721849,-361.715404,-361.71446,-361.752165,23.983,-1330.213030979,-1338.610983926,-1346.316166937,-1237.728244523
gdb_113679,CNC(=O)C1CC1CO,3.49848,0.83798,0.77208,3.805,78.29,-0.245,0.0263,0.2713,1548.621,0.17023,-440.301232,-440.290971,-440.290027,-440.337404,36.247,-1885.3997362021,-1896.735686287,-1907.99759031,-1751.593482096
gdb_124462,CC(C)(C)n1nnnn1,3.19026,1.32265,1.18076,5.2298,72.62,-0.3114,-0.0376,0.2737,1109.6355,0.146383,-431.412043,-431.403233,-431.402289,-431.446105,32.291,-1633.527036237,-1643.995141375,-1654.071053388,-1511.047319581
gdb_53392,CC#CC1NCC11CO1,2.93708,1.00276,0.81736,0.9639,81.79,-0.2356,0.0345,0.2701,1442.7636,0.146109,-401.871616,-401.86228,-401.861336,-401.908497,32.952,-1752.8303023351,-1762.9702202661,-1773.046132279,-1633.095937554
gdb_39315,C1C2COC3COC3C12,2.85832,1.80566,1.34977,2.0053,74.2,-0.2451,0.0756,0.3207,981.1324,0.162042,-422.995057,-422.988044,-422.9871,-423.026439,28.374,-1842.218959385,-1854.705133467,-1865.374041485,-1712.400524974
gdb_35743,N#CC1CC2(CO2)CO1,3.00399,1.31363,1.15525,5.0108,68.19,-0.2812,0.0126,0.2938,1085.2934,0.124465,-437.872291,-437.864408,-437.863464,-437.905575,28.995,-1616.9206380611,-1626.1945935721,-1635.084513575,-1508.044061507
gdb_60221,CC(C)CC1CC=CC1,3.63522,0.79543,0.76891,0.127,93.95,-0.2335,0.0313,0.2648,1658.0413,0.229081,-352.381013,-352.37101,-352.370066,-352.416458,37.906,-2356.733668773,-2372.6761624271,-2386.903046475,-2189.863965457
gdb_77444,CC12OC(=O)C1(N)C2O,2.42192,1.55898,1.24001,3.4464,65.79,-0.2488,0.0012,0.25,1042.1083,0.123015,-475.014851,-475.006231,-475.005287,-475.047701,32.382,-1569.7024683381,-1578.513322207,-1587.4032422101,-1460.297529206
gdb_85210,CC1NC(=O)C1NC=O,2.61862,1.28909,0.96717,2.4647,70.34,-0.2623,0.013,0.2753,1201.9478,0.135647,-455.193646,-455.184539,-455.183595,-455.22822,32.355,-1669.627001498,-1679.020811228,-1688.503727236,-1554.566323749
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_24016,N#CC1CC2=CN=CN12,4.16431,1.25965,1.0497,3.3962,73.27,-0.237,-0.0124,0.2246,1078.871,0.103746,-395.734482,-395.727539,-395.726595,-395.766464,25.618,-1506.5876131181,-1514.674321601,-1522.378249594,-1410.160815124
gdb_70574,CC12CN1CCC1OC21,2.48886,1.80766,1.33053,1.1566,77.9,-0.2263,0.0711,0.2974,1032.0051,0.172301,-403.114616,-403.106845,-403.1059,-403.146364,31.482,-1904.9723694211,-1917.8714444251,-1929.132720939,-1768.646039171
gdb_44378,O=C1CN2CC3C(N1)C23,3.40921,1.6513,1.384,3.738,71.38,-0.2115,0.0276,0.239,939.2774,0.139361,-417.996894,-417.990221,-417.989277,-418.027863,27.326,-1682.839203493,-1693.760997638,-1703.243913646,-1565.7723794711
gdb_126752,CCn1cnoc1=NC,2.11762,1.61604,0.98684,3.5546,76.6,-0.2132,0.0052,0.2183,1220.9589,0.147074,-435.257581,-435.248246,-435.247302,-435.292936,32.407,-1697.475850918,-1707.61514134,-1717.691053353,-1576.167693565
gdb_40885,C1CC2(O1)C1CC2CC1,3.21383,1.53821,1.36658,1.5041,81.51,-0.2346,0.0879,0.3225,1039.36,0.185446,-387.069964,-387.062594,-387.06165,-387.101704,30.064,-2025.5570088971,-2039.596895263,-2051.451795291,-1882.848284608
gdb_48243,O=CC(C=O)C1CCO1,2.18008,1.37576,1.00026,1.5111,69.17,-0.2543,-0.0542,0.2001,1200.1981,0.133084,-458.949459,-458.940188,-458.939244,-458.985931,31.297,-1677.2725711541,-1686.564096917,-1696.047012925,-1563.763095653
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_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_32826,[NH3+]CCC1=C([O-])OC=C1,3.17055,1.27232,0.94265,4.4805,74.69,-0.1737,0.0497,0.2234,1222.8628,0.149557,-439.115702,-439.107593,-439.106649,-439.148717,31.217,-1769.3206113461,-1780.2298553111,-1790.3057673241,-1646.9042730991
gdb_1404,OC(CC#N)C#N,7.32477,1.45405,1.2636,1.4164,51.65,-0.3262,-0.0167,0.3095,852.7824,0.077649,-339.450173,-339.442938,-339.441994,-339.481796,24.36,-1148.148197228,-1153.384759833,-1159.310954829,-1076.487924446
gdb_116425,OCC1COCCC1=O,2.88056,1.27852,0.94903,2.6706,71.53,-0.2514,-0.0327,0.2187,1227.7292,0.160416,-460.183728,-460.175325,-460.174381,-460.216946,31.823,-1823.9358571611,-1835.549166224,-1846.218074242,-1695.0135056021
gdb_120754,CCCC1NC1C1CN1,3.22339,0.84658,0.751,2.7402,86.54,-0.2321,0.0691,0.3012,1633.1012,0.206747,-384.423761,-384.413987,-384.413043,-384.459265,36.079,-2086.350080817,-2100.6579135261,-2113.698805564,-1932.2721484661
gdb_100486,CCC(C)C#CCC#N,4.65854,0.56205,0.51827,4.2076,89.11,-0.2658,0.0217,0.2875,2120.9432,0.168759,-366.008509,-365.997666,-365.996722,-366.047032,37.409,-1975.0651247211,-1986.0371195861,-1997.299023609,-1843.2461916181
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_74041,CC1=C2CCCC2CC1,2.57908,1.49508,1.01008,0.2143,93.13,-0.2129,0.032,0.2449,1255.1456,0.20823,-351.196235,-351.187674,-351.18673,-351.229269,33.659,-2241.126430685,-2256.1966868291,-2269.237578867,-2086.114764942
gdb_17744,CC12CC3C4C(C14)C23,3.76934,2.51794,2.06943,0.1229,74.03,-0.2347,0.0942,0.3289,741.366,0.155268,-310.600649,-310.594535,-310.59359,-310.630282,26.06,-1771.924146187,-1784.0865256251,-1794.162437638,-1650.6473642841
gdb_15523,CC1=C(CCN1)C=O,3.06038,1.8051,1.16419,5.5144,76.78,-0.2029,-0.0253,0.1776,1009.2036,0.142827,-363.900517,-363.892472,-363.891528,-363.933003,29.137,-1674.813990892,-1684.8748426891,-1694.358386206,-1561.4488424611
gdb_89753,OC1CC2(CC2)C11CC1,2.41578,1.52793,1.1332,1.3596,82.81,-0.2494,0.0783,0.3277,1156.6424,0.181934,-387.048057,-387.039326,-387.038382,-387.081296,34.611,-2011.810169234,-2024.9960158511,-2036.850915879,-1870.042080936
gdb_3126,O=CC12CCC1O2,6.38359,2.15812,1.87549,3.8186,55.65,-0.258,-0.0428,0.2152,677.1994,0.100675,-344.418857,-344.412632,-344.411687,-344.449038,22.479,-1289.029615309,-1296.677695001,-1303.789254498,-1203.453702943
gdb_108248,CC12CNC1(CO)CO2,2.56196,1.31514,1.29557,1.2307,74.42,-0.2314,0.0539,0.2853,1123.2699,0.170677,-440.238141,-440.229192,-440.228248,-440.271837,33.819,-1845.809565883,-1857.9688077761,-1869.230711799,-1710.449599493
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_47956,O=CC#CC(=O)C1CO1,2.9744,0.85897,0.7139,3.925,71.62,-0.282,-0.0867,0.1953,1496.2859,0.08589,-456.515184,-456.506225,-456.505281,-456.55087,29.312,-1405.4463400071,-1411.379437602,-1418.4903695901,-1318.185565976
gdb_72496,CC12COC(COC1)O2,2.58127,1.86836,1.52001,1.3868,69.93,-0.2408,0.0846,0.3254,953.138,0.161019,-460.171794,-460.164341,-460.163397,-460.203228,29.897,-1816.4471647551,-1828.656607368,-1839.325515386,-1686.4053371401
gdb_63962,CC1(C)OC2CCC2=C1,3.43076,1.24253,1.20203,1.2735,85.91,-0.2257,0.011,0.2366,1170.8338,0.181771,-387.074992,-387.066382,-387.065438,-387.107732,34.181,-2028.7121241491,-2041.973899355,-2053.828799383,-1886.63090886
gdb_93471,NC1COC(=O)NC1=N,2.51838,1.57297,1.14733,1.8645,67.92,-0.2566,-0.0137,0.2429,1059.0527,0.127252,-471.254756,-471.246793,-471.245849,-471.287479,29.905,-1559.369905144,-1568.592404917,-1577.48232492,-1449.5250822031
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_29121,CC1=CC(N)=COC1=N,2.99726,1.38698,0.9552,3.8068,83.02,-0.1892,-0.0357,0.1534,1198.4759,0.136855,-418.042463,-418.034034,-418.033089,-418.075184,32.306,-1711.434161114,-1721.2540494551,-1730.7363379541,-1595.46673286
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_78815,CC1C2C3C(C#C)C1N23,2.67006,1.67459,1.2508,1.3529,80.3,-0.2497,0.036,0.2857,1035.5529,0.147862,-364.717989,-364.710175,-364.709231,-364.750038,30.857,-1793.103829955,-1804.1994440931,-1814.275356106,-1670.5933653581
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_2834,CCC1OC1C#N,5.19738,1.72203,1.44657,3.7059,58.51,-0.2968,-0.0028,0.2941,842.0586,0.112511,-324.570042,-324.562758,-324.561814,-324.601728,25.356,-1371.628624979,-1379.500725384,-1387.205908395,-1280.259549525
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_101274,CCC(C)N1CC1C#C,2.52166,1.1213,0.93895,0.7993,89.45,-0.2281,0.0344,0.2625,1374.5326,0.19145,-367.154905,-367.144596,-367.143652,-367.189967,38.618,-2066.587312371,-2079.67150253,-2092.119398563,-1919.2256088471
gdb_52636,CC#CC(C)C#CC#C,2.69293,0.68376,0.56246,1.2481,100.0,-0.2409,-0.0126,0.2283,1946.4502,0.13195,-347.478871,-347.468129,-347.467185,-347.516778,36.96,-1792.0019241511,-1800.3722667021,-1809.85518271,-1680.160995081
gdb_26154,CC([NH3+])C1=C([O-])OC=N1,1.9082,1.24551,0.76013,1.0046,77.47,-0.2483,-0.0688,0.1795,1469.2028,0.132473,-455.191844,-455.181095,-455.180151,-455.228662,36.125,-1668.4962302801,-1676.8596702321,-1686.3425862401,-1554.8436827271
gdb_57010,NC(C#N)C1CN=CO1,2.59866,1.4235,1.19878,3.3972,68.1,-0.2635,0.0075,0.271,1068.1559,0.126136,-434.08179,-434.07346,-434.072516,-434.115449,29.864,-1587.508036213,-1596.500867692,-1605.390787695,-1478.506585368
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_65370,OC1(CC1C1CN1)C#N,3.35725,0.95109,0.92737,2.2268,75.1,-0.2492,0.0091,0.2584,1318.2213,0.135505,-417.966766,-417.957986,-417.957042,-418.000671,32.407,-1663.9336123411,-1673.533245023,-1683.016161031,-1548.7091547431
gdb_29587,OC1=CNC=C1C1CO1,2.98671,1.30633,0.96312,1.6901,72.01,-0.1948,0.0358,0.2306,1176.865,0.124609,-437.885268,-437.876939,-437.875995,-437.918793,30.674,-1625.063822354,-1634.057908851,-1642.947828854,-1516.338475469
gdb_73403,CC12OCC3C1COC23,2.67533,2.00368,1.51281,1.2947,73.88,-0.2175,0.0931,0.3106,931.3176,0.161079,-423.00814,-423.001066,-423.000122,-423.039155,29.097,-1850.4286596321,-1862.8765556651,-1873.545463683,-1720.379929418
gdb_68085,CC12CC(O)(C=C1)C2=O,2.61179,1.65292,1.37052,1.8794,73.47,-0.2376,-0.0015,0.2361,999.1739,0.13412,-421.817341,-421.808929,-421.807985,-421.849923,32.263,-1731.0431898551,-1740.874373358,-1750.357289366,-1615.348728016
gdb_108906,OCC1=CC(CC1)C=O,3.10413,0.92618,0.74412,4.6084,79.97,-0.2346,-0.0201,0.2145,1497.5378,0.158169,-423.043519,-423.03416,-423.033216,-423.078746,33.275,-1872.6293005431,-1883.6433385111,-1894.312246529,-1745.2236382371
gdb_80517,NC1C2CC(O)C12C#N,2.27697,1.44363,1.27053,4.3613,74.83,-0.235,0.0167,0.2517,1077.5692,0.136881,-417.98227,-417.973709,-417.972765,-418.015155,32.412,-1673.6625118771,-1683.39956903,-1692.882485038,-1557.797995099
gdb_128501,COc1c(nno1)CN,2.51878,1.32105,0.91858,3.601,69.5,-0.2305,-0.0261,0.2045,1251.0951,0.123361,-471.16473,-471.155549,-471.154605,-471.199719,31.7,-1502.8777799101,-1511.335973721,-1520.225893724,-1394.454892363
gdb_98099,COC(=O)C(=N)N1CC1,3.79249,1.08204,0.86861,1.4696,72.71,-0.247,-0.0408,0.2062,1319.261,0.134853,-455.139001,-455.129735,-455.128791,-455.174235,32.129,-1635.3367721931,-1644.630807992,-1654.113724,-1520.690250384
gdb_68675,CC12CC(OCO1)C2=O,2.33887,1.90213,1.45723,3.1962,68.11,-0.2271,-0.0299,0.1972,956.8842,0.135527,-458.948189,-458.940353,-458.939409,-458.980255,30.066,-1676.4756347241,-1686.667635902,-1696.1505519101,-1560.201354569
gdb_118822,CCCC1(O)CC1C=O,2.57021,0.87635,0.74474,4.3542,81.41,-0.2455,-0.0196,0.2259,1603.0989,0.17934,-424.227093,-424.216712,-424.215768,-424.262918,37.583,-1987.4810177951,-1999.630847053,-2011.4857470811,-1847.079644099
gdb_125025,Cc1c(c(n[nH]1)CO)N,2.97685,1.27135,0.93619,3.2022,76.16,-0.1888,0.0264,0.2151,1246.0061,0.148873,-435.284612,-435.275161,-435.274216,-435.319036,34.338,-1714.438046697,-1724.5045460751,-1734.579830579,-1592.545678465
gdb_117253,CCNC(=O)C1CCO1,2.85785,0.99815,0.86251,2.7166,76.54,-0.2337,0.0319,0.2655,1438.5212,0.170897,-440.303673,-440.293996,-440.293052,-440.340053,33.919,-1886.931485671,-1898.633901012,-1909.895805035,-1753.255753437
gdb_69636,CC12CC1C1(OC21)C=O,3.83516,1.15157,1.12477,4.1263,74.47,-0.2383,-0.0428,0.1955,1145.2511,0.13326,-421.757455,-421.749251,-421.748307,-421.790159,31.103,-1693.4641858811,-1703.4258912561,-1712.9088072641,-1577.8462801401
gdb_58359,CC(O)C(C=O)C1CC1,1.7928,1.42021,0.9522,2.769,78.93,-0.2409,-0.0178,0.2231,1323.7911,0.179494,-424.219734,-424.209286,-424.208341,-424.256671,37.267,-1982.8631790641,-1994.970965219,-2006.825237738,-1843.1595953761
gdb_48229,C(=N)N(C=O)C(=N)C#N,2.83333,1.37113,0.93642,4.4261,69.9,-0.2818,-0.0836,0.1982,1147.271,0.088864,-448.949097,-448.940441,-448.939497,-448.983653,29.426,-1355.980433046,-1362.10241085,-1369.213342838,-1267.290193513
gdb_8809,C(C(=O)C(=O)CO)O,5.16852,1.09652,0.91479,0.0004,55.61,-0.2428,-0.0853,0.1576,1179.4221,0.102822,-456.812787,-456.803527,-456.802583,-456.847571,30.729,-1359.0244792051,-1365.655994317,-1373.360549819,-1266.697825017
gdb_13269,CCC#CC1COC1,7.56852,0.7472,0.73258,1.993,77.88,-0.2461,0.0462,0.2923,1587.527,0.153091,-347.758078,-347.749176,-347.748232,-347.793529,30.49,-1734.0364077851,-1744.448664622,-1754.525204144,-1616.154449572
gdb_81637,OC1C2OC1C2CC=O,3.83518,0.90735,0.84431,2.2913,69.37,-0.2571,-0.0316,0.2255,1358.5818,0.134313,-458.890182,-458.882005,-458.881061,-458.924178,30.377,-1640.0757201611,-1650.05374077,-1659.536656778,-1525.012532376
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_12442,C1C=CCOC(=O)N1,3.67914,2.02936,1.40077,4.2645,62.9,-0.2521,0.0029,0.255,854.2981,0.120902,-399.833392,-399.826336,-399.825391,-399.865546,25.826,-1496.359216418,-1505.2629416191,-1513.559865617,-1395.900673099
gdb_133828,CC12C3C1C1=CC2CC31,3.13493,1.96124,1.79752,2.9968,82.41,-0.1884,0.0035,0.1919,871.386,0.16006,-348.639712,-348.632753,-348.631809,-348.6704,29.322,-1892.588479306,-1905.1097938921,-1915.77870191,-1762.846600993
gdb_7290,CC(=O)C(O)CC#N,4.28589,1.1884,0.98387,5.1427,62.53,-0.2878,-0.0502,0.2377,1129.9368,0.116236,-399.831989,-399.823153,-399.822208,-399.866167,30.412,-1495.4788212911,-1503.265580472,-1511.56250447,-1396.290356188
gdb_91588,OC1CC2CC12CC=O,2.95843,1.11155,0.94425,3.986,76.33,-0.2373,-0.0147,0.2226,1277.8397,0.157549,-423.002705,-422.993649,-422.992705,-423.037393,33.27,-1847.0181482171,-1858.222321412,-1868.89122943,-1719.27425856
gdb_10467,N=COC1(CC1)C=O,2.98261,1.7606,1.25622,4.4093,65.27,-0.2566,-0.0352,0.2214,962.3626,0.116861,-399.786606,-399.778645,-399.777701,-399.819296,28.411,-1467.000580344,-1475.3364099,-1483.633961407,-1366.878381849
gdb_128652,Cc1nc(nn1C)OC,3.49519,1.18126,0.89782,3.4287,75.85,-0.2207,0.0186,0.2393,1304.0516,0.147558,-435.298754,-435.289217,-435.288273,-435.333863,32.721,-1723.312278975,-1733.3248125791,-1743.400724592,-1601.849754408
gdb_20355,c1c([nH]nn1)C2CC2,6.24069,1.3793,1.24028,5.0873,67.38,-0.238,0.0062,0.2442,961.2041,0.121358,-358.829778,-358.823047,-358.822103,-358.862333,24.795,-1469.892141816,-1478.999807442,-1487.297358949,-1369.581063112
gdb_12077,COC1(C)CC2NC12,3.50043,1.74434,1.54858,2.0772,71.4,-0.2267,0.0868,0.3135,922.6785,0.164501,-365.003682,-364.995532,-364.994588,-365.035809,31.114,-1739.2083369631,-1750.980405803,-1761.64994133,-1612.246951029
gdb_5197,c1cocc1NC=O,5.81648,1.46071,1.16751,3.9072,61.79,-0.215,0.0005,0.2155,939.1887,0.097057,-398.647092,-398.640449,-398.639505,-398.678263,24.439,-1379.796909632,-1387.182690562,-1394.294250059,-1292.092486738
gdb_1149,CC12CC(C)(C1)C2,5.79088,1.95367,1.95357,0.0002,72.52,-0.2901,0.0963,0.3864,782.4631,0.171694,-273.7519,-273.744793,-273.743848,-273.78222,28.159,-1770.34094098,-1782.7681292161,-1793.437664743,-1645.251414393
gdb_59157,CC(C)C1C2OC(=O)C12,2.84748,1.20064,1.06566,4.0844,75.24,-0.2753,0.0007,0.276,1219.7439,0.158005,-423.030246,-423.021469,-423.020525,-423.064144,32.879,-1864.300373586,-1875.6796217921,-1886.3485298101,-1736.0607518191
gdb_129620,c1c(c([nH]n1)N)CC=O,3.15415,1.29795,0.98597,1.5922,72.83,-0.2084,-0.0313,0.1771,1150.8126,0.12558,-434.093472,-434.085022,-434.084078,-434.12683,30.817,-1594.8385963511,-1603.75612675,-1612.646046753,-1485.648265297
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_10913,CC12OC1C(O)C2O,3.33617,2.01827,1.55631,2.3122,59.97,-0.2493,0.0667,0.3161,845.6243,0.129195,-420.837124,-420.829447,-420.828503,-420.868708,29.198,-1510.6293985871,-1520.0319934431,-1528.922540955,-1403.179777499
gdb_28835,c1cnc(=O)ncc1N,3.11283,1.50151,1.16676,7.2094,74.34,-0.2408,-0.0748,0.166,1019.5749,0.10267,-432.903113,-432.895736,-432.894792,-432.93483,28.201,-1475.729230534,-1483.542972602,-1491.246900595,-1378.880118983
gdb_57608,CC(C)(CC#N)C1CO1,3.29694,0.99752,0.93979,4.0348,78.84,-0.2804,0.0307,0.3111,1319.6147,0.168907,-403.149042,-403.139271,-403.138327,-403.183602,36.03,-1926.574994255,-1938.2190512591,-1949.480955282,-1792.0132193131
gdb_77884,CN1C2C(O)C(=O)C12C,2.16581,1.6665,1.30326,1.2222,73.37,-0.2233,-0.0259,0.1974,1064.3975,0.144876,-439.049779,-439.040332,-439.039388,-439.083735,34.252,-1727.953335539,-1738.022972462,-1748.098884475,-1606.127483261
gdb_128563,COc1cc(n[nH]1)C#C,6.95403,0.88207,0.78673,3.782,78.83,-0.2196,0.0004,0.22,1387.8209,0.112366,-416.780407,-416.771946,-416.771002,-416.81373,30.916,-1547.3342825241,-1555.356985089,-1563.653909087,-1445.11557646
gdb_90667,CC1OC2C1C21CCC1,4.44823,1.05288,1.0175,1.5299,83.54,-0.2256,0.0822,0.3078,1283.9125,0.182417,-387.039242,-387.03084,-387.029896,-387.072223,32.733,-2006.2786773991,-2019.670974477,-2031.525874505,-1864.348691779
gdb_126624,CCCn1c(ccn1)O,3.15414,1.0762,0.85785,2.6524,78.35,-0.2133,0.0411,0.2545,1381.1794,0.159947,-419.232911,-419.223682,-419.222737,-419.268361,33.299,-1830.599375232,-1841.694361861,-1852.36264237,-1702.9734572671
gdb_133086,COc1cncc(n1)F,2.8616,1.40909,0.94982,1.702,68.5,-0.2437,-0.0461,0.1976,1139.0954,0.101401,-478.020693,-478.013274,-478.01233,-478.052952,27.112,-1464.8802274331,-1472.6676141231,-1480.3715421161,-1368.5105327581
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_109276,C1C=CCOC(=N1)CO,3.24058,1.21433,0.90967,3.7829,76.09,-0.2519,0.0037,0.2556,1258.9304,0.14801,-439.083372,-439.074798,-439.073854,-439.117184,31.487,-1749.033245376,-1759.650697656,-1769.726609669,-1627.117031802
gdb_16341,CCC12OC1CC2O,3.15452,1.85565,1.4504,1.8903,67.35,-0.2459,0.0749,0.3208,930.3804,0.152812,-384.908599,-384.900511,-384.899567,-384.941117,30.329,-1691.813837211,-1702.736258865,-1712.812798387,-1571.835371429
gdb_86516,CC1CC(O1)C(=O)C#N,4.11484,0.95021,0.83729,3.9901,71.27,-0.2728,-0.0889,0.1839,1353.3098,0.122235,-437.885761,-437.876736,-437.875792,-437.92092,31.246,-1625.3731842911,-1633.930524524,-1642.820444527,-1517.6731871121
gdb_98715,COC(=O)C1CC1C#C,2.81795,1.13446,0.94893,1.7956,76.33,-0.2496,0.0042,0.2538,1283.5723,0.133645,-421.812748,-421.803327,-421.802382,-421.847691,33.538,-1728.1610410181,-1737.35906794,-1746.841356439,-1613.948127928
gdb_50629,C1CN(CCC=C1)C=O,2.80445,1.30013,0.99275,3.6018,82.14,-0.2339,0.01,0.244,1223.0085,0.173345,-403.186562,-403.178167,-403.177223,-403.220209,31.719,-1950.119131935,-1962.626641323,-1973.888545346,-1814.984441276
gdb_132107,c1cc(=O)[nH]c(c1F)N,3.10179,1.37875,0.95561,4.3245,71.17,-0.1966,-0.0323,0.1643,1113.1046,0.101953,-478.03613,-478.028567,-478.027623,-478.068,29.255,-1474.5670838661,-1482.2641092601,-1489.968037253,-1377.95328819
gdb_65257,OC1(CC1)C1COC=N1,3.64555,1.1912,1.13768,0.9187,72.0,-0.2516,0.0155,0.2671,1131.2454,0.148489,-439.080977,-439.072875,-439.071931,-439.114032,30.798,-1747.5303613211,-1758.4439978491,-1768.519909862,-1625.139123434
gdb_30757,c1c(c(c([nH]1)CO)N)O,3.09898,1.17622,0.88776,2.0593,72.74,-0.1867,0.0378,0.2245,1264.1492,0.136182,-455.159084,-455.149449,-455.148504,-455.193587,34.911,-1647.93903544,-1657.001520418,-1666.483808917,-1532.833804552
gdb_117262,CCOC(=O)C1COC1,4.89623,0.75503,0.72765,3.178,73.2,-0.2499,0.0018,0.2517,1617.9381,0.158147,-460.17525,-460.165657,-460.164712,-460.212101,32.776,-1818.6158358591,-1829.482409212,-1840.150689721,-1691.973224497
gdb_129957,c1c(c(no1)N2CC2)N,2.93598,1.49075,1.04731,3.0225,72.27,-0.2099,0.0058,0.2157,1107.3485,0.125745,-434.018941,-434.011088,-434.010144,-434.051673,29.527,-1548.069723072,-1557.361876344,-1566.251796347,-1438.486571384
gdb_120392,CCCC1CC(=O)C1C,2.79291,0.87135,0.76895,2.852,86.6,-0.2353,-0.0141,0.2212,1614.2468,0.203867,-388.313174,-388.30285,-388.301906,-388.349063,37.734,-2177.8308528731,-2191.7941831411,-2204.835075179,-2024.3547016531
gdb_42344,O=C(C1CO1)C1CCC1,3.09045,1.07561,0.95995,2.1762,76.53,-0.2468,-0.0332,0.2136,1299.5119,0.158835,-423.005633,-422.996899,-422.995954,-423.040784,31.58,-1848.855494569,-1860.261725662,-1870.930006171,-1721.402141579
gdb_123189,CCCCCCCC#C,9.80325,0.37928,0.37098,0.8702,97.15,-0.2571,0.0593,0.3164,2947.757,0.226434,-352.340037,-352.328347,-352.327402,-352.378132,41.46,-2331.020859989,-2345.9047459601,-2360.131002499,-2165.8140555231
gdb_122155,CC1CC1(C)CCCO,4.18863,0.62968,0.60708,1.3634,90.27,-0.2557,0.0808,0.3365,1959.4506,0.226738,-389.482988,-389.471629,-389.470685,-389.519918,41.264,-2284.048046285,-2299.1390102261,-2313.365894274,-2117.8541701621
gdb_9171,CCC(=O)OC=NC,8.37198,0.82763,0.76377,0.5444,70.83,-0.2609,-0.0165,0.2444,1500.1457,0.139234,-401.03967,-401.030229,-401.029285,-401.074853,31.681,-1625.4578980061,-1634.6421197301,-1644.1256632471,-1513.529117676
gdb_87835,CC1OC11CC2OC12C,2.90364,1.35112,1.14871,0.2801,75.84,-0.2455,0.0823,0.3278,1151.2216,0.156549,-422.977697,-422.968824,-422.96788,-423.010997,33.497,-1831.325403145,-1842.6444104871,-1853.313318505,-1702.7105309961
gdb_122345,CCCCC1C(C)N1C,3.20863,0.68184,0.63717,1.3832,93.79,-0.2095,0.0777,0.2872,1945.5783,0.238604,-369.592076,-369.580543,-369.579599,-369.62968,41.356,-2340.2308095821,-2356.1011397011,-2370.921019754,-2167.7223103921
gdb_25792,c1c(nc(o1)C(=O)N)O,4.37604,1.10829,0.88433,3.5596,63.79,-0.2342,-0.0478,0.1864,1198.2536,0.089447,-489.942953,-489.93486,-489.933916,-489.976134,29.119,-1376.324274826,-1382.799540197,-1389.910472185,-1286.875376912
gdb_36864,C1CC1CC2=CCOC2,4.45313,0.8584,0.76225,1.8531,85.87,-0.2237,0.0228,0.2465,1530.3003,0.183033,-387.079446,-387.070582,-387.069638,-387.114153,32.693,-2031.5070492351,-2044.6094371551,-2056.464337183,-1890.6601441491
gdb_24081,c1cnc([nH]1)OCC#N,7.45345,0.8109,0.73467,4.0091,68.88,-0.2218,0.0023,0.2241,1425.6261,0.102397,-432.903648,-432.895757,-432.894813,-432.937298,27.918,-1476.064947849,-1483.556150291,-1491.260078284,-1380.428811195
gdb_39023,C1OC2C3NC3CC=C12,3.03166,1.7307,1.29048,2.2878,77.16,-0.2351,0.0163,0.2513,992.7647,0.15047,-401.9026,-401.895675,-401.89473,-401.933749,28.02,-1772.273041191,-1783.925883321,-1794.001167825,-1648.941794822
gdb_104572,OCC1(CC(=O)N1)C=O,3.06378,1.1484,0.99259,1.6878,66.88,-0.2602,-0.0541,0.2061,1186.3663,0.12271,-475.046266,-475.03753,-475.036585,-475.080132,31.824,-1589.4156635731,-1598.1537263981,-1607.0430188921,-1480.648273585
gdb_47592,O=C1CCNC2COC12,2.3647,1.83297,1.17805,4.3669,72.01,-0.2348,-0.0319,0.2029,1047.9439,0.149665,-439.072812,-439.065149,-439.064205,-439.105599,29.173,-1742.406750336,-1753.595863315,-1763.671775328,-1619.847340037
gdb_72809,CC12CCC(=O)C1CO2,2.71482,1.50575,1.28987,1.9569,74.53,-0.2398,-0.0222,0.2176,1059.2594,0.159223,-423.049661,-423.041512,-423.040568,-423.082292,31.474,-1876.4834608211,-1888.2567846791,-1898.925692697,-1747.4487851511
gdb_27226,c1c2c(c([nH]1)O)[nH]cn2,3.50222,1.62018,1.11143,3.5828,70.83,-0.1753,0.016,0.1914,995.7664,0.103899,-432.896974,-432.889779,-432.888835,-432.928218,27.95,-1471.876952783,-1479.804901489,-1487.508829482,-1374.7310294751
gdb_487,C#CCCC#C,25.04915,1.45902,1.40244,0.0008,57.87,-0.2615,0.0391,0.3006,799.7895,0.093925,-232.030352,-232.023466,-232.022522,-232.06066,24.211,-1222.438987738,-1228.784358746,-1235.304177256,-1146.581934764
gdb_2659,C#CCC#CCO,9.5036,0.93554,0.89808,1.4386,63.88,-0.2507,0.027,0.2778,1229.4204,0.098783,-307.238509,-307.230159,-307.229215,-307.272662,27.893,-1312.53547494,-1318.850725516,-1325.962912522,-1229.708051994
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_18238,CN=C1OCC2OC12,4.90065,1.64439,1.34979,2.8281,64.59,-0.2502,0.0064,0.2566,907.4719,0.119141,-399.786037,-399.778922,-399.777978,-399.817729,25.767,-1466.6435277231,-1475.510229893,-1483.8077814,-1365.895075246
gdb_76119,CC1C(C#C)C2CC12O,2.96075,1.30808,1.09354,1.1687,80.86,-0.2503,0.0492,0.2995,1156.2498,0.156949,-385.8258,-385.816595,-385.815651,-385.859204,35.425,-1872.6845213351,-1883.7958231981,-1894.464731216,-1744.3909337941
gdb_15659,OCC1C=CCC1O,3.42224,1.61122,1.23687,0.7534,68.96,-0.2439,0.02,0.264,997.0043,0.15412,-384.940102,-384.932043,-384.931098,-384.97252,30.397,-1711.5822532381,-1722.522872653,-1732.598784666,-1591.541036556
gdb_83692,CN1C2COC2C1C=O,2.26035,1.58731,1.06371,4.09,73.16,-0.2289,-0.0299,0.199,1144.0322,0.146137,-439.031931,-439.023397,-439.022453,-439.065773,30.911,-1716.753554907,-1727.396107547,-1737.47201956,-1594.856166603
gdb_117425,CCOC(=O)CCC#N,5.75113,0.59223,0.54414,4.5216,74.32,-0.2868,-0.0011,0.2857,1968.4939,0.145452,-439.145595,-439.135324,-439.13438,-439.183205,34.349,-1788.0787378831,-1797.6313073901,-1807.707219403,-1668.545803491
gdb_37783,C1C2C3N=COCC1C23,2.6931,2.02082,1.4922,2.3955,75.86,-0.2267,0.0258,0.2525,916.8319,0.151142,-401.920332,-401.913592,-401.912648,-401.951279,27.424,-1783.400030779,-1795.168962074,-1805.244874087,-1659.942027592
gdb_54907,CC(=O)C1CC(C)(O)C1,3.43175,0.93905,0.86892,3.221,79.78,-0.2397,-0.0089,0.2308,1430.9534,0.179263,-424.244584,-424.234402,-424.233458,-424.280336,37.474,-1998.456777714,-2010.7314812631,-2022.586381291,-1858.009595861
gdb_133084,COc1ccnc(n1)F,2.95426,1.40545,0.95811,3.0376,67.0,-0.2602,-0.0329,0.2273,1131.5289,0.101967,-478.036204,-478.028847,-478.027903,-478.068414,26.811,-1474.6135195321,-1482.43981178,-1490.143739773,-1378.213076916
gdb_11908,CC1CC2(CC2)CO1,4.52612,1.44587,1.26286,1.4329,75.3,-0.2396,0.0933,0.3328,1038.8941,0.17757,-349.003232,-348.995224,-348.99428,-349.036071,30.457,-1887.5301292571,-1900.2804846281,-1911.54301616,-1754.6381557641
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_47903,C1CNC=CC(=O)OC1,2.79184,1.48685,1.101,4.6894,75.68,-0.23,-0.0354,0.1946,1104.7845,0.149938,-439.105266,-439.097409,-439.096464,-439.137643,30.407,-1762.771927422,-1773.8393036551,-1783.914588159,-1639.9552384331
gdb_50260,O=CC1CC2CC(C1)O2,3.07628,1.40201,1.29956,1.515,73.97,-0.2435,-0.0254,0.2181,1042.412,0.160984,-423.028948,-423.021447,-423.020503,-423.061182,29.369,-1863.4858669041,-1875.6658165941,-1886.334724612,-1734.202070161
gdb_115000,CC1(C)C=CCC1CO,2.19435,1.35959,1.05446,1.3545,86.59,-0.2349,0.0296,0.2645,1269.0746,0.205072,-388.302992,-388.293173,-388.292229,-388.337073,37.865,-2171.4415562351,-2185.7217785481,-2198.762670586,-2016.830868743
gdb_46607,N=C1OCC2=C1COC2,3.20832,1.50909,1.04654,3.0836,74.06,-0.2423,-0.03,0.2123,1084.7068,0.126528,-437.900233,-437.892954,-437.89201,-437.932292,27.156,-1634.4544945391,-1644.107465486,-1652.997385489,-1524.8092194601
gdb_3611,C1C2C3C=CC1C23,4.66484,3.79355,2.9092,0.4223,63.88,-0.2181,0.0198,0.2379,543.2178,0.128063,-271.350701,-271.345847,-271.344903,-271.378832,20.775,-1519.270197517,-1529.556952554,-1537.85513157,-1419.548977273
gdb_68804,CC12CC1(O)C(N2)C#N,2.91876,1.2962,1.0851,4.2253,73.87,-0.2356,0.0148,0.2504,1142.7024,0.135083,-417.970828,-417.962089,-417.961145,-418.003995,32.862,-1666.4825538991,-1676.10791445,-1685.590830458,-1550.794994659
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_20071,C1CN1C1CCOC1,4.61131,1.44697,1.24954,2.2624,71.56,-0.2378,0.0825,0.3203,1011.8155,0.166986,-365.030801,-365.023206,-365.022262,-365.063848,28.107,-1756.225753534,-1768.3460898691,-1779.015625396,-1629.84167588
gdb_109439,COC1C(=O)CC1(C)C,2.10602,1.43644,1.07828,2.2472,79.73,-0.2248,-0.0221,0.2027,1240.7653,0.179001,-424.229639,-424.219442,-424.218498,-424.264582,37.279,-1989.0786557091,-2001.343946623,-2013.198846651,-1848.1238190751
gdb_86638,CC1CC(C=O)C(=N)O1,1.90505,1.82071,1.18263,2.3597,73.31,-0.2602,-0.0349,0.2253,1097.8497,0.147531,-439.125329,-439.116682,-439.115738,-439.159244,31.591,-1775.3616404891,-1785.9332846121,-1796.0091966251,-1653.5100603421
gdb_93256,OC1CCC(=O)C(O)C1,2.66061,1.291,0.9357,3.8439,71.47,-0.2593,-0.0296,0.2297,1233.8559,0.159548,-460.197072,-460.188458,-460.187514,-460.230155,33.274,-1832.3093372571,-1843.7902419211,-1854.4591499391,-1703.302271983
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_410,C1CC1(C=O)O,6.6913,3.03598,2.50133,2.375,48.35,-0.2519,-0.0315,0.2204,528.8623,0.094927,-306.364186,-306.358187,-306.357242,-306.393465,21.796,-1158.571121718,-1165.471838191,-1171.991029192,-1081.556314639
gdb_62046,CC(OCC1CN1)C#C,3.93581,0.72186,0.66426,2.7085,83.05,-0.2466,0.0355,0.2821,1726.7115,0.168243,-403.069488,-403.059353,-403.058409,-403.105891,36.293,-1876.654143269,-1888.069786997,-1899.33169102,-1743.248867414
gdb_35158,C#CC1NC1(C#C)C#N,2.50853,1.33495,1.0144,2.8017,77.33,-0.2695,-0.0261,0.2434,1143.2707,0.086424,-378.372319,-378.363628,-378.362684,-378.405719,31.695,-1428.273862409,-1434.3757599251,-1441.486691913,-1339.730459982
gdb_99434,CCC(C#N)C#CC#C,3.28935,0.72999,0.61505,3.7035,91.92,-0.2604,-0.0325,0.2279,1756.6388,0.121767,-363.573808,-363.563966,-363.563022,-363.609201,34.686,-1702.97157474,-1711.017495138,-1719.907415141,-1595.930462011
gdb_10180,CCCC(CO)C#C,3.14054,1.07028,0.83462,1.5397,77.61,-0.2583,0.0464,0.3047,1398.3117,0.174668,-348.97391,-348.963939,-348.962995,-349.009054,35.661,-1869.130310359,-1880.648865563,-1891.911397095,-1737.6847451111
gdb_63610,CC1(C)NC1C(=O)C#C,2.91161,1.0595,0.94423,4.1157,82.31,-0.2514,-0.0605,0.1908,1318.7913,0.144374,-401.906923,-401.8972,-401.896256,-401.941608,35.622,-1774.985762598,-1784.8828345461,-1794.958746559,-1653.873388053
gdb_3470,OC1C2CC1CC2,4.83913,2.43126,2.3727,1.4944,62.86,-0.2436,0.0733,0.3169,659.6308,0.150865,-309.703111,-309.697057,-309.696113,-309.732553,24.476,-1603.39217153,-1614.702393746,-1624.186564772,-1490.866630141
gdb_112813,CCC1CC(O)C1CO,2.6432,1.03592,0.82179,3.1578,81.76,-0.2452,0.0608,0.306,1477.121,0.205108,-425.414535,-425.40429,-425.403346,-425.449721,38.225,-2104.7599398591,-2118.7722158291,-2131.813107867,-1950.5866261401
gdb_74151,CC1=CC(=O)CC11CN1,2.78513,1.41743,1.02024,4.5674,81.62,-0.2325,-0.0452,0.1873,1164.7982,0.14776,-401.967506,-401.959171,-401.958226,-402.000757,31.566,-1813.0021403451,-1823.7701947851,-1833.845479289,-1690.9899178941
gdb_106370,CCC12CC(C1)C(C)C2,3.17533,1.13489,1.04019,0.0901,92.35,-0.2821,0.0851,0.3672,1333.5163,0.230571,-352.363056,-352.353982,-352.353038,-352.396401,36.426,-2345.46548966,-2361.9909391751,-2376.217823223,-2177.2780174441
gdb_133627,C1CC(C1)CC(F)(F)F,3.57186,0.89355,0.84458,2.079,64.86,-0.3057,0.0849,0.3906,1380.1288,0.14448,-533.459299,-533.450712,-533.449768,-533.493665,31.624,-1706.83703018,-1717.446324843,-1727.522236856,-1585.582211092
gdb_43824,O=C1CC2(CC2)C2NC12,2.95091,1.48021,1.1631,3.3747,76.2,-0.2291,-0.0163,0.2128,1078.3365,0.14884,-401.936669,-401.929187,-401.928242,-401.968608,29.93,-1793.6516453121,-1804.9549649291,-1815.030249433,-1670.8161310531
gdb_115886,COC1COC2CC12C,2.40596,1.4699,1.09835,1.3148,78.26,-0.2279,0.0776,0.3055,1193.8129,0.181801,-424.203568,-424.19443,-424.193486,-424.237348,34.348,-1972.7188685701,-1985.6486915151,-1997.503591543,-1831.0342389691
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_91525,NC(=O)C12CC1CC2O,2.54977,1.48876,1.11356,3.792,72.86,-0.2389,0.0268,0.2657,1113.237,0.14787,-439.091431,-439.082742,-439.081798,-439.124915,33.104,-1754.090340407,-1764.635629152,-1774.711541165,-1631.968303881
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_67394,OC12C3CC1CC(=O)C23,2.76627,1.5677,1.40868,2.5114,71.99,-0.2312,-0.0112,0.22,978.4623,0.136753,-421.822671,-421.815436,-421.814492,-421.854105,29.22,-1734.3878128251,-1744.957574421,-1754.440490429,-1617.9729706541
gdb_122727,CCOCCC#CC#C,10.925,0.42161,0.41011,1.3916,96.12,-0.2424,-0.0118,0.2305,2585.3692,0.155843,-385.834129,-385.823446,-385.822502,-385.871101,36.979,-1877.9110437961,-1888.094887357,-1898.763795375,-1751.856408367
gdb_3818,c1c(con1)C#N,9.60222,1.94542,1.61768,1.5744,50.85,-0.2906,-0.0569,0.2337,667.9519,0.056798,-338.238743,-338.233551,-338.232607,-338.267872,18.222,-1015.816589272,-1020.558047276,-1025.298250262,-955.962270816
gdb_48956,O=CC12CC3CN1CC23,3.27197,1.58619,1.36422,3.1067,75.93,-0.2377,-0.034,0.2037,976.1994,0.149584,-401.895529,-401.888598,-401.887654,-401.927049,27.804,-1767.8359250521,-1779.485002128,-1789.560914141,-1644.7374845221
gdb_17901,OC1C2COCC1O2,2.7709,2.4489,2.20772,2.4703,59.85,-0.2336,0.0587,0.2923,734.4998,0.131581,-420.843231,-420.836341,-420.835397,-420.874179,26.073,-1514.4615960501,-1524.3580404891,-1533.248588001,-1406.6128792381
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_42414,C1C(CO1)NC(=N)C#N,4.45968,0.79638,0.74121,1.2744,73.75,-0.2579,-0.05,0.2079,1486.5447,0.124575,-434.049206,-434.040293,-434.039349,-434.08492,30.815,-1567.061282957,-1575.688276689,-1584.578196692,-1459.349363107
gdb_125272,Cc1cc2c([nH]1)cno2,5.31732,1.24701,1.01652,5.3169,76.02,-0.2106,-0.0097,0.2009,1112.8693,0.114751,-416.81776,-416.810499,-416.809555,-416.849501,27.575,-1570.7736262011,-1579.5493395661,-1587.846263564,-1467.562200899
gdb_131521,OC1CCC2=NNC=C12,3.04744,1.55385,1.13567,1.6804,73.95,-0.241,0.0109,0.2519,1055.1893,0.139633,-418.031425,-418.024046,-418.023101,-418.063325,28.805,-1704.5077167721,-1714.986489563,-1724.468778062,-1588.025103629
gdb_54390,CC(=O)C12CC(O1)C2=O,2.63564,1.37329,1.29075,2.4537,67.76,-0.256,-0.0405,0.2155,1048.7704,0.109283,-457.720006,-457.711563,-457.710619,-457.754076,30.072,-1533.6313684911,-1541.6653662181,-1549.9622902161,-1431.985578144
gdb_131410,OC1=NOC(=N)C(=O)O1,3.16809,1.55156,1.0415,3.5723,57.13,-0.2686,-0.0821,0.1866,1012.9694,0.064757,-525.809025,-525.801735,-525.800791,-525.841734,26.21,-1155.9500166251,-1161.151438726,-1167.076378704,-1079.319872563
gdb_88207,CN1CC12COCOC2,3.37888,1.23249,1.06404,1.6669,75.38,-0.2298,0.079,0.3088,1190.4585,0.172041,-440.246325,-440.238051,-440.237107,-440.278995,31.912,-1850.9450995391,-1863.527910007,-1874.78981403,-1714.941308915
gdb_49112,O=CC1=C2CCC2CC1,3.02182,1.29091,0.96396,4.0987,87.05,-0.2398,-0.0505,0.1893,1224.6066,0.160363,-385.895954,-385.888027,-385.887083,-385.928616,30.407,-1916.7067877211,-1928.6200460861,-1939.288954104,-1787.947588502
gdb_74240,NC1=NC(C#C)C(=O)N1,2.7303,1.41026,1.00742,4.3112,70.16,-0.2407,-0.0045,0.2362,1126.8737,0.101157,-432.881932,-432.87373,-432.872786,-432.914793,30.766,-1462.437962405,-1469.7340095481,-1477.437937541,-1366.30672115
gdb_110760,COC1C2OC(=O)C12N,2.52578,1.44993,1.18768,3.6168,65.67,-0.2443,-0.0004,0.2439,1089.5194,0.122916,-474.990903,-474.982235,-474.981291,-475.024478,31.396,-1554.6748828061,-1563.455616243,-1572.345536246,-1445.724887699
gdb_77691,CC1(O)CC2(CN2)C1O,2.67521,1.34562,1.19734,3.5559,75.1,-0.2424,0.0664,0.3087,1135.0405,0.169449,-440.246837,-440.237635,-440.236691,-440.280187,35.886,-1851.2663841471,-1863.2668662631,-1874.528770286,-1715.689299643
gdb_82584,OC1C2CN=C3NC1C23,2.38824,2.27892,1.846,3.5965,71.56,-0.2462,-0.0333,0.2129,834.6255,0.138358,-417.929686,-417.923074,-417.92213,-417.960264,27.559,-1640.665578621,-1651.6256508151,-1661.108566823,-1523.35339858
gdb_127393,CN1Cc2cnoc2C1,4.76301,1.22468,0.99991,3.3174,75.14,-0.219,-0.0096,0.2094,1155.8173,0.137942,-417.982756,-417.975364,-417.974419,-418.014651,28.066,-1673.967481251,-1684.4380964251,-1693.920384924,-1557.4817305631
gdb_121921,COCCC(C)C(C)O,3.74408,0.61134,0.5864,2.386,86.68,-0.2487,0.0679,0.3167,2040.6013,0.225679,-426.619962,-426.608013,-426.607069,-426.657851,42.302,-2233.3246112881,-2248.0447174101,-2262.271601458,-2067.476492624
gdb_29338,Cc1c[nH]c(c1C#C)C,1.9364,1.86676,0.96181,2.6316,89.54,-0.1948,0.02,0.2148,1216.877,0.146421,-364.838656,-364.829092,-364.828148,-364.872919,35.118,-1868.823458458,-1878.8209318461,-1888.896843859,-1747.702298787
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_5223,CCCc1cnco1,6.74985,1.06199,0.97555,2.1643,70.51,-0.2349,0.0071,0.242,1211.0731,0.143326,-363.905122,-363.897382,-363.896438,-363.938002,27.697,-1677.7036698371,-1687.9559118791,-1697.439455396,-1564.585759952
gdb_49789,O=CC1N=COC2CC12,3.12936,1.5097,1.13888,2.1303,68.79,-0.2413,-0.026,0.2154,1035.0788,0.124782,-437.88372,-437.876208,-437.875263,-437.916315,28.071,-1624.092438422,-1633.599199772,-1642.488492266,-1514.783508167
gdb_52618,CC#CC(C)(O)C1CO1,2.01988,1.20886,0.95077,2.1561,79.87,-0.2485,0.0365,0.2851,1356.9703,0.155133,-422.976129,-422.965491,-422.964547,-423.013229,37.282,-1830.3414690331,-1840.55292299,-1851.221831008,-1704.1111310841
gdb_46060,O=C1CCC(O1)C1CO1,2.77618,1.45935,1.23302,4.344,67.43,-0.2657,0.0152,0.2808,1052.8188,0.136762,-458.988414,-458.980673,-458.979729,-459.02129,28.805,-1701.7171842491,-1711.968798782,-1721.45171479,-1585.9511863841
gdb_38634,C1CC23OC4CC2N1C34,3.41352,2.03984,1.69299,0.6595,73.55,-0.2221,0.0659,0.288,844.2875,0.151504,-401.864918,-401.859126,-401.858181,-401.894619,25.758,-1748.6272470531,-1760.99105688,-1771.066341384,-1624.387367652
gdb_9265,CCC(C)CCC#N,5.49554,0.77384,0.71228,4.2918,79.88,-0.3105,0.0391,0.3496,1598.9655,0.187391,-329.158997,-329.149012,-329.148068,-329.194527,35.137,-1973.003130147,-1985.4014529691,-1997.256980506,-1835.0622192401
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_45457,O=C1CC2OCC2C1=O,2.68385,1.68972,1.21376,3.9153,64.96,-0.2371,-0.0963,0.1408,993.4035,0.112608,-457.773633,-457.766284,-457.765339,-457.80621,27.186,-1567.2827936341,-1576.003286207,-1584.299582696,-1464.70013235
gdb_62179,CC(CCCC#N)C#N,4.93903,0.5673,0.52442,0.8528,81.08,-0.3235,0.0209,0.3444,1992.8509,0.158421,-382.1123,-382.102091,-382.101147,-382.148717,35.298,-1891.5907399961,-1902.0713953141,-1912.740303332,-1764.8276469061
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_68638,OC12CC(OC1)C2C=O,2.44025,1.52781,1.25867,3.8715,68.61,-0.2427,-0.0302,0.2125,1041.7375,0.13538,-458.937475,-458.929555,-458.928611,-458.970141,30.274,-1669.7525032981,-1679.89179372,-1689.374709728,-1553.8547285431
gdb_26440,OC(C=O)C1=CC=CO1,3.80465,1.07996,0.97239,1.9717,69.17,-0.2257,-0.0443,0.1814,1197.5161,0.112009,-457.792492,-457.784551,-457.783607,-457.825951,28.882,-1579.1169858651,-1587.4659931101,-1595.762917108,-1477.087787519
gdb_68738,OC12CC1(C#N)C1NC21,2.478,1.67711,1.36204,5.485,70.95,-0.2508,0.0168,0.2676,969.4721,0.113375,-416.753122,-416.74571,-416.744766,-416.784922,28.848,-1530.2126994591,-1538.893658965,-1547.190582963,-1427.038297188
gdb_111745,OCC1N2CCC12C=O,2.35433,1.30157,1.02166,4.2004,74.08,-0.2418,-0.0307,0.2111,1209.9123,0.146519,-439.035366,-439.026453,-439.025509,-439.06969,32.292,-1718.9090483221,-1729.3137750511,-1739.389687064,-1597.314119356
gdb_23918,CC1OC1C(F)(F)F,3.42221,1.62002,1.44664,2.2977,47.28,-0.2883,0.0712,0.3595,866.2175,0.09072,-530.087946,-530.080345,-530.079401,-530.120645,26.876,-1241.6671185161,-1248.451118315,-1255.562677812,-1154.9792602021
gdb_43311,O=C1C=CC2C3OC3C12,2.9893,1.84579,1.44796,4.1372,69.71,-0.2347,-0.0491,0.1857,893.0606,0.113739,-420.609296,-420.602809,-420.601864,-420.640227,25.783,-1600.835699864,-1610.097732704,-1618.394029193,-1497.4761824381
gdb_11887,C1CC12CC(=O)CO2,4.69105,1.57406,1.36265,1.9174,64.9,-0.2434,-0.0246,0.2188,913.892,0.130068,-383.74601,-383.738982,-383.738038,-383.777376,27.035,-1590.1303963241,-1599.9408720301,-1608.831419542,-1482.800001946
gdb_18661,O=C1NC=CC2CC12,3.39461,2.36662,1.55564,3.1163,67.11,-0.211,-0.0003,0.2107,798.2603,0.121934,-362.70249,-362.696178,-362.695234,-362.732787,25.098,-1550.892886063,-1560.264105469,-1568.561656976,-1449.525082203
gdb_118078,COCC(C)C(O)CO,3.57805,0.71861,0.62491,2.157,79.3,-0.2547,0.0621,0.3167,1817.2418,0.203088,-462.546313,-462.535033,-462.534089,-462.583142,40.302,-2050.7759680981,-2064.1381447441,-2077.179036782,-1897.377627994
gdb_127673,Cn1c(ncn1)N2CC2,3.1501,1.45395,1.08078,2.5961,75.49,-0.2396,0.0163,0.256,1111.9292,0.138267,-414.185034,-414.176973,-414.176029,-414.21917,28.889,-1640.023636914,-1650.073821058,-1659.556737066,-1524.583943729
gdb_71366,OC12CC3C1C1NC1C23,2.992,1.98404,1.5964,3.0767,74.28,-0.2399,0.0762,0.3161,881.9239,0.15076,-401.877876,-401.871626,-401.870682,-401.907985,27.548,-1756.7585086751,-1768.83491938,-1778.910831393,-1632.774652946
gdb_39256,C1CC2CC=CC22OC12,2.92998,1.76972,1.27423,1.9936,80.21,-0.2325,0.01,0.2425,1012.2949,0.161947,-385.898614,-385.891626,-385.890682,-385.929906,28.714,-1918.3759616611,-1930.8784509771,-1941.547358995,-1788.7570751121
gdb_112819,COC1C(C)CC1CO,2.22086,1.17196,0.93357,1.2921,82.22,-0.2411,0.0714,0.3125,1387.9548,0.204021,-425.400315,-425.38971,-425.388766,-425.436157,38.26,-2095.836761879,-2109.623134609,-2122.664026647,-1942.0750940641
gdb_25833,CC(=O)c1cccnc1,3.75996,1.23259,0.93365,0.8141,79.4,-0.2518,-0.0647,0.1871,1199.6282,0.125974,-400.831617,-400.82393,-400.822986,-400.864221,28.596,-1728.073189758,-1737.470764542,-1746.360684545,-1619.025930756
gdb_129637,C(c1c(onc1O)N)O,2.25702,1.62381,0.98031,1.9594,64.6,-0.2133,0.0192,0.2325,1130.6808,0.113217,-491.076361,-491.06799,-491.067046,-491.109278,31.394,-1459.6963755841,-1467.774298941,-1476.071222939,-1356.710853522
gdb_91086,OC1CC2N3CC3C=C12,3.52026,1.4254,1.24389,1.9213,78.0,-0.2243,0.0045,0.2288,1036.1322,0.148959,-401.88548,-401.87818,-401.877235,-401.917008,29.561,-1761.530087111,-1772.947613366,-1783.02289787,-1638.4366666531
gdb_118731,CC1(CCO)CC(=N)O1,3.00091,0.93335,0.83097,1.5159,76.84,-0.2603,0.0281,0.2883,1446.0493,0.169394,-440.289412,-440.279729,-440.278785,-440.324331,35.748,-1877.9825798221,-1889.681230109,-1900.9431341321,-1743.390056939
gdb_73035,OC12COC1C2C1CN1,3.18744,1.3124,1.13169,2.3101,71.21,-0.2295,0.0622,0.2917,1112.6649,0.147841,-438.994374,-438.986277,-438.985333,-439.027017,31.118,-1693.1861993941,-1704.102973467,-1714.1788854801,-1570.536427799
gdb_66132,CC1(CCN2CC12)C=O,2.54455,1.53754,1.2827,2.8193,77.94,-0.2368,-0.0262,0.2106,1074.752,0.17122,-403.143261,-403.134823,-403.133879,-403.176207,32.572,-1922.947364726,-1935.427891227,-1946.68979525,-1787.372790258
gdb_40164,C1CC11CCC2CC1C2,2.88489,1.52393,1.33626,0.2048,88.45,-0.2524,0.0857,0.3381,1089.5073,0.209459,-351.145816,-351.138315,-351.13737,-351.177278,32.055,-2209.4880544141,-2225.2234700981,-2238.263734627,-2053.4899445231
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_8420,CC1C2N1CC2(C)O,3.49871,1.85362,1.55792,1.8071,71.22,-0.2272,0.0633,0.2905,905.3061,0.164474,-365.01817,-365.009955,-365.009011,-365.049964,31.977,-1748.299687355,-1760.03096811,-1770.700503637,-1621.129340924
gdb_55894,NC(=O)OC1CC1C#N,2.57085,1.21995,1.00843,2.9071,66.52,-0.2777,0.0231,0.3009,1191.1397,0.112133,-453.985624,-453.976853,-453.975909,-454.02048,31.303,-1539.433944214,-1547.26149148,-1555.558415478,-1437.921185775
gdb_20971,CN(C)c1cnoc1,4.66699,1.55457,1.20142,4.0098,67.33,-0.2046,-0.0032,0.2015,977.9323,0.130843,-379.895588,-379.887898,-379.886954,-379.927964,27.762,-1523.116827687,-1532.511264926,-1541.401812438,-1416.060027233
gdb_111162,COC1C2OC1C21CN1,4.26773,1.08197,0.99392,3.5913,73.54,-0.2372,0.0736,0.3108,1234.7841,0.146292,-438.952066,-438.943851,-438.942907,-438.985094,30.966,-1666.6375486221,-1677.480276633,-1687.556188646,-1544.229367992
gdb_1331,CC1(C)OC1C=O,5.05514,2.00627,1.73641,3.3635,58.98,-0.2568,-0.0411,0.2157,759.8078,0.121962,-345.650323,-345.642644,-345.641699,-345.681761,27.299,-1433.9339935891,-1442.446780683,-1450.74433219,-1335.775898264
gdb_28724,CC1=NC=C(OC=N)O1,4.58338,0.95944,0.81613,3.0356,71.75,-0.2332,-0.004,0.2293,1357.9417,0.112038,-453.973807,-453.965359,-453.964415,-454.008321,29.251,-1532.0186703611,-1540.048903034,-1548.345827032,-1430.291303844
gdb_23074,ON=C1CC2C(O)CC12,3.60857,1.04293,0.96292,0.6462,75.78,-0.2435,0.0032,0.2468,1253.6934,0.146892,-439.010285,-439.001807,-439.000863,-439.043858,32.406,-1703.1704950931,-1713.848188237,-1723.92410025,-1581.1043068681
gdb_102553,CCC(OC)C1(O)CC1,2.04518,1.31012,0.9631,1.9937,82.04,-0.24,0.0757,0.3157,1357.609,0.202671,-425.402098,-425.39126,-425.390316,-425.438036,39.775,-2096.9556104261,-2110.595773559,-2123.636665597,-1943.254183475
gdb_25336,c1coc(nc1=O)C=O,3.17563,1.35968,0.95205,6.0632,64.75,-0.2636,-0.1069,0.1567,1109.8567,0.077291,-472.664154,-472.656911,-472.655966,-472.696633,25.628,-1350.322184393,-1356.442907179,-1362.960215653,-1267.4263629661
gdb_68550,CC12NC(C=C1)C21CO1,2.42476,1.90786,1.52093,1.9073,76.0,-0.2297,0.006,0.2357,952.3275,0.147609,-401.87232,-401.864712,-401.863767,-401.903894,30.615,-1753.272068671,-1764.4963221541,-1774.571606658,-1630.207513627
gdb_112976,COC1CC(C1)C1CO1,4.11592,0.86442,0.85406,1.4455,79.27,-0.2435,0.0838,0.3273,1461.1377,0.181614,-424.179753,-424.170545,-424.1696,-424.214415,33.807,-1957.7747417351,-1970.66063905,-1982.514911569,-1816.643575072
gdb_123912,c1c2n(nn1)CCCN2,3.5748,1.59875,1.15317,6.2156,74.3,-0.2044,0.0215,0.2259,1025.2982,0.140571,-414.19524,-414.188131,-414.187186,-414.226905,27.539,-1646.427993768,-1657.07556648,-1666.557854979,-1529.437725844
gdb_30603,CNC(=O)c1ncco1,4.55408,1.08146,0.87878,2.7836,71.34,-0.2517,-0.0411,0.2106,1264.6379,0.11383,-454.007324,-453.999091,-453.998147,-454.041118,28.681,-1553.050889514,-1561.216036622,-1569.51296062,-1450.871716517
gdb_87583,CN1CC11C2NC2C1O,2.56746,1.52507,1.31301,3.5331,75.93,-0.2215,0.0671,0.2887,1063.1581,0.159064,-419.118912,-419.110448,-419.109503,-419.151843,32.609,-1759.063976741,-1770.6390077551,-1781.307288264,-1629.857363605
gdb_36907,C1CC1OC1CC2OC12,4.46732,0.95963,0.905,2.631,75.7,-0.2414,0.0779,0.3193,1337.6442,0.158192,-422.951635,-422.943459,-422.942515,-422.985386,31.034,-1814.9712635871,-1826.7276447021,-1837.39655272,-1686.639397997
gdb_28694,c1cc([nH]c1CC#N)O,3.55085,1.03154,0.84042,3.7177,72.97,-0.1956,0.0277,0.2233,1300.5759,0.11339,-416.855978,-416.847589,-416.846645,-416.889802,30.648,-1594.7557651631,-1602.8236483761,-1611.120572374,-1492.851441108
gdb_18427,O=CC1C2CC(=O)N12,3.23737,2.31152,1.81682,4.9425,59.34,-0.2534,-0.0576,0.1958,739.6982,0.094438,-398.579162,-398.572438,-398.571494,-398.610099,24.635,-1337.1702232621,-1344.5051759631,-1351.61673546,-1249.3189632621
gdb_82051,CC1N2CC2C11CCO1,2.79382,1.48335,1.26455,2.7694,78.02,-0.226,0.0698,0.2958,1088.2403,0.170934,-403.084271,-403.075989,-403.075045,-403.117149,31.922,-1885.930608816,-1898.5090267211,-1909.770930744,-1750.313363736
gdb_103395,CCC1(O)C2NC2C1=O,2.34972,1.51128,1.30599,2.4376,72.07,-0.2362,-0.0244,0.2118,1074.6616,0.145844,-439.04992,-439.040906,-439.039962,-439.08355,33.561,-1728.041814308,-1738.383162628,-1748.459074641,-1606.011394096
gdb_125793,CC1=NOC2=C1N=NO2,2.05803,1.99994,1.02074,4.8438,69.71,-0.2533,-0.1,0.1533,1053.6482,0.076389,-468.793386,-468.785685,-468.784741,-468.825983,27.193,-1270.541317642,-1276.3740137971,-1282.89194978,-1187.3593521111
gdb_56548,CC(C#N)C(C)C(N)=O,1.95209,1.46868,0.9792,2.9652,75.78,-0.2559,0.0108,0.2667,1253.3871,0.158037,-419.267387,-419.257066,-419.256122,-419.303317,36.88,-1852.233375516,-1862.6431223171,-1873.312030335,-1724.908661871
gdb_88252,CC1NC1C#CCC=O,3.63452,0.66238,0.58854,3.5361,83.95,-0.2408,-0.0287,0.2121,1851.177,0.144989,-401.903836,-401.893832,-401.892888,-401.941596,34.302,-1773.0486423151,-1782.769384234,-1792.845296247,-1653.865857945
gdb_54486,[O-]C(=O)C12CC1[NH+]=CN2,3.31518,1.49898,1.17797,5.8981,65.69,-0.2393,0.0003,0.2396,1005.1011,0.114179,-453.980679,-453.973278,-453.972334,-454.01266,28.268,-1536.3309122091,-1545.0181468051,-1553.315070803,-1433.0140653951
gdb_71610,OC12CC3C1OCC23O,2.16556,2.0044,1.73237,2.6316,67.09,-0.2374,0.0558,0.2933,898.1845,0.136061,-458.912057,-458.904577,-458.903633,-458.943378,30.204,-1653.8024795361,-1664.217873918,-1673.700789926,-1537.060705176
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_7739,C1CC(=CC(=O)C1)N,3.31381,1.79599,1.2114,5.6393,74.62,-0.214,-0.0171,0.1969,975.5651,0.144288,-363.916693,-363.909271,-363.908327,-363.948151,28.921,-1684.964576476,-1695.41636638,-1704.899909897,-1570.954348793
gdb_4353,Cc1ncnc(n1)C,3.9728,1.92288,1.31674,0.6644,68.76,-0.2596,-0.0411,0.2185,913.8263,0.119397,-358.915907,-358.908101,-358.907157,-358.950535,26.507,-1523.938864477,-1532.371957928,-1540.669509435,-1424.92861193
gdb_30542,c1cnc(cn1)N=CN,5.53029,0.97316,0.82757,4.2401,85.49,-0.217,-0.0413,0.1757,1314.9706,0.114825,-413.049239,-413.041102,-413.040158,-413.083413,28.614,-1555.153672173,-1563.379060145,-1571.675984143,-1453.108786102
gdb_91407,OC1CC2OC(C1)C=C2,2.97055,1.53964,1.36665,2.3427,74.39,-0.2372,0.0087,0.2459,1005.2498,0.161884,-423.03253,-423.025297,-423.024353,-423.063757,29.976,-1865.7336041421,-1878.081726244,-1888.750634262,-1735.8179058361
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_2148,CC1CC=CC1C,3.43018,2.83269,1.81503,0.1293,71.81,-0.2345,0.0292,0.2637,772.1444,0.172517,-273.803873,-273.79658,-273.795636,-273.834701,28.207,-1802.954466237,-1815.264937799,-1825.935100835,-1678.183714222
gdb_100487,CCC(O)C#CCC#C,4.94442,0.55911,0.52096,1.7848,87.04,-0.2551,0.0318,0.2869,2113.9868,0.155322,-385.824745,-385.813756,-385.812812,-385.864555,38.319,-1872.0224993401,-1882.014325147,-1892.683233165,-1747.748734453
gdb_33858,N#CC12CC1C1CC1C2,3.95074,1.27409,1.13952,4.4311,79.7,-0.2631,0.027,0.2902,1094.183,0.150114,-364.812571,-364.805286,-364.804342,-364.844113,29.413,-1852.454886193,-1863.8824525921,-1873.958364605,-1729.626274533
gdb_57082,CC(C#N)N1CCN=C1,3.2423,1.118,0.98164,4.5832,77.68,-0.2258,0.0138,0.2396,1244.8766,0.148706,-398.146395,-398.137565,-398.136621,-398.180628,31.548,-1764.381488007,-1774.838297983,-1784.914209996,-1642.6252892281
gdb_81723,CN1C2CC2(C#C)C1=O,3.26132,1.30594,1.05537,3.7364,78.95,-0.2369,0.0036,0.2405,1142.8457,0.122614,-400.706487,-400.697884,-400.69694,-400.739671,31.8,-1649.552988588,-1658.375765128,-1667.265685131,-1540.869684806
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_27655,C#Cc1c(oc(n1)O)N,3.14046,1.31189,0.92664,1.8916,70.94,-0.1926,0.0056,0.1982,1159.0411,0.08886,-452.74723,-452.739085,-452.738141,-452.779712,30.518,-1390.182183582,-1396.625445994,-1403.736377982,-1300.550680549
gdb_5492,Cc1c[nH]cc1C#N,3.43273,1.92531,1.24295,6.1396,70.59,-0.2306,-0.0049,0.2257,915.2152,0.109104,-341.650002,-341.642696,-341.641751,-341.681743,26.62,-1506.02787509,-1513.886797806,-1521.590725799,-1412.199591865
gdb_65756,CC1(COC1=N)OC=O,2.61107,1.24238,1.10862,4.0824,67.05,-0.275,-0.0044,0.2706,1145.7154,0.122386,-475.038079,-475.02929,-475.028346,-475.071921,31.286,-1584.27824739,-1592.983052238,-1601.872972241,-1475.4957971861
gdb_84537,CC1(C)C2C=CC(O)C12,2.51243,1.49013,1.27395,1.7943,83.3,-0.2282,0.0058,0.234,1113.1899,0.182342,-387.086798,-387.077946,-387.077002,-387.119457,35.203,-2036.1204954031,-2049.2304134311,-2061.085313459,-1893.9884518851
gdb_107631,CCC12OC1CCC2O,2.55676,1.50023,1.11996,1.6948,77.35,-0.247,0.0736,0.3205,1166.4393,0.18264,-424.231109,-424.222118,-424.221174,-424.264768,34.509,-1990.0010939391,-2003.0231607071,-2014.878060735,-1848.240535749
gdb_70527,OC12CC1CC=CCC2,2.39219,1.66144,1.2026,1.3734,83.23,-0.2324,0.027,0.2594,1106.8156,0.18412,-387.086816,-387.078632,-387.077688,-387.118932,33.461,-2036.131790565,-2049.6608846051,-2061.515784633,-1893.65900966
gdb_42961,O=C1C2OC2C2CCN12,2.51266,2.14058,1.38825,4.0213,68.35,-0.2439,-0.0034,0.2405,917.0212,0.126626,-437.876512,-437.869797,-437.868853,-437.907714,26.246,-1619.5693535501,-1629.5762395731,-1638.466159576,-1509.386303258
gdb_27472,OC1=NC(=O)C=NC=N1,2.66689,1.7837,1.19688,3.9964,64.44,-0.2536,-0.1002,0.1534,953.9216,0.078939,-468.837174,-468.830259,-468.829315,-468.868723,25.479,-1298.0186817341,-1304.344599963,-1310.862535946,-1214.179086771
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_115635,COC1COC11CC1O,2.38631,1.3088,1.03261,1.414,72.92,-0.2282,0.063,0.2912,1233.1758,0.156638,-460.101176,-460.091767,-460.090823,-460.135819,34.128,-1772.1337341931,-1783.115769202,-1793.7846772201,-1644.105582959
gdb_40911,C1CC2(C1)CC1CC2C1,3.38752,1.35356,1.31483,0.0899,88.55,-0.2779,0.0909,0.3688,1111.9339,0.209087,-351.139404,-351.131935,-351.13099,-351.171058,31.547,-2205.4644667061,-2221.2199626781,-2234.260227207,-2049.5868385431
gdb_57273,CC(C)(C#C)C1COC1,2.22089,1.31912,1.18144,2.1427,83.18,-0.2405,0.0514,0.2919,1205.258,0.180048,-387.037278,-387.027332,-387.026388,-387.071858,37.08,-2005.0462497231,-2017.4696729051,-2029.324572933,-1864.1196509941
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_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_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_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_105472,CC#CC1(CO)CCO1,2.26037,1.12492,0.8802,2.4358,81.14,-0.2448,0.0267,0.2716,1409.7007,0.157149,-422.977793,-422.967716,-422.966772,-423.014523,35.114,-1831.3856440091,-1841.9491305151,-1852.618038533,-1704.9231277301
gdb_15156,CN=COCC1CC1,10.08154,0.71343,0.69082,2.8367,77.87,-0.2444,0.0284,0.2728,1663.9541,0.163948,-365.041557,-365.032384,-365.03144,-365.076915,31.739,-1762.975240338,-1774.105367471,-1784.774902998,-1638.041335983
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_104613,CCC1(CC(C)O)CO1,2.87276,0.966,0.86649,3.1046,81.96,-0.2493,0.0797,0.3289,1487.9118,0.203577,-425.417226,-425.406809,-425.405865,-425.452827,38.897,-2106.4485665781,-2120.3529110001,-2133.3938030381,-1952.5356690941
gdb_96179,CC1COCC2COC12,2.17972,1.87691,1.16282,0.9164,77.7,-0.2384,0.0729,0.3112,1108.9124,0.184761,-424.213791,-424.205695,-424.204751,-424.246378,31.531,-1979.1338930771,-1992.7175804,-2004.572480428,-1836.700645239
gdb_26450,CN(C=N)c1ccoc1,4.27558,1.05829,0.85289,1.4645,79.83,-0.1989,0.0151,0.2139,1297.3664,0.137177,-418.027856,-418.01944,-418.018495,-418.061902,30.827,-1702.268137151,-1712.096183109,-1721.578471608,-1587.132158322
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_124824,CC(O)CC1=NC=NO1,4.32984,0.93503,0.90958,3.0489,69.95,-0.2782,-0.0216,0.2565,1330.8294,0.135599,-455.150496,-455.141783,-455.140839,-455.185124,31.054,-1642.549988148,-1652.191036424,-1661.673952432,-1527.523195885
gdb_27544,NC1=CC(=CO1)C1CN1,5.28086,0.93524,0.83626,2.643,76.28,-0.1898,0.033,0.2228,1354.0962,0.137619,-418.000163,-417.991915,-417.990971,-418.033721,30.896,-1684.890530414,-1694.823997884,-1704.306913892,-1569.448327193
gdb_41229,C1CC23CC4C(C2)N4C13,3.22649,1.8448,1.71648,1.6629,80.51,-0.2256,0.0863,0.3119,897.0684,0.175641,-365.967214,-365.961094,-365.960149,-365.99714,27.496,-1949.1521405661,-1963.0878604381,-1974.349136952,-1811.9385125901
gdb_7032,N=CNC(=O)OC=N,8.26762,1.00244,0.89404,2.5372,61.6,-0.2676,-0.0258,0.2418,1201.7216,0.095362,-431.952583,-431.944496,-431.943552,-431.98599,27.078,-1273.944298949,-1280.422701865,-1287.534261362,-1187.026772341
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_52297,O=COCC1CNC1=O,3.40458,1.03945,0.83509,7.0092,66.93,-0.2641,0.0121,0.2762,1310.9039,0.123618,-475.057939,-475.049121,-475.048177,-475.092815,30.369,-1596.7405761301,-1605.427183217,-1614.31710322,-1488.6069702321
gdb_75169,CC1=CCN(C1=O)C=O,3.19063,1.35336,0.96158,6.1844,74.42,-0.2478,-0.0486,0.1992,1175.7919,0.123811,-437.959935,-437.951413,-437.950469,-437.993489,30.228,-1671.918036857,-1680.7910141171,-1689.68093412,-1563.210887733
gdb_91293,OC1CC2OC(=O)OC12,3.16904,1.4846,1.21989,4.0838,60.2,-0.2787,0.0283,0.3069,998.0291,0.113731,-494.934605,-494.927533,-494.926589,-494.966544,27.04,-1531.6183196191,-1540.512004676,-1548.808928674,-1428.379283921
gdb_26805,C(#N)c1[nH]c(c(n1)O)N,3.71476,1.14239,0.87678,5.1936,72.8,-0.2123,-0.0361,0.1762,1206.4813,0.090953,-448.973077,-448.964905,-448.963961,-449.005952,29.569,-1371.028098866,-1377.453791026,-1384.564723014,-1281.283016704
gdb_37351,C1C=CC2OC1C1OC21,3.15821,1.88223,1.59529,2.786,70.45,-0.2474,0.0061,0.2536,874.6099,0.138734,-421.812696,-421.806473,-421.805529,-421.842947,26.277,-1728.1284105501,-1739.333211254,-1748.816127262,-1610.971225232
gdb_71750,OC12CN3C4C3C1NC24,2.8963,2.25342,1.70665,1.8493,68.95,-0.2255,0.073,0.2986,821.9781,0.14003,-417.953155,-417.947235,-417.946291,-417.982972,26.064,-1655.392587342,-1666.786895764,-1676.269811772,-1537.6028729521
gdb_3262,C1C=CCOC=N1,3.66811,3.55542,1.88256,1.943,60.29,-0.2445,0.011,0.2555,660.1541,0.115028,-324.570906,-324.56465,-324.563706,-324.601415,22.51,-1372.170792755,-1380.687972412,-1388.393155423,-1280.063139208
gdb_127629,Cn1c2c(cco2)cn1,3.41847,1.72923,1.15691,1.6743,73.33,-0.2121,0.0115,0.2236,996.72,0.115415,-416.822899,-416.81575,-416.814806,-416.855134,26.56,-1573.998394952,-1582.844389325,-1591.141313323,-1471.096959096
gdb_86982,CC1CC(CCC#C)C1,5.36583,0.59823,0.58591,0.9741,93.09,-0.2555,0.0597,0.3152,1976.0436,0.204234,-351.122252,-351.112085,-351.11114,-351.157973,37.95,-2194.701432338,-2208.7639090281,-2221.804173557,-2041.3758832781
gdb_37073,C1C23COCC12OCO3,3.05804,1.75905,1.56467,0.4488,66.18,-0.2469,0.0731,0.32,898.8326,0.13775,-458.929044,-458.922272,-458.921328,-458.959972,27.208,-1664.4619749191,-1675.3216456731,-1684.8045616811,-1547.4735895221
gdb_113756,CC(C=O)N1CC1CO,2.01709,1.58708,1.06917,1.8309,76.51,-0.2332,-0.0437,0.1895,1192.3505,0.169157,-440.254311,-440.244691,-440.243747,-440.288622,35.32,-1855.956386413,-1867.694569767,-1878.95647379,-1720.982338058
gdb_24923,N=C1NC2=C(O1)C=CO2,5.2545,1.36514,1.08537,2.3764,67.48,-0.1917,0.0074,0.199,1011.6141,0.091459,-452.75638,-452.749803,-452.748859,-452.787313,25.735,-1395.923890932,-1403.351087456,-1410.462019444,-1305.320376458
gdb_103544,CCC1(O)C=CCC1C,2.10846,1.44022,1.17489,1.323,86.46,-0.2421,0.0221,0.2641,1227.7215,0.204664,-388.309346,-388.299418,-388.298474,-388.34365,38.182,-2175.4287484211,-2189.640572253,-2202.681464291,-2020.957995436
gdb_106296,CC12CC(CO)(C1)CO2,3.69687,1.14199,1.072,2.6727,78.78,-0.231,0.0678,0.2989,1219.8639,0.182282,-424.208337,-424.199541,-424.198597,-424.241422,34.423,-1975.711458991,-1988.8558900141,-2000.710790042,-1833.5907106351
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_16268,O=C1OC2CC12C#C,3.51835,1.98972,1.43995,3.9786,61.8,-0.2625,-0.0109,0.2516,824.3648,0.082467,-381.29796,-381.291255,-381.29031,-381.328832,25.203,-1309.660228702,-1316.119178839,-1322.637114822,-1228.761768422
gdb_95149,CC1OCC2CC1C=C2,2.6563,1.74212,1.47926,1.0232,82.03,-0.2293,0.0171,0.2464,1006.0765,0.185498,-387.104992,-387.097542,-387.096598,-387.136343,30.986,-2047.537394149,-2061.527079795,-2073.381979823,-1904.584568859
gdb_33831,C#CC12CC3(CO3)C1N2,4.60395,1.08149,1.00393,2.1064,77.32,-0.2528,0.0227,0.2755,1179.8144,0.123052,-400.643939,-400.636124,-400.63518,-400.676219,30.426,-1610.3035556561,-1619.6208092881,-1628.510729291,-1501.0529837381
gdb_16970,OC1CC2COC1C2,3.24355,2.24328,2.01687,2.436,65.73,-0.2441,0.0783,0.3224,770.1778,0.157351,-384.95165,-384.945351,-384.944407,-384.981798,26.161,-1718.82872717,-1730.8737624251,-1740.950301947,-1597.3630650581
gdb_120315,COCC1N2CCC12C,2.89704,1.00877,0.89383,1.8976,83.39,-0.224,0.079,0.303,1439.1817,0.193133,-404.291679,-404.281954,-404.28101,-404.326854,35.65,-2015.738375574,-2029.18840348,-2041.636299513,-1868.1915568951
gdb_66540,OC12C3C1C1C3C21C=O,3.1293,1.58693,1.2403,4.3561,70.88,-0.2221,-0.0216,0.2005,981.1471,0.109793,-420.514744,-420.506823,-420.505879,-420.547987,29.102,-1541.5034688961,-1549.8656538301,-1558.162577828,-1439.594752278
gdb_117979,CCCC(C)C(C)(C)O,2.57961,0.84671,0.76231,1.2907,92.4,-0.2597,0.069,0.3287,1708.9121,0.248612,-390.708754,-390.696606,-390.695662,-390.745979,45.229,-2425.3756232651,-2441.7485880931,-2457.161464151,-2245.995900525
gdb_109963,COC1C(C)NC1=NC,1.9872,1.44578,0.93832,1.8683,82.97,-0.2232,0.0281,0.2513,1335.6759,0.18047,-420.387278,-420.376699,-420.375754,-420.42352,37.003,-1927.123437121,-1939.148392088,-1951.002664607,-1786.623544512
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_120004,CCCC1C(C)CC1=O,2.47029,1.01565,0.8022,2.6662,86.62,-0.2351,-0.0156,0.2195,1544.3743,0.203837,-388.313765,-388.30344,-388.302496,-388.349745,37.716,-2178.2017106921,-2192.1644134511,-2205.205305489,-2024.7826627911
gdb_76788,CC1C(C)C2(CN2)C1O,1.94248,1.82615,1.18014,2.8918,81.43,-0.2421,0.0604,0.3024,1149.9058,0.194082,-404.316311,-404.306942,-404.305998,-404.349938,36.383,-2031.1951772621,-2044.8685983721,-2057.316494405,-1882.6769746511
gdb_13060,O=COC1CCC1=O,4.32268,1.35971,1.08831,5.0239,60.0,-0.2593,-0.0484,0.2109,1030.9402,0.105136,-419.698226,-419.690437,-419.689493,-419.731674,26.619,-1423.812273419,-1431.367481779,-1439.072037281,-1330.903290879
gdb_85252,CC1CC(=O)C2(CN2)C1,2.85526,1.3274,1.00578,2.5399,80.19,-0.2443,-0.0248,0.2196,1225.4109,0.171743,-403.167713,-403.159209,-403.158264,-403.200762,32.815,-1938.2912147941,-1950.730325701,-1961.991602215,-1802.781273753
gdb_34805,N#CC1C2CC1C1OC21,4.06423,1.32819,1.25286,4.1715,71.59,-0.2771,0.0258,0.303,1002.361,0.126584,-400.711936,-400.705402,-400.704458,-400.742804,26.524,-1652.972285129,-1663.0933777901,-1671.983297793,-1542.835670503
gdb_12069,CCC1(C)CC2OC12,3.37023,1.65242,1.46778,1.7589,73.91,-0.2488,0.0838,0.3327,970.7398,0.175852,-348.973161,-348.964892,-348.963947,-349.005374,31.91,-1868.6603061181,-1881.2468816401,-1892.508785663,-1735.3755119911
gdb_251,CC(C)CC#N,7.32032,2.08565,1.74516,3.9826,57.19,-0.3161,0.0346,0.3507,713.1432,0.130632,-250.585183,-250.578,-250.577056,-250.615918,25.297,-1421.311022545,-1430.135054103,-1438.433860628,-1325.357366337
gdb_95921,CC1OCCC1(N)C#N,2.30119,1.50137,1.20899,3.7863,75.27,-0.2548,0.0281,0.2829,1110.5941,0.159868,-419.221931,-419.212756,-419.211812,-419.255694,34.112,-1823.7093264121,-1834.838198527,-1845.507106545,-1695.024800764
gdb_75383,CC1=CCC2OCCC12,2.54285,1.67799,1.19796,1.635,83.49,-0.2311,0.0286,0.2597,1104.5297,0.184833,-387.121776,-387.113717,-387.112772,-387.154579,31.521,-2058.0695052051,-2071.6770378701,-2083.531310389,-1916.0278229831
gdb_91294,OC1CN2CC(=O)CC12,3.10676,1.3135,1.10492,1.2263,70.77,-0.2219,-0.0259,0.196,1114.3547,0.148087,-439.080357,-439.072408,-439.071464,-439.113687,30.457,-1747.141305741,-1758.150951146,-1768.226863159,-1624.9226328291
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_36084,N#CCC12CC(N1)C=C2,3.76201,1.2132,1.12299,5.0965,76.43,-0.2409,-0.0054,0.2354,1109.8418,0.137456,-380.828002,-380.820569,-380.819624,-380.86031,29.11,-1713.5338062281,-1723.979321042,-1733.461609541,-1597.5632404291
gdb_9940,NC1C(N)C1(N)C#N,3.16338,1.53152,1.42526,4.0566,66.96,-0.2274,0.02,0.2474,945.5549,0.131565,-376.076337,-376.067468,-376.066524,-376.109339,32.224,-1475.663342089,-1484.317318708,-1493.20786622,-1368.639172103
gdb_20728,Cc1nc([nH]n1)CO,6.85376,1.2768,1.09095,3.2623,63.22,-0.2438,0.0234,0.2672,1053.387,0.119752,-396.011894,-396.003765,-396.00282,-396.046543,27.768,-1447.495718097,-1455.725498632,-1464.02242263,-1348.242619567
gdb_78903,OC1C2C3C2N2C3CC12,2.87482,2.0814,1.66646,1.0265,72.92,-0.2184,0.0645,0.2829,862.4838,0.150924,-401.884363,-401.877994,-401.87705,-401.914731,27.131,-1760.8291595581,-1772.8308966921,-1782.906808705,-1637.00782866
gdb_89434,CC1CC2(C)CC3C2N13,2.83539,1.59851,1.37194,1.3585,84.55,-0.2306,0.0895,0.3201,1067.1687,0.195514,-367.189128,-367.181004,-367.18006,-367.221081,33.208,-2088.062552878,-2102.5178502021,-2114.965746235,-1938.7499238731
gdb_111086,OCC1C2CC1C(=O)C2,3.59422,1.078,1.04802,3.6172,75.62,-0.2316,-0.0036,0.228,1211.6927,0.160439,-423.024802,-423.016769,-423.015825,-423.057622,31.12,-1860.8842145901,-1872.7303294921,-1883.39923751,-1731.968138121
gdb_56084,C(C#CC#N)NC(=O)N,5.81045,0.54341,0.52313,4.9299,78.01,-0.2689,-0.0481,0.2208,1968.5384,0.100788,-432.889365,-432.880007,-432.879062,-432.925153,32.302,-1467.102236802,-1473.672883541,-1481.376184025,-1372.80771439
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_72193,CC12CC3CC4C1C2C34,3.21553,1.75889,1.52992,0.2096,84.67,-0.2355,0.0908,0.3263,968.5606,0.185426,-349.926789,-349.919923,-349.918978,-349.957413,29.817,-2072.389260585,-2086.7460389961,-2098.600311515,-1929.236259924
gdb_50964,C#CCN(CC=O)C=O,1.76511,1.2546,0.80393,1.144,73.06,-0.2578,-0.0471,0.2107,1379.9954,0.120616,-437.870987,-437.861251,-437.860307,-437.907253,33.244,-1616.1023663251,-1624.2135476591,-1633.103467662,-1509.097021609
gdb_51331,O=CCC1C2C3OC1C23,4.73079,0.99158,0.94909,3.4402,71.62,-0.2405,-0.0194,0.2211,1236.2058,0.135102,-421.759141,-421.751521,-421.750577,-421.792559,28.484,-1694.5221660551,-1704.8503366861,-1714.333252694,-1579.3523017401
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_26743,c1cn(c(c1O)O)C=O,3.4521,1.2829,0.93674,3.7005,67.86,-0.1971,-0.0295,0.1676,1144.864,0.10029,-473.86343,-473.8551,-473.854156,-473.89622,30.456,-1475.027047963,-1482.242773954,-1489.946701947,-1378.955420063
gdb_20193,C1OCC2OC3C1C23,3.45167,2.67742,2.03075,2.5501,63.02,-0.2286,0.08,0.3086,710.1904,0.132922,-383.689427,-383.683592,-383.682648,-383.719096,23.72,-1554.6240545771,-1565.18314852,-1574.073696032,-1446.228777426
gdb_65896,C1CC(C1)(C#CC=O)O,3.18659,0.83425,0.73911,2.6785,81.33,-0.2688,-0.0644,0.2044,1536.7872,0.133602,-421.788824,-421.779416,-421.778472,-421.824201,33.187,-1713.148515702,-1722.3547002411,-1731.837616249,-1599.2079415181
gdb_113325,CCC1OC1(CO)C#N,2.56419,1.06015,0.85046,4.9987,73.96,-0.288,0.0014,0.2894,1397.6885,0.145331,-439.072662,-439.062757,-439.061813,-439.108206,34.856,-1742.3126239861,-1752.094861787,-1762.1707738,-1621.483256
gdb_57037,OC(C#C)C1OCC1=O,3.31276,1.09891,1.02423,2.012,68.04,-0.2617,-0.0411,0.2206,1181.6515,0.109384,-457.709015,-457.700213,-457.699268,-457.743019,31.734,-1526.7344170721,-1534.5431390681,-1542.8394355571,-1425.0472111311
gdb_27007,C#CCc1c(nco1)O,3.07697,1.19802,0.9504,0.4993,69.52,-0.2205,-0.0019,0.2186,1191.7778,0.10028,-436.680278,-436.672111,-436.671167,-436.713821,29.71,-1496.7733723581,-1504.092009825,-1511.7959378181,-1401.430282407
gdb_41595,C1OC2C1C1COCC21,2.83501,1.76144,1.66834,2.62,73.05,-0.2403,0.0674,0.3077,917.1701,0.162461,-422.988522,-422.981769,-422.980825,-423.019593,27.45,-1838.1181880701,-1850.7675144921,-1861.43642251,-1708.1045983601
gdb_85298,CC1CC(=O)C2CC1O2,2.60925,1.63007,1.22211,2.9527,74.33,-0.2286,-0.0188,0.2098,1065.5256,0.16029,-423.038361,-423.030546,-423.029602,-423.070737,30.63,-1869.3926091211,-1881.3755209851,-1892.0444290031,-1740.197918656
gdb_22916,CC1CCC(O)C1=NO,2.23827,1.47546,1.07503,1.1855,77.47,-0.2488,-0.0033,0.2455,1190.9457,0.17076,-440.262127,-440.252986,-440.252042,-440.295858,35.104,-1860.8609967571,-1872.8997569221,-1884.1616609451,-1725.5229931821
gdb_83574,OC1C2CCC1C=CC2,2.43836,1.65884,1.56532,1.585,81.38,-0.2338,0.0235,0.2573,1004.9167,0.186158,-387.116103,-387.10845,-387.107506,-387.147706,31.49,-2054.5096466481,-2068.3719479671,-2080.226847995,-1911.714953626
gdb_65598,CC1(CC2CC2O1)C=O,2.82641,1.40089,1.24409,1.7027,74.87,-0.2341,-0.027,0.2071,1090.6555,0.157958,-423.027793,-423.019275,-423.018331,-423.0613,32.335,-1862.761094009,-1874.3028670461,-1884.971775064,-1734.2761162231
gdb_38800,C1C2OC3CC4C2C1C34,3.09075,2.14224,1.77295,1.387,77.32,-0.2282,0.0819,0.3102,847.2205,0.163077,-385.836598,-385.830723,-385.829779,-385.866377,26.221,-1879.460363517,-1892.66127035,-1903.330178368,-1748.892055851
gdb_1528,CNC(=O)CCO,8.25695,1.16933,1.05725,2.2747,58.61,-0.2445,0.035,0.2795,1087.5512,0.135431,-362.941094,-362.932206,-362.931261,-362.975697,29.342,-1467.44862177,-1476.090675718,-1484.98122323,-1364.283004625
gdb_15047,CCC(C#N)C1CN1,3.15651,1.51469,1.15625,3.1815,71.58,-0.256,0.0247,0.2806,1075.9037,0.154024,-343.976526,-343.96788,-343.966935,-344.010034,30.881,-1710.239383978,-1720.81165561,-1730.887567623,-1590.7779856121
gdb_44604,O=C1CC2C3CCN1C23,2.71372,2.05204,1.52128,3.5936,73.76,-0.2442,0.0008,0.245,905.549,0.151468,-401.971315,-401.964761,-401.963817,-402.002164,27.083,-1815.3923221261,-1827.2779700951,-1837.353882108,-1691.8728230571
gdb_113059,CCC1NC(CO)C1=O,2.23606,1.22351,1.00866,3.7892,76.35,-0.2444,-0.0278,0.2166,1297.7203,0.170023,-440.281303,-440.271751,-440.270807,-440.316283,34.867,-1872.894109341,-1884.674963307,-1895.93686733,-1738.339864507
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_64718,NC1(CC#N)CC2OC12,3.91224,1.08867,1.0318,3.0652,71.84,-0.2537,0.0224,0.2761,1169.1179,0.135329,-417.96932,-417.960849,-417.959904,-418.002531,31.816,-1665.536270327,-1675.32980329,-1684.812091789,-1549.876321483
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_70714,OC12CC1CCOC2=O,2.28404,1.93879,1.26529,3.514,68.21,-0.2535,-0.0038,0.2496,1001.4531,0.136801,-458.987097,-458.979339,-458.978395,-459.01926,30.169,-1700.8907548961,-1711.131701776,-1720.614617784,-1584.677343114
gdb_106738,CC12CC(=O)C1(CO)O2,2.30855,1.55653,1.07825,3.7387,69.55,-0.246,-0.0324,0.2137,1134.8176,0.13311,-458.94027,-458.931226,-458.930282,-458.974361,32.946,-1671.5063909531,-1680.940361259,-1690.423277267,-1556.502816523
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_81722,CC1N2CC2(C#N)C1=O,3.16136,1.34091,1.05298,5.1323,72.67,-0.2685,-0.0498,0.2187,1115.0385,0.111737,-416.789946,-416.781774,-416.780829,-416.822794,29.837,-1553.320090875,-1561.524143541,-1569.82044003,-1450.803318036
gdb_61561,CC(OC1CC1)C(N)=O,2.87565,0.9916,0.88973,2.9046,75.91,-0.2335,0.0322,0.2657,1400.4938,0.16916,-440.300318,-440.290343,-440.289399,-440.33594,36.449,-1884.8261929761,-1896.341610635,-1907.603514658,-1750.67480892
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_123340,C#CCCc1c[nH]nc1,6.73189,0.70312,0.66853,2.1873,80.65,-0.2381,0.0198,0.2579,1622.6101,0.136971,-380.859594,-380.851013,-380.850069,-380.89409,31.261,-1733.3580705561,-1743.0832050381,-1752.566121046,-1618.7604944491
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_57792,CC(C)C#CC1COC1,4.33336,0.61963,0.59137,1.9154,89.15,-0.2458,0.0432,0.2891,1966.3842,0.181099,-387.047524,-387.03727,-387.036325,-387.085274,35.966,-2011.4757069371,-2023.7058573471,-2035.560129866,-1872.5383117381
gdb_85556,CC1NC(=O)CC=C1C,2.75707,1.31842,0.9659,4.0068,82.69,-0.2355,0.0163,0.2518,1255.3196,0.171511,-403.210153,-403.201032,-403.200088,-403.244362,34.232,-1964.922696754,-1976.974634608,-1988.236538631,-1830.140666153
gdb_89495,CC1CC2(C)CCC2=C1,2.89012,1.31652,1.12017,0.3543,92.67,-0.22,0.0229,0.2429,1231.7541,0.20624,-351.151095,-351.142269,-351.141325,-351.183958,35.437,-2212.800674425,-2227.7046406841,-2240.745532722,-2057.6817046431
gdb_126612,CCCn1ccc(n1)O,4.31149,0.8434,0.74542,2.35,79.3,-0.2116,0.0293,0.2409,1550.7677,0.160283,-419.238319,-419.229337,-419.228393,-419.272968,32.997,-1833.992943904,-1845.2429252561,-1855.911833274,-1705.86439123
gdb_12380,CC1CCNCC1=O,2.93263,2.0219,1.29338,3.2187,71.53,-0.2222,-0.0117,0.2106,968.746,0.167054,-365.089682,-365.08182,-365.080876,-365.121781,29.895,-1793.174110963,-1805.126902395,-1815.796437922,-1666.195154777
gdb_97587,CCC#CC(C)C1CO1,2.88849,0.73789,0.6103,1.9731,88.38,-0.2462,0.0522,0.2984,1870.7543,0.180169,-387.049676,-387.039069,-387.038124,-387.087254,37.147,-2012.826106305,-2024.8347460381,-2036.689018557,-1873.780779558
gdb_16106,C#CC12CC1CCO2,4.3411,1.70206,1.48697,1.8827,71.2,-0.2261,0.0381,0.2642,880.9922,0.130547,-346.556337,-346.549267,-346.548323,-346.587307,27.752,-1607.78473453,-1617.5694823671,-1626.460029879,-1500.4618702601
gdb_53738,CC1(CO1)C#CC(N)=O,3.91974,0.72597,0.65484,2.3902,77.62,-0.2586,-0.0284,0.2301,1680.1785,0.121545,-437.867111,-437.857221,-437.856276,-437.903551,34.223,-1613.6701414411,-1621.684686389,-1630.573978883,-1506.773983291
gdb_111889,CC1=CC(CO)C2NC12,2.72902,1.24207,0.95474,2.3356,81.16,-0.2301,0.0136,0.2437,1279.6735,0.171608,-403.12769,-403.118866,-403.117922,-403.161176,33.621,-1913.176422087,-1925.4147301141,-1936.676634137,-1777.9407024791
gdb_57269,CC(O)(C#N)C1(C)CO1,2.15123,1.62269,1.23794,3.7607,71.4,-0.2783,0.013,0.2913,1084.1296,0.144152,-439.076272,-439.06645,-439.065506,-439.110606,36.139,-1744.5779314761,-1754.412252524,-1764.488164537,-1622.9892776
gdb_8320,C1C(CN1CCO)O,4.51115,1.12358,0.99754,1.1355,68.56,-0.2247,0.0618,0.2865,1193.0015,0.164873,-402.156782,-402.148032,-402.147088,-402.190746,31.814,-1698.6041121001,-1709.9990480311,-1720.668583558,-1572.539436527
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_120085,CCCC1C2C3CC3C12,3.79128,0.88078,0.80778,0.242,89.45,-0.2028,0.0803,0.2831,1546.7236,0.205954,-351.077432,-351.068477,-351.067533,-351.111695,34.977,-2166.576478958,-2181.3994965561,-2194.440388594,-2012.3360217761
gdb_54225,CC(=O)C1(O)CNC1=O,2.28096,1.48681,1.33399,2.1284,66.14,-0.2455,-0.0321,0.2135,1045.272,0.121574,-475.055416,-475.045954,-475.04501,-475.090183,33.255,-1595.1573709231,-1603.439862214,-1612.329782217,-1486.9553665441
gdb_90119,CC1CC23CCC(O2)C13,3.47054,1.52184,1.33342,1.6073,82.07,-0.2388,0.083,0.3218,1049.5539,0.184322,-387.042738,-387.03526,-387.034316,-387.074106,31.179,-2008.472448863,-2022.4445642571,-2034.299464285,-1865.530291226
gdb_102212,CCC(CC#CC)C#C,2.81881,0.76072,0.62295,0.8573,94.51,-0.2452,0.045,0.2902,1834.5364,0.178784,-349.908447,-349.897048,-349.896104,-349.946773,39.641,-2060.8794905071,-2072.3917706211,-2084.246670649,-1922.5595641641
gdb_128957,C(C#N)Oc1n[nH]nn1,8.00473,0.81429,0.74253,4.0308,61.13,-0.2824,-0.0464,0.236,1373.1527,0.079024,-464.960772,-464.953324,-464.952379,-464.9941,25.311,-1214.702429277,-1220.6932577,-1227.210566174,-1131.618982659
gdb_45924,N=C1NC(=O)CNC1=O,3.00171,1.46189,0.9891,2.861,67.07,-0.2686,-0.0537,0.2148,1094.3859,0.103068,-470.075671,-470.067887,-470.066943,-470.109501,28.039,-1447.335075793,-1454.892794189,-1462.596722182,-1351.555867087
gdb_2165,CN1CCOC1=O,3.92324,3.19785,1.83245,4.7708,54.09,-0.2473,0.0552,0.3025,675.3106,0.115137,-361.764434,-361.757801,-361.756857,-361.795133,23.038,-1356.935501744,-1365.215482999,-1372.92066601,-1264.691051235
gdb_107402,CC1OC2CC2(CO)O1,2.65003,1.4181,1.12197,0.7328,71.23,-0.2479,0.077,0.3249,1147.7809,0.158107,-460.143341,-460.134623,-460.133679,-460.176762,33.07,-1798.5926511781,-1810.0082949061,-1820.677202924,-1669.797683946
gdb_97811,OCC#CC1NC1CO,3.55602,0.63734,0.58367,1.642,79.09,-0.2474,0.0168,0.2641,1884.2602,0.146464,-439.009952,-438.999869,-438.998925,-439.047443,34.924,-1702.961534596,-1712.632075795,-1722.707987808,-1583.353926633
gdb_120485,CCCC1OC(C)C1O,2.80554,0.88772,0.80904,0.3434,82.41,-0.2476,0.0547,0.3023,1583.5103,0.203782,-425.41918,-425.408543,-425.407599,-425.456023,38.347,-2107.6747191641,-2121.441011606,-2134.481903644,-1954.541187858
gdb_36728,C#CCCC1CCOC1,5.49143,0.66895,0.62148,1.3066,84.81,-0.2428,0.0526,0.2954,1781.5968,0.182117,-387.063907,-387.054248,-387.053303,-387.099926,34.713,-2021.756186884,-2034.3597051491,-2046.213977668,-1881.7325736061
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_105382,OCC1(CN2CC2)CO1,3.30053,0.96417,0.87648,2.6115,75.16,-0.2444,0.0739,0.3183,1390.3849,0.169968,-440.221642,-440.212491,-440.211547,-440.256177,33.991,-1835.456294892,-1847.488779967,-1858.75068399,-1700.622808553
gdb_69267,CC12CCOC(=O)C1O2,2.79703,1.55596,1.14343,5.0889,68.35,-0.2639,-0.0146,0.2493,1072.0751,0.135946,-458.986216,-458.978253,-458.977309,-459.018779,30.088,-1700.3379194671,-1710.450227002,-1719.93314301,-1584.375511285
gdb_106279,CCC12CC(C)(O1)C2O,2.72675,1.30621,1.07775,1.6127,79.39,-0.2442,0.085,0.3292,1231.6136,0.18037,-424.18168,-424.172254,-424.17131,-424.215581,36.09,-1958.983951578,-1971.7330519311,-1983.587951959,-1817.3752505661
gdb_100533,CCC(O)C(=O)C(C)C,2.49868,0.9513,0.84185,2.7623,82.93,-0.2569,-0.0251,0.2317,1545.6101,0.202555,-425.459887,-425.448599,-425.447655,-425.497518,40.373,-2133.218728027,-2146.57651211,-2159.617404148,-1980.579673813
gdb_39477,C1C2CCCCC=CC12,2.20915,1.66428,1.16557,0.4477,90.85,-0.2187,0.0191,0.2378,1165.5958,0.209291,-351.146148,-351.137918,-351.136974,-351.178584,33.558,-2209.696387402,-2224.9743490251,-2238.015241063,-2054.3094712771
gdb_65739,CC1(CN=CO1)OC=N,3.131,1.19675,1.10138,3.3433,70.57,-0.2684,0.0092,0.2776,1157.4218,0.135445,-455.16309,-455.154574,-455.15363,-455.196691,31.066,-1650.4528364941,-1660.2175040431,-1669.7004200511,-1534.781592488
gdb_129787,c1c2c(c([nH]1)N)nn[nH]2,3.47327,1.63737,1.11937,3.9739,71.48,-0.193,-0.016,0.1771,994.7631,0.104456,-429.03811,-429.030743,-429.029799,-429.070812,27.569,-1399.565953168,-1407.385342817,-1415.08927081,-1302.974747816
gdb_132633,c1c(nc(c(n1)F)F)N,3.15775,1.41807,0.97923,3.9303,62.04,-0.2277,-0.049,0.1787,1062.1415,0.077589,-518.10954,-518.102507,-518.101562,-518.141055,26.784,-1275.4685183101,-1281.720390477,-1288.237698951,-1191.7820355431
gdb_72098,CC12OC3CCC1C2O3,2.83476,1.76482,1.60806,1.4642,73.21,-0.2195,0.0862,0.3057,945.7608,0.161513,-423.030873,-423.023625,-423.022681,-423.06228,29.264,-1864.6938217291,-1877.0325311961,-1887.701439214,-1734.8910750431
gdb_94522,OC1CCC1C(=O)C#N,3.07064,1.17438,0.99557,3.1344,70.92,-0.275,-0.0974,0.1776,1186.5003,0.123748,-437.890859,-437.882337,-437.881393,-437.924883,30.898,-1628.5722251731,-1637.445202433,-1646.335122436,-1520.1600052791
gdb_109765,CC(O)C1C(O)C1CO,2.52753,1.1242,0.94285,3.1637,74.91,-0.2477,0.0561,0.3038,1335.2357,0.181085,-461.33451,-461.32435,-461.323406,-461.369618,37.892,-1918.2102992851,-1930.498180523,-1942.353080551,-1777.102977964
gdb_13318,N#CCC1COCO1,5.16961,1.29803,1.14966,4.4508,61.25,-0.2745,0.0309,0.3053,1008.3247,0.119817,-399.808727,-399.801288,-399.800344,-399.841472,25.92,-1480.881706933,-1489.545096187,-1497.842647694,-1380.794021433
gdb_4244,N=C1NC(=O)NC=N1,4.07907,2.04033,1.36004,3.542,59.85,-0.2514,-0.0437,0.2077,814.952,0.087768,-410.919789,-410.913574,-410.91263,-410.950403,23.165,-1241.437450222,-1248.201997242,-1254.720560734,-1159.400688616
gdb_11678,OCC12CC(C1)C2O,3.35314,1.64903,1.38806,1.8663,67.78,-0.2477,0.0649,0.3125,945.6611,0.153752,-384.879218,-384.871329,-384.870385,-384.911403,30.104,-1673.376995282,-1684.4242912271,-1694.500830749,-1553.189569003
gdb_71399,CC12CC3C1C2C31CC1,3.70677,1.2928,1.24969,0.4151,87.26,-0.2338,0.0969,0.3306,1128.9983,0.182942,-349.89275,-349.884901,-349.883957,-349.924516,32.39,-2051.029481734,-2064.7694187981,-2076.624318826,-1908.593096351
gdb_29469,c1[nH]c2c(n1)C(=NC2)N,3.33063,1.66881,1.12021,3.0935,73.39,-0.2074,0.0127,0.2201,1011.2532,0.117287,-413.035093,-413.028216,-413.027272,-413.066095,27.297,-1546.276929859,-1555.292979171,-1563.589903169,-1442.24158524
gdb_43802,C1CC12C(=O)NC23CC3,2.44932,1.64072,1.16732,3.6103,77.75,-0.2379,0.0311,0.269,1086.6251,0.146975,-401.937599,-401.929221,-401.928276,-401.970628,32.044,-1794.235228682,-1804.976300235,-1815.051584739,-1672.083699233
gdb_69934,OC12CC1N1CC=CC21,3.44184,1.54715,1.3454,0.5108,76.08,-0.2054,0.0169,0.2223,985.2322,0.149044,-401.899701,-401.892578,-401.891633,-401.930806,29.397,-1770.4538926,-1781.9824879481,-1792.057772452,-1647.095035835
gdb_71643,CC12CC3C4C(C13)N4C2,3.0765,1.885,1.62263,1.4481,80.53,-0.2301,0.0827,0.3127,921.0423,0.173637,-365.964873,-365.95814,-365.957196,-365.995401,28.969,-1947.6831419971,-1961.2341988521,-1972.496102875,-1810.8472744391
gdb_98463,CCC(=O)C1(CO)CO1,2.33048,1.28536,0.94498,2.9073,72.04,-0.2515,-0.0359,0.2156,1295.4773,0.156327,-460.157334,-460.147465,-460.146521,-460.192779,35.356,-1807.3733846151,-1818.0667654841,-1828.7356735021,-1679.8484955991
gdb_20498,CC#Cc1cnno1,9.6756,1.01055,0.92025,4.9998,71.38,-0.2549,-0.0585,0.1963,1187.4353,0.082929,-377.479547,-377.472201,-377.471257,-377.512823,24.771,-1262.7325956461,-1268.788685005,-1275.307248497,-1182.9824768361
gdb_30415,CN=c1ccoc(=O)[nH]1,3.01398,1.37638,0.95055,1.7613,73.34,-0.246,-0.0372,0.2087,1167.6717,0.113702,-454.006911,-453.999027,-453.998083,-454.039706,28.865,-1552.791728297,-1561.175876046,-1569.472800044,-1449.985673809
gdb_4345,Cc1ccnc(c1)O,3.93364,1.81201,1.25014,1.5092,70.79,-0.2306,-0.0147,0.2159,932.8135,0.120752,-362.744169,-362.737136,-362.736192,-362.775979,26.321,-1577.046833674,-1585.9656190911,-1594.263170598,-1476.6284509311
gdb_34397,C#CC12CCOC1CO2,2.84008,1.52925,1.29664,0.6885,73.96,-0.2488,0.021,0.2698,1021.8887,0.135978,-421.776289,-421.768571,-421.767626,-421.808418,30.012,-1705.2826903871,-1715.5493651361,-1725.031653635,-1589.3039669711
gdb_66031,CC1(OCC1C#C)C#C,2.56786,1.26498,1.12642,1.3375,81.01,-0.2549,0.0137,0.2686,1163.0311,0.132231,-384.602162,-384.592783,-384.591839,-384.636399,34.837,-1732.6922835071,-1741.917293316,-1751.400209324,-1618.292372735
gdb_105842,CCC12C(O)C1OC2=O,2.16169,1.55724,1.21331,3.4871,68.28,-0.2625,-0.0058,0.2567,1098.6282,0.134489,-458.957635,-458.949,-458.948056,-458.991166,31.907,-1682.4030847381,-1692.093706225,-1701.5766222331,-1567.0481052681
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_92580,CC1OC2CCC=CC12,2.53784,1.63779,1.32863,1.3174,83.29,-0.2384,0.02,0.2584,1071.7054,0.184547,-387.100106,-387.092079,-387.091135,-387.132574,31.822,-2044.471385175,-2058.098998128,-2069.953898156,-1902.219487438
gdb_14102,CC1OC11COC1C,3.41209,1.58695,1.38156,1.9261,68.04,-0.2499,0.078,0.3279,984.0224,0.151711,-384.908305,-384.89996,-384.899016,-384.94103,30.522,-1691.629349565,-1702.390501406,-1712.467040928,-1571.780778146
gdb_25779,Cc1cc(oc1)C(=N)N,4.31103,1.04558,0.8465,2.435,81.07,-0.2136,-0.0168,0.1968,1339.8458,0.136735,-418.053982,-418.045313,-418.044369,-418.087492,32.4,-1718.6624372851,-1728.3317234661,-1737.814639474,-1603.190113632
gdb_121672,CCCCC(=O)CC#C,7.04141,0.53728,0.50745,2.712,86.28,-0.2466,-0.0139,0.2327,2179.9074,0.178143,-387.084103,-387.07295,-387.072006,-387.122493,38.64,-2034.4293586481,-2046.0953784671,-2057.950278495,-1895.8935692091
gdb_15254,CN1C(CO)C1C=O,2.90177,1.59363,1.42156,1.4187,66.49,-0.2375,-0.0428,0.1947,958.529,0.140184,-400.961307,-400.952481,-400.951537,-400.994683,31.175,-1576.284410239,-1585.854549998,-1595.338093515,-1463.221721146
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_67096,OC12C3CC11C=CC2N31,2.69839,2.20048,1.77608,1.8767,72.69,-0.2228,-0.0063,0.2166,829.0732,0.1249,-400.622412,-400.615896,-400.614952,-400.652774,27.345,-1596.7951694131,-1606.9275572361,-1615.817477239,-1486.3410352331
gdb_74442,CC1=CC2(C)COC1O2,2.94176,1.56867,1.31772,1.7897,75.98,-0.236,0.0107,0.2467,1051.3755,0.159146,-423.032144,-423.024088,-423.023143,-423.064235,31.755,-1865.4913856681,-1877.3230678631,-1887.991348372,-1736.1178551381
gdb_33499,C#CC1(CC2CO2)CO1,2.65382,1.19488,0.91299,2.1564,73.75,-0.2633,0.0169,0.2802,1267.5448,0.133035,-421.739104,-421.730184,-421.72924,-421.77352,32.574,-1681.9487682221,-1691.4611771531,-1700.944093161,-1567.4051578891
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_110761,COC1C2OC(=O)C12O,2.53571,1.45173,1.18779,4.428,62.02,-0.2619,-0.0051,0.2568,1070.7883,0.109939,-494.863914,-494.855351,-494.854407,-494.897435,30.638,-1487.2590809001,-1495.217150038,-1503.514074036,-1385.01276444
gdb_28855,c1cc(=O)nccc1O,3.30983,1.3649,1.03336,5.6553,75.44,-0.2446,-0.0739,0.1707,1086.3808,0.102246,-436.726093,-436.718899,-436.717955,-436.757902,27.531,-1525.522697193,-1533.4519009171,-1541.1558289101,-1429.091506636
gdb_43893,N=C1OC2(CNC12)C#N,2.82789,1.51942,1.15642,2.8054,68.76,-0.2618,-0.0187,0.2431,1027.6965,0.101711,-432.832528,-432.825139,-432.824195,-432.864604,27.699,-1431.436507769,-1439.242719729,-1446.946647722,-1334.812671949
gdb_101992,COC(C=O)C#CC#C,2.25668,0.89221,0.66099,2.7278,85.79,-0.2509,-0.0538,0.197,1618.587,0.107801,-420.556701,-420.546651,-420.545707,-420.592941,34.046,-1567.831864009,-1574.8580822821,-1583.15500628,-1467.8037918641
gdb_80284,CC12OC(=O)CC1C2O,2.43581,1.61158,1.33132,5.1829,68.24,-0.2626,0.0168,0.2793,1025.1008,0.13522,-458.992207,-458.984032,-458.983087,-459.024694,31.299,-1704.0973258861,-1714.0766015131,-1723.5588900121,-1588.08722702
gdb_21506,c1(nnon1)C(=O)N,5.38989,1.65731,1.26755,3.882,49.65,-0.2867,-0.0934,0.1933,839.7608,0.059976,-446.74653,-446.739811,-446.738866,-446.778053,23.253,-996.382635542,-1001.053185029,-1006.385129002,-928.031217717
gdb_59269,CC(O)C1C2CCCN12,2.63928,1.28831,1.16894,1.4576,81.21,-0.222,0.0726,0.2946,1200.3912,0.195243,-404.329279,-404.320151,-404.319206,-404.363277,34.824,-2039.3327139741,-2053.1573647531,-2065.604633277,-1891.047317202
gdb_79127,OC1C2C3NC(=O)C2C13,5.1979,1.21571,1.11983,3.8341,68.69,-0.2399,0.0156,0.2555,1054.7133,0.126185,-437.86538,-437.858493,-437.857549,-437.896416,27.812,-1612.5839233621,-1622.4828778371,-1631.37279784,-1502.296706576
gdb_5922,CC(C)(OC=N)C#C,3.44264,1.31972,1.20668,3.7485,72.97,-0.2601,0.0223,0.2824,1074.6257,0.138356,-363.823977,-363.814652,-363.813708,-363.857692,33.762,-1626.7844520321,-1636.042092309,-1645.525635826,-1514.190512162
gdb_48808,O=CC12NC1CC2C#C,2.22589,1.52642,1.12554,3.0749,77.9,-0.2517,-0.0351,0.2167,1109.8711,0.122704,-400.676385,-400.66812,-400.667176,-400.709433,30.962,-1630.66371267,-1639.698587252,-1648.588507255,-1521.895067664
gdb_3810,COc1ncon1,8.14385,2.19516,1.74822,0.391,47.64,-0.2679,-0.0206,0.2474,664.3404,0.079538,-376.562796,-376.556964,-376.55602,-376.59265,20.078,-1082.144290572,-1088.260620795,-1094.186815791,-1009.117930697
gdb_73675,OC12CCOC1CC=C2,2.20808,1.95046,1.44137,1.9479,75.3,-0.238,0.008,0.246,985.9069,0.160893,-423.043537,-423.035824,-423.034879,-423.075849,30.665,-1872.6405957051,-1884.6875134871,-1895.355793996,-1743.405744664
gdb_113622,CCC1CN1C(=N)C#N,1.96576,1.54975,1.01011,3.1919,80.1,-0.2612,-0.0548,0.2064,1215.2626,0.147195,-398.118322,-398.10906,-398.108116,-398.152812,33.32,-1746.76542785,-1756.9511539381,-1767.027065951,-1625.170498884
gdb_59693,CN(C)C1CCC1C#N,2.17481,1.43042,1.03478,4.3448,83.76,-0.2226,0.0329,0.2555,1246.4981,0.182372,-383.261166,-383.251638,-383.250694,-383.295516,35.207,-1984.662874876,-1997.3479693111,-2009.202869339,-1843.2317589111
gdb_9509,CC1OCC1(O)C=O,2.82971,1.7544,1.6151,2.5295,61.05,-0.2579,-0.0403,0.2176,890.5905,0.127346,-420.861807,-420.853205,-420.85226,-420.8955,30.228,-1526.1182032341,-1534.940352265,-1543.830272268,-1419.991998627
gdb_125234,Cc1cc(=O)c(n[nH]1)N,3.27267,1.3752,0.97465,4.3693,78.13,-0.2011,-0.0222,0.179,1163.9084,0.125852,-434.117543,-434.109122,-434.108178,-434.150938,31.595,-1609.9433654901,-1618.87909365,-1627.7690136531,-1500.776252269
gdb_86625,OC1CC(C2CC2)C1O,3.68145,0.97852,0.86222,0.9851,78.92,-0.2463,0.0566,0.3029,1392.8627,0.182163,-424.195013,-424.185695,-424.184751,-424.229502,35.239,-1967.3505290751,-1980.1674004,-1992.022300428,-1826.1108033551
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_99604,CCC(C#N)C1(C)CN1,2.20318,1.36397,0.9546,3.3009,82.42,-0.2528,0.0248,0.2776,1305.3822,0.18167,-383.268982,-383.258906,-383.257962,-383.304251,36.832,-1989.56748522,-2001.9087047231,-2013.763604751,-1848.7130500261
gdb_130748,c1c2c([nH]n1)C(=O)OC2,3.45113,1.65038,1.12437,2.8025,65.23,-0.2704,-0.0452,0.2252,972.881,0.093338,-452.793918,-452.787631,-452.786687,-452.824744,23.953,-1419.4793237741,-1427.0884979081,-1434.199429896,-1328.8086658371
gdb_14427,OC1C2C3CC1C23O,4.02538,1.87614,1.68085,1.8581,63.92,-0.2322,0.0703,0.3026,808.0019,0.130954,-383.676521,-383.669711,-383.668767,-383.706998,27.377,-1546.525423423,-1556.472696091,-1565.363243603,-1438.6371735441
gdb_121456,CCCN=C1NCC1O,3.93449,0.71884,0.63952,2.3268,83.83,-0.2313,0.0261,0.2575,1809.0252,0.181284,-420.394955,-420.384594,-420.38365,-420.431873,36.575,-1931.940823714,-1944.102575643,-1955.957475671,-1791.865127189
gdb_37994,C1C2C=C3C=CCC3C12,3.55188,1.59203,1.26543,0.3958,88.49,-0.1999,-0.0107,0.1892,1018.7772,0.16282,-348.761928,-348.755276,-348.754332,-348.792642,28.261,-1969.2801192501,-1981.9940790991,-1992.662987117,-1839.5545561711
gdb_3948,c1cnoc1CO,7.7005,1.9315,1.58179,2.1679,51.84,-0.2582,-0.0147,0.2435,723.2681,0.090919,-360.499243,-360.493094,-360.49215,-360.529707,21.682,-1190.868382439,-1197.6749725621,-1204.194163563,-1111.847429087
gdb_61803,CC(CC=O)C1(C)CC1,3.05749,0.90262,0.80871,2.7992,86.51,-0.2462,-0.0189,0.2273,1514.1454,0.203053,-388.293213,-388.282775,-388.281831,-388.329213,38.542,-2165.305145724,-2179.1969399661,-2192.237832004,-2011.898648003
gdb_61608,CC(CN1CC1C)C#N,3.21927,0.86147,0.72682,4.2595,84.12,-0.241,0.0407,0.2817,1583.9065,0.18131,-383.261048,-383.250955,-383.25001,-383.29668,36.485,-1984.5888288141,-1996.919380664,-2008.773653183,-1843.962179387
gdb_91127,CC1CC2C3CCC3C12,2.73676,1.50592,1.33012,0.131,88.13,-0.2429,0.0756,0.3185,1108.6835,0.207846,-351.105552,-351.09756,-351.096616,-351.137688,32.879,-2184.222032038,-2199.6493408031,-2212.690232841,-2028.6468632131
gdb_9252,CC#CCC(C)CO,5.8419,0.75222,0.70919,1.1779,80.34,-0.2407,0.0599,0.3006,1629.6648,0.174117,-348.983783,-348.97321,-348.972265,-349.020566,36.107,-1875.3257067161,-1886.4665015021,-1897.728405525,-1744.908628719
gdb_19380,OCC12OC1C1OC21,4.53282,1.67406,1.50219,2.7885,56.46,-0.256,0.0354,0.2913,839.6755,0.105355,-419.565732,-419.558859,-419.557914,-419.597053,25.927,-1340.6710959731,-1348.801102577,-1356.50503057,-1246.42740179
gdb_82784,CN1C2CN3C4C3C1C24,3.10731,1.90049,1.77456,0.6343,76.99,-0.2003,0.0724,0.2728,876.1816,0.162419,-381.9975,-381.991006,-381.990062,-382.027983,27.501,-1819.552706796,-1832.3645580491,-1843.033466067,-1689.0659753
gdb_62375,CC1(C#N)C2OC1C=C2,2.62009,1.87057,1.36721,2.1671,72.23,-0.2572,-0.0234,0.2338,947.7067,0.124159,-400.711399,-400.703929,-400.702985,-400.742976,29.407,-1652.635312796,-1662.1690570331,-1671.058977036,-1542.943602051
gdb_34169,N#CC12CC3C4C1N4C23,3.86806,1.59525,1.3864,4.3731,71.99,-0.2541,0.0097,0.2638,911.8141,0.114966,-379.597083,-379.590896,-379.589952,-379.627595,25.122,-1568.972675371,-1578.422960911,-1586.719884909,-1465.24606518
gdb_57811,CC(O)C#CCCC#C,6.32269,0.48048,0.45984,1.3599,88.62,-0.2531,0.0327,0.2859,2337.2748,0.155507,-385.829898,-385.81892,-385.817976,-385.868438,38.219,-1875.2560532171,-1885.254781623,-1895.923689641,-1750.1853519
gdb_117312,CNCC(=O)OC(C)=N,3.97061,0.82307,0.76334,2.3881,74.17,-0.2295,-0.0092,0.2203,1554.1761,0.156919,-456.37068,-456.360252,-456.359308,-456.407625,35.831,-1780.37480989,-1790.716785719,-1801.385693737,-1653.430994208
gdb_129906,c1c(n2c(n1)onn2)N,3.47264,1.78068,1.18467,3.1668,62.29,-0.2457,-0.0679,0.1778,925.7008,0.079323,-464.930576,-464.923959,-464.923015,-464.961628,24.818,-1195.754167513,-1202.266455915,-1208.784391898,-1111.242510411
gdb_69914,CC12OC1C1NC2C1=O,2.92566,1.70236,1.39471,0.5584,68.54,-0.2547,-0.0087,0.246,945.3095,0.124562,-437.835193,-437.828018,-437.827074,-437.866649,28.281,-1593.641309179,-1603.3595410621,-1612.249461065,-1483.617646173
gdb_42536,O=C1C2C3C(C#N)N2C13,5.96559,1.09505,1.03494,3.2441,68.04,-0.2767,-0.0503,0.2264,1081.193,0.089416,-415.521876,-415.515153,-415.514209,-415.553282,25.308,-1385.4463731591,-1392.7825808781,-1399.893512866,-1295.3956941141
gdb_77906,CC1C2N(C)C(C)C12O,1.96505,1.5332,1.33568,2.0036,82.85,-0.1895,0.0744,0.264,1155.7768,0.191731,-404.293292,-404.283098,-404.282154,-404.327532,38.241,-2016.750547591,-2029.9062737761,-2042.354169809,-1868.6170079971
gdb_109708,CN1C(CO)C11CCC1,2.89935,1.08602,0.97906,1.3564,83.38,-0.2193,0.0658,0.2851,1332.5488,0.193021,-404.298097,-404.288226,-404.287282,-404.333035,36.423,-2019.765728336,-2033.124139928,-2045.572035961,-1872.070190024
gdb_42260,O=C(C#N)C1OC1C#C,2.90744,1.13871,1.01553,3.1022,67.96,-0.29,-0.1042,0.1858,1155.4156,0.074219,-435.430107,-435.421611,-435.420666,-435.464258,29.343,-1340.1314382331,-1345.466519751,-1351.983828225,-1258.540835526
gdb_81300,CN1C2CC1C(=O)OC2,2.77438,1.60182,1.30651,4.9226,71.81,-0.2257,0.0118,0.2375,1023.8908,0.14921,-439.08728,-439.079709,-439.078765,-439.119137,29.481,-1751.4855505481,-1762.732394355,-1772.808306368,-1628.3425568791
gdb_85881,CC1OC(C)(C)C1C#C,2.05874,1.54168,1.13556,1.0945,84.49,-0.2459,0.0406,0.2865,1200.194,0.178814,-387.058996,-387.048811,-387.047867,-387.093753,38.314,-2018.674490185,-2030.947938716,-2042.802838744,-1877.858960549
gdb_42913,O=C1C2CC2C1N1CC1,2.86899,1.42335,1.07158,2.9796,77.48,-0.231,-0.0112,0.2198,1139.7142,0.147679,-401.89963,-401.891749,-401.890805,-401.932607,30.009,-1770.4093394611,-1781.462282987,-1791.538195,-1648.2251795441
gdb_19942,N=C1OCC1C1CC1,4.01011,1.48813,1.1543,2.4967,69.6,-0.2604,0.0275,0.2878,1030.0817,0.143025,-363.845548,-363.838069,-363.837125,-363.877967,27.673,-1640.320448671,-1650.736470562,-1660.220014079,-1526.913257137
gdb_1084,CC(C)(C)CC#C,4.29531,1.67601,1.65965,0.6059,72.66,-0.2593,0.0514,0.3107,881.4735,0.1684,-273.765811,-273.756977,-273.756033,-273.798006,33.308,-1779.070218679,-1790.413698872,-1801.083861908,-1655.157271467
gdb_39993,C1CC11CC2C=CCC12,3.13166,1.47545,1.24268,0.1036,87.03,-0.2323,0.0284,0.2607,1091.915,0.184652,-349.943305,-349.93574,-349.934796,-349.975431,31.032,-2082.7531992291,-2096.6713488491,-2108.526248877,-1940.5427170861
gdb_49863,O=CC1OC(=O)C2NC12,3.56987,1.29378,1.05262,3.8627,61.93,-0.2573,-0.043,0.2143,1073.2221,0.100779,-473.833447,-473.825984,-473.82504,-473.866292,26.984,-1456.2124456161,-1463.97222191,-1471.676149903,-1360.175330711
gdb_47735,O=C1COCCC11CN1,2.5815,1.664,1.14321,2.3894,72.37,-0.2443,-0.033,0.2113,1068.5755,0.149292,-439.080992,-439.073235,-439.072291,-439.113341,29.923,-1747.5397739561,-1758.6699010891,-1768.745813102,-1624.705514715
gdb_115923,COC1CC2NC2CO1,3.71664,1.17385,0.98397,2.8537,75.63,-0.2432,0.0703,0.3135,1240.8104,0.172296,-440.256338,-440.247966,-440.247022,-440.289489,31.817,-1857.2283471561,-1869.7496617421,-1881.011565765,-1721.5263883611
gdb_125734,Cc1cc(c(=O)on1)O,3.26673,1.40235,0.98719,3.8752,69.09,-0.255,-0.0707,0.1843,1121.2147,0.100527,-473.848366,-473.840731,-473.839787,-473.880518,28.595,-1465.574252387,-1473.226097133,-1480.930025126,-1369.102273745
gdb_38012,C1C2C=C3CC4C2N1C34,3.42552,2.1499,1.79853,1.3744,80.51,-0.2055,-0.0268,0.1786,818.1651,0.150885,-364.679226,-364.673493,-364.672548,-364.708769,25.734,-1768.7796985881,-1781.1811589551,-1791.256443459,-1644.6966964371
gdb_1052,COc1[nH]ccn1,7.73587,2.15357,1.70266,2.1716,55.34,-0.2009,0.0513,0.2522,703.9166,0.103673,-340.667053,-340.660679,-340.659735,-340.697351,22.797,-1283.899729234,-1291.453682576,-1298.565869582,-1198.037045255
gdb_130496,c1c2c(cnn1)non2,4.2415,1.69505,1.21106,0.6199,64.28,-0.2696,-0.1239,0.1456,886.7179,0.068273,-447.66347,-447.657856,-447.656912,-447.693562,21.526,-1177.089539817,-1183.343294511,-1189.268234489,-1098.96906188
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_15427,CCCC1CN1CC,4.92561,0.85108,0.78307,1.2181,83.57,-0.219,0.0892,0.3082,1572.7636,0.210818,-330.306256,-330.296381,-330.295436,-330.341481,35.623,-2065.0668580641,-2079.3113123641,-2092.352204402,-1913.5635951401
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_36789,C#CCCCOC1CC1,7.62616,0.50049,0.49117,1.3768,86.46,-0.2471,0.0568,0.3039,2232.9164,0.179796,-387.032322,-387.022058,-387.021114,-387.068928,36.783,-2001.9363151191,-2014.1601904391,-2026.015090467,-1862.2810496241
gdb_75508,CC1=CCCC2OCC12,2.23193,1.77719,1.08386,1.7535,84.03,-0.2333,0.0229,0.2562,1157.679,0.184364,-387.095184,-387.086975,-387.086031,-387.1279,32.032,-2041.3827858771,-2054.8961921921,-2066.75109222,-1899.2865103721
gdb_70429,CC12OC1CC21CCC1,2.67433,1.52792,1.29288,1.8025,81.88,-0.2414,0.0799,0.3213,1091.3347,0.181965,-387.049689,-387.041229,-387.040285,-387.082439,33.303,-2012.8342639221,-2026.190165478,-2038.045065506,-1870.759323723
gdb_35607,N#CC1CN=C2OCC12,2.65574,1.67606,1.27641,4.5689,69.13,-0.2687,-0.0095,0.2592,978.3016,0.114617,-416.791667,-416.784549,-416.783605,-416.823522,26.809,-1554.400033864,-1563.2654810161,-1571.562405014,-1451.260144588
gdb_82058,OC1C2CN2C11COC1,2.77611,1.53251,1.29354,3.4736,71.0,-0.2439,0.055,0.2989,1027.6393,0.147561,-439.004139,-438.996111,-438.995167,-439.036859,30.432,-1699.3138247791,-1710.2738969731,-1720.349808986,-1576.712371377
gdb_121221,OCCC1COC1C=O,2.75969,0.92198,0.775,4.3967,72.12,-0.2431,-0.0289,0.2142,1480.0601,0.157033,-460.134431,-460.124671,-460.123727,-460.170656,33.573,-1793.0015459881,-1803.7633253381,-1814.432233356,-1665.9661139921
gdb_34828,N#CC1C2NC1C21CO1,5.35609,1.08071,1.00916,4.8941,71.09,-0.2637,0.0216,0.2853,1137.7471,0.113376,-416.711396,-416.704226,-416.703282,-416.743054,27.494,-1504.029258925,-1512.862075609,-1521.158999607,-1400.765750376
gdb_4642,Cc1cc(c[nH]1)C#N,6.68263,1.26253,1.06899,6.7056,72.26,-0.2258,-0.0039,0.2219,1046.7888,0.10908,-341.651497,-341.644215,-341.643271,-341.68313,26.554,-1506.9660010451,-1514.839983977,-1522.544539479,-1413.0699468481
gdb_131554,OC1COC2=C1C=NO2,3.18811,1.59799,1.15062,2.753,63.11,-0.2373,-0.0047,0.2326,993.3211,0.102574,-473.796832,-473.789911,-473.788967,-473.828439,26.242,-1433.2362035811,-1441.3360897531,-1449.040017746,-1336.4222325341
gdb_28269,C1Oc2c(oc(n2)O)O1,5.14754,1.33258,1.07223,0.3949,56.19,-0.1898,0.0101,0.1999,1006.7665,0.078728,-509.736156,-509.729482,-509.728538,-509.76728,24.918,-1258.8282346481,-1265.305382546,-1271.8233185291,-1174.826114854
gdb_31760,CCc1cc2n(c1)CC2,4.99338,0.97507,0.87838,1.9505,89.42,-0.1923,0.0554,0.2477,1391.9914,0.172432,-366.022389,-366.013783,-366.012839,-366.05662,31.972,-1983.774949641,-1996.150682139,-2007.412586162,-1849.2627479101
gdb_121922,COCCC(O)C(C)C,3.84747,0.6172,0.59083,0.4371,86.72,-0.2487,0.0665,0.3152,2037.7553,0.225659,-426.622268,-426.61033,-426.609386,-426.660032,42.299,-2234.7716470421,-2249.4986557631,-2263.725539811,-2068.8450897531
gdb_56144,CC(=O)OCC(C)(C)O,3.14692,0.84959,0.78998,3.2623,75.9,-0.2686,0.0164,0.2851,1553.7339,0.177617,-461.410219,-461.398843,-461.397899,-461.448062,39.797,-1965.7183781661,-1977.24320846,-1989.098108488,-1826.32729396
gdb_57422,CC(C)(C)C1OC1(C)C,2.52339,1.10122,1.04313,1.653,89.19,-0.2519,0.0755,0.3273,1384.6766,0.225012,-389.491865,-389.48063,-389.479685,-389.52744,42.565,-2289.6184436781,-2304.7872187351,-2319.013475274,-2122.5742928601
gdb_27439,c1c(cncnc1=O)N,2.56715,1.68695,1.09941,6.0772,74.77,-0.2404,-0.0858,0.1546,1041.3411,0.102332,-432.893871,-432.88634,-432.885396,-432.925814,28.511,-1469.929792356,-1477.646898038,-1485.350826031,-1373.222497839
gdb_128874,C(#Cc1nnon1)C#N,10.17687,0.68444,0.6413,1.5513,72.96,-0.3132,-0.1196,0.1936,1527.8656,0.042087,-446.443252,-446.436304,-446.43536,-446.475586,23.714,-1039.243382769,-1042.882934969,-1047.621882937,-975.900741782
gdb_91358,CC1CC2CC(C)C1O2,1.96327,1.95902,1.34163,1.3808,83.16,-0.2465,0.0725,0.319,1097.0446,0.20852,-388.310816,-388.302463,-388.301518,-388.343458,33.652,-2176.3511866511,-2191.5513371581,-2204.591601687,-2020.8375137081
gdb_95836,OC1CCC(O)COC1,2.85426,1.15314,0.87883,1.3601,74.46,-0.2438,0.0682,0.3121,1323.4023,0.183298,-461.353347,-461.344218,-461.343274,-461.387271,35.04,-1930.0306863181,-1942.9655293351,-1954.8204293631,-1788.180394341
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_71098,OC12CC3C(C1)C23C#C,2.62824,1.58396,1.33541,1.9886,81.11,-0.2216,0.0384,0.26,1018.734,0.134751,-384.607764,-384.599684,-384.59874,-384.640199,31.706,-1736.207588925,-1746.2477329251,-1755.730648933,-1620.676906935
gdb_130092,c1c2n(nc1N)CCC2,4.63006,1.23175,0.9963,2.2837,80.25,-0.1899,0.0413,0.2312,1179.7931,0.152119,-398.166219,-398.158647,-398.157703,-398.198145,29.505,-1776.821226423,-1788.067442721,-1798.143354734,-1653.617364381
gdb_100401,COC(N)=NC(C)C#C,2.56092,1.08593,0.85694,1.3287,80.54,-0.2338,0.0447,0.2785,1401.4122,0.156684,-419.182956,-419.1725,-419.171556,-419.218412,37.856,-1799.252163137,-1809.577196223,-1820.246104241,-1671.630010226
gdb_91551,OC1CC2NC12C1CN1,2.95226,1.3642,1.132,2.958,75.15,-0.2409,0.0699,0.3108,1127.948,0.160904,-419.126634,-419.118485,-419.11754,-419.160257,31.436,-1763.9096012391,-1775.6822975881,-1786.350578097,-1635.1372243311
gdb_4712,c1cc(oc1C=O)N,4.90416,1.51645,1.15933,5.2676,69.6,-0.2077,-0.0399,0.1678,954.3639,0.096207,-398.643887,-398.63693,-398.635985,-398.675033,25.802,-1377.785743287,-1384.974486391,-1392.085418379,-1290.065632668
gdb_21101,Cn1c(c(nn1)N)N,3.52023,2.05876,1.32173,3.9318,64.49,-0.2087,0.0186,0.2273,892.4661,0.120498,-392.154407,-392.146234,-392.145289,-392.186906,28.971,-1376.048798375,-1384.250341005,-1392.547265003,-1275.086365329
gdb_60541,CC(C1CO1)C1(C)CO1,2.86694,1.12491,1.07992,2.1252,77.98,-0.2617,0.0825,0.3443,1254.1791,0.180241,-424.187134,-424.177477,-424.176533,-424.221705,35.833,-1962.4063856641,-1975.010531438,-1986.865431466,-1821.218115682
gdb_116610,CCN=C1OCC11CO1,3.3357,0.99418,0.84416,2.2078,77.45,-0.2559,0.0043,0.2602,1414.6537,0.146215,-439.05122,-439.042267,-439.041323,-439.086152,31.964,-1728.857576008,-1739.237202377,-1749.31311439,-1607.644172514
gdb_128225,CNC1=CN=NNC1=N,2.76396,1.51575,0.98498,2.8667,80.41,-0.2054,-0.0387,0.1666,1147.4534,0.126262,-430.23377,-430.225543,-430.224599,-430.266838,30.36,-1522.001744194,-1531.058581591,-1539.948501594,-1412.269245364
gdb_35678,N#CC1CNC(C1)C#N,4.53225,0.90866,0.80177,1.3842,74.12,-0.272,0.0005,0.2725,1348.3756,0.126878,-396.95473,-396.946487,-396.945543,-396.989604,29.562,-1644.452595436,-1653.500647707,-1662.39056771,-1536.469591698
gdb_100873,CCC(C#N)C(O)CO,2.42682,1.03075,0.75773,3.0657,75.81,-0.2788,0.0338,0.3127,1501.5077,0.16899,-440.299609,-440.288967,-440.288023,-440.335628,37.769,-1884.381289095,-1895.4781582511,-1906.7400622741,-1750.479026112
gdb_72852,CC12CCN1C(C2)C#N,3.07217,1.25444,1.08316,5.1611,79.82,-0.2361,0.0159,0.2521,1174.6686,0.159735,-382.046529,-382.038152,-382.037207,-382.079864,31.947,-1850.3188455571,-1861.9490973631,-1872.617377872,-1721.621769729
gdb_46745,O=C1COC2C3CN3C12,2.79055,1.8582,1.40845,2.2064,67.24,-0.2458,-0.0452,0.2006,920.0909,0.125116,-437.838964,-437.831944,-437.831,-437.870959,26.904,-1596.007645618,-1605.823141396,-1614.713061399,-1486.322209963
gdb_16654,OC1CC2CN2C1=O,3.47779,2.2001,1.52536,3.0495,60.46,-0.2558,-0.0192,0.2366,810.2469,0.12007,-399.800857,-399.794123,-399.793179,-399.831761,25.806,-1475.9432111031,-1485.048994202,-1493.346545709,-1374.700281534
gdb_85080,CC1OC(=O)C(O)C=C1,3.05208,1.37458,0.99765,3.9075,70.29,-0.2618,-0.012,0.2499,1165.0694,0.135293,-459.004676,-458.996388,-458.995443,-459.037774,31.45,-1711.9217356071,-1721.830102717,-1731.312391216,-1596.2950447401
gdb_65322,CC1(NC1C#C)C1CC1,2.94722,1.07877,1.02386,2.0051,85.96,-0.2399,0.0378,0.2777,1288.5858,0.169292,-365.940661,-365.931233,-365.930289,-365.974922,35.862,-1932.489894089,-1944.3498141891,-1955.611718212,-1797.996517628
gdb_10983,CC12CC(CC1)C2O,2.62497,2.27184,1.86446,1.4695,73.73,-0.2475,0.0671,0.3146,854.9154,0.178514,-349.004578,-348.996991,-348.996047,-349.035709,30.559,-1888.374756371,-1901.389293031,-1912.651824563,-1754.4109975061
gdb_22872,ON=C1CNC(=O)C1O,3.19174,1.25536,0.93137,3.488,65.49,-0.2546,-0.0195,0.2351,1172.0388,0.112444,-491.072206,-491.063799,-491.062855,-491.105726,30.846,-1457.089075689,-1465.144408722,-1473.44133272,-1354.481941554
gdb_131943,Cn1cccc1N(=O)=O,2.81157,1.66665,1.05323,4.7537,75.35,-0.2437,-0.0719,0.1718,1062.1159,0.113642,-453.902298,-453.89464,-453.893696,-453.934848,28.138,-1487.14612928,-1495.672094063,-1503.969018061,-1384.186335087
gdb_111536,OCC1C2N1CC21CO1,5.08826,0.90509,0.85412,1.8221,72.81,-0.2436,0.0669,0.3105,1357.0765,0.147191,-439.002665,-438.994479,-438.993535,-439.035731,31.1,-1698.388876513,-1709.2498022851,-1719.325714298,-1576.004541225
gdb_55639,CC(C)(CC(=O)N)C#N,2.89619,1.01829,0.90646,4.2168,76.07,-0.2642,0.0101,0.2743,1339.5391,0.156996,-419.26832,-419.257697,-419.256753,-419.305279,37.839,-1852.8188414131,-1863.0390804961,-1873.7079885141,-1726.139834529
gdb_48007,O=CC#CC1CC2NC12,5.2275,0.71598,0.68467,5.4519,82.11,-0.2453,-0.0546,0.1907,1608.1709,0.123691,-400.673325,-400.664859,-400.663914,-400.708513,29.792,-1628.74353513,-1637.652280403,-1646.541572897,-1521.317759384
gdb_68477,CC12CC(C1)CCCO2,2.58162,1.65753,1.26129,1.178,84.9,-0.2356,0.08,0.3155,1108.9139,0.207907,-388.293127,-388.285028,-388.284084,-388.324906,33.9,-2165.2511799501,-2180.6107177431,-2193.651609781,-2009.1959667401
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_105101,CCC1(CC1)C1CCO1,3.18486,1.11187,0.95329,1.7065,85.21,-0.2432,0.0825,0.3257,1349.2271,0.205486,-388.263085,-388.253524,-388.252579,-388.29818,35.795,-2146.3995545721,-2160.8416742071,-2173.881938736,-1992.4251612061
gdb_55572,C(C#N)C(=O)CC(=O)N,3.46744,0.89062,0.78141,6.9039,67.68,-0.2734,-0.0442,0.2293,1410.4349,0.110698,-454.009232,-453.999698,-453.998754,-454.045226,32.729,-1554.248176686,-1561.596934585,-1569.893858583,-1453.449523489
gdb_17151,N#CC12CC3C1NC23,4.17742,2.01592,1.61847,5.3113,66.85,-0.2503,0.0164,0.2666,782.3492,0.109146,-341.499002,-341.493018,-341.492074,-341.529052,23.466,-1411.27401609,-1419.9625057041,-1427.667061206,-1316.384615146
gdb_99316,NCC(=O)OCC1CO1,5.70448,0.64861,0.60741,2.2207,69.91,-0.2475,0.012,0.2595,1807.0287,0.146018,-476.218575,-476.208645,-476.2077,-476.255816,33.566,-1697.19849194,-1706.964414507,-1717.039699011,-1577.177983055
gdb_129981,C(CO)c1nc(on1)N,4.84111,0.80982,0.72651,4.1503,67.72,-0.2435,0.0052,0.2487,1502.1493,0.124863,-471.211478,-471.202721,-471.201777,-471.245714,31.491,-1532.212570642,-1540.936828269,-1549.826748272,-1423.317168818
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_20567,CC(O)C1=CNN=C1,4.52633,1.49652,1.1682,1.429,65.83,-0.2374,0.0204,0.2579,993.631,0.132124,-379.93995,-379.932309,-379.931365,-379.97237,28.274,-1550.9543819451,-1560.379567125,-1569.270114637,-1443.925191887
gdb_20996,Cc1cn(nc1N)C,3.66324,1.75107,1.20469,1.745,73.1,-0.1913,0.0386,0.2299,1004.6071,0.143092,-360.071531,-360.062899,-360.061955,-360.105233,30.553,-1621.251705179,-1630.9435816841,-1640.427125201,-1508.289417526
gdb_112100,CCN1C=CCNC1=O,2.75749,1.42359,1.02273,2.919,79.46,-0.2019,0.0148,0.2167,1196.8186,0.160998,-419.265265,-419.256235,-419.255291,-419.300433,32.581,-1850.901801418,-1862.1216623381,-1872.790570356,-1723.098925915
gdb_15136,C1CC1CCCC=O,8.38463,0.65464,0.63796,2.8077,76.99,-0.2473,-0.0187,0.2286,1736.9624,0.17553,-349.005089,-348.995915,-348.994971,-349.040359,32.173,-1888.69541347,-1900.7140933471,-1911.976624879,-1757.328914356
gdb_73136,OC12CCC1CC1NC21,2.38095,1.78017,1.56551,2.4118,77.19,-0.2347,0.0696,0.3043,978.67,0.173109,-403.123142,-403.115575,-403.114631,-403.154631,31.374,-1910.322511155,-1923.3495979951,-1934.611502018,-1773.8336560741
gdb_99169,CNC(=O)CC1CCC1,4.31102,0.73006,0.72457,3.2552,84.32,-0.2412,0.0369,0.2781,1700.3358,0.194021,-404.376483,-404.36628,-404.365336,-404.413948,36.06,-2068.95364881,-2082.103727414,-2094.551623447,-1922.843825741
gdb_58721,CN(C)C1(COC1)C=O,2.24587,1.41289,1.23696,1.0284,75.17,-0.2096,-0.0316,0.1779,1141.6431,0.16864,-440.245807,-440.23615,-440.235206,-440.280064,34.969,-1850.6200498771,-1862.335015398,-1873.596919421,-1715.612116036
gdb_107960,CC12NC3C1NC23CO,2.73257,1.35493,1.30425,0.8255,75.53,-0.2224,0.0535,0.2759,1090.8526,0.159229,-419.089943,-419.081456,-419.080512,-419.123044,32.501,-1740.88566852,-1752.446266827,-1763.115174845,-1611.785731914
gdb_1885,CC1CCC(C)=C1,5.13505,1.89288,1.4927,0.2785,74.16,-0.2244,0.0345,0.2589,885.4255,0.172142,-273.812881,-273.805312,-273.804368,-273.84417,28.538,-1808.607067309,-1820.7443463871,-1831.414509423,-1684.1255969431
gdb_27700,Cc1nc(c(o1)C#C)N,2.9114,1.33544,0.92148,1.0637,82.1,-0.1936,-0.0128,0.1808,1218.0249,0.111688,-416.823862,-416.815045,-416.814101,-416.857344,32.324,-1574.602686119,-1582.40199548,-1590.698919478,-1472.483753986
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_23715,c1cc(ccc1F)F,5.67875,1.42772,1.14089,0.0,59.16,-0.2396,-0.0203,0.2192,905.9268,0.084008,-430.656668,-430.650749,-430.649804,-430.686779,23.041,-1341.2904473561,-1348.2426195671,-1354.76055555,-1260.0889002291
gdb_72994,CC12CCC1C2(C)C=O,2.33798,1.55412,1.2439,2.5558,84.07,-0.2457,-0.022,0.2237,1125.1328,0.180735,-387.082556,-387.073178,-387.072234,-387.116131,35.519,-2033.4586022251,-2046.2384505191,-2058.093350547,-1891.9013569511
gdb_14736,COC=NCCCO,5.01987,0.70078,0.6245,2.063,72.65,-0.245,0.0269,0.2719,1753.162,0.163062,-402.179567,-402.169396,-402.168452,-402.215963,33.788,-1712.9019046651,-1723.4051503071,-1734.074685834,-1588.36333098
gdb_43031,O=C1C2CC3C2C13C#N,2.89121,1.66665,1.22048,5.7598,71.76,-0.2642,-0.022,0.2422,978.137,0.101777,-399.529783,-399.522875,-399.521931,-399.561234,26.496,-1539.0122581661,-1547.121556973,-1554.825484966,-1442.6124430591
gdb_7673,CC1(O)CC2CCC12,3.55473,1.75594,1.56916,1.2285,74.07,-0.2479,0.0756,0.3235,920.6918,0.176723,-348.98049,-348.972514,-348.971569,-349.0128,31.442,-1873.259319579,-1886.029755238,-1897.291659261,-1740.035393825
gdb_27777,Cc1cc(oc(=O)c1)N,2.04779,1.7534,0.95065,5.4443,79.07,-0.2029,-0.03,0.1729,1187.1981,0.12419,-437.965515,-437.957119,-437.956175,-437.998401,31.781,-1675.4195370771,-1684.371580471,-1693.261500474,-1566.293211941
gdb_55898,CC(=O)CC1NC1C=O,3.74076,0.76774,0.68305,1.8492,74.45,-0.2505,-0.03,0.2205,1621.9709,0.144461,-439.087661,-439.077855,-439.076911,-439.12416,33.918,-1751.7246314771,-1761.568992669,-1771.644904682,-1631.494534586
gdb_120329,COCC1C2CCOC12,3.3665,0.96777,0.92999,1.9915,79.1,-0.2361,0.0838,0.3199,1391.2986,0.182907,-424.195224,-424.186243,-424.185298,-424.229871,32.806,-1967.4829334741,-1980.5112753321,-1992.365547851,-1826.3423541761
gdb_4807,[NH3+]CC1=CC([O-])=CO1,5.67499,0.84043,0.73485,7.3182,79.69,-0.1896,-0.1091,0.0805,1495.7584,0.113196,-399.763237,-399.753055,-399.752111,-399.803094,32.998,-1452.3363225231,-1459.2784545901,-1467.5760060971,-1356.7114810311
gdb_78762,CC1C2C3C2(C)CC13C,2.46352,1.52901,1.24114,0.2286,89.9,-0.2354,0.0917,0.3271,1169.3223,0.204816,-351.124598,-351.115452,-351.114508,-351.157536,36.393,-2196.173568452,-2210.8767318311,-2223.917623869,-2041.1016618451
gdb_87590,CC1CC11C=CC2NC12,3.20271,1.31135,1.21479,1.3654,85.62,-0.2205,0.015,0.2355,1133.383,0.17218,-365.980968,-365.973011,-365.972067,-366.013168,31.984,-1957.7828993521,-1970.5658851911,-1981.827789214,-1821.9962268421
gdb_14288,OC1C2CC(=N)OC12,3.74621,1.87648,1.8281,3.2222,61.36,-0.2462,0.0281,0.2743,787.5329,0.119831,-399.793451,-399.78657,-399.785626,-399.824576,26.175,-1471.2958794491,-1480.309418725,-1488.606970232,-1370.1916293691
gdb_124699,CC(CO)C1=NOC=N1,4.02973,0.99059,0.85231,0.3776,69.24,-0.2709,-0.0234,0.2475,1323.1923,0.135793,-455.143433,-455.134652,-455.133708,-455.17774,31.141,-1638.1178920811,-1647.716269745,-1657.199185753,-1522.889669429
gdb_19829,OC1CC2C3OC3C12,3.51332,2.35123,1.9532,2.759,62.49,-0.2461,0.0632,0.3093,736.1343,0.131517,-383.671733,-383.665541,-383.664596,-383.701732,25.429,-1543.5209103311,-1553.8559835611,-1562.745903564,-1435.3327111501
gdb_97670,CCC#CC1(CCC1)C,3.77579,0.71306,0.67147,0.0837,96.47,-0.2352,0.0597,0.2949,1833.379,0.20444,-351.131742,-351.121223,-351.120278,-351.169536,38.303,-2200.656492748,-2214.4980862701,-2227.538350799,-2048.6317698451
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_61423,CC(OC(C)=O)C(C)=O,2.93729,0.96321,0.85445,1.2693,73.12,-0.2497,-0.0194,0.2303,1439.5428,0.154284,-460.224954,-460.213934,-460.21299,-460.263398,36.867,-1849.8055431951,-1859.776661205,-1870.445569223,-1724.16255367
gdb_49897,O=CC1OC(=O)NC=C1,2.41051,1.78924,1.32533,5.554,64.61,-0.2348,-0.0424,0.1924,956.925,0.101133,-473.872847,-473.865227,-473.864283,-473.905503,27.818,-1480.9363002161,-1488.597557597,-1496.30148559,-1384.78058611
gdb_40059,C1NC11CC2COC1O2,3.2902,1.5681,1.46044,1.0971,70.18,-0.2419,0.0763,0.3182,958.6492,0.150546,-439.05966,-439.052841,-439.051897,-439.090833,27.72,-1734.1537519681,-1745.8724825431,-1755.948394556,-1610.581542143
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_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_56635,CC(C#N)C1(C)CN1C,2.06297,1.39059,1.14149,3.9845,83.13,-0.2368,0.0315,0.2683,1220.7019,0.180554,-383.261512,-383.251282,-383.250338,-383.296388,37.566,-1984.87999299,-1997.1245761071,-2008.979476135,-1843.778946759
gdb_47380,O=C1COCC(C1)C#C,2.31097,1.48053,1.19003,2.8014,73.67,-0.237,-0.0267,0.2103,1095.3981,0.135237,-421.808258,-421.79993,-421.798986,-421.841498,31.317,-1725.3435256081,-1735.227419867,-1744.710335875,-1610.061964691
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_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_108365,CC1(C)N2CCC12CO,2.35112,1.5143,1.14557,2.0792,82.04,-0.2302,0.0766,0.3068,1177.9577,0.193573,-404.306606,-404.297133,-404.296189,-404.340323,36.705,-2025.105202417,-2038.713362591,-2051.161258624,-1876.643475616
gdb_47499,O=C1CCCC2(CO2)C1,2.65354,1.45805,1.09777,3.861,75.43,-0.2386,-0.0145,0.2241,1133.9694,0.1599,-423.046536,-423.038557,-423.037612,-423.079226,31.076,-1874.5224951961,-1886.4024955841,-1897.070776093,-1745.524842557
gdb_80796,CC1C2CC1(C#N)N2C,1.96743,1.81065,1.13163,4.1825,82.1,-0.2359,0.0091,0.245,1140.2162,0.158859,-382.008303,-381.999595,-381.99865,-382.041372,33.162,-1826.3316865231,-1837.7542328501,-1848.422513359,-1697.4676933011
gdb_106159,CCC12C3CC1CC2C3,2.61683,1.43803,1.41394,0.3551,88.49,-0.2494,0.0799,0.3293,1118.1723,0.207418,-351.126806,-351.118579,-351.117635,-351.159369,33.199,-2197.559108324,-2212.8389524741,-2225.879844512,-2042.2518858421
gdb_51824,O=COC1CCN=CO1,4.80256,0.93582,0.81568,2.8473,67.62,-0.2685,-0.0096,0.2589,1337.692,0.124846,-475.058161,-475.050118,-475.049173,-475.091798,28.593,-1596.8798831281,-1606.05280969,-1614.942102184,-1487.968793579
gdb_8827,COC(=O)C(C)C#C,3.06665,1.51743,1.15349,1.492,67.17,-0.2593,0.0044,0.2637,1066.2938,0.127246,-383.740214,-383.730833,-383.729889,-383.775237,32.097,-1586.49335416,-1594.827301189,-1603.717848701,-1481.457760195
gdb_99761,CC(C)C(CO)C(C)C,1.80098,1.22335,0.88107,1.4278,92.23,-0.2593,0.0727,0.332,1514.0846,0.249648,-390.694306,-390.68226,-390.681316,-390.732031,44.465,-2416.309373233,-2432.7463439791,-2448.159220037,-2237.2434049931
gdb_88269,CC1OC1C(=O)C(N)=N,3.15701,1.06696,0.95154,3.0519,72.63,-0.2524,-0.0644,0.188,1283.7876,0.134434,-455.147958,-455.13865,-455.137706,-455.182501,33.877,-1640.9573703061,-1650.225050727,-1659.707966735,-1525.8772397781
gdb_25002,N=C1CN2C=CN=C2O1,5.04745,1.39467,1.10031,2.973,68.86,-0.2218,-0.0134,0.2084,1015.8275,0.104385,-432.909017,-432.902516,-432.901572,-432.940132,24.995,-1479.43404367,-1487.797483622,-1495.501411615,-1382.207171701
gdb_117919,CCCC(O)C(=O)C=O,2.30658,0.97624,0.75555,0.8872,74.32,-0.2657,-0.1088,0.1569,1535.3145,0.15553,-460.183936,-460.173498,-460.172554,-460.220336,36.192,-1824.0663790331,-1834.402707281,-1845.071615299,-1697.140761112
gdb_14708,CCOC=NCC=O,10.11198,0.61788,0.61479,4.2606,71.44,-0.2408,-0.0204,0.2204,1800.4974,0.138585,-401.00215,-400.992554,-400.99161,-401.039057,31.372,-1601.913760326,-1611.000718155,-1620.484261672,-1491.066805512
gdb_44157,O=C1CC2C(CC#C)C12,2.99655,1.13042,0.96602,3.286,78.4,-0.243,-0.0143,0.2287,1242.3803,0.134461,-384.642889,-384.634535,-384.63359,-384.676565,31.609,-1758.2488425501,-1768.1170490841,-1777.599337583,-1643.4968992291
gdb_92089,OC1CC2CC2CC1O,2.56831,1.50393,1.23731,1.9797,77.18,-0.2523,0.0611,0.3134,1099.3867,0.184857,-424.225589,-424.217378,-424.216434,-424.257828,33.427,-1986.5372442591,-2000.0487680471,-2011.903668075,-1843.8856232891
gdb_22579,C1C(=NO)CNC(=O)N1,4.2881,1.04436,0.87532,3.3203,68.75,-0.2427,-0.006,0.2368,1251.388,0.126324,-471.208538,-471.200396,-471.199452,-471.241551,30.474,-1530.367694182,-1539.4778698441,-1548.367789847,-1420.704848851
gdb_46922,O=C1NCC2CC2CN1,3.34642,1.34832,1.04566,4.033,75.58,-0.2323,0.0561,0.2884,1143.3395,0.163184,-419.23842,-419.230504,-419.22956,-419.270798,31.167,-1834.0563223131,-1845.975228259,-1856.644136277,-1704.5026967001
gdb_102361,CNC(CO)(C=O)C#C,1.93868,1.42641,1.15228,2.2527,75.37,-0.2325,-0.0401,0.1924,1175.5919,0.144525,-439.035879,-439.025694,-439.02475,-439.070932,36.593,-1719.2309604391,-1728.83749572,-1738.913407733,-1598.093485534
gdb_19757,OC1C2C3CC1CC23,3.54151,2.20542,2.12965,1.6344,68.97,-0.2494,0.0784,0.3277,751.6145,0.157535,-347.81437,-347.808245,-347.8073,-347.844151,25.922,-1769.360144413,-1781.5149937431,-1791.590905756,-1647.9202101701
gdb_72604,CC12CCC1(C)N1CC21,2.05293,1.88655,1.59436,1.5377,85.07,-0.2248,0.0869,0.3117,1032.2265,0.194173,-367.169353,-367.160759,-367.159815,-367.201718,34.588,-2075.6535624031,-2089.8139304971,-2102.26182653,-1926.5994671061
gdb_75288,CC1=CCC2C3CC3C12,2.64677,1.71052,1.31682,0.3302,86.84,-0.2255,0.0337,0.2591,1059.9268,0.184562,-349.943032,-349.935365,-349.934421,-349.974811,31.355,-2082.5818892721,-2096.4360329741,-2108.290933002,-1940.153661506
gdb_108618,CC1=C(CO)C2CC1C2,2.71266,1.37343,1.07289,1.3998,85.71,-0.2012,0.033,0.2341,1203.6143,0.182878,-387.059291,-387.050425,-387.049481,-387.093038,33.77,-2018.85960534,-2031.9607382421,-2043.81563827,-1877.410291614
gdb_124443,CC(C)(C)c1cnoc1,3.09872,1.16974,1.04523,3.3422,79.71,-0.2537,-0.0077,0.246,1236.5215,0.169934,-403.154275,-403.145188,-403.144244,-403.188098,34.472,-1929.8587488521,-1941.9320220121,-1953.193926035,-1794.8344997771
gdb_3385,CCC1C2CCC12,5.11263,1.85675,1.79328,0.181,70.73,-0.2471,0.09,0.3371,822.4858,0.17273,-273.757658,-273.750546,-273.749602,-273.788725,27.265,-1773.954137802,-1786.378188493,-1797.048351529,-1649.333360438
gdb_72913,OC12CCC1C1NC1C2,2.64705,1.78555,1.40886,1.2781,77.2,-0.2363,0.0736,0.3099,990.4654,0.173089,-403.122138,-403.11458,-403.113636,-403.153673,31.32,-1909.6924921191,-1922.7252265401,-1933.987130563,-1773.2325024521
gdb_33336,N#CC#CC1OC1C#N,3.21166,0.87337,0.71607,5.5682,74.66,-0.3045,-0.0786,0.2259,1435.7871,0.064795,-414.365977,-414.357916,-414.356971,-414.399773,27.532,-1287.960967482,-1292.680462671,-1298.60477514,-1212.780996719
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_47588,O=C1CCCC2CCN12,2.23524,1.92226,1.11954,4.0067,79.88,-0.2295,0.034,0.2635,1105.2589,0.174162,-403.18791,-403.180123,-403.179179,-403.220366,30.324,-1950.9650140671,-1963.854048927,-1975.11595295,-1815.0829601891
gdb_19347,O=CC12NC1C1CC21,5.49959,1.64368,1.5078,2.8161,67.09,-0.2209,-0.0347,0.1862,840.5454,0.118937,-362.586347,-362.579824,-362.57888,-362.616821,25.537,-1478.012108276,-1487.250923283,-1495.54847479,-1376.755373509
gdb_71816,OC12CC3C4CC4C1C23,3.32217,1.58559,1.47035,1.0734,77.14,-0.2351,0.0826,0.3176,963.5229,0.161449,-385.837876,-385.831031,-385.830087,-385.868566,29.512,-1880.262320019,-1892.8545431221,-1903.52345114,-1750.2656730521
gdb_84461,CC1C=CC2(NC12)C#C,4.10649,1.18373,1.0392,1.2253,85.25,-0.2284,0.0019,0.2303,1184.2729,0.14744,-364.762861,-364.754609,-364.753665,-364.795266,32.526,-1821.261413803,-1832.0821789991,-1842.158091012,-1698.9743424101
gdb_9049,CC(NCC#N)C#C,4.60394,0.95697,0.82398,4.2863,72.05,-0.2517,0.0109,0.2626,1328.2907,0.128574,-342.746262,-342.737177,-342.736233,-342.780527,31.927,-1566.089271516,-1574.608961209,-1583.499508721,-1460.473859235
gdb_23069,CC12OC3C1C2C3=NO,4.65331,1.13856,1.07125,2.2228,73.28,-0.2303,0.0153,0.2457,1141.2159,0.122581,-437.769638,-437.761778,-437.760833,-437.801801,30.386,-1552.5049566841,-1561.7933449021,-1570.682637396,-1442.9249425411
gdb_7907,CC1NC(=O)C(C)=C1,3.45311,1.75936,1.2548,3.8476,71.95,-0.2395,-0.0176,0.2219,986.0261,0.142175,-363.927675,-363.919419,-363.918475,-363.960474,30.04,-1691.855880314,-1701.784327712,-1711.267871229,-1578.6871422
gdb_48454,O=CC1(COC1=O)C#C,1.8886,1.71351,1.27314,3.3503,65.49,-0.2704,-0.0603,0.2102,1024.5673,0.086483,-456.550147,-456.541769,-456.540825,-456.58372,29.397,-1427.3859371741,-1433.683617498,-1440.7945494861,-1338.799236626
gdb_39297,C1C2OCC3CCC2C13,2.55624,1.98897,1.78426,1.3534,79.91,-0.2362,0.0794,0.3157,915.2513,0.187674,-387.093972,-387.087487,-387.086542,-387.124375,28.331,-2040.6222449691,-2055.2174768,-2067.071749319,-1897.074541147
gdb_96042,CC1CCOC1CC=O,2.64737,1.08309,0.83659,4.0481,79.33,-0.2393,-0.0155,0.2238,1406.4682,0.181722,-424.245882,-424.23634,-424.235396,-424.28145,34.29,-1999.2712843961,-2011.947593705,-2023.802493733,-1858.708640887
gdb_121865,CC(CCCO)C(C)=O,3.6727,0.6115,0.57623,1.4491,83.04,-0.2387,-0.0085,0.2301,1995.8983,0.202109,-425.449223,-425.437489,-425.436545,-425.487735,40.48,-2126.5269720511,-2139.6048871201,-2152.6457791581,-1974.440753266
gdb_38518,C1C2CC3=CCOC1C23,2.94064,1.96711,1.43165,1.3204,80.28,-0.2355,0.0047,0.2402,938.9815,0.161957,-385.849358,-385.842643,-385.841699,-385.880109,28.241,-1887.4673783571,-1900.1411776301,-1910.810085648,-1757.5090094391
gdb_2872,C1C=C(CO1)C#N,7.93855,1.83398,1.51817,3.2089,59.12,-0.2584,-0.0526,0.2058,745.8735,0.091134,-323.391458,-323.38525,-323.384306,-323.422014,21.385,-1259.908177637,-1266.678372238,-1273.197563239,-1181.200978785
gdb_34240,N#CC12CC3OC1CC23,3.36556,1.59851,1.38041,3.3522,73.21,-0.2652,0.0132,0.2784,938.9081,0.126745,-400.721423,-400.71495,-400.714006,-400.752209,26.374,-1658.925463012,-1669.084833722,-1677.974753725,-1548.737392648
gdb_112493,CCC1OC(C#C)C1=O,2.37864,1.1912,0.96498,1.0793,76.11,-0.2514,-0.0392,0.2122,1286.9364,0.132575,-421.788363,-421.779019,-421.778075,-421.823282,33.428,-1712.8592340531,-1722.105579168,-1731.588495176,-1598.631260747
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_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_30391,CN=C1C=COC(C)=C1,3.80949,1.10702,0.86704,2.6206,88.09,-0.208,-0.0209,0.1871,1338.4561,0.147546,-401.981387,-401.97266,-401.971716,-402.014956,32.09,-1821.712592774,-1832.2346636861,-1842.310575699,-1699.899918185
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_19672,C#CC1C2CC3C2N13,4.77516,1.84527,1.7255,1.8508,69.73,-0.2399,0.0282,0.2681,787.6804,0.119499,-325.417605,-325.411308,-325.410363,-325.447806,25.232,-1508.800837361,-1518.1820969111,-1526.479020909,-1407.6288163091
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_107570,OCC12CC1CN=CO2,3.29384,1.34011,1.10019,0.9359,72.05,-0.2509,0.0227,0.2736,1115.6075,0.148778,-439.076111,-439.068019,-439.067075,-439.108971,30.763,-1744.4769025271,-1755.3968141451,-1765.472726158,-1621.9633003851
gdb_47495,C1CC(=O)CC2(C1)CC2,2.57487,1.43267,1.08637,2.9296,82.36,-0.2306,-0.0089,0.2217,1179.3735,0.184029,-387.121526,-387.11332,-387.112376,-387.154315,32.644,-2057.9126279551,-2071.4279167971,-2083.282816825,-1915.8621606071
gdb_37815,C1C2N3CC22C=CCC132,3.09505,1.95031,1.74931,1.9335,80.47,-0.2193,0.0024,0.2217,865.1328,0.14984,-364.694231,-364.687947,-364.687002,-364.724346,27.138,-1778.195471133,-1790.2511740411,-1800.326458545,-1654.47140413
gdb_124748,CC(O)C1=C(N)C=NN1,2.47786,1.47322,0.9699,2.1911,74.29,-0.2038,0.0286,0.2324,1196.7306,0.149029,-435.278632,-435.269491,-435.268546,-435.312659,33.809,-1710.6855428771,-1720.946570045,-1731.021854549,-1588.544053572
gdb_129875,c1c(c(nn1C=O)O)N,3.72384,1.15926,0.88491,4.601,71.59,-0.2138,-0.0314,0.1824,1210.4712,0.10186,-470.035917,-470.027885,-470.026941,-470.06845,29.824,-1422.389083007,-1429.791179171,-1437.495107164,-1325.795995128
gdb_10052,CCC(CC#C)C=O,3.34271,1.248,0.9754,2.6576,74.24,-0.2489,-0.0236,0.2254,1207.7251,0.150112,-347.785125,-347.77548,-347.774535,-347.820256,33.566,-1751.008643708,-1760.9546613581,-1771.030573371,-1632.925882615
gdb_76446,CC1C(O)C1(C)OC=N,2.93388,0.99575,0.93803,3.5907,78.19,-0.2515,0.0251,0.2767,1366.9218,0.167702,-440.265239,-440.254837,-440.253893,-440.30051,37.463,-1862.8138047651,-1874.061276081,-1885.323180104,-1728.44216505
gdb_14087,OC1CC11COC1=N,3.74874,1.66789,1.39516,2.8756,63.44,-0.2559,0.024,0.2799,898.679,0.118596,-399.771846,-399.764432,-399.763488,-399.803542,27.535,-1457.738547504,-1466.4176244831,-1474.71517599,-1356.9926050631
gdb_98921,CCC(=N)NC(=O)C#C,4.18168,0.81485,0.68772,4.9181,79.91,-0.2558,-0.054,0.2018,1596.9257,0.134087,-418.012996,-418.003157,-418.002213,-418.048602,34.674,-1692.943353411,-1701.878454062,-1711.36137007,-1578.7862886221
gdb_25765,NC1=C([NH+]=CN1)C([O-])=O,2.78496,1.60812,1.02143,11.6742,68.02,-0.2024,-0.0443,0.1582,1063.7084,0.103226,-470.050657,-470.043048,-470.042104,-470.082902,28.453,-1431.638565667,-1439.306098138,-1447.010026131,-1334.864755196
gdb_10210,CCCN(CC)C=O,3.04873,1.12529,0.90122,3.8531,76.93,-0.2371,0.0337,0.2707,1359.5363,0.187589,-366.298999,-366.289053,-366.288109,-366.33475,34.644,-1924.179792402,-1936.6019605661,-1948.457488103,-1786.121537312
gdb_77718,OC1C23COC12C=CC3,2.96486,1.63166,1.55448,2.0781,71.77,-0.2293,0.0,0.2293,932.6442,0.137089,-421.765041,-421.757993,-421.757048,-421.796041,28.751,-1698.2244691551,-1708.9115749341,-1718.393863433,-1581.537288078
gdb_87676,CC1CC11CC(C)(C)C1,3.01983,1.07257,0.95969,0.1209,93.8,-0.2538,0.0815,0.3353,1408.0843,0.227242,-352.347986,-352.337859,-352.336915,-352.382644,39.532,-2336.00892903,-2351.8736115681,-2366.100495616,-2168.6453761311
gdb_65892,C1C(CO1)(C#CC#N)O,3.97916,0.78041,0.7218,3.12,76.9,-0.2735,-0.06,0.2136,1502.6185,0.099482,-436.636063,-436.627355,-436.626411,-436.670583,30.374,-1469.0280619231,-1476.0072170211,-1483.711145014,-1374.298048265
gdb_50058,O=CC1CC1C(=O)C#N,3.1021,0.96158,0.89891,3.9346,70.48,-0.266,-0.1045,0.1615,1291.9084,0.098875,-436.698312,-436.689646,-436.688701,-436.732992,29.857,-1508.0898696641,-1515.0953801401,-1522.798680624,-1413.4602574461
gdb_10506,CCC1(CC=O)CO1,3.52402,1.29698,1.08289,2.7096,68.31,-0.248,-0.025,0.223,1127.5598,0.150901,-384.932176,-384.923237,-384.922292,-384.9665,31.532,-1706.6086169041,-1716.997028399,-1727.072940412,-1587.7634323761
gdb_59404,CC(O)C1NC1(C)C#C,2.85661,0.97575,0.94017,1.915,83.01,-0.2378,0.0366,0.2744,1384.8347,0.167477,-403.091919,-403.08137,-403.080426,-403.127521,38.696,-1890.729797648,-1901.88565265,-1913.147556673,-1756.821887084
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_125149,Cc1c(onc1O)C#N,3.33787,1.30661,0.94452,4.1749,68.88,-0.2765,-0.0649,0.2117,1133.974,0.088989,-452.758318,-452.750296,-452.749352,-452.791208,28.593,-1397.140003374,-1403.660449393,-1410.771381381,-1307.764524013
gdb_120655,CCCC1OC11CCC1,4.39278,0.74887,0.70375,1.6482,87.3,-0.2534,0.0795,0.3328,1734.6987,0.20469,-388.273557,-388.263798,-388.262853,-388.308843,36.251,-2152.97082882,-2167.2887016731,-2180.328966202,-1999.1162896731
gdb_25333,c1c[nH]c(cc1=O)C=O,3.87393,1.1729,0.90031,3.5452,75.72,-0.2314,-0.0885,0.1429,1184.9805,0.102825,-436.758594,-436.751371,-436.750426,-436.7905,27.166,-1545.9173672021,-1553.8283731651,-1561.531673649,-1449.547045018
gdb_56074,CC(=N)OCC#CC#N,6.62012,0.54016,0.50254,2.8018,82.75,-0.285,-0.0613,0.2237,2041.1332,0.110778,-416.794605,-416.785098,-416.784154,-416.83033,32.284,-1556.243655306,-1563.609983457,-1571.906907455,-1455.53222586
gdb_35823,N#CC1NCC2OCC12,2.47302,1.70766,1.2786,5.151,70.49,-0.2502,0.0137,0.264,1006.2229,0.138818,-417.990017,-417.98251,-417.981566,-418.022718,28.255,-1678.5238241,-1688.922275739,-1698.405191747,-1562.543845666
gdb_30063,Cn1cncc1C2CC2,2.95914,1.38012,1.00517,4.0036,81.98,-0.21,0.0331,0.2431,1196.0296,0.161309,-382.096098,-382.087661,-382.086717,-382.129862,31.141,-1881.423839178,-1893.0164404441,-1903.685348462,-1752.995964711
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_53782,C(#N)C(=O)C(=O)C(=N)N,2.52677,1.2667,1.08063,5.8798,63.64,-0.2763,-0.1067,0.1697,1114.2776,0.075192,-468.824597,-468.815362,-468.814418,-468.85965,31.029,-1290.126501041,-1294.99659839,-1301.514534373,-1208.485697614
gdb_108366,CC1(O)C2CCC12CO,2.16088,1.58988,1.20211,2.9031,78.4,-0.2397,0.062,0.3017,1139.6899,0.181348,-424.190274,-424.180823,-424.179879,-424.224006,36.459,-1964.3767639241,-1977.1101765521,-1988.96507658,-1822.662013891
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_114894,CCC1OC2COCC12,2.93696,1.28556,1.17609,1.9884,77.91,-0.2461,0.0852,0.3313,1177.0177,0.184007,-424.220882,-424.212601,-424.211657,-424.253909,31.817,-1983.5835593961,-1997.051157554,-2008.906057582,-1841.4264155181
gdb_103783,OCC1(O)CC11COC1,3.35572,1.06664,0.97684,2.9997,72.13,-0.2406,0.0559,0.2965,1259.6476,0.157467,-460.108679,-460.099402,-460.098458,-460.142851,34.277,-1776.8419342201,-1787.906800417,-1798.575708435,-1648.518226247
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_69596,CC12CCC3(CN3)C1N2,3.28162,1.27942,1.17015,2.9417,82.44,-0.2318,0.0716,0.3034,1161.1716,0.184598,-383.239504,-383.231325,-383.230381,-383.271811,32.915,-1971.0697749181,-1984.6013789941,-1996.456279022,-1828.3566580661
gdb_76890,OC1C2CCC(C2)C1O,2.28618,1.81073,1.5237,1.8376,76.07,-0.2486,0.055,0.3036,994.0603,0.186202,-424.245371,-424.23764,-424.236696,-424.277231,31.913,-1998.950627297,-2012.7633554051,-2024.618255433,-1856.061180416
gdb_110526,CCC1C2C3CC1C23C,3.43945,1.11806,1.06706,0.4379,89.69,-0.2319,0.0883,0.3202,1298.8469,0.20623,-351.117331,-351.108439,-351.107495,-351.150756,34.822,-2191.613460549,-2206.4760112141,-2219.516903252,-2036.8471508251
gdb_43609,C1C(=O)CC1(C#N)C#N,2.36501,1.3694,1.01472,2.0156,67.85,-0.2884,-0.0655,0.2229,1124.2416,0.08752,-415.62894,-415.620735,-415.619791,-415.662936,29.171,-1452.6299967351,-1459.0362361161,-1466.147168104,-1364.204566
gdb_112715,COC1CC(C)C(C)O1,2.90207,1.157,1.01684,0.7438,81.72,-0.2543,0.0803,0.3345,1318.5498,0.20515,-425.442947,-425.433028,-425.432084,-425.477713,36.962,-2122.5887255671,-2136.805569471,-2149.846461509,-1968.1518580681
gdb_96089,CC1CC2(CC2)CCO1,2.75232,1.30676,1.02034,1.0701,86.06,-0.2373,0.0858,0.3231,1269.0167,0.207084,-388.298783,-388.290125,-388.289181,-388.331584,34.816,-2168.8003708541,-2183.8091311161,-2196.850023154,-2013.3864718421
gdb_95682,CC1CCCC(=N)OC1,2.65484,1.29928,0.98064,3.036,83.44,-0.2523,0.0177,0.27,1279.4278,0.195979,-404.36738,-404.358246,-404.357302,-404.401546,34.51,-2063.2414343831,-2077.0623201081,-2089.510216141,-1915.0614591231
gdb_63755,CC1(C)OC2=NCCC12,3.25374,1.33446,1.22261,3.9051,79.84,-0.2412,0.0252,0.2664,1124.1394,0.171083,-403.144621,-403.136246,-403.135302,-403.177072,32.904,-1923.800776966,-1936.320836534,-1947.582740557,-1787.915585543
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_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_83456,OC1C2OCC12CC#N,3.0547,1.13459,1.02686,4.0413,68.41,-0.2528,0.0194,0.2722,1178.2532,0.123737,-437.84189,-437.833641,-437.832697,-437.875378,30.357,-1597.8437369521,-1606.888024169,-1615.777944172,-1489.095172234
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_24319,C1C2COC3=NC=C1N23,2.83389,2.52183,1.54193,4.2539,69.93,-0.2031,-0.028,0.1751,820.8037,0.115938,-416.739628,-416.733655,-416.73271,-416.769817,24.197,-1521.745093013,-1531.32903797,-1539.625334459,-1417.559773743
gdb_19560,C1CC11C2OC1C=C2,4.11318,2.08693,1.88674,1.8245,68.17,-0.2297,0.0,0.2297,765.2839,0.131175,-346.527503,-346.521354,-346.52041,-346.557377,25.437,-1589.6911400241,-1600.05382365,-1608.944371162,-1481.68052589
gdb_76365,NC1C(O)C1(C#C)C#N,2.09001,1.46677,1.1886,4.9883,73.63,-0.2472,0.0083,0.2555,1095.8699,0.110838,-416.755779,-416.746637,-416.745692,-416.789429,33.644,-1531.8799908721,-1539.475359808,-1547.771656297,-1429.866480251
gdb_83441,OC1C2OCC12N1CC1,3.1691,1.33207,1.12981,2.3793,71.7,-0.2211,0.0563,0.2773,1112.6899,0.147039,-438.98864,-438.980554,-438.97961,-439.021402,31.07,-1689.588062788,-1700.51173946,-1710.587651473,-1567.012964764
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_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_52282,O=CCCC1NCC1=O,4.22336,0.69638,0.62591,3.5423,74.99,-0.2468,-0.036,0.2108,1710.4431,0.145568,-439.084488,-439.075145,-439.0742,-439.120373,32.447,-1749.7335454201,-1759.868443279,-1769.943727783,-1629.1181580031
gdb_4663,Cc1[nH]cc(n1)C=O,5.24318,1.40405,1.1152,6.9586,68.25,-0.2377,-0.0326,0.2051,1011.7127,0.107961,-378.781205,-378.773873,-378.772929,-378.813141,26.094,-1451.683085654,-1459.525065627,-1467.229621129,-1357.721143012
gdb_36725,N#CCOC1OCC=C1,3.33688,1.20057,0.97554,4.106,70.26,-0.2691,-0.0087,0.2605,1185.4266,0.124136,-437.88704,-437.878807,-437.877863,-437.921191,29.315,-1626.175768302,-1635.230095663,-1644.120015666,-1517.843242051
gdb_23742,Cc1c(cncn1)F,3.3342,2.31046,1.37632,1.439,62.12,-0.2551,-0.0445,0.2106,822.7224,0.096222,-402.803939,-402.797267,-402.796323,-402.835209,24.084,-1369.389045358,-1376.756628527,-1383.868188024,-1281.781886359
gdb_101563,CC(CO)OC(=O)CO,3.40593,0.81901,0.72833,1.5682,68.98,-0.2736,-0.0004,0.2731,1570.7449,0.156303,-497.329066,-497.318589,-497.317645,-497.365606,36.524,-1778.4609074401,-1788.772135328,-1799.441043346,-1651.367117107
gdb_118841,CCCC1(C)CC1CO,2.50168,0.8243,0.69674,1.3636,90.33,-0.255,0.0788,0.3339,1757.2777,0.226892,-389.481657,-389.470361,-389.469417,-389.518515,41.192,-2283.212831806,-2298.3433288141,-2312.570212862,-2116.9737750351
gdb_49861,O=CC1NC(=O)N2CC12,2.87794,1.50601,1.20575,4.7502,65.62,-0.2597,-0.0476,0.2121,1012.3593,0.113301,-453.96313,-453.95556,-453.954616,-453.995766,27.843,-1525.318756768,-1533.899942343,-1542.196866341,-1422.412928349
gdb_126936,CCNc1[nH]nc(n1)C,6.21924,0.79136,0.7142,3.8753,80.03,-0.2084,0.0442,0.2526,1616.7947,0.160446,-415.427447,-415.417958,-415.417014,-415.462305,33.844,-1791.797356217,-1802.728562997,-1813.397471015,-1663.439762758
gdb_68894,CC12CC1(O)COC=N2,2.459,1.83924,1.28202,2.4729,72.65,-0.2311,0.0158,0.247,1010.7473,0.147447,-439.081475,-439.073152,-439.072207,-439.113806,32.295,-1747.8428608031,-1758.617817842,-1768.693102346,-1624.9973064
gdb_33243,CCOCc1cocn1,5.70712,0.7417,0.66458,1.1539,74.33,-0.2385,0.0076,0.2461,1663.0907,0.14745,-439.107887,-439.098969,-439.098024,-439.143159,31.034,-1764.4166285111,-1774.818217695,-1784.893502199,-1643.4165780771
gdb_102044,COC(=O)C(CO)C=O,2.46706,1.11281,0.80854,2.0918,66.53,-0.2548,-0.0262,0.2286,1383.5942,0.132172,-496.127518,-496.117063,-496.116119,-496.165712,34.536,-1652.3303434221,-1660.87827102,-1670.3611870281,-1539.6454147471
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_2177,CC1COCC1O,3.72246,2.68778,1.90955,1.6936,59.79,-0.2408,0.0672,0.308,722.4396,0.148723,-346.856604,-346.849193,-346.848249,-346.887988,26.966,-1563.034557704,-1573.492622698,-1582.976793724,-1451.471615121
gdb_122179,COCCC1(O)CC1C,3.11662,0.75357,0.68092,1.7452,83.68,-0.2536,0.0723,0.326,1772.0511,0.20263,-425.401374,-425.390328,-425.389384,-425.438087,39.65,-2096.50129391,-2110.010935171,-2123.051827209,-1943.2861864341
gdb_26871,Cc1c(oc(=O)cn1)N,3.08247,1.46529,0.99985,5.1589,76.84,-0.2104,-0.0591,0.1514,1120.6613,0.112112,-454.003797,-453.995536,-453.994592,-454.036547,30.853,-1550.8376652711,-1558.985242127,-1567.282166125,-1448.003372878
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_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_26010,CC(=O)Oc1cocn1,4.99529,0.9923,0.96248,1.9606,63.42,-0.2482,-0.0063,0.2419,1224.1216,0.100223,-473.87924,-473.871183,-473.870239,-473.913489,27.797,-1484.9479652531,-1492.335001201,-1500.0389291941,-1389.7918729841
gdb_103966,CCC1(C)OC2C(C)C12,2.42158,1.44091,1.12498,1.4417,85.39,-0.2305,0.0806,0.3111,1224.2552,0.204243,-388.259997,-388.250344,-388.2494,-388.293907,37.425,-2144.46180678,-2158.846195587,-2171.887087625,-1989.743815249
gdb_87821,CC1CC11CC2CC12C,2.67754,1.34482,1.15019,0.2662,90.24,-0.2303,0.0926,0.3229,1221.4727,0.205131,-351.12273,-351.113542,-351.112598,-351.156013,36.27,-2195.00138164,-2209.6781896411,-2222.719081679,-2040.145965638
gdb_126781,CCn1c(nc(n1)O)N,2.65549,1.34653,0.95241,4.0591,71.02,-0.208,0.0325,0.2406,1224.5532,0.137599,-451.36331,-451.354442,-451.353497,-451.397267,32.515,-1615.217578635,-1624.760735507,-1634.243024006,-1499.409537667
gdb_16104,N#CC12OC1CC=C2,4.80341,1.73853,1.48527,4.5903,63.65,-0.2729,-0.0331,0.2398,823.7475,0.096189,-361.458966,-361.452652,-361.451708,-361.489342,24.088,-1398.422004261,-1406.014863161,-1413.126422658,-1310.474735384
gdb_103205,COC1(C)C2C3OC1C23,2.82356,1.7312,1.37648,1.8924,73.68,-0.2305,0.077,0.3075,997.6358,0.157644,-422.943702,-422.935439,-422.934494,-422.976361,31.949,-1809.99323469,-1821.6950225221,-1832.363303031,-1680.9761292721
gdb_110681,CCC1C2C3CCC2C13,4.45444,1.03829,0.998,0.0743,89.87,-0.2819,0.0974,0.3793,1329.9647,0.208235,-351.128623,-351.120577,-351.119633,-351.161267,32.416,-2198.699292177,-2214.0927154561,-2227.133607494,-2043.4428979241
gdb_100832,CCC(C)C(C)OC=O,3.21789,0.80183,0.67623,4.1713,84.02,-0.2736,0.0104,0.284,1710.0963,0.20243,-425.464928,-425.45364,-425.452696,-425.502593,39.699,-2136.3820008961,-2149.7397849791,-2162.780677017,-1983.7642819881
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_88302,CC1CN1C(=O)CC#C,2.38467,1.24357,1.08894,3.0546,78.48,-0.2434,0.002,0.2454,1213.5701,0.144969,-401.916669,-401.90704,-401.906095,-401.951764,34.636,-1781.101465312,-1791.057523106,-1801.13280761,-1660.246369457
gdb_131865,C(CO)Nc1nnon1,5.85162,0.78279,0.70659,5.2959,64.89,-0.245,-0.0532,0.1918,1501.1831,0.112398,-487.197341,-487.18897,-487.188026,-487.231532,29.349,-1374.737304565,-1382.814600413,-1391.111524411,-1272.1910388031
gdb_9130,CC(C#C)C#CCO,3.94493,0.87744,0.75892,1.3349,75.47,-0.2552,0.0254,0.2806,1474.7923,0.127393,-346.531304,-346.52169,-346.520746,-346.567057,33.192,-1592.076301733,-1600.264666674,-1609.155214186,-1487.75481301
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_107016,CCC12NC1C(C)C2O,3.00727,1.22967,1.04746,2.5986,82.03,-0.2311,0.0694,0.3005,1262.8004,0.193806,-404.316054,-404.306439,-404.305495,-404.350287,36.483,-2031.033907449,-2044.5529613451,-2057.000857378,-1882.895975292
gdb_25474,O=CC1CN2C=CC=C12,4.12315,1.21072,1.05907,1.9908,77.67,-0.2072,-0.0297,0.1775,1122.0774,0.12546,-400.754678,-400.747159,-400.746215,-400.787541,27.725,-1679.793274807,-1689.296271103,-1698.186191106,-1570.908540636
gdb_16695,CC1C2OC1C(C)=C2,4.30392,1.63507,1.50801,1.8888,72.89,-0.2242,0.0114,0.2356,930.3778,0.153587,-347.765812,-347.758403,-347.757459,-347.797044,28.937,-1738.889562391,-1750.238690165,-1760.315229687,-1618.3601437071
gdb_50146,O=CN1CC2(CN2)C1=O,3.91615,1.13592,0.94644,6.7196,70.48,-0.2551,-0.0443,0.2107,1193.4684,0.112346,-453.945871,-453.937762,-453.936817,-453.979125,28.837,-1514.4885789371,-1522.731537161,-1531.02783365,-1411.97055108
gdb_48152,N=C(OC(=O)C=O)C=O,5.02443,0.79952,0.7342,3.2877,59.2,-0.2806,-0.1134,0.1672,1428.0976,0.073291,-509.778833,-509.76992,-509.768976,-509.814424,29.012,-1285.6084362411,-1290.680591488,-1297.198527471,-1204.40939915
gdb_89919,OC1CC2(CC=O)CC12,4.29081,0.86902,0.80965,2.0129,76.69,-0.2425,-0.0218,0.2207,1421.419,0.1576,-423.002445,-422.993442,-422.992498,-423.037029,33.202,-1846.8549958771,-1858.0924270491,-1868.761335067,-1719.045845284
gdb_90587,OC1CC2C1=CNC2=O,3.85837,1.22957,1.01713,2.2456,72.75,-0.2181,-0.0186,0.1996,1126.24,0.125327,-437.887327,-437.879667,-437.878723,-437.919493,29.465,-1626.3558633851,-1635.7697534031,-1644.659673406,-1516.7777317691
gdb_96490,CC1COCCN=CO1,2.6353,1.49906,1.0903,2.3024,76.98,-0.2528,0.0081,0.2609,1156.2425,0.171567,-440.278867,-440.270328,-440.269384,-440.311739,32.697,-1871.3654974171,-1883.782018,-1895.043922023,-1735.488463611
gdb_28310,c1c(nc2n1CC=C2)O,5.14367,1.29145,1.03898,3.1035,76.09,-0.1858,-0.0248,0.161,1078.0418,0.115661,-416.856663,-416.849883,-416.848938,-416.88766,26.922,-1595.1856088281,-1604.263154022,-1612.559450511,-1491.50731683
gdb_112604,CCC1CC(O)(C1)C=O,3.91928,0.82579,0.7962,2.5555,80.36,-0.2638,-0.034,0.2298,1532.614,0.180439,-424.236159,-424.226476,-424.225532,-424.270936,36.103,-1993.1700143891,-2005.7578449291,-2017.612744957,-1852.1110112611
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_103856,CCC1(C)OC1C1CC1,3.02944,0.93077,0.85745,1.7475,87.22,-0.2501,0.0896,0.3397,1516.4869,0.203781,-388.270599,-388.260408,-388.259464,-388.306256,37.863,-2151.1146571981,-2165.161446163,-2178.202338201,-1997.4929238901
gdb_11328,CN=C1COC(=O)O1,4.80359,1.53523,1.18059,3.0296,57.75,-0.2799,-0.0124,0.2675,952.7734,0.095533,-435.791829,-435.784598,-435.783654,-435.824,24.835,-1333.9448270021,-1340.961005131,-1348.0725646281,-1246.611889436
gdb_97837,OCC#CC1NCC1=O,4.07985,0.68418,0.61559,3.3811,76.84,-0.2452,-0.0339,0.2114,1758.2802,0.122463,-437.829719,-437.820358,-437.819414,-437.866026,32.311,-1590.2063249131,-1598.5528221221,-1607.442742125,-1483.226708066
gdb_80485,CC1OC2C(O)C2C1C,2.27188,1.6178,1.39774,1.9165,77.04,-0.2323,0.0714,0.3037,1069.8824,0.182842,-424.212274,-424.203628,-424.202684,-424.245273,34.246,-1978.181961924,-1991.420519297,-2003.275419325,-1836.0072477941
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_29144,CC1=NC(N)=COC1=N,2.98802,1.46677,0.99089,2.7846,79.68,-0.1952,-0.0564,0.1388,1148.5748,0.124678,-434.09474,-434.086383,-434.085439,-434.127539,31.635,-1595.634277763,-1604.610166499,-1613.500086502,-1486.093169178
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_65013,CC1(CN1)C(C=O)C#N,2.27214,1.34249,1.07929,5.113,72.81,-0.2634,-0.0447,0.2187,1170.0492,0.133967,-418.000501,-417.991134,-417.99019,-418.035241,33.143,-1685.102628456,-1694.333913355,-1703.816829363,-1570.402140873
gdb_62450,CC1(C#N)C2CCCC12,3.37903,1.1616,1.1375,4.64,83.28,-0.2726,0.0412,0.3138,1180.3848,0.172683,-366.036527,-366.027907,-366.026963,-366.069694,32.65,-1992.646671883,-2005.0136192551,-2016.275523278,-1857.4668005761
gdb_48923,O=CC12CC3C4C(C14)C23,3.80276,1.53151,1.34711,3.1161,75.83,-0.2376,-0.0227,0.2149,958.8445,0.13678,-384.623544,-384.616859,-384.615914,-384.654752,27.02,-1746.109680945,-1757.0252,-1766.507488499,-1629.809045412
gdb_90974,CC1OC2C3CC2(C3)O1,3.86065,1.42598,1.34349,0.597,75.47,-0.2477,0.0792,0.3269,1026.1843,0.160038,-422.951133,-422.943886,-422.942942,-422.982712,29.664,-1814.6562540691,-1826.9955910451,-1837.664499063,-1684.9614389311
gdb_87949,OC1CC11COC(=O)O1,3.82239,1.15888,1.05417,5.942,62.03,-0.2753,0.0401,0.3154,1125.2259,0.112149,-494.924534,-494.91673,-494.915786,-494.95743,28.801,-1525.2986764801,-1533.733024949,-1542.0299489471,-1422.660166895
gdb_127041,CCOc1[nH]c(=O)on1,6.65646,0.82997,0.74485,5.7686,64.4,-0.2472,0.0237,0.2709,1462.7031,0.112213,-491.105562,-491.097183,-491.096239,-491.139401,29.692,-1478.0202658931,-1486.093169178,-1494.3900931761,-1375.6133071291
gdb_23119,CCC1=CNCC1=NO,1.96207,1.53897,0.91899,1.9583,84.66,-0.1833,-0.0061,0.1772,1286.6745,0.159465,-419.187307,-419.178142,-419.177198,-419.221304,34.208,-1801.982454796,-1813.117602001,-1823.786510019,-1673.444766254
gdb_46478,C1CC12CNC(=O)C2=O,3.00705,1.51436,1.10066,6.0657,71.01,-0.2327,-0.0593,0.1734,1069.6287,0.125448,-437.929292,-437.921478,-437.920534,-437.962026,29.304,-1652.68927857,-1662.006532202,-1670.896452205,-1543.467572066
gdb_85268,OC1CC(=O)C2(CC2)C1,2.82113,1.33212,1.00437,2.0926,76.31,-0.2375,-0.016,0.2215,1194.3141,0.1593,-423.049282,-423.040862,-423.039917,-423.082312,32.626,-1876.2456349101,-1887.8489038291,-1898.517184338,-1747.4613353311
gdb_71905,CC12CC3C(CN3C1)O2,3.13432,1.73036,1.6931,0.8367,77.26,-0.2059,0.0857,0.2916,926.8323,0.173883,-403.134796,-403.127974,-403.12703,-403.165412,29.263,-1917.6355010411,-1931.1300820861,-1942.391986109,-1780.5988306031
gdb_60007,CC(C)CN(C)CC#N,3.62572,0.71813,0.7019,4.1034,87.68,-0.2353,0.0227,0.258,1733.4644,0.203667,-384.476441,-384.465373,-384.464429,-384.513286,39.527,-2119.4072549371,-2132.9030910001,-2145.943983038,-1966.170812155
gdb_80169,CC1C2C(O)C(=O)CN12,2.29589,1.69522,1.4523,0.8464,70.79,-0.2334,-0.0374,0.196,994.5036,0.147218,-439.076509,-439.068147,-439.067203,-439.109337,31.814,-1744.7266511091,-1755.477135297,-1765.5530473101,-1622.192968679
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_37679,O1C2C3C2C2C1C1C3N21,3.12857,2.46715,2.0928,1.0697,67.45,-0.2354,0.0666,0.3021,734.4492,0.128979,-400.69903,-400.694022,-400.693078,-400.728083,22.732,-1644.8736539751,-1655.9523253701,-1664.842245373,-1533.5981105141
gdb_74048,CC1=CC(=O)C(=N)OC1,2.9751,1.38893,0.95909,6.3373,77.17,-0.2514,-0.0738,0.1776,1182.0863,0.123833,-437.919161,-437.910676,-437.909732,-437.953343,30.317,-1646.331984891,-1655.2281799841,-1664.1180999871,-1538.0189114191
gdb_61334,OC(CC#CC=O)C#C,6.70532,0.55812,0.52673,4.1762,80.31,-0.2654,-0.0606,0.2048,1953.4737,0.10823,-420.558816,-420.548631,-420.547686,-420.595972,34.237,-1569.159045544,-1576.100550102,-1584.396846591,-1469.705771643
gdb_82218,OC1C2CN2C2CC12O,2.49777,1.81477,1.38844,2.1559,70.06,-0.2273,0.0556,0.2829,972.3689,0.147847,-439.026991,-439.019143,-439.018198,-439.058798,31.66,-1713.6536604471,-1724.726684261,-1734.801968765,-1590.4792913281
gdb_96882,CN=C1CC(O1)C1CC1,4.99541,0.82251,0.74548,2.5486,83.94,-0.2433,0.0362,0.2795,1569.2259,0.170381,-403.134516,-403.125294,-403.12435,-403.169524,33.362,-1917.459798521,-1929.448357966,-1940.710261989,-1783.179147611
gdb_100637,CC(N)(C#N)C(N)CO,2.47516,1.10894,0.95956,2.0865,75.49,-0.2582,0.0233,0.2815,1306.3613,0.170376,-436.463341,-436.452823,-436.451879,-436.498382,38.95,-1826.249482844,-1837.4235356071,-1848.68543963,-1691.373325893
gdb_98360,CNC(=O)C(C)OC=N,2.13562,1.14248,0.83327,1.2129,75.74,-0.2447,0.0102,0.255,1426.5394,0.157363,-456.378487,-456.367895,-456.366951,-456.415937,36.036,-1785.2737726531,-1795.512837006,-1806.181745024,-1658.646849016
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_40602,C1CC1C1C2C3CN3C12,3.64464,1.24416,1.11437,1.6574,82.2,-0.2179,0.0639,0.2818,1159.7529,0.1719,-365.893942,-365.88627,-365.885326,-365.926573,30.808,-1903.173301118,-1916.1351270221,-1927.397031045,-1767.6570849871
gdb_132847,FC1=CNC(=N)C(=N)N1,3.09315,1.39878,0.9632,4.4182,71.23,-0.1926,-0.02,0.1726,1104.4154,0.101613,-474.159723,-474.151865,-474.150921,-474.192385,29.732,-1391.247693864,-1398.758976594,-1406.462904587,-1294.77069515
gdb_103645,OCC1(O)CC(O)C1O,2.8329,1.13196,1.04324,2.4821,67.19,-0.2484,0.05,0.2984,1219.3024,0.156926,-497.271149,-497.261242,-497.260297,-497.30584,36.817,-1742.1174686871,-1752.786376705,-1763.454657214,-1613.8634142131
gdb_70641,CC12NC1CCC2C#N,2.4285,1.57932,1.15504,5.037,79.25,-0.2489,0.0398,0.2887,1109.4073,0.161098,-382.085805,-382.07753,-382.076586,-382.118478,31.927,-1874.964889041,-1886.6591467651,-1897.328054783,-1745.852402255
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_84531,CC1C=CC2C(C=O)C12,2.37044,1.47801,1.19989,3.4693,81.54,-0.228,-0.0158,0.2122,1115.0827,0.159543,-385.897593,-385.889402,-385.888458,-385.930344,31.57,-1917.735274972,-1929.4828709611,-1940.151778979,-1789.0319240541
gdb_78170,CC1C2C1C(=O)NC2C,1.96239,1.71434,1.02911,3.9573,80.0,-0.2336,0.031,0.2646,1211.4839,0.171935,-403.194945,-403.186243,-403.185299,-403.228022,33.474,-1955.3795398821,-1967.6944040071,-1978.95630803,-1819.8871690931
gdb_31153,Cc1c(c(c[nH]1)N)OC,2.01546,1.77219,1.00296,1.5235,80.21,-0.1729,0.0542,0.2272,1202.9404,0.158937,-419.226868,-419.216882,-419.215938,-419.261458,36.113,-1826.8073383451,-1837.427300661,-1848.096208679,-1698.64176264
gdb_12738,CC1OC2CCC12O,2.61453,2.20751,1.7958,2.2645,67.2,-0.2375,0.0634,0.3009,850.0975,0.152898,-384.910073,-384.902304,-384.90136,-384.941878,29.962,-1692.7387854771,-1703.861382502,-1713.937922024,-1572.312905778
gdb_47563,O=C1CN2CC2CCO1,2.72461,1.57199,1.08447,5.0403,72.55,-0.243,0.0081,0.2512,1097.0388,0.149327,-439.080457,-439.072713,-439.071769,-439.113182,29.525,-1747.2040566411,-1758.342341391,-1768.418253404,-1624.605740784
gdb_41320,C1OC23CC=CC2NC13,3.22144,1.76743,1.35999,2.3035,75.81,-0.2208,0.0087,0.2295,957.9123,0.150147,-401.907872,-401.901044,-401.9001,-401.93894,27.906,-1775.5812686391,-1787.2949791421,-1797.370891155,-1652.1991940411
gdb_92384,CC1CC2OCC12C#N,2.17327,1.59587,1.26207,3.328,76.23,-0.2655,0.0085,0.274,1080.1546,0.147925,-401.931907,-401.923617,-401.922673,-401.965122,31.062,-1790.6634474541,-1801.459739799,-1811.535651812,-1668.628634679
gdb_108897,OCC1=NC(CN1)C#C,3.1675,1.06671,0.84222,3.7485,76.31,-0.2379,0.0147,0.2526,1339.1707,0.135847,-417.978392,-417.969497,-417.968553,-418.012435,32.602,-1671.229031975,-1680.7565011221,-1690.23941713,-1556.091170619
gdb_90065,CC1CC23CC(C2)C13O,2.57966,1.65878,1.43368,0.8986,83.91,-0.2076,0.0774,0.285,1037.9009,0.182319,-386.969943,-386.961735,-386.960791,-387.001924,33.733,-1962.7929312081,-1976.3069650321,-1988.16186506,-1820.235436588
gdb_6067,CC(=O)CNC(=O)C,5.1081,0.98898,0.84142,2.1122,66.77,-0.2415,-0.0285,0.2131,1340.4757,0.138702,-401.061937,-401.051947,-401.051003,-401.101291,32.51,-1639.430640909,-1648.270360192,-1657.753903709,-1530.119200618
gdb_43411,O=C1C=CCCC2NC12,2.42156,1.7382,1.18783,3.6311,79.19,-0.2361,-0.0466,0.1895,1059.5409,0.15036,-401.95321,-401.945696,-401.944751,-401.985292,29.475,-1804.0312716811,-1815.31451101,-1825.389795514,-1681.285491209
gdb_30543,c1cnc(nc1)N=CN,5.46687,0.99953,0.84627,2.886,84.31,-0.2214,-0.0285,0.1928,1296.7664,0.115034,-413.054655,-413.046664,-413.04572,-413.088125,28.519,-1558.552260917,-1566.869265203,-1575.166189201,-1456.06560851
gdb_34078,C#CC12CC3C1N3C=N2,3.70211,1.57935,1.38704,1.9664,74.63,-0.2473,-0.0151,0.2322,929.5847,0.11325,-379.5875,-379.580797,-379.579852,-379.618315,27.346,-1562.959256624,-1572.0857475201,-1580.382044009,-1459.4227816601
gdb_89786,CC1OC2(CC2)C1C=O,2.08761,1.54464,1.02312,1.418,76.55,-0.2352,-0.0331,0.2022,1205.6631,0.156848,-423.002142,-422.993069,-422.992125,-423.036785,33.38,-1846.6648606501,-1857.858366192,-1868.52727421,-1718.8927330881
gdb_58994,CC(O)C1=CC2CC1O2,3.47895,1.17019,1.03885,0.5018,76.25,-0.2304,0.0027,0.2331,1207.8409,0.15896,-422.974565,-422.966271,-422.965327,-423.007708,32.139,-1829.3600449571,-1841.04238001,-1851.711288028,-1700.6466538951
gdb_19921,C1C2C=C3CCC3C12,4.28006,2.06278,1.6943,0.4399,77.42,-0.2169,0.02,0.2369,817.3115,0.156571,-310.636531,-310.630356,-310.629411,-310.666422,25.947,-1794.440424125,-1806.5645255141,-1816.640437527,-1673.3255395441
gdb_119281,CCCC1(CCO1)C#C,2.2264,1.18153,0.91002,1.6031,84.92,-0.2508,0.0278,0.2786,1398.485,0.180086,-387.044017,-387.033953,-387.033008,-387.079587,36.71,-2009.2750328741,-2021.6244099941,-2033.478682513,-1868.9696680551
gdb_36080,N#CCC12C3CN1CC23,3.71075,1.24593,1.15339,4.6494,75.6,-0.2385,0.0318,0.2704,1093.5309,0.137561,-380.80654,-380.799115,-380.798171,-380.838986,28.396,-1700.06620807,-1710.516742956,-1719.999658964,-1584.182238513
gdb_25086,c1c2n(c(=O)[nH]1)CCO2,3.30201,1.66024,1.12475,2.9785,67.05,-0.1817,0.0646,0.2463,1006.0052,0.115409,-453.991706,-453.984329,-453.983385,-454.023801,27.31,-1543.2504539521,-1551.952748764,-1560.249672762,-1440.005143164
gdb_124390,CC(C#C)C1=CN=NN1,3.25664,1.23175,0.95337,4.7556,75.64,-0.2524,0.0027,0.255,1197.9684,0.124555,-396.896944,-396.888523,-396.887579,-396.931162,30.689,-1608.1913603621,-1617.1277160311,-1626.017636034,-1499.79671072
gdb_102896,COC(CCC#N)C#C,3.01182,0.79316,0.64994,4.885,79.67,-0.28,0.0197,0.2997,1665.2297,0.144716,-401.918884,-401.908621,-401.907676,-401.954974,35.672,-1782.4913977471,-1792.049614835,-1802.124899339,-1662.2606733471
gdb_127921,CN=c1c(=O)onc[nH]1,3.22438,1.49766,1.02915,4.2646,70.08,-0.2475,-0.0625,0.185,1079.9653,0.100587,-469.998962,-469.990832,-469.989888,-470.032596,28.83,-1399.199487912,-1406.540088194,-1414.244016187,-1303.297287442
gdb_75441,CC1=CCOC(C1)C#N,3.056,1.16587,0.87408,4.8742,79.42,-0.2541,0.0047,0.2588,1303.1401,0.147855,-401.971285,-401.962743,-401.961799,-402.004512,31.797,-1815.3734968561,-1826.011656933,-1836.087568946,-1693.346214189
gdb_25377,c1cc(oc1C=O)C=O,3.28957,1.16997,0.86303,5.8195,75.6,-0.2673,-0.098,0.1693,1226.9264,0.088635,-456.611775,-456.604261,-456.603317,-456.644436,26.554,-1466.0580618261,-1472.8979099261,-1480.0088419141,-1376.89907307
gdb_90056,CN1CC23NC(C12)C3=O,4.03108,1.21911,1.20525,1.737,76.26,-0.217,-0.0048,0.2122,1086.4415,0.135576,-417.863787,-417.856202,-417.855258,-417.895723,29.384,-1599.31336303,-1609.662868967,-1619.145784975,-1482.853340211
gdb_51442,O=CCC1C2CN2C1=O,3.44355,1.0708,0.89417,3.905,69.12,-0.2566,-0.0325,0.2242,1257.4408,0.122986,-437.866734,-437.858472,-437.857527,-437.900714,29.499,-1613.4335705481,-1622.469700148,-1631.358992642,-1504.9937402581
gdb_103725,NC1(CO)CC1(O)C#N,2.32304,1.34625,1.00303,5.0642,69.72,-0.2523,0.0184,0.2707,1185.7586,0.13456,-455.12422,-455.11473,-455.113786,-455.15825,35.138,-1626.061561664,-1635.215035447,-1644.697951455,-1510.659519019
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_83386,OC1C2CCC11COC21,2.73511,1.72227,1.54897,1.2191,74.27,-0.2459,0.0648,0.3107,949.8217,0.161338,-422.956691,-422.949508,-422.948564,-422.987769,29.722,-1818.143949091,-1830.5234466431,-1841.192354661,-1688.134751944
gdb_51852,O=CNC1COCC1=O,2.94662,1.17993,0.9484,3.4536,67.51,-0.2412,-0.0446,0.1966,1214.0725,0.124082,-475.055644,-475.047185,-475.046241,-475.0904,29.774,-1595.300442975,-1604.212325793,-1613.102245796,-1487.091535997
gdb_114738,CCC1CC2NC2C1O,2.89698,1.24356,1.00038,2.8301,80.98,-0.2415,0.0643,0.3058,1271.4377,0.196031,-404.337754,-404.329016,-404.328071,-404.371302,34.245,-2044.6508527491,-2058.7202320381,-2071.167500562,-1896.0830769271
gdb_62151,OC(COC=N)CC#N,2.88777,0.79251,0.67241,4.7271,71.86,-0.2753,0.0072,0.2826,1619.9264,0.13403,-455.14601,-455.136046,-455.135102,-455.182633,34.006,-1639.734982774,-1648.591017291,-1658.073933299,-1525.960070966
gdb_73588,OC12CCOC1C1OC21,2.2281,2.1182,1.56884,2.0543,66.03,-0.2325,0.0564,0.2889,907.3785,0.136241,-458.913441,-458.906154,-458.90521,-458.944876,29.048,-1654.6709519921,-1665.207455611,-1674.690371619,-1538.0007136581
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_121127,COCC1OCC(C)O1,2.40252,1.26149,1.06706,1.098,75.38,-0.2453,0.0845,0.3298,1267.3463,0.18143,-461.355595,-461.345898,-461.344954,-461.391136,34.508,-1931.4413265501,-1944.019744455,-1955.874644483,-1790.605716626
gdb_14729,CCC#CCOCC,6.73307,0.60037,0.57982,0.7711,82.7,-0.2411,0.0436,0.2847,2008.5746,0.174242,-348.974493,-348.964116,-348.963171,-349.011578,34.888,-1869.496148106,-1880.759934656,-1892.021838679,-1739.268577827
gdb_3008,C1CN1C(=O)CO,6.35605,1.75381,1.45297,3.8156,55.32,-0.2609,-0.0061,0.2548,812.7204,0.112743,-361.704371,-361.697154,-361.69621,-361.736093,25.069,-1319.245428677,-1327.158944676,-1334.864127687,-1227.642919875
gdb_77459,CN1C2(C)CC(=O)C12C,1.98234,1.50394,1.46248,2.526,81.16,-0.2242,-0.0141,0.2101,1110.521,0.167955,-403.135213,-403.125439,-403.124495,-403.169388,36.001,-1917.8971722941,-1929.539346771,-1940.801250794,-1783.0938063871
gdb_131659,OCC1=CC(=O)N=NO1,1.72911,0.96018,0.62814,3.357,62.35,-0.2658,-0.0644,0.2014,1622.4534,0.08206,-489.943463,-489.932043,-489.931098,-489.986668,33.814,-1376.6443044161,-1381.031847344,-1388.1421518231,-1293.4855567181
gdb_132395,c1c(cc(cc1F)F)F,1.76241,1.76231,0.88118,0.0004,60.13,-0.2584,-0.0112,0.2472,1126.2867,0.075931,-529.903101,-529.896388,-529.895444,-529.934465,25.99,-1358.8456391401,-1365.2995692051,-1371.8175051881,-1275.8199233501
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_127708,Cn1c(cc(=O)nn1)O,3.27136,1.4423,1.00734,7.1421,69.77,-0.2313,-0.0578,0.1735,1090.6271,0.10053,-469.999202,-469.991286,-469.990342,-470.031831,29.068,-1399.350090072,-1406.82497728,-1414.528905273,-1302.817243057
gdb_89629,CC1CC2(CC12)C1CC1,3.83047,1.02489,0.94597,0.2481,90.37,-0.2281,0.0892,0.3172,1374.1406,0.206127,-351.117987,-351.109069,-351.108125,-351.151645,35.141,-2192.0251064531,-2206.8713418841,-2219.912233922,-2037.405006326
gdb_18564,O=C1NC2CCOC12,3.83102,2.05697,1.66061,4.4706,60.66,-0.2354,0.0208,0.2561,787.0349,0.121248,-399.821742,-399.815302,-399.814358,-399.852467,24.602,-1489.048736568,-1498.339007313,-1506.63655882,-1387.693482888
gdb_130955,c1nnnn1CCC=O,6.51887,0.7219,0.68753,3.6121,67.61,-0.2755,-0.0508,0.2247,1538.8524,0.112528,-450.10965,-450.101399,-450.100455,-450.144871,27.648,-1456.386265609,-1464.539490046,-1472.836414044,-1354.742357789
gdb_42659,O=C1C2C3CC1CCC23,2.43182,1.86716,1.69261,3.3661,77.52,-0.2276,-0.0031,0.2245,929.1624,0.163576,-385.931621,-385.924821,-385.923877,-385.962749,27.958,-1939.0881512241,-1951.7086122321,-1962.37752025,-1809.366353199
gdb_98834,CCC(=O)C1CCC1O,3.00173,1.06889,0.92234,3.2318,78.98,-0.2462,-0.0226,0.2235,1370.3609,0.181585,-424.242423,-424.232866,-424.231922,-424.277446,35.355,-1997.100730765,-2009.767627439,-2021.622527467,-1856.196094851
gdb_120676,C1C2(N1CCO)COC2,3.91883,0.83829,0.82843,2.1686,76.52,-0.247,0.0617,0.3086,1467.7603,0.170372,-440.218715,-440.209691,-440.208747,-440.253251,33.185,-1833.619576049,-1845.731754767,-1856.99365879,-1698.786717219
gdb_104871,CCC1(OC)OCC=C1,2.20645,1.53268,1.22666,2.1377,80.0,-0.2487,0.008,0.2567,1158.9512,0.180853,-424.232415,-424.222802,-424.221858,-424.266812,35.465,-1990.8206206931,-2003.452376863,-2015.307276891,-1849.523164145
gdb_114062,CCC1CC2(C)OC12C,2.78171,1.15732,0.9514,1.7494,86.55,-0.2356,0.0874,0.323,1377.7779,0.203239,-388.280413,-388.270248,-388.269303,-388.315037,38.189,-2157.2730305241,-2171.3361347231,-2184.376399252,-2003.0030804191
gdb_35553,N#CC1CC2OCC2N1,2.57832,1.63491,1.47571,4.0939,70.97,-0.248,0.0278,0.2758,963.0007,0.138699,-418.000925,-417.993523,-417.992578,-418.032968,28.336,-1685.368692272,-1695.833032356,-1705.315320855,-1568.975812916
gdb_69583,CC12OC1C1(CC1)C=C2,3.63238,1.31227,1.17967,1.848,81.96,-0.2325,0.0052,0.2377,1123.0755,0.158845,-385.871975,-385.864003,-385.863059,-385.904042,31.884,-1901.6597494101,-1913.5447698701,-1924.213677888,-1772.527182336
gdb_70858,CC12CC3(C)C=CC1N23,2.75164,1.78022,1.35098,1.5849,83.18,-0.2079,0.0073,0.2151,1029.9613,0.171171,-365.989066,-365.981095,-365.980151,-366.020795,32.445,-1962.864467234,-1975.6386679471,-1986.90057197,-1826.7822379851
gdb_4811,c1c(nc([nH]1)CO)O,6.60791,1.27951,1.08337,3.2586,60.29,-0.1914,0.0337,0.2251,1019.589,0.108278,-415.892022,-415.884421,-415.883477,-415.924232,27.587,-1384.545897744,-1392.218450287,-1399.9230057891,-1290.499868896
gdb_84675,OC1C=CC2OC3C2C13,2.62798,2.05467,1.62957,2.5114,70.64,-0.2357,-0.0097,0.226,875.3041,0.138284,-421.782518,-421.775871,-421.774927,-421.813303,27.692,-1709.191443948,-1720.1301808361,-1729.613096844,-1592.3693484361
gdb_100206,CC(CN)(CC#N)C#N,2.63743,1.12571,0.96687,6.2536,76.13,-0.2644,0.0128,0.2772,1270.8868,0.14672,-398.153186,-398.143066,-398.142122,-398.18822,35.961,-1768.642901626,-1778.290224992,-1788.366137005,-1647.389337556
gdb_32089,CCc1ccnc(c1)O,3.23017,1.13341,0.90006,1.5187,82.24,-0.2303,-0.0162,0.2141,1308.9089,0.149536,-402.031833,-402.023617,-402.022673,-402.065599,31.041,-1853.367911788,-1864.2106397991,-1874.286551812,-1731.6788564721
gdb_68280,CC12CC(C1)C2(C)C=O,2.26721,1.4819,1.40901,2.7133,83.43,-0.2415,-0.0218,0.2197,1098.6749,0.18081,-387.054091,-387.044921,-387.043977,-387.0877,34.95,-2015.5965585401,-2028.5069287061,-2040.361828734,-1874.0606485721
gdb_20208,C1CC2COC3C1C23,3.20626,2.6922,2.14027,1.5303,69.12,-0.2294,0.0838,0.3132,731.8952,0.157837,-347.804908,-347.799017,-347.798073,-347.834654,24.595,-1763.422654255,-1775.724340691,-1785.800880213,-1641.960757197
gdb_20665,Cc1cnnoc1=O,3.45412,2.32303,1.40081,4.2898,59.82,-0.2787,-0.1043,0.1744,807.0568,0.082493,-414.644976,-414.638072,-414.637128,-414.676184,24.721,-1229.864929244,-1236.197750072,-1242.7163135641,-1148.56109815
gdb_124036,c1c2c(on1)OCC=C2,3.8199,1.64525,1.16658,4.1967,70.53,-0.2107,-0.0225,0.1881,969.5629,0.103433,-436.682239,-436.6758,-436.674856,-436.71324,24.895,-1498.003917507,-1506.4068905261,-1514.110818519,-1401.065699678
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_69843,CC12CC(O1)C1CC21O,2.30035,2.04422,1.55049,1.0183,74.05,-0.238,0.0715,0.3095,947.6644,0.159073,-422.981946,-422.974169,-422.973225,-423.013453,32.005,-1833.9916888861,-1845.9984460921,-1856.6673541101,-1704.2516931001
gdb_133106,CCc1c(cccn1)F,2.67648,1.47359,1.02754,1.3458,78.27,-0.2482,-0.0263,0.2219,1153.7266,0.136703,-426.042554,-426.034574,-426.03363,-426.075868,29.826,-1763.535605875,-1773.6378732661,-1783.120789274,-1648.3356211281
gdb_26150,CC(C)c1c(ocn1)N,2.5913,1.27263,1.04768,2.5122,78.54,-0.1981,0.0211,0.2193,1232.164,0.159347,-419.247213,-419.237848,-419.236904,-419.281714,34.3,-1839.57400895,-1850.583654355,-1861.252562373,-1711.3525849441
gdb_109718,OCC1C(O)C11COC1,3.29128,1.06036,0.99027,3.2616,72.0,-0.2403,0.0512,0.2915,1256.6484,0.158555,-460.104826,-460.095858,-460.094914,-460.138673,33.276,-1774.4241420431,-1785.682908521,-1796.351816539,-1645.896493645
gdb_65357,CC1(OC1C1CC1)C#C,3.32772,0.94753,0.8999,1.9387,83.77,-0.2519,0.0293,0.2812,1394.2811,0.156238,-385.824754,-385.81527,-385.814325,-385.859318,35.339,-1872.028146921,-1882.964373773,-1893.632654282,-1744.46246982
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_46730,N=C1OCC2C3CC3C12,2.8549,1.77031,1.41303,3.2003,75.31,-0.2478,0.0262,0.274,959.4911,0.150636,-401.933099,-401.926163,-401.925219,-401.964486,27.956,-1791.4114381821,-1803.057377713,-1813.133289726,-1668.229538955
gdb_59221,CC(C)C1N2CC2C1=O,2.40509,1.47936,1.02273,2.073,79.5,-0.2412,-0.0231,0.2181,1209.181,0.169796,-403.126354,-403.117317,-403.116373,-403.160144,33.978,-1912.338070063,-1924.4427186731,-1935.704622696,-1777.293113191
gdb_116621,CCN=C1OCC2CC12,4.36791,0.95073,0.84876,2.8197,83.89,-0.238,0.0285,0.2665,1434.0342,0.171789,-403.158505,-403.149872,-403.148928,-403.192808,32.232,-1932.513111922,-1944.871274168,-1956.133178191,-1797.790067167
gdb_116806,CCN=COCC1CC1,3.21863,0.73525,0.64671,2.9018,86.88,-0.2406,0.0336,0.2742,1818.8677,0.192752,-404.329345,-404.319157,-404.318212,-404.365984,36.563,-2039.374129568,-2052.5336208071,-2064.980889331,-1892.745984065
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_100175,CNC(C)(C=O)C(N)=O,1.77334,1.52585,1.21975,2.658,72.63,-0.2296,-0.037,0.1926,1162.9887,0.157236,-456.380262,-456.370026,-456.369082,-456.41538,37.172,-1786.3876011281,-1796.850058685,-1807.518966703,-1658.297326503
gdb_35171,C#CC1OC11C2CC1C2,3.80301,1.2196,1.09989,1.8115,79.8,-0.2555,0.0174,0.2729,1132.3327,0.135144,-384.575687,-384.568104,-384.56716,-384.607744,30.033,-1716.0789827321,-1726.430998705,-1735.913914713,-1600.31110234
gdb_132646,c1c(nc(c(n1)O)N)F,3.21908,1.41258,0.98224,2.6929,66.16,-0.2119,-0.0338,0.178,1072.2695,0.090301,-494.0978,-494.090552,-494.089608,-494.129304,28.257,-1364.661392552,-1371.666903028,-1378.777835016,-1274.195302549
gdb_125282,Cc1cc2c(o1)nno2,5.32034,1.30855,1.05715,4.9498,69.35,-0.2406,-0.0547,0.1859,1049.6502,0.089334,-452.72521,-452.71823,-452.717286,-452.756676,25.929,-1376.3644354021,-1383.5387457991,-1390.6496777871,-1286.0953832251
gdb_121843,CCOCC(C)(C)CO,3.83338,0.69366,0.68409,2.1675,86.58,-0.2494,0.0711,0.3205,1815.2197,0.225126,-426.624017,-426.611985,-426.611041,-426.661559,42.815,-2235.8691602831,-2250.537183158,-2264.764067206,-2069.8032959961
gdb_63474,CC1(O)CC1(O)C1CO1,2.90757,1.22327,1.09601,2.0313,72.65,-0.2397,0.073,0.3127,1188.6524,0.156205,-460.120775,-460.111371,-460.110427,-460.154432,35.913,-1784.4322830841,-1795.4174556381,-1806.0863636561,-1655.785407976
gdb_104550,CCC1(CC(=O)O1)C#C,2.4478,1.31259,1.03784,4.0535,74.91,-0.2734,0.006,0.2794,1197.8176,0.13333,-421.825853,-421.816837,-421.815892,-421.859678,33.401,-1736.3845464631,-1745.8367145301,-1755.3190030291,-1621.470078311
gdb_123302,C#Cc1cc(n[nH]1)C#C,6.74337,0.90592,0.79863,2.2696,86.49,-0.2346,-0.0299,0.2048,1328.8793,0.089144,-378.429579,-378.421753,-378.420809,-378.461868,29.516,-1464.205027749,-1470.8497205501,-1477.960652538,-1374.9644628231
gdb_41704,C1OC2OC3C=CC2C13,3.5359,1.8162,1.79756,2.3984,70.08,-0.2355,-0.0004,0.2351,833.8441,0.140015,-421.826494,-421.820714,-421.81977,-421.856276,25.129,-1736.7867797321,-1748.269566923,-1757.752482931,-1619.335292693
gdb_73990,CC1=C2CC3C2C3(O)C1,2.91759,1.6737,1.24829,1.8342,83.27,-0.2019,-0.0241,0.1779,1039.5963,0.158244,-385.792471,-385.784529,-385.783584,-385.824261,32.188,-1851.770273874,-1863.6741196041,-1874.342400113,-1722.4638868071
gdb_111084,OCC1C2CC(=O)C1O2,2.41902,1.48021,1.20028,1.8685,67.04,-0.2377,-0.027,0.2107,1072.6546,0.136062,-458.940139,-458.932239,-458.931295,-458.973144,29.892,-1671.4241872741,-1681.576027876,-1691.058943884,-1555.73913807
gdb_43635,C1C(CO1)N2CC(=O)C2,5.62315,0.85388,0.77135,1.3673,73.32,-0.2402,-0.0313,0.2089,1420.1199,0.146528,-439.040857,-439.032441,-439.031497,-439.075316,30.187,-1722.3547002411,-1733.0712989431,-1743.147210956,-1600.84448499
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_131779,C(CO)c1c(nno1)O,3.30328,0.9898,0.7993,2.4672,65.0,-0.2411,-0.0394,0.2017,1356.6955,0.111254,-491.051344,-491.042591,-491.041647,-491.085949,30.614,-1443.997982931,-1451.83619785,-1460.133121848,-1342.0716960611
gdb_56825,CC1C(O)C1C(O)C#N,2.50023,1.20973,0.95285,5.0901,72.75,-0.2704,0.0158,0.2862,1257.7393,0.145625,-439.069779,-439.059839,-439.058894,-439.105008,35.559,-1740.5035155391,-1750.263790525,-1760.339075029,-1619.476482218
gdb_94330,CC1CCC11OC1C#N,2.69142,1.24248,1.10332,3.946,76.8,-0.2871,-0.0036,0.2835,1181.0181,0.146481,-401.934086,-401.925294,-401.92435,-401.96817,32.272,-1792.030789565,-1802.5120723921,-1812.587984405,-1670.541282111
gdb_1686,[NH3+]CC(O)C([O-])=O,3.75243,2.21217,1.74956,3.9333,49.1,-0.2534,0.0125,0.2659,738.2968,0.114401,-398.880824,-398.873593,-398.872648,-398.912502,25.922,-1293.2954214911,-1301.1995248551,-1308.9040803571,-1201.4092786211
gdb_33679,N#CC12C3COC1CN23,3.2853,1.46189,1.3968,3.9857,70.15,-0.2616,-0.0057,0.2559,956.6622,0.114946,-416.767455,-416.760802,-416.759858,-416.798548,26.028,-1539.206785956,-1548.3640247931,-1556.660948791,-1435.588734822
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_51046,C1CC(C1)(CC=O)C=O,2.40179,1.38246,1.14659,3.6291,75.83,-0.25,-0.0223,0.2276,1152.9937,0.156613,-423.036244,-423.026923,-423.025979,-423.070918,33.324,-1868.0641725681,-1879.102055878,-1889.770963896,-1740.3114977851
gdb_74346,CC1=C[C-](OC1=[NH2+])C#N,3.67581,1.1158,0.86129,6.3827,81.37,-0.2052,-0.0248,0.1804,1274.2515,0.112827,-416.859113,-416.850364,-416.84942,-416.893128,31.209,-1596.723005878,-1604.564985851,-1612.8619098491,-1494.938536042
gdb_45634,C1C(=CNC1=O)CC#N,3.9917,0.93129,0.81695,4.9448,72.72,-0.2306,-0.0203,0.2103,1338.7788,0.113205,-416.869989,-416.861812,-416.860868,-416.903619,29.6,-1603.547793762,-1611.748708883,-1620.045632881,-1501.521732961
gdb_17889,CC1C2CC1OCC2,3.62657,1.88592,1.67658,1.3999,73.79,-0.2316,0.0868,0.3184,884.4176,0.179614,-348.994647,-348.987562,-348.986618,-349.02542,28.673,-1882.142964492,-1895.4725106701,-1906.735042202,-1747.9545574051
gdb_82459,CC12CC3C(O)C1CN23,2.75141,1.69086,1.5261,1.0555,77.79,-0.2208,0.0687,0.2895,980.8995,0.172576,-403.096257,-403.088674,-403.087729,-403.127644,31.371,-1893.45193169,-1906.4689783861,-1917.7302549,-1756.899070691
gdb_54111,OC1(C2CC1[NH2+]2)C([O-])=O,2.98943,1.6637,1.21585,4.7939,65.2,-0.2712,0.0026,0.2737,988.8804,0.125252,-474.991812,-474.984756,-474.983812,-475.023271,28.202,-1555.2452884871,-1565.0375664321,-1573.927486435,-1444.9674843361
gdb_104270,OCC1(O)CCC1C#C,2.24608,1.3162,1.08892,2.127,77.57,-0.2504,0.0462,0.2966,1200.3769,0.157071,-422.977928,-422.968402,-422.967458,-423.011931,36.207,-1831.4703577241,-1842.3796016891,-1853.048509707,-1703.296624402
gdb_37032,C1CC23NC12CCC=C3,2.80507,1.72127,1.41898,2.0726,83.51,-0.2079,0.0094,0.2174,1004.2225,0.173975,-365.980997,-365.973625,-365.972681,-366.012613,30.284,-1957.801097113,-1970.9511757171,-1982.21307974,-1821.647959347
gdb_27787,CC1=CC(N)=CC(=N)O1,2.03089,1.75591,0.94787,4.8261,84.06,-0.1893,-0.0204,0.1689,1207.6145,0.136699,-418.058281,-418.049849,-418.048905,-418.090995,32.602,-1721.3600984761,-1731.1781042901,-1740.661020298,-1605.3882776591
gdb_133550,FC(F)(F)C12CC(C1)C2,2.96012,1.28939,1.28926,2.2785,61.51,-0.3151,0.0958,0.4109,1029.557,0.121904,-532.213625,-532.206178,-532.205234,-532.246369,28.465,-1553.017004028,-1562.5645534631,-1571.454473466,-1444.115327114
gdb_23690,FC1=CN=CC(=N)N1,3.7709,1.976,1.29658,0.9904,62.61,-0.2138,-0.0546,0.1592,837.1207,0.085545,-418.832387,-418.826249,-418.825305,-418.862742,23.463,-1238.636250046,-1245.4497427681,-1251.96830626,-1156.832294279
gdb_119900,CC1C(CCO)C1(C)C,2.54793,0.8564,0.79184,1.3067,90.04,-0.2521,0.0784,0.3305,1635.9026,0.226309,-389.483755,-389.47222,-389.471276,-389.52048,41.98,-2284.529345688,-2299.5098680451,-2313.736752093,-2118.2068302201
gdb_52208,O=CNCC1OC1C#C,3.9629,0.77561,0.71315,2.3857,73.92,-0.2564,0.0088,0.2651,1543.478,0.122285,-437.848459,-437.839231,-437.838287,-437.884154,32.35,-1601.965843573,-1610.395799479,-1619.285719482,-1494.602191218
gdb_43575,N=C1OC(C#N)C2CN12,3.37191,1.40105,1.14211,2.1756,67.56,-0.2785,-0.0117,0.2668,1027.9342,0.102324,-432.856674,-432.84946,-432.848516,-432.888858,26.789,-1446.588340083,-1454.5043661181,-1462.208294111,-1350.032275235
gdb_92474,CC1CC2COC1CO2,2.54816,1.62511,1.59117,1.0201,76.66,-0.2397,0.0762,0.316,1004.1881,0.185462,-424.238351,-424.230622,-424.229678,-424.270405,30.987,-1994.5455141171,-2008.359497243,-2020.214397271,-1851.777803982
gdb_21886,C1Cn2c1nc(n2)O,6.70165,1.69391,1.38067,3.6975,60.15,-0.2278,0.0171,0.2449,835.2778,0.098259,-394.767915,-394.761678,-394.760734,-394.798636,23.011,-1294.7393197,-1302.3792417751,-1309.490801272,-1206.39232759
gdb_72319,OC12CN=C3NC1C23O,2.58983,1.74139,1.12067,3.2431,79.43,-0.1821,-0.0521,0.13,1022.0651,0.112181,-453.892695,-453.884725,-453.883781,-453.924558,31.308,-1481.120160353,-1489.450342328,-1497.747266326,-1377.729267477
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_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_5568,CCc1ccoc1C,3.11274,1.75368,1.21765,0.6884,74.79,-0.2069,0.0266,0.2335,1028.1823,0.153648,-347.848779,-347.840463,-347.839519,-347.882066,30.178,-1790.952101594,-1801.7320787051,-1811.808618227,-1671.7122139051
gdb_130507,c1cnc-2noncc12,4.08388,1.72774,1.2141,4.4518,72.84,-0.2617,-0.1087,0.153,904.2136,0.079728,-431.615339,-431.609557,-431.608612,-431.645461,22.813,-1295.491075482,-1302.528588917,-1309.045897391,-1211.012048848
gdb_123090,CCCCCNC(=O)C,5.34463,0.47585,0.46541,3.4729,88.69,-0.2396,0.0392,0.2788,2471.4379,0.215439,-405.600237,-405.58843,-405.587486,-405.640024,40.405,-2209.018677682,-2222.9393373381,-2236.573225381,-2050.994968739
gdb_87854,CC1CC11CC2CC2C1,2.86844,1.34793,1.20391,0.0732,88.72,-0.2525,0.0942,0.3467,1175.9156,0.207406,-351.150515,-351.142103,-351.141159,-351.183129,34.188,-2212.436719205,-2227.6004741901,-2240.641366228,-2057.1614996821
gdb_78318,CC1C2C1C1(C)OCC21,2.98889,1.38564,1.21215,1.6767,82.09,-0.2401,0.0743,0.3144,1146.4977,0.182112,-387.041046,-387.032666,-387.031722,-387.073355,33.44,-2007.4107036351,-2020.8168059111,-2032.671705939,-1865.0590319671
gdb_5519,Cc1c(ocn1)CO,3.31889,1.89127,1.26491,1.2954,63.35,-0.2336,0.0008,0.2344,925.7993,0.11931,-399.830803,-399.823102,-399.822158,-399.863266,27.397,-1494.7345956171,-1503.2335775131,-1511.53112902,-1394.4699525791
gdb_38174,C1OC2CC=CC3OC123,2.67899,1.94201,1.28659,1.6791,72.34,-0.2483,-0.0079,0.2404,968.7933,0.137364,-421.791778,-421.78481,-421.783866,-421.823187,27.709,-1715.0021772881,-1725.7394837871,-1735.222399795,-1598.571647392
gdb_25098,N=C1N=CNC(=O)C=N1,3.19509,1.51873,1.15248,4.3436,69.4,-0.2611,-0.0878,0.1734,999.5648,0.091579,-448.957871,-448.950803,-448.949859,-448.989857,26.201,-1361.486197012,-1368.604659108,-1375.715591096,-1271.183259349
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_39674,C1OCC1C1CCC=C1,4.36791,0.95287,0.82028,2.011,83.73,-0.2415,0.0214,0.2628,1415.2106,0.184214,-387.078141,-387.069724,-387.06878,-387.11238,31.288,-2030.6881499901,-2044.071034433,-2055.925934461,-1889.547570692
gdb_122246,CCOCC1(CC1)C#C,2.65524,0.92178,0.77137,1.3095,86.57,-0.2407,0.0555,0.2962,1581.3885,0.179402,-387.037605,-387.027228,-387.026283,-387.073758,37.59,-2005.251445166,-2017.404411969,-2029.258684488,-1865.311918094
gdb_124969,Cc1c(onn1)CC#C,3.1676,1.25196,0.94618,3.8659,72.69,-0.2604,-0.0347,0.2257,1185.4327,0.110279,-416.759608,-416.750893,-416.749949,-416.794199,30.841,-1534.2827228331,-1542.1460381121,-1550.4429621101,-1432.8596981811
gdb_4873,c1cc([nH]c1CO)O,4.61603,1.35921,1.10107,1.7273,65.09,-0.1846,0.0422,0.2268,1033.5172,0.119655,-399.826601,-399.818803,-399.817859,-399.858926,28.887,-1492.0978027991,-1500.535916322,-1508.833467829,-1391.7465635191
gdb_123287,C#CC#Cc1ncon1,10.09263,0.69054,0.64632,1.027,84.4,-0.2596,-0.0714,0.1882,1572.7024,0.06546,-414.346822,-414.339452,-414.338507,-414.379382,26.226,-1275.941032587,-1281.0941364951,-1287.018448964,-1199.9854607001
gdb_100481,OCC(O)C#CC1CN1,5.21729,0.57989,0.54457,1.3547,80.64,-0.2458,0.0102,0.2561,1984.8396,0.146699,-439.014266,-439.004441,-439.003497,-439.050775,34.695,-1705.6686084221,-1715.501046943,-1725.576958956,-1585.444786621
gdb_20058,C1CC1C1OCC=C1,4.44616,1.58439,1.43647,1.4735,72.71,-0.2331,0.0185,0.2517,934.01,0.154718,-347.79041,-347.783105,-347.782161,-347.822393,27.667,-1754.325028773,-1765.739417483,-1775.815957005,-1634.266869348
gdb_37974,C1CC2C3OC(CO1)C23,2.60517,1.96699,1.41206,2.5267,74.16,-0.2322,0.0834,0.3156,958.2844,0.161791,-422.980332,-422.97336,-422.972416,-423.011491,28.471,-1832.97888936,-1845.490791311,-1856.1596993291,-1703.020520442
gdb_45866,N=C1NC=NCC1C#N,2.05364,1.87165,1.29522,4.7402,72.66,-0.2583,-0.0344,0.2239,999.5301,0.115455,-413.02146,-413.013782,-413.012838,-413.053937,28.453,-1537.722099662,-1546.235514265,-1554.532438263,-1434.612330818
gdb_132166,c1c(=O)c(coc1F)N,3.36058,1.34059,0.95912,2.9086,64.77,-0.2205,-0.0348,0.1858,1094.4237,0.08962,-497.894133,-497.886886,-497.885941,-497.925767,27.939,-1397.733626888,-1404.740392382,-1411.850696861,-1307.709303221
gdb_104269,NC1(CO)COC1C#N,2.97325,1.16875,1.01031,5.9571,68.83,-0.256,-0.0014,0.2546,1191.6375,0.134969,-455.113592,-455.104128,-455.103183,-455.148435,33.537,-1619.392396012,-1628.562185029,-1638.044473528,-1504.500518184
gdb_44726,O=C1CC2OC(C#N)C12,2.42571,1.74192,1.22202,5.1569,65.75,-0.2672,-0.0525,0.2146,988.2353,0.100177,-436.668482,-436.661021,-436.660077,-436.701137,27.357,-1489.3712761941,-1497.132935015,-1504.836863008,-1393.4709582511
gdb_32462,c1c(c(c([nH]1)O)N)CO,3.20102,1.15656,0.8579,0.6125,71.99,-0.1708,0.0558,0.2266,1285.7819,0.135588,-455.154951,-455.145206,-455.144261,-455.189872,35.086,-1645.345540743,-1654.338999731,-1663.82128823,-1530.502608617
gdb_89250,CC12CC(O)C1N1CC21,2.46676,1.79393,1.31732,2.9167,77.92,-0.2172,0.0557,0.273,1034.6801,0.170973,-403.071653,-403.063498,-403.062554,-403.10363,32.908,-1878.0127002541,-1890.670811802,-1901.932715825,-1741.830069565
gdb_5744,CC1CC2=CC=CN12,4.67824,1.82861,1.41306,2.2364,75.73,-0.1943,0.0549,0.2493,895.5697,0.144192,-326.735993,-326.729042,-326.728098,-326.767288,26.81,-1708.2495529391,-1718.9975270911,-1728.481070608,-1594.3930649611
gdb_16180,OCC12CC1CCC2,4.00257,1.53626,1.33089,1.3497,74.51,-0.2576,0.0766,0.3343,996.1628,0.178831,-349.005076,-348.997287,-348.996343,-349.036982,30.376,-1888.687255853,-1901.575035695,-1912.837567227,-1755.209816463
gdb_7026,C(C=O)C(=N)NC=O,7.4254,0.93419,0.84547,5.0758,61.03,-0.2522,-0.0353,0.2169,1252.1891,0.105827,-415.895099,-415.886753,-415.885809,-415.929372,28.043,-1386.4767429371,-1393.681801275,-1401.386356777,-1293.725265156
gdb_14245,CC1CC2C1OC2=N,3.93679,1.74544,1.56841,2.7776,69.15,-0.2582,0.0269,0.2851,879.3421,0.143139,-363.851686,-363.844544,-363.8436,-363.883087,27.365,-1644.172098913,-1654.799591337,-1664.283134854,-1530.126103217
gdb_104271,OCC1(O)CCC1C#N,2.25507,1.32836,1.09871,3.4594,72.29,-0.2718,0.026,0.2978,1170.2499,0.146872,-439.086513,-439.077352,-439.076408,-439.120372,34.054,-1751.0042511451,-1761.253355642,-1771.329267655,-1629.117530494
gdb_34114,C#CC12CC3CC1C3O2,3.59539,1.46542,1.3884,1.7866,78.31,-0.2456,0.02,0.2656,980.6899,0.136816,-384.612713,-384.605896,-384.604952,-384.643655,28.488,-1739.313130966,-1750.1458188331,-1759.628734841,-1622.8455780391
gdb_104708,C1C(=O)NC1(CO)CO,2.71813,1.15852,1.03136,2.8062,68.49,-0.2526,0.0162,0.2688,1208.7674,0.147329,-476.235359,-476.226428,-476.225483,-476.269091,33.659,-1707.7306029961,-1718.1234070541,-1728.1986915581,-1585.5081650301
gdb_57547,CC(C)(COC1CC1)O,3.53543,0.81438,0.79129,2.0348,82.95,-0.2546,0.0816,0.3362,1603.9832,0.20257,-425.410398,-425.399793,-425.398849,-425.446467,39.599,-2102.163935126,-2115.950307856,-2128.991199894,-1948.544711854
gdb_8063,CC12CN(C1)C2CO,3.59867,1.58968,1.35188,2.8358,71.83,-0.236,0.0671,0.3031,983.6423,0.166171,-364.979117,-364.971278,-364.970334,-365.011301,30.1,-1723.793578378,-1735.760802517,-1746.430338044,-1596.867960457
gdb_88230,CC1NC1C#CC1CN1,4.34247,0.6754,0.64095,2.727,89.03,-0.2318,0.0249,0.2567,1797.0137,0.159368,-381.987449,-381.978037,-381.977093,-382.023861,33.685,-1813.2456138371,-1824.226393828,-1834.895301846,-1686.479383202
gdb_104796,OCC1(CO)CC2CC12,2.63806,1.33325,1.11264,3.3194,77.9,-0.2381,0.0576,0.2957,1178.3598,0.182715,-424.184668,-424.17572,-424.174776,-424.217924,34.928,-1960.85894847,-1973.9079981251,-1985.762898153,-1818.845504153
gdb_10436,C1C(CO1)(CO)C=O,3.15094,1.71817,1.37995,1.5957,60.8,-0.2632,-0.0478,0.2154,917.0839,0.129366,-420.853038,-420.84497,-420.844026,-420.886211,28.407,-1520.6155768131,-1529.77281565,-1538.663363162,-1414.1630675261
gdb_74490,CC1=CC2(CC2)OCC1,2.88196,1.33118,1.01597,1.1891,88.02,-0.2146,0.0267,0.2413,1246.5077,0.182808,-387.094015,-387.085487,-387.084543,-387.126841,33.739,-2040.6492278561,-2053.9624588001,-2065.817358828,-1898.6219783411
gdb_93748,CC1OCC(C)=C1C#C,1.97094,1.70316,0.9747,1.4432,88.44,-0.223,-0.0193,0.2037,1233.8112,0.156867,-385.88086,-385.871261,-385.870317,-385.915264,35.191,-1907.235166875,-1918.099230192,-1928.76813821,-1779.569088334
gdb_58865,CC(C)C12CC1OC2C,2.5053,1.33396,1.04215,1.8072,85.01,-0.2265,0.0737,0.3002,1273.4308,0.203929,-388.260686,-388.250887,-388.249942,-388.295133,37.476,-2144.8941604811,-2159.1869329741,-2172.227197503,-1990.5131412831
gdb_8456,CC1CC2(C)CC1C2,3.7543,1.69454,1.52618,0.0764,81.66,-0.2855,0.0877,0.3732,970.2513,0.202022,-313.075988,-313.068278,-313.067333,-313.10722,31.573,-2069.51840691,-2084.2334929601,-2096.681388993,-1922.503088354
gdb_81848,CC1=CC2(C)CC2C1O,2.70948,1.40868,1.06405,1.4932,84.72,-0.2232,0.017,0.2402,1209.6889,0.181785,-387.097351,-387.088134,-387.08719,-387.1306,35.764,-2042.7425978801,-2055.6234751231,-2067.478375151,-1900.9807846721
gdb_132202,c1c(=O)cc(oc1N)F,2.01706,1.80601,0.95354,5.1597,64.95,-0.2302,-0.0194,0.2108,1104.8035,0.089229,-497.898622,-497.891214,-497.89027,-497.930522,28.198,-1400.5505147891,-1407.456251334,-1414.567183322,-1310.693108516
gdb_24001,C#Cc1cnc2n1CC2,3.51627,1.40266,1.01566,3.5366,83.7,-0.2111,-0.0047,0.2063,1112.8609,0.114064,-379.644952,-379.637466,-379.636522,-379.677303,28.008,-1599.010903692,-1607.6460550411,-1615.942979039,-1496.438282552
gdb_41226,C1OC2C11OC22COC12,2.45615,1.93284,1.16641,2.9525,67.48,-0.2314,-0.0324,0.1989,995.0711,0.112566,-457.733358,-457.725983,-457.725039,-457.765763,27.258,-1542.0098686591,-1550.714045998,-1559.010969996,-1439.319275827
gdb_121984,CCCCC(O)CC=O,5.30616,0.50434,0.48235,3.3599,84.25,-0.2425,-0.0198,0.2227,2306.3749,0.202278,-425.443466,-425.432051,-425.431107,-425.481531,39.707,-2122.9144027381,-2136.1924931781,-2149.233385216,-1970.5476874301
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_91355,CC1OC2CN(C)C12C,2.21503,1.51968,1.41099,2.1926,82.59,-0.2064,0.0723,0.2787,1119.3085,0.192544,-404.309042,-404.299622,-404.298677,-404.342584,35.928,-2026.633814341,-2040.275232492,-2052.722501016,-1878.062273465
gdb_17266,OC12CC(C1)C21CO1,3.19756,2.16937,1.81958,2.5289,65.06,-0.2539,0.0735,0.3274,791.2488,0.130116,-383.660298,-383.653431,-383.652487,-383.690914,27.231,-1536.3453449161,-1546.2568495711,-1555.147397083,-1428.5443187881
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_34191,N#CC12CC3C=CC1N23,4.37943,1.39897,1.24124,4.8686,74.85,-0.2403,-0.03,0.2103,980.8646,0.115049,-379.641854,-379.635319,-379.634375,-379.672673,26.137,-1597.0668808101,-1606.298793218,-1614.595717216,-1493.532915882
gdb_69130,CC12CC1C(=O)C(=O)O2,2.81453,1.5647,1.18813,5.5982,66.89,-0.2541,-0.0799,0.1743,1031.5474,0.111706,-457.804218,-457.796542,-457.795598,-457.836373,29.088,-1586.4751563991,-1594.990453529,-1603.2873775271,-1483.627686317
gdb_118040,CCOC(C)C(C)C=O,3.22148,0.81111,0.68615,3.1033,84.14,-0.2478,-0.0213,0.2265,1697.9015,0.201313,-425.438981,-425.427416,-425.426472,-425.477043,40.152,-2120.1000248731,-2133.283988963,-2146.324881001,-1967.7314270381
gdb_40599,C1C2C1C1C2C1N1CC1,5.03508,1.04661,1.02397,1.2922,82.59,-0.2052,0.0814,0.2866,1240.3909,0.171516,-365.892409,-365.884784,-365.88384,-365.924505,31.021,-1902.211329821,-1915.2026486481,-1926.464552671,-1766.3593963751
gdb_96856,CN=C1OC(C)C11CN1,2.40464,1.39974,0.9934,1.3316,80.24,-0.244,0.0184,0.2624,1250.4023,0.158408,-419.180506,-419.171157,-419.170213,-419.214985,33.584,-1797.714766087,-1808.734451636,-1819.403359654,-1669.479536883
gdb_99219,CCC(=O)NCC(=O)C,4.69859,0.6733,0.60155,2.0762,77.98,-0.2422,-0.0281,0.214,1870.862,0.167512,-440.350638,-440.339534,-440.33859,-440.390096,37.267,-1916.402445856,-1927.209405854,-1938.471309877,-1784.6581863241
gdb_133326,c1c(c(c(nn1)O)N)F,2.42146,1.83925,1.04602,3.6514,64.93,-0.2309,-0.0281,0.2028,1017.4954,0.089948,-494.056241,-494.04891,-494.047966,-494.087802,28.334,-1338.582746021,-1345.53617325,-1352.647105238,-1248.152424031
gdb_52191,N=COCC1OC1C#C,3.76078,0.82639,0.7952,3.8378,73.98,-0.2608,0.0033,0.2641,1453.5837,0.121708,-437.814332,-437.805148,-437.804204,-437.849579,32.283,-1580.55084393,-1589.008410232,-1597.898330235,-1472.906067543
gdb_36923,C(C1CO1)C1OCC=C1,4.90635,0.8369,0.78211,2.6571,77.65,-0.2366,0.0119,0.2486,1474.1376,0.159086,-423.001572,-422.993133,-422.992189,-423.035806,30.863,-1846.3071805201,-1857.898526768,-1868.567434786,-1718.278401777
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_45351,O=C1CN2CCC(=O)C12,2.42625,1.80196,1.17909,3.9736,69.72,-0.2363,-0.0537,0.1826,1019.7717,0.124415,-437.898733,-437.891339,-437.890395,-437.931017,28.157,-1633.513231039,-1643.094038451,-1651.983958454,-1524.009145485
gdb_59642,CC(C)C1CCC(O)C1,2.83519,1.00558,0.87054,1.3218,88.64,-0.2593,0.0744,0.3337,1481.7124,0.229278,-389.515218,-389.505163,-389.504219,-389.550329,38.772,-2304.2726613551,-2320.1818970321,-2334.40878108,-2136.937346361
gdb_1305,CC1(C(=O)CN1)C,3.34258,2.61605,2.18632,2.4752,60.92,-0.2387,-0.0216,0.2172,706.0824,0.135221,-325.778234,-325.770634,-325.76969,-325.809559,27.754,-1501.928358793,-1511.379271842,-1520.270446863,-1396.961790818
gdb_26915,c1c(=O)oc(c(n1)N)O,3.12955,1.48619,1.00893,3.572,70.04,-0.1996,-0.0714,0.1283,1068.678,0.088971,-489.927007,-489.919235,-489.91829,-489.959152,29.223,-1366.3180163121,-1372.994712072,-1380.1050165511,-1276.219019074
gdb_117117,CCOC(=O)C(O)C#N,2.59729,1.02946,0.79998,4.5764,66.51,-0.3068,-0.0257,0.2811,1421.5403,0.12184,-475.06142,-475.051627,-475.050683,-475.097476,33.373,-1598.9249349591,-1606.999720771,-1615.8896407741,-1491.531789681
gdb_8752,CN(C=N)C(=O)C#C,4.40023,1.42907,1.08601,2.078,70.39,-0.2579,-0.0549,0.203,1023.488,0.105859,-378.713325,-378.704878,-378.703934,-378.746492,29.408,-1409.087774734,-1416.230082172,-1423.934637674,-1315.898295671
gdb_115342,CCC1OCC(C)C1C,3.10909,1.06069,0.89373,1.5065,88.8,-0.237,0.0775,0.3146,1449.563,0.228754,-389.512256,-389.501936,-389.500992,-389.5473,38.72,-2302.413979697,-2318.156925489,-2332.383809537,-2135.0366216
gdb_10921,CC1C2CC2(O)C1C,3.01388,1.87704,1.45512,1.4825,74.34,-0.2288,0.0762,0.3051,953.4703,0.176161,-348.978652,-348.970202,-348.969258,-349.010747,32.919,-1872.1059580371,-1884.57895443,-1895.841485962,-1738.747117848
gdb_119605,CCCC12CC1CCO2,3.83242,0.93143,0.85239,1.1889,85.81,-0.2241,0.0862,0.3103,1490.3614,0.206277,-388.292225,-388.283015,-388.282071,-388.326435,35.233,-2164.685166832,-2179.3475421261,-2192.388434164,-2010.1554280011
gdb_48689,O=CC12CC(C#N)C1N2,4.95135,0.99487,0.91078,1.6257,71.69,-0.2686,-0.0485,0.22,1221.1998,0.112613,-416.788136,-416.780219,-416.779274,-416.821084,28.764,-1552.1842995851,-1560.548367046,-1568.844663535,-1449.730277646
gdb_70930,CC12CC3(C1)OCOC23,3.49126,1.50518,1.294,1.1458,75.47,-0.2449,0.079,0.3239,1031.2852,0.159822,-422.948129,-422.940547,-422.939603,-422.980099,30.159,-1812.7712170331,-1824.900338494,-1835.569246512,-1683.3217579141
gdb_84626,CC1C=CC2OC1C2=O,2.33471,1.83591,1.47866,2.2932,72.76,-0.2378,-0.0229,0.2149,964.8824,0.136238,-421.823859,-421.816338,-421.815394,-421.855706,29.351,-1735.1332935171,-1745.523587539,-1755.0065035471,-1618.9776125631
gdb_50255,O=CC1NC2CC(=O)C12,2.68383,1.45334,1.075,4.8804,69.8,-0.2465,-0.0418,0.2047,1096.6439,0.123179,-437.862563,-437.854627,-437.853683,-437.895887,29.302,-1610.8162305091,-1620.0569280431,-1628.946848046,-1501.9647543151
gdb_101172,COC(C)C1C(C)C1O,2.28505,1.17695,0.93761,1.2357,82.53,-0.2403,0.0702,0.3105,1384.382,0.202739,-425.400266,-425.389134,-425.38819,-425.437151,39.854,-2095.8060139381,-2109.2616894251,-2122.302581463,-1942.6988380101
gdb_26602,CC1=C(O)N=COC1=N,2.38112,1.88997,1.0605,2.7283,73.49,-0.2168,-0.0435,0.1733,1058.3224,0.113438,-453.996923,-453.98899,-453.988046,-454.029466,29.592,-1546.524168405,-1554.877568213,-1563.174492211,-1443.559981649
gdb_10452,C1CC1(CC#N)C=O,3.35951,1.49868,1.22264,4.0655,65.83,-0.2668,-0.0407,0.2262,985.5978,0.117538,-362.676483,-362.668426,-362.667482,-362.709606,28.387,-1534.5732595001,-1542.8494757011,-1551.147027208,-1434.9787960741
gdb_115227,COC1CNC(=O)OC1,4.31711,0.98714,0.84578,4.7738,69.18,-0.2532,0.0564,0.3096,1340.3603,0.148571,-476.255512,-476.246643,-476.245699,-476.289831,31.599,-1720.3767918731,-1730.808501489,-1740.884413502,-1598.52270169
gdb_54971,CC1(CC1C(N)=O)C=O,3.10006,1.01216,0.96498,3.46,75.16,-0.2537,-0.0285,0.2252,1286.0442,0.145602,-439.128268,-439.118592,-439.117648,-439.162958,35.054,-1777.20588944,-1787.131826802,-1797.207738815,-1655.8406287681
gdb_15151,CC#CC#CC1CO1,14.45531,0.61321,0.61185,2.1892,87.98,-0.2334,-0.0213,0.2122,1789.2194,0.104981,-345.334662,-345.325963,-345.325019,-345.371242,28.858,-1469.024296869,-1476.0097270571,-1483.714282559,-1378.5927198611
gdb_71824,CC12C=CC3CC1(O)C23,2.53343,2.01254,1.36438,1.0092,79.48,-0.2089,0.0172,0.226,980.257,0.159421,-385.86165,-385.85384,-385.852896,-385.893199,31.984,-1895.1807189851,-1907.1673959031,-1917.836303921,-1765.7231022491
gdb_116938,CC#CCC#CCCO,3.51181,0.47505,0.4319,1.5551,89.06,-0.2408,0.0475,0.2883,2505.1167,0.155817,-385.833407,-385.821894,-385.82095,-385.875081,37.77,-1877.4579822981,-1887.1209933891,-1897.789901407,-1754.3538941871
gdb_101876,CCC(O)COCC#N,2.07731,1.06191,0.85008,3.5275,75.15,-0.2652,0.0057,0.2709,1444.3726,0.168542,-440.281926,-440.27131,-440.270366,-440.319025,37.017,-1873.2850474481,-1884.398231838,-1895.6601358611,-1740.060494185
gdb_24527,c1cc-2ncnc2[nH]c1,3.95582,1.75661,1.21644,5.1524,78.9,-0.2349,-0.0587,0.1762,932.2485,0.107108,-395.810987,-395.805232,-395.804288,-395.840972,23.452,-1554.595189163,-1563.427378338,-1571.131306331,-1456.915255696
gdb_121935,CCCCC(O)C1CO1,5.1167,0.59636,0.57286,1.4847,83.07,-0.2629,0.0853,0.3482,2025.089,0.204105,-425.411279,-425.400799,-425.399855,-425.447669,37.93,-2102.7167705551,-2116.5815819101,-2129.622473948,-1949.2989776721
gdb_116777,CCN=COC1(CC1)C,3.48615,0.75611,0.7502,2.8216,87.0,-0.2418,0.0305,0.2722,1693.6879,0.191417,-404.335271,-404.324945,-404.324,-404.371159,37.865,-2043.092747902,-2056.165642899,-2068.612911423,-1895.99334314
gdb_59181,CC(O)C1C2CC1(C)O2,2.62213,1.29787,1.03543,1.3145,78.9,-0.2304,0.0678,0.2983,1241.0463,0.180277,-424.162653,-424.153216,-424.152272,-424.196764,36.019,-1947.044337835,-1959.7865355891,-1971.641435617,-1805.567413713
gdb_131001,c1c(non1)OCC=O,7.5811,0.74064,0.67758,2.3575,61.06,-0.2792,-0.0504,0.2288,1502.9652,0.087214,-489.829834,-489.821882,-489.820938,-489.864122,26.81,-1305.3410842551,-1311.904828395,-1319.015760383,-1216.586838804
gdb_34119,N#CC12CC3C(C1)OC23,3.48352,1.48361,1.37675,4.4721,72.88,-0.2626,0.0205,0.2831,955.8721,0.12682,-400.722081,-400.715623,-400.714679,-400.752867,26.349,-1659.338363934,-1669.5071472791,-1678.397067282,-1549.15029357
gdb_102743,OCC(CN1CC1)C#C,2.83535,0.94821,0.75091,2.2841,82.04,-0.2415,0.0448,0.2863,1515.0497,0.169088,-403.071897,-403.062017,-403.061072,-403.107187,36.185,-1878.16581245,-1889.7414709731,-1901.002747487,-1744.062119078
gdb_24214,C1C2CC1C1=COC=C21,4.0819,1.55267,1.35563,1.5604,78.17,-0.2157,0.0336,0.2492,954.9192,0.140334,-384.679117,-384.673138,-384.672194,-384.709236,25.632,-1780.9822386021,-1792.3407790111,-1801.823695019,-1663.998245768
gdb_10727,CCC1(CC1)C(C)C,2.6386,1.4621,1.32694,0.1594,84.62,-0.261,0.0855,0.3465,1144.8625,0.222002,-314.269834,-314.259812,-314.258868,-314.305713,37.561,-2190.81589661,-2205.8572873401,-2219.491802892,-2033.3456506051
gdb_122030,OCCCC(O)CCO,5.64442,0.47426,0.45204,1.361,79.56,-0.2589,0.0692,0.328,2390.2621,0.202867,-462.550125,-462.538341,-462.537396,-462.588356,40.914,-2053.1680324061,-2066.2139445161,-2079.2542090451,-1900.64945992
gdb_26946,CC1=C(N=CN1)C1CO1,3.07406,1.39179,1.0275,3.4392,75.58,-0.212,0.0265,0.2384,1141.9229,0.137231,-418.02868,-418.020555,-418.019611,-418.061855,30.045,-1702.785204567,-1712.795855644,-1722.278771652,-1587.102665399
gdb_35360,N#CC1NC2=NCCC12,3.0511,1.43878,1.22955,3.0157,73.9,-0.2495,-0.004,0.2455,1032.0609,0.127119,-396.91737,-396.910109,-396.909165,-396.949297,27.829,-1621.008859196,-1630.673125305,-1639.563045308,-1511.176586435
gdb_126524,CCCc1cc(n[nH]1)N,5.28943,0.74288,0.69308,2.26,83.37,-0.1957,0.0362,0.2319,1682.8805,0.172513,-399.362288,-399.352734,-399.35179,-399.397576,35.017,-1899.51366863,-1911.2932675781,-1922.555171601,-1765.0485300741
gdb_80828,CC1C2CC(=O)C1(C)O2,1.99166,1.77366,1.6206,2.8152,74.59,-0.2275,-0.0162,0.2112,1007.529,0.158151,-423.034234,-423.025695,-423.024751,-423.067052,32.721,-1866.8028794781,-1878.331474826,-1889.000382844,-1737.885547991
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_62360,CC1(C#C)C2NC1C2=O,2.38045,1.81631,1.18182,1.8827,76.03,-0.2523,-0.0042,0.2482,1032.5392,0.122646,-400.65546,-400.647308,-400.646364,-400.687839,31.448,-1617.533086845,-1626.6388699441,-1635.528789947,-1508.3446383181
gdb_53752,CC(=O)C#CCN1CC1,3.82701,0.74563,0.66144,2.3125,83.37,-0.2451,-0.0512,0.1939,1700.7608,0.145029,-401.902018,-401.892122,-401.891178,-401.939089,34.007,-1771.9078309531,-1781.696343844,-1791.772255857,-1652.2926928821
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_82509,CC1C2C3CC3(C)CN12,2.68908,1.55855,1.34967,1.6679,84.91,-0.2176,0.0851,0.3027,1083.8738,0.195525,-367.189502,-367.18115,-367.180206,-367.22174,33.771,-2088.2972412441,-2102.6094665161,-2115.057362549,-1939.1634523041
gdb_14325,O=C1CC2CCC2C1,3.82612,1.7757,1.53575,2.8858,70.39,-0.2355,-0.0135,0.222,884.2096,0.155311,-347.830013,-347.823028,-347.822084,-347.861999,27.008,-1779.1762677,-1790.79145929,-1800.867998812,-1659.119990802
gdb_128492,Cc1c(c(no1)O)OC,2.13057,1.75256,1.00451,2.0157,68.79,-0.2308,0.0027,0.2335,1149.3617,0.122655,-475.009111,-475.000069,-474.999125,-475.043288,31.941,-1566.1005666781,-1574.646611749,-1583.536531752,-1457.528331989
gdb_1713,CC1(CCO1)C=O,3.76522,2.49675,2.02387,2.0204,57.24,-0.2418,-0.029,0.2128,700.5223,0.123226,-345.647032,-345.639692,-345.638747,-345.678765,25.802,-1431.8688614701,-1440.5943741151,-1448.891925622,-1333.8958813
gdb_110068,CCC1C(C=O)C1(C)C,1.6058,1.38928,0.94429,3.5036,88.44,-0.2392,-0.0157,0.2235,1410.9989,0.2029,-388.302926,-388.292169,-388.291225,-388.338632,39.362,-2171.4001406411,-2185.0917595121,-2198.13265155,-2017.8091552741
gdb_123478,c1cn[nH]c1CN2CC2,5.01932,0.941,0.87767,3.4657,78.51,-0.2306,0.0277,0.2582,1342.2098,0.150459,-398.116057,-398.108205,-398.107261,-398.14942,29.316,-1745.344119965,-1756.4146337431,-1766.490545756,-1623.0419883561
gdb_62363,CC1(C#N)C2NC1C2=O,2.42281,1.80248,1.18665,4.4529,70.78,-0.2696,-0.0233,0.2464,1010.4217,0.112245,-416.760366,-416.752539,-416.751595,-416.792596,29.462,-1534.758374655,-1543.178917926,-1551.475841924,-1431.853801254
gdb_47220,O=C1OCC=CC1C#C,2.16291,1.73854,1.23954,4.2473,72.29,-0.2589,-0.0118,0.2471,1032.2769,0.111929,-420.622181,-420.614036,-420.613092,-420.655947,29.727,-1608.9211533291,-1617.142776247,-1625.439700245,-1507.340623918
gdb_20922,CCn1c(cnn1)O,3.34022,1.98428,1.3688,4.5833,62.93,-0.2321,0.0154,0.2475,891.8227,0.119514,-395.979275,-395.971585,-395.970641,-396.012103,27.407,-1427.027002026,-1435.532259012,-1443.829810519,-1326.631209607
gdb_16926,N=C1OC2CCC1O2,3.7883,2.21729,2.00395,2.6548,60.51,-0.2638,0.0222,0.286,728.648,0.122278,-399.822038,-399.816225,-399.815281,-399.851878,23.298,-1489.2344792321,-1498.91819812,-1507.215749627,-1387.323880087
gdb_126811,CCn1c(ccn1)CO,1.86849,1.73798,1.02443,1.359,78.63,-0.2384,0.0106,0.249,1204.6091,0.16067,-419.228886,-419.219884,-419.21894,-419.263221,32.798,-1828.073651507,-1839.311082679,-1849.979990697,-1699.748061007
gdb_12769,OC12CC1OC2C=O,3.48862,1.82172,1.59517,3.2973,58.44,-0.2439,-0.0333,0.2106,823.9071,0.1048,-419.622606,-419.615285,-419.614341,-419.654274,26.892,-1376.3600428391,-1384.208925411,-1391.9134809131,-1282.334094279
gdb_113757,CCC1CC1C(C)C=O,2.78505,0.84534,0.77005,2.8272,87.37,-0.2406,-0.0163,0.2244,1623.1973,0.203167,-388.295915,-388.285154,-388.28421,-388.332809,38.456,-2167.000675042,-2180.6897838771,-2193.730675915,-2014.1551703671
gdb_82010,NC1(C#N)C2NC2C1O,2.59406,1.4471,1.34005,4.8726,68.75,-0.2449,0.0189,0.2637,1014.7184,0.125135,-434.019774,-434.011539,-434.010594,-434.052331,31.476,-1548.592438069,-1557.644882903,-1566.534175397,-1438.899472306
gdb_40198,C1CC11OCC2OCC12,3.1967,1.54022,1.27176,2.1147,74.73,-0.2403,0.0787,0.319,1034.0123,0.160629,-422.995192,-422.987822,-422.986878,-423.026998,29.376,-1842.3036731,-1854.565826469,-1865.234734487,-1712.751302505
gdb_127962,CN=C1OC(=O)NN=C1,2.99248,1.42529,0.97122,1.4175,71.37,-0.2578,-0.0677,0.1901,1136.6197,0.101307,-470.035032,-470.026941,-470.025997,-470.068981,28.298,-1421.8337375421,-1429.1988106751,-1436.9027386681,-1326.129202407
gdb_112567,CC1(C)OC(CO)C=C1,2.80435,1.26463,1.14539,1.8512,80.34,-0.2381,0.0141,0.2523,1199.6424,0.180827,-424.238115,-424.228586,-424.227642,-424.272351,36.208,-1994.3974219931,-2007.081888919,-2018.936788947,-1852.998936496
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_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_5860,CC(C)(C)C#CC#N,4.49244,0.90728,0.90727,5.3939,83.03,-0.2811,-0.0337,0.2474,1341.6161,0.140145,-326.730817,-326.721598,-326.720654,-326.764462,33.197,-1705.001566355,-1714.326350095,-1723.809893612,-1592.619724527
gdb_130761,c1c(=O)onc(n1)C#N,5.89436,1.09392,0.92268,2.5835,63.55,-0.2993,-0.1427,0.1566,1111.3952,0.053868,-467.590926,-467.584059,-467.583114,-467.62279,24.355,-1143.838465416,-1148.417398589,-1153.748715053,-1073.5674975601
gdb_64548,OC1(C=O)C2CC(=O)C12,3.99119,1.09994,1.08074,3.3445,68.97,-0.2528,-0.0566,0.1962,1124.223,0.110562,-457.758017,-457.750103,-457.749159,-457.790651,29.748,-1557.4836130901,-1565.8495630781,-1574.1464870761,-1454.9367198191
gdb_11841,C1CC12CC(C2)C#N,6.60732,1.12446,1.09546,4.2439,73.84,-0.2848,0.0306,0.3154,1099.5174,0.142931,-326.719074,-326.711612,-326.710668,-326.751114,28.221,-1697.632728168,-1708.060045221,-1717.543588738,-1584.243734395
gdb_82324,OC1C2CC2OC11CC1,2.53966,1.78663,1.31642,1.3802,73.99,-0.2248,0.0723,0.2971,1013.4789,0.159626,-422.99241,-422.984596,-422.983652,-423.024428,31.671,-1840.5579430621,-1852.541482435,-1863.210390453,-1711.138604375
gdb_51429,O=CNC1C2CC1CC2,3.6171,1.05344,0.9907,3.7295,80.84,-0.2408,0.0333,0.2741,1272.6505,0.17384,-403.164287,-403.156361,-403.155417,-403.197916,30.74,-1936.14136896,-1948.9431800691,-1960.205084092,-1800.995383139
gdb_3122,O=CC12CC1CC2,5.18969,2.25,1.85181,3.1528,63.08,-0.2438,-0.0175,0.2263,707.5096,0.125386,-308.504896,-308.498548,-308.497604,-308.535055,23.798,-1479.353095009,-1488.701724091,-1496.999903107,-1380.648439345
gdb_27083,c1nc(c(o1)N)OC=O,3.51781,1.13695,0.87547,4.1278,63.38,-0.2153,-0.0063,0.2089,1212.2224,0.089165,-489.921383,-489.913324,-489.91238,-489.954998,28.052,-1362.788905696,-1369.285506373,-1376.396438361,-1273.612346688
gdb_65351,CC1(NC1C1CC1)C#C,3.14738,0.95778,0.91779,1.0336,87.63,-0.2322,0.0395,0.2717,1396.6159,0.169076,-365.942615,-365.933026,-365.932081,-365.977257,36.085,-1933.716046675,-1945.474937826,-1956.73621434,-1799.461751143
gdb_24458,c1c[nH]c2c1OCOC2,3.61242,1.59587,1.14194,3.0108,70.86,-0.1913,0.039,0.2302,1012.5492,0.127846,-437.909903,-437.903018,-437.902074,-437.941102,27.208,-1640.5225065691,-1650.4227160621,-1659.312636065,-1530.3375737501
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_40762,C1CC1C1CCC11CO1,2.69085,1.28518,0.97548,1.805,82.79,-0.249,0.0724,0.3214,1270.8059,0.182369,-387.045115,-387.036516,-387.035572,-387.078892,33.078,-2009.9640377561,-2023.2327155611,-2035.087615589,-1868.5335493001
gdb_57479,CC(C)(C)C1OCC=C1,2.82949,1.26643,1.11815,1.3822,87.17,-0.2294,0.0159,0.2453,1235.8628,0.204148,-388.304876,-388.295054,-388.29411,-388.339186,37.526,-2172.623783191,-2186.9021229771,-2199.943015015,-2018.15679526
gdb_62695,CC1(C)C2C3N2CC=C13,3.12039,1.6551,1.40192,1.2239,84.97,-0.2081,-0.041,0.1671,1008.0996,0.170129,-365.892701,-365.884782,-365.883838,-365.924292,32.523,-1902.394562449,-1915.20139363,-1926.463297653,-1766.225736958
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_76754,CC1C(O)C2(C)CCC12,2.11194,1.66348,1.27325,1.4426,84.45,-0.2472,0.0585,0.3057,1143.5097,0.205154,-388.271188,-388.261682,-388.260738,-388.304954,37.023,-2151.484259999,-2165.960892629,-2179.001784667,-1996.675907172
gdb_29917,Cn1cnc(c1O)C#C,3.48178,1.32068,0.9633,3.803,78.57,-0.1982,0.0194,0.2176,1162.4764,0.112068,-416.812754,-416.803992,-416.803048,-416.846482,31.658,-1567.632316147,-1575.466138503,-1583.763062501,-1465.667751228
gdb_97543,CC(C)(C=O)C#CCO,3.00337,0.72505,0.69011,2.5876,82.68,-0.2435,-0.0263,0.2172,1717.4727,0.154556,-423.001816,-422.990618,-422.989673,-423.039777,38.219,-1846.4602927161,-1856.320341633,-1866.988622142,-1720.770240016
gdb_56523,CC(O)(C#C)C(N)C#N,1.93958,1.63659,1.11919,3.863,74.34,-0.2593,0.0124,0.2717,1132.382,0.132997,-417.973835,-417.963739,-417.962794,-418.008326,37.255,-1668.3694734621,-1677.1433043001,-1686.625592799,-1553.5127361381
gdb_118422,CCC(C[NH2+]C)C([O-])=O,2.46872,1.01068,0.77005,5.8966,79.82,-0.2479,0.0264,0.2744,1549.9442,0.193722,-441.524553,-441.514205,-441.513261,-441.560316,37.262,-2025.1930536771,-2038.2515159671,-2050.699412,-1877.759186618
gdb_86864,CC1CC(OC1=N)C=O,2.84019,1.23732,0.9819,1.5431,73.26,-0.2584,-0.0441,0.2143,1222.5329,0.146965,-439.121066,-439.112312,-439.111368,-439.155208,31.853,-1772.6865696221,-1783.191070282,-1793.2669822951,-1650.9774340181
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_74894,NC1=NC2CC2NC1=O,2.9404,1.67164,1.15946,1.8729,72.36,-0.2199,-0.028,0.1919,1023.4789,0.127034,-434.103369,-434.095822,-434.094878,-434.135145,29.934,-1601.049052924,-1610.53322395,-1619.423143953,-1490.866002632
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_106004,CCC12C3C4C3C1OC24,3.3251,1.61109,1.39613,1.7805,76.92,-0.2402,0.0847,0.3249,995.1246,0.159818,-385.811765,-385.804455,-385.80351,-385.843624,29.414,-1863.87743252,-1876.1778639381,-1886.846144447,-1734.6143435741
gdb_91741,CC1OC2CC1OC2C,2.92191,1.47489,1.37823,1.1799,77.5,-0.2383,0.0912,0.3296,1070.9621,0.18377,-424.241748,-424.233675,-424.232731,-424.273893,32.375,-1996.67716219,-2010.2752822201,-2022.130182248,-1853.966555374
gdb_104789,CCC1(CO)CC2OC12,2.20481,1.47734,1.07497,0.9551,77.27,-0.252,0.055,0.307,1197.8491,0.181032,-424.181531,-424.172104,-424.17116,-424.215757,35.496,-1958.8904527371,-1971.638925581,-1983.493825609,-1817.48569215
gdb_43006,O=C1C2CC2CC2CC12,2.19386,1.97231,1.31408,3.5787,79.18,-0.2309,-0.0078,0.2231,1019.2822,0.16215,-385.89866,-385.891364,-385.89042,-385.930197,29.712,-1918.4048270751,-1930.7140436191,-1941.382951637,-1788.9396802311
gdb_118807,COCC1(C)OC1C#C,2.4095,1.09282,0.84039,2.3271,79.58,-0.2565,0.0197,0.2761,1417.7582,0.154884,-422.960742,-422.950484,-422.94954,-422.996281,36.576,-1820.68598805,-1831.135895427,-1841.804803445,-1693.476108552
gdb_14111,CC(=O)C12CCC1N2,3.86798,1.74492,1.36856,2.6607,69.34,-0.2389,-0.0171,0.2218,927.4506,0.141816,-363.846124,-363.838331,-363.837387,-363.878553,28.713,-1640.681893855,-1650.90087792,-1660.384421437,-1527.280977411
gdb_47966,O=CC#CC1(CN1)C#N,3.38126,0.8158,0.68949,2.519,77.78,-0.2849,-0.0857,0.1991,1525.3147,0.087657,-415.556393,-415.54762,-415.546675,-415.591179,29.705,-1407.1061013121,-1413.1559155811,-1420.26622006,-1319.1764026871
gdb_101453,CC(CO)C1CCC=C1,3.41724,0.92629,0.76758,1.2884,87.75,-0.2355,0.027,0.2626,1530.6588,0.205849,-388.30116,-388.291338,-388.290394,-388.336145,36.758,-2170.291959747,-2184.570299533,-2197.611191571,-2016.248540391
gdb_53185,CC#CC1C2CCC12O,3.1691,0.96859,0.8851,1.2863,85.43,-0.2219,0.0551,0.277,1409.6718,0.157619,-385.836549,-385.827037,-385.826093,-385.872685,34.625,-1879.4296155761,-1890.3482721761,-1901.017180194,-1752.8503826231
gdb_73663,OC12COCC1NC2=O,2.50357,1.66718,1.42343,3.315,64.66,-0.2511,0.0115,0.2626,961.267,0.124958,-475.03888,-475.030971,-475.030027,-475.071405,29.59,-1584.7808820991,-1594.037894867,-1602.92781487,-1475.1720025421
gdb_68157,CC12CC(C1)C(=O)C=C2,3.54855,1.41381,1.20642,3.7353,81.39,-0.2348,-0.0488,0.1861,1071.4635,0.160708,-385.915487,-385.90791,-385.906966,-385.947047,30.812,-1928.963921018,-1941.0968075331,-1951.765715551,-1799.5132068811
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_56355,NC(=NCC=O)C1CO1,5.99068,0.64856,0.61092,3.6629,73.36,-0.2452,-0.0203,0.2249,1745.7806,0.133437,-455.129473,-455.119943,-455.118999,-455.165849,33.209,-1629.357866441,-1638.486239864,-1647.969155872,-1515.42795991
gdb_101893,CCC(C)CCNC=O,4.35146,0.57169,0.53333,3.7266,88.07,-0.2488,0.0347,0.2836,2127.1513,0.21604,-405.588312,-405.576945,-405.576001,-405.626607,39.938,-2201.535632857,-2215.7323964731,-2229.366284516,-2042.5756804861
gdb_56744,CC(C#N)C12CC(C1)O2,2.88976,1.3697,1.1155,4.7128,75.99,-0.2504,0.0325,0.2829,1126.1887,0.146965,-401.898162,-401.889772,-401.888828,-401.931532,31.555,-1769.4881562491,-1780.2216976941,-1790.297609707,-1647.550607369
gdb_77265,CC1C(OC=O)C1C#N,2.20794,1.31622,1.0331,5.9581,70.8,-0.2901,-0.0144,0.2757,1192.532,0.122354,-437.903886,-437.894703,-437.893758,-437.938642,31.749,-1636.7467849161,-1645.204978727,-1654.094271221,-1528.79390161
gdb_117945,CCCN(C)C(=O)CO,3.09453,0.83222,0.70019,4.436,80.61,-0.2447,0.0239,0.2686,1678.4509,0.192227,-441.516724,-441.505564,-441.50462,-441.55498,38.519,-2020.2802857161,-2032.829210698,-2045.277106731,-1874.410798594
gdb_5910,CC(O)(CC#C)C#C,4.09735,1.27413,1.20926,1.3511,72.54,-0.2589,0.0282,0.2872,1044.1436,0.125707,-346.533671,-346.524312,-346.523368,-346.567076,34.551,-1593.5616155361,-1601.909995272,-1610.800542784,-1487.766735681
gdb_133031,CN=C1OC=CN=C1F,2.56882,1.6578,1.01391,3.3991,71.03,-0.2312,-0.0629,0.1684,1090.0215,0.100108,-477.985836,-477.97797,-477.977026,-478.019134,28.029,-1443.00714622,-1450.514036387,-1458.21796438,-1347.289433396
gdb_46207,O=C1CCC11C2CCN12,3.00351,1.58602,1.24538,1.9055,77.52,-0.2402,-0.0312,0.2091,1039.1092,0.147846,-401.90906,-401.901322,-401.900377,-401.941536,29.799,-1776.3267493311,-1787.4694266441,-1797.544711148,-1653.828207405
gdb_16745,O=CC1CC2NC2C1,4.15627,1.52242,1.46127,4.3944,67.77,-0.2349,-0.0092,0.2257,913.3386,0.143707,-363.858991,-363.85185,-363.850906,-363.890902,26.846,-1648.7560521581,-1659.384172091,-1668.867715608,-1535.0300860521
gdb_59354,CC(C)C1CC(C)C1O,2.82089,1.04953,0.86271,1.3329,89.04,-0.2497,0.0575,0.3072,1483.396,0.227052,-389.491657,-389.480787,-389.479842,-389.527339,40.757,-2289.487921806,-2304.8857376481,-2319.111994187,-2122.5109144511
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_126453,CCC1=NOC(=N)N1C,3.27113,1.24991,0.91986,3.962,75.63,-0.2161,0.0135,0.2296,1265.1812,0.147189,-435.274074,-435.264767,-435.263823,-435.30893,32.889,-1707.825356855,-1717.982217529,-1728.058129542,-1586.204072511
gdb_28854,OC1=CC=NC(=N)C=N1,3.24061,1.44607,1.09106,2.2672,77.65,-0.2369,-0.0783,0.1586,1052.1223,0.102833,-432.886968,-432.879789,-432.878845,-432.91885,27.358,-1465.5980977291,-1473.5360865791,-1481.240014572,-1368.8525251631
gdb_22182,CC1(C(=NO)CN1C)C,2.47338,1.2344,1.01765,0.8938,83.68,-0.2128,0.0095,0.2223,1282.7216,0.179327,-420.344997,-420.33473,-420.333786,-420.379546,38.211,-1900.591729092,-1912.812466867,-1924.667366895,-1759.029463746
gdb_74347,CC1=CC(OC1=O)C#C,3.23306,1.20807,0.97356,4.2934,74.52,-0.2716,-0.0428,0.2288,1197.128,0.110996,-420.642788,-420.634352,-420.633408,-420.676168,30.69,-1621.8522312921,-1629.891249091,-1638.188173089,-1520.029483407
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_69226,CC12OC1C(=O)CC2=O,2.66885,1.60601,1.16862,1.6584,66.27,-0.2582,-0.0462,0.212,1031.7308,0.1106,-457.791291,-457.783298,-457.782354,-457.823966,29.639,-1578.3633475561,-1586.6797243331,-1594.9766483311,-1475.842182154
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_122368,CCOCC1C2CN1C2,3.23562,1.04672,0.92852,1.7603,83.7,-0.2321,0.0858,0.3179,1366.2489,0.194686,-404.251193,-404.242298,-404.241354,-404.285927,33.523,-1990.3330462001,-2004.303906576,-2016.751802609,-1842.509496052
gdb_114165,OCC1NC2(CC12)C#N,4.33766,0.96618,0.87103,2.6962,74.7,-0.2479,-0.0016,0.2463,1304.9168,0.136901,-417.965149,-417.956853,-417.955909,-417.998378,31.152,-1662.918930288,-1672.822277326,-1682.305193334,-1547.2702766061
gdb_81438,CN1C2CC1C1(C)OC21,2.68161,1.77229,1.493,1.6733,78.17,-0.2015,0.0833,0.2847,991.3617,0.170887,-403.082238,-403.074142,-403.073198,-403.114729,31.941,-1884.6548830191,-1897.3500175981,-1908.611921621,-1748.794791956
gdb_56264,C1CC1CCCC(=O)N,5.2862,0.54383,0.52585,3.3297,83.67,-0.2427,0.0359,0.2786,2126.8231,0.193213,-404.378106,-404.367528,-404.366584,-404.415668,37.574,-2069.972095917,-2082.886858646,-2095.334754679,-1923.923141221
gdb_27164,NC1=C(NC=N1)C1CN1,2.98775,1.39655,1.00462,1.6026,75.72,-0.1879,0.0277,0.2156,1149.9301,0.139252,-414.192796,-414.184691,-414.183746,-414.225704,30.669,-1644.894361772,-1654.91693552,-1664.399224019,-1528.684087535
gdb_24044,C#CCN=c1[nH]cco1,4.05922,1.03186,0.92877,3.7548,74.49,-0.1963,0.0248,0.2211,1250.7173,0.111703,-416.780688,-416.772149,-416.771205,-416.814918,30.893,-1547.510612553,-1555.484369416,-1563.781293414,-1445.861057152
gdb_51920,N=COCC#CC1CC1,3.92504,0.62644,0.57054,3.9681,85.57,-0.2492,0.0202,0.2694,1935.8131,0.146402,-401.897879,-401.888173,-401.887229,-401.935109,33.377,-1769.310571202,-1779.218310803,-1789.294222816,-1649.795207062
gdb_98176,CCC(=O)C(C)(O)C=O,2.13306,1.29607,1.0444,1.5298,72.83,-0.2556,-0.0584,0.1971,1253.7129,0.15444,-460.199348,-460.188867,-460.187923,-460.235022,37.25,-1833.7375477411,-1844.046893102,-1854.71580112,-1706.356358286
gdb_59851,CC(C)NC(=O)C(=N)N,3.1363,0.88335,0.81136,1.276,79.47,-0.2368,-0.016,0.2208,1523.8688,0.170183,-436.525542,-436.515027,-436.514082,-436.562325,37.905,-1865.281170153,-1876.457105443,-1887.718381957,-1731.49813388
gdb_35430,N#CC1CC2CC(C2)C1,3.66852,1.17949,1.07438,4.3405,82.27,-0.2943,0.0391,0.3333,1174.9973,0.174928,-366.032517,-366.025061,-366.024116,-366.064409,30.089,-1990.130360793,-2003.227728641,-2014.489005155,-1854.150415511
gdb_67393,CC12C3OC1CC(=O)C23,2.77648,1.59167,1.41416,3.7064,72.01,-0.2349,-0.0121,0.2228,985.6478,0.136009,-421.818281,-421.810916,-421.809972,-421.849962,29.042,-1731.6330483151,-1742.1212337411,-1751.604149749,-1615.373200867
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_83533,CC1(O)C2CCC1C2O,2.16973,1.92888,1.32749,2.8159,77.38,-0.2327,0.0615,0.2943,1044.1921,0.183696,-424.214239,-424.206081,-424.205136,-424.246007,34.123,-1979.4150171091,-1992.9597988741,-2004.814071393,-1836.4678394
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_16979,C1OC2C3NC12C=C3,4.10917,2.3593,2.20287,1.5719,65.27,-0.2236,-0.0097,0.2139,684.5857,0.120032,-362.49713,-362.491491,-362.490546,-362.526378,23.918,-1422.0276378231,-1431.821170786,-1440.118094784,-1320.001577022
gdb_78284,CC12CC1(O)C1C(O)C21,2.26905,1.71362,1.58669,2.5767,74.68,-0.2362,0.0632,0.2994,984.5705,0.158274,-422.975621,-422.96703,-422.966086,-423.008084,33.93,-1830.0226944611,-1841.5186593411,-1852.1875673591,-1700.882597279
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_28539,c1c(c(nc(n1)N)O)O,3.2548,1.4378,0.99788,2.4867,68.97,-0.2024,-0.0172,0.1852,1092.8485,0.103075,-470.080497,-470.072867,-470.071923,-470.112213,29.764,-1450.363434227,-1458.017789009,-1465.721717002,-1353.257671495
gdb_127645,Cn1c(ccn1)CC#C,3.10434,1.25601,1.01347,2.2001,80.25,-0.2362,0.0187,0.2549,1184.2393,0.136063,-380.858667,-380.84988,-380.848935,-380.892822,31.76,-1732.776369713,-1742.372237341,-1751.85452584,-1617.964813037
gdb_98554,COC(=O)C12CN1CC2,3.67822,1.1759,0.99149,1.4087,73.71,-0.2437,-0.0042,0.2395,1227.1574,0.147403,-439.069661,-439.060988,-439.060044,-439.103592,31.374,-1740.4294694771,-1750.984798366,-1761.060710379,-1618.587929474
gdb_67241,CC12C3CC1C1(CC1)C23,2.98857,1.5197,1.2769,0.5649,87.25,-0.2289,0.0999,0.3287,1093.5019,0.183155,-349.893409,-349.885516,-349.884572,-349.925302,32.297,-2051.4430101651,-2065.1553368331,-2077.010236861,-1909.086318425
gdb_41659,C1CC2C3C4OC2C1C34,3.30747,1.88163,1.84347,1.5118,75.13,-0.2283,0.0912,0.3195,853.8473,0.164737,-385.901673,-385.895908,-385.894963,-385.931468,25.632,-1920.2955116921,-1933.5654445151,-1944.233725024,-1789.7372441701
gdb_68525,CC12OC(C=C1)C(=N)O2,2.97054,1.79826,1.46734,2.7829,69.61,-0.2611,-0.0236,0.2375,924.9019,0.124905,-437.8937,-437.886632,-437.885687,-437.924822,28.548,-1630.3549782421,-1640.1403535881,-1649.029646082,-1520.1217272301
gdb_82232,OC1C2OC2C2CC1C2,2.47021,2.00517,1.49627,2.2253,72.87,-0.2571,0.0775,0.3346,937.3717,0.162095,-423.000666,-422.993704,-422.99276,-423.031625,29.205,-1845.7386573661,-1858.256834407,-1868.925742425,-1715.654786648
gdb_78876,OC1C2C3N2C1C31CC1,2.79746,1.78505,1.35514,1.9334,74.6,-0.2416,0.0628,0.3044,975.8187,0.148813,-401.866624,-401.859399,-401.858455,-401.897954,29.505,-1749.697777407,-1761.1623668371,-1771.23827885,-1626.4801101671
gdb_42262,O=C(C#N)N1CC1C#C,3.07428,1.18572,1.01522,4.5005,71.66,-0.2797,-0.071,0.2087,1146.3069,0.087177,-415.564508,-415.555969,-415.555024,-415.598385,29.912,-1412.198336847,-1418.394988222,-1425.505292701,-1323.6982325411
gdb_43999,N=C1OC23CC2(CC3)O1,3.63473,1.52823,1.46163,3.8266,68.82,-0.2402,0.0464,0.2867,939.8374,0.125244,-437.846302,-437.839516,-437.838572,-437.877361,27.518,-1600.61230666,-1610.5746395441,-1619.464559547,-1490.3395225811
gdb_106744,CCC12CC1(C)NC2=O,2.1718,1.54721,1.08397,3.6858,80.26,-0.2375,0.0141,0.2515,1200.0485,0.169973,-403.159793,-403.150507,-403.149563,-403.19377,34.866,-1933.321343514,-1945.2697423831,-1956.531646406,-1798.3937308251
gdb_112884,CCN1CC(C)NC1=O,2.6061,1.23557,0.9382,3.8298,80.16,-0.228,0.0655,0.2935,1331.3984,0.183739,-420.470802,-420.461292,-420.460348,-420.505643,34.891,-1979.535498837,-1992.2312609251,-2004.086160953,-1838.1564661191
gdb_128059,CNC(=N)c1cn[nH]n1,4.50797,1.04588,0.85359,2.8408,73.66,-0.2202,-0.0269,0.1933,1298.8665,0.126801,-430.25888,-430.250196,-430.249252,-430.293572,30.193,-1537.758495184,-1546.528560968,-1555.418480971,-1429.04507097
gdb_99283,CC(C)CNC(=O)OC,3.77963,0.73422,0.68217,2.1297,80.3,-0.2464,0.0617,0.3081,1766.2186,0.192081,-441.539069,-441.527776,-441.526832,-441.577081,39.068,-2034.301974321,-2046.7674406061,-2059.215336639,-1888.2793750031
gdb_36987,C1CC(C1)OCC2CC2,5.09756,0.67397,0.65996,0.8371,87.35,-0.2424,0.0875,0.3299,1819.6808,0.205691,-388.258928,-388.2495,-388.248556,-388.294556,34.993,-2143.7909996591,-2158.3165779911,-2171.357470029,-1990.15106859
gdb_130566,c1c(nno1)C(=O)C#N,3.74044,1.23651,0.9293,3.7665,61.7,-0.3169,-0.1194,0.1976,1100.1038,0.052865,-467.59057,-467.583185,-467.582241,-467.623251,25.081,-1143.6150722121,-1147.8689557231,-1153.200899696,-1073.856779209
gdb_21505,c1c(non1)C(=O)N,5.32554,1.61254,1.23776,2.3574,53.03,-0.2801,-0.0717,0.2084,867.6568,0.072788,-430.710071,-430.703379,-430.702435,-430.74142,23.615,-1122.108456255,-1127.685128738,-1133.610696225,-1047.270477897
gdb_74216,CC1=CC(=O)CNCC1,2.11634,1.52492,0.92712,3.9832,84.52,-0.2113,-0.0471,0.1642,1276.3768,0.172087,-403.172551,-403.163696,-403.162752,-403.206588,33.355,-1941.3271033361,-1953.545958584,-1964.807862607,-1806.437141187
gdb_36163,C#CCC12CC3C1CN23,3.70076,1.24686,1.13902,1.9695,81.73,-0.231,0.0525,0.2835,1121.5118,0.146973,-364.678062,-364.670298,-364.669354,-364.710543,30.601,-1768.0492781121,-1779.1762677001,-1789.252179713,-1645.809897403
gdb_9345,CCCNC(=O)CC,5.56659,0.79667,0.77341,3.3604,77.04,-0.2401,0.0376,0.2777,1592.9774,0.187334,-366.312176,-366.301848,-366.300904,-366.349604,35.457,-1932.448478495,-1944.6309382211,-1956.486465758,-1795.442555998
gdb_75375,CC1=NCC2CCC2O1,2.88001,1.52165,1.18632,1.8621,79.96,-0.2379,0.0371,0.275,1111.9559,0.172476,-403.164129,-403.155946,-403.155001,-403.19719,31.321,-1936.042222538,-1948.682763834,-1959.944040348,-1800.539811605
gdb_111629,COC1C2CC=C(C)C12,2.1357,1.62321,1.2235,1.0984,84.59,-0.2117,0.0319,0.2436,1150.2088,0.182216,-387.081943,-387.07295,-387.072006,-387.115567,33.96,-2033.0739392081,-2046.0953784671,-2057.950278495,-1891.547441875
gdb_42171,C#CC(=O)C1(CC1)C#C,2.15909,1.6827,1.02024,2.1746,79.67,-0.2541,-0.0631,0.191,1130.8631,0.108976,-383.421125,-383.412119,-383.411174,-383.455148,33.259,-1619.4325565881,-1627.1145217661,-1635.410818255,-1518.2693206621
gdb_106795,OCC12CC1(O)CC=C2,2.71518,1.55925,1.21247,2.3944,75.97,-0.2227,0.0156,0.2383,1068.2679,0.159348,-423.013651,-423.005366,-423.004422,-423.045973,33.174,-1853.886861731,-1865.574844365,-1876.243752383,-1724.6582857801
gdb_90815,CC1CC2C3C4C1C2N34,3.27535,1.72392,1.51257,2.0089,79.34,-0.2376,0.0767,0.3143,954.7885,0.17436,-365.968709,-365.961913,-365.960969,-365.999714,28.449,-1950.0902665211,-1963.6017903091,-1974.863694332,-1813.5537207561
gdb_7802,CC1OCCC(=N)O1,3.33248,1.93129,1.29871,2.1796,66.37,-0.2612,0.0167,0.2779,939.6299,0.143155,-401.022865,-401.015376,-401.014432,-401.054699,28.167,-1614.9126092611,-1625.321728553,-1634.80527207,-1500.8823012901
gdb_45039,O=C1CN2CC2C(=O)N1,2.46024,1.79584,1.1586,1.9407,67.06,-0.2538,-0.0365,0.2174,1009.2959,0.114788,-453.990322,-453.983181,-453.982237,-454.022151,27.316,-1542.3819814961,-1551.2323684321,-1559.52929243,-1438.9697533141
gdb_61443,CC(=O)CC(O)C1CN1,4.22198,0.8333,0.75095,3.2774,76.15,-0.2373,-0.0316,0.2057,1543.9054,0.169479,-440.280322,-440.270604,-440.26966,-440.315722,35.24,-1872.2785230121,-1883.9552104841,-1895.217114507,-1737.987831958
gdb_56353,NC(=NCC1CN1)C#N,5.01055,0.84524,0.74851,4.9511,77.77,-0.2563,-0.0357,0.2205,1457.6572,0.136756,-414.163542,-414.154548,-414.153604,-414.197735,32.696,-1626.537213486,-1636.001931733,-1645.484847741,-1511.133288314
gdb_42959,O=C1C2NC2C2OCC12,2.69463,1.8974,1.3669,2.5414,67.48,-0.2378,-0.0326,0.2053,929.1341,0.126406,-437.853776,-437.847026,-437.846082,-437.885029,26.57,-1605.302308926,-1615.287232134,-1624.177152137,-1495.151261593
gdb_105292,OCC1(CN1C=O)C#N,2.30417,1.27702,1.06213,3.9657,67.89,-0.2808,-0.0311,0.2498,1163.5013,0.110912,-453.934983,-453.925938,-453.924994,-453.969478,31.42,-1507.656260945,-1515.311870745,-1523.6087947431,-1405.916971757
gdb_18022,OCC1CC2OCC12,4.29203,1.43688,1.29658,1.8312,67.1,-0.2395,0.0725,0.312,982.5719,0.154231,-384.89204,-384.884379,-384.883435,-384.924639,28.409,-1681.4229156801,-1692.6132836771,-1702.689823199,-1561.495278127
gdb_127991,CN=c1cc(cno1)N,3.88785,1.16105,0.89964,4.824,81.85,-0.2082,-0.0549,0.1534,1255.173,0.123944,-434.046765,-434.0382,-434.037256,-434.080105,31.605,-1565.529533488,-1574.374900352,-1583.264820355,-1456.327907272
gdb_64156,CC1(C=C(CO1)C=O)C,3.69469,0.98766,0.94279,3.3249,81.69,-0.2463,-0.0637,0.1826,1324.8822,0.156879,-423.053904,-423.044564,-423.04362,-423.088319,34.119,-1879.1459815081,-1890.171942147,-1900.840850165,-1751.230781894
gdb_122808,CCC(=N)OCCCO,3.76973,0.583,0.5244,2.5607,81.11,-0.2628,0.0338,0.2966,2123.6973,0.192145,-441.490726,-441.479505,-441.478561,-441.529,38.494,-2003.966306734,-2016.476953667,-2028.9248497,-1858.108114774
gdb_21578,NC1=CC=NNC1=N,3.51435,2.3146,1.39599,1.487,70.76,-0.1916,-0.0242,0.1675,826.0691,0.11065,-374.925213,-374.918463,-374.917519,-374.95577,26.433,-1381.174291887,-1389.380854589,-1397.085410091,-1285.986824168
gdb_60247,CC(C)CC1CCC1C,2.88813,0.88013,0.74276,0.1661,96.19,-0.2747,0.0792,0.3538,1693.4257,0.25128,-353.560697,-353.549856,-353.548912,-353.596817,41.029,-2469.144376015,-2486.3381226151,-2501.750998673,-2289.327279502
gdb_45587,O=C1CC2COCCN12,3.00638,1.51348,1.14193,2.5058,73.12,-0.2347,0.0268,0.2615,1067.6597,0.150523,-439.109726,-439.102411,-439.101467,-439.141612,28.583,-1765.5706175621,-1776.9781036731,-1787.054015686,-1642.4458216541
gdb_125632,Cc1cc([nH]n1)NC=O,3.86237,1.05122,0.83058,3.8363,75.63,-0.2191,-0.0074,0.2117,1327.4121,0.12524,-434.116594,-434.107914,-434.106969,-434.15062,30.948,-1609.347859449,-1618.121062778,-1627.010355272,-1500.576704407
gdb_112816,CCC1OC(C)C1CO,2.43938,1.09582,0.86305,2.0979,82.23,-0.2378,0.0683,0.3061,1449.8856,0.204079,-425.413062,-425.402489,-425.401545,-425.449223,38.286,-2103.8356191021,-2117.64207212,-2130.682964158,-1950.274126658
gdb_60218,CC(O)CC1CC2OC12,3.77516,0.91212,0.82516,0.9706,78.31,-0.2487,0.0706,0.3193,1454.3572,0.180945,-424.186149,-424.176829,-424.175884,-424.22082,35.075,-1961.7882892991,-1974.603905606,-1986.458178125,-1820.6627702171
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_20875,CCCc1nc[nH]n1,6.74168,1.07393,0.98655,2.3162,69.87,-0.2552,0.013,0.2682,1201.74,0.144436,-360.0815,-360.073731,-360.072787,-360.114498,27.767,-1627.5073424,-1637.740759172,-1647.224302689,-1514.1032884111
gdb_119815,CCOC1=NCC(=O)N1,5.79575,0.83023,0.73619,3.4867,71.58,-0.244,0.0033,0.2473,1509.6638,0.136214,-455.206455,-455.197739,-455.196795,-455.240653,31.278,-1677.6647642791,-1687.3039300281,-1696.7868460361,-1562.368143146
gdb_31796,Cc1cnc(cn1)CO,4.85231,1.00594,0.84191,1.3425,79.25,-0.2376,-0.0418,0.1958,1345.5989,0.136294,-418.057359,-418.048584,-418.047639,-418.091955,31.056,-1720.7815351781,-1730.3843054051,-1739.866593904,-1605.990686299
gdb_66069,OC1(COC1C#N)C=O,2.81565,1.2903,1.08673,3.9748,63.22,-0.2916,-0.0708,0.2208,1093.128,0.098913,-473.808676,-473.800327,-473.799382,-473.842186,29.664,-1440.6684201771,-1447.872223497,-1455.575523981,-1345.048598757
gdb_41845,C1OC2OC3CC1C2C3,2.88033,2.01386,1.75453,2.8439,72.44,-0.2492,0.0813,0.3305,867.8848,0.164392,-423.056108,-423.050013,-423.049068,-423.086384,26.184,-1880.5290113441,-1893.591238688,-1904.259519197,-1750.016551979
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_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_53319,CC#CC1CC2(CC2)O1,5.02523,0.74307,0.72573,1.7082,86.41,-0.2271,0.0309,0.258,1651.1506,0.15709,-385.831254,-385.821759,-385.820815,-385.867863,33.97,-1876.1069554211,-1887.0362796741,-1897.705187692,-1749.8245342251
gdb_34958,C#CC1C2CC3OC1C23,3.21151,1.54043,1.47471,1.9903,76.92,-0.2369,0.0413,0.2782,956.2988,0.136544,-384.602818,-384.595817,-384.594873,-384.634122,28.425,-1733.1039294111,-1743.8211556221,-1753.30407163,-1616.8635347421
gdb_72827,CC12COC1C(=O)CN2,2.67153,1.55676,1.31019,3.9262,71.45,-0.2291,-0.0336,0.1956,1034.4619,0.147823,-439.078241,-439.070161,-439.069217,-439.110877,30.852,-1745.8134966971,-1756.740938423,-1766.816850436,-1623.159332539
gdb_68326,CC12CC(C1)C2OC=N,3.33176,1.04996,0.93755,3.1555,83.2,-0.2553,0.0248,0.2801,1332.1235,0.170698,-403.102997,-403.094232,-403.093288,-403.137322,32.809,-1897.6813423501,-1909.9566734081,-1921.218577431,-1762.9721027931
gdb_120526,OCCC1CC(C1)C#C,5.77505,0.63082,0.61168,1.6186,86.29,-0.254,0.0499,0.3039,1831.2808,0.180928,-387.041062,-387.031073,-387.030128,-387.076607,36.668,-2007.4207437791,-2019.817184074,-2031.671456593,-1867.099691235
gdb_113009,COC1CC(C=O)C1O,2.37754,1.17894,1.07202,3.5149,72.96,-0.2397,-0.0168,0.2229,1243.5901,0.156489,-460.137079,-460.12733,-460.126386,-460.172305,34.566,-1794.6631898201,-1805.431871769,-1816.1007797871,-1667.000876333
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_89051,CC1CC1CCC1CO1,3.94717,0.66565,0.63125,1.6944,86.86,-0.2601,0.0904,0.3505,1866.4415,0.204763,-388.259318,-388.249353,-388.248409,-388.29537,36.476,-2144.0357281691,-2158.2243341681,-2171.265226206,-1990.6618609161
gdb_112235,OCC1OC(=N)C1C#C,2.08196,1.45403,0.95399,0.9718,72.13,-0.267,0.0105,0.2775,1210.2383,0.122704,-437.839462,-437.830599,-437.829655,-437.873527,32.37,-1596.3201451001,-1604.979141791,-1613.869061794,-1487.933653075
gdb_99563,COC(C#N)C(N)C#N,2.27877,1.24674,0.95275,2.3637,69.91,-0.2793,-0.01,0.2694,1241.6182,0.122961,-434.062954,-434.053055,-434.052111,-434.098286,33.91,-1575.688276689,-1583.696546547,-1592.58646655,-1467.736648401
gdb_62724,CC1(C)C2C=CCC12O,2.36203,1.66231,1.32937,1.1449,83.73,-0.2188,0.0192,0.238,1079.3028,0.181477,-387.091368,-387.082387,-387.081442,-387.123964,35.843,-2038.9882115331,-2052.0171809001,-2063.871453419,-1896.8166349481
gdb_52663,CC#CC(O)C(N)C#N,2.46713,0.9832,0.83259,2.1667,77.16,-0.2655,0.0188,0.2843,1449.0796,0.13406,-417.984633,-417.974077,-417.973133,-418.021792,36.181,-1675.145315644,-1683.6304923421,-1693.1134083501,-1561.962772332
gdb_12412,CC1CCCOC1C,2.70952,2.0133,1.43176,1.1561,77.65,-0.241,0.0805,0.3216,987.3607,0.20175,-350.227839,-350.21956,-350.218616,-350.259842,32.563,-2028.1304233061,-2042.4878292261,-2054.936352768,-1881.342890517
gdb_15352,COC1CC1CC#N,5.40519,1.00304,0.94614,4.67,69.59,-0.2628,0.0411,0.3039,1237.7961,0.141126,-363.851314,-363.842709,-363.841765,-363.88521,30.194,-1643.9386655651,-1653.648112322,-1663.131655839,-1531.458304824
gdb_87573,CC1NC11C2OC2C1C,2.53318,1.42946,1.22308,1.7843,78.89,-0.2391,0.0753,0.3144,1136.5385,0.169665,-403.085181,-403.076363,-403.075419,-403.118439,33.688,-1886.501642006,-1898.7437150871,-1910.00561911,-1751.122850346
gdb_6299,CC(CC(C)=O)C#C,4.1093,1.09018,0.96191,2.3407,74.46,-0.2464,-0.0163,0.2301,1245.3007,0.14971,-347.800058,-347.790337,-347.789393,-347.835053,34.302,-1760.379235605,-1770.2775625711,-1780.354102093,-1642.2111332881
gdb_83060,CN1C2CC=CC12C#N,2.71673,1.49402,1.25383,5.2678,78.83,-0.249,-0.0199,0.2292,1053.0576,0.136491,-380.861473,-380.853534,-380.85259,-380.893706,30.415,-1734.537159967,-1744.6651552271,-1754.148071235,-1618.519530993
gdb_64037,CC1(CN=CN1C=O)C,2.304,1.53604,1.15997,3.9382,78.27,-0.2432,-0.0202,0.223,1127.0272,0.1592,-419.256023,-419.247083,-419.246139,-419.289931,33.084,-1845.1023632401,-1856.37869997,-1867.0476079881,-1716.5088263971
gdb_24445,c1coc2c1NCCO2,3.50644,1.64782,1.16083,2.3614,70.38,-0.1817,0.0357,0.2174,1006.0576,0.127944,-437.898996,-437.892292,-437.891348,-437.930001,26.948,-1633.6782659061,-1643.692054528,-1652.581974531,-1523.371596341
gdb_66246,CC1(OCCO1)C2CC2,2.54132,1.48249,1.28357,0.816,77.73,-0.2468,0.0887,0.3356,1114.3498,0.182273,-424.221458,-424.212595,-424.21165,-424.255234,33.766,-1983.94500458,-1997.0473925001,-2008.901665019,-1842.257864943
gdb_77641,NC1C2(N)CCC12C#N,2.14565,1.41401,1.30789,5.2187,79.25,-0.2279,0.0224,0.2502,1105.2847,0.148808,-398.10623,-398.097301,-398.096357,-398.139377,34.017,-1739.177589022,-1749.5722756071,-1759.64818762,-1616.739915469
gdb_98095,CNC(=O)C(=O)C1CC1,4.21509,0.90972,0.79838,0.961,76.53,-0.2375,-0.0588,0.1787,1461.0768,0.147029,-439.12698,-439.117456,-439.116512,-439.162382,33.363,-1776.397657848,-1786.418976578,-1796.494888591,-1655.479183584
gdb_49106,C1CNC(=C1C=O)C=O,2.42334,1.33943,0.87447,2.9134,81.61,-0.2225,-0.092,0.1305,1248.5272,0.124411,-437.92233,-437.913933,-437.912989,-437.955781,30.004,-1648.320560912,-1657.2719767971,-1666.1618968,-1539.5487783611
gdb_64923,CC1(CC1(O)C=O)C=O,2.12241,1.55293,1.07435,3.0565,71.42,-0.2475,-0.0519,0.1956,1134.9248,0.131519,-458.968123,-458.958431,-458.957487,-459.002594,34.759,-1688.9843991301,-1698.011743604,-1707.4946596121,-1574.21927812
gdb_33290,N#CC#CC12CC(C1)N2,6.33164,0.71551,0.71455,5.3329,88.11,-0.2609,-0.0532,0.2077,1547.3656,0.114182,-379.584812,-379.577318,-379.576374,-379.617482,28.125,-1561.272512432,-1569.9026437091,-1578.199567707,-1458.900066663
gdb_77692,CC1(O)CC2(CO2)C1O,2.65906,1.35528,1.20146,2.0985,71.88,-0.2521,0.0605,0.3127,1119.0719,0.156155,-460.12304,-460.113689,-460.112745,-460.15656,35.704,-1785.8535909691,-1796.8720215001,-1807.540929518,-1657.1207471281
gdb_89925,CC1CC2(COC12)C#C,3.18152,1.28824,1.0775,1.2212,82.41,-0.2469,0.0311,0.278,1173.9565,0.158116,-385.826674,-385.818043,-385.817099,-385.859848,33.176,-1873.2329642011,-1884.7044562301,-1895.373364248,-1744.7950495901
gdb_89477,CC12COC(C1)C(O)C2,2.57097,1.60768,1.28632,2.1929,77.04,-0.2401,0.0735,0.3136,1071.6353,0.184035,-424.241756,-424.233593,-424.232649,-424.273865,33.034,-1996.6821822621,-2010.223826482,-2022.07872651,-1853.948985122
gdb_62612,CC1(C)C2C3C=CC2C13,3.76669,1.45285,1.21322,0.2302,86.65,-0.2159,0.0096,0.2254,1090.6953,0.183051,-349.900888,-349.893047,-349.892103,-349.932547,32.547,-2056.1361499761,-2069.8811071121,-2081.73600714,-1913.6326211301
gdb_99298,CNC(=O)COC1CC1,2.82621,0.97259,0.83717,3.0838,76.53,-0.2337,0.0369,0.2706,1454.7545,0.169629,-440.289411,-440.279359,-440.278415,-440.326058,35.318,-1877.981952313,-1889.449051779,-1900.710955802,-1744.473764982
gdb_90705,CC1CC2C1C=CC2O,3.21377,1.28675,1.04475,1.7029,83.36,-0.24,0.0117,0.2517,1208.6129,0.183566,-387.090889,-387.082405,-387.081461,-387.124142,33.294,-2038.6876347221,-2052.0284760621,-2063.88337609,-1896.9283315501
gdb_128803,COCc1nccnn1,3.76075,1.14841,0.99235,1.7616,73.17,-0.2406,-0.0763,0.1643,1198.4957,0.124864,-434.056205,-434.048013,-434.047069,-434.090571,28.59,-1571.453218448,-1580.532646169,-1589.422566172,-1462.895416466
gdb_127491,Cn1c(nc(n1)N)CO,3.20707,1.21649,0.93011,1.5036,72.18,-0.2077,0.007,0.2147,1237.2048,0.137722,-451.351509,-451.342512,-451.341568,-451.385312,32.589,-1607.812344926,-1617.274553137,-1626.757469145,-1491.907667572
gdb_130220,C1CN1c2c(n[nH]n2)N,3.06756,1.45873,1.04957,0.7079,72.2,-0.2001,0.0116,0.2117,1106.0495,0.126955,-430.215632,-430.207598,-430.206653,-430.248573,29.786,-1510.619985952,-1519.797932586,-1528.68722508,-1400.807793479
gdb_7837,CC(C)OC1CC1O,3.63815,1.33166,1.14837,2.1273,71.9,-0.2275,0.0734,0.3008,1125.9069,0.174484,-386.115721,-386.10648,-386.105535,-386.149796,34.285,-1821.4421363951,-1833.41814566,-1844.680049683,-1689.069740354
gdb_112172,CC1(O)C(CO)NC1=N,2.557,1.18616,0.99188,1.8475,73.92,-0.236,0.0319,0.2679,1258.0753,0.157459,-456.329722,-456.319734,-456.31879,-456.36439,36.695,-1754.6732962681,-1765.291376057,-1775.960284075,-1626.300642593
gdb_9040,OC(C=O)C#CC#C,5.95245,0.86517,0.79443,2.1371,73.46,-0.255,-0.0582,0.1968,1337.955,0.080352,-381.282296,-381.274027,-381.273083,-381.31557,28.86,-1299.830927726,-1305.308453787,-1311.827017279,-1220.439744064
gdb_21673,NC1=NOC(=N)C=C1,5.58581,1.63585,1.26734,4.3843,66.5,-0.2215,-0.0654,0.1561,889.1603,0.096821,-394.765435,-394.758706,-394.757762,-394.79626,25.707,-1293.18309738,-1300.514285027,-1307.625844524,-1204.901366206
gdb_13971,CC#CC12CC1CO2,5.70456,1.11452,1.03032,1.8227,76.78,-0.2199,0.0248,0.2447,1179.2062,0.129139,-346.535435,-346.527391,-346.526447,-346.569475,28.651,-1594.6685414121,-1603.8420954831,-1612.732642995,-1489.2721297721
gdb_88606,CN1CC1C1C(O)C1O,2.73998,1.2493,1.13076,1.5757,74.78,-0.2234,0.0546,0.278,1176.9791,0.169801,-440.21539,-440.205963,-440.205019,-440.249884,35.318,-1831.5331086241,-1843.3924012151,-1854.654305238,-1696.673894416
gdb_78005,CN1CC2(C#N)C(N)C12,3.02737,1.27692,1.05646,4.83,79.49,-0.2189,0.0177,0.2367,1168.8373,0.148298,-398.086577,-398.07784,-398.076895,-398.119632,32.834,-1726.845154645,-1737.360322958,-1747.435607462,-1604.3497502641
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_91712,CC1CC2CC1NC2=O,2.52861,1.60694,1.45565,3.88,77.5,-0.2317,0.0343,0.266,1022.0799,0.174516,-403.207759,-403.200233,-403.199289,-403.23944,30.758,-1963.4204402081,-1976.4732549171,-1987.73515894,-1827.0520668551
gdb_46944,O=C1CNC2CN3C2C13,2.78396,1.86761,1.38507,3.1719,71.26,-0.2204,-0.0308,0.1896,936.1274,0.139102,-417.967296,-417.960525,-417.959581,-417.998466,27.4,-1664.266192111,-1675.1264903741,-1684.609406382,-1547.3254973981
gdb_26377,CC(C)N=c1[nH]cco1,4.1786,0.93934,0.87107,3.1792,81.06,-0.1877,0.0304,0.2181,1404.9276,0.158383,-419.23146,-419.222056,-419.221111,-419.266663,34.303,-1829.688859673,-1840.674032227,-1851.342312736,-1701.907946985
gdb_76338,CC1C(O)C(C)C1(C)C,1.98756,1.39705,1.25048,1.4771,87.39,-0.2483,0.0575,0.3058,1241.8677,0.226801,-389.491082,-389.480309,-389.479365,-389.52556,41.723,-2289.1271041311,-2304.585788346,-2318.812672394,-2121.39457594
gdb_44533,N=C1CC2C(O1)C1CN21,3.51233,1.50148,1.41869,2.006,71.61,-0.2487,0.0207,0.2693,958.9265,0.138645,-417.975701,-417.968956,-417.968012,-418.006986,27.207,-1669.5404052561,-1680.417018753,-1689.899934761,-1552.671874078
gdb_37514,C1C2OC3C4OC(C24)C13,3.31045,2.16406,1.91245,1.5446,68.05,-0.2314,0.0776,0.309,780.839,0.140801,-421.802991,-421.797825,-421.796881,-421.832235,23.479,-1722.0384357051,-1733.906513422,-1743.38942943,-1604.249348824
gdb_71878,OC12CC3NC(=NC1)C23,3.04096,1.93578,1.47285,2.4061,72.06,-0.2364,-0.0245,0.2118,893.5256,0.13716,-417.926127,-417.919286,-417.918342,-417.956756,28.677,-1638.43227409,-1649.2486467231,-1658.731562731,-1521.152097008
gdb_11724,CN1CC2(CC12)C=O,4.88476,1.44757,1.25384,3.3943,71.32,-0.2222,-0.0215,0.2007,984.6133,0.141321,-363.825038,-363.817335,-363.816391,-363.856959,28.594,-1627.450239081,-1637.7256989561,-1647.209242473,-1513.730548065
gdb_74457,CC1=CC2(CC1O2)C#N,4.10021,1.19925,1.07753,5.1706,75.13,-0.2511,-0.0181,0.233,1130.7262,0.12399,-400.716174,-400.708457,-400.707513,-400.748299,29.592,-1655.6316682711,-1665.0104177851,-1673.900337788,-1546.283832458
gdb_92388,CC1NC2COC12C#C,2.27276,1.62466,1.28922,2.3328,78.87,-0.2297,0.0158,0.2455,1069.4871,0.146488,-401.866338,-401.857841,-401.856897,-401.899232,32.678,-1749.518309833,-1760.1847078151,-1770.260619828,-1627.282066669
gdb_19111,CN1C2C3C4C3C1C24,4.55694,2.25049,2.18126,0.8558,70.13,-0.2171,0.0886,0.3057,715.5297,0.14391,-326.634472,-326.62857,-326.627626,-326.664052,24.685,-1644.54421175,-1655.9504428431,-1665.43398636,-1529.611545837
gdb_616,CC1OC1CO,7.62733,2.2553,2.01567,2.0793,49.75,-0.2622,0.0801,0.3423,644.5398,0.118625,-307.54321,-307.53641,-307.535466,-307.573837,23.742,-1270.56767302,-1278.742860272,-1286.448670792,-1181.027786301
gdb_103150,CCC1(C)N(C)CC1=O,2.10712,1.46951,1.11248,2.4833,83.03,-0.22,-0.0192,0.2007,1233.9046,0.191359,-404.348858,-404.338602,-404.337658,-404.383569,37.983,-2051.618712685,-2064.735533312,-2077.183429345,-1903.7807298301
gdb_95096,CC1COC2CC12C#C,2.41573,1.55254,1.16377,1.0799,81.5,-0.2271,0.0477,0.2747,1117.5777,0.15864,-385.84918,-385.840633,-385.839688,-385.881951,33.42,-1887.355681755,-1898.8798845401,-1909.548165049,-1758.664881017
gdb_14017,CCC1CC11CCC1,4.92316,1.1294,1.05911,0.1125,83.1,-0.2523,0.0922,0.3444,1237.2998,0.200261,-313.052603,-313.043872,-313.042928,-313.086115,32.926,-2054.844108945,-2068.9185083061,-2081.367031848,-1909.2595109091
gdb_12475,N=C1CCCCCO1,3.30679,1.85043,1.30807,3.3335,72.65,-0.2501,0.0264,0.2766,963.9435,0.168217,-365.080431,-365.072859,-365.071915,-365.112436,28.893,-1787.369025204,-1799.503794246,-1810.173329773,-1660.331083172
gdb_48854,O=CC12CN1CCOC2,2.91696,1.40945,1.16148,2.5821,72.59,-0.2358,-0.0294,0.2064,1088.5981,0.14851,-439.062789,-439.054933,-439.053988,-439.095306,29.92,-1736.1172276291,-1747.185231371,-1757.260515875,-1613.3883899
gdb_49008,O=CC12CCN1C(=O)C2,3.38152,1.3353,1.12134,1.5631,70.08,-0.2537,-0.0459,0.2078,1069.4332,0.123585,-437.88157,-437.873741,-437.872797,-437.914314,29.032,-1622.7432940721,-1632.051135069,-1640.941055072,-1513.5278626581
gdb_102967,CCC(NCC=O)C=O,2.50052,0.78159,0.61564,1.2286,77.49,-0.2407,-0.0382,0.2025,1757.3999,0.166802,-440.287361,-440.276469,-440.275524,-440.325482,36.816,-1876.695558863,-1887.6355507691,-1898.896827283,-1744.1123197981
gdb_26869,CC1=C(N)OC(=N)N=C1,3.09712,1.46483,1.00103,5.7536,79.89,-0.2023,-0.0376,0.1647,1139.8356,0.124964,-434.111859,-434.103403,-434.102459,-434.144959,31.49,-1606.376604334,-1615.290369679,-1624.180289682,-1497.024375958
gdb_14726,CCC#CCCOC,10.63352,0.55125,0.53363,1.0912,82.22,-0.2423,0.0573,0.2995,2112.5371,0.174723,-348.974837,-348.964467,-348.963523,-349.011886,34.727,-1869.712011202,-1880.9801903151,-1892.242721847,-1739.4618505991
gdb_101038,COC(C)C1(CO)CN1,2.60669,1.01966,0.98888,3.7313,78.56,-0.245,0.0654,0.3104,1375.1788,0.192301,-441.443524,-441.433033,-441.432089,-441.479348,38.114,-1974.3466269161,-1987.3153554191,-1999.763251452,-1826.951037906
gdb_105301,COC1(CC1C=O)C=O,2.67436,1.09073,0.95734,3.6961,72.55,-0.2562,-0.0488,0.2074,1273.736,0.132095,-458.953032,-458.943541,-458.942597,-458.987798,33.238,-1679.5146608111,-1688.6681345941,-1698.151050602,-1564.9346549561
gdb_17793,C1CC(C1)C2CCC2,5.24622,1.16193,1.01348,0.0001,82.51,-0.2697,0.0892,0.3589,1226.6488,0.202138,-313.05164,-313.043657,-313.042712,-313.08442,30.681,-2054.2398177781,-2068.7835938711,-2081.231489904,-1908.1958831541
gdb_81387,OC1C2CCC(O)C1O2,2.14543,1.87695,1.58139,2.5001,69.16,-0.2334,0.0458,0.2792,960.3993,0.161492,-460.14613,-460.138394,-460.137449,-460.178023,31.132,-1800.3427737791,-1812.3746313451,-1823.0429118541,-1670.588972795
gdb_21836,c1cn[nH]c1OC=O,7.93159,1.20478,1.07432,1.2253,57.79,-0.2526,-0.0236,0.229,1002.7769,0.085072,-414.689341,-414.682662,-414.681718,-414.72097,23.416,-1257.7043660291,-1264.178376382,-1270.696939874,-1176.664716224
gdb_38810,C1C2CC3CC=CC3C12,2.8831,1.71696,1.40925,0.2667,85.01,-0.2347,0.0306,0.2653,1007.1129,0.186763,-349.968462,-349.961462,-349.960518,-349.999648,29.536,-2098.539443142,-2112.8121353471,-2124.667035375,-1955.739102539
gdb_38187,C1CC(O1)C1CC2NC12,4.20136,1.05692,0.9461,1.7997,78.99,-0.2223,0.0796,0.3019,1286.4647,0.172461,-403.077029,-403.069013,-403.068069,-403.110472,30.454,-1881.386188638,-1894.131523937,-1905.39342796,-1746.123486143
gdb_92542,CC1OC2COC2C1O,2.27137,1.85416,1.43803,1.4288,69.55,-0.2503,0.0516,0.3019,987.9527,0.160329,-460.145803,-460.13785,-460.136906,-460.178219,31.08,-1800.1375783361,-1812.0332664491,-1822.7021744671,-1670.7119645591
gdb_38407,C1C2OC3(CC4OC34)C12,4.17333,1.32877,1.30128,3.3337,71.57,-0.2371,0.0689,0.306,1014.4661,0.135568,-421.733955,-421.726998,-421.726054,-421.765288,28.05,-1678.7177243811,-1689.461933479,-1698.944849487,-1562.239503801
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_123940,C1COc2c([nH]nn2)N1,3.57874,1.66363,1.1762,6.1639,66.92,-0.2089,0.0046,0.2135,975.7614,0.11706,-450.108872,-450.102299,-450.101355,-450.139799,25.934,-1455.8980636071,-1465.104248146,-1473.401172144,-1351.559632141
gdb_96524,CN1CCCOCC1=O,2.42414,1.56282,1.03458,4.3364,76.36,-0.231,0.0214,0.2524,1178.548,0.172493,-440.312839,-440.304078,-440.303133,-440.346472,32.598,-1892.683233165,-1904.96044675,-1916.221723264,-1757.283733708
gdb_8919,CCC(O)C(O)C#N,3.65373,1.25329,0.99407,3.967,65.19,-0.2797,0.0095,0.2892,1163.0035,0.139777,-401.005303,-400.995805,-400.994861,-401.039565,33.422,-1603.8922962031,-1613.040749914,-1622.524293431,-1491.385580084
gdb_53487,CC#CCC(C)(N)C#N,3.93584,0.75276,0.73301,3.3473,85.35,-0.2522,0.0263,0.2784,1623.2379,0.156645,-382.061152,-382.050151,-382.049207,-382.098509,38.265,-1859.4949096641,-1869.4785778541,-1880.147485872,-1733.3216750341
gdb_8297,CCCN1CC(=O)C1,7.38044,0.89003,0.83324,2.6971,73.54,-0.2292,-0.0225,0.2067,1386.4521,0.163792,-365.05611,-365.047435,-365.046491,-365.089817,31.223,-1772.107378815,-1783.5500054301,-1794.219540957,-1646.137457101
gdb_129851,NC1=CC(OC=N)=NN1,7.18225,0.83537,0.75177,5.5468,72.57,-0.215,0.0135,0.2285,1430.9439,0.113969,-450.136309,-450.127749,-450.126805,-450.170125,30.625,-1473.11502804,-1481.074352196,-1489.371276194,-1370.589470075
gdb_100439,CCC(C)C#CC#CC,5.39079,0.48358,0.45474,0.1449,108.98,-0.2244,0.0029,0.2273,2478.9534,0.179554,-349.928579,-349.917121,-349.916177,-349.967559,39.322,-2073.5125016951,-2084.9877587781,-2096.842658806,-1935.6029662381
gdb_22110,CC(=NO)CC(=O)OC,4.34285,0.74505,0.7096,1.7044,72.93,-0.2439,0.0089,0.2528,1620.7691,0.143914,-476.219219,-476.208606,-476.207662,-476.2567,35.961,-1697.6026077361,-1706.939941656,-1717.0158536691,-1577.7327010111
gdb_89668,CC1NC2(CC12O)C#N,2.92283,1.29155,1.07776,4.3141,75.9,-0.2278,0.0085,0.2363,1149.1219,0.134965,-417.972674,-417.963773,-417.962829,-418.006117,33.041,-1667.640935513,-1677.1646396061,-1686.647555614,-1552.1265687571
gdb_78724,CN1C2C3C1CC23C#C,3.65376,1.25542,1.20041,0.603,84.95,-0.2053,0.0396,0.245,1105.9331,0.146965,-364.708086,-364.700175,-364.699231,-364.740133,31.603,-1786.889608328,-1797.9243540931,-1808.000266106,-1664.377888713
gdb_45038,O=C1CN2CC2C(=O)C1,2.3991,1.70301,1.14411,2.434,69.88,-0.2448,-0.0418,0.2029,1042.8387,0.124182,-437.897007,-437.889359,-437.888415,-437.930313,28.828,-1632.430150505,-1641.851570631,-1650.741490634,-1523.567379149
gdb_97375,CN=COC(C)CC#N,1.98411,1.10277,0.74509,4.0808,80.73,-0.2537,0.016,0.2697,1542.3364,0.156501,-419.222736,-419.212311,-419.211367,-419.25925,35.969,-1824.214471157,-1834.558957022,-1845.22786504,-1697.256222768
gdb_84578,CC1C=CC2N=COC12,2.75746,1.84351,1.30165,1.8075,75.81,-0.2468,0.0083,0.2551,990.875,0.150347,-401.979725,-401.97242,-401.971476,-402.01166,28.529,-1820.669672816,-1832.0840615261,-1842.159973539,-1697.8316485211
gdb_63220,CC1(C)N=CNC1C#C,2.34694,1.58875,1.23362,2.1653,81.74,-0.2278,0.0181,0.2459,1095.1869,0.158448,-382.053687,-382.044597,-382.043653,-382.08704,35.011,-1854.810554979,-1865.9933928681,-1876.662300886,-1726.124774313
gdb_24068,c1c(ocn1)CCC#N,6.95799,0.73342,0.69098,2.2994,72.11,-0.2556,-0.0144,0.2412,1526.2356,0.114113,-416.856752,-416.848799,-416.847855,-416.890652,27.867,-1595.241457129,-1603.582934266,-1611.879858264,-1493.384823758
gdb_99146,CNC(=O)NC1CC1O,4.06821,0.79646,0.70871,3.8233,75.44,-0.2214,0.0648,0.2862,1614.2441,0.158121,-456.355854,-456.345628,-456.344684,-456.392265,36.117,-1771.071361456,-1781.540094103,-1792.209002121,-1643.792455968
gdb_8048,CC12CN(C1)C2C#C,3.42956,1.85362,1.49547,2.0585,75.31,-0.2303,0.0255,0.2557,897.3976,0.141603,-326.615703,-326.608223,-326.607279,-326.64706,29.215,-1632.766495329,-1643.18251722,-1652.666060737,-1518.948912909
gdb_73282,OC12CCC1COCC2,2.35077,1.66622,1.3432,1.5309,77.72,-0.2394,0.0758,0.3151,1059.1361,0.184376,-424.223485,-424.215475,-424.21453,-424.255507,32.584,-1985.2169653231,-1998.8546184201,-2010.7088909391,-1842.4291749001
gdb_48774,O=CC12CC1CC1OC21,2.91979,1.50675,1.27074,3.059,72.46,-0.252,-0.0215,0.2305,1020.4348,0.136497,-421.816788,-421.809531,-421.808587,-421.848489,28.541,-1730.696177378,-1741.252133776,-1750.735049784,-1614.4488801101
gdb_119133,NC(=O)C1(CCO)CO1,2.39363,1.15063,0.91987,2.6976,68.21,-0.2487,0.0137,0.2624,1303.8766,0.14592,-476.229507,-476.219695,-476.218751,-476.264836,35.17,-1704.0584203281,-1713.8983889571,-1723.97430097,-1582.8381142351
gdb_35046,N#CC1C2C=CCCN12,2.67333,1.45296,1.4416,3.1801,77.92,-0.2399,-0.0076,0.2324,1008.7904,0.138217,-380.863237,-380.855742,-380.854798,-380.895343,28.875,-1735.6440858431,-1746.0506950991,-1755.533611107,-1619.5467632261
gdb_39336,C1C2COC3OCCC123,2.70965,1.90498,1.41536,2.9408,74.01,-0.2528,0.0831,0.3359,961.9143,0.162335,-423.029587,-423.022518,-423.021574,-423.06102,28.382,-1863.886845155,-1876.337878733,-1887.006786751,-1734.100413703
gdb_18746,CN1CC2OC(=O)C12,3.99417,1.85619,1.42543,4.624,61.67,-0.2291,0.0023,0.2314,866.8024,0.11902,-399.781983,-399.775056,-399.774112,-399.813214,25.592,-1464.0996062371,-1473.084280099,-1481.381831606,-1363.061872111
gdb_126405,CCc1nc2n(n1)CC2,5.18934,1.04362,0.9339,3.1018,80.09,-0.2425,0.0254,0.2679,1297.4251,0.149673,-398.127438,-398.119226,-398.118282,-398.161448,29.552,-1752.485799894,-1763.3304104321,-1773.406322445,-1630.5896666081
gdb_45290,O=C1NC2CN3CCC123,2.92053,1.72541,1.3186,4.253,72.69,-0.2246,0.0116,0.2362,976.9305,0.137908,-417.969997,-417.962892,-417.961948,-418.001472,28.095,-1665.96109392,-1676.611804177,-1686.094720185,-1549.211789452
gdb_93669,CC1CCC(C)(C)C1C,2.10717,1.46147,1.14668,0.1247,94.43,-0.284,0.0706,0.3546,1284.7404,0.252216,-353.586729,-353.576399,-353.575455,-353.620846,41.213,-2485.479690303,-2502.9940940021,-2518.40697006,-2304.405693263
gdb_122470,COCCC1CC1C#N,3.54803,0.69314,0.6165,5.0812,81.51,-0.2599,0.0296,0.2895,1816.9441,0.169769,-403.14147,-403.131484,-403.13054,-403.17772,34.889,-1921.8234961071,-1933.3326386761,-1944.594542699,-1788.3222113751
gdb_99611,CNC(C#N)C1(O)CC1,2.2164,1.28409,1.02508,4.1014,76.21,-0.2528,0.0283,0.2811,1259.1932,0.158186,-419.187693,-419.177892,-419.176948,-419.222718,35.684,-1802.22467327,-1812.960724751,-1823.629632769,-1674.33206398
gdb_83531,CC1(C)C2CCC1C2O,2.11526,1.88028,1.29288,1.3706,84.94,-0.2499,0.0759,0.3258,1099.3417,0.20684,-388.276493,-388.267733,-388.266789,-388.308899,35.92,-2154.8131952441,-2169.7579495881,-2182.798841626,-1999.1514301771
gdb_7937,CN1CC(=N)NC1=O,3.88872,1.80762,1.25346,1.012,64.91,-0.2414,0.0061,0.2475,924.2677,0.120524,-396.04595,-396.038249,-396.037305,-396.078393,27.322,-1468.866164601,-1477.364518988,-1485.662070495,-1368.228781217
gdb_105201,CCC1(OC1C)C(C)=O,1.90069,1.45139,1.065,2.0046,79.58,-0.2409,-0.0199,0.221,1274.4676,0.178456,-424.241529,-424.230816,-424.229872,-424.277653,38.089,-1996.5397377191,-2008.481233989,-2020.336134017,-1856.325989214
gdb_30938,CCc1c([nH]c(=O)o1)C,2.26355,1.39862,0.916,5.0598,76.1,-0.2048,0.0316,0.2365,1286.3309,0.14711,-439.161689,-439.152444,-439.1515,-439.19599,33.397,-1798.1778677291,-1808.3742614701,-1818.450173483,-1676.568506056
gdb_82149,OC1C2CC2C1NC=O,3.19656,1.37203,1.14251,3.747,72.08,-0.2459,0.0161,0.2621,1088.8925,0.148803,-439.079255,-439.071132,-439.070188,-439.112,31.074,-1746.4497908231,-1757.3502496621,-1767.426161675,-1623.8640251461
gdb_2581,C1C(N1)(CO)CO,3.1875,2.6544,1.82658,2.0775,56.38,-0.2529,0.0659,0.3188,737.124,0.137467,-362.875945,-362.868549,-362.867605,-362.907376,27.24,-1426.567037929,-1436.145335305,-1445.036510326,-1321.4109622361
gdb_87098,CC1CC1(O)C(=O)C#C,3.04251,1.16586,0.97728,2.4723,78.16,-0.2543,-0.0605,0.1938,1240.4854,0.131923,-421.79217,-421.782414,-421.78147,-421.82688,35.488,-1715.2481608161,-1724.2359722231,-1733.7188882311,-1600.889038129
gdb_28797,c1cc(n2c1NCC2)O,3.09331,1.64836,1.09979,1.7722,75.43,-0.162,0.0671,0.2291,1057.9727,0.139119,-418.02984,-418.022196,-418.021252,-418.061846,29.545,-1703.513115007,-1713.825597913,-1723.308513921,-1587.097017818
gdb_113678,CCN1CC1C(=O)OC,3.75172,0.87728,0.80694,1.1002,78.72,-0.2319,-0.0002,0.2318,1515.6439,0.169198,-440.288633,-440.278606,-440.277662,-440.324402,35.235,-1877.493750311,-1888.9765375021,-1900.238441525,-1743.4346100781
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_51254,O=CNC1=CC2CC1C2,4.26885,1.09553,1.00534,3.6142,80.78,-0.2012,-0.0054,0.1958,1210.4647,0.149767,-401.943768,-401.936323,-401.935379,-401.976008,29.316,-1798.106331703,-1809.432869153,-1819.508781166,-1675.459697653
gdb_34361,N#CC12OCC1C1OC21,3.08851,1.63506,1.34057,3.9662,65.43,-0.2754,-0.0196,0.2559,932.4022,0.100935,-436.613154,-436.606337,-436.605392,-436.644419,26.277,-1454.6524582421,-1462.818232859,-1470.521533343,-1357.879902789
gdb_69332,CC12CC(C)(C#C)C1N2,3.04649,1.27644,1.0868,1.4614,85.6,-0.2466,0.0459,0.2925,1198.6581,0.169033,-365.949034,-365.939784,-365.93884,-365.982352,35.959,-1937.744026946,-1949.7156436481,-1960.977547671,-1802.6589094981
gdb_29601,CC1=CNC=C1OC=N,3.12561,1.14406,0.86068,4.7112,78.8,-0.2097,0.0238,0.2335,1311.9383,0.136178,-418.038775,-418.02986,-418.028916,-418.073238,32.044,-1709.119907922,-1718.634826889,-1728.117742897,-1594.245600346
gdb_100339,COC(C)(CO)CC#N,2.12994,1.21741,1.04401,3.9528,75.19,-0.2685,0.0333,0.3019,1268.3649,0.168199,-440.289676,-440.279199,-440.278254,-440.325057,37.788,-1878.1482421981,-1889.348650339,-1900.609926853,-1743.8456284731
gdb_129198,N=C1NN=CC(=N)C=C1,3.46256,1.35492,0.97385,2.0511,84.83,-0.2413,-0.0727,0.1686,1135.7384,0.115909,-412.976423,-412.969068,-412.968124,-413.008697,28.02,-1509.460976829,-1518.177076839,-1526.474000837,-1406.223823658
gdb_126206,CCc1c(nn[nH]1)C=O,2.27648,1.4076,0.92814,7.3427,74.26,-0.2523,-0.049,0.2033,1233.3648,0.124563,-434.082029,-434.073545,-434.072601,-434.116326,29.86,-1587.658010864,-1596.5542059571,-1605.4441259601,-1479.0569107611
gdb_35374,N#CC1NC2C3NC1C23,3.84405,1.45043,1.28132,5.9811,71.46,-0.2271,0.0346,0.2618,977.3872,0.12761,-396.872776,-396.866063,-396.865119,-396.903934,26.955,-1593.02572285,-1603.033863891,-1611.923783894,-1482.710895668
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_6578,CC12CC1C(C)(C)O2,3.50896,1.79611,1.51791,1.4743,75.14,-0.2258,0.0902,0.3161,946.7864,0.174706,-348.984114,-348.975554,-348.97461,-349.016189,33.321,-1875.533412195,-1887.9373825981,-1899.19991413,-1742.1620218261
gdb_103530,CCC1(C)N=COC1=O,1.96432,1.63197,1.59083,1.7749,71.27,-0.2696,-0.0253,0.2444,1027.7473,0.146798,-439.145892,-439.137033,-439.136089,-439.1794,32.542,-1788.265108056,-1798.703720271,-1808.7796322841,-1666.158131746
gdb_133857,CC1C2C3C4=CCC13C24,3.60121,1.65672,1.41282,1.5261,85.67,-0.2014,-0.0515,0.1498,971.536,0.158963,-348.60836,-348.601028,-348.600084,-348.639441,30.453,-1872.914817138,-1885.2020708671,-1895.870978885,-1743.419549862
gdb_11592,CC(=O)NCC1CC1,5.64354,0.91936,0.83306,3.5353,73.93,-0.2387,0.0384,0.2771,1400.18,0.164783,-365.088155,-365.07892,-365.077976,-365.123989,32.266,-1792.21590472,-1803.307126295,-1813.976661822,-1667.580694649
gdb_50240,O=CN1CC2C3CC3C12,3.71826,1.2624,1.17412,4.4112,76.94,-0.2399,0.0267,0.2666,1091.1085,0.149123,-401.913321,-401.905942,-401.904998,-401.946007,28.628,-1779.00056518,-1790.368518224,-1800.444430237,-1656.633800144
gdb_36,CNC=O,19.98749,6.11589,4.82584,3.7071,32.78,-0.2516,0.0335,0.2851,279.7863,0.074166,-209.144909,-209.139976,-209.139032,-209.172305,15.058,-816.74061404,-821.643341857,-826.38542737,-763.431841963
gdb_5812,CC(C)(C)C(C)(C)O,2.36123,1.7013,1.68563,1.3452,80.52,-0.2599,0.064,0.3239,1026.6028,0.219327,-351.419859,-351.40909,-351.408145,-351.454361,41.417,-2148.282081572,-2162.8540955701,-2176.487983613,-1989.6917320021
gdb_28134,c1coc2c1[nH]c(n2)N,5.34965,1.31939,1.0607,3.9285,71.58,-0.1795,0.0197,0.1991,1048.4624,0.104551,-432.904015,-432.897082,-432.896138,-432.935072,27.105,-1476.295243652,-1484.387599716,-1492.091527709,-1379.031976161
gdb_80269,OC1C2CC(=O)C=CC12,2.66026,1.58514,1.42244,4.5855,75.25,-0.2299,-0.0439,0.186,982.0634,0.136955,-421.843416,-421.835756,-421.834811,-421.875487,29.933,-1747.40548703,-1757.7085573011,-1767.1908458,-1631.3903680921
gdb_18250,CCC1C=CC2OC12,4.28034,1.59103,1.31827,1.7293,71.96,-0.244,0.0002,0.2442,972.8516,0.154359,-347.79329,-347.785902,-347.784958,-347.825032,28.299,-1756.1322546931,-1767.4945601561,-1777.571099678,-1635.9228655991
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_95636,CC1CNCC(=O)C1C,2.14874,1.51163,1.09728,2.5422,81.71,-0.2099,-0.0134,0.1965,1208.5909,0.195329,-404.374817,-404.365497,-404.364553,-404.408639,35.594,-2067.908218816,-2081.6123878671,-2094.0602839,-1919.51238046
gdb_50354,O=CC1CC2COC2=N1,4.29955,1.11951,1.00155,3.4585,70.03,-0.2497,-0.0319,0.2179,1161.0027,0.12473,-437.866449,-437.858998,-437.858054,-437.898991,27.786,-1613.2547304831,-1622.7997698821,-1631.689689885,-1503.9125422511
gdb_39554,O1C=NC2C3C=CC1C23,2.81115,2.2364,1.74291,1.95,71.17,-0.2309,-0.009,0.2219,818.6992,0.128248,-400.748436,-400.742477,-400.741533,-400.778459,25.083,-1675.8763636291,-1686.358273965,-1695.248193968,-1565.209503898
gdb_117819,CCCC(O)(CO)C=O,2.24783,1.00047,0.85825,4.0454,75.38,-0.2518,-0.0276,0.2242,1474.3102,0.178575,-461.367887,-461.356828,-461.355884,-461.404622,39.175,-1939.1546671781,-1950.878417825,-1962.7333178531,-1799.068303
gdb_86036,CN1CC(C1)(CC#C)O,3.64332,0.95121,0.89849,1.7427,81.97,-0.2101,0.038,0.2481,1383.8652,0.168027,-403.085881,-403.076112,-403.075168,-403.120544,36.593,-1886.940898306,-1898.5862103281,-1909.848114351,-1752.443756791
gdb_109640,COC1C(O)C1(N)C#N,2.1953,1.31976,1.06526,5.6182,70.29,-0.2506,0.0146,0.2652,1189.8357,0.134092,-455.110125,-455.100298,-455.099354,-455.144815,35.022,-1617.2168223091,-1626.158825559,-1635.641741567,-1502.228935604
gdb_2695,CCCOCC#C,14.13723,0.89944,0.86383,1.2481,67.87,-0.2544,0.0347,0.289,1321.3065,0.145435,-309.674485,-309.665707,-309.664763,-309.708151,30.04,-1585.429098896,-1595.029986596,-1604.514157622,-1475.554155523
gdb_85364,CC1OC(=N)C=CC1O,2.54585,1.52644,1.10409,2.9742,77.03,-0.2525,-0.0463,0.2062,1122.881,0.148189,-439.103763,-439.095271,-439.094327,-439.136777,32.352,-1761.8287813951,-1772.497689413,-1782.573601426,-1639.411815639
gdb_9396,NC(CCCO)C#N,5.27635,0.77829,0.70228,4.6423,69.09,-0.263,0.0238,0.2868,1538.0907,0.153103,-381.120277,-381.110612,-381.109668,-381.155395,33.443,-1663.768577474,-1673.700789926,-1683.777329448,-1545.061444926
gdb_36081,C#CCC12CC(C1)C=C2,3.66371,1.18859,1.1096,0.6268,84.96,-0.2256,0.0135,0.2391,1162.1494,0.159256,-348.6876,-348.679685,-348.67874,-348.720123,31.929,-1922.638630298,-1934.5600462801,-1945.228326789,-1794.0482310001
gdb_60487,CC(C)CCCNC=O,3.98231,0.5328,0.51183,3.734,88.16,-0.2489,0.0345,0.2833,2239.0651,0.215874,-405.589995,-405.578598,-405.577653,-405.628966,39.959,-2202.5917305041,-2216.7696688501,-2230.402929384,-2044.0559742171
gdb_71707,CC12C3C4N3C1CC24O,2.32629,2.10109,1.76236,1.2136,74.0,-0.2208,0.0633,0.2841,892.8929,0.147465,-401.862558,-401.855049,-401.854105,-401.893951,30.293,-1747.146325813,-1758.4327026871,-1768.5086147,-1623.9681916401
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_55268,CC1=NC(CO1)C(N)=O,3.33609,1.17942,0.95258,2.7301,70.21,-0.2364,0.0161,0.2525,1227.9795,0.136563,-455.209122,-455.20029,-455.199346,-455.243469,31.783,-1679.338330782,-1688.904705487,-1698.387621495,-1564.13520849
gdb_51432,O=COC1C2CC1CC2,4.4625,0.93831,0.92848,4.059,77.09,-0.2753,0.009,0.2843,1319.7284,0.160818,-423.038193,-423.030373,-423.029429,-423.071884,29.653,-1869.287187609,-1881.266961928,-1891.935869946,-1740.917671479
gdb_132319,FC1=CC(F)=CC(=N)N1,1.94493,1.73986,0.91835,3.1487,66.73,-0.2063,-0.0285,0.1777,1120.7759,0.08899,-502.033719,-502.026589,-502.025645,-502.065419,27.62,-1376.4943297651,-1383.5745138121,-1390.6854458001,-1286.5465621961
gdb_39419,C1C2OCCC3CN3C12,2.37468,2.0411,1.4043,1.3849,78.16,-0.211,0.0843,0.2954,983.4938,0.173527,-403.093504,-403.08623,-403.085285,-403.124699,30.189,-1891.7243994131,-1904.93534639,-1916.196622904,-1755.0510566861
gdb_74735,CC1=CC2OC11COC21,2.34007,2.17379,1.50219,0.9698,73.43,-0.2343,-0.0121,0.2222,923.6139,0.134553,-421.666263,-421.658931,-421.657987,-421.697636,29.522,-1636.2403851531,-1646.749278376,-1656.232194384,-1519.787264933
gdb_106394,OCC12CC(C1)C1OC21,3.37534,1.39162,1.22454,1.9889,73.98,-0.252,0.0733,0.3253,1059.2905,0.160332,-422.970967,-422.963431,-422.962487,-423.002855,30.414,-1827.102267575,-1839.26025445,-1849.929162468,-1697.601352718
gdb_13675,OC1CC1OCC#N,4.00032,1.28479,1.17803,3.4792,61.24,-0.251,-0.0002,0.2508,1027.7776,0.117219,-399.767244,-399.759001,-399.758057,-399.800781,29.108,-1454.8507510861,-1463.009623104,-1471.307174611,-1355.260052714
gdb_76300,CC1C(C)C(C#C)C1C,2.44361,1.30866,1.07578,0.7748,90.98,-0.2503,0.0523,0.3026,1261.1977,0.203618,-351.122243,-351.111902,-351.110958,-351.156827,39.387,-2194.6957847571,-2208.6490748811,-2221.689966919,-2040.6567579641
gdb_26541,Cc1c(c(=O)cc[nH]1)O,2.36437,1.84527,1.04317,5.8766,76.98,-0.2024,-0.0175,0.1849,1089.5774,0.125898,-437.962572,-437.954596,-437.953652,-437.99509,30.31,-1673.5727780901,-1682.788375264,-1691.678295267,-1564.215529642
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_89120,CN1CC1CCCC=O,4.534,0.57552,0.54266,2.683,84.72,-0.2284,-0.0216,0.2068,2031.2018,0.191935,-404.325492,-404.315109,-404.314165,-404.36239,36.615,-2036.956337391,-2049.9934643751,-2062.441360408,-1890.490716719
gdb_13042,O=C1OCC1CC#C,4.0838,1.45409,1.12878,3.9497,62.75,-0.2665,0.0039,0.2704,1000.1942,0.106092,-382.527548,-382.519909,-382.518965,-382.560187,27.135,-1453.3861450801,-1461.036107299,-1468.740662801,-1360.225531431
gdb_61649,CN1CC1CC(O)C=O,3.66287,0.79548,0.75014,2.6134,77.29,-0.228,-0.0411,0.1868,1562.2053,0.168413,-440.254675,-440.244851,-440.243907,-440.290238,35.452,-1856.1847996891,-1867.794971207,-1879.05687523,-1721.996392602
gdb_129825,c1c(onc1N2CC2)N,5.39765,1.01726,0.89494,2.9299,73.98,-0.213,0.0231,0.2361,1269.2052,0.125413,-434.030641,-434.022749,-434.021804,-434.063344,29.813,-1555.411578372,-1564.679258793,-1573.568551287,-1445.810228923
gdb_21057,Cn1c(=O)[nH]c(n1)O,4.00322,1.8541,1.27744,2.9399,56.25,-0.2097,0.0433,0.2529,879.4945,0.09665,-431.965751,-431.958389,-431.957445,-431.997425,26.425,-1282.207337461,-1289.140684402,-1296.252243899,-1194.202337756
gdb_56946,OC(C#C)C1NC1C#N,3.90595,1.03585,0.89863,5.7325,72.52,-0.2782,0.0036,0.2818,1246.7192,0.111314,-416.743379,-416.734561,-416.733617,-416.777277,32.109,-1524.098879272,-1531.897561124,-1540.194485122,-1422.2409908831
gdb_19141,C1CC1(C=O)N2CC2,3.36296,1.72631,1.3885,2.2588,69.79,-0.2292,-0.0278,0.2014,934.7353,0.140986,-363.819809,-363.812042,-363.811098,-363.851952,29.021,-1624.1689945201,-1634.404293819,-1643.887837336,-1510.5886105021
gdb_75641,CN1C(=O)C2(O)CC12C,2.08763,1.82284,1.18876,3.4343,73.59,-0.2275,0.0118,0.2393,1087.8364,0.145357,-439.077158,-439.067738,-439.066794,-439.110914,34.413,-1745.13390445,-1755.220484116,-1765.296396129,-1623.182550372
gdb_58077,CC(O)C(C)(C#N)C#N,1.84158,1.47169,1.29215,3.0295,72.68,-0.304,-0.0127,0.2912,1117.8088,0.133399,-418.033015,-418.022991,-418.022047,-418.067561,35.933,-1705.505456082,-1714.3244675681,-1723.807383576,-1590.683231753
gdb_25573,c1coc(n1)NCC=O,4.41002,0.97914,0.8328,3.8843,68.29,-0.2142,-0.0231,0.1911,1304.7489,0.112647,-453.97519,-453.96702,-453.966076,-454.009227,28.899,-1532.886515308,-1541.091195483,-1549.388119481,-1430.8598269981
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_123620,C1C2N1CC1=C2ON=N1,3.11166,1.47347,1.09527,2.9639,75.78,-0.2382,-0.069,0.1692,1040.5907,0.101777,-432.837565,-432.830334,-432.82939,-432.869613,26.814,-1434.597270602,-1442.502628984,-1450.206556977,-1337.95586453
gdb_105309,CCC1(CC2CN12)C#N,2.40093,1.50564,1.16284,4.7972,79.11,-0.2548,0.0207,0.2754,1131.6802,0.159249,-382.038551,-382.029876,-382.028931,-382.071729,32.871,-1845.312578755,-1856.7558328791,-1867.424113388,-1716.5169840141
gdb_74589,CC1=CC2C3N2C1C3=O,2.63446,1.88748,1.32909,2.762,73.51,-0.22,-0.0298,0.1903,966.343,0.124875,-400.72985,-400.722712,-400.721768,-400.761341,27.953,-1664.213481355,-1673.9555585801,-1682.845478583,-1554.4678048361
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_19956,O=C1COC1C1CO1,3.87828,1.74052,1.46402,2.0792,58.0,-0.26,-0.0348,0.2252,855.6527,0.105793,-419.639074,-419.631978,-419.631034,-419.670991,25.321,-1386.6938610511,-1394.683933148,-1402.38848865,-1292.824162232
gdb_119192,CCCC1(CC1O)C#N,1.90571,1.20077,0.85215,4.5055,80.52,-0.2782,0.0319,0.31,1431.1152,0.169217,-403.153181,-403.143063,-403.142119,-403.188552,36.586,-1929.1722540061,-1940.5985653871,-1951.86046941,-1795.1193888631
gdb_32096,CCc1cncc(n1)O,2.87121,1.28708,0.94445,1.9322,78.99,-0.2408,-0.0429,0.1979,1238.7993,0.137602,-418.077091,-418.069035,-418.068091,-418.110328,30.166,-1733.1635427661,-1743.2174919641,-1752.700407972,-1617.519909156
gdb_40417,C1CN1C12CC1CC=C2,3.41461,1.33688,1.18336,0.9775,84.88,-0.2237,0.0171,0.2408,1124.6033,0.172169,-365.97282,-365.965118,-365.964174,-366.004919,31.138,-1952.66995602,-1965.6129566541,-1976.874860677,-1816.819905101
gdb_91907,CC1CC(O)C2CC2O1,2.46636,1.48839,1.04228,1.8498,78.63,-0.2399,0.0734,0.3133,1197.9911,0.182875,-424.218111,-424.209416,-424.208472,-424.251083,34.204,-1981.8447319571,-1995.052541389,-2006.907441417,-1839.653075084
gdb_23665,c1nc(nc(n1)F)N,4.17823,2.00134,1.35318,3.5127,54.44,-0.265,-0.037,0.228,797.3157,0.074454,-434.942747,-434.936448,-434.935504,-434.973364,22.708,-1159.283971942,-1165.107255462,-1171.032822949,-1084.0217975
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_29026,Cc1cccncc1=O,2.697,1.64405,1.02776,3.7068,85.85,-0.2397,-0.0857,0.1541,1110.3322,0.125292,-400.78824,-400.780336,-400.779392,-400.822093,29.123,-1700.853731865,-1710.115137196,-1719.005057199,-1592.5902316041
gdb_103145,CCC1(C)C(C)CC1=O,1.8843,1.48779,1.15496,2.7093,85.7,-0.2313,-0.0139,0.2174,1250.9702,0.203157,-388.314516,-388.304023,-388.303079,-388.349658,38.947,-2178.6729699511,-2192.5302511981,-2205.571143236,-2024.728069508
gdb_35924,N#CC1OCCC2NC12,3.10446,1.42449,1.0907,5.788,72.58,-0.2631,0.0174,0.2805,1093.6394,0.138374,-417.99046,-417.982926,-417.981981,-418.022663,28.874,-1678.801810587,-1689.183319483,-1698.665607982,-1562.509332671
gdb_47656,C1CC=CCNC(=O)C1,2.24572,1.58967,1.10502,3.4189,80.5,-0.2351,-0.0021,0.2331,1148.8692,0.17405,-403.187684,-403.179528,-403.178583,-403.220343,32.051,-1950.8231970331,-1963.480681072,-1974.741957586,-1815.068527482
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_80501,CC1N2CC(C)C12C#C,2.14267,1.46387,1.2127,1.8607,87.24,-0.2257,0.0191,0.2448,1169.5285,0.169223,-365.937576,-365.928212,-365.927267,-365.97116,35.773,-1930.554028824,-1942.4541095,-1953.715386014,-1795.63582877
gdb_121495,CC(C)OC=NCCO,4.2855,0.56241,0.55105,4.7574,85.58,-0.2438,0.0161,0.2599,2121.504,0.191431,-441.487172,-441.47623,-441.475286,-441.524582,38.657,-2001.736139748,-2014.421861692,-2026.869757725,-1855.335780012
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_118051,CCC(C)C(C)CCO,3.27354,0.68109,0.5931,1.3518,93.06,-0.261,0.0814,0.3425,1981.9573,0.249932,-390.696101,-390.684009,-390.683064,-390.733947,43.892,-2417.4357518881,-2433.8438572201,-2449.256105769,-2238.4457122371
gdb_36900,C(C1CC2OC12)N1CC1,4.83317,0.87039,0.83679,1.9951,79.55,-0.2323,0.0903,0.3226,1430.2877,0.170945,-403.06918,-403.060951,-403.060007,-403.102773,31.309,-1876.4608704971,-1889.072546379,-1900.334450402,-1741.2922943521
gdb_24022,N#CC1CN2C=CN=C12,4.26364,1.24448,1.05045,5.2336,72.93,-0.2397,0.0043,0.244,1085.0731,0.103726,-395.736996,-395.729965,-395.729021,-395.769199,25.668,-1508.165170744,-1516.196658435,-1523.900586428,-1411.877052239
gdb_11571,CCC(O)CN1CC1,5.62374,0.97651,0.88438,2.0979,75.96,-0.2292,0.0681,0.2973,1363.6114,0.187278,-366.230166,-366.220755,-366.219811,-366.264518,34.284,-1880.9864654051,-1893.744350884,-1905.599878421,-1742.050325224
gdb_7988,CC1CC(O)C(=O)O1,3.56484,1.73145,1.26398,3.4661,60.83,-0.2706,0.0037,0.2743,950.8079,0.130547,-420.928348,-420.920722,-420.919778,-420.960281,28.343,-1567.8732796031,-1577.307877418,-1586.1984249301,-1460.642659156
gdb_133274,CN=C1N=NOC(F)=N1,1.57189,1.08493,0.65301,4.6896,60.8,-0.2794,-0.0312,0.2482,1551.4493,0.070885,-510.159104,-510.147479,-510.146535,-510.202232,32.541,-1254.526032944,-1257.895756274,-1264.413692257,-1177.731481524
gdb_94487,OC1COC1=NCC=O,4.62651,0.73235,0.65873,3.4647,69.65,-0.2477,-0.0235,0.2241,1622.9514,0.12151,-475.008833,-474.999451,-474.998507,-475.045127,31.567,-1565.926119176,-1574.258811187,-1583.14873119,-1458.68232104
gdb_84575,OC1C=CC2C3NC3C12,2.62249,2.00521,1.50838,3.047,74.95,-0.2304,0.0191,0.2495,916.0885,0.150736,-401.902345,-401.89559,-401.894646,-401.933179,28.332,-1772.1130263961,-1783.8725450561,-1793.948457069,-1648.5841146921
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_30622,CNC(=O)c1c[nH]cn1,4.43864,1.05374,0.85618,4.1484,74.41,-0.2346,0.0005,0.2351,1300.4969,0.126758,-434.144927,-434.136585,-434.135641,-434.178574,29.803,-1627.127071946,-1636.112373317,-1645.00229332,-1518.118090993
gdb_133778,CCC1OC1C(F)(F)F,3.15831,1.01257,0.94133,2.2599,58.32,-0.2867,0.0694,0.3561,1271.7629,0.119161,-569.376563,-569.367581,-569.366637,-569.411703,31.741,-1518.5862127071,-1527.169908318,-1536.059828321,-1410.9320236851
gdb_102848,CCN(CC=O)CC#N,2.90758,0.86206,0.74393,2.2114,76.99,-0.2449,-0.0401,0.2048,1523.2595,0.156423,-419.206938,-419.196616,-419.195672,-419.243695,35.461,-1814.301083975,-1824.710203267,-1835.379111285,-1687.495320273
gdb_133075,CNc1cc(cnc1)F,3.7182,1.09148,0.8497,3.8002,77.28,-0.2094,-0.0175,0.1919,1284.8074,0.125285,-442.083122,-442.075163,-442.074219,-442.115719,29.884,-1640.388219643,-1649.61448447,-1658.5044044731,-1531.11568491
gdb_23220,ON=C1C2CC(C2)C1O,2.93204,1.5193,1.21945,0.9203,74.85,-0.2499,0.0085,0.2584,1047.1143,0.149043,-439.029199,-439.021564,-439.02062,-439.060977,30.84,-1715.0392003191,-1726.24588355,-1736.321795563,-1591.846633439
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_17409,CC1OC11CN2CC12,4.66176,1.51227,1.47613,2.5749,68.28,-0.2346,0.0788,0.3134,924.3077,0.141615,-363.794034,-363.786767,-363.785822,-363.825375,27.896,-1607.9949500451,-1618.544003844,-1628.026919852,-1493.911303809
gdb_3653,Cc1cnoc1C,3.58098,3.30023,1.75487,3.368,59.65,-0.2418,-0.0025,0.2393,704.9581,0.113164,-324.58767,-324.580652,-324.579708,-324.619193,24.301,-1382.6903536311,-1390.72937143,-1398.434554441,-1291.2189942101
gdb_113518,COC1CC11NCC1=O,2.72284,1.20951,1.10043,1.8532,75.17,-0.2238,-0.0239,0.1999,1189.8222,0.145956,-439.044214,-439.035263,-439.034319,-439.078277,32.542,-1724.4612479541,-1734.8421293411,-1744.918041354,-1602.702539139
gdb_61917,CC(CCC#N)C1CC1,3.48903,0.70715,0.61857,4.2844,87.33,-0.2864,0.0388,0.3253,1807.5466,0.193355,-367.225126,-367.21496,-367.214016,-367.261153,36.878,-2110.65162186,-2123.8255458061,-2136.273441839,-1963.895464521
gdb_76659,CC1C(C)N1CC(N)=O,2.77904,0.94476,0.90961,3.8476,79.98,-0.2236,0.0436,0.2672,1426.7516,0.181048,-420.417132,-420.406732,-420.405787,-420.45335,37.7,-1945.857090807,-1957.994369885,-1969.848642404,-1805.3421379821
gdb_118282,OCCC(O)CCC#N,5.31129,0.53505,0.50314,4.5982,76.95,-0.2721,0.0389,0.311,2099.5915,0.168895,-440.296296,-440.285537,-440.284593,-440.333263,37.409,-1882.3023517781,-1893.325802381,-1904.587706404,-1748.994967327
gdb_38959,C1C2CC3OCOC3C12,3.03428,1.73946,1.43593,1.3782,73.29,-0.2516,0.0769,0.3285,959.6844,0.16275,-423.027115,-423.020251,-423.019307,-423.058402,27.797,-1862.3356429071,-1874.91531583,-1885.5842238481,-1732.457595141
gdb_46195,O=C1COC11C2CC1N2,3.1476,1.62903,1.23043,1.1041,69.92,-0.2342,-0.0445,0.1897,991.6534,0.124723,-437.802877,-437.795774,-437.79483,-437.83459,27.485,-1573.3627283351,-1583.126140866,-1592.016060869,-1463.500335142
gdb_98120,CCC(=O)C(=O)NC=N,4.6778,0.829,0.71027,2.4809,74.28,-0.2412,-0.0759,0.1653,1561.5449,0.134128,-455.194133,-455.184264,-455.18332,-455.23014,33.685,-1669.9325983811,-1678.8482462531,-1688.331162261,-1555.7711410291
gdb_114008,CCC1OC1COC=O,3.903,0.71922,0.6895,5.3179,73.79,-0.2722,0.0073,0.2795,1683.416,0.15683,-460.164124,-460.15426,-460.153316,-460.20048,34.045,-1811.6341707251,-1822.3306891391,-1832.9995971571,-1684.6809424081
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_23608,ON=C1CNC1C1CO1,3.21332,1.11491,0.95039,2.5495,72.69,-0.2364,0.0004,0.2368,1246.7652,0.135083,-455.040844,-455.032246,-455.031302,-455.074858,31.287,-1573.74237128,-1583.455583091,-1592.938499099,-1458.330288491
gdb_54262,CC(=O)C1(O)CCOC1,2.98547,1.25597,1.12853,1.5662,71.39,-0.2478,-0.0197,0.2281,1158.257,0.157975,-460.184978,-460.175812,-460.174868,-460.219319,33.857,-1824.7202434111,-1835.8547631071,-1846.5236711251,-1696.502584459
gdb_991,c1c(c(c[nH]1)N)N,3.92426,3.15025,1.75905,1.2377,59.91,-0.1708,0.064,0.2348,684.8792,0.115587,-320.776316,-320.769025,-320.768081,-320.807481,26.767,-1340.192306606,-1348.059386939,-1355.76456995,-1248.136108797
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_6682,C(COC(=O)N)C=O,7.87859,0.75911,0.70768,3.4427,59.3,-0.259,-0.031,0.228,1484.4916,0.116692,-436.987359,-436.978282,-436.977338,-437.02313,30.072,-1456.2990418581,-1463.933943861,-1472.231495368,-1357.85417492
gdb_28753,OC1=CN=C(N1)OC=N,6.83249,0.85412,0.75921,3.0175,67.92,-0.1992,0.0078,0.207,1391.6433,0.101397,-470.029814,-470.021459,-470.020514,-470.063968,29.532,-1418.55939558,-1425.758806337,-1433.462106821,-1322.98349979
gdb_44794,N=C1OC2CC12C1CN1,2.83137,1.52769,1.18146,2.4119,73.68,-0.2391,0.0097,0.2488,1057.5089,0.136917,-417.945199,-417.937503,-417.936559,-417.977864,29.425,-1650.400125738,-1660.679978176,-1670.162894184,-1534.39755698
gdb_9955,CC1C(C)C1(O)CO,3.01338,1.4534,1.29223,0.6917,71.31,-0.2459,0.057,0.303,1069.2031,0.174503,-386.124862,-386.114905,-386.113961,-386.159313,35.738,-1827.1781961641,-1838.7049089851,-1849.967440517,-1695.0417435071
gdb_71225,CC12OC3C(OC13)C=C2,2.96444,1.89764,1.69839,0.3884,71.48,-0.2382,-0.0093,0.229,875.7325,0.136493,-421.779924,-421.77322,-421.772276,-421.810485,28.074,-1707.5636856021,-1718.4666544771,-1727.949570485,-1590.601028074
gdb_73258,CC12OCC1OCC=C2,2.55633,1.75494,1.33592,1.9308,76.5,-0.2453,0.006,0.2513,1021.1776,0.159578,-423.011612,-423.003646,-423.002701,-423.044008,31.011,-1852.6073708801,-1864.495528885,-1875.163809394,-1723.425230595
gdb_12337,OC1C=CCOC1=N,3.21896,2.24874,1.40091,3.2855,63.5,-0.2599,-0.004,0.2559,849.3047,0.119798,-399.809232,-399.802213,-399.801269,-399.840621,26.654,-1481.1985989781,-1490.1255420121,-1498.423093519,-1380.260011274
gdb_129740,NC1=C(OC=N)N=NO1,3.20876,1.47508,1.05147,5.2914,64.14,-0.222,-0.0213,0.2007,1046.6259,0.089357,-486.034352,-486.026823,-486.025879,-486.066615,27.909,-1272.802860078,-1279.631413016,-1286.742345004,-1182.4177187361
gdb_101489,OCC(O)C1CCCO1,3.89956,0.90107,0.87178,3.6067,74.52,-0.2491,0.0696,0.3187,1419.147,0.183431,-461.366321,-461.357075,-461.35613,-461.400969,34.333,-1938.1719880841,-1951.033412548,-1962.887685067,-1796.776012623
gdb_46063,O=C1CNC(C1)C1CO1,4.4066,0.93014,0.80369,2.7441,72.23,-0.2265,-0.0215,0.205,1380.3818,0.147849,-439.074211,-439.065926,-439.064982,-439.108059,30.608,-1743.284635427,-1754.083437808,-1764.159349821,-1621.3910121771
gdb_1505,CCNC(=N)C=O,7.86064,1.27549,1.11564,3.8249,61.31,-0.2373,-0.0671,0.1702,1025.2984,0.123944,-341.84973,-341.841583,-341.840639,-341.882735,27.725,-1398.188570913,-1406.407056286,-1414.705235302,-1300.653592025
gdb_37098,C1NC11C2OC2C11CN1,2.18357,2.04727,1.32214,1.7945,72.16,-0.2484,0.0413,0.2897,984.2617,0.136004,-417.892818,-417.88536,-417.884416,-417.924674,29.386,-1617.530576809,-1627.959776389,-1637.442692397,-1501.02035327
gdb_127262,Cn1cc(nn1)C(=O)N,4.5963,1.06207,0.86747,2.7075,70.18,-0.2493,-0.0161,0.2332,1270.0989,0.113672,-450.167792,-450.15923,-450.158285,-450.201739,29.987,-1492.870893887,-1500.828963025,-1509.125259514,-1390.427539601
gdb_133588,FC(F)(F)C1CC2CC12,3.09058,1.27564,1.1766,2.3374,60.6,-0.2694,0.0811,0.3505,1059.8482,0.121755,-532.233119,-532.225516,-532.224572,-532.265821,29.013,-1565.249664474,-1574.699322505,-1583.589242508,-1456.321632182
gdb_19989,C#CC1OC1C1CO1,3.99067,1.38344,1.13829,3.0211,64.15,-0.2653,0.0118,0.2772,1016.1816,0.10478,-382.449584,-382.441994,-382.44105,-382.482069,27.4,-1404.4630334041,-1412.143743564,-1419.848299066,-1311.205783369
gdb_91111,CC1OC2C3CCC1C23,2.67917,1.82731,1.48985,1.3925,80.1,-0.2287,0.0804,0.3091,988.3755,0.185607,-387.098551,-387.091242,-387.090298,-387.129985,30.357,-2043.49560868,-2057.5737730951,-2069.428673123,-1900.594866637
gdb_17323,OC1C2C3CC3C12O,2.7156,2.46528,1.71909,0.7999,63.96,-0.2069,0.0722,0.2791,801.6407,0.129304,-383.647632,-383.640322,-383.639378,-383.678548,28.972,-1528.397315922,-1538.0308340901,-1546.921381602,-1420.784542494
gdb_92666,OC1CC2OCOCC12,2.52176,1.74115,1.43916,2.706,70.43,-0.2489,0.0711,0.32,982.5075,0.161258,-460.147081,-460.139491,-460.138546,-460.179017,30.163,-1800.9395348381,-1813.063008718,-1823.731289227,-1671.212716741
gdb_102241,CCC(CC(C)=O)C#N,2.72231,0.90817,0.79472,4.9708,79.91,-0.2598,-0.024,0.2358,1546.2469,0.167893,-403.196591,-403.185868,-403.184924,-403.233704,37.054,-1956.4124196961,-1967.4590881321,-1978.720992155,-1823.4526752311
gdb_72927,OC12CCC1C1CC2O1,2.56571,1.98569,1.53901,1.6839,73.07,-0.2363,0.0795,0.3158,928.048,0.161448,-422.987312,-422.980426,-422.979482,-423.018085,29.399,-1837.35890218,-1849.9247699051,-1860.593677923,-1707.158314788
gdb_56815,CC(C#N)C1C(O)C1O,2.45102,1.25147,0.96852,4.3062,72.28,-0.2539,0.0331,0.287,1237.3006,0.146027,-439.072913,-439.06328,-439.062335,-439.107893,35.012,-1742.4701287451,-1752.4230489941,-1762.498333498,-1621.286845683
gdb_99958,CCC(C)(O)C(=O)C=O,2.11626,1.3544,1.06888,2.4847,72.44,-0.244,-0.083,0.161,1225.1475,0.153692,-460.17987,-460.168789,-460.167845,-460.216575,38.201,-1821.5149274391,-1831.4477674,-1842.1166754181,-1694.780699763
gdb_91933,CC1(O)C2CN2CC1O,2.13508,1.73986,1.5084,2.4209,73.56,-0.2298,0.0628,0.2927,1014.8834,0.170647,-440.262034,-440.253265,-440.252321,-440.29456,34.807,-1860.8026384201,-1873.0748319331,-1884.336735956,-1724.7084865
gdb_103895,CC1(CO)NC1CC=O,2.98781,0.85574,0.73916,4.8218,77.36,-0.2332,-0.0142,0.2191,1557.1384,0.16814,-440.266442,-440.255999,-440.255055,-440.302845,36.651,-1863.568698092,-1874.790441539,-1886.052345562,-1729.907398565
gdb_3981,CC(=NO)C#CC=O,6.49567,0.79547,0.71179,4.1003,76.59,-0.2568,-0.0857,0.1711,1464.6313,0.092065,-398.536399,-398.527448,-398.526503,-398.571419,29.331,-1310.336055895,-1316.273546053,-1323.384478041,-1225.046915142
gdb_92201,CC1CC2CC3CC1C23,2.89464,1.59407,1.32457,0.2414,87.4,-0.2624,0.075,0.3373,1082.9973,0.208984,-351.149689,-351.142064,-351.14112,-351.181451,31.894,-2211.9183967711,-2227.5760013391,-2240.616893377,-2056.10853958
gdb_18543,O=C1OC2C=CCC12,4.10644,2.07181,1.63884,4.244,61.38,-0.2695,-0.0117,0.2578,773.7062,0.109329,-382.578279,-382.572287,-382.571343,-382.608521,23.057,-1485.2203041591,-1493.903773701,-1501.608329203,-1390.555551437
gdb_27512,NC1=NC(=O)OC(=N)O1,2.13893,2.04095,1.0444,4.9597,60.91,-0.2838,-0.0346,0.2492,1027.5341,0.077976,-506.016184,-506.008525,-506.007581,-506.049036,27.39,-1273.6732150611,-1279.531639085,-1286.049575068,-1190.395240653
gdb_74483,CC1=CC2(CC2)OC1=N,3.27732,1.31512,1.021,3.1379,84.57,-0.2253,-0.0219,0.2034,1192.4992,0.147545,-401.971295,-401.963039,-401.962094,-402.004029,31.767,-1815.3797719461,-1826.1973995971,-1836.272684101,-1693.0431273421
gdb_81915,CC1C(O)C2CN2C1=O,2.17307,1.97846,1.26013,3.8776,71.1,-0.2457,-0.0049,0.2409,1022.7069,0.147843,-439.090586,-439.082308,-439.081363,-439.123394,31.622,-1753.560095302,-1764.363290246,-1774.43857475,-1631.0138626921
gdb_27985,c1c(oc(=O)n1C=O)O,3.87973,1.24763,0.94405,5.1521,59.28,-0.2278,-0.0365,0.1913,1111.3781,0.07634,-509.821133,-509.813298,-509.812354,-509.853823,27.687,-1312.152066941,-1317.90067689,-1324.418612873,-1229.132626241
gdb_71148,CC12CN3C(C13)C(=O)O2,2.90126,1.81864,1.38489,4.058,68.06,-0.2621,-0.0081,0.254,937.5379,0.12509,-437.881511,-437.874564,-437.87362,-437.912614,27.704,-1622.706271041,-1632.5675749761,-1641.457494979,-1512.4610973581
gdb_93546,CC1COC(=O)CC=C1,2.52555,1.47193,1.14637,4.1885,77.31,-0.2501,0.0034,0.2535,1130.9269,0.16032,-423.06972,-423.061398,-423.060454,-423.102707,31.815,-1889.0706638521,-1900.735428653,-1911.404336671,-1760.259381386
gdb_28889,Cc1cccc(c1O)O,2.31132,1.80517,1.02003,2.6431,79.14,-0.2036,0.0107,0.2143,1126.0329,0.136186,-421.904552,-421.896037,-421.895093,-421.937283,32.561,-1785.7688772541,-1795.53542733,-1805.018343338,-1670.167914256
gdb_133543,FC(F)(F)C1(CN1)C#C,2.21947,1.62935,1.22351,1.2166,57.2,-0.2679,0.0203,0.2882,996.4579,0.08435,-547.049057,-547.040852,-547.039908,-547.082289,30.143,-1301.487551486,-1307.893163358,-1315.004095346,-1212.640434703
gdb_53462,CC#CCC#CCC#N,5.01855,0.48266,0.46571,4.2635,85.92,-0.2551,0.017,0.2721,2301.9751,0.121489,-363.570829,-363.560271,-363.559327,-363.610987,34.391,-1701.1022254291,-1708.6988493831,-1717.588769386,-1597.0511930851
gdb_115611,CC1CC11COC1CO,2.87811,1.0564,0.95852,2.7883,78.8,-0.2431,0.0599,0.303,1343.4813,0.181535,-424.189013,-424.179549,-424.178605,-424.223579,35.096,-1963.5854750751,-1976.3107300861,-1988.165630114,-1822.394067548
gdb_5082,Cc1c[nH]c(c1N)O,3.28718,1.97365,1.25091,0.599,67.43,-0.1728,0.0683,0.2411,940.7527,0.131393,-379.953215,-379.944968,-379.944024,-379.985305,30.879,-1559.27828883,-1568.3232035561,-1577.213751068,-1452.042020802
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_90677,CC(=O)N1C2CC(O)C12,3.30668,1.12803,0.98296,3.5282,73.93,-0.2424,0.0008,0.2432,1243.334,0.146174,-439.06523,-439.056376,-439.055431,-439.099409,32.519,-1737.648977098,-1748.090726858,-1758.166011362,-1615.963059327
gdb_31635,Cn1cc(oc1=O)OC,3.69498,1.15258,0.90967,3.7621,69.13,-0.1998,0.0364,0.2362,1257.6486,0.123339,-475.06326,-475.054286,-475.053342,-475.097674,31.182,-1600.0795515191,-1608.668267202,-1617.558187205,-1491.656036463
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_15456,N=C1OCC=C1C#N,3.89365,1.85144,1.26475,5.8223,65.29,-0.2708,-0.0756,0.1952,874.1134,0.085346,-377.555466,-377.54894,-377.547995,-377.586356,23.71,-1310.3724514171,-1316.943098156,-1323.461034139,-1229.125096133
gdb_86774,OC1CN(CC#C)C1=N,2.65898,1.11749,1.03906,2.678,75.94,-0.2365,0.0161,0.2527,1233.1022,0.13433,-417.950914,-417.94151,-417.940566,-417.986161,33.574,-1653.9863396731,-1663.194406739,-1672.677322747,-1539.603999153
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_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_69392,OC12CC1N(C=N)C2=N,3.32309,1.34877,1.05412,3.7238,74.31,-0.23,-0.0109,0.2191,1112.2949,0.124122,-434.02682,-434.018508,-434.017563,-434.059799,31.01,-1553.013866483,-1562.017993124,-1570.907285618,-1443.5857095181
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_42570,O=C1C2C3N2C1C31CO1,3.39653,1.6118,1.32798,3.3553,65.97,-0.2559,-0.0235,0.2323,931.6427,0.10094,-436.609128,-436.602591,-436.601647,-436.640116,25.619,-1452.126107008,-1460.4675841451,-1468.171512138,-1355.179731562
gdb_45904,C1C=CCNC=CC1=O,2.58226,1.52002,1.04246,5.5392,82.87,-0.2106,-0.0243,0.1863,1137.4666,0.150125,-401.967363,-401.959259,-401.958315,-402.000078,31.075,-1812.912406558,-1823.825415577,-1833.90132759,-1690.563839283
gdb_19232,CC1C2CN2C1C#C,2.99904,2.07326,1.56069,1.7393,73.22,-0.2339,0.0293,0.2632,871.9133,0.141498,-326.644736,-326.637019,-326.636075,-326.676426,29.536,-1650.9849641261,-1661.2522663841,-1670.735809901,-1537.376342203
gdb_44408,O=C1NC2C3OC12C=C3,3.83727,1.51712,1.49097,3.5156,67.04,-0.2517,-0.0392,0.2125,890.4132,0.100799,-436.550717,-436.544271,-436.543327,-436.581339,26.246,-1415.4726788091,-1423.871259265,-1431.575187258,-1318.296635069
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_83458,CC1C2CCC12NC=O,2.72391,1.33595,1.07956,3.4221,80.67,-0.2378,0.0277,0.2655,1187.7791,0.171161,-403.148536,-403.139631,-403.138687,-403.182343,33.54,-1926.257474701,-1938.4449544991,-1949.706858522,-1791.2231854821
gdb_10341,CCC(CO)C(C)=O,2.11448,1.60452,1.13269,2.1362,71.53,-0.2424,-0.013,0.2293,1157.273,0.173791,-386.161867,-386.151543,-386.150599,-386.198162,35.593,-1850.399166709,-1861.6955837271,-1872.958115259,-1719.4198406481
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_110697,CC1N=CN2C(CO)C12,2.659,1.34656,1.19507,1.2236,75.04,-0.2426,-0.0067,0.2359,1127.209,0.1602,-419.179976,-419.171467,-419.170523,-419.21309,32.17,-1797.382186317,-1808.928979426,-1819.597887444,-1668.290407328
gdb_98702,CCC(=O)C1OC1C#N,2.90256,1.07181,0.90305,5.6361,70.56,-0.2682,-0.0506,0.2175,1315.9647,0.121385,-437.885319,-437.87599,-437.875046,-437.920744,32.127,-1625.0958253131,-1633.46240281,-1642.352322813,-1517.562745528
gdb_78422,CC1C2C3C4CC3C4N12,3.62972,1.59401,1.44282,1.409,81.82,-0.2195,0.0836,0.3032,983.6168,0.173686,-365.931109,-365.92419,-365.923246,-365.962192,28.878,-1926.4959281211,-1939.9302683021,-1951.192172325,-1790.0083280581
gdb_39713,C1CC11C2C=CC3C2N13,3.34337,1.74994,1.55212,1.4145,79.96,-0.2252,0.002,0.2271,918.0981,0.149361,-364.745298,-364.73868,-364.737736,-364.775866,28.127,-1810.2404732361,-1822.0865881381,-1832.162500151,-1686.8006678101
gdb_113807,CC1CN1C1CC1CO,3.83174,0.84217,0.75467,1.7049,84.44,-0.2229,0.0828,0.3057,1574.185,0.192742,-404.293981,-404.283956,-404.283012,-404.329705,36.801,-2017.182901292,-2030.4446764981,-2042.892572531,-1869.980585054
gdb_10048,OCC(CC#C)C#C,3.39475,1.35785,1.00756,1.6608,72.99,-0.2556,0.0275,0.2831,1117.816,0.127386,-346.530365,-346.521318,-346.520374,-346.563975,32.951,-1591.4870707821,-1600.0312333261,-1608.921780838,-1485.8208302721
gdb_14456,CC12OC3C1COC23,3.49432,2.33494,1.97775,1.4223,63.54,-0.2326,0.0778,0.3104,746.1008,0.130805,-383.678074,-383.671675,-383.670731,-383.708299,25.457,-1547.4999449,-1557.705123767,-1566.595671279,-1439.453562753
gdb_7314,CN(CC=O)C(=O)N,3.97309,1.22286,1.01082,4.2698,63.07,-0.2395,-0.0288,0.2108,1126.1477,0.128749,-417.098122,-417.08893,-417.087985,-417.133104,31.263,-1513.53288273,-1521.984173942,-1530.874093945,-1407.855347058
gdb_111238,CCC1C2CN1CCO2,3.24778,1.2264,1.12118,0.2938,81.41,-0.2091,0.0804,0.2895,1214.5139,0.196332,-404.311242,-404.302939,-404.301995,-404.344034,32.736,-2028.014334141,-2042.356679845,-2054.804575878,-1878.9721615151
gdb_127049,CCOc1c(non1)C,3.23684,1.08456,0.8249,3.8605,71.64,-0.2597,-0.0269,0.2329,1377.4539,0.134409,-455.113826,-455.104799,-455.103855,-455.148406,31.629,-1619.5392331181,-1628.9832435681,-1638.4661595761,-1504.4823204231
gdb_38274,C1N2CC11OCOCC21,3.23147,1.72111,1.40812,0.91,70.84,-0.2449,0.0654,0.3104,942.4985,0.151005,-438.986805,-438.980353,-438.979409,-439.017351,27.148,-1688.436583773,-1700.385610151,-1710.461522164,-1564.470925805
gdb_102764,CC#CC(CO)NC=O,1.92704,1.01544,0.73691,3.6673,78.95,-0.249,0.0252,0.2743,1567.4947,0.145516,-439.081696,-439.071066,-439.070122,-439.119837,35.794,-1747.9815402921,-1757.308834068,-1767.3847460811,-1628.7818131791
gdb_111843,CC12CCCN1C2CO,2.16685,1.39761,1.11421,2.5271,81.74,-0.2187,0.0691,0.2877,1228.4954,0.194585,-404.327846,-404.318502,-404.317557,-404.362256,35.4,-2038.4334935771,-2052.1226024121,-2064.569870936,-1890.4066305131
gdb_66706,CC12C3C4C1C2(C#C)N34,2.80773,1.71887,1.29565,2.3613,80.57,-0.2193,0.013,0.2323,994.2438,0.122379,-363.460166,-363.45248,-363.451536,-363.492048,30.168,-1631.6601969621,-1641.0590267641,-1649.948946767,-1522.4159001341
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_21719,[NH3+]CC1=C([O-])NN=N1,3.75713,1.9373,1.31652,4.3705,59.62,-0.2172,0.0183,0.2355,871.7362,0.110231,-412.033866,-412.026991,-412.026047,-412.06496,25.766,-1312.679174501,-1320.8066710691,-1328.5112265711,-1217.5726554431
gdb_72484,CC12CCC(C1)OCC2,2.48485,1.69515,1.42258,1.3295,83.75,-0.2383,0.0754,0.3137,1057.5392,0.209139,-388.320916,-388.313122,-388.312178,-388.352403,32.952,-2182.6890275511,-2198.2399555891,-2211.280847627,-2026.4505817131
gdb_26514,CC12CC1C1=CN=CN21,3.77814,1.51822,1.24673,4.285,78.84,-0.2129,0.0182,0.2311,1014.5812,0.138017,-380.845458,-380.838294,-380.83735,-380.876912,28.192,-1724.4876033321,-1735.1019180671,-1744.584834075,-1607.9811448471
gdb_54131,CC(=O)C1(CC(=O)C1)O,3.28894,1.13117,0.99221,3.5001,69.76,-0.2497,-0.0302,0.2195,1211.2748,0.131617,-458.986984,-458.977588,-458.976644,-459.022043,34.188,-1700.8198463791,-1710.0329335171,-1719.5158495251,-1586.423700661
gdb_97491,CCC#CC#CCC=O,9.9856,0.39753,0.38675,3.0378,99.77,-0.2354,-0.0353,0.2,2731.4144,0.132567,-384.660381,-384.649909,-384.648965,-384.698518,34.864,-1769.225229978,-1777.7643724501,-1787.247288458,-1657.2726043061
gdb_24307,C1C2CNC3=C2N1C=N3,3.11668,2.2631,1.50273,3.0247,73.98,-0.1949,-0.0212,0.1737,847.4756,0.128031,-396.85913,-396.852779,-396.851835,-396.889637,25.654,-1584.462735036,-1594.6980343351,-1603.587954338,-1473.739399495
gdb_20537,CC(C)c1cnno1,4.50947,1.38882,1.38278,4.1087,66.85,-0.2678,-0.0334,0.2344,968.7739,0.129818,-379.91328,-379.905475,-379.904531,-379.94583,28.148,-1534.218716915,-1543.5409906191,-1552.431538131,-1427.2711030271
gdb_62677,CC1(C)C2C3CN3C12C,2.36947,1.70871,1.29166,1.5194,86.41,-0.2121,0.0695,0.2816,1104.0923,0.193079,-367.122779,-367.113735,-367.112791,-367.155637,36.09,-2046.427958237,-2060.3059472811,-2072.753843314,-1897.6832248771
gdb_11767,C#CC12CC(C1)OC2,4.69763,1.68134,1.54238,1.2238,70.81,-0.2442,0.0394,0.2836,852.4408,0.131371,-346.547281,-346.540668,-346.539724,-346.577738,26.734,-1602.102013026,-1612.173532476,-1621.064079988,-1494.4572366391
gdb_82946,CN1C2CC3NC3C12C,2.18354,1.78042,1.51478,2.3022,82.2,-0.2005,0.0728,0.2734,1036.431,0.183228,-383.217965,-383.20947,-383.208526,-383.250482,33.536,-1957.553858567,-1970.8871697991,-1982.742069827,-1814.972518605
gdb_24891,C#Cc1[nH]c(=O)ccn1,3.50828,1.29824,0.94758,2.6159,78.48,-0.2452,-0.0728,0.1724,1135.0897,0.090702,-415.642772,-415.635554,-415.63461,-415.674604,27.261,-1461.309701223,-1468.3352919871,-1475.446223975,-1371.526341012
gdb_58098,C[NH+](C)C(C)(C)C([O-])=O,2.17787,1.37123,1.22859,4.6798,77.87,-0.238,0.0211,0.2591,1188.1023,0.192112,-441.513557,-441.503191,-441.502247,-441.548032,39.071,-2018.2929647131,-2031.3401318411,-2043.788027874,-1870.050866062
gdb_45862,O=C1NC=NCC11CO1,2.60141,1.86592,1.21743,2.0125,67.32,-0.2573,-0.0342,0.2231,977.5447,0.114256,-453.965033,-453.957721,-453.956777,-453.997081,27.597,-1526.512906395,-1535.255989292,-1543.55291329,-1423.238102684
gdb_60760,CC(C=O)C(=O)NC=N,2.62146,1.16287,0.83219,3.196,74.1,-0.2456,-0.0541,0.1914,1347.2847,0.13387,-455.184359,-455.174596,-455.173652,-455.21986,33.61,-1663.799325415,-1672.781489241,-1682.264405249,-1549.320348509
gdb_49530,O=CC1C2OC1C21NC1,4.42791,1.07251,0.9617,3.1465,71.06,-0.2402,-0.0316,0.2086,1200.8573,0.123197,-437.774987,-437.767387,-437.766442,-437.807358,28.849,-1555.8615023251,-1565.313042883,-1574.202335377,-1446.4120100541
gdb_42556,O=C1C2C3C2C1C3C#C,4.42128,1.22347,1.08679,3.1167,75.52,-0.2418,-0.0048,0.237,1080.7283,0.111978,-383.419348,-383.412136,-383.411191,-383.451021,28.316,-1618.3174730951,-1627.1251894191,-1635.421485908,-1515.679591019
gdb_119698,OCCC12CN3CC1C23,4.48283,0.90953,0.89029,2.0841,78.34,-0.2211,0.0764,0.2975,1370.9075,0.171539,-403.061429,-403.053073,-403.052128,-403.094945,31.891,-1871.597048238,-1884.1290304771,-1895.390306991,-1736.3801539
gdb_69865,CC12CC1N1CC21C#N,2.68317,1.70723,1.20777,4.5529,77.26,-0.2432,-0.0035,0.2397,1031.5187,0.135504,-380.799792,-380.791858,-380.790914,-380.831946,30.868,-1695.8317773381,-1705.9629101431,-1715.445826151,-1579.7645751531
gdb_42019,C1CC2CCCCC2C1,2.93621,1.32942,0.98641,0.0719,91.93,-0.2807,0.0881,0.3687,1293.3584,0.234023,-352.402407,-352.394267,-352.393323,-352.435011,33.443,-2370.158596319,-2387.2701392401,-2401.497023288,-2201.506139934
gdb_19129,N#CC1(CC1)C1NC1,3.30242,1.75785,1.33889,3.7874,69.16,-0.2666,0.0326,0.2992,929.8657,0.131562,-342.758653,-342.751132,-342.750188,-342.790686,27.96,-1573.864735535,-1583.365849304,-1592.256396816,-1466.848723166
gdb_47433,O=C1CCOC1C1CC1,2.7764,1.34612,0.99136,1.6639,75.67,-0.2379,-0.0244,0.2135,1215.7378,0.159327,-423.032788,-423.024368,-423.023423,-423.066757,31.333,-1865.895501464,-1877.498770383,-1888.167050892,-1737.700432836
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_103896,CC1(CO)OC1CC=O,4.46583,0.73146,0.68977,1.7344,73.33,-0.2538,-0.0293,0.2245,1625.6592,0.155515,-460.150048,-460.139854,-460.13891,-460.186406,35.705,-1802.8013540411,-1813.2907944851,-1823.9597025031,-1675.849380742
gdb_44177,O=C1CC2C(CC12)C#C,4.96082,1.00606,0.91383,2.1924,79.32,-0.244,-0.0269,0.2171,1252.724,0.134672,-384.647303,-384.639183,-384.638239,-384.680607,30.971,-1761.0186672761,-1771.033710916,-1780.516626924,-1646.0332906071
gdb_97437,CN=COCC(N)C#N,3.91022,0.81579,0.702,5.2019,76.28,-0.2488,0.0023,0.2511,1571.5771,0.146793,-435.263475,-435.253441,-435.252497,-435.299527,34.904,-1701.1743889641,-1710.875050595,-1720.950962608,-1580.303605384
gdb_104006,COC1(C)CN2CC12C,2.51283,1.40503,1.25247,1.6285,82.01,-0.2251,0.0777,0.3028,1163.3628,0.192188,-404.301344,-404.291665,-404.290721,-404.335175,36.918,-2021.803250059,-2035.282143379,-2047.730039412,-1873.413059284
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_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_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_93812,CN1CCC(O)C(=O)C1,2.93681,1.27434,0.94424,3.2121,76.28,-0.2269,-0.0279,0.199,1255.8304,0.171327,-440.303072,-440.294359,-440.293415,-440.336239,33.434,-1886.554352762,-1898.861686779,-1910.123590802,-1750.862434111
gdb_114766,COC1CN2CC2C=C1,4.00556,1.10888,0.93872,1.4056,81.76,-0.2171,0.0105,0.2276,1286.8662,0.171757,-403.110363,-403.101973,-403.101029,-403.143539,32.019,-1902.303573644,-1914.814220577,-1926.0761246,-1766.873326246
gdb_93374,CC1NCC(=O)C2OC12,3.18943,1.4041,1.08229,3.7622,72.67,-0.2293,-0.0328,0.1965,1119.074,0.147932,-439.080196,-439.07209,-439.071146,-439.112941,30.958,-1747.040276792,-1757.951403284,-1768.027315297,-1624.454511115
gdb_59054,CC(O)C1=NCCCO1,3.13433,1.18673,0.95489,3.9888,77.02,-0.2503,0.0208,0.2711,1283.0778,0.171722,-440.310962,-440.302023,-440.301079,-440.344864,33.505,-1891.5053987721,-1903.6709157551,-1914.932819778,-1756.274699236
gdb_93892,CC1CCC(O)C2CC12,2.58527,1.42464,1.13151,1.3868,84.69,-0.2524,0.0721,0.3245,1193.052,0.207648,-388.297054,-388.288313,-388.287369,-388.329957,35.252,-2167.7154077931,-2182.6720848081,-2195.712976846,-2012.365514699
gdb_84091,CC1C=C(C)C(O)C1C,2.24944,1.43208,1.0805,1.4758,87.7,-0.2401,0.0201,0.2603,1258.0093,0.204896,-388.315626,-388.305534,-388.304589,-388.349966,38.408,-2179.3695049411,-2193.4784172971,-2206.518681826,-2024.9213422801
gdb_110993,COC1C2CC1(O)C=C2,2.70466,1.52493,1.25048,0.9605,76.29,-0.2223,0.0137,0.2359,1073.9425,0.1587,-422.978412,-422.970079,-422.969135,-423.011094,32.613,-1831.7740720801,-1843.431934282,-1854.1008423,-1702.771399369
gdb_24569,O1C=CC=CN=CN=C1,2.32421,2.05347,1.28515,1.7898,77.55,-0.2195,-0.0191,0.2004,960.4595,0.113976,-416.8018,-416.794461,-416.793517,-416.8336,27.664,-1560.7585825611,-1569.4853502241,-1577.782274222,-1457.58418029
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_30973,COC1=C(C)OC(=N)N1,2.52433,1.38435,0.93893,3.4279,74.29,-0.1874,0.0417,0.2291,1239.3506,0.134928,-455.160703,-455.151496,-455.150551,-455.19489,33.087,-1648.9549725111,-1658.286031341,-1667.76831984,-1533.6514487791
gdb_66932,CC12C3CC(N13)C2(C)O,2.22951,1.95438,1.49105,2.6347,77.9,-0.2351,0.0711,0.3062,998.4372,0.169847,-403.097041,-403.088376,-403.087432,-403.129451,34.147,-1893.943898746,-1906.281980704,-1917.543884727,-1758.0329794541
gdb_83761,CC1C2OCC3C2C13C,2.39297,1.82938,1.4113,1.7098,81.31,-0.2328,0.0873,0.3201,1033.3197,0.183331,-387.07255,-387.064321,-387.063377,-387.104821,32.581,-2027.179747171,-2040.680603306,-2052.535503334,-1884.804230161
gdb_11205,N=C1COC(O1)C=O,4.8291,1.44989,1.23602,1.0086,56.57,-0.2614,-0.0524,0.209,929.8581,0.094657,-435.74531,-435.738037,-435.737093,-435.778022,24.934,-1304.7537358311,-1311.743558582,-1318.855118079,-1217.760280634
gdb_19021,CC1C2C3OCC3N12,3.32497,2.36835,1.96647,0.1591,66.85,-0.2266,0.046,0.2726,762.1355,0.143435,-363.767943,-363.761398,-363.760453,-363.798214,26.246,-1591.6226127261,-1602.624728023,-1612.107644031,-1476.86753186
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_83597,CC1C2CCC2(C)C1=O,2.14963,1.62273,1.23222,2.7177,82.77,-0.2297,-0.0151,0.2146,1144.1671,0.181309,-387.096697,-387.087389,-387.086445,-387.130974,34.785,-2042.3322069941,-2055.1559809181,-2067.010880946,-1901.2154730381
gdb_124811,CC(O)C1=NOC=C1N,2.53709,1.49401,0.99088,2.5912,70.79,-0.2115,-0.0042,0.2073,1166.6575,0.136182,-455.133624,-455.124954,-455.12401,-455.166862,32.809,-1631.9626563,-1641.630687463,-1651.113603471,-1516.063626527
gdb_5808,CC(C)OC(C)(C)C,2.91494,1.35131,1.1949,1.0465,82.04,-0.2397,0.0738,0.3135,1201.3106,0.21929,-351.420082,-351.409289,-351.408345,-351.45529,40.227,-2148.422016079,-2162.978969861,-2176.613485413,-1990.274687863
gdb_66850,CC12C3C4CN1CC2N34,2.62222,2.08136,1.86351,0.6925,77.34,-0.2051,0.0719,0.277,874.8047,0.16181,-381.998548,-381.991831,-381.990886,-382.029112,28.358,-1820.2103362281,-1832.8822529741,-1843.550533483,-1689.7744329611
gdb_26637,Cc1c(c(c[nH]1)C#C)O,3.36578,1.27147,0.9282,2.1213,83.47,-0.1908,0.0125,0.2033,1214.0264,0.123192,-400.761391,-400.752287,-400.751343,-400.794945,33.841,-1684.0057427241,-1692.5141372551,-1701.404057258,-1575.554617272
gdb_105810,CCC12C3NC3C1N2C,2.49208,1.45839,1.24428,2.0718,82.86,-0.1978,0.0644,0.2622,1146.1052,0.181256,-383.160453,-383.151393,-383.150449,-383.194074,34.768,-1921.4645609591,-1934.443329606,-1946.298229634,-1779.575990933
gdb_12560,CC1CCCCCO1,2.94602,1.79747,1.23767,1.1593,78.11,-0.2412,0.0815,0.3227,1057.9928,0.202113,-350.219273,-350.21099,-350.210045,-350.251743,32.062,-2022.755181212,-2037.1100770961,-2049.557973129,-1876.260695126
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_23078,ON=C1CC2CNC2=C1,4.75796,1.06071,0.89898,2.7868,82.9,-0.1939,-0.0045,0.1894,1252.3239,0.137724,-417.943831,-417.936205,-417.935261,-417.97589,29.905,-1649.541693426,-1659.865471494,-1669.348387502,-1533.158854214
gdb_81959,CC1C(O)C2NC2C1O,2.12401,1.87894,1.32101,3.4644,73.07,-0.2469,0.0531,0.3,1040.3448,0.172525,-440.266141,-440.257736,-440.256792,-440.298953,33.361,-1863.379817883,-1875.880424672,-1887.142328695,-1727.465133537
gdb_97810,OCC#CC1CC1CO,2.65898,0.80679,0.67991,2.3176,82.16,-0.248,0.0231,0.2712,1674.5613,0.157869,-422.971738,-422.961588,-422.960644,-423.008616,35.818,-1827.5860770141,-1838.103755363,-1848.772663381,-1701.216432067
gdb_37872,O1C2C3OC4C=CC13C24,3.31973,2.26999,1.81242,1.3679,67.72,-0.2354,-0.0128,0.2226,765.6777,0.114453,-420.520855,-420.515432,-420.514488,-420.550227,24.036,-1545.338176395,-1555.267878811,-1563.564802809,-1441.000372438
gdb_133798,CCCC(O)C(F)(F)F,2.95651,0.8572,0.77653,1.8425,61.31,-0.2889,0.0699,0.3588,1498.1906,0.142131,-570.60397,-570.594014,-570.59307,-570.639694,35.336,-1660.9435319561,-1670.6931392891,-1680.7690513021,-1540.2848464181
gdb_129028,N=C1C=CC(=O)NN=C1,3.48436,1.35428,0.97523,1.5039,78.08,-0.2557,-0.0836,0.1721,1113.8768,0.103765,-432.878838,-432.871652,-432.870708,-432.911024,26.94,-1460.496449559,-1468.430045846,-1476.133973839,-1363.941639729
gdb_121781,COCCC(C#C)C#C,2.75546,0.79132,0.63732,1.1403,84.35,-0.2549,0.0325,0.2874,1742.5992,0.154865,-385.803675,-385.79292,-385.791975,-385.840335,37.753,-1858.80088471,-1868.9395476231,-1879.607828132,-1732.5504664731
gdb_66559,CC12C3C1C1C3CC21O,2.33453,2.19739,1.59422,1.067,78.04,-0.2234,0.0758,0.2991,926.3729,0.159402,-385.821583,-385.814126,-385.813182,-385.8528,30.951,-1870.038315882,-1882.2465034771,-1892.915411495,-1740.3723661581
gdb_14062,CC1N(C)C11COC1,3.3032,1.61427,1.44541,2.0851,71.91,-0.2268,0.0699,0.2967,972.7195,0.164186,-365.006267,-364.997741,-364.996797,-365.039113,31.063,-1740.830447728,-1752.3665731841,-1763.036108711,-1614.320240765
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_69125,CC12CC(=O)C(=O)C1O2,2.96209,1.47713,1.12903,4.9236,66.43,-0.2408,-0.0921,0.1486,1059.9779,0.110777,-457.781906,-457.773973,-457.773029,-457.814503,29.518,-1572.4741755911,-1580.828202908,-1589.1251269061,-1469.904064487
gdb_123584,C1C2CCC3=C2N1N=C3,3.00363,2.18825,1.45424,3.4445,77.01,-0.2232,-0.0256,0.1976,885.8525,0.139877,-380.808485,-380.802167,-380.801223,-380.839011,25.849,-1701.2867130751,-1712.4319004241,-1721.914816432,-1584.1979262381
gdb_125442,Cc1nc(no1)CCO,4.73717,0.80177,0.72085,2.9064,71.11,-0.2675,-0.019,0.2485,1548.9501,0.135354,-455.156729,-455.147572,-455.146628,-455.192022,31.626,-1646.461251745,-1655.8236860251,-1665.306602033,-1531.851752967
gdb_129939,c1c2c(coc2on1)N,3.50396,1.62977,1.11401,4.5887,65.13,-0.2117,-0.0074,0.2043,986.2289,0.091626,-452.724515,-452.717869,-452.716925,-452.755404,25.97,-1375.9283166471,-1383.31221505,-1390.423147038,-1285.297191777
gdb_57120,CC(C#CC#C)C(C)=O,3.46724,0.76303,0.67211,1.8885,91.61,-0.2394,-0.0278,0.2116,1646.2793,0.131511,-384.660993,-384.650612,-384.649667,-384.697778,36.4,-1769.6092654861,-1778.2055112771,-1787.687799776,-1656.8082476461
gdb_56203,C1C(CO1)NCC(=O)N,3.74065,0.88266,0.79509,4.9729,72.1,-0.2244,0.0227,0.247,1452.0218,0.158999,-456.338521,-456.328761,-456.327816,-456.374985,34.144,-1760.194747959,-1770.9558998,-1781.624180309,-1632.949100448
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_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_51206,O=CCC12NC3C1OC23,3.95915,1.1135,1.01061,1.8852,69.3,-0.2478,-0.0338,0.214,1161.1532,0.122634,-437.76938,-437.761767,-437.760823,-437.802559,28.286,-1552.3430593621,-1561.7864423031,-1570.676362306,-1443.400594363
gdb_72232,CC12CCN3CC1(O)C23,2.51496,1.92808,1.34529,0.316,77.89,-0.2147,0.0684,0.2831,1006.7657,0.172042,-403.109031,-403.101119,-403.100175,-403.140721,32.23,-1901.4677316561,-1914.278327891,-1925.540231914,-1765.105005884
gdb_51701,N=COC1COC(=O)O1,3.7757,1.02696,0.89144,4.9713,60.7,-0.291,-0.0032,0.2878,1252.6197,0.101104,-511.004323,-510.996435,-510.995491,-511.038283,27.148,-1426.7628207371,-1434.2552781971,-1441.9592061901,-1331.169354695
gdb_84977,CC1NC(=O)C(=C1)C#N,2.94897,1.27327,0.93803,7.3634,75.76,-0.2675,-0.0718,0.1957,1202.9523,0.113347,-416.875332,-416.867095,-416.866151,-416.908463,29.994,-1606.9005743491,-1615.06383893,-1623.360762928,-1504.561386557
gdb_47273,C1CNC(=O)C(=O)C1=O,2.32674,1.79328,1.04894,6.2619,63.8,-0.2459,-0.1109,0.135,1056.3318,0.101347,-473.873103,-473.865245,-473.864301,-473.906486,28.305,-1481.0969425201,-1488.6088527591,-1496.3127807521,-1385.397427457
gdb_47235,O=C1OCC=CC2CC12,2.41632,1.80492,1.24393,4.5145,74.08,-0.2485,-0.0164,0.2321,1017.0858,0.138015,-421.841088,-421.833688,-421.832744,-421.873017,28.838,-1745.9446460781,-1756.410868689,-1765.893784697,-1629.840420862
gdb_58806,CC(O)C12CC(C)C1N2,3.41423,1.02804,0.96635,2.2418,82.21,-0.2468,0.0695,0.3163,1356.7554,0.193201,-404.312764,-404.303031,-404.302087,-404.347138,36.912,-2028.9694028391,-2042.414410673,-2054.862306706,-1880.919949451
gdb_44108,O=C1NC2=CCC3C1C23,3.39936,1.67035,1.44412,3.0817,74.77,-0.2189,-0.0251,0.1938,916.9091,0.127089,-400.723245,-400.716892,-400.715948,-400.7538,26.329,-1660.06878441,-1670.3034562,-1679.193376203,-1549.735759467
gdb_18119,C1CC2OCC=C2C1,4.20775,1.9419,1.43696,1.7064,73.57,-0.2259,0.0171,0.2429,886.0225,0.156507,-347.817636,-347.810913,-347.809969,-347.848646,26.206,-1771.409588807,-1783.1891877551,-1793.265727277,-1650.740863125
gdb_57009,NC(C#N)C1CC=CC1,2.89273,1.21887,0.94015,2.8117,80.45,-0.2454,0.0183,0.2637,1251.282,0.161101,-382.09096,-382.082228,-382.081284,-382.12478,32.696,-1878.199697936,-1889.607184047,-1900.276092065,-1749.806963973
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_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_46462,O=C1OCC2(CN12)C#N,3.95342,1.25786,1.12785,3.666,63.24,-0.3028,-0.0262,0.2767,1032.5513,0.090263,-452.763328,-452.756224,-452.75528,-452.795191,26.067,-1400.2838234641,-1407.380322745,-1414.4912547331,-1310.26389236
gdb_6050,CC(O)C(C)(O)CO,3.00682,1.50926,1.2802,2.0802,66.58,-0.2581,0.0519,0.3101,1041.9134,0.174365,-423.275933,-423.26616,-423.265216,-423.309551,36.952,-1785.3007555401,-1796.942302508,-1808.20483404,-1652.385564214
gdb_7460,CC(O)C(O)C(C)O,3.04192,1.35588,1.18788,1.6233,67.29,-0.2436,0.0623,0.3058,1121.7297,0.174084,-423.277382,-423.267318,-423.266374,-423.311685,37.011,-1786.2100160811,-1797.66895793,-1808.931489462,-1653.7246684201
gdb_97628,CCC(C#C)C#CCO,2.95348,0.679,0.58009,1.4258,87.09,-0.2543,0.0266,0.2809,1925.3951,0.155771,-385.8204,-385.809427,-385.808483,-385.858359,38.116,-1869.2959727351,-1879.2978386861,-1889.966746704,-1743.8606886891
gdb_49337,N=C1OCC(=O)C1C=O,2.17191,1.73031,1.0042,3.7315,65.0,-0.2701,-0.0645,0.2056,1094.724,0.099171,-473.85539,-473.847136,-473.846191,-473.89023,28.481,-1469.9818756031,-1477.245292278,-1484.948592762,-1375.196641153
gdb_8917,CCC(O)C(N)C#N,3.62974,1.24893,0.98702,3.9344,68.88,-0.2699,0.0273,0.2972,1184.1433,0.152681,-381.128176,-381.118556,-381.117612,-381.162548,34.138,-1668.7252710651,-1678.685721422,-1688.762260944,-1549.550016803
gdb_18811,N=C1OC2C3CC1C23,4.3579,2.26911,1.88686,3.0649,64.89,-0.2458,0.0247,0.2705,724.4436,0.121872,-362.643645,-362.638025,-362.637081,-362.673179,23.106,-1513.967118958,-1523.772574592,-1532.070126099,-1412.120525731
gdb_106498,COC12CC(C1)CC2C,2.38954,1.60848,1.18846,1.0228,85.09,-0.2445,0.088,0.3324,1160.1254,0.20682,-388.280645,-388.271846,-388.270902,-388.313709,34.839,-2157.418612612,-2172.3388941051,-2185.379786143,-2002.1697484671
gdb_99848,CC(C)C(O)(CO)C#N,2.0807,1.41042,1.03797,2.7946,75.0,-0.2893,0.0209,0.3102,1236.9125,0.168477,-440.299284,-440.288825,-440.287881,-440.334282,38.477,-1884.1773486701,-1895.389051973,-1906.6509559961,-1749.634398998
gdb_54045,NC(=O)C(CC#C)C#N,2.50887,1.18125,0.83005,1.2399,72.02,-0.2688,-0.0005,0.2683,1306.7486,0.110633,-416.821436,-416.811879,-416.810935,-416.856776,33.805,-1573.080349285,-1580.415301986,-1588.712225984,-1472.127328874
gdb_60440,CC(O)CCOC(N)=O,4.63107,0.60265,0.55812,3.8058,72.87,-0.2618,0.0594,0.3212,1973.5231,0.168667,-477.470281,-477.459425,-477.458481,-477.508228,38.066,-1854.8036523801,-1865.765607101,-1877.027511124,-1721.855203077
gdb_41995,C1CC2OCCC=C2C1,3.22487,1.43496,1.06329,1.1165,84.84,-0.2316,0.0215,0.2531,1171.0302,0.1859,-387.116938,-387.109291,-387.108346,-387.149094,30.675,-2055.0336166631,-2068.899683036,-2080.753955555,-1912.585936118
gdb_44560,O=C1OC2C3OC3C2O1,3.72872,1.61456,1.53326,6.1614,56.49,-0.2864,0.0411,0.3276,854.2402,0.090365,-493.698486,-493.692452,-493.691508,-493.729137,23.448,-1383.7941419621,-1391.562075873,-1398.673007861,-1293.117836444
gdb_7303,CC(=O)C(O)CC=O,3.90772,1.15002,0.9377,2.6569,62.84,-0.2514,-0.0404,0.211,1185.7974,0.126561,-420.904218,-420.894998,-420.894054,-420.939373,31.255,-1552.7314874331,-1561.165835902,-1570.056383414,-1447.522700984
gdb_38387,C1CC2C1C21CC2NC12,4.18322,1.23585,1.19294,1.6016,83.12,-0.2226,0.0842,0.3068,1119.3508,0.172796,-365.928266,-365.920929,-365.919984,-365.959874,30.089,-1924.7119200341,-1937.8839614531,-1949.145237967,-1788.5537621961
gdb_19167,OCC1(CO1)C1CN1,4.10369,1.5152,1.29515,1.6043,63.32,-0.2501,0.0699,0.32,964.0368,0.142326,-400.94072,-400.932891,-400.931946,-400.972973,29.185,-1563.3658824561,-1573.561648688,-1583.044564696,-1449.5985007561
gdb_92952,CC1OC=NC1(C)C=O,2.10873,1.55301,1.42016,2.0794,72.15,-0.247,-0.0322,0.2147,1053.9603,0.14624,-439.116544,-439.107583,-439.106639,-439.150742,32.642,-1769.848973924,-1780.223580221,-1790.299492234,-1648.174978824
gdb_81886,CC1C(O)C2CC12C=O,3.05222,1.22964,1.03583,3.6378,77.12,-0.2445,-0.0258,0.2187,1191.4241,0.157555,-423.010638,-423.001505,-423.00056,-423.044352,33.92,-1851.996177114,-1863.152032116,-1873.820312625,-1723.641093691
gdb_18225,O=CC1CCC2CN12,3.96622,1.75808,1.45206,2.173,67.24,-0.2419,-0.026,0.2159,884.1812,0.143324,-363.853399,-363.846328,-363.845383,-363.885098,26.659,-1645.2470218301,-1655.9190673931,-1665.401983401,-1531.388023816
gdb_11375,CC1CN=C(CO)O1,5.08108,1.29999,1.1243,3.3932,65.38,-0.2536,0.0221,0.2757,1072.6959,0.142227,-401.021639,-401.013411,-401.012466,-401.054941,29.24,-1614.143283227,-1624.0886733681,-1633.571589376,-1501.034158468
gdb_19217,O=C1C(C#N)C2CN12,3.38628,2.01464,1.4934,3.86,58.94,-0.2767,-0.0414,0.2354,804.9713,0.084192,-377.505235,-377.498687,-377.497743,-377.53626,23.725,-1278.8520468381,-1285.408888379,-1291.927451871,-1197.689405269
gdb_86946,CC1CC(OC=O)C1O,2.71086,1.09008,1.01827,3.5587,72.86,-0.2672,0.0009,0.2681,1270.0667,0.157492,-460.173946,-460.164486,-460.163541,-460.209542,34.049,-1817.7975641231,-1828.747596173,-1839.4158766821,-1690.367428966
gdb_19154,CCC1(CO1)C1CN1,3.9744,1.49427,1.26694,2.1195,70.58,-0.2431,0.0855,0.3286,1025.469,0.16524,-365.016615,-365.008283,-365.007338,-365.049508,30.94,-1747.3239108601,-1758.9817730621,-1769.65068108,-1620.84319682
gdb_71937,CC12CC3CC(OC1)C23,2.69681,1.87444,1.42414,1.613,80.88,-0.2362,0.081,0.3172,997.2724,0.184531,-387.076848,-387.069342,-387.068398,-387.10842,30.835,-2029.876780853,-2043.8313259951,-2055.686226023,-1887.0626350521
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_66130,CC1(CCC2NC12)C=O,2.47141,1.55868,1.28641,2.4961,78.23,-0.244,-0.0224,0.2216,1074.04,0.171485,-403.15079,-403.142304,-403.14136,-403.183896,32.713,-1927.671879987,-1940.1222860561,-1951.384190079,-1792.1977069591
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_23296,ON=C1C2CC(O)C1O2,2.7012,1.39626,1.19969,2.1777,68.2,-0.2487,0.0067,0.2555,1066.4586,0.123853,-474.933664,-474.92575,-474.924806,-474.966123,30.286,-1518.7568951551,-1528.010770378,-1536.900690381,-1409.106600004
gdb_87597,CC1OC11C=CC2OC12,3.51333,1.31306,1.19355,0.8882,74.01,-0.2483,-0.0173,0.231,1084.9681,0.135263,-421.792392,-421.78476,-421.783816,-421.824413,29.721,-1715.3874678141,-1725.708108337,-1735.191024345,-1599.340973426
gdb_25380,c1c(n2c(n1)CC2)C=O,3.86896,1.28171,0.97473,5.5187,77.11,-0.2383,-0.0486,0.1897,1140.1542,0.114539,-416.823772,-416.816444,-416.8155,-416.85623,26.46,-1574.5462103091,-1583.2798805711,-1591.576804569,-1471.78470896
gdb_91151,CN1CC2C=CC(=O)C12,2.54066,1.74728,1.15407,3.6586,78.83,-0.2108,-0.0471,0.1637,1070.6395,0.14869,-401.951522,-401.943736,-401.942791,-401.983855,29.724,-1802.972036489,-1814.0845933701,-1824.159877874,-1680.383760776
gdb_14135,CC1OC11CC=CC1,4.50528,1.55365,1.34379,1.7389,72.78,-0.2424,0.0255,0.2678,966.7874,0.153474,-347.80529,-347.797687,-347.796743,-347.837292,28.975,-1763.6623626931,-1774.889753721,-1784.966293243,-1643.616125939
gdb_51198,N=COC12CC3C1NC23,3.74323,1.29185,1.08442,4.0989,75.21,-0.2407,0.0214,0.2621,1113.7303,0.13675,-417.902747,-417.895327,-417.894383,-417.935216,28.494,-1623.76111367,-1634.214158592,-1643.6970746,-1507.635553148
gdb_5309,CC(O)C1=CN=CN1,4.52991,1.53811,1.19804,2.4292,66.28,-0.2218,0.0251,0.2468,977.7573,0.132226,-379.960349,-379.952773,-379.951829,-379.992484,28.139,-1563.7549380361,-1573.220911301,-1582.111458813,-1456.546907913
gdb_18325,O=C1CCC2COC12,3.41371,2.18105,1.59892,3.8362,63.53,-0.2323,-0.0314,0.2008,813.2931,0.132064,-383.746046,-383.739404,-383.73846,-383.777127,25.162,-1590.152986648,-1600.2056808281,-1609.09622834,-1482.643752205
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_83445,CC1C2COC12CC#N,2.81683,1.2183,1.05896,5.0251,76.12,-0.25,0.0267,0.2767,1195.8452,0.146971,-401.922487,-401.913774,-401.91283,-401.956382,31.999,-1784.7523126741,-1795.283168712,-1805.359080725,-1663.144206019
gdb_12507,CC1=CCN=COC1,3.45058,1.92201,1.36199,2.3511,70.5,-0.2314,0.0014,0.2328,922.1224,0.143203,-363.864848,-363.857243,-363.856299,-363.896848,28.095,-1652.431372371,-1662.768328128,-1672.251871645,-1538.761254566
gdb_15982,CN=C1OCC11CN1,3.84509,1.63639,1.27218,1.0029,69.1,-0.2471,0.0158,0.2629,972.8501,0.130761,-379.88314,-379.875326,-379.874382,-379.915681,27.793,-1515.3055956551,-1524.622221778,-1533.51276929,-1408.352334186
gdb_120484,CCCC1OC(C)C1C,2.87542,0.86063,0.77402,1.5352,89.65,-0.2374,0.0829,0.3203,1666.1511,0.227371,-389.493018,-389.482179,-389.481235,-389.529753,39.58,-2290.3419615551,-2305.759230176,-2319.986114224,-2124.0257211771
gdb_93650,OC1COC(C#N)C1O,2.0608,1.69091,1.36729,4.0963,63.68,-0.2775,0.009,0.2865,1004.6302,0.124389,-475.023561,-475.014911,-475.013967,-475.057626,31.1,-1575.1680717281,-1583.960100327,-1592.85002033,-1466.5255560311
gdb_102096,OCC(C=O)C1(O)CC1,2.2239,1.31234,1.03031,2.4608,71.62,-0.2479,-0.0327,0.2152,1227.2542,0.156558,-460.147544,-460.137771,-460.136827,-460.182571,35.577,-1801.2300715051,-1811.983693238,-1822.652601256,-1673.442883727
gdb_120918,COCC1CC2C(O)C12,3.3025,0.96723,0.8744,1.382,79.46,-0.2424,0.0757,0.3181,1419.2744,0.181807,-424.175644,-424.166263,-424.165319,-424.21022,34.702,-1955.196307254,-1967.9736455121,-1979.82854554,-1814.011174817
gdb_120294,CC12CCC1C2CCO,3.11629,0.89468,0.80967,1.3942,86.49,-0.2412,0.081,0.3222,1535.3834,0.205164,-388.261535,-388.251669,-388.250725,-388.296606,36.956,-2145.426915622,-2159.6776450121,-2172.71853705,-1991.4374620401
gdb_29449,Cc1c[nH]c2c1cc[nH]2,3.27238,1.60102,1.08224,3.1268,81.46,-0.1744,0.051,0.2254,1082.3535,0.137925,-380.919684,-380.911277,-380.910333,-380.952982,31.189,-1771.0650863661,-1780.899407414,-1790.382323422,-1655.7157544771
gdb_131768,c1c(=O)c(non1)CO,2.69318,1.51658,0.97715,1.083,64.24,-0.2708,-0.1034,0.1674,1097.0143,0.087567,-489.814897,-489.807029,-489.806084,-489.847825,28.029,-1295.967982322,-1302.584437218,-1309.694741697,-1206.360324631
gdb_48074,O=CC(=O)C12CC1CO2,2.77828,1.49189,1.08997,2.8364,68.56,-0.2433,-0.0938,0.1495,1077.6204,0.110173,-457.72651,-457.718324,-457.71738,-457.760562,29.117,-1537.7126870271,-1545.907954567,-1554.204878565,-1436.055601518
gdb_49718,N=CN1C2CNC2C1=N,3.01473,1.46355,1.10928,5.1509,77.54,-0.2309,-0.0118,0.2191,1095.0111,0.138123,-414.146982,-414.139138,-414.138193,-414.179642,29.457,-1616.145664446,-1626.332018043,-1635.814306542,-1499.779767977
gdb_94136,CC1OCC1(C#C)C#N,1.93497,1.57897,1.23262,3.0578,75.2,-0.2746,-0.0023,0.2723,1098.2236,0.121964,-400.704182,-400.695114,-400.694169,-400.738139,32.764,-1648.1065803431,-1656.637565198,-1665.526857692,-1539.908341018
gdb_16022,C1CC12COCOC2,3.86691,1.83834,1.49257,1.7949,67.53,-0.259,0.0849,0.3439,885.3751,0.155974,-384.924997,-384.918127,-384.917183,-384.955839,27.158,-1702.1037297931,-1713.7904574091,-1723.8669969311,-1581.0735589271
gdb_66148,CC1(CCC2OC2)CC1,4.06538,0.70975,0.68413,1.6466,86.5,-0.2616,0.086,0.3476,1750.6024,0.204358,-388.261001,-388.251083,-388.250138,-388.296756,36.829,-2145.0918258161,-2159.3099247381,-2172.350189267,-1991.5315883901
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_61338,OC(CC#CC=O)C=O,7.35709,0.53688,0.51166,3.3769,74.85,-0.2681,-0.064,0.2041,1989.1877,0.10849,-457.741822,-457.731954,-457.731009,-457.778968,32.572,-1547.3211048351,-1554.460902237,-1562.757198726,-1447.605532172
gdb_99796,CCC(C)(C#N)C#CC,2.33987,0.95608,0.84298,4.105,88.58,-0.263,0.0217,0.2847,1527.9963,0.167715,-366.012227,-366.001027,-366.000083,-366.049891,38.785,-1977.398203183,-1988.1461773351,-1999.408081358,-1845.0402398491
gdb_87686,CC1CC11NC(C)C1=O,2.59537,1.25937,1.04501,2.4612,81.98,-0.2287,-0.0204,0.2083,1255.6877,0.169312,-403.139384,-403.129895,-403.128951,-403.17388,34.991,-1920.514512333,-1932.335526875,-1943.597430898,-1785.912576815
gdb_20870,CCCc1cnoc1,6.63177,1.00816,0.93271,3.3268,69.94,-0.2533,-0.008,0.2454,1251.878,0.142703,-363.865071,-363.857243,-363.856299,-363.898309,27.933,-1652.5713068781,-1662.768328128,-1672.251871645,-1539.678045215
gdb_84440,CC12CC(C1)C(O)C=C2,3.27213,1.37419,1.21374,1.7223,83.1,-0.2403,0.0082,0.2485,1114.1188,0.183767,-387.090385,-387.082232,-387.081287,-387.122324,33.493,-2038.3713701861,-2051.9199170051,-2063.774189524,-1895.7875201881
gdb_83722,OC1C2CCC2NC1=O,2.68789,1.65751,1.23037,3.5632,71.32,-0.2477,0.0217,0.2695,1031.2851,0.150158,-439.119692,-439.112068,-439.111124,-439.151892,29.945,-1771.8243722561,-1783.037958086,-1793.113870099,-1648.8966141741
gdb_92290,CC1OC2CC=CCC12,2.98589,1.42634,1.12221,1.5255,82.62,-0.2387,0.0203,0.259,1151.6264,0.184307,-387.091614,-387.083441,-387.082497,-387.12472,32.014,-2039.142578747,-2052.678575386,-2064.533475414,-1897.291031752
gdb_128586,COc1ccnoc1=O,2.8384,1.53288,1.00172,6.4164,68.78,-0.2513,-0.0689,0.1824,1104.22,0.100583,-473.817654,-473.809995,-473.809051,-473.850092,27.956,-1446.3021959791,-1453.938980509,-1461.642908502,-1350.0096849111
gdb_89597,CC1CC2(CC#N)OC12,4.27035,0.94473,0.89977,4.8715,76.31,-0.267,0.026,0.293,1338.2338,0.14655,-401.931599,-401.922887,-401.921943,-401.965491,32.177,-1790.4701746821,-1801.0016582291,-1811.077570242,-1668.8601855001
gdb_57127,[NH3+]C(C#CC#C)C([O-])=O,3.77028,0.76272,0.65785,4.9331,80.32,-0.2518,-0.0307,0.2211,1602.3302,0.099366,-436.655738,-436.646601,-436.645656,-436.690509,32.652,-1481.3743014981,-1488.0842552351,-1495.787555719,-1386.8017925991
gdb_132985,CN1C=NC(F)=NC1=N,3.41399,1.42149,1.0099,3.7669,67.37,-0.2424,-0.0552,0.1872,1076.215,0.10287,-474.203778,-474.196435,-474.195491,-474.235858,27.043,-1418.892602859,-1426.727052724,-1434.430980717,-1322.050393907
gdb_22770,CC1NC(C=O)C1=NO,2.164,1.38035,0.93599,2.9809,73.8,-0.2385,-0.033,0.2055,1248.3252,0.133408,-455.081614,-455.072215,-455.07127,-455.116461,33.428,-1599.3259132101,-1608.536490312,-1618.0187788111,-1484.436545418
gdb_68449,OC12CC(C1)CC=CC2,2.67129,1.65801,1.24202,1.2429,83.07,-0.2397,0.0319,0.2716,1070.6141,0.184439,-387.096949,-387.089096,-387.088152,-387.128588,32.634,-2042.490339262,-2056.2271387811,-2068.082038809,-1899.718236564
gdb_26249,Cc1ncc(o1)N(C)C,3.82654,1.10965,0.88705,2.5999,81.62,-0.1869,0.0256,0.2125,1338.2025,0.158756,-419.239625,-419.230192,-419.229248,-419.274077,33.731,-1834.812470658,-1845.779445451,-1856.448353469,-1706.560298711
gdb_13983,COCC12CC1CO2,5.29492,1.23372,1.13413,1.3479,68.86,-0.2306,0.0733,0.3039,1102.5841,0.152658,-384.879429,-384.871288,-384.870343,-384.912573,29.356,-1673.5093996811,-1684.398563358,-1694.474475371,-1553.923754533
gdb_5795,c1ccn(c1)C2CC2,5.89961,1.44587,1.2805,2.0297,75.05,-0.201,0.0444,0.2455,972.0397,0.144278,-326.740004,-326.733072,-326.732128,-326.771854,26.888,-1710.766491538,-1721.526388361,-1731.009931878,-1597.2582710551
gdb_7175,CC(CCO)CC=O,5.97607,0.75171,0.70098,3.1663,72.51,-0.2488,-0.0209,0.228,1574.0816,0.173922,-386.148286,-386.138128,-386.137184,-386.18446,34.782,-1841.87696698,-1853.277550492,-1864.540082024,-1710.82171233
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_107039,CCC12OC1C(C)C=C2,3.90311,1.11874,0.99696,1.6679,83.66,-0.2407,0.0048,0.2455,1294.1716,0.181847,-387.091591,-387.082596,-387.081652,-387.125121,34.471,-2039.12814604,-2052.1483302811,-2064.003230309,-1897.542662861
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_91600,CC1CC2OC1C(=N)O2,2.24549,2.04338,1.45891,2.6463,71.0,-0.263,0.021,0.284,960.8419,0.150106,-439.111954,-439.104665,-439.103721,-439.14358,28.999,-1766.9687076141,-1778.3925089591,-1788.4684209721,-1643.680759366
gdb_34527,C#CC1=CC2OC1C=C2,3.99171,1.32785,1.24852,1.5975,78.77,-0.2178,-0.042,0.1759,1016.552,0.11288,-383.429803,-383.422934,-383.42199,-383.46092,28.027,-1624.87807969,-1633.9010316011,-1642.197955599,-1521.89130261
gdb_91727,OC1CC2CC1NC2=O,2.53067,1.68227,1.50929,4.2324,70.42,-0.2318,0.0314,0.2632,960.0649,0.150976,-439.132111,-439.124847,-439.123903,-439.163586,29.457,-1779.6174065271,-1791.0568955971,-1801.13280761,-1656.2347044201
gdb_19220,O=C1C2CN2C1C#C,3.24384,2.07827,1.47506,2.0688,65.25,-0.245,-0.0321,0.2129,826.7906,0.094352,-361.390749,-361.383874,-361.382929,-361.421833,25.801,-1355.6152228081,-1362.856049159,-1369.966981147,-1268.1122303031
gdb_58447,CC(C)C1(CC(=O)C1)C,2.9667,1.01989,0.97091,3.0238,85.72,-0.238,-0.0157,0.2223,1368.7008,0.202834,-388.312968,-388.302811,-388.301867,-388.347755,38.869,-2177.7015860191,-2191.7697102901,-2204.810602328,-2023.5339198811
gdb_110137,OCC1C(CO)N1C=O,1.99123,1.18403,0.8023,2.3861,70.92,-0.2655,-0.0149,0.2505,1401.668,0.145764,-476.199569,-476.189653,-476.188709,-476.235449,34.394,-1685.2720558861,-1695.046763579,-1705.122675592,-1564.3975072521
gdb_115935,OCC1CC2OC2CO1,3.65136,1.14241,0.95686,2.3007,71.03,-0.2615,0.0773,0.3388,1230.6754,0.160346,-460.143181,-460.135097,-460.134153,-460.175976,31.124,-1798.4922497381,-1810.305734172,-1820.9746421901,-1669.3044618721
gdb_57287,CC(C)(C)C#CC1CC1,3.46015,0.69195,0.68655,0.2415,97.44,-0.2259,0.057,0.2828,1841.3947,0.203281,-351.129697,-351.118847,-351.117903,-351.167774,39.892,-2199.3732368431,-2213.0071248861,-2226.048016924,-2047.5260989871
gdb_121837,CCCCC(C)(C)OC,2.7505,0.73664,0.68677,1.077,93.37,-0.2453,0.0795,0.3249,1882.7642,0.248562,-390.699387,-390.687177,-390.686233,-390.737245,44.225,-2419.4977464621,-2435.8318057321,-2451.24468179,-2240.515236919
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_40981,C1CC2(OCC=C2)C=C1,3.89607,1.23223,1.22714,1.3747,83.56,-0.2285,0.0065,0.235,1112.3409,0.160789,-385.906498,-385.898878,-385.897934,-385.938921,29.854,-1923.323242617,-1935.4291462451,-1946.098054263,-1794.414068747
gdb_123023,CCCOCC1NC1C,5.45468,0.53203,0.50947,1.2879,88.36,-0.244,0.0806,0.3246,2278.8501,0.215684,-405.52082,-405.509746,-405.508802,-405.558431,38.964,-2159.1837954291,-2173.564419182,-2187.198307225,-1999.794626902
gdb_90647,CN1CC2C1C2(O)C#C,3.85851,1.09862,1.06303,2.9584,80.43,-0.2183,0.0352,0.2535,1207.4328,0.145591,-401.852034,-401.84335,-401.842406,-401.884902,33.72,-1740.542421097,-1751.091474896,-1761.167386909,-1618.289862699
gdb_38067,C1CC2(C1)C=CC1OC21,3.42686,1.43887,1.26535,1.8113,79.96,-0.2422,-0.0015,0.2407,1052.7199,0.160633,-385.863947,-385.856629,-385.855684,-385.895648,29.564,-1896.6221071581,-1908.9175185041,-1919.585799013,-1767.2598717901
gdb_81454,CC1C2CC1C1CC1O2,2.96714,1.53883,1.42604,1.3894,80.86,-0.2285,0.0869,0.3153,1037.5904,0.184735,-387.059143,-387.051694,-387.05075,-387.090441,31.266,-2018.7667340081,-2032.7570471631,-2044.611947191,-1875.7806507411
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_112031,OCC1C=CC2COC12,3.22171,1.30194,1.05804,0.5832,76.35,-0.2414,0.0185,0.2599,1159.5221,0.160583,-423.008016,-422.999924,-422.99898,-423.040934,30.717,-1850.3508485161,-1862.1599403871,-1872.828848405,-1721.4962679291
gdb_68336,OC12CC(C1)C2OC=N,3.49306,1.04402,0.94086,2.3906,75.42,-0.258,0.0196,0.2776,1285.0856,0.147319,-439.030096,-439.02172,-439.020776,-439.063898,31.508,-1715.6020758921,-1726.3437749541,-1736.419686967,-1593.6795872281
gdb_7854,CC1CN1CC(C)=O,4.29509,1.12542,1.01201,2.8691,72.77,-0.231,-0.0077,0.2233,1215.7447,0.162673,-365.051979,-365.042659,-365.041714,-365.087141,32.786,-1769.515139136,-1780.5530224461,-1791.221930464,-1644.458243017
gdb_128878,c1c(c2n(n1)CC2)C#N,3.63088,1.34473,0.99375,5.4901,76.42,-0.2568,-0.0131,0.2437,1109.2627,0.10417,-395.733114,-395.726137,-395.725193,-395.765013,25.631,-1505.729180806,-1513.794553983,-1521.498481976,-1409.2502995651
gdb_123876,c1nc([nH]n1)N2CCC2,5.12824,1.10867,0.94114,4.176,75.3,-0.2099,0.0333,0.2431,1216.9437,0.139653,-414.193167,-414.185547,-414.184603,-414.226019,27.831,-1645.127167611,-1655.454083224,-1664.936999232,-1528.88175287
gdb_15669,COC1CC=CC1C,3.23231,1.72882,1.25902,0.9802,76.4,-0.2379,0.0256,0.2635,1025.2707,0.176994,-349.008241,-348.999754,-348.998809,-349.041212,31.49,-1890.673321838,-1903.123100398,-1914.385004421,-1757.864179533
gdb_8364,COCC12CC(C1)O2,5.36283,1.20049,1.17869,1.3186,69.14,-0.2344,0.0722,0.3066,1092.7227,0.152581,-384.855947,-384.847987,-384.847043,-384.889135,28.929,-1658.7742333431,-1669.7769761491,-1679.853515671,-1539.2161985911
gdb_63585,CC1(C)CC11COCO1,3.04933,1.27991,1.09384,1.2882,78.88,-0.2405,0.082,0.3225,1200.5124,0.18158,-424.215617,-424.206396,-424.205452,-424.249713,34.582,-1980.2797245111,-1993.1574642091,-2005.012364237,-1838.7933877541
gdb_41482,C1OC23COCC2NC13,3.18466,1.69022,1.35667,1.0784,70.55,-0.2284,0.0646,0.293,965.6038,0.150038,-439.031553,-439.024574,-439.023629,-439.06288,27.907,-1716.516356505,-1728.13468564,-1738.2099701441,-1593.040783066
gdb_130313,C#CCc1conc1N,3.19977,1.24691,0.98073,3.1594,72.27,-0.2313,0.0013,0.2326,1161.9294,0.112581,-416.76809,-416.759876,-416.758932,-416.801127,30.83,-1539.605254171,-1547.782951459,-1556.079875457,-1437.207080533
gdb_106903,OCC12CC1C(=O)C2O,2.8481,1.24895,1.06122,1.9016,69.5,-0.2351,-0.0217,0.2133,1154.4213,0.134269,-458.93818,-458.929175,-458.928231,-458.972265,32.782,-1670.1948971431,-1679.6533403,-1689.136256308,-1555.1875576591
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_10142,COCC(C#C)C#C,2.852,1.35017,0.96163,1.3535,72.96,-0.2601,0.0346,0.2947,1196.3745,0.126495,-346.514658,-346.505286,-346.504341,-346.549018,32.84,-1581.630786919,-1589.971009038,-1598.860929041,-1476.435178159
gdb_11572,COC(C)CC1CC1,3.57993,1.10216,0.95101,1.0187,79.13,-0.2476,0.0871,0.3347,1330.2008,0.198624,-350.187691,-350.178012,-350.177068,-350.222586,34.995,-2002.937191974,-2016.416085294,-2028.864608836,-1857.964415213
gdb_110254,OCC1C2C(O)C1C2=O,2.49737,1.32505,0.97845,4.0965,69.2,-0.2381,0.0032,0.2413,1190.4141,0.134593,-458.901719,-458.893061,-458.892117,-458.936241,32.086,-1647.3152914941,-1656.991480274,-1666.474396282,-1532.5821734431
gdb_128144,CNc1cn[nH]c1NC,2.19362,1.44092,0.92526,2.7879,79.98,-0.1863,0.0462,0.2325,1293.7499,0.16124,-415.38406,-415.374592,-415.373648,-415.418975,33.918,-1764.571623234,-1775.516007703,-1786.184915721,-1636.249797788
gdb_133364,c1c(c(c(nn1)N)N)F,2.40245,1.83038,1.04217,4.3572,69.04,-0.2255,-0.024,0.2015,1039.2949,0.102655,-474.174006,-474.166529,-474.165585,-474.205667,29.075,-1400.210404911,-1407.96076857,-1415.664696563,-1303.105269688
gdb_110041,COC1C(C)OCC1=O,2.30384,1.52989,1.07677,1.2619,71.74,-0.2301,-0.0317,0.1984,1167.1236,0.157363,-460.16909,-460.159785,-460.15884,-460.20336,33.649,-1814.7503804191,-1825.797676364,-1836.465956873,-1686.488168328
gdb_52700,CC#CC(C)OC(N)=O,3.3185,0.75505,0.67231,2.5928,78.6,-0.2493,0.0388,0.288,1710.9633,0.144757,-439.112067,-439.101249,-439.100305,-439.150431,36.891,-1767.0396161311,-1776.248938215,-1786.324850228,-1647.9798235251
gdb_30367,OC1CCN2C=NC=C12,3.20319,1.57696,1.19051,2.7252,73.99,-0.2235,0.0238,0.2473,1025.0798,0.139931,-418.049259,-418.042014,-418.04107,-418.080999,27.966,-1715.698712278,-1726.261571275,-1735.744487283,-1599.1156976951
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_128827,COCc1cc(on1)N,5.0214,0.82206,0.72473,2.8724,73.42,-0.2151,0.0138,0.2289,1539.723,0.135488,-455.127767,-455.118752,-455.117808,-455.162291,32.214,-1628.2873360871,-1637.738876645,-1647.221792653,-1513.195282888
gdb_70565,CC12CC1CCC1CC21,2.33435,1.76663,1.26428,0.2626,88.26,-0.2347,0.0827,0.3174,1112.3143,0.208505,-351.149724,-351.141709,-351.140765,-351.18147,33.754,-2211.940359586,-2227.3532356441,-2240.394127682,-2056.120462251
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_35776,C#CC1CN2CC2CO1,3.77914,1.21565,1.0305,0.5127,78.36,-0.2241,0.0284,0.2525,1166.7298,0.148281,-401.875926,-401.868031,-401.867087,-401.908376,30.834,-1755.534866125,-1766.579024525,-1776.654936538,-1633.020008965
gdb_26017,c1cocc1NC(=O)N,5.10489,0.98169,0.82409,4.3481,69.0,-0.2037,0.02,0.2237,1304.5759,0.114176,-454.007059,-453.999041,-453.998096,-454.040082,30.06,-1552.884599629,-1561.184661172,-1569.480957661,-1450.221617193
gdb_114809,CCC1CC2CCC12O,2.60396,1.18656,1.05931,1.277,85.13,-0.2412,0.0767,0.3179,1302.6104,0.205167,-388.270775,-388.261227,-388.260282,-388.305251,36.551,-2151.2250987821,-2165.6753760341,-2178.715640563,-1996.8622773451
gdb_62153,OC(COC=O)CC#N,3.16074,0.74442,0.64128,4.5858,67.53,-0.2966,-0.0112,0.2854,1648.1695,0.121808,-475.048612,-475.038845,-475.037901,-475.084934,33.011,-1590.8877996871,-1598.978900733,-1607.868820736,-1483.661571803
gdb_57898,CC(O)C(=O)C1CN1C,3.0063,1.02062,0.96603,1.9315,77.96,-0.2399,-0.0398,0.2001,1337.8356,0.168601,-440.270484,-440.260606,-440.259662,-440.305584,36.114,-1866.1050894701,-1877.681375502,-1888.943279525,-1731.626145716
gdb_122271,CCOCC1(CC1)C=O,3.11348,0.83094,0.73709,3.4315,81.25,-0.2461,-0.0192,0.2269,1628.6247,0.179598,-424.221511,-424.211174,-424.21023,-424.258017,36.262,-1983.9782625571,-1996.1557022111,-2008.010602239,-1844.0042224901
gdb_84640,CN1C=CC2CC2C1=O,2.71278,1.72796,1.16383,2.9463,79.28,-0.206,0.0009,0.2069,1062.1189,0.149552,-401.98706,-401.979088,-401.978144,-402.019802,30.408,-1825.272451331,-1836.2682915381,-1846.344203551,-1702.9408267991
gdb_47632,N=C1OCCC=CC1=O,2.44746,1.70183,1.14389,5.5139,74.83,-0.2533,-0.0708,0.1825,1057.7777,0.12527,-437.905439,-437.897697,-437.896753,-437.93808,29.077,-1637.721306393,-1647.0837406731,-1655.973660676,-1528.441241552
gdb_60041,CC(C)CC1(C)CC1C,2.37581,0.96172,0.88034,0.1499,96.43,-0.2526,0.0809,0.3335,1576.198,0.249927,-353.562062,-353.550679,-353.549735,-353.598128,43.053,-2470.0009258001,-2486.8545625221,-2502.26743858,-2290.149943801
gdb_97560,CCC#CC(O)C#CC,2.74863,0.62424,0.53345,2.1109,90.42,-0.2437,0.0202,0.2639,2129.3428,0.155552,-385.834047,-385.822552,-385.821608,-385.874227,38.302,-1877.859588058,-1887.533894311,-1898.202802329,-1753.8180015011
gdb_25971,CC(=O)Oc1cnco1,5.01015,1.01739,0.97331,2.9215,64.08,-0.2434,-0.0124,0.231,1209.8119,0.100149,-473.878636,-473.870559,-473.869615,-473.912834,27.806,-1484.5689498171,-1491.943435585,-1499.647363578,-1389.380854589
gdb_22818,CC1OC=NCC1=NO,2.60896,1.40864,1.08586,1.785,72.5,-0.249,-0.0052,0.2439,1128.7952,0.136043,-455.116237,-455.107755,-455.106811,-455.14953,31.468,-1621.0521573171,-1630.838160172,-1640.32107618,-1505.1876405391
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_84283,CC1C=C2COC3C1C23,3.03413,1.63675,1.51461,1.0395,80.42,-0.2198,-0.0204,0.1994,972.1069,0.161166,-385.834058,-385.826965,-385.826021,-385.865279,29.198,-1877.8664906571,-1890.303091528,-1900.971999546,-1748.203050969
gdb_115082,CCN1CC=CCC1=O,2.63043,1.41897,1.00771,3.373,81.44,-0.2328,0.0152,0.248,1222.4762,0.172029,-403.199958,-403.191011,-403.190067,-403.234266,32.936,-1958.525242499,-1970.6863669191,-1981.948270942,-1823.805335289
gdb_117781,CCNC(C)(CO)C#N,2.46897,1.00089,0.88197,3.445,79.47,-0.2431,0.0239,0.2671,1449.8597,0.180432,-420.409148,-420.398224,-420.39728,-420.445178,39.168,-1940.8470589511,-1952.6555233131,-1964.510423341,-1800.214134434
gdb_848,Cc1nc(co1)O,7.13045,2.15289,1.6708,1.1474,52.27,-0.2136,0.0085,0.2221,701.6757,0.090513,-360.554015,-360.547651,-360.546706,-360.584384,22.795,-1225.238305387,-1231.909981075,-1238.428544567,-1146.15773868
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_51552,C1CC2(C1)CN2CC=O,4.84206,0.7897,0.75322,2.9893,81.12,-0.2405,-0.0227,0.2177,1543.6413,0.169189,-403.111896,-403.102759,-403.101815,-403.146943,33.233,-1903.265544941,-1915.307442651,-1926.569346674,-1769.009366882
gdb_85812,CC1C(O)CC1(N)C#N,2.66462,1.26345,1.14156,5.0115,76.2,-0.249,0.0308,0.2798,1157.88,0.158641,-419.202572,-419.193065,-419.192121,-419.236327,35.828,-1811.561379681,-1822.481918808,-1833.150826826,-1682.8718339611
gdb_73420,OC12CCC3C1C1C2N31,2.61398,2.30364,1.60206,1.2453,72.78,-0.2297,0.0639,0.2936,871.0666,0.14989,-401.889555,-401.882879,-401.881934,-401.920133,28.125,-1764.087186286,-1775.896278157,-1785.971562661,-1640.3976322781
gdb_59802,CC(C)N=C1CN=CN1,4.09658,0.89813,0.83689,3.0331,84.63,-0.2237,-0.0025,0.2212,1458.6135,0.170722,-399.358257,-399.348767,-399.347823,-399.393411,34.546,-1896.984179851,-1908.8039393751,-1920.065843398,-1762.4349550891
gdb_18934,OC1C2NC3C2NC13,3.69664,2.50196,2.01037,2.2977,62.66,-0.2181,0.0629,0.281,707.195,0.134799,-379.849473,-379.843962,-379.843017,-379.878763,23.651,-1494.179250152,-1504.941029502,-1513.830949505,-1385.185956924
gdb_2048,CC1(C)C2COC12,4.79475,2.37705,2.09727,1.6459,63.89,-0.2293,0.0827,0.312,705.0097,0.147821,-309.677276,-309.670313,-309.669369,-309.707558,26.755,-1587.180476515,-1597.9202930501,-1607.404464076,-1475.1820426861
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_59815,CC(C)N=COC(=O)N,4.5528,0.62221,0.62068,1.7575,78.72,-0.2566,0.0075,0.2642,1885.2356,0.156527,-456.400093,-456.389467,-456.388522,-456.436758,37.075,-1798.8317321071,-1809.049461154,-1819.717741663,-1671.712213905
gdb_79985,CC12C=CC(C1O)C2O,2.13574,1.70187,1.55272,2.5048,75.78,-0.2353,0.0044,0.2397,1003.8787,0.158729,-422.994878,-422.986494,-422.98555,-423.027039,33.612,-1842.1066352741,-1853.7324945171,-1864.401402535,-1712.7770303741
gdb_99296,CNC(=O)CCC1CO1,5.24094,0.61742,0.5782,1.7581,77.85,-0.2457,0.034,0.2796,1924.0367,0.169432,-440.297237,-440.286907,-440.285963,-440.334753,35.335,-1882.892837747,-1894.185489711,-1905.447393734,-1749.929955737
gdb_109993,CC1CN(C=O)C1CO,1.90425,1.43062,0.8815,5.1579,77.7,-0.2341,0.0316,0.2656,1333.357,0.170007,-440.291598,-440.281694,-440.28075,-440.327318,34.93,-1879.3543144961,-1890.9142852941,-1902.176189317,-1745.264426322
gdb_95561,CC1CCC=CCC1=O,2.32958,1.56503,1.04528,2.7178,83.81,-0.2269,-0.0114,0.2155,1198.8439,0.183392,-387.126775,-387.117942,-387.116998,-387.160238,33.888,-2061.2064226961,-2074.3282633951,-2086.183163423,-1919.5788964141
gdb_3552,CC1C2C3CN1C23,5.06664,2.91608,2.59939,1.5946,63.17,-0.2211,0.0927,0.3138,606.5433,0.138405,-288.561991,-288.55626,-288.555315,-288.591099,23.076,-1502.909782869,-1513.5341377481,-1522.42468526,-1396.808051113
gdb_88833,CC1OC1C1CCC1O,3.10841,1.06189,0.87929,2.4324,79.44,-0.2495,0.0703,0.3197,1379.4264,0.181275,-424.192419,-424.182951,-424.182007,-424.227198,35.181,-1965.722770729,-1978.445515704,-1990.300415732,-1824.665022619
gdb_90741,CC1NC2C1COC2=O,3.2226,1.36737,1.14417,5.1121,71.31,-0.2349,0.0091,0.2439,1101.1738,0.149439,-439.104272,-439.096368,-439.095424,-439.137363,29.761,-1762.148183476,-1773.186066786,-1783.261978799,-1639.779535913
gdb_11151,C1C=C(CC1=O)C#N,5.98426,1.28658,1.07288,2.7311,66.79,-0.2654,-0.0571,0.2083,1006.4012,0.095624,-361.512854,-361.505918,-361.504973,-361.5445,25.119,-1432.2372092531,-1439.4397575551,-1446.550689543,-1345.086876806
gdb_40076,C1CC11CC2CCC2O1,3.18925,1.41153,1.3459,1.3172,81.18,-0.2269,0.0808,0.3076,1073.6819,0.184087,-387.074827,-387.067086,-387.066142,-387.107354,31.318,-2028.6085851641,-2042.4156656911,-2054.270565719,-1886.3937104581
gdb_29824,Cn1cc(cnc1=O)O,3.27151,1.40347,0.98814,4.9118,72.76,-0.2126,-0.0576,0.155,1121.6202,0.113066,-453.999722,-453.991555,-453.990611,-454.032633,29.784,-1548.2805660961,-1556.487128798,-1564.784052796,-1445.547302652
gdb_63226,CC1(C)C=CCC1C=O,2.13492,1.5402,1.15993,2.7978,83.84,-0.238,-0.0191,0.2189,1165.6247,0.181129,-387.117126,-387.107803,-387.106859,-387.151298,35.345,-2055.151588355,-2067.9659496441,-2079.820849672,-1913.9689659541
gdb_23438,ON=C1CC2N=COC12,3.90985,1.23127,1.07225,1.2129,69.28,-0.2553,-0.0195,0.2359,1092.2384,0.113532,-453.896801,-453.889531,-453.888587,-453.929048,27.462,-1483.696712307,-1492.466150582,-1500.76307458,-1380.546782887
gdb_114440,OCC1CC2C3CC1C23,3.67409,1.21953,1.09272,1.1766,80.82,-0.249,0.0794,0.3284,1172.3841,0.185024,-387.064849,-387.057058,-387.056114,-387.097059,31.433,-2022.347300362,-2036.123005439,-2047.977905467,-1879.933505303
gdb_85246,CC1OC(=O)C2(O)CC12,2.75243,1.59416,1.16203,3.4117,68.41,-0.2594,0.0024,0.2618,1061.0601,0.135444,-458.997126,-458.988938,-458.987994,-459.029572,31.365,-1707.1840426571,-1717.1551606671,-1726.6380766751,-1591.148215922
gdb_31679,COc1[nH]cc(n1)C=O,3.38638,1.11828,0.84515,5.7455,72.27,-0.2251,-0.0331,0.192,1288.4486,0.113148,-453.990559,-453.982309,-453.981365,-454.023893,29.3,-1542.5307011291,-1550.6851805841,-1558.982104582,-1440.062873992
gdb_65195,OC1(CC1)C1CC1C=O,2.89762,1.08022,0.97571,2.6924,78.14,-0.2433,-0.0201,0.2232,1284.161,0.157353,-423.003278,-422.994233,-422.993289,-423.037587,34.108,-1847.3777108741,-1858.588786668,-1869.257694686,-1719.395995306
gdb_101102,CCC(O)C12CC(C1)C2,3.31134,1.04777,0.94272,1.3957,86.17,-0.2568,0.0711,0.3279,1374.5062,0.20572,-388.245912,-388.236581,-388.235636,-388.280205,35.948,-2135.623342515,-2150.20978922,-2163.250053749,-1981.145686931
gdb_102874,CN=COC(CO)C#N,2.70595,0.88754,0.73201,3.7374,74.21,-0.2729,-0.0023,0.2707,1562.367,0.13322,-455.136072,-455.1259,-455.124956,-455.172579,34.386,-1633.4987983321,-1642.224310977,-1651.707226985,-1519.65109548
gdb_101033,CCC1(CO1)C(C)CO,2.95169,0.95364,0.85952,2.7886,80.92,-0.2571,0.0669,0.324,1477.1908,0.203296,-425.405907,-425.395144,-425.3942,-425.441688,39.526,-2099.3457922071,-2113.0330185151,-2126.0739105531,-1945.545846343
gdb_67404,CC12C3CC1OC23C#N,2.72387,1.58471,1.29367,5.0417,74.54,-0.2514,-0.0049,0.2465,1013.5753,0.124148,-400.698048,-400.690437,-400.689493,-400.730075,29.103,-1644.257440137,-1653.702705605,-1662.592625608,-1534.8481084421
gdb_31822,Cc1ccc(cc1)NC,4.73976,0.96129,0.80904,1.5077,93.97,-0.1853,0.0116,0.1969,1454.6287,0.172206,-366.083376,-366.074244,-366.0733,-366.117862,34.017,-2022.044841024,-2034.0905037881,-2045.352407811,-1887.692654088
gdb_39735,C1CC11C2C3N2CC=C13,3.78653,1.57152,1.37523,1.013,83.03,-0.2088,-0.0474,0.1615,975.7727,0.147898,-364.663656,-364.656764,-364.65582,-364.694508,28.835,-1759.009383458,-1770.6835608941,-1780.759472907,-1635.7477905881
gdb_91595,CC1CC2CC(=O)C1O2,2.13331,2.02244,1.41886,2.6062,73.33,-0.232,-0.0193,0.2127,991.7901,0.160884,-423.061773,-423.05416,-423.053216,-423.093817,30.214,-1884.0838498291,-1896.1935185111,-1906.8624265291,-1754.6808263761
gdb_20999,Cn1cc(cn1)C#N,7.04793,1.30121,1.10608,5.3067,68.17,-0.259,-0.019,0.24,1001.9556,0.097678,-357.683842,-357.676739,-357.675795,-357.716136,24.646,-1378.6586083061,-1385.755735096,-1392.867294593,-1291.554711525
gdb_11142,O=C1CC(C=C1)C#C,5.27816,1.35634,1.17349,3.0388,70.13,-0.2435,-0.0521,0.1914,981.0909,0.106723,-345.403191,-345.396017,-345.395073,-345.434983,26.734,-1512.02686113,-1519.969242543,-1527.673798045,-1418.59077103
gdb_78905,OC1C2C3C4C1CC4N23,2.99425,1.97654,1.5848,1.7928,73.0,-0.2288,0.0589,0.2877,881.0184,0.150536,-401.887054,-401.880626,-401.879681,-401.917455,27.398,-1762.517786277,-1774.48250038,-1784.557784884,-1638.7171631761
gdb_90217,OC1CC23NC4C2NC134,3.06213,1.83413,1.62209,2.7211,72.29,-0.2147,0.0505,0.2652,877.9679,0.137314,-417.814974,-417.808334,-417.80739,-417.845591,27.936,-1568.682766213,-1579.6252681551,-1589.108184163,-1451.3950590231
gdb_24294,C1C2CN3C=CC=C3N12,3.93914,1.65894,1.27804,2.8392,78.8,-0.1893,0.0407,0.23,968.3092,0.139984,-380.877323,-380.870835,-380.869891,-380.908033,26.632,-1744.483177617,-1755.5216884361,-1765.004604444,-1627.509852436
gdb_38270,C1C2OC11COCCC21,3.10844,1.65695,1.35942,1.7325,74.94,-0.2369,0.0755,0.3125,983.6576,0.161557,-422.947999,-422.941198,-422.940254,-422.978836,28.611,-1812.689640863,-1825.308846853,-1835.977754871,-1682.5292140471
gdb_83621,OC1C2OCC22COC12,2.46418,1.92946,1.26371,1.5216,67.83,-0.2412,0.0462,0.2874,983.4281,0.136014,-458.879305,-458.871827,-458.870883,-458.911263,28.8,-1633.2503047681,-1643.666954168,-1653.149870176,-1516.908253641
gdb_3813,c1cn[nH]c1C#N,9.47943,2.00069,1.65202,2.1234,55.88,-0.2709,-0.0473,0.2236,670.21,0.070106,-318.390876,-318.385536,-318.384592,-318.420044,19.122,-1099.010477474,-1104.54761689,-1109.880815881,-1032.443067736
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_71034,CC12OC34COC(C13)C24,4.11227,1.61395,1.37566,1.4298,71.52,-0.2324,0.0672,0.2996,943.4255,0.135786,-421.707193,-421.700381,-421.699437,-421.737935,28.113,-1661.9243285231,-1672.759526426,-1682.242442434,-1545.0752501241
gdb_85453,CC1OC(=O)OC11CC1,2.59987,1.57926,1.15452,5.21,68.53,-0.276,0.0446,0.3206,1078.7712,0.135641,-459.006753,-458.99878,-458.997836,-459.039586,30.163,-1713.2250718001,-1723.331104245,-1732.814020253,-1597.432091048
gdb_54251,CC1(COC=N1)C(N)=O,2.64958,1.39538,1.3272,2.1165,68.68,-0.2401,0.0096,0.2497,1045.3399,0.136579,-455.200078,-455.191437,-455.190493,-455.233765,31.878,-1673.6631393861,-1683.34936831,-1692.832284318,-1558.045861154
gdb_47751,N=C1NCCOC1C#C,2.7542,1.47499,1.01055,3.7171,76.82,-0.2343,0.0207,0.2549,1149.5478,0.136668,-417.966861,-417.95857,-417.957626,-417.99989,31.589,-1663.993225696,-1673.899710279,-1683.382626287,-1548.219070214
gdb_78532,CC12OC1C1(O)C(O)C21,2.43576,1.6096,1.27327,1.9901,67.76,-0.232,0.0517,0.2837,1042.4694,0.133325,-458.87636,-458.868027,-458.867083,-458.908633,32.828,-1631.4022907631,-1641.282419968,-1650.765335976,-1515.2579049711
gdb_54172,[NH3+]C1(CC1C#C)C([O-])=O,3.17906,1.13451,0.99971,4.9563,72.27,-0.253,-0.0026,0.2504,1193.5034,0.123264,-437.876543,-437.867734,-437.86679,-437.910091,33.085,-1619.5888063291,-1628.2816885061,-1637.171608509,-1510.8778921511
gdb_89149,CC1CC2(C)C(C)OC12,2.16541,1.55578,1.23051,1.6495,85.51,-0.2356,0.0799,0.3154,1186.2649,0.204672,-388.27578,-388.266287,-388.265343,-388.309592,36.636,-2154.3657813271,-2168.8505715741,-2181.891463612,-1999.5862939141
gdb_126963,CCNC1=NOC(=N)O1,6.37211,0.82144,0.73627,4.2132,70.18,-0.229,0.0297,0.2587,1507.9745,0.124,-471.196294,-471.187665,-471.186721,-471.230402,30.878,-1522.6844739861,-1531.489052765,-1540.378972768,-1413.7087510101
gdb_104260,CCC1(O)COC1C#N,2.24331,1.32272,1.09591,4.8434,72.15,-0.2769,-0.0029,0.274,1189.7439,0.145403,-439.074764,-439.065138,-439.064194,-439.109607,34.297,-1743.6316479041,-1753.588960716,-1763.664872729,-1622.362396109
gdb_88830,CC1NC1C1OCC1C,2.94373,1.10318,0.886,1.4906,82.88,-0.2409,0.0693,0.3102,1393.7748,0.193885,-404.306601,-404.296913,-404.295968,-404.342368,35.374,-2025.102064872,-2038.5753106111,-2051.022579135,-1877.926731521
gdb_8709,CCC(C)(CC)CO,2.35945,1.56594,1.2321,1.3198,80.81,-0.2633,0.0684,0.3317,1155.6775,0.221202,-351.411872,-351.40113,-351.400186,-351.447047,39.51,-2143.2701671891,-2157.8591239301,-2171.493639482,-1985.1021311761
gdb_74987,CC1=CC2CCN2C1=O,3.03218,1.57566,1.14157,3.8759,79.15,-0.2392,-0.0265,0.2127,1086.6797,0.149268,-401.983204,-401.975325,-401.974381,-402.015694,29.797,-1822.8527766271,-1833.9069751711,-1843.982887184,-1700.3630198271
gdb_13774,CN(C)C1CC1C#N,3.49945,1.46881,1.2207,4.5207,73.84,-0.2152,0.0292,0.2443,1039.9296,0.15339,-343.963754,-343.955155,-343.95421,-343.996985,31.378,-1702.22483903,-1712.826603585,-1722.902515598,-1582.589620671
gdb_133239,Cn1ncc(=O)c(n1)F,3.12185,1.46774,1.0047,4.7014,67.58,-0.2469,-0.0642,0.1827,1077.5498,0.088828,-494.022832,-494.015181,-494.014236,-494.056076,27.078,-1317.61829784,-1324.370922189,-1331.481226668,-1228.244073497
gdb_129886,c1c([nH]c2n1cnn2)N,5.49502,1.31183,1.06222,7.3261,70.01,-0.2068,0.019,0.2258,1043.0857,0.104649,-429.061489,-429.054573,-429.053629,-429.092493,27.099,-1414.236486079,-1422.338882287,-1430.04281028,-1316.579770445
gdb_65323,CC1(NC1C#C)C1CN1,3.7987,1.02122,0.9227,0.6547,83.29,-0.2427,0.0262,0.2689,1309.2993,0.157889,-381.979895,-381.97067,-381.969726,-382.013692,34.922,-1808.505410851,-1819.603535025,-1830.272443043,-1680.098244181
gdb_45278,O=C1CC2CC3OCC123,2.83863,1.69455,1.25237,2.4377,72.71,-0.2438,-0.0293,0.2146,998.3655,0.136309,-421.788296,-421.78108,-421.780136,-421.820123,28.145,-1712.8171909501,-1723.398875217,-1732.8817912251,-1596.6489598161
gdb_124019,C1c2c(onn2)N=CN1,3.82337,1.69954,1.18523,6.7458,66.75,-0.2246,-0.0474,0.1772,933.3083,0.092722,-448.91751,-448.911144,-448.9102,-448.948471,24.099,-1336.159306263,-1343.718279677,-1350.829211665,-1245.213171875
gdb_94699,CC1OCC2(C)CC1O2,3.06503,1.45907,1.32585,1.2456,77.89,-0.232,0.0891,0.3211,1081.1568,0.182782,-424.222594,-424.214224,-424.21328,-424.254899,33.362,-1984.6578548041,-1998.0696046611,-2009.924504689,-1842.0476494281
gdb_125462,Cc1nc(no1)OC=O,7.17647,0.86128,0.78018,4.4358,62.6,-0.2905,-0.0425,0.248,1368.203,0.087888,-489.908492,-489.900363,-489.899419,-489.942624,27.251,-1354.6996871771,-1361.152362224,-1368.2632942121,-1265.847550322
gdb_25493,N=COC1=NC=NC=N1,5.76718,1.04258,0.88296,2.7907,69.54,-0.2801,-0.0638,0.2163,1210.9906,0.091643,-448.975523,-448.968351,-448.967407,-449.008152,25.059,-1372.56298588,-1379.61618704,-1386.727119028,-1282.663536504
gdb_5460,C#Cc1c(nc[nH]1)N,3.68991,1.94266,1.27421,2.0785,71.95,-0.1861,0.0013,0.1874,883.491,0.096879,-357.654283,-357.646997,-357.646053,-357.685456,27.604,-1360.110069775,-1367.092362418,-1374.203921915,-1272.302735405
gdb_14291,OC1C2CC(=O)OC12,3.777,1.89285,1.84274,3.9755,56.49,-0.2658,0.0121,0.278,766.283,0.107761,-419.696963,-419.690317,-419.689373,-419.727848,25.137,-1423.019729552,-1431.2921806991,-1438.996736201,-1328.5024414451
gdb_1707,C#CC1(CCC1)O,3.88642,2.40931,1.94777,1.1014,62.65,-0.2553,0.0316,0.2869,715.7321,0.12361,-308.47001,-308.462763,-308.461819,-308.50084,27.388,-1457.461816035,-1466.246314526,-1474.544493542,-1359.17821891
gdb_82741,CC12CC3C(CN13)C2O,2.27852,2.14428,1.58159,2.4927,77.9,-0.2237,0.0713,0.295,944.7942,0.1724,-403.097998,-403.090374,-403.08943,-403.1294,31.431,-1894.5444248591,-1907.5357436861,-1918.797647709,-1758.0009764951
gdb_72651,CC12CCC1(C)OCC2,1.92865,1.8447,1.55697,1.2977,84.18,-0.2379,0.0791,0.3171,1068.8986,0.206035,-388.30436,-388.295498,-388.294554,-388.337217,35.53,-2172.299988547,-2187.1807369731,-2200.221629011,-2016.9212300391
gdb_21550,c1c(c2n(n1)CC2)N,4.04244,2.06699,1.39486,3.025,69.16,-0.1901,0.0367,0.2268,855.9498,0.121884,-358.81693,-358.809963,-358.809019,-358.848557,25.557,-1461.829906184,-1470.789479686,-1479.087031193,-1360.9364991281
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_98425,COC(=O)C1(C)CN1C,2.62452,1.27019,1.02677,1.293,77.91,-0.2295,0.0015,0.231,1257.2754,0.168443,-440.290688,-440.280567,-440.279623,-440.325749,36.332,-1878.7832813061,-1890.2070826511,-1901.468986674,-1744.279864701
gdb_65318,CC1(CC1C#N)C1CC1,3.47595,0.97752,0.95315,4.4028,84.76,-0.2656,0.0322,0.2979,1332.1601,0.170612,-366.00733,-365.998201,-365.997257,-366.041389,34.527,-1974.3252916101,-1986.3728369011,-1997.634740924,-1839.705158331
gdb_19288,CCC1C2NC2C1O,3.40159,1.73711,1.40735,2.6455,70.59,-0.2365,0.0734,0.3099,954.7739,0.166299,-365.018734,-365.010874,-365.00993,-365.050754,30.368,-1748.653602431,-1760.607648881,-1771.277184408,-1621.625073034
gdb_95594,CC1CCNC(=N)C1=O,2.24693,1.69865,1.01334,5.6123,78.62,-0.2325,-0.0441,0.1884,1175.0013,0.16058,-419.241122,-419.232393,-419.231448,-419.27484,32.82,-1835.7518516311,-1847.1605927601,-1857.828873269,-1707.039088078
gdb_107637,COC12CC1OCC2O,2.49892,1.56624,1.16496,1.7917,70.32,-0.2318,0.0601,0.2918,1098.8842,0.158375,-460.125552,-460.116776,-460.115832,-460.158769,33.215,-1787.4298935771,-1798.809141783,-1809.478049801,-1658.5069145091
gdb_29628,Cc1cccc(=O)n1C,2.31828,1.88153,1.05226,4.2031,83.54,-0.2057,-0.0313,0.1744,1118.5482,0.148784,-402.029068,-402.02067,-402.019726,-402.062228,31.608,-1851.632849403,-1862.361370776,-1872.437282789,-1729.563523633
gdb_50138,N=C1N(CC11CN1)C=O,3.89033,1.16327,0.96349,3.2802,74.34,-0.2596,-0.0342,0.2254,1187.3077,0.125099,-434.05478,-434.046635,-434.045691,-434.087933,29.522,-1570.559018123,-1579.667938767,-1588.55785877,-1461.240047724
gdb_33750,C#CC12CC(N1)C21CO1,2.50817,1.64369,1.26766,1.0195,76.88,-0.2469,0.0211,0.268,1022.7975,0.123409,-400.608718,-400.601135,-400.600191,-400.640617,29.892,-1588.202061167,-1597.6648968871,-1606.55481689,-1478.7124083201
gdb_68530,CC12CC(C=C1)C1OC21,2.60931,1.95941,1.67653,1.6697,77.56,-0.2365,0.0175,0.254,915.3,0.16073,-385.865653,-385.858702,-385.857758,-385.896341,29.636,-1897.6926375121,-1910.2183446611,-1920.887252679,-1767.6947355271
gdb_15371,COC1CC1OC=O,3.58869,1.32359,1.06901,3.8025,62.9,-0.258,0.0013,0.2593,1097.0964,0.12805,-420.859536,-420.85103,-420.850086,-420.89338,29.236,-1524.6931302951,-1533.57552019,-1542.466067702,-1418.6616795471
gdb_118199,C[NH+](CCO)CC([O-])=O,1.80841,1.42479,0.98736,4.6062,72.05,-0.2489,0.0098,0.2587,1277.7843,0.170058,-477.438031,-477.428246,-477.427302,-477.472998,35.609,-1834.5664871301,-1846.20050399,-1857.462408013,-1699.748061007
gdb_40559,C1CN=C(OC1)C2CC2,3.84456,1.10834,0.95319,1.6139,81.77,-0.2355,0.0293,0.2648,1294.964,0.17314,-403.159712,-403.151496,-403.150552,-403.193275,31.23,-1933.2705152851,-1945.8903487841,-1957.152252807,-1798.0831138701
gdb_68846,CC12CC1(C)N1CC1C2,2.33876,1.82261,1.39023,1.3976,85.1,-0.2137,0.0848,0.2985,1056.8691,0.194844,-367.194501,-367.18604,-367.185096,-367.226695,34.359,-2091.434158735,-2105.6779855261,-2118.125881559,-1942.2727593991
gdb_94114,CC1COC(CC=O)C1,5.08889,0.75449,0.69144,4.016,80.08,-0.2423,-0.0166,0.2257,1644.7661,0.181405,-424.248958,-424.239274,-424.23833,-424.28506,34.394,-2001.2015020801,-2013.7887051111,-2025.643605139,-1860.973948377
gdb_125400,Cc1conc(c1=O)O,2.46925,1.78898,1.04403,2.6239,68.11,-0.251,-0.0609,0.19,1063.7233,0.100462,-473.827347,-473.819544,-473.818599,-473.859762,28.923,-1452.384640716,-1459.93106395,-1467.634364434,-1356.077696941
gdb_59497,CC(O)C1CN1CC#N,3.83739,0.84335,0.74156,5.4412,77.31,-0.2534,0.0278,0.2812,1522.4113,0.157547,-419.181328,-419.171521,-419.170577,-419.216616,35.292,-1798.230578485,-1808.962864912,-1819.63177293,-1670.503004062
gdb_100028,CC(O)(CO)C1CC1O,3.02741,1.07885,1.00147,3.9822,74.18,-0.2517,0.0588,0.3105,1280.6011,0.180645,-461.338059,-461.328142,-461.327198,-461.372194,38.404,-1920.4373287261,-1932.8776946511,-1944.7325946791,-1778.719441148
gdb_34136,N#CC12CN3C1C=CC23,2.95644,1.72925,1.38277,2.3851,73.65,-0.2448,-0.0364,0.2084,930.3401,0.11467,-379.59896,-379.592448,-379.591504,-379.629824,26.155,-1570.150509764,-1579.396854879,-1587.693778877,-1466.644782741
gdb_95287,CC1CCC2OCC12C,2.03855,1.76675,1.35073,1.8208,84.12,-0.2409,0.0757,0.3166,1112.6319,0.206621,-388.301381,-388.292539,-388.291595,-388.334311,34.905,-2170.430639236,-2185.323937842,-2198.36482988,-2015.0976888851
gdb_109917,COC1C(C)C=CC1C,2.12888,1.50119,1.12449,0.982,87.09,-0.2381,0.0252,0.2633,1230.526,0.205179,-388.296371,-388.286474,-388.28553,-388.330774,37.085,-2167.2868191461,-2181.5180957571,-2194.558987795,-2012.8781895521
gdb_16750,O=CN1CC2OC2C1,4.79816,1.60254,1.41079,4.274,61.95,-0.2473,0.0238,0.2712,873.4306,0.120307,-399.810077,-399.80338,-399.802436,-399.841614,24.676,-1481.728844083,-1490.8578450151,-1499.155396522,-1380.883127711
gdb_21392,c1nc2[nH]ncn2n1,5.75921,2.39051,1.68932,1.6957,56.18,-0.2479,-0.015,0.2329,673.2954,0.077172,-389.769144,-389.764024,-389.76308,-389.79825,19.502,-1134.978038336,-1141.541154967,-1147.466722454,-1058.628390797
gdb_116555,CCN=C1C=CC(=O)O1,4.09743,0.96484,0.81645,2.5526,80.02,-0.2725,-0.0872,0.1853,1387.9563,0.124237,-437.94522,-437.936986,-437.936042,-437.979267,29.721,-1662.6842419221,-1671.737941774,-1680.627861777,-1554.286454735
gdb_22443,CNC(=[NH2+])C(CO)=N[O-],2.1517,1.25137,0.82318,6.7233,80.28,-0.1661,-0.0281,0.138,1374.4423,0.146277,-472.353931,-472.343767,-472.342823,-472.389224,36.3,-1621.260490305,-1630.8789482571,-1640.95486027,-1499.6574037221
gdb_121797,CC(O)(CCCO)C#C,3.3319,0.71214,0.67116,2.44,81.46,-0.2631,0.0372,0.3004,1736.2772,0.17811,-424.186084,-424.17479,-424.173846,-424.222711,40.763,-1961.7475012141,-1973.3244147551,-1985.179314783,-1821.8493897361
gdb_92721,CC1CN=C(N)N1C=O,2.37747,1.62208,1.07445,2.1905,75.82,-0.22,-0.0085,0.2115,1130.1932,0.149177,-435.32493,-435.316316,-435.315372,-435.358207,32.289,-1739.737954559,-1750.32967897,-1760.405590983,-1617.125833504
gdb_46656,O=C1NCC2C(C#N)N12,2.38004,1.76821,1.50777,5.3211,65.7,-0.2726,-0.0129,0.2597,916.474,0.102918,-432.889434,-432.882107,-432.881163,-432.92152,27.025,-1467.145534923,-1474.990652441,-1482.694580434,-1370.527974193
gdb_64381,CC1(C)CCNC1C#N,2.13216,1.59669,1.19646,4.8883,81.37,-0.2365,0.0302,0.2667,1142.3423,0.183192,-383.293043,-383.283603,-383.282659,-383.327154,35.691,-2004.665979269,-2017.4062944961,-2029.261194524,-1863.0848886531
gdb_119017,CCCC1(CC1)CC#N,1.79384,1.21141,0.83443,3.8905,86.19,-0.2866,0.0334,0.32,1481.0498,0.193286,-367.227261,-367.217128,-367.216184,-367.263185,37.042,-2111.9913535751,-2125.1859853181,-2137.633881351,-1965.1705628091
gdb_52105,N=COCC12CCC1O2,4.07786,0.93216,0.90936,3.9621,74.48,-0.2595,0.0251,0.2846,1343.7817,0.146843,-439.039123,-439.030509,-439.029565,-439.073494,31.256,-1721.2665996351,-1731.858951555,-1741.934863568,-1599.701163592
gdb_57696,CC(O)(CCC#N)C#C,3.14075,0.82484,0.75596,3.8991,78.87,-0.2804,0.019,0.2995,1519.9619,0.14412,-401.931535,-401.921238,-401.920294,-401.967014,37.246,-1790.4300141061,-1799.966895888,-1810.042807901,-1669.815881707
gdb_133164,CC1=C(F)NN=NC1=N,2.3361,1.86455,1.04354,3.6884,70.22,-0.2268,-0.0604,0.1664,1044.9316,0.100466,-474.129359,-474.121405,-474.12046,-474.162081,29.072,-1372.194010588,-1379.645052454,-1387.348352938,-1275.7546624141
gdb_67983,CC12OC(=O)C3C1NC23,3.18217,1.72912,1.29167,3.2391,68.29,-0.2442,-0.0053,0.2389,957.6543,0.125552,-437.859743,-437.852923,-437.851979,-437.890727,27.41,-1609.0466551291,-1618.987652707,-1627.87757271,-1498.726807875
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_121902,[NH3+]C(CCCO)C([O-])=O,3.91114,0.63458,0.56333,4.4338,71.82,-0.2507,0.0175,0.2681,1898.4057,0.170116,-477.45104,-477.440623,-477.439679,-477.487708,36.689,-1842.7297517111,-1853.9671828831,-1865.2290869061,-1708.9787183971
gdb_88031,CC1NC11CCC1C#C,2.28189,1.366,1.06468,0.9436,85.77,-0.2385,0.0395,0.278,1230.0034,0.169796,-365.948605,-365.939422,-365.938478,-365.982404,35.091,-1937.474825585,-1949.48848539,-1960.750389413,-1802.691539966
gdb_114100,CCC1CC2(O)COC12,3.12381,1.14985,0.98179,2.3142,78.23,-0.2402,0.0602,0.3004,1289.3295,0.18156,-424.193942,-424.184824,-424.18388,-424.227926,34.629,-1966.6784669361,-1979.6208400611,-1991.475740089,-1825.1218491711
gdb_84195,OC1C=C(NC1=N)C#N,3.77862,1.11465,0.88956,2.0959,72.92,-0.2444,-0.0637,0.1807,1212.5385,0.101649,-432.887457,-432.879426,-432.878481,-432.920263,29.684,-1465.90494963,-1473.3083008121,-1481.0116012961,-1369.73919538
gdb_11168,N=C1NC(CO1)C#N,4.05,1.61427,1.41383,3.6249,59.78,-0.2557,0.0009,0.2566,869.2326,0.097832,-394.806673,-394.799852,-394.798908,-394.838091,24.75,-1319.060313522,-1326.333770341,-1333.445329838,-1231.150695185
gdb_17333,CC12NC1CC1NC21,3.48293,2.15377,1.76305,2.6368,71.04,-0.2197,0.0712,0.2909,821.7036,0.15594,-343.938701,-343.931903,-343.930959,-343.969137,27.715,-1686.503856053,-1698.235764317,-1708.312303839,-1565.114750039
gdb_91412,CN1CC2CC(C2)C1=O,2.68092,1.71088,1.26489,3.6982,79.57,-0.2334,0.0344,0.2678,1052.7919,0.173841,-403.184659,-403.17677,-403.175825,-403.216937,30.721,-1948.924982308,-1961.75001125,-1973.011287764,-1812.931231828
gdb_35822,N#CC1NCC2COC12,2.47494,1.7442,1.29122,5.9107,70.65,-0.2522,0.019,0.2713,1000.9679,0.138788,-417.989549,-417.982016,-417.981072,-418.022388,28.248,-1678.230149888,-1688.612286293,-1698.095202301,-1562.336767696
gdb_74386,CC1=CC2(O)C3CC1C23,2.96546,1.60551,1.22492,1.3918,80.25,-0.2114,0.023,0.2344,1060.3042,0.159439,-385.861672,-385.853884,-385.85294,-385.89334,31.768,-1895.194524183,-1907.195006299,-1917.863914317,-1765.8115810181
gdb_15025,C1CC1C(C#N)C#N,2.52211,1.84265,1.12159,4.6023,65.99,-0.3265,-0.0082,0.3183,1007.9529,0.107213,-341.588612,-341.58085,-341.579905,-341.621275,27.378,-1467.50509758,-1475.077876192,-1482.781804185,-1374.255377653
gdb_75179,CC1=CCC(OC1)C#C,4.70648,0.97752,0.83789,1.5779,85.04,-0.2401,0.0197,0.2597,1380.8425,0.158109,-385.864822,-385.855903,-385.854959,-385.898222,33.869,-1897.1711775331,-1908.4619469701,-1919.130854988,-1768.875079956
gdb_109458,COC1C(=O)OC11CC1,2.39014,1.50141,1.02455,3.3994,69.64,-0.2532,-0.0021,0.2511,1171.1127,0.134088,-458.952784,-458.944098,-458.943154,-458.986568,31.385,-1679.3590385791,-1689.017657107,-1698.500573115,-1564.162818886
gdb_118742,CC1(CC(=O)C1)COC,2.83612,0.97939,0.85312,3.0024,80.16,-0.2392,-0.0171,0.222,1441.633,0.179274,-424.229064,-424.21906,-424.218115,-424.264598,36.494,-1988.7178380341,-2001.1042381851,-2012.958510704,-1848.1338592191
gdb_35471,C#CC1CC2OC2C=C1,3.91496,1.16308,0.97855,1.7918,78.99,-0.2483,-0.0069,0.2413,1188.4269,0.136138,-384.642086,-384.6343,-384.633355,-384.674492,30.385,-1757.7449528231,-1767.9695844691,-1777.451872968,-1642.196073072
gdb_43988,O=C1CC23COCC12O3,3.32771,1.56875,1.34369,2.2405,65.19,-0.2537,-0.0344,0.2193,945.2636,0.112684,-457.720547,-457.7136,-457.712656,-457.752008,26.785,-1533.9708508601,-1542.9436020511,-1551.240526049,-1430.687889532
gdb_17469,CC12CN3CC3C1O2,4.44592,1.97112,1.6923,1.3237,66.88,-0.2234,0.068,0.2914,813.2162,0.143105,-363.826137,-363.819437,-363.818493,-363.856543,26.799,-1628.139871472,-1639.044722874,-1648.528266391,-1513.469504321
gdb_20092,OC1C(O)C1C1CO1,3.46606,1.57045,1.41187,3.167,60.19,-0.2383,0.0456,0.2839,922.8131,0.129295,-420.814283,-420.806368,-420.805423,-420.846873,29.192,-1496.2964655181,-1505.549713232,-1514.439633235,-1389.478118484
gdb_49896,O=CC1OC(=O)CC=C1,2.36294,1.7128,1.33276,5.2868,67.27,-0.2578,-0.0494,0.2083,982.2513,0.11191,-457.806225,-457.79845,-457.797506,-457.839062,28.414,-1587.734566962,-1596.187740701,-1604.484664699,-1485.315058018
gdb_130278,c1c(noc1NC=O)N,5.85753,0.95609,0.82291,6.1181,69.95,-0.2268,-0.0202,0.2066,1300.9094,0.10169,-470.016906,-470.008838,-470.007894,-470.050454,29.254,-1410.459509408,-1417.839015248,-1425.542943241,-1314.503343164
gdb_90728,OC1CC2C1OC21CC1,4.31268,1.12429,1.0406,2.5585,75.25,-0.2249,0.0586,0.2835,1193.4488,0.158522,-422.968213,-422.960093,-422.959149,-423.001047,31.865,-1825.374107789,-1837.165629408,-1847.834537426,-1696.466816446
gdb_50027,O=CC1OC11CNC1=O,3.35383,1.06464,0.97476,4.0616,65.46,-0.2665,-0.0561,0.2105,1195.9596,0.099019,-473.816574,-473.808375,-473.80743,-473.850051,28.892,-1445.6244862591,-1452.922415929,-1460.625716413,-1349.9839570421
gdb_61460,CC(OC(C)=O)C1CO1,2.7882,1.08119,0.89425,1.1638,72.38,-0.2684,0.0126,0.281,1351.7072,0.156099,-460.180775,-460.170757,-460.169813,-460.21705,34.746,-1822.0828230841,-1832.682705112,-1843.35161313,-1695.078766538
gdb_42895,O=C1C2CN2C11CCC1,2.74153,1.64468,1.29049,2.1169,76.42,-0.2391,-0.0216,0.2175,1025.6852,0.148154,-401.910378,-401.902718,-401.901774,-401.942623,29.678,-1777.153806193,-1788.3454292081,-1798.421341221,-1654.5103096881
gdb_96063,OC1COCC1OC=N,3.08832,1.15558,0.93667,2.4014,69.97,-0.2566,0.0138,0.2704,1249.211,0.147746,-476.21147,-476.202661,-476.201717,-476.246199,31.701,-1692.7400404951,-1703.209400651,-1713.285312664,-1571.143229002
gdb_8741,CC(C#N)C(O)C#N,3.85785,1.3126,1.18328,2.0038,62.03,-0.3204,-0.0122,0.3082,1006.6372,0.105855,-378.740462,-378.73185,-378.730906,-378.773743,29.839,-1426.116486467,-1433.1552549201,-1440.859810422,-1332.99854343
gdb_74585,CC1=NC2C3N1CC23O,4.1243,1.4034,1.25996,1.2086,71.89,-0.218,0.0002,0.2183,1017.7699,0.136319,-417.956803,-417.949277,-417.948333,-417.988348,29.824,-1657.681740174,-1668.068269142,-1677.55118515,-1540.976361336
gdb_18967,OCC1C2C3CC2N13,5.8714,1.4553,1.41441,2.7092,68.41,-0.2393,0.0751,0.3144,918.5586,0.143325,-363.752432,-363.745757,-363.744812,-363.783367,26.193,-1581.8893206271,-1592.809859754,-1602.292775762,-1467.5509057371
gdb_79914,CC1C2C=C(C)C(O)C12,2.36182,1.53792,1.30784,1.3823,84.2,-0.2198,0.0176,0.2374,1113.2297,0.182085,-387.090112,-387.080912,-387.079968,-387.123454,35.323,-2038.200060229,-2051.0916051251,-2062.946505153,-1896.4966053581
gdb_92598,CC1CC2OCOC12C,2.16186,1.67751,1.4969,1.2767,77.13,-0.248,0.0763,0.3243,1053.7062,0.182535,-424.228651,-424.219997,-424.219053,-424.261599,33.477,-1988.4586768171,-2001.692214118,-2013.547114146,-1846.251959728
gdb_15297,O=CC1OC1CC#C,6.22178,0.98951,0.90555,2.0877,65.53,-0.2662,-0.0484,0.2178,1206.8357,0.1038,-382.485499,-382.477325,-382.476381,-382.518908,28.611,-1427.000019139,-1434.3142640431,-1442.018819545,-1334.3225874201
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_83519,CC1C2COC1C1OC21,2.78435,1.76598,1.58016,1.1685,72.48,-0.2459,0.0881,0.3339,938.7015,0.161684,-423.008306,-423.001333,-423.000389,-423.039268,28.852,-1850.5328261261,-1863.044100568,-1873.713008586,-1720.450837935
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_124653,CC(C)Oc1cn[nH]n1,4.37003,0.97074,0.87424,1.5133,74.28,-0.2288,0.0024,0.2311,1354.9922,0.148248,-435.273605,-435.264809,-435.263865,-435.307607,32.083,-1707.531055134,-1718.008572907,-1728.08448492,-1585.373878104
gdb_99836,[NH3+]C(CO)(C#C)C([O-])=O,1.84987,1.56362,1.25707,3.6388,66.71,-0.2576,-0.0072,0.2505,1088.8526,0.122647,-475.011739,-475.002344,-475.0014,-475.045973,34.555,-1567.7496603301,-1576.0741947241,-1584.9641147271,-1459.2131936541
gdb_27345,CC1=CC(=N)N=C(N)O1,2.06244,1.85012,0.98168,5.128,77.97,-0.219,-0.01,0.209,1159.7001,0.125667,-434.122077,-434.113856,-434.112912,-434.154704,31.186,-1612.788491296,-1621.849721256,-1630.739641259,-1503.1394511631
gdb_115949,CCC1COC2COC12,3.08912,1.26817,1.03861,0.7717,77.53,-0.2475,0.074,0.3215,1227.0743,0.183806,-424.217736,-424.209309,-424.208364,-424.251046,32.026,-1981.6094160821,-1994.9853979261,-2006.8396704451,-1839.629857251
gdb_33787,C#CC12CN(C1)CCO2,3.5425,1.41503,1.20876,0.5299,77.89,-0.2182,0.0357,0.2539,1055.3253,0.148487,-401.866789,-401.859202,-401.858258,-401.898502,30.578,-1749.801316392,-1761.038747564,-1771.114659577,-1626.823985099
gdb_3304,N#CC1CC2NC12,6.03927,2.15839,1.91046,5.5166,57.92,-0.2509,0.0291,0.28,671.3095,0.103559,-303.462115,-303.456254,-303.455309,-303.491814,21.876,-1291.975142555,-1299.851635523,-1306.96319502,-1205.992604357
gdb_41590,C1CC2C1C1COCC21,2.73251,1.709,1.62162,1.4597,80.01,-0.2423,0.0744,0.3167,969.1125,0.186136,-387.064973,-387.057913,-387.056969,-387.096442,29.234,-2022.4251114781,-2036.6595256341,-2048.514425662,-1879.5463322501
gdb_8715,CCC(CO)(CO)O,2.42123,1.65271,1.26431,1.4023,66.55,-0.2601,0.0469,0.3071,1054.1941,0.175141,-423.269521,-423.259787,-423.258843,-423.304729,35.862,-1781.2771678321,-1792.943187651,-1804.205719183,-1649.359715816
gdb_123305,C#Cc1cc(no1)C#N,7.05821,0.91209,0.80771,5.2161,75.85,-0.2776,-0.0799,0.1977,1276.3016,0.065564,-414.375656,-414.368381,-414.367437,-414.407695,26.292,-1294.034627093,-1299.2473443561,-1305.172284334,-1217.7521230171
gdb_30389,CN=C1C=CNC(O)=C1,3.78503,1.1168,0.86704,4.275,84.03,-0.1819,-0.0038,0.1781,1297.0886,0.13688,-418.04268,-418.034163,-418.033219,-418.075666,32.178,-1711.570330567,-1721.334998116,-1730.817914124,-1595.769192198
gdb_30804,Cc1nc(c(o1)CO)N,3.08661,1.20473,0.90616,1.8039,73.55,-0.1933,0.0096,0.2029,1272.145,0.136163,-455.181358,-455.172204,-455.17126,-455.215602,33.042,-1661.916170906,-1671.2804877131,-1680.763403721,-1546.648415187
gdb_73487,OC12CCC3CC1OC23,2.46893,2.18165,1.55375,1.3321,72.58,-0.2437,0.0837,0.3274,910.8356,0.162397,-423.015106,-423.008453,-423.007509,-423.045609,28.747,-1854.7998873261,-1867.5119646481,-1878.180872666,-1724.4298725041
gdb_88621,CC1CC1C1C2COC12,3.3986,1.07946,0.99332,1.6128,82.54,-0.229,0.0804,0.3094,1296.2805,0.182609,-387.027728,-387.019175,-387.018231,-387.06154,32.886,-1999.0535387731,-2012.3510819921,-2024.20598202,-1857.6450131321
gdb_128285,CNc1nn(c(=O)o1)C,3.65866,1.17786,0.90794,3.7123,69.58,-0.2064,0.0362,0.2426,1257.6463,0.124644,-471.24451,-471.235531,-471.234587,-471.27875,31.127,-1552.94044793,-1561.525398559,-1570.415318562,-1444.047556142
gdb_52855,CC#CC1(CC1)CC#C,1.83481,1.2168,0.82174,0.6757,90.38,-0.2296,0.0481,0.2777,1469.6775,0.155918,-348.686313,-348.67594,-348.674996,-348.723604,36.86,-1921.831026215,-1932.2100250751,-1942.878933093,-1796.2325898291
gdb_78108,CC1(O)CC2(O)C(O)C12,2.27098,1.6024,1.14834,1.4956,71.63,-0.2326,0.0689,0.3015,1109.7739,0.156563,-460.123294,-460.114045,-460.1131,-460.156278,36.397,-1786.0129782551,-1797.095414704,-1807.763695213,-1656.94378959
gdb_82103,OC1C2CN2C1C1CC1,2.87015,1.33362,1.07178,1.8416,79.05,-0.2298,0.064,0.2938,1183.594,0.171389,-403.078123,-403.069643,-403.068699,-403.111544,32.608,-1882.072683484,-1894.526854607,-1905.78875863,-1746.796175791
gdb_14206,CC12CC3CC1C23C,2.68969,2.35946,1.80632,0.4674,79.21,-0.2279,0.0937,0.3215,870.2627,0.177482,-311.833241,-311.825591,-311.824647,-311.864496,30.318,-1917.535099601,-1930.510730703,-1941.773262235,-1783.905175524
gdb_124785,CC(O)C1=NC=NN1C,2.64011,1.43492,1.04679,2.8295,73.46,-0.2581,0.0042,0.2623,1162.8911,0.148368,-435.295876,-435.286803,-435.285859,-435.330315,32.352,-1721.5063080731,-1731.8100058531,-1741.885917866,-1599.623352476
gdb_47613,O=C1OCCN2CCC12,2.34107,1.99435,1.2067,3.4255,71.53,-0.2218,0.0097,0.2314,1022.8077,0.150017,-439.097769,-439.090367,-439.089423,-439.129912,28.523,-1758.0674924491,-1769.420385277,-1779.49629729,-1635.103966354
gdb_3246,C1CC11CC2CC12,5.67677,2.3067,2.08729,0.2813,68.14,-0.2413,0.0996,0.3409,696.5879,0.149503,-272.536448,-272.530323,-272.529379,-272.566006,24.752,-1635.485491826,-1646.7517884121,-1656.235959438,-1523.288765153
gdb_58294,CC(C)C(C)CC1CC1,3.2105,0.79499,0.67368,0.0824,96.62,-0.2671,0.0865,0.3536,1801.5357,0.250679,-353.554708,-353.543495,-353.54255,-353.591581,42.037,-2465.386224614,-2482.3465378661,-2497.758786415,-2286.0416423781
gdb_94200,CC1COC1(C)C1CO1,2.78834,1.24655,1.14055,3.0894,77.83,-0.2424,0.0789,0.3213,1203.6945,0.180593,-424.190637,-424.181182,-424.180237,-424.225072,35.084,-1964.6045496911,-1977.335452283,-1989.189724802,-1823.330938485
gdb_87581,CC1OC11C2OC2C1O,2.69659,1.42517,1.22305,1.2933,67.95,-0.2442,0.0622,0.3064,1077.5381,0.133802,-458.894656,-458.886348,-458.885404,-458.92757,31.363,-1642.8831954271,-1652.779012357,-1662.261928365,-1527.141042904
gdb_116159,CCC1CCCC(O)C1,2.85393,0.97605,0.77244,1.4106,89.12,-0.2572,0.0799,0.3372,1565.9822,0.230281,-389.522702,-389.512931,-389.511987,-389.557059,37.992,-2308.968938711,-2325.0563869441,-2339.283270992,-2141.1604819311
gdb_127623,Cn1c2c(cn1)onn2,3.55692,1.70641,1.16167,2.9342,67.2,-0.2572,-0.0642,0.193,960.427,0.090747,-448.882507,-448.875484,-448.87454,-448.915589,25.154,-1314.194608736,-1321.341308737,-1328.452240725,-1224.579420937
gdb_61076,OC(C=O)C1CCCC1,3.24428,1.05308,0.96671,2.1159,78.69,-0.2701,-0.0362,0.234,1306.3618,0.182975,-424.253567,-424.244542,-424.243597,-424.288224,33.673,-2004.093691061,-2017.094422523,-2028.948695042,-1862.959386853
gdb_46042,N=C1OCC(O1)C1CC1,4.46016,0.99907,0.85165,4.5106,74.17,-0.2509,0.0575,0.3085,1341.3457,0.148938,-439.093791,-439.085753,-439.084808,-439.127217,29.971,-1755.571261647,-1766.525058751,-1776.600343255,-1633.412829599
gdb_79256,CC1C2C3CC1(C)CC23,2.29145,1.96034,1.48933,0.0477,87.23,-0.2581,0.0821,0.3402,1029.1275,0.208363,-351.181159,-351.173256,-351.172311,-351.212707,33.369,-2231.666105001,-2247.1492620671,-2260.189526596,-2075.7219608841
gdb_46936,N=C1OCC2OC3C2C13,2.99674,1.87053,1.42194,3.5798,69.64,-0.2414,0.0225,0.2638,910.592,0.12658,-437.853016,-437.846407,-437.845462,-437.884137,26.334,-1604.8254020861,-1614.8988040631,-1623.788096557,-1494.591523565
gdb_112119,CCC1C=CCOC1C,2.08323,1.4961,1.01332,0.986,87.79,-0.2408,0.023,0.2638,1291.0477,0.206115,-388.30601,-388.296605,-388.295661,-388.339976,36.093,-2173.3353783971,-2187.8753894361,-2200.916281474,-2018.6525273701
gdb_42253,O=C(C#C)C1OC1C#N,3.05113,1.1247,1.00404,5.921,67.84,-0.2894,-0.0919,0.1975,1161.5136,0.074501,-435.433168,-435.424725,-435.423781,-435.467381,29.102,-1342.0522432821,-1347.4205827771,-1353.93851876,-1260.500546133
gdb_86318,CC1CC(C)N1C(C)=O,1.93992,1.5858,0.99268,3.6661,84.16,-0.2318,0.0291,0.2609,1285.6605,0.192392,-404.38604,-404.375719,-404.374775,-404.421603,37.311,-2074.950752323,-2088.0267848651,-2100.474680898,-1927.6474071361
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_68221,OC12CC(C1)C1(CO1)C2,3.58072,1.31824,1.23337,2.3101,74.9,-0.2577,0.0731,0.3308,1069.4295,0.160021,-422.995062,-422.987589,-422.986645,-423.026542,30.953,-1842.2220969301,-1854.4196168721,-1865.08852489,-1712.465158401
gdb_85922,CC1(O)CC(O)C(=O)C1,2.76205,1.24813,1.05979,3.4591,71.23,-0.2493,-0.0277,0.2216,1194.1961,0.157188,-460.196312,-460.187136,-460.186192,-460.229972,35.264,-1831.8324304171,-1842.960675023,-1853.629583041,-1703.187437836
gdb_91971,CC1CC2CC2C1C#C,2.12718,1.75687,1.16924,0.7829,86.63,-0.2552,0.051,0.3062,1135.6314,0.182864,-349.922972,-349.914305,-349.913361,-349.955975,34.454,-2069.9940587321,-2083.2206934341,-2095.075593462,-1928.3339019821
gdb_101463,COC(C)C1COC=N1,3.25384,1.07727,0.87025,1.3574,76.07,-0.2463,0.0216,0.2679,1354.9591,0.170634,-440.291218,-440.281801,-440.280857,-440.326258,33.514,-1879.1158610761,-1890.9814287571,-1902.24333278,-1744.599266782
gdb_20479,C1OC1C1=NON=N1,6.75776,1.44946,1.29614,2.6859,52.64,-0.2974,-0.0822,0.2152,867.783,0.071686,-430.628643,-430.622425,-430.621481,-430.660217,21.488,-1071.011653403,-1076.8857651521,-1082.8113326391,-996.31486457
gdb_121560,CCCC#CCCCO,6.22198,0.38175,0.3736,1.2755,93.32,-0.2397,0.0632,0.3028,2970.6533,0.203257,-388.270203,-388.258404,-388.25746,-388.310365,40.195,-2150.866163634,-2163.9039181271,-2176.944810165,-2000.0713583711
gdb_43354,O=C1C=CC2OCC=C12,3.31052,1.60065,1.12837,2.1694,74.73,-0.2475,-0.0694,0.1781,1016.0175,0.114259,-420.64272,-420.635941,-420.634997,-420.674031,26.143,-1621.8095606801,-1630.888360892,-1639.18528489,-1518.6884966741
gdb_120191,CCCC1C2OC1C2C,3.67422,0.83659,0.76596,1.9005,86.9,-0.2335,0.0866,0.3201,1626.4821,0.204735,-388.228316,-388.218779,-388.217835,-388.263031,36.013,-2124.5816941511,-2139.0388740021,-2152.07976604,-1970.3688473651
gdb_97814,CCC#CC1CC2CN12,4.79816,0.71404,0.68816,1.7441,89.32,-0.2274,0.0377,0.2652,1734.4975,0.17073,-365.941585,-365.93234,-365.931396,-365.978059,33.596,-1933.069712405,-1945.0444666521,-1956.306370675,-1799.965013361
gdb_109031,OCC1=CC2CN2C1=O,3.03884,1.36295,1.01251,3.2855,71.86,-0.2487,-0.0471,0.2016,1140.1569,0.124599,-437.887135,-437.879161,-437.878217,-437.920027,29.484,-1626.2353816571,-1635.4522338491,-1644.342153852,-1517.1128215751
gdb_16191,O=C1C=CCC11CN1,3.26084,2.37588,1.53981,2.9631,68.06,-0.2457,-0.0529,0.1927,809.1605,0.120692,-362.674723,-362.668145,-362.667201,-362.70545,25.248,-1533.46884366,-1542.673145672,-1550.9706971789,-1432.37086867
gdb_24325,c1ccc2cocc2c1,3.9506,1.60953,1.14361,0.3088,82.62,-0.193,-0.0403,0.1527,993.5999,0.116607,-383.560624,-383.554543,-383.553599,-383.590845,25.28,-1706.9694345791,-1716.4868635821,-1724.78378758,-1603.420409435
gdb_22117,CC(CC(O)CO)=NO,3.75336,0.71624,0.65182,2.6261,75.97,-0.2352,0.0204,0.2556,1718.7129,0.16756,-477.378229,-477.367246,-477.366302,-477.415549,38.789,-1797.0401939121,-1807.92245499,-1819.1843590131,-1663.698296466
gdb_91866,OC1CN2CC2(C1)C=O,3.21768,1.25728,1.11196,3.591,72.62,-0.2389,-0.0239,0.215,1125.6883,0.147745,-439.075669,-439.06754,-439.066596,-439.108278,31.258,-1744.199543549,-1755.096237334,-1765.172149347,-1621.528436648
gdb_113234,OCC1CC1(O)C1CO1,2.99985,1.07238,0.95649,2.6274,72.16,-0.2485,0.0613,0.3098,1292.8584,0.157701,-460.113885,-460.104653,-460.103709,-460.148475,34.381,-1780.1087460741,-1791.201850176,-1801.870758194,-1652.047336863
gdb_104106,CC1(CO)COC(=N)O1,2.60673,1.34852,1.15803,3.6338,69.07,-0.2588,0.0492,0.308,1130.042,0.147352,-476.246484,-476.237741,-476.236797,-476.280005,32.666,-1714.7116406211,-1725.2224163711,-1735.2983283841,-1592.356798256
gdb_108774,CNC1=CC(=O)CNC1,2.69137,1.23982,0.8734,6.159,83.55,-0.2079,-0.0138,0.1941,1320.2671,0.160869,-419.232775,-419.223834,-419.22289,-419.266475,33.17,-1830.514034008,-1841.7897432291,-1852.458651247,-1701.789975293
gdb_1571,CCCC(C)CO,6.06909,1.09287,0.98659,1.2822,71.32,-0.2624,0.0787,0.3411,1233.9153,0.192959,-312.12682,-312.117231,-312.116287,-312.161168,33.726,-1868.588142583,-1881.2343314601,-1893.090486506,-1732.399236804
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_12220,CC1C(O)CC1C=O,2.84637,1.65784,1.41417,3.7992,68.38,-0.2394,-0.0163,0.2232,964.7875,0.152269,-384.935852,-384.92731,-384.926365,-384.968967,31.223,-1708.9153399881,-1719.552872556,-1729.628784569,-1589.311497079
gdb_114526,COC1CN2CC(O)C12,2.43469,1.51861,1.12201,0.5199,75.45,-0.2125,0.0527,0.2652,1153.0163,0.170234,-440.208518,-440.199512,-440.198568,-440.242769,33.21,-1827.2208667761,-1839.3443406561,-1850.606244679,-1692.209167881
gdb_63477,CC1(C)CC1(O)CC#C,3.23727,1.04606,0.9206,0.9904,85.39,-0.246,0.0448,0.2908,1357.68,0.178604,-387.049323,-387.038914,-387.03797,-387.084061,39.574,-2012.6045956281,-2024.737482143,-2036.592382171,-1871.7771433211
gdb_69774,CC12CC1C1CC1(C)O2,2.93922,1.44707,1.35934,1.0568,81.94,-0.2138,0.09,0.3038,1089.3532,0.181867,-387.077932,-387.069482,-387.068538,-387.110244,34.124,-2030.557000609,-2043.9191772551,-2055.774077283,-1888.2072114681
gdb_105027,CC(C=O)C1(CO)CO1,2.89304,1.07137,0.93798,1.3294,71.59,-0.2516,-0.0305,0.2211,1297.3537,0.156203,-460.143597,-460.133733,-460.132789,-460.179182,35.301,-1798.7532934821,-1809.4498118961,-1820.1187199141,-1671.3162557261
gdb_72131,CC12CC3OC1CC23C,2.11068,1.96259,1.71498,1.7741,81.62,-0.2334,0.0852,0.3186,980.1496,0.183092,-387.061847,-387.053925,-387.052981,-387.093521,32.531,-2020.4635183441,-2034.157019742,-2046.01191977,-1877.7133784611
gdb_39787,C1CC11C2CC1C21CC1,3.28578,1.44855,1.17726,0.0205,88.37,-0.2558,0.1055,0.3613,1121.7496,0.182971,-349.862121,-349.854408,-349.853464,-349.89382,32.128,-2031.809508573,-2045.6347868611,-2057.489686889,-1889.3310800871
gdb_1174,CCC(C)(C)C#C,3.78827,1.79974,1.69061,0.6494,72.99,-0.2571,0.0621,0.3192,877.146,0.168729,-273.761967,-273.753003,-273.752059,-273.794445,33.384,-1776.658074083,-1787.919978106,-1798.590141142,-1652.922711918
gdb_98745,COC(=O)C1CN1C=O,3.88201,0.98903,0.86562,4.7356,68.56,-0.2557,-0.0201,0.2356,1322.8217,0.122561,-475.041853,-475.03272,-475.031776,-475.076805,31.127,-1586.6464663561,-1595.135408108,-1604.025328111,-1478.560551142
gdb_129796,C1CNc2c1noc2N,3.25097,1.55231,1.076,3.2504,72.65,-0.1936,0.0121,0.2057,1070.5136,0.127558,-434.049215,-434.041861,-434.040916,-434.080863,28.687,-1567.066930538,-1576.672210801,-1585.561503295,-1456.803559094
gdb_79125,OC1C2C3C1N2CC3=O,4.027,1.35253,1.15238,3.1356,68.94,-0.2245,-0.0178,0.2068,1033.9745,0.125251,-437.831006,-437.824102,-437.823158,-437.862193,27.609,-1591.013928996,-1600.9022158181,-1609.792135821,-1480.821466069
gdb_110980,COC1C2CC1(C)N2C,3.01992,1.2094,1.03406,0.6412,84.39,-0.2108,0.0926,0.3034,1281.5484,0.192268,-404.266287,-404.256634,-404.25569,-404.30046,36.267,-1999.804667046,-2013.2998756001,-2025.747771633,-1851.629084349
gdb_76081,[NH3+]C1C(C#C)C1C([O-])=O,2.20793,1.43004,1.23631,6.3144,71.7,-0.249,0.0092,0.2582,1084.9201,0.12384,-437.869552,-437.860929,-437.859984,-437.90295,32.322,-1615.2018909101,-1624.0114897611,-1632.9007822551,-1506.3968503821
gdb_105532,CCC1(COC1)C1CO1,2.36187,1.39082,1.06444,1.7483,77.49,-0.249,0.0747,0.3237,1219.4411,0.181777,-424.177607,-424.168402,-424.167458,-424.212056,34.005,-1956.4281074211,-1969.3158872631,-1981.1707872911,-1815.163281341
gdb_8049,CC12CN(C1)C2C#N,3.43245,1.87942,1.51243,4.4866,69.73,-0.2526,0.0035,0.2561,870.5622,0.131318,-342.721952,-342.714827,-342.713883,-342.753136,27.153,-1550.834527726,-1560.5841350591,-1569.474682571,-1443.285760216
gdb_89547,CC1CC2(C1)CC(=O)C2,5.18827,0.84147,0.83449,3.0302,83.61,-0.2383,-0.0175,0.2207,1461.5464,0.180941,-387.09582,-387.08688,-387.085936,-387.130279,34.342,-2041.7818816011,-2054.8365788371,-2066.691478865,-1900.779354283
gdb_35020,N#CC1C2CCC12C#N,2.8527,1.32291,1.09846,3.5211,75.61,-0.298,-0.0167,0.2813,1097.9095,0.113796,-379.672293,-379.664553,-379.663609,-379.704745,28.725,-1616.1676272611,-1624.6433913241,-1632.940315322,-1513.65838453
gdb_45936,C1CC(=O)NC(=O)C1=O,2.86365,1.46093,0.99857,2.855,64.38,-0.2635,-0.0891,0.1745,1092.4123,0.101847,-473.910181,-473.902603,-473.901658,-473.942906,27.741,-1504.3637212221,-1512.051333981,-1519.754634465,-1408.251305237
gdb_104856,CCC1(CO)OCC1C,1.94464,1.51854,1.05254,2.4221,80.89,-0.2436,0.0712,0.3147,1266.7964,0.204526,-425.414094,-425.403844,-425.402899,-425.449322,38.117,-2104.48320839,-2118.492346815,-2131.532611344,-1950.336250049
gdb_10598,CN1CC1(C=O)C=O,2.99805,1.79629,1.35619,2.4099,64.04,-0.244,-0.0512,0.1929,921.5365,0.116019,-399.781971,-399.773747,-399.772803,-399.81458,28.999,-1464.092076129,-1472.2628708181,-1480.560422325,-1363.919049405
gdb_60956,CN(C=O)C1CC(=O)C1,3.74381,0.88616,0.81698,2.9285,74.29,-0.2422,-0.0344,0.2078,1412.9469,0.145673,-439.108969,-439.099674,-439.09873,-439.144665,32.919,-1765.095593249,-1775.26061154,-1785.336523553,-1644.361606631
gdb_97752,OCC#CC1C2CCN12,3.80651,0.81686,0.77,1.3578,81.67,-0.2299,0.0176,0.2476,1522.7245,0.147498,-401.859979,-401.851084,-401.85014,-401.895181,32.139,-1745.5279801021,-1755.9446295021,-1766.020541515,-1624.7400277101
gdb_81700,OC1C2CC=CCC1O2,2.08458,1.88216,1.74842,1.1995,75.42,-0.243,0.016,0.259,948.0129,0.161503,-423.021129,-423.013713,-423.012769,-423.052546,30.17,-1858.579374033,-1870.8126619881,-1881.481570006,-1728.7829024371
gdb_40878,C1CC2(O1)C1OC2C=C1,3.56161,1.58352,1.39018,1.3235,71.79,-0.24,-0.0007,0.2394,957.9953,0.136748,-421.75562,-421.748748,-421.747804,-421.786926,27.555,-1692.3127068661,-1703.110254229,-1712.593170237,-1575.817543543
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_128335,CNc1c(=O)cc[nH]n1,2.69506,1.57371,0.99974,3.7846,78.34,-0.1978,-0.0217,0.1761,1137.2042,0.126541,-434.104957,-434.096682,-434.095738,-434.138333,30.278,-1602.045537216,-1611.07288169,-1619.962801693,-1492.866501324
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_31140,Cc1c[nH]c(c1NC)C,1.84148,1.79653,0.97862,1.2548,87.42,-0.1805,0.0541,0.2347,1270.4341,0.182308,-383.307001,-383.296684,-383.295739,-383.342554,37.131,-2013.424749891,-2025.6147397251,-2037.469012244,-1872.748527253
gdb_97427,CN=COCC#CC#C,11.89615,0.44688,0.43354,2.8091,94.43,-0.2517,-0.0326,0.2191,2414.1662,0.120299,-400.677651,-400.667404,-400.66646,-400.716178,34.513,-1631.458139064,-1639.249290808,-1648.139210811,-1526.127615869
gdb_39741,C1OC11C2C3CN=C1N23,4.0892,1.59045,1.37213,2.8983,70.91,-0.2523,-0.0593,0.193,921.1265,0.113064,-416.669245,-416.662873,-416.661929,-416.6998,25.714,-1477.5791270661,-1486.9126959321,-1495.20961993,-1373.6234760901
gdb_86658,CC1=CC(O)CN1C=O,2.95993,1.23887,0.96343,1.5941,78.07,-0.2223,-0.0109,0.2114,1223.3263,0.147478,-439.124558,-439.115647,-439.114703,-439.158346,32.829,-1774.8778310501,-1785.2838127971,-1795.3597248101,-1652.94655726
gdb_34497,C1CC12C=C(CO2)C#N,4.65309,1.01432,0.89728,3.7104,82.52,-0.2343,-0.0501,0.1842,1266.3194,0.124399,-400.753478,-400.745579,-400.744635,-400.786407,29.475,-1679.040264007,-1688.3048068831,-1697.194726886,-1570.19694543
gdb_30008,OC1C=CC2=C1NC=C2,3.21745,1.60918,1.1235,1.382,77.37,-0.1868,-0.0112,0.1756,1035.6595,0.127213,-400.776342,-400.769191,-400.768246,-400.807772,28.568,-1693.3876297831,-1703.121549391,-1712.010841885,-1583.6036752151
gdb_119565,CC1OC2CC12CCO,2.95897,0.98064,0.84823,2.1213,78.52,-0.2296,0.0748,0.3043,1424.731,0.180898,-424.181049,-424.171453,-424.170509,-424.215826,35.567,-1958.587993399,-1971.2304172221,-1983.08531725,-1817.5289902711
gdb_7154,CCCC(C)C#CC,3.93739,0.79876,0.6927,0.0702,88.15,-0.2389,0.0644,0.3034,1715.73,0.197605,-313.061838,-313.050927,-313.049983,-313.100334,37.378,-2060.6391545601,-2073.3455843011,-2085.794107843,-1918.18206138
gdb_37689,C1C2C3C4C=CC2C1N34,3.25572,2.19147,1.75997,1.3422,78.92,-0.227,0.0102,0.2371,826.4445,0.152588,-364.782701,-364.777118,-364.776174,-364.812154,25.337,-1833.711192363,-1846.2067790801,-1856.282691093,-1709.5717144021
gdb_12235,CC1C(CO)NC1=O,3.42457,1.47708,1.1397,4.0965,65.28,-0.2434,0.038,0.2814,1044.2723,0.141463,-401.018045,-401.009383,-401.008439,-401.051596,30.858,-1611.888015881,-1621.5610671161,-1631.044610633,-1498.9351408631
gdb_85241,CC1OC(=N)C2(O)CC12,2.75494,1.58607,1.15361,2.6249,73.69,-0.2445,0.0183,0.2628,1081.4083,0.147621,-439.097028,-439.08874,-439.087796,-439.129478,32.313,-1757.6025082801,-1768.399428134,-1778.475340147,-1634.831627448
gdb_106164,OCC12C3CC1CC2C3,2.66217,1.46093,1.43647,1.4906,81.86,-0.2473,0.0707,0.3181,1061.7855,0.184018,-387.046928,-387.038907,-387.037962,-387.079349,31.897,-2011.101711573,-2024.73308958,-2036.587362099,-1868.8203209131
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_133462,c1coc(n1)C(F)(F)F,3.58349,1.26876,1.12081,2.9488,49.26,-0.2716,-0.0306,0.241,1006.6382,0.063353,-583.072142,-583.065147,-583.064203,-583.105363,24.643,-1179.640363902,-1185.0275286671,-1190.952468645,-1103.90128262
gdb_130477,c1cc2c(con2)nc1,4.00347,1.7136,1.19997,2.0522,73.77,-0.243,-0.0794,0.1637,927.0443,0.093189,-415.632356,-415.626656,-415.625712,-415.662367,22.923,-1454.7735674791,-1462.751716905,-1469.862648893,-1363.8475133791
gdb_21867,OC1=NC(=N)C=NN1,3.93476,2.0623,1.35311,3.7526,60.86,-0.2318,-0.0427,0.1891,819.9583,0.086768,-410.860459,-410.854115,-410.853171,-410.891067,23.827,-1204.207341252,-1210.890939611,-1217.409503103,-1122.166814592
gdb_112032,OCC1C=CC2OCC12,3.3924,1.21525,1.00946,2.044,75.71,-0.2404,0.0115,0.2519,1191.2621,0.16055,-423.004456,-422.996332,-422.995388,-423.037499,30.773,-1848.1169164761,-1859.9059280591,-1870.574836077,-1719.3407745141
gdb_52039,C(CN(C=O)C=O)C=O,3.65541,0.73252,0.64063,3.9422,69.01,-0.262,-0.0507,0.2114,1641.0001,0.120955,-475.060952,-475.051197,-475.050252,-475.097762,32.009,-1598.631260747,-1606.729891901,-1615.619184395,-1491.711257255
gdb_114560,OCC1CN2CC1(O)C2,2.64028,1.41698,1.1096,2.0404,74.01,-0.2246,0.0639,0.2885,1141.6357,0.172255,-440.237657,-440.229297,-440.228353,-440.270419,32.953,-1845.5058515271,-1858.034696221,-1869.2966002441,-1709.559791731
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_5414,c1cnc(nc1)CO,5.18958,1.63332,1.25193,3.8485,65.51,-0.2551,-0.0505,0.2046,909.4625,0.109483,-378.772082,-378.765391,-378.764447,-378.80338,24.492,-1445.958321047,-1454.202534289,-1461.907089791,-1351.596027663
gdb_108998,CC1C2OC1C(CO)=C2,4.19553,1.00152,0.95788,0.7666,76.63,-0.2306,0.0042,0.2348,1301.009,0.158878,-422.973469,-422.96506,-422.964116,-423.006494,32.331,-1828.6722950931,-1840.282466611,-1850.951374629,-1699.884857969
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_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_34275,N#CC12CC=C3CN1C23,3.75622,1.55163,1.25389,4.2417,77.66,-0.2363,-0.0617,0.1746,962.5214,0.113275,-379.555585,-379.548755,-379.547811,-379.586597,27.078,-1542.932306889,-1551.9791041421,-1560.27602814,-1439.519451198
gdb_66727,CC12N3C4C3C1(O)C24O,1.95497,1.85942,1.84644,3.3561,68.38,-0.1969,0.0393,0.2362,924.3252,0.121745,-437.749454,-437.741255,-437.740311,-437.781725,31.444,-1539.8393150281,-1548.9149776951,-1557.804897698,-1430.327071857
gdb_62533,CC1(N)C(OC1=N)C#N,2.44253,1.42696,1.18446,3.1137,71.1,-0.2638,-0.0099,0.2539,1088.9634,0.123613,-434.06896,-434.05999,-434.059046,-434.102597,32.698,-1579.457095743,-1588.048321462,-1596.9382414651,-1470.4418397
gdb_35940,N#CC1CN=COCO1,2.52242,1.55372,1.3253,2.6105,65.96,-0.2675,-0.0083,0.2593,992.1592,0.114191,-453.946042,-453.938364,-453.93742,-453.978651,27.895,-1514.595882976,-1523.109297579,-1531.406221577,-1411.673111814
gdb_74810,CC1=CC2NC2(C)CC1,3.45346,1.2049,1.03929,1.2683,89.21,-0.2144,0.0221,0.2364,1263.6401,0.195295,-367.22061,-367.211833,-367.210889,-367.253353,34.942,-2107.817791216,-2121.8633251631,-2134.311221196,-1959.0008943211
gdb_28616,Cc1cnc(cn1)C=O,5.23906,1.03872,0.87151,3.4167,78.98,-0.2511,-0.0823,0.1688,1267.727,0.113073,-416.874385,-416.86646,-416.865516,-416.907596,28.189,-1606.3063233261,-1614.6653707151,-1622.962294713,-1504.017336254
gdb_62622,CC1(O)C2C3CC1(C)C23,2.24268,1.84413,1.57084,1.1335,81.48,-0.2437,0.0738,0.3174,1005.0213,0.181319,-387.047165,-387.038498,-387.037554,-387.07942,35.105,-2011.2504312061,-2024.476438399,-2036.331338427,-1868.864874052
gdb_39334,C1C2COC3CCOC123,2.68261,1.89807,1.3916,0.8119,74.08,-0.2367,0.0828,0.3196,970.7206,0.16172,-423.018586,-423.011342,-423.010398,-423.050448,28.769,-1856.9836186461,-1869.324838149,-1879.993746167,-1727.466388555
gdb_101602,COC(C)CC(=N)OC,2.73254,0.93045,0.82331,2.5889,80.62,-0.2437,0.0265,0.2702,1528.5021,0.191297,-441.48132,-441.470261,-441.469317,-441.519023,38.771,-1998.0639570801,-2010.676260471,-2023.124156504,-1851.847457481
gdb_94873,CC1CCC23CC12OC3,2.59798,1.69242,1.33477,1.7556,80.85,-0.222,0.0674,0.2894,1057.1613,0.183993,-387.051753,-387.043914,-387.04297,-387.083551,32.019,-2014.1294424981,-2027.8750271431,-2039.729927171,-1871.4571137311
gdb_108429,CCC12CCC1NC2=O,2.23026,1.64373,1.2052,3.4805,79.1,-0.238,0.032,0.27,1121.7152,0.171504,-403.166505,-403.157789,-403.156845,-403.199851,33.08,-1937.533183922,-1949.8392629211,-1961.101166944,-1802.2096130541
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_17237,CCC12CC3CC1C23,4.31597,1.58593,1.52626,0.2951,78.28,-0.2383,0.0935,0.3318,950.8165,0.178303,-311.825774,-311.818471,-311.817527,-311.857169,29.125,-1912.8494898981,-1926.042866623,-1937.305398155,-1779.307417081
gdb_47301,N=C1NCC(=O)OCO1,3.41173,1.33483,1.03593,3.043,64.02,-0.2429,-0.0124,0.2305,1093.0261,0.114517,-491.111757,-491.104045,-491.103101,-491.144738,28.338,-1481.907684148,-1490.399135936,-1498.696059934,-1378.962322662
gdb_87299,CC1NC1(CC#C)C#C,2.18078,1.30905,0.95029,1.5947,84.77,-0.2406,0.0335,0.2741,1288.1694,0.144147,-364.719953,-364.710042,-364.709098,-364.75478,36.619,-1794.336257631,-1804.115985396,-1814.191897409,-1673.569013036
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_32024,CNc1ccnc(=O)[nH]1,2.98109,1.351,0.93519,8.4733,77.54,-0.2093,-0.0242,0.1851,1197.8804,0.126037,-434.135724,-434.127221,-434.126277,-434.170419,30.439,-1621.352106619,-1630.2363790411,-1639.126299044,-1513.000755098
gdb_102102,CCC(C=O)C1CC1O,2.26611,1.20652,0.90484,3.2178,79.24,-0.2454,-0.0408,0.2046,1365.6472,0.180462,-424.2229,-424.213028,-424.212083,-424.257889,36.326,-1984.8498725581,-1997.319103897,-2009.173376416,-1843.923901338
gdb_74087,NC1=CC(=O)C2(CO2)C1,2.99406,1.41051,1.03082,6.5426,75.49,-0.2217,-0.0222,0.1995,1122.1914,0.124522,-437.907756,-437.899705,-437.898761,-437.940361,30.711,-1639.1752447461,-1648.343778745,-1657.233698748,-1529.872589581
gdb_85047,CC1CC(=O)C(C)C1O,2.43889,1.42782,1.04751,2.8687,78.37,-0.2336,-0.0113,0.2223,1216.4551,0.181315,-424.269322,-424.259743,-424.258799,-424.303401,36.202,-2013.9800953561,-2026.6331868321,-2038.4880868601,-1872.483090946
gdb_70695,CC12CN1CCOC2=O,2.18464,1.98012,1.31456,3.2498,71.88,-0.2426,0.0018,0.2444,1011.8603,0.148296,-439.097197,-439.089137,-439.088193,-439.129815,30.712,-1757.708557301,-1768.648549207,-1778.72446122,-1635.043097981
gdb_97466,CN=COCCCC=O,11.93481,0.40346,0.39902,2.98,83.1,-0.2534,-0.028,0.2254,2651.9673,0.167125,-440.287548,-440.276536,-440.275592,-440.326315,36.118,-1876.8129030461,-1887.677593872,-1898.939497895,-1744.635034795
gdb_19622,C1CC11C2C3OC1C23,4.71702,2.00746,1.84113,1.7384,67.65,-0.2282,0.0791,0.3073,765.1082,0.131082,-346.508518,-346.502494,-346.501549,-346.538344,24.875,-1577.777881659,-1588.2190039101,-1597.108923913,-1469.7371470931
gdb_24226,C1C2CC3=C(N=CO3)N12,3.9631,1.67242,1.28498,2.9539,69.79,-0.217,-0.0018,0.2153,932.0687,0.116254,-416.796959,-416.790863,-416.789919,-416.827357,24.54,-1557.7208114921,-1567.2275728421,-1575.52449684,-1453.6666416031
gdb_59247,CC(C)C1C2OC=NC12,2.85785,1.3337,1.18768,1.421,77.58,-0.24,0.0146,0.2547,1147.4026,0.171362,-403.149067,-403.140511,-403.139567,-403.182798,32.448,-1926.5906819801,-1938.9971624191,-1950.259066442,-1791.5087020771
gdb_97335,CN=CNC(=O)C1CO1,3.70938,0.80481,0.69493,1.5385,77.3,-0.2516,-0.0242,0.2274,1615.4407,0.134892,-455.154021,-455.144848,-455.143904,-455.188719,32.183,-1644.761957373,-1654.114351509,-1663.597267517,-1529.77909074
gdb_99016,C(C(=O)CO)C(=O)CO,3.25351,0.8245,0.77374,3.0271,66.96,-0.2803,-0.0633,0.2171,1496.1718,0.13203,-496.123358,-496.11331,-496.112366,-496.160446,34.495,-1649.7199059821,-1658.5232297431,-1668.006145751,-1536.3409523531
gdb_31518,CCc1cc(c([nH]1)O)O,3.28119,1.03623,0.83682,1.2555,76.68,-0.1681,0.0551,0.2232,1385.0563,0.146717,-439.116601,-439.106975,-439.106031,-439.151132,35.386,-1769.8847419371,-1779.842054749,-1789.917966762,-1648.4197073341
gdb_15338,CCC1NC1C#CC,3.73089,1.01052,0.8581,1.2041,82.09,-0.2315,0.0454,0.2769,1406.8791,0.164015,-327.883175,-327.873585,-327.872641,-327.919292,33.196,-1800.264962663,-1811.134046052,-1821.803581579,-1676.063361311
gdb_27030,C(#N)c1c(oc(=O)o1)N,3.04002,1.37968,0.94957,5.1518,62.23,-0.2405,-0.0369,0.2036,1097.2245,0.066155,-488.740365,-488.732867,-488.731923,-488.772595,27.047,-1249.5411014481,-1254.612629186,-1260.537569164,-1172.866404247
gdb_84355,CC1(C)C=CC(O)C1=O,2.54374,1.46687,1.19214,2.5215,76.52,-0.2465,-0.0277,0.2188,1118.9142,0.157328,-423.056278,-423.046977,-423.046033,-423.090056,34.944,-1880.6356878741,-1891.6861213641,-1902.3550293821,-1752.3207650271
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_35772,C#CC1CC2OC2CO1,3.87349,1.19309,1.00635,2.4423,74.22,-0.2587,0.0319,0.2906,1165.1571,0.135776,-421.769292,-421.761499,-421.760555,-421.801618,30.189,-1700.8920099141,-1711.1116214881,-1720.5945374961,-1585.0369057711
gdb_128909,c1nc([nH]n1)CCC#N,7.31326,0.73718,0.68033,2.8553,71.01,-0.2738,-0.0073,0.2666,1529.3812,0.115287,-413.034036,-413.02601,-413.025065,-413.068511,27.841,-1545.613652846,-1553.908694317,-1562.204990806,-1443.757646984
gdb_9420,CCCCC(C)CO,5.65526,0.68269,0.64085,1.3384,82.6,-0.2624,0.0787,0.341,1827.3067,0.221402,-351.415262,-351.40434,-351.403396,-351.451798,38.567,-2145.397422699,-2159.8734278201,-2173.507943372,-1988.0834264351
gdb_71043,CC12CC3=CC4C(C13)N24,3.0795,2.17065,1.68206,0.8184,81.28,-0.2085,-0.0327,0.1758,854.7023,0.14868,-364.699032,-364.692402,-364.691458,-364.729358,28.349,-1781.208141842,-1793.0467266361,-1803.122638649,-1657.6164792381
gdb_70824,CC12NC3(C)C1NC23C,2.27727,1.68308,1.46168,1.6596,83.4,-0.2155,0.0736,0.2892,1065.3675,0.181562,-383.181898,-383.172894,-383.17195,-383.214671,35.225,-1934.921491464,-1947.935400615,-1959.790300643,-1792.5007938061
gdb_128626,COc1nc(=O)cno1,3.0432,1.44366,0.98525,2.533,63.38,-0.2645,-0.0753,0.1892,1105.9999,0.088791,-489.879726,-489.87204,-489.871095,-489.912541,27.012,-1336.6487632831,-1343.379424817,-1350.489729296,-1246.970197075
gdb_119805,OCCC1=NC2CC2O1,5.39884,0.84854,0.78325,1.0393,72.56,-0.2396,0.0221,0.2616,1453.6309,0.147822,-439.079079,-439.070628,-439.069684,-439.113061,31.102,-1746.339349239,-1757.0339851261,-1767.109897139,-1624.5298121951
gdb_47783,O=C1OCCNC1C#C,2.18433,1.71757,1.1913,3.8078,70.46,-0.2355,-0.0035,0.232,1055.879,0.124847,-437.866285,-437.858116,-437.857172,-437.899387,30.393,-1613.1518190071,-1622.246306944,-1631.136226947,-1504.161035815
gdb_7546,CCCC1(C)OC1C,3.02617,1.24715,1.02657,1.6591,78.97,-0.254,0.0891,0.3431,1274.0536,0.197603,-350.205843,-350.195829,-350.194885,-350.240854,36.202,-2014.3277353421,-2027.5964131471,-2040.044936689,-1869.4277496251
gdb_123352,C#CCCc1cnon1,6.95871,0.71618,0.68114,3.2196,72.96,-0.2756,-0.048,0.2276,1562.501,0.11165,-416.736361,-416.728091,-416.727147,-416.770731,29.311,-1519.69502111,-1527.8375778941,-1536.1345018921,-1418.1333169691
gdb_26730,Cc1ccn(c1N)C=O,3.31939,1.2673,0.92635,3.9771,79.71,-0.208,-0.0261,0.1819,1224.0275,0.136284,-418.065809,-418.056845,-418.055901,-418.09962,32.429,-1726.083986228,-1735.568157254,-1745.051073262,-1610.8005427841
gdb_63456,CC1(O)CC1(C#N)C#N,1.87939,1.81519,1.10433,4.7673,72.17,-0.2846,-0.0131,0.2715,1091.6743,0.110547,-416.818245,-416.809203,-416.808259,-416.851713,32.99,-1571.0779680661,-1578.7360879021,-1587.0330119,-1468.9502508071
gdb_73387,CC12OCC3C1C2C3=O,3.05218,1.64596,1.34703,3.5053,72.38,-0.2397,-0.0024,0.2373,979.5135,0.136098,-421.822974,-421.815628,-421.814684,-421.854532,29.029,-1734.5779480521,-1745.0780561491,-1754.560972157,-1618.240916997
gdb_132591,Cc1c(nc(cn1)O)F,3.13666,1.4156,0.98131,0.4819,68.89,-0.24,-0.0458,0.1942,1111.3108,0.100823,-478.041205,-478.033557,-478.032613,-478.073758,28.281,-1477.751692041,-1485.39537917,-1493.0993071631,-1381.566485012
gdb_76966,CN1C(C=O)C1C(N)=O,2.28251,1.2627,1.0621,4.6998,72.21,-0.2369,-0.0342,0.2028,1198.625,0.13396,-455.147758,-455.138093,-455.137149,-455.182801,34.108,-1640.8318685061,-1649.875528214,-1659.358444222,-1526.065492478
gdb_59482,CC(O)C1OC1C1CC1,3.14415,0.92351,0.79942,0.9927,80.05,-0.2542,0.0711,0.3253,1512.8595,0.180489,-424.189196,-424.179361,-424.178417,-424.224663,36.246,-1963.700309222,-1976.192758394,-1988.0476584221,-1823.074287304
gdb_123554,C1C2CC3=C(C=NN3)N12,3.98533,1.6035,1.24724,3.4664,73.87,-0.2117,0.0195,0.2311,965.3599,0.129039,-396.91267,-396.906361,-396.905416,-396.943175,25.743,-1618.0595668961,-1628.3212215731,-1637.210514067,-1507.3349763371
gdb_32915,CCNc1ccc([nH]1)C,4.39504,0.80876,0.7191,1.3927,89.0,-0.1771,0.0534,0.2305,1655.9525,0.183132,-383.309307,-383.299447,-383.298503,-383.344976,35.908,-2014.871785645,-2027.3485470921,-2039.20344712,-1874.268354051
gdb_48839,O=CC12OC1CCC=C2,2.9514,1.4184,1.12049,3.1727,74.57,-0.2542,-0.0376,0.2166,1099.0597,0.136044,-421.829319,-421.821509,-421.820565,-421.861957,29.526,-1738.5594926571,-1748.768436578,-1758.251352586,-1622.900171322
gdb_15939,CCC12CCC1CC2,3.2777,1.70931,1.40062,0.1446,81.17,-0.2559,0.0794,0.3352,1014.3309,0.201082,-313.053618,-313.045326,-313.044382,-313.08694,31.861,-2055.48103058,-2069.830906392,-2082.279429934,-1909.7772058341
gdb_125713,CC1=NOC(=N)C=C1N,3.08447,1.41506,0.97665,5.538,79.54,-0.2123,-0.0517,0.1606,1160.7475,0.12448,-434.061664,-434.053429,-434.052485,-434.094177,31.789,-1574.878790079,-1583.931234913,-1592.821154916,-1465.15821392
gdb_69046,OC12CC1(OC2=O)C=O,3.00108,1.39615,1.16134,2.9237,61.39,-0.2728,-0.0619,0.2109,1020.9324,0.086343,-493.691784,-493.683718,-493.682774,-493.724654,28.908,-1379.5885766441,-1386.081412267,-1393.192344255,-1290.304713597
gdb_126079,CC1OC2=C(O1)C=NN2,4.83847,1.3148,1.07123,2.7095,67.22,-0.1934,0.0298,0.2232,1072.43,0.114369,-453.932181,-453.924894,-453.92395,-453.964025,27.638,-1505.8979807271,-1514.656751349,-1522.953675347,-1402.4951651801
gdb_36882,C(C1CO1)C1C2CC1O2,4.39177,0.94822,0.91888,3.0571,75.43,-0.2337,0.091,0.3246,1321.6405,0.159046,-422.923308,-422.915412,-422.914468,-422.95682,30.066,-1797.1958161441,-1809.127899779,-1819.796807797,-1668.713975903
gdb_27847,NC1=CC([O-])=NC(=[NH2+])N1,2.00786,1.86744,0.97081,8.3063,72.79,-0.2161,0.0006,0.2166,1135.9123,0.115514,-450.195473,-450.187538,-450.186594,-450.227642,30.854,-1510.240970516,-1518.592487797,-1526.889411795,-1406.681905228
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_39512,C1COCC2OC2CO1,2.3716,1.78713,1.21564,2.425,70.85,-0.2417,0.0753,0.317,1044.8165,0.160982,-460.120226,-460.112574,-460.11163,-460.152223,30.018,-1784.0877806431,-1796.172348965,-1806.841256983,-1654.399240595
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_83450,OC1C2CCC12CC#C,2.87838,1.15483,1.03947,1.873,81.15,-0.2434,0.0524,0.2958,1234.9259,0.157827,-385.821481,-385.812477,-385.811533,-385.855333,34.339,-1869.9743099641,-1881.2117411361,-1891.880649154,-1741.961846455
gdb_39876,C1OC11C2CN3CC1C23,3.49061,1.58637,1.44982,1.1526,74.4,-0.2169,0.0641,0.281,949.5711,0.149334,-401.854903,-401.848258,-401.847314,-401.885728,27.438,-1742.342744418,-1754.1712890681,-1764.247201081,-1618.8081851331
gdb_79117,CC1C2C3CC(=O)C2N13,4.85164,1.22625,1.11796,3.5545,76.73,-0.2394,-0.0217,0.2177,1109.9952,0.148733,-401.903827,-401.89655,-401.895606,-401.935379,29.01,-1773.042994734,-1784.4749536961,-1794.550865709,-1649.9646344921
gdb_115493,OCC1CNC(CO)=N1,2.479,1.18471,0.8609,4.3657,73.36,-0.233,0.0135,0.2465,1341.3076,0.160229,-456.350245,-456.340994,-456.34005,-456.384839,33.642,-1767.551663475,-1778.632217397,-1789.301125415,-1639.132574134
gdb_59052,CC(O)C1=CCCOC1,3.13888,1.0509,0.94714,2.0249,81.52,-0.2361,0.0214,0.2575,1346.3829,0.182577,-424.231264,-424.222,-424.221056,-424.26539,34.956,-1990.0983578341,-2002.949114645,-2014.804014673,-1848.6308463471
gdb_43506,C1C(=CC(=O)C1=O)C#N,3.81778,1.1099,0.86451,1.2017,71.38,-0.2589,-0.1319,0.1269,1196.9271,0.077291,-435.53535,-435.527856,-435.526911,-435.567934,26.733,-1406.1723679201,-1412.1362134561,-1418.65352193,-1323.59845861
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_89374,CC12CC(O)CC1(C)N2,2.58267,1.36437,1.06995,1.5785,82.23,-0.225,0.0772,0.3022,1223.4489,0.194018,-404.349664,-404.340316,-404.339372,-404.382945,36.688,-2052.1244849391,-2065.811083738,-2078.258979771,-1903.389164214
gdb_109880,COC1C(O)C2NC12C,2.3629,1.54087,1.10394,2.6272,75.67,-0.2268,0.0698,0.2966,1168.26,0.169926,-440.230242,-440.22101,-440.220066,-440.263876,34.746,-1840.852872292,-1852.834529138,-1864.096433161,-1705.454000344
gdb_82768,CN1C2CC3C2OCC13,2.74949,1.94674,1.53798,2.0216,77.69,-0.205,0.0906,0.2956,944.2852,0.174137,-403.115866,-403.108987,-403.108043,-403.146712,28.9,-1905.756755671,-1919.2155687031,-1930.477472726,-1768.864412303
gdb_42773,O=C1C2CC11COC1C2,2.51622,1.94996,1.60974,3.4339,71.99,-0.2386,-0.0102,0.2284,901.557,0.137643,-421.771197,-421.764441,-421.763497,-421.802137,27.377,-1702.087414559,-1712.9577529661,-1722.440668974,-1585.3625829421
gdb_1288,C(CO)NC(=O)N,6.33957,1.33199,1.1392,4.0322,54.97,-0.2398,0.0615,0.3013,993.3409,0.125275,-379.006904,-378.998708,-378.997764,-379.04013,28.576,-1360.140817716,-1368.327927639,-1376.626106655,-1262.488494645
gdb_28808,CC1=CC=NC(=N)C=N1,3.09624,1.43909,1.11659,3.0452,83.73,-0.2416,-0.0714,0.1702,1097.1696,0.125299,-396.948421,-396.940553,-396.939609,-396.980958,29.415,-1640.493641155,-1649.7770093011,-1658.666929304,-1531.044148884
gdb_40545,C1CC1C1=CCC2NC12,3.71117,1.17088,1.00006,1.425,85.17,-0.2211,0.0204,0.2415,1243.5001,0.173,-365.980961,-365.973145,-365.972201,-366.013787,30.94,-1957.778506789,-1970.6499713971,-1981.91187542,-1822.3846549131
gdb_24252,C1C2CC3=C(OC=N3)N12,3.96092,1.67691,1.2874,1.7804,70.1,-0.2153,0.0052,0.2204,931.2795,0.116233,-416.797866,-416.791767,-416.790823,-416.82825,24.621,-1558.2899621551,-1567.7948409781,-1576.091764976,-1454.2270071401
gdb_118278,COCC(C)OCC#N,1.72988,1.32449,0.93674,2.9907,75.69,-0.2535,0.0154,0.2689,1353.8781,0.168148,-440.274822,-440.264139,-440.263195,-440.312071,36.713,-1868.827223512,-1879.8983647991,-1891.160268822,-1735.696796599
gdb_114419,OCC1NC2C1NC2=O,3.19226,1.13324,1.11479,3.7095,68.39,-0.2359,0.0143,0.2502,1151.5615,0.137468,-455.120464,-455.112478,-455.111534,-455.15346,30.26,-1623.7046378601,-1633.801885179,-1643.284801187,-1507.6537509091
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_56088,CC(=O)CCC#CC=O,7.22334,0.4727,0.44729,4.79,81.89,-0.2591,-0.0603,0.1988,2305.3296,0.131334,-421.830126,-421.819408,-421.818463,-421.869782,34.628,-1739.0658924201,-1747.4500401691,-1756.932328668,-1627.8104292471
gdb_115629,COC1CCC11CC1C,2.15907,1.38677,1.01015,1.0201,87.28,-0.2406,0.0818,0.3224,1311.5929,0.204546,-388.261816,-388.251986,-388.251041,-388.296527,36.775,-2145.6032456511,-2159.8765653651,-2172.916829894,-1991.387888829
gdb_78072,CC1C2C(C1O)N2C=O,3.79119,1.03059,0.87133,4.2128,75.11,-0.2429,0.0024,0.2453,1319.6128,0.145866,-439.052037,-439.043104,-439.04216,-439.085741,32.823,-1729.3702508611,-1739.7624274101,-1749.8383394231,-1607.386266315
gdb_11347,OCC1=CC(=N)OC1,4.79674,1.34692,1.06562,5.0919,67.53,-0.239,-0.0228,0.2162,1051.2001,0.1192,-399.815051,-399.807465,-399.806521,-399.847308,27.281,-1484.850073849,-1493.42121928,-1501.718770787,-1384.4561639571
gdb_111643,COC1C2CN=COC12,2.65998,1.48516,1.3751,2.7994,71.91,-0.2433,0.0347,0.278,1039.7077,0.148607,-439.057642,-439.049538,-439.048594,-439.090676,29.953,-1732.887438806,-1743.7998203161,-1753.875732329,-1610.48302323
gdb_14203,CC12C3CC1CC23O,2.7296,2.41652,1.84709,0.9186,71.76,-0.2297,0.0811,0.3108,821.9874,0.153971,-347.755424,-347.748111,-347.747167,-347.786358,29.1,-1732.3709988991,-1743.7803675371,-1753.856907059,-1611.6545825331
gdb_133009,CN=C1NC(F)=NC=N1,3.95043,1.16908,0.90716,1.0503,70.04,-0.2347,-0.0546,0.1802,1191.1679,0.102019,-474.194593,-474.186908,-474.185964,-474.227367,27.54,-1413.128932694,-1420.748774481,-1428.452702474,-1316.722214988
gdb_131479,OC1CC1C1=CN=NN1,3.95479,1.18294,1.01232,5.407,71.58,-0.2357,0.0045,0.2402,1148.176,0.126374,-434.046828,-434.039351,-434.038406,-434.07913,28.544,-1565.5690665551,-1575.097163211,-1583.986455705,-1455.7160859971
gdb_80420,CC1C(O)C2(O)CN1C2,2.48955,1.7606,1.28739,2.5769,73.88,-0.2194,0.0567,0.276,1036.7875,0.171624,-440.247489,-440.239069,-440.238124,-440.279748,33.8,-1851.675520015,-1864.166714169,-1875.4279906831,-1715.413823192
gdb_90535,CC1OC2C(OC12)C#N,4.61668,1.08761,1.00305,3.8366,69.56,-0.274,-0.0076,0.2664,1176.9179,0.123837,-437.851702,-437.843787,-437.842843,-437.884485,29.142,-1604.0008552601,-1613.254730483,-1622.144650486,-1494.809896697
gdb_13056,C1CN(C1=O)CC=O,4.35524,1.22262,1.02181,2.9788,64.4,-0.2495,-0.0381,0.2115,1102.4931,0.117699,-399.825536,-399.817561,-399.816617,-399.859215,27.201,-1491.429505714,-1499.7565501441,-1508.054101651,-1391.92791362
gdb_42352,C#CC#CC(=O)CC#N,7.77805,0.59363,0.5534,6.5845,85.87,-0.284,-0.1005,0.1835,1817.9565,0.074261,-398.314558,-398.305448,-398.304504,-398.349805,30.885,-1404.299253555,-1409.2496720561,-1415.767608039,-1323.652424384
gdb_15541,CC1N=COC1C#N,3.27278,2.07001,1.43208,2.7881,61.77,-0.2768,-0.0078,0.269,843.5182,0.108053,-378.745125,-378.737891,-378.736947,-378.777289,25.774,-1429.042560934,-1436.946036789,-1444.650592291,-1335.223690344
gdb_37636,C1CC2OC3C4C2N4C13,2.8254,2.22495,2.00738,0.3419,71.76,-0.2311,0.0862,0.3173,806.4703,0.152474,-401.919161,-401.913375,-401.91243,-401.948977,25.212,-1782.66521774,-1795.032792621,-1805.108077125,-1658.497501874
gdb_9545,CC1COC1(C)CO,3.31021,1.56164,1.37441,2.5504,70.36,-0.2453,0.0749,0.3202,1006.9329,0.175748,-386.128481,-386.119506,-386.118562,-386.162003,33.302,-1829.4491512351,-1841.592077894,-1852.854609426,-1696.729742717
gdb_101811,CC(C)OCC(C)CO,3.75101,0.64388,0.57518,2.2106,86.93,-0.2471,0.0764,0.3235,2012.5273,0.225212,-426.626092,-426.614056,-426.613112,-426.66443,42.557,-2237.1712414581,-2251.836754297,-2266.063638345,-2071.604874335
gdb_50293,O=CN1CC2CC1C2=O,3.36413,1.2467,1.1652,3.7088,71.51,-0.2334,-0.0294,0.204,1080.0323,0.125384,-437.898154,-437.890724,-437.88978,-437.931234,27.805,-1633.149903328,-1642.708120416,-1651.598040419,-1524.1453149381
gdb_106724,OCC12CC1(O)C1OC21,2.51455,1.46437,1.18106,1.5237,67.56,-0.2452,0.0596,0.3048,1077.7005,0.134564,-458.886799,-458.878451,-458.877507,-458.919969,31.726,-1637.9528572141,-1647.8235737841,-1657.306489792,-1522.371346995
gdb_65617,CC1(NC2COC12)C#C,3.27381,1.32764,1.20657,2.0004,78.1,-0.2322,0.0341,0.2663,1089.7576,0.146541,-401.864071,-401.855638,-401.854693,-401.896825,32.594,-1748.09574693,-1758.802305488,-1768.877589992,-1625.771652506
gdb_103360,CCC1(O)C2OC1C=C2,3.18745,1.4234,1.27491,1.9811,74.91,-0.2323,0.0046,0.2369,1067.912,0.157996,-422.975491,-422.967066,-422.966122,-423.008234,32.977,-1829.941118291,-1841.541249665,-1852.210157683,-1700.976723629
gdb_7567,CC1(CCO1)C(N)=O,3.03423,1.86535,1.60077,2.5131,63.84,-0.232,0.0328,0.2648,882.0302,0.141542,-401.024646,-401.016243,-401.015299,-401.057756,30.709,-1616.0302027901,-1625.865778856,-1635.3493223731,-1502.800596303
gdb_127342,Cn1cnc(n1)CC=O,4.90104,0.858,0.79061,5.1354,72.54,-0.2426,-0.0198,0.2228,1428.2374,0.124412,-434.104374,-434.095692,-434.094748,-434.139465,29.538,-1601.679699469,-1610.45164778,-1619.341567783,-1493.576841512
gdb_65781,CC1(CCOC1)NC=O,2.70946,1.29076,1.15524,4.021,75.09,-0.2495,0.0257,0.2752,1160.9843,0.171282,-440.316796,-440.307598,-440.306653,-440.351201,33.768,-1895.1662862781,-1907.16927843,-1918.430554944,-1760.251223769
gdb_126861,CCn1c(=NC)onn1,2.21038,1.56729,0.99085,2.3913,73.74,-0.2321,-0.0362,0.1958,1206.5764,0.134355,-451.281494,-451.27212,-451.271176,-451.317698,31.839,-1563.877302291,-1573.102939609,-1582.585855617,-1449.479274046
gdb_37756,C1N2C3C=C4CCC13C24,3.3743,2.07325,1.71254,2.7336,80.23,-0.1928,-0.0472,0.1456,842.6105,0.150264,-364.649653,-364.643607,-364.642663,-364.679471,26.694,-1750.222374931,-1762.427424981,-1772.503336994,-1626.311937755
gdb_39173,C1C2CCC3C4OC23C14,2.20864,1.76641,1.58601,2.6429,79.94,-0.2312,-0.0151,0.2161,985.7852,0.161578,-385.905994,-385.898503,-385.897559,-385.937767,29.877,-1923.0069780811,-1935.1938303701,-1945.862738388,-1793.6899233611
gdb_53286,CC#CC1OC1C(C)O,3.10505,0.92138,0.77699,1.672,82.02,-0.2413,0.0227,0.2641,1531.0078,0.155861,-422.980677,-422.970289,-422.969345,-423.017588,36.416,-1833.1953799651,-1843.563711172,-1854.23261919,-1706.846442815
gdb_122856,COC(=O)NCCCO,5.20848,0.53764,0.53217,1.9319,73.89,-0.2489,0.0637,0.3126,2108.3228,0.169156,-477.456853,-477.445731,-477.444786,-477.495513,37.111,-1846.3774615281,-1857.172498855,-1868.433775369,-1713.876426142
gdb_84454,CC1C=CC2(O)COC12,2.79962,1.57569,1.25192,2.3066,76.42,-0.2465,0.0028,0.2492,1058.9206,0.159435,-423.018109,-423.009924,-423.008979,-423.050466,32.081,-1856.6842968531,-1868.4350303871,-1879.1033108961,-1727.477683717
gdb_23713,c1c(cnc(n1)N)F,5.94627,1.55732,1.2348,1.3176,60.01,-0.2254,-0.0409,0.1845,871.6502,0.085723,-418.864381,-418.858122,-418.857178,-418.894669,23.955,-1258.712772992,-1265.450337125,-1271.968900617,-1176.866774122
gdb_125484,Cc1ncnn1C(=O)N,2.76275,1.70632,1.06168,2.1422,68.23,-0.27,-0.0289,0.241,1057.329,0.114206,-450.203987,-450.19578,-450.194836,-450.23705,29.588,-1515.583582142,-1523.764416975,-1532.061340973,-1412.5855099
gdb_103628,CC1N(C)CC1(O)CO,2.59099,1.16023,0.98007,2.1006,79.14,-0.2231,0.0673,0.2904,1323.7085,0.192106,-441.459625,-441.449368,-441.448424,-441.494409,38.395,-1984.4501493251,-1997.565714934,-2010.013610967,-1836.4019509551
gdb_103811,CCC1(C)OC1C(C)=O,2.6163,1.11353,0.9366,3.4565,80.54,-0.2465,-0.0261,0.2204,1377.6897,0.178366,-424.238732,-424.228074,-424.22713,-424.274949,37.965,-1994.7845950461,-2006.760604311,-2018.615504339,-1854.629204878
gdb_14705,CCOC=NCC#N,3.97952,0.99071,0.85328,2.1769,69.13,-0.2662,0.0059,0.2721,1336.7854,0.128963,-379.930248,-379.921271,-379.920326,-379.965074,30.286,-1544.866289627,-1553.453122783,-1562.343042786,-1439.346886223
gdb_76417,OC1C(O)C1(O)C1CC1,3.14164,1.13581,1.04675,0.7227,71.57,-0.2366,0.0516,0.2882,1220.8132,0.158162,-460.118669,-460.109787,-460.108843,-460.15212,34.546,-1783.1107491301,-1794.423481382,-1805.0923894,-1654.334607168
gdb_67215,CC12C3CC1C(C)(C)C23,2.57211,1.64234,1.27978,0.4495,89.5,-0.2334,0.0912,0.3245,1121.7219,0.205306,-351.120037,-351.111109,-351.110165,-351.152656,35.976,-2193.3114999031,-2208.1514602441,-2221.192352282,-2038.039417925
gdb_39387,C1C2CC11OC1CCC2,2.27079,2.10203,1.39619,2.3307,80.63,-0.2572,0.0693,0.3266,997.1874,0.185852,-387.050463,-387.043338,-387.042394,-387.081446,30.43,-2013.319955888,-2027.5135819591,-2039.368481987,-1870.1362072861
gdb_85830,CC1N(C)CC1(O)C#N,2.41691,1.26281,1.10256,2.85,77.55,-0.2301,0.0132,0.2433,1210.5064,0.156965,-419.194137,-419.184352,-419.183408,-419.228448,35.737,-1806.2683412661,-1817.014432891,-1827.683340909,-1677.9276905501
gdb_86313,OC1CC(O)C11CCO1,1.93862,1.80194,1.16417,2.4406,70.94,-0.2316,0.0544,0.286,1108.0741,0.158209,-460.125303,-460.116358,-460.115414,-460.159021,33.584,-1787.2736438361,-1798.546843021,-1809.215751039,-1658.665046777
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_30980,COC1=C(N)OC(=N)O1,2.39062,1.51351,0.96067,3.253,66.61,-0.2074,0.0337,0.2411,1178.2826,0.111763,-491.079988,-491.071265,-491.070321,-491.113849,31.209,-1461.9723507271,-1469.829390916,-1478.126314914,-1359.579197161
gdb_125954,CC1CCC2=CON=C12,2.85683,1.61832,1.08465,3.3388,77.32,-0.25,-0.0081,0.2419,1102.3831,0.149995,-401.958447,-401.951001,-401.950057,-401.990341,29.04,-1807.317536314,-1818.6434462551,-1828.719358268,-1684.4537841501
gdb_105803,CCC12C3CC3N1C2C,2.62233,1.4665,1.14745,1.4489,85.59,-0.2092,0.0699,0.2791,1188.278,0.193594,-367.123534,-367.114462,-367.113518,-367.157065,35.332,-2046.9017275321,-2060.7621463241,-2073.210042357,-1898.5793077291
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_66628,CC12C3OC1C1C3C21O,2.67461,1.97115,1.4759,2.0317,70.44,-0.2361,0.0654,0.3015,918.5052,0.135447,-421.739138,-421.731887,-421.730943,-421.770329,29.463,-1681.9701035281,-1692.52982498,-1702.012740988,-1565.40277667
gdb_31936,CNc1ncc(o1)C=O,5.04797,0.95505,0.8078,4.0731,77.52,-0.2206,-0.0475,0.1731,1356.8685,0.112988,-453.992185,-453.983711,-453.982767,-454.025971,29.402,-1543.551030763,-1551.5649482021,-1559.8618722,-1441.366837694
gdb_133185,CC1=NC(=N)ON=C1F,3.09374,1.47017,1.00274,2.9536,66.23,-0.2605,-0.0992,0.1613,1076.4598,0.087211,-494.004046,-493.996293,-493.995348,-494.037216,28.04,-1305.829913766,-1312.518532197,-1319.628836676,-1216.409253757
gdb_100087,CCC(C)(C)OC(=O)C,2.28997,1.17463,0.97402,1.878,82.52,-0.2588,0.0195,0.2783,1379.119,0.201599,-425.484458,-425.473086,-425.472142,-425.5211,40.959,-2148.6372516661,-2161.9423249931,-2174.9832170311,-1995.377591051
gdb_97797,CCC#CC1CC1CC,3.4372,0.64374,0.5744,0.1344,97.8,-0.224,0.0541,0.2782,2060.2769,0.204287,-351.130811,-351.119981,-351.119037,-351.168159,38.759,-2200.072281869,-2213.7187200921,-2226.75961213,-2047.7676899521
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_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_107704,CCC12NC3(C)C1NC23,3.23449,1.3023,1.10813,1.4331,83.2,-0.2186,0.0735,0.292,1200.2533,0.182498,-383.170884,-383.162179,-383.161235,-383.204012,33.865,-1928.010107338,-1941.21164168,-1953.066541708,-1785.812175375
gdb_106263,CC12CC(CO)(O1)C2=O,3.04424,1.28082,1.07904,2.0369,69.69,-0.2523,-0.0102,0.2422,1155.0774,0.133056,-458.909665,-458.900574,-458.89963,-458.943867,32.929,-1652.3014780081,-1661.7059553911,-1671.1888713991,-1537.3675570771
gdb_69809,CC12NC1C1CC1C=C2,3.13721,1.58576,1.26011,1.5247,84.27,-0.2257,0.0191,0.2448,1059.5241,0.173264,-365.994299,-365.986719,-365.985775,-366.025767,31.42,-1966.148221831,-1979.167778563,-1990.429682586,-1829.902212733
gdb_4596,Cc1c[nH]c(=O)cn1,5.65836,1.56738,1.23677,4.0583,68.86,-0.2238,-0.0582,0.1656,928.6565,0.108982,-378.785927,-378.779092,-378.778148,-378.816951,25.533,-1454.646183152,-1462.800035098,-1470.5045906,-1360.111952302
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_73774,CC1=C(C)C(=O)OC1=N,2.34836,1.71545,1.0035,3.0068,76.69,-0.275,-0.0778,0.1972,1137.6201,0.123417,-437.967279,-437.958465,-437.957521,-438.001257,31.279,-1676.5264629531,-1685.2162075851,-1694.106127588,-1568.0853776451
gdb_48988,O=CC12CCC(CO1)C2,3.12382,1.46289,1.28479,3.1082,74.7,-0.2501,-0.0273,0.2227,1039.0851,0.160984,-423.050153,-423.042614,-423.04167,-423.082258,29.644,-1876.7921952491,-1888.9482995971,-1899.617207615,-1747.4274498451
gdb_8697,C#CC(CO)(CO)O,2.4553,1.74631,1.39207,1.3297,62.29,-0.2514,0.0246,0.2759,954.5765,0.127527,-420.824845,-420.815716,-420.814772,-420.858162,33.624,-1502.924215576,-1511.415667364,-1520.3062148761,-1396.562067585
gdb_17230,N#CC12OC3CC1C23,5.59,1.74883,1.59817,4.9027,62.89,-0.2576,-0.0075,0.2501,783.8643,0.096396,-361.400343,-361.394437,-361.393493,-361.430305,23.014,-1361.635544154,-1369.484426726,-1376.595986223,-1273.428486551
gdb_79146,OC1C2C3C1C(O)CN23,2.54452,1.80099,1.28746,2.3454,70.01,-0.2293,0.0635,0.2927,994.7734,0.14889,-439.031022,-439.023456,-439.022512,-439.062735,30.274,-1716.1831492261,-1727.433130578,-1737.509042591,-1592.9497942611
gdb_84538,CC1(O)C2C=CC(O)C12,2.54482,1.53739,1.2993,1.9538,76.7,-0.2192,0.0071,0.2264,1055.5905,0.158282,-423.010719,-423.002026,-423.001081,-423.04329,34.227,-1852.0470053431,-1863.478964305,-1874.147244814,-1722.974679133
gdb_89049,OC1CC1[NH2+]CC([O-])=O,3.18543,0.99026,0.91387,5.2161,68.16,-0.2382,0.0262,0.2645,1312.7645,0.146981,-476.22231,-476.213165,-476.212221,-476.257509,33.375,-1699.5422380551,-1709.8007551871,-1719.8766672,-1578.2403557921
gdb_93041,OC1CC=CC2OC2C1,2.77224,1.45241,1.10545,1.4337,75.21,-0.2511,-0.0047,0.2464,1113.2036,0.160516,-423.007484,-422.999559,-422.998615,-423.039698,31.508,-1850.017013728,-1861.930899602,-1872.59980762,-1720.720666805
gdb_121388,OCCC1CCOC=N1,4.41445,0.80505,0.7141,2.429,76.58,-0.2431,0.0208,0.2639,1566.5392,0.172249,-440.294916,-440.28591,-440.284966,-440.32935,32.979,-1881.4363893581,-1893.5598632381,-1904.821767261,-1746.5395246101
gdb_96213,CC1CCCC=C1C=O,2.60098,1.33183,0.95713,3.4301,87.41,-0.2437,-0.0473,0.1963,1271.19,0.183609,-387.134829,-387.126117,-387.125173,-387.168096,33.541,-2066.2603801821,-2079.4581494701,-2091.313049498,-1924.5098621361
gdb_50374,O=CC1CC2CCOC12,2.6493,1.54916,1.36285,2.6777,74.35,-0.2451,-0.0203,0.2248,1027.3052,0.160499,-423.032711,-423.024871,-423.023927,-423.065524,29.77,-1865.8471832711,-1877.8144074101,-1888.483315428,-1736.9267142391
gdb_108470,CC1OC2COC12CO,2.27737,1.60131,1.27648,1.4319,70.8,-0.2492,0.0469,0.2961,1075.2952,0.158234,-460.118779,-460.110017,-460.109073,-460.152413,32.664,-1783.1797751201,-1794.5678084521,-1805.2367164701,-1654.5184673051
gdb_129807,C1Oc2c(onc2O1)N,3.47724,1.60594,1.11035,3.9387,61.57,-0.2079,0.0154,0.2233,992.9846,0.090642,-489.837812,-489.830671,-489.829726,-489.869502,26.513,-1310.3473510571,-1317.420004996,-1324.530309475,-1219.962837224
gdb_107139,COC12CC1C1(O)CC21,3.41235,1.16834,1.13859,1.8108,75.7,-0.2107,0.0784,0.2892,1174.0325,0.156977,-422.931402,-422.922715,-422.921771,-422.96442,33.832,-1802.2748739901,-1813.710598006,-1824.379506024,-1673.4830443031
gdb_54376,NC(=O)C12C3CC1CN23,3.30667,1.40474,1.27821,2.3543,72.58,-0.242,0.0134,0.2554,1032.5443,0.137715,-417.97584,-417.968271,-417.967326,-418.008175,29.367,-1669.627629007,-1679.987175088,-1689.469463587,-1553.417982279
gdb_62499,CC1(O)C(C#N)C1(C)O,2.09731,1.43351,1.18342,2.3051,74.3,-0.2518,0.0311,0.2829,1136.6613,0.143888,-439.084647,-439.074591,-439.073647,-439.118733,37.342,-1749.8333193511,-1759.5208032931,-1769.596715306,-1628.0890432431
gdb_54441,NC(=O)C12CC(=O)C1N2,3.71302,1.18334,1.00816,3.6665,67.11,-0.2522,-0.0386,0.2136,1136.198,0.11261,-453.95389,-453.945802,-453.944858,-453.986919,30.122,-1519.520573608,-1527.776709521,-1536.073633519,-1416.861356226
gdb_35582,N#CC1NC2COCC12,3.33232,1.29855,1.08939,4.6797,71.92,-0.2581,0.0093,0.2674,1104.0264,0.138766,-417.992329,-417.984836,-417.983892,-418.024785,28.277,-1679.974624908,-1690.381861673,-1699.864777681,-1563.840906769
gdb_35867,N#CC1COCC11CC1,2.09203,1.77197,1.17131,4.2482,75.42,-0.2694,0.0281,0.2975,1085.912,0.148958,-401.949399,-401.941329,-401.940385,-401.982792,30.337,-1801.6398348821,-1812.574179207,-1822.65009122,-1679.716718709
gdb_2773,CN=C1OCC1C,4.82584,2.02997,1.54709,2.0436,63.8,-0.2464,0.0327,0.2791,827.0637,0.136221,-325.776001,-325.768288,-325.767344,-325.808159,26.615,-1500.527131196,-1509.907135728,-1518.798310749,-1396.083278218
gdb_379,NC(CO)C#N,7.18808,2.28721,1.83758,4.5745,46.66,-0.2619,0.0215,0.2834,634.7561,0.096396,-302.545112,-302.538187,-302.537242,-302.575574,23.603,-1111.228705213,-1117.547720843,-1124.066911844,-1034.596051115
gdb_6106,CC(C)COC(C)C,3.93372,0.90053,0.87221,0.9132,82.96,-0.2464,0.0858,0.3322,1511.0854,0.220197,-351.418315,-351.407434,-351.40649,-351.454751,38.956,-2147.313207676,-2161.8149406661,-2175.449456218,-1989.936460512
gdb_109257,OCC1=CCC2OC2C1,3.55222,1.11571,0.92846,2.2045,77.28,-0.2311,0.0317,0.2628,1271.7612,0.159647,-423.018637,-423.010165,-423.009221,-423.052061,31.833,-1857.0156216051,-1868.5862600561,-1879.255168074,-1728.4785605721
gdb_104592,C[NH2+]C1(CC([O-])=O)CC1,2.39286,1.23045,0.97668,6.2247,75.33,-0.2426,0.0329,0.2755,1278.2093,0.170613,-440.303231,-440.293924,-440.29298,-440.337692,34.685,-1886.654126693,-1898.5887203641,-1909.8506243871,-1751.7742046881
gdb_132273,Cc1cc(cc(=O)o1)F,2.0307,1.72653,0.93857,4.1551,69.42,-0.2384,-0.0534,0.185,1146.4325,0.099612,-481.861099,-481.853427,-481.852482,-481.893484,28.544,-1525.6086659261,-1533.2379203481,-1540.9412208321,-1429.6782275511
gdb_23552,OCC1C2CC2C1=NO,2.32667,1.54297,1.02628,2.1399,75.53,-0.2452,0.0013,0.2464,1157.0631,0.147314,-439.006756,-438.998279,-438.997335,-439.039714,32.623,-1700.9560158321,-1711.6343364851,-1721.710248498,-1578.5039095721
gdb_61017,CN(C=O)C1CC2CC12,4.02316,0.99679,0.92359,4.0323,80.81,-0.2376,0.0326,0.2702,1315.7305,0.171634,-403.139223,-403.130574,-403.12963,-403.17288,32.591,-1920.413483384,-1932.761605486,-1944.023509509,-1785.285067815
gdb_117859,COCC(=NCC=O)N,3.01717,0.7023,0.57636,5.6732,77.13,-0.2385,-0.0141,0.2244,1879.405,0.154983,-456.333551,-456.322514,-456.321569,-456.372409,36.888,-1757.076028229,-1767.035851077,-1777.704131586,-1631.332637264
gdb_76513,OC1C(O)C11CN2CC12,3.20225,1.26682,1.15081,2.5451,72.01,-0.2161,0.0454,0.2615,1114.6918,0.147182,-438.997807,-438.989574,-438.98863,-439.030458,31.931,-1695.3404377911,-1706.17187064,-1716.247782653,-1572.695686268
gdb_21936,c1c(c(n[nH]1)CO)O,3.6314,1.91385,1.30388,1.7042,59.46,-0.2095,0.018,0.2275,877.6942,0.1094,-415.867909,-415.860843,-415.859899,-415.899156,26.669,-1369.414773227,-1377.423043085,-1385.127598587,-1274.764453212
gdb_50502,O=CC1COC(O1)C#N,4.20563,1.09813,1.03042,3.8469,62.3,-0.2722,-0.0476,0.2247,1128.7068,0.099866,-473.823122,-473.81503,-473.814086,-473.857148,27.849,-1449.7334151911,-1457.098488324,-1464.802416317,-1354.437388415
gdb_19204,C1OC2COC1C=C2,2.7545,2.71193,2.67684,1.1684,63.68,-0.2445,-0.0001,0.2444,685.622,0.133537,-383.731391,-383.725537,-383.724593,-383.760985,23.999,-1580.956842253,-1591.504013525,-1600.394561037,-1472.5145019271
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_45417,O=C1OC2CCC1C=C2,2.63625,1.76623,1.74689,4.5194,71.01,-0.2476,-0.0135,0.2341,895.7899,0.139606,-421.880963,-421.87439,-421.873445,-421.911727,26.965,-1770.9665674531,-1781.951740007,-1791.434028506,-1654.131294252
gdb_14860,CCC1CCN1C=O,2.78365,1.64112,1.10474,4.1832,73.77,-0.2395,0.0244,0.2639,1099.4557,0.16542,-365.081372,-365.072746,-365.071802,-365.115144,30.621,-1787.959511173,-1799.4328857291,-1810.102421256,-1662.0303775441
gdb_104381,NC1(CO)CCOC1=O,2.58973,1.51097,1.20563,3.5745,67.4,-0.2439,-0.0021,0.2418,1069.4027,0.149192,-476.259372,-476.250893,-476.249949,-476.292254,32.227,-1722.798976613,-1733.475414739,-1743.551326752,-1600.0431559971
gdb_68344,OC12CC(C1)C=C2C#C,3.02351,1.52624,1.2015,1.1651,83.9,-0.2225,-0.0324,0.1901,1045.6907,0.135237,-384.631364,-384.623407,-384.622462,-384.663579,31.656,-1751.0168013251,-1761.1341289321,-1770.616417431,-1635.3480673551
gdb_83578,CC1C2CCC1CCC2,2.34123,1.57081,1.48063,0.0346,90.24,-0.2822,0.0746,0.3568,1109.5934,0.233887,-352.397896,-352.38987,-352.388925,-352.429669,33.892,-2367.32790322,-2384.5109821671,-2398.737238706,-2198.153986856
gdb_92845,CC1CN=C2OCC2O1,2.95315,1.54745,1.29053,2.3604,72.16,-0.2488,0.0111,0.2599,1030.2187,0.14873,-439.06817,-439.060399,-439.059455,-439.10071,29.756,-1739.4938535581,-1750.6151955651,-1760.691107578,-1616.779448536
gdb_109176,CCC1=CCC(O)CC1,3.73859,0.89517,0.79061,1.2829,88.68,-0.2305,0.0299,0.2603,1536.2903,0.206477,-388.318185,-388.308629,-388.307685,-388.35254,36.592,-2180.9753004721,-2195.4205576521,-2208.46144969,-2026.536550446
gdb_3108,C#CC12CC1CC2,5.83421,2.11363,1.83443,0.8024,68.7,-0.2301,0.0401,0.2702,723.9829,0.125016,-271.323089,-271.316622,-271.315678,-271.353031,25.23,-1501.943419009,-1511.218002029,-1519.516181045,-1403.358617564
gdb_82746,CC12OC3C(CC13)C2O,2.25835,2.17897,1.55184,1.7313,73.87,-0.2341,0.0661,0.3002,935.2878,0.160011,-422.986516,-422.978998,-422.978054,-423.017876,30.834,-1836.8594050161,-1849.0286870531,-1859.697595071,-1707.0271654071
gdb_99448,OCC(C#N)C#CC#N,3.4326,0.72286,0.61406,3.28,77.32,-0.3015,-0.0661,0.2354,1665.5124,0.088269,-415.592514,-415.583398,-415.582454,-415.627426,31.008,-1429.772353901,-1435.606932583,-1442.717864571,-1341.9217214101
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_49280,O=CC1=CNCC1C#C,2.0718,1.69784,0.99273,5.5295,81.43,-0.2164,-0.0328,0.1836,1152.7479,0.124075,-400.733965,-400.725466,-400.724522,-400.767508,31.162,-1666.79568089,-1675.683718366,-1684.573638369,-1558.3376528391
gdb_46830,O=C1OCC2CC12C#C,2.66862,1.64844,1.19771,4.4948,71.91,-0.2587,0.0018,0.2605,1019.3001,0.11259,-420.622542,-420.614941,-420.613997,-420.6546,29.076,-1609.1476840781,-1617.710671892,-1626.00759589,-1506.495369295
gdb_30343,CC1COC2=NC=CN12,3.10728,1.70182,1.15057,5.125,73.22,-0.2013,0.0412,0.2425,1038.3108,0.138951,-418.045375,-418.03803,-418.037086,-418.077357,28.075,-1713.261467322,-1723.761575419,-1733.244491427,-1596.830309917
gdb_72990,OC12COC1C2(O)C#C,2.75906,1.56554,1.22463,1.1403,67.94,-0.2372,0.0098,0.2471,1010.1295,0.109392,-457.663045,-457.654601,-457.653657,-457.695566,32.433,-1497.8878283421,-1505.9211985601,-1514.218122558,-1395.270026554
gdb_96820,CN=C1OC(C#C)C1C,2.9928,1.11092,0.9306,1.8994,81.98,-0.2513,0.0113,0.2626,1313.2063,0.145056,-401.911245,-401.901506,-401.900562,-401.946375,34.535,-1777.697856496,-1787.5848883,-1797.660800313,-1656.864723456
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_91168,CC1OC2C=CC1C2O,2.43099,1.84518,1.51042,1.4438,74.5,-0.2436,0.0029,0.2465,968.1266,0.161009,-423.026757,-423.019312,-423.018367,-423.058081,30.81,-1862.110994685,-1874.326084879,-1884.994365388,-1732.2561647521
gdb_99569,NCC(C#N)C(N)C#N,2.26886,1.22169,0.83928,5.7829,73.38,-0.2583,0.0044,0.2627,1331.9103,0.136338,-414.194326,-414.184284,-414.18334,-414.229808,35.071,-1645.854450542,-1654.661539357,-1664.144455365,-1531.259384471
gdb_81026,CC12CC(OCO1)C2O,2.27246,1.83034,1.59269,2.1598,70.16,-0.2384,0.0799,0.3183,964.901,0.159596,-460.144582,-460.136462,-460.135518,-460.176733,32.059,-1799.3713898471,-1811.162283957,-1821.831191975,-1669.779486185
gdb_69322,CC12CC1C(C)(C)OC2,2.78674,1.34711,1.26757,1.4773,85.17,-0.2434,0.0846,0.3281,1171.8474,0.204689,-388.304103,-388.294713,-388.293769,-388.337235,37.171,-2172.1387187341,-2186.6881424081,-2199.729034446,-2016.9325252011
gdb_125443,Cc1nc(nn1C=O)N,2.5499,1.48482,0.94457,3.5228,72.87,-0.2289,-0.0472,0.1817,1174.0269,0.113536,-450.179439,-450.171124,-450.17018,-450.212409,30.203,-1500.17949121,-1508.292555071,-1516.589479069,-1397.123060631
gdb_41297,C1CC23OC4CC2C4C13,3.61302,1.73595,1.62723,1.3617,78.64,-0.231,0.0807,0.3117,905.9904,0.161884,-385.804565,-385.798401,-385.797457,-385.834573,27.368,-1859.3593677201,-1872.378924452,-1883.04783247,-1728.934759615
gdb_54815,CC(=O)C1C2OC=NC12,3.36042,1.42665,1.30362,3.2713,69.25,-0.239,-0.017,0.222,1015.4321,0.124234,-437.8946,-437.886856,-437.885911,-437.927334,28.66,-1630.9197363421,-1640.2809156041,-1649.170208098,-1521.698029838
gdb_75621,CC1C(=O)C(O)C11CN1,2.04038,1.77167,1.10296,2.8423,72.38,-0.2401,-0.0334,0.2067,1117.2897,0.145545,-439.055595,-439.046219,-439.045275,-439.090012,33.777,-1731.6029278831,-1741.717117945,-1751.793029958,-1610.066357254
gdb_112488,COC1OC(C=C1)=NC,2.94329,1.19053,0.8921,2.2523,80.11,-0.2436,-0.0332,0.2104,1315.9216,0.146558,-439.097065,-439.087894,-439.08695,-439.131985,32.252,-1757.6257261131,-1767.8685555201,-1777.944467533,-1636.404792511
gdb_105830,CC1C2OC(=N)C12CO,2.39045,1.47886,1.17327,2.5136,73.47,-0.2609,0.0122,0.2731,1120.1764,0.146827,-439.053908,-439.045077,-439.044133,-439.087566,32.766,-1730.5443202,-1741.000502667,-1751.07641468,-1608.53147024
gdb_67126,CC12C3CCC=C1CN23,2.52952,1.74873,1.59024,1.4171,85.1,-0.2223,-0.0087,0.2136,986.069,0.172319,-365.936786,-365.92915,-365.928206,-365.968261,31.256,-1930.058296714,-1943.0427129421,-1954.304616965,-1793.8166801791
gdb_47776,O=C1NCCCC1C#C,2.67878,1.40851,0.97891,4.1602,78.42,-0.2402,0.0237,0.2638,1194.197,0.14896,-401.962105,-401.953658,-401.952714,-401.995388,32.122,-1809.612964236,-1820.310737668,-1830.386649681,-1687.620822073
gdb_25824,c1cc([nH]c1C(=O)N)O,4.0542,1.07496,0.85726,4.4821,73.25,-0.2004,-0.0097,0.1907,1257.7144,0.114125,-454.014868,-454.006693,-454.005749,-454.047595,31.04,-1557.78481741,-1565.98636004,-1574.283284038,-1454.93609231
gdb_81652,CC1C2CC1C=CCC2,2.68813,1.49797,1.22919,0.31,90.12,-0.2276,0.0234,0.251,1148.3639,0.208697,-351.158484,-351.150325,-351.149381,-351.190584,33.427,-2217.437338426,-2232.7598531881,-2245.800745226,-2061.8395792771
gdb_118796,CCCC1(C)NC1C#N,2.17177,1.07028,0.81502,4.9278,84.45,-0.2686,0.018,0.2865,1490.7778,0.18148,-383.271977,-383.261817,-383.260872,-383.307439,36.881,-1991.446874675,-2003.7353834221,-2015.589655941,-1850.7135487181
gdb_11816,CC1NC2(CC2)C1=O,3.55558,1.72795,1.36368,2.4812,70.48,-0.2307,-0.022,0.2087,949.8577,0.141365,-363.846685,-363.838761,-363.837817,-363.879048,29.466,-1641.033926404,-1651.17070679,-1660.654250307,-1527.591594366
gdb_14239,CC1OC2C(C)OC12,3.31791,1.84605,1.82903,1.0127,67.46,-0.2432,0.0684,0.3116,857.0535,0.153246,-384.907969,-384.900396,-384.899452,-384.939606,28.837,-1691.418506541,-1702.66409533,-1712.740634852,-1570.88720533
gdb_88609,CC1CC1C1C2CC1O2,3.53,1.11699,1.01367,2.1142,82.03,-0.2313,0.0788,0.3101,1261.0113,0.182349,-387.000858,-386.992502,-386.991557,-387.034362,32.575,-1982.1923719431,-1995.6135344351,-2007.467806954,-1840.5905735301
gdb_4130,CC(=NO)C1CC1O,3.24462,1.53269,1.22454,1.9277,68.61,-0.2297,-0.0006,0.2292,1020.2299,0.139953,-400.944721,-400.935966,-400.935021,-400.978794,31.886,-1565.876545965,-1575.491238863,-1584.974154871,-1453.251230645
gdb_32293,CNc1ccc[nH]c1=O,2.73308,1.49614,0.97353,2.2167,83.15,-0.1785,-0.0105,0.168,1177.6023,0.138403,-418.08288,-418.07464,-418.073696,-418.115883,31.031,-1736.796192367,-1746.734679909,-1756.217595917,-1621.005721651
gdb_34788,C#CC1C2CC1(O2)C#C,2.44482,1.51652,1.10385,1.6151,79.15,-0.247,0.0067,0.2538,1094.5494,0.109905,-383.346069,-383.338086,-383.337142,-383.378482,31.081,-1572.3342410841,-1580.6581479691,-1588.955071967,-1470.1607156681
gdb_117468,CCOC(=O)COC=O,6.33944,0.65338,0.60838,5.7611,67.75,-0.2767,-0.0091,0.2676,1785.4423,0.132881,-496.152768,-496.142795,-496.141851,-496.189605,33.19,-1668.1749456721,-1677.025332608,-1686.508248616,-1554.638487284
gdb_128683,COc1cc([nH]n1)CO,6.19933,0.8483,0.75778,2.977,72.6,-0.2099,0.0287,0.2386,1466.5315,0.136443,-455.150632,-455.141578,-455.140634,-455.184974,32.132,-1642.635329372,-1652.062397079,-1661.545313087,-1527.4290695351
gdb_105120,CCC1(CC1C#C)C#N,2.3674,1.21002,0.9593,3.7627,84.44,-0.2636,0.0064,0.2701,1281.9644,0.145619,-364.78908,-364.779504,-364.77856,-364.823519,35.145,-1837.7140722741,-1847.7040155541,-1857.779927567,-1716.703354187
gdb_12414,CC1CCOCC1O,2.91803,1.96811,1.45419,1.7597,70.38,-0.2475,0.0767,0.3242,938.7038,0.17873,-386.153341,-386.145487,-386.144543,-386.184978,30.894,-1845.0490249751,-1857.8953892231,-1869.157920755,-1711.146761992
gdb_2394,CC1CC11COC1,5.1557,1.98031,1.76171,1.9371,64.33,-0.2394,0.0717,0.3111,779.4214,0.148148,-309.681554,-309.674444,-309.6735,-309.712606,26.22,-1589.864960017,-1600.512532729,-1609.996703755,-1478.349708118
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_97438,CN=COCC(O)C#C,5.14513,0.67843,0.62855,3.8875,79.98,-0.2443,0.0176,0.2619,1762.1543,0.143713,-439.032304,-439.021871,-439.020927,-439.068533,36.453,-1716.9876157641,-1726.438528813,-1736.514440826,-1596.588091443
gdb_40919,C1CC2(C1)CC1CCC21,3.66044,1.21745,1.12473,0.1027,88.84,-0.2513,0.0822,0.3335,1210.2049,0.207552,-351.119744,-351.111612,-351.110668,-351.152851,32.645,-2193.1276397661,-2208.4670972711,-2221.507989309,-2038.1617821801
gdb_4724,Cc1coc(n1)C#C,6.77206,1.35128,1.13441,1.3315,71.92,-0.2323,-0.035,0.1973,999.7129,0.094967,-361.46761,-361.460404,-361.459459,-361.499049,26.233,-1403.846192057,-1410.879312929,-1417.990244917,-1316.565965247
gdb_110537,COC1C2C3OC1C23O,3.77557,1.21402,1.13955,1.6487,68.14,-0.2325,0.0653,0.2979,1116.7048,0.134577,-458.867598,-458.859564,-458.858619,-458.900435,30.409,-1625.9040569051,-1635.9718113011,-1645.4540998,-1510.1135861891
gdb_72083,CC12CC3OC1C2C=C3,2.95471,1.77851,1.61427,1.4341,78.6,-0.2215,0.0154,0.2368,934.3249,0.161893,-385.899402,-385.892508,-385.891563,-385.9301,29.228,-1918.8704387531,-1931.4319139151,-1942.100194424,-1788.878811858
gdb_12755,OC12CC1CC2C#C,3.2973,1.77,1.48645,0.7787,70.44,-0.2465,0.0463,0.2927,894.9195,0.129206,-346.535625,-346.527984,-346.52704,-346.567211,29.637,-1594.787768122,-1604.2142083201,-1613.104755832,-1487.851449396
gdb_18788,O=C1C2OC3CN1C23,3.94717,2.53596,2.11136,3.7133,57.21,-0.238,-0.029,0.2089,659.2009,0.097009,-398.539808,-398.534345,-398.533401,-398.569289,21.483,-1312.4752340761,-1320.601475626,-1327.713035123,-1223.7103209721
gdb_100779,CCC(C)C(C)C1CO1,3.03612,0.89458,0.73355,1.7463,88.96,-0.2611,0.0825,0.3436,1635.0176,0.226666,-389.478829,-389.467788,-389.466844,-389.515427,40.445,-2281.4382363541,-2296.7287481571,-2310.955632205,-2115.0360272431
gdb_25400,N=C1NC=CN=C1C=O,2.78292,1.57207,1.00458,7.1181,77.84,-0.2227,-0.0888,0.1339,1088.301,0.102436,-432.897165,-432.889673,-432.888729,-432.929712,27.602,-1471.996807002,-1479.738385535,-1487.442313528,-1375.668527921
gdb_71204,OC12CN3C(C=CC1)C23,2.65502,2.0314,1.45102,2.5959,75.38,-0.2182,0.0021,0.2203,925.7034,0.149358,-401.91046,-401.903425,-401.902481,-401.941265,29.512,-1777.205261931,-1788.7890780711,-1798.864990084,-1653.658152466
gdb_27643,Cc1c(nc(o1)C)C#C,2.96129,1.29115,0.90931,2.1235,82.4,-0.2192,-0.0092,0.2101,1255.2102,0.122423,-400.772641,-400.763638,-400.762693,-400.806439,32.398,-1691.0652189741,-1699.6369919141,-1708.526284408,-1582.767205718
gdb_15424,CCCC1CC1CC,4.56135,0.82818,0.7632,0.0956,86.57,-0.2612,0.0923,0.3535,1628.5479,0.222675,-314.271729,-314.261686,-314.260742,-314.307125,36.563,-2192.005026165,-2207.0332392061,-2220.667754758,-2034.231693313
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_131234,c1c(cn(n1)CC#N)O,4.08687,0.97589,0.86027,3.4469,69.14,-0.2274,-0.003,0.2244,1281.3856,0.101882,-432.880894,-432.872804,-432.87186,-432.915009,28.739,-1461.7866080631,-1469.152936214,-1476.8568642071,-1366.442263094
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_25897,Cc1cocc1C(=O)C,2.57267,1.49878,0.95823,2.1328,76.26,-0.2355,-0.0387,0.1968,1192.523,0.134992,-421.886244,-421.877432,-421.876488,-421.920152,31.805,-1774.280442482,-1783.860622385,-1793.343538393,-1659.418057577
gdb_63233,CC1(C)N=COC2CC12,2.5325,1.65244,1.36913,1.8564,78.93,-0.2426,0.0278,0.2703,1044.0546,0.171266,-403.153201,-403.144859,-403.143914,-403.185721,33.068,-1929.184804186,-1941.725571551,-1952.986848065,-1793.342910884
gdb_37416,C1C2OC3C4NC4C2C13,3.66944,1.82238,1.68373,1.0725,73.21,-0.2343,0.0804,0.3146,858.8517,0.152291,-401.899999,-401.894276,-401.893332,-401.929689,25.549,-1770.640890282,-1783.04799823,-1793.123910243,-1646.394108282
gdb_129103,N=C1CC2=C(N1)N=NN2,5.09384,1.30771,1.04829,2.0697,70.07,-0.212,-0.0137,0.1983,1048.1717,0.104475,-429.045011,-429.038164,-429.037219,-429.076367,26.248,-1403.896392777,-1412.042087106,-1419.74538759,-1306.460560311
gdb_63980,CC1(C)CC2COCC12,2.83464,1.41356,1.2517,1.4195,84.52,-0.2475,0.0795,0.3271,1142.791,0.207009,-388.295973,-388.287391,-388.286447,-388.328848,34.453,-2167.0370705641,-2182.0935215101,-2195.134413548,-2011.6696072181
gdb_122627,CC1OCC1OCCO,3.23638,0.87468,0.74167,1.2617,75.71,-0.251,0.068,0.319,1557.5582,0.180776,-461.329498,-461.319447,-461.318503,-461.366079,35.509,-1915.0652241771,-1927.4215038961,-1939.2764039241,-1774.8822236131
gdb_122412,C1C(CC1=O)OCCO,4.43543,0.70325,0.68887,2.6345,73.47,-0.2474,-0.0262,0.2212,1657.2727,0.156777,-460.154599,-460.145141,-460.144196,-460.19041,34.025,-1805.6571475001,-1816.6084345681,-1827.2767150771,-1678.361926778
gdb_84448,CC12COC1C(O)C=C2,2.77549,1.60225,1.27814,2.942,75.75,-0.2463,0.0081,0.2544,1044.7125,0.160069,-423.018103,-423.01012,-423.009176,-423.050282,31.54,-1856.6805317991,-1868.558022151,-1879.2269301691,-1727.362222061
gdb_28035,Cc1cn(cn1)CC#C,3.96618,0.96895,0.84547,3.2495,81.05,-0.2165,0.0212,0.2377,1375.3707,0.135694,-380.87333,-380.86446,-380.863515,-380.908051,31.988,-1741.97753418,-1751.5213185611,-1761.00360706,-1627.521147598
gdb_59778,CC(O)C1OCCC=C1,3.16537,1.15221,0.89977,1.4732,81.3,-0.2405,0.0231,0.2636,1332.695,0.182465,-424.233831,-424.224713,-424.223769,-424.267638,34.879,-1991.7091734371,-2004.6515465621,-2016.50644659,-1850.041486579
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_113143,CC#CC1(C)NC1CO,2.10395,1.01794,0.75451,2.3961,85.5,-0.2345,0.0441,0.2785,1571.9378,0.168593,-403.098592,-403.087891,-403.086947,-403.135959,37.579,-1894.917165205,-1905.9776388391,-1917.239542862,-1762.1168080261
gdb_75308,CC1=CCC2CC12C#C,2.36561,1.64914,1.16194,0.6502,88.43,-0.2203,0.0214,0.2417,1118.9324,0.158561,-348.730769,-348.722228,-348.721284,-348.763403,33.637,-1949.7275663191,-1961.256161667,-1971.925069685,-1821.20682052
gdb_61895,CC(CCC#C)C(C)=O,3.45643,0.711,0.65427,2.8206,85.47,-0.2423,-0.0127,0.2296,1769.3471,0.178319,-387.084943,-387.07382,-387.072876,-387.122438,39.146,-2034.9564662081,-2046.6413112971,-2058.496211325,-1895.8590562141
gdb_22276,CC(=NO)C1CC(=O)N1,3.72921,0.92026,0.81802,3.9374,72.91,-0.2478,-0.0035,0.2443,1387.5372,0.133929,-455.126411,-455.116975,-455.116031,-455.162001,33.49,-1627.4364338831,-1636.623793152,-1646.10670916,-1513.013305278
gdb_53984,CC(O)(CC=O)C(N)=O,2.96712,1.11645,1.03426,1.3111,68.35,-0.2441,-0.041,0.2031,1212.5196,0.144417,-476.274836,-476.264832,-476.263887,-476.309882,36.525,-1732.5027757891,-1742.2222626901,-1752.2975471941,-1611.1048846491
gdb_126610,CCCn1ccc(n1)C,4.17868,0.839,0.74266,1.8771,87.19,-0.227,0.0313,0.2583,1619.129,0.183102,-383.309942,-383.300293,-383.299349,-383.345567,34.62,-2015.27025386,-2027.8794197061,-2039.734319734,-1874.6392118701
gdb_81027,CC12CCCC(O1)C2O,2.41413,1.71338,1.31762,1.1694,77.11,-0.2438,0.0817,0.3255,1063.8311,0.183667,-424.227761,-424.219437,-424.218493,-424.259968,33.531,-1987.9001938071,-2001.3408090781,-2013.1957091061,-1845.2284925491
gdb_58633,CC(C)C1(CN1)C1CO1,2.45851,1.27164,1.07514,2.3044,81.52,-0.2399,0.0715,0.3115,1259.4173,0.193253,-404.300197,-404.290541,-404.289597,-404.334822,36.396,-2021.0834972361,-2034.5768232631,-2047.024719296,-1873.191548607
gdb_6917,CC1(C)CC1CC=O,4.56516,0.98238,0.93632,2.9717,77.05,-0.2423,-0.0179,0.2244,1308.5774,0.174323,-349.010284,-349.000891,-348.999947,-349.044785,33.855,-1891.9553227251,-1903.8365781311,-1915.099109663,-1760.10626919
gdb_119384,COCC12CC(N1)C2O,3.28674,1.0367,0.91926,1.9548,76.73,-0.2457,0.08,0.3256,1347.3535,0.170867,-440.201434,-440.192622,-440.191678,-440.235488,33.058,-1822.7755930201,-1835.020803646,-1846.282707669,-1687.640274852
gdb_85504,CC1NC(=O)OC1C=O,2.62204,1.42816,1.08576,5.9062,65.35,-0.2703,-0.0446,0.2258,1104.5771,0.123828,-475.077656,-475.069283,-475.068339,-475.111217,30.155,-1609.113171083,-1618.079019675,-1626.968939678,-1500.15439085
gdb_95095,CC1CCN2CC12C#N,2.36566,1.60263,1.17652,4.965,79.55,-0.2568,0.0189,0.2757,1105.4084,0.160843,-382.075662,-382.067441,-382.066496,-382.108226,31.798,-1868.6000652541,-1880.328208464,-1890.996488973,-1739.419179987
gdb_75306,CC1=CCC2CC1(O)C2,2.36503,1.86476,1.265,1.2299,83.45,-0.2224,0.0265,0.2489,1066.9434,0.183425,-387.097294,-387.089073,-387.088129,-387.129281,33.697,-2042.706829867,-2056.2127060741,-2068.067606102,-1900.1531003011
gdb_96470,OC1COCCC2NC12,2.255,1.83433,1.28705,3.8703,74.43,-0.2365,0.0613,0.2978,1040.6264,0.173539,-440.255647,-440.247844,-440.2469,-440.287603,31.428,-1856.7947384371,-1869.673105644,-1880.935009667,-1720.342906387
gdb_104665,CCC1(OC)C(C)C1C,1.81559,1.36801,1.07425,1.0727,89.33,-0.2362,0.0765,0.3127,1356.979,0.225762,-389.478124,-389.466611,-389.465667,-389.514384,41.82,-2280.995842509,-2295.990170064,-2310.217054112,-2114.381535356
gdb_123150,COCCCCC(C)O,5.90329,0.43473,0.41764,0.4435,87.71,-0.2493,0.0723,0.3216,2670.0694,0.225986,-426.623,-426.611087,-426.610143,-426.661415,41.626,-2235.2309836301,-2249.9736800761,-2264.200564124,-2069.7129347
gdb_119468,CCOC12CC1C(O)C2,4.91764,0.83196,0.79224,1.5768,79.98,-0.2377,0.0759,0.3136,1523.0444,0.180814,-424.186257,-424.176707,-424.175763,-424.221122,35.56,-1961.8560602711,-1974.5273495081,-1986.382249536,-1820.852277935
gdb_131818,c1cn(nn1)CCCO,5.53079,0.67696,0.65945,3.0793,74.16,-0.2574,0.0001,0.2575,1687.9848,0.148803,-435.257636,-435.24881,-435.247866,-435.292899,31.047,-1697.510363913,-1707.9690564161,-1718.044968429,-1576.144475732
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_59924,CC(C)CC(C#C)C#C,2.20989,0.98692,0.8118,0.7201,90.54,-0.2593,0.035,0.2943,1532.81,0.178377,-349.891868,-349.880973,-349.880029,-349.928077,40.08,-2050.476018796,-2062.3045634461,-2074.159463474,-1910.8276559
gdb_72337,CC12CC=CC1N1CC21,2.27063,2.09137,1.52962,1.8523,82.26,-0.2227,0.0118,0.2345,967.8343,0.172621,-365.978001,-365.970581,-365.969637,-366.009248,30.786,-1955.9210801491,-1969.0410383211,-1980.302942344,-1819.5363915621
gdb_106014,OCC12C3C4C3N1CC24,3.39412,1.66242,1.46665,2.0005,73.59,-0.2243,0.0666,0.2909,936.5038,0.149493,-401.846587,-401.839702,-401.838758,-401.87789,28.217,-1737.1243795741,-1748.802322064,-1758.878234077,-1613.8897695911
gdb_44271,O=C1OC2C1OCC2=O,3.23042,1.52021,1.2272,2.6103,57.82,-0.2654,-0.0661,0.1994,959.7963,0.089303,-493.722563,-493.71563,-493.714685,-493.754526,25.356,-1398.9026761551,-1406.1064794751,-1413.216783954,-1309.049662445
gdb_76902,CC1C(O)C2OCOC12,2.29995,1.85749,1.45143,1.0815,69.41,-0.2542,0.0592,0.3134,982.2319,0.160108,-460.147394,-460.139158,-460.138213,-460.180297,31.197,-1801.1359451551,-1812.854048221,-1823.52232873,-1672.0159282611
gdb_76202,CC1C(C)(O)C11CCO1,2.16787,1.47374,1.21707,1.2546,79.46,-0.2194,0.0648,0.2842,1172.2335,0.179843,-424.194829,-424.184848,-424.183904,-424.229291,36.897,-1967.2350674191,-1979.635900277,-1991.490800305,-1825.978398956
gdb_128980,c1c[nH]nc-2ncnc12,4.01727,1.78623,1.23645,5.8296,74.68,-0.2441,-0.0715,0.1726,904.7312,0.095141,-411.83192,-411.826301,-411.825357,-411.86183,22.565,-1419.126663716,-1427.155013862,-1434.26594585,-1327.777041041
gdb_73211,CC12COC1CN=CO2,2.44744,1.82451,1.44077,2.7224,71.72,-0.2447,0.0234,0.268,976.9285,0.14845,-439.081637,-439.073786,-439.072842,-439.11438,29.752,-1747.9445172611,-1759.015658548,-1769.091570561,-1625.357496566
gdb_117598,CCNC(C)(C#C)C#N,2.08864,1.14337,0.95527,4.2751,82.56,-0.2451,0.0056,0.2507,1365.4415,0.156057,-382.033242,-382.022664,-382.02172,-382.068788,38.126,-1841.981133474,-1852.2302379711,-1862.899145989,-1714.671480045
gdb_110668,CCN1C2C3OCC1C23,3.08594,1.45949,1.34729,0.8622,77.91,-0.1942,0.0874,0.2816,1059.3383,0.172356,-403.09498,-403.087355,-403.086411,-403.127084,30.394,-1892.650602697,-1905.641294015,-1916.903198038,-1756.547665651
gdb_79572,CC1C2C3CC3(C)C12C,2.04038,1.64098,1.4649,0.2464,89.71,-0.2464,0.0912,0.3376,1119.2063,0.205019,-351.125937,-351.116616,-351.115672,-351.159029,36.735,-2197.0138030031,-2211.6071523071,-2224.648044345,-2042.038532782
gdb_80346,NC12C(O)C1NC2C#N,2.22514,1.54253,1.3586,6.4964,69.16,-0.2293,0.0101,0.2394,1024.6592,0.124667,-434.009759,-434.001338,-434.000393,-434.042551,31.98,-1542.307935434,-1551.243663594,-1560.132956088,-1432.762434286
gdb_6991,CC1OCOC1(C)C,2.55714,2.21119,1.68261,1.2207,70.06,-0.2442,0.0793,0.3235,900.8334,0.175761,-386.1553,-386.14657,-386.145625,-386.188102,32.75,-1846.2783151061,-1858.57498147,-1869.836885493,-1713.107100108
gdb_64215,CC1(C)OCC1N1CC1,2.71306,1.2289,1.07022,2.4286,82.66,-0.2374,0.0807,0.3181,1256.4345,0.192424,-404.305195,-404.295608,-404.294663,-404.339867,35.946,-2024.2197872181,-2037.756411366,-2050.20367989,-1876.3573315121
gdb_71305,OC12CC3C1N3CCC2,2.55826,1.89205,1.42219,2.1534,77.58,-0.2247,0.0739,0.2986,980.5168,0.173174,-403.111643,-403.104254,-403.10331,-403.142837,30.994,-1903.1067851641,-1916.2455686061,-1927.507472629,-1766.4328149281
gdb_83750,OC1C2OCC3(CN3)C12,2.78403,1.58813,1.36694,2.7071,70.88,-0.2343,0.0655,0.2998,1000.6385,0.148622,-439.024929,-439.017263,-439.016319,-439.057189,30.167,-1712.3597368891,-1723.5469673411,-1733.622879354,-1589.469629347
gdb_41715,C1CC2C3OC=NC2C13,3.79336,1.63382,1.51682,2.0258,73.92,-0.2405,0.0171,0.2576,918.7182,0.152512,-401.952057,-401.945919,-401.944974,-401.982221,26.005,-1803.3077538041,-1815.454445517,-1825.529730021,-1679.35841107
gdb_76610,CC1C(O)C1C(=O)C=O,2.72986,1.10757,1.0702,1.6604,72.38,-0.252,-0.0987,0.1533,1214.9603,0.133245,-458.969322,-458.960171,-458.959227,-459.003508,33.13,-1689.7367824211,-1699.103609264,-1708.586525272,-1574.7928213461
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_17611,CC(C)C(=O)C1CO1,4.01729,1.30827,1.12491,3.4331,68.75,-0.2468,-0.0298,0.217,1108.1578,0.151225,-384.936244,-384.927229,-384.926285,-384.970529,31.695,-1709.161323516,-1719.5020443271,-1729.578583849,-1590.291666137
gdb_36967,C1CN1CCCN2CC2,6.58863,0.54772,0.54167,1.1923,88.29,-0.2302,0.09,0.3201,2108.3796,0.205584,-384.402327,-384.392629,-384.391684,-384.438242,35.422,-2072.900052911,-2087.2555763041,-2100.295840833,-1919.080026759
gdb_122230,COCCC1(CO)CO1,3.49648,0.73804,0.67935,1.1406,75.73,-0.2561,0.0845,0.3406,1719.9192,0.180275,-461.324387,-461.314081,-461.313136,-461.360734,36.507,-1911.8580256781,-1924.0542906021,-1935.908563121,-1771.5281880081
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_36379,N#CCN1CC1C1CN1,2.54323,1.19522,1.00736,3.6496,76.82,-0.2414,0.0135,0.255,1234.59,0.148049,-398.07033,-398.061567,-398.060623,-398.104701,31.746,-1716.650015922,-1727.1488690011,-1737.224781014,-1594.980413385
gdb_86139,CC1CC(O)C(=O)C1C,2.38094,1.42383,0.99604,2.777,77.92,-0.2487,-0.0277,0.221,1240.9965,0.18194,-424.265571,-424.256234,-424.255289,-424.299468,35.704,-2011.6263090971,-2024.431257751,-2036.2855302701,-1870.015098049
gdb_121934,CCCCC(O)C1CN1,4.31326,0.5966,0.55248,1.7192,86.66,-0.2449,0.0718,0.3167,2088.083,0.216158,-405.525711,-405.514745,-405.513801,-405.562888,39.335,-2162.2529419481,-2176.7013366731,-2190.335224716,-2002.591434515
gdb_86603,CN1CC(N2CC2)C1=O,3.2179,1.22245,1.04976,2.6154,77.85,-0.2197,0.0279,0.2477,1208.1933,0.159402,-419.191899,-419.18289,-419.181945,-419.226217,32.229,-1804.863976124,-1816.097014733,-1826.765295242,-1676.527717971
gdb_13153,C#CC(=O)C1COC1,4.24991,1.43935,1.17166,3.357,64.52,-0.2556,-0.0667,0.1889,982.876,0.105343,-382.487565,-382.479665,-382.47872,-382.52132,27.121,-1428.2964527331,-1435.7826351031,-1443.486563096,-1335.836139128
gdb_26543,Cc1c(c(=O)nc[nH]1)O,2.43084,1.86599,1.06266,6.5853,72.28,-0.218,-0.0259,0.1921,1058.7109,0.11431,-454.018966,-454.01116,-454.010216,-454.051371,29.167,-1560.3563492921,-1568.7894427431,-1577.0863667411,-1457.3055662941
gdb_126119,CCC(=O)c1cnno1,4.61218,1.00599,0.83427,2.0995,69.8,-0.28,-0.0902,0.1898,1316.8251,0.110878,-453.943754,-453.93533,-453.934386,-453.977932,29.288,-1513.1601423841,-1521.2054352731,-1529.5023592711,-1411.2219328431
gdb_105695,COC1(COC=N)CC1,2.59954,1.10527,0.90963,4.3151,78.2,-0.2482,0.0316,0.2798,1356.3565,0.168833,-440.250096,-440.24021,-440.239266,-440.285714,35.383,-1853.3114359781,-1864.882701938,-1876.144605961,-1719.157541886
gdb_83715,CN1C2CCC2OC1=O,2.74298,1.69325,1.19488,4.783,71.82,-0.2423,0.0575,0.2998,1048.859,0.1492,-439.130015,-439.122023,-439.121079,-439.163004,29.61,-1778.3021476631,-1789.2848101811,-1799.360722194,-1655.869494182
gdb_115338,CCC1CCC(O)C1C,3.01696,1.01245,0.8651,1.4984,87.62,-0.2521,0.0684,0.3205,1467.7304,0.22924,-389.512764,-389.50246,-389.501516,-389.547812,39.126,-2302.7327542691,-2318.4857402051,-2332.712624253,-2135.3579062081
gdb_125301,CC1=CCc2c1onc2,3.08298,1.66367,1.09514,3.6246,78.31,-0.2204,-0.0308,0.1896,1060.4917,0.125792,-400.756165,-400.748965,-400.748021,-400.787738,27.738,-1680.7263806901,-1690.4295523571,-1699.31947236,-1571.0321599091
gdb_117567,CCOC(C#C)C1CO1,2.23126,1.08651,0.77025,1.6585,78.64,-0.265,0.0292,0.2942,1496.0816,0.155536,-422.953301,-422.943181,-422.942237,-422.989428,35.616,-1816.0166935811,-1826.5531972,-1837.222105218,-1689.1757893751
gdb_91508,CC(=O)C12CN1CC2O,2.64083,1.43575,1.1069,1.2844,72.91,-0.2431,-0.0262,0.2168,1132.4422,0.146082,-439.056833,-439.047878,-439.046934,-439.090735,32.998,-1732.379784025,-1742.7581553761,-1752.834067389,-1610.5200462611
gdb_123911,c1cnn2c1NCCC2,3.49683,1.60677,1.14834,3.8066,78.39,-0.191,0.0428,0.2338,1046.4945,0.152753,-398.159021,-398.151856,-398.150912,-398.190642,28.315,-1772.304416641,-1783.8060291021,-1793.881941115,-1648.9091643541
gdb_120812,OCCC1OC1CC#N,4.55905,0.63544,0.60543,4.8171,73.67,-0.2782,0.029,0.3073,1802.051,0.145885,-439.069842,-439.060014,-439.05907,-439.106191,33.901,-1740.5430486061,-1750.3736046,-1760.449516613,-1620.218825365
gdb_78863,CC1C2C3C2C2(CC2)C13,2.68341,1.74518,1.32733,0.3399,85.99,-0.236,0.0946,0.3306,1048.0712,0.183314,-349.888061,-349.880359,-349.879415,-349.91969,31.993,-2048.087092033,-2061.9192729201,-2073.774172948,-1905.5647379171
gdb_49465,O=CC1C2OC(=O)OC12,3.21412,1.29141,1.16402,4.459,58.88,-0.268,-0.046,0.2219,1034.2819,0.088688,-493.72592,-493.71879,-493.717846,-493.75831,25.718,-1401.0092238681,-1408.089407915,-1415.200339903,-1311.424156501
gdb_107791,CCC12CC3C(C1C)N23,2.43403,1.58876,1.25565,1.6934,84.59,-0.2375,0.0684,0.3059,1128.4533,0.194581,-367.169128,-367.160404,-367.159459,-367.202268,34.061,-2075.5123728781,-2089.5911648021,-2102.038433326,-1926.9445970561
gdb_4149,ON=C1CCC1C#N,3.338,1.54228,1.12623,4.1953,66.16,-0.2657,-0.0185,0.2472,1006.2356,0.106697,-378.679221,-378.671532,-378.670588,-378.71184,27.453,-1387.687207798,-1395.3051670581,-1403.00972256,-1294.153853803
gdb_131981,c1c(c(no1)N(=O)=O)N,2.81919,1.66991,1.05028,5.2102,62.16,-0.2421,-0.0992,0.1429,1014.3636,0.077647,-505.836463,-505.82925,-505.828305,-505.868574,26.565,-1160.896670072,-1167.03496311,-1173.552271584,-1077.153711495
gdb_99916,NC(CO)(C#N)C1CO1,2.28459,1.36811,1.05908,3.8851,68.41,-0.2714,0.0128,0.2842,1162.4438,0.13523,-455.114239,-455.105039,-455.104095,-455.148225,33.677,-1619.798394335,-1629.133845728,-1638.616761736,-1504.368741294
gdb_85326,CN1CC(=O)C2CCC12,2.35053,1.73568,1.14454,2.9114,79.01,-0.2139,-0.0193,0.1945,1110.051,0.171725,-403.15361,-403.145401,-403.144457,-403.186457,31.661,-1929.441455367,-1942.065681429,-1953.327585452,-1793.804757508
gdb_97631,COC(C#C)C#CCO,2.31575,0.81926,0.63323,1.3238,80.21,-0.2635,0.0083,0.2717,1728.8228,0.131674,-421.727256,-421.716582,-421.715638,-421.764619,36.386,-1674.5140415901,-1682.9257997351,-1692.408715743,-1561.81970028
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_87131,CC1(CN1)C1(C)CC1O,2.05273,1.56064,1.32227,2.6465,81.5,-0.2193,0.0728,0.2921,1135.6001,0.193269,-404.310754,-404.301211,-404.300267,-404.344475,37.42,-2027.708109749,-2041.2723442931,-2053.720240326,-1879.248892984
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_77393,CC1C2(C)C3CN2C13C,2.1639,1.97049,1.25517,1.6177,86.81,-0.222,0.0848,0.3068,1106.143,0.192847,-367.137449,-367.128404,-367.12746,-367.17028,35.511,-2055.6335152671,-2069.5108768021,-2081.958772835,-1906.8718391641
gdb_42722,C#CC1C2C=CC1C2=O,3.83094,1.31476,1.21448,2.0082,76.2,-0.2514,-0.0076,0.2438,1025.2388,0.111974,-383.436981,-383.429617,-383.428673,-383.468676,28.92,-1629.3823392921,-1638.0946742481,-1646.391598246,-1526.7582624141
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_113595,OCC1OC11CCOC1,4.44656,0.91235,0.83857,1.7041,71.37,-0.2522,0.0654,0.3176,1386.5063,0.159149,-460.137599,-460.128889,-460.127945,-460.171802,32.098,-1794.9894945001,-1806.4101583001,-1817.079066318,-1666.685239306
gdb_30810,CCc1c(cc(o1)N)C,2.18356,1.37721,0.89571,1.3751,85.11,-0.1737,0.0451,0.2189,1349.9505,0.170385,-403.193565,-403.183722,-403.182778,-403.228353,36.054,-1954.5135774621,-1966.1124538181,-1977.374357841,-1820.0948745721
gdb_11562,CC(CO)CC1CO1,5.58441,0.92898,0.84406,2.6943,71.71,-0.2635,0.076,0.3395,1362.7873,0.175187,-386.114355,-386.104921,-386.103977,-386.148962,33.58,-1820.584959101,-1832.439859129,-1843.702390661,-1688.546397848
gdb_127285,Cn1cc2c(n1)COC2,4.86895,1.20562,0.98445,3.2604,76.58,-0.2253,0.0128,0.2381,1176.9453,0.138296,-418.016735,-418.008799,-418.007855,-418.050442,28.343,-1695.289609562,-1705.4188598401,-1714.901775848,-1579.940905182
gdb_26407,CC(C)Nc1cc[nH]c1,4.15005,0.89618,0.82237,1.3251,86.46,-0.1671,0.0558,0.223,1480.9205,0.183161,-383.302819,-383.293308,-383.292364,-383.337277,36.251,-2010.800507253,-2023.4962693411,-2035.351169369,-1869.43716226
gdb_104604,CC(C)CC1(CO)CN1,2.73867,0.92629,0.88357,2.8004,85.16,-0.2441,0.0666,0.3108,1502.292,0.216778,-405.528908,-405.518546,-405.517602,-405.564088,39.335,-2164.2590882211,-2179.0864983821,-2192.720386425,-2003.3444453151
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_116011,CCN1CCN=C1OC,2.00707,1.60913,0.99624,1.6394,80.88,-0.1993,0.0667,0.2661,1267.5444,0.183289,-420.42435,-420.414616,-420.413672,-420.459505,34.582,-1950.386450769,-1962.9416508411,-1974.796550869,-1809.204455877
gdb_127966,Cc1nn(c(=NC)o1)C,2.37081,1.48383,0.92877,1.743,79.54,-0.1961,0.0143,0.2103,1272.2182,0.146041,-435.284162,-435.274178,-435.273234,-435.320465,33.586,-1714.155667647,-1723.887704728,-1733.963616741,-1593.442388826
gdb_111635,CCC1C2OC=NC12C,2.51981,1.45933,1.17772,1.3545,78.5,-0.2378,0.0175,0.2553,1156.4613,0.170918,-403.15503,-403.146221,-403.145276,-403.188779,33.125,-1930.3325181471,-1942.5802388091,-1953.841515323,-1795.261833406
gdb_7625,C1C(CC1=O)C(=O)N,5.65754,1.15502,1.13627,4.9504,62.9,-0.2444,-0.0171,0.2273,1047.3395,0.117748,-399.843849,-399.835718,-399.834774,-399.877584,28.854,-1502.921078031,-1511.150231057,-1519.447782564,-1403.454626441
gdb_22838,C1CC(=NO)CCC=C1,2.7468,1.27972,0.97119,0.5239,83.78,-0.2334,0.0134,0.2468,1245.4206,0.172468,-403.124386,-403.11578,-403.114835,-403.158039,33.124,-1911.103132351,-1923.47823734,-1934.739513854,-1775.972206746
gdb_67933,CC12OC(=O)C1C2C=O,2.2347,1.50728,1.06025,4.2335,67.43,-0.2595,-0.0444,0.2152,1122.5184,0.110298,-457.772175,-457.76395,-457.763006,-457.805357,29.827,-1566.3678855121,-1574.538680201,-1582.835604199,-1464.164867173
gdb_53017,CC#CC12COCC1O2,4.58478,0.88693,0.82197,2.8289,79.07,-0.2456,0.0249,0.2704,1434.875,0.134798,-421.783811,-421.775063,-421.774119,-421.81917,31.051,-1710.0028130851,-1719.6231535641,-1729.106069572,-1596.050943739
gdb_97756,CCC#CC1CC(=O)N1,4.19421,0.65238,0.6275,4.0232,83.27,-0.2452,0.0277,0.2729,1829.0805,0.146505,-401.948926,-401.939266,-401.938322,-401.986521,33.779,-1801.3430231251,-1811.2796281401,-1821.355540153,-1682.0566997701
gdb_17729,C1N2C3C4CCC13C24,4.52281,2.47794,2.02413,2.0236,71.36,-0.2208,0.0844,0.3052,713.1506,0.145207,-326.617093,-326.61162,-326.610676,-326.646229,23.499,-1633.638732839,-1645.3141652931,-1654.79770881,-1518.42745293
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_87711,CC1CC2(CC2O)C1C,2.26151,1.30593,1.14622,1.458,85.62,-0.2305,0.0757,0.3062,1246.5224,0.203941,-388.265348,-388.255247,-388.254303,-388.30019,38.197,-2147.8196074391,-2161.9228722141,-2174.963764252,-1993.6864542961
gdb_81101,CC1C2CC1(C=O)C=C2,2.46723,1.66742,1.26476,2.6788,80.51,-0.237,-0.0258,0.2111,1053.7965,0.158885,-385.865833,-385.857694,-385.856749,-385.898559,31.709,-1897.8055891321,-1909.5858155891,-1920.254096098,-1769.0865504891
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_10022,CC#CC(CO)C#C,3.35093,1.0812,0.85143,1.6603,75.47,-0.2483,0.0331,0.2814,1335.3057,0.127253,-346.53849,-346.52878,-346.527836,-346.57512,33.183,-1596.5855814071,-1604.7137054841,-1613.604252996,-1492.8144180771
gdb_7496,CCOC1(COC1)C,3.84112,1.25564,1.14995,2.1833,71.45,-0.2449,0.0719,0.3168,1144.2758,0.174967,-386.115358,-386.10622,-386.105276,-386.149614,32.753,-1821.2143506281,-1833.25499332,-1844.517524852,-1688.955533716
gdb_54543,CC(=O)C12CC3C(O1)C23,3.39934,1.47844,1.23576,2.1281,71.83,-0.2399,-0.0278,0.2121,1029.9461,0.134316,-421.774797,-421.766915,-421.765971,-421.808096,29.86,-1704.346446959,-1714.5102102321,-1723.99312624,-1589.1019090731
gdb_78848,CC1C2C3C2C2(C)C1N32,2.74752,1.77774,1.46136,1.7682,80.71,-0.2178,0.0831,0.3009,999.7669,0.17193,-365.968215,-365.960597,-365.959653,-365.999793,31.044,-1949.780277075,-1962.7759884651,-1974.037892488,-1813.6032939671
gdb_127744,Cn1c(=O)nc(nn1)N,3.39267,1.50331,1.04853,2.9174,69.43,-0.2481,-0.073,0.1751,1064.5148,0.101718,-466.208297,-466.200157,-466.199212,-466.241122,29.257,-1369.683974588,-1377.017672271,-1384.720972755,-1272.913929171
gdb_74374,NC1=NC(COC1)C#N,2.72031,1.36642,1.09183,5.2427,71.71,-0.2487,0.0021,0.2508,1116.6476,0.126108,-434.084011,-434.075905,-434.074961,-434.116864,30.345,-1588.901733702,-1598.035127197,-1606.9250472,-1479.394510603
gdb_106493,CCC12CC(C1)CC2C,2.37041,1.48327,1.11893,0.13,91.96,-0.2819,0.0848,0.3667,1243.1522,0.230691,-352.362002,-352.352976,-352.352032,-352.395208,36.403,-2344.8040951741,-2361.3596651211,-2375.586549169,-2176.5293992071
gdb_18903,CC12C3C4C3C1OC24,3.50544,2.70066,2.19004,1.8034,66.37,-0.2417,0.0842,0.3259,700.4308,0.131374,-346.524019,-346.518101,-346.517156,-346.553625,24.53,-1587.5048986681,-1598.0125368731,-1606.902456876,-1479.3261121221
gdb_65094,CC1(CC1)C12CN1CC2,3.03423,1.32,1.19422,1.518,85.54,-0.2279,0.0874,0.3152,1167.9958,0.194609,-367.157835,-367.149185,-367.148241,-367.191009,34.326,-2068.425913741,-2082.5511413311,-2094.999037364,-1919.8794732251
gdb_114430,CCC1OC2C3OC1C23,3.82456,1.33117,1.19531,1.8913,73.97,-0.2174,0.0702,0.2876,1098.7107,0.159823,-422.979424,-422.971893,-422.970949,-423.011499,29.801,-1832.4091111881,-1844.5702356081,-1855.239143626,-1703.025540514
gdb_105388,CC1OC1(CO)CC=O,1.88952,1.24882,0.90478,2.2739,72.45,-0.2537,-0.0286,0.2251,1346.7448,0.155543,-460.14844,-460.138225,-460.137281,-460.185021,35.7,-1801.7923195691,-1812.268582324,-1822.937490342,-1674.9802807771
gdb_128477,Cc1c(n[nH]c1OC)C,2.93935,1.27547,0.95074,2.4253,79.01,-0.2194,0.0372,0.2567,1271.1182,0.15841,-419.229122,-419.219183,-419.218239,-419.264586,34.764,-1828.2217436311,-1838.87119887,-1849.540106888,-1700.6046107921
gdb_30846,CNc1c(cc(o1)N)N,2.34366,1.38839,0.91333,0.7787,78.53,-0.1638,0.05,0.2138,1280.0663,0.148449,-435.278172,-435.268718,-435.267774,-435.312225,35.113,-1710.396888737,-1720.461505588,-1730.537417601,-1588.271714666
gdb_89912,CN1CC2(CC12)NC=O,4.51018,0.96308,0.93353,2.7598,78.05,-0.211,0.0253,0.2363,1316.3011,0.158868,-419.178463,-419.169598,-419.168654,-419.212582,32.812,-1796.4327652001,-1807.7561651051,-1818.425073123,-1667.971632756
gdb_48610,O=CC12CN(C1)C2C#N,2.75559,1.36769,1.07056,2.1355,71.1,-0.252,-0.0592,0.1928,1098.332,0.11256,-416.735906,-416.728157,-416.727213,-416.768869,28.223,-1519.409504515,-1527.878993488,-1536.175917486,-1416.964895211
gdb_37611,C1C2C3C4C1N1C2C3C41,3.04209,2.5128,2.27094,1.6845,75.84,-0.2055,0.0752,0.2807,745.4078,0.152606,-364.744031,-364.739005,-364.738061,-364.773012,23.441,-1809.4454193331,-1822.2905285631,-1832.366440576,-1685.0097571241
gdb_35251,C#CC1OC1C1CCC1,3.06695,1.03242,0.87301,1.7952,82.26,-0.2579,0.0217,0.2796,1370.3698,0.158016,-385.820876,-385.812081,-385.811137,-385.855068,32.952,-1869.594667019,-1880.963247572,-1891.63215559,-1741.79555657
gdb_40058,C1NC11CC2COC1C2,3.15128,1.53815,1.44217,0.9639,77.69,-0.2332,0.0813,0.3145,1000.0867,0.174522,-403.131941,-403.1249,-403.123956,-403.16323,29.245,-1915.843962846,-1929.2011194201,-1940.463023443,-1779.229605965
gdb_115850,CN1C2CCC(CO)C12,2.66409,1.2395,1.08123,1.0691,81.73,-0.2155,0.0755,0.291,1232.6723,0.194991,-404.320443,-404.311223,-404.310279,-404.354337,34.851,-2033.7880444501,-2047.554964401,-2060.002860434,-1885.437386742
gdb_37016,C1C23CC=CC12C=CC3,3.13473,1.77271,1.50752,0.2719,83.99,-0.2164,0.0123,0.2287,946.0142,0.162159,-348.758801,-348.752111,-348.751166,-348.7893,28.781,-1967.317898607,-1980.0080131141,-1990.676293623,-1837.4574210931
gdb_8400,CC(C)C12CC(C1)O2,3.59141,1.72959,1.47955,1.7024,74.84,-0.2311,0.0847,0.3158,952.1084,0.176203,-348.94791,-348.939823,-348.938878,-348.980186,31.311,-1852.815076359,-1865.5158585191,-1876.777762542,-1719.5698152991
gdb_46758,O=C1OCC2C3NC3C12,2.92776,1.80617,1.4254,5.5905,66.86,-0.2388,0.0172,0.256,916.8082,0.126971,-437.873095,-437.866435,-437.865491,-437.904317,26.241,-1617.4251552971,-1627.466554315,-1636.356474318,-1507.254655185
gdb_86627,OC1CC(C2CO2)C1O,2.4688,1.44394,1.37545,3.2704,70.4,-0.2499,0.0686,0.3185,1053.8857,0.159641,-460.123681,-460.115497,-460.114553,-460.156269,32.121,-1786.2558242381,-1798.006557772,-1808.67546579,-1656.938142009
gdb_39861,C1OC11C2CC3C2CC13,3.06837,1.85757,1.51494,1.8245,78.26,-0.252,0.0923,0.3443,927.0487,0.161848,-385.832857,-385.826403,-385.825459,-385.863311,27.713,-1877.112852348,-1889.9504314701,-1900.619339488,-1746.968113257
gdb_81112,CC1C2OC1(C=C2)C#N,2.57689,1.76231,1.2783,4.6149,73.3,-0.2615,-0.0244,0.2371,994.6775,0.124039,-400.711566,-400.704024,-400.70308,-400.74333,29.535,-1652.7401067991,-1662.228670388,-1671.118590391,-1543.165740237
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_4673,c1c(ncn1C=O)N,7.54937,1.31376,1.12032,3.4107,64.58,-0.207,-0.0449,0.162,977.5432,0.097301,-394.832761,-394.825817,-394.824873,-394.863832,25.527,-1335.430768314,-1342.627041526,-1349.738601023,-1247.303404354
gdb_47442,O=C1NCCC1C1CN1,2.73527,1.34298,0.99805,3.2759,75.53,-0.2351,0.0268,0.2619,1202.1994,0.162041,-419.224341,-419.216007,-419.215062,-419.258087,30.982,-1825.221623102,-1836.878230286,-1847.546510795,-1696.526429801
gdb_45333,N=C1CCC2CC(=O)N12,2.48602,1.84125,1.14984,5.6506,75.58,-0.248,-0.0099,0.2381,1043.9238,0.138351,-418.04392,-418.036593,-418.035649,-418.075953,28.379,-1712.3484417271,-1722.8598449861,-1732.342760994,-1595.9492872811
gdb_86436,CC1CC(C)C=CC=C1,2.1626,1.45214,0.91707,0.5737,95.7,-0.2103,-0.0219,0.1884,1350.6634,0.206972,-351.178274,-351.169058,-351.168113,-351.213015,35.836,-2229.855741536,-2244.5149792851,-2257.555243814,-2075.915233656
gdb_14529,C1CC(C1)C2(CC2)O,4.1109,1.36356,1.35638,1.331,75.19,-0.2338,0.0669,0.3008,1035.9025,0.176447,-348.975966,-348.96747,-348.966525,-349.009282,31.922,-1870.4204688631,-1882.8645998421,-1894.126503865,-1737.827817163
gdb_60219,CC(O)CC1CN2CC12,3.89765,0.88796,0.80778,2.7354,81.6,-0.2272,0.0641,0.2913,1495.0017,0.193725,-404.300031,-404.290638,-404.289693,-404.334612,35.599,-2020.9793307421,-2034.637691636,-2047.08496016,-1873.059771717
gdb_130690,c1c2c([nH]n1)CNC2=O,3.40969,1.61602,1.10399,5.4068,68.59,-0.2477,-0.005,0.2427,1000.575,0.105164,-432.919101,-432.912195,-432.911251,-432.951051,25.724,-1485.7618444261,-1493.871143233,-1501.575071226,-1389.0589424721
gdb_111966,COC1C=CC(C)C1=O,3.02387,1.20917,0.94912,3.1905,78.42,-0.2385,-0.0235,0.215,1287.1039,0.157433,-423.039955,-423.030586,-423.029641,-423.074978,33.592,-1870.3928584671,-1881.4006213451,-1892.068901854,-1742.8591843251
gdb_1406,CC(CC#N)C=O,5.30345,1.57365,1.28305,3.0734,58.21,-0.2731,-0.0423,0.2308,884.2781,0.111624,-324.607903,-324.600119,-324.599175,-324.640346,26.382,-1395.3867432281,-1402.945089133,-1410.650272144,-1304.4926920871
gdb_33844,N#CC12CC3(CO3)C1O2,4.79554,1.07907,1.00992,3.6885,68.14,-0.2789,-0.0135,0.2654,1138.5479,0.099729,-436.623437,-436.616053,-436.615109,-436.65549,27.77,-1461.1051332891,-1468.9151103031,-1476.619038296,-1364.827054928
gdb_69349,CC12CC1C(O)(C2)C#N,2.77824,1.35037,1.09858,3.4179,76.69,-0.2716,0.0153,0.2869,1148.011,0.146443,-401.935607,-401.926847,-401.925903,-401.968654,33.527,-1792.9852307541,-1803.4865938691,-1813.562505882,-1670.8449964671
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_47306,C1CC(=O)OCOC1=O,3.26095,1.3061,1.02166,2.9376,61.77,-0.2811,-0.0185,0.2626,1104.258,0.113318,-494.961855,-494.954164,-494.953219,-494.995025,27.928,-1548.7179398691,-1557.223196855,-1565.519493344,-1446.25136775
gdb_56440,CC(C#N)C(=O)C1CO1,2.1988,1.39481,1.06654,4.7157,69.8,-0.2733,-0.0554,0.2178,1168.6915,0.12195,-437.886597,-437.877371,-437.876427,-437.921563,32.002,-1625.897781815,-1634.328992739,-1643.218912742,-1518.076675399
gdb_62001,NC(=O)CCC(O)C#C,3.90321,0.68704,0.63893,2.3968,75.08,-0.2474,0.0305,0.2779,1727.8576,0.14457,-439.082111,-439.071501,-439.070557,-439.119091,37.42,-1748.241956527,-1757.5818004831,-1767.657712496,-1628.313691465
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_79219,NC1C2C3CC1(C#N)N23,2.61375,1.66597,1.31408,4.3569,73.25,-0.2547,-0.0056,0.2492,987.1739,0.126385,-396.876945,-396.869585,-396.868641,-396.908594,28.882,-1595.641807871,-1605.243950589,-1614.133870592,-1485.635087608
gdb_111622,OCC1C2CC3NC3C12,2.95992,1.27218,1.19752,2.3133,77.88,-0.2327,0.0691,0.3017,1136.2685,0.172927,-403.100948,-403.092871,-403.091927,-403.133892,31.673,-1896.3955764091,-1909.1026336591,-1920.364537682,-1760.819746923
gdb_13500,CC(C)C1COC1C,3.00175,1.54994,1.15578,1.7994,77.55,-0.2394,0.074,0.3134,1124.1048,0.199071,-350.197491,-350.188124,-350.18718,-350.231473,34.554,-2009.0867801741,-2022.7614563021,-2035.209979844,-1863.5410876961
gdb_98433,CC1(CCC1)C(=O)CO,3.06409,1.05734,0.95812,3.1584,78.93,-0.2589,-0.0235,0.2355,1330.4186,0.181105,-424.234709,-424.225083,-424.224139,-424.269624,35.86,-1992.2601263391,-2004.8837248921,-2016.73862492,-1851.2877194531
gdb_27555,c1c(nc([nH]1)O)C2CC2,5.00325,0.97212,0.86037,1.8693,74.89,-0.1968,0.0515,0.2483,1325.2922,0.137734,-418.038465,-418.030435,-418.02949,-418.071792,30.663,-1708.925380132,-1718.995644564,-1728.477933063,-1593.338222332
gdb_107832,OCC12CC3C(CO1)C23,3.24913,1.49525,1.28768,2.5268,73.73,-0.2454,0.085,0.3304,1029.7924,0.160896,-422.99452,-422.987032,-422.986088,-423.02635,30.148,-1841.8819870521,-1854.070094359,-1864.739002377,-1712.3446766731
gdb_106239,CC1C2C(=N)OC12CO,2.61534,1.31848,1.05406,3.06,74.19,-0.2579,0.0178,0.2756,1184.9612,0.146432,-439.053646,-439.044682,-439.043738,-439.087523,33.184,-1730.3799128421,-1740.7526366121,-1750.8285486251,-1608.504487353
gdb_44897,O=C1CC2OC1C2C#N,4.13231,1.19552,1.10952,3.1416,66.31,-0.2582,-0.0466,0.2115,1062.9183,0.101541,-436.68104,-436.674027,-436.673083,-436.712738,26.56,-1497.2515342161,-1505.294317069,-1512.998245062,-1400.75069016
gdb_7578,CC(C)C1(C)CCO1,2.97572,1.58284,1.48974,1.5543,77.37,-0.2386,0.0762,0.3147,1026.6282,0.198642,-350.202514,-350.193115,-350.192171,-350.236271,35.076,-2012.2387578811,-2025.893353721,-2038.341877263,-1866.551875878
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_31313,c1c[nH]c(c1CO)C#N,2.19005,1.51016,0.91349,3.4086,76.89,-0.2288,-0.0221,0.2067,1199.6357,0.114153,-416.85487,-416.846533,-416.845589,-416.888656,30.032,-1594.060485191,-1602.160998872,-1610.45792287,-1492.132315794
gdb_70223,OC12CC1OC(=N)OC2,3.72195,1.35193,1.16563,4.7707,66.5,-0.2436,0.0397,0.2833,1044.3551,0.124487,-475.00788,-475.000192,-474.999248,-475.040069,29.833,-1565.3281030991,-1574.7237953561,-1583.6137153591,-1455.5083805181
gdb_97540,CCC#CC(C)(N)C#N,2.57123,0.82805,0.72974,3.0319,85.85,-0.2658,0.0126,0.2784,1664.3587,0.157153,-382.054844,-382.044013,-382.043069,-382.092032,38.064,-1855.5365828921,-1865.6269276121,-1876.29583563,-1729.2572992411
gdb_16867,O=C1CCC2CC2C1,3.32444,1.97337,1.51573,3.0,70.63,-0.2349,-0.0109,0.224,880.3519,0.155961,-347.82677,-347.819731,-347.818787,-347.858335,27.387,-1777.141256013,-1788.7225621171,-1798.799101639,-1656.8207978261
gdb_42676,O=C1C2C3OC2(C#N)C13,2.84751,1.64777,1.2059,3.5777,63.47,-0.261,-0.0342,0.2268,955.2896,0.076649,-435.403831,-435.39717,-435.396225,-435.435175,25.29,-1323.6430117491,-1330.1295722821,-1336.646880756,-1240.290991279
gdb_75328,CC1=CCC2CC1C=C2,2.73599,1.67962,1.37856,0.0846,87.59,-0.2163,0.0147,0.231,1044.5594,0.185547,-349.980765,-349.973267,-349.972323,-350.01217,31.226,-2106.2596863691,-2120.2198790921,-2132.07477912,-1963.5967702371
gdb_96870,CN=C1OC(C)OC1=N,2.37973,1.48666,0.9653,3.9949,75.74,-0.2622,-0.0347,0.2275,1222.1473,0.134914,-455.172133,-455.163131,-455.162187,-455.206782,31.787,-1656.127400381,-1665.587098556,-1675.070014564,-1541.113785807
gdb_64340,CC1(CNCC(=O)O1)C,2.39552,1.4745,1.16236,4.024,75.15,-0.2253,0.017,0.2422,1146.3248,0.170896,-440.326312,-440.317299,-440.316355,-440.359907,34.453,-1901.137661922,-1913.2567432391,-1924.518647262,-1765.7143171231
gdb_84584,CC1C=CC2NC(=O)C12,2.32087,1.95518,1.24476,3.4113,76.44,-0.2437,0.0027,0.2464,1020.2964,0.149287,-401.984639,-401.976859,-401.975915,-402.016926,30.237,-1823.7532520421,-1834.8695739771,-1844.94548599,-1701.1361109151
gdb_18704,OC1C=CCC2CC12,3.21374,2.15064,1.49897,1.8161,72.09,-0.2464,0.0175,0.2639,870.7256,0.1559,-347.804044,-347.796981,-347.796037,-347.834997,28.269,-1762.880486479,-1774.4467323671,-1784.523271889,-1642.175992784
gdb_117690,CCCC(C)(C)CC#N,3.81079,0.73517,0.7233,4.0791,89.98,-0.3099,0.0323,0.3422,1704.7308,0.21501,-368.448891,-368.437659,-368.436714,-368.48519,41.048,-2250.7235533311,-2265.0056581711,-2278.638918705,-2090.7671166681
gdb_122068,CCC(OCCO)C#N,1.89632,1.04583,0.76435,4.155,76.7,-0.2723,0.0128,0.2851,1550.9543,0.168743,-440.287931,-440.277314,-440.276369,-440.324864,36.862,-1877.0532389931,-1888.165795874,-1899.427072388,-1743.724519236
gdb_87244,CC1(CNC=O)CC1O,3.55814,0.81949,0.81096,4.272,77.34,-0.2474,0.0331,0.2805,1493.4212,0.169248,-440.294365,-440.284239,-440.283295,-440.330514,36.526,-1881.0906318991,-1892.5112956991,-1903.773199722,-1747.269945086
gdb_54325,CC(=O)C1(CC1)OC=O,2.75113,1.20239,0.90097,1.6562,70.82,-0.2614,-0.0302,0.2312,1263.1361,0.132296,-458.985356,-458.975971,-458.975027,-459.020235,33.276,-1699.7982617271,-1709.0182514641,-1718.5011674721,-1585.289164389
gdb_118545,CCC(COC)NC=O,2.22719,0.98044,0.76047,3.9223,81.09,-0.2465,0.0357,0.2822,1583.2648,0.192312,-441.507994,-441.496952,-441.496007,-441.545431,38.087,-2014.8021321461,-2027.4251031901,-2039.8723717141,-1868.418715153
gdb_60016,CC(C)CC(C)NC=O,1.95483,1.09415,0.83638,3.5086,86.98,-0.2507,0.0312,0.282,1530.1149,0.215603,-405.593794,-405.582604,-405.58166,-405.630516,40.55,-2204.9756371951,-2219.2834699041,-2232.917357947,-2045.0286131671
gdb_69856,OC12CC1C1CC2(O)C1,2.24309,2.10301,1.53663,1.9877,74.0,-0.2324,0.065,0.2974,940.6717,0.159959,-422.981347,-422.973693,-422.972749,-423.012695,32.038,-1833.6158109951,-1845.6997518081,-1856.368659826,-1703.7760412781
gdb_24355,c1c2c(co1)OCCC2,3.47524,1.54169,1.10818,2.2375,73.98,-0.2011,0.0227,0.2238,1056.7534,0.139317,-421.858797,-421.851966,-421.851022,-421.88999,27.457,-1757.057202959,-1767.8804781911,-1777.363394199,-1640.4911311191
gdb_132470,c1cc(oc(=O)c1F)F,3.233,1.36655,0.96054,4.2117,58.22,-0.2411,-0.0659,0.1753,1049.5894,0.064239,-541.800454,-541.793667,-541.792723,-541.832002,25.26,-1254.66031987,-1260.1786340161,-1266.1035739941,-1178.0922991991
gdb_125124,CC1=C(O)NN=NC1=N,2.33165,1.89495,1.05389,5.2948,74.66,-0.217,-0.0526,0.1643,1062.7887,0.112385,-450.104688,-450.09621,-450.095266,-450.137771,31.007,-1453.272565951,-1461.283345845,-1469.580269843,-1350.287043889
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_93198,CC1OCC(=O)C(=O)O1,2.89005,1.46378,1.01674,4.7771,62.68,-0.2613,-0.0875,0.1738,1114.0892,0.111236,-494.942248,-494.934107,-494.933163,-494.97561,29.459,-1536.4143709061,-1544.637248842,-1552.9341728401,-1434.068280515
gdb_5989,CCCC(C)(C)CC,3.67654,0.97154,0.94726,0.0047,88.78,-0.2934,0.0757,0.3692,1450.1416,0.244181,-315.490873,-315.479782,-315.478838,-315.526768,40.882,-2329.1772385471,-2345.3249276441,-2360.145435206,-2158.346070914
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_117700,CC(C)(CCO)NC=O,3.71636,0.77464,0.75099,3.2019,79.52,-0.2464,0.031,0.2774,1590.4022,0.191702,-441.510527,-441.499478,-441.498533,-441.546609,39.91,-2016.3916124431,-2029.0101909241,-2041.4574594481,-1869.1579207551
gdb_43776,O=C1OC2(CC12)C1CN1,3.42041,1.29055,1.08898,3.0568,69.68,-0.2527,-0.0069,0.2459,1103.6752,0.124788,-437.851167,-437.843663,-437.842719,-437.883697,28.454,-1603.665137945,-1613.176919367,-1622.06683937,-1494.315419605
gdb_92499,CC1CC2CCC2(O)C1,2.64158,1.34193,1.13347,1.2239,84.72,-0.246,0.0733,0.3193,1217.4802,0.206764,-388.302933,-388.294149,-388.293204,-388.335895,35.415,-2171.4045332041,-2186.3342273321,-2199.374491861,-2016.0916631411
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_42366,O=C(CC#C)CC1CN1,1.94307,1.40284,0.93111,2.2147,77.68,-0.2437,-0.0267,0.2171,1274.2718,0.145506,-401.899644,-401.890166,-401.889222,-401.934985,34.085,-1770.4181245871,-1780.4689362401,-1790.544848253,-1649.7173959461
gdb_117544,CCOC(C#C)C(C)C,2.03088,1.12872,0.76577,0.72,89.1,-0.2601,0.0398,0.2999,1577.4721,0.201522,-388.260058,-388.248618,-388.247673,-388.296942,41.184,-2144.5000848291,-2157.7631150531,-2170.803379582,-1991.648305064
gdb_57997,CN(C)C(=O)OCC#N,3.88541,0.84887,0.7059,3.8587,72.16,-0.2554,0.0056,0.2609,1541.2445,0.133976,-455.188708,-455.178342,-455.177398,-455.22647,33.935,-1666.5283620561,-1675.132137955,-1684.615053963,-1553.468182999
gdb_92251,CN1CC2OC3CCC123,2.68673,1.71459,1.32393,1.3075,78.94,-0.2059,0.0633,0.2692,1038.4011,0.171491,-403.08244,-403.07459,-403.073646,-403.114576,31.01,-1884.781639837,-1897.63114163,-1908.893045653,-1748.698783079
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_75847,CC1C(=O)CC=C1C#N,3.15999,1.25264,0.94127,2.5824,77.38,-0.262,-0.0556,0.2065,1189.806,0.123817,-400.80389,-400.79546,-400.794516,-400.837458,30.659,-1710.6742477151,-1719.605583312,-1728.495503315,-1602.2319073891
gdb_86008,CC1(CC(O)C=C1)C=O,3.31572,1.03768,1.02431,2.0043,78.05,-0.2469,-0.0329,0.214,1251.8496,0.157679,-423.046585,-423.037399,-423.036455,-423.080961,34.141,-1874.5532431371,-1885.675840162,-1896.34474818,-1746.613570672
gdb_39030,C1CC23NC2CN=C3N1,3.16367,1.76987,1.29781,2.5292,77.17,-0.2154,0.033,0.2484,982.623,0.152079,-398.125053,-398.117931,-398.116987,-398.156478,28.35,-1750.989190929,-1762.5177862771,-1772.59369829,-1627.470946878
gdb_118127,CCOC(C)C1CN1C,2.09699,1.15757,0.87564,1.984,86.95,-0.2141,0.0774,0.2914,1473.2317,0.214749,-405.511931,-405.500894,-405.49995,-405.548871,39.615,-2153.6058679281,-2168.0097095141,-2181.643597557,-1993.795640862
gdb_33867,N#CC12CC3NC3C1N2,4.22396,1.30192,1.15954,6.2273,72.51,-0.2606,0.0179,0.2784,1040.3766,0.127511,-396.89873,-396.891837,-396.890893,-396.92995,27.471,-1609.312091436,-1619.207280857,-1628.09720086,-1499.036169812
gdb_91171,CC1OC2C=CC1C=C2,2.6927,1.76176,1.75271,1.2055,78.56,-0.2262,-0.0057,0.2205,927.424,0.161247,-385.891734,-385.884632,-385.883688,-385.922626,30.019,-1914.058699741,-1926.489653031,-1937.158561049,-1784.188809592
gdb_81539,OC1C2OC1C2(O)C=O,4.22852,1.19557,1.03865,0.9626,63.15,-0.2621,-0.0489,0.2132,1098.2795,0.110745,-494.829413,-494.821792,-494.820848,-494.861389,29.664,-1465.6093928911,-1474.1585755071,-1482.455499505,-1362.393575026
gdb_15992,COC1CCC11CO1,3.36377,1.65871,1.26083,2.1493,68.73,-0.2536,0.067,0.3206,1004.0934,0.152539,-384.895259,-384.887153,-384.886209,-384.928021,29.657,-1683.4428671511,-1694.3539936431,-1704.430533165,-1563.617513565
gdb_86457,CC1CN(C)CC(=O)N1,1.84707,1.68399,0.92617,3.9491,80.9,-0.2216,0.0338,0.2553,1296.6041,0.183757,-420.446252,-420.43716,-420.436216,-420.479887,34.559,-1964.1301528871,-1977.0882137371,-1988.943113765,-1821.9943443151
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_67183,OC12C3CC1C(=N)OC23,2.97077,1.55894,1.49515,2.2345,69.25,-0.2382,0.0228,0.261,943.0296,0.125777,-437.859073,-437.85212,-437.851176,-437.890178,28.116,-1608.6262240991,-1618.48376298,-1627.373682983,-1498.3823054341
gdb_46783,N=C1OCC2CC(C2)O1,2.91363,1.71914,1.36411,4.411,72.78,-0.2537,0.0312,0.2849,975.9657,0.150027,-439.078438,-439.071252,-439.070308,-439.110188,28.641,-1745.9371159701,-1757.425550742,-1767.501462755,-1622.726978838
gdb_93127,CC1CC=CCN1C=O,2.19155,1.60045,1.01663,3.9882,82.03,-0.2363,0.017,0.2533,1199.2741,0.172545,-403.189931,-403.181435,-403.180491,-403.223177,32.542,-1952.2332097561,-1964.6773407351,-1975.939244758,-1816.8468879881
gdb_81234,OC1C2CC3OCC13O2,2.46677,1.94978,1.70801,2.2862,67.77,-0.2494,0.0477,0.297,882.3696,0.136533,-458.862474,-458.855448,-458.854504,-458.893474,28.629,-1622.6887007891,-1633.388984257,-1642.871900265,-1505.74549604
gdb_60890,CC(C=O)C12CN(C1)C2,2.74008,1.26864,1.03604,2.4783,79.73,-0.2328,-0.0278,0.205,1212.2051,0.170254,-403.077405,-403.068581,-403.067636,-403.112016,32.613,-1881.6221320221,-1893.860440049,-1905.121716563,-1747.092360039
gdb_5263,COCc1ccoc1,7.06868,1.1066,0.96846,1.7531,67.1,-0.2184,0.0251,0.2436,1173.3466,0.130541,-383.750924,-383.743148,-383.742204,-383.784081,27.326,-1593.2139755501,-1602.5550745241,-1611.445622036,-1487.0074497911
gdb_58669,CC(O)C1(OC1C)C#C,1.91672,1.4627,1.13738,0.9838,78.4,-0.2597,0.0185,0.2781,1205.5222,0.154744,-422.974918,-422.964579,-422.963635,-423.009989,37.87,-1829.5815556341,-1839.9806347821,-1850.6495428,-1702.0780019241
gdb_31356,CNC1=CC(=N)N=CO1,4.06156,1.15472,0.91087,5.3676,79.51,-0.2052,-0.0202,0.185,1239.9973,0.126117,-434.093663,-434.085429,-434.084484,-434.127008,29.952,-1594.95845057,-1604.011522913,-1612.900815407,-1485.759961899
gdb_91010,CC1OC2C3OC2C3O1,4.37717,1.40914,1.2425,1.2389,67.33,-0.2428,0.0633,0.3061,1011.1392,0.136406,-458.894878,-458.887978,-458.887034,-458.925988,27.84,-1643.0225024251,-1653.801852027,-1663.2847680351,-1526.148323666
gdb_24484,c1ccc2c(c1)CC=C2,3.79201,1.58177,1.12387,0.667,89.7,-0.2124,-0.0178,0.1946,1046.2454,0.140078,-347.645969,-347.639578,-347.638633,-347.676434,26.763,-1896.857423033,-1907.958057243,-1917.440345742,-1780.346571985
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_52992,CC#CC12OC1CC2=O,3.329,1.00872,0.83855,2.9286,78.52,-0.241,-0.0318,0.2092,1375.1505,0.109621,-420.576559,-420.567742,-420.566798,-420.612157,30.822,-1580.292937731,-1588.092874601,-1596.389798599,-1479.8620048081
gdb_99797,CCC(N)(C#N)C#CC,2.37982,0.96243,0.84715,4.704,85.18,-0.2602,0.0105,0.2707,1502.6464,0.156487,-382.051901,-382.0408,-382.039856,-382.089239,38.456,-1853.689823905,-1863.610741195,-1874.279649213,-1727.5046666041
gdb_106962,CC1(O)CC2(CO)NC12,3.49522,1.06794,0.99298,0.9933,75.44,-0.2226,0.0555,0.2781,1274.7483,0.169101,-440.234604,-440.224978,-440.224034,-440.268783,36.335,-1843.5900665501,-1855.3244848501,-1866.586388873,-1708.5331870071
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_58668,CC(O)C1(NC1C)C#N,1.89656,1.47365,1.14444,2.2355,76.89,-0.2681,0.0097,0.2778,1196.0403,0.157399,-419.20023,-419.190138,-419.189194,-419.235298,36.464,-1810.091753603,-1820.6451999651,-1831.314107983,-1682.2261272
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_71963,OC12CC3OC(C1)OC23,2.92756,1.92038,1.66647,2.118,65.6,-0.2607,0.0685,0.3292,859.9324,0.138115,-458.959255,-458.952768,-458.951824,-458.989706,27.336,-1683.4196493181,-1694.458160137,-1703.941076145,-1566.131942128
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_81889,CC1C2CC2(C=O)C1C,2.97924,1.20978,1.02036,3.1292,84.39,-0.242,-0.0221,0.2199,1251.3532,0.181201,-387.084359,-387.075035,-387.074091,-387.118094,35.151,-2034.5900009521,-2047.4037347321,-2059.25863476,-1893.1331571181
gdb_15453,O=C1NC=NC1C#C,3.37827,2.08131,1.40494,2.8166,61.0,-0.251,-0.0267,0.2244,826.6979,0.084028,-377.524453,-377.517576,-377.516631,-377.555771,25.165,-1290.9115148,-1297.2619058801,-1303.779841863,-1209.932733368
gdb_26630,Cc1c(c(c[nH]1)C#N)N,3.30984,1.26843,0.92389,5.965,80.7,-0.1984,-0.0014,0.197,1209.378,0.125753,-396.990511,-396.981594,-396.980649,-397.024068,32.431,-1666.9054949651,-1675.53060617,-1684.419898664,-1558.096061874
gdb_73243,OC12CCC1OCC2=O,2.21776,1.92299,1.39752,1.6902,67.37,-0.246,-0.0413,0.2046,971.1849,0.135636,-458.965508,-458.957663,-458.956719,-458.998013,30.154,-1687.3434630951,-1697.529816692,-1707.0127327,-1571.3446593911
gdb_77202,NC1C(CC1C#N)C#N,3.40331,1.06299,0.91216,3.0438,74.59,-0.2677,-0.0021,0.2656,1244.5385,0.125532,-396.94378,-396.93517,-396.934226,-396.97743,31.361,-1637.581371886,-1646.3991283541,-1655.289048357,-1528.8302971321
gdb_20723,Cc1c([nH]nc1C)C,3.24208,1.93154,1.2383,2.3369,75.18,-0.2193,0.0341,0.2534,997.879,0.153532,-344.030575,-344.021517,-344.020573,-344.06521,31.574,-1744.155617919,-1754.469355843,-1764.545895365,-1625.401422196
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_29553,Cc1c[nH]cc(c1=O)C,2.34016,1.75381,1.01489,5.7944,83.32,-0.2071,-0.0061,0.201,1161.2982,0.148622,-402.026151,-402.017412,-402.016468,-402.059343,32.692,-1849.8024056501,-1860.316946454,-1870.392858467,-1727.753160168
gdb_100222,CNC(C)(CC#C)C#N,2.62306,1.14707,0.98252,4.2487,81.34,-0.2444,0.0275,0.272,1289.625,0.156364,-382.037729,-382.027277,-382.026333,-382.072892,37.932,-1844.796766357,-1855.1249369881,-1865.793845006,-1717.2467769811
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_73752,CC1=C(C#C)C2CC2C1,2.45083,1.54426,1.03067,0.8902,91.79,-0.2112,-0.0126,0.1986,1186.3246,0.158694,-348.736543,-348.727982,-348.727038,-348.769362,33.412,-1953.350803285,-1964.8668484531,-1975.535756471,-1824.9461466511
gdb_64203,CC1(O)CCC11COC1,2.47832,1.39656,1.30516,3.1742,77.74,-0.2374,0.0626,0.3,1117.5867,0.181295,-424.194344,-424.185212,-424.184268,-424.228014,34.989,-1966.9307255541,-1979.864313553,-1991.719213581,-1825.177069963
gdb_38107,C1C2C=CC3CC12C=C3,2.59551,2.19846,1.64112,0.147,84.27,-0.2065,0.014,0.2206,894.805,0.162817,-348.723041,-348.71661,-348.715666,-348.753179,28.368,-1944.8781767671,-1957.7308161051,-1968.399724123,-1814.791168504
gdb_122027,COCCC(C)COC,5.14334,0.51138,0.48228,0.0712,88.17,-0.2502,0.0854,0.3356,2354.3789,0.225889,-426.609179,-426.597242,-426.596298,-426.647485,41.05,-2226.5581817411,-2241.285817971,-2255.512702019,-2060.97173433
gdb_107611,OCC12OC1CNC2=O,2.78474,1.62464,1.15856,5.2734,64.92,-0.2517,-0.0014,0.2503,1034.23,0.125356,-475.038146,-475.030362,-475.029418,-475.070438,29.497,-1584.3202904931,-1593.6557418861,-1602.5456618891,-1474.565201339
gdb_27176,OC1=C(NC=C1)C1CO1,3.02805,1.33267,0.98432,1.5416,73.58,-0.1872,0.032,0.2193,1162.2093,0.124877,-437.889887,-437.881743,-437.880799,-437.922926,30.411,-1627.962286425,-1637.072462087,-1645.96238209,-1518.931970166
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_101028,CCC1(CC1)C(C)CO,2.46488,0.96064,0.91928,1.4439,88.48,-0.2613,0.0797,0.341,1493.0121,0.227253,-389.478472,-389.467419,-389.466475,-389.514609,41.147,-2281.2142156411,-2296.4971973361,-2310.724081384,-2114.5227248811
gdb_94693,CC1CCC2(C)CC1C2,3.12923,1.29457,1.12714,0.083,92.07,-0.2717,0.0809,0.3526,1240.9606,0.2312,-352.372663,-352.363937,-352.362993,-352.405133,36.069,-2351.493968623,-2368.2377912701,-2382.464675318,-2182.757426032
gdb_25445,c1nc(=O)ncn1C=O,5.37772,1.11543,0.92381,5.3599,66.48,-0.2708,-0.0889,0.1819,1131.5988,0.078801,-468.866057,-468.858992,-468.858048,-468.898921,24.887,-1316.143024181,-1322.37481606,-1328.892752043,-1233.128603553
gdb_84627,CN1C=NC2CC1C2=O,2.78542,1.60784,1.40819,4.3403,73.97,-0.2105,-0.0195,0.1909,987.0067,0.137461,-418.001425,-417.99383,-417.992886,-418.03353,28.992,-1685.682446772,-1696.025677619,-1705.508593627,-1569.328472974
gdb_78878,OC1C2C3N2C1C31CO1,2.80672,1.89232,1.40764,1.7846,67.28,-0.2626,0.0554,0.318,918.2832,0.125048,-437.794698,-437.787796,-437.786852,-437.82581,27.703,-1568.230332224,-1578.1198740641,-1587.009794067,-1457.990806122
gdb_99480,CCC(C#C)C(=O)CO,2.45892,1.06582,0.77453,2.7166,78.14,-0.2615,-0.0317,0.2297,1468.9331,0.155259,-423.009779,-422.999314,-422.99837,-423.046661,37.282,-1851.4571468831,-1861.7771598971,-1872.4460679151,-1725.090011972
gdb_69976,CC12OC1C1COC21C,2.48263,1.88817,1.39511,2.8126,74.6,-0.2368,0.0632,0.3,998.8998,0.157591,-422.968078,-422.959844,-422.9589,-423.000246,32.312,-1825.2893940741,-1837.009379667,-1847.6782876851,-1695.964181737
gdb_8564,O=C1CC2CC(C1)O2,3.95049,1.9945,1.69094,2.3717,63.39,-0.2424,-0.0196,0.2228,793.6853,0.132069,-383.753053,-383.746722,-383.745778,-383.783672,25.045,-1594.5499422111,-1604.79779169,-1613.688339202,-1486.7507986101
gdb_48501,O=CC12C3C4C(CC14)N23,3.59776,1.59501,1.39689,3.2973,72.88,-0.2411,-0.0289,0.2123,932.6863,0.125165,-400.66911,-400.662555,-400.661611,-400.700222,26.058,-1626.0985846951,-1636.206499667,-1645.09641967,-1516.115082265
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_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_75093,NC1=NCC(=O)C2OC12,3.07982,1.48545,1.15629,3.8871,67.73,-0.2324,-0.0367,0.1957,1032.6687,0.113595,-453.950833,-453.943329,-453.942384,-453.982843,28.842,-1517.602278595,-1526.224879764,-1534.521176253,-1414.303629542
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_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_11741,OCC12CC1C(=O)O2,4.68771,1.48333,1.28832,2.9506,58.13,-0.2826,-0.0037,0.2789,921.346,0.1066,-419.666677,-419.659506,-419.658562,-419.69845,26.355,-1404.0149919781,-1411.9580009001,-1419.6625564021,-1310.0549318631
gdb_71602,CC12COC3C1CC23O,2.10839,1.98024,1.70014,1.5073,74.47,-0.2267,0.0752,0.3019,946.4899,0.15949,-422.987482,-422.979631,-422.978687,-423.019199,31.521,-1837.4655787101,-1849.42590025,-1860.094808268,-1707.857359814
gdb_92132,CC1CC2CC3C(O2)C13,2.81018,1.68485,1.49539,1.3777,79.99,-0.2199,0.0819,0.3018,1002.7894,0.186224,-387.102223,-387.095024,-387.09408,-387.133701,30.056,-2045.799821728,-2059.9470121331,-2071.801912161,-1902.926690081
gdb_76061,OC1C(C#N)C11CCC1,2.69366,1.25157,1.11241,3.9989,77.64,-0.2662,0.025,0.2912,1169.56,0.147182,-401.934592,-401.925781,-401.924837,-401.968431,32.51,-1792.348309119,-1802.817669275,-1812.893581288,-1670.7050619601
gdb_69805,CC12CC1C1CC1C=C2,3.06044,1.54883,1.24741,0.3849,87.73,-0.2212,0.0248,0.246,1087.4461,0.184627,-349.949655,-349.941892,-349.940948,-349.981282,32.316,-2086.7378813791,-2100.5317842171,-2112.386684245,-1944.2142722451
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_121054,CCOC1COC(=O)O1,3.55591,0.97183,0.85577,5.0013,65.68,-0.2875,0.0413,0.3289,1374.4991,0.13563,-496.153103,-496.14447,-496.143526,-496.187759,30.216,-1668.3851611871,-1678.0764101831,-1687.5593261911,-1553.4801056701
gdb_32081,CCc1cccc(c1)C,2.88055,1.13958,0.87904,0.2932,94.22,-0.2305,0.0064,0.2369,1403.8861,0.183522,-350.040171,-350.030964,-350.03002,-350.075407,34.103,-2143.537486023,-2156.4252658651,-2168.280165893,-2003.27855687
gdb_30985,COc1c(oc(=O)[nH]1)O,2.81912,1.32868,0.95206,3.8592,60.88,-0.2033,0.0387,0.2419,1167.37,0.099142,-510.988053,-510.97913,-510.978186,-511.023044,30.829,-1416.5532493071,-1423.396234952,-1431.100162945,-1321.6067450441
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_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_86452,CC1CC(O)CC(=O)C1,1.75908,1.59835,0.8931,1.6643,79.24,-0.2377,-0.0142,0.2235,1321.5294,0.182567,-424.269798,-424.260661,-424.259717,-424.303515,35.055,-2014.2787896401,-2027.2092400941,-2039.0641401221,-1872.554626972
gdb_5802,CC(C)(C)NC(=O)N,3.349,1.38152,1.25138,3.3992,71.92,-0.2426,0.0578,0.3004,1086.0078,0.175617,-382.376735,-382.367034,-382.36609,-382.410296,36.65,-1824.355660682,-1836.042388298,-1847.30491983,-1691.3005348491
gdb_46879,N=C1OCC2OC2C=C1,3.01979,1.61456,1.24717,3.9183,74.13,-0.2464,-0.0451,0.2013,998.1408,0.126033,-437.8697,-437.862518,-437.861574,-437.901578,27.812,-1615.2947622421,-1625.0086015621,-1633.898521565,-1505.535908034
gdb_127250,Cn1cc(c(n1)O)CO,2.38225,1.34321,0.86878,1.0429,72.79,-0.2063,0.0338,0.2402,1293.3199,0.135809,-455.158816,-455.149361,-455.148417,-455.195125,32.865,-1647.7708630281,-1656.946299626,-1666.429215634,-1533.798913394
gdb_128764,Cc1c(cn[nH]1)COC,3.23025,1.06562,0.84091,2.5381,79.32,-0.2264,0.0238,0.2502,1384.5829,0.159747,-419.222391,-419.212981,-419.212037,-419.257464,33.101,-1823.9979805521,-1834.9793880521,-1845.64829607,-1696.1354916941
gdb_124262,CC(=O)c1cnnnn1,3.97296,1.27935,0.97347,2.8512,66.35,-0.2675,-0.1213,0.1461,1112.6138,0.087265,-448.885323,-448.877454,-448.87651,-448.918544,27.324,-1315.9616740801,-1322.5775014671,-1329.6884334551,-1226.4337100321
gdb_113740,COC1CC1C(C)C#N,2.75828,1.03721,0.85828,4.8442,80.48,-0.2562,0.0384,0.2946,1398.414,0.169129,-403.139665,-403.129638,-403.128694,-403.175145,35.809,-1920.690842362,-1932.1742570621,-1943.436161085,-1786.7063757
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_82131,CC1C(NC=O)C2CN12,3.09427,1.15262,1.00447,3.4096,76.53,-0.2402,0.023,0.2632,1230.747,0.159614,-419.185884,-419.177053,-419.176109,-419.220818,32.463,-1801.089509489,-1812.4342447,-1823.103152718,-1673.13979688
gdb_51754,O=CCC1COC1C#N,2.79487,1.01435,0.80492,2.9665,69.63,-0.2678,-0.0428,0.225,1358.3062,0.122749,-437.875428,-437.866494,-437.86555,-437.910943,30.335,-1618.8891337941,-1627.503577346,-1636.393497349,-1511.412529819
gdb_75019,CC1=CC=C(C=CC1)C,3.33813,1.19376,0.94527,0.3987,97.29,-0.2023,-0.0206,0.1817,1316.9491,0.18295,-349.990728,-349.981808,-349.980864,-350.023862,34.571,-2112.511558536,-2125.5794334611,-2137.434333489,-1970.9336054651
gdb_109714,COC1C(O)C11CCO1,2.25512,1.39012,1.08507,2.5503,71.97,-0.2109,0.0507,0.2616,1195.0645,0.156941,-460.096783,-460.087292,-460.086348,-460.131498,33.962,-1769.3770871561,-1780.307666427,-1790.976574445,-1641.39411657
gdb_113216,CCC1CC1(C)N1CC1,3.56639,0.87173,0.85419,1.0761,91.16,-0.2243,0.0842,0.3084,1542.0675,0.215814,-368.371873,-368.361639,-368.360695,-368.407439,38.541,-2202.3940651691,-2217.3024239911,-2230.936312034,-2041.9776644091
gdb_82561,OC1C2CC3(CCC13)O2,2.82624,1.7296,1.369,0.8801,75.0,-0.2335,0.0695,0.3031,988.6621,0.16077,-422.968163,-422.960969,-422.960025,-422.999313,30.008,-1825.3427323391,-1837.715327292,-1848.38423531,-1695.37871584
gdb_75956,CC1C(=O)CCNC1=O,2.10263,1.8372,1.05312,3.6312,72.95,-0.2462,-0.0243,0.2219,1123.4663,0.148616,-439.155241,-439.146631,-439.145687,-439.188961,31.772,-1794.1316896971,-1804.726551653,-1814.802463666,-1672.157745295
gdb_102763,CC#CC(CO)CC=O,3.23307,0.74615,0.63465,3.1548,82.58,-0.248,-0.0261,0.2219,1753.233,0.155598,-423.00846,-422.997459,-422.996515,-423.047236,36.927,-1850.6294625121,-1860.6131307021,-1871.28203872,-1725.4508296471
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_79666,OC1C2C3CC3C12C#N,2.69763,1.52742,1.20454,4.9631,74.32,-0.2316,0.0056,0.2372,1039.6589,0.124167,-400.680442,-400.672667,-400.671723,-400.7125,30.158,-1633.2095166831,-1642.5518706751,-1651.441790678,-1523.8196377671
gdb_23731,FC1=COC(=N)N=C1,5.78569,1.59929,1.25295,2.9085,57.73,-0.2368,-0.082,0.1548,847.2356,0.07244,-438.692145,-438.686006,-438.685062,-438.722977,22.584,-1162.904071363,-1168.828383832,-1174.753951319,-1088.137001522
gdb_65790,CC1(CN=CO1)C1CO1,2.77402,1.44407,1.26692,3.1261,70.85,-0.2485,0.026,0.2745,1061.1974,0.147501,-439.077819,-439.069572,-439.068627,-439.11097,30.792,-1745.548687899,-1756.371335622,-1766.446620126,-1623.217690876
gdb_17735,C1CC11C2C3CN2C13,6.06836,1.71197,1.62397,1.6477,73.61,-0.2248,0.0862,0.311,838.9354,0.143244,-326.600407,-326.594261,-326.593317,-326.630338,25.295,-1623.1681176651,-1634.4212365621,-1643.904780079,-1508.4557074111
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_51426,O=CCC1C2CC1OC2,4.00798,0.96846,0.94258,1.0419,75.66,-0.2401,-0.0253,0.2148,1292.2651,0.15972,-423.005706,-422.997749,-422.996805,-423.039482,30.052,-1848.901302726,-1860.795108312,-1871.46401633,-1720.5851248611
gdb_133125,c1ccc(c(c1)CO)F,2.48565,1.4906,0.93723,0.7561,74.68,-0.2346,-0.0011,0.2336,1174.6168,0.124684,-445.913329,-445.905364,-445.904419,-445.946443,29.73,-1694.7166938451,-1703.9398211271,-1712.8291136211,-1586.128771431
gdb_81200,CC1C2CC11OC(=O)C21,3.33584,1.38949,1.25403,4.2619,73.3,-0.2665,-0.01,0.2566,1045.8207,0.135531,-421.723976,-421.71664,-421.715696,-421.755593,29.169,-1672.4558120701,-1682.962195257,-1692.445111265,-1556.155804046
gdb_128088,CNC(C)C1=NNC=N1,3.91413,1.01244,0.89376,2.5375,77.28,-0.2082,0.0108,0.219,1348.9276,0.161038,-415.403425,-415.394375,-415.393431,-415.438153,32.731,-1776.723335019,-1787.9300182501,-1798.598926268,-1648.28416539
gdb_55002,CC(=O)C1CN1C(N)=O,2.68897,1.35647,1.15169,3.1952,70.15,-0.2401,-0.0228,0.2173,1124.2754,0.134207,-455.175192,-455.165788,-455.164844,-455.209917,33.731,-1658.046950412,-1667.254389969,-1676.737305977,-1543.0810265221
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_22802,C1CCC(=O)C(=NO)C1,2.612,1.41083,1.02438,2.9447,76.53,-0.2347,-0.0461,0.1886,1175.2905,0.148076,-439.075507,-439.067111,-439.066167,-439.108784,31.778,-1744.0978870911,-1754.8270359731,-1764.902947986,-1621.8459562021
gdb_36533,C1COC(OC1)CC#N,3.95419,1.01199,0.85312,4.9321,72.59,-0.2772,0.0363,0.3135,1329.4384,0.148945,-439.107498,-439.099296,-439.098352,-439.140835,30.536,-1764.1725275101,-1775.023413138,-1785.099325151,-1641.958247161
gdb_76506,CC1C(O)C11OC2CC12,3.00031,1.36305,1.2024,2.6195,75.73,-0.2324,0.0593,0.2917,1111.6382,0.157933,-422.957255,-422.948735,-422.947791,-422.990204,32.855,-1818.497864167,-1830.038382186,-1840.707290204,-1689.662736359
gdb_70379,CC12CC1CC2(C)C#N,2.34089,1.52547,1.32641,3.8506,82.84,-0.2659,0.0374,0.3034,1092.2526,0.170185,-366.011034,-366.001972,-366.001028,-366.044168,34.773,-1976.6495849461,-1988.7391733401,-2000.001077363,-1841.4490058421
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_14711,CCCN=COCC,7.4015,0.65834,0.61612,2.8178,80.62,-0.2402,0.0297,0.2699,1881.393,0.186361,-366.265302,-366.25497,-366.254026,-366.302152,35.125,-1903.034621629,-1915.2145713191,-1927.070098856,-1765.66599893
gdb_121480,CCOC=NC1CC1O,5.21247,0.59112,0.5572,4.5798,84.43,-0.2265,0.0099,0.2363,2027.1658,0.168379,-440.262303,-440.252177,-440.251233,-440.298985,35.924,-1860.971438341,-1872.3921021411,-1883.654006164,-1727.4852138251
gdb_121891,CN(CCCO)C(=O)N,3.23138,0.73526,0.64767,3.4959,76.4,-0.2302,0.059,0.2892,1751.3114,0.181687,-457.573664,-457.562609,-457.561665,-457.611187,38.46,-1907.4064768321,-1919.132110006,-1930.987010034,-1767.45439958
gdb_7423,CC(C)C(=O)C(=N)N,3.27421,1.49242,1.20347,1.8839,70.25,-0.2469,-0.0511,0.1957,1062.7372,0.152449,-381.158056,-381.148673,-381.147728,-381.192191,33.893,-1687.475239985,-1697.584409975,-1707.660321988,-1568.15126609
gdb_111470,CCN1C2CC2CC1=O,2.2981,1.66153,1.1101,3.5506,79.45,-0.2251,0.0327,0.2578,1149.0404,0.17215,-403.186767,-403.178236,-403.177292,-403.22042,32.363,-1950.24777128,-1962.6699394441,-1973.931843467,-1815.116845675
gdb_60258,CC(O)CC1OCC1C,2.95416,0.97949,0.81562,3.453,82.25,-0.2454,0.0698,0.3153,1506.4869,0.204898,-425.417354,-425.407314,-425.40637,-425.452678,37.389,-2106.52888773,-2120.6698030451,-2133.710695083,-1952.4421702531
gdb_124595,CC(C)n1cnc(n1)O,3.96329,1.06869,0.9074,3.2153,73.88,-0.2295,0.0149,0.2444,1298.1136,0.148752,-435.305348,-435.296688,-435.295744,-435.339057,32.195,-1727.450073321,-1738.0129323181,-1748.088844331,-1605.109036154
gdb_37013,C1CC2(C1)C3(O2)COC3,3.49661,1.12512,1.094,2.0942,75.65,-0.2518,0.0648,0.3166,1201.6106,0.158536,-422.971803,-422.96365,-422.962706,-423.004924,30.891,-1827.6268650991,-1839.397678921,-1850.0665869391,-1698.899668839
gdb_42602,N=C1C2C3CC(=O)N1C23,2.54004,2.16528,1.47059,4.1694,70.09,-0.2616,-0.0307,0.2308,881.7019,0.11427,-416.79459,-416.788036,-416.787092,-416.825632,26.15,-1556.2342426711,-1565.453604899,-1573.750528897,-1452.584188578
gdb_61487,NC(CC(O)C#N)C#N,3.31822,0.85578,0.70543,4.6847,70.68,-0.2914,-0.003,0.2885,1492.2298,0.12432,-434.077656,-434.068327,-434.067383,-434.112414,33.152,-1584.913914007,-1593.279863995,-1602.169783998,-1476.602095553
gdb_463,CC1COC=N1,7.02791,3.53681,2.66173,1.5301,49.75,-0.2473,0.0239,0.2712,509.7285,0.109629,-286.508233,-286.502604,-286.50166,-286.53756,19.822,-1236.690972146,-1244.7124196931,-1251.825234208,-1152.968721366
gdb_112566,CC1(C)CC(CO)C=C1,3.53737,0.91252,0.88217,1.3162,87.86,-0.2347,0.0286,0.2633,1463.991,0.204934,-388.306053,-388.296137,-388.295193,-388.340656,37.874,-2173.3623612841,-2187.5817152241,-2200.622607262,-2019.0792334901
gdb_56234,CC(=O)COCC(=O)N,4.95674,0.67304,0.5993,3.9768,70.49,-0.2435,-0.0234,0.2201,1792.7953,0.143683,-476.263181,-476.252419,-476.251475,-476.30173,35.897,-1725.1891583941,-1734.432993473,-1744.508905486,-1605.9894312811
gdb_68342,CC12CC(O1)C=C2C#C,2.99099,1.51263,1.18268,1.5397,82.99,-0.2248,-0.0345,0.1903,1061.9228,0.134527,-384.62302,-384.615024,-384.61408,-384.655192,31.623,-1745.780866229,-1755.8737209851,-1765.356636993,-1630.085149372
gdb_34194,N#CC12OC3C=CC1C23,4.32944,1.4219,1.28342,4.6804,72.33,-0.2505,-0.0368,0.2136,952.7515,0.102071,-399.510712,-399.504249,-399.503305,-399.541486,25.838,-1527.045034027,-1535.433574339,-1543.137502332,-1430.220395327
gdb_87481,CC1C2CC1C21CC1O,3.87153,1.10713,1.02092,1.5468,84.08,-0.2434,0.0704,0.3138,1258.9594,0.182148,-387.011218,-387.002635,-387.001691,-387.044,34.032,-1988.693365183,-2001.9720831321,-2013.82698316,-1846.6385052721
gdb_54778,NC(=O)N1C2CC1C2=O,4.05864,1.16585,1.09176,3.0134,66.86,-0.2486,-0.012,0.2366,1097.4249,0.112496,-453.915745,-453.908014,-453.90707,-453.94832,29.245,-1495.584242803,-1504.064399429,-1512.361323427,-1392.640136335
gdb_69060,OC12CC1(CC2)OC=O,3.34675,1.05803,0.93536,3.6361,70.38,-0.2407,0.0007,0.2414,1262.4522,0.133572,-458.944141,-458.935204,-458.93426,-458.978543,32.056,-1673.9354782921,-1683.436592061,-1692.919508069,-1559.127059161
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_113203,COC1CC1(O)C(C)C,2.67727,1.11091,0.97104,1.5727,82.22,-0.2254,0.0671,0.2924,1366.968,0.202481,-425.404476,-425.393723,-425.392779,-425.439829,40.035,-2098.447826828,-2112.1413282261,-2125.182220264,-1944.379307112
gdb_123701,C1C2OC3=C(NN=N3)C12,4.21735,1.63762,1.28783,5.7029,66.75,-0.219,-0.0069,0.212,914.8311,0.104375,-432.825859,-432.819848,-432.818904,-432.856151,24.317,-1427.251650248,-1435.92256961,-1443.626497603,-1329.508338372
gdb_39065,C1C2OC=NC3COC123,2.72533,2.03632,1.37158,0.7639,68.5,-0.2362,0.0144,0.2506,916.5091,0.126114,-437.849565,-437.842863,-437.841919,-437.88061,26.63,-1602.659868527,-1612.6749121671,-1621.56483217,-1492.378299322
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_2990,OC(C=O)C1CC1,5.41012,1.8293,1.67156,2.1647,57.64,-0.2653,-0.0364,0.229,775.3701,0.123958,-345.646841,-345.639691,-345.638747,-345.678239,25.927,-1431.749007251,-1440.5937466061,-1448.891925622,-1333.565811566
gdb_32458,COc1coc(c1N)O,3.24325,1.2423,0.90659,1.002,68.59,-0.1816,0.0406,0.2222,1230.5681,0.123175,-475.021621,-475.012358,-475.011414,-475.055518,33.326,-1573.9507042681,-1582.35806985,-1591.247989853,-1465.202767059
gdb_110094,OCC1C(C=O)N1C=O,2.11713,1.44596,1.16525,4.3932,67.92,-0.2525,-0.0539,0.1986,1110.8002,0.121657,-475.006031,-474.996683,-474.995739,-475.040693,32.037,-1564.1678389581,-1572.5218662751,-1581.4117862781,-1455.899946134
gdb_125755,Cc1cc(on1)CC=O,4.89693,0.82691,0.77201,2.4064,73.76,-0.2515,-0.0397,0.2118,1466.1699,0.122562,-437.900488,-437.891738,-437.890794,-437.935539,30.359,-1634.614509334,-1643.344414542,-1652.234334545,-1526.846741183
gdb_74069,NC1=CC(=O)C(C1)C=O,2.29833,1.46496,0.98997,5.4375,75.41,-0.2277,-0.0272,0.2005,1165.5071,0.124232,-437.945927,-437.937481,-437.936537,-437.979448,31.121,-1663.127890785,-1672.048558729,-1680.938478732,-1554.400033864
gdb_88032,CC1NC11CCC1C#N,2.29283,1.37466,1.07302,2.7668,80.5,-0.2554,0.0189,0.2743,1201.5918,0.159563,-382.056677,-382.047848,-382.046904,-382.090358,32.972,-1856.686806889,-1868.0334246271,-1878.702332645,-1728.206849175
gdb_45337,N=C1OC2COC(=N)C12,2.60331,1.82532,1.2327,4.1875,67.7,-0.271,-0.0046,0.2664,979.5225,0.114627,-453.956241,-453.949224,-453.94828,-453.988113,26.66,-1520.995847267,-1529.924045319,-1538.220969317,-1417.610601972
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_75279,CC1=CCC2C1OC2=O,3.04784,1.46175,1.14593,4.2429,73.6,-0.2581,-0.0029,0.2552,1082.7988,0.136982,-421.875163,-421.867531,-421.866587,-421.907432,28.982,-1767.3270152531,-1777.6476557761,-1787.130571784,-1651.436143097
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_100784,CCC(O)C(C)C1CO1,3.08377,0.91826,0.75133,1.6601,81.93,-0.2596,0.064,0.3236,1573.4752,0.202918,-425.408006,-425.397133,-425.396188,-425.444509,39.323,-2100.6629335981,-2114.281133916,-2127.321398445,-1947.316049232
gdb_104482,CNC1(C=O)C2CC1O2,2.50942,1.63316,1.17654,1.952,72.36,-0.2251,-0.0335,0.1917,1070.2009,0.146456,-439.002129,-438.993689,-438.992745,-439.03529,31.673,-1698.0525316891,-1708.754070175,-1718.829982188,-1575.727809756
gdb_6890,CC1C(CO)C1(C)C,2.70569,1.40961,1.24285,1.7849,78.56,-0.2511,0.068,0.3191,1137.0534,0.198258,-350.195997,-350.185967,-350.185023,-350.230187,36.991,-2008.149281728,-2021.4079193891,-2033.856442931,-1862.734111122
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_58921,CC(C)C12OC3C1NC23,2.80152,1.56822,1.22641,1.0116,78.3,-0.234,0.0589,0.2928,1086.7418,0.169765,-403.040264,-403.031809,-403.030865,-403.073405,32.77,-1858.315820253,-1870.785679101,-1882.047583124,-1722.86361004
gdb_120166,COCC1C2CC1(C)C2,3.03789,1.0617,0.92331,0.8792,87.81,-0.2508,0.0861,0.3368,1399.5395,0.205399,-388.233525,-388.224105,-388.223161,-388.268015,35.569,-2127.850388532,-2142.3809869361,-2155.421878974,-1973.4963522211
gdb_54598,NC(=O)C12COC1CN2,2.78774,1.563,1.17859,3.8391,68.34,-0.2323,0.0136,0.2458,1045.7461,0.137201,-455.128723,-455.120664,-455.119719,-455.161635,30.494,-1628.887234691,-1638.938673853,-1648.420962352,-1512.783636984
gdb_61411,CC(CC(C)=O)C(C)=O,3.10402,0.86466,0.75415,1.3462,79.69,-0.244,-0.013,0.231,1583.577,0.177669,-424.279335,-424.268148,-424.267204,-424.317176,38.706,-2020.2633429731,-2031.9073999771,-2043.762300005,-1881.1270274211
gdb_37185,C1OC23CC(C4NC24)C13,3.7943,1.66906,1.51329,2.491,74.15,-0.2264,0.0599,0.2863,908.9141,0.150664,-401.825079,-401.819017,-401.818073,-401.855025,26.905,-1723.6279160021,-1735.822298399,-1745.898210412,-1599.541776306
gdb_11376,CCC1=CCC(C)C1,4.23519,1.19047,1.01744,0.2114,84.79,-0.2238,0.0341,0.2579,1258.764,0.200609,-313.099899,-313.090984,-313.09004,-313.133577,33.373,-2084.522774609,-2098.4817123141,-2110.930235856,-1939.042343067
gdb_121364,CCOC1OCCC1O,2.46548,1.18008,0.93845,1.3391,75.04,-0.2544,0.0877,0.3421,1348.6889,0.182312,-461.370613,-461.361019,-461.360075,-461.405921,34.771,-1940.8652567121,-1953.508308044,-1965.363208072,-1799.883437191
gdb_2698,CCOCCC#N,15.52552,0.89099,0.86078,3.938,62.8,-0.2722,0.0335,0.3056,1289.9834,0.13541,-325.789398,-325.781,-325.780056,-325.822834,27.958,-1508.933869269,-1517.884030136,-1526.775205157,-1405.291972793
gdb_102156,COC(CC#N)C(N)=O,2.45299,1.20559,0.9115,1.7701,69.7,-0.2542,0.0063,0.2605,1276.1083,0.134237,-455.179619,-455.169673,-455.168729,-455.215199,34.716,-1660.8249327551,-1669.6922624341,-1679.175178442,-1546.3955290601
gdb_90202,CC1CC23OC4C2CC134,3.03303,1.74732,1.5729,1.8152,79.44,-0.2101,0.0636,0.2737,945.2236,0.158774,-385.736509,-385.729271,-385.728327,-385.767607,30.056,-1816.6536152161,-1828.999227282,-1839.6681353,-1686.912991921
gdb_57977,CC(C)C(=O)NCC#C,3.57068,0.76136,0.71688,3.0744,83.24,-0.2454,0.0247,0.27,1665.1859,0.168109,-403.153922,-403.143126,-403.142182,-403.191213,38.218,-1929.6372381751,-1940.638098454,-1951.900002477,-1796.7891903121
gdb_18976,C1C2C3CCOC2C13,4.17553,2.22831,1.82348,1.33,70.91,-0.2368,0.0957,0.3325,777.1143,0.157477,-347.761861,-347.756027,-347.755083,-347.791441,24.64,-1736.4102743321,-1748.7477287811,-1758.824268303,-1614.8442107801
gdb_13447,OC1C(O)C1OC=O,3.62289,1.5043,1.38659,3.4742,54.52,-0.2602,-0.0006,0.2596,910.2988,0.105336,-456.796506,-456.788721,-456.787777,-456.828865,28.034,-1348.8080051761,-1356.365096063,-1364.069651565,-1254.959641663
gdb_109664,CC1C(CO)C1(C)CO,2.63167,0.95318,0.88126,1.6381,82.44,-0.2547,0.0696,0.3244,1460.6473,0.203289,-425.405154,-425.393943,-425.392998,-425.441284,40.613,-2098.8732779301,-2112.279380206,-2125.319644735,-1945.292332707
gdb_126066,CC1OC1C1=CN=NN1,3.89595,1.07653,1.0384,4.7593,71.42,-0.2533,-0.0101,0.2432,1183.433,0.125262,-434.044826,-434.036994,-434.03605,-434.077976,28.613,-1564.3127935371,-1573.6181244981,-1582.508044501,-1454.991940611
gdb_58567,CC(O)C1(C)OCC1C,2.078,1.44527,1.18553,0.9543,80.96,-0.2354,0.0695,0.305,1217.3549,0.203091,-425.417845,-425.407217,-425.406272,-425.453164,39.556,-2106.8369946491,-2120.6089346721,-2133.649199201,-1952.7471396271
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_35579,N#CC1NC2CCCC12,3.21192,1.28139,1.07247,4.6447,79.11,-0.2478,0.0178,0.2657,1157.2345,0.162581,-382.076442,-382.068708,-382.067764,-382.109053,29.983,-1869.089522274,-1881.123262367,-1891.792170385,-1739.93812993
gdb_52896,CC#CC1(CC1C)C=O,1.82782,1.27637,0.85805,3.1427,87.51,-0.2372,-0.0147,0.2225,1426.0168,0.155891,-385.873586,-385.863186,-385.862242,-385.910698,36.167,-1902.6706664091,-1913.0320950171,-1923.701003035,-1776.7038822401
gdb_128070,CNC(=O)c1cnoc1,4.63362,0.99046,0.82368,4.4651,69.34,-0.2607,-0.0368,0.2239,1323.7659,0.112997,-453.967199,-453.958711,-453.957767,-454.001923,29.197,-1527.872090889,-1535.877223202,-1544.1741472,-1426.276501262
gdb_5887,CC(C)(C)OCCO,3.38633,1.13094,1.06879,2.4239,75.06,-0.2564,0.0704,0.3269,1252.9861,0.197081,-387.341138,-387.330841,-387.329896,-387.37661,37.652,-1962.5507127341,-1975.6411779831,-1988.089074016,-1817.6839849941
gdb_127736,Cn1c(c(nn1)CO)O,3.11895,1.36279,0.97729,3.1476,67.96,-0.2243,0.0139,0.2382,1162.4383,0.124873,-471.19885,-471.190163,-471.189219,-471.232834,30.922,-1524.28838699,-1533.056570247,-1541.94649025,-1415.234852898
gdb_91214,CC1CC2OC(=O)C12O,2.11706,1.6436,1.53887,2.9531,67.76,-0.2667,-0.0046,0.2622,997.7051,0.134869,-458.974438,-458.966027,-458.965083,-459.007419,31.407,-1692.9471184651,-1702.778301968,-1712.261217976,-1577.2470090451
gdb_10579,CN1CC1(C#N)C#N,2.70803,1.97733,1.37807,4.5939,64.63,-0.2862,-0.0318,0.2544,892.5884,0.094628,-357.625179,-357.617403,-357.616458,-357.657255,27.423,-1341.847047839,-1348.5218610721,-1355.63279306,-1254.606354096
gdb_43722,N=C1CC2(CC=CC2)O1,4.41325,1.12016,1.08038,2.9708,78.33,-0.2526,0.0148,0.2674,1164.886,0.148626,-401.966842,-401.95925,-401.958306,-401.999219,29.828,-1812.585474369,-1823.8197679961,-1833.895680009,-1690.024809052
gdb_110164,CNC1C(OC1=O)C#N,2.68525,1.20204,0.90774,4.0343,67.16,-0.2596,-0.0203,0.2393,1245.9751,0.112187,-453.955621,-453.946977,-453.946033,-453.989643,30.135,-1520.6067916871,-1528.514032596,-1536.810956594,-1418.570690742
gdb_86438,CC1OC(C)C=CC=C1,2.15913,1.63278,1.00503,0.8805,88.74,-0.2157,-0.0269,0.1888,1241.8621,0.182385,-387.10167,-387.092729,-387.091785,-387.135245,34.589,-2045.4528092511,-2058.506878978,-2070.361779006,-1903.895563977
gdb_20229,C1C=C2C3C4C3N1C24,4.51239,2.82985,2.38632,0.9396,69.93,-0.2018,-0.0432,0.1587,628.4853,0.120139,-325.370202,-325.36492,-325.363976,-325.398983,22.867,-1479.0550282341,-1489.0732094191,-1497.370760926,-1376.991944402
gdb_119044,CCC1(COC)NC1C,1.98327,1.15798,0.83752,2.2732,87.09,-0.2331,0.0819,0.3149,1525.5721,0.215459,-405.52265,-405.511522,-405.510578,-405.55928,39.838,-2160.3321368991,-2174.678875166,-2188.312763209,-2000.327382043
gdb_105362,OCC1(OC2CC12)C=O,2.90597,1.38495,1.15378,3.8918,68.38,-0.2472,-0.0471,0.2001,1087.4533,0.134128,-458.913778,-458.905416,-458.904472,-458.946945,31.331,-1654.8824225251,-1664.744353969,-1674.227269977,-1539.2990297791
gdb_14770,CCCCCOC=O,9.4164,0.56773,0.5578,4.2598,74.04,-0.2763,0.0102,0.2865,1980.8801,0.175171,-386.173369,-386.163493,-386.162549,-386.209771,33.318,-1857.616775227,-1869.1943162771,-1880.456847809,-1726.704592629
gdb_6527,CC1(C)CC1(C)CO,3.10978,1.50172,1.23339,1.3621,78.9,-0.2563,0.0737,0.33,1097.9562,0.197664,-350.19522,-350.185139,-350.184195,-350.229284,37.407,-2007.6617072351,-2020.8883419371,-2033.336865479,-1862.1674704951
gdb_51014,C1CC1(CC=O)NC=O,2.23957,1.20466,0.93545,3.485,73.36,-0.2454,-0.0245,0.2209,1282.8753,0.145398,-439.102359,-439.092862,-439.091917,-439.13796,33.553,-1760.9477587591,-1770.9860202321,-1781.061304736,-1640.1541587861
gdb_6089,CC(C)CNC(=O)C,4.28311,0.97721,0.95796,3.4701,76.42,-0.2405,0.0379,0.2784,1352.4416,0.186559,-366.312903,-366.302493,-366.301549,-366.349822,36.151,-1932.904677538,-1945.0356815261,-1956.891209063,-1795.5793529601
gdb_78671,CC1C2N3C1C(C)C23C,2.56754,1.55575,1.17872,1.7043,85.66,-0.2342,0.0866,0.3207,1166.0353,0.19396,-367.172349,-367.163407,-367.162463,-367.205245,34.903,-2077.533579367,-2091.4755743291,-2103.923470362,-1928.812691349
gdb_114969,COC1CC=C2COC12,2.86278,1.44927,1.13563,2.0784,78.11,-0.2356,0.0064,0.242,1130.2513,0.159136,-422.970422,-422.962173,-422.961229,-423.003492,30.94,-1826.7602751701,-1838.4708481281,-1849.139756146,-1698.001075951
gdb_46798,O=C1COC2CC(C2)N1,2.90492,1.61968,1.26884,4.0915,71.83,-0.2338,0.0203,0.254,1011.0771,0.15017,-439.095656,-439.08832,-439.087375,-439.127456,29.325,-1756.7415659321,-1768.1358743541,-1778.211158858,-1633.56280425
gdb_8501,CC12CC3(O)C1CC23,3.81471,2.05808,1.62711,1.41,72.21,-0.251,0.0821,0.3331,842.1383,0.153309,-347.736817,-347.729573,-347.728629,-347.767552,29.184,-1720.694938936,-1732.1476056951,-1742.224145217,-1599.8536482791
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_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_35793,N#CC1CCN2CC2C1,3.73647,1.13306,0.96424,3.0245,79.29,-0.237,0.0357,0.2727,1222.9261,0.162223,-382.069057,-382.06123,-382.060285,-382.101504,30.438,-1864.455368309,-1876.4307500651,-1887.099030574,-1735.201064489
gdb_41556,C1OC2C3C4CN(C34)C12,3.33375,1.8974,1.71842,1.1187,73.21,-0.2241,0.0771,0.3013,855.8397,0.151349,-401.872651,-401.866654,-401.865709,-401.902697,25.814,-1753.4797741501,-1765.714944632,-1775.790229136,-1629.4563853541
gdb_22383,CC12CC(CC1O2)=NO,4.15943,1.07529,0.94933,1.8518,75.1,-0.2444,0.0086,0.253,1251.7418,0.146441,-439.050402,-439.04193,-439.040986,-439.083384,32.519,-1728.3442736461,-1739.025731844,-1749.101643857,-1605.9072276021
gdb_45775,O=C1NC=NC1CC#C,3.42788,1.13749,0.89002,2.8231,72.39,-0.2518,-0.0245,0.2274,1235.5164,0.112562,-416.819628,-416.811433,-416.810489,-416.853011,30.015,-1571.945813013,-1580.1354329721,-1588.43235697,-1469.764757489
gdb_16764,CCC1CC2CC2O1,4.78856,1.38611,1.22167,1.3483,74.64,-0.2332,0.0874,0.3206,1065.08,0.177847,-349.000578,-348.992764,-348.99182,-349.032886,30.037,-1885.8647203711,-1898.7368124881,-1909.99934402,-1752.6395395991
gdb_10483,CCC1(CC#C)CO1,2.69117,1.62036,1.21082,1.274,72.66,-0.2586,0.0467,0.3053,1053.6191,0.151168,-347.755653,-347.746744,-347.7458,-347.789565,32.587,-1732.51469846,-1742.922562734,-1752.999102256,-1613.667003896
gdb_78096,CC12CN(C=O)C1C2O,2.98043,1.27679,1.08323,4.5126,74.62,-0.2305,0.0238,0.2544,1161.0583,0.146436,-439.067319,-439.058476,-439.057532,-439.100795,32.739,-1738.959843399,-1749.408495758,-1759.484407771,-1616.832786801
gdb_10310,COC(C#C)C(C)C,2.39345,1.7488,1.07547,0.8016,77.57,-0.2621,0.0381,0.3002,1148.1266,0.173344,-348.966201,-348.956143,-348.955199,-349.000779,36.19,-1864.292843478,-1875.756805399,-1887.019336931,-1732.492108136
gdb_130039,c1c2c(n[nH]1)C(=NC2)N,3.3044,1.66945,1.11754,2.795,73.82,-0.2187,-0.0066,0.2122,1013.0279,0.11742,-413.019723,-413.012882,-413.011938,-413.050664,27.276,-1536.632116529,-1545.670756165,-1553.967680163,-1432.558493861
gdb_45487,O=C1CC2OCC3C2C13,2.9524,1.71337,1.50812,2.9041,70.52,-0.2362,-0.0182,0.2181,920.4866,0.138477,-421.846604,-421.839965,-421.83902,-421.877798,26.725,-1749.4059857221,-1760.349742682,-1769.832031181,-1632.840541391
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_8038,CC1OC2(C)COC12,3.40336,2.03175,1.57971,1.3422,67.59,-0.2414,0.0627,0.3042,876.5899,0.152706,-384.909667,-384.901893,-384.900949,-384.941409,29.449,-1692.4840168231,-1703.603476303,-1713.680015825,-1572.018604057
gdb_28737,c1c([nH]c(n1)OC=O)N,6.72547,0.84686,0.75902,5.2173,67.23,-0.2101,-0.01,0.2002,1394.8397,0.101696,-470.053786,-470.045463,-470.044519,-470.087503,29.31,-1433.602041328,-1440.821532373,-1448.525460366,-1337.751924105
gdb_41783,C1OC2C=CCOCC12,2.97009,1.57121,1.1509,0.7924,75.53,-0.2464,-0.0033,0.2431,1069.137,0.161507,-422.994761,-422.98726,-422.986316,-423.026754,29.396,-1842.0332167211,-1854.2131664111,-1864.882074429,-1712.5981903091
gdb_97824,CCC#CC1CN=CO1,4.11919,0.72611,0.69617,2.1451,82.03,-0.2488,0.0196,0.2684,1688.6778,0.147685,-401.937676,-401.928449,-401.927505,-401.975104,31.89,-1794.2835468751,-1804.4918632871,-1814.5677753,-1674.8924295171
gdb_47976,O=CC#CC12CC1CO2,5.2517,0.73361,0.68704,5.1759,84.28,-0.2479,-0.0647,0.1832,1585.2953,0.110855,-420.554376,-420.546097,-420.545153,-420.588337,29.398,-1566.3729055841,-1574.5104422961,-1582.807366294,-1464.9147404281
gdb_123759,C1CC(O1)C1=CNN=C1,4.86527,1.00766,0.94838,2.9823,74.61,-0.2349,0.0196,0.2544,1250.4983,0.138822,-418.003542,-417.995934,-417.99499,-418.037059,27.904,-1687.0108833251,-1697.345956555,-1706.828872563,-1571.542952235
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_7285,CC(O)C(C)NC=O,2.92739,1.38077,1.16441,4.113,69.16,-0.2448,0.0375,0.2823,1107.4179,0.163644,-402.233279,-402.223609,-402.222665,-402.268075,34.424,-1746.606668073,-1757.424295724,-1768.093831251,-1621.064079988
gdb_108700,OCC1=C2CN3C(C1)C23,3.35525,1.52916,1.21631,1.946,79.32,-0.2091,-0.0418,0.1673,1029.2922,0.147719,-401.81822,-401.810607,-401.809663,-401.85013,30.018,-1719.323831771,-1730.544947709,-1740.620859722,-1596.470119751
gdb_34030,C#CC12CN1CCCC2,2.99853,1.32198,1.13798,1.8519,85.53,-0.2232,0.0425,0.2658,1158.4835,0.171913,-365.962325,-365.954064,-365.95312,-365.99481,33.005,-1946.084249065,-1958.6764721681,-1969.938376191,-1810.47641662
gdb_28355,Cc1cnc(c(=O)o1)N,3.23976,1.44485,1.00571,1.7919,75.64,-0.2101,-0.0491,0.1609,1124.1721,0.112953,-454.014813,-454.006648,-454.005703,-454.047337,30.548,-1557.750304415,-1565.958122135,-1574.254418624,-1454.774194988
gdb_72547,OC12CCC(CC1)OC2,2.50048,1.62441,1.60262,1.3609,76.23,-0.2379,0.0671,0.305,993.7753,0.1856,-424.247677,-424.239866,-424.238922,-424.279657,31.867,-2000.3976630511,-2014.160190439,-2026.015090467,-1857.58351725
gdb_1830,N=C1COC(=O)O1,6.67626,2.40724,1.78937,2.4678,45.0,-0.3014,-0.0204,0.281,629.7706,0.067972,-396.50754,-396.502087,-396.501143,-396.537093,19.209,-1059.741591763,-1065.207195153,-1070.540394144,-993.263915812
gdb_76558,OC1C(O)C11CCC1O,2.54753,1.22402,1.14726,2.0839,71.74,-0.2254,0.0492,0.2746,1174.7821,0.157753,-460.116695,-460.107445,-460.106501,-460.150691,34.915,-1781.8720463641,-1792.953855304,-1803.622763322,-1653.437896807
gdb_109010,OCC1=CC2CC1C=C2,3.57533,1.22188,1.15714,1.4888,80.03,-0.2107,0.0048,0.2155,1137.5023,0.160931,-385.872771,-385.865094,-385.864149,-385.905035,30.578,-1902.1592465741,-1914.229382189,-1924.897662698,-1773.1502987731
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_73944,CC1=C(CCC1=O)C=O,2.92712,1.25344,0.89195,0.4545,80.11,-0.2506,-0.0925,0.1581,1247.3656,0.134564,-421.888583,-421.879603,-421.878659,-421.923176,31.573,-1775.7481860331,-1785.2229444241,-1794.7058604321,-1661.3156447931
gdb_84821,CC1C=CCC1OC=O,2.83777,1.17205,0.92675,3.986,78.26,-0.2521,0.0093,0.2614,1282.5771,0.158692,-423.064148,-423.055303,-423.054358,-423.098684,32.298,-1885.5741837041,-1896.9107612981,-1907.579041807,-1757.7349126791
gdb_68817,CC12CC1(O)C(C2)C=O,2.85014,1.30929,1.11203,1.7103,76.42,-0.2372,-0.0237,0.2135,1160.2048,0.156721,-423.007902,-422.99866,-422.997715,-423.04185,34.351,-1850.2793124901,-1861.366769011,-1872.0350495201,-1722.071066173
gdb_109139,C1C=C(CNC1=O)CO,4.27494,0.9518,0.78978,5.0678,75.4,-0.236,0.0194,0.2554,1392.6491,0.148245,-439.125889,-439.116813,-439.115869,-439.160887,32.368,-1775.713045529,-1786.015488291,-1796.091400304,-1654.5410576291
gdb_94242,CC1OCC1(C)OC=O,3.07603,1.01733,0.96247,3.0903,72.74,-0.2636,-0.001,0.2626,1309.3907,0.156245,-460.170532,-460.160953,-460.160009,-460.205121,34.439,-1815.6552483971,-1826.5306068761,-1837.1995148941,-1687.593211677
gdb_7967,CC1=CC(=O)C(O)C1,3.76144,1.64991,1.19787,3.7679,68.96,-0.2417,-0.0485,0.1932,984.6653,0.130106,-383.783498,-383.775755,-383.774811,-383.815613,28.657,-1613.6544537161,-1623.0162604871,-1631.906807999,-1506.794063579
gdb_66080,OC1(CCC1C=O)C#C,2.58876,1.20998,1.097,3.908,75.67,-0.2444,-0.0246,0.2198,1175.7886,0.132389,-421.781995,-421.772527,-421.771583,-421.816615,34.275,-1708.8632567411,-1718.0317907401,-1727.514706748,-1594.447658244
gdb_88247,CN1CC1C#CCC#C,3.36957,0.73475,0.67796,0.9037,87.5,-0.2242,0.031,0.2552,1695.9927,0.144877,-364.712347,-364.702429,-364.701485,-364.749174,35.227,-1789.563424177,-1799.338759379,-1809.414671392,-1670.051197582
gdb_1279,CCCOC(=O)C,7.77081,1.15858,1.03409,2.0071,61.83,-0.265,0.02,0.285,1145.5681,0.146096,-346.903261,-346.894413,-346.893469,-346.937865,29.339,-1592.312245117,-1601.868579678,-1611.352750704,-1482.769881514
gdb_18320,N=C1OCC2CCC12,3.27827,2.31079,1.59425,3.1259,68.51,-0.2529,0.0257,0.2786,826.2084,0.145025,-363.873994,-363.867355,-363.866411,-363.905022,25.69,-1658.170569685,-1669.113699136,-1678.597242653,-1543.890513132
gdb_83314,CN1C2COC(C=O)C12,2.63189,1.56048,1.34169,2.9349,72.26,-0.2298,-0.0269,0.2029,1020.2474,0.147055,-439.05425,-439.046007,-439.045063,-439.087163,30.547,-1730.7589282781,-1741.584086037,-1751.6599980501,-1608.278584113
gdb_80860,CC1C2CC1(C)C(O)C2,2.15123,1.65961,1.36114,1.1667,85.07,-0.2563,0.0809,0.3372,1113.2711,0.206342,-388.289907,-388.280863,-388.279919,-388.322693,36.231,-2163.2306009701,-2177.9971427581,-2191.038034796,-2007.8072893231
gdb_21842,c1c(nno1)OC=O,8.20007,1.22942,1.08677,2.481,51.04,-0.2828,-0.0651,0.2177,960.4909,0.059377,-450.577136,-450.570709,-450.569765,-450.608628,21.795,-1050.9614858351,-1055.8158954591,-1061.1484669411,-982.950805397
gdb_21427,N=C1OC(=O)NN=N1,4.11621,2.1574,1.4155,2.8532,53.79,-0.2932,-0.1042,0.189,766.2826,0.061258,-446.771668,-446.765412,-446.764468,-446.803669,21.836,-1012.156956784,-1017.118042938,-1022.45061442,-944.105488261
gdb_132204,c1c(oc(nc1=O)F)N,2.05697,1.88627,0.98455,6.9174,60.5,-0.2462,-0.0277,0.2185,1063.3717,0.077645,-513.964099,-513.956829,-513.955885,-513.996023,27.096,-1293.0337502381,-1299.136902772,-1305.654838755,-1209.568778148
gdb_81616,CC1C2CC1C2NC=O,4.28657,0.9257,0.84089,3.8804,82.52,-0.2455,0.0306,0.2761,1413.5924,0.171722,-403.12288,-403.114243,-403.113298,-403.157335,32.61,-1910.1581037971,-1922.5137560071,-1933.775032521,-1775.5304404101
gdb_126050,CC1NC1C1=NNC=N1,3.86532,1.13545,1.03116,1.7766,74.88,-0.2392,0.0077,0.2469,1190.3555,0.138747,-414.188782,-414.180926,-414.179981,-414.221873,29.189,-1642.375540646,-1652.554364135,-1662.036652634,-1526.280100556
gdb_52067,C1CC1(COC=O)C#N,2.74806,1.0861,0.87488,5.7865,71.11,-0.2861,-0.0033,0.2828,1307.6462,0.122988,-437.904131,-437.895162,-437.894218,-437.93915,31.243,-1636.9005246211,-1645.493005358,-1654.382925361,-1529.112676182
gdb_4082,C1CC(=NO)COC1,4.05676,1.53573,1.19564,1.2591,68.17,-0.246,0.005,0.2509,995.5799,0.143373,-400.964306,-400.956888,-400.955944,-400.995967,28.335,-1578.1663097301,-1588.619982161,-1598.103525678,-1464.027442702
gdb_94783,CC1CCC2(CN2)C1=O,2.75501,1.44913,1.07697,3.9705,79.67,-0.2316,-0.0214,0.2102,1172.6128,0.171569,-403.160248,-403.151631,-403.150687,-403.193602,32.942,-1933.6068601091,-1945.9750624991,-1957.236966522,-1798.2883093131
gdb_9085,OC(CCC=O)C#N,5.3279,0.83752,0.75638,1.9022,63.39,-0.2641,-0.0349,0.2292,1394.1427,0.116408,-399.813227,-399.804319,-399.803375,-399.847891,30.065,-1483.705497433,-1491.4470759661,-1499.744627473,-1384.8220017041
gdb_20898,CCn1ccc(n1)O,4.72913,1.41545,1.17407,2.3112,67.75,-0.2124,0.029,0.2413,1023.5059,0.131893,-379.949666,-379.942052,-379.941107,-379.982088,28.102,-1557.051259389,-1566.493387312,-1575.383307315,-1450.023324349
gdb_51208,O=CCC12OC3C1NC23,3.75351,1.15033,1.03998,3.3975,69.08,-0.2455,-0.0278,0.2177,1147.2188,0.12254,-437.771331,-437.763645,-437.762701,-437.804797,28.405,-1553.567329421,-1562.964904205,-1571.854824208,-1444.8049595051
gdb_72394,CC12CCC(C)(C1)C=C2,2.97711,1.44084,1.34982,0.1845,89.65,-0.2316,0.0246,0.2562,1114.8791,0.207135,-351.181677,-351.173307,-351.172363,-351.213569,34.963,-2231.991154663,-2247.1812650261,-2260.222157064,-2076.2628736421
gdb_118854,CCOC1(C)CC1OC,2.02783,1.19159,0.93329,1.4122,83.51,-0.2315,0.0859,0.3174,1428.3027,0.201972,-425.395398,-425.384403,-425.383458,-425.431861,39.431,-2092.7513001261,-2106.2929443461,-2119.333208875,-1939.3793154001
gdb_6478,CN1CC(C1)(CO)O,4.3665,1.25487,1.19351,2.0888,68.36,-0.2238,0.0701,0.2939,1087.4892,0.164365,-402.164617,-402.155924,-402.15498,-402.197573,32.591,-1703.5206451151,-1714.9513490591,-1725.620884586,-1576.82344047
gdb_81013,OC1C2CC1(O)CC2O,2.56164,1.5225,1.26941,1.3338,70.41,-0.2501,0.0661,0.3162,1053.1987,0.159472,-460.143816,-460.135463,-460.134519,-460.176023,33.598,-1798.8907179531,-1810.5354024661,-1821.2043104841,-1669.3339547951
gdb_109564,CCC1C(C)N(C)C1=O,2.27701,1.33801,0.91799,3.6022,84.5,-0.2366,0.0396,0.2762,1356.5617,0.193026,-404.387076,-404.376653,-404.375709,-404.422622,37.199,-2075.600851647,-2088.612878271,-2101.060774304,-1928.2868388071
gdb_91701,CC1OC2OC1C=C2C,2.64246,1.59273,1.43488,1.7693,75.36,-0.2356,0.0077,0.2433,1029.2393,0.159761,-423.028566,-423.020675,-423.019731,-423.060648,31.11,-1863.2461584661,-1875.181379646,-1885.850287664,-1733.8669803551
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_52762,CC#CC1(C)C(C)C1O,2.04988,1.12426,0.99227,1.7322,88.97,-0.2322,0.0466,0.2788,1398.6446,0.178716,-387.061082,-387.049834,-387.04889,-387.097926,39.613,-2019.9834739591,-2031.5898804231,-2043.444780451,-1880.477555606
gdb_90895,CC1CN2C3CC1(O)C23,2.41477,1.92217,1.42363,2.1708,76.79,-0.2327,0.0603,0.293,990.8872,0.171821,-403.112844,-403.104954,-403.10401,-403.144582,32.12,-1903.860423473,-1916.6848249061,-1927.946728929,-1767.5278181331
gdb_79484,CN1C2C3CC2C13C#C,2.31222,1.92235,1.25273,1.1991,83.79,-0.2157,0.0253,0.2409,1037.1487,0.146545,-364.677673,-364.669799,-364.668854,-364.709664,31.392,-1767.805177111,-1778.8631407091,-1788.938425213,-1645.258316992
gdb_7033,N=COC(=O)CC=O,6.45782,0.91543,0.839,2.2773,59.12,-0.2684,-0.0444,0.224,1277.4864,0.0926,-435.771957,-435.763578,-435.762633,-435.806664,27.308,-1321.474968154,-1327.770765951,-1334.881697939,-1235.733393412
gdb_71906,CC12CC3CC(C1)C3C2,2.99239,1.61898,1.57357,0.1356,87.58,-0.2681,0.081,0.349,1013.0939,0.209806,-351.180363,-351.17321,-351.172266,-351.211165,31.414,-2231.166607837,-2247.1203966531,-2260.161288691,-2074.7543420061
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_130248,NC1=NOC(=O)C(=N)N1,3.20152,1.48731,1.01798,5.3631,65.12,-0.2481,-0.0579,0.1902,1063.9849,0.090618,-486.071311,-486.063728,-486.062784,-486.103533,28.427,-1295.994965209,-1302.789632661,-1309.900564649,-1205.584095998
gdb_100847,CCC(C)C(C=O)C#N,1.97565,1.21162,0.79818,3.4265,80.65,-0.2753,-0.0526,0.2227,1444.7871,0.167951,-403.178497,-403.167812,-403.166868,-403.215476,37.043,-1945.0582718501,-1956.1287856281,-1967.390689651,-1812.0144411791
gdb_64044,CC1(O)CC=CC2CC12,2.44097,1.6659,1.35071,1.4474,82.62,-0.2292,0.0143,0.2435,1060.6628,0.183258,-387.099135,-387.090724,-387.089779,-387.131319,34.383,-2043.862073936,-2057.2487234331,-2069.102995952,-1901.431963643
gdb_48296,O=CC(OCC#C)C#N,3.18605,0.86057,0.70402,4.3923,69.77,-0.2857,-0.059,0.2266,1500.1262,0.096202,-436.638929,-436.629226,-436.628282,-436.675176,32.276,-1470.8265027171,-1477.18128636,-1484.885214353,-1377.180197102
gdb_34556,C#CC1=CC2CCC1O2,3.71057,1.29615,1.21851,1.5059,82.24,-0.2307,-0.028,0.2027,1067.0603,0.137607,-384.663436,-384.656263,-384.655319,-384.694917,29.026,-1771.1422699731,-1781.7515646361,-1791.234480644,-1655.012944397
gdb_126061,CC1NCC2=NNN=C12,3.03722,1.63768,1.12037,1.1107,74.11,-0.2219,-0.0073,0.2146,1058.8948,0.139799,-414.183658,-414.176207,-414.175263,-414.215596,28.528,-1639.16018453,-1649.593149164,-1659.076065172,-1522.341226563
gdb_129400,NC(=[NH2+])CC1=N[N-]N=N1,5.01574,1.00192,0.84334,8.7077,67.27,-0.269,0.0029,0.2719,1277.2876,0.114543,-446.305621,-446.297576,-446.296632,-446.339435,29.09,-1418.484722009,-1426.766585791,-1435.063509789,-1315.59771886
gdb_86800,OC1CC(CC#C)C=C1,4.80154,0.82576,0.75209,1.0282,83.24,-0.2476,0.0097,0.2573,1498.5688,0.158434,-385.865299,-385.85626,-385.855316,-385.899595,34.17,-1897.470499326,-1908.685967683,-1919.354875701,-1769.7366498131
gdb_84075,CC1C(C)=CN(C)C1=O,2.41752,1.48963,0.98524,3.1784,83.68,-0.2005,0.0043,0.2047,1246.4482,0.169982,-403.209286,-403.199551,-403.198607,-403.243676,35.269,-1964.3786464511,-1976.045293779,-1987.307197802,-1829.7101949791
gdb_22011,Cc1cc(=NO)cn[nH]1,3.83158,1.12634,0.87521,3.3021,82.53,-0.1825,-0.0253,0.1572,1271.0923,0.124956,-434.037582,-434.02913,-434.028186,-434.07055,31.488,-1559.767118341,-1568.6833937221,-1577.5733137251,-1450.3320587771
gdb_26005,CC(=O)Nc1ccoc1,5.0119,0.9717,0.81803,3.9459,73.65,-0.2093,0.007,0.2163,1348.0099,0.124457,-437.946176,-437.937681,-437.936737,-437.981683,30.411,-1663.284140526,-1672.174060529,-1681.063980532,-1555.802516479
gdb_94893,CC1OCC2=C1COC2,2.94901,1.44095,1.04066,0.1837,77.85,-0.2277,0.0192,0.2469,1160.1352,0.160131,-423.027041,-423.018781,-423.017837,-423.060222,30.502,-1862.2892072411,-1873.9928776,-1884.661785618,-1733.599661521
gdb_96907,CN=C1OC2(CC12)C=O,3.24576,1.17232,0.94974,3.0804,75.55,-0.2586,-0.0442,0.2143,1234.9306,0.122204,-437.857253,-437.848723,-437.847778,-437.891012,30.506,-1607.4841577191,-1616.352114907,-1625.241407401,-1498.90564794
gdb_62210,OC(COCC#N)C#N,3.48425,0.79677,0.66976,1.6316,66.48,-0.3117,-0.0145,0.2972,1555.6094,0.110675,-453.939712,-453.930076,-453.929131,-453.975871,32.409,-1510.6237510061,-1517.908502987,-1526.204799476,-1409.928636794
gdb_61444,CC(=O)CC(O)C1CO1,3.22067,0.92106,0.82622,1.4271,71.92,-0.2493,-0.0187,0.2306,1448.5037,0.156263,-460.159223,-460.149407,-460.148463,-460.195052,34.99,-1808.5587491161,-1819.285387962,-1829.95429598,-1681.274823556
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_29726,Cc1ccc(n1C)C#N,3.29796,1.32085,0.9544,4.953,85.52,-0.2195,-0.0169,0.2026,1195.5166,0.136736,-380.936758,-380.927866,-380.926922,-380.970785,31.784,-1781.779175032,-1791.3091542151,-1800.792070223,-1666.887297204
gdb_46920,O=C1COC2CC2CO1,3.32473,1.43523,1.11278,3.9,68.49,-0.2564,0.0098,0.2661,1069.9575,0.137295,-458.969444,-458.962017,-458.961073,-459.001499,28.808,-1689.8133385191,-1700.261990878,-1709.744906886,-1573.532155765
gdb_43954,O=C1NC23CC(OC2)C13,3.55045,1.46122,1.4116,3.1701,69.64,-0.2541,-0.0046,0.2495,947.6969,0.125934,-437.795869,-437.789374,-437.78843,-437.82661,26.764,-1568.965145263,-1579.1100832661,-1588.000003269,-1458.492813322
gdb_66417,CC12C(CC1=O)N2C=O,3.28543,1.22667,1.021,1.9536,72.45,-0.2454,-0.0345,0.2109,1153.1713,0.122066,-437.877911,-437.869374,-437.868429,-437.91136,30.831,-1620.4472386411,-1629.310803266,-1638.20009576,-1511.6742010721
gdb_95642,CC1N(C)CCCC1=O,2.04684,1.75514,1.01028,2.9026,83.08,-0.217,-0.0129,0.2041,1224.8213,0.194686,-404.373591,-404.364441,-404.363497,-404.407351,35.082,-2067.138892782,-2080.9497383631,-2093.397634396,-1918.704148868
gdb_113934,CCN1CC1CC(C)O,2.74005,0.91457,0.77893,1.5924,86.93,-0.2259,0.0763,0.3022,1604.5842,0.215458,-405.522447,-405.511688,-405.510743,-405.558523,39.772,-2160.204752572,-2174.7830416601,-2188.416302194,-1999.85235773
gdb_65044,CC1(CC1)C1(CN1)C#C,2.22955,1.51397,1.21773,1.9155,84.68,-0.2432,0.0431,0.2863,1139.6269,0.168973,-365.936818,-365.927469,-365.926525,-365.970787,36.164,-1930.0783770021,-1941.9878703131,-1953.249774336,-1795.4017679131
gdb_22914,ON=C1CCC(O)C1O,3.32155,1.11618,0.93249,2.1691,71.29,-0.2529,-0.0088,0.244,1246.9759,0.147086,-476.189784,-476.180802,-476.179858,-476.223436,34.016,-1679.131880321,-1689.4926814201,-1699.5685934331,-1556.859241635
gdb_72576,OC12COC(CC1=O)C2,2.50281,1.89837,1.46484,1.8018,66.88,-0.2567,-0.0306,0.2261,927.8099,0.13711,-458.989599,-458.982402,-458.981458,-459.020894,29.114,-1702.4607824141,-1713.053761843,-1722.536677851,-1585.70269282
gdb_65869,CC1(CNC(=O)O1)C=O,2.86954,1.27497,1.18923,3.6404,65.12,-0.2676,-0.0463,0.2213,1091.7457,0.123384,-475.086696,-475.078165,-475.07722,-475.120307,30.833,-1614.7858524431,-1623.652554613,-1632.5418471071,-1505.85844766
gdb_43895,N=C1OC2(COC12)C#N,2.92605,1.50702,1.15898,1.6197,65.28,-0.2874,-0.0314,0.256,1010.1018,0.089204,-452.710903,-452.703703,-452.702758,-452.742857,26.583,-1367.386664139,-1374.4229225561,-1381.533227035,-1277.423836354
gdb_76569,OC1C(O)C11OCC=C1,3.08443,1.29242,1.2525,3.0028,71.9,-0.21,0.0052,0.2152,1074.5935,0.135276,-458.92866,-458.92055,-458.919606,-458.961283,31.163,-1664.221011463,-1674.241075175,-1683.723991183,-1548.296253821
gdb_73025,CC12COC1C2C1CC1,2.80054,1.20077,1.03036,1.7173,83.27,-0.2261,0.0784,0.3045,1272.9564,0.182139,-387.032473,-387.023724,-387.02278,-387.066268,33.499,-2002.031068978,-2015.205620433,-2027.060520461,-1860.611875684
gdb_48162,C1C(CO1)OC(=O)C=O,3.80395,0.93677,0.81385,1.1388,62.95,-0.264,-0.0936,0.1704,1353.394,0.110386,-494.897208,-494.888493,-494.887549,-494.932576,29.109,-1508.1513655461,-1516.014053316,-1524.310977314,-1407.064058209
gdb_29352,C#Cc1c(c[nH]c1O)N,2.02154,1.89775,0.98002,1.4971,77.98,-0.1738,0.0313,0.2051,1128.9114,0.112202,-416.808986,-416.799989,-416.799045,-416.842093,34.002,-1565.267862235,-1572.954219976,-1581.251143974,-1462.913614227
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_124759,CC(O)C1=C(O)NN=C1,2.65203,1.46713,0.97565,2.0127,70.1,-0.2111,0.0386,0.2497,1166.8536,0.137356,-455.166942,-455.158564,-455.157619,-455.19997,31.895,-1652.8700011621,-1662.7212649531,-1672.2035534521,-1536.8391944991
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_61320,NC(CC#CC#C)C#N,6.55523,0.58284,0.55039,2.0682,88.83,-0.2508,-0.0243,0.2265,1881.8964,0.110877,-379.620585,-379.610867,-379.609923,-379.655898,34.239,-1583.720391889,-1590.95494315,-1599.251867148,-1483.006452407
gdb_87230,CC1CC1(C)NCC#N,4.05192,0.75471,0.71413,4.4542,84.66,-0.2433,0.0271,0.2704,1643.6723,0.181033,-383.264842,-383.254585,-383.253641,-383.300394,37.339,-1986.96959796,-1999.1972383341,-2011.052138362,-1846.292747813
gdb_43204,O=C1C(C#C)C2CCN12,2.5689,1.60883,1.22192,3.4427,74.82,-0.2431,-0.0118,0.2313,1035.7191,0.124133,-400.6998,-400.691988,-400.691044,-400.732363,29.549,-1645.356835905,-1654.6759720641,-1663.565892067,-1536.283849034
gdb_111219,COC1C2OC1C2CO,3.0854,1.02125,0.88972,3.5364,72.75,-0.2344,0.0645,0.2989,1360.7102,0.157202,-460.057903,-460.048733,-460.047789,-460.092742,33.119,-1744.9795372361,-1756.111546896,-1766.780454914,-1617.074377766
gdb_25560,N=COCC1=NC=CN1,6.19618,0.80843,0.71835,1.2862,73.76,-0.2224,0.0056,0.2279,1497.9567,0.125749,-434.097532,-434.089011,-434.088067,-434.133991,29.161,-1597.386282891,-1606.2592601511,-1615.149180154,-1490.141857246
gdb_16029,CC1C2CCC12C#C,3.31794,1.72029,1.40217,0.8925,80.07,-0.2268,0.0405,0.2673,959.4081,0.153228,-310.61306,-310.605149,-310.604205,-310.644804,30.797,-1779.712160386,-1790.746906151,-1800.823445673,-1659.7600499821
gdb_14685,COC=NCCC=O,9.10266,0.6161,0.60132,3.6682,71.77,-0.2451,-0.0213,0.2239,1798.1295,0.138843,-400.997497,-400.987821,-400.986877,-401.034272,31.207,-1598.993960949,-1608.030718058,-1617.514261575,-1488.064174947
gdb_52284,C1CN(C1=O)CCC=O,4.08405,0.73832,0.65431,2.6688,76.03,-0.2473,-0.0322,0.2151,1655.2542,0.146322,-439.114775,-439.105377,-439.104433,-439.151253,31.973,-1768.7389105031,-1778.839295367,-1788.91520738,-1648.495635923
gdb_46888,O=C1NCC2CN2C=C1,3.54707,1.40454,1.07997,5.0379,77.67,-0.2238,-0.019,0.2048,1085.4085,0.139027,-418.019284,-418.011958,-418.011014,-418.050981,28.891,-1696.8891300031,-1707.4011607711,-1716.884076779,-1580.279132533
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_74799,CC1=CC2OC1CCO2,2.71278,1.66288,1.50195,2.6398,74.71,-0.2445,0.007,0.2516,986.0742,0.161588,-423.037124,-423.02974,-423.028795,-423.06864,29.715,-1868.6163804881,-1880.869748731,-1891.53802924,-1738.882032283
gdb_79910,NC1=NC2C(O)C2C1=O,2.63865,1.61173,1.34452,1.9407,68.44,-0.2382,-0.0607,0.1775,974.8926,0.113222,-453.958503,-453.950665,-453.949721,-453.990599,30.196,-1522.415272625,-1530.828285788,-1539.125209786,-1419.170589346
gdb_39230,C1C2OCC3OC12C=C3,2.63595,2.30314,1.63376,2.0197,71.47,-0.2143,0.0003,0.2146,855.501,0.137893,-421.770948,-421.764575,-421.763631,-421.801222,27.119,-1701.931164818,-1713.0418391721,-1722.52475518,-1584.788412207
gdb_82335,CC1C2CC2CC1C#C,2.19476,1.64461,1.30594,0.7497,86.75,-0.2556,0.0513,0.3069,1100.6599,0.183068,-349.926648,-349.918023,-349.917079,-349.95938,34.394,-2072.300781816,-2085.5537718961,-2097.408671924,-1930.4705701271
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_105150,OCC1(NC1C#N)C#N,2.45033,1.23853,0.96724,2.018,68.45,-0.2954,-0.033,0.2624,1185.267,0.10052,-432.848761,-432.839996,-432.839051,-432.882825,30.74,-1441.6228613661,-1448.565620942,-1456.268921426,-1346.2465134381
gdb_131840,OCCN1N=NNC1=N,3.12168,1.2719,0.93917,2.9108,68.78,-0.2236,-0.0282,0.1955,1192.8766,0.125442,-467.347849,-467.339408,-467.338464,-467.381874,30.534,-1456.911490642,-1465.833413604,-1474.723333607,-1347.523494253
gdb_117229,CCOC(=N)C1CC1C,3.2972,0.83156,0.80971,1.4016,84.95,-0.2535,0.0298,0.2834,1595.7097,0.192984,-404.354237,-404.343993,-404.343048,-404.390399,37.202,-2054.994083596,-2068.118434331,-2080.565702855,-1908.0666163
gdb_109311,CCC1=CCCC11CO1,2.19211,1.606,1.08274,1.7126,85.35,-0.2313,0.0167,0.248,1201.8623,0.182646,-387.094483,-387.085577,-387.084633,-387.128383,33.805,-2040.9429020681,-2054.0189346101,-2065.873834638,-1899.5895972191
gdb_64521,CC1(C=O)C2CC3C2N13,2.96793,1.6301,1.40561,2.3792,74.7,-0.246,-0.0266,0.2194,978.6492,0.146819,-401.887488,-401.879612,-401.878668,-401.920024,30.303,-1762.7901251831,-1773.846206254,-1783.922118267,-1640.329233797
gdb_39697,C1NC11C2C3C2N2C3C12,3.84611,1.68476,1.55008,1.9246,74.04,-0.2235,0.0667,0.2901,892.3542,0.138769,-380.774206,-380.768076,-380.767131,-380.804441,26.132,-1679.776332064,-1691.0394911051,-1700.521779604,-1562.504940108
gdb_24789,N=C1C=C(NC=N1)C#N,3.78136,1.2252,0.92537,4.1366,77.75,-0.2365,-0.0759,0.1606,1149.9639,0.092209,-411.833945,-411.826664,-411.82572,-411.866011,26.853,-1420.397369441,-1427.382799629,-1434.493731617,-1330.40065617
gdb_66506,OC12C3C1C1=NC3C2O1,3.73938,1.92088,1.67766,3.0811,63.12,-0.2069,-0.0703,0.1366,791.6139,0.098595,-436.500513,-436.494081,-436.493137,-436.530668,27.154,-1383.9692169731,-1392.3765825551,-1400.080510548,-1286.5001265301
gdb_36714,N#CCOC1CN=CO1,5.0889,0.8287,0.7888,3.9131,66.83,-0.2767,-0.0003,0.2764,1398.4262,0.113065,-453.957142,-453.949062,-453.948118,-453.991265,28.125,-1521.561232876,-1529.822388861,-1538.119312859,-1419.58851034
gdb_103405,OCC1(O)C2NC2C1=O,2.48794,1.52415,1.3247,3.0484,64.85,-0.2346,-0.03,0.2046,1014.0742,0.123294,-474.973606,-474.96527,-474.964326,-475.006505,31.439,-1543.8208596331,-1552.809926058,-1561.699846061,-1434.446668442
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_124703,CC(CO)N1C=CN=N1,3.78703,0.98512,0.91573,3.2134,73.58,-0.2567,0.0011,0.2578,1308.9904,0.148299,-435.261302,-435.252486,-435.251542,-435.295829,31.775,-1699.810811907,-1710.2757795,-1720.351691513,-1577.9830771021
gdb_90165,OC1CC23CC12OCO3,3.38605,1.50494,1.36141,1.4235,66.81,-0.2162,0.0683,0.2845,975.7885,0.135701,-458.892031,-458.884447,-458.883503,-458.923905,29.664,-1641.2359843021,-1651.5861177481,-1661.069033756,-1524.8412224191
gdb_127015,CCOc1conc1N,3.32108,1.0614,0.81322,4.0601,71.75,-0.2174,0.0125,0.2299,1380.1866,0.13575,-455.127887,-455.119016,-455.118072,-455.161961,32.327,-1628.3626371671,-1637.904539021,-1647.387455029,-1512.9882049181
gdb_129838,c1c(n[nH]c1N)CC=O,4.26117,0.87982,0.77591,4.6628,73.45,-0.2145,-0.0167,0.1979,1420.369,0.124839,-434.09446,-434.085664,-434.08472,-434.129272,31.291,-1595.4585752431,-1604.1589875281,-1613.048907531,-1487.180642275
gdb_88807,CN1CC1C1COC1=N,2.89691,1.27307,1.06267,1.9873,76.63,-0.2245,0.0203,0.2448,1183.5233,0.159628,-419.165592,-419.156989,-419.156045,-419.199232,31.978,-1788.356096861,-1799.8439041241,-1810.512812142,-1659.594387606
gdb_60093,CC(C)CC12CC(C1)C2,3.39399,0.95112,0.8787,0.1469,93.59,-0.2825,0.0823,0.3649,1489.6894,0.229152,-352.319079,-352.309574,-352.30863,-352.353944,37.054,-2317.869526367,-2334.1245195031,-2348.351403551,-2150.6358678311
gdb_102726,CNC(CC1CN1)C#N,2.71296,0.92207,0.75216,3.1198,80.6,-0.2475,0.0234,0.271,1541.5,0.171235,-399.296946,-399.287097,-399.286153,-399.332684,35.034,-1858.510975552,-1870.1054593451,-1881.367363368,-1724.328216046
gdb_14591,C(C#N)N=CNC=O,4.09677,1.0915,0.86643,5.1235,64.86,-0.2736,-0.0377,0.2359,1216.0787,0.095293,-394.817372,-394.809334,-394.808389,-394.850785,27.018,-1325.774032313,-1332.283810679,-1339.394742667,-1239.116294431
gdb_123242,C(CC=O)COCCO,6.01917,0.44206,0.42582,1.9461,78.19,-0.2556,-0.0256,0.2301,2482.0264,0.179494,-461.35786,-461.346917,-461.345973,-461.396202,36.86,-1932.8626344351,-1944.6591761261,-1956.514076154,-1793.7846772201
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_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_108895,OCC1=CC(OC1)C#C,3.16311,1.01712,0.84225,2.8786,77.3,-0.2407,0.0141,0.2548,1361.2902,0.133815,-421.778701,-421.769486,-421.768542,-421.813436,32.971,-1706.7962420951,-1716.1235358711,-1725.606451879,-1592.4528071331
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_102444,CCN(CC)C(=O)C#N,1.96468,1.37536,0.91754,5.2424,78.82,-0.2647,-0.0468,0.2179,1321.9602,0.157884,-419.249085,-419.238801,-419.237857,-419.285164,35.751,-1840.748705798,-1851.1816704321,-1861.85057845,-1713.517490994
gdb_3199,C1CC2CCC1O2,3.92969,3.29082,2.83611,1.4252,61.78,-0.2501,0.0772,0.3273,603.2163,0.15266,-309.738888,-309.73343,-309.732485,-309.767907,22.298,-1625.842561023,-1637.526778603,-1647.01032212,-1513.051583327
gdb_91338,CC1=CC2C(O)CN2C1,3.05645,1.31243,1.09416,1.0624,81.2,-0.2112,0.0278,0.239,1181.1137,0.171617,-403.132835,-403.124383,-403.123439,-403.1658,32.57,-1916.4049558921,-1928.8766972671,-1940.13860129,-1780.842304095
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_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_90231,OC1CC23CCC12CO3,2.60425,1.6931,1.51111,1.6161,73.89,-0.2262,0.0536,0.2797,973.2188,0.159081,-422.942746,-422.934932,-422.933987,-422.974771,31.252,-1809.3933360861,-1821.376875459,-1832.045155968,-1679.978389962
gdb_38202,C1C2CC11N=COC1C2,3.31742,1.8522,1.50794,1.7632,74.59,-0.2463,0.0108,0.2571,901.0068,0.151926,-401.935322,-401.929189,-401.928245,-401.965481,26.3,-1792.806390689,-1804.9562199471,-1815.03213196,-1668.85391041
gdb_51909,O=CNC=NCC1CO1,3.46295,0.79942,0.6686,3.038,75.85,-0.2511,-0.0203,0.2308,1618.6121,0.135143,-455.141514,-455.132418,-455.131474,-455.176725,31.598,-1636.91370231,-1646.314414639,-1655.797330647,-1522.252747794
gdb_65014,CC1(CO1)C(C=O)C#C,1.88638,1.49436,1.06221,3.7181,74.8,-0.2534,-0.0372,0.2162,1188.6472,0.131381,-421.774879,-421.765151,-421.764207,-421.810393,34.57,-1704.3979026971,-1713.403284356,-1722.886200364,-1590.543297246
gdb_19898,O=CC1C2C3CN3C12,3.95063,1.96347,1.6648,1.8369,65.01,-0.23,-0.0328,0.1972,792.9125,0.11818,-362.564188,-362.557379,-362.556434,-362.59595,25.39,-1464.1071363451,-1473.1664837781,-1481.463407776,-1363.6586331701
gdb_79176,OC1C2C3CN(C23)C1=O,2.73436,1.96488,1.50232,2.8939,66.99,-0.2408,-0.0218,0.2191,889.4938,0.125898,-437.851613,-437.844713,-437.843769,-437.883053,27.333,-1603.945006959,-1613.8358038171,-1622.72572382,-1493.9113038091
gdb_91439,CN1CC2OC(C=O)C12,2.4408,1.54941,1.09381,3.3856,72.61,-0.2233,-0.0277,0.1956,1124.9603,0.145997,-439.032728,-439.024241,-439.023297,-439.066447,30.909,-1717.2536795801,-1727.925725143,-1738.001637156,-1595.279107669
gdb_112434,CCC1OC(=O)CC1C,1.92136,1.53575,0.95242,4.4142,78.45,-0.2601,0.0183,0.2784,1297.4153,0.1826,-424.290556,-424.281317,-424.280373,-424.324636,34.621,-2027.304621462,-2040.171065998,-2052.025966026,-1885.808244561
gdb_73560,OC12CCCC1=CCC2,2.72311,1.61036,1.29447,1.3133,83.98,-0.232,0.0201,0.2521,1074.4454,0.184624,-387.117349,-387.109249,-387.108305,-387.149646,32.611,-2055.291522862,-2068.873327658,-2080.728227686,-1912.932321086
gdb_89331,CC1CC2(C)OC12C#N,1.95449,1.78421,1.10987,4.3004,78.09,-0.2685,0.0,0.2685,1144.6679,0.145858,-401.940112,-401.931164,-401.93022,-401.973494,33.345,-1795.8121587991,-1806.1955502221,-1816.271462235,-1673.8821400271
gdb_12190,CN1CC(C#N)C1=O,3.9545,1.49767,1.21547,5.7594,64.97,-0.2684,0.0044,0.2728,973.7609,0.107381,-378.75469,-378.746831,-378.745887,-378.787407,26.884,-1435.044684519,-1442.555967249,-1450.260522751,-1341.572826406
gdb_17651,[NH3+]C(C1CO1)C([O-])=O,3.81975,1.48629,1.22378,5.3525,56.89,-0.2549,0.0134,0.2684,969.3476,0.119203,-436.941748,-436.934106,-436.933162,-436.974185,27.842,-1427.6777288591,-1436.213106277,-1444.5106577841,-1327.140746915
gdb_18395,C1OCC2NC2C=C1,3.0654,2.42604,1.56031,2.3826,70.54,-0.2388,0.0095,0.2482,834.098,0.144779,-363.826804,-363.820098,-363.819154,-363.85775,26.188,-1628.558419975,-1639.459506323,-1648.94304984,-1514.226907684
gdb_70318,CC12CN3CC3CC1N2,2.9378,1.52753,1.26426,0.908,81.59,-0.2208,0.078,0.2987,1083.8425,0.184844,-383.226337,-383.218333,-383.217389,-383.258298,32.384,-1962.807363915,-1976.448782066,-1988.303682094,-1819.8771289491
gdb_71857,CC12CC3CC(=O)C1C23,2.89529,1.58073,1.26211,3.4605,79.64,-0.228,-0.0064,0.2216,1050.7326,0.160437,-385.902756,-385.895254,-385.89431,-385.934436,30.306,-1920.9751039391,-1933.1550536291,-1943.823961647,-1791.5996908821
gdb_78695,CC1C2C3C1N2C31CC1,5.31966,1.11545,1.10057,1.6727,84.76,-0.232,0.0809,0.3129,1196.6256,0.170888,-365.897142,-365.889464,-365.88852,-365.928892,31.157,-1905.181329918,-1918.139390768,-1929.401294791,-1769.1122783581
gdb_48337,N=C1CC(O1)(C=O)C#C,2.30699,1.47133,1.05924,2.8683,71.52,-0.268,-0.06,0.208,1116.1128,0.097716,-436.6482,-436.639681,-436.638737,-436.681924,30.751,-1476.644138656,-1483.741892955,-1491.445820948,-1381.414627834
gdb_113128,CNC1CC1(C#C)C#N,2.38008,1.22077,0.92713,4.7701,81.45,-0.2351,0.0052,0.2403,1291.5831,0.134059,-380.819017,-380.809489,-380.808544,-380.853491,34.632,-1707.895637863,-1717.026521322,-1726.508809821,-1593.2842565581
gdb_45091,O=C1CC2NC2C2CN12,2.47194,2.08198,1.42861,4.9902,71.97,-0.2389,0.0135,0.2524,926.3734,0.138888,-417.993679,-417.986799,-417.985855,-418.0248,27.702,-1680.821762058,-1691.61366184,-1701.096577848,-1563.8503194041
gdb_29971,Cn1cc(nc1)CC=O,4.64195,0.84361,0.7793,5.2769,76.97,-0.2209,-0.0119,0.209,1464.7251,0.135904,-418.055987,-418.047079,-418.046135,-418.091405,30.775,-1719.92059283,-1729.43990436,-1738.922820368,-1605.645556349
gdb_103669,CCC1(C)CC(O1)C#C,3.66301,0.94838,0.92034,1.6697,85.18,-0.2501,0.0263,0.2764,1395.8604,0.179704,-387.050718,-387.040737,-387.039793,-387.085858,37.354,-2013.4799706831,-2025.8814310501,-2037.736331078,-1872.904776994
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_41108,C1OC23C=CC(C=C2)C13,3.06386,1.97635,1.78049,1.7574,74.88,-0.2267,-0.0148,0.212,841.2277,0.138207,-384.604576,-384.598549,-384.597605,-384.634379,26.732,-1734.2070902331,-1745.53551021,-1755.018426218,-1617.024804555
gdb_9787,CC1(CC1)C(O)C#C,2.99328,1.5732,1.41034,1.3754,73.22,-0.2628,0.0318,0.2946,986.7435,0.151041,-347.753323,-347.744257,-347.743313,-347.786565,33.801,-1731.0526024901,-1741.3619478511,-1751.438487373,-1611.7844768961
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_50638,N=C1OCCC(O1)C=O,2.62299,1.42466,1.09589,3.6024,66.48,-0.255,-0.0467,0.2083,1102.0899,0.124289,-475.039274,-475.031144,-475.0302,-475.073619,29.121,-1585.028120645,-1594.146453924,-1603.036373927,-1476.561307468
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_17993,N#CC1OC2CCC12,3.91084,1.83033,1.56705,4.2865,64.36,-0.2709,-0.0025,0.2684,832.1679,0.119926,-362.636231,-362.629491,-362.628547,-362.667609,25.108,-1509.314767232,-1518.417412786,-1526.714964293,-1408.625300601
gdb_117224,CCNC(=O)C1CC1O,4.07262,0.83124,0.77988,4.4637,78.84,-0.2326,0.0204,0.253,1545.9853,0.170331,-440.310703,-440.301023,-440.300079,-440.347064,35.425,-1891.342873941,-1903.043406755,-1914.305310778,-1757.655219036
gdb_110772,CCC1C2CC(=O)CN12,2.5998,1.27636,1.13739,2.1675,78.13,-0.2246,-0.0227,0.2019,1191.6648,0.171071,-403.152936,-403.144372,-403.143428,-403.186591,32.582,-1929.0185143011,-1941.4199746681,-1952.681878691,-1793.8888437141
gdb_18723,CC1OCCC2NC12,3.09041,2.22689,1.49781,2.4812,71.22,-0.2402,0.0709,0.311,891.0342,0.167716,-365.047162,-365.03991,-365.038966,-365.078355,28.622,-1766.4924282831,-1778.828000205,-1789.497535732,-1638.944948943
gdb_114616,CCC12NC1CC2CO,2.22839,1.27786,0.94808,2.5903,82.06,-0.2215,0.0709,0.2923,1331.8399,0.193953,-404.303677,-404.294022,-404.293078,-404.338319,36.218,-2023.267228556,-2036.761182092,-2049.209078125,-1875.38594758
gdb_126459,CCc1noc(=O)n1C,3.29237,1.24947,0.9213,5.7281,70.24,-0.2465,0.0047,0.2512,1243.8206,0.13551,-455.181196,-455.172238,-455.171294,-455.215349,31.543,-1661.814514448,-1671.301823019,-1680.784739027,-1546.48965541
gdb_43916,N=C1OC2(COC2)C=C1,4.32493,1.1843,1.07528,3.6208,74.25,-0.2521,-0.0447,0.2073,1117.5846,0.125297,-437.879552,-437.8722,-437.871256,-437.911823,27.883,-1621.47698091,-1631.0841437001,-1639.974063703,-1511.964737739
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_126492,CCC1=NON=CC1=N,2.6524,1.49556,0.96758,2.0424,76.61,-0.2627,-0.0746,0.1881,1175.2885,0.123566,-434.004998,-433.996823,-433.995879,-434.038268,30.142,-1539.320365085,-1548.410460459,-1557.300380462,-1430.074813239
gdb_2116,C1=CNC(=O)C1=O,3.8886,3.70076,1.89618,5.7018,50.3,-0.2435,-0.0954,0.148,597.8913,0.067637,-359.362011,-359.356349,-359.355405,-359.391483,20.461,-1105.096687265,-1110.431768783,-1115.764967774,-1038.824206757
gdb_133491,C(=O)(C(=N)N)C(F)(F)F,2.72287,1.32665,1.06068,4.0943,50.44,-0.2665,-0.0869,0.1796,1066.3954,0.072822,-600.319314,-600.310691,-600.309747,-600.353339,30.391,-1185.7962271921,-1191.04973254,-1197.567668523,-1103.568075341
gdb_57175,CC(=N)N(C)C(=O)C=O,2.80424,1.25551,0.90779,1.3199,73.93,-0.2587,-0.0818,0.1769,1251.1382,0.133791,-455.175892,-455.166044,-455.1651,-455.212329,33.85,-1658.486206712,-1667.415032273,-1676.897948281,-1544.59457823
gdb_116421,OCC1CCCOC1=N,2.82806,1.30304,0.9437,4.425,76.66,-0.2446,0.0089,0.2535,1248.0744,0.1733,-440.308276,-440.299861,-440.298917,-440.34159,32.277,-1889.8199095981,-1902.3142412971,-1913.57614532,-1754.2202347701
gdb_105066,CC1CC1C1(CO)CC1,2.49143,1.13476,1.06515,1.4225,85.5,-0.24,0.0737,0.3137,1310.1354,0.204716,-388.255641,-388.245625,-388.24468,-388.290723,37.961,-2141.7283775761,-2155.8849806161,-2168.925245145,-1987.7458265931
gdb_60138,CC(O)CC1C2CC1O2,4.02261,0.91295,0.86384,3.0948,79.15,-0.2266,0.0649,0.2915,1425.0467,0.181251,-424.152017,-424.142956,-424.142012,-424.186537,34.477,-1940.3701521111,-1953.3482932491,-1965.203193277,-1799.14987917
gdb_126670,CCCOc1ncno1,6.51532,0.7521,0.68287,2.8075,71.26,-0.2611,-0.0037,0.2574,1623.9281,0.136016,-455.147194,-455.138564,-455.137619,-455.181815,30.06,-1640.4779534301,-1650.171084953,-1659.653373452,-1525.446768604
gdb_132758,Cc1c(c(ncn1)F)F,2.43627,1.80596,1.04382,1.8199,63.04,-0.2717,-0.044,0.2278,1030.1666,0.088365,-502.054087,-502.046547,-502.045602,-502.087242,26.824,-1389.275433077,-1396.098338434,-1403.208642913,-1300.2406911031
gdb_60847,CC1CC1(C)C(O)C=O,3.02042,1.07049,0.95046,2.2463,79.73,-0.2555,-0.0363,0.2192,1331.6445,0.179535,-424.227602,-424.217441,-424.216497,-424.262757,37.443,-1987.8004198761,-2000.0883011141,-2011.943201142,-1846.9786151501
gdb_112593,COC1CC(C)(C1)C#N,3.18383,0.96376,0.867,3.5214,80.43,-0.2616,0.0364,0.298,1415.461,0.16942,-403.149866,-403.140161,-403.139217,-403.1847,35.325,-1927.092061671,-1938.777534269,-1950.039438292,-1792.7022241951
gdb_52817,CC#CC1(O)CC2OC12,2.97449,1.08287,0.92154,1.3762,77.52,-0.2385,0.0368,0.2753,1320.9793,0.133031,-421.753429,-421.744165,-421.743221,-421.789073,33.252,-1690.9378346471,-1700.234380482,-1709.7172964901,-1577.164805366
gdb_76730,CC12CC1(C)C(O)C2O,1.95602,1.80527,1.24424,1.4864,79.13,-0.2404,0.0592,0.2996,1117.8382,0.180823,-424.204834,-424.19521,-424.194265,-424.238502,36.991,-1973.5132949641,-1986.1381485351,-1997.992421054,-1831.7583843551
gdb_53855,C#CCCC(=O)C(=N)N,4.34186,0.73953,0.63735,0.5032,76.55,-0.2449,-0.0641,0.1809,1670.7729,0.133601,-418.000287,-417.990297,-417.989352,-418.036162,35.782,-1684.96834153,-1693.808688322,-1703.290976821,-1570.980076662
gdb_132378,c1c(cc(nc1N)F)O,1.94793,1.79662,0.93516,2.3683,68.93,-0.2161,0.0046,0.2207,1136.765,0.10198,-478.048028,-478.040591,-478.039647,-478.079682,29.366,-1482.0331859481,-1489.809277476,-1497.513205469,-1385.283848328
gdb_74406,CC1=CC2(C)OC1C2=O,2.63982,1.52647,1.26075,2.4941,75.22,-0.2481,-0.0022,0.246,1071.1467,0.133781,-421.815323,-421.806797,-421.805853,-421.848336,31.763,-1729.776876693,-1739.5365241701,-1749.0194401781,-1614.3528712331
gdb_133460,c1c(ocn1)C(F)(F)F,3.60492,1.22808,1.0903,0.9282,49.1,-0.2757,-0.0302,0.2455,1021.2975,0.063631,-583.074996,-583.068052,-583.067108,-583.107592,24.508,-1181.4312745881,-1186.850442312,-1192.77538229,-1105.300000181
gdb_126806,CCn1ncc(n1)OC,3.38542,1.08252,0.87831,1.6378,76.03,-0.2227,0.0058,0.2285,1349.6489,0.148349,-435.269088,-435.260088,-435.259144,-435.304236,31.605,-1704.696596981,-1715.046102918,-1725.122014931,-1583.258545265
gdb_39618,C1C=CCC1=C2COC2,4.63573,0.96856,0.81751,2.0446,84.77,-0.2225,0.0132,0.2357,1382.7866,0.159571,-385.875568,-385.867424,-385.86648,-385.909103,30.408,-1903.914389247,-1915.6914781591,-1926.360386177,-1775.703005385
gdb_99460,CNC(C#C)C(=O)C#C,2.42735,1.17686,0.92737,2.5509,78.86,-0.2333,-0.0676,0.1657,1293.8639,0.120188,-400.669826,-400.65973,-400.658786,-400.705385,35.469,-1626.547881139,-1634.4337867421,-1643.323706745,-1519.354911232
gdb_80922,CC1C2CC1(C)C21CN1,2.65561,1.41393,1.25344,1.4023,87.33,-0.2341,0.0851,0.3192,1152.11,0.194159,-367.139119,-367.130268,-367.129324,-367.171926,35.062,-2056.6814552971,-2070.6805535781,-2083.128449611,-1907.9047189781
gdb_103057,NCC1(C#N)C2CCN12,2.49873,1.48654,1.11637,4.5436,76.36,-0.252,0.0191,0.2711,1123.8,0.148925,-398.080103,-398.071582,-398.070637,-398.113288,32.1,-1722.782661379,-1733.433371636,-1743.50865614,-1600.368833168
gdb_78323,CC1C2N1C1CCC21O,2.90136,1.42057,1.2074,2.2256,78.54,-0.2135,0.0667,0.2803,1120.0434,0.170345,-403.078839,-403.070571,-403.069627,-403.110982,33.289,-1882.5219799281,-1895.109182959,-1906.371086982,-1746.443515733
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_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_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_59005,CC(C)C1=CCC(=O)C1,3.24267,0.95218,0.88555,2.9072,85.42,-0.2382,-0.014,0.2242,1427.2916,0.18104,-387.136708,-387.127137,-387.126193,-387.171812,35.469,-2067.4394695931,-2080.0982086501,-2091.953108678,-1926.8416855801
gdb_44621,O=C1CC2C3CCN2C13,3.93086,1.43326,1.36112,3.5908,75.39,-0.2339,-0.0126,0.2214,989.7083,0.151017,-401.944027,-401.937546,-401.936602,-401.974722,26.999,-1798.2688565341,-1810.20031266,-1820.276224673,-1674.652721079
gdb_49259,C1CC(=O)NC(=C1)C=O,2.72255,1.35172,0.92445,4.5009,75.86,-0.2381,-0.0705,0.1676,1200.0845,0.125464,-437.957084,-437.949246,-437.948302,-437.989768,29.291,-1670.1290086981,-1679.4312021141,-1688.321122117,-1560.8759267441
gdb_120061,OCCC1C2C3CC1N23,4.37339,0.91393,0.87727,1.6626,77.62,-0.2411,0.0726,0.3137,1374.0799,0.172261,-403.079758,-403.071543,-403.070599,-403.113248,31.294,-1883.0986606991,-1895.7191217071,-1906.98102573,-1747.8654511271
gdb_61765,CC(OC=O)C(C)(C)O,2.57213,1.02336,0.89699,3.4071,76.13,-0.2717,0.0069,0.2786,1390.9555,0.177989,-461.395948,-461.384954,-461.38401,-461.432192,39.641,-1956.7631972271,-1968.527735959,-1980.382635987,-1816.36872613
gdb_30395,CN=C1C=COC(O)=C1,3.9387,1.11676,0.87484,4.0362,79.78,-0.2049,-0.0231,0.1818,1274.1044,0.124125,-437.910484,-437.902107,-437.901162,-437.943852,30.802,-1640.887089298,-1649.851055363,-1658.740347857,-1532.0632235
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_24998,C1COc2c1oc(=O)o2,4.78302,1.32636,1.05477,5.2345,59.6,-0.2143,0.0232,0.2375,1040.7552,0.09065,-493.722964,-493.716217,-493.715273,-493.754586,24.829,-1399.1543072641,-1406.4748272581,-1413.585759246,-1309.0873129851
gdb_43274,C1CC12C=CC(=O)C2=O,3.12472,1.53002,1.11658,5.325,74.63,-0.2313,-0.0908,0.1405,1046.4983,0.112725,-420.6564,-420.648911,-420.647966,-420.688526,28.381,-1630.3938838001,-1639.027152622,-1647.323449111,-1527.7842396291
gdb_96099,CC1COCC2(CO2)C1,2.73115,1.31508,1.00564,1.7111,78.33,-0.2457,0.0766,0.3224,1239.5215,0.18326,-424.218072,-424.209609,-424.208665,-424.25089,33.115,-1981.8202591061,-1995.173650626,-2007.028550654,-1839.5319658471
gdb_6854,CC1(C=CCCO1)C,3.25081,1.81282,1.59515,1.0541,76.86,-0.2419,0.0244,0.2663,931.7382,0.177117,-349.022119,-349.014048,-349.013104,-349.053862,31.779,-1899.38189174,-1912.092714044,-1923.355245576,-1765.802168383
gdb_32787,CCCc1c(ocn1)C,3.09734,0.98191,0.78827,1.6943,82.3,-0.2258,0.0113,0.2371,1498.8036,0.170798,-403.201909,-403.192467,-403.191522,-403.237106,33.762,-1959.7495125581,-1971.6000200231,-1982.861296537,-1825.5874608491
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_76336,CC1C(O)C(C)(C)C1O,2.06697,1.45039,1.28512,2.4426,81.51,-0.2408,0.0583,0.2991,1186.3749,0.202797,-425.418485,-425.407753,-425.406809,-425.453401,40.604,-2107.238600409,-2120.9452794961,-2133.986171534,-1952.89585926
gdb_71323,CC12CC3N1C(C2)C3=O,3.7788,1.4676,1.28949,2.9387,75.37,-0.244,-0.0286,0.2153,1012.5092,0.148196,-401.918159,-401.910753,-401.909809,-401.949718,29.506,-1782.036453722,-1793.3874640231,-1803.463376036,-1658.9624860431
gdb_85527,CC1NC(=O)CN2CC12,2.40636,1.67449,1.13454,3.8182,75.87,-0.2225,0.0267,0.2492,1103.2383,0.161177,-419.224362,-419.216233,-419.215289,-419.256986,31.567,-1825.234800791,-1837.02004732,-1847.688955338,-1695.835542392
gdb_21574,c1c(n[nH]c1N)CO,5.24679,1.30428,1.07902,2.0221,64.51,-0.2042,0.0361,0.2403,1053.7847,0.120439,-395.988293,-395.980264,-395.97932,-396.02103,28.893,-1432.685878188,-1440.978409623,-1449.27596113,-1332.23298245
gdb_103948,CC1(CC2(C1)CC2)OC,3.53671,1.02023,0.95666,1.0401,86.75,-0.2406,0.0861,0.3267,1372.1678,0.203827,-388.261622,-388.251903,-388.250958,-388.295916,37.407,-2145.481508905,-2159.8244821181,-2172.864746647,-1991.00448083
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_73102,CC12CCC1CC(=O)O2,2.62041,1.54305,1.28671,4.3423,74.74,-0.2616,0.0172,0.2789,1063.8019,0.159711,-423.078604,-423.070578,-423.069633,-423.111265,31.202,-1894.6454538081,-1906.4959612731,-1917.1642417821,-1765.6296034081
gdb_88584,OC1CC1C1=NCCO1,3.63463,1.16973,1.00196,2.6825,74.58,-0.2359,0.0144,0.2503,1210.0656,0.148972,-439.090042,-439.081992,-439.081048,-439.123431,30.071,-1753.218730406,-1764.164997402,-1774.240909415,-1631.0370805251
gdb_113028,CCC1OC(C=C1)C#C,3.51713,1.01824,0.85567,1.5822,84.0,-0.2449,0.0073,0.2522,1389.3656,0.157492,-385.85985,-385.850668,-385.849724,-385.89431,34.066,-1894.051202785,-1905.176937355,-1915.845845373,-1766.420264748
gdb_132187,Cc1cc(=O)cc([nH]1)F,1.86666,1.80555,0.92308,6.2155,72.04,-0.2197,-0.0149,0.2048,1176.3716,0.112475,-461.977471,-461.96953,-461.968586,-462.010001,29.825,-1586.3622047791,-1594.7112120241,-1603.0081360221,-1483.785191076
gdb_106982,CC1C2NC2(CO)C1=O,2.97587,1.2532,0.98319,3.6298,72.85,-0.2332,-0.0175,0.2157,1218.6285,0.146523,-439.051743,-439.042695,-439.041751,-439.08562,33.18,-1729.185763215,-1739.505776229,-1749.581688242,-1607.310337726
gdb_115554,COC1COC1(C)C#N,2.62509,1.14801,1.0924,4.6913,73.19,-0.2764,0.0066,0.283,1225.7481,0.145175,-439.06658,-439.056927,-439.055982,-439.10172,33.86,-1738.4961142481,-1748.436484317,-1758.511768821,-1617.413232626
gdb_16571,C1CC2COCC1O2,3.00823,2.54166,2.12906,0.7044,65.89,-0.2319,0.0826,0.3145,749.9238,0.157844,-384.952365,-384.946194,-384.94525,-384.982406,25.184,-1719.277396105,-1731.402752512,-1741.479292034,-1597.7445905301
gdb_20594,Cc1c(nno1)CO,3.35026,1.87899,1.27185,2.81,60.0,-0.2616,-0.0373,0.2243,908.7465,0.106316,-415.839817,-415.832121,-415.831177,-415.872304,27.078,-1351.786790399,-1359.399729587,-1367.1042850891,-1257.914581544
gdb_87983,CC1(C)OCC11CC1O,2.27451,1.47485,1.27909,2.8172,78.54,-0.2363,0.0697,0.306,1128.0545,0.179737,-424.194149,-424.184478,-424.183534,-424.228219,36.842,-1966.8083612991,-1979.403721947,-1991.258621975,-1825.3057093081
gdb_66617,OC12C3C1C1OC2OC31,3.01715,2.00298,1.91829,2.1488,61.21,-0.2549,0.0625,0.3174,787.4214,0.114669,-457.717695,-457.71191,-457.710966,-457.747517,24.873,-1532.1811951921,-1541.883111841,-1550.180035839,-1427.8697466131
gdb_86290,OC1CC(O)C1(O)C#N,1.91729,1.66538,1.18368,5.7104,65.23,-0.2744,0.0087,0.2831,1079.134,0.122689,-475.012534,-475.003581,-475.002637,-475.046105,33.255,-1568.2485299851,-1576.850423357,-1585.7403433601,-1459.2960248421
gdb_11330,CN=C1NC(=O)CO1,6.39032,1.34107,1.12404,1.4454,63.25,-0.2505,-0.0071,0.2434,1006.9367,0.1079,-415.912967,-415.905455,-415.904511,-415.945491,26.236,-1397.689073749,-1405.417474593,-1413.122030095,-1303.840082727
gdb_104950,CCC1(CO1)C#CC=O,2.76606,0.84717,0.7051,2.8582,82.08,-0.2709,-0.0693,0.2016,1589.7153,0.132566,-421.78337,-421.773556,-421.772611,-421.819523,33.612,-1709.7260816161,-1718.677497501,-1728.159786,-1596.272454416
gdb_97650,CCC(OC)C#CCO,2.73237,0.69862,0.58548,1.0057,85.33,-0.2577,0.0292,0.2869,1937.4691,0.179157,-424.1824,-424.170935,-424.169991,-424.220868,39.055,-1959.435758058,-1970.90536756,-1982.760267588,-1820.692890649
gdb_40415,C1CC1C12NC1CC=C2,3.4978,1.26869,1.12097,1.5775,84.31,-0.2212,0.0167,0.2379,1164.6786,0.172716,-365.979754,-365.972016,-365.971072,-366.012027,31.212,-1957.021103426,-1969.941513736,-1981.203417759,-1821.280239073
gdb_62304,NC1(C#N)C2C3CN2C13,3.52359,1.49269,1.20558,4.3863,73.78,-0.2505,0.0219,0.2724,1013.33,0.125503,-396.827767,-396.82042,-396.819476,-396.859362,28.721,-1564.782170269,-1574.3924706041,-1583.282390607,-1454.74156452
gdb_68481,CC12CC(C1)OCCC2,2.63347,1.59802,1.23781,1.3307,84.69,-0.2363,0.0791,0.3155,1117.801,0.20809,-388.290105,-388.282042,-388.281097,-388.321848,33.782,-2163.354847752,-2178.7369758691,-2191.777240398,-2007.277044218
gdb_16328,OCC12NC1CC2=O,3.18813,1.94375,1.38736,3.2101,61.89,-0.2426,-0.022,0.2206,883.686,0.118203,-399.759658,-399.752046,-399.751101,-399.792469,27.637,-1450.090467812,-1458.6452980091,-1466.942222007,-1350.044197906
gdb_57885,CC(O)C(=O)C1(O)CC1,2.77499,1.21992,0.99832,2.9054,72.96,-0.256,-0.0293,0.2267,1239.4812,0.156203,-460.166815,-460.157086,-460.156141,-460.201483,36.359,-1813.3227974441,-1824.104029573,-1834.7723100821,-1685.310333935
gdb_57831,CC(C)C(=O)C(=O)C#N,3.12444,1.05064,0.88101,4.1223,71.19,-0.2776,-0.1313,0.1463,1321.8961,0.120728,-437.917798,-437.907795,-437.906851,-437.95378,34.005,-1645.4766901241,-1653.4203265551,-1662.3102465581,-1538.293132852
gdb_53395,CC#CC1OCC11CO1,2.95724,1.00693,0.82587,2.2998,77.93,-0.2468,0.0186,0.2654,1418.3313,0.133364,-421.751384,-421.742127,-421.741183,-421.787892,32.073,-1689.654578742,-1698.95551714,-1708.438433148,-1576.423717237
gdb_38570,C1C2OC3C4OC1C2C34,2.76266,2.4302,1.85159,1.9171,69.21,-0.2216,0.0757,0.2974,799.1168,0.139352,-421.799686,-421.793966,-421.793022,-421.829516,24.794,-1719.9645184601,-1731.4849561911,-1740.967872199,-1602.5431518531
gdb_103209,OCC1(O)C2C3OC1C23,3.23219,1.51192,1.29229,1.4957,66.4,-0.2241,0.0582,0.2823,994.4867,0.135182,-458.877012,-458.869255,-458.86831,-458.90904,30.624,-1631.8114266311,-1642.0530010201,-1651.535289519,-1515.513301134
gdb_112916,COC1CC(O)CC1O,2.5808,1.24639,1.08821,3.1247,74.73,-0.2408,0.0607,0.3015,1229.1357,0.182444,-461.356721,-461.347433,-461.346489,-461.391023,35.277,-1932.1479016841,-1944.9829707701,-1956.8378707981,-1790.5348081091
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_7608,CC1CC1(O)C(N)=O,3.45946,1.59622,1.31946,2.8396,65.46,-0.2381,0.0296,0.2677,975.3996,0.141019,-401.026976,-401.018318,-401.017374,-401.059723,32.452,-1617.4922987601,-1627.167860031,-1636.651403548,-1504.0349065061
gdb_128679,Cc1c([nH]nc1OC)C,3.13602,1.24226,0.90485,1.9584,80.02,-0.2054,0.0366,0.2419,1306.0606,0.158471,-419.237328,-419.227198,-419.226254,-419.273403,34.931,-1833.371082485,-1843.900683505,-1854.569591523,-1706.137357645
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_8118,CC12CC(=O)CC1N2,4.1024,1.70132,1.41561,1.789,67.91,-0.2473,-0.0247,0.2226,906.6333,0.142511,-363.878552,-363.871268,-363.870324,-363.909955,28.193,-1661.0307557071,-1671.569141853,-1681.05268537,-1546.9860150291
gdb_114830,CCC1CC2OCC1O2,3.24805,1.22415,1.16043,1.9108,76.47,-0.2487,0.082,0.3307,1179.4927,0.184995,-424.239796,-424.231857,-424.230913,-424.272433,31.209,-1995.4522646221,-2009.1344708581,-2020.989370886,-1853.050392234
gdb_99584,CN(C=O)C(CO)C#C,1.9753,1.26101,1.09071,3.4582,75.37,-0.2449,0.0191,0.264,1235.2275,0.14458,-439.05807,-439.047673,-439.046729,-439.094077,36.243,-1733.156012658,-1742.629516031,-1752.705428044,-1612.617181339
gdb_128933,N#CCNC1=CN=NO1,5.53162,0.69126,0.67336,4.3077,72.76,-0.2519,-0.0737,0.1783,1565.9518,0.087492,-448.934834,-448.925712,-448.924767,-448.970318,30.644,-1347.030272179,-1352.859830789,-1359.970135268,-1258.922360998
gdb_74755,CC1=CC2OC1C2(C)C,2.7642,1.46964,1.28281,1.8881,83.37,-0.2223,0.0087,0.231,1118.0242,0.181068,-387.055518,-387.046665,-387.045721,-387.088257,35.001,-2016.4920138831,-2029.6013044021,-2041.45620443,-1874.410171085
gdb_105361,OCC1(CN2CC12)C=O,2.88292,1.34226,1.12557,2.0389,71.74,-0.2472,-0.0406,0.2067,1115.0405,0.147265,-439.035183,-439.026837,-439.025893,-439.068198,31.512,-1718.7942141751,-1729.554738507,-1739.63065052,-1596.377875928
gdb_99929,CC(C)(CO)C#CC#C,3.67785,0.70825,0.68447,1.4537,94.53,-0.2406,-0.0104,0.2302,1701.2616,0.155071,-385.838822,-385.827954,-385.82701,-385.874564,39.346,-1880.855943533,-1890.923697929,-1901.592605947,-1754.0294720341
gdb_101003,CCC(O)C1(O)CCC1,2.6113,1.07823,1.0157,2.0212,81.44,-0.2528,0.063,0.3158,1358.2565,0.204357,-425.42152,-425.411398,-425.410454,-425.456263,38.697,-2109.143090224,-2123.232549801,-2136.273441839,-1954.691790018
gdb_100073,CC(=O)CC(C)(O)CO,2.65215,1.00902,0.9441,4.1274,75.21,-0.2508,-0.0338,0.217,1384.4026,0.178937,-461.390535,-461.379988,-461.379043,-461.426213,38.838,-1953.3664910101,-1965.4115262651,-1977.265798784,-1812.616849819
gdb_24461,c1nc2c(o1)COCO2,3.68857,1.66395,1.18423,2.4431,62.55,-0.2232,-0.0049,0.2183,954.1173,0.104259,-473.839155,-473.832851,-473.831907,-473.870011,24.232,-1459.7942669881,-1468.2813262131,-1475.9852542061,-1362.5090366821
gdb_91483,CC1CC2CC1(C2)C=O,2.39407,1.59036,1.18779,2.8359,82.63,-0.2434,-0.0216,0.2218,1120.7343,0.183577,-387.096711,-387.088411,-387.087467,-387.129595,32.548,-2042.3409921201,-2055.7972951161,-2067.652195144,-1900.3501381271
gdb_117206,CCOC(=O)C1(CC1)N,3.4585,0.97687,0.82321,2.0958,77.47,-0.2248,0.0184,0.2432,1459.655,0.169314,-440.303427,-440.293344,-440.292399,-440.339236,36.357,-1886.7771184571,-1898.224765144,-1909.486041658,-1752.7430785841
gdb_126975,CCNCc1nc[nH]n1,3.76602,0.88432,0.81623,3.3784,77.53,-0.2133,0.0068,0.2201,1472.5097,0.161771,-415.405156,-415.396214,-415.39527,-415.44059,31.852,-1777.809553098,-1789.084007301,-1799.752915319,-1649.813404823
gdb_52540,CC#CC(=O)CC(=O)C,2.88466,0.84761,0.70905,2.2044,81.94,-0.2482,-0.0644,0.1838,1618.3185,0.131374,-421.84068,-421.829983,-421.829039,-421.8807,35.181,-1745.6886224061,-1754.0859478441,-1763.5688638521,-1634.661572509
gdb_86122,CC1=CCC=CC(O)C1,2.04987,1.72511,1.10376,1.5913,85.44,-0.2306,0.0111,0.2417,1174.8843,0.183097,-387.101429,-387.092417,-387.091473,-387.134972,34.883,-2045.3015795821,-2058.3110961701,-2070.165996198,-1903.7242540201
gdb_125990,CC1CN2N=CC(C)=C12,2.59889,1.55317,1.03895,3.0984,83.57,-0.2223,0.0333,0.2556,1184.2036,0.160573,-382.066702,-382.058068,-382.057123,-382.100843,31.392,-1862.977584614,-1874.446566607,-1885.114847116,-1734.78628104
gdb_31343,c1nc(c2n1CC2)CO,3.83582,1.19575,0.9494,5.2159,76.36,-0.218,0.0316,0.2496,1213.3113,0.138379,-418.003763,-417.995875,-417.994931,-418.037162,28.938,-1687.1495628141,-1697.3089335241,-1706.791849532,-1571.6075856621
gdb_100006,CC(C)(CO)N(C)C=O,2.7749,1.02601,0.94092,4.1522,79.72,-0.2372,0.0341,0.2713,1361.7767,0.191654,-441.50118,-441.490212,-441.489268,-441.537103,39.921,-2010.52628582,-2023.19569253,-2035.643588563,-1863.192820201
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_117741,COCC(O)(C=O)C#N,2.07318,1.21722,1.0057,4.0846,66.6,-0.2821,-0.0619,0.2202,1257.3951,0.120223,-475.015789,-475.005656,-475.004712,-475.051708,34.275,-1570.2910717801,-1578.152504532,-1587.042424535,-1462.811957769
gdb_84567,OC1C=CC2C3CC2C13,3.05427,1.67253,1.29977,1.6062,80.17,-0.2393,0.0034,0.2427,1006.6343,0.162164,-385.848736,-385.841799,-385.840854,-385.87977,29.044,-1887.077067759,-1899.6115600341,-1910.279840543,-1757.2962838881
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_108229,CCC12COC1(C)C2C,2.12365,1.41633,1.11124,1.8359,86.22,-0.219,0.0719,0.2908,1263.696,0.203809,-388.264095,-388.253977,-388.253033,-388.298815,37.894,-2147.033338662,-2161.1259357841,-2174.166827822,-1992.823629421
gdb_95450,CC1OCC=C1C1CC1,2.90888,1.23458,0.95443,1.8204,85.44,-0.2213,0.0207,0.242,1290.4139,0.182539,-387.086392,-387.077428,-387.076484,-387.120851,33.56,-2035.865726749,-2048.905363769,-2060.760263797,-1894.863199431
gdb_10094,CNC(=NC)NC=O,2.57881,1.7297,1.04919,2.0335,71.1,-0.2122,-0.013,0.1993,1106.1973,0.141069,-397.213284,-397.203696,-397.202752,-397.24863,32.182,-1573.527135693,-1582.618486085,-1592.102029602,-1461.340449164
gdb_120018,CN1CC(=O)C1CCO,2.3478,1.02542,0.75509,2.7362,77.2,-0.2333,-0.0255,0.2078,1501.6235,0.16861,-440.267876,-440.257929,-440.256984,-440.303466,35.483,-1864.468545998,-1876.001533909,-1887.262810423,-1730.297081654
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_102400,CCC(CC)(C=O)OC,1.60627,1.31157,1.24923,1.7963,81.94,-0.2396,-0.0294,0.2102,1303.3279,0.201558,-425.431217,-425.419831,-425.418887,-425.46771,40.507,-2115.2280449971,-2128.5243331981,-2141.565225236,-1961.8748855411
gdb_6412,CC(O)CC(C)CO,3.28011,0.99307,0.91817,2.0022,74.69,-0.2592,0.0684,0.3276,1384.1454,0.197686,-387.342606,-387.332121,-387.331177,-387.37835,37.856,-1963.471895946,-1976.444389503,-1988.892913045,-1818.775850654
gdb_15998,OCC1OCC11CC1,3.806,1.49848,1.22984,2.6719,67.82,-0.2444,0.0585,0.3029,1013.3623,0.153676,-384.897166,-384.889251,-384.888307,-384.929701,29.521,-1684.6395268141,-1695.670507525,-1705.747047047,-1564.6717286851
gdb_124666,CC(C=O)C1=CON=N1,3.68821,1.05218,0.92814,2.6219,67.17,-0.2595,-0.0499,0.2096,1229.1543,0.110691,-453.931441,-453.923079,-453.922135,-453.965778,29.204,-1505.4336240671,-1513.517822514,-1521.8147465121,-1403.5951884571
gdb_61690,CC(C#N)(C#N)NC=N,2.3688,1.35368,1.12459,4.5644,71.6,-0.2735,-0.0194,0.2541,1120.2045,0.111555,-412.998012,-412.988624,-412.98768,-413.032092,33.224,-1523.00826863,-1530.448642843,-1538.745566841,-1420.904396713
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_51923,C1CC1C#CCCC=O,8.92644,0.44517,0.44395,3.0003,88.93,-0.2367,-0.0255,0.2112,2420.9283,0.156964,-385.860806,-385.85072,-385.849776,-385.899207,34.453,-1894.6511013891,-1905.2095678231,-1915.878475841,-1769.493176321
gdb_4737,c1c(nc([nH]1)C#N)O,6.70788,1.37108,1.13839,4.061,62.44,-0.2295,-0.044,0.1855,933.0819,0.074389,-393.631867,-393.625424,-393.62448,-393.662465,23.813,-1209.710595182,-1215.4441449151,-1221.369712402,-1134.657381237
gdb_6863,CC1(COCOC1)C,3.20985,1.80723,1.60861,1.7368,70.16,-0.2554,0.0764,0.3318,916.928,0.177818,-386.15043,-386.142459,-386.141515,-386.182035,31.1,-1843.222346276,-1855.995291971,-1867.2578235031,-1709.300003005
gdb_50701,O=CC1COCC2OC12,2.97488,1.40828,1.09343,3.1507,67.9,-0.2507,-0.0303,0.2203,1092.8781,0.135983,-458.948677,-458.94088,-458.939935,-458.981508,28.959,-1676.7818591161,-1686.998333145,-1696.480621644,-1560.987623346
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_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_125535,Cc1[nH]c2nncn2n1,5.53546,1.33654,1.08389,6.1553,69.36,-0.2341,-0.0088,0.2253,1043.1183,0.103847,-429.057325,-429.050396,-429.049452,-429.088666,26.083,-1411.623538603,-1419.717777194,-1427.421705187,-1314.178293502
gdb_111478,COC1C2CN2CC1=O,2.74745,1.52931,1.1056,1.1595,71.94,-0.2234,-0.0352,0.1882,1110.1084,0.14721,-439.062491,-439.054147,-439.053202,-439.095966,30.944,-1735.9302299471,-1746.692009297,-1756.767293801,-1613.8025458401
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_29615,NC1=COC=C1OC=N,3.26357,1.1468,0.86934,1.5093,70.93,-0.2056,0.01,0.2156,1260.8075,0.113036,-453.949151,-453.940818,-453.939873,-453.982873,30.323,-1516.546808457,-1524.649204665,-1532.945501154,-1414.322454812
gdb_22322,CC1=CC(=NO)C(=N)N1,3.55627,1.19701,0.9008,3.6273,82.7,-0.1942,-0.0482,0.1461,1244.8859,0.123886,-434.05008,-434.041326,-434.040382,-434.083437,32.356,-1567.609725823,-1576.3364934861,-1585.2264134891,-1458.4187672601
gdb_129143,N=C1N=NNN=C1C#C,3.24222,1.54661,1.04711,2.5602,76.71,-0.2445,-0.0889,0.1556,1029.3011,0.077704,-427.753914,-427.74643,-427.745486,-427.787299,27.256,-1221.573025318,-1227.541890926,-1234.059826909,-1138.781370385
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_73555,CC12CCN=C1OCO2,2.73941,1.79247,1.40341,2.6445,71.42,-0.2529,0.0157,0.2686,971.775,0.149483,-439.099226,-439.091713,-439.090769,-439.130856,29.424,-1758.981773062,-1770.2650123911,-1780.3409244041,-1635.69633485
gdb_16072,CNC12COC1C2O,3.34231,1.74733,1.41941,1.9525,63.69,-0.2118,0.0527,0.2645,925.6085,0.141277,-400.92552,-400.917357,-400.916412,-400.958876,29.944,-1553.827745656,-1563.813923882,-1573.29683989,-1440.752506383
gdb_104905,CC1(C)OC1(CO)C#N,2.11791,1.51347,1.02294,4.8537,73.23,-0.2839,0.0021,0.2861,1199.4631,0.14428,-439.079805,-439.069744,-439.068799,-439.114842,36.031,-1746.7949207731,-1756.47926717,-1766.554551674,-1625.647405724
gdb_107199,CCC12CC1C1OC1C2,3.6687,1.21751,1.08837,1.8869,80.99,-0.2486,0.0815,0.3301,1195.1431,0.183387,-387.074994,-387.066875,-387.065931,-387.107501,32.448,-2028.7133791671,-2042.2832612921,-2054.13816132,-1886.4859542811
gdb_29583,NC1=COC=C1C1CO1,2.95997,1.31715,0.96808,2.4876,71.42,-0.2008,0.0207,0.2215,1176.2222,0.125025,-437.875379,-437.867315,-437.866371,-437.908598,29.93,-1618.8583858531,-1628.018762235,-1636.908682238,-1509.941021214
gdb_25141,c1c[nH]c(=O)cc1C#N,3.60994,1.21336,0.90813,5.001,75.89,-0.2422,-0.0835,0.1587,1163.0881,0.092058,-415.692885,-415.68586,-415.684916,-415.724596,26.425,-1492.75605974,-1499.9027597411,-1507.013691729,-1402.8967709401
gdb_56378,OC(C#C)(C#C)C1CN1,2.05149,1.56797,1.11873,2.398,76.8,-0.2444,0.0017,0.2461,1127.8253,0.12077,-400.63182,-400.622328,-400.621384,-400.665936,35.185,-1602.6987740851,-1610.9636951241,-1619.853615127,-1494.6003086911
gdb_44798,O=C1CC2CC12C1CN1,2.80285,1.51308,1.17212,3.2441,77.03,-0.2373,-0.0169,0.2204,1082.5734,0.148304,-401.910992,-401.903036,-401.902092,-401.943989,30.327,-1777.5390967191,-1788.5449770701,-1798.620889083,-1655.3674869821
gdb_110214,CC12OCC1(O)C2CO,2.51747,1.3723,1.14337,2.191,72.27,-0.2189,0.0526,0.2715,1146.2999,0.157784,-460.111978,-460.102932,-460.101988,-460.145312,34.446,-1778.9120864111,-1790.121907187,-1800.790815205,-1650.0625258961
gdb_32713,COC=Nc1ccc[nH]1,6.85112,0.73136,0.66361,1.7434,88.54,-0.1814,-0.007,0.1744,1651.497,0.136173,-418.038677,-418.029713,-418.028769,-418.074805,31.362,-1709.05841204,-1718.5425830661,-1728.025499074,-1595.228906949
gdb_100188,COC(C)(C=O)C(C)C,2.05135,1.36146,1.07757,2.5485,82.44,-0.2378,-0.0258,0.212,1287.4202,0.200968,-425.429295,-425.417886,-425.416942,-425.465527,41.172,-2114.0219726991,-2127.303828193,-2140.344720231,-1960.505033394
gdb_2158,CC1CCOC1=O,3.66057,3.0529,1.77911,4.1989,56.53,-0.2629,0.015,0.2779,707.4326,0.126345,-345.710017,-345.703435,-345.702491,-345.740519,24.047,-1471.392515835,-1480.5936803021,-1488.891859318,-1372.647072086
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_2863,COC1CC1CO,5.93768,1.44492,1.31469,1.0188,61.45,-0.2437,0.0813,0.325,948.347,0.146852,-346.816694,-346.808471,-346.807527,-346.849494,28.758,-1537.990673514,-1547.9392012,-1557.423372226,-1427.316283675
gdb_92541,CC1OC2COC2C1C,2.26324,1.76939,1.41145,0.8794,76.98,-0.2469,0.0719,0.3188,1044.5103,0.183457,-424.220434,-424.212077,-424.211133,-424.252974,32.742,-1983.3024353641,-1996.722342838,-2008.577242866,-1840.8396946031
gdb_60744,OC(C=O)C(=O)C1CC1,3.06034,1.04522,0.88811,4.8168,71.95,-0.2533,-0.0527,0.2006,1318.0062,0.133117,-458.9696,-458.960394,-458.95945,-459.004782,32.652,-1689.9112299231,-1699.243543771,-1708.726459779,-1575.592267812
gdb_107042,COC12CC1C(O)C=C2,3.99095,1.15094,1.01756,1.4015,76.89,-0.2321,0.0059,0.238,1210.6581,0.158358,-422.997488,-422.98875,-422.987805,-423.030726,33.244,-1843.744433764,-1855.1481548211,-1865.81643533,-1715.090656057
gdb_97928,CCC#CCC1(CC1)O,4.42244,0.63381,0.61648,1.6875,88.6,-0.2432,0.0464,0.2895,1929.1817,0.180241,-387.055495,-387.045068,-387.044124,-387.092607,37.785,-2016.4775811761,-2028.5991725291,-2040.454072557,-1877.1398352351
gdb_97109,CN=C1C2(CCC2)CO1,3.18338,1.15433,0.99091,2.0226,82.6,-0.2448,0.0276,0.2724,1287.9245,0.170838,-403.133817,-403.124753,-403.123809,-403.168389,32.746,-1917.02116973,-1929.108875597,-1940.37077962,-1782.466924896
gdb_36578,C#CC1(CC1)CCC#N,2.87676,0.91862,0.76246,4.1944,83.19,-0.2577,0.0307,0.2884,1480.1947,0.146033,-364.786597,-364.777199,-364.776255,-364.821343,34.495,-1836.155967427,-1846.2576073091,-1856.333519322,-1715.3378946031
gdb_130064,C(C#N)n1nc(nn1)N,4.24573,1.02601,0.90858,2.4222,65.61,-0.2482,-0.0376,0.2107,1222.3941,0.091077,-445.09734,-445.08955,-445.088605,-445.130621,27.577,-1288.129139894,-1294.793912983,-1301.904217462,-1198.27863622
gdb_121839,CCCCC(C)(O)CO,3.95775,0.63738,0.62745,2.2489,85.97,-0.2537,0.0621,0.3158,1943.7389,0.225978,-426.636237,-426.624456,-426.623512,-426.673355,42.984,-2243.5373202631,-2258.3628478971,-2272.5897319451,-2077.2053921601
gdb_72224,OC12CC3COC(C1)C23,3.21337,1.67198,1.3594,1.1567,73.87,-0.234,0.0704,0.3044,974.657,0.16067,-423.004863,-422.997509,-422.996565,-423.03639,29.842,-1848.3723126391,-1860.6445061521,-1871.31341417,-1718.6448670331
gdb_6225,CC1COC(C)(C)O1,3.51315,1.56985,1.48827,0.863,71.11,-0.2461,0.0872,0.3333,990.4145,0.175184,-386.164393,-386.155537,-386.154593,-386.197731,33.039,-1851.9842544431,-1864.201854673,-1875.464386205,-1719.149384269
gdb_38671,C1C2OC22COC=NC12,3.09341,1.83835,1.32593,1.2051,68.9,-0.2428,0.0181,0.261,929.6774,0.126211,-437.850282,-437.843566,-437.842622,-437.881384,26.534,-1603.1097924801,-1613.116050994,-1622.005970997,-1492.8639912881
gdb_107344,OCC12CC1C=CCC2,3.17757,1.26068,1.05135,1.3015,83.77,-0.2215,0.0244,0.2459,1204.2196,0.184186,-387.090002,-387.081522,-387.080578,-387.122797,33.491,-2038.1310342391,-2051.4743856151,-2063.329285643,-1896.0843319451
gdb_62374,CC1(C#N)C2NC1C=C2,2.5956,1.87256,1.37178,3.3904,76.12,-0.2359,-0.0184,0.2175,961.1611,0.137289,-380.833626,-380.826102,-380.825157,-380.865207,29.922,-1717.062916844,-1727.451328339,-1736.933616838,-1600.636152002
gdb_113912,NC(=O)NC1CC1CO,2.81308,0.96659,0.835,3.524,72.65,-0.2405,0.0521,0.2926,1420.1686,0.159159,-456.358775,-456.348896,-456.347952,-456.394313,35.854,-1772.904315245,-1783.590793515,-1794.259701533,-1645.0775944
gdb_110846,COC1C2CC(C)=CC12,2.56428,1.36616,1.17224,0.6771,84.95,-0.2098,0.0285,0.2384,1189.7167,0.182284,-387.082749,-387.073819,-387.072875,-387.116294,33.914,-2033.579711462,-2046.640683788,-2058.495583816,-1892.003640918
gdb_64432,CC1(CC=CCOC1)C,2.4699,1.43242,1.16149,1.2085,86.99,-0.2415,0.0165,0.258,1195.7135,0.205912,-388.29741,-388.288092,-388.287148,-388.331166,36.361,-2167.9388009971,-2182.5334053191,-2195.574297357,-2013.12417308
gdb_120391,CC1N(CCO)CC1=O,3.00706,0.99836,0.79357,3.7265,77.44,-0.2254,-0.0158,0.2097,1447.0325,0.168342,-440.271935,-440.26199,-440.261046,-440.307291,35.612,-1867.015605029,-1878.5498479581,-1889.811751981,-1732.697303579
gdb_79103,CC1C2C3OC(=O)C1C23,2.48619,2.01846,1.52418,4.3042,70.22,-0.2611,0.0079,0.2689,915.6685,0.137528,-421.837461,-421.830475,-421.829531,-421.868721,27.918,-1743.6686709351,-1754.394682272,-1763.87759828,-1627.144642198
gdb_20338,C1C2C1C1=NC=NN21,5.48458,2.23305,1.87563,3.4658,61.89,-0.2553,-0.0165,0.2389,690.1667,0.098872,-357.589934,-357.584628,-357.583684,-357.619233,20.816,-1319.7304931341,-1327.9552535971,-1335.066813094,-1230.7472068981
gdb_95305,CC1CCC2OCC1O2,2.64935,1.6932,1.46725,1.5207,76.16,-0.2476,0.0775,0.3251,1010.7981,0.185711,-424.251454,-424.243842,-424.242898,-424.283136,30.849,-2002.7677645441,-2016.655166223,-2028.5100662511,-1859.7666210611
gdb_60317,CC(O)CCC(=O)C#C,3.92868,0.67811,0.61078,1.3811,79.88,-0.2628,-0.0541,0.2087,1809.5013,0.154889,-423.009673,-422.999052,-422.998108,-423.046556,37.578,-1851.3906309291,-1861.612752539,-1872.281660557,-1725.0241235271
gdb_108039,OCC12CC3C=CC1N23,4.12413,1.35183,1.20459,1.9587,75.07,-0.2183,-0.0016,0.2166,1048.6985,0.149616,-401.903107,-401.89583,-401.894886,-401.934822,29.225,-1772.591188254,-1784.0231472161,-1794.099059229,-1649.615111979
gdb_61986,CC(CNC(N)=O)C#C,3.64135,0.80607,0.73629,3.9285,78.82,-0.2467,0.0482,0.2949,1565.5504,0.157631,-419.218713,-419.208205,-419.207261,-419.254878,37.994,-1821.69000245,-1831.9824050681,-1842.651313086,-1694.51275342
gdb_36685,C#CCCC1CC2CC12,4.86561,0.72993,0.69798,1.0658,88.47,-0.2508,0.059,0.3098,1658.1076,0.182015,-349.892566,-349.883526,-349.882582,-349.926888,34.561,-2050.914020078,-2063.9065939231,-2075.761493951,-1910.0815476991
gdb_44687,O=C1OC2C=CCNC12,3.38794,1.48572,1.13919,4.9453,70.04,-0.2321,-0.0089,0.2231,1038.8912,0.126674,-437.902448,-437.895306,-437.894362,-437.934313,27.379,-1635.8444269741,-1645.583366654,-1654.473286657,-1526.077415149
gdb_61171,CC(C)(C)N(C)CC#N,2.7938,0.98893,0.90786,4.4655,86.61,-0.2276,0.0289,0.2564,1424.2383,0.203103,-384.472393,-384.461436,-384.460492,-384.508137,40.649,-2116.867098505,-2130.432588067,-2143.473480105,-1962.939768314
gdb_39401,C1C2CCOC3CC2C13,2.35118,2.08648,1.71372,1.2724,80.29,-0.2369,0.0785,0.3154,931.2664,0.186682,-387.057868,-387.051037,-387.050093,-387.088653,29.177,-2017.966660033,-2032.3447737501,-2044.199673778,-1874.6586646491
gdb_108540,COC12COC3C1OC23,2.81652,1.76257,1.30323,1.9978,67.0,-0.232,0.0609,0.2929,981.1455,0.13538,-458.870148,-458.862654,-458.86171,-458.902435,28.692,-1627.504204855,-1637.9108141111,-1647.3937301191,-1511.368604189
gdb_49154,O=CC1=CC2C3CC1N23,3.94102,1.39939,1.1895,3.3976,76.76,-0.2309,-0.0664,0.1645,1020.3191,0.126029,-400.719907,-400.713163,-400.712219,-400.751218,26.497,-1657.974159368,-1667.963475139,-1676.853395142,-1548.1155312291
gdb_2451,O=C1CC2CC2N1,5.97322,2.45241,2.02685,3.6599,56.92,-0.2373,0.0286,0.266,643.6915,0.115845,-324.608694,-324.603003,-324.602059,-324.638061,22.266,-1395.8831028471,-1404.754825089,-1412.4600081,-1303.058834022
gdb_49591,O=CC1C2CC2C2CC12,2.85514,1.4472,1.16242,3.0907,78.37,-0.24,-0.0152,0.2248,1093.4126,0.160644,-385.875445,-385.867902,-385.866958,-385.90774,30.01,-1903.8372056401,-1915.9914274611,-1926.660335479,-1774.8477106181
gdb_110661,OCC1C2C3CN=C1N23,3.45168,1.53908,1.27537,3.0295,72.34,-0.2501,-0.0532,0.1969,993.8899,0.137505,-417.89672,-417.889654,-417.88871,-417.928327,27.914,-1619.9791169271,-1630.6543000351,-1640.137216043,-1503.3126436471
gdb_85124,CC1OC(=N)C1(O)C=O,1.87788,1.65466,1.36768,2.2525,66.97,-0.2625,-0.0485,0.214,1050.9897,0.121279,-475.026163,-475.016919,-475.015975,-475.060336,32.819,-1576.800850146,-1585.220138399,-1594.110058402,-1468.2261054211
gdb_83253,CC1C2COC(C)C12C,1.79039,1.74396,1.49735,1.4049,85.31,-0.2419,0.0813,0.3231,1120.3896,0.205658,-388.298058,-388.288685,-388.287741,-388.331267,36.5,-2168.3454268291,-2182.905518156,-2195.946410194,-2013.1875514891
gdb_119146,CCCC1(CO1)C(C)O,2.92204,0.94603,0.81307,1.7919,81.56,-0.259,0.0849,0.3439,1540.8921,0.203507,-425.413425,-425.40284,-425.401896,-425.449378,39.165,-2104.0634048691,-2117.8623277791,-2130.9032198171,-1950.3713905531
gdb_17185,OCC12NC3C1OC23,4.06191,1.86584,1.59094,1.4437,60.7,-0.2349,0.054,0.2889,815.8114,0.118424,-399.667496,-399.660655,-399.659711,-399.698666,25.879,-1392.2579833541,-1401.29662299,-1409.594174497,-1291.181971179
gdb_74904,CC1=CC2NC2COC1,2.74393,1.47116,1.06213,2.3175,83.04,-0.2307,0.0139,0.2446,1177.9609,0.172495,-403.121114,-403.11287,-403.111926,-403.154031,31.971,-1909.049922903,-1921.65218615,-1932.914090173,-1773.457150674
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_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_77818,CC1C2C(=O)COC12C,2.30666,1.53105,1.31488,2.5286,76.3,-0.2389,-0.0204,0.2184,1087.0125,0.157843,-423.041545,-423.032706,-423.031762,-423.074869,33.221,-1871.3905977771,-1882.7309404251,-1893.3998484431,-1742.790785844
gdb_102931,CCC(CNC=O)C#C,2.4455,0.93914,0.77184,3.3713,82.67,-0.2546,0.0254,0.28,1528.3649,0.168688,-403.146703,-403.136096,-403.135152,-403.183459,37.435,-1925.107250704,-1936.2267101841,-1947.488614207,-1791.9234855261
gdb_108341,CNC12COC1C1NC21,2.64198,1.65174,1.31756,2.959,74.56,-0.2142,0.0622,0.2765,1033.8509,0.160089,-419.104716,-419.096822,-419.095878,-419.136959,31.083,-1750.155858977,-1762.088570121,-1772.757478139,-1620.517519649
gdb_126631,CCCn1nc(nn1)C,4.76234,0.83423,0.75384,2.7998,79.02,-0.2719,-0.0142,0.2577,1570.252,0.159556,-415.396648,-415.387206,-415.386262,-415.432813,32.444,-1772.470706526,-1783.431406229,-1794.100314247,-1644.9332673301
gdb_5000,CC1=NC=COC1=N,3.29944,2.42291,1.40902,1.9896,69.26,-0.2276,-0.0607,0.1668,833.9172,0.108137,-378.750221,-378.743378,-378.742434,-378.78126,25.639,-1432.240346798,-1440.389178672,-1448.093734174,-1337.715528583
gdb_2544,CCC(OC)C=O,2.7865,2.22668,1.34132,1.9328,61.68,-0.2436,-0.0301,0.2135,919.2043,0.145213,-346.855622,-346.846859,-346.845914,-346.889275,29.611,-1562.418343866,-1572.028016692,-1581.511560209,-1452.279219204
gdb_80712,CN1C2CC(C=C2)C1=O,2.55978,1.90497,1.50459,3.5052,75.62,-0.2303,-0.0117,0.2186,945.5799,0.150339,-401.980428,-401.973119,-401.972175,-402.012025,28.944,-1821.1108116431,-1832.5226903171,-1842.59860233,-1698.060689306
gdb_12551,CC1CCOCC=C1,3.33368,1.72587,1.22168,1.2413,77.42,-0.241,0.0199,0.261,1031.9665,0.178386,-349.007423,-348.999494,-348.99855,-349.039913,30.363,-1890.1600194761,-1902.9599480581,-1914.22247959,-1757.0490453421
gdb_46419,O=C1COC1CCC#N,4.18086,0.75558,0.67967,3.8312,70.8,-0.2734,-0.0482,0.2252,1570.6202,0.12281,-437.89459,-437.885766,-437.884821,-437.929486,30.608,-1630.9134612521,-1639.596930794,-1648.486223288,-1523.048429206
gdb_47889,N=C1OCCOCC=C1,2.68594,1.58036,1.15253,1.3997,76.87,-0.2484,-0.0478,0.2006,1073.2492,0.149505,-439.073141,-439.065242,-439.064298,-439.1057,30.286,-1742.6132007971,-1753.6542216521,-1763.730133665,-1619.910718446
gdb_73571,CC12COCC1C1CN21,2.24549,2.04045,1.55801,1.4502,77.16,-0.231,0.0833,0.3142,964.7871,0.172648,-403.105992,-403.098442,-403.097498,-403.137453,30.734,-1899.5607318051,-1912.598486298,-1923.860390321,-1763.054306472
gdb_36935,C(C1CCOC1)N1CC1,3.87559,0.93516,0.84335,0.9785,82.37,-0.2319,0.0847,0.3166,1442.7907,0.195856,-404.316238,-404.307419,-404.306474,-404.351235,32.74,-2031.1493691051,-2045.167920165,-2057.615188689,-1883.490853824
gdb_42316,O=C(C#C)C1COCO1,3.53699,1.15622,0.97556,3.0662,68.0,-0.2611,-0.0685,0.1926,1175.0812,0.111271,-457.726139,-457.717662,-457.716718,-457.760688,29.517,-1537.4798811881,-1545.492543609,-1553.789467607,-1436.134667652
gdb_72707,CC12CCC11OC2C=C1,2.66293,2.06783,1.6164,2.0502,79.69,-0.2265,-0.0061,0.2204,911.4118,0.158534,-385.753662,-385.746418,-385.745474,-385.784472,31.112,-1827.4172770931,-1839.7591241051,-1850.428032123,-1697.4959312061
gdb_10349,COC(C[NH3+])C([O-])=O,2.75758,1.75015,1.18936,13.0782,63.7,-0.1797,-0.0145,0.1652,1005.2424,0.141116,-438.088977,-438.080054,-438.07911,-438.123023,31.352,-1519.7226315061,-1529.2312753831,-1538.7148189,-1406.824349771
gdb_106514,CCC12CC(C1)COC2,2.98491,1.3249,1.15769,1.3794,84.91,-0.2442,0.0804,0.3246,1191.7522,0.207662,-388.28703,-388.278538,-388.277594,-388.319873,33.812,-2161.4252575771,-2176.5381843331,-2189.579076371,-2006.037713943
gdb_54938,NC(=O)C1CC(N1)C=O,4.68214,0.87857,0.80219,3.5259,69.32,-0.2342,-0.0213,0.2129,1386.734,0.135212,-455.161359,-455.152037,-455.151093,-455.19681,32.477,-1649.3666184151,-1658.62551371,-1668.108429718,-1534.856266059
gdb_81978,CC1(C#C)C2NC2C1O,2.54264,1.42282,1.31566,2.5583,77.71,-0.2396,0.048,0.2876,1067.9167,0.146242,-401.867481,-401.858742,-401.857798,-401.900364,34.042,-1750.23555262,-1760.7500934241,-1770.826005437,-1627.9924068571
gdb_59080,CN(C)C1C(N)C1C#N,2.09968,1.47546,1.09655,5.0147,80.91,-0.2302,0.031,0.2612,1198.634,0.170403,-399.305012,-399.295079,-399.294134,-399.33953,36.366,-1863.572463146,-1875.114236183,-1886.375512697,-1728.6241426601
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_8643,CC(C#N)(C#N)OC,2.49131,1.85605,1.45828,4.6391,62.48,-0.3093,-0.0307,0.2786,915.9205,0.104525,-378.720472,-378.711655,-378.710711,-378.753755,30.297,-1413.572581557,-1420.482710665,-1428.187266167,-1320.455893538
gdb_106115,CN1C2C3CC1C23CO,3.03666,1.33012,1.14532,1.931,79.29,-0.2108,0.0806,0.2915,1153.577,0.171156,-403.069543,-403.061077,-403.060133,-403.102608,32.611,-1876.688656264,-1889.1516125131,-1900.413516536,-1741.188755367
gdb_95187,CC1OCC2OC2C1=O,2.4562,1.75914,1.21397,2.7681,68.77,-0.243,-0.0405,0.2024,1034.4146,0.135477,-458.960394,-458.952462,-458.951517,-458.993167,29.897,-1684.1343820691,-1694.2661423831,-1703.7484308821,-1568.303750777
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_35462,C#CC1OC2CC1C=C2,3.31074,1.51674,1.42071,1.7167,77.28,-0.2444,0.0049,0.2493,970.7372,0.137139,-384.647088,-384.640022,-384.639078,-384.678365,28.958,-1760.883752841,-1771.560190967,-1781.043106975,-1644.626415429
gdb_88947,CC1CC1CC(C)(C)O,2.92543,0.89016,0.8395,1.3003,89.34,-0.2486,0.0646,0.3132,1571.1981,0.225994,-389.488794,-389.477652,-389.476708,-389.525242,42.025,-2287.691363539,-2302.9184969331,-2317.145380981,-2121.1950280781
gdb_20006,O=CC1NC1C1CN1,4.31441,1.34211,1.16989,4.1889,66.17,-0.246,-0.0305,0.2155,1023.1138,0.131031,-379.869154,-379.861545,-379.860601,-379.901601,27.51,-1506.529254781,-1515.974520249,-1524.865067761,-1399.5170074661
gdb_40455,C1CC1C12CC3C(C1)N23,3.8651,1.31099,1.22695,1.6218,81.95,-0.2365,0.0804,0.3169,1095.8558,0.172832,-365.94259,-365.93521,-365.934265,-365.974593,29.992,-1933.7003589501,-1946.8454174821,-1958.106693996,-1797.7900671671
gdb_48592,O=CC12CC(O1)C1NC21,3.14833,1.59001,1.33997,3.2024,68.45,-0.2394,-0.0386,0.2007,960.6294,0.124466,-437.815195,-437.808143,-437.807199,-437.847207,27.463,-1581.0923841971,-1590.887799687,-1599.7777196901,-1471.4176161951
gdb_88546,CC1CN1C12CC1OC2,3.37235,1.19935,1.11368,2.5704,79.23,-0.2139,0.0795,0.2934,1180.2974,0.170047,-403.063062,-403.054564,-403.05362,-403.096619,32.698,-1872.621770435,-1885.0646463961,-1896.326550419,-1737.430603966
gdb_105363,CCC1(CC1)OC2CC2,2.49359,1.16521,0.92307,1.0095,86.06,-0.2369,0.0823,0.3192,1395.2184,0.203743,-388.255579,-388.245677,-388.244733,-388.291033,37.421,-2141.6894720181,-2155.9176110841,-2168.958503122,-1987.9403543831
gdb_69232,NC12CC1C(=O)OC2=N,2.69825,1.67966,1.19789,2.517,67.53,-0.2674,-0.0262,0.2412,1004.4344,0.114007,-453.981746,-453.974179,-453.973235,-454.013688,29.051,-1537.000464312,-1545.583532414,-1553.880456412,-1433.659144647
gdb_20964,CCOc1nnon1,7.86992,1.18383,1.04249,3.6544,56.5,-0.2853,-0.0666,0.2187,1069.2022,0.094548,-431.858137,-431.850973,-431.850029,-431.890334,24.749,-1214.678583935,-1221.7361776581,-1228.847737155,-1127.001771437
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_82564,CC1C2CC3(CCC3)C12,3.16686,1.28833,1.12611,0.1806,89.48,-0.2424,0.0827,0.3251,1209.7072,0.206788,-351.117576,-351.109072,-351.108127,-351.150382,34.161,-2191.767200254,-2206.8732244111,-2219.91348894,-2036.612462459
gdb_6574,CC12CC(C)(C)C1O2,3.70644,1.65017,1.44749,1.7947,74.99,-0.2426,0.0906,0.3332,977.807,0.17488,-348.98556,-348.977027,-348.976083,-349.017645,33.136,-1876.4407902091,-1888.8617033551,-1900.124234887,-1743.0756749301
gdb_66137,CC1(OCC2OC12)C=O,2.63568,1.43717,1.41964,1.4315,67.67,-0.2473,-0.0369,0.2103,1014.9437,0.133841,-458.95364,-458.945263,-458.944319,-458.987041,30.763,-1679.8961862831,-1689.7487050921,-1699.2316211001,-1564.459630643
gdb_20288,C12C3C4C3N3C1C2C43,4.1949,3.13481,2.87004,1.5676,64.81,-0.2266,0.0718,0.2984,585.2679,0.12254,-325.445127,-325.440608,-325.439663,-325.473346,20.401,-1526.071140059,-1536.568110611,-1544.865034609,-1423.655396169
gdb_110596,OCC1C2C3OC2C13O,3.36029,1.38913,1.164,3.8515,67.48,-0.2303,0.0519,0.2822,1054.4119,0.135066,-458.854143,-458.846415,-458.845471,-458.886259,30.404,-1617.4609233101,-1627.72069546,-1637.203611468,-1501.2180186051
gdb_4701,C#Cc1[nH]c(cn1)O,6.57104,1.36384,1.12942,3.2449,68.73,-0.2017,-0.0082,0.1935,962.9051,0.084153,-377.522164,-377.515114,-377.51417,-377.553187,26.375,-1289.475146699,-1295.716978722,-1302.235542214,-1208.311250112
gdb_117518,CCOC(C#N)C(C)=O,2.29927,1.11451,0.79976,2.7099,74.35,-0.2681,-0.0362,0.2318,1451.3012,0.143336,-439.10327,-439.092676,-439.091731,-439.140312,35.701,-1761.5194194581,-1770.869303558,-1780.944588062,-1641.6300599541
gdb_102443,CCN(CC)C(=O)C#C,1.96587,1.36734,0.91293,3.6806,84.27,-0.2408,-0.0228,0.218,1348.0159,0.168367,-403.145982,-403.135405,-403.134461,-403.182137,37.616,-1924.654816715,-1935.7931014651,-1947.055005488,-1791.093918628
gdb_22723,COC12CC1C(C2)=NO,4.232,0.94783,0.8505,1.7361,78.03,-0.232,0.0141,0.2461,1368.1054,0.145549,-438.997375,-438.988403,-438.987459,-439.031267,33.349,-1695.0693539031,-1705.437057601,-1715.512969614,-1573.2033410491
gdb_111633,CCC1C2CC=CC12C,2.28365,1.41187,1.12449,0.096,90.74,-0.2206,0.0238,0.2445,1248.2625,0.206013,-351.164566,-351.155349,-351.154405,-351.198161,35.918,-2221.253848164,-2235.9124584041,-2248.953350442,-2066.5942149701
gdb_29225,c1c(c(nc(=O)o1)O)N,3.25661,1.45725,1.008,5.9028,64.96,-0.2221,-0.0551,0.1671,1067.8912,0.090283,-489.945079,-489.937548,-489.936604,-489.977186,28.339,-1377.6583589601,-1384.486284389,-1391.597216377,-1287.5355163801
gdb_85397,OC1CC(=N)OC(=O)C1,2.01879,1.68769,0.9511,2.9158,67.56,-0.2727,-0.0206,0.2521,1165.4546,0.124484,-475.072771,-475.064616,-475.063672,-475.105979,30.324,-1606.047789618,-1615.150435172,-1624.040355175,-1496.867498708
gdb_30357,OC1CNC2=COC=C12,3.05648,1.58098,1.08382,2.4405,71.22,-0.1932,0.019,0.2122,1055.6962,0.126973,-437.890786,-437.883526,-437.882582,-437.922468,28.458,-1628.526417016,-1638.1913106341,-1647.081230637,-1518.644571044
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_67335,OC12C3NC1C3C2C=O,2.99334,1.54717,1.30976,2.3141,69.14,-0.2376,-0.0301,0.2075,982.8033,0.123486,-437.790507,-437.782939,-437.781995,-437.822818,28.88,-1565.600442005,-1575.0720628511,-1583.961982854,-1456.113299194
gdb_61031,OC(C=O)C1CN=CO1,3.84223,1.08945,0.89999,1.3129,65.67,-0.2585,-0.0474,0.2111,1227.8938,0.123946,-475.037791,-475.029513,-475.028568,-475.071673,29.527,-1584.0975247981,-1593.122986745,-1602.012279239,-1475.340174954
gdb_44137,N=C1OC2C(C3CO3)C12,3.62322,1.11456,1.03004,1.8528,70.81,-0.2651,0.0107,0.2759,1177.4963,0.12407,-437.821696,-437.814156,-437.813212,-437.854516,28.383,-1585.171820206,-1594.6610113041,-1603.550931307,-1476.004079476
gdb_86159,CC1NC(C)C(=O)C=C1,2.76432,1.35374,0.95931,3.7827,83.45,-0.2247,-0.0478,0.1769,1254.0751,0.171129,-403.181025,-403.172115,-403.171171,-403.214483,33.982,-1946.644614602,-1958.8289568551,-1970.090860878,-1811.391324742
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_122750,CCOCCC#CCO,7.2599,0.40268,0.39307,1.615,86.77,-0.2451,0.0352,0.2803,2767.8602,0.179127,-424.183441,-424.171866,-424.170922,-424.223234,38.493,-1960.0889949271,-1971.4895784391,-1983.344478467,-1822.177576943
gdb_72546,OC12CCC(CC1)CC2,2.42771,1.56643,1.56324,1.4438,82.94,-0.2503,0.0647,0.315,1046.4225,0.209654,-388.327906,-388.319803,-388.318859,-388.360415,33.34,-2187.075315461,-2202.432343218,-2215.473235256,-2031.4781838211
gdb_29605,Cc1cocc1NC=O,2.96825,1.29025,0.9044,4.2128,73.7,-0.2117,0.0026,0.2142,1225.3559,0.124686,-437.94173,-437.933372,-437.932428,-437.975111,30.422,-1660.4942355121,-1669.470124248,-1678.360044251,-1551.6785273311
gdb_133621,C(C(F)(F)F)C(F)(F)F,2.91339,1.06847,1.05209,1.7398,37.56,-0.3806,0.0815,0.462,1075.5213,0.058136,-714.568061,-714.560153,-714.559209,-714.602138,27.742,-1076.064355871,-1080.87797741,-1086.8029173881,-1000.9201531211
gdb_86980,CC1CC(C1)OCC#C,6.4259,0.65029,0.62893,1.3075,86.29,-0.2491,0.0356,0.2847,1817.4012,0.179938,-387.035293,-387.025362,-387.024418,-387.070881,36.375,-2003.8006443581,-2016.233480175,-2028.088380203,-1863.506574701
gdb_67640,CC12C3CC4CC(C13)C24,3.11656,1.73109,1.54312,0.3506,85.02,-0.2299,0.0928,0.3227,977.3578,0.18555,-349.928192,-349.921226,-349.920282,-349.958997,29.807,-2073.2696557121,-2087.5636832231,-2099.418583251,-1930.2302341801
gdb_20976,CN(C)c1nc[nH]n1,4.69812,1.6831,1.26582,1.5492,67.71,-0.1939,0.0213,0.2152,941.2143,0.132438,-376.121175,-376.113298,-376.112354,-376.153567,27.863,-1503.799590631,-1513.076056178,-1521.96660369,-1396.392640155
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_68198,CC12CN(C1)C(C2)C#N,3.62348,1.22451,1.13624,4.9198,79.36,-0.2483,0.0203,0.2686,1137.853,0.161319,-382.055693,-382.047878,-382.046934,-382.087772,30.913,-1856.0693380331,-1868.0522498971,-1878.721157915,-1726.584110901
gdb_65620,CC1(OC2CCC12)C#N,3.27768,1.30476,1.20156,4.4176,75.78,-0.2709,0.0116,0.2825,1096.4247,0.147413,-401.931244,-401.923014,-401.92207,-401.96407,31.323,-1790.2474089871,-1801.0813518721,-1811.157263885,-1667.968495211
gdb_49222,O=CC1=NCC(N1)C#N,3.10807,1.16766,0.96219,2.9271,69.11,-0.2626,-0.0871,0.1756,1178.9312,0.101917,-432.894532,-432.886634,-432.88569,-432.927677,28.074,-1470.3445758051,-1477.8313856841,-1485.535313677,-1374.3915471061
gdb_60533,CC(C1CO1)C(C)(C)C,2.39576,1.15395,0.97636,1.7665,88.06,-0.2601,0.0724,0.3325,1379.7392,0.22601,-389.478767,-389.467835,-389.466891,-389.514468,41.384,-2281.3993307961,-2296.75824108,-2310.985125128,-2114.4342461121
gdb_130308,c1nnc2n1c(no2)N,3.6148,1.76822,1.18932,6.8891,60.92,-0.2498,-0.0282,0.2216,919.4259,0.080222,-464.952205,-464.945815,-464.944871,-464.982918,24.532,-1209.326559674,-1215.981292619,-1222.499228602,-1124.602177021
gdb_7255,CC(C)C(=O)NC=N,4.42166,1.04409,0.99148,1.6471,73.22,-0.255,-0.017,0.2379,1254.3477,0.153165,-381.171065,-381.1618,-381.160856,-381.205838,32.536,-1695.6385045661,-1705.8217206181,-1715.8982601401,-1576.7148814131
gdb_6213,CC1CC(C)(C)C=C1,3.5812,1.43518,1.36577,0.1455,83.73,-0.2356,0.0278,0.2633,1074.2702,0.199826,-313.096694,-313.087875,-313.086931,-313.129463,34.32,-2082.511608264,-2096.5307868331,-2108.979310375,-1936.460771041
gdb_83237,CN1C2COC(C)(C)C12,2.49051,1.60549,1.38073,0.7282,81.56,-0.2174,0.0799,0.2973,1080.7237,0.193556,-404.329311,-404.320223,-404.319279,-404.362156,35.693,-2039.352794262,-2053.202545401,-2065.650441434,-1890.343879613
gdb_101466,OCC(O)C1COC=N1,4.14116,0.94486,0.91741,2.4419,68.08,-0.2536,0.0042,0.2577,1301.6947,0.148757,-476.226264,-476.217666,-476.216721,-476.260103,31.563,-1702.0234086411,-1712.625173196,-1722.7004577,-1579.868114138
gdb_36461,C#CC1CCN1CC#N,2.99299,1.09826,0.878,4.2336,79.16,-0.2434,0.0072,0.2507,1296.4247,0.135028,-380.817684,-380.808765,-380.807821,-380.852001,32.234,-1707.059168366,-1716.5722048061,-1726.055120814,-1592.349268148
gdb_75700,CN1C(=N)N2CC2C1=O,2.29421,2.10153,1.19281,1.5927,71.76,-0.2569,-0.021,0.2359,1002.3496,0.125963,-434.09168,-434.083979,-434.083035,-434.123886,28.894,-1593.714100223,-1603.101634863,-1611.991554866,-1483.800878801
gdb_84530,OC1C=CC2C(C#N)C12,2.22183,1.8681,1.48887,4.1675,72.69,-0.2535,-0.0164,0.2371,943.3601,0.12583,-400.753036,-400.745558,-400.744614,-400.784869,29.114,-1678.7629050291,-1688.2916291941,-1697.181549197,-1569.231836588
gdb_109189,CCC1=NCC(O1)C#C,3.59306,1.009,0.87721,1.0054,79.81,-0.2486,0.0167,0.2653,1366.7162,0.146751,-401.938613,-401.929477,-401.928532,-401.973558,32.916,-1794.871522808,-1805.1369425391,-1815.212227043,-1673.9223006031
gdb_103651,CCC1(C)CC(O)C=C1,2.50485,1.1793,1.08068,1.769,86.88,-0.2486,0.0103,0.2589,1294.9304,0.205166,-388.307181,-388.297306,-388.296362,-388.341906,37.881,-2174.0701914361,-2188.3152732451,-2201.356165283,-2019.8636197401
gdb_18414,N=C1OC2C(C#N)C12,3.65923,1.91519,1.59402,4.8097,60.24,-0.2843,-0.017,0.2673,791.0535,0.084291,-377.494559,-377.488154,-377.48721,-377.525366,23.682,-1272.152760754,-1278.799336082,-1285.317899574,-1190.853322223
gdb_112516,CCC1NC(C#N)C1N,3.22569,0.98769,0.87456,3.8208,80.42,-0.2483,0.0153,0.2636,1393.4649,0.171808,-399.317808,-399.308195,-399.307251,-399.35264,35.25,-1871.6020683101,-1883.3446442271,-1894.60654825,-1736.8507856501
gdb_115597,CCC1OCC1(C)CC,2.95255,0.95227,0.89705,1.7504,88.98,-0.239,0.0755,0.3145,1510.8347,0.227224,-389.488128,-389.477312,-389.476368,-389.524235,39.83,-2287.2734425451,-2302.705143873,-2316.932027921,-2120.563126515
gdb_19356,CCC12CC1C1OC21,4.14817,1.62472,1.45268,1.9395,70.66,-0.2257,0.0648,0.2906,933.4171,0.152991,-347.728005,-347.720603,-347.719659,-347.759589,28.885,-1715.165329628,-1726.518849965,-1736.595389487,-1594.8567941121
gdb_32396,C#Cc1cc(c[nH]1)CO,6.27805,0.82476,0.74353,1.9041,84.99,-0.203,-0.0037,0.1994,1461.1994,0.124409,-400.750726,-400.742054,-400.74111,-400.784421,32.264,-1677.313359239,-1686.0928376581,-1694.982757661,-1568.950712556
gdb_38727,C1C2OC3CC12COC3,2.61922,2.06401,1.60857,1.608,73.84,-0.2329,0.082,0.3149,902.7821,0.162298,-422.986712,-422.980013,-422.979069,-423.017368,28.23,-1836.9823967801,-1849.665608688,-1860.334516706,-1706.708390835
gdb_7969,CC1CC(N)=CC1=O,3.52051,1.69155,1.21154,5.8174,73.8,-0.2149,-0.0083,0.2066,990.7447,0.142953,-363.919276,-363.911268,-363.910323,-363.95161,30.179,-1686.5854322231,-1696.6695018531,-1706.152417861,-1573.1249024241
gdb_13716,CCCCC1OC1C,5.59553,0.76324,0.72777,1.7228,79.75,-0.2563,0.0926,0.349,1656.1647,0.198528,-350.199923,-350.190089,-350.189144,-350.235336,34.991,-2010.6128820621,-2023.9945114871,-2036.44240752,-1865.9651549631
gdb_27868,OC1=CC(=N)NC(O)=N1,2.02785,1.88967,0.97816,4.7585,70.03,-0.203,-0.0103,0.1926,1107.0452,0.103521,-470.071201,-470.063887,-470.062942,-470.102866,28.747,-1444.530110563,-1452.382758189,-1460.086058673,-1347.392344872
gdb_129509,c1(=O)[nH]nnn1C(=O)N,2.95393,1.65914,1.06241,3.7107,57.81,-0.2694,-0.0509,0.2185,1005.4489,0.078145,-502.153698,-502.145835,-502.144891,-502.186855,27.613,-1199.089377848,-1204.819162527,-1211.33709851,-1115.642603519
gdb_46030,O=C1NCC(C#C)C1=O,3.27006,1.29321,0.96709,5.4047,69.24,-0.2398,-0.0702,0.1696,1139.6921,0.100485,-436.696947,-436.688822,-436.687877,-436.73014,29.657,-1507.2333198791,-1514.5783127241,-1522.281613208,-1411.6706017781
gdb_70189,CC12CC1NC(=O)CC2,3.37668,1.26327,1.08377,3.8333,79.55,-0.2285,0.0311,0.2596,1172.7389,0.172562,-403.190748,-403.182427,-403.181483,-403.223332,32.96,-1952.745884609,-1965.2998296631,-1976.561733686,-1816.9441518831
gdb_118171,CCOC(C)CC#CC,1.90349,0.88288,0.63714,1.0118,91.53,-0.2367,0.0638,0.3004,1858.7912,0.20177,-388.271531,-388.259598,-388.258654,-388.310844,40.767,-2151.699495586,-2164.653163873,-2177.694055911,-2000.371935182
gdb_65628,NC1(CN2CCC12)C#N,3.35508,1.26547,1.19577,3.6038,76.08,-0.2271,0.0178,0.2449,1097.601,0.149247,-398.085381,-398.077161,-398.076217,-398.118574,31.193,-1726.094653881,-1736.934244347,-1747.01015636,-1603.685845742
gdb_83918,OC1C2OCCC12C#C,2.66647,1.47137,1.20826,1.4318,74.88,-0.2328,0.0426,0.2754,1066.6035,0.135593,-421.772179,-421.764118,-421.763174,-421.804521,31.54,-1702.7036283971,-1712.755067559,-1722.237983567,-1586.8585643981
gdb_127866,CN=C1C=NOC(C)=C1,3.84945,1.12035,0.87729,0.9798,85.37,-0.2252,-0.054,0.1712,1311.188,0.134723,-417.988288,-417.979473,-417.978529,-418.022449,31.605,-1677.438861039,-1687.016530906,-1696.499446914,-1562.375045745
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_94848,CC1CCC2(CCO2)C1,3.43844,1.1012,1.0298,1.5621,85.3,-0.2356,0.0764,0.3119,1306.9114,0.206793,-388.298753,-388.289839,-388.288894,-388.333206,34.348,-2168.781545584,-2183.6296635421,-2196.669928071,-2014.4042914401
gdb_14301,NC1=NC2C(O)C2O1,3.96281,1.91895,1.84404,2.1425,57.39,-0.2216,0.0446,0.2662,763.4485,0.108633,-415.849796,-415.843034,-415.84209,-415.880394,26.261,-1358.04870271,-1366.247735304,-1373.952290806,-1262.991129354
gdb_37875,C1C2C3C4OC2CC4N13,2.99278,2.17877,2.1526,1.0971,71.81,-0.2183,0.0831,0.3014,781.9294,0.153092,-401.90611,-401.900844,-401.8999,-401.935369,24.137,-1774.4755977811,-1787.169477342,-1797.245389355,-1649.958359402
gdb_20587,Cc1c(cn[nH]1)C=O,3.36611,1.87385,1.21288,5.1757,66.77,-0.246,-0.0382,0.2078,930.8162,0.108262,-378.764015,-378.756576,-378.755632,-378.796698,25.929,-1440.896205944,-1448.671042454,-1456.375597956,-1347.403012525
gdb_56519,CC(N)(C#N)C(N)C#C,2.5877,1.2411,1.06097,5.3464,78.17,-0.2512,0.0155,0.2667,1191.0771,0.145696,-398.091094,-398.080711,-398.079767,-398.125723,38.301,-1729.679612798,-1739.161901297,-1749.23781331,-1608.171907583
gdb_6869,CC1(C)C(O)C1C#C,2.94594,1.63856,1.4576,1.0967,75.16,-0.242,0.0386,0.2806,971.115,0.150202,-347.762396,-347.753033,-347.752089,-347.79564,34.587,-1736.7459916471,-1746.8689668351,-1756.945506357,-1617.479121071
gdb_117749,CC(COC)(C=O)C=O,1.94827,1.22995,0.9534,2.1193,73.97,-0.2572,-0.0612,0.196,1330.2764,0.154249,-460.167834,-460.157043,-460.156099,-460.204663,36.456,-1813.9622291151,-1824.077046686,-1834.745954704,-1687.3058125551
gdb_34091,C#CC12CCC3C(O1)C23,3.50161,1.53259,1.31839,1.7875,77.36,-0.2317,0.0225,0.2542,990.2117,0.136343,-384.621221,-384.61405,-384.613106,-384.652516,29.286,-1744.6519775381,-1755.2625272191,-1764.745443227,-1628.4059352881
gdb_4902,Cc1cc(c[nH]1)CO,6.3055,1.16532,1.01295,3.0255,72.29,-0.1964,0.0426,0.239,1150.3475,0.142888,-363.899911,-363.891603,-363.890659,-363.933005,30.177,-1674.433720438,-1684.329537368,-1693.813080885,-1561.450097479
gdb_118973,COCC1(O)CCC1C,2.50348,1.04466,0.98536,2.0243,82.65,-0.2477,0.0796,0.3273,1401.5225,0.203974,-425.411317,-425.40104,-425.400096,-425.446398,38.323,-2102.7406158971,-2116.732811579,-2129.773703617,-1948.501413733
gdb_2054,C1CC(=O)CC=C1,4.46379,2.6302,1.80077,2.7361,62.18,-0.2363,-0.0119,0.2244,701.2872,0.126398,-308.555419,-308.549155,-308.548211,-308.58569,23.581,-1511.056732216,-1520.458072054,-1528.75625107,-1412.42235756
gdb_99100,CC1(CC1)NC(=O)CO,3.7333,0.86578,0.8428,4.1462,76.24,-0.2538,0.0199,0.2737,1466.8612,0.169162,-440.304188,-440.294246,-440.293301,-440.339721,36.354,-1887.2546528061,-1898.790778262,-1910.052054776,-1753.047420449
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_53117,CC#CC1C(C)OC1C,2.31939,1.11719,0.86911,1.7752,87.75,-0.243,0.0481,0.2911,1441.7101,0.179649,-387.063679,-387.05299,-387.052046,-387.102552,37.233,-2021.613114832,-2033.5702988271,-2045.425198855,-1883.3804122401
gdb_60448,CC(C)COCC(C)C,3.78622,0.59104,0.57721,0.7613,94.28,-0.2494,0.0853,0.3347,2157.1436,0.248793,-390.705202,-390.693026,-390.692081,-390.743558,43.611,-2423.146711297,-2439.502105873,-2454.914354422,-2244.476701236
gdb_51517,O=CNC1CC(=O)C=C1,4.77459,0.86711,0.79625,3.1885,74.69,-0.2467,-0.0585,0.1882,1383.6025,0.124817,-437.944098,-437.935865,-437.934921,-437.978407,29.615,-1661.980176824,-1671.034504185,-1679.924424188,-1553.746796995
gdb_52349,C(C=O)NCC#CC#N,8.24853,0.43833,0.4204,3.3001,81.9,-0.2652,-0.0567,0.2085,2362.8391,0.110599,-416.780659,-416.770984,-416.77004,-416.817104,31.981,-1547.4924147921,-1554.753321431,-1563.050245429,-1447.232791826
gdb_121062,COCC1CNC(=O)N1,3.13273,0.99878,0.85028,4.4784,72.66,-0.2439,0.0632,0.3071,1395.5717,0.160899,-456.383406,-456.374431,-456.373487,-456.417778,32.542,-1788.360489424,-1799.61423583,-1810.283143848,-1659.8020930851
gdb_613,OC1CC1C=O,7.11842,2.52096,2.1016,4.3878,47.84,-0.2437,-0.0148,0.2289,586.8932,0.095101,-306.355655,-306.349478,-306.348534,-306.385395,21.753,-1153.217842439,-1160.00686231,-1166.52668082,-1076.492317009
gdb_61415,CC(CC(N)=O)C(N)=O,3.22883,0.86267,0.79299,0.6067,72.13,-0.2413,0.0303,0.2716,1481.725,0.157042,-456.423133,-456.411938,-456.410993,-456.461654,38.193,-1813.2895394671,-1823.150215893,-1833.8184964021,-1687.3346779691
gdb_58513,CC(C)C1(O)CN2CC12,2.6696,1.2948,1.20227,2.4315,80.83,-0.2277,0.06,0.2877,1185.7944,0.192719,-404.302723,-404.293227,-404.292283,-404.336384,36.89,-2022.6685849701,-2036.262312437,-2048.71020847,-1874.171717665
gdb_118753,CCCC1(C)CC(O)C1,3.02533,0.81537,0.74298,1.5697,88.96,-0.2536,0.0742,0.3278,1681.849,0.22726,-389.490844,-389.480158,-389.479214,-389.526602,40.399,-2288.977756989,-2304.4910344871,-2318.717918535,-2122.0484403181
gdb_129521,c1[nH]nc(n1)NC(=O)N,5.20297,1.01325,0.85487,2.8889,65.48,-0.2283,0.0088,0.2372,1257.7277,0.103993,-466.246039,-466.238174,-466.23723,-466.279508,28.552,-1393.367419266,-1400.873681924,-1408.577609917,-1297.001489645
gdb_27811,CC1=CC(=N)OC(C)=N1,2.0248,1.81284,0.96791,2.2655,81.98,-0.2262,-0.0436,0.1826,1202.5692,0.135638,-418.067114,-418.058542,-418.057598,-418.10036,31.636,-1726.902885473,-1736.633040027,-1746.115956035,-1611.2648994441
gdb_99580,CCC(C#N)C(C)C=O,2.30136,1.11796,0.79341,5.2363,80.11,-0.2604,-0.0367,0.2236,1453.7496,0.167816,-403.180001,-403.16923,-403.168286,-403.217106,37.095,-1946.002045386,-1957.0185933901,-1968.280497413,-1813.037280849
gdb_129095,N=C1C=NON=C1C#N,3.13875,1.53711,1.03181,4.5568,68.7,-0.2925,-0.1071,0.1854,1021.9159,0.065689,-447.651128,-447.644088,-447.643144,-447.683061,25.5,-1169.344823739,-1174.703750599,-1180.628690577,-1092.379589871
gdb_87436,CC1NC11C2C3OC2C13,4.50447,1.18999,1.10138,2.0134,75.93,-0.2301,0.075,0.3051,1134.6632,0.147162,-401.818644,-401.811223,-401.810279,-401.85044,29.606,-1719.589895587,-1730.931493253,-1741.007405266,-1596.664647541
gdb_19233,CC1C2CN2C1C#N,3.0016,2.11405,1.58223,3.912,67.9,-0.256,0.0077,0.2637,845.1259,0.131158,-342.751413,-342.744038,-342.743094,-342.782957,27.496,-1569.321570375,-1578.914300458,-1587.80484797,-1461.9987061051
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_122231,C1CC1(CCCO)CO,2.55468,0.79262,0.6811,0.2948,82.6,-0.26,0.0727,0.3327,1732.2726,0.203906,-425.402629,-425.391705,-425.390761,-425.439776,39.226,-2097.2888177051,-2110.875015064,-2123.915907102,-1944.346049135
gdb_14516,CCC1(O)C2CC1O2,3.76733,1.76255,1.48827,1.7573,67.36,-0.2527,0.0766,0.3293,907.8261,0.153133,-384.872493,-384.864984,-384.864039,-384.904179,29.507,-1669.1569972571,-1680.442746622,-1690.518658635,-1548.656443987
gdb_91705,CC1OC2CC1C=CC2,2.4629,1.76372,1.56897,1.2834,82.42,-0.2348,0.0205,0.2554,998.6499,0.18553,-387.118385,-387.110892,-387.109947,-387.149846,31.056,-2055.941622186,-2069.904324945,-2081.758597464,-1913.057822886
gdb_113614,CCC1OC1C#CC=O,3.61867,0.67264,0.60193,3.1363,83.28,-0.2716,-0.0705,0.2011,1819.4556,0.132794,-421.783845,-421.774036,-421.773092,-421.820324,33.234,-1710.0241483911,-1718.9787018211,-1728.461617829,-1596.7750891251
gdb_36168,C#CCC12OC3C1CC23,3.69357,1.23148,1.14481,1.9703,77.41,-0.2335,0.0494,0.2829,1112.3624,0.134326,-384.560792,-384.553079,-384.552135,-384.593329,30.164,-1706.732236177,-1717.0026759801,-1726.485591988,-1591.265560105
gdb_46827,O=C1NCC2NC12C#C,2.65764,1.65798,1.18407,4.2661,72.89,-0.236,0.0052,0.2412,1023.5618,0.113476,-416.784996,-416.777236,-416.776292,-416.81718,29.685,-1550.213921325,-1558.676507699,-1566.973431697,-1447.28048251
gdb_89658,CC1CC2(CC12C)C#N,2.88127,1.25723,1.05808,4.546,85.29,-0.2598,0.0217,0.2815,1216.15,0.170492,-366.018068,-366.008917,-366.007973,-366.051573,34.63,-1981.0634832521,-1993.0972233451,-2004.359127368,-1846.0957099871
gdb_132230,FC1=CC(=N)NC(=O)N1,2.02216,1.83576,0.96223,1.3154,65.05,-0.235,-0.0218,0.2133,1090.9373,0.090802,-494.103521,-494.096273,-494.095329,-494.135454,27.53,-1368.251371541,-1375.256882017,-1382.367814005,-1278.054482899
gdb_86009,CC1CC(C)(C=O)C=C1,2.73041,1.13423,1.07343,2.7741,84.65,-0.2379,-0.017,0.2209,1276.8719,0.180953,-387.119816,-387.110272,-387.109327,-387.154608,35.475,-2056.8395875651,-2069.5152693651,-2081.369541884,-1916.0460207441
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_45204,O=C1OC2CC3CC12N3,3.53726,1.59152,1.35022,4.3228,68.38,-0.2586,-0.0082,0.2503,940.7217,0.127036,-437.830458,-437.824083,-437.823138,-437.861104,26.12,-1590.6700540641,-1600.890293147,-1609.779585641,-1480.138108768
gdb_53507,CC#CCC(C)N1CC1,2.59956,0.93915,0.72538,1.0959,91.38,-0.2284,0.0609,0.2892,1632.8817,0.191671,-367.163562,-367.15274,-367.151796,-367.201975,38.122,-2072.0196577841,-2084.7819358261,-2097.229831859,-1926.7607369191
gdb_101279,CCC(O)C1NC1C#N,2.29159,1.20265,0.87339,3.8493,76.5,-0.2703,0.0093,0.2796,1342.2,0.158504,-419.189198,-419.179451,-419.178507,-419.224817,35.122,-1803.169074315,-1813.939011282,-1824.6079193,-1675.649205371
gdb_102066,CNC(C=O)C(C)C#N,2.2106,1.20171,0.8524,3.3267,77.03,-0.2429,-0.0441,0.1988,1367.7753,0.157161,-419.21991,-419.209477,-419.208533,-419.256441,36.037,-1822.4411307231,-1832.780596516,-1843.449504534,-1695.493549987
gdb_61722,C(C=O)N=C(N)NC=O,7.1341,0.61965,0.57265,2.6106,72.54,-0.2409,-0.0244,0.2165,1795.7326,0.122355,-471.248754,-471.239032,-471.238088,-471.285208,33.161,-1555.603596126,-1563.722307568,-1572.612227571,-1448.100009264
gdb_335,CC(C=O)C#C,5.76079,2.56761,1.90777,2.3065,52.76,-0.2536,-0.0324,0.2213,632.3767,0.093434,-269.207716,-269.20074,-269.199796,-269.238596,23.743,-1197.060641251,-1203.34890894,-1209.86872745,-1121.306499753
gdb_29383,C#CCc1cc(co1)N,3.7993,0.99358,0.79225,1.5202,77.19,-0.1918,0.0258,0.2176,1378.9225,0.123629,-400.735873,-400.727152,-400.726208,-400.769843,32.454,-1667.9929680621,-1676.74169854,-1685.631618543,-1559.802886354
gdb_114215,OCC1CC2(CN2)C1O,2.81345,1.16621,1.00252,3.7862,74.81,-0.244,0.0616,0.3056,1250.4235,0.170855,-440.234942,-440.225866,-440.224921,-440.268919,34.474,-1843.8021645921,-1855.881712842,-1867.142989356,-1708.6185282311
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_96751,CN=C(C=O)OCC#C,3.99814,0.80265,0.674,1.3781,76.62,-0.2478,-0.0772,0.1706,1590.9628,0.119753,-437.845183,-437.835118,-437.834173,-437.881383,34.188,-1599.9101240891,-1607.814854962,-1616.704147456,-1492.863363779
gdb_46947,O=C1COC2CN3C2C13,2.79156,1.91733,1.414,2.467,67.81,-0.2454,-0.0396,0.2058,909.8583,0.126176,-437.846049,-437.839394,-437.838449,-437.877175,26.502,-1600.4535468831,-1610.4980834461,-1619.3873759401,-1490.222805907
gdb_11558,C1CC1NC(=O)CO,6.64198,0.93058,0.87831,4.3554,67.36,-0.2436,0.0215,0.2651,1312.6676,0.141273,-401.009279,-401.000546,-400.999601,-401.045929,30.666,-1606.387271987,-1616.015770083,-1625.498686091,-1495.3790473601
gdb_78462,CC1C2C1C1CC2C=C1,3.32447,1.43433,1.41011,0.1434,85.68,-0.2348,0.0202,0.255,1054.0235,0.185686,-349.941488,-349.934378,-349.933434,-349.97245,30.477,-2081.613015376,-2095.8166815911,-2107.671581619,-1938.672112757
gdb_21979,c1c(con1)N(=O)=O,5.5311,1.6508,1.27135,1.4566,52.18,-0.3077,-0.0983,0.2095,830.535,0.060817,-450.497687,-450.491756,-450.490812,-450.528391,20.741,-1001.106523294,-1006.272177382,-1011.604748864,-932.601365764
gdb_57965,CC(O)C(=O)NC1CC1,3.65325,0.87953,0.78596,4.1189,76.38,-0.2531,0.0182,0.2713,1508.7955,0.169638,-440.304048,-440.294148,-440.293204,-440.340001,35.955,-1887.1668015461,-1898.7292823801,-1909.991186403,-1753.223122969
gdb_121761,COCC(=O)NCCO,2.71526,0.84194,0.7499,2.8205,72.66,-0.241,0.0232,0.2642,1597.9212,0.169343,-477.434261,-477.423542,-477.422598,-477.471781,36.808,-1832.2007782,-1843.248701654,-1854.510605677,-1698.984382554
gdb_64029,CC1(C)NC=NC1C#C,2.30814,1.60118,1.21078,3.0916,81.34,-0.2265,0.0233,0.2498,1100.4601,0.158413,-382.052599,-382.043571,-382.042626,-382.08582,34.939,-1854.127825187,-1865.349568634,-1876.017849143,-1725.359213333
gdb_20835,CCc1ncnnn1,5.049,1.59066,1.33683,3.1366,64.55,-0.252,-0.0899,0.1621,910.0655,0.107629,-374.886784,-374.879608,-374.878664,-374.919741,24.914,-1357.059748526,-1364.9989923941,-1372.703547896,-1263.378302407
gdb_97392,CN=CNC1=NCCO1,6.18067,0.72701,0.6585,1.7625,82.19,-0.2224,0.0089,0.2314,1700.9641,0.148554,-435.292487,-435.283331,-435.282387,-435.327703,31.706,-1719.379680072,-1729.631294605,-1739.707206618,-1597.984298968
gdb_26462,CC1(Cc2n1ccc2)C,3.27537,1.36653,1.22834,2.3696,86.31,-0.1927,0.0591,0.2518,1117.9802,0.171562,-366.029842,-366.02142,-366.020476,-366.062888,32.931,-1988.451774218,-2000.9429683721,-2012.204872395,-1853.1959743221
gdb_88532,CC1OC1C12CC(C1)C2,3.32844,1.19378,1.08474,1.6994,83.36,-0.2555,0.0936,0.3491,1215.9078,0.182932,-387.022694,-387.014412,-387.013467,-387.056082,32.273,-1995.8946584671,-2009.362256625,-2021.216529144,-1854.22006901
gdb_98103,COC(=O)C(=O)N1CC1,3.84032,1.07345,0.86349,1.7716,68.53,-0.251,-0.0524,0.1986,1311.8712,0.122521,-475.037721,-475.028433,-475.027489,-475.073151,31.419,-1584.0535991681,-1592.445277025,-1601.335197028,-1476.267633256
gdb_50593,O=CC1CCC2OCC12,3.11416,1.26756,1.03765,1.6498,75.15,-0.2483,-0.0267,0.2215,1166.1361,0.16048,-423.030316,-423.022409,-423.021465,-423.063428,29.829,-1864.3442992161,-1876.2694802521,-1886.93838827,-1735.611455375
gdb_13953,N#CCC12CC1CO2,5.11389,1.42225,1.27716,2.7071,64.69,-0.251,0.0266,0.2776,942.4884,0.118914,-362.631887,-362.624728,-362.623783,-362.663752,26.387,-1506.588868136,-1515.428587419,-1523.725511417,-1406.204998388
gdb_97436,CN=COCC(C)C#N,5.35439,0.58811,0.54675,2.4728,82.06,-0.2632,0.0109,0.2742,1994.8265,0.156769,-419.218888,-419.208279,-419.207335,-419.256279,35.845,-1821.799816525,-1832.028840734,-1842.697748752,-1695.391893529
gdb_76805,CC1C(C)C23CC(C2)N13,2.63802,1.59956,1.31991,1.2574,87.93,-0.2021,0.0793,0.2813,1092.7153,0.193866,-367.080711,-367.072312,-367.071368,-367.113021,34.098,-2020.0299096251,-2034.3126419741,-2046.760538007,-1870.9413013331
gdb_60312,CC(C)COC(=O)C#N,3.70439,0.76505,0.66935,4.5269,75.18,-0.3145,-0.0674,0.2471,1666.2216,0.145072,-439.127909,-439.117769,-439.116825,-439.164336,34.904,-1776.9806137091,-1786.615386895,-1796.6912989081,-1656.70533617
gdb_25826,c1c([nH]c(n1)O)C(=O)N,4.31881,1.07007,0.86531,4.4553,67.74,-0.2214,-0.0206,0.2008,1231.9055,0.103152,-470.081202,-470.073378,-470.072434,-470.113736,29.392,-1450.8058280721,-1458.338446108,-1466.042374101,-1354.213367702
gdb_32385,CNc1cc(oc1)C#N,6.72914,0.85627,0.76461,6.0159,79.24,-0.2151,-0.0387,0.1764,1415.9218,0.113616,-416.837956,-416.82975,-416.828806,-416.87099,29.841,-1583.4467979651,-1591.629515325,-1599.926439323,-1481.0467418
gdb_106797,CC12CC1(CO)CCO2,2.47217,1.42117,1.08612,0.9586,78.04,-0.2281,0.0752,0.3033,1187.2201,0.182415,-424.217521,-424.20848,-424.207536,-424.250908,34.894,-1981.474501647,-1994.4651929651,-2006.320092993,-1839.543261009
gdb_31853,COc1cnc(cn1)O,5.17916,1.0591,0.88418,0.5599,73.21,-0.2192,-0.0445,0.1747,1244.9853,0.11384,-453.999454,-453.991729,-453.990785,-454.03188,28.665,-1548.1123936841,-1556.596315364,-1564.893239362,-1445.074788375
gdb_45306,O=C1CC2C=CCN2C1,3.88264,1.31776,1.07262,2.8267,77.11,-0.2077,-0.0186,0.1891,1108.5792,0.14933,-401.973149,-401.965783,-401.964839,-402.005467,28.683,-1816.543173632,-1827.919284293,-1837.995196306,-1693.945485284
gdb_93698,CC1OCC(CO1)(C)C,3.12983,1.18198,1.09705,1.4788,81.79,-0.2518,0.0786,0.3304,1262.0302,0.205153,-425.449103,-425.439614,-425.43867,-425.482497,37.034,-2126.4516709711,-2140.938343745,-2153.979235783,-1971.1538611241
gdb_54464,NC(=O)C12CC1C1NC21,3.47479,1.37006,1.13174,3.953,72.84,-0.2169,0.0201,0.237,1074.4119,0.136643,-417.953494,-417.945718,-417.944774,-417.985816,30.824,-1655.605312893,-1665.834964611,-1675.317880619,-1539.387508548
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_61615,CC1CC1CC(N)C#N,3.26312,0.81912,0.71276,4.9302,83.41,-0.2565,0.0273,0.2837,1615.7839,0.182392,-383.266208,-383.256095,-383.255151,-383.301726,36.93,-1987.8267752541,-2000.1447769241,-2011.999676952,-1847.1285898011
gdb_1699,CC1(CCN1)C#N,4.49069,2.17369,1.909,4.7968,61.06,-0.2479,0.0224,0.2702,724.2185,0.125766,-304.691568,-304.684578,-304.683634,-304.722247,25.754,-1435.6163452181,-1444.561486013,-1452.859665029,-1336.877804068
gdb_36695,N#CCCC1OC2CC12,5.13701,0.75996,0.73596,4.8945,76.3,-0.2506,0.0377,0.2883,1531.7529,0.147664,-401.920465,-401.912094,-401.91115,-401.954359,30.925,-1783.483489476,-1794.2289535921,-1804.304865605,-1661.874755312
gdb_79482,CC1N2C3CC2C13C#C,2.28967,1.84571,1.21015,1.2344,83.25,-0.2402,0.0315,0.2717,1062.7264,0.146705,-364.685361,-364.677403,-364.676459,-364.717537,31.431,-1772.629466303,-1783.6347191451,-1793.710631158,-1650.198695349
gdb_33836,N#CC12CC1C1(CC1)O2,4.06479,1.18308,1.05688,4.6681,75.78,-0.2536,-0.0052,0.2484,1138.431,0.123554,-400.697879,-400.690242,-400.689297,-400.730003,29.628,-1644.151391116,-1653.5803413501,-1662.469633844,-1534.802927794
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_43448,N=C1NC(=O)C2(CC2)O1,2.91238,1.58128,1.11588,0.9362,69.75,-0.2555,-0.0126,0.2429,1048.1769,0.113605,-453.98906,-453.9816,-453.980656,-454.021115,28.617,-1541.590065138,-1550.240276703,-1558.537200701,-1438.31965399
gdb_11346,[NH3+]CC1=CC(=O)O[CH-]1,5.20685,1.27087,1.0858,4.8043,63.43,-0.2389,-0.0104,0.2285,1055.5668,0.119639,-399.834967,-399.827503,-399.826559,-399.867064,27.285,-1497.3475430931,-1505.9952446221,-1514.292796129,-1396.8532317611
gdb_21458,c1conc1NC=N,5.99294,1.45434,1.17033,2.2797,63.11,-0.2316,-0.0117,0.2198,941.8885,0.097733,-394.776004,-394.769362,-394.768418,-394.807251,24.297,-1299.815240001,-1307.201020931,-1314.312580428,-1211.798317625
gdb_70105,OC12CC1C=CC21CO1,2.58257,1.92033,1.35979,1.6604,73.76,-0.2309,-0.0059,0.225,957.7509,0.135968,-421.795974,-421.788581,-421.787637,-421.82733,30.104,-1717.6352050521,-1728.1058202261,-1737.588736234,-1601.171417179
gdb_131540,OC1CNC2=C1C=NO2,3.1162,1.57867,1.11036,3.0886,67.69,-0.2163,0.0031,0.2193,1027.1832,0.114918,-453.922251,-453.915022,-453.914078,-453.954476,27.514,-1499.6668163571,-1508.461982501,-1516.758906499,-1396.5030817391
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_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_123241,C(CO)COCCC=O,11.2069,0.38402,0.37869,3.7088,78.42,-0.2539,-0.0255,0.2284,2750.189,0.178744,-461.353175,-461.341835,-461.340891,-461.39215,37.349,-1929.9227547701,-1941.470175388,-1953.3250754161,-1791.2420107521
gdb_121976,OCCCC(O)CC#N,6.20153,0.52533,0.50304,5.9983,76.98,-0.2727,0.0285,0.3012,2109.7455,0.168581,-440.293194,-440.282323,-440.281379,-440.330359,37.551,-1880.3558188601,-1891.308988455,-1902.570892478,-1747.172681191
gdb_94558,CC1OCC1C1(C)CC1,2.42541,1.39263,1.13314,1.7222,84.68,-0.24,0.0835,0.3235,1213.9207,0.205088,-388.263248,-388.253741,-388.252797,-388.297531,36.418,-2146.501838539,-2160.97784366,-2174.018735698,-1992.017907865
gdb_59056,CC(C)C1C(C)C1(C)O,1.98863,1.24113,0.98689,1.431,89.42,-0.2378,0.0717,0.3095,1400.7605,0.225538,-389.489872,-389.478426,-389.477482,-389.525704,42.804,-2288.3678182411,-2303.4041888991,-2317.631072947,-2121.4849372361
gdb_100243,CCC(C)(CC#N)C=O,2.60931,1.11412,0.96507,5.3196,79.19,-0.2644,-0.0395,0.2248,1313.7844,0.167746,-403.181519,-403.170937,-403.169992,-403.217578,37.349,-1946.954604048,-1958.0897512531,-1969.351027767,-1813.3334650971
gdb_83491,CC1C2OCC1C(=N)O2,2.98665,1.52951,1.4606,2.5906,71.81,-0.2614,0.0253,0.2867,987.9891,0.150212,-439.110462,-439.103173,-439.102228,-439.141984,29.002,-1766.0324641861,-1777.4562655311,-1787.531550035,-1642.679255002
gdb_8020,CC12CNC1C(=O)O2,3.37141,2.13202,1.58743,5.1998,60.75,-0.2383,0.0028,0.2411,819.0905,0.119033,-399.79434,-399.787329,-399.786385,-399.825415,26.462,-1471.85373495,-1480.7856980561,-1489.083249563,-1370.7181094201
gdb_19744,C1OC2C3C=CC2C13,5.02122,2.09,2.0895,1.2304,68.06,-0.2222,0.0111,0.2334,712.5337,0.133523,-346.570484,-346.56511,-346.564166,-346.599531,23.113,-1616.6621043531,-1627.511107454,-1636.401654966,-1508.132540276
gdb_129002,[N-]1[NH+]=CC=C2C=CN=C12,3.96247,1.73829,1.20825,5.1213,81.32,-0.2095,-0.058,0.1515,938.092,0.106236,-395.770519,-395.764673,-395.763729,-395.800557,23.981,-1529.201154951,-1537.9762408071,-1545.6801688,-1431.554479461
gdb_91963,OC1CC2NC2C11CN1,2.48322,1.70716,1.41988,1.9645,74.64,-0.2346,0.0668,0.3014,998.4442,0.16212,-419.163638,-419.156183,-419.155239,-419.195217,30.562,-1787.129944275,-1799.3381318701,-1810.007039888,-1657.074938971
gdb_42701,O=C1C2C3OC4C3C1C24,4.32062,1.64066,1.51919,2.2349,67.36,-0.2426,-0.0117,0.2309,853.7079,0.1151,-420.58019,-420.574588,-420.573644,-420.610105,23.663,-1582.5714229101,-1592.3888012151,-1600.685725213,-1478.57435634
gdb_53116,CC#CC1C(C)CC1O,2.03067,1.2342,0.87369,1.811,87.62,-0.2422,0.0464,0.2886,1421.7138,0.180672,-387.063926,-387.053597,-387.052653,-387.100153,37.292,-2021.768109555,-2033.9511967901,-2045.806096818,-1881.8750181491
gdb_5612,Cc1c[nH]cc1CO,3.14715,1.78002,1.15322,0.3657,70.99,-0.1938,0.058,0.2518,1015.7961,0.14248,-363.895693,-363.887232,-363.886288,-363.92914,30.504,-1671.786887476,-1681.586695529,-1691.070239046,-1559.024775194
gdb_109238,CC12CN1CC=C2CO,2.65004,1.36774,1.03926,2.3278,80.94,-0.2119,0.0243,0.2362,1205.5352,0.170483,-403.127208,-403.118242,-403.117298,-403.160676,34.025,-1912.873962749,-1925.0231644981,-1936.285068521,-1777.6269479791
gdb_233,CC#CC(C)C,7.4644,1.70877,1.47982,0.1156,65.24,-0.2404,0.0633,0.3036,861.2875,0.140828,-234.486176,-234.478004,-234.477059,-234.519337,27.581,-1507.787410326,-1516.880015736,-1525.771190757,-1406.978716985
gdb_107407,CCC12CC1CC(C)O2,2.76135,1.24592,1.00177,1.2643,85.81,-0.2293,0.0826,0.3119,1317.397,0.205504,-388.29735,-388.288018,-388.287074,-388.331354,36.058,-2167.9011504571,-2182.4869696531,-2195.527861691,-2013.242144772
gdb_5550,COc1c(cco1)O,3.23944,2.00984,1.30694,1.6221,60.43,-0.1937,0.0261,0.2198,898.1374,0.106648,-419.681377,-419.673802,-419.672858,-419.713532,27.309,-1413.2393742781,-1420.9288695641,-1428.6334250661,-1319.519022601
gdb_93460,CN1CCC(=N)NC1=O,3.00733,1.39245,0.98366,2.2555,76.42,-0.2463,0.004,0.2503,1180.8308,0.15024,-435.334116,-435.325608,-435.324664,-435.367513,31.427,-1745.502252233,-1756.160492598,-1766.236404611,-1622.965432258
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_32171,c1cc(cc(c1)O)CO,2.77004,1.23768,0.87345,0.7114,78.95,-0.2202,-0.0036,0.2166,1276.6018,0.137398,-421.890703,-421.882595,-421.881651,-421.92365,31.16,-1777.078505113,-1787.1004513521,-1796.58336736,-1661.613084059
gdb_28884,Cc1c(ncnc1N)N,2.39842,1.84036,1.05062,3.7472,79.46,-0.2177,0.0041,0.2218,1099.0639,0.139009,-414.27103,-414.262709,-414.261765,-414.303483,32.259,-1693.986900878,-1703.873932682,-1713.35684869,-1577.4911100461
gdb_133608,C1CCC(C1)C(F)(F)F,2.9212,1.21137,1.07883,2.1757,63.72,-0.3295,0.0742,0.4037,1150.7833,0.146035,-533.487363,-533.479169,-533.478225,-533.521102,30.72,-1724.447442756,-1735.303348456,-1745.379260469,-1602.7991755251
gdb_79436,CC1C2C3CN2C1C3=O,2.50826,2.04537,1.47038,2.1853,74.75,-0.2212,-0.0151,0.2062,939.5754,0.149435,-401.910519,-401.903448,-401.902504,-401.941774,28.469,-1777.2422849621,-1788.8035107781,-1798.879422791,-1653.9775545471
gdb_29611,c1c(c(c[nH]1)OC=O)N,3.22885,1.15245,0.88411,5.0801,69.74,-0.1939,0.0077,0.2016,1239.92,0.112966,-453.986078,-453.977472,-453.976528,-454.020186,31.016,-1539.7188333,-1547.649919551,-1555.946843549,-1437.736698129
gdb_111323,CCC1C2CC2C11CC1,2.3599,1.40704,1.05728,0.2509,89.76,-0.2404,0.0904,0.3308,1264.7292,0.205893,-351.115909,-351.106972,-351.106028,-351.149364,35.28,-2190.721142751,-2205.5554555111,-2218.596347549,-2035.9736582971
gdb_87939,OC1CC11CCC(=O)N1,3.53086,1.11038,1.00404,4.6216,73.48,-0.2303,0.0371,0.2674,1212.2375,0.147972,-439.112324,-439.103909,-439.102965,-439.145468,32.3,-1767.2008859441,-1777.9181121551,-1787.994024168,-1644.865496358
gdb_15859,CC1NC(=O)C1C=O,2.83914,1.98684,1.30543,3.3213,63.09,-0.2545,-0.0324,0.222,915.8288,0.117399,-399.830535,-399.822444,-399.8215,-399.863781,28.365,-1494.566423205,-1502.820676591,-1511.118228098,-1394.793119714
gdb_72754,CC12CC(=O)C=C1CO2,3.19745,1.41659,1.17699,2.9091,75.88,-0.2423,-0.0531,0.1892,1062.6963,0.13554,-421.821698,-421.813978,-421.813034,-421.853745,30.056,-1733.7772465681,-1744.0426662991,-1753.5255823071,-1617.747067414
gdb_92161,CC12C3CN(CC1O)C23,2.25735,2.02965,1.51209,1.411,77.7,-0.2101,0.0728,0.2829,974.9192,0.172451,-403.105028,-403.097226,-403.096281,-403.136695,31.685,-1898.955813129,-1911.835435354,-1923.096711868,-1762.57865465
gdb_2205,CC1CC(C)C1O,3.12009,2.54906,1.95743,1.4024,66.36,-0.2489,0.0614,0.3103,776.9339,0.171064,-310.912788,-310.904742,-310.903798,-310.944517,30.163,-1734.623756209,-1746.461085985,-1757.131249021,-1610.1623661311
gdb_115439,OCC1COC(C1)C#C,4.5051,0.8989,0.85413,1.9712,76.99,-0.2555,0.037,0.2925,1381.5029,0.158683,-422.986797,-422.977589,-422.976644,-423.021671,33.873,-1837.0357350451,-1848.1445268721,-1858.812807381,-1709.408562062
gdb_58392,CC(C)C(OC=O)C#N,2.08366,1.19153,0.79728,4.4571,74.43,-0.2983,-0.0195,0.2788,1412.6738,0.144499,-439.122239,-439.11205,-439.111106,-439.158366,35.135,-1773.4226376791,-1783.026662924,-1793.1025749371,-1652.95910744
gdb_120031,CCCC1C(C)OC1C,2.29165,1.02215,0.80452,1.6484,89.16,-0.237,0.0791,0.3161,1575.4664,0.2273,-389.491674,-389.48084,-389.479896,-389.528399,39.609,-2289.4985894591,-2304.9189956251,-2319.145879673,-2123.176073991
gdb_105256,CCC1(CN1C)C1CC1,1.80708,1.52399,1.05886,1.2085,89.84,-0.2209,0.09,0.3109,1312.9458,0.216214,-368.373467,-368.363275,-368.36233,-368.408751,38.362,-2203.394314515,-2218.329028715,-2231.962289249,-2042.800956217
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_51563,O=CCC1CC1C1CC1,3.92886,0.73491,0.66186,2.9367,85.19,-0.2411,-0.018,0.2231,1709.0219,0.181102,-387.070744,-387.061218,-387.060274,-387.106679,34.591,-2026.046465917,-2038.7334428791,-2050.588342907,-1885.9701418831
gdb_65991,CC1(NCC1=O)C1CC1,2.60979,1.28563,1.17143,2.5168,79.58,-0.2344,-0.0206,0.2138,1175.2385,0.169961,-403.1288,-403.119678,-403.118734,-403.162947,34.268,-1913.872957077,-1925.9242674221,-1937.186171445,-1779.052020918
gdb_2265,CC1CC2CC12C,3.48309,2.66239,2.04795,0.3243,71.11,-0.2419,0.0882,0.3301,754.1789,0.171696,-273.765782,-273.758453,-273.757509,-273.796444,28.518,-1779.052020918,-1791.339902156,-1802.010065192,-1654.177102409
gdb_65792,OC1(CC=CC1)C1CO1,3.69344,1.17886,1.11212,2.4869,76.0,-0.2508,0.0153,0.2661,1156.4568,0.158802,-423.008921,-423.00057,-422.999626,-423.041988,32.296,-1850.9187441611,-1862.5653112011,-1873.234219219,-1722.157662415
gdb_8011,CC1OC(C)C(C)O1,3.11383,1.77804,1.3551,1.0565,71.29,-0.2486,0.0883,0.3368,1002.3124,0.175998,-386.162313,-386.153602,-386.152657,-386.195467,32.39,-1850.679035723,-1862.987624758,-1874.249528781,-1717.728703893
gdb_3531,CN1C2C3NC2C13,7.39616,2.39056,2.31828,1.4135,60.86,-0.2147,0.068,0.2828,624.8847,0.126111,-304.567859,-304.56226,-304.561316,-304.59684,22.289,-1357.987834337,-1367.805840151,-1376.104019167,-1258.183782905
gdb_112163,COC1OC(=O)C(C)=C1,3.38658,1.15504,0.91278,3.6043,72.3,-0.2691,-0.0437,0.2254,1282.1774,0.134667,-459.012891,-459.00395,-459.003006,-459.047015,31.653,-1717.0767220421,-1726.575325775,-1736.0582417831,-1602.093855409
gdb_437,N=C1CN=CN1,8.5241,3.71634,2.63002,3.4388,48.64,-0.2323,-0.0049,0.2275,470.3702,0.08707,-281.491976,-281.486859,-281.485915,-281.520391,18.459,-1065.957068408,-1072.522067566,-1078.448890071,-994.673301026
gdb_33810,C#CC12CC1(CN2)C#N,2.26141,1.58172,1.13873,4.24,79.39,-0.2501,-0.0161,0.234,1080.6066,0.112382,-379.604871,-379.596861,-379.595917,-379.637437,30.425,-1573.8597154631,-1582.1660520961,-1590.462976094,-1471.4220087581
gdb_101478,CCC(O)C1CCCC1,3.18472,0.91487,0.77176,1.4426,88.78,-0.2587,0.0729,0.3316,1594.1417,0.229692,-389.514903,-389.504758,-389.503814,-389.550564,38.259,-2304.0749960201,-2319.927755887,-2334.154639935,-2137.084810976
gdb_56903,CC(C#C)N1CC1(C)C,2.25513,1.26633,1.001,1.2157,88.84,-0.2265,0.0491,0.2756,1324.4151,0.190274,-367.157445,-367.146823,-367.145879,-367.192571,39.833,-2068.181185231,-2081.068965073,-2093.516861106,-1920.859642283
gdb_47615,O=C1OCOC2CNC12,2.53183,1.91458,1.19934,4.4367,64.5,-0.2377,-0.0016,0.2362,991.1418,0.1265,-475.021198,-475.014016,-475.013072,-475.053233,27.142,-1573.6852679611,-1583.3984797721,-1592.2883997751,-1463.768908994
gdb_9628,CCC1(C)OC1C=O,2.98067,1.64034,1.25279,3.2694,69.75,-0.2563,-0.0407,0.2156,1025.8166,0.150583,-384.937319,-384.928272,-384.927328,-384.97107,32.151,-1709.8358956911,-1720.156536214,-1730.233075736,-1590.631148506
gdb_81165,CC1C2CC1(OC2)C=O,2.49446,1.66924,1.25413,2.7363,75.52,-0.2464,-0.034,0.2125,1053.1079,0.158821,-423.012316,-423.004033,-423.003089,-423.045385,31.514,-1853.0491372161,-1864.7383748681,-1875.407282886,-1724.2893104881
gdb_83537,CC1C2COC1C2(C)C,2.66355,1.57869,1.26223,1.5648,84.98,-0.2343,0.0868,0.3211,1126.0936,0.206215,-388.27474,-388.265845,-388.264901,-388.307402,35.73,-2153.7131719671,-2168.5732125961,-2181.614104634,-1998.2120492041
gdb_132500,Cc1cc(ncc1O)F,3.10978,1.32339,0.93375,4.5433,71.04,-0.228,-0.0273,0.2007,1157.6863,0.112355,-461.980961,-461.973104,-461.972159,-462.013237,29.669,-1588.552211189,-1596.95392919,-1605.250225679,-1485.8158102001
gdb_112406,OCC1OC(=N)NC1=O,2.28388,1.49766,0.9507,1.2073,64.59,-0.2691,-0.0165,0.2525,1165.7617,0.113537,-491.136034,-491.127918,-491.126974,-491.169345,29.668,-1497.141720141,-1505.379658293,-1513.676582291,-1394.4034366251
gdb_16078,OCC12CCC1C2O,3.13215,1.67846,1.41641,2.5876,67.77,-0.2453,0.0707,0.316,949.586,0.153639,-384.899029,-384.890899,-384.889955,-384.931432,30.621,-1685.808576081,-1696.704642357,-1706.781181879,-1565.757946764
gdb_16138,O=CC12NC1CC=C2,4.14084,1.80505,1.46975,2.8429,68.07,-0.2477,-0.0305,0.2172,852.6567,0.119658,-362.654347,-362.647719,-362.646775,-362.685107,25.471,-1520.682720276,-1529.855646838,-1538.153198345,-1419.6054530831
gdb_87537,CC1NC11C2CN2C1=O,2.72214,1.51617,1.16395,3.4825,73.87,-0.2491,-0.0214,0.2277,1082.0693,0.135796,-417.960608,-417.95251,-417.951565,-417.993325,30.398,-1660.069411919,-1670.0970057391,-1679.579294238,-1544.0994736291
gdb_48817,O=CC12CN1CC=CC2,3.09786,1.40381,1.13777,3.0038,77.75,-0.2384,-0.0233,0.215,1095.3607,0.148246,-401.943111,-401.935273,-401.934329,-401.975548,30.18,-1797.69405829,-1808.7739847031,-1818.849896716,-1675.1710435131
gdb_46943,O=C1CNC2CC3C2N13,2.6028,2.09172,1.55145,4.2274,71.08,-0.2311,-0.0067,0.2243,888.2595,0.13909,-417.980999,-417.974298,-417.973354,-418.011967,27.19,-1672.864947938,-1683.769171831,-1693.252087839,-1555.7974964071
gdb_15375,OCC1CC1OC=O,3.30912,1.34327,1.05097,3.8707,62.15,-0.2695,-0.0066,0.2629,1098.3887,0.129062,-420.872577,-420.864182,-420.863237,-420.906495,29.286,-1532.876475164,-1541.828518558,-1550.718438561,-1426.891460082
gdb_107374,OCC12CC1NC(=O)C2,3.37943,1.16575,0.97872,4.4217,72.27,-0.2374,0.0285,0.2659,1206.8158,0.148465,-439.110223,-439.101885,-439.100941,-439.143333,31.811,-1765.8824895351,-1776.6480339391,-1786.723945952,-1643.5257646431
gdb_29728,Cc1cnc(n1C)C#N,3.3655,1.33954,0.96982,6.2638,80.9,-0.2364,-0.0333,0.2032,1166.8362,0.125283,-396.991235,-396.982573,-396.981629,-397.024843,30.579,-1667.359811481,-1676.144937481,-1685.034857484,-1558.582381349
gdb_125428,Cc1nc(no1)C2CC2,5.64567,0.96162,0.88324,1.2875,75.75,-0.2586,-0.0162,0.2424,1338.3997,0.136283,-418.013504,-418.005166,-418.004222,-418.0482,29.728,-1693.262127983,-1703.139119643,-1712.622035651,-1578.534030004
gdb_83051,CC1C2CC=CC12C#C,2.57212,1.4641,1.21266,1.07,88.19,-0.2224,0.0126,0.235,1117.8764,0.158665,-348.724142,-348.715646,-348.714701,-348.756729,33.493,-1945.569064176,-1957.1258974291,-1967.794177938,-1817.0188254541
gdb_103733,CCC1(C)CC1(C)C=O,2.57037,1.19199,0.95358,2.7635,87.72,-0.2446,-0.0214,0.2232,1349.0111,0.202685,-388.303314,-388.292572,-388.291628,-388.338751,39.614,-2171.6436141331,-2185.3446456391,-2198.385537677,-2017.8838288451
gdb_8802,CNC(=N)C(=O)CO,5.0638,1.14573,0.94532,1.6307,64.45,-0.2373,-0.0705,0.1667,1190.4235,0.128718,-417.073709,-417.064301,-417.063356,-417.109169,31.835,-1498.213505513,-1506.529254781,-1515.419174784,-1392.835919143
gdb_31187,c1[nH]c(c(n1)C=O)CO,2.78103,1.25916,0.87731,7.3615,71.74,-0.2373,-0.0355,0.2017,1233.3177,0.113326,-453.98546,-453.977155,-453.976211,-454.01913,29.364,-1539.3310327381,-1547.450999198,-1555.747923196,-1437.0740486251
gdb_25446,C#Cc1ccn(c1)C=O,6.68371,0.89479,0.78914,1.6102,83.63,-0.2283,-0.0501,0.1783,1342.2387,0.100945,-399.575378,-399.567638,-399.566694,-399.607739,28.941,-1567.623531021,-1575.21074234,-1582.914670333,-1471.794749104
gdb_21089,CN1N=CN=CC1=N,3.51568,2.41764,1.44537,0.1078,68.98,-0.2214,-0.0722,0.1492,813.0902,0.109425,-374.904515,-374.897752,-374.896807,-374.935502,24.988,-1368.186110605,-1376.38451569,-1384.088443683,-1273.268471756
gdb_57063,CC1OCC1C(N)C#N,2.21842,1.3336,1.15359,3.5,75.02,-0.2528,0.019,0.2719,1178.0066,0.159184,-419.191135,-419.181578,-419.180634,-419.226323,34.211,-1804.384559248,-1815.2737229251,-1825.942630943,-1676.5942339251
gdb_29598,c1c(c(c[nH]1)O)CC#N,3.18093,1.17144,0.86064,5.4038,71.36,-0.2049,0.0348,0.2397,1245.5038,0.113329,-416.852502,-416.843992,-416.843048,-416.886619,30.909,-1592.5745438791,-1600.5664985031,-1608.863422501,-1490.854079961
gdb_131613,OCC(O)C1=NNC=C1,4.12663,0.97629,0.86375,4.8427,70.21,-0.2425,0.0083,0.2508,1316.2558,0.137703,-455.157296,-455.148844,-455.1479,-455.191165,31.312,-1646.817049348,-1656.621877473,-1666.104793481,-1531.313977754
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_12774,CC12CC1CC2CO,3.4191,1.48997,1.26906,1.2424,75.01,-0.2424,0.079,0.3214,1046.2499,0.176695,-348.974087,-348.965601,-348.964657,-349.006786,32.128,-1869.241379452,-1881.6917855211,-1892.954317053,-1736.261554699
gdb_103954,CC1(CO)CC2C(O)C12,3.24345,1.16149,1.04579,1.5376,77.86,-0.2483,0.0605,0.3088,1220.6192,0.181576,-424.186327,-424.177059,-424.176115,-424.219649,36.148,-1961.8999859011,-1974.748232676,-1986.603132704,-1819.927957178
gdb_104798,OCC1(CO)CC2NC12,2.66471,1.34648,1.11626,2.5256,74.67,-0.2319,0.0613,0.2931,1153.3836,0.171216,-440.224793,-440.215932,-440.214988,-440.258071,34.196,-1837.4335757511,-1849.6480384361,-1860.909942459,-1701.811310599
gdb_92067,CN1CC2CC2OC1=O,3.01178,1.55793,1.10347,4.7633,72.24,-0.2414,0.0503,0.2917,1094.0338,0.148987,-439.112149,-439.104006,-439.103062,-439.145208,30.287,-1767.091071869,-1777.9789805281,-1788.054892541,-1644.7023440181
gdb_38524,C1C2OCC=C3CN1C23,3.04338,1.9874,1.45778,1.1082,76.56,-0.2211,-0.0013,0.2198,909.6422,0.150451,-401.879135,-401.872547,-401.871603,-401.909841,27.299,-1757.5485425061,-1769.412855169,-1779.488767182,-1633.93930965
gdb_116418,COC1OCCOC1=O,2.21267,1.65074,1.20016,4.2495,65.14,-0.2638,-0.0008,0.263,1079.1091,0.135888,-496.116185,-496.107626,-496.106682,-496.14989,30.452,-1645.2187839251,-1654.9564685871,-1664.439384595,-1529.7169673491
gdb_2921,CCC1=CCCC1,5.53463,1.71623,1.46982,0.2141,73.74,-0.2239,0.0351,0.259,906.8307,0.172856,-273.809498,-273.80199,-273.801046,-273.841287,27.74,-1806.484204362,-1818.659761489,-1829.329924525,-1682.3164884961
gdb_96932,CN=C1OC2C(O)C12O,2.52885,1.38132,1.12275,0.8586,68.43,-0.2408,0.0117,0.2525,1131.1322,0.121734,-474.966792,-474.957831,-474.956887,-475.00047,32.614,-1539.545013307,-1548.1418866071,-1557.03180661,-1430.6596516271
gdb_51557,O=COC1CC11CCC1,2.90833,1.07968,0.90819,4.0071,77.25,-0.2688,0.0024,0.2711,1323.3032,0.158036,-423.018358,-423.009485,-423.008541,-423.05313,32.172,-1856.840546594,-1868.159553936,-1878.828461954,-1729.149367693
gdb_35494,N#CC1OC2CN3C2C13,3.35143,1.57308,1.49538,4.1636,67.12,-0.2572,0.0094,0.2666,905.5735,0.11479,-416.759403,-416.752856,-416.751911,-416.790445,25.713,-1534.1540834881,-1543.377838279,-1551.674134768,-1430.504029395
gdb_123632,C1C2NC1C1=NNN=C21,4.21992,1.62745,1.41954,0.205,70.45,-0.2289,-0.0029,0.226,891.4799,0.118028,-412.92451,-412.918556,-412.917612,-412.954699,24.246,-1476.885102112,-1486.4803422311,-1494.777266229,-1372.339592676
gdb_93016,OC1CC=CC2(CO2)C1,2.856,1.31919,0.99415,2.9356,78.04,-0.2429,0.0078,0.2507,1198.7026,0.159825,-423.020187,-423.012078,-423.011134,-423.052653,32.023,-1857.9882605551,-1869.786684773,-1880.455592791,-1728.8500459001
gdb_36193,C#CCC12CCC1CC2,3.19228,1.16057,1.02363,0.6731,87.41,-0.2527,0.0513,0.3039,1254.3118,0.182019,-349.899137,-349.890209,-349.889265,-349.933837,34.194,-2055.037381717,-2068.1002365701,-2079.955136598,-1914.44210774
gdb_26772,Cc1c(nc([nH]1)C#N)N,3.60918,1.1342,0.86904,5.9612,80.7,-0.2074,-0.033,0.1744,1262.0492,0.114179,-413.048482,-413.039865,-413.038921,-413.081815,31.072,-1554.67864786,-1562.6028315121,-1570.89975551,-1452.1060267201
gdb_1626,CC(C)C(O)C=O,4.17995,1.883,1.39482,2.2998,61.24,-0.2706,-0.0384,0.2321,879.1915,0.145817,-346.869712,-346.861372,-346.860428,-346.902289,29.878,-1571.259945676,-1581.1350548091,-1590.619225835,-1460.44562133
gdb_88559,CN1CC1C12CC1OC2,3.49637,1.14216,1.07131,1.401,78.99,-0.2213,0.0715,0.2929,1206.1999,0.170649,-403.061975,-403.053543,-403.052598,-403.095298,32.305,-1871.9396681521,-1884.4239597071,-1895.685236221,-1736.6016645771
gdb_129503,NC(=O)N1N=COC1=N,2.97549,1.64071,1.05775,4.9874,62.67,-0.2373,-0.0195,0.2178,1026.0062,0.089752,-486.102182,-486.094255,-486.093311,-486.1353,28.384,-1315.366795548,-1321.945599904,-1329.056531892,-1225.518174401
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_29834,Cc1cc(cn1C)C#N,3.87257,1.06188,0.84215,7.0646,84.76,-0.222,-0.0001,0.2218,1331.6856,0.136796,-380.937148,-380.928275,-380.927331,-380.970993,31.896,-1782.023903542,-1791.565805396,-1801.048721404,-1667.0178190761
gdb_108397,OCC12CCN1C2C#C,2.53057,1.31936,1.08365,1.2958,78.42,-0.2347,0.0251,0.2598,1172.9635,0.146412,-401.859571,-401.850707,-401.849763,-401.893235,33.406,-1745.2719564301,-1755.7080586091,-1765.783970622,-1623.5188951961
gdb_106396,OCC12CC(O1)C1CC21,3.40149,1.44623,1.27773,2.1157,73.81,-0.2592,0.0779,0.337,1037.5672,0.160718,-422.977123,-422.969782,-422.968838,-423.008668,30.262,-1830.9652129791,-1843.245564109,-1853.914472127,-1701.249062535
gdb_71109,CC12CC3C(N3C1)C2=O,2.54745,2.00933,1.56338,2.4637,73.89,-0.2375,-0.0203,0.2172,917.9558,0.149705,-401.96461,-401.957431,-401.956487,-401.995894,28.875,-1811.184874281,-1822.678329125,-1832.754241138,-1687.9383416271
gdb_16547,OC1C2OCC2C1=O,2.8908,2.4403,1.64477,3.0998,57.12,-0.2387,-0.0409,0.1978,778.7631,0.107007,-419.644029,-419.637259,-419.636315,-419.675237,25.154,-1389.8031681461,-1397.997808177,-1405.7023636791,-1295.488565446
gdb_42275,O=C(C#N)C1CC2OC12,2.73897,1.46073,1.19345,5.0462,66.34,-0.2774,-0.0884,0.189,1026.7703,0.099777,-436.654168,-436.646332,-436.645388,-436.68761,27.942,-1480.3891123681,-1487.915455314,-1495.619383307,-1384.982644008
gdb_23333,ON=C1C2OC1C2C#C,2.26185,1.54504,1.06296,1.3782,71.8,-0.2517,0.0018,0.2535,1101.308,0.098205,-436.511787,-436.503811,-436.502867,-436.544485,30.111,-1391.0437534391,-1398.482245125,-1406.186173118,-1295.170418383
gdb_73018,OC12COC1C21CCO1,2.90317,1.54038,1.22942,2.3577,68.4,-0.2196,0.0451,0.2647,1034.5773,0.135185,-458.878179,-458.870328,-458.869384,-458.910655,29.954,-1632.5437296341,-1642.726318177,-1652.209234185,-1516.5267281691
gdb_104249,CCC1(C)CNC1C#N,2.14542,1.29188,1.09724,4.553,82.82,-0.2488,0.0156,0.2644,1252.0834,0.182329,-383.268937,-383.259248,-383.258304,-383.303233,36.083,-1989.539247315,-2002.1233128011,-2013.978212829,-1848.074245864
gdb_104591,CCC1(CC1)OC(=O)N,2.27266,1.27491,1.06535,2.1998,75.22,-0.2598,0.0564,0.3162,1255.0401,0.169259,-440.323709,-440.313799,-440.312855,-440.358752,36.637,-1899.5042559951,-1911.0604617391,-1922.3223657621,-1764.989544228
gdb_98701,CCC(=O)C1OC1C#C,2.77588,1.08001,0.91084,3.4339,75.56,-0.2501,-0.0316,0.2186,1334.9253,0.131732,-421.782667,-421.772961,-421.772017,-421.818374,34.144,-1709.2849427891,-1718.304129646,-1727.787045654,-1595.551446575
gdb_121226,CCC1COC1CCO,2.94447,0.80172,0.67693,1.0077,82.42,-0.2423,0.0778,0.3201,1733.0273,0.204481,-425.406223,-425.395584,-425.39464,-425.443491,37.494,-2099.5440850511,-2113.309122475,-2126.350014513,-1946.67724507
gdb_112826,COC1CN(C)C1CO,2.38985,1.19442,0.86774,2.8496,80.17,-0.2162,0.0766,0.2928,1401.8829,0.192698,-441.439261,-441.428965,-441.428021,-441.475058,36.913,-1971.671556049,-1984.762648807,-1997.21054484,-1824.259024296
gdb_43205,O=C1C(C#N)C2CCN12,2.55597,1.63567,1.23043,4.5836,69.72,-0.2658,-0.0318,0.2341,1008.6017,0.113855,-416.804982,-416.797535,-416.796591,-416.837358,27.477,-1562.755316199,-1571.4143128901,-1579.711236888,-1459.942359112
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_102097,CC1CC1C(CO)C=O,2.07819,1.15303,0.85859,4.0262,79.97,-0.2375,-0.0121,0.2254,1418.6589,0.17983,-424.215894,-424.205456,-424.204511,-424.252112,37.128,-1980.4535445041,-1992.5676057491,-2004.4218782681,-1840.2987818451
gdb_115887,COC1COC2CC12O,2.47621,1.47032,1.10494,2.0085,70.97,-0.2304,0.0742,0.3046,1148.9819,0.158168,-460.125803,-460.116984,-460.11604,-460.159304,33.173,-1787.5873983361,-1798.939663655,-1809.608571673,-1658.8426318241
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_113236,CC1(CC#C)NC1CO,4.2616,0.79648,0.75842,1.9301,81.38,-0.2481,0.0388,0.2868,1540.9491,0.16861,-403.086785,-403.076598,-403.075654,-403.122347,37.413,-1887.5081664421,-1898.8911797021,-1910.153083725,-1753.5751555181
gdb_44918,N=C1OC2CC1CC2=O,3.1253,1.48106,1.45983,2.5917,69.56,-0.2481,-0.0356,0.2125,954.7448,0.126723,-437.925687,-437.91895,-437.918006,-437.956875,26.986,-1650.427108625,-1660.4201894501,-1669.310109453,-1540.2352732071
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_36660,N#CCOC1C2CCC12,3.07443,1.25676,1.06547,2.9837,75.32,-0.2588,0.012,0.2708,1162.8753,0.147856,-401.913067,-401.904734,-401.90379,-401.946889,30.713,-1778.841177894,-1789.610487352,-1799.686399365,-1657.187263082
gdb_69104,NC12CC1(OCC2)C#N,2.39248,1.6704,1.26913,3.8937,73.31,-0.2363,0.0146,0.2509,1030.5579,0.136799,-417.999179,-417.990954,-417.99001,-418.031828,31.327,-1684.2730615581,-1694.220961735,-1703.703877743,-1568.260452656
gdb_116727,COC=NC1CCOC1,5.73164,0.66234,0.62825,3.5563,81.31,-0.2419,0.0179,0.2598,1802.6608,0.170767,-440.278582,-440.269026,-440.268082,-440.315226,33.028,-1871.186657352,-1882.965001282,-1894.226905305,-1737.676587494
gdb_46772,O=C1NCC2N=COC12,2.83206,1.87134,1.28822,2.9661,64.64,-0.2442,0.0041,0.2483,935.2445,0.116401,-453.998911,-453.992112,-453.991168,-454.030671,25.633,-1547.771656297,-1556.836651311,-1565.133575309,-1444.316129994
gdb_54572,CC(=O)C12CC3CN1C23,3.54774,1.39983,1.15712,2.9439,76.65,-0.24,-0.0176,0.2224,1083.505,0.147292,-401.903315,-401.895349,-401.894405,-401.936319,30.18,-1772.7217101261,-1783.721315387,-1793.7972274,-1650.5544929521
gdb_92421,CN1CC2CCC12C=O,2.03503,1.79041,1.20049,2.5821,80.71,-0.2116,-0.0322,0.1794,1113.8821,0.169904,-403.113376,-403.104535,-403.103591,-403.146992,32.97,-1904.1942582611,-1916.4218986351,-1927.683802658,-1769.040114823
gdb_7862,CN1CC1CC(N)=O,3.99023,1.2824,1.15577,2.7426,68.45,-0.2355,0.0328,0.2683,1078.1346,0.153248,-381.12148,-381.112645,-381.111701,-381.15534,32.051,-1664.5234708011,-1674.976515723,-1685.053055245,-1545.0269319311
gdb_90206,CC1OC23CC4C2CC134,3.09086,1.74916,1.5326,1.5251,79.81,-0.2233,0.0531,0.2764,951.499,0.159184,-385.734928,-385.727776,-385.726832,-385.765929,29.766,-1815.6615234871,-1828.061101327,-1838.730009345,-1685.860031819
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_97294,CN=CN1C(C)CC1=O,2.52773,1.14377,0.83061,4.8686,84.45,-0.2394,-0.0156,0.2238,1421.6937,0.157676,-419.234963,-419.225396,-419.224452,-419.269871,34.02,-1831.8870237,-1842.769912287,-1853.438820305,-1703.920995857
gdb_132644,c1cc(nc(c1F)N)F,3.17887,1.34847,0.94735,2.0717,65.36,-0.2173,-0.0207,0.1966,1091.2691,0.08945,-502.064725,-502.057583,-502.056639,-502.096222,27.798,-1395.950873819,-1403.0235277581,-1410.134459746,-1305.875721923
gdb_113630,CCN1CC1C(=O)C#N,3.84349,0.88629,0.8405,3.5525,78.58,-0.257,-0.0952,0.1618,1411.6598,0.134204,-417.994812,-417.985509,-417.984564,-418.029768,32.732,-1681.5327297551,-1690.80417523,-1700.286463729,-1566.967784116
gdb_44819,N=C1OC2CC12CC#N,3.65119,1.16968,0.97821,1.6003,70.43,-0.2767,0.0009,0.2775,1158.3746,0.11257,-416.790287,-416.782398,-416.781454,-416.82349,28.968,-1553.534071444,-1561.915709157,-1570.212633155,-1451.2400643
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_43589,O=C1NC(C#C)C2CN12,3.31679,1.35981,1.12731,4.5426,70.85,-0.26,0.0179,0.2779,1059.9976,0.113223,-416.782849,-416.775138,-416.774194,-416.815432,29.175,-1548.866659502,-1557.3599938171,-1565.656917815,-1446.183596778
gdb_6733,[NH3+]CC#CCC([O-])=O,2.77431,0.74505,0.58914,1.725,72.36,-0.2359,-0.0456,0.1903,1801.5819,0.108739,-399.803754,-399.790444,-399.7895,-399.848588,38.699,-1477.7611046761,-1482.7403885911,-1491.037940098,-1385.2593754771
gdb_69633,CC12CC1C1(CC21)C=O,3.49455,1.17167,1.13484,3.3436,81.93,-0.218,-0.0221,0.1959,1168.9301,0.157806,-385.840416,-385.832051,-385.831107,-385.873056,32.568,-1881.8561928791,-1893.4946023021,-1904.16351032,-1753.0831884621
gdb_36093,N#CCC12CC(CC1)O2,3.61729,1.20067,1.10577,4.9499,75.05,-0.2599,0.03,0.2899,1137.5522,0.149106,-401.949266,-401.94159,-401.940646,-401.981804,29.77,-1801.5563761851,-1812.7379590561,-1822.813871069,-1679.096739817
gdb_114004,CCC1NC1COC=O,3.96213,0.69523,0.67362,4.8946,77.45,-0.2622,0.0136,0.2758,1732.9437,0.169742,-440.282935,-440.273003,-440.272059,-440.319311,34.731,-1873.9182040291,-1885.4606045751,-1896.722508598,-1740.2399617591
gdb_42797,O=C1C2COC(=O)C1N2,2.62363,1.70511,1.42118,4.2313,62.6,-0.2646,-0.0435,0.2211,923.6772,0.102529,-473.835881,-473.829002,-473.828058,-473.86745,25.981,-1457.7398025221,-1465.866044072,-1473.5699720651,-1360.901986133
gdb_119312,CCCC1(CCO1)C=O,2.19621,1.20103,0.9173,2.5409,79.16,-0.2434,-0.0323,0.2111,1379.5293,0.180034,-424.223812,-424.213733,-424.212789,-424.259793,35.614,-1985.4221607661,-1997.7614977421,-2009.61639777,-1845.1186784741
gdb_104776,OCC1(CO)OC1C=O,2.97615,1.00591,0.86333,1.4026,66.61,-0.2672,-0.0519,0.2153,1330.1766,0.133173,-496.069243,-496.059801,-496.058856,-496.104047,33.645,-1615.7622564471,-1624.945850662,-1634.428139161,-1500.950072262
gdb_85999,CC1CC(C)(C=O)C1C,1.90591,1.44944,1.33949,2.5396,85.46,-0.2463,-0.0218,0.2245,1193.3975,0.203191,-388.303546,-388.293224,-388.292279,-388.338438,38.536,-2171.789196221,-2185.7537815071,-2198.794046036,-2017.6874185281
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_57137,NC(C#CC#N)C1CN1,4.32337,0.69739,0.64505,3.4592,84.36,-0.2557,-0.0489,0.2068,1671.0228,0.12535,-396.875656,-396.866623,-396.865679,-396.910333,32.174,-1594.83294877,-1603.385268931,-1612.275188934,-1486.726325759
gdb_12672,CC1COC(=N)C1C,3.28795,1.81966,1.35074,3.1077,72.1,-0.2532,0.0307,0.2839,964.7163,0.166617,-365.094942,-365.086841,-365.085897,-365.1272,30.561,-1796.4748083031,-1808.277625084,-1818.947160611,-1669.595626048
gdb_78263,CC1C2C1C1(C)C(O)C21,2.51527,1.40192,1.13222,1.3128,83.4,-0.1984,0.0745,0.273,1199.6862,0.180891,-387.017405,-387.00828,-387.007335,-387.050391,35.802,-1992.5757633661,-2005.5143714371,-2017.368643956,-1850.6489152911
gdb_38110,C1N=C2NC3C=CC1C23,2.78638,2.3409,1.64281,3.2196,76.26,-0.2334,-0.0082,0.2252,841.9669,0.139779,-380.835749,-380.829688,-380.828744,-380.865758,25.992,-1718.395118451,-1729.701575613,-1739.184491621,-1600.981909461
gdb_23357,CC12CC3C(C13)C2=NO,2.73819,1.53278,1.17721,1.5144,79.75,-0.225,0.0311,0.256,1084.6395,0.147021,-401.859243,-401.851172,-401.850228,-401.891498,31.755,-1745.0661334781,-1755.9998502941,-1766.075762307,-1622.4289120631
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_129055,N=C1C=NC(=O)ON=N1,2.91439,1.64955,1.26944,3.4989,62.59,-0.2952,-0.1231,0.1721,927.1251,0.063778,-484.799632,-484.792284,-484.791339,-484.832196,26.044,-1125.856567512,-1131.021594091,-1136.94590656,-1049.031268151
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_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_5169,c1c(ocn1)CC=O,6.44368,1.17083,1.08718,1.8919,60.75,-0.244,-0.0376,0.2064,1032.2852,0.095566,-398.636505,-398.62948,-398.628536,-398.669244,24.038,-1373.1534718491,-1380.2995443411,-1387.411103838,-1286.432983067
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_58458,CC(C)C1(C)CC(O)C1,2.70845,0.9814,0.96714,1.3053,88.54,-0.25,0.0765,0.3266,1437.3498,0.226977,-389.489958,-389.479314,-389.47837,-389.524936,41.025,-2288.4217840151,-2303.9614168911,-2318.188300939,-2121.0030103241
gdb_41196,C1CC23CN(CCO2)C13,2.90243,1.78141,1.60691,0.2154,79.8,-0.1994,0.0648,0.2642,943.8122,0.173299,-403.022086,-403.015168,-403.014224,-403.052828,29.644,-1846.908961651,-1860.3433018321,-1871.605205855,-1709.951357347
gdb_125019,Cc1cn[nH]c(=O)c1N,2.35693,1.85882,1.04646,3.3393,76.87,-0.2062,-0.0327,0.1735,1087.2012,0.126465,-434.125459,-434.117313,-434.116369,-434.15792,30.929,-1614.910726734,-1624.0190198691,-1632.908939872,-1505.157520107
gdb_63677,CC1(C)CC1CCC=O,4.25488,0.6226,0.60001,2.9284,88.47,-0.2455,-0.0185,0.227,1927.2733,0.20271,-388.298652,-388.287911,-388.286967,-388.335386,38.701,-2168.7181671751,-2182.4198261901,-2195.460718228,-2015.7722610601
gdb_108484,COC12COC1CC2C,1.97305,1.6506,1.28258,2.2872,77.98,-0.2395,0.0708,0.3103,1135.0171,0.181363,-424.181542,-424.172373,-424.171429,-424.215648,34.267,-1958.897355336,-1971.8077255021,-1983.66262553,-1817.417293669
gdb_98544,CNC(=O)C12CC1OC2,3.59611,1.11519,0.93058,3.0098,74.36,-0.2439,0.0197,0.2636,1271.9917,0.147071,-439.069885,-439.060907,-439.059963,-439.104423,32.242,-1740.570031493,-1750.933970137,-1761.00988215,-1619.109389453
gdb_8883,CCC(C)C(=O)OC,4.26054,1.10396,0.9819,1.6032,71.97,-0.2639,0.018,0.2819,1277.0176,0.174664,-386.186212,-386.176092,-386.175148,-386.222186,34.68,-1865.6758733141,-1877.100302168,-1888.3628337,-1734.4951168641
gdb_55862,CC1(C)NC1CC(N)=O,3.63283,0.83327,0.82321,4.2417,80.44,-0.2312,0.038,0.2692,1512.5464,0.181717,-420.431873,-420.421765,-420.42082,-420.467236,37.572,-1955.1072009761,-1967.4277126821,-1979.281985201,-1814.0557279561
gdb_126469,CCc1c(c(on1)N)N,2.91354,1.25656,0.94664,3.4429,75.84,-0.2045,0.0207,0.2252,1256.6367,0.148063,-435.265991,-435.256642,-435.255698,-435.30029,34.461,-1702.753201608,-1712.883706904,-1722.959618917,-1580.782394751
gdb_100227,COC(C)(CC#N)C#C,2.00617,1.28819,1.18905,4.7031,77.78,-0.2751,0.0185,0.2936,1200.1802,0.143501,-401.917904,-401.907493,-401.906549,-401.95334,37.006,-1781.8764389271,-1791.341784683,-1801.417696696,-1661.2353236411
gdb_24560,N1C=CN=CC=CN=C1,2.18509,2.04005,1.19441,2.2219,85.34,-0.2042,-0.0265,0.1777,1019.2805,0.12672,-396.922439,-396.914877,-396.913933,-396.954466,28.861,-1624.189702317,-1633.665088217,-1642.55500822,-1514.420180456
gdb_41375,C1CC23CCC12OCO3,2.36983,1.93508,1.8271,1.1177,73.04,-0.2501,0.0769,0.327,909.8487,0.160534,-422.991546,-422.984305,-422.983361,-423.023048,29.324,-1840.0157752861,-1852.3588773161,-1863.027785334,-1710.2726419551
gdb_49524,O=CC1C2CC1C21CN1,4.16539,1.07246,0.95781,2.501,78.56,-0.2452,-0.0265,0.2188,1231.3069,0.147986,-401.864732,-401.857015,-401.856071,-401.897216,29.909,-1748.5105303791,-1759.6663853811,-1769.742297394,-1626.017008525
gdb_75715,CC1C(=O)C2CCC12C,2.08732,1.64471,1.28248,2.913,82.41,-0.2309,-0.0156,0.2153,1123.7917,0.181227,-387.095438,-387.08625,-387.085305,-387.129425,34.766,-2041.5421731631,-2054.441248167,-2066.295520686,-1900.243461597
gdb_28681,Cc1ncc(o1)CC#C,3.65672,1.0248,0.87238,1.2827,77.29,-0.2331,0.0045,0.2376,1328.963,0.12322,-400.75774,-400.749031,-400.748087,-400.791998,31.207,-1681.7147073651,-1690.4709679511,-1699.360887954,-1573.705348249
gdb_34516,N#CC1=CC2C3CN2C13,5.13529,1.20727,1.1012,4.6567,77.81,-0.2408,-0.0651,0.1756,1069.7216,0.115045,-379.602546,-379.596127,-379.595183,-379.633411,25.638,-1572.4007570381,-1581.7054604901,-1590.002384488,-1468.8956575241
gdb_117103,CCNC(=O)C(N)C#N,2.48324,1.04712,0.82515,3.2433,74.16,-0.2614,-0.0053,0.2561,1429.7416,0.147133,-435.305213,-435.294896,-435.293952,-435.342195,35.664,-1727.365359606,-1736.88843619,-1746.964348203,-1607.078159396
gdb_114290,CCC1CN2C(C#N)C12,2.34495,1.41683,1.07663,3.2844,79.09,-0.2551,0.0089,0.264,1187.2623,0.159793,-382.038589,-382.029942,-382.028997,-382.072168,32.231,-1845.336424097,-1856.7972484731,-1867.465528982,-1716.792460465
gdb_97408,CN=COC1CC1C=O,2.6324,0.90831,0.72177,3.1126,78.74,-0.2502,-0.0277,0.2225,1572.4855,0.144546,-439.06918,-439.059525,-439.05858,-439.105142,33.555,-1740.1276376481,-1750.066752699,-1760.142037203,-1619.560568424
gdb_79104,CC1C2C3OC(=O)N1C23,2.56182,2.14944,1.59482,4.7304,66.53,-0.2555,0.0064,0.2619,870.6872,0.125527,-437.870117,-437.863301,-437.862357,-437.901182,27.089,-1615.5564334951,-1625.499941109,-1634.389861112,-1505.28741447
gdb_64619,CC1(N=CN2CC12)C#N,2.94136,1.46681,1.38189,4.8354,72.75,-0.2684,-0.027,0.2414,994.5398,0.12517,-396.920433,-396.912706,-396.911762,-396.952466,29.381,-1622.930919263,-1632.3027661781,-1641.192686181,-1513.165162456
gdb_40659,C1C2C=CC(C12)N1CC1,3.83236,1.20736,1.01898,0.9451,85.17,-0.2292,0.0181,0.2473,1213.6401,0.172523,-365.971125,-365.963481,-365.962537,-366.003423,30.603,-1951.606328265,-1964.5857244211,-1975.847628444,-1815.8811516371
gdb_133367,c1c(c(c(nn1)N)F)F,2.38664,1.83672,1.03858,2.6829,61.32,-0.2409,-0.0419,0.199,1006.2959,0.077014,-518.065488,-518.058319,-518.057375,-518.097063,27.107,-1247.825491842,-1253.992022785,-1260.509958768,-1164.176659615
gdb_53557,CC#CCC1=CCOC1,3.87923,0.75323,0.69165,1.7468,86.82,-0.2274,0.0181,0.2455,1685.5038,0.15797,-385.86949,-385.859717,-385.858773,-385.906741,33.474,-1900.100389545,-1910.8552662961,-1921.524174314,-1774.2208291271
gdb_89717,CC1CC2(CC2(C)O)O1,2.78829,1.18519,1.15175,2.7982,79.26,-0.2256,0.071,0.2966,1228.2172,0.179929,-424.201085,-424.191533,-424.190589,-424.235184,36.617,-1971.1607637231,-1983.8307979421,-1995.68569797,-1829.6763094931
gdb_103515,COC1(C)C=CC2CC12,2.77677,1.37645,1.31463,0.9235,83.8,-0.2304,0.0127,0.2432,1120.251,0.181845,-387.075546,-387.066664,-387.06572,-387.108944,34.518,-2029.059764135,-2042.150856893,-2054.005756921,-1887.391449768
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_52243,O=CCCC1OC2CC12,5.40924,0.70495,0.68749,3.6475,76.7,-0.2437,-0.0185,0.2253,1635.134,0.157674,-422.989342,-422.980565,-422.97962,-423.024179,31.863,-1838.6327454501,-1850.0119936561,-1860.680274165,-1710.9823546341
gdb_2588,CCC1(CO1)C#N,3.10899,2.76471,1.74141,3.7775,57.92,-0.2986,0.0035,0.3021,742.9978,0.112284,-324.570035,-324.562741,-324.561797,-324.601461,25.729,-1371.6242324161,-1379.4900577311,-1387.195240742,-1280.092004622
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_109252,CCC1=CCC2OC2C1,3.43332,1.10746,0.94103,1.8189,84.63,-0.2331,0.0284,0.2615,1325.6987,0.183371,-387.098527,-387.089921,-387.088977,-387.132115,32.982,-2043.4805484641,-2056.7448337061,-2068.599733734,-1901.9314608071
gdb_76217,CC1=CC(=O)C(=O)N1C,2.49741,1.64177,1.00302,6.5462,75.02,-0.2339,-0.085,0.1489,1134.9407,0.123361,-437.949774,-437.94103,-437.940086,-437.983206,31.389,-1665.541917908,-1674.2755881701,-1683.165508173,-1556.758212686
gdb_103081,CN1C(C)(C)C1(C)CO,2.0577,1.32017,1.1666,2.2278,86.02,-0.2221,0.0751,0.2972,1273.4287,0.21429,-405.523149,-405.511881,-405.510937,-405.558817,41.847,-2160.64526389,-2174.9041508971,-2188.53803894,-2000.036845376
gdb_108513,COC12CCC1OCC2,2.63939,1.48874,1.21872,2.2261,77.4,-0.2389,0.0792,0.3181,1121.9395,0.183114,-424.212065,-424.203574,-424.20263,-424.245163,32.747,-1978.0508125431,-1991.3866338111,-2003.241533839,-1835.938221804
gdb_124405,CC(C#C)N1C=CC=N1,3.35982,1.23055,1.00169,2.0357,80.07,-0.2391,0.0218,0.2609,1191.4522,0.136243,-380.855741,-380.847286,-380.846342,-380.889468,31.383,-1730.9402783791,-1740.7444789951,-1750.227395003,-1615.8601478511
gdb_81174,CC1C2CC1(C2)OC=N,2.83894,1.21792,1.02022,3.5547,82.21,-0.2551,0.0224,0.2775,1245.1419,0.170827,-403.099476,-403.09074,-403.089796,-403.133796,32.829,-1895.471883161,-1907.7654119801,-1919.027316003,-1760.7595060591
gdb_127304,CN1C=CC(=N1)C1CO1,4.04942,1.08142,0.90882,3.4569,76.71,-0.2363,0.0109,0.2472,1280.4724,0.13683,-418.0029,-417.994521,-417.993577,-418.038129,29.576,-1686.608022547,-1696.4592863381,-1705.942202346,-1572.2143868651
gdb_132339,FC1=NC(F)=NC(=N)N1,2.03115,1.92208,0.98756,2.2302,56.49,-0.2566,-0.0558,0.2008,1029.3385,0.066975,-534.17,-534.163407,-534.162463,-534.20149,24.402,-1164.803541106,-1170.44233698,-1176.367276958,-1087.478744581
gdb_97616,CCC#CC(C=O)C#N,2.45755,0.79379,0.62453,4.0396,80.6,-0.2694,-0.0571,0.2124,1753.0111,0.121165,-400.738754,-400.728522,-400.727578,-400.777213,33.813,-1669.800821491,-1677.6013858701,-1686.491305873,-1564.4276276841
gdb_36218,N#CCC1=NC2CC2N1,4.06449,1.09942,0.98922,2.5136,73.06,-0.2262,0.001,0.2272,1190.1969,0.12601,-396.939828,-396.932109,-396.931165,-396.97287,29.054,-1635.101456318,-1644.4783233051,-1653.368243308,-1525.968856092
gdb_35827,N#CC1OCC2OCC12,2.4932,1.74857,1.31293,4.1676,67.07,-0.2686,0.0082,0.2768,976.6834,0.126047,-437.86985,-437.862435,-437.86149,-437.902576,27.306,-1615.388888592,-1624.956518315,-1633.845810809,-1506.162162016
gdb_99655,COC(C#N)C1CC1C,2.29121,1.17793,0.89387,3.3003,80.28,-0.2826,0.0192,0.3018,1376.4365,0.169095,-403.136905,-403.126805,-403.125861,-403.172519,35.876,-1918.958917522,-1930.3965240651,-1941.658428088,-1785.058537066
gdb_41800,C1CC2CC1COC=N2,2.33777,1.98714,1.52171,2.2883,78.44,-0.2374,0.0259,0.2633,964.7323,0.17544,-403.17054,-403.163258,-403.162313,-403.202434,29.065,-1940.0651827371,-1953.2711096421,-1964.532386156,-1803.8304688011
gdb_128288,CNc1cc(n(n1)C)N,3.548,1.09247,0.85306,2.7786,81.7,-0.1773,0.0474,0.2248,1370.7568,0.160473,-415.400472,-415.390726,-415.389781,-415.435201,35.012,-1774.870300942,-1785.640237909,-1796.308518418,-1646.431758822
gdb_106513,CCC12CC(C1)CCO2,2.96382,1.38249,1.19162,1.2239,84.86,-0.2335,0.0798,0.3133,1172.3819,0.207524,-388.290755,-388.2823,-388.281356,-388.323418,34.058,-2163.7627286021,-2178.8988731911,-2191.939765229,-2008.2622333481
gdb_9475,CC1(CCC1O)C#N,2.87766,1.67547,1.52037,4.8579,68.47,-0.2755,0.0307,0.3062,928.1148,0.141737,-363.870275,-363.862035,-363.861091,-363.902528,30.784,-1655.836863714,-1665.7753512561,-1675.258894773,-1542.3255056861
gdb_1525,CCOC(=O)CN,7.97544,1.26136,1.11798,1.8885,57.93,-0.2448,0.0173,0.2621,1055.0356,0.135625,-362.946034,-362.937343,-362.936399,-362.980507,28.803,-1470.54851623,-1479.314189451,-1488.205364472,-1367.301322915
gdb_20802,CCc1cnoc1N,3.25493,1.7649,1.24621,3.8481,67.43,-0.2101,0.0143,0.2244,975.6925,0.131061,-379.924404,-379.916424,-379.91548,-379.957309,28.981,-1541.199127031,-1550.41158666,-1559.302134172,-1434.4742788381
gdb_55878,CC(=O)CN1CC1C#N,3.27358,0.97156,0.81432,1.7004,74.53,-0.2551,-0.0241,0.231,1391.6822,0.133526,-418.004032,-417.994623,-417.993679,-418.039348,32.86,-1687.318362735,-1696.5232922561,-1706.006208264,-1572.9793203361
gdb_21226,Cc1c(non1)NC,3.39569,1.85951,1.22184,4.8762,63.99,-0.2319,-0.0206,0.2113,960.0246,0.118626,-395.946049,-395.938113,-395.937169,-395.978465,28.044,-1406.177387992,-1414.528277764,-1422.825829271,-1305.523061865
gdb_103142,CC1OC(=O)C1(C)CO,2.29776,1.438,1.14465,3.7396,70.99,-0.2711,0.0056,0.2767,1153.155,0.157654,-460.196109,-460.186578,-460.185634,-460.230227,34.89,-1831.7050460901,-1842.610525001,-1853.279433019,-1703.3474526311
gdb_58868,CC(C)C12OC1CC2C,2.51029,1.39332,1.06796,1.7277,85.16,-0.2438,0.0775,0.3213,1254.7296,0.203867,-388.270599,-388.260725,-388.25978,-388.305165,37.512,-2151.1146571981,-2165.360366516,-2178.400631045,-1996.808311571
gdb_121068,COCC1COC(=O)O1,4.43786,0.86227,0.80663,5.0037,65.27,-0.279,0.0411,0.3202,1427.8168,0.135743,-496.137612,-496.128881,-496.127937,-496.172298,30.131,-1658.6644192681,-1668.294172382,-1677.7770883901,-1543.778189021
gdb_6959,CC1(C(=O)OCO1)C,2.62962,2.36275,1.72652,2.7516,60.06,-0.2691,0.0051,0.2741,823.1507,0.129416,-420.925609,-420.917683,-420.916739,-420.957708,28.735,-1566.1545324521,-1575.400877567,-1584.291425079,-1459.028078499
gdb_119816,COCC1=CCC(=O)C1,5.60163,0.75328,0.67511,3.1837,79.31,-0.2398,-0.0148,0.225,1642.1821,0.157472,-423.048403,-423.039125,-423.038181,-423.08353,33.022,-1875.6940544991,-1886.7589206961,-1897.427828714,-1748.2256412931
gdb_72531,CC12COC(OC1)C=C2,2.71107,1.7097,1.70619,2.2834,74.26,-0.2383,0.0059,0.2442,935.8837,0.161064,-423.032274,-423.024905,-423.023961,-423.06349,30.144,-1865.572961838,-1877.835742716,-1888.504650734,-1735.650360933
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_107918,CCC12CC3C1C2N3C,2.88048,1.32044,1.17851,0.9049,85.91,-0.2004,0.0869,0.2874,1191.1695,0.194085,-367.147224,-367.138501,-367.137557,-367.180446,34.129,-2061.7674157421,-2075.8468351751,-2088.294731208,-1913.2510956581
gdb_59508,CC(O)C1CC1CC=O,3.26615,0.78464,0.71126,3.7958,80.16,-0.244,-0.0168,0.2271,1640.6664,0.17948,-424.221107,-424.210676,-424.209732,-424.25787,37.186,-1983.7247489211,-1995.8432027291,-2007.698102757,-1843.9119786671
gdb_39714,C1NC11C2C3C1N=CN23,3.52339,1.78002,1.56766,2.1969,71.37,-0.2381,-0.0135,0.2246,871.7757,0.126927,-396.847548,-396.841273,-396.840328,-396.877971,25.865,-1577.1949257981,-1587.4779157811,-1596.367208275,-1466.418879501
gdb_80619,CC1C2CC(O2)C11CC1,2.36394,1.81364,1.36551,1.6541,81.32,-0.2393,0.0822,0.3215,1043.0899,0.183794,-387.055972,-387.048153,-387.047209,-387.087827,32.006,-2016.776902969,-2030.5350377941,-2042.389937822,-1874.1403422151
gdb_87839,CN1CC11CC2NC12C,2.75026,1.40917,1.20177,2.036,83.78,-0.2205,0.0812,0.3017,1153.1972,0.181924,-383.195929,-383.187033,-383.186089,-383.228995,34.568,-1943.726070243,-1956.807750366,-1968.662650394,-1801.489232722
gdb_86750,OC1CC(C=C1)C1CO1,4.3532,0.98165,0.91184,2.6027,76.62,-0.2528,0.006,0.2588,1307.8312,0.159605,-423.004653,-422.996191,-422.995247,-423.038639,31.746,-1848.2405357491,-1859.8174492901,-1870.486357308,-1720.0561347741
gdb_90846,OC1CN2C3C4NC13C24,3.13406,1.92522,1.46949,2.4391,71.29,-0.2151,0.0524,0.2676,894.3882,0.137701,-417.85778,-417.851183,-417.850239,-417.888459,27.389,-1595.543916467,-1606.513401296,-1615.996317304,-1478.2951148351
gdb_86773,OC1CC(CC#N)C1=O,3.9833,0.94183,0.81464,4.3914,69.84,-0.2661,-0.0439,0.2222,1348.8921,0.122791,-437.898807,-437.889781,-437.888837,-437.933449,31.775,-1633.559666705,-1642.1163794291,-1651.006299432,-1525.5352473731
gdb_123663,C1C2NC3=CON=C3C12,4.06812,1.59323,1.25128,4.0818,70.88,-0.2101,-0.0033,0.2068,949.7366,0.115932,-416.771531,-416.765365,-416.764421,-416.801872,25.492,-1541.76451264,-1551.22734836,-1559.524272358,-1437.674574738
gdb_38471,C1C2CC11CC3OC3C21,3.48187,1.69054,1.53113,1.6746,78.86,-0.2504,0.0876,0.338,928.8173,0.16224,-385.80665,-385.80041,-385.799466,-385.836795,27.355,-1860.6677239851,-1873.6395900331,-1884.308498051,-1730.3290846131
gdb_10149,CCCC(C=O)C#C,2.67464,1.25618,0.90075,2.3004,75.29,-0.2517,-0.0314,0.2203,1287.6577,0.150233,-347.784756,-347.775091,-347.774146,-347.820062,33.547,-1750.7770928871,-1760.710560357,-1770.78647237,-1632.8041458691
gdb_97307,NC=[NH+]C1CC1C([O-])=O,3.13967,0.98099,0.81559,7.5296,76.16,-0.2331,0.0004,0.2336,1386.7733,0.136013,-455.177325,-455.168535,-455.167591,-455.211248,32.545,-1659.385427109,-1668.9781571921,-1678.4610732,-1543.916241001
gdb_129043,N=C1C=CNN=CC1=N,2.67034,1.69894,1.04599,5.2646,83.66,-0.2241,-0.0607,0.1634,1069.9704,0.115956,-412.963587,-412.956165,-412.955221,-412.99696,27.943,-1501.406271305,-1510.080328212,-1518.37725221,-1398.858750525
gdb_32851,CCNc1nc(co1)C,6.16499,0.79813,0.72025,1.7313,80.93,-0.1932,0.0392,0.2324,1613.057,0.159453,-419.25219,-419.242812,-419.241868,-419.287054,33.674,-1842.697121243,-1853.6986090311,-1864.367517049,-1714.703483004
gdb_127739,Cn1c(c(nn1)N)C=O,2.4203,1.73729,1.01841,2.2328,73.87,-0.2219,-0.0611,0.1608,1096.2676,0.113274,-450.143517,-450.135151,-450.134207,-450.176411,30.227,-1477.638112912,-1485.719173814,-1494.016097812,-1374.533991649
gdb_75959,CC1C(=O)OCOC1=O,2.20736,1.93102,1.11896,3.2174,61.28,-0.2871,-0.0238,0.2633,1032.2248,0.112518,-494.973578,-494.965694,-494.96475,-495.006294,28.742,-1556.0742278761,-1564.458375625,-1572.755299623,-1453.3227666711
gdb_87976,CC1OC11COC(C)C1,3.07705,1.09639,1.08951,2.2935,77.98,-0.245,0.079,0.324,1266.3328,0.181492,-424.222219,-424.213044,-424.2121,-424.256517,34.521,-1984.4225389291,-1997.3291440411,-2009.184044069,-1843.06295899
gdb_48627,O=CC12CC(C1)COC2,3.33356,1.3578,1.18705,2.3078,75.6,-0.2479,-0.0277,0.2202,1079.0931,0.160432,-423.021233,-423.013438,-423.012494,-423.053795,30.002,-1858.6446349691,-1870.6400970131,-1881.309005031,-1729.566661178
gdb_3814,c1cnoc1C#N,9.74995,2.03255,1.68192,3.8693,52.49,-0.292,-0.0764,0.2156,651.5496,0.056645,-338.234966,-338.229774,-338.22883,-338.264057,18.212,-1013.446487779,-1018.1879457831,-1022.928148769,-953.568323981
gdb_101665,COC(C)CC(O)C=O,3.13756,0.79501,0.72924,2.1174,77.41,-0.2555,-0.0332,0.2223,1631.0512,0.178617,-461.365527,-461.354667,-461.353723,-461.402391,38.083,-1937.6737459381,-1949.522370876,-1961.377270904,-1797.6683304211
gdb_107669,CCC12COCCC1O2,3.20252,1.25419,1.04853,2.4071,78.16,-0.2514,0.0813,0.3327,1228.4822,0.183205,-424.220813,-424.21217,-424.211226,-424.25417,33.158,-1983.5402612751,-1996.7807011751,-2008.6356012031,-1841.590195367
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_67142,CC12C3NC1C(=O)C23O,2.11499,1.85411,1.51294,3.1179,69.4,-0.2135,0.0001,0.2136,961.0516,0.123534,-437.829081,-437.820999,-437.820054,-437.861482,30.501,-1589.805974171,-1598.955055391,-1607.844347885,-1480.3753071701
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_113108,COC1CC(CC=O)C1,6.28304,0.62277,0.59711,2.9374,81.18,-0.2449,-0.0211,0.2238,1858.6024,0.180296,-424.215198,-424.205242,-424.204298,-424.251559,35.093,-1980.0167982401,-1992.4333188231,-2004.288218851,-1839.951769368
gdb_78810,CC1C2C3N2C(C)C13C,1.8286,1.73901,1.70947,1.8451,84.96,-0.2294,0.0771,0.3065,1065.7635,0.193253,-367.154513,-367.145306,-367.144361,-367.188186,35.325,-2066.341328843,-2080.1170339201,-2092.564302444,-1918.108015318
gdb_91014,CC12CC1N1CC(O)C21,2.67629,1.58619,1.34412,1.3931,78.59,-0.2123,0.0562,0.2685,1051.7924,0.171154,-403.072221,-403.06406,-403.063116,-403.10439,32.615,-1878.3691253661,-1891.02347186,-1902.285375883,-1742.3069764051
gdb_42206,C#CC(=O)C1=CNCC1,3.35187,1.15629,0.8714,4.9218,85.18,-0.2054,-0.0507,0.1546,1267.1125,0.124423,-400.740258,-400.731762,-400.730818,-400.773823,31.072,-1670.744595027,-1679.63451503,-1688.524435033,-1562.3003721741
gdb_116783,CCN=COC1CC1O,3.71455,0.74806,0.70972,2.3199,79.99,-0.2368,0.0201,0.2569,1688.8135,0.168245,-440.251541,-440.241501,-440.240557,-440.287775,36.097,-1854.218186483,-1865.692816057,-1876.95472008,-1720.450837935
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_106640,CC12OC1(CO)CC2=O,2.93222,1.24487,1.00214,2.2322,69.73,-0.2442,-0.0275,0.2168,1190.432,0.133027,-458.94171,-458.932586,-458.931642,-458.975915,33.076,-1672.4100039131,-1681.793773499,-1691.276689507,-1557.4779655091
gdb_123768,C1CC(O1)C1=NOC=N1,4.72898,1.11881,1.00793,1.0673,65.7,-0.2584,-0.0321,0.2263,1153.0255,0.114132,-453.917306,-453.910002,-453.909058,-453.950879,25.712,-1496.563784352,-1505.311887321,-1513.608811319,-1394.2459318661
gdb_103580,CC1(CO)OC(=N)C=C1,2.77456,1.30966,1.13405,3.9099,76.7,-0.2469,-0.0387,0.2082,1143.6362,0.147486,-439.108863,-439.100281,-439.099337,-439.141934,32.829,-1765.0290772951,-1775.641509503,-1785.717421516,-1642.647879552
gdb_10941,CC12CC(C=O)C1N2,4.82325,1.4859,1.41785,2.8512,69.19,-0.2474,-0.0309,0.2166,933.2907,0.141697,-363.836015,-363.82832,-363.827376,-363.867956,28.575,-1634.338405374,-1644.6188853211,-1654.102428838,-1520.6312645381
gdb_22965,OCCC1CCC1=NO,2.35397,0.97499,0.72525,1.6533,79.44,-0.2454,0.004,0.2494,1552.3511,0.169272,-440.227683,-440.217731,-440.216787,-440.263414,35.87,-1839.2470767611,-1850.7769271271,-1862.03883115,-1705.1640911861
gdb_131112,OC(C#N)C1=CNN=C1,3.37143,1.20295,0.91641,5.0325,66.93,-0.2618,-0.0093,0.2525,1177.0143,0.102796,-432.885644,-432.877702,-432.876758,-432.919603,28.408,-1464.7672758131,-1472.226475296,-1479.930403289,-1369.32503944
gdb_80565,CC1C2CC(O)CC12O,2.27735,1.4769,1.25782,0.8964,77.84,-0.2435,0.07,0.3135,1125.0098,0.182444,-424.220916,-424.211791,-424.210847,-424.254123,35.69,-1983.6048947021,-1996.5428752641,-2008.397775292,-1841.5607024441
gdb_83365,CC1C2CCC1(O)CC2,2.05227,1.85359,1.50445,1.2334,83.31,-0.2514,0.0732,0.3246,1053.3883,0.208328,-388.320077,-388.311651,-388.310707,-388.352229,34.624,-2182.1625475001,-2197.3168898501,-2210.357781888,-2026.3413951471
gdb_56286,CC(=O)CCNCC#N,6.81786,0.50363,0.47512,3.6565,78.16,-0.2494,-0.0208,0.2285,2201.9571,0.156871,-419.229186,-419.218569,-419.217625,-419.266866,35.672,-1828.2619042071,-1838.485908344,-1849.154816362,-1702.035331312
gdb_105281,CCC1(NC1C=O)C#N,2.40334,1.12416,0.91047,2.5606,75.6,-0.2693,-0.0557,0.2136,1312.6151,0.134101,-418.004833,-417.995397,-417.994452,-418.039707,33.244,-1687.8209974441,-1697.0089842221,-1706.491272721,-1573.2045960671
gdb_6439,CC1CC(C)(N1)C#N,4.18786,1.39253,1.2656,5.0378,72.34,-0.2426,0.0286,0.2712,1024.0903,0.153386,-343.985094,-343.976612,-343.975668,-344.017803,31.546,-1715.6158810901,-1726.291064198,-1736.36760372,-1595.6531030331
gdb_2343,COCC1CC1O,6.10425,1.36597,1.23324,1.1033,61.59,-0.2444,0.0793,0.3236,993.3082,0.146899,-346.818246,-346.810113,-346.809169,-346.850984,28.62,-1538.964567482,-1548.969570978,-1558.453742004,-1428.251272085
gdb_31817,CCc1ncc(cn1)N,4.61412,1.00276,0.89036,3.204,84.14,-0.2196,-0.0296,0.19,1342.8691,0.149422,-398.192617,-398.184027,-398.183083,-398.226738,31.994,-1793.386209005,-1803.9936211411,-1814.069533154,-1671.5597292181
gdb_61406,CC(C)(C)CN(C)C=O,2.74223,0.96243,0.86823,3.8259,87.01,-0.2387,0.0285,0.2672,1486.2836,0.214748,-405.585171,-405.573907,-405.572963,-405.621851,41.008,-2199.564627088,-2213.8260241311,-2227.459912174,-2039.591247682
gdb_77053,NC1C(CC#C)OC1=N,3.19969,1.03966,0.85157,1.4143,76.11,-0.2511,0.0141,0.2651,1338.4099,0.13507,-417.963157,-417.953926,-417.952982,-417.997764,33.557,-1661.6689323601,-1670.9855584831,-1680.468474491,-1546.8849860801
gdb_67273,CC12C3CC1C1CC3C21,2.96344,1.83758,1.68835,0.2534,84.81,-0.2414,0.0845,0.326,939.8077,0.185079,-349.89756,-349.890741,-349.889797,-349.928138,29.635,-2054.047800024,-2068.4340713581,-2080.288971386,-1910.865933949
gdb_119799,COCC1=NC2CC2N1,4.36096,1.01267,0.96917,2.1404,76.55,-0.2134,0.0243,0.2377,1289.0802,0.159963,-419.189349,-419.180732,-419.179788,-419.223142,32.098,-1803.263828174,-1814.742850311,-1825.411758329,-1674.598127796
gdb_36338,C#CCC1CC11CCC1,5.01237,0.79518,0.75832,0.9238,89.64,-0.2519,0.0579,0.3097,1559.9804,0.181277,-349.896877,-349.887554,-349.886609,-349.931598,35.248,-2053.6192113771,-2066.4342001751,-2078.288472694,-1913.0371150891
gdb_8703,CCC(CC)(C=O)O,2.37674,1.65212,1.31383,2.9006,71.23,-0.2493,-0.0238,0.2255,1067.6616,0.173201,-386.15676,-386.146596,-386.145651,-386.191614,36.123,-1847.1944782461,-1858.591296704,-1869.853200727,-1715.310911716
gdb_6970,CC1(O)CC=CC1O,2.46353,2.30615,1.61336,1.6086,68.02,-0.2406,0.0089,0.2496,872.4722,0.153101,-384.948722,-384.94065,-384.939706,-384.980579,31.66,-1716.991380818,-1727.923842616,-1738.000382138,-1596.598131587
gdb_24009,C#Cc1cocc1C#N,1.98935,1.8826,0.96725,3.8657,75.01,-0.251,-0.0383,0.2127,1100.5991,0.077862,-398.358351,-398.350939,-398.349994,-398.390529,27.349,-1431.7797551921,-1437.795683975,-1444.312992449,-1349.2071009
gdb_22688,CC(=NO)C#CC1CC1,4.80141,0.61303,0.56993,1.0681,92.95,-0.2157,-0.0204,0.1952,1945.1994,0.145206,-401.873903,-401.863886,-401.862942,-401.910952,35.15,-1754.265415418,-1763.97799972,-1774.053911733,-1634.636472149
gdb_76931,CC1(C#C)C(O)C1C=O,2.2247,1.209,1.00647,2.5173,78.25,-0.2453,-0.0318,0.2135,1243.1143,0.131918,-421.782083,-421.772321,-421.771377,-421.81654,35.593,-1708.9184775331,-1717.902523886,-1727.385439894,-1594.400595069
gdb_106824,CCC12CC1(CC)CC2,2.82589,1.05304,0.89955,0.3164,93.83,-0.2349,0.0859,0.3208,1473.3187,0.228298,-352.345946,-352.335748,-352.334804,-352.381129,38.604,-2334.7288106701,-2350.5489400691,-2364.775824117,-2167.694699996
gdb_93399,CC1=CC(=O)NCC1O,2.47003,1.45245,1.05622,2.9897,76.0,-0.2444,-0.0369,0.2075,1158.8725,0.148801,-439.136773,-439.128161,-439.127217,-439.169859,32.553,-1782.542853485,-1793.136460423,-1803.212372436,-1660.171068377
gdb_18019,COC1CN2CCC12,4.29962,1.54551,1.37869,1.4148,71.16,-0.2099,0.0677,0.2776,974.0583,0.166188,-365.000754,-364.993043,-364.992099,-365.033281,28.648,-1737.370990611,-1749.418535902,-1760.088071429,-1610.660608277
gdb_44152,O=C1OC2C(C3CC3)C12,3.50521,1.12279,1.02664,4.1443,72.96,-0.2692,0.0011,0.2703,1201.3887,0.136038,-421.804415,-421.796787,-421.795843,-421.837283,29.095,-1722.9320085211,-1733.25515908,-1742.738075088,-1607.417014256
gdb_6457,OC1CC(O)(C1)C=O,4.67071,1.26821,1.18582,0.9996,61.82,-0.2636,-0.0394,0.2242,1017.2265,0.128533,-420.871345,-420.863367,-420.862423,-420.903637,29.979,-1532.1033840761,-1541.317098723,-1550.207646235,-1425.0980393601
gdb_89942,CN1CC2(OCC12)C#C,2.71838,1.41789,1.11423,2.1968,79.93,-0.2178,0.0158,0.2336,1140.8369,0.145924,-401.856466,-401.847943,-401.846999,-401.889464,32.431,-1743.323540985,-1753.973623733,-1764.049535746,-1621.152558757
gdb_84029,CC1C2CCOCCN12,2.71503,1.38629,1.13807,1.1857,82.56,-0.2142,0.0878,0.3019,1177.414,0.196068,-404.32109,-404.312639,-404.311694,-404.35377,33.419,-2034.1940427731,-2048.4435171451,-2060.890785669,-1885.0815891391
gdb_20175,C1C2C3CC=CC1C23,3.40952,2.60169,1.93444,0.307,74.9,-0.2305,0.0261,0.2566,759.1459,0.157443,-310.650765,-310.644781,-310.643837,-310.680459,25.303,-1803.372387231,-1815.6163428391,-1825.692882361,-1682.133883377
gdb_49301,C1C=C(C(=O)CO1)C=O,2.6568,1.43228,0.95316,3.2392,70.25,-0.243,-0.0893,0.1537,1153.9912,0.111986,-457.791325,-457.783403,-457.782458,-457.82426,28.557,-1578.384682862,-1586.745612778,-1595.041909267,-1476.0266698001
gdb_105885,COC12C(C)C1CC2C,1.92893,1.47269,1.27724,0.95,85.89,-0.2372,0.0789,0.3161,1210.7595,0.204187,-388.254278,-388.244249,-388.243305,-388.288876,37.551,-2140.873082809,-2155.0215282321,-2168.06242027,-1986.58681747
gdb_115060,OCC1CC=CC1CO,2.39404,1.18378,0.86648,2.4019,79.88,-0.2308,0.0305,0.2613,1360.3825,0.182653,-424.221111,-424.211622,-424.210678,-424.255446,35.41,-1983.7272589571,-1996.4368262431,-2008.291726271,-1842.3908968511
gdb_116506,COC1CCCOCC1,3.10706,1.06256,0.86077,1.7172,82.58,-0.2408,0.0802,0.321,1414.8534,0.206825,-425.420521,-425.411162,-425.410218,-425.454825,35.2,-2108.5162087331,-2123.0844576771,-2136.125349715,-1953.7894320761
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_83618,OC1C2CCC22COC12,2.56394,1.84645,1.26791,2.7144,74.59,-0.2432,0.0516,0.2949,1016.2061,0.160608,-422.968938,-422.961554,-422.960609,-423.000604,29.859,-1825.8290518141,-1838.082420057,-1848.750700566,-1696.188829959
gdb_117896,CC(CCO)C(=O)C#C,3.64803,0.75807,0.67884,4.0462,79.27,-0.2612,-0.0569,0.2043,1648.3088,0.155169,-423.000237,-422.989402,-422.988458,-423.037401,37.568,-1845.4694560051,-1855.557290689,-1866.226198707,-1719.279278632
gdb_31452,CCc1[nH]cc(n1)C#C,4.62445,0.91304,0.81312,4.0794,86.11,-0.2099,0.0091,0.219,1424.2452,0.136138,-380.890489,-380.881692,-380.880748,-380.924734,32.491,-1752.744961111,-1762.334553649,-1771.817469657,-1637.989880245
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_114414,OCC1CC2C1NC2=O,3.29903,1.0681,1.05119,3.6636,72.08,-0.244,0.0291,0.2731,1210.4713,0.148285,-439.08208,-439.073703,-439.072759,-439.115552,31.32,-1748.2225037481,-1758.963575301,-1769.039487314,-1626.0929371141
gdb_128011,CN=C1ON=NC=C1N,2.65962,1.58466,0.99915,4.356,78.62,-0.2306,-0.0652,0.1655,1121.9409,0.110886,-450.093791,-450.08488,-450.083936,-450.127822,31.658,-1446.434600378,-1454.173668875,-1462.470592873,-1344.043956848
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_100947,CCC(OC)C(C)OC,2.08734,1.11109,0.82586,1.7529,86.43,-0.241,0.0735,0.3144,1552.0455,0.224927,-426.611175,-426.599103,-426.598159,-426.649159,42.162,-2227.8106897051,-2242.4536122201,-2256.680496268,-2062.022184396
gdb_40542,C1OC1C1=NC2CC2N1,4.81596,1.12508,1.03909,1.774,73.74,-0.2143,0.0074,0.2217,1164.5097,0.137703,-417.976543,-417.969221,-417.968277,-418.008551,28.566,-1670.068767834,-1680.583308638,-1690.066224646,-1553.6539256631
gdb_85942,CC1OC(C)(C)CC1O,2.42428,1.35501,1.16173,1.358,81.38,-0.2444,0.0685,0.3128,1221.6136,0.20418,-425.450315,-425.440379,-425.439435,-425.484465,38.509,-2127.2122118791,-2141.41838813,-2154.459280168,-1972.3887988361
gdb_61784,CC(OC=O)C(C)C#C,2.28498,1.02632,0.94658,3.957,78.77,-0.2701,0.007,0.277,1370.4451,0.15509,-423.022295,-423.011792,-423.010848,-423.058609,37.02,-1859.311049527,-1869.607217199,-1880.276125217,-1732.587489504
gdb_22418,CC(=NO)C12CC(C1)O2,3.5913,1.12407,0.99158,1.5372,76.59,-0.2374,-0.0052,0.2323,1224.7141,0.145597,-438.977557,-438.968798,-438.967854,-439.011763,32.598,-1682.633380541,-1693.134743656,-1703.210655669,-1560.964405513
gdb_100337,CCC(O)(CO)CC#N,2.51737,1.12102,0.95284,3.8912,75.3,-0.2828,0.0321,0.3149,1314.5933,0.167926,-440.298912,-440.288076,-440.287132,-440.334881,38.739,-1883.943915322,-1894.919047732,-1906.180951755,-1750.010276889
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_80468,CN1CC2C(O)C2C1=O,2.52701,1.56252,1.33527,3.4882,72.27,-0.2412,0.0165,0.2577,1037.0298,0.148621,-439.110012,-439.101675,-439.100731,-439.142813,31.397,-1765.750085136,-1776.516257049,-1786.592169062,-1643.199459963
gdb_116612,CCN=C1OCC1C#N,2.69346,1.03337,0.81336,3.7556,77.14,-0.2713,-0.0008,0.2706,1424.901,0.135469,-418.012832,-418.003715,-418.002771,-418.048162,31.649,-1692.840441935,-1702.228604084,-1711.711520092,-1578.510184662
gdb_39877,C1CC11C2CC3CC2C13,3.76758,1.49155,1.38002,0.0917,86.44,-0.2523,0.1009,0.3533,1027.1979,0.185752,-349.906497,-349.899739,-349.898794,-349.937215,29.396,-2059.655847957,-2074.0803973401,-2085.934669859,-1916.561833142
gdb_97306,C[NH+]=CN1CC1C([O-])=O,3.03372,1.37504,1.04607,3.1038,68.74,-0.2531,0.0014,0.2545,1141.9927,0.137094,-455.150049,-455.142021,-455.141077,-455.182866,29.99,-1642.2694916251,-1652.3403835661,-1661.823299574,-1526.106280563
gdb_129469,c1nc(on1)CC(=O)N,4.66534,1.01239,0.86528,2.9625,63.95,-0.2575,-0.0381,0.2194,1242.7752,0.102012,-470.042963,-470.035164,-470.03422,-470.07679,27.791,-1426.810511421,-1434.3588171821,-1442.062745175,-1331.029420188
gdb_57315,CC(C)(C)C(=O)OC=N,2.9456,1.02188,0.91222,0.9595,78.51,-0.272,-0.0218,0.2501,1382.7213,0.167623,-440.332104,-440.321557,-440.320613,-440.368027,37.562,-1904.7721940501,-1915.928676561,-1927.190580584,-1770.809690203
gdb_74732,CC1=CC2NC11COC21,2.31418,2.1526,1.49566,0.7023,77.74,-0.2243,0.0014,0.2256,942.0953,0.147485,-401.791007,-401.783643,-401.782699,-401.822391,29.944,-1702.247429354,-1713.624795033,-1723.700707046,-1579.0636476
gdb_46779,N=C1CCC2CC(C2)O1,2.71648,1.6625,1.30417,3.1622,79.56,-0.2498,0.0211,0.271,1037.1738,0.174201,-403.154535,-403.147146,-403.146202,-403.186225,30.209,-1930.021901192,-1943.1606846341,-1954.422588657,-1793.65917542
gdb_107664,CCC12CCCCC1O2,3.12676,1.21603,1.0214,1.6576,84.98,-0.253,0.0832,0.3361,1288.3069,0.207171,-388.306962,-388.29804,-388.297096,-388.340507,34.812,-2173.9327669651,-2188.7758648511,-2201.816756889,-2018.9857346491
gdb_108586,CCC12OCOC1C2O,2.50658,1.45613,1.21936,2.3529,70.64,-0.2314,0.0747,0.3061,1114.4693,0.158486,-460.133411,-460.124693,-460.123749,-460.166772,32.762,-1792.3614868081,-1803.7771305361,-1814.446038554,-1663.528869036
gdb_73485,CC12OCC3OC1CC23,2.49842,2.26862,1.59606,1.8435,73.79,-0.2244,0.0929,0.3173,903.2783,0.161409,-423.011781,-423.004945,-423.004001,-423.042498,28.767,-1852.713419901,-1865.310663076,-1875.979571094,-1722.4776920051
gdb_37322,C1C2C1C1OC1C1OC21,2.40036,2.35365,1.52792,3.139,69.86,-0.2667,0.0617,0.3284,884.533,0.138265,-421.778975,-421.772578,-421.771634,-421.809484,26.723,-1706.9681795611,-1718.063793699,-1727.5467097071,-1589.972891565
gdb_1876,CC1COC(=O)O1,5.93197,2.23861,1.73449,5.2552,50.06,-0.2898,0.0421,0.3319,700.9639,0.102611,-381.648857,-381.642579,-381.641635,-381.679327,22.184,-1296.6808325461,-1304.295026752,-1311.407213758,-1211.030246609
gdb_27917,c1c(cc(nc1O)O)O,2.00901,1.8053,0.95086,1.2863,68.21,-0.221,0.0049,0.2259,1129.288,0.102718,-473.91062,-473.903344,-473.9024,-473.942117,28.95,-1504.639197673,-1512.5163181501,-1520.2202461431,-1407.756200636
gdb_79560,OC1C2C3NC3(C#N)C12,2.58369,1.74699,1.24738,6.3772,69.76,-0.2729,0.0142,0.2871,981.2714,0.113488,-416.746403,-416.738983,-416.738039,-416.778259,28.544,-1525.996466488,-1534.6724059221,-1542.96932992,-1422.857204721
gdb_53496,CC#CCC([NH3+])C([O-])=O,4.33827,0.68944,0.62856,5.5392,77.28,-0.2523,0.0143,0.2666,1759.5148,0.146368,-439.0989,-439.088602,-439.087658,-439.13619,35.359,-1758.7772051281,-1768.3128318921,-1778.388743905,-1639.043467856
gdb_59463,CC(O)C1OC1C(C)O,2.96842,0.94842,0.91831,2.0823,75.33,-0.262,0.0675,0.3296,1425.3946,0.179594,-461.34073,-461.330355,-461.329411,-461.376369,38.226,-1922.1134052651,-1934.266372068,-1946.121272096,-1781.339291223
gdb_102955,OCC(COC=N)C#C,2.78666,0.89434,0.69518,4.2278,77.76,-0.2579,0.0063,0.2643,1566.7395,0.145173,-439.038206,-439.028033,-439.027089,-439.074546,35.55,-1720.6911738821,-1730.305239271,-1740.381151284,-1600.36130306
gdb_45664,O=C1CN=C2NC3C2C13,3.21239,1.79906,1.42167,4.6505,71.13,-0.2433,-0.0461,0.1971,894.1811,0.113711,-416.724388,-416.717936,-416.716991,-416.755114,26.303,-1512.181855853,-1521.465223999,-1529.761520488,-1408.333508916
gdb_102185,COC(CC#C)C1CC1,2.96958,1.02746,0.83458,0.9193,85.0,-0.2419,0.0518,0.2937,1430.1752,0.179717,-387.03105,-387.020697,-387.019753,-387.067128,37.371,-2001.138123671,-2013.30615069,-2025.161050718,-1861.1515334241
gdb_11269,CC1CN=C(N1)C=O,4.15023,1.50686,1.23327,2.731,67.85,-0.2318,-0.0673,0.1646,985.11,0.131321,-379.949094,-379.941507,-379.940563,-379.981136,27.757,-1556.692324241,-1566.151394907,-1575.041942419,-1449.425935781
gdb_60505,CC(N1CC1)C(=O)C#C,3.08784,1.13853,0.98082,2.0896,80.66,-0.2239,-0.0639,0.16,1251.9259,0.144675,-401.887935,-401.878341,-401.877397,-401.922917,34.661,-1763.0706217061,-1773.048642315,-1783.124554328,-1642.144617334
gdb_113141,OCC1OC1(C#N)C#N,2.52473,1.18605,0.89701,3.0377,64.92,-0.3049,-0.057,0.2479,1231.5547,0.087199,-452.719973,-452.711191,-452.710247,-452.754139,30.324,-1373.0781707691,-1379.121709948,-1386.232641936,-1284.5033928921
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_37130,C1C2C1C13CCCC21N3,3.10049,1.65999,1.63812,1.4946,80.64,-0.2369,0.0952,0.3322,949.3339,0.174836,-365.95978,-365.953029,-365.952084,-365.990399,29.065,-1944.4872386601,-1958.0270003531,-1969.288276867,-1807.7084744211
gdb_119951,CCCC1C(C)N1C=O,2.46696,0.93712,0.8095,3.7693,84.75,-0.2438,0.0115,0.2553,1554.7957,0.192288,-404.355027,-404.344549,-404.343605,-404.391071,37.204,-2055.4898157061,-2068.467329335,-2080.915225368,-1908.4883023481
gdb_105236,COC1(CC1C)C(C)O,2.05035,1.35357,1.09773,0.6252,81.85,-0.2372,0.0725,0.3097,1282.1722,0.202452,-425.404649,-425.393633,-425.392689,-425.440423,40.387,-2098.5563858851,-2112.0848524161,-2125.125744454,-1944.7520474581
gdb_17482,CC12CC3C(CO1)C23,3.37705,2.48148,1.94305,1.4572,70.26,-0.2344,0.0945,0.3289,770.9736,0.155333,-347.783956,-347.777415,-347.776471,-347.814083,26.938,-1750.275085687,-1762.1688912731,-1772.245430795,-1629.052269558
gdb_64934,CC1(CO1)C#CC1CN1,4.30363,0.70605,0.66074,1.0942,84.57,-0.2401,0.0205,0.2606,1724.5803,0.146154,-401.869424,-401.860073,-401.859129,-401.905441,33.37,-1751.454802607,-1761.585307903,-1771.661219916,-1631.17827005
gdb_14469,CC12C3CC1(C)CC23,2.74579,2.29017,1.89943,0.4822,78.83,-0.2313,0.0893,0.3207,857.0734,0.177222,-311.83396,-311.826299,-311.825355,-311.865201,30.479,-1917.986278572,-1930.9550070751,-1942.217538607,-1784.3475693691
gdb_44705,O=C1CC2NC(=O)CC12,3.19456,1.35616,1.15272,4.2983,69.23,-0.2516,-0.0358,0.2157,1060.4327,0.125457,-437.941389,-437.933983,-437.933039,-437.973868,28.349,-1660.2802549431,-1669.853532247,-1678.74345225,-1550.898533644
gdb_73216,CC12CCC1CNC2=O,2.10987,1.87525,1.42407,3.5836,78.34,-0.2341,0.035,0.2691,1029.3289,0.172877,-403.195052,-403.186759,-403.185815,-403.227763,32.154,-1955.446683345,-1968.0181986511,-1979.280102674,-1819.7246442621
gdb_75606,CC1=NCCCCCO1,2.28307,1.59206,1.11012,2.085,83.51,-0.2405,0.0173,0.2578,1188.8295,0.19561,-404.365978,-404.357063,-404.356119,-404.399259,34.374,-2062.361666765,-2076.319976961,-2088.767872994,-1913.62634604
gdb_15736,O=C(CC#N)C1CO1,2.952,1.74939,1.27033,4.7746,59.04,-0.2767,-0.0584,0.2183,926.7953,0.09387,-398.595443,-398.587689,-398.586744,-398.6287,26.438,-1347.386697291,-1354.0753157221,-1361.18624771,-1260.991258171
gdb_44650,N=C1CC2C=CC(=O)N12,2.57195,2.03239,1.23764,4.7808,72.92,-0.2602,-0.0547,0.2055,958.1137,0.11473,-416.837791,-416.83092,-416.829976,-416.869278,26.586,-1583.34325898,-1592.3637008551,-1600.660624853,-1479.9724463921
gdb_50385,O=CC1CC=C(C1)C#C,4.73027,0.84998,0.7442,2.3739,85.7,-0.2367,-0.029,0.2077,1459.5579,0.134584,-384.685221,-384.676536,-384.675592,-384.719351,31.836,-1784.8125535381,-1794.4730545931,-1803.955970601,-1670.345499303
gdb_1588,C(=O)C(=O)C(=N)N,5.34424,1.99511,1.45385,4.7634,50.48,-0.2472,-0.1063,0.1409,757.7211,0.076826,-376.587519,-376.580145,-376.579201,-376.619737,24.815,-1097.658195579,-1102.806906924,-1108.73310192,-1026.11526698
gdb_70049,CC12CC(C=O)=CC1O2,3.77864,1.11923,0.95148,3.1289,77.04,-0.2529,-0.0678,0.1851,1229.7195,0.134736,-421.837211,-421.829077,-421.828133,-421.869925,30.659,-1743.5117936851,-1753.51742469,-1763.000340698,-1627.9001630341
gdb_76412,CC1C(O)C1(O)C1CC1,2.89329,1.14439,1.02761,2.2147,79.38,-0.2253,0.0554,0.2808,1281.4399,0.180445,-424.19276,-424.182852,-424.181908,-424.227491,37.239,-1965.9367512981,-1978.383392313,-1990.238292341,-1824.848882756
gdb_109461,OCC1C(=O)CC11CN1,2.5795,1.33837,0.97524,2.2955,72.48,-0.2513,-0.0368,0.2145,1204.0422,0.146887,-439.054499,-439.045884,-439.04494,-439.088119,32.318,-1730.9151780191,-1741.50690243,-1751.582814443,-1608.878482717
gdb_31706,CCc1coc(n1)CN,4.43386,0.88595,0.75148,1.7556,77.89,-0.2308,0.0122,0.243,1532.7463,0.16018,-419.244735,-419.235384,-419.23444,-419.279999,33.305,-1838.0190416481,-1849.037472179,-1859.706380197,-1710.276407009
gdb_75605,CC1=CCOCOCC1,2.36982,1.50486,1.07071,2.2659,80.86,-0.2374,0.012,0.2494,1194.8557,0.183605,-424.220934,-424.212277,-424.211333,-424.253959,33.451,-1983.6161898641,-1996.847844638,-2008.7027446661,-1841.457790968
gdb_65946,CC1(OCC11CN1)C#N,2.20212,1.58039,1.37467,4.1747,72.45,-0.2677,-0.0025,0.2652,1038.5223,0.134993,-417.970229,-417.961611,-417.960667,-418.003548,31.856,-1666.1066760081,-1675.8079651481,-1685.290881156,-1550.5144981361
gdb_89955,CC1CC2(OCC12)C=O,2.78998,1.38365,1.0966,2.8378,76.02,-0.244,-0.0374,0.2066,1152.1077,0.157905,-423.003405,-422.994746,-422.993801,-423.037237,32.111,-1847.4574045171,-1858.9106987851,-1869.5789792941,-1719.176367156
gdb_65671,OC1(CC=O)C2CC1O2,3.77892,1.09564,0.98061,4.1474,69.17,-0.246,-0.0152,0.2308,1202.5894,0.133024,-458.890326,-458.881922,-458.880978,-458.923813,31.447,-1640.1660814571,-1650.001657523,-1659.484573531,-1524.783491591
gdb_129726,c1(c(nnoc1=O)O)N,2.46102,1.92445,1.08025,4.9118,64.87,-0.2292,-0.0805,0.1487,988.5821,0.07629,-505.933166,-505.925352,-505.924408,-505.965285,29.041,-1221.578672899,-1227.339833028,-1233.8577690111,-1137.840734394
gdb_17837,NC(=O)N1C2CCC12,5.15025,1.47621,1.24892,3.0395,66.07,-0.2311,0.0364,0.2674,965.4998,0.131419,-379.913049,-379.905693,-379.904749,-379.94501,27.817,-1534.073762336,-1543.677787581,-1552.568335093,-1426.756545647
gdb_124924,CC1=C(C)C(=N)N=NO1,2.3285,1.84376,1.04216,2.8852,78.84,-0.2392,-0.0736,0.1656,1102.9213,0.122169,-434.036421,-434.027571,-434.026627,-434.070483,31.717,-1559.038580392,-1567.7051071911,-1576.5950271941,-1450.2900156741
gdb_107201,CCC12CC3CC3C1O2,3.81318,1.21806,1.10611,1.7809,81.06,-0.2495,0.0821,0.3316,1195.3565,0.183309,-387.078965,-387.070769,-387.069825,-387.111653,32.619,-2031.205217406,-2044.7267813381,-2056.581681366,-1889.0913716491
gdb_120009,CCCC1N(C)CC1=O,2.35406,1.05848,0.7886,2.6606,83.85,-0.2195,-0.0204,0.1991,1517.188,0.192079,-404.342573,-404.332415,-404.331471,-404.378142,36.782,-2047.6748186201,-2060.8531351291,-2073.301031162,-1900.3752384871
gdb_124102,c1c2c(no1)OCOC2,3.72452,1.60272,1.15583,4.1029,62.61,-0.2564,-0.0131,0.2433,971.0572,0.103822,-473.806335,-473.800007,-473.799062,-473.837208,24.474,-1439.1994216081,-1447.671420617,-1455.374721101,-1341.924858955
gdb_74745,CC1=CC2OC1C(C)=C2,2.36336,1.77101,1.30011,2.0014,79.82,-0.2058,-0.0047,0.2011,1062.3782,0.159189,-385.876514,-385.868441,-385.867497,-385.908792,31.714,-1904.508012761,-1916.3296548121,-1926.99856283,-1775.5078500861
gdb_95834,CC1COCC(O)CO1,2.77225,1.24158,0.95832,1.0975,74.86,-0.2475,0.063,0.3105,1275.8706,0.182531,-461.349535,-461.340351,-461.339407,-461.383224,34.957,-1927.6386220101,-1940.538952032,-1952.39385206,-1785.640865418
gdb_37663,C1C2C3C4C5C3C1C2N45,3.66963,2.09601,2.06293,1.6037,75.71,-0.2338,0.0952,0.329,777.0809,0.152852,-364.766997,-364.761878,-364.760934,-364.796077,23.732,-1823.8567910271,-1836.6435419201,-1846.719453933,-1699.4832522091
gdb_72871,CC12CCN1C(C2)C=O,2.97165,1.29632,1.09427,3.0794,79.44,-0.2224,-0.0212,0.2012,1174.6779,0.169899,-403.120375,-403.11166,-403.110716,-403.15435,32.792,-1908.5861937521,-1920.89290026,-1932.154804283,-1773.6573260451
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_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_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_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_39891,C1CC11C2COC1C=C2,2.77372,1.81455,1.60547,1.4999,78.81,-0.2335,0.0097,0.2432,934.817,0.161507,-385.86627,-385.859373,-385.858428,-385.897091,29.069,-1898.079810565,-1910.6394032001,-1921.307683709,-1768.165367277
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_32737,CCCc1c(nc[nH]1)O,3.1801,0.9801,0.79064,2.7428,79.17,-0.1907,0.0329,0.2236,1468.5678,0.160231,-419.257973,-419.248778,-419.247834,-419.292704,33.715,-1846.3260057901,-1857.4423277251,-1868.1112357431,-1718.2489088541
gdb_63514,CC1(C)OC11C2CC1C2,3.14464,1.29487,1.25751,1.7241,83.25,-0.2487,0.0899,0.3386,1145.355,0.181422,-387.030773,-387.022173,-387.021228,-387.063471,33.945,-2000.9643036781,-2014.232353974,-2026.086626493,-1858.856733011
gdb_8996,C#CC(=O)COC=O,7.3584,1.01222,0.92199,6.0333,59.8,-0.2812,-0.0824,0.1989,1152.8232,0.080299,-418.464859,-418.456674,-418.455729,-418.498405,27.406,-1277.7150005301,-1283.244609838,-1289.762545821,-1198.238475644
gdb_74998,CC1=NC2CCC2CO1,2.94465,1.50014,1.19887,1.6455,80.4,-0.2338,0.0326,0.2664,1108.1866,0.172769,-403.165002,-403.156927,-403.155982,-403.197642,31.208,-1936.5900378951,-1949.2983501631,-1960.559626677,-1800.823445673
gdb_121962,CCCCN(C)CC#N,5.2589,0.55008,0.53089,4.2876,88.44,-0.2347,0.0237,0.2584,2135.7059,0.204269,-384.474896,-384.463836,-384.462892,-384.512045,38.849,-2118.437753532,-2131.9386096671,-2144.979501705,-1965.392073486
gdb_16585,CC1C2C1C(=O)C2O,3.31638,1.80268,1.49947,2.7988,65.34,-0.2407,-0.0171,0.2236,888.858,0.129496,-383.723152,-383.715394,-383.71445,-383.755209,28.818,-1575.7867956021,-1585.1391897381,-1594.02973725,-1468.890009943
gdb_5353,c1cnc(nc1)C#N,6.07584,1.65313,1.29955,6.1189,65.05,-0.2812,-0.0795,0.2016,844.1499,0.075174,-356.501918,-356.496052,-356.495108,-356.532068,21.294,-1264.842280904,-1270.938530839,-1276.864098326,-1189.763966599
gdb_22433,ON=C1CC23CN(C2)C13,4.66686,1.13541,1.07619,2.032,78.89,-0.2185,-0.0128,0.2057,1134.9257,0.135807,-417.801008,-417.793664,-417.79272,-417.83272,29.457,-1559.9189755191,-1570.419711125,-1579.902627133,-1443.3183906841
gdb_17861,CC1OC11C2CC1C2,4.40375,1.69157,1.51992,1.7358,72.45,-0.2518,0.101,0.3528,904.8825,0.153988,-347.734813,-347.727758,-347.726814,-347.765794,27.868,-1719.4374109,-1731.00867686,-1741.085216382,-1598.750487457
gdb_29661,Cc1c(oc(=O)n1C)O,2.35939,1.68968,0.99766,3.6954,67.99,-0.1923,0.0479,0.2401,1135.3488,0.122731,-475.08225,-475.072903,-475.071959,-475.116471,32.622,-1611.995947429,-1620.350602255,-1629.240522258,-1503.451323136
gdb_57183,CC(=O)C(O)C(C)(C)C,2.20699,1.29559,1.07242,2.4476,81.57,-0.2342,-0.0164,0.2177,1284.5689,0.200836,-425.452707,-425.441281,-425.440336,-425.488957,42.188,-2128.713213407,-2141.984401248,-2155.024665777,-1975.2075692641
gdb_47342,N=C1CC(OCO1)C#C,3.46392,1.17922,0.91329,1.8622,72.99,-0.268,0.0012,0.2692,1219.1539,0.124351,-437.855871,-437.847794,-437.84685,-437.888791,30.289,-1606.616940281,-1615.769159046,-1624.6590790491,-1497.511950451
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_103612,CCC1(O)CC(C)C1=O,2.61988,1.18658,1.0487,1.4326,79.13,-0.2265,-0.0251,0.2014,1288.5604,0.179681,-424.242017,-424.231745,-424.230801,-424.277371,37.601,-1996.845962111,-2009.06418985,-2020.919089878,-1856.149031676
gdb_55813,CC(=N)OC1C2CCC12,3.48091,1.08383,1.00025,1.149,80.33,-0.2467,0.0337,0.2804,1288.9701,0.170844,-403.127763,-403.118891,-403.117946,-403.162294,32.933,-1913.222230244,-1925.430417839,-1936.691694353,-1778.642257541
gdb_106646,CCC12CC1(C)C(=O)O2,2.66419,1.30502,1.04973,4.3891,76.39,-0.2642,0.0081,0.2723,1221.3887,0.157463,-423.042816,-423.033582,-423.032638,-423.076928,33.9,-1872.1881617161,-1883.2806383091,-1893.9495463271,-1744.0828268751
gdb_91932,CC1(O)C2CC2CC1O,2.09597,1.71922,1.50855,1.4892,77.34,-0.2592,0.0717,0.3309,1037.9709,0.182167,-424.226071,-424.217181,-424.216237,-424.258621,35.776,-1986.8397035971,-1999.925148774,-2011.780048802,-1844.383237926
gdb_55908,NC(=O)NC1CC1C=O,2.5912,1.05841,0.88498,5.4641,70.82,-0.2408,-0.0159,0.2249,1333.496,0.135257,-455.176589,-455.16733,-455.166386,-455.212052,33.355,-1658.923580485,-1668.222008847,-1677.704924855,-1544.420758237
gdb_111795,OCC1C2COC1C2O,2.48877,1.37235,1.11507,1.7945,70.44,-0.2366,0.0595,0.2961,1147.0909,0.160016,-460.118967,-460.110632,-460.109688,-460.151954,32.157,-1783.2977468121,-1794.953726487,-1805.622634505,-1654.230440674
gdb_111683,CCC1C2C(O)CCN12,2.35486,1.36319,1.18011,2.0994,81.17,-0.2178,0.065,0.2828,1200.2069,0.195116,-404.325687,-404.316537,-404.315592,-404.359673,34.895,-2037.0787016461,-2050.8895472271,-2063.336815751,-1888.785774766
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_4847,CNc1cnc(o1)O,5.12511,1.42279,1.18218,1.0884,60.37,-0.2185,0.0232,0.2417,983.812,0.108209,-415.883086,-415.875722,-415.874778,-415.915127,26.637,-1378.93847732,-1386.759749496,-1394.464304998,-1284.786399451
gdb_12348,OC1CN=CNC1=N,3.27375,2.23595,1.38529,4.0405,64.29,-0.2475,-0.0184,0.2291,845.4506,0.121394,-396.001485,-395.99453,-395.993586,-396.032507,26.707,-1440.963976916,-1449.930453017,-1458.228004524,-1339.4349032431
gdb_33559,C#CC1(C=CCO1)C#C,2.17023,1.66857,1.22096,1.8205,79.27,-0.2531,-0.0008,0.2523,1061.6498,0.109569,-383.405413,-383.396855,-383.395911,-383.438774,31.999,-1609.5731351801,-1617.53622439,-1625.833148388,-1507.994488296
gdb_131728,OCC1=NNC(=N)C=C1,4.78625,1.01929,0.84475,3.3086,78.72,-0.2063,-0.0482,0.1581,1303.1442,0.125617,-434.066044,-434.0578,-434.056856,-434.099475,30.422,-1577.627279499,-1586.674076752,-1595.563996755,-1468.4827566021
gdb_58745,CC(C)C12CC(N1)C2=O,2.53704,1.45217,1.13851,3.4104,79.4,-0.2451,0.0009,0.246,1156.5118,0.169849,-403.09996,-403.09095,-403.090006,-403.133812,33.999,-1895.7755975171,-1907.8971888701,-1919.159092893,-1760.7695462031
gdb_45094,O=C1CC2OC2C2CC12,2.73337,1.74436,1.24752,2.2313,71.24,-0.2376,-0.0166,0.221,993.2665,0.137474,-421.825263,-421.818189,-421.817245,-421.856954,28.153,-1736.0143161531,-1746.6851066981,-1756.168022706,-1619.760743795
gdb_47573,O=C1COCC2OC2C1,2.598,1.58681,1.08932,1.5186,67.82,-0.2401,-0.0328,0.2072,1076.5671,0.136632,-458.948486,-458.940862,-458.939918,-458.980933,29.031,-1676.6620048971,-1686.987037983,-1696.469953991,-1560.626805671
gdb_34149,N#CC12CN3C1CCC23,2.78111,1.66845,1.34844,2.5324,76.48,-0.2561,0.016,0.2721,982.8285,0.138991,-380.828959,-380.82209,-380.821146,-380.860263,27.34,-1714.134332341,-1724.933762231,-1734.416678239,-1597.533747506
gdb_54024,C(=N)N(C(=O)N)C(=O)N,2.25906,1.68049,0.96364,1.3954,65.55,-0.27,-0.0136,0.2563,1132.2863,0.11343,-487.355711,-487.347074,-487.34613,-487.389861,31.729,-1474.115904895,-1482.026283349,-1490.323207347,-1371.543911264
gdb_36800,N#CCCNCC1CN1,8.39316,0.4841,0.47568,3.2433,81.71,-0.2452,0.0334,0.2786,2232.6681,0.171565,-399.301842,-399.292037,-399.291092,-399.338102,34.315,-1861.583259616,-1873.205353805,-1884.466630319,-1727.728059808
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_125826,CC1=NON=C(N)C1=N,2.505,1.77965,1.05055,3.2213,74.31,-0.2401,-0.0679,0.1722,1076.8841,0.112592,-450.069016,-450.060985,-450.060041,-450.10145,30.568,-1430.888064903,-1439.17934132,-1447.476265318,-1327.4952895
gdb_122880,CCCOCC(C)(C)C,3.77251,0.61336,0.60626,0.8513,94.07,-0.2495,0.0791,0.3286,2082.4768,0.248469,-390.704855,-390.692648,-390.691704,-390.742874,44.016,-2422.9289656741,-2439.2649074711,-2454.677783529,-2244.04748508
gdb_15132,O=CCC#CC1CO1,10.03805,0.67222,0.65883,2.0856,69.35,-0.2548,-0.0344,0.2204,1610.8646,0.104301,-382.489311,-382.480841,-382.479897,-382.524784,27.93,-1429.392083447,-1436.5205856871,-1444.225141189,-1338.009830304
gdb_120508,COCC1OC(C)C=C1,3.92662,0.8433,0.78447,1.1183,82.14,-0.2324,0.0168,0.2492,1560.0104,0.18106,-424.221959,-424.212282,-424.211338,-424.257314,34.878,-1984.2593865891,-1996.850982183,-2008.705882211,-1843.563083663
gdb_30503,CN=c1[nH]ccn1C=O,2.74434,1.40075,0.93285,4.8911,77.27,-0.1963,-0.0223,0.174,1202.7957,0.124185,-434.110688,-434.101781,-434.100837,-434.144924,31.086,-1605.641791295,-1614.272550081,-1623.162470084,-1497.002413143
gdb_110355,CCC1C2C1C(O)C2O,3.09614,1.0652,0.94942,1.4256,78.54,-0.2434,0.0612,0.3046,1336.3309,0.18208,-424.19057,-424.181328,-424.180384,-424.224558,35.424,-1964.5625065881,-1977.4270685971,-1989.281968625,-1823.0083988591
gdb_95408,CC1=CCCC(O)CC1,2.78114,1.14336,0.88591,1.203,88.15,-0.2274,0.027,0.2544,1386.1569,0.206707,-388.312003,-388.302656,-388.301712,-388.345701,36.511,-2177.0960398341,-2191.6724463951,-2204.713338433,-2022.2450163951
gdb_96678,C[NH+]=C(N)NCC([O-])=O,4.6987,0.71121,0.6254,8.1724,73.49,-0.2322,0.028,0.2603,1724.4324,0.147019,-472.448527,-472.438405,-472.437461,-472.484796,35.412,-1680.620331669,-1690.265144999,-1700.341057012,-1559.62969387
gdb_90853,OC1CN2C3C=CC1C23,3.02056,1.83085,1.50801,0.921,74.13,-0.2168,0.002,0.2188,913.1573,0.15049,-401.924211,-401.917394,-401.91645,-401.955047,28.376,-1785.83413819,-1797.5547512921,-1807.630663305,-1662.306481504
gdb_20603,Cc1c([nH]nc1N)N,3.28264,2.01468,1.26466,3.0329,68.07,-0.1892,0.0482,0.2374,932.2218,0.131994,-376.124265,-376.115641,-376.114696,-376.157053,31.191,-1505.738593441,-1514.546309765,-1523.436229768,-1398.5801365291
gdb_111761,CCC1N2CCC12CO,3.31659,1.04151,0.93968,2.0097,81.95,-0.2301,0.0793,0.3094,1363.0714,0.194313,-404.303807,-404.294359,-404.293415,-404.338173,35.682,-2023.348804726,-2036.972652625,-2049.420548658,-1875.294331266
gdb_117393,C1CC1OC(=O)CCO,5.52411,0.65101,0.61486,0.4393,73.57,-0.2666,0.0151,0.2817,1820.2324,0.156792,-460.173604,-460.163564,-460.162619,-460.210813,34.73,-1817.5829560451,-1828.1690328751,-1838.8373133841,-1691.164992905
gdb_33375,N#CC#CCC1CCO1,5.98565,0.62199,0.5812,6.7421,84.12,-0.2634,-0.0377,0.2258,1819.9377,0.124073,-400.71667,-400.707902,-400.706958,-400.751656,30.437,-1655.9429127351,-1664.6621502901,-1673.552070293,-1548.3903801711
gdb_3113,C#CC12CN1CC2,6.05924,2.17619,1.88376,1.6551,64.85,-0.2335,0.0191,0.2526,696.3935,0.113408,-287.358011,-287.351719,-287.350774,-287.387818,24.239,-1375.253116963,-1383.748333805,-1391.452889307,-1282.96097577
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_76286,CC1N(C)C(=O)OC1=N,2.4054,1.68176,1.05578,3.3929,70.92,-0.2601,-0.0025,0.2576,1117.9207,0.136185,-455.215518,-455.206749,-455.205805,-455.249247,31.504,-1683.351878346,-1692.957786118,-1702.440702126,-1567.760955492
gdb_41193,C1CC23CC(OCC2)C13,2.82755,1.68812,1.53978,1.3753,82.86,-0.2283,0.0723,0.3005,982.4172,0.185543,-386.99711,-386.990151,-386.989207,-387.027895,30.041,-1979.8404682111,-1994.1382607761,-2005.993160804,-1836.5324728271
gdb_129633,C(CO)c1c(nn[nH]1)N,3.22295,1.00883,0.81467,3.5235,71.21,-0.209,0.007,0.216,1365.2532,0.137294,-451.31666,-451.307578,-451.306633,-451.351429,32.36,-1585.9442837851,-1595.353153731,-1604.83544223,-1470.645780125
gdb_42348,C1CN1C(=O)C2COC2,4.15976,0.96384,0.90382,4.0282,73.92,-0.2475,-0.01,0.2375,1326.7852,0.147687,-439.053002,-439.044363,-439.043419,-439.088146,30.344,-1729.9757970461,-1740.552461241,-1750.628373254,-1608.89542546
gdb_44958,O=C1CC2OC1CCO2,2.632,1.77747,1.56081,1.0197,66.17,-0.2419,-0.0288,0.2131,916.5396,0.138331,-458.992406,-458.985611,-458.984666,-459.02352,27.418,-1704.2222001771,-1715.0674382241,-1724.5497267231,-1587.350531454
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_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_95213,CC1OCC2CC2C1C,2.38989,1.65554,1.15899,1.2339,84.74,-0.243,0.0778,0.3209,1159.5801,0.207394,-388.291422,-388.282736,-388.281792,-388.324282,34.88,-2164.1812771051,-2179.172467115,-2192.213359153,-2008.804401124
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_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_80568,CC1C2OC(C)OC12C,2.32563,1.55448,1.25168,0.9811,78.81,-0.2388,0.0894,0.3282,1141.6011,0.180596,-424.224018,-424.214585,-424.21364,-424.257924,35.395,-1985.5514276201,-1998.29613541,-2010.150407929,-1843.945864153
gdb_25590,c1cnc([nH]1)COC=O,4.36529,0.90594,0.83957,2.0844,68.35,-0.2336,-0.0055,0.2281,1338.3112,0.113832,-454.000419,-453.992375,-453.991431,-454.0351,28.033,-1548.7179398691,-1557.0016861781,-1565.298610176,-1447.095367355
gdb_10730,CCC1(CO1)C(C)C,2.78,1.47431,1.34946,1.6884,77.41,-0.2571,0.0846,0.3417,1101.27,0.198166,-350.198522,-350.188821,-350.187877,-350.232806,35.897,-2009.7337419531,-2023.1988300751,-2035.647353617,-1864.377557193
gdb_39501,C1C2COCCCOC12,2.32889,1.79423,1.21886,2.1685,78.75,-0.2281,0.0792,0.3074,1086.3584,0.184489,-424.196734,-424.188795,-424.187851,-424.228961,31.77,-1968.4304720641,-1982.1126783001,-1993.967578328,-1825.7713209861
gdb_35321,N#CC1CC2(CN2)C=C1,4.42523,1.01532,0.91565,3.8916,79.59,-0.2479,-0.0074,0.2405,1261.3795,0.137696,-380.868117,-380.86033,-380.859386,-380.90082,29.748,-1738.706329763,-1748.929706391,-1758.412622399,-1622.9836300191
gdb_88462,CC1CC1C1(O)COC1,2.98445,1.13445,1.09122,0.7816,78.7,-0.2513,0.0583,0.3097,1242.7355,0.181384,-424.18705,-424.177723,-424.176779,-424.22128,35.231,-1962.3536749081,-1975.1648986521,-1987.0197986801,-1820.951424357
gdb_76834,CC1C(C)N2CC(=O)C12,2.34689,1.60641,1.27708,2.3795,78.19,-0.2248,-0.0274,0.1974,1085.3237,0.170202,-403.123048,-403.114367,-403.113423,-403.156517,33.273,-1910.263525309,-1922.5915671231,-1933.853471146,-1775.017138048
gdb_65517,CC1(OC2CC12)C1CO1,3.01133,1.49035,1.2524,1.6279,74.52,-0.236,0.0787,0.3147,1064.2069,0.1578,-422.959602,-422.951366,-422.950422,-422.99219,31.999,-1819.9706277901,-1831.689358365,-1842.358266383,-1690.908969233
gdb_52121,O=COCC12CC1CC2,4.35211,0.84803,0.81365,4.282,77.35,-0.2656,0.0104,0.2761,1447.4462,0.158888,-423.018267,-423.009605,-423.008661,-423.052877,31.613,-1856.783443275,-1868.2348550161,-1878.903763034,-1728.990607916
gdb_30948,CCc1c(oc(=O)o1)N,2.3627,1.40783,0.93406,4.591,68.13,-0.2327,0.0177,0.2504,1231.6077,0.123874,-475.080912,-475.072207,-475.071263,-475.114688,31.452,-1611.1563403871,-1619.913855991,-1628.803775994,-1502.332474589
gdb_88564,OC1CC1C12CC1OC2,3.46328,1.13091,1.07634,1.3452,74.88,-0.2285,0.0687,0.2971,1186.4292,0.158388,-422.951825,-422.943335,-422.942391,-422.985615,32.343,-1815.0904902971,-1826.6498335861,-1837.318741604,-1686.783097558
gdb_50460,C1CN(C=CC1=O)C=O,4.50742,1.04257,0.87095,2.7538,77.86,-0.2463,-0.062,0.1842,1252.6843,0.125948,-437.95077,-437.9431,-437.942156,-437.983253,28.648,-1666.166916872,-1675.5745318001,-1684.464451803,-1556.787705609
gdb_36064,C1C(CO1)(CC#N)C#N,2.21224,1.42145,1.04461,4.3401,69.13,-0.289,-0.006,0.283,1137.5509,0.11242,-416.804245,-416.795757,-416.794813,-416.83812,29.743,-1562.292842066,-1570.298601888,-1578.595525886,-1460.42052097
gdb_8173,CC1=CC2CC1(C)C2,2.83692,2.36903,1.63917,0.3836,80.1,-0.2104,0.0262,0.2366,885.5336,0.177419,-311.85156,-311.843903,-311.842959,-311.882829,30.665,-1929.030436972,-1942.0016755111,-1953.264207043,-1795.4092980211
gdb_84999,CC1=C(C)C(=O)CC1O,2.26006,1.53451,0.96267,3.1834,80.77,-0.233,-0.0369,0.1961,1226.7567,0.157256,-423.078371,-423.068577,-423.067633,-423.113563,35.115,-1894.4992442111,-1905.2403157641,-1915.909223782,-1767.0716190901
gdb_92669,CC1CC=C(C#N)C1=O,3.21113,1.2438,0.94107,6.2921,78.62,-0.262,-0.0785,0.1835,1211.0138,0.124422,-400.808119,-400.799761,-400.798817,-400.84165,30.326,-1713.327983276,-1722.3044995211,-1731.194419524,-1604.8624251171
gdb_103226,OCC1(O)C2C3OC2C13,3.97605,1.24881,1.12543,3.5623,67.34,-0.2278,0.0537,0.2814,1083.266,0.13465,-458.852045,-458.844304,-458.84336,-458.884125,30.551,-1616.1444094281,-1626.3960239611,-1635.8789399691,-1499.878914399
gdb_15416,OCCC1OC1C=O,4.70016,0.9173,0.82005,1.3704,62.82,-0.2637,-0.0448,0.2188,1338.8491,0.127914,-420.851937,-420.843234,-420.84229,-420.886272,29.923,-1519.9246894041,-1528.6834600261,-1537.574007538,-1414.201345575
gdb_128601,COc1c[nH]nc1C#N,2.28779,1.59605,0.94584,7.5513,71.71,-0.2392,-0.0272,0.212,1158.822,0.102546,-432.883731,-432.875799,-432.874855,-432.916641,28.475,-1463.566851096,-1471.032325669,-1478.7362536621,-1367.4663577821
gdb_106075,CCC12C3CN=C1OC23,3.00897,1.48451,1.33904,3.8736,76.53,-0.2145,-0.0546,0.16,1042.419,0.145944,-401.814318,-401.80629,-401.805346,-401.847072,30.814,-1716.8752916531,-1727.8359913561,-1737.911903369,-1594.5511972291
gdb_20961,CCOc1ccon1,7.43886,1.16616,1.02099,1.7452,63.79,-0.2492,0.0002,0.2494,1118.2572,0.118981,-399.791933,-399.78456,-399.783616,-399.824189,26.414,-1470.343320787,-1479.048125635,-1487.345677142,-1369.948783386
gdb_129627,C(C=O)c1c(nno1)N,3.21236,1.3381,0.99279,3.211,66.42,-0.2228,-0.0587,0.1641,1107.1173,0.099749,-469.985156,-469.976871,-469.975927,-470.018774,29.361,-1390.5360986581,-1397.7794350451,-1405.4833630381,-1294.623858044
gdb_104701,CCC1(CO)CC(=N)O1,2.36332,1.26101,0.98242,1.6567,76.62,-0.2619,0.024,0.2859,1278.1569,0.169802,-440.291918,-440.282408,-440.281463,-440.326496,35.399,-1879.5551173761,-1891.36232672,-1902.623603234,-1744.7486139241
gdb_87779,CC1OC11CC2(O)CC12,3.89348,1.054,1.034,2.9354,76.36,-0.2502,0.0763,0.3265,1243.1243,0.157181,-422.975414,-422.966738,-422.965794,-423.008361,33.714,-1829.8928000981,-1841.3354267131,-1852.004334731,-1701.056417272
gdb_58474,CC(O)C1(C)NC1(C)C,2.36886,1.19398,1.08926,1.9807,85.68,-0.2312,0.0688,0.3,1317.6098,0.214093,-405.534368,-405.522938,-405.521994,-405.570518,42.352,-2167.685287361,-2181.84251791,-2195.476405953,-2007.379328185
gdb_112074,CCC1C=CCN1C=O,2.51064,1.24762,0.88607,4.1072,82.3,-0.235,0.0048,0.2398,1335.6703,0.171302,-403.189263,-403.180214,-403.17927,-403.223583,33.112,-1951.814033744,-1963.9111522461,-1975.173056269,-1817.1016566421
gdb_43839,O=C1OC2(CC2)C2CC12,2.94898,1.5881,1.20685,4.3999,72.98,-0.2537,0.0102,0.2639,1036.3297,0.136814,-421.845435,-421.83821,-421.837266,-421.877079,28.812,-1748.6724277011,-1759.248464387,-1768.731380395,-1632.38936242
gdb_101427,OCC(O)C1OCC1=O,2.68834,1.05789,0.98662,1.3157,65.04,-0.2614,-0.0396,0.2218,1261.3278,0.133629,-496.077253,-496.068129,-496.067185,-496.111899,32.732,-1620.7886035371,-1630.171745614,-1639.654661622,-1505.8772729301
gdb_5754,C1C2C1C1=CN=CN21,5.67033,2.06524,1.73397,3.9886,67.08,-0.2166,0.0144,0.2309,736.7453,0.110426,-341.547911,-341.542368,-341.541424,-341.577471,22.079,-1441.964853771,-1450.9300748541,-1458.634630356,-1346.7679734171
gdb_84635,CC1C=CC2CC2C1=O,2.28174,1.76338,1.26603,2.8912,80.96,-0.2293,-0.014,0.2153,1061.4773,0.160427,-385.91545,-385.907389,-385.906445,-385.948116,31.425,-1928.9407031851,-1940.7698753441,-1951.438783362,-1800.1840140021
gdb_24290,C1C2OC2C2=COC=C12,4.0662,1.5385,1.20882,1.7725,70.31,-0.2251,0.0112,0.2362,969.4605,0.115424,-420.632443,-420.626289,-420.625345,-420.662895,25.064,-1615.3606506871,-1624.8316440241,-1633.128568022,-1511.70055645
gdb_114619,CCC12OC1CC2OC,2.20347,1.43105,1.00732,2.5047,79.43,-0.2441,0.0752,0.3193,1274.7844,0.180224,-424.183068,-424.173385,-424.172441,-424.218008,35.241,-1959.8549340701,-1972.44276461,-1984.297664638,-1818.898214909
gdb_67745,CC12C=CC34CC(C13)C24,3.09243,2.00126,1.44367,0.0816,83.76,-0.2157,0.0055,0.2212,941.049,0.159875,-348.651308,-348.644465,-348.643521,-348.681867,29.423,-1899.86507367,-1912.4591793001,-1923.128087318,-1770.0422466961
gdb_15380,CCCC1CC1C#N,3.62393,1.0804,0.90247,4.2349,76.68,-0.2843,0.0321,0.3164,1313.4917,0.165255,-327.940972,-327.93213,-327.931185,-327.975011,31.781,-1836.533100336,-1847.871560457,-1858.540468475,-1711.0275352821
gdb_17432,CC1C2C3CC1(C)N23,2.70764,2.51126,1.85684,1.7116,74.06,-0.2376,0.0811,0.3187,831.8127,0.166017,-327.881976,-327.874565,-327.873621,-327.91307,29.234,-1799.5125793721,-1811.7490048721,-1822.418540399,-1672.1590003131
gdb_7806,CN1CCOC(=N)C1,3.50564,1.801,1.25349,3.2186,70.61,-0.2267,0.0237,0.2504,974.6441,0.155649,-381.123287,-381.115725,-381.114781,-381.155072,28.575,-1665.657379564,-1676.909243443,-1686.985782965,-1544.858759519
gdb_6486,CC(=O)CC1(C)CO1,3.37759,1.53355,1.26284,2.6419,68.19,-0.2413,-0.0139,0.2274,1016.7993,0.150747,-384.94718,-384.938218,-384.937274,-384.981149,32.157,-1716.0237619401,-1726.397740728,-1736.47428025,-1596.955811717
gdb_44716,O=C1OC2CC(=O)NC12,3.48602,1.35806,1.16235,3.7896,61.73,-0.2609,-0.0119,0.2489,1018.1103,0.102808,-473.890047,-473.883106,-473.882162,-473.921962,26.108,-1491.7294550161,-1499.816791008,-1507.520719001,-1395.1087567411
gdb_107833,OCC12CC3C(OC1)C23,3.26697,1.44835,1.25854,2.857,73.76,-0.2239,0.066,0.2899,1042.6276,0.160481,-422.985685,-422.978024,-422.97708,-423.017743,30.39,-1836.3379450371,-1848.417493287,-1859.086401305,-1706.9437067101
gdb_11621,CC(C)OCC1CN1,5.02297,0.90751,0.85537,2.5345,76.41,-0.2432,0.0777,0.3209,1432.6234,0.1873,-366.23135,-366.221862,-366.220918,-366.266387,33.999,-1881.7294360611,-1894.439003347,-1906.294530884,-1743.223139545
gdb_122369,COCCC1C2CC1C2,5.19737,0.67225,0.66486,0.9561,87.88,-0.2504,0.0922,0.3426,1805.1457,0.206188,-388.225621,-388.216395,-388.215451,-388.260807,34.243,-2122.890557396,-2137.542892546,-2150.583784584,-1968.9732673491
gdb_84625,CC1C=CC2NC1C2=O,2.30497,1.84509,1.49532,3.2709,76.22,-0.2297,-0.0174,0.2123,973.8489,0.149332,-401.944751,-401.937229,-401.936285,-401.976463,29.893,-1798.72317305,-1810.0013923071,-1820.07730432,-1675.7452142481
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_40645,C1CC1N1C2COCC12,3.28215,1.23345,1.20397,0.8503,79.65,-0.2242,0.0957,0.3199,1147.3495,0.172545,-403.101175,-403.093377,-403.092433,-403.13378,30.497,-1896.5380209521,-1909.420153213,-1920.6820572361,-1760.749465915
gdb_113839,COC1CC1C1OC1C,2.97682,1.04042,0.8482,1.4179,80.42,-0.2402,0.083,0.3231,1425.751,0.18032,-424.180724,-424.170901,-424.169957,-424.216096,35.673,-1958.3840529741,-1970.8840322541,-1982.738932282,-1817.6984177011
gdb_101231,CCC(C)C1CC(C)C1,3.32141,0.77758,0.68751,0.1325,97.01,-0.2761,0.0861,0.3622,1813.5706,0.251014,-353.56528,-353.554287,-353.553343,-353.601574,41.243,-2472.020249762,-2489.1186149941,-2504.531491052,-2292.3123398151
gdb_75607,CC1=NCCCOCO1,2.39921,1.64777,1.14334,1.5413,76.97,-0.2446,0.0139,0.2585,1128.3684,0.171877,-440.292902,-440.284329,-440.283385,-440.325905,32.627,-1880.1725862321,-1892.5677715091,-1903.829675532,-1744.377756105
gdb_13566,CC1OC1C(O)C=O,4.25551,1.24781,1.08653,1.7956,62.22,-0.2715,-0.0424,0.2291,1088.6071,0.127628,-420.861627,-420.853111,-420.852167,-420.895255,30.039,-1526.0052516141,-1534.881366419,-1543.771913931,-1419.8382589221
gdb_22566,CC1C(O)C(C)C1=NO,2.15303,1.45761,0.99498,1.5936,78.97,-0.2408,0.0075,0.2483,1241.075,0.168327,-440.234592,-440.224469,-440.223525,-440.269687,37.246,-1843.5825364421,-1855.005082769,-1866.266986792,-1709.100455143
gdb_114005,CCC1OC1CCC=O,4.43689,0.59643,0.56853,3.0761,81.32,-0.2507,-0.0218,0.229,1979.7721,0.179538,-424.22222,-424.211788,-424.210844,-424.259683,36.045,-1984.4231664381,-1996.540992737,-2008.395892765,-1845.049652484
gdb_74844,CC1=CC2CC2C1(C)O,2.22798,1.70494,1.31685,1.3342,83.92,-0.2229,0.0221,0.245,1091.4887,0.181385,-387.095677,-387.086542,-387.085598,-387.128657,35.947,-2041.6921478141,-2054.6244807951,-2066.479380823,-1899.761534685
gdb_57561,CC(C)(C)CCNC=O,3.15947,0.7139,0.68505,3.6505,87.36,-0.2487,0.0349,0.2836,1785.6151,0.215341,-405.589383,-405.578122,-405.577178,-405.62692,40.878,-2202.2076949961,-2216.4709745661,-2230.104862609,-2042.7720908031
gdb_20122,CC(C1CC1)N1CC1,3.40142,1.51033,1.13872,0.8995,78.98,-0.2296,0.0851,0.3146,1108.337,0.188304,-329.083666,-329.075087,-329.074143,-329.116712,32.51,-1925.732249668,-1939.0128501441,-1950.868377681,-1786.2326064051
gdb_106994,COC12CC1C(C)C2=O,2.97731,1.30979,1.04037,2.5999,76.86,-0.227,-0.0128,0.2142,1206.0262,0.157185,-423.005588,-422.99632,-422.995375,-423.03972,33.853,-1848.8272566641,-1859.8983979511,-1870.56667846,-1720.7344720031
gdb_84057,OC1C=C(C#C)C2OC12,3.65828,1.21257,1.01311,1.8589,75.93,-0.242,-0.0451,0.1969,1141.2229,0.111828,-420.573288,-420.565549,-420.564605,-420.605528,29.898,-1578.2403557921,-1586.7167473641,-1595.013671362,-1475.702247647
gdb_97861,CCC#CC1OCCO1,4.20022,0.72001,0.71247,1.8632,80.18,-0.2472,0.0401,0.2873,1703.6201,0.158754,-422.996523,-422.986869,-422.985925,-423.035518,32.834,-1843.1388875791,-1853.9678103921,-1864.6367184101,-1718.0976791851
gdb_91074,OC1CC2C3CN3C2C1,2.76364,1.55647,1.50446,2.1347,76.61,-0.2213,0.0628,0.2842,996.7333,0.173615,-403.104006,-403.096572,-403.095628,-403.135631,30.523,-1898.3144989311,-1911.4250444681,-1922.686948491,-1761.9109850741
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_123637,C1C2NC2C2=C1N=NN2,4.07547,1.58243,1.24055,5.4617,70.52,-0.2361,-0.002,0.2341,952.4541,0.117183,-412.954803,-412.948661,-412.947717,-412.985245,24.854,-1495.8942322491,-1505.3715006761,-1513.668424674,-1391.5074825901
gdb_2077,C1COCOC1=O,5.08738,2.60857,1.82993,3.5055,49.93,-0.2687,0.0033,0.2721,656.8586,0.103425,-381.624381,-381.618434,-381.61749,-381.654462,21.446,-1281.3219222621,-1289.143821947,-1296.256008953,-1195.427235324
gdb_118851,CCN1CC1(C)COC,3.98261,0.74715,0.70443,0.4841,88.14,-0.2224,0.0831,0.3055,1755.8376,0.214428,-405.513844,-405.502695,-405.50175,-405.550539,39.909,-2154.806292645,-2169.1398532231,-2182.773113757,-1994.842325874
gdb_88353,CC1NC1C(C#C)C#C,2.14815,1.31358,0.89335,1.6237,83.67,-0.25,0.0361,0.2861,1317.7311,0.144519,-364.711562,-364.701709,-364.700765,-364.746623,36.17,-1789.070829612,-1798.886952899,-1808.962864912,-1668.450422123
gdb_85959,CC1CC([NH3+])(C1)C([O-])=O,2.93255,1.17601,0.99574,4.7951,74.91,-0.2492,0.0202,0.2694,1262.344,0.171025,-440.317286,-440.308096,-440.307151,-440.351278,34.961,-1895.4737656881,-1907.4817779121,-1918.743054426,-1760.299541962
gdb_28150,C1C=Cc2c1nc(o2)O,5.15266,1.29801,1.0435,2.4753,70.67,-0.1935,-0.0162,0.1773,1062.8644,0.102574,-436.717502,-436.710736,-436.709792,-436.748512,26.459,-1520.1317673741,-1528.32954495,-1536.033472943,-1423.199197126
gdb_57894,CC(C)C(=O)C1OC1C,2.37769,1.12685,1.07346,1.7665,79.28,-0.243,-0.0247,0.2183,1311.4289,0.179145,-424.233145,-424.222674,-424.22173,-424.26908,37.445,-1991.278702263,-2003.372055711,-2015.226955739,-1850.946354557
gdb_43216,O=C1C2CCC3CN2C13,2.8217,1.8372,1.63552,3.2489,74.25,-0.2292,-0.0236,0.2056,901.7088,0.150851,-401.923649,-401.917144,-401.9162,-401.95428,27.153,-1785.4814781321,-1797.397874042,-1807.473786055,-1661.825182101
gdb_116720,COC=NC1COC1=N,3.56917,0.89765,0.76295,1.0514,73.92,-0.25,0.0119,0.2619,1478.1752,0.134992,-455.127464,-455.118247,-455.117303,-455.162933,31.58,-1628.09720086,-1637.4219846001,-1646.904900608,-1513.598143666
gdb_84480,OC1C=CC2(OC12)C=O,4.12351,1.2076,1.04088,1.0807,67.05,-0.2666,-0.0513,0.2153,1104.7503,0.111573,-457.747737,-457.740021,-457.739077,-457.78012,29.012,-1551.03282057,-1559.5230173401,-1567.8199413381,-1448.3284225401
gdb_67076,CC12C3CC1(OC23)C#N,2.66957,1.61028,1.35203,4.7398,73.45,-0.2544,-0.0066,0.2479,994.4846,0.123898,-400.695871,-400.688234,-400.68729,-400.727894,29.273,-1642.8913530441,-1652.3203032781,-1661.210223281,-1533.479511313
gdb_92695,NC1=NCC(O)CC1=O,2.50047,1.55777,1.16029,1.0676,71.26,-0.2344,-0.0644,0.17,1074.2573,0.136656,-455.179202,-455.170673,-455.169728,-455.21223,32.499,-1660.563261502,-1670.319771434,-1679.802059933,-1544.532454839
gdb_113733,CCC1OC1C(O)C#N,3.39124,0.87042,0.77806,4.2178,73.47,-0.2818,0.0002,0.282,1496.3727,0.145196,-439.068814,-439.058865,-439.057921,-439.104963,34.735,-1739.897969354,-1749.6525967591,-1759.728508772,-1619.448244313
gdb_65057,CC1(CO1)C1(CO1)C#C,2.3346,1.50396,1.24794,2.523,73.97,-0.262,0.0181,0.2801,1080.6934,0.132144,-421.745993,-421.736936,-421.735992,-421.779716,33.773,-1686.2716777231,-1695.698117921,-1705.181033929,-1571.293203653
gdb_24851,N=C1NC(=O)C=NC=C1,2.38824,1.78894,1.0228,3.1609,76.46,-0.261,-0.1057,0.1553,1071.6945,0.103681,-432.903159,-432.895821,-432.894876,-432.936161,27.051,-1475.758095948,-1483.596310867,-1491.299611351,-1379.715333462
gdb_78321,CC1C2C3OCC3(C)N12,2.82544,1.63018,1.31354,2.0532,78.19,-0.2294,0.0704,0.2998,1044.5705,0.170837,-403.082731,-403.074505,-403.073561,-403.114965,32.388,-1884.9642449561,-1897.577803365,-1908.839707388,-1748.94288408
gdb_37019,C1C=CC23OC12CC=C3,3.36054,1.79665,1.48323,1.9113,76.26,-0.2369,-0.0109,0.226,914.9558,0.137615,-384.681842,-384.675314,-384.67437,-384.71225,27.56,-1782.6922006271,-1793.7062385951,-1803.189154603,-1665.889557894
gdb_48003,O=CC#CC1NC1C=O,3.20921,0.73696,0.63106,3.826,77.27,-0.2652,-0.0757,0.1895,1661.1285,0.098286,-436.633723,-436.624674,-436.62373,-436.66944,30.242,-1467.559690863,-1474.324865392,-1482.028793385,-1373.5808054781
gdb_90968,CC1CC23CC(C2)C3O1,3.65253,1.38184,1.29866,1.3715,82.78,-0.2479,0.0893,0.3372,1080.8734,0.184482,-387.0289,-387.021449,-387.020505,-387.060664,30.878,-1999.7889793211,-2013.7780374581,-2025.632937486,-1857.095315248
gdb_86446,CC1CC(C)OC(=N)C1,1.88987,1.58846,0.91145,3.2656,84.71,-0.252,0.0264,0.2784,1335.9277,0.194709,-404.388252,-404.378969,-404.378025,-404.422125,35.514,-2076.3388022311,-2090.0661891151,-2102.514085148,-1927.9749668341
gdb_4175,CC1C2CC2C1=NO,3.40608,1.81942,1.34827,1.1585,72.13,-0.2299,0.0148,0.2448,932.2433,0.141629,-363.793275,-363.785534,-363.784589,-363.825016,29.604,-1607.5186707141,-1617.7702852471,-1627.253201255,-1493.6860280781
gdb_31024,CCc1cc(oc1C)N,2.48387,1.22955,0.87486,1.3256,84.83,-0.1735,0.0442,0.2178,1375.9211,0.170294,-403.19315,-403.183275,-403.182331,-403.228153,36.056,-1954.2531612271,-1965.831957295,-1977.093861318,-1819.9693727721
gdb_62207,OC(COCC#C)C#C,2.20882,1.00654,0.96913,0.5906,75.3,-0.2513,0.0202,0.2715,1347.7618,0.131372,-421.726946,-421.716586,-421.715642,-421.76419,36.498,-1674.3195138001,-1682.928309771,-1692.411225779,-1561.550498919
gdb_4953,N=C1OC=COC1=N,3.23036,2.6061,1.44242,4.2052,60.63,-0.2366,-0.0485,0.1881,782.5266,0.08469,-414.660585,-414.654118,-414.653174,-414.691893,23.781,-1239.6597172251,-1246.266759486,-1252.785322978,-1158.418637031
gdb_31069,Cc1c(nc([nH]1)C)OC,2.23724,1.45812,0.89764,2.6039,81.82,-0.1788,0.036,0.2147,1318.147,0.15842,-419.256008,-419.245977,-419.245033,-419.291881,34.799,-1845.092950605,-1855.684675016,-1866.353583034,-1717.7324689471
gdb_73391,CC12CCC3C1C=CC23,2.62274,2.01956,1.49954,0.2711,85.9,-0.2151,0.016,0.2311,969.3904,0.185112,-349.945143,-349.937991,-349.937047,-349.975971,30.776,-2083.906560771,-2098.0838716081,-2109.938771636,-1940.8815719461
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_20307,C#Cc1cnncn1,6.37139,1.59989,1.27878,3.0543,68.23,-0.2464,-0.0918,0.1546,856.9385,0.072978,-356.413133,-356.406914,-356.40597,-356.443578,22.691,-1209.128894339,-1215.003633597,-1220.929201084,-1134.2356951891
gdb_49164,O=CC1=NC2CC(C2)O1,4.13023,1.29098,1.15781,3.8398,71.11,-0.2596,-0.0677,0.1919,1058.7501,0.126001,-437.885912,-437.878982,-437.878038,-437.917434,26.966,-1625.4679381501,-1635.3399097381,-1644.229829741,-1515.485690738
gdb_54677,C1C=C(C(=O)O1)C(=O)N,2.93931,1.47054,0.98623,2.0404,65.51,-0.2585,-0.0685,0.1899,1103.5243,0.102081,-473.911187,-473.903557,-473.902613,-473.943638,28.25,-1504.994995276,-1512.649977567,-1520.35390556,-1408.7106418251
gdb_54645,CC(=O)C1=CNC(=O)C1,4.10258,1.01866,0.82434,0.4496,75.76,-0.2323,-0.053,0.1793,1318.0313,0.123632,-437.961505,-437.952986,-437.952041,-437.995175,30.92,-1672.903225987,-1681.778085774,-1690.667378268,-1564.2688679071
gdb_1080,c1c2n(cn1)CC2,6.83236,2.87298,2.07586,4.057,59.93,-0.2157,0.0412,0.2569,601.861,0.105329,-303.497783,-303.49251,-303.491566,-303.526838,19.696,-1314.3571335671,-1322.602601827,-1329.714788833,-1227.970479573
gdb_119902,CC1N(CCO)C1(C)C,2.10825,1.12466,0.96383,3.1659,86.9,-0.2265,0.0745,0.3009,1418.5761,0.214965,-405.526116,-405.515157,-405.514212,-405.562055,40.56,-2162.507083093,-2176.959870381,-2190.593130915,-2002.068719518
gdb_107561,COC12CC1CC=C2C,2.08815,1.71973,1.2838,1.0093,84.08,-0.2219,0.0253,0.2472,1118.316,0.18182,-387.085004,-387.075954,-387.075009,-387.118314,34.616,-2034.9947442571,-2047.9804155031,-2059.834688022,-1893.271209098
gdb_5900,CC#CC(C)(O)C#N,3.0697,1.2377,1.07546,4.1247,70.54,-0.2759,-0.0008,0.275,1161.0612,0.115399,-362.646537,-362.63697,-362.636026,-362.681896,32.647,-1515.7818749861,-1523.1105525971,-1531.408104104,-1417.5905216841
gdb_58836,CC(O)C12OC1C1OC21,3.51767,1.30616,1.12635,2.119,67.02,-0.2563,0.0368,0.2931,1096.5961,0.133268,-458.861181,-458.853023,-458.852079,-458.893877,31.467,-1621.8773316521,-1631.867274932,-1641.35019094,-1505.998382167
gdb_92653,CC1OC2CCCOC12,2.68722,1.55552,1.233,1.5461,78.47,-0.2432,0.0869,0.3301,1104.7862,0.184095,-424.223429,-424.215266,-424.214322,-424.256087,31.897,-1985.1818248191,-1998.7234690391,-2010.578369067,-1842.7931301201
gdb_27792,Cc1cc(nc(=O)[nH]1)N,2.04287,1.80753,0.96506,6.4926,76.88,-0.2216,-0.0247,0.197,1169.9256,0.126043,-434.161377,-434.153066,-434.152121,-434.194164,31.388,-1637.449594996,-1646.4543491461,-1655.3436416401,-1527.9009563031
gdb_40989,C1CC23C1C1C2CCC31,3.6762,1.51263,1.44279,0.2538,87.33,-0.2252,0.0901,0.3153,1013.1981,0.185565,-349.858487,-349.851812,-349.850868,-349.889034,29.132,-2029.5291408671,-2044.0057734971,-2055.860673525,-1886.327822013
gdb_57509,CC(C)(C)OC(=O)C#N,3.033,1.03085,0.93008,4.765,74.52,-0.305,-0.0633,0.2417,1324.9739,0.144056,-439.133466,-439.123414,-439.12247,-439.168321,36.161,-1780.4676812221,-1790.1576752001,-1800.2335872131,-1659.205959535
gdb_115448,CCC1CCN(C1)C=O,3.91895,0.85717,0.73203,4.4188,84.34,-0.2349,0.0306,0.2655,1580.5106,0.19532,-404.397074,-404.387548,-404.386604,-404.432277,34.61,-2081.874686629,-2095.449588826,-2107.897484859,-1934.3454382021
gdb_13273,COC=NC1CCC1,6.39694,0.90105,0.83849,2.8059,76.78,-0.2412,0.0242,0.2654,1406.8995,0.164764,-365.042941,-365.034152,-365.033207,-365.077291,30.859,-1763.843712794,-1775.214803383,-1785.883711401,-1638.277279367
gdb_21072,Cn1c(c(cn1)N)N,3.45952,2.0283,1.30126,2.178,68.14,-0.1966,0.0417,0.2382,916.5246,0.132743,-376.111632,-376.103418,-376.102474,-376.143998,29.775,-1497.811272244,-1506.876267258,-1515.76681477,-1390.388006534
gdb_25347,c1c(ncoc1=O)C=O,3.3173,1.30105,0.93453,2.7871,65.21,-0.2818,-0.1152,0.1667,1121.0558,0.077623,-472.686216,-472.679092,-472.678148,-472.718343,25.475,-1364.1662879511,-1370.3616843081,-1376.8796202911,-1281.0495833561
gdb_131886,c1c[nH]c(c1N)N(=O)=O,2.77485,1.68464,1.04896,4.9114,73.86,-0.2135,-0.0617,0.1517,1043.9158,0.102451,-469.969442,-469.961902,-469.960958,-470.001343,28.855,-1380.675422232,-1388.386252824,-1396.090180817,-1283.685748665
gdb_31202,CNc1c(nc[nH]1)C#N,2.2474,1.59242,0.94391,8.0471,76.68,-0.2072,0.0056,0.2128,1178.1744,0.114734,-413.036046,-413.02766,-413.026716,-413.069646,29.984,-1546.874945936,-1554.9440841671,-1563.241008165,-1444.469869699
gdb_70454,OC12CC1OC2C1CO1,3.16647,1.30806,1.21118,1.3482,67.82,-0.2326,0.0661,0.2987,1075.9194,0.134622,-458.880137,-458.872154,-458.87121,-458.91272,30.535,-1633.7723922561,-1643.872149611,-1653.355065619,-1517.822534254
gdb_95192,CN1CCN2CC2C1=O,2.62671,1.69189,1.1267,3.2531,76.59,-0.23,0.019,0.249,1093.9534,0.161278,-419.214236,-419.205995,-419.20505,-419.247227,30.992,-1818.880644657,-1830.595610178,-1841.263890687,-1689.711682061
gdb_128413,CNCc1nc(no1)O,4.69579,0.86198,0.74194,3.725,67.63,-0.2378,-0.0184,0.2194,1485.8642,0.12467,-471.195643,-471.187053,-471.186109,-471.230056,30.328,-1522.2759656271,-1531.105017257,-1539.99493726,-1413.491632896
gdb_122828,CCCCOC(=O)CN,6.67176,0.50682,0.47916,2.0415,80.56,-0.2442,0.0181,0.2623,2332.5909,0.192479,-441.522792,-441.5114,-441.510456,-441.561622,38.525,-2024.0880103281,-2036.491353222,-2048.939249255,-1878.578713372
gdb_95923,CC1OCCC1(O)C#N,2.2458,1.55378,1.29262,3.7602,71.4,-0.2644,0.008,0.2724,1068.0711,0.146852,-439.099306,-439.090147,-439.089203,-439.13337,33.484,-1759.0319737821,-1769.282333297,-1779.35824531,-1637.2738924761
gdb_81922,CC1C2CN2C(=O)C1O,2.19538,1.95633,1.27896,3.1046,70.73,-0.2551,-0.0174,0.2376,1014.0375,0.148157,-439.090314,-439.082154,-439.08121,-439.122966,31.345,-1753.389412854,-1764.2666538601,-1774.342565873,-1630.7452888401
gdb_81662,CC1C2CC1NC(=O)C2,3.45976,1.2609,1.18408,3.9176,78.77,-0.2353,0.0315,0.2669,1132.1267,0.173201,-403.185967,-403.177997,-403.177053,-403.218286,31.822,-1949.74576408,-1962.5199647931,-1973.781868816,-1813.777741469
gdb_34650,C1CN=C(NC=N1)C#N,3.65756,1.23601,0.96278,2.851,75.54,-0.2583,-0.0616,0.1966,1155.901,0.115293,-413.008128,-413.000425,-412.999481,-413.040635,28.347,-1529.356149674,-1537.853876552,-1546.15080055,-1426.2652061
gdb_120611,CCOC1CC1(C)C=O,3.02444,0.8955,0.85465,2.7412,82.07,-0.2398,-0.0182,0.2216,1490.2464,0.179102,-424.225661,-424.215297,-424.214353,-424.261399,37.078,-1986.5824249071,-1998.7429218181,-2010.597821846,-1846.1264579281
gdb_61225,CC1(CO1)C(O)CC#C,3.4992,0.98365,0.84589,2.1116,77.44,-0.2534,0.0536,0.307,1381.1078,0.156029,-422.971744,-422.961987,-422.961043,-423.006416,36.47,-1827.5898420681,-1838.354131454,-1849.023039472,-1699.835912267
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_25294,c1cc([nH]c1)C(=O)C=O,3.27338,1.32524,0.94333,2.8371,75.8,-0.2364,-0.0919,0.1445,1146.7842,0.101891,-436.749909,-436.742304,-436.74136,-436.782591,27.561,-1540.4674515371,-1548.138749062,-1555.842677055,-1444.5840763371
gdb_78719,CC1C2C3N1CC23C#N,4.65377,1.16584,1.0565,3.5214,78.47,-0.2494,0.012,0.2614,1143.3926,0.136987,-380.813047,-380.805535,-380.804591,-380.844863,29.29,-1704.149409133,-1714.5453507361,-1724.028266744,-1587.870108906
gdb_13600,CN1CC1C(=O)CO,4.51836,1.21635,1.12718,2.0605,67.37,-0.2416,-0.0385,0.203,1094.9848,0.140492,-400.977551,-400.969059,-400.968114,-401.01081,30.57,-1586.477666435,-1596.2573942001,-1605.740310208,-1473.341558789
gdb_47994,O=CC#CC1CC(=O)O1,6.44141,0.62049,0.61172,1.6287,71.62,-0.2837,-0.0811,0.2026,1713.0599,0.087272,-456.557551,-456.549142,-456.548198,-456.592439,28.266,-1432.0320138101,-1438.3102413551,-1445.4211733431,-1344.2704875971
gdb_84652,CC1C2NC2C=CC1O,2.33861,1.79536,1.36767,3.1802,79.27,-0.2353,0.0037,0.239,1030.5401,0.173394,-403.13891,-403.130982,-403.130038,-403.170786,32.211,-1920.217073067,-1933.0176291581,-1944.279533181,-1783.9710639691
gdb_5311,CC(O)C1=NC=CN1,4.52071,1.58231,1.25229,4.1303,66.45,-0.2269,0.0244,0.2514,956.8037,0.131898,-379.963234,-379.955616,-379.954672,-379.995676,28.24,-1565.565301501,-1575.004919388,-1583.8954669,-1458.549916641
gdb_3605,OC1CC1C1CO1,4.92819,2.25016,1.8935,2.837,56.55,-0.2327,0.0828,0.3156,702.298,0.12489,-345.606444,-345.599788,-345.598844,-345.636975,25.074,-1406.3995261781,-1415.554254979,-1423.852433995,-1307.6722801901
gdb_130619,c1c(=O)c(=O)cnon1,2.6901,1.71611,1.04773,0.7936,64.96,-0.2839,-0.1337,0.1502,1002.5021,0.063403,-488.589334,-488.582014,-488.581069,-488.622741,25.826,-1154.767789669,-1159.951014009,-1165.875326478,-1078.831670561
gdb_127519,Cn1c(=O)ccc(n1)O,3.18495,1.44881,1.00202,2.8053,72.3,-0.2188,-0.0587,0.1601,1108.6773,0.113541,-453.991695,-453.983793,-453.982849,-454.024444,29.332,-1543.243551353,-1551.61640394,-1559.913327938,-1440.408631451
gdb_63334,CC1(C(=O)NC(=O)N1)C,2.55991,1.48362,1.17941,2.5993,69.44,-0.2605,-0.0053,0.2552,1083.9798,0.135826,-455.248324,-455.23941,-455.238466,-455.282019,32.982,-1703.9379386001,-1713.4528575671,-1722.935773575,-1588.32568044
gdb_40699,C1CC1N1CC1C1CO1,3.20228,1.23257,1.03785,1.4897,79.19,-0.2136,0.0886,0.3023,1211.2382,0.170406,-403.065699,-403.057101,-403.056157,-403.099676,32.443,-1874.276511668,-1886.656636729,-1897.918540752,-1739.348898979
gdb_123816,c1conc1OC2CC2,5.46338,0.97629,0.87645,1.6718,71.26,-0.2476,-0.0015,0.2461,1297.5654,0.124551,-437.853115,-437.845559,-437.844614,-437.886109,28.233,-1604.887525477,-1614.366676431,-1623.255968925,-1495.828971313
gdb_113674,CCC1OC1C(=O)OC,3.77674,0.86512,0.79615,2.6584,74.07,-0.2709,-0.006,0.265,1519.6754,0.1568,-460.176599,-460.166596,-460.165652,-460.212597,34.574,-1819.4623455001,-1830.0716401631,-1840.7405481811,-1692.284468961
gdb_7607,CC1CC1(O)C(C)=O,3.33421,1.57503,1.31264,2.4423,69.55,-0.2356,-0.011,0.2246,1008.4382,0.150583,-384.953423,-384.944254,-384.94331,-384.986997,33.406,-1719.941300627,-1730.185385052,-1740.261924574,-1600.625484349
gdb_101389,COC(C)C1CC=CC1,2.85903,1.07725,0.95534,1.2398,87.04,-0.2285,0.0369,0.2654,1377.7398,0.205318,-388.297966,-388.288165,-388.287221,-388.333078,36.308,-2168.287696001,-2182.579213476,-2195.620105514,-2014.3239702881
gdb_5429,c1nc(c(o1)N)C=O,3.67744,1.88895,1.24903,6.1718,61.03,-0.2277,-0.0342,0.1935,875.5928,0.084435,-414.697346,-414.690484,-414.68954,-414.728446,24.874,-1262.727575574,-1269.08675178,-1275.605315272,-1181.355973508
gdb_124316,CC(=O)Cn1cnnc1,4.75227,0.98001,0.88499,7.7205,70.27,-0.248,-0.0416,0.2064,1297.7754,0.12401,-434.093416,-434.084894,-434.08395,-434.128371,29.538,-1594.803455847,-1603.6758055981,-1612.565725601,-1486.6152566661
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_121659,COCCC(=O)N1CC1,5.02109,0.66596,0.60742,2.0806,78.32,-0.2484,0.0052,0.2536,1849.4021,0.168784,-440.271096,-440.260888,-440.259944,-440.308114,34.831,-1866.4891249781,-1877.8583330401,-1889.1202370631,-1733.213743486
gdb_98064,CC(=O)C(=O)C(=O)OC,3.19187,1.04088,0.93322,1.3054,63.83,-0.2505,-0.0988,0.1518,1301.3287,0.107835,-494.945689,-494.935366,-494.934422,-494.98361,33.146,-1538.5736293751,-1545.427282673,-1553.724206671,-1439.0883525151
gdb_38017,C1C2N=C3OC4C2N1C34,3.55157,2.24857,1.84532,2.324,67.83,-0.211,-0.0644,0.1466,754.335,0.114037,-416.640831,-416.635233,-416.634289,-416.670343,24.193,-1459.74908634,-1469.568347172,-1477.86527117,-1355.138943477
gdb_11023,CC1=CCC2(C)NC12,4.07409,1.65898,1.39246,1.5528,77.43,-0.2202,0.0255,0.2457,971.8522,0.165788,-327.923867,-327.916034,-327.91509,-327.955429,30.511,-1825.799558891,-1837.7711755931,-1848.44071112,-1698.739654044
gdb_23835,FC1=NC=NOC1=N,3.43103,2.4712,1.43654,1.0485,53.37,-0.2732,-0.0961,0.1771,747.6879,0.060354,-454.713207,-454.707207,-454.706263,-454.743747,21.672,-1027.516494577,-1032.638850544,-1037.971422026,-958.943566075
gdb_99774,CC(O)C(CO)C1CN1,1.82527,1.45515,1.02657,1.2443,77.26,-0.2472,0.0584,0.3056,1278.0402,0.194066,-441.444178,-441.434068,-441.433124,-441.479347,37.733,-1974.7570178021,-1987.964827234,-2000.412723267,-1826.950410397
gdb_9122,CCC#CC(=O)CC,5.19635,0.78533,0.69386,3.5498,79.98,-0.2517,-0.0422,0.2095,1650.9158,0.150747,-347.807845,-347.797844,-347.796899,-347.846483,33.437,-1765.265648188,-1774.9882726341,-1785.064184647,-1649.383561158
gdb_113462,CCC1OC11CC2OC12,4.43949,0.9403,0.93033,0.6525,75.96,-0.252,0.075,0.327,1349.8566,0.157467,-422.965935,-422.957399,-422.956455,-422.999465,32.193,-1823.9446422871,-1835.475120162,-1846.14402818,-1695.474097208
gdb_72732,OC12CCC11CCC2O1,2.71416,1.95503,1.58074,1.7493,74.89,-0.2262,0.0513,0.2776,918.8143,0.16027,-422.917403,-422.910432,-422.909488,-422.948041,30.321,-1793.490375499,-1806.002904959,-1816.671812977,-1663.2050743921
gdb_5119,Cc1ccn(c1O)C,3.42363,1.98199,1.2756,0.9997,71.99,-0.1746,0.0591,0.2337,953.1466,0.141357,-363.898963,-363.890061,-363.889116,-363.932788,31.237,-1673.838841906,-1683.36191849,-1692.844834498,-1561.313928026
gdb_1756,COCC1(CC1)O,5.59681,1.58984,1.45274,1.9112,61.47,-0.2438,0.08,0.3238,897.6015,0.146714,-346.825174,-346.817207,-346.816262,-346.857314,28.867,-1543.311949834,-1553.421119824,-1562.904663341,-1432.223404055
gdb_45420,O=C1OC2OCC1C=C2,2.76581,1.81163,1.77972,3.9028,63.91,-0.2556,-0.0267,0.2289,848.4129,0.11538,-457.800154,-457.793855,-457.79291,-457.830713,25.457,-1583.9249598231,-1593.304336846,-1601.600633335,-1480.075985377
gdb_130801,C(C#N)n1c(=O)onn1,3.23248,1.2696,1.01906,3.1385,56.96,-0.3082,-0.0739,0.2343,1076.0803,0.065509,-484.841666,-484.834272,-484.833328,-484.874929,25.193,-1152.233280818,-1157.369441983,-1163.294381961,-1075.846610248
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_48093,O=CC(=O)N1C2CCC12,3.14488,1.28493,0.97057,2.7732,73.01,-0.2485,-0.0773,0.1712,1180.6185,0.123116,-437.863146,-437.854971,-437.854027,-437.896622,29.421,-1611.182068256,-1620.272791139,-1629.162711142,-1502.42597343
gdb_17656,CC1(CCO1)C1CN1,3.19415,1.88025,1.55483,2.6691,70.27,-0.2387,0.0731,0.3117,908.7944,0.165774,-365.021438,-365.013409,-365.012465,-365.053901,30.094,-1750.350386767,-1762.1983841961,-1772.867919723,-1623.599843857
gdb_7973,CC1=CC(O)C(O)C1,3.56347,1.6001,1.24314,2.8901,69.92,-0.2497,0.0042,0.2539,1004.6735,0.153812,-384.955951,-384.947845,-384.946901,-384.988229,30.954,-1721.5276433791,-1732.438769871,-1742.5153093931,-1601.398575437
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_80216,OC1C2OC(=N)C12C#N,2.29972,1.63448,1.20351,4.7582,65.96,-0.2787,-0.0209,0.2578,1011.3072,0.088677,-452.712577,-452.704972,-452.704028,-452.744802,28.309,-1368.4371142051,-1375.219231477,-1382.330163465,-1278.644341359
gdb_64747,NC1(CC#C)COC1=O,2.69944,1.29534,1.11559,2.8958,69.91,-0.2456,0.0013,0.2469,1124.8821,0.122954,-437.865428,-437.856502,-437.855558,-437.899252,32.635,-1612.6140437941,-1621.233507418,-1630.123427421,-1504.0763221
gdb_119948,CC1C(CCO)C1C=O,1.93041,1.04365,0.79328,2.6823,80.72,-0.2426,-0.0181,0.2245,1516.4566,0.180319,-424.218964,-424.208535,-424.207591,-424.255171,37.021,-1982.3799971341,-1994.49970596,-2006.354605988,-1842.2183318761
gdb_7573,[NH3+]C1(CCC1)C([O-])=O,3.02387,1.9693,1.51645,4.8521,63.58,-0.2502,0.019,0.2692,880.415,0.143273,-401.024666,-401.01695,-401.016006,-401.056738,29.313,-1616.0427529701,-1626.3094277191,-1635.792971236,-1502.1617921411
gdb_39376,C1CC2OC2C=CC=C1,2.22015,1.95348,1.30168,1.6489,84.02,-0.2233,-0.02,0.2033,1029.379,0.161428,-385.875294,-385.867813,-385.866869,-385.906877,30.126,-1903.742451781,-1915.93557916,-1926.604487178,-1774.306170351
gdb_51457,O=CCC1C2C=CCN12,3.11395,1.28472,1.14918,2.6445,76.65,-0.2205,-0.0273,0.1932,1113.2346,0.147783,-401.930288,-401.922331,-401.921386,-401.963593,29.908,-1789.6475103831,-1800.652763225,-1810.728047729,-1667.669173418
gdb_11466,CCC1CC(O)CO1,3.44314,1.46023,1.3541,1.6958,71.09,-0.2406,0.0707,0.3114,1035.5301,0.17708,-386.149921,-386.141311,-386.140367,-386.183313,31.798,-1842.9029441951,-1855.274911639,-1866.537443171,-1710.1019595071
gdb_114130,COC1CC2(CC12)OC,4.33808,0.92212,0.85789,1.3141,80.09,-0.238,0.0863,0.3243,1434.1483,0.180721,-424.172538,-424.162997,-424.162053,-424.20714,35.01,-1953.2472643,-1965.9242011181,-1977.779101146,-1812.0784470971
gdb_63709,CC1(C)CC2(NC12)C#C,3.48013,1.14812,1.02459,1.2966,88.02,-0.222,0.0325,0.2545,1246.1081,0.169005,-365.945606,-365.93645,-365.935506,-365.978751,36.043,-1935.592926094,-1947.623528642,-1958.885432665,-1800.3992495891
gdb_29014,c1cc(c(nc1)N)C=O,2.67132,1.57494,0.99152,2.2927,79.65,-0.2296,-0.0657,0.1639,1112.4268,0.114731,-416.887501,-416.879871,-416.878927,-416.919679,28.82,-1614.53673137,-1623.080893914,-1631.377817912,-1511.599527501
gdb_110217,CCC1C2(C)COC12C,2.11042,1.28647,1.17316,1.6449,86.62,-0.2228,0.0832,0.306,1285.1503,0.203763,-388.266898,-388.256734,-388.255789,-388.301695,37.888,-2148.7922463891,-2162.8559780971,-2175.896242626,-1994.6308553411
gdb_59661,CC(O)C1COC1(C)C,2.36879,1.24618,1.02168,2.0636,81.32,-0.2403,0.0653,0.3056,1307.2221,0.202881,-425.419873,-425.409316,-425.408372,-425.455053,39.491,-2108.1095829011,-2121.926076063,-2134.966968101,-1953.9325041281
gdb_28901,Cc1cccc(c1O)C,2.2844,1.76354,1.00765,1.411,86.98,-0.21,0.0106,0.2206,1183.2877,0.159537,-385.975007,-385.966155,-385.965211,-386.008103,33.818,-1966.3132566981,-1977.6460692381,-1988.314977256,-1837.8263963851
gdb_26224,CC(C)c1cnc([nH]1)O,3.85989,1.00713,0.8483,2.2896,78.06,-0.1961,0.0504,0.2465,1378.4809,0.159961,-419.262035,-419.252931,-419.251987,-419.296011,34.223,-1848.8749473481,-1860.0483726021,-1870.71728062,-1720.3240811171
gdb_89835,OC1CC2(CC2)CC1=O,3.19334,1.2263,0.9888,2.7195,75.4,-0.2512,-0.0284,0.2229,1213.9157,0.159062,-423.044181,-423.035882,-423.034937,-423.077133,32.436,-1873.0447115011,-1884.7239090091,-1895.392189518,-1744.2114662201
gdb_99595,CC1(CC1)C(CO)C#N,2.21467,1.21788,0.99655,3.2886,78.85,-0.2745,0.028,0.3025,1291.4049,0.169738,-403.149999,-403.14011,-403.139166,-403.184878,36.311,-1927.175520368,-1938.7455313101,-1950.007435333,-1792.8139207971
gdb_103106,CN1C(C#C)C1(C)CO,2.90935,1.10115,1.01226,1.5061,82.58,-0.2278,0.029,0.2568,1274.5514,0.167464,-403.081649,-403.071187,-403.070243,-403.116855,38.266,-1884.2852802181,-1895.4957285031,-1906.757632526,-1750.12887609
gdb_70621,CC12OC1CCC21CC1,2.33503,1.84037,1.28669,1.7727,81.54,-0.2502,0.086,0.3362,1067.7601,0.182979,-387.083389,-387.075124,-387.07418,-387.115724,33.227,-2033.9813172221,-2047.459583033,-2059.314483061,-1891.645960788
gdb_842,Cc1coc(n1)N,7.12861,2.13449,1.6621,1.5474,56.14,-0.2026,0.0352,0.2377,723.5225,0.103063,-340.678945,-340.67244,-340.671496,-340.708998,24.035,-1291.362066262,-1298.833815925,-1305.946002931,-1205.345642578
gdb_52022,C#CC(COC=O)C#C,3.15661,0.95553,0.76657,3.6101,73.9,-0.2766,0.0029,0.2795,1404.7305,0.108571,-420.56843,-420.558844,-420.557899,-420.603692,33.53,-1575.19191707,-1582.509299519,-1590.805596008,-1474.5501411231
gdb_51964,C1CC1C(=O)COC=O,5.20144,0.76557,0.72021,6.2,71.83,-0.2647,-0.034,0.2306,1549.5919,0.13391,-458.985828,-458.976721,-458.975776,-459.021093,31.744,-1700.0944459751,-1709.488883214,-1718.971171713,-1585.827567111
gdb_46887,O=C1NCC2CC2C=C1,2.92106,1.51782,1.18968,4.333,79.16,-0.2371,-0.0291,0.208,1061.2639,0.150973,-401.977301,-401.969822,-401.968878,-402.009228,29.704,-1819.148591,-1830.453793144,-1840.529705157,-1696.305546633
gdb_42096,C1COCC12CCOC2,3.49873,1.21755,1.14372,2.4329,77.07,-0.2507,0.079,0.3297,1162.5477,0.185293,-424.233857,-424.225711,-424.224767,-424.267605,30.766,-1991.7254886711,-2005.2778005441,-2017.132700572,-1850.0207787821
gdb_32010,CCc1ccnc(=O)o1,2.95839,1.32296,0.96882,5.9222,75.49,-0.2553,-0.0725,0.1829,1198.0387,0.124408,-437.951822,-437.943658,-437.942714,-437.985498,29.505,-1666.8270563401,-1675.9246818221,-1684.8146018251,-1558.1964633141
gdb_62101,NC(=O)C(O)COC=O,3.20707,0.90281,0.73772,0.8594,63.29,-0.2745,-0.012,0.2625,1446.2084,0.12255,-512.212385,-512.202907,-512.201963,-512.248248,33.106,-1556.9809783811,-1565.252802019,-1574.142722022,-1449.210700194
gdb_116461,COC1CCCOC1C,2.04509,1.58489,1.06235,2.141,82.28,-0.2354,0.0749,0.3103,1248.4296,0.205887,-425.432373,-425.422836,-425.421892,-425.46662,35.936,-2115.9534454011,-2130.4099977431,-2143.450889781,-1961.190900731
gdb_23235,CC1C2COC2C1=NO,2.37985,1.5349,1.09366,1.9954,75.92,-0.2384,-0.01,0.2285,1136.3887,0.146815,-439.00032,-438.991775,-438.990831,-439.033859,31.789,-1696.9173679081,-1707.5530179491,-1717.6289299621,-1574.8298443771
gdb_1800,CC(=O)C1(C)CO1,3.77074,2.61256,1.80933,1.7933,57.34,-0.2466,-0.0235,0.2232,726.1598,0.122083,-345.658421,-345.650583,-345.649638,-345.690561,27.503,-1439.015561471,-1447.428574634,-1455.726126141,-1341.297977464
gdb_103777,CCC1(O)CC11COC1,3.22305,1.06963,0.96954,3.0704,79.07,-0.2383,0.0621,0.3004,1319.5562,0.180582,-424.186739,-424.177105,-424.176161,-424.221219,35.86,-1962.1585196091,-1974.77709809,-1986.631998118,-1820.913146308
gdb_96953,CN=C1OC2C3CC3C12,3.90117,1.24947,1.20126,2.2966,77.8,-0.2459,0.0267,0.2726,1109.8103,0.148128,-401.897452,-401.88969,-401.888746,-401.930088,29.66,-1769.042624859,-1780.170241956,-1790.246153969,-1646.644484373
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_43761,O=C1CC2(CC12)C1CO1,4.69218,1.02533,0.97102,3.3244,74.11,-0.2441,-0.012,0.2321,1217.1512,0.135355,-421.792017,-421.784234,-421.78329,-421.824752,29.609,-1715.1521519391,-1725.3780386031,-1734.860954611,-1599.5536989771
gdb_13532,CC(C#C)C1CC1O,2.76379,1.73494,1.19704,1.2618,73.45,-0.2562,0.0496,0.3059,1034.7253,0.15158,-347.753542,-347.74467,-347.743726,-347.78691,33.137,-1731.190026961,-1741.6211090681,-1751.69764859,-1612.000967501
gdb_133149,Cc1c(cnnc1F)O,2.34778,1.83262,1.03591,5.5072,66.72,-0.2411,-0.0453,0.1958,1048.6432,0.100229,-477.998964,-477.991196,-477.990252,-478.031478,28.656,-1451.245084372,-1458.813470421,-1466.517398414,-1355.0354044921
gdb_42697,O=C1C2C3C4CC2N4C13,4.31462,1.65514,1.53289,3.3315,71.32,-0.2426,-0.0198,0.2228,868.7266,0.127286,-400.6922,-400.686415,-400.68547,-400.722216,24.457,-1640.5877675051,-1651.178864407,-1660.068156901,-1529.9165152111
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_231,CC#CC(=O)C,9.59568,1.744,1.50329,3.5644,56.61,-0.2532,-0.0449,0.2082,786.3721,0.093473,-269.230258,-269.222736,-269.221792,-269.263526,23.826,-1211.205949129,-1217.151596904,-1223.671415414,-1136.950299123
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_129,CCNC=O,12.29542,2.95298,2.69965,3.694,43.88,-0.2499,0.0335,0.2834,490.704,0.102695,-248.436061,-248.429994,-248.429049,-248.466001,19.864,-1095.250443546,-1102.107861898,-1108.627680408,-1021.039974188
gdb_130623,C1c2c(nn[nH]2)CC1=O,4.82188,1.27655,1.02212,3.4433,67.52,-0.2543,-0.0395,0.2148,1062.6616,0.10339,-432.887723,-432.881061,-432.880117,-432.919135,25.489,-1466.0718670241,-1474.3342780271,-1482.03820602,-1369.0313652281
gdb_64978,CC1(CC1)C(=O)NC=N,3.57304,0.97544,0.81928,2.0163,81.89,-0.2551,-0.016,0.2391,1419.2691,0.159245,-419.24183,-419.232534,-419.23159,-419.276266,34.382,-1836.1961280031,-1847.249071529,-1857.917979547,-1707.9339159121
gdb_84373,CC1C=CC(C)C1(C)C,1.73433,1.66764,1.42533,0.0725,93.06,-0.236,0.0286,0.2646,1184.2949,0.228349,-352.380125,-352.370215,-352.369271,-352.413715,39.619,-2356.1764407811,-2372.1772927721,-2386.40417682,-2188.1427082701
gdb_60553,CC1(CO1)C(O)C1CN1,2.96862,1.23893,1.05851,2.5822,74.41,-0.2411,0.0717,0.3128,1206.457,0.170362,-440.233506,-440.224447,-440.223503,-440.267532,34.393,-1842.9010616681,-1854.991277571,-1866.253181594,-1707.748173248
gdb_125265,Cc1cc(n[nH]1)OC=O,6.90768,0.82545,0.7511,6.2307,70.59,-0.248,-0.0026,0.2454,1445.2689,0.112588,-453.992312,-453.983783,-453.982839,-454.026668,29.573,-1543.6307244061,-1551.61012885,-1559.9070528481,-1441.804211467
gdb_49788,O=CC1C=CCN2CC12,3.08059,1.40821,1.11668,1.4857,77.49,-0.232,-0.0243,0.2077,1099.2267,0.148314,-401.934072,-401.926221,-401.925277,-401.96699,29.778,-1792.0220044391,-1803.0937732351,-1813.169685248,-1669.8008214911
gdb_28139,c1coc2c1oc(n2)N,5.41988,1.35141,1.08272,2.5338,67.57,-0.1894,0.0092,0.1985,1017.6322,0.092097,-452.773248,-452.766653,-452.765709,-452.80407,25.76,-1406.508712744,-1413.924614106,-1421.035546094,-1315.835544771
gdb_126248,CCc1cn[nH]c1C#C,1.88534,1.71361,0.95921,1.7448,84.86,-0.2271,-0.018,0.2091,1222.05,0.136514,-380.870911,-380.86214,-380.861196,-380.905302,32.2,-1740.459589909,-1750.0654976811,-1759.548413689,-1625.7961253571
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_113319,CCC1NC1(CO)C#C,2.31841,1.17484,0.89196,2.3608,83.32,-0.2469,0.0254,0.2722,1372.3428,0.16916,-403.091204,-403.081221,-403.080277,-403.126033,37.098,-1890.281128713,-1901.7921538091,-1913.054057832,-1755.888153692
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_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_26987,C#CCc1cc[nH]c1O,3.45767,1.27763,0.95426,0.3447,76.5,-0.1792,0.0409,0.2201,1175.2852,0.123918,-400.749887,-400.741388,-400.740444,-400.783289,32.416,-1676.7868791881,-1685.6749166641,-1694.564836667,-1568.2403723681
gdb_14079,CC1OC11COC1=N,3.93671,1.62878,1.35847,3.0329,63.62,-0.2692,0.0028,0.272,925.6372,0.117892,-399.774251,-399.766782,-399.765838,-399.806052,27.296,-1459.2477066491,-1467.892270633,-1476.18982214,-1358.567652653
gdb_92543,OC1CC2CCC2C1O,2.26764,1.7075,1.39693,2.4755,76.13,-0.2491,0.0505,0.2996,1041.1099,0.184649,-424.22326,-424.215082,-424.214138,-424.255656,32.988,-1985.0757757981,-1998.6080073831,-2010.462907411,-1842.522673741
gdb_103224,OCC1(O)C2C3CC2C13,3.87836,1.2553,1.12627,2.2469,75.64,-0.2465,0.0609,0.3074,1124.3154,0.159178,-422.940734,-422.932825,-422.931881,-422.972869,31.691,-1808.1307879781,-1820.054713996,-1830.723622014,-1678.784867844
gdb_70688,CC12CC1COCC2=O,2.25636,1.83865,1.22514,3.1648,75.38,-0.2305,-0.0161,0.2143,1060.885,0.159687,-423.036816,-423.028548,-423.027604,-423.06954,31.798,-1868.4231077161,-1880.1217580031,-1890.790666021,-1739.4467903831
gdb_130260,NC1=NOC(=O)OC1=N,3.29807,1.51904,1.04091,4.5231,61.4,-0.2576,-0.0708,0.1868,1028.8389,0.077275,-505.951284,-505.943726,-505.942782,-505.983682,27.766,-1232.947880961,-1238.869683394,-1245.387619377,-1149.385017467
gdb_17975,C1CCOCOCC1,2.59367,2.2842,1.40875,0.7727,71.01,-0.2548,0.0903,0.3451,937.0511,0.179711,-386.139947,-386.132381,-386.131436,-386.171598,29.273,-1836.6441694291,-1849.671256269,-1860.933160292,-1702.750691572
gdb_108919,CC12CC1OC(CO)=N2,3.33301,1.21421,1.00253,2.9633,72.72,-0.2498,0.014,0.2638,1213.4885,0.146965,-439.086669,-439.078064,-439.077119,-439.119962,32.202,-1751.1021425491,-1761.70014205,-1771.775426554,-1628.860251804
gdb_129015,c1c-2n[nH]nnc2cn1,4.15422,1.74668,1.22966,3.0729,73.27,-0.232,-0.1025,0.1295,891.7707,0.080839,-427.803342,-427.797574,-427.796629,-427.833424,22.789,-1252.58954017,-1259.635211222,-1266.152519696,-1167.72522301
gdb_65556,OC1(CN2CC1C2)C=O,3.40906,1.37781,1.26244,1.8371,72.76,-0.2339,-0.0406,0.1933,1033.6619,0.148913,-439.054199,-439.046799,-439.045854,-439.085872,29.757,-1730.726925319,-1742.0810731651,-1752.156357669,-1607.468469994
gdb_58810,CC(O)C12CC1C(C)C2,3.53927,1.02063,0.91717,1.2066,85.89,-0.2438,0.074,0.3177,1395.9809,0.20462,-388.268633,-388.258822,-388.257878,-388.302956,37.723,-2149.8809745041,-2164.166216889,-2177.207108927,-1995.42214419
gdb_41286,C1OC23CC4CC12NC34,2.9075,2.08534,1.8398,2.7365,74.53,-0.2336,0.0672,0.3008,838.7503,0.150939,-401.848457,-401.842452,-401.841508,-401.878321,26.491,-1738.2978214041,-1750.5279718141,-1760.603883827,-1614.1602259701
gdb_114305,OCC1OC2C(C#C)C12,2.33748,1.47768,1.09549,2.3992,74.12,-0.2392,0.0391,0.2783,1128.226,0.134463,-421.734345,-421.72583,-421.724886,-421.767709,32.176,-1678.9624528911,-1688.729002967,-1698.2119189751,-1563.75870309
gdb_132496,Cc1cc(cnc1O)F,3.09368,1.33148,0.9362,1.0782,71.8,-0.2263,-0.0261,0.2003,1155.3187,0.11288,-461.986512,-461.978832,-461.977887,-462.018726,29.184,-1592.0355136481,-1600.5483007421,-1608.8445972311,-1489.2602071011
gdb_97892,CC(C)(C)CC#CCO,3.38765,0.66998,0.64728,1.2364,91.6,-0.2415,0.0347,0.2762,1878.1198,0.201836,-388.267889,-388.256209,-388.255265,-388.306522,41.756,-2149.4141078081,-2162.5265358721,-2175.56742791,-1997.659841284
gdb_48177,C(CNC(=N)C=O)C#N,6.33543,0.6284,0.59792,4.8542,73.4,-0.257,-0.0841,0.1729,1745.799,0.123186,-434.090842,-434.081126,-434.080182,-434.126708,32.949,-1593.188247681,-1601.311351686,-1610.201271689,-1485.571709199
gdb_5665,c1[nH]c2c(n1)C=CC2,5.1402,2.15679,1.5337,3.8345,68.96,-0.1928,0.0023,0.1951,773.6059,0.111088,-341.623467,-341.617731,-341.616787,-341.653046,22.977,-1489.3769237751,-1498.2210356211,-1505.925591123,-1394.1919660921
gdb_113857,COC1CC1C1CCC1,2.77557,1.05056,0.84445,1.0174,87.12,-0.2356,0.0811,0.3167,1458.0582,0.20548,-388.253085,-388.24357,-388.242626,-388.287947,35.566,-2140.124464572,-2154.5954496211,-2167.636341659,-1986.003861609
gdb_62520,CC1(O)C(C=O)C1C#N,1.69843,1.57433,1.03504,4.2298,71.72,-0.2631,-0.0437,0.2194,1184.2736,0.121147,-437.892959,-437.883582,-437.882638,-437.927226,33.613,-1629.8899940731,-1638.2264511381,-1647.116371141,-1521.6302588661
gdb_35554,N#CC1CC2OCC2O1,2.6374,1.62838,1.48311,4.4301,67.31,-0.2683,0.0149,0.2831,947.4217,0.125875,-437.878569,-437.871292,-437.870348,-437.910631,27.408,-1620.8601395631,-1630.514365528,-1639.404285531,-1511.216747011
gdb_42459,C#CCOC(=O)CC#N,7.42867,0.65547,0.60683,5.1531,69.78,-0.2893,-0.0151,0.2742,1696.3486,0.097707,-436.68735,-436.677883,-436.676939,-436.723875,31.763,-1501.211116006,-1507.7139917731,-1515.417919766,-1407.7392578931
gdb_40655,C1OC1C1C2OCOC12,3.2477,1.36423,1.25736,1.1911,66.48,-0.2364,0.0755,0.3119,1033.4819,0.13608,-458.898696,-458.890964,-458.89002,-458.932062,28.211,-1645.418331787,-1655.675593901,-1665.158509909,-1529.959813332
gdb_107151,CCC12CC3(CO3)C1O2,4.50627,0.99975,0.9494,3.337,76.3,-0.2467,0.0744,0.3211,1308.0641,0.157346,-422.968283,-422.95969,-422.958746,-423.001738,32.545,-1825.4180334191,-1836.9127432811,-1847.5816512991,-1696.9004251651
gdb_45429,O=C1CC2CCC1CC2,2.38348,1.62232,1.58951,3.0537,80.19,-0.2283,-0.0066,0.2216,1011.2568,0.18662,-387.146126,-387.138599,-387.137655,-387.178279,30.374,-2073.349349355,-2087.290716808,-2099.145616836,-1930.899786283
gdb_3323,COC1CN2CC12,6.43039,1.94104,1.76672,1.6101,60.57,-0.2336,0.0728,0.3064,756.1055,0.137081,-325.712603,-325.705857,-325.704912,-325.743374,24.728,-1460.744315614,-1470.731121349,-1479.621668861,-1355.430107653
gdb_73777,CC1=C(C(=O)CC1=O)N,2.43008,1.61352,0.98166,3.8522,78.11,-0.2326,-0.0677,0.1648,1142.7016,0.123414,-437.965182,-437.956184,-437.95524,-437.999092,32.429,-1675.2105765801,-1683.784859556,-1692.674779559,-1566.72682066
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_70407,CC1(OC2CC12O)C=O,2.58704,1.50031,1.29175,3.2594,68.48,-0.2367,-0.0311,0.2056,1038.1436,0.132262,-458.921355,-458.912414,-458.91147,-458.954918,33.225,-1659.6370582181,-1669.135661951,-1678.618577959,-1544.3021590361
gdb_73022,CC12CCC1C2N1CC1,2.77332,1.27378,1.08066,1.0775,87.89,-0.231,0.0902,0.3213,1246.4513,0.194326,-367.154101,-367.145328,-367.144384,-367.187504,34.074,-2066.0827951351,-2080.1308391181,-2092.578735151,-1917.6800541801
gdb_117238,CCOC(=O)C1OC1C,4.02828,0.80156,0.7686,2.945,74.39,-0.269,-0.0041,0.2649,1582.5418,0.156552,-460.181936,-460.17202,-460.171075,-460.2179,34.667,-1822.8113610331,-1833.475248979,-1844.143529488,-1695.612149188
gdb_44085,O=C1CC23CCN2CC13,3.81892,1.4079,1.1891,3.2836,75.82,-0.2221,-0.0249,0.1973,1049.5491,0.148174,-401.902973,-401.895649,-401.894705,-401.934886,29.038,-1772.507102048,-1783.9095680871,-1793.9854801,-1649.6552725551
gdb_49748,N=CN1C=CC(=O)C1=N,3.63067,1.32382,0.9701,2.0882,75.91,-0.243,-0.0928,0.1502,1122.3097,0.10279,-432.908807,-432.901323,-432.900379,-432.940995,27.662,-1479.30226678,-1487.048865385,-1494.752793378,-1382.748711968
gdb_6844,COC1COC1(C)C,3.21834,1.52117,1.35614,1.9768,71.54,-0.2421,0.0774,0.3195,1038.9334,0.174325,-386.12054,-386.111202,-386.110258,-386.154498,33.607,-1824.466102266,-1836.381243158,-1847.64377469,-1692.020287672
gdb_81066,CC1C2CC1(C2)N1CC1,2.67834,1.46999,1.17584,1.0259,86.85,-0.2278,0.089,0.3167,1156.3712,0.195075,-367.133342,-367.12499,-367.124046,-367.166204,33.302,-2053.0563358041,-2067.3685610761,-2079.816457109,-1904.3141124801
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_90016,CN1CC2(C1)C(=O)CN2,3.42869,1.15473,1.00915,3.0713,77.86,-0.2207,-0.0262,0.1945,1240.2276,0.158573,-419.168944,-419.160272,-419.159327,-419.202503,32.316,-1790.459507029,-1801.9040161711,-1812.57229668,-1661.646969545
gdb_132252,C#Cc1cc(ncn1)F,3.778,1.2051,0.91366,2.2244,72.4,-0.2771,-0.0702,0.2069,1139.5559,0.077842,-439.656686,-439.649739,-439.648795,-439.688333,25.959,-1373.481031547,-1379.7881245061,-1386.306060489,-1290.354286808
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_88548,CC1NC1C12CCC1N2,3.25211,1.13596,1.09006,0.3247,83.37,-0.2345,0.0756,0.3102,1240.799,0.183837,-383.205452,-383.196877,-383.195932,-383.238893,33.167,-1949.70183845,-1962.984948962,-1974.839221481,-1807.7003168041
gdb_131926,N=C1OC=C(O1)N(=O)=O,4.5688,1.18244,0.93934,4.1048,60.71,-0.2635,-0.1076,0.1559,1107.9739,0.06506,-525.737091,-525.730146,-525.729202,-525.769173,24.873,-1110.810784219,-1116.228696925,-1122.1536369031,-1033.787192014
gdb_22233,COCC(=N[O-])C(N)=[NH2+],2.31333,1.29152,0.95563,5.7409,76.22,-0.181,-0.0372,0.1439,1255.5843,0.145121,-472.355705,-472.34601,-472.345066,-472.390196,35.501,-1622.3736912711,-1632.286450944,-1642.362362957,-1500.26734247
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_89718,CC1(C2(N1)CN(C2)C)C,3.29449,1.03276,0.95389,1.9799,87.78,-0.2086,0.074,0.2826,1389.739,0.204073,-384.427014,-384.417021,-384.416076,-384.461428,37.775,-2088.391367594,-2102.561775832,-2115.602040361,-1933.629450433
gdb_91862,CN1CC2OC2(C1)C=O,3.10915,1.26605,1.01914,2.6009,74.08,-0.2186,-0.0396,0.1789,1188.0744,0.146535,-439.069833,-439.061457,-439.060513,-439.102867,31.097,-1740.5374010251,-1751.279100087,-1761.3550121,-1618.132985449
gdb_51665,O=CCC1CC2OCC12,4.20883,0.89476,0.83611,1.9885,75.85,-0.2472,-0.0232,0.224,1385.996,0.158698,-422.993922,-422.98546,-422.984516,-423.02857,30.747,-1841.5067366701,-1853.083650211,-1863.752558229,-1713.737746653
gdb_2529,CCC(CC)C#N,3.51081,1.85182,1.30993,3.8602,68.04,-0.3136,0.0354,0.349,961.5919,0.1592,-289.873479,-289.864869,-289.863925,-289.906419,30.235,-1698.028686347,-1708.6235483031,-1718.700715334,-1580.9606073071
gdb_94809,CC1OCC2(CC2)C1C,2.77677,1.32156,1.12986,1.3908,85.34,-0.2393,0.085,0.3244,1219.374,0.20573,-388.29115,-388.281841,-388.280897,-388.324976,36.016,-2164.0105946571,-2178.61084656,-2191.651738598,-2009.23989237
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_117276,CCOC(=O)CC#CC,3.03553,0.76281,0.64807,2.0346,80.99,-0.2437,0.0152,0.2589,1782.7733,0.155884,-423.043368,-423.032387,-423.031443,-423.083367,36.422,-1872.534546684,-1882.5307650541,-1893.1996730721,-1748.123357326
gdb_80268,CN1C2CC(=O)C=CC12,2.6999,1.51691,1.36555,2.4842,79.11,-0.232,-0.0589,0.1731,1020.9279,0.148463,-401.950168,-401.942264,-401.94132,-401.982535,30.493,-1802.122389303,-1813.1609001221,-1823.236812135,-1679.555448896
gdb_86728,CC(=O)C1CC(O)C=C1,2.90008,1.31746,1.1376,4.0761,76.92,-0.244,-0.0321,0.2119,1151.0339,0.159098,-423.059924,-423.051224,-423.05028,-423.093535,32.892,-1882.9235856881,-1894.3511520871,-1905.020060105,-1754.5038688381
gdb_33434,C#CC1(C#N)C2CC1C2,2.18382,1.96688,1.17759,4.0771,79.94,-0.2762,0.0045,0.2807,1032.758,0.124262,-363.534925,-363.527242,-363.526298,-363.566907,30.058,-1678.572142293,-1687.9728546221,-1696.862774625,-1569.3905963651
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_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_43139,O=C1C2COC11COC21,2.54836,2.04006,1.66306,2.8218,64.65,-0.2307,-0.0223,0.2084,854.6411,0.113009,-457.671795,-457.665219,-457.664275,-457.702568,26.207,-1503.3785320921,-1512.584089122,-1520.88101312,-1399.663844572
gdb_27336,NC1=[NH+]C(=N)C([O-])=CN1,3.22479,1.39851,0.98065,8.4459,79.98,-0.1742,-0.0304,0.1438,1126.308,0.115171,-450.144451,-450.136465,-450.13552,-450.176945,30.381,-1478.224206318,-1486.54372064,-1494.840017129,-1374.869081455
gdb_94032,CC1COC(CC#C)=N1,3.59639,0.94514,0.91877,1.3715,78.77,-0.247,0.0181,0.2651,1367.5173,0.146655,-401.938482,-401.929343,-401.928399,-401.973532,32.959,-1794.7893191291,-1805.0528563331,-1815.128768346,-1673.905985369
gdb_98260,CC(N(C)C)C(=O)CO,2.87911,0.96841,0.84971,3.1871,79.89,-0.2231,-0.0265,0.1966,1467.3507,0.190802,-441.479377,-441.468464,-441.46752,-441.51579,39.177,-1996.844707093,-2009.548626798,-2021.996522831,-1849.818720884
gdb_24284,C1C2N1CC1=COC=C21,4.12027,1.52381,1.21223,0.7412,74.18,-0.2197,0.0123,0.2319,985.1987,0.127861,-400.742489,-400.736227,-400.735283,-400.772991,25.735,-1672.144567606,-1682.436342715,-1691.326262718,-1561.778284686
gdb_98347,CC(CC=O)C(=O)CO,4.13455,0.70827,0.68302,2.2038,73.43,-0.2598,-0.0404,0.2194,1654.5815,0.154995,-460.187204,-460.176571,-460.175627,-460.225178,36.112,-1826.1170784451,-1836.3310424381,-1846.9999504561,-1700.1791596901
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_111464,CCC1C2CC2OC1=N,2.69523,1.45706,1.05824,2.7905,79.46,-0.2486,0.0243,0.2729,1181.3499,0.171922,-403.159001,-403.150602,-403.149658,-403.192217,32.413,-1932.8243563861,-1945.3293557381,-1956.591259761,-1797.4192093481
gdb_101607,CC(C)(O)CC(O)CO,3.18796,0.81709,0.77817,1.1561,78.28,-0.2567,0.0527,0.3094,1591.8973,0.20295,-462.566593,-462.555645,-462.5547,-462.602211,41.349,-2063.5018506181,-2077.0723602521,-2090.1126247811,-1909.3435971151
gdb_127192,CN1C(=O)ON=NC1=N,2.42488,2.04665,1.11764,2.471,64.26,-0.2864,-0.1053,0.1811,983.8133,0.088567,-486.048845,-486.040992,-486.040048,-486.081906,27.811,-1281.897348015,-1288.522588037,-1295.6335200251,-1192.012958855
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_99013,C(C(=N)NC(=N)CO)O,4.17495,0.77076,0.65811,5.7598,73.62,-0.2471,-0.0112,0.2359,1631.8224,0.147057,-472.401713,-472.391857,-472.390912,-472.437268,35.403,-1651.244125343,-1661.0558560671,-1671.131140571,-1529.805446118
gdb_120250,OCCC1C2OC2C1=O,3.06279,1.02938,0.85966,2.6236,68.46,-0.2464,-0.0355,0.211,1329.1244,0.134163,-458.923459,-458.914716,-458.913772,-458.957738,31.454,-1660.9573371541,-1670.580187669,-1680.063103677,-1546.071734416
gdb_9068,OC(CCC#C)C=O,6.22967,0.84562,0.78711,1.865,68.5,-0.2633,-0.0434,0.2198,1384.0446,0.127178,-383.715241,-383.706285,-383.705341,-383.749382,31.596,-1570.822571903,-1579.423210257,-1588.313757769,-1465.233515
gdb_103031,COC1(C#C)C2CC1O2,2.39199,1.77666,1.19308,1.7834,74.9,-0.2438,0.0328,0.2766,1051.52,0.13308,-421.69962,-421.691131,-421.690187,-421.732608,32.161,-1657.1722028661,-1666.955068176,-1676.437984184,-1541.7325096811
gdb_70274,CC12CC1CC(C2)C=O,3.63949,1.0164,0.90888,2.9803,83.51,-0.2477,-0.019,0.2287,1344.4955,0.182685,-387.111247,-387.102507,-387.101563,-387.144821,33.565,-2051.4624629441,-2064.6426619801,-2076.497562008,-1909.9045901611
gdb_53220,CC#CC1CC(=O)C=C1,4.4984,0.7793,0.72226,3.6942,84.81,-0.237,-0.0469,0.1902,1579.5941,0.135013,-384.703539,-384.69446,-384.693516,-384.739938,31.805,-1796.3072634,-1805.7205259091,-1815.203441917,-1683.2640270861
gdb_79074,CC12C3C(O)C1N=CN23,2.41159,1.95611,1.4733,1.1917,71.17,-0.2385,-0.0089,0.2296,942.2576,0.136657,-417.961708,-417.954241,-417.953297,-417.993225,29.51,-1660.7596718191,-1671.1832238181,-1680.6661398261,-1544.036722729
gdb_130480,O1C=C2N=CN=C2N=N1,2.45165,1.89934,1.07022,0.7202,73.55,-0.2682,-0.1164,0.1519,989.2289,0.066412,-447.733869,-447.726824,-447.72588,-447.765855,24.548,-1221.265545908,-1226.6213352231,-1232.546275201,-1144.333570017
gdb_15214,CC1C(C#N)N1C=O,2.37704,2.21736,1.47991,5.5275,63.73,-0.2725,-0.0189,0.2536,873.6771,0.105996,-378.724447,-378.716488,-378.715544,-378.756997,27.63,-1416.066929832,-1423.5154616621,-1431.220017164,-1322.4902777161
gdb_102577,CN1CC1C(CO)CO,2.50751,1.023,0.8229,2.39,79.0,-0.2253,0.0573,0.2827,1460.5081,0.192891,-441.437219,-441.426875,-441.425931,-441.472756,37.891,-1970.3901826711,-1983.4511549971,-1995.89905103,-1822.814498578
gdb_6199,CC1(O)CCC(=O)C1,3.61919,1.52456,1.41185,2.4229,67.16,-0.2364,-0.0162,0.2203,953.7603,0.152504,-384.980238,-384.972115,-384.971171,-385.012533,31.23,-1736.767954462,-1747.668413301,-1757.744952823,-1616.649554173
gdb_114221,CCC1OC2(CC2)C=C1,3.20743,1.15393,0.95619,1.2404,86.79,-0.2091,0.0169,0.2261,1321.2849,0.181697,-387.08756,-387.078667,-387.077722,-387.121473,34.23,-2036.598657261,-2049.68284742,-2061.537119939,-1895.253510029
gdb_125460,CC1=NC(OC=N)=NO1,7.25231,0.86697,0.77972,3.0385,67.85,-0.2716,-0.0327,0.2388,1394.2771,0.100261,-470.008516,-470.000162,-469.999218,-470.043142,28.195,-1405.194708898,-1412.394747164,-1420.098675157,-1309.914997356
gdb_72606,CC12CCC1(O)C1CN21,2.11648,1.90917,1.63371,1.6963,78.16,-0.2329,0.0677,0.3005,981.7768,0.170258,-403.096447,-403.087916,-403.086972,-403.128946,33.595,-1893.5711584001,-1905.9933265641,-1917.255230587,-1757.716087409
gdb_72864,OC12CNC1C(C2)C#N,3.07565,1.26859,1.07516,3.1694,72.82,-0.2387,0.021,0.2598,1131.4894,0.136529,-417.978012,-417.969894,-417.968949,-418.011083,30.975,-1670.990578555,-1681.0056221951,-1690.487910694,-1555.242778451
gdb_31659,CCc1cn(cc1O)C,2.85718,1.16318,0.88628,1.8488,84.24,-0.1835,0.0482,0.2317,1367.2607,0.17024,-403.183741,-403.173773,-403.172829,-403.218933,35.982,-1948.348929046,-1959.869366777,-1971.1312708,-1814.183739792
gdb_54763,CC12CC([NH2+]1)C2C([O-])=O,2.78702,1.33606,1.25905,6.148,72.83,-0.2487,0.0162,0.2648,1087.5342,0.148458,-439.064975,-439.057118,-439.056174,-439.097448,30.397,-1737.4889623031,-1748.5563385361,-1758.632250549,-1614.732514178
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_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_31640,CCc1cn(c(n1)O)C,3.4241,1.07127,0.86705,2.1954,79.53,-0.1951,0.0506,0.2457,1377.6191,0.159528,-419.260949,-419.251401,-419.250456,-419.296074,34.215,-1848.193472574,-1859.0882838321,-1869.756564341,-1720.363614184
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_57282,CC(O)(C#C)C1CCO1,2.22713,1.42789,1.24907,2.1217,76.21,-0.2439,0.0315,0.2754,1130.3744,0.156164,-422.968865,-422.959094,-422.95815,-423.003322,36.098,-1825.7832436571,-1836.5387479171,-1847.207655935,-1697.8943994211
gdb_2761,OC1CCC1C#N,3.7004,2.64369,1.85821,3.5437,57.27,-0.2787,0.0209,0.2996,695.493,0.114188,-324.57985,-324.573162,-324.572218,-324.610462,24.543,-1377.7832332511,-1386.02932902,-1393.734512031,-1285.740213131
gdb_121551,CCOCC#CCC#N,5.90932,0.45337,0.45187,4.0717,83.13,-0.2624,0.013,0.2754,2419.4281,0.144823,-401.920715,-401.91013,-401.909186,-401.959259,35.135,-1783.640366726,-1792.996525916,-1803.072437929,-1664.949549412
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_7417,NC(=[NH2+])C(O)C([O-])=O,2.31654,1.59513,1.17057,1.4697,55.88,-0.1872,0.0372,0.2245,1025.7612,0.104369,-453.04302,-453.033109,-453.032164,-453.079452,32.819,-1342.6226489631,-1348.845028207,-1356.5489562001,-1250.969939441
gdb_128613,COc1concc1=O,2.70336,1.54992,0.99136,3.8227,69.04,-0.2437,-0.0666,0.1771,1111.1974,0.100495,-473.794837,-473.787177,-473.786233,-473.827284,28.008,-1431.984323126,-1439.620480147,-1447.32440814,-1335.697459639
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_68410,CC12CC(C1)OC21CC1,2.44748,1.87098,1.42269,1.6196,82.05,-0.2204,0.0843,0.3046,1016.7358,0.183012,-387.060481,-387.052621,-387.051677,-387.092182,32.662,-2019.60634105,-2033.3387480061,-2045.193648034,-1876.87314391
gdb_74420,CC1=CC2(C)CC2C1=O,2.84491,1.40603,1.09609,3.3612,83.04,-0.2331,-0.0435,0.1896,1168.6023,0.158679,-385.926591,-385.917873,-385.916928,-385.959716,33.114,-1935.931780954,-1947.3486797001,-1958.016960209,-1807.4631184021
gdb_56395,[NH3+]C(C#C)C#CC([O-])=O,3.35253,0.72542,0.6186,5.1432,74.29,-0.2685,-0.0449,0.2236,1698.2095,0.098591,-436.631236,-436.621554,-436.62061,-436.667762,33.415,-1465.9990759801,-1472.3670373121,-1480.0709653051,-1372.5278453761
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_22752,CC1(O)C2NC2C1=NO,2.47356,1.59336,1.26286,0.9348,71.86,-0.2361,-0.0011,0.235,1038.0185,0.134157,-455.046487,-455.037819,-455.036875,-455.079213,33.504,-1577.2834045671,-1586.952690748,-1596.435606756,-1461.0630901861
gdb_108986,CC12CC(O1)C=C2CO,2.82283,1.36095,1.07603,0.728,76.03,-0.2284,0.0052,0.2336,1163.4107,0.158354,-422.979243,-422.970732,-422.969788,-423.012277,32.855,-1832.2955320591,-1843.841697659,-1854.510605677,-1703.513742516
gdb_132299,NC1=CC(F)=CC(=N)O1,2.07443,1.73722,0.94601,5.0965,72.64,-0.1967,-0.0234,0.1732,1128.1671,0.100798,-478.010599,-478.002947,-478.002003,-478.042646,29.702,-1458.5461515871,-1466.1873286801,-1473.891256673,-1362.043425004
gdb_62642,CC1(C)C2N3CC2(C)C13,2.7279,1.6508,1.19791,1.828,87.08,-0.2245,0.0833,0.3077,1124.9033,0.192697,-367.125978,-367.116999,-367.116055,-367.158892,35.42,-2048.435359528,-2062.3541366571,-2074.80203269,-1899.725766672
gdb_25080,c1c2n(c(=O)[nH]1)C=CC2,3.37567,1.70487,1.14073,3.9248,74.57,-0.1863,-0.0013,0.185,996.951,0.115617,-416.872432,-416.865558,-416.864614,-416.903624,26.993,-1605.080798249,-1614.0993575971,-1622.396281595,-1501.524870506
gdb_73162,OC12COC1CC21CO1,2.81894,1.60292,1.34237,1.7915,67.86,-0.2483,0.0515,0.2997,986.9691,0.135118,-458.899672,-458.89203,-458.891086,-458.931759,29.89,-1646.0307805711,-1656.344518495,-1665.827434503,-1529.769678105
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_59849,CC(C)NC(=[NH2+])C([O-])=O,3.06082,0.92793,0.79901,9.1228,74.99,-0.2279,-0.0288,0.1991,1479.7738,0.157851,-456.399811,-456.389728,-456.388783,-456.435829,36.171,-1798.654774569,-1809.2132410031,-1819.881521512,-1671.129258044
gdb_23719,c1c(ncc(n1)F)O,6.03645,1.56275,1.24138,1.9966,55.86,-0.247,-0.0592,0.1878,849.3959,0.073455,-438.740947,-438.73511,-438.734166,-438.770982,22.183,-1193.527765581,-1199.6415857681,-1205.567153255,-1118.260571067
gdb_67766,CC12C=CC3C1C2C3=O,3.15574,1.65053,1.33319,3.4344,76.77,-0.2177,-0.0124,0.2052,981.6826,0.13632,-384.686304,-384.679113,-384.678169,-384.717544,29.151,-1785.4921457851,-1796.0901452861,-1805.573061294,-1669.21159054
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_49752,O=CC1C=CC2CC1C2,3.4182,1.28599,1.13846,3.0041,80.71,-0.2372,-0.03,0.2071,1117.2966,0.161055,-385.89261,-385.885085,-385.884141,-385.925159,29.62,-1914.608397625,-1926.773914608,-1937.442822626,-1785.7782898891
gdb_39867,C1CC11C2CC3CC1C23,3.21062,1.58627,1.44655,0.2491,85.74,-0.2498,0.0867,0.3364,1011.7224,0.184911,-349.900196,-349.893153,-349.892209,-349.931247,29.995,-2055.701913748,-2069.9476230661,-2081.802523094,-1912.81685943
gdb_123628,C1C2NC1C1=C2NN=N1,4.26226,1.58901,1.39533,3.992,70.36,-0.2209,-0.0028,0.2182,901.7107,0.117845,-412.912034,-412.906172,-412.905228,-412.942278,23.975,-1469.056299828,-1478.7092707751,-1487.006194773,-1364.545303387
gdb_40751,C1OC1C1CC2CCC12,3.85221,1.05923,0.94759,1.7475,82.35,-0.2559,0.0775,0.3334,1304.7197,0.183593,-387.036749,-387.02862,-387.027676,-387.070278,31.394,-2004.714297462,-2018.277904497,-2030.132804525,-1863.128186774
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_57517,CC(C)(CC(=O)C=O)O,2.82458,0.99461,0.87785,1.0062,72.64,-0.2594,-0.1061,0.1533,1382.733,0.15461,-460.190765,-460.180533,-460.179589,-460.22635,37.078,-1828.3516379941,-1838.8172330961,-1849.486141114,-1700.9146002381
gdb_117633,CC(O)(CC[NH3+])C([O-])=O,2.02841,1.41676,1.23624,3.6176,70.63,-0.2494,0.019,0.2684,1158.6473,0.171036,-477.460939,-477.45126,-477.450316,-477.495378,36.338,-1848.9414633021,-1860.6419961161,-1871.903900139,-1713.791712427
gdb_33814,C#CC12CC1(OC2)C#N,2.34058,1.54841,1.14336,4.3114,75.58,-0.2559,-0.027,0.2288,1065.1471,0.099433,-399.478482,-399.470556,-399.469612,-399.511032,29.724,-1506.8204189571,-1514.2909136021,-1521.994841595,-1411.1102362411
gdb_37350,C1C=CC2OC1C1NC21,3.14866,1.86282,1.58171,2.9419,74.64,-0.2351,0.0143,0.2495,895.6822,0.151485,-401.929308,-401.922993,-401.922049,-401.959585,27.047,-1789.0325515631,-1801.0681741831,-1811.144086196,-1665.154117346
gdb_103449,CCC1(C)C2OC=NC12,2.50921,1.57406,1.2721,1.5266,77.84,-0.2356,0.0153,0.2509,1088.7415,0.171154,-403.150527,-403.141903,-403.140959,-403.183698,32.913,-1927.5068451201,-1939.8706549471,-1951.13255897,-1792.0734601771
gdb_34037,N#CC12CC1CCOC2,3.10463,1.3235,1.14236,3.835,76.48,-0.2692,0.0285,0.2978,1107.9131,0.150187,-401.958058,-401.950359,-401.949414,-401.990234,29.857,-1807.073435313,-1818.2405854771,-1828.315869981,-1684.386640687
gdb_17107,OCC1=CC2CC1O2,5.16984,1.42015,1.34103,0.6885,65.16,-0.2313,0.0025,0.2338,942.3317,0.13114,-383.68086,-383.67397,-383.673025,-383.712152,26.466,-1549.2481849741,-1559.1452569221,-1568.035176925,-1441.87135493
gdb_47530,O=C1OCCC2CC1O2,2.65263,1.8298,1.33083,4.2335,67.4,-0.2522,-0.0032,0.249,965.9881,0.138284,-458.977404,-458.970326,-458.969381,-459.008958,27.734,-1694.8083101591,-1705.475963159,-1714.958251658,-1578.2127453961
gdb_77925,CC1C2C(O)C1(C)C2O,2.17081,1.40312,1.34541,1.3161,79.2,-0.2429,0.068,0.3109,1134.7598,0.180367,-424.17211,-424.162304,-424.16136,-424.205878,37.306,-1952.978690448,-1965.489337381,-1977.344237409,-1811.286530739
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_50225,O=CN1CC2C3CC2C13,4.95557,1.18509,1.08544,4.2189,78.43,-0.2319,0.0363,0.2682,1121.7911,0.150331,-401.933255,-401.926315,-401.925371,-401.965252,27.403,-1791.509329586,-1803.152759081,-1813.228671094,-1668.710210849
gdb_127833,CN=C(c1cnon1)N,4.49703,1.04951,0.85592,3.6855,71.75,-0.2482,-0.0567,0.1916,1281.71,0.112549,-450.092126,-450.083763,-450.082819,-450.125485,30.05,-1445.389797893,-1453.472741322,-1461.76966532,-1342.577468315
gdb_3577,CN1C2C3CC3C12,4.78639,2.83227,2.41347,0.8987,63.71,-0.2085,0.069,0.2774,630.0485,0.136945,-288.53378,-288.527585,-288.52664,-288.563394,24.508,-1485.20712647,-1495.540317173,-1504.430864685,-1379.422914268
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_3152,C1CC12COC2=O,4.45115,2.71468,1.97068,4.2306,54.36,-0.2723,0.0079,0.2802,652.8882,0.102442,-344.464151,-344.458132,-344.457188,-344.49402,22.095,-1317.452007955,-1325.229354501,-1332.341541507,-1231.680312781
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_46127,O=C1NCC(CC#C)N1,3.08427,1.14188,0.91612,3.9963,74.12,-0.2472,0.0386,0.2859,1255.0211,0.137243,-418.026422,-418.017985,-418.017041,-418.059879,31.723,-1701.3682892451,-1711.1831575141,-1720.666073522,-1585.8627076151
gdb_96030,CC1OCCC1CC#N,3.04007,1.05466,0.84631,2.6659,78.9,-0.255,0.0329,0.2879,1363.0532,0.171629,-403.176374,-403.167274,-403.16633,-403.211072,33.284,-1943.7260702431,-1955.7911857861,-1967.053089809,-1809.250891543
gdb_41850,C1CC2CC=CC(C1)O2,2.32697,1.95451,1.56762,1.2989,81.78,-0.2376,0.0246,0.2622,978.7466,0.186867,-387.118718,-387.111599,-387.110655,-387.149808,30.023,-2056.1505826831,-2070.3479738081,-2082.202873836,-1913.0339775441
gdb_78001,CC1OC2(C#N)C(O)C12,3.06497,1.31336,1.09309,4.1778,71.06,-0.2613,-0.0124,0.2489,1115.2482,0.123282,-437.849577,-437.841304,-437.84036,-437.882234,31.183,-1602.6673986351,-1611.696625636,-1620.586545639,-1493.397373938
gdb_28766,OC1=CN=C2C3CC3N12,3.30544,1.71964,1.27927,2.6029,71.13,-0.1983,0.0115,0.2098,949.561,0.114626,-416.766486,-416.759745,-416.758801,-416.797469,26.762,-1538.598729735,-1547.7007477801,-1555.997671778,-1434.911652611
gdb_131150,c1c(non1)C2(CC2)O,3.7894,1.25216,1.03007,3.2654,66.96,-0.2725,-0.0457,0.2268,1114.355,0.112209,-453.8853,-453.877718,-453.876774,-453.918011,28.526,-1476.479731298,-1485.0533867651,-1493.3503107631,-1373.6209660541
gdb_131125,OC(C=O)C1=CN=NO1,4.06193,1.05518,1.00455,3.6857,61.32,-0.2844,-0.0664,0.2181,1149.1985,0.087467,-489.854925,-489.84709,-489.846146,-489.888495,27.409,-1321.085912574,-1327.723075267,-1334.834007255,-1231.881115661
gdb_10139,CCOC(C#C)C#C,2.74147,1.4029,0.97799,1.1407,73.45,-0.2668,0.0091,0.276,1190.0459,0.126143,-346.515294,-346.505975,-346.505031,-346.54957,32.963,-1582.029882643,-1590.403362739,-1599.293910251,-1476.781563127
gdb_66075,CC1(COC1C=O)C#C,2.79499,1.20262,1.10359,3.3602,75.49,-0.2513,-0.0382,0.2131,1163.3238,0.132327,-421.773929,-421.764634,-421.76369,-421.808364,33.453,-1703.8017691471,-1713.078862203,-1722.561778211,-1589.270081485
gdb_112176,CCC1CC(=O)C1(C)C,2.43877,1.14799,0.96647,2.8251,86.2,-0.232,-0.0132,0.2187,1372.5766,0.203014,-388.315877,-388.305365,-388.304421,-388.351202,38.933,-2179.5270097001,-2193.3723682761,-2206.413260314,-2025.6969434041
gdb_58094,CC(O)C(C)(C)C(N)=O,2.16422,1.30735,1.17645,2.4559,77.9,-0.2384,0.0348,0.2732,1217.2829,0.190781,-441.527101,-441.515641,-441.514697,-441.563615,41.936,-2026.7919466091,-2039.1526188911,-2051.600514924,-1879.8293388091
gdb_68164,CC12CC(C1)C(=O)NC2,3.45996,1.39221,1.18994,4.0242,78.92,-0.235,0.0381,0.2731,1092.9786,0.173445,-403.192211,-403.18431,-403.183366,-403.224182,31.772,-1953.6639302761,-1966.4814291101,-1977.743333133,-1817.4775345331
gdb_125329,Cc1cn2cn[nH]c2n1,5.44523,1.30212,1.05771,1.5133,74.05,-0.2076,0.0032,0.2108,1079.5042,0.1157,-413.023468,-413.016279,-413.015335,-413.055006,27.294,-1538.982137734,-1547.802404238,-1556.099328236,-1435.283137939
gdb_62163,CC(COC=N)CC=O,6.35797,0.5604,0.53647,2.8526,79.87,-0.2576,-0.0284,0.2292,1994.868,0.167481,-440.292626,-440.281817,-440.280873,-440.330961,36.222,-1879.999393748,-1890.991468901,-1902.253372924,-1747.550441609
gdb_72284,CC12OC3CCCC1C23,2.99296,1.59929,1.34567,1.4319,81.51,-0.2199,0.0824,0.3023,1053.3504,0.184793,-387.076845,-387.069182,-387.068238,-387.108435,31.415,-2029.874898326,-2043.730924555,-2055.585824583,-1887.072047687
gdb_105115,OCC1(CN1)C1COC1,3.39595,1.08256,0.93624,4.029,74.29,-0.2351,0.0571,0.2922,1284.6988,0.171075,-440.223009,-440.213836,-440.212892,-440.25749,33.425,-1836.314099695,-1848.332779572,-1859.594683595,-1701.44672787
gdb_31834,Cc1ccc(nc1)NC,4.92239,0.98626,0.83164,1.7002,90.27,-0.1947,-0.0075,0.1872,1409.4742,0.160737,-382.141737,-382.132736,-382.131792,-382.175833,32.929,-1910.062722429,-1921.301408619,-1931.970316637,-1781.84318095
gdb_52335,C1COC(O1)COC=O,2.71906,1.28673,1.11945,3.1242,64.86,-0.2637,0.0087,0.2724,1130.2461,0.135727,-496.115845,-496.107363,-496.106419,-496.150285,29.578,-1645.0054308651,-1654.7914337201,-1664.2743497281,-1529.964833404
gdb_30677,OCC(O)C1=NC=CO1,4.11481,1.01973,0.88303,3.0124,66.78,-0.2496,-0.0096,0.24,1275.1303,0.124896,-475.043943,-475.035654,-475.03471,-475.077654,30.141,-1587.9579601661,-1596.976519514,-1605.866439517,-1479.093306283
gdb_55314,[O-]C(=O)C1[NH2+]CC11CN1,2.48628,1.53629,1.12581,3.8269,68.36,-0.249,0.0107,0.2597,1085.4413,0.137432,-455.127624,-455.119649,-455.118705,-455.160706,29.87,-1628.1976023001,-1638.301752218,-1647.784668226,-1512.200681123
gdb_36545,C#CCN=C1NCCO1,3.81161,0.95848,0.89135,3.9043,77.27,-0.2275,0.0457,0.2732,1346.9574,0.136487,-417.982654,-417.973974,-417.973029,-418.017265,31.479,-1673.903475333,-1683.565858915,-1693.048147414,-1559.122039089
gdb_61269,OC(CC#N)C1CCC1,4.65265,0.79097,0.75349,5.0109,80.0,-0.2835,0.0311,0.3146,1537.6421,0.170636,-403.152037,-403.142584,-403.14164,-403.186947,34.513,-1928.45438371,-1940.2979885761,-1951.559892599,-1794.112236918
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_21191,Cc1nc(on1)NC,7.05405,1.31162,1.12358,2.9722,64.88,-0.2281,0.0167,0.2447,1047.6664,0.1192,-395.997447,-395.989418,-395.988474,-396.030097,27.909,-1438.430095574,-1446.722627009,-1455.020178516,-1337.922606553
gdb_117843,CCCC(CC)(CC)O,1.84708,1.05319,0.79473,1.2811,92.6,-0.2572,0.0662,0.3235,1658.0278,0.249202,-390.707927,-390.695751,-390.694807,-390.745376,44.662,-2424.856673322,-2441.212067898,-2456.624943956,-2245.6175125981
gdb_13310,C#CCC1CCCC1,4.92291,1.14734,0.98613,0.76,80.03,-0.2573,0.0563,0.3136,1210.5709,0.177669,-311.857355,-311.848869,-311.847925,-311.891229,31.495,-1932.666851627,-1945.117885205,-1956.380416737,-1800.6803736211
gdb_74724,CC1=CC2CC1(O2)C#C,2.487,1.78016,1.2284,1.9685,79.67,-0.2307,0.0031,0.2338,1036.9382,0.13437,-384.612288,-384.60423,-384.603286,-384.644575,31.591,-1739.046439641,-1749.1003888391,-1758.583304847,-1623.422886319
gdb_119005,CCOC1(C)CCOC1,2.95734,0.99058,0.94789,1.1187,81.84,-0.2415,0.0861,0.3276,1416.2731,0.204963,-425.428719,-425.418774,-425.41783,-425.464927,36.697,-2113.6605275151,-2127.861056185,-2140.901948223,-1960.1285279941
gdb_25781,Cc1coc(n1)C(=N)N,4.0736,1.12586,0.88818,2.2732,76.36,-0.2324,-0.0309,0.2015,1272.3485,0.125308,-434.116074,-434.107645,-434.106701,-434.149333,31.133,-1609.0215547691,-1617.952262857,-1626.84218286,-1499.769100324
gdb_97875,C(C#CCO)C#CCO,4.47856,0.44033,0.42045,1.469,82.86,-0.2444,0.0293,0.2737,2523.6557,0.132281,-421.740884,-421.729741,-421.728796,-421.781026,36.367,-1683.0657342421,-1691.183190666,-1700.665479165,-1572.1152404431
gdb_14380,CC1(C)C2C3C1CN23,3.63587,2.14463,1.84838,1.7976,73.69,-0.2342,0.0818,0.3159,816.4399,0.165871,-327.861876,-327.85469,-327.853745,-327.892587,29.075,-1786.899648472,-1799.2772634971,-1809.946171515,-1659.3057334661
gdb_88684,CC1NC1C1OC1(C)C,3.25575,0.9325,0.85461,1.6504,84.12,-0.246,0.0729,0.3189,1490.4094,0.191779,-404.316029,-404.305761,-404.304817,-404.35174,37.755,-2031.018219724,-2044.1275102431,-2056.575406276,-1883.807745869
gdb_79181,CC1C2C3CC(C1O)N23,2.52204,1.8458,1.45828,1.9637,76.35,-0.2306,0.0556,0.2862,981.6526,0.173002,-403.113156,-403.105331,-403.104387,-403.145099,31.356,-1904.0562062811,-1916.9213957991,-1928.183299822,-1767.8522402861
gdb_71415,CC12CC3C1C2C3C#C,4.47693,1.14849,1.04514,1.016,86.07,-0.2434,0.055,0.2984,1196.0128,0.158667,-348.674118,-348.666034,-348.66509,-348.706305,32.343,-1914.1785539601,-1925.9939209211,-1936.662828939,-1785.377311638
gdb_34679,N#CC1C2C1N1CC2C1,5.14968,1.10476,1.09846,4.5631,77.05,-0.2466,0.0213,0.2679,1120.4863,0.139237,-380.810502,-380.803854,-380.80291,-380.841523,27.101,-1702.552398728,-1713.490508107,-1722.973424115,-1585.774228846
gdb_87475,CN1CC11C2CC1C2=O,3.61595,1.2897,1.14863,2.6312,77.35,-0.2335,0.0047,0.2382,1106.822,0.147133,-401.872056,-401.864166,-401.863222,-401.904284,30.742,-1753.106406295,-1764.1537022401,-1774.229614253,-1630.4522421371
gdb_75050,CC1=CCC(=O)C(=N)N1,2.95325,1.39301,0.95764,3.9365,79.32,-0.2113,-0.0637,0.1476,1193.9935,0.136705,-418.057913,-418.049469,-418.048524,-418.091467,31.553,-1721.1291751641,-1730.9396508701,-1740.421939369,-1605.6844619071
gdb_41412,C1CC23CCC4C2N4C13,3.20105,1.87695,1.50197,1.778,80.77,-0.216,0.083,0.2991,939.9096,0.174383,-365.959558,-365.952951,-365.952007,-365.990051,28.434,-1944.3479316621,-1957.9780546511,-1969.239958674,-1807.4901012891
gdb_104926,CC1(C)OC1(CO)C=O,2.07642,1.53993,1.02028,3.4601,72.97,-0.2524,-0.038,0.2144,1209.7949,0.154826,-460.15179,-460.141492,-460.140548,-460.187087,36.825,-1803.8944747191,-1814.3186542271,-1824.987562245,-1676.2767143711
gdb_45418,O=C1OC2CNC1C=C2,2.69259,1.79531,1.77076,5.1897,68.02,-0.2402,-0.0248,0.2153,870.1852,0.127965,-437.913776,-437.907275,-437.906331,-437.944466,26.495,-1642.952848926,-1653.094021875,-1661.983941878,-1532.448514026
gdb_113520,OCC1CC11CCC1=O,2.5769,1.19379,1.0664,4.02,77.93,-0.2328,-0.0142,0.2186,1225.5932,0.157968,-423.018109,-423.009008,-423.008063,-423.052442,33.497,-1856.6842968531,-1867.860232143,-1878.528512652,-1728.717641501
gdb_76669,NC(=O)CC1C(O)C1O,3.05694,1.05007,0.90645,5.4201,68.37,-0.2293,0.0313,0.2606,1292.2007,0.146861,-476.227524,-476.218069,-476.217124,-476.262259,35.081,-1702.8140699811,-1712.8780593231,-1722.953343827,-1581.221023542
gdb_76956,OC1C(C=O)C11COC1,2.50559,1.20299,1.00369,2.8427,70.58,-0.2477,-0.0282,0.2195,1212.2307,0.134084,-458.919202,-458.910464,-458.90952,-458.953174,31.461,-1658.2860313411,-1667.912019401,-1677.394935409,-1543.20778334
gdb_2569,O=CC1(CO1)C#N,4.78423,2.27925,1.71724,2.2343,48.82,-0.2918,-0.0778,0.2141,674.7265,0.064771,-359.29518,-359.288646,-359.287702,-359.325943,21.976,-1063.1596332861,-1067.9475269561,-1073.280725947,-997.697266897
gdb_89155,CC1CC2C(O)CC12C,2.24621,1.43674,1.1776,1.3228,85.29,-0.2456,0.0753,0.3209,1205.1422,0.204997,-388.272682,-388.263203,-388.262259,-388.306342,37.086,-2152.421758445,-2166.915333818,-2179.956225856,-1997.546889664
gdb_124039,c1c2c(on1)C=CCO2,3.78499,1.64664,1.16892,3.5723,71.75,-0.2118,-0.0488,0.163,967.5728,0.103348,-436.673937,-436.667564,-436.66662,-436.704776,24.862,-1492.7943377891,-1501.238726402,-1508.942654395,-1395.754463502
gdb_103600,CC1(CC(C1)(C)OC)C,2.79671,1.11033,0.96202,1.0229,89.37,-0.2404,0.0784,0.3187,1399.9614,0.225871,-389.486841,-389.476091,-389.475147,-389.521984,41.119,-2286.4658384621,-2301.9389553841,-2316.165839432,-2119.150603756
gdb_5012,c1cc(c(=O)oc1)O,3.50731,2.39225,1.4222,3.1518,60.7,-0.2232,-0.0515,0.1717,787.3568,0.085441,-418.540676,-418.534616,-418.533672,-418.570786,23.357,-1325.2908503831,-1332.153916316,-1338.672479808,-1243.6582045731
gdb_66188,CC1(OCC=C1)C1CN1,2.65546,1.46451,1.28908,2.1659,79.69,-0.2367,0.0114,0.2481,1092.6767,0.171163,-403.125859,-403.117279,-403.116335,-403.159066,32.871,-1912.0274531081,-1924.418873331,-1935.680777354,-1776.616658489
gdb_75297,CC1=CCC2OC(=O)C12,2.3285,1.8796,1.18487,3.9741,73.75,-0.2446,-0.001,0.2436,1043.495,0.136905,-421.87667,-421.869074,-421.86813,-421.908833,28.975,-1768.2726713161,-1778.6159021631,-1788.0988181711,-1652.3152832061
gdb_64124,CC1(C)CC(CO1)C#C,3.45618,0.99748,0.96392,0.9859,84.87,-0.2468,0.0511,0.2979,1344.3695,0.180764,-387.075623,-387.066044,-387.0651,-387.109988,36.664,-2029.1080823281,-2041.7618013131,-2053.616701341,-1888.0465691641
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_4613,OC1=CNC(=N)C=N1,5.75454,1.60075,1.25238,1.3005,67.74,-0.1886,-0.0591,0.1295,889.0902,0.097897,-394.811312,-394.804785,-394.803841,-394.841847,25.285,-1321.971327773,-1329.429272238,-1336.540831735,-1233.507618989
gdb_88813,OC1CC1C1COC1=N,3.17688,1.08773,0.90016,2.6897,73.55,-0.257,0.0329,0.2898,1292.4199,0.147541,-439.058932,-439.05032,-439.049376,-439.093167,31.836,-1733.6969254161,-1744.2905323541,-1754.366444367,-1612.0461481491
gdb_42226,O=C(C#C)C1C2COC12,4.15698,1.11914,1.02448,3.5504,75.04,-0.2439,-0.0576,0.1863,1156.7638,0.110948,-420.548223,-420.540251,-420.539307,-420.581415,29.466,-1562.5118427071,-1570.842024682,-1579.13894868,-1460.5711231301
gdb_107877,CCC12CC3C1C(O)C23,2.34008,1.60793,1.14146,1.7651,82.53,-0.2501,0.0619,0.312,1151.068,0.182063,-387.018106,-387.009448,-387.008504,-387.051506,33.655,-1993.0156471751,-2006.2473019491,-2018.102201977,-1851.3485878261
gdb_56063,C(C#N)N=COC(=O)N,3.96489,0.7967,0.6661,4.8907,66.8,-0.283,-0.0125,0.2704,1560.2587,0.099202,-470.055548,-470.045888,-470.044944,-470.092186,31.8,-1434.707712186,-1441.088223698,-1448.792151691,-1340.690548752
gdb_37455,C1C2C1C1COC3C2C13,2.76367,2.08468,1.79233,1.5925,75.88,-0.2221,0.0773,0.2994,864.2318,0.163372,-385.860087,-385.853963,-385.853019,-385.890146,26.931,-1894.1999224181,-1907.2445795101,-1917.913487528,-1763.8073172721
gdb_7767,CN1CC=CC(=O)C1,3.51469,1.83008,1.25163,3.73,72.25,-0.2212,-0.0497,0.1716,958.0816,0.142859,-363.880907,-363.873488,-363.872544,-363.912479,27.981,-1662.508539402,-1672.9622118331,-1682.44575535,-1548.569847745
gdb_40201,C1NC11COC2COC12,3.07775,1.5917,1.27338,1.2114,71.18,-0.2442,0.0612,0.3054,1012.1944,0.149581,-439.034358,-439.027071,-439.026127,-439.066279,28.422,-1718.27651925,-1729.701575613,-1739.777487626,-1595.173686157
gdb_37376,C1C2C1C1OC3C(O1)C23,3.02478,2.08554,1.88606,1.4361,68.51,-0.2274,0.0832,0.3106,811.7267,0.1397,-421.799195,-421.793458,-421.792514,-421.828912,25.243,-1719.6564115411,-1731.166181619,-1740.649097627,-1602.164136417
gdb_7378,COCC(C)C(C)=O,4.00322,1.04192,0.93242,1.6588,72.5,-0.2409,-0.0113,0.2296,1323.2874,0.173424,-386.155318,-386.144983,-386.144039,-386.191474,35.09,-1846.2896102681,-1857.5791246871,-1868.841656219,-1715.223060456
gdb_57262,CC(N)(C#N)C1(O)CC1,2.19857,1.42366,1.30746,5.3714,75.03,-0.2565,0.0331,0.2897,1108.825,0.157274,-419.192636,-419.182829,-419.181885,-419.226653,37.395,-1805.326450257,-1816.0587366841,-1826.727644702,-1676.801311895
gdb_4893,COc1coc(=O)[nH]1,5.52351,1.39951,1.18115,4.9722,56.08,-0.2156,0.0298,0.2454,962.0904,0.095211,-435.769701,-435.762281,-435.761337,-435.802031,26.049,-1320.0593078501,-1326.956886778,-1334.0684462751,-1232.826144215
gdb_27579,Cc1ncnc(n1)C#C,3.64952,1.28096,0.95373,0.6768,79.58,-0.2693,-0.0721,0.1973,1167.2818,0.100936,-395.753215,-395.745194,-395.74425,-395.787065,28.484,-1518.342739215,-1525.7529929961,-1533.456920989,-1423.088128033
gdb_11811,OC1C(=O)NC11CC1,3.71127,1.78523,1.37504,2.6139,62.53,-0.245,0.0206,0.2656,889.4345,0.117725,-399.791792,-399.783951,-399.783007,-399.824088,28.618,-1470.254842018,-1478.665972654,-1486.963524161,-1369.885404977
gdb_23695,FC1=NC=CC(=N)O1,3.86477,2.06305,1.34505,0.4995,56.98,-0.2474,-0.0589,0.1884,803.0993,0.07307,-438.720434,-438.714471,-438.713527,-438.750765,22.157,-1180.655673464,-1186.690427517,-1192.615995004,-1105.574221614
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_81163,CC1C2CC1(CC2)C=O,2.37627,1.59214,1.22108,2.8179,82.73,-0.2432,-0.0217,0.2215,1112.7382,0.183479,-387.096393,-387.087986,-387.087042,-387.129431,32.721,-2042.141444258,-2055.5306037911,-2067.385503819,-1900.2472266511
gdb_63450,CC1(C(O1)(C#C)C#C)C,1.92098,1.77535,1.06502,1.8099,82.54,-0.2568,-0.0024,0.2545,1159.6724,0.130192,-384.60654,-384.59658,-384.595636,-384.640697,37.054,-1735.439517909,-1744.299944989,-1753.782860997,-1620.989406417
gdb_27417,CC1=NC(=N)C=CN=C1,2.39296,1.75085,1.10471,3.0042,83.22,-0.2361,-0.084,0.152,1087.2148,0.125169,-396.9428,-396.934895,-396.933951,-396.975355,29.585,-1636.966413066,-1646.226563379,-1655.116483382,-1527.528215957
gdb_57100,CC(C#N)C1COCO1,2.59504,1.30155,1.12452,3.4823,71.06,-0.268,0.0292,0.2972,1154.9342,0.14803,-439.099253,-439.090422,-439.089478,-439.133528,31.443,-1758.998715805,-1769.454898272,-1779.530810285,-1637.373038898
gdb_65847,CC1(OCC(=N)O1)C#N,2.68607,1.3792,1.26485,2.9076,67.08,-0.2909,-0.0038,0.2871,1052.8992,0.111681,-453.969851,-453.961604,-453.96066,-454.002879,30.158,-1529.5362447571,-1537.6926067391,-1545.9895307371,-1426.8763998661
gdb_84435,CC1C=CC2(C)NC12C,2.45397,1.64366,1.21323,1.636,87.34,-0.2213,0.019,0.2403,1139.36,0.193671,-367.211831,-367.202579,-367.201634,-367.244892,36.336,-2102.3088897051,-2116.0563568771,-2128.503625401,-1953.6915406721
gdb_132981,CN1C=CC(F)=NC1=N,3.34291,1.38365,0.98455,4.2733,72.86,-0.215,-0.0434,0.1716,1113.0483,0.114033,-458.141709,-458.13413,-458.133186,-458.173962,28.47,-1528.547918082,-1537.1234560761,-1545.420380074,-1425.43689422
gdb_104153,CCC1(C)OCC(C)=C1,3.12843,1.03474,1.00415,1.6234,89.08,-0.2248,0.0248,0.2496,1382.291,0.203676,-388.315145,-388.30489,-388.303946,-388.350141,38.228,-2179.067673112,-2193.0743015011,-2206.115193539,-2025.0311563551
gdb_7745,CC1=CCCC(=O)N1,3.2607,1.87523,1.24023,3.2598,71.9,-0.2126,0.0019,0.2146,971.578,0.143622,-363.927209,-363.919621,-363.918677,-363.958966,28.778,-1691.5634611201,-1701.9110845301,-1711.394628047,-1577.740858628
gdb_91776,OC1CC2OC1CCO2,2.42414,1.81544,1.60578,2.5546,68.87,-0.2492,0.062,0.3111,940.0112,0.162519,-460.173266,-460.166042,-460.165097,-460.204562,29.613,-1817.3708580031,-1829.724000177,-1840.3922806861,-1687.2424341461
gdb_4329,OC1=NC(=N)NC=N1,4.14742,2.03925,1.36707,3.991,59.97,-0.2329,-0.0469,0.186,813.9839,0.087816,-410.899208,-410.89314,-410.892196,-410.929509,22.988,-1228.522687493,-1235.379478336,-1241.898041828,-1146.28951557
gdb_132015,Cc1c(=O)ncoc1F,2.3952,1.86054,1.05391,3.5407,62.43,-0.2625,-0.0505,0.212,1021.3132,0.088542,-497.900473,-497.892893,-497.891949,-497.933,27.187,-1401.712033948,-1408.509838945,-1415.6207709331,-1312.248075818
gdb_76546,CC1C(C)C11OCC1C,2.40459,1.26255,1.14278,1.5746,86.29,-0.2188,0.0759,0.2947,1272.4629,0.203765,-388.268234,-388.257921,-388.256977,-388.303612,37.678,-2149.6305984131,-2163.6008312801,-2176.641723318,-1995.833790094
gdb_56902,CC(C#C)C1OC1(C)C,2.41833,1.10265,0.92976,1.2558,84.74,-0.2566,0.049,0.3056,1389.5497,0.178206,-387.052904,-387.042235,-387.041291,-387.088605,39.16,-2014.8517053571,-2026.8214395321,-2038.67633956,-1874.628544217
gdb_81493,CC1(C#N)C2OC1C2O,2.27388,1.96312,1.20194,3.1941,69.56,-0.2648,0.0211,0.286,1007.2373,0.122515,-437.818334,-437.810074,-437.80913,-437.850769,31.357,-1583.062134948,-1592.099519566,-1600.989439569,-1473.652803253
gdb_73214,OC12COC1CC=CC2,2.46922,1.76436,1.31997,2.2027,75.18,-0.2445,0.0072,0.2517,1017.2853,0.160187,-423.016888,-423.008958,-423.008013,-423.049423,31.185,-1855.9181083641,-1867.828856693,-1878.497137202,-1726.82319183
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_128216,Cc1c(cn(n1)C)NC,2.3695,1.35061,0.87632,2.1764,85.39,-0.1816,0.0361,0.2177,1358.5007,0.171017,-399.348092,-399.338123,-399.337179,-399.383353,35.361,-1890.605550866,-1902.124733579,-1913.386637602,-1756.123469567
gdb_60911,CC(C=O)C1=CCOC1,3.047,0.98323,0.89569,1.9061,79.46,-0.2318,-0.0319,0.1999,1366.7228,0.157575,-423.036193,-423.026779,-423.025835,-423.071865,32.913,-1868.0321696091,-1879.011694582,-1889.6806026,-1740.905748808
gdb_39351,C1N2CCC3COCC123,2.8401,1.76415,1.32165,2.1688,77.33,-0.2361,0.0775,0.3137,1007.9711,0.174323,-403.134816,-403.127561,-403.126617,-403.166434,29.231,-1917.648051221,-1930.8709208691,-1942.132824892,-1781.240144801
gdb_38608,C1C2OC3C4OC3C4C12,3.69732,1.71673,1.46791,2.0573,70.07,-0.2368,0.0764,0.3132,900.8971,0.138063,-421.738522,-421.732406,-421.731462,-421.768733,26.108,-1681.583557984,-1692.8555021511,-1702.3384181591,-1564.4012723061
gdb_111789,COC1C2CCC1C2C,2.48655,1.39602,1.14803,1.0603,85.59,-0.244,0.0907,0.3347,1217.5703,0.207144,-388.276971,-388.268093,-388.267149,-388.310344,34.486,-2155.1131445461,-2169.9838528281,-2183.024744866,-2000.0581806821
gdb_18908,OC12C3C4C3C1CC24,3.39202,2.73793,2.21652,1.119,66.65,-0.2195,0.0681,0.2876,690.5995,0.131625,-346.524952,-346.519041,-346.518097,-346.554455,24.972,-1588.090364565,-1598.602395333,-1607.492942845,-1479.846944592
gdb_36185,C#CCC12CN3CC1C23,3.95172,1.11823,1.10078,1.3684,80.24,-0.2244,0.0496,0.2741,1166.9926,0.147645,-364.696317,-364.688557,-364.687613,-364.728882,30.536,-1779.5044549071,-1790.6339545311,-1800.709866544,-1657.3177849541
gdb_74623,CC1=CC2C3NC1C23O,3.00228,1.44654,1.39352,1.2914,77.09,-0.2117,0.017,0.2287,1028.8909,0.148229,-401.894019,-401.88632,-401.885376,-401.925704,31.041,-1766.8883864621,-1778.0555366261,-1788.131448639,-1643.8934849171
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_109416,COC1C(=O)C2OC12C,2.29081,1.55811,1.085,2.9644,69.87,-0.2284,-0.034,0.1944,1144.8942,0.132546,-458.922585,-458.913464,-458.91252,-458.956759,32.43,-1660.4088942881,-1669.794546401,-1679.277462409,-1545.457403105
gdb_1893,CC1COC(C)O1,5.25046,2.0867,1.65872,1.131,60.71,-0.251,0.0914,0.3423,795.1278,0.14806,-346.869123,-346.861667,-346.860723,-346.900929,26.742,-1570.890342875,-1581.320169964,-1590.80434099,-1459.59220909
gdb_90700,OC1CC2C1C=CC2=O,3.41518,1.32227,1.05261,2.876,74.71,-0.2375,-0.0488,0.1887,1111.987,0.136932,-421.844404,-421.836796,-421.835851,-421.876925,29.401,-1748.0254659221,-1758.3611666611,-1767.84345516,-1632.2927260341
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_106292,COC12CC(C)(C1)C=C2,3.69654,1.21239,1.12506,1.0716,83.48,-0.2262,0.0133,0.2395,1194.6789,0.181636,-387.053268,-387.044584,-387.04364,-387.086083,34.392,-2015.0801186331,-2028.2954581731,-2040.150358201,-1873.045966519
gdb_32129,CNc1cc(ncn1)O,3.14852,1.27785,0.91418,2.5057,76.33,-0.2229,-0.0022,0.2208,1223.1666,0.126832,-434.144111,-434.135967,-434.135023,-434.177334,29.896,-1626.615024602,-1635.724572755,-1644.614492758,-1517.339979833
gdb_112940,CCC1CC(C1)C(N)=O,4.16723,0.81196,0.76808,3.2686,83.34,-0.2403,0.0331,0.2734,1584.3075,0.193637,-404.384054,-404.3737,-404.372756,-404.421088,37.15,-2073.7045194491,-2086.7598441941,-2099.207740227,-1927.3242400011
gdb_109107,CC1C(=O)NC=C1CO,3.20818,1.13946,0.88047,3.5856,74.76,-0.206,0.0029,0.2088,1289.1439,0.146952,-439.128301,-439.118921,-439.117977,-439.162872,33.764,-1777.2265972371,-1787.338277263,-1797.414189276,-1655.786662994
gdb_69653,CC12CC3(CCC3)C1O2,3.98528,1.13842,1.06972,1.7844,82.94,-0.2417,0.0856,0.3272,1233.5864,0.181862,-387.050478,-387.042003,-387.041059,-387.083317,33.343,-2013.3293685231,-2026.6758574441,-2038.530757472,-1871.3102766251
gdb_71625,CC12CC3C1COCC23,2.68039,1.60875,1.51528,1.3883,82.27,-0.2415,0.0864,0.3279,1017.0311,0.184877,-387.054103,-387.04657,-387.045625,-387.085668,30.742,-2015.6040886481,-2029.5416910471,-2041.395963566,-1872.7855502841
gdb_41879,C1CC2CN=COCC12,3.003,1.52273,1.11669,2.3624,78.58,-0.2372,0.0225,0.2597,1106.6416,0.174388,-403.143289,-403.1357,-403.134756,-403.175468,29.944,-1922.964934978,-1935.97821662,-1947.240120643,-1786.9090611071
gdb_118207,COCC(C)OC(C)=O,3.10976,0.83167,0.72841,2.2364,77.12,-0.2595,0.0204,0.28,1640.2588,0.178644,-461.396267,-461.385112,-461.384168,-461.434011,37.888,-1956.9633725981,-1968.626882381,-1980.481782409,-1817.510165001
gdb_107095,OCC12CN1C(C2)C#C,2.53679,1.35915,1.05876,1.8215,78.21,-0.2443,0.0288,0.2731,1173.3133,0.146604,-401.861065,-401.8524,-401.851456,-401.894549,33.103,-1746.209454876,-1756.770431346,-1766.846343359,-1624.343442022
gdb_20079,C1OC1C1OCCO1,4.83529,1.51846,1.36424,2.8043,60.11,-0.2505,0.0881,0.3387,920.8527,0.130887,-420.843526,-420.836263,-420.835319,-420.876348,25.77,-1514.6467112051,-1524.309094787,-1533.1996422991,-1407.9739462591
gdb_15109,C#CCCCC1CC1,7.8121,0.70256,0.67406,0.8036,81.67,-0.2562,0.0586,0.3148,1669.2142,0.175615,-311.82745,-311.818282,-311.817337,-311.861992,33.42,-1913.901194982,-1925.9242674221,-1937.186171445,-1782.333892988
gdb_82363,CC1C2CN2CC1C=O,2.55385,1.4925,1.18945,1.1772,77.82,-0.2373,-0.0338,0.2035,1106.0778,0.171234,-403.137681,-403.129176,-403.128231,-403.171319,32.294,-1919.445864506,-1931.884347904,-1943.145624418,-1784.305526266
gdb_13227,C1C(CO1)C#CC#N,9.04507,0.80417,0.78185,3.9142,73.07,-0.2738,-0.0498,0.224,1361.7297,0.09585,-361.422661,-361.41519,-361.414246,-361.455462,25.493,-1375.640290016,-1382.507121003,-1389.6186805,-1289.214730464
gdb_76904,OC1C(O)C2CCCC12,2.2549,1.75236,1.42748,2.2176,76.14,-0.2474,0.0501,0.2975,1028.3741,0.184627,-424.226803,-424.218491,-424.217547,-424.259693,32.912,-1987.2990401851,-2000.747185564,-2012.6020855921,-1845.055927574
gdb_114163,OCC1CC2(OC12)C#C,5.16027,0.90359,0.83599,1.1346,76.92,-0.2443,0.019,0.2633,1359.8675,0.133561,-421.743552,-421.734714,-421.73377,-421.777223,32.917,-1684.7399282541,-1694.3037929231,-1703.786708931,-1569.728823716
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_76925,CC1C(C=O)C(C)C1=O,1.97861,1.53351,1.00121,1.8829,76.65,-0.2495,-0.0328,0.2167,1222.9524,0.156066,-423.048333,-423.03846,-423.037516,-423.083749,34.815,-1875.6501288691,-1886.341627211,-1897.010535229,-1748.363065764
gdb_16986,C1OC23CC(OC2)C13,4.01935,2.19734,2.08782,1.117,64.2,-0.2407,0.0414,0.2821,719.7229,0.132212,-383.609313,-383.603589,-383.602645,-383.638741,24.136,-1504.351798551,-1514.980545993,-1523.871093505,-1395.8052917311
gdb_125526,Cc1nnn(n1)C2CC2,5.68483,1.00624,0.92259,2.509,76.41,-0.2612,-0.0175,0.2437,1293.1409,0.136768,-414.170022,-414.161722,-414.160778,-414.205367,29.334,-1630.603471806,-1640.503681299,-1649.986597307,-1515.922437002
gdb_67813,CC12C=CC3CC1C2O3,2.94086,1.84313,1.5843,1.3563,78.59,-0.2214,0.0155,0.2369,932.6052,0.161754,-385.89878,-385.891885,-385.890941,-385.929467,29.269,-1918.4801281551,-1931.0409758081,-1941.709883826,-1788.4815986611
gdb_69151,CC12OC1C(=O)C1OC21,2.80727,1.68895,1.31273,3.8878,64.7,-0.2463,-0.0554,0.1909,969.5353,0.111201,-457.732541,-457.725143,-457.724199,-457.764304,28.307,-1541.4971938061,-1550.186938438,-1558.483862436,-1438.403740196
gdb_34424,C#CC12CCC3C1CC23,2.98011,1.70393,1.26063,0.7225,85.96,-0.2495,0.0467,0.2962,1026.1385,0.160891,-348.691119,-348.683862,-348.682918,-348.722428,30.165,-1924.8468344691,-1937.1811513731,-1947.850059391,-1795.494639245
gdb_105239,CC1CC1(CO)C1CC1,2.47183,1.21511,0.9639,1.3717,85.65,-0.2461,0.0728,0.3189,1338.6429,0.204919,-388.259659,-388.249708,-388.248764,-388.294383,37.899,-2144.249708738,-2158.4470998631,-2171.487991901,-1990.042509533
gdb_106689,CC12CC1(CO)C1CN21,2.57286,1.49997,1.26268,1.402,78.56,-0.2261,0.0645,0.2906,1090.8475,0.170552,-403.08176,-403.073031,-403.072087,-403.114903,33.766,-1884.354933717,-1896.6528550991,-1907.914759122,-1748.9039785221
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_104388,CC1(CO)CCCC1O,2.21951,1.35099,1.06626,2.0031,79.88,-0.2506,0.0588,0.3094,1249.3511,0.205588,-425.436097,-425.426003,-425.425059,-425.470731,38.275,-2118.2902889171,-2132.397318746,-2145.438210784,-1963.77059023
gdb_63028,CC1(O)C2OC2CC1=O,2.27415,1.8172,1.40432,1.4082,67.25,-0.2445,-0.03,0.2146,979.8492,0.134252,-458.973384,-458.965038,-458.964093,-459.006251,31.826,-1692.2857239791,-1702.157695567,-1711.639984066,-1576.5140785331
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_133871,C1C2C3OC4CC13C2O4,3.23767,2.02287,1.9819,2.1011,70.5,-0.2508,0.0836,0.3344,798.0812,0.139644,-421.754627,-421.749139,-421.748195,-421.784075,24.583,-1691.6895904291,-1703.355610248,-1712.838526256,-1574.028515384
gdb_125178,Cc1c2c(n[nH]1)OCC2,3.25632,1.52538,1.06134,3.8632,75.05,-0.2058,0.0259,0.2317,1105.204,0.138406,-418.029753,-418.021715,-418.020771,-418.063106,29.283,-1703.4585217241,-1713.523766084,-1723.0066820921,-1587.8876791581
gdb_65049,CC1(CN1)C1(CN1)C#C,2.32112,1.52594,1.20297,2.6118,81.23,-0.2391,0.0399,0.279,1117.2761,0.158207,-381.982728,-381.973628,-381.972684,-382.016246,35.02,-1810.283143848,-1821.4597066471,-1832.128614665,-1681.7009021671
gdb_130487,c1cc-2nconc2c1,3.96286,1.73845,1.20836,0.9327,76.42,-0.2198,-0.0863,0.1335,924.8361,0.091761,-415.601376,-415.59541,-415.594466,-415.631585,23.957,-1435.3333386591,-1443.144570691,-1450.255502679,-1344.531531341
gdb_76759,CC1C(O)C2CCC12C,2.17692,1.51515,1.33063,1.5374,84.32,-0.2498,0.0581,0.3079,1144.5183,0.205126,-388.270753,-388.261264,-388.260319,-388.304459,37.043,-2151.2112935841,-2165.698593867,-2178.738858396,-1996.365290217
gdb_121053,CCOC1COC(=O)C1,3.57992,0.89189,0.84634,5.086,72.68,-0.2621,0.0161,0.2782,1445.5135,0.158721,-460.205081,-460.196106,-460.195162,-460.239864,32.307,-1837.3350568381,-1848.589430753,-1859.258338771,-1709.3947568641
gdb_45942,C1CC(=O)C2(C1=O)CC2,2.19947,1.94934,1.13957,0.8205,73.81,-0.2395,-0.0413,0.1982,1053.633,0.135637,-421.876867,-421.868726,-421.867782,-421.91032,30.234,-1768.3962905891,-1778.3975290311,-1787.880445039,-1653.248389089
gdb_15989,CCC1OCC11CO1,3.73741,1.49123,1.2043,1.7318,68.11,-0.2518,0.0721,0.3239,1041.9654,0.152536,-384.899776,-384.89166,-384.890716,-384.932579,29.62,-1686.277325304,-1697.182176706,-1707.258716228,-1566.477699587
gdb_97075,CN=C1COC(=NC)N1,4.48189,0.95574,0.7996,0.4349,81.43,-0.2318,0.0068,0.2386,1436.2322,0.147212,-435.293781,-435.284151,-435.283207,-435.329476,33.017,-1720.1916767181,-1730.145851985,-1740.221763998,-1599.096872425
gdb_68792,CC12CC(C#N)C1(C)N2,2.67821,1.31005,1.13512,3.887,80.65,-0.2388,0.0313,0.2701,1164.087,0.158694,-382.058303,-382.049273,-382.048329,-382.091736,33.983,-1857.7071365231,-1868.9276249521,-1879.59653297,-1729.0715565771
gdb_33012,CNCc1ncccn1,3.79068,1.0966,0.96411,2.7516,79.74,-0.2164,-0.0409,0.1755,1263.8098,0.150259,-398.171788,-398.163532,-398.162587,-398.205649,30.104,-1780.315824044,-1791.132824186,-1801.20810869,-1658.326191917
gdb_71631,CC12OC3C1CCOC23,2.78522,1.59254,1.55195,1.9914,74.41,-0.2307,0.075,0.3057,981.0046,0.160284,-422.972817,-422.965392,-422.964448,-423.004331,29.897,-1828.2631592251,-1840.4907995991,-1851.159707617,-1698.5275560021
gdb_87910,CC1CC11CC(=O)CO1,3.48794,1.11936,0.97371,2.0726,76.24,-0.2417,-0.0239,0.2179,1257.7309,0.157862,-423.037533,-423.028908,-423.027964,-423.071005,32.685,-1868.8730316691,-1880.3476612431,-1891.016569261,-1740.3660910681
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_37684,C1C2C3C4C5CC1(C24)N35,3.22182,2.43688,2.00422,1.4899,77.97,-0.2183,0.0785,0.2968,774.1439,0.151502,-364.692141,-364.686801,-364.685857,-364.721335,24.62,-1776.8839773231,-1789.5320487271,-1799.60796074,-1652.5819745311
gdb_97716,CCC#CC12CC1CC2,4.69418,0.68955,0.6658,0.1951,96.28,-0.2167,0.0446,0.2613,1812.6805,0.182243,-349.910489,-349.901032,-349.900088,-349.946464,34.882,-2062.160863885,-2074.8917664771,-2086.746666505,-1922.3656638831
gdb_47255,C1C=CCNC(=O)C1=O,2.29129,1.70401,1.23972,5.0219,70.69,-0.2331,-0.037,0.1961,1032.3691,0.124949,-437.926211,-437.918012,-437.917068,-437.959632,29.951,-1650.7559233411,-1659.831586008,-1668.721506011,-1541.96531552
gdb_40991,C1CC23C1C1C2COC31,3.8633,1.5337,1.45694,1.5005,79.76,-0.2279,0.0815,0.3095,965.1401,0.16151,-385.780398,-385.773995,-385.773051,-385.810749,27.615,-1844.1943577171,-1857.0639397981,-1867.732847816,-1713.9849851991
gdb_26972,Cc1c(cc[nH]1)CC#C,2.94506,1.21754,0.9551,2.1178,84.52,-0.1943,0.0421,0.2364,1249.0056,0.147127,-364.821598,-364.812429,-364.811485,-364.856091,33.929,-1858.1194099361,-1868.3647493791,-1878.440661392,-1737.1425773351
gdb_34592,C1CC12CN=C(O2)C#N,4.37053,1.105,0.95535,5.096,73.18,-0.2616,-0.0563,0.2054,1194.6543,0.113022,-416.811471,-416.803829,-416.802884,-416.844251,28.292,-1566.8272221,-1575.363854536,-1583.660151025,-1464.267778649
gdb_9277,CC(CO)CNC=O,5.09904,0.88419,0.8504,3.3209,69.3,-0.2505,0.0327,0.2833,1367.3836,0.163995,-402.222543,-402.212698,-402.211754,-402.258321,33.892,-1739.869731449,-1750.577545025,-1761.247080552,-1614.943357202
gdb_68405,CC12CC(C1)OC2(C)C,2.1181,1.82085,1.52819,1.5416,84.5,-0.2325,0.0792,0.3116,1056.1613,0.205285,-388.286153,-388.277184,-388.27624,-388.318736,36.443,-2160.8749321841,-2175.688537147,-2188.729429185,-2005.3242362101
gdb_13835,CC(=O)C1CN=CO1,4.29911,1.60694,1.39575,3.212,61.49,-0.2464,-0.0241,0.2223,904.1636,0.118503,-399.827702,-399.820024,-399.81908,-399.86072,26.612,-1492.788690208,-1501.302104811,-1509.599656318,-1392.872314665
gdb_112424,CCC1CC(=O)CN1C,2.03519,1.36132,0.9675,2.5195,82.0,-0.2101,-0.0166,0.1935,1327.5503,0.193337,-404.3688,-404.359109,-404.358165,-404.403798,35.983,-2064.1324971631,-2077.6038603751,-2090.051756408,-1916.4746093911
gdb_69006,OC12CC1(CC2)N1CC1,2.92966,1.27759,1.15948,1.3064,80.47,-0.213,0.0826,0.2956,1163.4079,0.170196,-403.077344,-403.068618,-403.067674,-403.110901,33.501,-1881.583853973,-1893.883657882,-1905.145561905,-1746.3926875041
gdb_133134,CC1=C(F)C(=N)C=NN1,2.29991,1.86391,1.03621,4.5069,75.95,-0.206,-0.0319,0.1741,1076.8409,0.113153,-458.099028,-458.090989,-458.090045,-458.131769,29.723,-1501.765206453,-1510.052090307,-1518.349014305,-1398.9604069831
gdb_32180,c1nc(nc(n1)O)CO,2.98585,1.39817,0.95789,0.7658,65.52,-0.2711,-0.0552,0.2158,1132.4705,0.102823,-470.067354,-470.059762,-470.058817,-470.100122,27.471,-1442.1160834401,-1449.794283564,-1457.497584048,-1345.670460176
gdb_67748,CC12C=CC34OC(C13)C24,3.19892,2.00078,1.46061,2.1356,75.35,-0.2245,-0.0079,0.2166,899.541,0.135218,-384.553648,-384.546958,-384.546014,-384.584122,28.449,-1702.2493118811,-1713.1616933911,-1722.644609399,-1585.488084742
gdb_125648,Cc1c2c([nH]cn2)[nH]n1,3.44457,1.65018,1.12344,4.6309,73.12,-0.2132,0.0158,0.229,1019.6027,0.115764,-413.017915,-413.010369,-413.009424,-413.049893,28.067,-1535.497580257,-1544.0938260481,-1552.390122537,-1432.074684422
gdb_42290,N=C1CCN1C(=O)C#C,2.62942,1.49548,0.96495,1.0012,76.37,-0.26,-0.0559,0.2041,1151.7318,0.111813,-416.793307,-416.784818,-416.783874,-416.826954,30.526,-1555.429148624,-1563.434280937,-1571.731204935,-1453.413755476
gdb_101738,CCC(C)CC1CCC1,4.21399,0.68434,0.61966,0.1085,96.96,-0.2778,0.0821,0.3599,1940.2979,0.251557,-353.55905,-353.54814,-353.547196,-353.59599,40.457,-2468.1108686921,-2485.2613171711,-2500.674193229,-2288.808329559
gdb_110496,COC1C2C3C=CC2C13,5.08984,1.14559,1.09342,1.0352,80.15,-0.2179,0.0077,0.2256,1162.0837,0.160072,-385.819726,-385.812298,-385.811354,-385.851676,29.564,-1868.8730316691,-1881.099417025,-1891.768325043,-1739.6670460421
gdb_49987,O=CC1OC11CC(=O)C1,3.96567,0.92204,0.84809,1.0663,67.91,-0.2609,-0.0564,0.2045,1318.2748,0.108802,-457.75107,-457.742793,-457.741848,-457.784921,30.034,-1553.1243080671,-1561.262472288,-1569.558768777,-1451.341093249
gdb_116294,CCC1CCOC1OC,2.33515,1.23803,0.91066,0.6026,82.08,-0.2537,0.0847,0.3384,1392.0704,0.20571,-425.438786,-425.428763,-425.427819,-425.474158,36.211,-2119.9776606181,-2134.1292435861,-2147.1701356241,-1965.921063573
gdb_49814,C1CN=CN(C=N1)C=O,3.42387,1.30033,0.97417,1.8354,75.01,-0.2486,-0.0372,0.2114,1156.29,0.126529,-434.094237,-434.086586,-434.085642,-434.126894,28.235,-1595.318640736,-1604.737550826,-1613.627470829,-1485.688425873
gdb_3157,CC1COC11CC1,3.94397,2.62189,1.91641,1.7269,64.09,-0.2234,0.0832,0.3067,731.2122,0.14773,-309.686189,-309.679072,-309.678127,-309.717384,26.61,-1592.773464232,-1603.4166443811,-1612.900187898,-1481.34794612
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_124413,CC(C#N)C1=CC=NN1,3.23152,1.23667,0.96511,3.7024,74.57,-0.2506,0.0071,0.2578,1189.1076,0.1263,-396.967825,-396.959578,-396.958634,-397.001962,29.718,-1652.669825791,-1661.7153680261,-1670.605288029,-1544.22434792
gdb_51030,C1C(CN1)(CC=O)C#N,2.0242,1.46422,1.02577,3.1863,72.95,-0.2526,-0.0414,0.2112,1181.8252,0.135445,-417.998531,-417.989557,-417.988613,-418.034015,31.493,-1683.8664357261,-1693.344331662,-1702.82724767,-1569.632814839
gdb_82481,CC1C2CC3(C)CC1C23,3.15895,1.41813,1.32289,0.1425,88.8,-0.2512,0.0851,0.3364,1117.8266,0.206904,-351.128569,-351.120343,-351.119398,-351.16059,33.901,-2198.6654066911,-2213.9458783501,-2226.986142879,-2043.0180743311
gdb_61685,OC(CC1CCO1)C=O,4.59489,0.75164,0.73687,2.9951,73.59,-0.2495,-0.0357,0.2138,1571.4116,0.157446,-460.149803,-460.140432,-460.139488,-460.18537,33.09,-1802.6476143361,-1813.6534946871,-1824.322402705,-1675.199281418
gdb_97423,CN=COC1OCC=C1,5.39185,0.77603,0.72477,2.78,79.46,-0.2477,-0.0019,0.2458,1592.0249,0.146569,-439.082967,-439.074063,-439.073119,-439.117793,31.505,-1748.779104231,-1759.189478541,-1769.265390554,-1627.499184783
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_83935,CC1C2CCCC1C2=O,2.19907,1.66912,1.45527,3.0251,81.33,-0.2282,-0.006,0.2222,1053.808,0.184807,-387.112743,-387.104665,-387.103721,-387.144976,32.198,-2052.4012164081,-2065.9968264021,-2077.85172643,-1910.0018540561
gdb_118410,CCCC(CC)C#CC,1.96287,0.78367,0.58305,0.1468,99.29,-0.2391,0.063,0.3022,2033.8674,0.225942,-352.350308,-352.337984,-352.33704,-352.392213,42.318,-2337.466004928,-2351.9520501931,-2366.178934241,-2174.6500097521
gdb_92890,CC1C=CCN(C)C1=O,2.21089,1.74836,1.05115,3.2947,82.33,-0.2359,0.0152,0.2511,1176.5541,0.171685,-403.19934,-403.190236,-403.189291,-403.233507,33.534,-1958.137441937,-1970.2000474441,-1981.461323958,-1823.329055958
gdb_6737,CCC#CCC(C)O,5.49242,0.70891,0.66843,1.4705,80.7,-0.24,0.0571,0.2971,1738.7783,0.174456,-348.988615,-348.978301,-348.977356,-349.02617,35.926,-1878.357830204,-1889.6611498211,-1900.923053844,-1748.425189155
gdb_54466,NC(=O)C12CC1N1CC21,3.51995,1.36814,1.12661,3.467,72.71,-0.2296,0.014,0.2436,1077.8404,0.136366,-417.95109,-417.943225,-417.94228,-417.983505,30.835,-1654.0967812571,-1664.270584674,-1673.752873173,-1537.937335249
gdb_99865,CCC(N)(C#N)C(C)N,2.01975,1.38311,1.02786,4.0022,82.2,-0.2399,0.0255,0.2653,1288.8873,0.193317,-400.537263,-400.526232,-400.525288,-400.572674,40.794,-2008.969435991,-2021.599309634,-2034.047205667,-1861.21051927
gdb_116761,CCN=COC(C)C#N,2.96181,0.79142,0.67049,3.19,80.98,-0.2588,0.0054,0.2642,1718.4572,0.156474,-419.215016,-419.204576,-419.203632,-419.251876,36.071,-1819.370101677,-1829.705174907,-1840.374082925,-1692.628971402
gdb_517,CCC#CCC,14.22676,1.26311,1.19433,0.0,65.82,-0.239,0.0588,0.2979,1025.2475,0.141612,-234.484521,-234.476522,-234.475578,-234.518462,26.786,-1506.748882931,-1515.950047398,-1524.841849928,-1406.42964661
gdb_12191,OC1CC(C#C)C1=O,4.19558,1.43078,1.18887,1.9333,64.86,-0.2472,-0.036,0.2112,980.3952,0.104501,-382.502775,-382.494625,-382.493681,-382.535621,29.133,-1437.840864623,-1445.1701697431,-1452.874725245,-1344.8101453371
gdb_80240,CC1C2CC(=O)C1C2O,2.2999,1.598,1.27213,2.1441,75.29,-0.2324,-0.0089,0.2235,1070.6419,0.159705,-423.032075,-423.023961,-423.023017,-423.064325,32.142,-1865.4480875471,-1877.24337422,-1887.912282238,-1736.1743309481
gdb_112946,CC[NH+]1CC(C1)C([O-])=O,3.17488,1.08053,0.95404,11.8299,76.25,-0.1751,0.0008,0.1759,1300.661,0.17188,-440.254682,-440.245537,-440.244593,-440.289984,33.315,-1856.1891922521,-1868.2254423811,-1879.487346404,-1721.8370053161
gdb_31757,c1c(coc1CO)CO,4.85968,0.82417,0.71939,0.134,71.9,-0.2203,0.0119,0.2322,1514.9877,0.135712,-458.975834,-458.966875,-458.965931,-459.010427,32.118,-1693.8231210291,-1703.3104296001,-1712.7933456081,-1579.134556117
gdb_131930,Cc1[nH]cc(n1)N(=O)=O,4.40015,1.1182,0.89661,7.542,69.66,-0.2539,-0.0657,0.1882,1216.8675,0.10145,-469.97154,-469.963701,-469.962756,-470.004773,27.795,-1381.991936114,-1389.515141515,-1397.2184419991,-1285.838104535
gdb_44341,O=C1CN2C3C=CC2C13,4.31752,1.47623,1.39093,2.3179,72.23,-0.2157,-0.0339,0.1817,933.319,0.126499,-400.712399,-400.706197,-400.705252,-400.742773,25.974,-1653.262821796,-1663.592247445,-1672.481539939,-1542.816217724
gdb_63007,CC1(O)C2CC2C2CC12,2.34186,1.7273,1.4728,1.1417,80.32,-0.2429,0.0787,0.3216,1026.813,0.183131,-387.068911,-387.060788,-387.059843,-387.100716,33.877,-2024.8962419201,-2038.463614009,-2050.317886528,-1882.228305716
gdb_41808,C1OC2CC1OCC=C2,2.3354,2.0695,1.56128,0.6228,74.95,-0.235,0.0037,0.2386,935.3553,0.162233,-423.021877,-423.014762,-423.013818,-423.053255,28.829,-1859.0487507651,-1871.4709189291,-1882.139826947,-1729.227806318
gdb_60296,CC(C)CCC#CC#C,5.52095,0.49034,0.46581,1.4878,102.71,-0.2388,-0.0075,0.2313,2351.5834,0.179285,-349.916138,-349.905239,-349.904295,-349.952833,39.351,-2065.705662226,-2077.5316968401,-2089.386596868,-1926.3622687041
gdb_128718,COc1nc(on1)CN,4.99711,0.94007,0.80851,1.3315,67.79,-0.248,-0.0124,0.2356,1393.1846,0.124822,-471.19187,-471.183102,-471.182158,-471.226181,30.464,-1519.90837417,-1528.625729198,-1537.515649201,-1411.060035521
gdb_15585,CC1OCOC1C#C,2.81643,2.11535,1.45982,1.1988,66.11,-0.254,0.0327,0.2867,887.269,0.129328,-383.702954,-383.694943,-383.693999,-383.735774,28.883,-1563.11236882,-1572.306003179,-1581.196550691,-1456.694372528
gdb_23182,C1COC2(C1=NO)CC2,2.41811,1.55569,1.04822,0.9696,76.15,-0.2266,0.003,0.2296,1146.3795,0.147169,-439.035517,-439.027199,-439.026255,-439.06851,31.915,-1719.0038021811,-1729.781896765,-1739.857808778,-1596.573658736
gdb_117384,COCC(=O)CN1CC1,3.90898,0.79397,0.72913,2.8985,76.96,-0.2304,-0.0156,0.2149,1613.8876,0.168266,-440.246394,-440.236396,-440.235452,-440.282749,34.945,-1850.9883976601,-1862.4893826121,-1873.751286635,-1717.296977701
gdb_98565,CCC(=O)C1=NCCO1,4.22801,0.97932,0.81105,2.7474,74.96,-0.2562,-0.0587,0.1976,1421.0124,0.146902,-439.121629,-439.112375,-439.111431,-439.15734,31.822,-1773.039857189,-1783.230603349,-1793.306515362,-1652.315283206
gdb_7741,C1C(=CC(=O)CO1)N,3.47907,1.84997,1.24591,5.5395,67.64,-0.2185,-0.0265,0.192,923.2813,0.120032,-399.827422,-399.82019,-399.819246,-399.858753,27.487,-1492.612987688,-1501.406271305,-1509.703822812,-1391.638004462
gdb_114981,COC1CC=CC(=O)C1,3.20471,1.09972,0.86079,4.0596,79.41,-0.2405,-0.0507,0.1898,1338.4609,0.159164,-423.054607,-423.045856,-423.044912,-423.08849,32.319,-1879.587120335,-1890.9826837751,-1901.651591793,-1751.3380859331
gdb_52192,N=COCC1OC1C#N,3.8044,0.82713,0.79578,2.1381,68.82,-0.2742,-0.02,0.2541,1426.0809,0.111204,-453.917048,-453.908176,-453.907232,-453.952253,30.296,-1496.4018870301,-1504.1660558871,-1512.462979885,-1395.108129232
gdb_100144,CC(C)(CNC=O)CO,3.22814,0.85148,0.802,3.3811,79.59,-0.2503,0.0314,0.2817,1513.58,0.191799,-441.511969,-441.500862,-441.499918,-441.548665,39.765,-2017.2964804211,-2029.87866338,-2042.326559413,-1870.4480792591
gdb_47805,O=C1CCOCC2CN12,2.28449,1.93409,1.2126,2.3112,72.51,-0.2467,0.0025,0.2491,1027.2944,0.149777,-439.088626,-439.081121,-439.080177,-439.120574,29.233,-1752.330177662,-1763.618437063,-1773.694349076,-1629.244287312
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_35897,C#CC1COCC2CC12,2.75573,1.49893,1.19334,1.6022,80.22,-0.2461,0.051,0.2972,1089.0734,0.160505,-385.843309,-385.835342,-385.834397,-385.87576,31.537,-1883.671576416,-1895.5597344211,-1906.22801493,-1754.7799727981
gdb_111121,COC1C2CC1C1OC21,3.49103,1.33019,1.22647,1.393,74.17,-0.2434,0.0882,0.3316,1086.0672,0.160231,-422.959765,-422.952319,-422.951375,-422.991689,29.677,-1820.0729117571,-1832.2873744421,-1842.95628246,-1690.594587224
gdb_106909,CCC12CN1C(=O)C=C2,3.04141,1.29707,1.22042,4.4458,77.93,-0.2502,-0.0527,0.1975,1114.0142,0.147912,-401.965819,-401.957701,-401.956757,-401.998622,30.962,-1811.943532662,-1822.847756555,-1832.923668568,-1689.650186179
gdb_67677,OC12C3CCN(C13)C2=O,2.57193,1.95865,1.42707,3.9108,68.05,-0.2377,-0.0022,0.2355,922.7529,0.125542,-437.870617,-437.86343,-437.862486,-437.902048,28.166,-1615.870187995,-1625.58088977,-1634.470809773,-1505.830837264
gdb_13145,COCC1COC1C,3.95184,1.16174,0.98788,1.9822,71.93,-0.2412,0.0847,0.3259,1239.5986,0.175674,-386.110412,-386.10124,-386.100296,-386.144961,32.106,-1818.1106911141,-1830.1299985,-1841.392530032,-1686.035734339
gdb_25438,c1c[nH]cc(c1=O)C=O,2.67939,1.55868,0.98543,6.8759,73.72,-0.2273,-0.0638,0.1635,1100.8283,0.103102,-436.757699,-436.750397,-436.749453,-436.789696,27.252,-1545.355746647,-1553.217179399,-1560.921107392,-1449.042527782
gdb_42881,O=C1C2CC=CCC1O2,2.28057,1.83364,1.57326,1.6201,73.19,-0.2508,-0.0259,0.2249,946.906,0.137176,-421.835638,-421.828442,-421.827498,-421.867163,28.298,-1742.5247220281,-1753.118956475,-1762.601872483,-1626.1669831761
gdb_17963,C1CCC=CC=CC1,2.51559,2.37847,1.4357,0.4863,83.06,-0.2151,-0.0093,0.2059,936.9867,0.180062,-311.882786,-311.875478,-311.874534,-311.913902,29.347,-1948.625033006,-1961.815272186,-1973.077803718,-1814.9078851781
gdb_54042,CC(=O)C(CC#N)C#C,2.17949,1.24614,0.91741,4.8285,75.63,-0.2627,-0.0373,0.2254,1278.8863,0.120587,-400.748888,-400.73894,-400.737996,-400.784724,34.445,-1676.1599976971,-1684.138774632,-1693.028694635,-1569.140847783
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_36761,C#CCOCC#CC#C,6.54728,0.49695,0.46458,1.5109,91.79,-0.248,-0.0289,0.2192,2206.7496,0.107968,-383.375904,-383.365973,-383.365029,-383.41186,34.421,-1591.055972099,-1598.157491452,-1606.45441545,-1491.10571107
gdb_76550,CC1C(O)C11COC1C,2.50348,1.23469,1.10839,3.0152,78.85,-0.2367,0.0638,0.3005,1236.7951,0.180465,-424.190953,-424.181165,-424.180221,-424.225432,36.195,-1964.8028425351,-1977.3247846301,-1989.179684658,-1823.556841725
gdb_87175,CC(=O)NC1(C)CC1O,2.46466,1.2879,1.06771,3.9233,76.41,-0.2451,0.0185,0.2636,1237.219,0.168925,-440.310196,-440.300221,-440.299277,-440.345561,36.687,-1891.0247268781,-1902.5401445371,-1913.80204856,-1756.712073009
gdb_126641,CCCN=c1[nH]cno1,4.93758,0.80181,0.73273,3.2869,77.27,-0.2185,0.0011,0.2196,1567.4883,0.147453,-435.256818,-435.247693,-435.246749,-435.292919,32.223,-1696.997061551,-1707.2681288631,-1717.344040876,-1576.157025912
gdb_41917,C1OC2CCN3C1C3C2,2.25835,2.10751,1.8381,0.6099,76.53,-0.2209,0.0736,0.2945,903.6605,0.175498,-403.135557,-403.128608,-403.127664,-403.167052,28.382,-1918.1130353901,-1931.5279227921,-1942.789826815,-1781.6279453631
gdb_99817,CCC(N)(C#N)C(N)=O,2.00354,1.44808,1.13666,1.9121,72.77,-0.2583,0.0032,0.2615,1170.8084,0.146565,-435.312054,-435.301781,-435.300837,-435.347199,37.044,-1731.658148675,-1741.208835655,-1751.284747668,-1610.218214432
gdb_42349,C1CN(C1)C(=O)N2CC2,3.60585,1.15546,0.93338,3.2393,78.23,-0.2352,0.0386,0.2739,1276.5756,0.160175,-419.196752,-419.187976,-419.187032,-419.231286,31.214,-1807.909277301,-1819.288525507,-1829.957433525,-1679.708561092
gdb_46299,N=C1OCC11OCC=C1,3.21164,1.3907,1.27277,2.8866,72.15,-0.246,-0.0031,0.2429,1032.7841,0.124922,-437.878648,-437.871161,-437.870217,-437.910996,28.171,-1620.909712774,-1630.432161849,-1639.322081852,-1511.445787796
gdb_74070,NC1=CC(=O)N(C1)C=N,3.55521,1.20655,0.90642,7.792,78.26,-0.2257,-0.0153,0.2104,1223.9232,0.125521,-434.113015,-434.104557,-434.103612,-434.14626,31.156,-1607.102004738,-1616.014515065,-1624.903807559,-1497.840765167
gdb_924,c1[nH]c(=O)ncn1,6.18662,2.94248,1.99406,4.2703,49.71,-0.2704,-0.0708,0.1996,573.4433,0.070235,-355.556836,-355.551792,-355.550848,-355.585782,18.158,-1066.476018351,-1072.198272922,-1077.531471913,-999.513277943
gdb_30311,CC1CNC2=C1OC=N2,3.02993,1.63015,1.10814,2.1985,74.51,-0.1924,0.0054,0.1978,1068.8265,0.139126,-418.025514,-418.018162,-418.017218,-418.057407,28.264,-1700.798511073,-1711.2942266071,-1720.777142615,-1584.311505367
gdb_1131,CC(C)CC(C)O,4.32241,1.38154,1.30878,1.3628,71.24,-0.2617,0.0712,0.3329,1057.3976,0.192564,-312.132858,-312.123425,-312.122481,-312.166682,34.288,-1872.377041925,-1885.1211222061,-1896.977277252,-1735.85932143
gdb_132563,Cc1c(ncc(n1)F)N,3.07753,1.39588,0.9669,3.187,73.06,-0.2192,-0.0414,0.1779,1131.8324,0.11309,-458.158195,-458.150399,-458.149455,-458.190354,29.783,-1538.893031456,-1547.332399997,-1555.629323995,-1435.723021748
gdb_46550,C1C(=O)CNC12COC2,3.78178,1.12785,1.03406,1.8597,71.46,-0.2393,-0.0256,0.2136,1176.4415,0.148074,-439.077912,-439.069941,-439.068997,-439.111107,30.047,-1745.6070462361,-1756.602886443,-1766.6787984561,-1623.303659609
gdb_86197,CC1CC(C)C(O)C1O,2.33977,1.39303,1.07108,2.3531,80.51,-0.2491,0.0458,0.2949,1244.1382,0.205753,-425.444282,-425.434459,-425.433514,-425.478877,37.902,-2123.4264500821,-2137.7035348501,-2150.743799379,-1968.8822785441
gdb_114952,CCC1=NCC(OC)O1,3.65117,0.97369,0.83966,1.938,77.11,-0.2502,0.0305,0.2807,1448.0555,0.170347,-440.311601,-440.302092,-440.301148,-440.346702,33.815,-1891.906377023,-1903.7142138761,-1914.976117899,-1757.428060778
gdb_104569,COC1(CC(=O)C1)C=O,2.28712,1.34416,1.03622,3.0559,70.09,-0.2536,-0.0446,0.209,1184.9168,0.13168,-458.963654,-458.954381,-458.953437,-458.998625,33.071,-1686.1800614091,-1695.4703321541,-1704.9532481621,-1571.728694899
gdb_14560,OCC1(O)C2CCC12,3.44593,1.70467,1.44283,2.0092,67.21,-0.2367,0.0582,0.295,926.1892,0.153921,-384.896781,-384.889051,-384.888107,-384.928491,30.258,-1684.397935849,-1695.545005725,-1705.621545247,-1563.9124427951
gdb_94949,CC1CCN2C1CC2=O,3.26853,1.35379,1.11236,3.7131,78.78,-0.2387,0.0149,0.2537,1143.1605,0.173016,-403.184845,-403.176775,-403.17583,-403.21762,31.271,-1949.041698982,-1961.7531487951,-1973.014425309,-1813.359820475
gdb_50807,C#CC(=O)C(=O)NC=N,4.16021,0.96598,0.78395,2.136,71.12,-0.2517,-0.1031,0.1486,1346.5105,0.087182,-452.739434,-452.730448,-452.729504,-452.774092,30.74,-1385.290123418,-1391.205650761,-1398.316582749,-1297.024079969
gdb_83709,CC1C2OCC2CC1=O,2.45747,1.71455,1.23812,3.2005,74.39,-0.2389,-0.0182,0.2207,1056.6065,0.159854,-423.045308,-423.037218,-423.036274,-423.078251,30.723,-1873.751914144,-1885.562261033,-1896.231169051,-1744.9130212821
gdb_99447,OCC(C#N)C#CC#C,3.45031,0.72478,0.61609,2.8972,84.59,-0.2638,-0.038,0.2258,1695.8616,0.098625,-399.495334,-399.48588,-399.484936,-399.530349,33.125,-1517.395200625,-1523.9068615181,-1531.610789511,-1423.2318275941
gdb_110107,COC1C(OC)C1(C)O,1.76365,1.50298,1.03492,0.2386,76.5,-0.2296,0.0747,0.3043,1284.53,0.17821,-461.314383,-461.303512,-461.302568,-461.349963,38.78,-1905.5804256421,-1917.422147981,-1929.277048009,-1764.769288569
gdb_117058,CCOC(=N)C(=O)NC,2.76151,0.9643,0.72445,4.0931,75.95,-0.2582,-0.0262,0.232,1573.2239,0.158133,-456.390507,-456.38005,-456.379106,-456.427129,35.793,-1792.8164308331,-1803.140208901,-1813.809116919,-1665.669929744
gdb_122696,C(CN=C(C=O)N)CO,3.43412,0.84494,0.7232,4.7259,77.15,-0.2311,-0.0507,0.1804,1547.5879,0.158304,-456.354838,-456.344831,-456.343886,-456.390295,35.837,-1770.433812312,-1781.03996943,-1791.708249939,-1642.556263238
gdb_130565,c1c(con1)C(=O)C#N,3.68434,1.21492,0.91364,1.4842,64.1,-0.3086,-0.1099,0.1987,1127.3657,0.066132,-451.552662,-451.545479,-451.544535,-451.585192,24.902,-1268.431632384,-1273.701452966,-1279.626392944,-1192.2012115551
gdb_118982,CCCC1(C)OCC=C1,2.94562,0.9969,0.93491,1.3019,87.93,-0.2291,0.0196,0.2487,1434.0739,0.204349,-388.306902,-388.296932,-388.295988,-388.342021,37.195,-2173.895116425,-2188.0805848791,-2201.121476917,-2019.935783275
gdb_123120,COCCOCC(=O)N,2.75143,0.76017,0.67832,2.8993,72.6,-0.237,0.0317,0.2687,1710.8302,0.168529,-477.428222,-477.417406,-477.416462,-477.46599,37.013,-1828.4112513491,-1839.3983064301,-1850.6602104531,-1695.350477935
gdb_25351,c1nc(nc(=O)o1)C=O,4.07692,1.23612,0.94853,1.8497,60.43,-0.286,-0.129,0.1571,1095.4401,0.065525,-488.73332,-488.726191,-488.725247,-488.765837,24.649,-1245.120300543,-1250.423379102,-1256.3483190801,-1168.625698425
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_48992,O=CC12COC(CO1)C2,3.24692,1.48933,1.30824,2.5702,67.76,-0.2529,-0.0383,0.2146,991.0795,0.136679,-458.966595,-458.95926,-458.958316,-458.998603,28.245,-1688.0255653781,-1698.531948565,-1708.0148645731,-1571.714889701
gdb_96109,CC12CC1OCCC2O,2.1578,1.75759,1.21942,1.9348,78.24,-0.2386,0.0721,0.3107,1103.6438,0.182883,-424.216479,-424.207757,-424.206813,-424.249261,34.41,-1980.8206372691,-1994.0115039581,-2005.8664039861,-1838.509753686
gdb_119213,COCC1(CC1O)C#C,2.33115,1.21699,0.92295,2.5427,79.93,-0.2247,0.0457,0.2703,1320.5074,0.156343,-422.96025,-422.950361,-422.949417,-422.994911,36.481,-1820.377253622,-1831.05871182,-1841.727619838,-1692.6164212221
gdb_31198,CNc1c(cc[nH]1)C#N,2.17502,1.60196,0.93396,6.559,80.62,-0.1918,0.0165,0.2084,1203.3188,0.12623,-396.980729,-396.972114,-396.97117,-397.014408,31.362,-1660.767201927,-1669.58182085,-1678.471740853,-1552.034324934
gdb_31782,CNc1ccc(n1C)N,3.01013,1.27022,0.96036,1.0208,84.46,-0.1689,0.0594,0.2283,1268.8934,0.171805,-399.347228,-399.33732,-399.336376,-399.382302,35.941,-1890.06338309,-1901.620843852,-1912.882747875,-1755.463957608
gdb_27192,OC1=C2C3CC3N2C=C1,3.25294,1.6474,1.23114,1.3773,76.47,-0.185,0.0212,0.2062,992.5601,0.126037,-400.707159,-400.700187,-400.699243,-400.738319,28.062,-1649.9746746361,-1659.8209183551,-1668.710838358,-1540.021292638
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_85724,OC1CC(C#N)C1C#N,2.54222,1.39334,1.0276,5.0298,69.67,-0.2991,-0.0049,0.2942,1123.4741,0.112796,-416.818449,-416.810058,-416.809114,-416.851866,30.384,-1571.205979902,-1579.272608097,-1587.569532095,-1469.046259684
gdb_87262,CN1CC1(C)CNC=O,3.3712,0.89462,0.7992,4.4803,81.61,-0.2378,0.0393,0.2771,1502.2339,0.181272,-420.40821,-420.398096,-420.397152,-420.443811,36.585,-1940.258455509,-1952.5752021611,-1964.430102189,-1799.356329631
gdb_118606,CCOC(CC=O)C#N,1.84854,1.04619,0.69678,3.0437,74.53,-0.2643,-0.041,0.2233,1582.3605,0.143995,-439.097015,-439.086599,-439.085655,-439.13418,34.889,-1757.5943506631,-1767.055931365,-1777.131843378,-1637.7821747661
gdb_31528,CCc1nc(c(o1)N)O,3.11841,1.13605,0.88531,1.9756,72.74,-0.2041,0.0113,0.2154,1315.9692,0.135902,-455.1834,-455.17426,-455.173316,-455.217798,33.234,-1663.1975442841,-1672.570646217,-1682.053562225,-1548.026424951
gdb_57970,CN(C)C(=O)CN1CC1,3.0221,1.03317,0.88517,2.5592,81.79,-0.2322,0.0269,0.2591,1406.1136,0.1816,-420.396738,-420.386541,-420.385596,-420.432707,35.922,-1933.0596722611,-1945.324335666,-1957.178608185,-1792.388469695
gdb_122570,OCCOC1CC2OC12,2.93592,1.28746,1.12355,2.9678,71.56,-0.2462,0.0751,0.3213,1148.7286,0.15883,-460.100529,-460.092112,-460.091168,-460.13422,31.7,-1771.7277358701,-1783.332259807,-1794.001167825,-1643.1021960681
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_23185,ON=C1COCC11CO1,2.34406,1.60282,1.03676,1.0656,68.68,-0.2524,-0.0187,0.2338,1115.564,0.123389,-474.950185,-474.942085,-474.941141,-474.983193,30.019,-1529.123971344,-1538.261129893,-1547.151049896,-1419.818178634
gdb_127696,CN1N=NC(=N)OC1=O,3.33524,1.55068,1.06562,3.4394,66.81,-0.2838,-0.098,0.1858,1036.6379,0.088954,-486.06067,-486.052857,-486.051913,-486.09411,27.284,-1289.31764194,-1295.967982322,-1303.07891431,-1199.671078691
gdb_95712,CC1COCC(=O)OC1,3.06944,1.25255,0.95258,4.7423,72.29,-0.2525,0.0025,0.255,1237.0014,0.159876,-460.191539,-460.183037,-460.182093,-460.224758,31.966,-1828.8373299601,-1840.3885156321,-1851.0574236501,-1699.91560591
gdb_64948,CC1(CN1)C#CCC=O,4.16003,0.62755,0.58456,3.9826,83.78,-0.2448,-0.027,0.2178,1892.0716,0.144808,-401.902528,-401.892551,-401.891607,-401.93997,34.585,-1772.2278605431,-1781.9655452051,-1792.041457218,-1652.8455283111
gdb_44513,O=C1NC2C3NC2C3N1,4.60147,1.413,1.23272,2.9487,68.57,-0.242,0.0534,0.2953,979.1819,0.127942,-434.045787,-434.03894,-434.037996,-434.077299,27.215,-1564.915829686,-1574.839257012,-1583.729177015,-1454.567117018
gdb_119193,CCCC1(CN1C)C#C,1.86459,1.28644,0.89392,1.4805,89.9,-0.2285,0.0449,0.2734,1425.5541,0.191132,-367.151149,-367.140609,-367.139665,-367.186586,39.033,-2064.230388567,-2077.1696241471,-2089.61752018,-1917.104000918
gdb_56357,C(CN=C(C#N)N)C#N,6.01821,0.61129,0.55887,3.3808,75.9,-0.2775,-0.0555,0.222,1813.9157,0.111608,-413.014595,-413.004958,-413.004014,-413.050251,33.021,-1533.414250377,-1540.698374849,-1548.995298847,-1432.299332644
gdb_26676,Cc1c(c(c([nH]1)O)O)N,2.26324,1.58327,0.94172,2.1752,73.02,-0.1578,0.0546,0.2123,1202.5984,0.13487,-455.166954,-455.156852,-455.155908,-455.201495,36.227,-1652.87753127,-1661.646969545,-1671.129885553,-1537.796145724
gdb_44987,O=C1CC2CC2(N1)C#C,3.43163,1.26155,1.05983,3.3525,76.58,-0.2378,0.0197,0.2576,1125.5432,0.124379,-400.747125,-400.739282,-400.738337,-400.779429,30.708,-1675.05369933,-1684.35338271,-1693.242675204,-1565.818187628
gdb_127800,Cn1c(cnn1)N2CC2,3.10496,1.46478,1.05713,5.1544,75.68,-0.2252,0.0103,0.2356,1115.1586,0.137331,-414.152632,-414.144493,-414.143549,-414.186122,29.343,-1619.691090296,-1629.692328738,-1639.175244746,-1503.846026297
gdb_64063,CC1(C)CNC(=N)C1=O,2.50252,1.51969,1.19665,5.4385,78.24,-0.2374,-0.0514,0.186,1111.3996,0.15921,-419.244819,-419.235699,-419.234755,-419.278407,34.338,-1838.071752404,-1849.2351375141,-1859.9040455321,-1709.2774126811
gdb_57681,CC(C)(CCC#C)C#C,2.95186,0.81906,0.75116,0.7235,91.07,-0.2557,0.0485,0.3041,1601.1353,0.178052,-349.894784,-349.883839,-349.882895,-349.930659,40.642,-2052.3058350401,-2064.1030042401,-2075.957904268,-1912.4478841381
gdb_9795,NC(C#N)C1(N)CC1,3.06755,1.61424,1.43006,3.1927,68.29,-0.2464,0.0342,0.2806,950.6318,0.142817,-360.027714,-360.019122,-360.018178,-360.060511,31.95,-1593.756143326,-1603.473120191,-1612.956663708,-1480.225960028
gdb_120116,CCCN1C2CC(=O)C12,2.85455,1.04228,0.90534,2.309,80.22,-0.2287,-0.0207,0.208,1384.0117,0.169743,-403.119974,-403.110942,-403.109998,-403.154802,33.395,-1908.3345626431,-1920.4423487981,-1931.704252821,-1773.9409601131
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_19827,OC1CC2C3CN3C12,3.51946,2.24245,1.85652,2.9074,66.62,-0.219,0.0547,0.2736,772.0198,0.143524,-363.776906,-363.770312,-363.769368,-363.80722,26.727,-1597.2469758931,-1608.218343249,-1617.701886766,-1482.518877914
gdb_80241,CC1C2CC(=O)C1N2C,2.26789,1.7744,1.32554,2.4241,79.12,-0.2131,-0.0121,0.2009,1058.9909,0.171175,-403.139075,-403.130694,-403.12975,-403.171677,32.665,-1920.3206120521,-1932.8369065661,-1944.098810589,-1784.530174488
gdb_83472,OC1C2COC12CC=O,3.06285,1.1044,0.98358,3.2932,68.86,-0.2451,-0.0292,0.2159,1228.1108,0.133754,-458.91664,-458.907947,-458.907003,-458.951157,31.436,-1656.678353283,-1666.332579248,-1675.815495256,-1541.942097687
gdb_3249,C1C2N1CC21CC1,6.02706,2.29139,2.1072,1.5928,64.43,-0.2255,0.08,0.3055,677.7337,0.137931,-288.573089,-288.567103,-288.566159,-288.602558,23.807,-1509.873877751,-1520.338217835,-1529.229392856,-1403.998676744
gdb_2092,CC1CCN=CO1,4.99093,2.46802,1.76713,2.3425,61.28,-0.2445,0.0291,0.2735,725.1763,0.138646,-325.800095,-325.793566,-325.792622,-325.830351,24.515,-1515.646333042,-1525.76930823,-1534.660483251,-1410.0089579461
gdb_113338,COC1CC1(CO)C#C,2.15449,1.1946,0.99563,2.0833,79.39,-0.236,0.0398,0.2759,1299.1132,0.155902,-422.958319,-422.948122,-422.947178,-422.993703,36.842,-1819.1655337431,-1829.6537191691,-1840.322627187,-1691.8583903501
gdb_127199,CN1C(=N)ON=C1C#N,3.45287,1.38619,0.99529,2.3069,68.37,-0.2481,-0.0747,0.1734,1085.6241,0.08932,-448.921222,-448.913061,-448.912117,-448.955033,28.183,-1338.488619671,-1344.92121443,-1352.032146418,-1249.330885933
gdb_9832,CC1(CC1)C(=O)OC,3.78542,1.55283,1.22336,1.6219,69.27,-0.2658,0.0172,0.283,1030.0328,0.152412,-384.970167,-384.961365,-384.960421,-385.003672,31.588,-1730.448311323,-1740.922691551,-1750.999231073,-1611.089196924
gdb_68836,CC12CC3(CN3)C1(C)O2,2.78053,1.43951,1.19305,1.7456,79.97,-0.2326,0.0802,0.3128,1133.3251,0.169082,-403.097038,-403.087987,-403.087043,-403.130281,34.661,-1893.942016219,-1906.0378797031,-1917.299783726,-1758.5538119241
gdb_132653,c1c(c(cnc1N)F)O,3.24703,1.3413,0.94992,1.4914,68.86,-0.212,-0.0095,0.2026,1124.8612,0.102199,-478.034204,-478.026782,-478.025838,-478.065818,29.151,-1473.358501532,-1481.1440056951,-1488.847933688,-1376.584063552
gdb_122908,CCOCCC(C)C#N,4.4636,0.55191,0.50731,4.7733,84.94,-0.2634,0.0365,0.2999,2182.0988,0.191932,-404.365619,-404.354473,-404.353529,-404.403375,38.322,-2062.136391034,-2074.694728651,-2087.142624684,-1916.209173084
gdb_25025,c1c([nH]c(=O)o1)C2CC2,4.25832,1.05241,0.90445,5.3862,72.08,-0.2087,0.0251,0.2338,1258.4212,0.125403,-437.927138,-437.919376,-437.918432,-437.959884,29.288,-1651.337624184,-1660.6875082841,-1669.577428287,-1542.123447788
gdb_36042,C1CC1(CC#N)N2CC2,3.76893,1.06335,0.93759,4.0177,79.56,-0.2391,0.0337,0.2728,1272.4156,0.158789,-382.035997,-382.027218,-382.026273,-382.069749,33.073,-1843.709920769,-1855.0879139571,-1865.756194466,-1715.274516194
gdb_115918,CCC1CN2CC2CO1,3.5959,1.13178,0.96062,0.5352,82.19,-0.2176,0.0876,0.3051,1308.6309,0.195681,-404.326395,-404.317755,-404.316811,-404.359764,33.456,-2037.522978018,-2051.653853189,-2064.101749222,-1888.842878085
gdb_126585,CCCCc1conn1,5.40704,0.65652,0.6285,3.707,78.17,-0.2664,-0.036,0.2304,1802.6472,0.158562,-419.198094,-419.18898,-419.188036,-419.233445,32.332,-1808.7513943791,-1819.9185445431,-1830.5874525611,-1681.0633530231
gdb_64887,CC1(CC1(C)C#N)C#C,1.98028,1.70653,1.09328,4.2925,83.42,-0.2577,0.0216,0.2794,1154.5961,0.144569,-364.788509,-364.778649,-364.777705,-364.822708,36.364,-1837.355764635,-1847.1674953591,-1857.243407372,-1716.1944443881
gdb_79119,CC1C2C3OC(=N)C2C13,5.1792,1.21139,1.11887,3.2006,77.75,-0.2535,0.0224,0.2759,1115.231,0.149716,-401.921171,-401.914118,-401.913174,-401.952422,28.546,-1783.9265108301,-1795.499031808,-1805.5749438211,-1660.659270379
gdb_19804,O=C1CC2C1C1CN21,4.15786,2.01457,1.8093,1.2118,63.76,-0.2339,-0.0325,0.2014,758.0921,0.11939,-362.600722,-362.594552,-362.593608,-362.630918,24.586,-1487.0325501511,-1496.492875835,-1504.790427342,-1385.601367882
gdb_75478,CC1=CCCC1CC=O,2.64017,1.09057,0.8437,2.7847,85.94,-0.2331,-0.02,0.2131,1405.3354,0.181629,-387.123073,-387.113532,-387.112588,-387.158475,34.473,-2058.883384378,-2071.5609487051,-2083.415848733,-1918.4725980471
gdb_72866,OC12COC1C(C2)C#N,3.13719,1.24905,1.05959,3.1844,69.24,-0.2667,0.0133,0.28,1125.5987,0.124077,-437.858764,-437.850814,-437.849869,-437.891665,29.881,-1608.4323238181,-1617.664236226,-1626.55352872,-1499.315411317
gdb_111315,CCC1N2CC2C1(C)O,2.34388,1.3423,1.13852,2.5243,81.42,-0.2237,0.0676,0.2913,1226.7165,0.192477,-404.305131,-404.295444,-404.294499,-404.339144,37.174,-2024.1796266421,-2037.65349989,-2050.100768414,-1875.903642505
gdb_118599,CCCC(NC=O)C#N,1.66335,1.18034,0.75381,3.8573,78.11,-0.2738,0.0018,0.2756,1527.4913,0.158005,-419.252233,-419.241906,-419.240962,-419.289006,35.504,-1842.72410413,-1853.130085877,-1863.7989938951,-1715.928380572
gdb_63592,CC1(O)CC11COCO1,2.89383,1.34761,1.19457,0.9022,71.33,-0.2339,0.0723,0.3061,1112.3441,0.158032,-460.140771,-460.13196,-460.131016,-460.174512,33.195,-1796.979953048,-1808.3372384391,-1819.006146457,-1668.385788696
gdb_105324,COC1(CC2NC12)C#C,2.45169,1.54452,1.18116,1.9206,78.01,-0.2348,0.0345,0.2693,1102.4893,0.145663,-401.8463,-401.837502,-401.836558,-401.87952,33.403,-1736.944284491,-1747.421802264,-1757.497714277,-1614.912609261
gdb_11518,OC(CC1CN1)C#C,4.76414,1.03689,0.93892,2.8407,70.73,-0.2438,0.0273,0.2711,1236.6451,0.140716,-363.789517,-363.780802,-363.779858,-363.823135,31.675,-1605.160491892,-1614.800912659,-1624.284456176,-1492.5056836491
gdb_52642,CC#CC(O)C#CC=O,2.62304,0.66978,0.56419,3.7372,82.62,-0.269,-0.0668,0.2022,1909.8586,0.108334,-420.563618,-420.552962,-420.552017,-420.602843,34.344,-1572.1723437621,-1578.818291581,-1587.11458807,-1474.017385982
gdb_75784,CC1(NC(=O)C1O)C=O,2.47087,1.28997,1.19897,2.9986,66.0,-0.2551,-0.0406,0.2145,1105.0103,0.120822,-475.042521,-475.032925,-475.031981,-475.077535,33.506,-1587.0656423681,-1595.264047453,-1604.153967456,-1479.018632712
gdb_70144,CC12NC1C=CCC=C2,2.82094,1.59847,1.22586,1.3989,85.72,-0.215,0.0149,0.2299,1086.7016,0.172844,-365.995438,-365.987481,-365.986537,-366.02723,32.417,-1966.862954582,-1979.6459404211,-1990.907844444,-1830.8202584
gdb_71165,OC12CC3C(C13)C21CN1,2.65493,1.85546,1.48133,0.6823,75.04,-0.2378,0.0493,0.2871,944.179,0.148343,-401.860741,-401.853417,-401.852472,-401.891974,30.2,-1746.0061419601,-1757.4086079991,-1767.483892503,-1622.7276063471
gdb_55282,CC1(C)COC1C(N)=O,2.42124,1.40263,1.14878,2.6289,74.67,-0.2351,0.0276,0.2626,1162.7147,0.169533,-440.311938,-440.302149,-440.301205,-440.346823,36.158,-1892.1178475561,-1903.749981889,-1915.011885912,-1757.503989367
gdb_130357,NC=[NH+]C1=C([O-])ON=C1,3.7205,1.04035,0.81353,10.9635,83.88,-0.1783,-0.054,0.1242,1305.9348,0.101609,-469.983461,-469.975401,-469.974457,-470.016451,29.395,-1389.472470903,-1396.856996815,-1404.560924808,-1293.166154637
gdb_47758,N=C1OCCOC1C#N,2.03863,1.8147,1.3286,4.0623,66.91,-0.2843,-0.0182,0.2661,998.9534,0.113747,-453.948368,-453.940417,-453.939473,-453.981758,28.512,-1516.0554689101,-1524.3975735561,-1532.694497554,-1413.622782277
gdb_76523,CC1C(C)C11COC1=N,2.52447,1.18723,1.18393,2.8568,81.64,-0.2511,0.0292,0.2803,1218.0481,0.170265,-403.141309,-403.132035,-403.131091,-403.175241,34.357,-1921.722467158,-1933.6783961351,-1944.940300158,-1786.7666165641
gdb_86151,CC1OC(C)C(=O)C1O,2.12879,1.70257,1.18863,1.0081,71.05,-0.2591,-0.0386,0.2205,1102.8107,0.157348,-460.188532,-460.179253,-460.178309,-460.222397,34.487,-1826.9504103971,-1838.014021576,-1848.682929594,-1698.4340571611
gdb_67707,CC12C3COC1CCN23,2.26432,1.95312,1.71042,0.4384,77.18,-0.2293,0.0886,0.3179,951.6128,0.173314,-403.141284,-403.133788,-403.132844,-403.172945,30.078,-1921.7067794331,-1934.778419412,-1946.040323435,-1785.3258559001
gdb_98054,CC(=O)C(=O)C(=O)CO,3.42112,0.96886,0.84262,2.557,63.75,-0.2533,-0.1115,0.1418,1358.0961,0.107284,-494.926268,-494.916106,-494.915162,-494.96309,33.628,-1526.3867770861,-1533.341459333,-1541.638383331,-1426.211867835
gdb_46792,O=C1CCN2CC(C2)O1,2.88055,1.65613,1.29754,3.1418,71.27,-0.2273,0.0005,0.2279,996.7163,0.149941,-439.081756,-439.074568,-439.073624,-439.113421,28.611,-1748.019190832,-1759.506370586,-1769.582282599,-1624.7557154351
gdb_119758,C[NH2+]CC1=CC(=O)[CH-]N1,3.18608,0.54475,0.4677,6.0816,95.49,-0.1701,-0.0892,0.081,2314.0469,0.155239,-419.175999,-419.164699,-419.163755,-419.217793,37.618,-1794.886583024,-1804.6819985141,-1815.350906532,-1671.241582155
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_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_70619,CC12NC1CCC21CO1,2.37135,1.86746,1.30057,1.2732,78.21,-0.2323,0.0756,0.3079,1039.9068,0.171824,-403.123555,-403.115454,-403.11451,-403.155771,32.286,-1910.581672372,-1923.2736694061,-1934.535573429,-1774.5490163341
gdb_71426,OC12CN3C1C2C3C#C,4.80486,1.16576,1.0642,2.2951,74.94,-0.2272,0.0322,0.2594,1114.6084,0.123246,-400.620471,-400.612861,-400.611917,-400.652232,30.306,-1595.577174444,-1605.0230674211,-1613.912987424,-1486.0009253551
gdb_94525,OC1COC1C(=O)C#C,3.18722,1.21314,1.0061,2.3583,69.38,-0.2548,-0.0835,0.1713,1160.6908,0.110493,-457.705479,-457.696884,-457.69594,-457.73994,30.841,-1524.5155452481,-1532.4541616071,-1540.751085605,-1423.11511092
gdb_53384,CC#CC1CCC1(C)O,2.83878,0.93935,0.84214,1.4523,88.46,-0.2358,0.0555,0.2913,1501.5482,0.179745,-387.065446,-387.054881,-387.053937,-387.103687,38.085,-2022.7219232351,-2034.7569183461,-2046.611818374,-1884.0926349551
gdb_26083,CC(C#C)N1C=CN=C1,3.32697,1.2038,0.99737,3.9242,79.18,-0.2226,0.0253,0.2479,1199.0906,0.136224,-380.868082,-380.859575,-380.858631,-380.901938,31.46,-1738.684366948,-1748.4559370961,-1757.938853104,-1623.685185081
gdb_6153,CC1(CC(C1)CO)C,4.22967,1.08883,1.06604,1.2613,78.67,-0.2608,0.078,0.3387,1241.5266,0.198934,-350.199808,-350.190434,-350.18949,-350.233505,35.365,-2010.5407185271,-2024.2110020921,-2036.659525634,-1864.816185984
gdb_94380,OC1CCC11CC2NC12,2.81743,1.5461,1.26858,3.0183,78.46,-0.2282,0.0766,0.3047,1060.7419,0.172299,-403.087199,-403.079363,-403.078419,-403.119325,31.721,-1887.7679551681,-1900.6262420871,-1911.88814611,-1751.6788233201
gdb_56421,OC(C#N)C#CCC#N,4.15143,0.63028,0.57613,2.3695,71.46,-0.3051,-0.0289,0.2762,1790.3739,0.087369,-415.582069,-415.572629,-415.571685,-415.619093,31.449,-1423.218022396,-1428.849288162,-1435.96022015,-1336.6926889131
gdb_130305,c12c(noc1nno2)N,3.6373,1.6839,1.15233,3.8706,59.97,-0.2615,-0.0802,0.1813,929.7148,0.066765,-484.785633,-484.779147,-484.778203,-484.816386,24.738,-1117.072069021,-1122.778008358,-1128.702948336,-1039.110350861
gdb_42222,O=C(C#N)N1C2CC1C2,3.3355,1.30463,1.09897,5.4999,72.68,-0.2666,-0.0559,0.2107,1089.5919,0.113109,-416.76349,-416.755973,-416.755029,-416.796095,27.709,-1536.718712771,-1545.333783832,-1553.63070783,-1434.049455245
gdb_96556,CC1OCCCCC1O,2.16442,1.52696,1.16861,2.2062,81.28,-0.2509,0.075,0.3259,1193.7792,0.207451,-425.437149,-425.428113,-425.427169,-425.470476,35.667,-2118.950428385,-2133.7213627361,-2146.762254774,-1963.610575435
gdb_83928,CN1C2CCCC12C=O,2.45197,1.44099,1.1974,3.2882,80.13,-0.2315,-0.0201,0.2114,1134.1062,0.171035,-403.145422,-403.136613,-403.135669,-403.17897,32.779,-1924.303411675,-1936.5511323371,-1947.81303636,-1789.106597625
gdb_121616,CC(C)C(=O)OCCO,3.10796,0.8069,0.78203,1.7073,75.9,-0.2657,0.0087,0.2745,1608.2936,0.179898,-461.401955,-461.391057,-461.390113,-461.439968,37.93,-1960.5326437901,-1972.357423386,-1984.212323414,-1821.2482361141
gdb_120386,OCCC1C=CCC1O,3.3081,0.90032,0.77217,2.6207,80.4,-0.2466,0.0167,0.2633,1508.6066,0.182298,-424.226859,-424.217363,-424.216418,-424.261629,35.382,-1987.3341806891,-2000.039355412,-2011.893627931,-1846.2707849981
gdb_66893,OC12C3N=CN(C13)C2=N,2.71482,2.13048,1.48443,1.9711,66.41,-0.2454,-0.0337,0.2116,857.09,0.101908,-432.808409,-432.8017,-432.800756,-432.839268,26.681,-1416.301618198,-1424.534536278,-1432.238464271,-1318.914103925
gdb_105672,CCC1(NCC1O)C=O,1.84756,1.4618,1.20858,0.5363,75.63,-0.2275,-0.0325,0.195,1187.4873,0.168649,-440.265689,-440.255659,-440.254714,-440.301647,35.946,-1863.0961838151,-1874.577088479,-1885.838364993,-1729.155642783
gdb_63107,CC1(C)C2COC12C#N,2.20852,1.7054,1.21136,4.6956,77.9,-0.2553,-0.0056,0.2497,1081.87,0.14634,-401.923848,-401.915079,-401.914135,-401.956834,33.03,-1785.6063524231,-1796.1020679571,-1806.17797997,-1663.4278400871
gdb_90277,OC1CC2=C(CCC2)C1,3.4678,1.19097,0.99503,1.2886,84.96,-0.215,0.041,0.256,1256.234,0.184794,-387.119699,-387.111379,-387.110435,-387.152959,32.237,-2056.7661690121,-2070.2099218281,-2082.064821856,-1915.0112584031
gdb_51503,O=CCC1N=CNC1=O,3.37417,1.06013,0.83715,5.0751,67.36,-0.2464,-0.0322,0.2142,1283.6448,0.112433,-453.997939,-453.989667,-453.988723,-454.032307,28.879,-1547.161717549,-1555.3023918061,-1563.599315804,-1445.342734718
gdb_61604,CC(CC1NC1C)C#N,3.38311,0.80213,0.71546,4.827,83.95,-0.2579,0.0406,0.2985,1624.0099,0.181866,-383.269841,-383.259648,-383.258704,-383.306067,36.591,-1990.106515451,-2002.3743164011,-2014.229216429,-1849.85260637
gdb_101157,CC(CO)C1C(C)N1C,2.40378,1.06249,0.87409,0.6203,85.92,-0.2122,0.073,0.2852,1458.4924,0.214947,-405.513354,-405.502139,-405.501195,-405.549519,40.73,-2154.4988132351,-2168.790958219,-2182.424846262,-1994.202266694
gdb_120420,NC1C(CCO)OC1=O,3.04948,0.89069,0.76821,2.1879,68.42,-0.2494,0.0001,0.2495,1477.847,0.14709,-476.232767,-476.223161,-476.222216,-476.268102,33.891,-1706.1040996681,-1716.073335151,-1726.1486196551,-1584.887558629
gdb_70569,CC12CC1OCC1CC21,2.49496,1.72643,1.40799,1.424,81.38,-0.2338,0.0883,0.3221,1037.1913,0.184225,-387.06901,-387.061242,-387.060297,-387.100592,32.231,-2024.958365311,-2038.748503095,-2050.602775614,-1882.1504946001
gdb_26904,NC1=C(O)N=CC(=N)N1,3.11751,1.44972,0.9908,2.9877,79.47,-0.1716,-0.0418,0.1297,1115.7824,0.114435,-450.15982,-450.151756,-450.150812,-450.19203,31.229,-1487.868392139,-1496.138960759,-1504.435884757,-1384.33505472
gdb_74193,CC1=CC(=O)NC=CC1,2.34018,1.58167,0.99924,3.6435,82.36,-0.2186,-0.0269,0.1918,1183.4038,0.149115,-402.000428,-401.992118,-401.991174,-402.033429,31.608,-1833.6609916431,-1844.4447338081,-1854.520645821,-1711.4918919421
gdb_127778,CN1N=NC2=C1ON=N2,3.69746,1.3492,0.99474,0.8331,72.87,-0.2456,-0.0988,0.1467,1079.1853,0.077127,-464.959541,-464.951718,-464.950774,-464.992603,26.752,-1213.929965698,-1219.685478246,-1226.203414229,-1130.679601686
gdb_30890,COc1c(nc(o1)N)O,2.54346,1.40835,0.95168,2.1309,65.88,-0.1835,0.0362,0.2197,1191.2674,0.112105,-491.098825,-491.089922,-491.088978,-491.132755,31.873,-1473.79273776,-1481.536826329,-1489.8337503271,-1371.4428823151
gdb_95781,CC1CCNC(C)C1=O,2.18713,1.60495,0.9914,3.0488,82.65,-0.2209,-0.0109,0.2101,1253.5267,0.194884,-404.383099,-404.373771,-404.372827,-404.416942,35.571,-2073.1052483541,-2086.804397333,-2099.252293366,-1924.722587687
gdb_10281,CCC(C#N)C(C)=O,2.56717,1.68468,1.08171,2.101,69.08,-0.2674,-0.0355,0.232,1096.7754,0.139431,-363.90541,-363.896018,-363.895074,-363.940455,32.239,-1677.884392429,-1687.0999896031,-1696.58353312,-1566.125039529
gdb_84628,OC1C=CC2CC1C2=O,2.32064,1.83408,1.49239,2.7795,72.8,-0.2338,-0.0176,0.2162,951.4286,0.13733,-421.832388,-421.82503,-421.824086,-421.86402,29.327,-1740.4853177781,-1750.9778957671,-1760.460811775,-1624.1947223891
gdb_13238,C1C(CO1)CCC#N,7.13533,0.83705,0.80391,3.1554,68.67,-0.2575,0.0302,0.2878,1370.1827,0.142363,-363.855538,-363.847265,-363.846321,-363.88984,28.386,-1646.589263581,-1656.507043326,-1665.990586843,-1534.363671494
gdb_63777,CC1(O)CN2C(C=O)C12,2.82292,1.45976,1.21368,1.4783,73.11,-0.2399,-0.0425,0.1975,1064.0088,0.145373,-439.035998,-439.027132,-439.026188,-439.069389,33.199,-1719.3056340101,-1729.7398536621,-1739.815765675,-1597.1252391471
gdb_40217,C1CC2(CC2)C3(C1)CC3,2.02717,1.93666,1.25489,0.2428,88.56,-0.2448,0.0895,0.3343,1120.3412,0.207464,-351.145929,-351.137487,-351.136543,-351.179245,34.088,-2209.5589629311,-2224.7038926461,-2237.744784684,-2054.724254726
gdb_103094,CCC1(C)C(C#N)N1C,2.1477,1.22955,1.18387,3.3624,84.15,-0.243,0.0164,0.2594,1243.7288,0.180465,-383.264309,-383.253967,-383.253022,-383.299216,37.731,-1986.6351356631,-1998.8094377721,-2010.663710291,-1845.5535422111
gdb_33981,N#CC12CC1NC21CC1,2.36774,1.71638,1.21002,3.2795,78.24,-0.2364,0.0128,0.2492,1048.0015,0.136664,-380.820794,-380.813028,-380.812084,-380.852998,30.32,-1709.010721356,-1719.247275673,-1728.730191681,-1592.974894621
gdb_42118,C1C=CCOCOC=N1,2.18033,1.97528,1.16951,1.772,74.22,-0.2504,-0.0114,0.2389,1050.0583,0.149546,-439.06502,-439.057296,-439.056352,-439.097093,29.891,-1737.5172002081,-1748.668035138,-1758.743947151,-1614.5097484831
gdb_80019,CC1C2C=CC1C2(C)C,2.69037,1.58418,1.26012,0.2109,90.19,-0.2206,0.014,0.2345,1129.4381,0.205403,-351.126184,-351.117237,-351.116293,-351.158816,36.341,-2197.1687977261,-2211.9968353961,-2225.037727434,-2041.9048733651
gdb_37292,C1C2C3C(C4CCN34)N12,4.30693,1.46066,1.34909,1.644,77.58,-0.2125,0.061,0.2735,995.6416,0.161821,-381.957913,-381.95123,-381.950286,-381.988791,27.829,-1794.7115080131,-1807.4047600651,-1818.073668083,-1664.4726425721
gdb_65581,CC1(CC2OC2C1)C#C,3.37862,1.23692,1.20183,1.3697,80.05,-0.2577,0.0548,0.3125,1115.9064,0.158549,-385.854803,-385.84643,-385.845486,-385.887221,33.234,-1890.8841648621,-1902.5175542131,-1913.186462231,-1761.9718534471
gdb_39790,C1CC11C2OC1C21CC1,3.36731,1.43669,1.1658,1.8884,81.01,-0.2292,0.081,0.3102,1099.2201,0.158397,-385.769399,-385.761755,-385.760811,-385.801174,31.082,-1837.2923862261,-1849.383229638,-1860.052137656,-1707.976586524
gdb_43232,O=C1C=C(C#C)C2NC12,3.62588,1.25487,0.98515,3.97,80.61,-0.241,-0.0803,0.1607,1131.2714,0.100994,-399.513084,-399.505697,-399.504753,-399.545016,28.332,-1528.5334853751,-1536.3422073711,-1544.046135364,-1432.435502097
gdb_14642,CC#CCCCC#N,7.87342,0.61002,0.57418,4.1274,78.51,-0.2543,0.0263,0.2806,1861.9672,0.14043,-326.727184,-326.717487,-326.716543,-326.763714,32.056,-1702.7218261581,-1711.7466605961,-1721.230204113,-1592.1503477951
gdb_57851,CC(C)C(=O)C(C)C#N,2.32186,1.1914,0.93064,4.2304,79.79,-0.263,-0.0399,0.2232,1348.8127,0.167976,-403.191459,-403.180751,-403.179807,-403.227912,37.573,-1953.1920435081,-1964.248124579,-1975.510028602,-1819.818143103
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_106585,OCC12CC(C=C1)C2O,2.67821,1.42247,1.26081,0.9295,75.68,-0.2338,0.0056,0.2395,1079.8656,0.159661,-422.985142,-422.976985,-422.976041,-423.01776,32.385,-1835.9972076501,-1847.765511436,-1858.434419454,-1706.954374363
gdb_128207,CNc1cc(on1)NC,5.30031,0.88705,0.77297,3.3879,78.47,-0.1945,0.0349,0.2294,1483.2813,0.147925,-435.253942,-435.244492,-435.243548,-435.288693,33.54,-1695.192345667,-1705.259472554,-1715.335384567,-1573.505172878
gdb_85762,OC1CC(C#N)N2CC12,3.35063,1.23007,1.05541,4.6903,71.9,-0.2555,0.0192,0.2747,1134.426,0.137369,-417.992295,-417.98434,-417.983396,-418.024919,30.274,-1679.9532896021,-1690.070617209,-1699.5535332171,-1563.924992975
gdb_94324,CC1OCC11OC1(C)C,2.67815,1.32523,1.07399,2.0388,78.85,-0.2485,0.072,0.3205,1226.1753,0.179112,-424.204607,-424.194686,-424.193742,-424.239105,36.596,-1973.3708504211,-1985.8093338191,-1997.664233847,-1832.1367722821
gdb_15866,CC1CN(C)C1C#N,2.51669,2.04563,1.2579,4.2706,73.13,-0.2368,0.0153,0.2521,996.7713,0.153448,-343.977958,-343.969496,-343.968552,-344.010756,30.68,-1711.137976866,-1721.825710154,-1731.902249676,-1591.23104711
gdb_130887,C(=O)c1nc(=O)onn1,3.3224,1.36609,0.9686,3.0962,57.11,-0.2947,-0.1657,0.129,1064.3018,0.051273,-504.699518,-504.692049,-504.691104,-504.733668,24.98,-1075.3050699811,-1079.505615227,-1084.836931691,-1006.212564027
gdb_87534,CC1CC11C2OC2C1=O,2.57386,1.55901,1.16397,2.989,73.83,-0.2405,-0.0273,0.2132,1082.5717,0.134276,-421.784522,-421.776335,-421.775391,-421.817385,30.702,-1710.4489719841,-1720.4213450121,-1729.9042610201,-1594.9308401741
gdb_19508,O=CC1C2CCCC12,3.61482,1.50955,1.49104,3.5826,72.35,-0.2397,-0.0168,0.2229,944.4666,0.155533,-347.816149,-347.80887,-347.807926,-347.84792,27.523,-1770.476482924,-1781.9071868681,-1791.98372639,-1650.285291591
gdb_107027,COC12CC1N(C)C2C,2.94534,1.27449,1.06477,1.7561,82.71,-0.1986,0.0772,0.2759,1242.0553,0.1921,-404.287389,-404.27756,-404.276616,-404.321648,36.795,-2013.0463619641,-2026.4311289341,-2038.879024967,-1864.9247450411
gdb_88258,CC1CC1C(=O)C(N)=N,3.07379,1.05988,0.93974,1.2517,80.22,-0.2444,-0.0496,0.1949,1329.0013,0.15892,-419.229927,-419.220463,-419.219519,-419.264459,35.325,-1828.726888376,-1839.6744103901,-1850.343318408,-1700.524917149
gdb_109738,CCC1C([NH3+])C1C([O-])=O,1.77186,1.5687,1.10513,6.3124,75.49,-0.2459,0.0262,0.2721,1212.5836,0.171712,-440.312396,-440.303105,-440.302161,-440.346715,34.686,-1892.4052466781,-1904.3498804931,-1915.611784516,-1757.4362183951
gdb_124240,Cc1c(cn[nH]1)C(=O)C,2.6373,1.49957,0.96737,1.681,76.85,-0.2399,-0.0284,0.2115,1181.8007,0.136197,-418.066333,-418.057404,-418.05646,-418.100699,31.638,-1726.4128009441,-1735.918934785,-1745.401850793,-1611.4776249951
gdb_74893,NC1=NC2CC2CC1=O,2.78256,1.65474,1.16691,0.994,75.95,-0.2186,-0.0594,0.1592,1045.122,0.137861,-418.033112,-418.02547,-418.024526,-418.06508,30.387,-1705.566324455,-1715.880062379,-1725.362978387,-1589.126381924
gdb_115981,CCC1OCC=C1C#N,2.12564,1.4401,0.9029,3.1961,81.19,-0.2549,-0.0505,0.2044,1280.8123,0.147496,-401.976086,-401.967183,-401.966239,-402.01039,31.962,-1818.3861675651,-1828.797796893,-1838.873708906,-1697.034712091
gdb_28230,c1c2c(oc1N)CCO2,4.73595,1.23749,0.99696,1.617,73.44,-0.1682,0.0384,0.2065,1142.853,0.12642,-437.894214,-437.886607,-437.885663,-437.926307,28.883,-1630.677517868,-1640.1246658631,-1649.014585866,-1521.0535780951
gdb_112812,CCC1CC(O)C1CC,2.44168,1.04457,0.80872,1.4114,89.4,-0.2521,0.0722,0.3242,1547.9488,0.227893,-389.4888,-389.478078,-389.477134,-389.524432,39.997,-2287.6951285931,-2303.1858157671,-2317.412699815,-2120.686745788
gdb_45661,O=C1CC=C2CC3C2N13,2.98836,1.93085,1.56387,3.2101,74.61,-0.2356,-0.042,0.1936,873.361,0.125813,-400.688091,-400.681625,-400.68068,-400.7187,26.637,-1638.0093330241,-1648.1730962971,-1657.062388791,-1527.7101935671
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_119631,OCCC12CCCC1O2,4.18854,0.8946,0.82513,1.3273,78.17,-0.2539,0.0791,0.333,1453.16,0.18288,-424.224564,-424.215524,-424.21458,-424.258772,33.934,-1985.8940475341,-1998.8853663611,-2010.740266389,-1844.4779917851
gdb_54805,NC(=O)C1C2CN2C1=O,2.63806,1.63054,1.14444,0.6288,65.16,-0.2502,-0.0276,0.2226,1027.6458,0.112746,-453.955607,-453.947638,-453.946694,-453.988703,29.495,-1520.598006561,-1528.928816045,-1537.225740043,-1417.980832282
gdb_124649,CC(C)Oc1conn1,4.3545,0.9684,0.87705,3.051,71.52,-0.2384,-0.0386,0.1999,1337.7924,0.134164,-455.119431,-455.110733,-455.109789,-455.153759,31.452,-1623.0564210631,-1632.7068819741,-1642.189797982,-1507.8413761
gdb_45655,N=C1CN=C2C=CCN12,3.17058,1.7578,1.14695,2.0345,79.36,-0.2172,-0.0407,0.1765,1012.4546,0.127879,-396.969184,-396.962298,-396.961354,-397.000619,26.77,-1653.522610522,-1663.422192506,-1672.312112509,-1543.381603333
gdb_77809,CC12CNC(=O)C1C2O,2.43852,1.49977,1.33512,3.8119,72.03,-0.2404,0.0156,0.256,1053.4985,0.148636,-439.116243,-439.108005,-439.107061,-439.148657,32.013,-1769.660093715,-1780.488389019,-1790.564301032,-1646.866622559
gdb_118492,CCCC(CO)N1CC1,1.95439,1.12309,0.78981,2.4822,86.34,-0.2439,0.0825,0.3264,1556.3749,0.216456,-405.517811,-405.507293,-405.506348,-405.553786,38.651,-2157.2956208481,-2172.0251396051,-2185.658400139,-1996.8798475971
gdb_57296,CC(C)(C#CCC#N)O,3.49922,0.67677,0.64245,2.7041,81.16,-0.2721,0.0146,0.2867,1775.9085,0.144117,-401.936383,-401.925785,-401.92484,-401.973592,37.309,-1793.472177738,-1802.8201793111,-1812.895463815,-1673.943635909
gdb_116890,CCC(O)C#CCCO,5.53513,0.47398,0.45211,0.9244,85.61,-0.2508,0.04,0.2909,2434.2433,0.179365,-424.195005,-424.183447,-424.182503,-424.234189,39.614,-1967.3455090031,-1978.756760168,-1990.611660196,-1829.051938038
gdb_38781,C1C2CC3OC3C3C2N13,2.88141,2.0051,1.65717,2.7446,72.91,-0.2292,0.067,0.2962,873.7888,0.151242,-401.887846,-401.881604,-401.88066,-401.91806,26.614,-1763.0147734051,-1775.096204182,-1785.172116195,-1639.0968061211
gdb_44409,O=C1OC2C3CC12C=C3,3.73213,1.54051,1.4999,4.2623,70.04,-0.2499,-0.0283,0.2216,902.9311,0.11324,-420.528234,-420.521881,-420.520937,-420.558763,26.155,-1549.9685653061,-1559.314684352,-1567.61160835,-1446.356789262
gdb_85868,CC1CC(C)(O)C11CN1,2.13415,1.5453,1.22693,1.7635,82.3,-0.2354,0.0712,0.3066,1166.9507,0.192555,-404.319173,-404.309414,-404.30847,-404.353045,37.671,-2032.99110802,-2046.4198006201,-2058.867696653,-1884.6266451141
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_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_124989,Cc1c(nno1)CCO,3.10615,0.98138,0.7907,2.9362,71.51,-0.2553,-0.0343,0.221,1411.0316,0.134404,-455.129814,-455.120585,-455.11964,-455.165132,32.168,-1629.5718470101,-1638.8891006421,-1648.3713891411,-1514.9780359571
gdb_9647,CCN1CC1(C)C#C,3.8941,1.2439,1.12408,1.4916,79.73,-0.2293,0.0461,0.2754,1153.0328,0.162462,-327.866157,-327.856879,-327.855935,-327.899748,34.272,-1789.586014501,-1800.650880698,-1811.320416225,-1663.799325415
gdb_115854,COC1CCC2C1N2C,3.08211,1.14424,1.06905,1.9099,82.58,-0.2188,0.0793,0.298,1271.2032,0.194445,-404.315211,-404.305972,-404.305028,-404.349399,34.44,-2030.504917362,-2044.2599146421,-2056.707810675,-1882.3387473
gdb_51609,O=CNC1CC1OC=O,4.3747,0.77245,0.69444,2.3027,68.94,-0.2546,-0.0146,0.24,1542.0142,0.122463,-475.043206,-475.034062,-475.033117,-475.079104,31.275,-1587.495486033,-1595.9775251861,-1604.86681768,-1480.003194333
gdb_124428,CC(C#N)C1=NON=N1,3.28372,1.22222,0.99092,3.7277,63.22,-0.3381,-0.0891,0.249,1135.0673,0.088395,-448.881387,-448.873489,-448.872544,-448.91514,27.365,-1313.491798656,-1320.089428282,-1327.199732761,-1224.297669396
gdb_116802,CCN=COCC(C)C,4.60072,0.55495,0.51952,2.6232,91.6,-0.2426,0.0301,0.2726,2250.8991,0.21437,-405.555722,-405.544177,-405.543233,-405.594258,40.542,-2181.085114547,-2195.170181561,-2208.804069604,-2022.276391845
gdb_52126,N=COCC1=CCOC1,5.81476,0.71214,0.64208,2.7429,77.84,-0.2349,0.0072,0.2421,1683.9815,0.146857,-439.075655,-439.06643,-439.065486,-439.112162,31.246,-1744.190758423,-1754.399702344,-1764.475614357,-1623.965681604
gdb_132000,c1([nH]nc(n1)N(=O)=O)O,4.70249,1.15156,0.92503,6.167,56.4,-0.2806,-0.0843,0.1963,1116.1343,0.06692,-521.935832,-521.928825,-521.927881,-521.968189,24.97,-1074.647440549,-1080.025820188,-1085.950760166,-997.436223153
gdb_33612,N#CC12C3C4CC(C14)N23,5.19934,1.31158,1.299,5.1013,74.24,-0.2549,-0.0007,0.2542,973.1731,0.114891,-379.595132,-379.588917,-379.587972,-379.625702,25.119,-1567.748405312,-1577.1811206,-1585.477417089,-1464.058190643
gdb_79024,CC1C2C3C4CC4N2C13,4.66011,1.34221,1.28146,1.4246,82.14,-0.2233,0.0953,0.3185,1062.2024,0.173127,-365.926303,-365.919384,-365.918439,-365.957148,29.377,-1923.4801198671,-1936.9144600481,-1948.175736562,-1786.8431726621
gdb_132519,Cc1ccc(cc1N)F,3.07582,1.28342,0.91145,2.6344,80.21,-0.2031,0.0084,0.2115,1217.6494,0.136553,-426.049942,-426.041841,-426.040896,-426.082163,31.9,-1768.171642367,-1778.1979811691,-1787.680269668,-1652.285790283
gdb_22973,[O-]N=C(C=O)C1CC[NH2+]1,2.86425,0.99008,0.84265,4.8557,81.08,-0.2146,-0.104,0.1105,1385.1993,0.132555,-455.072,-455.062008,-455.061064,-455.107983,34.34,-1593.2930416841,-1602.131505949,-1611.614421957,-1479.116524116
gdb_1471,CCC(C)CC#N,6.47102,1.26155,1.14167,4.0941,68.29,-0.3142,0.0351,0.3493,1053.8927,0.159135,-289.872246,-289.863729,-289.862785,-289.905125,30.173,-1697.2549677501,-1707.908188043,-1717.985355074,-1580.148610661
gdb_40461,C1OC1C12CC3C(C1)C23,3.94767,1.29532,1.21319,1.5195,78.44,-0.2499,0.0809,0.3308,1079.8649,0.160324,-385.813241,-385.806005,-385.805061,-385.845073,29.167,-1864.8036358041,-1877.1505028881,-1887.819410906,-1735.523604115
gdb_119479,OCCC12CC(O)C1O2,4.99574,0.78177,0.75529,1.6513,71.52,-0.2505,0.0711,0.3216,1519.8656,0.157801,-460.116549,-460.10739,-460.106446,-460.151052,33.928,-1781.7804300501,-1792.919342309,-1803.588250327,-1653.664427556
gdb_123479,c1cnoc1CN2CC2,4.95865,0.98495,0.88617,2.5447,75.47,-0.2441,-0.013,0.2311,1303.0845,0.136947,-417.965267,-417.957478,-417.956534,-417.999063,28.505,-1662.99297635,-1673.214470451,-1682.697386459,-1547.700120271
gdb_127009,CCOc1cnnn1C,3.01216,1.22652,0.94511,5.0183,74.88,-0.2261,0.0175,0.2437,1264.6202,0.147583,-435.259932,-435.250796,-435.249852,-435.29487,31.985,-1698.951124577,-1709.21528929,-1719.291201303,-1577.381295971
gdb_48531,O=CC12C3N1CC2C3=O,2.90125,1.47628,1.25802,2.3611,68.08,-0.2532,-0.0567,0.1965,994.1921,0.100487,-436.636563,-436.629471,-436.628527,-436.668553,26.442,-1469.3418164231,-1477.3350260651,-1485.038954058,-1373.024204995
gdb_108771,CCC1=CC(=O)NCC1,3.01245,1.09758,0.87196,4.4812,83.72,-0.2344,-0.0259,0.2085,1369.655,0.172717,-403.209298,-403.200448,-403.199504,-403.243122,33.245,-1964.3861765591,-1976.6081693521,-1987.870073375,-1829.3625549931
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_66924,CC1(C)N2CC3C2C13O,2.18006,1.97294,1.51958,2.1133,77.9,-0.216,0.0683,0.2843,990.4723,0.169892,-403.07106,-403.062591,-403.061647,-403.103185,34.085,-1877.640587417,-1890.1016611391,-1901.363565162,-1741.55082806
gdb_58124,CC(C)C(C)(C)NC=O,2.72062,1.06987,0.9562,3.7031,86.09,-0.2449,0.0319,0.2767,1383.7104,0.215082,-405.588312,-405.577249,-405.576304,-405.623552,41.656,-2201.535632857,-2215.9231592091,-2229.556419743,-2040.6586404911
gdb_56876,OC(C#C)C1CC(=O)O1,3.42057,1.03572,0.84009,3.9961,67.71,-0.2784,0.0045,0.283,1297.72,0.110101,-457.744082,-457.735258,-457.734314,-457.778228,31.725,-1548.7392751751,-1556.5341919731,-1564.831115971,-1447.1411755121
gdb_43689,N=C1CC(CCC#C)O1,5.34048,0.68422,0.65738,2.3224,80.34,-0.263,0.0255,0.2885,1689.8937,0.146279,-401.919968,-401.910891,-401.909946,-401.95471,33.227,-1783.171617503,-1793.4740602651,-1803.549344769,-1662.095010971
gdb_125423,CC1=NC(=NN1)C1CN1,5.60876,0.97107,0.88435,4.3631,75.79,-0.2276,0.0061,0.2337,1322.3565,0.138409,-414.198174,-414.189851,-414.188906,-414.232819,29.625,-1648.269105174,-1658.15488196,-1667.637170459,-1533.14881407
gdb_133498,C(C(F)(F)F)OC(=O)N,3.42053,0.96528,0.90707,2.7395,48.08,-0.2849,0.0435,0.3284,1231.2354,0.084923,-621.43402,-621.42522,-621.424276,-621.469157,30.452,-1269.7035931271,-1275.7345821259,-1282.845514114,-1181.5398336451
gdb_21849,C(=O)Oc1nnon1,8.61041,1.25526,1.1072,1.2836,47.1,-0.3255,-0.0959,0.2296,931.1983,0.047295,-466.602569,-466.596288,-466.595344,-466.633945,20.818,-918.316750888,-922.3735965731,-927.11317205,-856.610653373
gdb_35541,N#CC1NC2CCC2=C1,4.13668,1.10797,1.02432,4.8057,80.07,-0.2339,-0.0091,0.2248,1184.387,0.137943,-380.84998,-380.84245,-380.841506,-380.882239,29.157,-1727.32519903,-1737.709845471,-1747.192761479,-1611.32388529
gdb_70218,OC12CC1CC(=O)OC2,3.51505,1.32033,1.13146,3.8132,67.97,-0.2643,0.0112,0.2754,1074.7431,0.136379,-458.987253,-458.979429,-458.978485,-459.019459,30.447,-1700.9886463001,-1711.188177586,-1720.671093594,-1584.8022174051
gdb_73696,CC12CCCC3C1OC23,2.64112,1.8757,1.29877,2.0853,81.4,-0.2299,0.0739,0.3039,1033.9225,0.184368,-387.044756,-387.037278,-387.036334,-387.076097,31.242,-2009.7387620251,-2023.7108774191,-2035.565777447,-1866.7796616451
gdb_11676,COC12CC(C1)C2O,3.36349,1.8112,1.49015,1.6772,68.4,-0.2475,0.0812,0.3287,914.0991,0.153391,-384.877068,-384.869255,-384.868311,-384.909123,29.713,-1672.0278509321,-1683.122837561,-1693.199377083,-1551.7588484831
gdb_32048,COc1nccc(=O)o1,3.84173,1.2564,0.95247,4.127,68.65,-0.2499,-0.0542,0.1957,1158.3878,0.101458,-473.888318,-473.880645,-473.879701,-473.920868,27.595,-1490.6444919551,-1498.272491359,-1505.976419352,-1394.422261895
gdb_40251,C1C2CCCC3(CO3)C12,2.67306,1.56902,1.1848,2.0699,81.47,-0.252,0.0757,0.3277,1109.3422,0.184953,-387.075915,-387.068219,-387.067275,-387.107883,31.464,-2029.2913149561,-2043.1266333881,-2054.981533416,-1886.7256627191
gdb_31949,CCc1ccc(o1)CC,3.01147,1.01652,0.83692,0.0933,87.8,-0.2018,0.0258,0.2276,1483.4878,0.182276,-387.142168,-387.132583,-387.131639,-387.177592,34.931,-2070.8656687331,-2083.5156226641,-2095.370522692,-1930.4686876001
gdb_73740,NC1=C(C#C)C(=N)OC1,2.16048,1.79592,0.98728,5.5349,81.41,-0.2081,-0.0199,0.1882,1128.5165,0.112634,-416.807934,-416.799536,-416.798592,-416.840697,31.788,-1564.607722767,-1572.669958399,-1580.966882397,-1462.037611663
gdb_7457,CC(C)C(C(C)C)O,2.81139,1.34244,1.13986,1.477,81.16,-0.2591,0.067,0.3261,1222.0303,0.220836,-351.419634,-351.408941,-351.407996,-351.454454,39.778,-2148.140892047,-2162.7605967291,-2176.394484772,-1989.750090339
gdb_42166,C#CC(C#C)C(=O)C#C,2.34691,1.35837,0.93628,2.7096,77.06,-0.2637,-0.0705,0.1933,1197.0574,0.08363,-382.181644,-382.172104,-382.17116,-382.21675,33.686,-1469.4986936731,-1475.068463557,-1482.179395545,-1382.386011766
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_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_62119,CC(OCC=O)C1CO1,3.11499,0.82806,0.70326,2.9025,72.95,-0.2597,-0.0309,0.2288,1587.1992,0.155036,-460.131576,-460.12142,-460.120476,-460.168692,34.546,-1791.2100077931,-1801.7232935791,-1812.392201597,-1664.733686316
gdb_42012,C1CC2OCOCC2=C1,3.19419,1.52434,1.13319,2.1169,77.0,-0.2372,0.0072,0.2444,1085.2776,0.162078,-423.034769,-423.027315,-423.026371,-423.067088,28.962,-1867.138596793,-1879.348039406,-1890.016947424,-1737.908138315
gdb_64507,CC1(C2CO2)C2CCN12,3.48071,1.24828,1.12461,2.6797,78.73,-0.23,0.0801,0.3101,1160.2453,0.170815,-403.07547,-403.067098,-403.066154,-403.10838,32.326,-1880.4079021071,-1892.929844202,-1904.191748225,-1744.810737315
gdb_2503,CCC(C#C)C#C,3.26113,2.14596,1.36611,0.6598,68.25,-0.2608,0.0347,0.2955,881.065,0.121954,-271.315027,-271.30679,-271.305846,-271.347185,29.77,-1496.884441451,-1505.048333541,-1513.346512557,-1399.6901999501
gdb_54796,[O-]C(=O)C1C2C[NH+]1CC2,3.58475,1.3235,1.17907,10.0611,71.56,-0.1965,0.0344,0.2309,1073.5987,0.150774,-439.058326,-439.051078,-439.050134,-439.090433,28.305,-1733.3166549621,-1744.7661841761,-1754.842096189,-1610.330538543
gdb_116863,CCCC#CC(C)(C)O,3.84783,0.56325,0.55056,1.8746,92.5,-0.2462,0.0476,0.2938,2184.9129,0.201849,-388.278892,-388.267115,-388.266171,-388.316982,42.025,-2156.318589335,-2169.3701490261,-2182.411041064,-2004.2235854241
gdb_49015,O=CC12CCC1C1CN21,2.94127,1.57868,1.30064,3.1682,75.46,-0.2344,-0.0318,0.2025,1011.7113,0.147869,-401.884522,-401.87703,-401.876086,-401.916407,29.549,-1760.9289334891,-1772.225978016,-1782.301890029,-1638.059533744
gdb_97989,C(C#CCO)NCC#N,2.94945,0.61194,0.53283,4.7327,78.34,-0.2574,0.0106,0.2679,1988.4491,0.134844,-417.963959,-417.953692,-417.952747,-418.001709,34.478,-1662.172194578,-1670.8387213771,-1680.321009876,-1549.3605090851
gdb_13816,CCC1CC1C(C)O,3.96756,1.13627,1.02683,1.4136,78.86,-0.2574,0.0764,0.3338,1268.5457,0.198991,-350.197849,-350.1882,-350.187255,-350.232347,35.803,-2009.3114283961,-2022.8091469861,-2035.257043019,-1864.0895305621
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_124093,c1c2c([nH]n1)OCOC2,3.72378,1.59049,1.14934,1.924,66.16,-0.2173,0.0311,0.2484,989.4501,0.116924,-453.955252,-453.948679,-453.947735,-453.986252,25.62,-1520.375240866,-1529.582052914,-1537.878976912,-1416.442807723
gdb_22492,OCC(CNC=[NH2+])=N[O-],4.05115,0.97507,0.86241,0.6302,71.25,-0.2271,-0.0036,0.2235,1343.0004,0.14841,-472.347666,-472.338674,-472.337729,-472.381801,33.338,-1617.3291464201,-1627.6830449201,-1637.7583294241,-1494.999404415
gdb_25488,N=COC1=CN=CN=C1,5.34396,0.99884,0.85619,2.1518,73.79,-0.2581,-0.0549,0.2032,1261.4673,0.10293,-432.905191,-432.897923,-432.896979,-432.937721,26.239,-1477.033194236,-1484.915334785,-1492.619262778,-1380.694247502
gdb_15611,CN=C1C(=O)CCN1,3.31922,1.83785,1.21442,5.291,69.6,-0.2311,-0.0498,0.1813,977.0137,0.130833,-379.94805,-379.94008,-379.939136,-379.98072,28.367,-1556.037204845,-1565.255939564,-1574.146487076,-1449.164892037
gdb_112199,CCC1OC(=O)C11CN1,2.48764,1.33047,0.97148,5.2435,73.04,-0.2597,-0.0011,0.2586,1243.0393,0.147206,-439.085004,-439.076307,-439.075363,-439.118691,31.867,-1750.0573400641,-1760.597608737,-1770.67352075,-1628.062687865
gdb_97046,CN=C1COC(=N)CO1,4.34584,1.07031,0.88611,0.7571,74.5,-0.2602,-0.0023,0.2579,1285.9775,0.136026,-455.149388,-455.140554,-455.139609,-455.184079,30.941,-1641.854708176,-1651.419827863,-1660.902116362,-1526.86744898
gdb_53917,CC(=O)C(C)(C#N)C#N,1.72409,1.54849,1.35181,1.936,70.58,-0.2922,-0.0664,0.2257,1084.4915,0.109186,-416.845663,-416.835798,-416.834854,-416.881017,33.787,-1588.2830098281,-1595.4246897571,-1603.721613755,-1487.338774543
gdb_97958,CCC#CCNC(=O)N,4.46044,0.54166,0.53046,3.4926,82.68,-0.2417,0.0398,0.2815,2147.8456,0.158509,-419.225067,-419.214405,-419.213461,-419.263258,37.012,-1825.6771946361,-1835.8729608681,-1846.541868886,-1699.7712788401
gdb_21773,C#Cc1[nH]c(=O)[nH]n1,7.069,1.38014,1.1547,2.6904,62.64,-0.2286,-0.0375,0.1911,929.2891,0.073192,-393.58885,-393.582149,-393.581204,-393.619682,24.74,-1182.717040529,-1188.28869294,-1194.213632918,-1107.8106636901
gdb_24168,c1cn(cn1)CC2CC2,4.9874,0.92307,0.83053,4.1526,80.98,-0.2188,0.0335,0.2523,1396.5038,0.161891,-382.091116,-382.083074,-382.082129,-382.125042,30.132,-1878.29758934,-1890.1380566611,-1900.80633717,-1749.971371331
gdb_71027,CC12CC34CCC(C13)N24,3.74329,1.65206,1.36881,1.5082,83.29,-0.2234,0.0996,0.323,999.287,0.172616,-365.929189,-365.922049,-365.921105,-365.960163,29.867,-1925.2911108411,-1938.5867715331,-1949.848675556,-1788.7351122971
gdb_62171,CN(CCC=O)CC=O,5.73204,0.54801,0.52134,0.6813,78.63,-0.2385,-0.0338,0.2047,2026.4661,0.166766,-440.279951,-440.269271,-440.268327,-440.31751,36.089,-1872.045717173,-1883.118740987,-1894.38064501,-1739.10981805
gdb_14314,N=C1OC2CNC2=C1,5.75157,1.73265,1.41847,4.1849,68.6,-0.2281,-0.0321,0.196,837.3234,0.108961,-378.685733,-378.67947,-378.678526,-378.716124,24.271,-1391.7735464061,-1400.2863335,-1407.990889002,-1296.842102359
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_9398,OCCCC(O)C#N,5.59981,0.77543,0.70614,3.6196,65.66,-0.2752,0.0113,0.2865,1517.4927,0.140351,-401.000553,-400.991022,-400.990078,-401.03565,32.619,-1600.9116284531,-1610.0393743671,-1619.522917884,-1488.928882349
gdb_66565,CC12C3C4C(CC14O)N23,2.33332,2.24038,1.63024,1.1772,74.07,-0.2232,0.0637,0.2869,902.16,0.147426,-401.863972,-401.856472,-401.855528,-401.895346,30.3,-1748.0336235391,-1759.3256479941,-1769.401560007,-1624.8435666951
gdb_41370,C1NC23COC12CC=C3,2.50281,1.92269,1.83057,2.428,75.1,-0.2226,0.0048,0.2274,887.9031,0.150007,-401.895064,-401.888212,-401.887268,-401.925974,28.229,-1767.544133367,-1779.242783654,-1789.318695667,-1644.062912347
gdb_93515,CC1COC(=O)NC1C,2.37358,1.50021,1.12653,5.331,75.29,-0.2492,0.0505,0.2997,1154.6657,0.172073,-440.345831,-440.336869,-440.335925,-440.379452,33.783,-1913.386010093,-1925.537094369,-1936.798998392,-1777.978980528
gdb_47060,O=C1COC2COC2C1,3.51419,1.37372,1.07217,2.0705,67.82,-0.2401,-0.0273,0.2128,1086.5695,0.136722,-458.958903,-458.951481,-458.950537,-458.991268,28.27,-1683.1987661501,-1693.650556054,-1703.133472062,-1567.112111186
gdb_97617,OCC#CC(C=O)C#C,2.52969,0.77629,0.61417,3.8199,78.44,-0.2506,-0.0383,0.2123,1731.3431,0.107786,-420.547752,-420.537342,-420.536397,-420.585909,34.59,-1562.2162859681,-1569.0166010011,-1577.3128974901,-1463.3911485761
gdb_122413,CC1CC(C1)OCCO,5.02715,0.65943,0.62402,2.3255,83.41,-0.254,0.0788,0.3328,1865.4493,0.204583,-425.408519,-425.398322,-425.397378,-425.444885,37.209,-2100.9848457151,-2115.0272421171,-2128.068134155,-1947.5519926161
gdb_87957,CC1NC11CCC(C)=C1,3.77908,1.0008,0.9026,1.5525,92.06,-0.2114,0.0232,0.2347,1411.2939,0.194307,-367.21859,-367.209237,-367.208292,-367.252708,35.555,-2106.550223036,-2120.234311799,-2132.681580323,-1958.596151016
gdb_102279,CCC(OC(C)=N)C=O,1.97531,1.27522,0.92958,2.2017,77.58,-0.2459,-0.0193,0.2266,1367.0832,0.167497,-440.311329,-440.300736,-440.299792,-440.347902,36.735,-1891.7356945751,-1902.863311672,-1914.125215695,-1758.181071578
gdb_84517,OC1C=CC23CCC12N3,2.66878,1.83053,1.45567,2.0197,75.85,-0.2133,-0.0099,0.2034,951.7157,0.149535,-401.890014,-401.882722,-401.881778,-401.92129,29.894,-1764.3752129171,-1775.7977592441,-1785.873671257,-1641.1236601911
gdb_100937,CCC(CC)C(O)CO,1.81603,1.00793,0.78814,2.5155,85.11,-0.2529,0.0651,0.318,1627.6105,0.227002,-426.628493,-426.616931,-426.615987,-426.665517,42.111,-2238.6778905671,-2253.6408426721,-2267.8677267201,-2072.2869766181
gdb_7438,CN(C)C(=O)N(C)C,3.14668,1.6375,1.21335,3.1528,73.76,-0.226,0.0507,0.2767,1070.5864,0.175597,-382.344178,-382.334012,-382.333068,-382.37911,34.932,-1803.925850169,-1815.3207861,-1826.583317632,-1671.731039175
gdb_130351,NC1COC2=NON=C12,3.13693,1.64235,1.16358,4.061,63.05,-0.2664,-0.0474,0.219,987.4598,0.102984,-469.939479,-469.932386,-469.931441,-469.972057,26.306,-1361.873370065,-1369.8646971801,-1377.567997664,-1265.308520091
gdb_117333,CC(O)CC(=O)CCO,3.27984,0.72485,0.65035,2.1868,76.06,-0.2408,-0.0102,0.2305,1778.2856,0.178824,-461.377344,-461.36618,-461.365236,-461.414924,39.051,-1945.0890197911,-1956.746881993,-1968.601782021,-1805.532900718
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_31580,COc1[nH]c(c(n1)N)N,3.35114,1.15984,0.87139,1.5595,72.58,-0.1665,0.0644,0.2309,1299.137,0.13708,-451.349492,-451.33999,-451.339046,-451.38362,34.317,-1606.546659273,-1615.691975439,-1625.174891447,-1490.845922344
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_9353,CCNCC(=O)OC,5.46975,0.9084,0.85559,1.5141,69.15,-0.2242,0.0151,0.2393,1409.6375,0.163927,-402.224593,-402.214763,-402.213819,-402.260391,33.261,-1741.1561248991,-1751.87335111,-1762.542886637,-1616.242300832
gdb_93157,CN1CC=CCNC1=O,2.52538,1.6309,1.07249,3.7898,77.56,-0.2224,-0.0023,0.2201,1133.5285,0.160962,-419.237311,-419.228313,-419.227369,-419.271898,32.695,-1833.360414832,-1844.6003560401,-1855.269264058,-1705.1929566001
gdb_46032,N=C1CC(CO1)C1CC1,3.53827,1.04998,0.93541,3.1807,80.2,-0.2521,0.0324,0.2846,1314.7485,0.172597,-403.15962,-403.151301,-403.150356,-403.193298,31.669,-1933.212784457,-1945.767984529,-1957.029261043,-1798.0975465771
gdb_92258,OC1CC2OC3COC123,2.65397,1.7633,1.34908,1.7702,67.57,-0.234,0.0473,0.2813,972.7955,0.135832,-458.889872,-458.882434,-458.881489,-458.921694,29.096,-1639.8811923711,-1650.322942131,-1659.80523063,-1523.45380002
gdb_79893,CC1C2C3COCC2C13,3.93045,1.32056,1.15461,1.4112,82.58,-0.2419,0.0962,0.3381,1132.6374,0.185155,-387.046438,-387.038966,-387.038022,-387.078001,30.428,-2010.7942321631,-2024.7701126111,-2036.625012639,-1867.974438781
gdb_55696,CC1(COC1)NC(=O)N,3.16673,1.05642,1.02065,3.9235,71.81,-0.2478,0.047,0.2948,1258.4114,0.158802,-456.362607,-456.353121,-456.352177,-456.397262,34.96,-1775.3089297331,-1786.2420190401,-1796.910927058,-1646.928118441
gdb_42674,O=C1C2C3NC2(C#N)C13,2.74659,1.67591,1.20411,4.2191,67.37,-0.2565,-0.0264,0.2301,969.9282,0.089944,-415.53035,-415.523642,-415.522697,-415.561726,25.647,-1390.763884425,-1398.109504779,-1405.219809258,-1300.6943801101
gdb_40524,C1CC1C1=CC2CC1C2,3.86559,1.1465,1.11156,0.3872,89.62,-0.2021,0.0236,0.2257,1210.6147,0.184902,-349.912041,-349.904535,-349.90359,-349.944157,30.874,-2063.134757853,-2077.0899305041,-2088.944203023,-1920.9180006201
gdb_123488,c1c[nH]nc1CN2CC2,3.7476,1.12291,1.0859,3.4489,77.52,-0.2206,0.0143,0.235,1176.9194,0.150438,-398.112432,-398.104611,-398.103666,-398.145541,29.554,-1743.06939984,-1754.159366397,-1764.234650901,-1620.607880945
gdb_109988,COC1C(O)CC1C#C,2.32159,1.35984,0.97028,1.0881,78.08,-0.2452,0.0488,0.294,1247.5729,0.157052,-422.964038,-422.954478,-422.953534,-422.998631,35.356,-1822.7542577141,-1833.6421663731,-1844.311074391,-1694.950754702
gdb_16616,CC1=CC2OC2C1=O,3.50477,2.17201,1.48211,3.1295,63.23,-0.2447,-0.0683,0.1764,825.7705,0.106741,-382.544915,-382.53795,-382.537006,-382.576177,25.639,-1464.2840938831,-1472.3569971681,-1480.06155267,-1370.259400341
gdb_38918,C1C2NC22C=CCOC12,3.1469,1.75112,1.25918,0.7919,78.78,-0.2322,0.006,0.2382,993.9442,0.150095,-401.907924,-401.901011,-401.900066,-401.939017,28.249,-1775.613899107,-1787.274271345,-1797.349555849,-1652.247512234
gdb_2362,CC(O)C1CCO1,4.91263,1.95752,1.82855,1.5499,59.99,-0.2519,0.0719,0.3238,775.8326,0.14811,-346.838279,-346.830803,-346.829859,-346.869919,27.265,-1551.535455279,-1561.952732188,-1571.436903214,-1440.133155
gdb_95540,CC1OCC=CC1C=O,2.29226,1.53002,1.06839,2.9989,78.37,-0.238,-0.0296,0.2084,1161.9164,0.15859,-423.042784,-423.03406,-423.033116,-423.076402,32.447,-1872.1680814281,-1883.5805876111,-1894.249495629,-1743.752757141
gdb_128970,c1c2cnncc2c[nH]1,4.16839,1.61215,1.16253,7.2816,77.32,-0.216,-0.0434,0.1726,961.3139,0.105661,-395.766043,-395.760021,-395.759077,-395.796294,24.405,-1526.392424667,-1535.057068939,-1542.760996932,-1428.879408594
gdb_31588,COc1[nH]c(c(n1)O)O,3.40027,1.16493,0.87244,0.8843,64.44,-0.1646,0.065,0.2296,1252.9365,0.111322,-491.103816,-491.094196,-491.093251,-491.138689,33.014,-1476.9246351791,-1484.218799795,-1492.515096284,-1375.166520721
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_20390,C1CC2=C(N1)ON=N2,3.53544,1.91755,1.26888,4.8016,67.01,-0.223,-0.0574,0.1655,883.071,0.097093,-394.797191,-394.790161,-394.789217,-394.828855,24.923,-1313.110273184,-1320.2525806221,-1327.364140119,-1225.355022061
gdb_70680,OC12CC1CCC=CC2,2.40887,1.61669,1.21394,1.1779,83.37,-0.2317,0.0268,0.2585,1111.0645,0.183988,-387.085965,-387.077737,-387.076792,-387.11817,33.517,-2035.597780406,-2049.0992640501,-2060.953536569,-1893.180847802
gdb_81040,CC1N2CC1(C)OCC2,2.33613,1.82001,1.30835,0.2146,81.44,-0.207,0.0793,0.2863,1079.2804,0.195023,-404.320149,-404.311609,-404.310665,-404.352492,34.254,-2033.6035568041,-2047.797182875,-2060.245078908,-1884.279632637
gdb_114769,OCC1CC2NC2C=C1,3.85772,1.05945,0.89593,1.1539,80.88,-0.2318,0.0179,0.2497,1312.1795,0.172926,-403.125259,-403.116904,-403.11596,-403.158359,32.365,-1911.6509477081,-1924.183557456,-1935.445461479,-1776.1730096261
gdb_129654,NC1=C(N)C(=O)N=NO1,2.016,1.00233,0.71977,4.8251,61.54,-0.24,-0.0466,0.1935,1475.4142,0.083624,-486.132047,-486.120061,-486.119117,-486.17567,35.646,-1334.107351833,-1338.139097158,-1345.2500291461,-1250.850712731
gdb_29389,c1c(c[nH]c1CC#N)O,5.60365,0.87927,0.78126,2.959,72.74,-0.1983,0.022,0.2203,1367.5148,0.113276,-416.851825,-416.843334,-416.84239,-416.885899,30.798,-1592.1497202861,-1600.153597581,-1608.450521579,-1490.402273481
gdb_119175,C1CC1C2(CC2)CCO,2.27157,1.07487,0.83713,1.3078,85.84,-0.2444,0.0784,0.3228,1473.8796,0.205221,-388.251986,-388.242112,-388.241167,-388.287169,37.332,-2139.434832181,-2153.680541499,-2166.720806028,-1985.515659607
gdb_27240,OC1=C2CCN2C(=O)N1,2.20593,1.93588,1.05443,4.074,68.92,-0.1853,0.0377,0.223,1066.0142,0.113595,-453.955232,-453.947209,-453.946265,-453.988117,29.239,-1520.3626906861,-1528.6596146841,-1536.956538682,-1417.6131120081
gdb_10798,C1C(=O)COC(=O)N1,5.08041,1.61268,1.27357,2.5961,54.55,-0.2621,-0.0457,0.2164,875.0924,0.096543,-435.791971,-435.785149,-435.784205,-435.823577,24.574,-1334.03393328,-1341.30676259,-1348.418322087,-1246.346453129
gdb_90289,OC1CC2=CC(=O)CC12,3.47417,1.28527,1.12415,5.3012,76.72,-0.2301,-0.0362,0.194,1097.1799,0.13643,-421.829935,-421.822311,-421.821367,-421.862039,29.816,-1738.946038201,-1749.271698796,-1758.754614804,-1622.9516270601
gdb_105499,CC(=O)C1(COC1)OC,1.98222,1.6025,1.2093,2.9978,71.45,-0.2422,-0.0277,0.2145,1131.8307,0.155864,-460.142172,-460.132239,-460.131294,-460.177703,34.651,-1797.8590931571,-1808.5123134501,-1819.1805939591,-1670.388169915
gdb_31804,CCc1ccc(nc1)C,4.47035,0.95699,0.85082,1.896,90.56,-0.24,-0.0174,0.2226,1438.3195,0.171894,-366.09084,-366.081777,-366.080832,-366.125846,33.057,-2026.7285682,-2038.817529085,-2050.078805599,-1892.7026859441
gdb_57250,CC(O)(C#N)C(=O)C=O,1.95007,1.60226,1.28074,2.5674,63.11,-0.274,-0.1281,0.1459,1045.3622,0.096859,-473.840584,-473.831161,-473.830217,-473.875098,32.683,-1460.690977349,-1467.2208360031,-1474.9247639961,-1365.701174965
gdb_5370,CN=C1N=CNC=N1,5.32811,1.65889,1.27494,6.1921,70.7,-0.2195,-0.0347,0.1848,911.9296,0.109027,-374.926722,-374.919523,-374.918579,-374.959006,25.523,-1382.121202968,-1390.046014129,-1397.750569631,-1288.017443292
gdb_50309,O=C[C-]1[NH2+]C2CC2C1=O,2.98151,1.39586,1.05231,10.5587,75.08,-0.2001,-0.0048,0.1953,1111.506,0.125566,-437.851752,-437.844083,-437.843139,-437.88429,28.715,-1604.03223071,-1613.4404731471,-1622.33039315,-1494.687532442
gdb_26322,CC(C)c1coc(n1)O,3.91043,1.02814,0.86199,2.3928,73.72,-0.2205,0.0263,0.2468,1346.7358,0.147182,-439.130752,-439.121874,-439.12093,-439.164473,33.052,-1778.7646217961,-1789.19131134,-1799.267223353,-1656.791304903
gdb_29933,Cc1ccn(c1C=O)C,2.32038,1.6785,0.98586,2.7941,84.99,-0.221,-0.0383,0.1827,1182.2438,0.147553,-402.011754,-402.002588,-402.001644,-402.046592,32.471,-1840.768158577,-1851.0147530381,-1861.090665051,-1719.751792909
gdb_98637,CCC(=O)N1CC(=O)C1,4.76477,0.85036,0.73778,2.4795,75.07,-0.2504,-0.0418,0.2086,1504.3672,0.145302,-439.118957,-439.109469,-439.108525,-439.154697,33.05,-1771.3631531411,-1781.407062195,-1791.482974208,-1650.656776919
gdb_122444,CCCOC1CC1(C)O,3.41363,0.72695,0.69537,0.7839,83.69,-0.2336,0.0798,0.3134,1774.9645,0.202318,-425.407798,-425.396856,-425.395911,-425.444379,39.83,-2100.5324117261,-2114.1073139231,-2127.147578452,-1947.2344730621
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_78610,CC1N2C3C(O)C2C13C,3.06628,1.44632,1.18914,1.4161,79.44,-0.2272,0.0636,0.2908,1110.1447,0.169653,-403.055152,-403.046476,-403.045532,-403.087781,33.808,-1867.658174245,-1879.989353604,-1891.251257627,-1731.884679424
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_33101,C[NH2+]CC1=COC([O-])=C1,4.81095,0.78391,0.70599,4.4091,75.53,-0.2348,-0.0114,0.2233,1586.8563,0.147606,-439.117313,-439.108502,-439.107558,-439.15159,31.867,-1770.3315283451,-1780.8002609921,-1790.876173005,-1648.7071064561
gdb_42185,O=C(C#C)C12CC(C1)O2,3.12698,1.35353,1.11095,1.7851,73.44,-0.2498,-0.0709,0.1789,1087.0942,0.110208,-420.52447,-420.516403,-420.515458,-420.559492,29.638,-1547.6066214301,-1555.8771900501,-1564.173486539,-1446.8142433231
gdb_8733,CC(C#C)C(C)C#N,2.41447,1.86566,1.11072,4.1232,74.01,-0.2733,0.0294,0.3027,1063.8191,0.139788,-326.714429,-326.705193,-326.704249,-326.748199,33.165,-1694.717948863,-1704.0320649501,-1713.515608467,-1582.4145456601
gdb_53143,CC#CC1C2CC(C)C12,2.64959,1.10744,0.93623,0.1239,91.85,-0.2265,0.0563,0.2828,1379.8518,0.181625,-349.907052,-349.897404,-349.89646,-349.942869,35.344,-2060.0041154521,-2072.6151638251,-2084.470063853,-1920.109769028
gdb_44287,N=C1OC2C3C4C1C2N34,4.00934,1.77406,1.55477,1.6121,67.56,-0.2605,0.012,0.2724,843.1752,0.116298,-416.759554,-416.753896,-416.752952,-416.789494,23.714,-1534.248837347,-1544.030447639,-1552.327371637,-1429.907268336
gdb_57460,CC(C)(C)C1CC=CC1,2.78985,1.16358,1.02529,0.1415,92.83,-0.2331,0.0323,0.2654,1332.3381,0.228684,-352.379323,-352.369456,-352.368512,-352.413399,38.875,-2355.673178563,-2371.7010134411,-2385.927897489,-2187.9444154261
gdb_21933,c1nc(nnn1)CO,5.44835,1.65597,1.28,2.4676,57.63,-0.2671,-0.1056,0.1615,863.3936,0.083828,-410.806923,-410.800033,-410.799088,-410.839557,23.588,-1170.613019428,-1176.953997873,-1183.471933856,-1089.8438260021
gdb_44878,O=C1CC2NC1C21CN1,2.99349,1.53798,1.37354,3.478,72.86,-0.2265,-0.016,0.2104,985.5637,0.138188,-417.959508,-417.952503,-417.951558,-417.990874,28.143,-1659.3791520191,-1670.092613176,-1679.574901675,-1542.56144907
gdb_129624,c1c(c([nH]n1)CC=O)N,3.00193,1.15866,0.88096,3.1549,73.06,-0.213,-0.0312,0.1818,1262.3342,0.125027,-434.08689,-434.077961,-434.077017,-434.122449,30.948,-1590.708332113,-1599.3252857011,-1608.215205704,-1482.899148368
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_57194,CC(C)(O)C([NH3+])C([O-])=O,2.40041,1.35186,1.06031,4.0822,70.61,-0.2569,0.0049,0.2618,1202.0463,0.169613,-477.463719,-477.453847,-477.452902,-477.498065,37.614,-1850.6859383221,-1862.2653618991,-1873.526638413,-1715.4778291101
gdb_65428,CC1(CN1CC#C)C=O,3.87949,0.97082,0.89957,2.9807,79.18,-0.2413,-0.0231,0.2183,1314.0167,0.143775,-401.890669,-401.880896,-401.879952,-401.925475,35.28,-1764.786231312,-1774.6519278101,-1784.727839823,-1643.749785356
gdb_123131,OCC[NH2+]CCC([O-])=O,3.06015,0.81062,0.66972,6.5867,73.04,-0.2456,0.0306,0.2762,1650.7643,0.170472,-477.446312,-477.436321,-477.435377,-477.482723,35.27,-1839.7628891591,-1851.2676391651,-1862.529543188,-1705.8505860321
gdb_68492,OC12CN(C1)CCOC2,2.67256,1.7099,1.29548,1.1252,74.2,-0.2076,0.0651,0.2726,1024.1183,0.172857,-440.246355,-440.238675,-440.237731,-440.277826,31.621,-1850.963924809,-1863.9194756231,-1875.181379646,-1714.2077508941
gdb_63552,CC1(O)CC11CN=CO1,3.13492,1.35124,1.1678,2.9231,72.7,-0.2333,0.0251,0.2584,1100.7512,0.146519,-439.077537,-439.068959,-439.068014,-439.110624,32.496,-1745.3717303611,-1755.9866726051,-1766.061957109,-1623.000572762
gdb_41316,C1CC23CC=CC2CC13,3.10707,1.65133,1.30899,0.153,86.62,-0.2305,0.0279,0.2584,1039.8222,0.185162,-349.944959,-349.937646,-349.936702,-349.976782,30.17,-2083.791099115,-2097.867381003,-2109.722281031,-1941.3904817451
gdb_27547,c1c(nc(o1)N)C2CC2,5.14624,0.97461,0.86806,1.4746,75.5,-0.2014,0.0321,0.2335,1327.7976,0.137716,-418.030981,-418.022973,-418.022029,-418.063981,30.528,-1704.229102776,-1714.313172406,-1723.796088414,-1588.436749533
gdb_116034,CCC1CCC=CC1O,2.61249,1.24338,0.98763,1.7012,87.07,-0.2472,0.0146,0.2618,1313.1285,0.20678,-388.313134,-388.303675,-388.302731,-388.347202,36.41,-2177.8057525131,-2192.3118780661,-2205.352770104,-2023.1869074041
gdb_97389,CN=COC12CN(C1)C2,5.09955,0.80647,0.78375,1.7623,81.21,-0.2522,0.0188,0.271,1525.319,0.158881,-419.120698,-419.112086,-419.111142,-419.155309,31.564,-1760.184707815,-1771.666867497,-1782.335775515,-1632.032309799
gdb_23024,CCC1CC1C(C)=NO,2.69529,0.97128,0.76735,0.5033,86.49,-0.2338,0.0149,0.2486,1559.7822,0.191552,-404.3042,-404.293471,-404.292527,-404.341283,38.558,-2023.5954157631,-2036.4154246331,-2048.863320666,-1877.2458842561
gdb_55074,NC(=O)C1CC1OC=O,2.36929,1.33182,0.99824,5.9481,66.24,-0.2592,0.0063,0.2655,1183.7801,0.122572,-475.054975,-475.045775,-475.044831,-475.089978,32.368,-1594.8806394541,-1603.327538103,-1612.217458106,-1486.826727199
gdb_126184,CCc1c(c(n[nH]1)C)C,2.8537,1.19451,0.91584,2.3386,86.47,-0.2188,0.034,0.2528,1358.807,0.182406,-383.31816,-383.307988,-383.307044,-383.353886,36.281,-2020.427122822,-2032.7081014611,-2044.563001489,-1879.8594592411
gdb_79731,OC1C2C3CN3C2C1=O,2.53044,1.82924,1.47906,2.2549,67.77,-0.2328,-0.0468,0.186,922.7415,0.123838,-437.810415,-437.80285,-437.801906,-437.842462,28.947,-1578.092891177,-1587.56639455,-1596.456314553,-1468.44008599
gdb_50275,O=CC1NC2CC12C#C,2.16488,1.51966,1.05002,3.1811,77.48,-0.2279,-0.0345,0.1933,1143.4396,0.122374,-400.667833,-400.659381,-400.658436,-400.701386,31.528,-1625.297255702,-1634.2147861011,-1643.104078595,-1516.845502741
gdb_70084,OC12CC1C=CC1NC21,2.60236,1.80621,1.37146,2.1896,76.48,-0.2235,0.0109,0.2343,978.3599,0.149562,-401.914511,-401.907222,-401.906278,-401.945709,30.295,-1779.7473008901,-1791.1717297441,-1801.247641757,-1656.4468024621
gdb_111224,CCC1C2CC1C=CC2,3.12629,1.2045,1.11742,0.253,89.93,-0.2282,0.0244,0.2525,1246.8996,0.208159,-351.158875,-351.150625,-351.149681,-351.191435,33.495,-2217.6826944451,-2232.9481058881,-2245.988997926,-2062.3735894361
gdb_3398,CN1C2CC(=O)C12,4.76309,2.4405,2.21585,2.3623,58.09,-0.2301,-0.0213,0.2088,647.6019,0.113029,-324.540084,-324.533737,-324.532793,-324.570221,23.601,-1352.829710357,-1361.289786695,-1368.994969706,-1260.488623462
gdb_129600,C(=O)c1c([nH]nc1N)N,2.39206,1.68881,0.99165,4.7915,72.77,-0.2004,-0.0217,0.1787,1109.5587,0.114312,-450.16615,-450.157672,-450.156728,-450.198765,31.889,-1491.8405241091,-1499.851304003,-1508.148228001,-1388.561327835
gdb_87291,OC1CC1(C=O)C1CC1,2.93499,1.2235,1.00068,3.1323,76.37,-0.2365,-0.0331,0.2034,1222.9405,0.157789,-423.006783,-422.99795,-422.997006,-423.040845,33.582,-1849.577129919,-1860.9212376211,-1871.590145639,-1721.4404196281
gdb_68,CC(C)C=O,7.66289,3.70925,2.79937,2.6921,46.58,-0.2469,-0.0188,0.2281,482.0475,0.112328,-232.364952,-232.358577,-232.357633,-232.394589,21.434,-1199.233077409,-1206.786403242,-1213.899845266,-1118.455098857
gdb_11033,OC1C=CC2(O)CC12,4.17714,1.79311,1.48023,1.422,65.17,-0.2324,0.0066,0.239,855.4875,0.130239,-383.718937,-383.711582,-383.710638,-383.750044,28.789,-1573.141845167,-1582.74712543,-1591.637672942,-1465.6489259581
gdb_36702,N#CCOC1CC2NC12,3.76663,1.05369,0.91763,4.3546,72.55,-0.2379,0.0127,0.2505,1259.4475,0.136116,-417.950726,-417.942503,-417.941559,-417.984634,30.1,-1653.868367981,-1663.817523176,-1673.300439184,-1538.64579291
gdb_62511,CC1(C(C1(C)C)C=O)C,1.84844,1.29709,1.12147,3.549,88.63,-0.2374,-0.0145,0.2229,1305.9949,0.202244,-388.302849,-388.292009,-388.291065,-388.337906,40.381,-2171.351822448,-2184.9913580721,-2198.03225011,-2017.35358374
gdb_68774,OC12CC1(O)C(=O)NC2,2.54462,1.74286,1.26355,2.2253,64.87,-0.2485,0.0145,0.263,986.525,0.123797,-475.042146,-475.033696,-475.032752,-475.074964,31.849,-1586.8303264931,-1595.7478568921,-1604.6377768951,-1477.4053070731
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_3475,CC12C3CC1OC23,4.62415,2.90894,2.60583,1.9418,60.09,-0.2255,0.0852,0.3107,606.9366,0.125723,-308.451299,-308.445497,-308.444553,-308.480542,22.811,-1445.720495136,-1455.411744132,-1463.709923148,-1346.4410412281
gdb_119775,CCOC1=NC(C)CC1,3.67637,0.87899,0.74184,0.799,85.54,-0.241,0.0389,0.28,1617.7194,0.194248,-404.386027,-404.376328,-404.375383,-404.421131,35.564,-2074.942594706,-2088.408937846,-2100.85620637,-1927.351222888
gdb_41579,C1OC2C1C1COC2O1,3.01844,1.83886,1.79269,2.5398,65.11,-0.2488,0.0686,0.3175,849.2598,0.139396,-458.934006,-458.92784,-458.926896,-458.964675,25.201,-1667.5756745771,-1678.815615785,-1688.298531793,-1550.424764349
gdb_98461,CCC(=O)C1(CC1)CO,2.15598,1.31514,0.93452,2.0431,79.4,-0.2418,-0.0095,0.2323,1333.8942,0.180534,-424.236485,-424.226374,-424.225429,-424.271806,37.114,-1993.3745823231,-2005.6938390111,-2017.54811153,-1852.6569440911
gdb_19951,O=C1CNC1C1CC1,3.8772,1.50301,1.149,2.4827,69.62,-0.2407,-0.0234,0.2173,1035.8099,0.142108,-363.837603,-363.829956,-363.829011,-363.870204,28.282,-1635.334889666,-1645.645490045,-1655.128406053,-1522.04190477
gdb_69534,CC12CC1C1(O)CC2C1,2.93541,1.53087,1.37169,1.3443,81.53,-0.2406,0.0778,0.3184,1048.8585,0.18354,-387.057099,-387.049245,-387.0483,-387.088614,33.163,-2017.484105612,-2031.2202776221,-2043.074550141,-1874.6341917981
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_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_95011,OC1COC2C3CC2C13,2.98158,1.69891,1.38693,1.4814,74.11,-0.2402,0.0774,0.3176,977.1836,0.161975,-422.976314,-422.969297,-422.968353,-423.007528,28.947,-1830.4575581981,-1842.941222244,-1853.610130262,-1700.533702275
gdb_56204,C1CC(C1)OCC(=O)N,3.70554,0.86099,0.81464,3.2054,75.81,-0.2332,0.0344,0.2676,1476.5355,0.170441,-440.300656,-440.291118,-440.290174,-440.336657,34.69,-1885.038291018,-1896.82793011,-1908.089834133,-1751.124732873
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_81349,CC1C2CC(C2O)C1O,2.46022,1.4509,1.32396,1.4551,77.46,-0.2488,0.0665,0.3153,1098.0604,0.183389,-424.208676,-424.200075,-424.199131,-424.241164,34.427,-1975.9241845421,-1989.1909798201,-2001.0458798481,-1833.4288133131
gdb_21928,c1c(c(n[nH]1)O)CO,3.50473,1.76536,1.18292,0.9966,59.32,-0.2142,0.0338,0.248,941.0905,0.108237,-415.870226,-415.862484,-415.86154,-415.903267,27.646,-1370.86871158,-1378.452785354,-1386.157340856,-1277.3441427111
gdb_32221,CCc1c(nccn1)O,2.76999,1.50222,1.05362,0.9767,78.76,-0.2392,-0.0402,0.1991,1137.1128,0.137763,-418.077114,-418.069116,-418.068172,-418.110072,30.075,-1733.177975473,-1743.2683201931,-1752.751236201,-1617.359266852
gdb_2674,CCCC#CC=O,17.85427,0.79445,0.77145,4.091,69.44,-0.2625,-0.0571,0.2054,1425.7222,0.122698,-308.505512,-308.496962,-308.496017,-308.540212,27.774,-1479.739640553,-1487.706494817,-1496.004046324,-1383.884503258
gdb_8358,CCCC12CC(C1)C2,5.02662,1.10314,1.0797,0.2117,83.0,-0.285,0.091,0.376,1232.4435,0.201125,-313.031823,-313.023609,-313.022664,-313.064848,31.615,-2041.804471925,-2056.2032934391,-2068.651189472,-1895.914277006
gdb_64627,OC1(C=CC2OC12)C#C,2.96849,1.44222,1.35062,2.9372,71.63,-0.2539,-0.0199,0.234,993.5162,0.110568,-420.557991,-420.549972,-420.549028,-420.590295,30.804,-1568.6413506191,-1576.942039671,-1585.238963669,-1466.14340305
gdb_6585,CC12CC(C)(C1)OC2,4.02114,1.78394,1.5676,1.5667,74.95,-0.2326,0.0862,0.3189,915.1661,0.177197,-349.000957,-348.993309,-348.992364,-349.032071,30.861,-1886.1025462821,-1899.0788048931,-1910.340708916,-1752.128119764
gdb_100234,NCC(O)(CC#C)C#N,2.66512,1.16385,0.98396,3.0378,74.44,-0.2506,0.0131,0.2638,1242.3079,0.133624,-417.975563,-417.965531,-417.964587,-418.010401,36.456,-1669.4538090141,-1678.267800428,-1687.750716436,-1554.814817313
gdb_29735,Cn1c(cnc1N)C#N,3.43651,1.33803,0.97043,5.2475,77.24,-0.2176,-0.0191,0.1985,1136.7409,0.114808,-413.047798,-413.039364,-413.03842,-413.081034,30.243,-1554.249431704,-1562.288449503,-1570.585373501,-1451.615942191
gdb_109017,CCC1=CC2CC2(C)C1,3.33734,1.05982,0.91225,0.2753,92.41,-0.214,0.0279,0.2419,1409.5427,0.205859,-351.170384,-351.161124,-351.16018,-351.204222,36.086,-2224.9046955261,-2239.5363228791,-2252.577214917,-2070.3975470191
gdb_112837,CCC1CC(O)C2CC12,2.82584,1.13647,0.91926,1.4367,84.92,-0.2521,0.0758,0.3279,1368.2647,0.206763,-388.295026,-388.285848,-388.284904,-388.328817,35.8,-2166.4428195411,-2181.1252751231,-2194.166167161,-2011.6501544391
gdb_88817,OC1CC1N1CCC1=O,2.8439,1.44188,1.05555,4.1473,74.12,-0.2417,0.02,0.2617,1141.078,0.148269,-439.088264,-439.080119,-439.079175,-439.121292,30.898,-1752.103019404,-1762.9896730451,-1773.065585058,-1629.694838774
gdb_39460,C1C2COCC=CCN12,2.60255,1.70557,1.22237,1.2985,80.54,-0.2149,0.0083,0.2232,1064.6751,0.173085,-403.102182,-403.094401,-403.093457,-403.134256,30.929,-1897.1699225151,-1910.062722429,-1921.324626452,-1761.048160199
gdb_94889,OC1COC23CC12OC3,2.81145,1.72993,1.50596,0.8292,66.41,-0.2319,0.0441,0.276,927.7869,0.136073,-458.885561,-458.878196,-458.877251,-458.917141,29.277,-1637.1760010721,-1647.663558989,-1657.145847488,-1520.5967515431
gdb_36709,N#CCCC1CC=CC1,5.44029,0.69526,0.64382,4.1749,84.73,-0.2477,0.0177,0.2654,1699.6402,0.172084,-366.046904,-366.038035,-366.037091,-366.081527,32.585,-1999.158332776,-2011.369030407,-2022.63093443,-1864.892114573
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_29606,CC1=COC=C1OC=N,3.16202,1.14063,0.85603,2.3231,74.44,-0.2259,0.0056,0.2315,1298.7041,0.123876,-437.905172,-437.896642,-437.895698,-437.939214,30.426,-1637.5537614901,-1646.421718678,-1655.311638681,-1529.152836758
gdb_22819,ON=C1CC=CCC1O,2.58253,1.35612,1.07206,0.9159,76.73,-0.24,0.0035,0.2435,1160.9791,0.147819,-439.05682,-439.048268,-439.047324,-439.09008,32.708,-1732.3716264081,-1743.002883886,-1753.078795899,-1610.109027866
gdb_93739,CC1OCC(C)(O1)C=O,2.94313,1.25865,1.12025,2.3404,71.62,-0.2462,-0.0323,0.2139,1171.5931,0.156425,-460.182267,-460.172796,-460.171852,-460.217302,34.053,-1823.0190665121,-1833.9621959631,-1844.6311039811,-1695.2368988061
gdb_9113,CN=COC(C)C#C,3.70137,1.09143,0.88005,2.724,75.23,-0.2514,0.0202,0.2716,1321.4953,0.138403,-363.82189,-363.812363,-363.811419,-363.85675,33.059,-1625.474840749,-1634.605724208,-1644.089267725,-1513.599398684
gdb_8602,OC1CC23CC(O2)C13,4.30646,2.06456,1.86501,2.649,65.44,-0.239,0.0595,0.2985,756.3757,0.130685,-383.607344,-383.601193,-383.600249,-383.637151,25.739,-1503.1162333301,-1513.4770344291,-1522.367581941,-1394.8075524211
gdb_111666,COC1C2OCC(=O)C12,2.79066,1.39366,1.30545,3.1845,68.79,-0.2366,-0.021,0.2155,1052.7283,0.135078,-458.945438,-458.937252,-458.936308,-458.978588,30.07,-1674.7493574651,-1684.721730493,-1694.204646501,-1559.155297066
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_97546,CCC#CC(C)(O)C=O,2.7237,0.7751,0.73026,3.6913,82.8,-0.2449,-0.0321,0.2127,1686.7565,0.154236,-423.010675,-422.999434,-422.998489,-423.048393,38.522,-1852.0193949471,-1861.8524609771,-1872.520741486,-1726.17685756
gdb_40856,C1CC2(O1)C1C3OC1C23,5.10824,1.27467,1.18407,2.6229,71.19,-0.2263,0.0769,0.3032,1045.1493,0.135959,-421.705831,-421.698993,-421.698049,-421.737444,27.081,-1661.0696612651,-1671.888543934,-1681.3714599421,-1544.767143205
gdb_45583,O=C1CC2CCCCN12,2.87553,1.48468,1.10511,3.9438,80.28,-0.2352,0.0374,0.2726,1131.1825,0.174352,-403.196835,-403.189206,-403.188262,-403.228973,30.262,-1956.5655318921,-1969.5537131741,-1980.815617197,-1820.4839301521
gdb_77794,OC1C2C(=O)CC12C#C,2.68629,1.36745,1.07959,2.6261,74.9,-0.2481,-0.0247,0.2234,1108.6332,0.110157,-420.576747,-420.56844,-420.567496,-420.609552,31.585,-1580.4109094231,-1588.530875883,-1596.827799881,-1478.2273438631
gdb_38837,C1C2CC3CCC(O3)C12,2.53341,1.90697,1.62937,1.2347,79.09,-0.2421,0.072,0.314,952.5997,0.187519,-387.096307,-387.089528,-387.088584,-387.127049,29.19,-2042.0874784841,-2056.4982226691,-2068.353122697,-1898.7525002131
gdb_82442,CC12CC3C1C2(C)C3O,2.62897,1.67359,1.20211,1.7909,82.39,-0.2389,0.0806,0.3195,1097.7817,0.181743,-387.048267,-387.03946,-387.038516,-387.080897,34.869,-2011.9419461241,-2025.0801020571,-2036.935002085,-1869.7917048451
gdb_61190,NC(C#N)C(O)CC#C,3.61877,0.86694,0.79795,5.577,75.12,-0.2644,0.015,0.2794,1429.0959,0.133884,-417.972226,-417.9622,-417.961256,-418.007389,36.085,-1667.359811481,-1676.177567949,-1685.660483957,-1552.924760205
gdb_27650,Cc1nc(c(o1)N)C#N,3.11943,1.294,0.92057,6.0077,73.69,-0.2207,-0.0102,0.2104,1194.8868,0.101432,-432.927168,-432.9188,-432.917855,-432.96024,30.12,-1490.823959529,-1498.015840178,-1505.719140662,-1394.825122673
gdb_104901,CC1(C)NC1(CO)C#C,1.93991,1.64542,1.04339,2.6551,82.73,-0.2438,0.0245,0.2683,1209.0947,0.168243,-403.095486,-403.085447,-403.084503,-403.129637,38.09,-1892.968122251,-1904.444006843,-1915.705910866,-1758.149696128
gdb_9312,CCCNC(=O)C#C,5.98075,0.87811,0.82146,3.6301,73.82,-0.2547,-0.0235,0.2312,1408.5017,0.14017,-363.862524,-363.853073,-363.852129,-363.89838,32.669,-1650.973041455,-1660.151615598,-1669.635159115,-1539.722598354
gdb_6576,CC12CC(C)(O)C1O2,3.83864,1.6634,1.46394,3.0926,67.91,-0.2422,0.0717,0.3139,933.163,0.150967,-384.909452,-384.901086,-384.900142,-384.941485,32.093,-1692.349102388,-1703.0970765401,-1713.173616062,-1572.0662947411
gdb_133190,Cc1c(=O)[nH]nc(n1)F,3.11043,1.44045,0.99045,0.4818,64.17,-0.2531,-0.0872,0.1659,1076.3292,0.089157,-494.069316,-494.061864,-494.060919,-494.101556,27.309,-1346.787426196,-1353.664924836,-1360.7752293151,-1256.783182817
gdb_90752,OC1CC2C1CCC2=O,2.72075,1.49457,1.25033,3.3437,74.35,-0.2281,-0.011,0.217,1060.0506,0.160198,-423.045393,-423.037332,-423.036388,-423.078542,31.224,-1873.8052524091,-1885.633797059,-1896.302705077,-1745.0956264011
gdb_53284,CC#CC1NC1C(C)O,2.9718,0.91919,0.77537,2.3852,85.75,-0.2311,0.0381,0.2692,1553.2135,0.168778,-403.099237,-403.088823,-403.087878,-403.136148,36.987,-1895.3219085101,-1906.5624772271,-1917.823753741,-1762.235407227
gdb_80626,OC1C2CC(O2)C11CN1,2.48895,1.84772,1.40277,2.7081,70.86,-0.23,0.057,0.2869,967.4724,0.149188,-439.021493,-439.014104,-439.013159,-439.053049,29.767,-1710.2036159651,-1721.56466641,-1731.639950914,-1586.8717420871
gdb_33134,CCOc1c[nH]cc1O,3.19709,1.07505,0.81273,2.7269,75.52,-0.1841,0.0566,0.2406,1394.8695,0.14698,-439.104697,-439.095215,-439.09427,-439.139383,34.394,-1762.414874801,-1772.4625489091,-1782.537833413,-1641.047104093
gdb_113766,CN(C=O)C1CC1CO,2.51118,1.11179,0.90837,3.8676,77.28,-0.2352,0.0297,0.2649,1338.468,0.170139,-440.285471,-440.275675,-440.274731,-440.32034,35.457,-1875.509566853,-1887.137308623,-1898.399212646,-1740.88566852
gdb_26969,c1coc(c1N2CC2)O,3.1625,1.32847,1.00939,1.4676,72.5,-0.1925,0.0311,0.2236,1151.1996,0.124045,-437.865895,-437.85783,-437.856886,-437.899159,30.018,-1612.9070904971,-1622.06683937,-1630.956759373,-1504.017963763
gdb_98908,C1CCN(C1)C(=O)CO,3.91213,0.97658,0.80778,5.0292,76.72,-0.2441,0.0249,0.2689,1417.5544,0.172319,-440.329379,-440.320403,-440.319459,-440.363815,32.792,-1903.062232025,-1915.204531175,-1926.466435198,-1768.166622295
gdb_83835,CC1C2CCOC(=O)C12,2.0992,1.87264,1.31331,4.4426,74.94,-0.2547,0.0073,0.2619,1043.2614,0.160961,-423.060067,-423.052034,-423.05109,-423.092692,30.979,-1883.0133194751,-1894.8594343771,-1905.528342395,-1753.9748787511
gdb_60895,OC(C=O)C12CN(C1)C2,3.41456,1.16005,1.04478,1.7966,73.11,-0.2334,-0.0445,0.1889,1175.3917,0.147206,-439.004644,-438.996475,-438.995531,-439.038146,30.684,-1699.6307168241,-1710.502310249,-1720.578222262,-1577.51997546
gdb_65526,OC1(CC2OC12)C1CO1,3.24595,1.36444,1.18247,2.7549,67.18,-0.253,0.0555,0.3085,1059.77,0.13416,-458.884061,-458.876022,-458.875078,-458.916657,30.753,-1636.2347375721,-1646.299354423,-1655.782270431,-1520.293037187
gdb_78547,OC1C2C3(O)CC3C12O,2.40699,1.56037,1.25552,2.2693,68.46,-0.2025,0.0721,0.2746,1043.0248,0.133363,-458.864966,-458.856481,-458.855537,-458.897276,33.711,-1624.2524532171,-1634.037201054,-1643.520117062,-1508.131285258
gdb_127158,CN(C)Cc1nnon1,4.28801,0.9475,0.8871,3.1689,71.15,-0.2323,-0.0693,0.1631,1337.3744,0.134609,-451.253133,-451.244408,-451.243463,-451.287684,30.774,-1546.080519542,-1555.7134102011,-1565.1956987,-1430.64521892
gdb_89724,CC1CC2(CN2)C(C)=C1,2.63179,1.34191,0.99589,1.369,89.74,-0.2172,0.0272,0.2444,1282.7749,0.194528,-367.213174,-367.204003,-367.203059,-367.246846,35.424,-2103.151634292,-2116.9499296931,-2129.397825726,-1954.9176932581
gdb_89435,CC1CC2(C)CN3C1C23,2.77862,1.59713,1.34216,1.8313,84.31,-0.2199,0.083,0.3029,1078.6297,0.195727,-367.185315,-367.177164,-367.17622,-367.217311,33.201,-2085.6698610611,-2100.1082156421,-2112.556111675,-1936.3842149431
gdb_103391,CCC1(C)N2CC2C1=O,2.28344,1.50302,1.31574,1.9061,79.24,-0.2381,-0.0217,0.2164,1109.8522,0.169438,-403.12822,-403.119038,-403.118094,-403.161966,34.544,-1913.509001857,-1925.522661662,-1936.784565685,-1778.436434589
gdb_43727,N=C1CC2(CCC=C2)O1,4.69395,1.08209,1.03036,3.3705,80.17,-0.2529,0.0013,0.2542,1200.3327,0.148885,-401.968189,-401.960491,-401.959546,-402.00103,29.818,-1813.430728992,-1824.5985066651,-1834.673791169,-1691.1612278511
gdb_7670,CC1(C)CC2OCC12,3.54378,1.7819,1.61497,1.7852,74.04,-0.2381,0.0772,0.3153,910.8449,0.176938,-348.97548,-348.967645,-348.966701,-349.007432,30.654,-1870.1154994891,-1882.9744139171,-1894.236945449,-1736.6669255131
gdb_78761,CC12OC3(C)C1C2C3O,2.92807,1.55784,1.20607,0.5409,75.28,-0.2211,0.0682,0.2893,1080.657,0.157078,-422.968821,-422.96019,-422.959246,-423.001307,33.793,-1825.7556332611,-1837.226497781,-1847.895405799,-1696.6299687861
gdb_40368,C1CC1C12CC1C1NC21,3.42928,1.28685,1.16282,1.5901,82.57,-0.2001,0.0784,0.2785,1139.8331,0.171715,-365.906312,-365.898633,-365.897689,-365.938554,31.392,-1910.9355874481,-1923.8930207891,-1935.154924812,-1775.1752703161
gdb_111529,COC1C2OC3(CC3)C12,2.87622,1.42818,1.15799,2.4987,76.09,-0.2241,0.0707,0.2948,1124.5526,0.157516,-422.942893,-422.934442,-422.933498,-422.97606,32.15,-1809.4855799091,-1821.0693960491,-1831.738304067,-1680.787249063
gdb_52433,C#CCOCCCC=O,8.82165,0.43282,0.42081,2.8114,80.9,-0.2538,-0.0238,0.23,2455.655,0.154724,-422.98492,-422.974185,-422.973241,-423.022793,36.008,-1835.857900652,-1846.0084862361,-1856.677394254,-1710.1126271601
gdb_80303,CC1N2CC(=O)CC12C,2.38834,1.51602,1.24978,2.2316,78.64,-0.2236,-0.0218,0.2019,1111.3793,0.169943,-403.160667,-403.151859,-403.150915,-403.193819,33.942,-1933.86978638,-1946.118134551,-1957.380038574,-1798.424478766
gdb_109974,CCC1C(C)OC1C#N,1.85543,1.52955,1.07432,4.2114,78.6,-0.2747,0.004,0.2787,1231.9563,0.169801,-403.151868,-403.142172,-403.141228,-403.187105,34.902,-1928.348334689,-1940.0394548681,-1951.301358891,-1794.21138334
gdb_44972,O=C1OC2COCC1O2,2.707,1.86287,1.65173,3.4241,59.62,-0.2624,-0.0006,0.2618,862.2905,0.115093,-494.933621,-494.92721,-494.926266,-494.964399,25.292,-1531.0008507631,-1540.3093192691,-1548.6062432671,-1427.033277116
gdb_34631,N#CC1=CCCC11CN1,2.38013,1.69024,1.08208,3.6236,81.86,-0.2447,-0.0469,0.1977,1101.2166,0.137739,-380.879211,-380.871272,-380.870327,-380.91223,29.82,-1745.667914609,-1755.795909869,-1765.278198368,-1630.1435077091
gdb_107527,OCC12CC1CC2C#C,1.99578,1.60603,1.09226,1.7528,81.28,-0.2501,0.0472,0.2973,1169.5809,0.158045,-385.821637,-385.812595,-385.811651,-385.855577,34.261,-1870.0722013681,-1881.285787198,-1891.954695216,-1742.114958651
gdb_115626,CCC1OCC11OC1C,2.54533,1.1878,0.96565,1.8199,79.27,-0.2493,0.0762,0.3255,1334.5593,0.180223,-424.197246,-424.187554,-424.18661,-424.232097,35.342,-1968.7517566721,-1981.333939631,-1993.188839659,-1827.73918921
gdb_76929,CN1C(C=O)C(O)C1=N,1.99235,1.7907,1.16717,2.8424,71.53,-0.231,-0.0343,0.1967,1085.4432,0.133877,-455.134695,-455.125126,-455.124182,-455.169613,33.18,-1632.6347184391,-1641.738619011,-1651.2215350191,-1517.789903786
gdb_119888,CCOC1=NCCNC1,4.23244,0.8963,0.76843,0.4956,81.73,-0.2105,0.034,0.2445,1536.3642,0.184372,-420.41968,-420.410568,-420.409624,-420.454011,33.78,-1947.4559837391,-1960.401494409,-1972.256394437,-1805.756921431
gdb_119771,CCCC1=CC(C)OC1,4.78253,0.72277,0.66828,1.7395,90.17,-0.2243,0.0234,0.2477,1793.6048,0.204781,-388.310106,-388.299951,-388.299007,-388.346133,36.789,-2175.9056552611,-2189.9750345501,-2203.015926588,-2022.5161002831
gdb_117502,CCNC(C#N)C#CC,2.32433,0.82115,0.63515,3.3142,86.34,-0.2493,0.0121,0.2615,1803.3879,0.157012,-382.047345,-382.03633,-382.035386,-382.085604,37.016,-1850.830892901,-1860.8057759651,-1871.474683983,-1725.223671389
gdb_96555,CC1COCOCC1O,2.2012,1.55788,1.17013,2.7839,74.18,-0.2481,0.0536,0.3017,1147.2338,0.183223,-461.355718,-461.346651,-461.345707,-461.389328,34.465,-1931.5185101571,-1944.492258732,-1956.34715876,-1789.4711803541
gdb_101863,CC(CO)OCCC#C,4.17662,0.62541,0.57962,1.646,81.98,-0.2595,0.05,0.3095,1923.6304,0.179051,-424.184242,-424.173243,-424.172298,-424.22174,38.821,-1960.591629636,-1972.3536583321,-1984.207930851,-1821.240078497
gdb_132697,c1c(c(cnc1F)F)O,3.26857,1.31564,0.93806,2.7462,59.71,-0.2559,-0.0295,0.2263,1081.1559,0.07741,-521.934169,-521.927379,-521.926435,-521.965487,26.046,-1326.2967473101,-1332.701731673,-1339.219667656,-1242.8468354361
gdb_51759,O=CCN1CCC1C#N,2.98591,0.94182,0.76083,3.4419,74.78,-0.2548,-0.0394,0.2154,1439.3719,0.134694,-417.996847,-417.987885,-417.98694,-418.031854,31.237,-1682.80971057,-1692.295136614,-1701.777425113,-1568.27676789
gdb_102632,C(C(CO)NC(=O)N)O,2.47843,1.04667,0.92682,1.311,68.73,-0.2407,0.0556,0.2962,1342.9311,0.1593,-493.513759,-493.503628,-493.502684,-493.549191,36.806,-1733.482317338,-1744.010035831,-1754.678943849,-1605.333056867
gdb_33350,N#CC#CC1CN=CO1,5.76857,0.72301,0.69476,3.7676,77.47,-0.278,-0.0623,0.2157,1527.8048,0.090393,-415.599086,-415.591335,-415.590391,-415.63272,26.906,-1433.896343049,-1440.5874715161,-1447.698403504,-1345.243754056
gdb_26847,Cc1ccc(=O)[nH]c1C,2.9224,1.37735,0.94717,4.7518,84.68,-0.2038,-0.0333,0.1704,1223.0035,0.148302,-402.036872,-402.028003,-402.027059,-402.071387,32.351,-1856.5299296391,-1866.9628942731,-1877.038806286,-1735.3108785641
gdb_96363,CC1CCOCC11CN1,2.28118,1.66266,1.11083,2.4614,81.52,-0.2373,0.0709,0.3082,1161.8752,0.196354,-404.332888,-404.324461,-404.323517,-404.365527,33.661,-2041.5973939551,-2055.861928543,-2068.309824576,-1892.459212452
gdb_64727,OC1(CC#N)CN2CC12,4.05322,1.09565,1.04198,2.3232,71.91,-0.2505,0.0149,0.2654,1166.5911,0.135631,-417.970298,-417.962013,-417.961068,-418.00334,31.326,-1666.1499741291,-1676.0602237661,-1685.542512265,-1550.383976264
gdb_133207,CC1=NOC(=N)N=C1F,3.13748,1.46718,1.00592,3.8283,66.1,-0.2626,-0.0947,0.1679,1079.3933,0.087587,-494.013912,-494.006249,-494.005305,-494.046733,27.867,-1312.02091756,-1318.766011801,-1325.876943789,-1222.38125691
gdb_89148,CC1CC2(C)C(C)CC12,2.23886,1.39279,1.15158,0.1491,92.58,-0.2524,0.0818,0.3342,1270.3264,0.228454,-352.346717,-352.336978,-352.336034,-352.38057,38.336,-2335.2126201091,-2351.3207761391,-2365.547660187,-2167.343922465
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_42831,O=C1C2CC3CC3C1O2,2.54181,1.85371,1.64779,2.3979,70.39,-0.2514,-0.0214,0.2301,903.4396,0.137881,-421.812442,-421.805687,-421.804743,-421.843406,27.481,-1727.969023264,-1738.8399891801,-1748.322905188,-1611.259251863
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_38835,C1C2CC3CC(CO3)N12,2.58121,1.99564,1.70486,0.7411,76.67,-0.2201,0.0854,0.3055,909.2923,0.175525,-403.130737,-403.124145,-403.123201,-403.161292,28.211,-1915.0884420101,-1928.7273501251,-1939.989254148,-1778.0134935231
gdb_107594,COC12CC1CNC2=O,2.64348,1.65388,1.17646,3.2875,72.46,-0.2303,0.0269,0.2571,1069.3543,0.148399,-439.103426,-439.095053,-439.094109,-439.136292,31.493,-1761.6173108621,-1772.3608924511,-1782.436804464,-1639.1074737741
gdb_101994,OCC(C=O)C#CC#C,3.29337,0.7139,0.60414,2.4682,86.16,-0.2469,-0.0457,0.2012,1735.756,0.108546,-420.569232,-420.559254,-420.558309,-420.60525,34.364,-1575.6951792881,-1582.766578209,-1591.062874698,-1475.527800145
gdb_114355,CC1OC2C(CO)NC12,2.75119,1.24841,1.16462,3.1276,74.62,-0.2355,0.0614,0.2969,1170.9273,0.171531,-440.233761,-440.225158,-440.224214,-440.267245,32.93,-1843.0610764631,-1855.4374364701,-1866.699340493,-1707.5680781651
gdb_74156,C1CC12CC(=O)C=C2N,2.84915,1.41704,1.03014,5.916,82.31,-0.2145,-0.0104,0.204,1152.3247,0.148591,-401.985333,-401.97714,-401.976196,-402.017947,32.346,-1824.188743288,-1835.0459040061,-1845.121816019,-1701.776797604
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_116943,CCCC#CCC(=O)N,4.77651,0.53509,0.49164,3.0778,85.81,-0.2382,0.0299,0.2681,2252.723,0.168248,-403.165066,-403.153736,-403.152792,-403.206007,38.319,-1936.6301984711,-1947.2959689441,-1958.557872967,-1806.0725584581
gdb_59614,CC(C)N1CCC(=O)C1,3.38257,1.03011,0.82628,2.8628,83.41,-0.2218,-0.0158,0.206,1427.685,0.193479,-404.374208,-404.364767,-404.363823,-404.408548,35.705,-2067.526065835,-2081.154306297,-2093.60220233,-1919.455277141
gdb_75622,CC1C(=O)C(O)C11CO1,2.05935,1.76203,1.09754,1.6548,68.53,-0.2476,-0.0401,0.2076,1104.5611,0.132781,-458.93783,-458.928606,-458.927661,-458.971954,33.049,-1669.9752689931,-1679.296287679,-1688.778576178,-1554.9924023601
gdb_17906,O=C1C2CCC1OC2,2.90133,2.35547,2.17061,2.5603,63.17,-0.2286,-0.0221,0.2065,743.0305,0.133041,-383.757604,-383.751301,-383.750357,-383.788012,24.627,-1597.4057356701,-1607.671155401,-1616.561702913,-1489.4741876701
gdb_92593,CC1CC2CCOC12C,2.10157,1.63477,1.48319,1.2802,84.47,-0.2373,0.0778,0.3151,1101.0519,0.206369,-388.303551,-388.29464,-388.293696,-388.336611,35.128,-2171.7923337661,-2186.6423342511,-2199.683226289,-2016.5409595851
gdb_31895,CNc1cnc([nH]1)C#N,6.29527,0.88762,0.78259,7.3278,80.79,-0.2115,-0.0277,0.1839,1386.4146,0.114637,-413.030816,-413.022509,-413.021565,-413.064017,29.936,-1543.593073866,-1551.711785308,-1560.008709306,-1440.937621538
gdb_76622,CC1(CO1)C1C(O)C1O,2.4576,1.52548,1.22742,3.0327,70.74,-0.2368,0.0702,0.307,1086.1693,0.157754,-460.118897,-460.1101,-460.109156,-460.152186,34.107,-1783.2538211821,-1794.6198916991,-1805.288799717,-1654.376022762
gdb_108600,CC1=C(CCC1=O)CO,2.68256,1.30377,0.89671,5.0284,80.98,-0.2314,-0.0328,0.1986,1278.2379,0.157842,-423.070492,-423.060761,-423.059816,-423.10626,34.236,-1889.5551008001,-1900.33570542,-1911.0039859291,-1762.4889208631
gdb_17670,CC1(CC1O)N1CC1,3.85278,1.50996,1.31309,0.909,71.67,-0.2178,0.0774,0.2952,997.9099,0.163933,-365.007055,-364.99858,-364.997635,-365.039596,32.342,-1741.32492482,-1752.893053235,-1763.561961253,-1614.6233276121
gdb_36795,C#CCOCCN1CC1,4.75066,0.61089,0.58398,1.0267,82.28,-0.2349,0.0328,0.2676,1921.7183,0.168569,-403.061078,-403.051104,-403.05016,-403.097586,35.359,-1871.3767925791,-1882.893465256,-1894.155369279,-1738.037405169
gdb_22841,C1COC=NCC1=NO,3.29529,1.20417,0.93161,1.7584,73.28,-0.2404,0.0051,0.2454,1210.8271,0.136715,-455.10453,-455.096254,-455.09531,-455.137977,30.68,-1613.7059094541,-1623.621179163,-1633.104095171,-1497.938029062
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_1666,COC(=O)C(C)N,4.81876,1.79181,1.50749,2.0557,57.51,-0.2358,0.0132,0.2491,856.831,0.135627,-362.941781,-362.933249,-362.932304,-362.974805,29.208,-1467.879720453,-1476.745167605,-1485.635715117,-1363.723266597
gdb_66795,CC12C3C4C1C1C2C3N41,3.38072,1.95034,1.95023,1.995,76.79,-0.2067,0.047,0.2537,829.2818,0.149605,-364.685406,-364.679346,-364.678402,-364.715401,26.115,-1772.6577042081,-1784.8539691321,-1794.929881145,-1648.8583361251
gdb_59656,CC(C)C1COC1(C)C,2.43694,1.11326,1.09908,1.7101,88.18,-0.2372,0.0769,0.3141,1356.0104,0.226627,-389.48734,-389.476588,-389.475644,-389.522822,40.561,-2286.7789654531,-2302.2508273571,-2316.477711405,-2119.6764562981
gdb_7114,CCNC(=O)OC=N,6.5033,0.91641,0.8582,2.3305,66.04,-0.2661,0.0056,0.2717,1344.4066,0.129754,-417.107069,-417.098068,-417.097124,-417.142448,30.347,-1519.1472057531,-1527.718351184,-1536.608898696,-1413.718791154
gdb_7401,CC(=O)C(=O)C(=N)N,3.3114,1.5662,1.33058,4.2108,60.7,-0.2373,-0.0685,0.1688,952.4436,0.10439,-415.890828,-415.881829,-415.880885,-415.925151,30.775,-1383.7966519981,-1390.591946959,-1398.296502461,-1291.0765496671
gdb_80742,OC1C2CC(NC12)C#N,4.11295,1.13693,1.11655,1.5517,71.55,-0.2427,0.0181,0.2607,1112.6931,0.138232,-417.996576,-417.988907,-417.987963,-418.028928,29.739,-1682.639655631,-1692.9364508121,-1702.41936682,-1566.440676556
gdb_67254,OC12C3NC1C1(CN1)C23,3.13094,1.55997,1.30545,1.7401,72.12,-0.2187,0.0712,0.29,994.6418,0.137254,-417.890076,-417.882908,-417.881964,-417.921353,29.238,-1615.8099471311,-1626.4211243211,-1635.904040329,-1498.936395881
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_7038,CC#CC(=O)C#CC,3.47371,0.9367,0.7446,4.1354,81.15,-0.2536,-0.0667,0.1869,1495.2295,0.103485,-345.370657,-345.360894,-345.35995,-345.410429,30.72,-1491.611483324,-1497.929243936,-1505.633799438,-1403.1829150441
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_117008,CCCC(=O)C#CCO,4.9745,0.5204,0.47664,4.5183,84.72,-0.2555,-0.0458,0.2096,2285.2497,0.155311,-423.009304,-422.998148,-422.997204,-423.048412,37.07,-1851.1590801081,-1861.045484403,-1871.7143924211,-1726.188780231
gdb_7551,CN1CC1(C)CCO,3.47941,1.12035,1.08253,1.7685,75.23,-0.2228,0.0809,0.3037,1226.8565,0.186812,-366.229174,-366.219461,-366.218517,-366.263543,35.364,-1880.363976477,-1892.9323542381,-1904.787881775,-1741.438503949
gdb_5102,Cc1c[nH]c(=O)n1C,3.39132,2.1029,1.31949,3.7868,67.28,-0.1845,0.0461,0.2306,904.5677,0.131122,-379.99001,-379.981892,-379.980948,-380.022261,29.338,-1582.367482485,-1591.493345872,-1600.383893384,-1475.232243406
gdb_28009,c1c(c(cn1C=O)O)O,3.76587,1.11823,0.86221,2.3174,69.98,-0.2145,-0.0261,0.1884,1226.7988,0.100621,-473.866783,-473.858613,-473.857669,-473.899402,30.325,-1477.13108564,-1484.447213071,-1492.151141064,-1380.952153701
gdb_113194,CCC1CC1(C)C(C)O,2.95028,0.86991,0.84666,1.4114,89.51,-0.2545,0.0715,0.326,1585.4761,0.226364,-389.488719,-389.477428,-389.476483,-389.524872,42.01,-2287.6443003641,-2302.7779349171,-2317.004191456,-2120.9628497481
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_85432,CC1OC(=O)OC1(C)C,2.28873,1.57494,1.23887,5.3671,71.0,-0.2833,0.0475,0.3308,1102.5548,0.157969,-460.236802,-460.227869,-460.226924,-460.270098,33.867,-1857.2402698271,-1868.5209991201,-1879.1892796291,-1728.36686397
gdb_38105,C1C2C=CC11NC1C=C2,2.6034,2.24211,1.65246,1.6195,80.35,-0.2072,0.005,0.2123,871.5713,0.151236,-364.757139,-364.750835,-364.749891,-364.787197,27.646,-1817.670807305,-1829.7139600331,-1839.789872046,-1693.9109722891
gdb_78306,CC1C2N1C1CC2(C)C1,2.98704,1.42688,1.20064,1.4479,86.35,-0.2232,0.0926,0.3158,1153.8819,0.195474,-367.17007,-367.161974,-367.16103,-367.202005,33.356,-2076.103486356,-2090.576353932,-2103.024249965,-1926.779562189
gdb_61085,CN(C=NCC#C)C=O,3.5804,0.8015,0.66022,2.4581,81.53,-0.2501,-0.0146,0.2355,1620.8491,0.133616,-417.998572,-417.988717,-417.987773,-418.034062,34.262,-1683.8921635951,-1692.817224102,-1702.30014011,-1569.662307762
gdb_76653,CC1C(C)C1CC(N)=O,2.77565,0.97761,0.84967,3.8747,82.6,-0.2339,0.039,0.2728,1454.7657,0.192703,-404.378144,-404.367366,-404.366421,-404.414817,38.831,-2069.9959412591,-2082.7852021881,-2095.232470712,-1923.3891310621
gdb_36582,C#CCCC1(CC1)C#N,2.95402,0.91058,0.76269,3.8903,82.8,-0.2675,0.0278,0.2954,1490.2277,0.146086,-364.785474,-364.776059,-364.775115,-364.820275,34.432,-1835.4512748201,-1845.5422470491,-1855.618159062,-1714.6677149911
gdb_88809,CN1CC1C1NCC1=O,2.87293,1.26544,1.06025,2.5406,76.46,-0.2232,-0.0324,0.1908,1193.7228,0.158641,-419.15699,-419.148198,-419.147254,-419.190885,32.612,-1782.958264443,-1794.327472505,-1804.996380523,-1654.356569983
gdb_107774,COC12CC3C(C13)C2=O,2.70915,1.75432,1.31209,2.8376,71.9,-0.2216,0.0045,0.2262,993.204,0.135234,-421.780863,-421.773013,-421.772069,-421.813315,29.836,-1708.1529165531,-1718.3367601141,-1727.819676122,-1592.3768785441
gdb_44525,O=C1CC2C3CN3C2=C1,4.47033,1.29953,1.15214,3.6568,76.2,-0.2391,-0.0422,0.1969,1042.6799,0.125968,-400.708549,-400.701843,-400.700899,-400.73964,26.925,-1650.8469121461,-1660.8600732591,-1669.749993262,-1540.8502320271
gdb_115550,COC1CCC1(O)C#C,2.02265,1.54475,1.1355,1.7552,78.5,-0.2384,0.0311,0.2695,1168.2325,0.156014,-422.964182,-422.954378,-422.953434,-422.998661,36.26,-1822.8446190101,-1833.5794154731,-1844.248323491,-1694.9695799721
gdb_52723,CC#CC(O)CCC#N,3.67599,0.60611,0.5389,4.7216,82.58,-0.2642,0.0239,0.2881,1996.2756,0.144912,-401.940585,-401.929794,-401.928849,-401.9789,36.316,-1796.1089705561,-1805.3358628921,-1815.411147396,-1677.274453681
gdb_110876,CCC1C2CC(C)CC12,2.54396,1.12646,1.01169,0.1825,92.08,-0.2534,0.0769,0.3303,1385.1052,0.230248,-352.366055,-352.356578,-352.355633,-352.400533,36.936,-2347.3473891511,-2363.6199525391,-2377.846209078,-2179.8708846321
gdb_6613,CC1(O)CC2(CO2)C1,4.36362,1.43541,1.33393,1.3194,68.2,-0.2549,0.0683,0.3232,980.9146,0.151568,-384.909549,-384.901437,-384.900493,-384.941854,31.335,-1692.4099707611,-1703.317332199,-1713.393871721,-1572.297845562
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_116369,COC1CCCC=CC1,2.9523,1.10984,0.86901,0.8363,87.9,-0.2329,0.02,0.2529,1406.6752,0.20685,-388.29594,-388.286611,-388.285667,-388.330236,35.356,-2167.016362767,-2181.6040644901,-2194.644956528,-2012.5405897101
gdb_49804,O=CC1C=CCOC1=O,2.50602,1.5707,1.02396,3.6859,67.92,-0.2592,-0.0352,0.2241,1102.3776,0.111905,-457.806551,-457.798523,-457.797579,-457.840466,28.472,-1587.9391348961,-1596.2335488581,-1604.530472856,-1486.1960806541
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_85393,CN1CC(=N)OC(=O)C1,2.03279,1.77031,0.98054,3.3684,71.91,-0.2447,-0.0199,0.2248,1170.0699,0.136334,-455.178175,-455.169954,-455.16901,-455.211324,30.453,-1659.918809759,-1669.868592463,-1679.351508471,-1543.963931685
gdb_14639,CC#CCC#CC=O,7.19463,0.63365,0.58657,4.0855,77.36,-0.2616,-0.0607,0.2009,1798.4375,0.103611,-345.355166,-345.345592,-345.344647,-345.392806,30.231,-1481.890741405,-1488.3271012181,-1496.031029211,-1392.1243239371
gdb_23117,CN=C1C(=NO)CCO1,1.96113,1.74936,0.95004,2.278,77.53,-0.2405,-0.0395,0.201,1210.8802,0.135369,-455.111166,-455.102221,-455.101276,-455.145874,31.762,-1617.8700591781,-1627.365525366,-1636.847813865,-1502.893467635
gdb_119804,OCCC1=CC2OC2C1,5.33988,0.78021,0.73238,2.9941,77.32,-0.2373,0.0036,0.2409,1538.1143,0.159043,-423.008317,-422.99965,-422.998706,-423.042442,32.163,-1850.539728725,-1861.988002921,-1872.6569109391,-1722.442551501
gdb_38218,C1C2CC11CC=CCC21,3.03996,1.69942,1.348,0.0896,87.32,-0.2387,0.0319,0.2706,1021.5839,0.186258,-349.918001,-349.911128,-349.910184,-349.948902,29.602,-2066.874711493,-2081.2270973411,-2093.081997369,-1923.895530825
gdb_64467,CC1(CCOCC=C1)C,2.53718,1.33084,1.112,1.194,88.14,-0.2397,0.024,0.2636,1235.8234,0.206124,-388.295473,-388.286235,-388.285291,-388.329027,36.278,-2166.7233160641,-2181.368121106,-2194.409013144,-2011.7819313291
gdb_102427,COC(CO)C#CC#N,2.98254,0.76348,0.6536,6.2257,80.54,-0.2757,-0.0493,0.2264,1669.4464,0.12209,-437.846521,-437.836594,-437.835649,-437.882579,33.76,-1600.7497311311,-1608.741058246,-1617.63035074,-1493.613864543
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_67201,CC12C3CN1C(C#N)C23,2.9451,1.52575,1.25556,4.8331,76.48,-0.2494,0.0176,0.267,1031.8554,0.136678,-380.810512,-380.802879,-380.801934,-380.842565,29.424,-1702.5586738181,-1712.8786868321,-1722.360975331,-1586.428093224
gdb_13262,CC#CCC1CCC1,5.82645,0.85511,0.77906,0.1819,84.1,-0.2389,0.062,0.3009,1511.8672,0.176301,-311.841017,-311.831754,-311.830809,-311.876964,32.475,-1922.4146095851,-1934.37806867,-1945.639972693,-1791.728957736
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_112569,CCC1CC(C)(C)C=C1,3.47893,0.90289,0.8735,0.141,95.19,-0.235,0.027,0.262,1538.1851,0.228233,-352.384482,-352.374305,-352.373361,-352.419318,39.231,-2358.910497494,-2374.7438045821,-2388.97068863,-2191.658641197
gdb_94497,OC1CCC1C#CC#N,3.42931,0.83975,0.7488,4.8585,84.19,-0.2737,-0.045,0.2287,1490.8338,0.12426,-400.725167,-400.716511,-400.715566,-400.759239,31.471,-1661.2748567081,-1670.0643752711,-1678.953667765,-1553.1487809181
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_67178,NC12C3NC1C(=O)OC23,3.06505,1.56951,1.50438,3.505,64.75,-0.2366,-0.0032,0.2334,920.1044,0.115272,-453.921634,-453.914911,-453.913966,-453.952583,27.025,-1499.279643304,-1508.392329002,-1516.688625491,-1395.315207202
gdb_82692,OC1C2CN3C2C13C#N,2.88603,1.62684,1.25822,4.3959,70.36,-0.2685,0.0064,0.2748,979.9009,0.113505,-416.746299,-416.739048,-416.738104,-416.777932,27.949,-1525.9312055521,-1534.713194007,-1543.010118005,-1422.652009278
gdb_54526,NC(=O)C12CC1CCC2,3.1023,1.32956,1.08407,3.4482,79.03,-0.2402,0.0324,0.2726,1163.8638,0.173291,-403.195829,-403.187473,-403.186528,-403.228642,32.957,-1955.934257838,-1968.466240077,-1979.727516591,-1820.276224673
gdb_99476,CCC(=O)C(OC)C#C,1.81172,1.28531,0.9631,1.5023,78.63,-0.2383,-0.0293,0.209,1349.9739,0.154249,-422.994235,-422.983311,-422.982367,-423.031566,37.536,-1841.7031469871,-1851.73513337,-1862.404041388,-1715.617763617
gdb_76999,CN1C(C=CC1=O)C#C,2.8598,1.42769,1.05871,3.6883,77.4,-0.2442,-0.0341,0.21,1116.7967,0.123626,-400.7554,-400.746836,-400.745891,-400.788781,31.32,-1680.246336305,-1689.093585696,-1697.98287819,-1571.686651796
gdb_59992,CC(C)CC(O)C1CN1,3.16094,0.76458,0.73727,1.6639,85.94,-0.245,0.0687,0.3136,1708.777,0.215757,-405.525819,-405.514884,-405.513939,-405.562674,39.923,-2162.3207129201,-2176.7885604241,-2190.421820958,-2002.4571475891
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_121800,CCCCC(C)(C)C#N,3.13515,0.7066,0.66982,4.1343,90.4,-0.3073,0.0445,0.3519,1831.7675,0.215359,-368.44821,-368.436861,-368.435917,-368.484938,41.035,-2250.2962197021,-2264.5049059891,-2278.138794032,-2090.6089844001
gdb_21946,c1c(cn[nH]1)CCO,6.75459,1.01237,0.9416,2.2791,66.32,-0.2358,0.0238,0.2596,1197.2513,0.132446,-379.93514,-379.92734,-379.926396,-379.968347,27.722,-1547.936063655,-1557.2614749041,-1566.152022416,-1441.4007231801
gdb_93581,CC1COC(=N1)C1CO1,4.53239,0.99396,0.90806,2.0751,74.9,-0.2474,0.0044,0.2518,1323.8705,0.147803,-439.080991,-439.072506,-439.071562,-439.115127,30.572,-1747.539146447,-1758.212447028,-1768.288359041,-1625.826245789
gdb_75135,CC1(O)CN=C(N)C1=O,2.60309,1.50291,1.19335,1.159,70.83,-0.2428,-0.0643,0.1785,1075.7746,0.135448,-455.183408,-455.17443,-455.173485,-455.216918,33.829,-1663.202564356,-1672.677322747,-1682.159611246,-1547.474217031
gdb_43033,O=C1C2CC3N2C13C#N,2.94733,1.68935,1.22768,5.4988,68.4,-0.2762,-0.0437,0.2326,958.0058,0.09005,-415.570664,-415.563874,-415.56293,-415.602035,25.608,-1416.0612822511,-1423.3554468671,-1430.466378855,-1325.9886403911
gdb_133613,C1COC(O1)C(F)(F)F,2.93378,1.40176,1.26552,2.2702,49.89,-0.2785,0.0784,0.3569,983.1363,0.097881,-605.325892,-605.317931,-605.316987,-605.360269,27.556,-1350.456471319,-1357.9031206221,-1365.6070486151,-1255.43843103
gdb_49731,O=CC1C2CCCCC12,2.30159,1.51659,1.46111,2.4796,82.65,-0.2427,-0.022,0.2206,1069.1362,0.185017,-387.107512,-387.099325,-387.098381,-387.14018,31.904,-2049.118716829,-2062.6459283421,-2074.50082837,-1906.9923208921
gdb_25340,N=C1OC=CC(C=O)=C1,3.89722,1.16023,0.89406,1.5523,78.07,-0.2318,-0.0925,0.1393,1197.5065,0.101645,-436.728833,-436.721479,-436.720535,-436.761003,27.36,-1527.2420718531,-1535.070874137,-1542.77480213,-1431.0374120451
gdb_37115,C1C=CC23NC12C1OC31,3.14633,1.82957,1.79351,1.0028,70.97,-0.2386,0.0098,0.2484,842.1566,0.1262,-400.661562,-400.655304,-400.65436,-400.691825,26.221,-1621.362146763,-1631.6564319081,-1640.546351911,-1510.845889192
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_55160,NC(=O)C1CC2OC2C1,2.9195,1.41042,1.25689,4.3823,70.6,-0.2427,0.034,0.2767,1057.4064,0.148644,-439.114463,-439.106188,-439.105244,-439.147838,31.265,-1768.543127695,-1779.348205166,-1789.424117179,-1646.352692688
gdb_121182,CCCC1OCC1C#N,2.43716,1.02404,0.78609,2.8285,79.85,-0.2671,0.0172,0.2844,1497.1848,0.170342,-403.151229,-403.141553,-403.140609,-403.187159,34.051,-1927.9473564381,-1939.651026797,-1950.91293082,-1794.245268826
gdb_40828,C1COCCC1N2CC2,3.74577,1.04231,0.87307,1.9196,82.91,-0.2344,0.0846,0.319,1366.8183,0.196354,-404.325917,-404.317644,-404.3167,-404.358808,32.578,-2037.223028716,-2051.58419969,-2064.032095723,-1888.242979481
gdb_106751,CNC12CC1(C)OC2=O,2.11323,1.62278,1.11092,5.1479,72.82,-0.2305,0.0087,0.2392,1152.3963,0.145596,-439.074473,-439.065182,-439.064238,-439.109325,33.737,-1743.4490427851,-1753.616571112,-1763.692483125,-1622.185438571
gdb_98447,CC1(CCC1)C(=O)OC,3.04257,1.10323,1.03437,1.7018,79.21,-0.2611,0.0176,0.2787,1297.9244,0.181142,-424.256026,-424.246081,-424.245137,-424.291708,35.728,-2005.6367356921,-2018.060158874,-2029.915058902,-1865.145628209
gdb_31121,Cc1c[nH]c(c1CO)N,2.1327,1.59894,0.95305,2.5703,80.05,-0.1699,0.0531,0.2229,1232.4108,0.160164,-419.23999,-419.230456,-419.229512,-419.273929,35.701,-1835.041511443,-1845.945107827,-1856.614015845,-1706.467427379
gdb_40869,C1CC2(O1)C1C3OC2C13,4.05517,1.4881,1.36431,0.8674,70.44,-0.2214,0.0724,0.2938,964.8888,0.136423,-421.729672,-421.722869,-421.721925,-421.761044,27.158,-1676.0301033341,-1686.870948818,-1696.353864826,-1559.5763556051
gdb_113013,OCC1OC(C=O)C1O,2.08329,1.49551,1.20156,4.8051,64.6,-0.2495,-0.0337,0.2158,1099.016,0.133622,-496.069046,-496.0598,-496.058856,-496.103713,32.746,-1615.6386371741,-1624.945223153,-1634.428139161,-1500.7404842561
gdb_52650,CC#CC(C)C(C)(C)O,2.52565,0.95665,0.8312,1.2402,90.77,-0.2396,0.0549,0.2945,1554.0482,0.200983,-388.278705,-388.26671,-388.265765,-388.316541,42.892,-2156.2012451521,-2169.1160078811,-2182.15627241,-2003.946853955
gdb_21711,c1nc(no1)N=CN,8.39175,1.20328,1.06563,3.325,61.76,-0.237,-0.0226,0.2144,1020.5852,0.085339,-410.846057,-410.839151,-410.838206,-410.877504,24.235,-1195.169956634,-1201.500894935,-1208.018830918,-1113.655910025
gdb_44660,N=C1OC2C=CC3C2C13,3.09078,1.84321,1.61529,3.1063,73.18,-0.2379,-0.011,0.2269,872.8523,0.127761,-400.755475,-400.749329,-400.748384,-400.785859,25.716,-1680.29339948,-1690.657965633,-1699.547258127,-1569.853070498
gdb_74399,CC1=CC2(C)CC1(C)C2,2.66764,1.47677,1.1346,0.2964,91.77,-0.2095,0.026,0.2355,1206.3621,0.204639,-351.146112,-351.136817,-351.135873,-351.179133,37.028,-2209.6737970781,-2224.2834616161,-2237.324353654,-2054.653973718
gdb_26169,CN(C)c1c([nH]cn1)N,2.59012,1.36902,1.09349,2.9282,79.21,-0.1908,0.0423,0.233,1185.3762,0.160714,-415.406655,-415.397383,-415.396439,-415.44077,34.281,-1778.750189089,-1789.817565322,-1800.48647334,-1649.926356443
gdb_109483,CCN1C(=N)COC1=O,2.12217,1.80274,1.05823,2.8939,71.08,-0.2582,-0.0057,0.2524,1124.3735,0.137176,-455.215838,-455.207322,-455.206378,-455.249952,30.58,-1683.552681226,-1693.317348775,-1702.800264783,-1568.203349337
gdb_6080,CC(C)C#CC(=O)N,4.63747,0.81849,0.81391,3.9521,75.95,-0.2487,-0.015,0.2337,1483.0026,0.139939,-363.877767,-363.867765,-363.866821,-363.915418,33.811,-1660.5381611421,-1669.3709778261,-1678.854521343,-1550.4140966961
gdb_103636,CCC1(C)OC(C)C1O,2.18594,1.23569,1.18529,0.4516,81.42,-0.2453,0.0552,0.3005,1272.3828,0.203023,-425.424292,-425.413659,-425.412715,-425.459741,39.582,-2110.8825451721,-2124.65134765,-2137.692239688,-1956.87426632
gdb_113725,CCC1NC1C(C)C#N,2.57459,1.10295,0.86931,4.8806,83.36,-0.2587,0.0396,0.2983,1421.3916,0.181897,-383.266258,-383.256091,-383.255147,-383.302183,36.517,-1987.858150704,-2000.1422668881,-2011.997166916,-1847.415361414
gdb_90149,CC1CC23CC12COC3,3.31002,1.4076,1.26534,1.5485,81.43,-0.2304,0.0794,0.3099,1093.5977,0.184315,-387.058616,-387.050764,-387.04982,-387.09046,31.788,-2018.436036765,-2032.1734637931,-2044.028363821,-1875.7925734121
gdb_104081,CCC1(O)CC=CC1=O,2.33819,1.52823,1.2957,2.925,76.91,-0.2427,-0.0549,0.1878,1088.6471,0.15867,-423.066711,-423.057858,-423.056914,-423.100061,33.691,-1887.1824892711,-1898.514046793,-1909.182954811,-1758.598992572
gdb_124845,CC1(Cn2c1ncn2)C,3.42634,1.35944,1.24435,3.7815,77.38,-0.2518,0.0217,0.2736,1078.7048,0.14918,-398.124357,-398.116257,-398.115313,-398.157131,30.291,-1750.552444665,-1761.4673362111,-1771.543248224,-1627.880710255
gdb_35789,N#CC1CCC2CC2O1,3.67425,1.19736,0.99748,4.9434,76.03,-0.2638,0.0185,0.2822,1183.7591,0.149308,-401.948696,-401.940929,-401.939985,-401.981093,30.04,-1801.198696055,-1812.323175607,-1822.39908762,-1678.650580918
gdb_13995,C#CC1CC11CCO1,4.26265,1.49781,1.29166,1.4544,71.89,-0.2253,0.0461,0.2714,964.6261,0.129094,-346.534115,-346.526457,-346.525513,-346.566185,28.797,-1593.840229532,-1603.2560020771,-1612.146549589,-1487.2076251621
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_110392,CCN1C2C3C(O)C2C13,5.60123,0.95144,0.93896,2.1807,79.98,-0.2095,0.0753,0.2848,1327.7266,0.170275,-403.043059,-403.034727,-403.033783,-403.07594,32.426,-1860.0697079081,-1872.616750363,-1883.878654386,-1724.454345355
gdb_122840,CCOCCC(=O)NC,6.78389,0.51101,0.48726,2.6474,82.28,-0.2426,0.0348,0.2774,2306.6491,0.191662,-441.516061,-441.504487,-441.503543,-441.555264,38.688,-2019.8642472491,-2032.1533835051,-2044.601279538,-1874.5890111501
gdb_122236,CCCCC1(CC1)C#N,2.73321,0.81871,0.6991,4.0655,87.43,-0.2822,0.0377,0.3199,1713.1403,0.193331,-367.229825,-367.219602,-367.218658,-367.265828,37.053,-2113.6002866511,-2126.7384425841,-2139.186338617,-1966.8290690961
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_25102,N=C1NC=NC(=N)N=C1,3.21611,1.50558,1.13114,3.9235,75.75,-0.2504,-0.0781,0.1724,1028.098,0.104066,-429.060236,-429.053018,-429.052074,-429.092467,27.051,-1413.450217302,-1421.363105792,-1429.067033785,-1316.563455211
gdb_50006,O=CN1CC11CN2CC12,3.80294,1.17826,1.02752,2.0999,74.3,-0.2509,-0.0041,0.2467,1157.8545,0.135989,-417.944734,-417.936973,-417.936029,-417.97737,29.211,-1650.108334053,-1660.3473984061,-1669.830314414,-1534.087567534
gdb_412,CC1(CO)CN1,5.30044,2.98932,2.47639,2.1168,52.8,-0.2463,0.0724,0.3186,582.3057,0.13149,-287.663174,-287.656474,-287.65553,-287.693286,24.487,-1333.5752242011,-1342.701715097,-1351.000521622,-1236.974606214
gdb_40593,C1CN1C1C2C3OC2C13,4.94617,1.18023,1.12739,1.8299,75.02,-0.2231,0.0811,0.3043,1106.7273,0.147898,-401.806505,-401.799465,-401.798521,-401.838211,28.121,-1711.9725638361,-1723.5532424311,-1733.629154444,-1588.99083998
gdb_42356,C#CC(=O)C(=O)CC#N,4.3695,0.90181,0.75091,4.289,67.6,-0.2797,-0.1261,0.1536,1371.3291,0.073613,-435.477281,-435.468165,-435.467221,-435.512738,30.516,-1369.733547799,-1374.679573737,-1381.19750972,-1288.9624718461
gdb_71130,CC12COC3C(O1)C3O2,2.93959,1.96518,1.66084,0.4504,65.89,-0.2247,0.07,0.2946,870.7483,0.136763,-458.940513,-458.933564,-458.93262,-458.97157,28.031,-1671.6588756401,-1682.407477301,-1691.890393309,-1554.751438904
gdb_72328,CC12CC=CC11CC2C1,2.55038,1.9478,1.58344,0.1939,87.26,-0.232,0.0151,0.2471,965.0598,0.18462,-349.885901,-349.878712,-349.877768,-349.916725,31.226,-2046.731672593,-2060.8857655971,-2072.740665625,-1903.704173732
gdb_52712,CC#CC(C)OC1CC1,4.03446,0.69835,0.62403,0.919,89.45,-0.2357,0.0463,0.2821,1855.4877,0.179123,-387.041329,-387.030569,-387.029625,-387.07933,37.69,-2007.5882886821,-2019.5009195381,-2031.355819566,-1868.8083982421
gdb_118673,COCC(COC)C=O,2.92106,0.77998,0.64199,4.5668,78.09,-0.2423,-0.0127,0.2296,1782.0977,0.1782,-461.342248,-461.330966,-461.330022,-461.380175,37.436,-1923.0659639271,-1934.6497800671,-1946.504680095,-1783.7275904771
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_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_10619,CC1CC1(CO)C#N,2.58158,1.72317,1.25965,3.5787,69.53,-0.2795,0.0261,0.3056,1013.6202,0.14128,-363.863542,-363.854782,-363.853837,-363.896887,31.487,-1651.611845617,-1661.2240284791,-1670.706944487,-1538.7857274171
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_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_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_126903,CCNc1c(onn1)C,3.28289,1.02335,0.79293,4.3409,77.11,-0.2109,-0.0266,0.1843,1439.9736,0.146412,-435.248782,-435.239355,-435.23841,-435.284225,33.023,-1691.954399227,-1702.035958821,-1712.111243325,-1570.701462666
gdb_16316,CCC12OC1CC2=O,3.18299,1.94207,1.39416,2.6308,65.23,-0.2412,-0.0252,0.216,912.4166,0.128755,-383.723418,-383.715631,-383.714687,-383.755868,28.397,-1575.953712996,-1585.287909371,-1594.178456883,-1469.303538374
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_7979,CC1CC(=O)C(C)O1,2.81961,1.95648,1.46593,1.7902,67.58,-0.244,-0.0248,0.2192,928.1301,0.152609,-384.974642,-384.966397,-384.965453,-385.007501,30.436,-1733.2564140981,-1744.080316839,-1754.156856361,-1613.491928885
gdb_77629,CC1C2(N)COC12C#N,2.15239,1.46781,1.31603,5.804,75.39,-0.2391,-0.0028,0.2363,1086.2994,0.135373,-417.971828,-417.96306,-417.962116,-418.00495,32.813,-1667.1100628991,-1676.717225689,-1686.200141697,-1551.394265754
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_125892,CC1CC2=C(C)C=NN12,3.56053,1.27782,1.0049,2.9231,83.89,-0.2213,0.0352,0.2565,1225.7013,0.160417,-382.070195,-382.061557,-382.060613,-382.104569,31.474,-1865.1694735511,-1876.6359455081,-1887.304853526,-1737.1243795741
gdb_27658,C#Cc1cc(oc1N)N,3.25439,1.22564,0.89554,2.5268,80.01,-0.1821,0.0184,0.2006,1232.1975,0.112071,-416.804258,-416.795409,-416.794465,-416.837446,33.257,-1562.3009996831,-1570.0802287561,-1578.377152754,-1459.9975799041
gdb_86639,CC1CC(C=O)C(=O)C1,2.27982,1.32344,0.92433,2.8835,76.74,-0.2464,-0.0368,0.2095,1284.2973,0.15795,-423.077896,-423.068938,-423.067993,-423.112176,32.886,-1894.2011774361,-1905.4668465131,-1916.1351270221,-1766.201264107
gdb_128417,CNCc1nnn(n1)C,3.71754,0.98446,0.91922,3.1978,74.4,-0.226,-0.0231,0.2029,1350.7223,0.148816,-431.425212,-431.416008,-431.415064,-431.461995,31.467,-1641.790702258,-1652.01156885,-1662.087480863,-1521.018437591
gdb_23565,ON=C1C2OC2C11CO1,2.51477,1.57004,1.08724,0.3313,66.71,-0.2565,-0.0223,0.2341,1064.5584,0.098758,-473.691709,-473.684068,-473.683124,-473.724,28.598,-1367.2705749741,-1374.918654666,-1382.622582659,-1270.885820083
gdb_7377,C[NH2+]CC(O)C([O-])=O,2.67667,1.61887,1.42893,4.4349,59.93,-0.2504,0.015,0.2654,964.5987,0.142583,-438.161526,-438.153044,-438.152099,-438.195028,30.431,-1565.247781947,-1575.0331572931,-1584.5160733011,-1452.008135316
gdb_97311,CN=CN1CCOC1=N,3.41752,1.06745,0.8279,2.283,80.33,-0.2262,0.0089,0.2351,1379.1027,0.148894,-435.293765,-435.28497,-435.284026,-435.327812,31.387,-1720.181636574,-1730.659781856,-1740.735693869,-1598.052697449
gdb_867,Cc1cnc(o1)N,6.80587,2.19976,1.68265,1.9777,56.83,-0.1993,0.0322,0.2315,716.5148,0.103202,-340.679724,-340.673242,-340.672298,-340.709771,23.815,-1291.8508957731,-1299.337078143,-1306.449265149,-1205.830707035
gdb_107545,COC12CC1NC2C=O,1.9318,1.85706,1.14314,1.8612,72.44,-0.2294,-0.0316,0.1978,1103.1816,0.14567,-439.023118,-439.014171,-439.013227,-439.057433,32.404,-1711.2233180901,-1721.606709513,-1731.682621526,-1589.622741543
gdb_133690,CC(NC=O)C(F)(F)F,2.4846,1.16475,1.01955,3.2853,55.69,-0.2656,0.0166,0.2822,1173.6947,0.107909,-585.487044,-585.477842,-585.476898,-585.52221,32.064,-1439.309863192,-1446.86632657,-1455.163250568,-1338.049363371
gdb_78471,CC1C2C3CC(CO3)N12,2.78456,1.85357,1.63767,0.39,77.59,-0.2176,0.0894,0.307,933.9041,0.174388,-403.106242,-403.09936,-403.098415,-403.136995,29.249,-1899.7176090551,-1913.1745395601,-1924.435816074,-1762.7669073501
gdb_66111,CC1(OCC2OC12)C#C,2.6994,1.51559,1.36488,1.9477,73.27,-0.2609,0.0335,0.2944,1017.6533,0.134101,-421.774044,-421.765795,-421.764851,-421.806568,31.766,-1703.8739326821,-1713.807400152,-1723.29031616,-1588.143075321
gdb_55888,NC(=O)CC1OC1C#N,3.54769,0.89427,0.77865,2.0143,66.63,-0.2643,-0.0066,0.2577,1401.6108,0.111173,-453.964927,-453.955761,-453.954816,-454.000423,31.774,-1526.446390441,-1534.026071652,-1542.322368141,-1425.335237762
gdb_97035,CN=C1COC(=N)N1C,3.14954,1.3063,0.9396,2.444,79.8,-0.2276,0.0095,0.237,1236.5846,0.14774,-435.300991,-435.291556,-435.290612,-435.336512,32.617,-1724.7160166081,-1734.79255613,-1744.868468143,-1603.512025749
gdb_10671,NC(=O)C1(CN1)C#C,2.88583,2.12786,1.34986,3.2291,64.92,-0.2525,0.0072,0.2598,880.0094,0.106504,-378.696133,-378.688167,-378.687223,-378.728265,29.593,-1398.299640006,-1405.743779273,-1413.448334775,-1304.460689128
gdb_78948,CC12C(O)C3C4C(C13)N24,2.49963,2.15366,1.60058,1.8596,73.33,-0.2313,0.0745,0.3058,898.392,0.14823,-401.864954,-401.857733,-401.856789,-401.896112,29.519,-1748.6498373771,-1760.116936843,-1770.192848856,-1625.324238589
gdb_84732,CC1C=CC=CNC1=O,2.30757,1.68784,1.29234,2.8113,81.7,-0.2102,-0.0256,0.1846,1047.0153,0.149961,-402.002515,-401.994453,-401.993509,-402.034923,31.184,-1834.9706029261,-1845.9099673231,-1855.985879336,-1712.4293903881
gdb_109782,CCC1C(C)C1N1CC1,1.89791,1.38912,0.94527,0.9791,90.91,-0.23,0.0832,0.3132,1387.5114,0.216419,-368.372185,-368.361937,-368.360993,-368.407712,37.942,-2202.5898479771,-2217.4894216731,-2231.123309716,-2042.1489743661
gdb_58765,CC(C)C12CC(C1)CC2,2.87133,1.22854,1.18103,0.1006,91.66,-0.2807,0.0792,0.3599,1248.1555,0.230602,-352.361698,-352.352699,-352.351755,-352.394945,36.361,-2344.613332438,-2361.1858451281,-2375.412729176,-2176.3643643401
gdb_99964,CCC(C)(C)C(C)(C)C,2.1213,1.15553,1.11605,0.0503,98.05,-0.2893,0.0713,0.3606,1411.8473,0.27251,-354.769362,-354.757493,-354.756549,-354.804625,46.969,-2599.740921586,-2618.0666944221,-2634.66556249,-2406.015088088
gdb_124606,CC(C)n1c(ncn1)N,2.60526,1.38104,1.12192,3.4934,77.12,-0.2218,0.0299,0.2517,1169.5887,0.160966,-415.426639,-415.417529,-415.416585,-415.460862,33.539,-1791.290328945,-1802.459361636,-1813.128269654,-1662.5342672711
gdb_97683,CCC#CC1(CO)CN1,2.61554,0.83046,0.70802,2.3329,86.08,-0.2333,0.0382,0.2715,1690.6921,0.169699,-403.094625,-403.084253,-403.083309,-403.132652,36.588,-1892.4278370021,-1903.6947610971,-1914.95666512,-1760.0416357631
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_133559,FC(F)(F)C12CCC1O2,3.02883,1.3298,1.21741,2.6815,54.18,-0.2771,0.0605,0.3377,1016.494,0.096876,-568.153827,-568.146243,-568.145299,-568.18659,28.069,-1379.159987997,-1386.8438357021,-1394.547763695,-1283.3851718541
gdb_80373,CN1C2CC(C)(C#N)C12,2.31548,1.70793,1.20943,3.6088,79.73,-0.2461,0.0277,0.2738,1082.5664,0.15877,-382.038745,-382.029988,-382.029044,-382.07169,33.372,-1845.434315501,-1856.8261138871,-1867.495021905,-1716.492511163
gdb_108298,OCC12CNC1C(=O)O2,2.74224,1.44064,1.0983,3.8375,64.54,-0.2422,-0.0046,0.2376,1087.916,0.124424,-475.002842,-474.994829,-474.993885,-475.035832,29.761,-1562.1667127571,-1571.358464589,-1580.248384592,-1452.8496248851
gdb_106377,OCC12CC(C1)C(O)C2,3.29615,1.16481,1.06768,1.5706,78.29,-0.2547,0.0737,0.3284,1208.7278,0.183563,-424.209439,-424.200834,-424.19989,-424.242425,33.927,-1976.402973909,-1989.667259151,-2001.522159179,-1834.2201021621
gdb_113138,OCC1NC1(C#N)C#N,2.45983,1.18696,0.89828,3.4559,68.62,-0.291,-0.0389,0.2521,1244.6697,0.100343,-432.844128,-432.83531,-432.834365,-432.878247,30.904,-1438.7156121691,-1445.6251137681,-1453.328414252,-1343.373777236
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_39947,C1CC12C=CCOC=N2,3.19431,1.43494,1.0928,1.6614,82.42,-0.2243,0.0106,0.2349,1117.8188,0.148995,-401.935699,-401.927942,-401.926998,-401.968217,30.144,-1793.0429615821,-1804.1737162241,-1814.249628237,-1670.5707750341
gdb_64436,CC1(O)COCC=CC1,2.50299,1.44602,1.16659,0.2795,79.8,-0.2427,0.0157,0.2584,1148.2449,0.182207,-424.226157,-424.217062,-424.216118,-424.25965,35.286,-1986.8936693711,-1999.8504752031,-2011.705375231,-1845.028944687
gdb_5988,CCC(C)(O)COC,4.22973,1.05896,1.03826,2.1098,75.35,-0.2551,0.0753,0.3304,1285.1279,0.197168,-387.340255,-387.329811,-387.328867,-387.375284,37.668,-1961.9966222871,-1974.9948437131,-1987.443367255,-1816.8519080601
gdb_16548,C1C2CC=CC1C=C2,3.09294,2.67868,2.13012,0.183,75.37,-0.2227,0.0113,0.234,743.915,0.157848,-310.684964,-310.679046,-310.678102,-310.714439,25.426,-1824.832567522,-1837.1179387241,-1847.194478246,-1703.4566391971
gdb_36504,N#CCC1CCC=CC1,3.72577,0.96168,0.80942,4.0558,84.5,-0.2479,0.0198,0.2677,1410.85,0.172939,-366.054122,-366.045617,-366.044673,-366.087634,32.274,-2003.687692738,-2016.126803645,-2027.388707668,-1868.724312036
gdb_30006,Cn1cnc2c1occ2,3.34228,1.75558,1.15942,3.2503,72.99,-0.2008,0.0196,0.2205,995.6972,0.115389,-416.835513,-416.828376,-416.827432,-416.867409,26.685,-1581.913793478,-1590.767317959,-1599.064241957,-1478.799632071
gdb_105802,CCC12C(C)C1N1CC21,2.32672,1.43983,1.17888,1.7277,85.81,-0.2145,0.0664,0.2809,1199.4042,0.193692,-367.122886,-367.113801,-367.112857,-367.156529,35.126,-2046.4951017001,-2060.3473628751,-2072.795258908,-1898.2429629051
gdb_70544,CC12CC1CNC(=O)O2,2.66467,1.61014,1.19417,4.7859,71.9,-0.2487,0.0526,0.3014,1065.6444,0.148891,-439.124168,-439.116113,-439.115169,-439.156789,31.011,-1774.6331025401,-1785.5762319911,-1795.652144004,-1651.9695257471
gdb_29774,Cc1cn(c(c1O)N)C,2.42423,1.51671,0.94862,0.5071,80.93,-0.174,0.0548,0.2288,1243.4172,0.158252,-419.236438,-419.22597,-419.225025,-419.272014,36.795,-1832.8125994751,-1843.1301024531,-1853.798382962,-1705.265747644
gdb_65120,CC1(CO1)C1=NCCO1,3.45261,1.24422,1.03476,2.1764,73.31,-0.2465,0.008,0.2545,1189.7519,0.147427,-439.082064,-439.073449,-439.072505,-439.116376,31.01,-1748.212463604,-1758.804188015,-1768.880100028,-1626.61000453
gdb_60408,CC(C)CCC1CCO1,4.03958,0.6639,0.60104,1.5637,90.14,-0.2406,0.0848,0.3254,1960.6258,0.227838,-389.485585,-389.474931,-389.473987,-389.52242,38.649,-2285.6776871581,-2301.2110449441,-2315.437928992,-2119.4241976801
gdb_87652,CC1OC11CC(=O)C1O,2.747,1.23494,1.05479,1.9512,69.25,-0.247,-0.0407,0.2063,1182.9484,0.13222,-458.943348,-458.934026,-458.933082,-458.978102,33.275,-1673.4378636551,-1682.697386459,-1692.180302467,-1558.850327692
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_10547,COCC1(CC1)C#N,2.98195,1.49272,1.13069,4.6332,70.02,-0.2689,0.0352,0.3041,1089.6281,0.141159,-363.852077,-363.843452,-363.842508,-363.885712,30.366,-1644.4174549321,-1654.114351509,-1663.597895026,-1531.773314342
gdb_112458,CCC1CC(=O)OC=N1,3.66537,1.06612,0.86783,2.3649,73.97,-0.2771,-0.028,0.2491,1325.2169,0.147935,-439.14097,-439.132508,-439.131564,-439.174485,31.207,-1785.1765087581,-1795.864242046,-1805.9401540591,-1663.0739250111
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_82263,NC1C2NC2C=C1C#N,3.19528,1.39539,1.07746,4.7509,76.95,-0.2424,-0.0522,0.1902,1086.5055,0.127045,-396.918189,-396.910537,-396.909593,-396.950337,29.438,-1621.522789067,-1630.941699157,-1639.83161916,-1511.829195795
gdb_42660,O=C1C2C3CC1CCN23,2.51056,1.89664,1.72636,2.9439,74.27,-0.2279,-0.0165,0.2114,899.9854,0.151521,-401.964178,-401.957482,-401.956538,-401.995223,27.2,-1810.9137903931,-1822.7103320841,-1832.786244097,-1687.5172830881
gdb_72189,OC12CC3CC4C1N4C23,3.05213,2.00543,1.58049,2.5517,73.11,-0.2197,0.0698,0.2895,879.8087,0.150194,-401.898309,-401.891843,-401.890899,-401.928605,27.813,-1769.5804000721,-1781.521268833,-1791.597180846,-1645.713888526
gdb_59984,CC(O)CC(C)C(C)C,2.64241,0.84124,0.69511,1.5095,93.02,-0.2635,0.0698,0.3333,1774.2509,0.249291,-390.704424,-390.692476,-390.691532,-390.74184,44.476,-2422.6585092951,-2439.156975923,-2454.569851981,-2243.398640774
gdb_6499,CC(C)CC1(C)CO1,3.47299,1.22638,1.17732,1.7324,78.15,-0.2588,0.0812,0.3401,1182.9021,0.197856,-350.200285,-350.190619,-350.189675,-350.2345,35.873,-2010.8400403201,-2024.3270912571,-2036.775614799,-1865.4405574391
gdb_28906,Cc1ccnc(c1O)C,2.36306,1.7739,1.02615,1.5565,82.88,-0.223,-0.0099,0.2131,1150.6068,0.147875,-402.026254,-402.017535,-402.016591,-402.059376,32.736,-1849.867039077,-1860.3941300611,-1870.470042074,-1727.773867965
gdb_78163,CC1C2C(C)OC(=N)N12,2.2776,1.74327,1.36342,4.2685,76.52,-0.2468,0.0313,0.2782,1041.2005,0.159948,-419.206541,-419.198157,-419.197213,-419.239254,32.133,-1814.0519629021,-1825.677194636,-1836.346102654,-1684.7085528041
gdb_61856,OC(CC=O)C1CCO1,3.969,0.82362,0.72489,3.2773,72.84,-0.248,-0.0196,0.2284,1538.2365,0.156816,-460.145894,-460.136159,-460.135215,-460.181972,33.793,-1800.1946816551,-1810.97214873,-1821.641056748,-1673.067005836
gdb_60301,CC(O)CCC#CC#N,5.94135,0.48759,0.46691,5.4253,88.18,-0.2757,-0.0347,0.241,2249.048,0.145648,-401.944754,-401.934567,-401.933623,-401.98096,35.769,-1798.7250555771,-1808.3309633491,-1818.406875362,-1678.567122221
gdb_89048,[NH3+]C1CC1OCC([O-])=O,3.20219,1.10571,0.91246,6.1016,69.09,-0.2334,0.0326,0.266,1274.3392,0.146842,-476.221303,-476.212406,-476.211462,-476.255483,32.908,-1698.9103364921,-1709.324475856,-1719.4003878691,-1576.9690225581
gdb_82701,CN1C2CC3C2C13C=O,2.83012,1.60632,1.24659,2.9289,77.19,-0.2223,-0.0275,0.1948,1036.6277,0.147056,-401.88593,-401.878028,-401.877084,-401.918277,30.293,-1761.812466161,-1772.852231998,-1782.928144011,-1639.232975574
gdb_131055,c1c(nn[nH]1)CNC=O,3.9233,1.08344,0.91344,1.3702,66.88,-0.2533,-0.0029,0.2505,1215.6189,0.114885,-450.149246,-450.141301,-450.140357,-450.182973,28.075,-1481.2331119731,-1489.578354164,-1497.875278162,-1378.651705707
gdb_106898,CCC12OC1C(=O)C2C,2.91745,1.25729,1.04178,3.2625,76.08,-0.2376,-0.0257,0.2119,1212.1107,0.156791,-423.013631,-423.004374,-423.00343,-423.047829,33.967,-1853.874311551,-1864.952355437,-1875.621263455,-1725.822942484
gdb_31781,Cc1ccc(n1C)NC,2.96222,1.2703,0.96024,1.3278,88.14,-0.1798,0.0524,0.2323,1296.3766,0.182798,-383.302717,-383.292789,-383.291845,-383.337646,36.113,-2010.736501335,-2023.1705921701,-2035.025492198,-1869.668713081
gdb_32559,OCC1=CNC=NC1=N,2.68732,1.49352,0.9657,4.4823,76.1,-0.2058,-0.012,0.1938,1152.4394,0.126762,-434.098825,-434.090702,-434.089758,-434.131709,30.197,-1598.197652028,-1607.3203778701,-1616.210297873,-1488.7098817081
gdb_65430,CC1(NC1CC#C)C=O,4.2878,0.79581,0.75139,1.7875,81.39,-0.2596,-0.0336,0.2261,1517.4296,0.144402,-401.903831,-401.894037,-401.893093,-401.939085,35.154,-1773.0455047701,-1782.8980235791,-1792.973935592,-1652.290182846
gdb_29167,c1c(nc(c(=O)o1)N)O,3.19804,1.48015,1.01184,3.2139,66.86,-0.2052,-0.0553,0.15,1062.8049,0.089585,-489.942352,-489.934512,-489.933567,-489.974716,29.288,-1375.9471419171,-1382.581167065,-1389.691471544,-1285.98556915
gdb_13536,CC(C#N)C1CC1C,2.78353,1.58948,1.14584,3.9419,75.58,-0.2858,0.0374,0.3231,1092.5433,0.164694,-327.938456,-327.929472,-327.928527,-327.972204,32.598,-1834.954287692,-1846.203641535,-1856.872549553,-1709.266117519
gdb_133469,c1c(onn1)C(F)(F)F,3.66256,1.21898,1.08905,2.0386,46.31,-0.3082,-0.0713,0.2369,1005.1565,0.050294,-599.07682,-599.069831,-599.068887,-599.109502,24.412,-1033.97167966,-1038.4734292261,-1043.8053731991,-964.2717449941
gdb_122409,OCCCC1CC(=O)N1,5.28058,0.58888,0.55773,4.2759,77.25,-0.2466,0.0373,0.2838,1944.1246,0.170087,-440.305247,-440.29539,-440.294446,-440.341224,35.096,-1887.9191848371,-1899.508648558,-1910.770552581,-1753.9905664761
gdb_114754,OCC1CC2CC2C1O,2.33369,1.40814,1.07609,2.8582,76.66,-0.2539,0.0688,0.3226,1191.1139,0.183857,-424.212479,-424.20365,-424.202705,-424.24585,34.359,-1978.310601269,-1991.4343244951,-2003.288597014,-1836.3693204871
gdb_85954,CC1CC(C)(C1)C(C)=O,2.69963,1.13366,1.00624,2.4735,86.16,-0.2374,-0.0078,0.2296,1348.0471,0.203174,-388.314334,-388.303967,-388.303023,-388.349769,38.622,-2178.558763313,-2192.4951106941,-2205.536002732,-2024.7977230071
gdb_55311,[O-]C(=O)C1CCC11C[NH2+]1,2.43442,1.56324,1.10031,4.9318,71.89,-0.261,0.0173,0.2783,1110.1682,0.148428,-439.083054,-439.07486,-439.073916,-439.116154,31.136,-1748.8336975141,-1759.689603214,-1769.765515227,-1626.470697532
gdb_87238,CN1CC1(C)CCC#C,3.39444,0.78802,0.76512,1.8212,89.62,-0.225,0.0596,0.2846,1618.7185,0.191132,-367.154029,-367.143442,-367.142498,-367.189879,38.998,-2066.037614487,-2078.947357144,-2091.395253177,-1919.170388055
gdb_127276,CN1C=C(OC=N)C=N1,6.62552,0.82901,0.75536,3.2066,76.27,-0.2317,0.0063,0.238,1464.8607,0.124906,-434.07322,-434.064623,-434.063679,-434.107901,29.838,-1582.130284083,-1590.955570659,-1599.845490662,-1473.770147436
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_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_15652,CC1CC=CC1CO,2.82018,1.77978,1.21883,1.4045,75.75,-0.2333,0.0295,0.2628,1038.1062,0.177626,-349.012323,-349.003907,-349.002963,-349.045049,31.793,-1893.234813576,-1905.7291452751,-1916.991676807,-1760.2719315661
gdb_127726,Cc1nc(=O)n(nn1)C,3.36786,1.46208,1.03253,1.9802,71.99,-0.2543,-0.0905,0.1638,1110.8529,0.112034,-450.139781,-450.131474,-450.13053,-450.173109,29.402,-1475.293739288,-1483.411823221,-1491.708747219,-1372.461956931
gdb_3710,Cc1c(non1)C,3.59299,3.41486,1.78974,4.0696,55.13,-0.2902,-0.0326,0.2576,681.9821,0.101172,-340.615011,-340.608289,-340.607345,-340.645741,23.463,-1251.242905856,-1258.578486066,-1265.690673072,-1165.651305765
gdb_118384,COCC(CC#N)C#N,3.24449,0.83115,0.69858,6.7411,74.18,-0.2858,0.0127,0.2985,1579.1187,0.134225,-418.019479,-418.009431,-418.008487,-418.055775,33.635,-1697.0114942581,-1705.815445528,-1715.298361536,-1583.287410679
gdb_14412,CC12C3N1CC2C3=O,3.60622,2.10294,1.77691,2.7751,65.22,-0.2339,-0.0067,0.2272,784.1409,0.119159,-362.616481,-362.609874,-362.60893,-362.647074,25.478,-1496.921464482,-1506.107568733,-1514.40512024,-1395.739403286
gdb_131481,OC1CC1C1=CNN=C1,3.6995,1.14466,1.01361,2.2306,73.86,-0.2318,0.0108,0.2426,1180.7316,0.137753,-418.003672,-417.99562,-417.994676,-418.03734,30.085,-1687.0924594951,-1697.1489187291,-1706.631834737,-1571.7192822641
gdb_17802,CC(=O)C1C2CN1C2,4.34606,1.63978,1.45797,1.6989,68.76,-0.2406,-0.022,0.2186,908.0073,0.14197,-363.794688,-363.787243,-363.786299,-363.827123,27.493,-1608.4053409311,-1618.842698128,-1628.326241645,-1495.008189541
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_4565,Cc1ccc(cc1)O,5.52214,1.45721,1.16126,1.2208,75.38,-0.2109,0.0022,0.2131,1006.0973,0.131721,-346.680854,-346.673486,-346.672541,-346.712888,27.93,-1685.9202726831,-1695.5180228381,-1704.407942841,-1579.2650779891
gdb_129916,c1c(c2c([nH]1)cn[nH]2)N,3.31664,1.64847,1.1042,3.3336,74.33,-0.1815,0.0177,0.1991,1020.8694,0.1167,-413.00518,-412.997575,-412.996631,-413.03699,28.933,-1527.506253142,-1536.065475902,-1544.3623999,-1423.977935795
gdb_53096,CC#CC1C(O)C1(C)O,2.79185,0.9461,0.87524,1.0755,82.22,-0.2311,0.0416,0.2727,1441.8091,0.15491,-422.986236,-422.975366,-422.974421,-423.022758,38.434,-1836.6837024961,-1846.7495743651,-1857.417854874,-1710.0906643451
gdb_76862,OC1C(O)C2C3CC3C12,2.45638,1.7525,1.57649,2.1126,72.98,-0.2337,0.0624,0.2961,954.4876,0.16045,-422.957155,-422.949547,-422.948602,-422.988731,31.25,-1818.4351132671,-1830.547919494,-1841.216200003,-1688.738415602
gdb_47009,O=C1OCC2COC1C2,2.72681,1.80097,1.45442,5.1363,67.22,-0.2469,0.0049,0.2519,933.8427,0.138941,-459.003023,-458.996038,-458.995094,-459.034642,27.049,-1710.8844632301,-1721.610474567,-1731.093390575,-1594.3296865521
gdb_80527,CC1N2CC(O)C12C=O,2.23198,1.48426,1.25078,1.7936,73.95,-0.2457,-0.0357,0.21,1096.903,0.146217,-439.046337,-439.037443,-439.036499,-439.079753,32.985,-1725.793449561,-1736.210098961,-1746.286010974,-1603.628742423
gdb_94842,OC1CCC2(CO2)CC1,3.48333,1.13004,0.98716,2.6116,78.3,-0.2587,0.0714,0.33,1253.6781,0.183628,-424.228369,-424.219947,-424.219003,-424.261094,33.486,-1988.2817192791,-2001.6608386681,-2013.515738696,-1845.935067683
gdb_65514,CC1(CN2CC12)C1CO1,3.07579,1.37857,1.16938,3.1807,77.85,-0.2316,0.0748,0.3065,1120.9813,0.170504,-403.073406,-403.065047,-403.064103,-403.106174,32.46,-1879.112723531,-1891.6428232431,-1902.904727266,-1743.426452461
gdb_68543,CC12NC(C=C1)C2(C)O,2.1214,1.92389,1.60034,2.5984,78.95,-0.2188,0.011,0.2297,986.3369,0.170023,-403.101722,-403.093063,-403.092119,-403.133958,34.907,-1896.881268375,-1909.223115387,-1920.48501941,-1760.861162517
gdb_109500,OCC1C(=O)CNC1=O,2.32511,1.58978,0.98304,4.1571,65.71,-0.2578,-0.0455,0.2123,1135.8744,0.124802,-475.080329,-475.072056,-475.071112,-475.113833,30.304,-1610.7905026401,-1619.819102132,-1628.7090221351,-1501.795954394
gdb_43705,O=C1CC2(C1)C1CC2C1,4.44329,1.14859,1.03516,2.877,80.12,-0.2391,-0.02,0.219,1174.424,0.159307,-385.845758,-385.838289,-385.837345,-385.878337,30.039,-1885.208345957,-1897.4090034441,-1908.077911462,-1756.3970634911
gdb_106812,CCC12CC1(O)COC2,2.42172,1.45735,1.09601,1.485,78.27,-0.25,0.0697,0.3197,1190.3282,0.182173,-424.219432,-424.210348,-424.209404,-424.252922,34.939,-1982.6736713461,-1995.6373797771,-2007.4922798051,-1840.8070641351
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_21128,CN=c1nn[nH]nn1,5.05917,1.77438,1.39506,2.3339,63.69,-0.2448,-0.0849,0.1599,837.0072,0.083711,-406.920053,-406.913326,-406.912381,-406.951197,24.031,-1080.728002759,-1087.170637662,-1093.688573645,-998.663630757
gdb_56732,CC(C#N)C1(CN1)C=O,2.43003,1.39867,1.06045,1.1691,72.88,-0.2662,-0.0435,0.2227,1145.7956,0.1346,-418.006916,-417.997756,-417.996812,-418.04104,32.932,-1689.128098691,-1698.489277953,-1707.972193961,-1574.0410655641
gdb_109937,CC1CC2(CC2)C1CO,2.22449,1.34585,1.00475,1.1996,85.7,-0.2595,0.0728,0.3323,1295.4008,0.205056,-388.262266,-388.25255,-388.251606,-388.296845,37.148,-2145.8856247011,-2160.2304804411,-2173.271372479,-1991.5874366911
gdb_60214,CC(C)OC1CN2CC12,3.74396,0.95856,0.85151,1.8543,82.65,-0.2327,0.0711,0.3037,1445.4901,0.193092,-404.298454,-404.28905,-404.288106,-404.333223,35.341,-2019.9897490491,-2033.641207344,-2046.0891033771,-1872.188161716
gdb_64769,CC1(CC#C)CCOC1,2.86296,1.16581,1.03714,1.6101,83.41,-0.25,0.0471,0.2971,1256.2809,0.18165,-387.066652,-387.05719,-387.056246,-387.101311,35.636,-2023.478699089,-2036.2058366271,-2048.060736655,-1882.6016735711
gdb_59197,CC(C)C1C2OC1C2O,2.84231,1.07023,1.0412,1.6944,78.88,-0.2379,0.0629,0.3007,1308.0551,0.180649,-424.156463,-424.147162,-424.146218,-424.190405,35.464,-1943.160057125,-1955.987596103,-1967.842496131,-1801.5770839821
gdb_86920,CC1CN(CC=O)C1=O,3.15501,0.91892,0.80664,3.0506,75.43,-0.2477,-0.0372,0.2105,1445.3422,0.145649,-439.117082,-439.107557,-439.106613,-439.152878,32.787,-1770.186573766,-1780.207264987,-1790.283177,-1649.515338048
gdb_83743,CN1C2CCC3(CN3)C12,2.65038,1.53215,1.32238,2.523,82.21,-0.2141,0.0754,0.2894,1079.4575,0.184378,-383.220725,-383.212399,-383.211455,-383.253688,32.441,-1959.2857834071,-1972.7251436601,-1984.580043688,-1816.984312459
gdb_82056,OC1C2CC2C11COC1,2.74365,1.46441,1.242,2.9556,74.18,-0.2427,0.0597,0.3023,1071.582,0.159516,-422.965547,-422.957462,-422.956518,-422.998332,31.141,-1823.7011687951,-1835.5146532291,-1846.183561247,-1694.7631295111
gdb_62148,OC(CNC=O)CC#C,4.85195,0.64836,0.6044,3.2888,76.49,-0.2515,0.0267,0.2782,1782.4429,0.144995,-439.073189,-439.062915,-439.06197,-439.109731,36.047,-1742.643321229,-1752.194008209,-1762.269292713,-1622.440207225
gdb_130633,c1c2c([nH]n1)CCC2=O,3.18375,1.61786,1.08709,4.7089,72.9,-0.2376,-0.0245,0.2131,1033.265,0.116515,-416.860456,-416.853663,-416.852719,-416.891969,25.992,-1597.5657504651,-1606.635138042,-1614.93206204,-1494.2112531111
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_124838,CC(O)CN1N=CC=N1,4.42662,1.01435,0.86294,1.3562,75.0,-0.259,-0.0121,0.2469,1332.492,0.149243,-435.275949,-435.267567,-435.266622,-435.309788,30.834,-1709.00193623,-1719.739242729,-1729.814527233,-1586.7424752331
gdb_54631,CC(=O)C1=CC2CN2C1,3.89531,1.13293,0.94954,1.8832,80.28,-0.2286,-0.0549,0.1737,1240.766,0.147515,-401.949835,-401.941623,-401.940678,-401.983085,30.864,-1801.9134288061,-1812.758666853,-1822.833951357,-1679.900578846
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_74565,NC1=NC2C(O1)C2C#C,2.61403,1.67533,1.33266,2.014,71.49,-0.2173,0.0403,0.2576,979.0242,0.113012,-416.773787,-416.766092,-416.765147,-416.805815,30.036,-1543.180172944,-1551.683547403,-1559.979843892,-1440.148842725
gdb_94882,CC1OCC23CCC12O3,2.64056,1.79668,1.42755,2.5833,73.95,-0.2451,0.0684,0.3135,986.2716,0.159647,-422.981969,-422.974276,-422.973332,-423.013789,30.616,-1834.0061215931,-1846.0655895551,-1856.734497573,-1704.4625361241
gdb_72849,CC12CCC1C(N2)C#N,3.06032,1.22849,1.04476,4.9915,80.13,-0.2437,0.0197,0.2634,1198.8984,0.159929,-382.053098,-382.044676,-382.043732,-382.086233,32.269,-1854.440952178,-1866.0429660791,-1876.711874097,-1725.6183745501
gdb_118291,CCCC(O)CCC=O,5.18644,0.50834,0.48198,3.2881,84.85,-0.247,-0.0172,0.2298,2293.2249,0.20234,-425.4449,-425.433529,-425.432584,-425.482908,39.608,-2123.8142506441,-2137.1199514801,-2150.1602160091,-1971.411767323
gdb_49563,O=CC1C2CC2C11CO1,2.14049,1.88417,1.28003,2.3483,72.12,-0.2471,-0.0275,0.2196,1016.1055,0.134481,-421.775643,-421.767673,-421.766729,-421.808898,29.81,-1704.8773195731,-1714.9858620541,-1724.468778062,-1589.6051712911
gdb_63401,CC1(O)CC(C1)C1CC1,4.00083,0.81899,0.81534,1.3029,86.71,-0.2502,0.0733,0.3234,1553.8523,0.204649,-388.273176,-388.263583,-388.262639,-388.307559,37.337,-2152.731747891,-2167.153787238,-2180.194679276,-1998.310568117
gdb_127541,Cn1nc2c(n1)ocn2,5.51075,1.38193,1.11285,1.3815,67.0,-0.2523,-0.0409,0.2115,1006.546,0.092366,-448.920127,-448.913497,-448.912553,-448.951769,24.079,-1337.801497316,-1345.194808354,-1352.305740342,-1247.282696557
gdb_77919,OC1C2C(O)C1(O)C2=O,2.42647,1.47933,1.42454,3.9985,61.37,-0.237,-0.0124,0.2245,982.7395,0.110981,-494.845582,-494.83743,-494.836486,-494.877818,31.419,-1475.7555859121,-1483.971561249,-1492.268485247,-1372.702920387
gdb_126745,CCn1cnc(=O)nn1,4.2048,1.10378,0.99194,7.2931,71.51,-0.2446,-0.0783,0.1663,1195.5075,0.112624,-450.116581,-450.108553,-450.107609,-450.150395,28.585,-1460.735530488,-1469.028689432,-1477.3256134301,-1358.208717505
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_112034,COC1C=CC=CC=C1,2.50005,1.51293,1.26693,0.9833,87.09,-0.2211,-0.0368,0.1843,1099.7094,0.160364,-385.892666,-385.884401,-385.883457,-385.925545,31.566,-1914.6435381291,-1926.3446984521,-1937.01360647,-1786.020508363
gdb_42004,C1CC2CCCOC2=N1,3.13987,1.51028,1.10359,3.851,79.67,-0.2334,0.0351,0.2685,1124.111,0.17505,-403.181334,-403.173726,-403.172782,-403.214132,29.513,-1946.8385148831,-1959.8398738541,-1971.101777877,-1811.1710690831
gdb_81586,CC1C2CN1C2C1CO1,3.18875,1.28662,1.09703,1.639,79.79,-0.2264,0.0856,0.312,1178.5891,0.171558,-403.036284,-403.02816,-403.027216,-403.069235,31.384,-1855.8183344331,-1868.4958987601,-1879.757802783,-1720.24689751
gdb_40457,C1CC1C12CC3C1N3C2,3.94219,1.27501,1.19387,1.9731,81.63,-0.2311,0.0801,0.3111,1111.7783,0.172699,-365.928607,-365.92125,-365.920306,-365.960558,29.985,-1924.9259006031,-1938.0853918421,-1949.347295865,-1788.9829783521
gdb_73606,NC12COCC1C2C#N,2.3194,1.66891,1.32353,5.1999,72.72,-0.2603,0.0286,0.2889,1018.2547,0.13767,-418.004087,-417.99606,-417.995116,-418.036484,30.543,-1687.3528757301,-1697.425022689,-1706.907938697,-1571.18213456
gdb_28703,Cc1ccc(o1)NC=N,3.54901,1.06838,0.94223,2.1672,78.64,-0.2091,0.0188,0.2279,1291.499,0.136087,-418.041467,-418.032576,-418.031632,-418.076316,31.789,-1710.8091621501,-1720.3391413331,-1729.822057341,-1596.1770730481
gdb_117784,CCOC(C)(CN)C#N,1.87726,1.17426,1.07637,3.1347,79.6,-0.2455,0.021,0.2665,1344.7684,0.180335,-420.413612,-420.402636,-420.401692,-420.449758,39.151,-1943.6482591271,-1955.4240930211,-1967.278993049,-1803.0881256541
gdb_6515,CC1(N)CC1(O)C#N,3.02822,1.84714,1.42486,4.047,66.33,-0.2427,0.0108,0.2534,909.0151,0.128589,-379.909498,-379.900699,-379.899755,-379.942109,32.536,-1531.845477877,-1540.544007635,-1549.434555147,-1424.936142038
gdb_21333,c1c(con1)CC#N,5.93381,1.25748,1.12928,3.8542,59.34,-0.2806,-0.0302,0.2504,980.9715,0.084983,-377.524405,-377.517745,-377.5168,-377.556575,23.225,-1290.881394368,-1297.367954901,-1303.885890884,-1210.437250604
gdb_68077,CC12CC(C)(CCC1)O2,2.36217,1.75339,1.23338,1.4953,84.93,-0.2309,0.082,0.3129,1129.4575,0.206412,-388.310304,-388.301623,-388.300679,-388.342648,35.455,-2176.029902043,-2191.0242295981,-2204.065121636,-2020.3292314181
gdb_132016,NC1=C(F)C(=N)C=CN1,2.30792,1.86807,1.03511,6.0081,75.76,-0.1885,-0.0041,0.1844,1069.1876,0.114451,-458.119086,-458.111271,-458.110327,-458.151097,30.31,-1514.351781975,-1522.779227845,-1531.076151843,-1411.088900935
gdb_77944,CC1C2C(O)C1C21CO1,3.13014,1.36239,1.08945,1.2161,76.47,-0.2531,0.0725,0.3256,1142.2956,0.158373,-422.939286,-422.930979,-422.930035,-422.971605,32.7,-1807.2221549461,-1818.896332382,-1829.5652404,-1677.991696468
gdb_70654,OC12CC1CCC2C#N,2.43174,1.56413,1.16519,3.2565,75.26,-0.2735,0.0309,0.3044,1086.3504,0.148916,-401.965077,-401.957015,-401.956071,-401.997508,31.478,-1811.4779209841,-1822.4172853811,-1832.493197394,-1688.951141153
gdb_15125,N#CCOCC1CO1,8.62395,0.77712,0.74323,5.4427,63.52,-0.2806,0.0053,0.2859,1443.7759,0.117148,-399.763938,-399.755626,-399.754682,-399.798102,27.886,-1452.776206332,-1460.891780229,-1469.189331736,-1353.578956103
gdb_37817,C1C=CC23NC4C2NC134,3.06007,2.01438,1.74979,1.3933,76.83,-0.2205,-0.0038,0.2167,843.8443,0.138957,-380.737675,-380.731557,-380.730612,-380.767722,26.258,-1656.8528007851,-1668.1234899341,-1677.605778433,-1539.463437137
gdb_65559,CC1(COC1)CC2CC2,3.1855,0.95739,0.89689,1.9944,85.07,-0.2415,0.076,0.3175,1432.4213,0.205219,-388.257386,-388.24779,-388.246846,-388.292855,35.792,-2142.8233807811,-2157.2435376011,-2170.284429639,-1989.083675781
gdb_103854,CCC1(C)NC1C1CN1,2.80333,1.1149,0.9274,2.7815,86.23,-0.2309,0.0688,0.2997,1383.9771,0.206195,-384.427979,-384.418152,-384.417208,-384.462635,37.053,-2088.996913779,-2103.2714885111,-2116.312380549,-1934.386853796
gdb_77126,CC(=O)C1CC(=O)C1O,2.68806,1.29158,1.12962,5.015,69.51,-0.24,-0.0362,0.2039,1142.6202,0.133306,-458.986492,-458.977457,-458.976513,-459.020903,32.787,-1700.5111119511,-1709.9507298381,-1719.4336458461,-1585.7083404011
gdb_105827,OCC12C(O)C1N1CC21,2.44525,1.45695,1.206,2.4481,71.87,-0.2255,0.0504,0.2759,1094.2429,0.146955,-438.97252,-438.964116,-438.963172,-439.00548,32.355,-1679.472617708,-1690.196746518,-1700.272658531,-1557.021766466
gdb_73852,CC1=C(CC(=O)CC1)C,2.55084,1.31517,0.92262,3.0423,86.44,-0.2296,-0.0083,0.2212,1308.6262,0.18164,-387.141719,-387.132202,-387.131258,-387.176238,35.307,-2070.5839171921,-2083.2765417351,-2095.131441763,-1929.6190404141
gdb_115470,OCC1CCC(C=O)=C1,3.7082,0.87649,0.73645,4.1673,81.66,-0.2453,-0.0517,0.1936,1506.153,0.158936,-423.050991,-423.04188,-423.040936,-423.085463,32.924,-1877.3180477911,-1888.487707991,-1899.156616009,-1749.4386161901
gdb_17331,CC12CN1CC1NC21,3.4759,2.17976,1.82676,2.241,70.78,-0.2183,0.0739,0.2922,808.92,0.155899,-343.939463,-343.932698,-343.931754,-343.969864,27.536,-1686.982017911,-1698.7346339721,-1708.811173494,-1565.570949082
gdb_97663,CCC#CC1(O)CC1C,2.86702,0.79771,0.68931,1.568,90.18,-0.2255,0.0402,0.2657,1746.1956,0.179635,-387.056616,-387.045889,-387.044945,-387.093422,38.705,-2017.1810187651,-2029.1143574181,-2040.969257446,-1877.65125507
gdb_11423,CCN1CCC(=O)C1,3.74232,1.42833,1.184,2.4552,71.49,-0.2103,-0.017,0.1933,1067.1146,0.16556,-365.079339,-365.071177,-365.070233,-365.112375,30.327,-1786.683785376,-1798.448324108,-1809.117859635,-1660.292805123
gdb_29032,Cc1cnccnc1=O,2.61514,1.75104,1.17942,2.8892,78.52,-0.2511,-0.0925,0.1586,1024.2842,0.113012,-416.836577,-416.828837,-416.827893,-416.868903,28.488,-1582.581463054,-1591.0565996081,-1599.353523606,-1479.737130517
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_106398,OCC12CC(O1)C1OC21,3.5032,1.45052,1.28151,2.5557,66.4,-0.2536,0.0641,0.3177,1000.2412,0.136243,-458.890747,-458.883572,-458.882627,-458.922291,28.792,-1640.4302627461,-1651.0370473731,-1660.5193358721,-1523.828422893
gdb_119938,CN1C(CCO)C1C#N,2.53141,0.96859,0.85555,4.2807,76.97,-0.2483,0.0137,0.2621,1417.5443,0.157817,-419.178754,-419.168776,-419.167832,-419.214211,35.238,-1796.6153703191,-1807.240352707,-1817.909260725,-1668.993844917
gdb_18337,O=C1OCC2CCC12,3.28807,2.3327,1.60271,4.3754,63.45,-0.2601,0.0106,0.2707,806.6173,0.132909,-383.776127,-383.769657,-383.768713,-383.806993,24.714,-1609.029084877,-1619.189710605,-1628.080258117,-1501.384935999
gdb_39392,C1C2CCOC3CC12C3,2.3877,2.09226,1.43219,1.064,82.23,-0.2384,0.084,0.3223,983.0276,0.185652,-387.043866,-387.036759,-387.035815,-387.074755,30.493,-2009.180279015,-2023.3852002481,-2035.240100276,-1865.937544567
gdb_68239,OC12CC(C1)C1CC2C1,2.67901,1.82079,1.59687,1.2772,80.71,-0.249,0.0797,0.3287,955.4799,0.186772,-387.037655,-387.030955,-387.030011,-387.068108,30.05,-2005.282820616,-2019.7431380121,-2031.59803804,-1861.766492244
gdb_25479,c1ccnc(c1)NC=N,5.2939,0.9713,0.82072,2.3894,87.07,-0.2163,-0.027,0.1893,1339.253,0.127973,-397.002025,-396.994526,-396.993582,-397.034388,28.292,-1674.130633591,-1683.645552558,-1692.535472561,-1564.571954754
gdb_44223,N=C1OC2C1NC21CC1,4.1784,1.24563,1.15483,3.5614,74.39,-0.2318,0.018,0.2498,1091.9892,0.136838,-417.950355,-417.942956,-417.942012,-417.982363,29.175,-1653.635562142,-1664.101784753,-1673.584700761,-1537.220719971
gdb_85825,CC1CC(O)(C#N)C1C,1.98292,1.43043,1.35319,3.0613,78.7,-0.2845,0.012,0.2965,1137.512,0.169195,-403.158348,-403.148586,-403.147641,-403.19241,36.531,-1932.4145930091,-1944.0642975941,-1955.325574108,-1797.540318585
gdb_89967,CC1CC2(COC2)C1=O,3.31234,1.16266,1.01866,3.2378,76.09,-0.2395,-0.0299,0.2096,1231.2624,0.158038,-423.012644,-423.003734,-423.00279,-423.047047,32.211,-1853.2549601681,-1864.5507496771,-1875.219657695,-1725.3322304461
gdb_5346,C#Cc1ncncn1,6.46088,1.63923,1.3075,0.6692,66.65,-0.2764,-0.0779,0.1986,844.2441,0.073895,-356.45202,-356.445871,-356.444927,-356.482395,22.307,-1233.530836822,-1239.44950171,-1245.375069197,-1158.593712042
gdb_120982,CCCN1CC2OCC12,4.9436,0.79961,0.75377,2.0398,83.62,-0.2114,0.0759,0.2873,1597.7149,0.194052,-404.296585,-404.287525,-404.28658,-404.330953,33.767,-2018.816934728,-2032.6842561191,-2045.131524643,-1870.7637162861
gdb_28388,NC1=CC=C(O)OC1=N,3.2253,1.41609,0.9851,1.3504,77.1,-0.1757,-0.0216,0.154,1121.123,0.113588,-453.985096,-453.977154,-453.97621,-454.017191,30.985,-1539.102619462,-1547.450371689,-1555.747295687,-1435.857308674
gdb_93262,CC1(C)C(O)COC1=N,1.96228,1.76583,1.39959,3.9036,75.69,-0.254,0.0337,0.2877,1063.5478,0.170329,-440.309457,-440.300145,-440.299201,-440.342966,35.389,-1890.5609977271,-1902.492453853,-1913.754357876,-1755.083687154
gdb_41618,C1CC2=CC3COC3C12,3.37722,1.59267,1.33803,1.153,81.52,-0.2277,0.0155,0.2432,1003.6647,0.162051,-385.851806,-385.84496,-385.844016,-385.882913,28.045,-1889.0035203891,-1901.5951159831,-1912.264024001,-1759.268544675
gdb_26217,Cc1ccc([nH]1)C(C)C,3.61647,0.98936,0.83721,1.8254,91.35,-0.1853,0.0485,0.2338,1476.5253,0.194113,-367.269441,-367.259504,-367.25856,-367.304491,37.066,-2138.459683195,-2151.7773067021,-2164.225202735,-1991.0904495631
gdb_128486,Cc1c(n(nn1)C)OC,2.16931,1.77733,1.00106,4.7344,75.72,-0.2196,0.0173,0.2368,1180.9994,0.146816,-435.259873,-435.250211,-435.249267,-435.295328,33.05,-1698.9141015461,-1708.848196525,-1718.924108538,-1577.668695093
gdb_100414,CC#CCN=C(CO)N,2.89161,0.78466,0.67538,2.6085,82.23,-0.23,0.0257,0.2557,1706.6112,0.157554,-419.181525,-419.170749,-419.169805,-419.218976,37.458,-1798.3541977581,-1808.4784279641,-1819.147335982,-1671.983925302
gdb_118770,CC1(C)NC1(C)CCO,2.39531,1.19884,0.96955,2.0193,86.15,-0.221,0.0668,0.2877,1364.7423,0.215085,-405.530856,-405.519775,-405.518831,-405.566929,41.205,-2165.4814757531,-2179.857706943,-2193.491594986,-2005.1271983841
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_57311,CC(C)(C)C(=N)NC=O,2.98112,1.0235,0.91775,4.5213,81.32,-0.248,-0.0194,0.2286,1377.34,0.180718,-420.451364,-420.440891,-420.439947,-420.486988,38.281,-1967.3379788951,-1979.4294498161,-1991.2843498441,-1826.4502857241
gdb_61461,CC(OC(N)=O)C1CC1,3.01794,0.95597,0.84928,2.3926,76.01,-0.2633,0.0607,0.3239,1440.0092,0.169794,-440.32566,-440.315742,-440.314798,-440.361333,36.188,-1900.7285260541,-1912.279711726,-1923.541615749,-1766.609144957
gdb_110493,OCC1C2C=CC3C2N13,3.10753,1.47439,1.36526,2.5191,74.71,-0.2306,-0.0052,0.2254,1004.5892,0.149493,-401.889902,-401.882643,-401.881699,-401.921622,29.158,-1764.3049319091,-1775.7481860331,-1785.824098046,-1641.331993179
gdb_82345,NC1C2CC2NC1C#N,2.32049,1.68862,1.34616,4.1261,74.05,-0.2248,0.0218,0.2466,1017.4775,0.150503,-398.113521,-398.105482,-398.104537,-398.145933,31.369,-1743.752757141,-1754.705926736,-1764.78121124,-1620.853864473
gdb_125372,Cc1c[nH]nc(c1=O)N,2.43416,1.81516,1.04696,3.7742,77.54,-0.1991,-0.0232,0.1759,1091.0256,0.126172,-434.115984,-434.107719,-434.106775,-434.14853,31.462,-1608.965078959,-1617.998698523,-1626.888618526,-1499.265210597
gdb_122931,CCCCCC(C)C=O,4.20917,0.495,0.46166,2.8641,91.62,-0.2439,-0.0172,0.2267,2438.407,0.225887,-389.517417,-389.505581,-389.504636,-389.556462,40.98,-2305.6525536461,-2320.4441957941,-2334.670452333,-2140.7858590581
gdb_121520,CC[NH2+]CC#CC([O-])=O,3.46933,0.60165,0.5379,5.5499,79.53,-0.2452,-0.0376,0.2076,2026.523,0.145858,-439.075034,-439.064734,-439.06379,-439.113008,35.123,-1743.8010753341,-1753.3354470801,-1763.411359093,-1624.4965542181
gdb_88059,CC1NC11CNC1C=O,2.20838,1.41722,1.06,1.8168,77.03,-0.2358,-0.0299,0.2059,1201.1395,0.1583,-419.16412,-419.154992,-419.154048,-419.198522,33.222,-1787.432403613,-1798.590768651,-1809.259676669,-1659.1488562161
gdb_45739,C1CC2(C1)C(=O)NC=N2,2.86589,1.68945,1.27688,2.1609,73.42,-0.2434,-0.0207,0.2228,999.1481,0.138156,-418.049323,-418.041781,-418.040837,-418.081477,28.934,-1715.738872854,-1726.115361678,-1735.598277686,-1599.415646997
gdb_60514,OC(C1CO1)C(=O)C#C,2.59748,1.27362,1.00347,3.5955,69.06,-0.2668,-0.0765,0.1902,1175.6308,0.109282,-457.70681,-457.697861,-457.696917,-457.74121,31.941,-1525.3507597271,-1533.0672379,-1541.364161898,-1423.9120473501
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_40829,C1CN1C2COCOC2,3.83829,1.08732,0.90337,1.6229,75.39,-0.2441,0.0823,0.3264,1298.2704,0.172798,-440.247067,-440.239053,-440.238109,-440.279867,30.845,-1851.4107112171,-1864.1566740251,-1875.418578048,-1715.488496763
gdb_116972,C(CC#N)C#CCCO,13.41829,0.39214,0.38463,4.0719,83.33,-0.2623,0.0238,0.2861,2661.1236,0.145746,-401.935225,-401.924552,-401.923608,-401.975372,35.461,-1792.7455223161,-1802.0464607141,-1812.122372727,-1675.0606019291
gdb_132639,c1c(c(nc(n1)O)F)N,3.21663,1.42486,0.9885,2.8446,64.8,-0.2171,-0.0351,0.1821,1076.7193,0.090678,-494.096989,-494.089706,-494.088762,-494.128645,27.836,-1364.152482753,-1371.136030414,-1378.246962402,-1273.781774118
gdb_124328,CC(=O)n1ccc(n1)O,3.93499,1.17052,0.90718,1.7424,71.32,-0.2412,-0.038,0.2031,1205.9176,0.112945,-454.002786,-453.994736,-453.993792,-454.035724,29.604,-1550.2032536721,-1558.483234927,-1566.780158925,-1447.486932971
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_58472,CC(O)C1(C)CC1(C)C,2.3305,1.23017,1.09323,1.2579,89.45,-0.2498,0.0722,0.322,1321.8071,0.225609,-389.48832,-389.476911,-389.475967,-389.524004,42.954,-2287.393924273,-2302.453512764,-2316.680396812,-2120.418171936
gdb_95301,CC1CCC2CCC1C2,2.45503,1.59846,1.38905,0.0537,90.14,-0.2823,0.0719,0.3542,1114.8967,0.233895,-352.396335,-352.388323,-352.387379,-352.428182,33.823,-2366.3483616711,-2383.5402257441,-2397.767109792,-2197.2208809731
gdb_131775,OCC1CN2N=CN=C12,3.47061,1.34125,1.03475,2.752,70.15,-0.2601,0.0089,0.269,1112.2397,0.126969,-434.04184,-434.034242,-434.033298,-434.074909,27.521,-1562.439051663,-1571.8912197301,-1580.781139733,-1453.067370508
gdb_95956,CC1COCC11CCO1,2.47285,1.53617,1.15219,2.5806,77.44,-0.2333,0.0737,0.307,1144.3571,0.183279,-424.214096,-424.205514,-424.20457,-424.248045,32.528,-1979.3252833221,-1992.604001271,-2004.458901299,-1837.746702742
gdb_85944,CC1(C)CC=CC(O)C1,2.46322,1.30331,1.08452,1.7443,86.48,-0.2424,0.0163,0.2587,1250.5882,0.205758,-388.314016,-388.304626,-388.303682,-388.347255,37.452,-2178.359215451,-2192.9086391251,-2205.949531163,-2023.2201653811
gdb_97678,CCC#CC1(CC1)CC,2.44827,0.84582,0.70623,0.081,96.73,-0.2251,0.0575,0.2827,1753.3846,0.20385,-351.131322,-351.120425,-351.119481,-351.170133,39.214,-2200.3929389681,-2213.9973340881,-2227.038226126,-2049.0063927181
gdb_114029,OCC1OC1CNC=O,5.27109,0.63027,0.61114,1.9936,71.0,-0.2586,0.0235,0.2821,1786.1726,0.146501,-476.214617,-476.204896,-476.203951,-476.251219,33.601,-1694.7148113181,-1704.6118832661,-1714.68716777,-1574.293324182
gdb_96230,OC1COCC=CC1=O,2.48917,1.64861,1.10831,3.9686,71.77,-0.2536,-0.0553,0.1983,1079.9175,0.136318,-458.972711,-458.964781,-458.963837,-459.005526,30.148,-1691.8634104221,-1701.996425754,-1711.479341762,-1576.059134508
gdb_59124,CC(O)C1C2C3CC1N23,3.33833,1.25746,1.10255,1.417,77.25,-0.2385,0.0628,0.3013,1166.9236,0.171502,-403.085942,-403.077653,-403.076709,-403.119024,32.168,-1886.9791763551,-1899.553201697,-1910.81510572,-1751.4899431111
gdb_120414,COCC1OC(=N)C1N,3.17796,0.9313,0.79824,2.0891,74.35,-0.2504,0.0187,0.2691,1474.7031,0.158588,-456.319099,-456.309302,-456.308358,-456.354684,34.373,-1748.0072681611,-1758.745202169,-1769.4141101871,-1620.2100402391
gdb_18567,O=C1OC2CCNC12,3.81497,2.07154,1.67848,4.967,59.87,-0.2444,0.0036,0.248,783.8483,0.121843,-399.825513,-399.819291,-399.818347,-399.855955,24.072,-1491.4150730071,-1500.842140714,-1509.139692221,-1389.88223428
gdb_50833,O=C[CH-]C(=O)C1CC[NH2+]1,4.98095,0.76645,0.71502,7.1553,81.27,-0.2237,-0.0332,0.1905,1565.6991,0.148114,-439.082493,-439.07385,-439.072906,-439.116529,31.433,-1748.4816649651,-1759.055819124,-1769.131731137,-1626.7060134071
gdb_17848,O1CC2(C1)C1CC2C1,4.62416,1.79708,1.55604,1.9186,71.38,-0.242,0.0779,0.3198,858.3303,0.155486,-347.725741,-347.719193,-347.718249,-347.756542,25.88,-1713.7446492521,-1725.634062275,-1735.710601797,-1592.944774189
gdb_109149,CC1(O)CC=C(CO)C1,3.6368,0.91924,0.87377,1.9143,80.56,-0.2329,0.0283,0.2612,1426.1321,0.181131,-424.23905,-424.229403,-424.228459,-424.27342,36.764,-1994.9841429081,-2007.5945637721,-2019.4494638,-1853.6697436171
gdb_37612,C1C2C3C4C5C(C1N35)N24,3.11754,2.57809,2.33285,0.4472,72.43,-0.1989,0.0624,0.2613,719.1234,0.140953,-380.781242,-380.776324,-380.77538,-380.810166,22.549,-1684.1914853881,-1696.2151853371,-1705.698101345,-1566.0974291331
gdb_126828,CCn1c(=NC)ocn1,2.31717,1.49194,0.98447,1.0113,77.22,-0.2024,0.0068,0.2092,1231.9475,0.147039,-435.273066,-435.263617,-435.262673,-435.309437,32.413,-1707.192827783,-1717.260582179,-1727.336494192,-1586.522219574
gdb_62392,CC1(C#N)C2CN1CC2,2.50006,1.84983,1.38415,3.9025,78.53,-0.2468,0.0126,0.2594,993.2221,0.161589,-382.050184,-382.04243,-382.041486,-382.082014,30.91,-1852.612390952,-1864.6335808651,-1875.302488883,-1722.9709140791
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_107919,CCC12CC3C1N2C3C,3.45429,1.18732,1.09043,1.4413,86.05,-0.2303,0.0856,0.3159,1251.5136,0.194347,-367.160884,-367.152187,-367.151242,-367.194017,34.051,-2070.3391886821,-2084.4349233491,-2096.882191873,-1921.7670202971
gdb_113313,CCC1CC1(NC)C#N,2.39831,1.06783,0.85378,5.0424,84.83,-0.2332,0.0328,0.266,1455.5007,0.181272,-383.263483,-383.253088,-383.252143,-383.299271,37.448,-1986.116813229,-1998.2578573611,-2010.11212988,-1845.588055206
gdb_87249,CC1CC1(C)COC=O,4.4785,0.74272,0.71209,4.2338,81.39,-0.2707,0.0108,0.2816,1644.7352,0.179911,-424.243237,-424.232909,-424.231965,-424.279489,36.722,-1997.6115230911,-2009.7946103261,-2021.649510354,-1857.4780957381
gdb_89788,CN1CC2(CN2)C1C=O,1.87077,1.7018,1.00264,4.2241,77.58,-0.225,-0.0239,0.2011,1215.2571,0.157762,-419.153935,-419.144848,-419.143904,-419.188269,33.033,-1781.041224448,-1792.2253173551,-1802.894225373,-1652.715006439
gdb_6009,CC(O)(C#N)C(N)=N,2.60175,1.91301,1.542,3.4327,62.81,-0.2704,-0.0137,0.2567,886.419,0.117562,-395.993968,-395.985238,-395.984294,-396.02686,32.018,-1436.246991763,-1444.099639389,-1452.397190896,-1335.89135992
gdb_80389,CC1C2CC(C)(O)C12O,2.17915,1.58539,1.35407,0.8455,78.58,-0.2455,0.0729,0.3184,1101.4186,0.180005,-424.199371,-424.189654,-424.18871,-424.232796,37.831,-1970.0852132971,-1982.6517085311,-1994.5066085591,-1828.1778180011
gdb_79479,CC1C2C3NC2C13C#N,2.20422,1.91965,1.21672,5.3499,77.63,-0.2475,0.017,0.2645,1035.9615,0.136878,-380.791162,-380.783613,-380.782669,-380.823113,29.278,-1690.416374668,-1700.7890984381,-1710.272014446,-1574.221788156
gdb_90042,CC1CC23CC(C)(O2)C13,2.82535,1.58286,1.26488,1.6594,84.33,-0.2228,0.076,0.2988,1094.551,0.180983,-386.978189,-386.969765,-386.96882,-387.010433,34.061,-1967.9673704221,-1981.3458623021,-1993.200134821,-1825.5749106691
gdb_113709,COC1CC1C(C)(C)O,2.35934,1.26654,1.0556,1.868,82.42,-0.2371,0.065,0.3021,1287.4733,0.202615,-425.401954,-425.391351,-425.390407,-425.436771,40.191,-2096.8652491301,-2110.6528768781,-2123.693768916,-1942.4603845901
gdb_114585,OCC1CC2CC12C#C,2.57095,1.20507,0.96134,1.2225,83.48,-0.2302,0.039,0.2692,1272.3076,0.15801,-385.822533,-385.813476,-385.812532,-385.856297,34.476,-1870.6344494321,-1881.8386226271,-1892.507530645,-1742.566765131
gdb_132097,CC1=C(F)NC(=N)N=C1,3.04811,1.41645,0.9729,3.4833,74.73,-0.2094,-0.0457,0.1638,1137.292,0.113345,-458.138982,-458.13098,-458.130035,-458.172202,29.274,-1526.836701039,-1535.1468027261,-1543.4430992151,-1424.3324783801
gdb_72135,CC12OC3CC1OC23C,2.13156,2.06036,1.7289,0.2661,74.26,-0.2388,0.0843,0.3231,942.0324,0.15882,-422.993907,-422.986138,-422.985194,-423.025575,31.227,-1841.497324035,-1853.509101313,-1864.178009331,-1711.8583571981
gdb_16987,C1OC23CN(CC2)C13,3.95244,2.20052,2.08138,0.8284,67.71,-0.2222,0.0383,0.2605,736.2481,0.14447,-363.711312,-363.70542,-363.704476,-363.740836,25.038,-1556.0861505471,-1567.498029221,-1576.981572738,-1440.862320458
gdb_42061,C1C=CC=CC=CCO1,2.08364,1.8904,1.13392,1.2367,88.1,-0.2147,-0.0582,0.1565,1101.8068,0.161875,-385.872966,-385.865141,-385.864197,-385.905107,30.836,-1902.2816108291,-1914.2588751121,-1924.92778313,-1773.195479421
gdb_114563,CCC1CC2CC12C#N,2.54914,1.19777,0.95793,4.3447,84.66,-0.2664,0.0198,0.2862,1306.7034,0.171336,-366.010774,-366.001892,-366.000948,-366.044475,33.507,-1976.4864326061,-1988.6889726201,-1999.950876643,-1841.641651105
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_132217,OC1=CC(=N)N=C(F)O1,2.05229,1.89542,0.98537,4.0936,61.56,-0.2367,-0.0235,0.2132,1061.8518,0.077586,-513.942454,-513.935285,-513.93434,-513.974326,26.64,-1279.451317933,-1285.617848876,-1292.13515735,-1195.953715375
gdb_42516,O=C1C(CC1C#C)C#C,3.77851,1.03118,0.88786,2.4427,80.31,-0.242,-0.0362,0.2057,1276.3265,0.109221,-383.423273,-383.414389,-383.413445,-383.457546,32.496,-1620.78044592,-1628.5389671961,-1636.835891194,-1519.7740872441
gdb_128316,Cc1c(c(n[nH]1)NC)N,3.18529,1.21278,0.89406,2.725,80.91,-0.1773,0.0411,0.2184,1316.6874,0.160115,-415.40391,-415.393768,-415.392824,-415.439073,35.897,-1777.027676884,-1787.549120287,-1798.218028305,-1648.86147367
gdb_103759,COC1(C)CC1(C)OC,2.97759,1.11657,0.96157,1.4571,83.38,-0.2384,0.0891,0.3275,1360.8806,0.201263,-425.397063,-425.385853,-425.384909,-425.432914,40.596,-2093.7961026111,-2107.2028323961,-2120.243724434,-1940.0400823771
gdb_107630,CCC12OC1CCC2C,2.15605,1.49191,1.17917,1.796,84.38,-0.2497,0.0804,0.3302,1214.5324,0.205976,-388.305685,-388.296397,-388.295453,-388.339513,35.864,-2173.131437972,-2187.744867564,-2200.785759602,-2018.361990703
gdb_103919,CC12CC(O)(CO)C1O2,3.48285,1.10848,1.04681,1.1619,71.71,-0.2469,0.0576,0.3044,1225.2145,0.156576,-460.123058,-460.113763,-460.112819,-460.156704,35.305,-1785.8648861311,-1796.918457166,-1807.5873651841,-1657.211108424
gdb_15348,CCC1OC1CC#N,6.15873,0.91968,0.88807,5.0874,69.65,-0.2811,0.0297,0.3109,1314.8216,0.140875,-363.861483,-363.852782,-363.851838,-363.895744,30.331,-1650.3198045861,-1659.969010479,-1669.452553996,-1538.06848463
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_123705,C1C2OC3=CN=NN3C12,4.21456,1.69674,1.32551,5.1015,66.22,-0.2356,0.0056,0.2412,896.9815,0.103919,-432.827455,-432.821494,-432.82055,-432.85779,23.86,-1428.253154612,-1436.955449424,-1444.659377417,-1330.5368256231
gdb_2765,CC1CCC1C=O,3.72207,2.2633,1.60962,2.9436,64.62,-0.2434,-0.0203,0.223,802.9428,0.147698,-309.720334,-309.712874,-309.711929,-309.752146,26.966,-1614.199759037,-1624.627703599,-1634.111247116,-1503.161413978
gdb_8471,CC12CC1(O)C(=N)O2,3.0116,2.12165,1.59602,2.4822,63.6,-0.257,0.0189,0.2759,839.1533,0.117274,-399.76935,-399.761663,-399.760719,-399.800936,28.888,-1456.17228504,-1464.680052062,-1472.977603569,-1355.357316609
gdb_10697,CC(C)C1(CN1)C=O,2.44175,1.95579,1.38397,2.9488,71.64,-0.246,-0.0228,0.2232,981.4509,0.163988,-365.052393,-365.043584,-365.042639,-365.085441,32.622,-1769.774927862,-1781.1334682711,-1791.802376289,-1643.3914777171
gdb_133195,CC1=NNC(=N)C=C1F,3.09402,1.38659,0.96318,2.3151,74.9,-0.2134,-0.0525,0.1609,1145.1613,0.112967,-458.110646,-458.102821,-458.101877,-458.142992,29.622,-1509.055606015,-1517.476776795,-1525.773700793,-1406.00294049
gdb_73938,CC1=C(CNC1=O)C#C,3.12372,1.29556,0.92625,3.5228,83.3,-0.2435,-0.049,0.1945,1202.4476,0.123247,-400.780847,-400.771839,-400.770894,-400.814882,32.447,-1696.214557828,-1704.7831932231,-1713.672485717,-1588.065264205
gdb_14806,C#CC1CNC1C#N,2.54205,2.19116,1.32061,4.6547,67.5,-0.2555,0.0052,0.2607,904.1449,0.107209,-341.530357,-341.52276,-341.521816,-341.562548,27.476,-1430.949560785,-1438.6258783821,-1446.330433884,-1337.40365661
gdb_33799,N#CC12CC(COC1)O2,3.61405,1.41583,1.2231,3.9304,68.92,-0.2616,-0.0039,0.2577,1008.7663,0.125901,-437.871559,-437.864428,-437.863484,-437.903019,27.791,-1616.461301473,-1626.207143752,-1635.097063755,-1506.440148503
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_56616,OC(C#N)C(C=O)C#N,2.0402,1.38161,0.89095,2.9894,64.21,-0.2969,-0.0743,0.2226,1210.8798,0.086412,-452.754929,-452.745584,-452.74464,-452.79026,31.207,-1395.0133753731,-1400.703626985,-1407.814558973,-1307.169645481
gdb_103279,CC1OC2C1C2(C)CO,3.83907,0.98758,0.94229,2.122,79.07,-0.2325,0.0672,0.2997,1350.0303,0.180498,-424.182688,-424.173046,-424.172102,-424.216851,36.199,-1959.6164806501,-1972.230039059,-1984.084939087,-1818.1721869961
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_69661,OC12CC1C1(COC1)C2,4.05875,1.12007,1.03703,2.5291,75.09,-0.243,0.0726,0.3155,1188.0745,0.158679,-422.964844,-422.956599,-422.955654,-422.997945,31.743,-1823.2600299681,-1834.973112962,-1845.641393471,-1694.520283528
gdb_83158,CC1C2CCC(=O)CN12,2.52777,1.47526,1.27059,2.4813,78.11,-0.2145,-0.0156,0.1989,1093.4923,0.171762,-403.148884,-403.140461,-403.139517,-403.182451,32.285,-1926.4758478331,-1938.9657869691,-1950.227690992,-1791.2909564541
gdb_80099,OC1C2C=CCC(O)C12,2.22834,1.80001,1.4073,2.2584,75.39,-0.24,0.0079,0.2479,1004.568,0.160836,-423.018319,-423.010274,-423.00933,-423.050813,32.087,-1856.8160737431,-1868.654658537,-1879.323566555,-1727.69542934
gdb_28761,OC1=NC=C(OC=N)O1,5.14699,0.9265,0.81757,2.8387,63.19,-0.2316,0.0008,0.2324,1311.7537,0.089303,-489.901493,-489.893727,-489.892783,-489.935462,27.415,-1350.3077516861,-1356.9882125,-1364.099144488,-1261.353330864
gdb_100554,CCC(O)C(=O)N1CC1,2.70461,1.12384,0.84331,3.6933,77.23,-0.2564,-0.0096,0.2468,1395.6314,0.169369,-440.284832,-440.274984,-440.27404,-440.320599,35.384,-1875.1085886021,-1886.703699904,-1897.965603927,-1741.048193351
gdb_60329,CC(C)COC(=N)C=O,4.25761,0.69838,0.62903,2.5845,78.66,-0.2688,-0.075,0.1938,1788.3312,0.168138,-440.306993,-440.296584,-440.295639,-440.34338,36.465,-1889.0148155511,-1900.257894304,-1911.519170818,-1755.3434758801
gdb_7327,CCNC(=O)C(=O)C,4.23064,1.15367,0.96952,1.3578,67.31,-0.2386,-0.0596,0.179,1228.3496,0.140065,-401.059241,-401.049789,-401.048845,-401.094832,32.078,-1637.738876645,-1646.91619577,-1656.399739287,-1526.066119987
gdb_67686,OC12C3COC1=NCC23,2.28127,2.20226,1.68006,2.9615,68.16,-0.2431,-0.0307,0.2124,870.0605,0.125554,-437.814015,-437.807197,-437.806253,-437.844799,27.67,-1580.3519235771,-1590.294176173,-1599.1840961761,-1469.906574523
gdb_115131,COC1CCC(=O)C1=O,2.46048,1.46131,1.10779,3.8681,69.78,-0.2271,-0.0917,0.1354,1128.1034,0.134574,-458.984024,-458.975258,-458.974314,-459.017992,31.462,-1698.9624197391,-1708.570837547,-1718.053753555,-1583.881661702
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_49080,O=CC12COC3C1NC23,2.90547,1.75501,1.25737,2.8336,68.72,-0.241,-0.0337,0.2073,964.1774,0.125605,-437.818451,-437.811615,-437.810671,-437.849828,26.726,-1583.1355535011,-1593.0665109351,-1601.956430938,-1473.062317284
gdb_122933,CCCCCN(C)C=O,4.94405,0.50098,0.48292,4.0018,88.97,-0.2383,0.0336,0.2719,2351.3124,0.215841,-405.585906,-405.574469,-405.573525,-405.624149,39.488,-2200.0258462031,-2214.1786841891,-2227.812572232,-2041.0332633641
gdb_43352,O=C1C=CC2CCC=C12,3.12214,1.5838,1.09901,3.8584,82.26,-0.2354,-0.0605,0.1749,1071.0158,0.138588,-384.730696,-384.723745,-384.722801,-384.762024,27.634,-1813.3485253131,-1824.097126974,-1833.580042982,-1697.1231908601
gdb_48318,O=CC1(C#C)C2COC12,2.79368,1.53188,1.15155,3.0293,73.77,-0.2388,-0.0322,0.2066,1044.958,0.110017,-420.545755,-420.537633,-420.536689,-420.578385,30.339,-1560.9631504951,-1569.1992061201,-1577.496130118,-1458.6697708601
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_7305,CC(CC=O)C(N)=O,4.19243,1.11916,0.92503,4.2308,66.01,-0.2502,-0.0213,0.2289,1204.5297,0.139688,-401.047006,-401.037583,-401.036639,-401.082437,32.523,-1630.0613040301,-1639.256820916,-1648.740364433,-1518.2881459321
gdb_109120,CNC1=NCC(=O)N1C,3.19219,1.28226,0.93164,4.1951,75.57,-0.221,0.0106,0.2317,1240.1094,0.14831,-435.323899,-435.314643,-435.313699,-435.357997,32.921,-1739.09099278,-1749.279856413,-1759.355768426,-1616.994056614
gdb_129081,N=C1C=NOC(=N)N=C1,3.20339,1.52626,1.1249,3.1022,73.62,-0.2725,-0.1096,0.1629,1013.9472,0.089546,-448.866572,-448.85929,-448.858346,-448.899116,26.722,-1304.195252821,-1311.179427991,-1318.290359979,-1214.24246518
gdb_35320,N#CC1CC2(CC2)C=C1,4.33859,1.01103,0.91476,4.4243,83.58,-0.2449,-0.0001,0.2448,1287.1044,0.1489,-364.827591,-364.819613,-364.818668,-364.860568,30.698,-1861.880071373,-1872.8727740351,-1882.948058539,-1739.951935128
gdb_35078,N#CC1N=C2NC3C1C23,4.07222,1.36849,1.29327,6.6629,71.61,-0.2534,-0.0818,0.1716,965.6798,0.10129,-395.589652,-395.583036,-395.582092,-395.620744,26.101,-1415.705484648,-1423.997388574,-1431.701316567,-1318.720203644
gdb_14665,CC#CCC#CCO,5.61276,0.62906,0.58844,1.429,78.09,-0.2424,0.032,0.2744,1869.6309,0.127153,-346.538652,-346.528447,-346.527503,-346.577309,32.925,-1596.6872378651,-1604.5047449871,-1613.395292499,-1494.1880352781
gdb_81790,CC12OC1C(O)C21CC1,2.13047,1.90685,1.22989,2.1931,75.21,-0.2442,0.0821,0.3263,1066.292,0.157707,-422.976279,-422.967693,-422.966749,-423.009092,33.354,-1830.435595383,-1841.9346978081,-1852.603605826,-1701.5151263511
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_71290,CC12CC3C(COC1)C23,2.57085,1.87711,1.42266,1.434,81.41,-0.2324,0.091,0.3234,1004.3386,0.184804,-387.069607,-387.062094,-387.06115,-387.100904,31.286,-2025.3329881841,-2039.2831407631,-2051.138040791,-1882.3462774081
gdb_32862,CCOc1[nH]cc(n1)N,4.47255,0.89999,0.75703,1.7804,76.12,-0.1695,0.0635,0.2331,1498.052,0.148304,-435.30454,-435.29517,-435.294226,-435.339155,33.983,-1726.943046049,-1737.060373656,-1747.136285669,-1605.1705320361
gdb_113761,CCC1NC1C(O)C=O,3.81226,0.79919,0.73107,2.3982,77.37,-0.2531,-0.0354,0.2176,1595.511,0.169041,-440.268079,-440.258155,-440.25721,-440.303941,35.579,-1864.595930325,-1876.143350943,-1887.404627457,-1730.595148429
gdb_29333,Cc1c(c(co1)N)C#C,2.03799,1.84705,0.97586,1.212,81.73,-0.195,0.0006,0.1956,1163.0306,0.123182,-400.752643,-400.743636,-400.742691,-400.786099,33.533,-1678.516293992,-1687.0855568961,-1695.97484939,-1570.0036726581
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_36126,C#CCC12CC1CC=C2,3.87241,1.10292,0.98478,0.7814,86.11,-0.229,0.0207,0.2497,1246.7015,0.159105,-348.719843,-348.711567,-348.710623,-348.752815,32.562,-1942.8714029851,-1954.5662882181,-1965.235196236,-1814.5627552281
gdb_87704,CC1C(O)CC11CN1C,2.78772,1.24694,1.06602,0.8174,83.09,-0.2215,0.069,0.2905,1242.7528,0.192351,-404.304793,-404.294974,-404.29403,-404.339252,37.095,-2023.9675286001,-2037.3585706601,-2049.806466693,-1875.971413477
gdb_81691,CC1OC2CC(O1)C2O,2.77131,1.56664,1.48131,1.9325,70.31,-0.2392,0.0755,0.3147,996.6836,0.159563,-460.138651,-460.130601,-460.129657,-460.170984,31.735,-1795.6496339681,-1807.4844537081,-1818.1533617261,-1666.1719369441
gdb_48208,O=CC(C1CC1)N1CC1,2.00491,1.45449,0.9175,2.5303,80.16,-0.2434,-0.0219,0.2215,1299.1145,0.169225,-403.104571,-403.095244,-403.0943,-403.139742,33.756,-1898.6690415161,-1910.591712516,-1921.853616539,-1764.4906745731
gdb_128200,Cc1cc(n(n1)C)NC,2.52144,1.31949,0.88167,3.1707,84.77,-0.1931,0.0463,0.2394,1352.4054,0.171134,-399.352736,-399.342805,-399.34186,-399.387788,35.337,-1893.519702662,-1905.0627307171,-1916.324007231,-1758.906471982
gdb_18883,C1C2OC3CC1CC23,3.29392,2.66646,2.46584,1.7831,69.04,-0.2318,0.088,0.3198,697.4757,0.158557,-347.812412,-347.807066,-347.806122,-347.841427,23.618,-1768.131481791,-1780.775160632,-1790.851700154,-1646.210875654
gdb_1801,CC(=O)C1(CC1)O,3.94033,2.5484,1.79123,2.3978,57.9,-0.2381,-0.0129,0.2252,725.8809,0.122687,-345.660927,-345.653313,-345.652368,-345.69255,27.792,-1440.5880990251,-1449.141674204,-1457.439225711,-1342.546092865
gdb_17641,CC(C1CO1)C(N)=O,3.25939,1.41441,1.23373,3.6389,64.56,-0.2469,0.0258,0.2726,1034.4428,0.140663,-401.012724,-401.003679,-401.002734,-401.047357,31.587,-1608.5490404921,-1617.98175578,-1627.464671788,-1496.275130212
gdb_106490,CC1CC2CC1(CO)C2,2.4093,1.51213,1.13644,1.3547,85.1,-0.2622,0.0772,0.3394,1181.2505,0.207253,-388.283551,-388.274744,-388.2738,-388.31652,35.11,-2159.2421537661,-2174.1574151871,-2187.198307225,-2003.9336762661
gdb_62161,CC(CNC=O)OC=N,1.99029,1.12279,0.81822,0.4518,75.32,-0.2557,0.0195,0.2752,1437.4211,0.157615,-456.371889,-456.36149,-456.360546,-456.410047,35.333,-1781.1334682711,-1791.493641861,-1802.162549879,-1654.950821006
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_45753,C1CC1N2C=NCC2=O,3.10089,1.34135,1.01878,2.756,74.97,-0.2356,-0.0168,0.2189,1162.8265,0.137204,-418.036227,-418.028394,-418.02745,-418.069463,29.189,-1707.52101499,-1717.714898695,-1727.197814703,-1591.876753871
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_41563,C1CC2C1C1CC=CC21,2.84582,1.69274,1.56797,0.1627,85.36,-0.2318,0.0257,0.2575,980.3364,0.186079,-349.938096,-349.931152,-349.930208,-349.9692,29.374,-2079.484504848,-2093.7923375571,-2105.647237585,-1936.6327085071
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_3484,OC12C3C4C3C1C24,5.99389,2.93053,2.77446,1.3185,56.01,-0.2188,0.0727,0.2916,541.0403,0.101504,-307.193849,-307.188624,-307.187679,-307.222317,21.551,-1284.510923,-1292.787139201,-1299.898698698,-1198.116111389
gdb_100944,CCC(O)C(CO)CO,2.20819,0.9763,0.80694,2.0946,78.23,-0.2552,0.0584,0.3136,1545.097,0.203896,-462.551843,-462.540635,-462.539691,-462.588456,40.627,-2054.2460928681,-2067.653450162,-2080.6943422,-1900.71221082
gdb_113704,CCC1OC1C(C)(C)C,2.90006,0.94217,0.88799,1.6288,89.55,-0.2535,0.0791,0.3326,1525.2244,0.226002,-389.484983,-389.47388,-389.472936,-389.521183,41.433,-2285.2999267401,-2300.551532985,-2314.778417033,-2118.647969047
gdb_60612,CC(C1[NH2+]C1C)C([O-])=O,2.26162,1.37103,1.09769,6.0375,75.16,-0.2482,0.029,0.2772,1204.1769,0.170327,-440.30738,-440.297867,-440.296923,-440.342168,34.802,-1889.2576615341,-1901.0629883511,-1912.324892374,-1754.5829349721
gdb_27124,NC1=C(OC=N)OC=C1,3.2079,1.19192,0.90722,2.7003,71.12,-0.1999,0.013,0.2128,1231.923,0.112905,-453.952998,-453.944628,-453.943684,-453.986957,30.181,-1518.96083558,-1527.040013955,-1535.336937953,-1416.885201568
gdb_106031,OCC12C3CC(C13)C2=O,2.7277,1.58096,1.23645,3.1681,71.94,-0.2408,0.0013,0.242,1035.1258,0.136221,-421.78867,-421.78083,-421.779886,-421.822067,29.652,-1713.0518793161,-1723.2419979671,-1732.724913975,-1597.868837312
gdb_117274,CCNC(=O)CC#CC,2.25287,0.85061,0.64759,3.967,85.72,-0.2356,0.0375,0.2731,1774.518,0.168512,-403.169435,-403.15825,-403.157305,-403.208758,37.683,-1939.371785292,-1950.12854457,-1961.389821084,-1807.798835717
gdb_76850,OC1C(O)C2C1NC2=O,2.52665,1.67807,1.39378,3.7968,64.37,-0.2424,0.0203,0.2626,959.4525,0.124687,-475.014921,-475.006966,-475.006022,-475.047571,30.247,-1569.7463939681,-1578.974541322,-1587.864461325,-1460.215953036
gdb_37863,N1C2C3OC4C1C4OC23,2.51207,2.24595,2.19613,1.1085,64.83,-0.1846,0.0459,0.2305,777.4384,0.128248,-437.813525,-437.80771,-437.806766,-437.843388,24.837,-1580.0444441671,-1590.61608829,-1599.506008293,-1469.021159324
gdb_103159,CNC1(C)C(C)OC1=O,1.9592,1.56489,1.25947,4.3735,75.13,-0.2328,0.0134,0.2461,1150.0174,0.169242,-440.307399,-440.297491,-440.296547,-440.341917,36.041,-1889.269584205,-1900.827044967,-1912.08894899,-1754.4254302131
gdb_51454,O=COC1C2OC2C1=O,3.29961,1.11432,0.91447,5.2049,61.27,-0.2602,-0.0563,0.204,1199.6008,0.086542,-493.673335,-493.665464,-493.66452,-493.707406,27.133,-1368.0116631031,-1374.6268629811,-1381.737794969,-1279.4814383651
gdb_63734,CC1(C(=O)C2(O1)CC2)C,2.64724,1.35245,1.22121,1.2419,77.82,-0.2429,-0.0255,0.2175,1144.3449,0.155895,-423.024192,-423.014817,-423.013873,-423.058143,34.855,-1860.5014341001,-1871.505431924,-1882.174339942,-1732.29507031
gdb_80022,CN1C2C=CC1C2(C)O,2.28656,1.96379,1.33704,2.0102,80.55,-0.1963,0.0195,0.2158,1028.8242,0.168776,-403.073897,-403.064917,-403.063972,-403.10717,34.988,-1879.42083045,-1891.561247073,-1902.822523587,-1744.051451425
gdb_13608,COC(=O)C1CC1O,4.61393,1.32206,1.17825,2.5381,62.96,-0.2446,0.0026,0.2472,1040.0606,0.129528,-420.895193,-420.887047,-420.886102,-420.928081,29.334,-1547.0682187081,-1556.176511843,-1565.066431846,-1440.436869356
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_111976,CCC1C=CC(O)C1O,2.3622,1.32,1.07579,2.3598,79.53,-0.2516,-0.002,0.2497,1234.4985,0.182927,-424.236646,-424.227441,-424.226497,-424.270581,35.353,-1993.4756112721,-2006.3633911141,-2018.218291142,-1851.8882455661
gdb_87943,OC1CC11CNC(=O)O1,3.97623,1.12427,1.01519,5.013,65.67,-0.2538,0.0531,0.3069,1161.8878,0.124491,-475.048833,-475.040709,-475.039765,-475.082036,30.286,-1591.0264791761,-1600.148577509,-1609.038497512,-1481.8430507211
gdb_33694,N#CC12C3C4CC1N2C34,4.07602,1.48308,1.37131,5.0799,72.89,-0.2513,-0.001,0.2502,935.9737,0.115044,-379.626743,-379.620485,-379.619541,-379.657333,25.389,-1587.584592311,-1596.990324712,-1605.28724871,-1483.906927822
gdb_38392,C1OC2C1C21CC2OC12,4.44334,1.24101,1.20124,2.8661,71.9,-0.2319,0.0654,0.2973,1056.0247,0.13589,-421.724709,-421.717697,-421.716753,-421.756207,27.785,-1672.9157761671,-1683.62547227,-1693.108388278,-1556.5410945721
gdb_103650,CCC1(C)CC(C)C=C1,3.09527,0.97766,0.9768,0.1312,94.76,-0.235,0.0273,0.2624,1446.6774,0.228315,-352.382685,-352.372504,-352.37156,-352.417512,39.256,-2357.782863821,-2373.6136608731,-2387.840544921,-2190.525359943
gdb_64008,CC1(O)CN=C2NCC12,2.74964,1.54922,1.28456,2.5364,75.81,-0.2268,0.0253,0.2521,1045.4766,0.160191,-419.183531,-419.175365,-419.174421,-419.215652,32.526,-1799.6129808121,-1811.3750095081,-1822.043917526,-1669.898085386
gdb_3549,CC1C2C3C1CN23,5.89969,2.64602,2.35388,1.7997,63.12,-0.234,0.0854,0.3195,630.6255,0.138423,-288.571762,-288.566041,-288.565097,-288.60084,22.937,-1509.041173308,-1519.671803277,-1528.562978298,-1402.920616282
gdb_85429,CC1OC(=O)CC1(C)C,2.31011,1.46982,1.17565,4.46,77.74,-0.2595,0.0182,0.2777,1163.2306,0.181659,-424.29209,-424.282883,-424.281939,-424.325427,35.681,-2028.267220268,-2041.1537450921,-2053.0086451201,-1886.30460418
gdb_98764,CNC(=O)C1CC2NC12,3.08625,1.21168,1.01518,4.4628,76.69,-0.2262,0.0364,0.2626,1225.9737,0.160579,-419.193171,-419.184448,-419.183504,-419.227307,32.055,-1805.662167572,-1817.074673755,-1827.743581773,-1677.211702781
gdb_101056,CCC(C)C1(CO1)C#N,2.1744,1.30554,0.94114,3.8209,79.56,-0.2961,0.0063,0.3024,1315.3537,0.168823,-403.145213,-403.135238,-403.134293,-403.180501,36.121,-1924.1722622941,-1935.6883074621,-1946.949583976,-1790.0673139041
gdb_43979,N=C1OC23CC12OCC3,2.83243,1.75919,1.57726,3.2458,68.99,-0.2495,0.0134,0.2629,906.7381,0.125279,-437.831069,-437.824143,-437.823199,-437.862331,27.586,-1591.0534620631,-1600.927943687,-1609.81786369,-1480.908062311
gdb_108932,CCC1=CC2(CC2)OC1,4.14132,0.9461,0.87302,1.6708,88.46,-0.2046,0.0216,0.2263,1435.1744,0.181772,-387.087227,-387.07813,-387.077186,-387.121567,34.301,-2036.389696764,-2049.3458750871,-2061.200775115,-1895.3124958751
gdb_35325,C#CC1CC2(C1)CCC2,5.12999,0.85794,0.85273,0.8957,89.94,-0.2512,0.0521,0.3033,1441.1826,0.182108,-349.902832,-349.894055,-349.893111,-349.936424,34.311,-2057.356027472,-2070.5136361841,-2082.368536212,-1916.065473523
gdb_129863,c1c2c([nH]c1N)[nH]nn2,5.41436,1.27247,1.034,6.1,71.33,-0.1929,0.0096,0.2025,1064.2675,0.104524,-429.040958,-429.033823,-429.032878,-429.072194,27.68,-1401.3530988,-1409.318070537,-1417.021371021,-1303.8419652541
gdb_44238,O=C1OC2C1CC21CN1,4.08971,1.2429,1.14737,3.1618,68.9,-0.2606,0.0034,0.264,1068.3482,0.125334,-437.861601,-437.854435,-437.85349,-437.893527,27.656,-1610.2125668511,-1619.9364463151,-1628.825738809,-1500.483833075
gdb_118208,COCC(C)OC(N)=O,3.2288,0.83172,0.73152,2.2628,73.31,-0.2577,0.0601,0.3179,1602.7527,0.168513,-477.460738,-477.450012,-477.449067,-477.497482,37.431,-1848.8153339931,-1859.8588648841,-1871.1201413981,-1715.1119913631
gdb_59767,CC(O)C1COCC1O,2.50948,1.32065,0.94428,2.7279,73.84,-0.2508,0.0525,0.3034,1269.701,0.182795,-461.362904,-461.353614,-461.35267,-461.397222,35.195,-1936.0277898311,-1948.861603899,-1960.716503927,-1794.4247364
gdb_8105,CC12CC(O)C1C2O,3.26391,1.89524,1.51204,2.6644,67.68,-0.2318,0.0607,0.2925,897.7648,0.1534,-384.909825,-384.901921,-384.900977,-384.941363,30.964,-1692.5831632451,-1703.6210465551,-1713.697586077,-1571.9897386431
gdb_30865,Cc1cc(oc1OC)N,2.27575,1.44551,0.91797,1.8708,77.26,-0.1896,0.034,0.2236,1278.5367,0.146247,-439.105398,-439.095598,-439.094654,-439.140793,34.377,-1762.8547586101,-1772.7028848561,-1782.778796869,-1641.931891783
gdb_127542,Cn1nc2c(n1)OCO2,5.05773,1.33034,1.07227,0.817,65.79,-0.2144,-0.0062,0.2082,1058.5212,0.102664,-469.970633,-469.963303,-469.962359,-470.002942,26.06,-1381.422785451,-1389.265392933,-1396.969320926,-1284.689135556
gdb_19490,N#CC1C2CC=CC12,3.44088,2.00313,1.84379,4.1195,69.34,-0.2472,-0.0003,0.247,783.2311,0.120975,-325.540069,-325.533613,-325.532669,-325.570637,25.003,-1585.648099537,-1594.929585156,-1603.227136663,-1484.706374288
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_103476,COC1(C)C2CCC12O,2.30662,1.61401,1.18597,1.0439,78.64,-0.2368,0.0734,0.3102,1136.8323,0.180277,-424.185027,-424.175342,-424.174398,-424.218784,36.662,-1961.0842242011,-1973.6707997231,-1985.525699751,-1819.3851618931
gdb_104268,NC1(CO)CNC1C#N,2.72555,1.19474,1.01264,5.7495,72.6,-0.2395,0.0134,0.2528,1209.3793,0.147688,-435.234452,-435.224988,-435.224044,-435.26876,34.453,-1682.962195257,-1693.020537018,-1703.096449031,-1560.997035981
gdb_19113,OC1C2C3C4C2C1N34,5.29765,2.07555,2.01611,0.7339,62.42,-0.2295,0.0622,0.2918,701.2435,0.120639,-362.559474,-362.553847,-362.552903,-362.58884,23.331,-1461.1490589191,-1470.95012199,-1479.247673497,-1359.1970441801
gdb_31002,Cc1c(cc(o1)N)CO,2.45185,1.25686,0.86739,0.3857,78.15,-0.1763,0.0376,0.2139,1326.6595,0.14685,-439.111673,-439.102054,-439.10111,-439.146455,34.698,-1766.7923775851,-1776.7540829601,-1786.8299949731,-1645.4848477411
gdb_24089,C#CCNc1ccoc1,3.66929,1.03177,0.90306,1.4244,75.72,-0.1961,0.0273,0.2235,1279.7669,0.124347,-400.721547,-400.713255,-400.71231,-400.755208,31.012,-1659.003274128,-1668.0212059671,-1676.910498461,-1550.619292139
gdb_127039,CCOc1c(n[nH]n1)O,3.42587,1.07937,0.82928,0.9747,68.16,-0.2116,0.0086,0.2202,1345.1335,0.124201,-471.20028,-471.191199,-471.190255,-471.234919,31.577,-1525.18572486,-1533.706669571,-1542.596589574,-1416.5432091631
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_92817,OC1CN=C2NC3C1C23,2.84641,1.8574,1.65986,3.7969,72.09,-0.2356,-0.038,0.1976,878.8657,0.137831,-417.906082,-417.899299,-417.898355,-417.936885,28.275,-1625.8538561851,-1636.70662434,-1646.189540348,-1508.682865669
gdb_89010,CC(=O)CCC1CC1O,3.93323,0.68349,0.61804,3.512,79.93,-0.2382,-0.0049,0.2333,1827.3803,0.179286,-424.230886,-424.220311,-424.219367,-424.268579,37.319,-1989.8611594321,-2001.8892519441,-2013.744151972,-1850.631972548
gdb_126926,CCNc1cncnn1,5.16285,0.92341,0.79161,4.396,80.57,-0.225,-0.0578,0.1672,1421.0072,0.137297,-414.201931,-414.193485,-414.192541,-414.236055,30.23,-1650.626656487,-1660.435249666,-1669.918165674,-1535.179433194
gdb_29814,Cn1cc(nc1C=O)N,2.49991,1.41278,0.90885,6.129,80.2,-0.2025,-0.0512,0.1513,1226.6097,0.124801,-434.11036,-434.101506,-434.100562,-434.14516,31.378,-1605.435968343,-1614.099985106,-1622.989905109,-1497.150505267
gdb_43412,O=C1C=CCCC2OC12,2.45818,1.75861,1.20546,3.6331,75.43,-0.2477,-0.0576,0.19,1034.7087,0.137472,-421.834924,-421.827477,-421.826533,-421.867007,28.752,-1742.0766806021,-1752.5134102901,-1761.996326298,-1626.069091772
gdb_50722,N=C1OCCCC1C=O,2.46447,1.47767,0.98591,3.6378,73.62,-0.2488,-0.0199,0.2289,1177.3158,0.148405,-439.114553,-439.106169,-439.105224,-439.148609,30.726,-1768.599603505,-1779.3362824951,-1789.411566999,-1646.8365021271
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_57580,CC(O)(C=O)C#CC#C,3.07196,0.81111,0.74567,2.7921,85.89,-0.2509,-0.0558,0.1951,1528.9295,0.107123,-420.573632,-420.563447,-420.562503,-420.60916,35.748,-1578.456218888,-1585.397723446,-1593.694647444,-1477.981360335
gdb_9367,C(CC(=O)CO)CO,7.66072,0.69728,0.65162,5.0421,65.63,-0.2442,-0.0086,0.2356,1655.8439,0.150256,-422.076368,-422.066272,-422.065328,-422.112923,33.728,-1660.4145418691,-1670.076297942,-1680.152837464,-1542.7133062481
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_52501,CC#CC#CCCC=O,11.36164,0.38837,0.38061,2.8666,99.25,-0.2337,-0.031,0.2028,2744.9227,0.132241,-384.661408,-384.650686,-384.649742,-384.701851,34.909,-1769.8696817211,-1778.2519469431,-1787.734862951,-1659.364091803
gdb_55581,CC(=N)OC(=O)CC=O,4.30991,0.76319,0.74021,2.4454,68.41,-0.2635,-0.0369,0.2267,1537.1144,0.120232,-475.067157,-475.0573,-475.056355,-475.104187,32.925,-1602.5249540921,-1610.559579328,-1619.448871822,-1495.74300258
gdb_26721,c1c(c(c(o1)N)N)C=O,3.33272,1.21827,0.89768,4.1092,71.97,-0.2071,-0.0437,0.1633,1212.9045,0.113211,-453.974823,-453.966352,-453.965408,-454.007766,31.231,-1532.656219505,-1540.672019471,-1548.968943469,-1429.943036349
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_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_112748,CCC1OC(C)C11CO1,2.28435,1.30308,0.98591,1.6709,78.94,-0.2495,0.0777,0.3272,1306.9474,0.180301,-424.196734,-424.187135,-424.186191,-424.231415,35.374,-1968.4304720641,-1981.07101336,-1992.925913388,-1827.3112280721
gdb_79617,OC1C2C1C(=O)C1CN21,2.67358,1.60204,1.15787,1.9202,68.82,-0.2439,-0.0344,0.2095,1036.8802,0.124601,-437.844833,-437.837502,-437.836558,-437.876467,28.889,-1599.6904959391,-1609.310836418,-1618.2007564211,-1489.778529535
gdb_132739,Cc1c(ncnc1F)N,2.40975,1.82451,1.04558,4.0498,70.79,-0.2385,-0.0148,0.2237,1058.8235,0.113872,-458.172008,-458.164154,-458.16321,-458.204229,29.59,-1547.560813273,-1555.963786292,-1564.26071029,-1444.429709123
gdb_59675,CC(O)C1OCC11CN1,2.50306,1.38592,0.99639,1.5226,75.19,-0.2401,0.0534,0.2935,1227.1327,0.169802,-440.233054,-440.223736,-440.222792,-440.267237,34.692,-1842.6174276001,-1854.545118672,-1865.807022695,-1707.5630580931
gdb_41001,C1C2C3CC4OCC24C13,3.10056,1.9236,1.45419,1.72,79.24,-0.2465,0.0766,0.3231,930.3986,0.162,-385.797789,-385.791442,-385.790498,-385.828144,27.249,-1855.1073667361,-1868.0120893211,-1878.680997339,-1724.9005042541
gdb_58726,CC(O)C12C3C4C(C13)N24,3.45848,1.40362,1.30303,2.0985,73.8,-0.2199,0.0583,0.2782,1035.576,0.146525,-401.821914,-401.813946,-401.813001,-401.854622,30.923,-1721.6418500171,-1732.64020026,-1742.715484764,-1599.288890179
gdb_11968,CC1(C)OCC11CO1,2.89022,1.9358,1.74717,1.6694,67.37,-0.2496,0.0803,0.3299,873.1768,0.151351,-384.907018,-384.898721,-384.897777,-384.939408,30.955,-1690.8217454821,-1701.613017755,-1711.689557277,-1570.762958548
gdb_32517,c1c(c(c[nH]1)C=O)CO,2.61013,1.25049,0.84992,3.7419,74.82,-0.2213,-0.0301,0.1913,1276.4987,0.12479,-437.927743,-437.919133,-437.918189,-437.961739,30.824,-1651.7172671291,-1660.535023597,-1669.4249436,-1543.287476983
gdb_113097,OCC1OC(CO)C=C1,2.31351,1.27697,0.9139,2.6286,73.28,-0.2416,-0.0003,0.2413,1288.067,0.158816,-460.15469,-460.145598,-460.144654,-460.189207,33.537,-1805.7142508191,-1816.8952061811,-1827.564114199,-1677.6070334511
gdb_112098,CCC1N=COCC1=O,2.45593,1.42842,0.97116,1.3057,73.59,-0.2382,-0.0355,0.2027,1217.3485,0.147423,-439.113101,-439.104243,-439.103299,-439.148182,31.544,-1767.688460437,-1778.127700161,-1788.203612174,-1646.568555784
gdb_131630,C#Cc1c([nH]nn1)CO,2.43266,1.45558,0.91758,5.8541,72.96,-0.2346,-0.008,0.2266,1180.61,0.100702,-432.826968,-432.818566,-432.817622,-432.860982,29.883,-1427.947557729,-1435.118103072,-1442.822031065,-1332.539834351
gdb_44516,O=C1NC2C3OC2C3O1,4.71286,1.44129,1.25575,3.2947,60.87,-0.2644,0.0341,0.2986,935.7313,0.102689,-473.795682,-473.789375,-473.78843,-473.826509,25.053,-1432.5145682311,-1440.9997449291,-1448.703045413,-1335.211140164
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_119278,CCCC1(CCC1)C#C,2.03753,1.19572,0.88716,0.6028,92.03,-0.2524,0.0519,0.3043,1450.7305,0.20419,-351.120968,-351.110778,-351.109834,-351.156128,38.386,-2193.895710782,-2207.9437547651,-2220.984646803,-2040.2181291731
gdb_60300,CC(O)CCC#CC#C,5.91949,0.48952,0.46853,1.7985,95.34,-0.2379,-0.0076,0.2302,2286.1401,0.155693,-385.843476,-385.832856,-385.831911,-385.879873,38.167,-1883.7763704191,-1893.999747047,-1904.668027556,-1757.360917315
gdb_52237,N=COCC1OC2CC12,4.40453,0.91611,0.84449,4.6331,73.93,-0.2492,0.0286,0.2777,1377.6132,0.14719,-439.027921,-439.019479,-439.018535,-439.062034,30.88,-1714.237243817,-1724.937527285,-1735.013439298,-1592.509910452
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_100305,CC(CO)(CO)C1CO1,2.34152,1.19427,1.05553,2.2597,73.62,-0.2568,0.0468,0.3036,1256.6274,0.180781,-461.326369,-461.316267,-461.315323,-461.361192,37.517,-1913.1017485161,-1925.426025276,-1937.280925304,-1771.81558713
gdb_54644,CC(=O)C1=CCC(=O)N1,3.90384,1.07999,0.85489,4.3806,74.04,-0.2316,-0.0678,0.1638,1290.4678,0.12331,-437.960871,-437.952298,-437.951354,-437.994658,31.096,-1672.5053852811,-1681.3463595821,-1690.236279585,-1563.9444457541
gdb_101802,NC(=O)CCC(O)CO,4.667,0.5965,0.57903,3.4422,72.44,-0.2501,0.0296,0.2797,1910.0092,0.169085,-477.453284,-477.442499,-477.441555,-477.490561,38.12,-1844.137881907,-1855.1443897671,-1866.40629379,-1710.7690015741
gdb_56318,CC(=O)CCCOC=O,5.58767,0.51304,0.48646,5.9204,74.71,-0.2565,-0.0211,0.2354,2180.7545,0.155316,-460.20887,-460.198148,-460.197204,-460.247771,35.355,-1839.7126884391,-1849.8708041311,-1860.5397121491,-1714.356470527
gdb_113974,CCC1CC1OCC#N,3.14812,0.84576,0.79403,3.151,79.92,-0.2657,0.0116,0.2773,1541.9174,0.169318,-403.136205,-403.126328,-403.125384,-403.17223,35.178,-1918.5196612221,-1930.0972022721,-1941.359106295,-1784.8771869651
gdb_5822,CC(C)(C)C(N)C#N,2.69629,1.6695,1.3627,2.7515,74.85,-0.2673,0.0284,0.2958,1018.1268,0.175526,-345.2051,-345.195313,-345.194369,-345.238758,36.322,-1853.3290062301,-1864.9623955811,-1876.224927113,-1720.5907724421
gdb_42806,O=C1C2CC(C#C)C1O2,2.76096,1.53805,1.25065,2.3232,70.33,-0.2543,-0.0211,0.2332,1007.9941,0.112128,-420.575048,-420.567615,-420.566671,-420.607143,28.604,-1579.3447716321,-1588.0131809581,-1596.310104956,-1476.715674682
gdb_67774,CC12C=CC3C1C=CC23,2.74823,2.10041,1.5567,0.0846,82.93,-0.2172,-0.0208,0.1964,915.6849,0.160691,-348.712927,-348.706034,-348.705089,-348.743455,29.801,-1938.531550741,-1951.0942809211,-1961.76256143,-1808.689270988
gdb_104292,OCC1(O)COC1C=O,2.14684,1.42547,1.10453,2.55,64.68,-0.2474,-0.0368,0.2105,1138.3289,0.132851,-496.071567,-496.062217,-496.061273,-496.106228,33.313,-1617.2205873631,-1626.461912406,-1635.944828414,-1502.3186693911
gdb_77111,OC1C(NC11CC1)C#N,3.15083,1.16506,0.96429,2.9849,74.68,-0.2371,0.0083,0.2453,1218.9839,0.135647,-417.971907,-417.9633,-417.962355,-418.005635,32.081,-1667.15963611,-1676.867827849,-1686.350116348,-1551.824109419
gdb_100724,CCC(C)N(C)C(N)=O,2.01893,1.2142,1.05697,3.5063,82.69,-0.2274,0.062,0.2894,1342.2186,0.204402,-421.65451,-421.64324,-421.642295,-421.691311,40.563,-2094.4713022951,-2107.8397540311,-2120.88001856,-1940.951225445
gdb_55951,CC(=O)CC1CN=CO1,3.74595,0.99662,0.8936,1.6924,72.53,-0.2471,-0.0189,0.2283,1320.0543,0.147062,-439.121616,-439.112677,-439.111732,-439.157045,31.41,-1773.0316995721,-1783.4201110671,-1793.495395571,-1652.130168051
gdb_94814,CC1OCC2(CO2)C1O,2.38674,1.69213,1.28243,1.6166,70.25,-0.2506,0.0684,0.319,1045.4777,0.158834,-460.144076,-460.135568,-460.134624,-460.177038,32.661,-1799.0538702931,-1810.6012909111,-1821.270198929,-1669.97087643
gdb_90726,OC1CC2C1CC21CC1,3.9073,1.11797,1.02493,1.503,82.44,-0.2494,0.079,0.3285,1237.3004,0.182799,-387.044766,-387.036465,-387.035521,-387.077753,33.172,-2009.745037115,-2023.200712602,-2035.05561263,-1867.818816549
gdb_103028,CNC1(C#N)C2CC1O2,2.37195,1.74422,1.18592,4.4515,73.02,-0.2522,0.019,0.2712,1054.682,0.135618,-417.929747,-417.921472,-417.920528,-417.96268,31.012,-1640.70385667,-1650.620381397,-1660.103297405,-1524.869460324
gdb_69771,OC12CC1C1CC(C1)C2,2.91968,1.5974,1.42483,1.2204,80.87,-0.2473,0.0843,0.3316,1014.7323,0.185207,-387.072129,-387.064793,-387.063849,-387.103211,31.532,-2026.9155658821,-2040.976787554,-2052.831687582,-1883.7939406711
gdb_94201,CC1OCC1(C)C1CC1,2.7066,1.18343,1.06549,1.7255,85.12,-0.2396,0.0826,0.3221,1284.393,0.204756,-388.263441,-388.25378,-388.252836,-388.298288,36.725,-2146.6229477761,-2161.002316511,-2174.043208549,-1992.492932178
gdb_64123,CC1(O)COC(C)(C)C1,2.7248,1.25315,1.17543,1.748,81.45,-0.2376,0.0625,0.3002,1225.9517,0.20314,-425.449171,-425.439005,-425.438061,-425.483444,39.318,-2126.494341583,-2140.5561907641,-2153.597082802,-1971.748112147
gdb_26073,NC(C#N)C1=COC=N1,3.38193,1.22193,0.94195,3.7978,66.31,-0.2602,-0.0165,0.2437,1160.7147,0.102847,-432.894959,-432.887088,-432.886144,-432.928195,28.087,-1470.612522148,-1478.11627477,-1485.820202763,-1374.716596768
gdb_121257,CCCC1OCC2NC12,3.89795,0.9135,0.82187,2.6922,82.92,-0.2367,0.0748,0.3116,1498.6377,0.195212,-404.333166,-404.324192,-404.323248,-404.367341,33.864,-2041.7718414571,-2055.693128622,-2068.141024655,-1893.597513778
gdb_44692,N=C1CC2OC(=O)C2O1,3.36496,1.42409,1.20849,3.7698,62.62,-0.2705,-0.0201,0.2504,1000.4479,0.102307,-473.860241,-473.853358,-473.852413,-473.892207,25.801,-1473.025921762,-1481.149653276,-1488.85295376,-1376.437226446
gdb_45207,N=C1OC2CC3CC1C23,3.10029,1.80203,1.42307,3.1969,75.59,-0.2515,0.0263,0.2778,941.3332,0.1511,-401.946896,-401.940329,-401.939385,-401.977842,27.137,-1800.069179855,-1811.946670207,-1822.02258222,-1676.610549159
gdb_41703,C1OC2CC3C=CC2C13,3.34932,1.76951,1.74777,1.4049,77.29,-0.2242,0.0142,0.2384,878.7351,0.16413,-385.897952,-385.891945,-385.891001,-385.927869,26.569,-1917.960550703,-1931.078626348,-1941.747534366,-1787.4788392791