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_66705,CC12C3C4C(N14)C23C#N,2.92536,1.67449,1.29433,3.373,74.54,-0.2381,0.0008,0.2389,971.6231,0.112242,-379.569778,-379.562475,-379.561531,-379.601483,27.994,-1551.838542126,-1560.5885276221,-1568.88545162,-1448.860550172
gdb_85997,CC1C(O)CC1(C)C=O,2.43429,1.25048,1.14397,1.9999,79.21,-0.2428,-0.0195,0.2233,1204.99,0.179683,-424.229776,-424.219701,-424.218757,-424.264485,37.28,-1989.1646244421,-2001.506471454,-2013.361371482,-1848.062950702
gdb_79455,CN1C2C3OC2C(O)C13,3.40816,1.57584,1.33744,2.3967,70.27,-0.219,0.0557,0.2747,987.0623,0.149016,-439.009843,-439.002829,-439.001885,-439.040874,28.963,-1702.893136115,-1714.489502435,-1724.565414448,-1579.231820012
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_53781,C#CC(=O)C(=O)C(=N)N,2.64264,1.16006,1.0938,4.5499,68.68,-0.251,-0.075,0.176,1156.1026,0.085897,-452.726508,-452.717013,-452.716069,-452.761915,32.697,-1377.178942084,-1382.775067346,-1389.885999334,-1289.382902876
gdb_41862,C1OC2C3N=COC1C23,2.72039,2.22341,1.70289,2.8213,67.24,-0.239,0.0173,0.2563,828.3642,0.127969,-437.876207,-437.870104,-437.86916,-437.906579,24.952,-1619.3779633051,-1629.768884836,-1638.658804839,-1508.674080543
gdb_82219,OC1C2NC2C2CC12O,2.46726,1.84061,1.37353,1.8967,69.71,-0.233,0.0644,0.2974,972.5052,0.148841,-439.040254,-439.032603,-439.031659,-439.071903,31.297,-1721.976312314,-1733.172955401,-1743.248867414,-1598.7027967731
gdb_120853,CCOC1CC1COC,3.03661,0.72316,0.63044,1.0548,84.68,-0.2418,0.0903,0.332,1878.8816,0.203075,-425.391968,-425.381081,-425.380137,-425.429314,38.094,-2090.5989442561,-2104.208359448,-2117.249251486,-1937.7810499771
gdb_58977,CC(O)C1=CC(=O)CC1,3.61959,0.95323,0.86098,4.6715,80.26,-0.2307,-0.0383,0.1924,1383.583,0.158246,-423.069009,-423.059742,-423.058798,-423.103755,33.919,-1888.6245049531,-1899.6962737491,-1910.365181767,-1760.9170108181
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_63779,CC1(C)CC2C1NC2=O,3.35364,1.23563,1.16223,3.8022,79.05,-0.2419,0.0305,0.2724,1151.8147,0.170806,-403.1663,-403.157675,-403.156731,-403.199213,33.703,-1937.404544577,-1949.7677268951,-1961.029630918,-1801.8092623121
gdb_41145,C1CC23CC(C2)C=CC13,2.86561,1.87021,1.43514,0.1639,87.1,-0.2294,0.0184,0.2478,983.0709,0.186375,-349.929907,-349.923181,-349.922237,-349.960384,29.641,-2074.3458336471,-2088.7904633181,-2100.645363346,-1931.100589163
gdb_21846,c1conc1OC=O,8.0692,1.23685,1.08429,3.973,54.21,-0.2849,-0.0354,0.2495,977.7012,0.072034,-434.542025,-434.535577,-434.534633,-434.573398,22.339,-1177.5331886801,-1183.263600868,-1189.189168355,-1103.070460704
gdb_114301,OCC1CC2C(C#N)N12,2.20953,1.5299,1.16874,3.5408,72.23,-0.2625,0.0011,0.2636,1094.5331,0.136377,-417.958805,-417.950433,-417.949489,-417.992076,31.003,-1658.9380131921,-1668.793669546,-1678.276585554,-1543.3157148881
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_125562,Cc1nnc2n1cn[nH]2,3.55642,1.712,1.16409,3.9048,68.69,-0.2244,-0.0189,0.2055,974.8993,0.103786,-429.053846,-429.046825,-429.04588,-429.085257,26.192,-1409.440434792,-1417.476942555,-1425.180243039,-1312.039115321
gdb_663,C1CC2OCC12,6.56573,4.1169,3.18137,1.7554,52.42,-0.2393,0.0766,0.3159,472.7184,0.121217,-270.393737,-270.3886,-270.387656,-270.422285,19.228,-1313.447873026,-1322.667235254,-1330.373045774,-1222.859418768
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_108038,OCC12CC3C=CC1C23,3.49296,1.31907,1.22494,1.3668,79.24,-0.2221,0.0122,0.2343,1082.8717,0.160932,-385.854873,-385.84737,-385.846426,-385.886813,30.332,-1890.928090492,-1903.1074126731,-1913.776320691,-1761.715829775
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_44136,N=C1OC2C(C3CN3)C12,3.25006,1.35522,1.20499,3.6724,73.54,-0.2418,0.01,0.2517,1068.794,0.13719,-417.938553,-417.931057,-417.930113,-417.970939,28.949,-1646.2297009241,-1656.635055162,-1666.11797117,-1530.052057155
gdb_67284,OC12C3NC1C1OC3C21,3.17434,1.93806,1.75423,0.6149,66.03,-0.2207,0.0406,0.2613,820.9561,0.126534,-437.788609,-437.782577,-437.781633,-437.818597,25.916,-1564.4094299231,-1574.8449045931,-1583.734824596,-1453.464583705
gdb_55064,CC(=O)C1CC1NC=O,3.04539,0.95929,0.88315,3.53,76.75,-0.2408,-0.0296,0.2112,1381.6246,0.146174,-439.12361,-439.114281,-439.113337,-439.158773,33.389,-1774.2829525181,-1784.426635503,-1794.502547516,-1653.2145036031
gdb_15294,O=CC1CN1CC#N,6.32191,0.99791,0.91093,2.0255,65.06,-0.2662,-0.0527,0.2135,1183.297,0.105832,-378.698675,-378.690817,-378.689873,-378.731741,27.191,-1399.894767884,-1407.406678123,-1415.111233625,-1306.641910412
gdb_54622,C1CC(=O)C=C1C(=O)N,3.79778,1.04756,0.82946,5.6705,74.58,-0.2459,-0.0743,0.1716,1305.8557,0.124194,-437.960237,-437.951407,-437.950463,-437.995116,31.21,-1672.1075445751,-1680.7872490631,-1689.677169066,-1564.231844876
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_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_65564,CC1(CCC1)CN2CC2,3.30775,0.98445,0.92814,0.9913,89.78,-0.2299,0.081,0.3109,1420.5079,0.217354,-368.372964,-368.363498,-368.362554,-368.407318,36.509,-2203.078677488,-2218.468963222,-2232.102851265,-2041.90173582
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_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_36697,N#CCNC1CC2CC12,4.91746,0.76875,0.73078,4.5213,80.41,-0.2392,0.0245,0.2638,1550.0388,0.160367,-382.037759,-382.029221,-382.028277,-382.071842,31.794,-1844.815591627,-1856.344814484,-1867.013722502,-1716.587892531
gdb_36598,C#CCNC12CN(C1)C2,3.43117,1.11728,0.99924,1.9183,80.77,-0.2294,0.0381,0.2675,1236.7003,0.159693,-381.940541,-381.932144,-381.931199,-381.974294,32.329,-1783.810421665,-1795.428123291,-1806.0964038,-1655.375644599
gdb_51278,C1C=C(CC1=O)NC=O,3.54087,1.06472,0.82683,5.1186,75.67,-0.2296,-0.0198,0.2098,1307.6665,0.124144,-437.9465,-437.93827,-437.937325,-437.980357,29.983,-1663.4874534421,-1672.54366333,-1681.432955824,-1554.9704395451
gdb_28066,c1c(coc1N)CC=O,4.89619,0.81077,0.75571,4.2637,73.97,-0.193,-0.0171,0.1759,1465.7108,0.123439,-437.919072,-437.910268,-437.909324,-437.954041,31.398,-1646.2761365901,-1654.972156312,-1663.862076315,-1538.4569127011
gdb_124094,c1c2c([nH]n1)COCO2,3.7033,1.59117,1.14808,2.7863,66.5,-0.2165,0.015,0.2315,989.6951,0.116798,-453.949648,-453.943064,-453.94212,-453.98066,25.64,-1516.8586804301,-1526.058589879,-1534.355513877,-1412.933777395
gdb_14878,COC1CCC1CO,3.48223,1.33583,1.06419,1.3116,71.66,-0.2441,0.0779,0.322,1155.9088,0.176097,-386.111577,-386.102485,-386.101541,-386.145517,32.658,-1818.8417390991,-1830.9112472051,-1842.173778737,-1686.384629343
gdb_60456,CC(C)CCOC1CC1,4.70084,0.56643,0.5446,0.9976,90.97,-0.2415,0.0828,0.3244,2170.2216,0.226726,-389.47612,-389.465138,-389.464193,-389.51339,39.931,-2279.738314473,-2295.0658493071,-2309.292105846,-2113.7577914101
gdb_35458,N#CC1NC2CC12C#N,2.47551,1.43643,1.1012,4.7703,71.8,-0.2643,-0.0135,0.2508,1081.1724,0.102011,-395.700766,-395.693112,-395.692168,-395.733271,28.254,-1485.430519674,-1493.071069258,-1500.774997251,-1389.331908887
gdb_80193,OC1C2NC(=O)C(O)C12,2.35812,1.79463,1.46208,5.4983,63.94,-0.2358,0.0174,0.2532,940.5338,0.125422,-475.032748,-475.024941,-475.023997,-475.064872,30.32,-1580.9329969111,-1590.254015597,-1599.1439356,-1471.072486245
gdb_99547,CNC(C#C)C(N)C#N,2.14821,1.1759,0.93497,3.372,78.89,-0.2432,0.0254,0.2686,1320.7835,0.146591,-398.082079,-398.071746,-398.070801,-398.117718,36.649,-1724.0226191631,-1733.5362831121,-1743.611567616,-1603.1486980381
gdb_77271,OC1C(CC=O)C1C#C,2.8816,0.98198,0.89629,3.5678,76.17,-0.2423,-0.0196,0.2227,1331.7946,0.132343,-421.780383,-421.770696,-421.769752,-421.815846,34.368,-1707.851712233,-1716.8828217611,-1726.365737769,-1593.965103823
gdb_9063,CC(NCC#N)C=O,5.65214,0.86679,0.78632,2.9593,66.59,-0.2584,-0.0403,0.2181,1370.0051,0.128441,-379.927626,-379.918501,-379.917556,-379.96254,30.786,-1543.220961029,-1551.714922853,-1560.604842856,-1437.756778417
gdb_14494,CC1(C#N)C2CC1O2,3.63349,2.07152,1.55137,5.1126,65.52,-0.2638,0.0206,0.2843,820.8687,0.118354,-362.601653,-362.594594,-362.59365,-362.632668,26.844,-1487.61676103,-1496.519231213,-1504.81678272,-1386.699508632
gdb_109886,CCC1C(C)C2CCC12,2.60193,1.26063,1.05973,0.1145,91.59,-0.2567,0.0732,0.33,1306.9823,0.229698,-352.335913,-352.326394,-352.32545,-352.370338,36.949,-2328.433012873,-2344.6792208831,-2358.906104931,-2160.9232503771
gdb_55637,CC(=O)OC(C)(C)C#N,2.77364,1.12955,0.98074,2.3716,73.21,-0.2837,-0.0047,0.279,1272.0945,0.143659,-439.141672,-439.131336,-439.130392,-439.177216,36.381,-1785.6170200761,-1795.128801498,-1805.204713511,-1664.78765209
gdb_123016,CCCCCC1OC1C,5.01606,0.50081,0.48322,1.6734,91.13,-0.2563,0.0914,0.3476,2399.8251,0.226769,-389.488533,-389.477293,-389.476349,-389.526407,39.918,-2287.5275836901,-2302.6932212021,-2316.92010525,-2121.9260760631
gdb_70086,CC1(C)C=CC2CC12O,2.14046,1.82529,1.44803,1.2325,82.89,-0.2254,0.0199,0.2453,1042.463,0.181468,-387.088713,-387.079791,-387.078847,-387.121231,35.961,-2037.322175138,-2050.3881675361,-2062.243067564,-1895.1016528511
gdb_118975,COCC1(O)COC1C,2.65599,1.03634,0.97271,2.9221,75.53,-0.2427,0.0706,0.3132,1367.005,0.18001,-461.332993,-461.322858,-461.321914,-461.368282,36.66,-1917.2583681321,-1929.561937095,-1941.4168371231,-1776.2646259401
gdb_14080,CC1OC11COC1=O,3.98273,1.62117,1.35976,4.3344,58.54,-0.2736,-0.0154,0.2582,908.6347,0.10601,-419.677586,-419.670296,-419.669352,-419.709286,26.196,-1410.8604876591,-1418.72882301,-1426.433378512,-1316.8546193871
gdb_91144,CC1CC2N=C(C)OC12,2.88577,1.44264,1.19631,1.299,79.09,-0.2351,0.0275,0.2627,1129.1745,0.171638,-403.17212,-403.163642,-403.162698,-403.205515,32.136,-1941.056646957,-1953.512073098,-1964.773977121,-1805.76382403
gdb_100291,CCC(C)(CC)C(C)C,1.54979,1.35329,1.04149,0.0394,98.44,-0.2879,0.0774,0.3653,1469.5587,0.272793,-354.771137,-354.758887,-354.757943,-354.80798,46.306,-2600.8547500611,-2618.9414419681,-2635.540310036,-2408.120380783
gdb_101096,CC(CO)C12CC(C1)C2,3.22299,1.04984,0.93544,1.2602,85.96,-0.2635,0.0785,0.342,1358.0901,0.205783,-388.241172,-388.231809,-388.230864,-388.275513,35.914,-2132.6489498551,-2147.215316272,-2160.255580801,-1978.201414703
gdb_111530,OCC1C2CC3(CC3)C12,2.51858,1.43275,1.11262,1.1715,82.82,-0.239,0.0769,0.316,1174.5622,0.182781,-387.034068,-387.025454,-387.02451,-387.067343,33.771,-2003.031945833,-2016.2912110031,-2028.146111031,-1861.286447859
gdb_86484,CC1CC(N1)(C=O)C#N,2.18761,1.4605,1.03973,3.2152,73.95,-0.255,-0.0505,0.2046,1176.5871,0.134589,-418.005382,-417.996282,-417.995338,-418.039772,32.597,-1688.165499885,-1697.5643296871,-1707.0472456951,-1573.2453841521
gdb_53551,CC#CCC12CC1CC2,4.1425,0.77161,0.74213,0.1464,91.53,-0.2366,0.0595,0.2961,1649.0225,0.181628,-349.906787,-349.897118,-349.896174,-349.943177,35.027,-2059.8378255671,-2072.4356962511,-2084.290596279,-1920.3030418001
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_64102,CC1(O)CCC(=O)NC1,3.2458,1.2007,1.07583,4.8119,75.38,-0.2324,0.0367,0.2691,1192.6664,0.171488,-440.339441,-440.330414,-440.32947,-440.372835,34.814,-1909.3762275831,-1921.4865237741,-1932.748427797,-1773.8267534751
gdb_20781,Cc1c(=O)nnon1,3.36632,2.42782,1.42288,2.4591,56.6,-0.266,-0.1125,0.1536,784.888,0.069424,-430.639417,-430.632469,-430.631524,-430.671093,24.516,-1077.772435369,-1083.188465548,-1089.113405526,-1003.139652454
gdb_112794,CCC1OC(C)C1C=O,1.9476,1.43599,0.98919,2.1571,79.29,-0.2459,-0.0292,0.2167,1297.0983,0.179821,-424.225959,-424.215901,-424.214957,-424.26198,35.808,-1986.7694225891,-1999.121937254,-2010.976837282,-1846.491040657
gdb_81116,NC1C2OC1(C=C2)C#N,2.61462,1.76348,1.28758,3.7472,71.27,-0.2517,-0.0225,0.2292,969.2372,0.113401,-416.761676,-416.75436,-416.753415,-416.793198,29.038,-1535.5804114451,-1544.321611815,-1552.617908304,-1432.231561672
gdb_70657,OC12CC1COC2C#N,2.46632,1.63137,1.21371,3.7935,68.56,-0.2814,0.0086,0.2899,1029.4415,0.124559,-437.878112,-437.870251,-437.869307,-437.910448,29.958,-1620.5733679501,-1629.8611286591,-1638.751048662,-1511.101912864
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_4369,c1c(nc(cn1)O)N,3.7829,2.02866,1.3216,3.2469,65.22,-0.2141,-0.0285,0.1855,851.9335,0.098285,-394.846097,-394.839643,-394.838699,-394.876398,25.301,-1343.799228338,-1351.3029809601,-1358.414540457,-1255.188682448
gdb_108035,CCC12OC3C=CC1C23,3.4572,1.38176,1.32131,1.3643,79.67,-0.2193,0.0033,0.2226,1063.1697,0.159666,-385.853563,-385.845915,-385.844971,-385.885679,30.583,-1890.1060537021,-1902.194387078,-1912.863295096,-1761.004234569
gdb_88432,CC1CC1C1(O)CC1C,2.79323,1.12824,0.97987,1.2539,86.86,-0.2376,0.0757,0.3132,1354.714,0.203965,-388.264857,-388.254727,-388.253782,-388.299882,38.698,-2147.5115005201,-2161.5965675341,-2174.636832063,-1993.4931815241
gdb_127890,CN=C1N=NNC=C1N,2.5722,1.65294,1.01316,4.8883,82.9,-0.1919,-0.0369,0.155,1124.9763,0.125308,-430.221613,-430.213126,-430.212182,-430.255068,31.432,-1514.373117281,-1523.266802338,-1532.156722341,-1404.883464434
gdb_52013,C(CC(C#N)C#N)C=O,2.75499,0.80817,0.65071,1.7059,71.35,-0.2752,-0.0503,0.225,1598.0576,0.110578,-416.833032,-416.823538,-416.822594,-416.869049,31.644,-1580.3569436491,-1587.731429417,-1596.028353415,-1479.8287468311
gdb_81467,OC1C2CC3NC3C1O2,2.32924,2.03553,1.73221,3.0323,69.3,-0.2411,0.0569,0.298,888.5854,0.151379,-439.04583,-439.039312,-439.038367,-439.076359,27.691,-1725.4753024981,-1737.382913282,-1747.458197786,-1601.4989768771
gdb_22350,CC1CC(CC1=O)=NO,3.34334,1.06935,0.83703,2.0229,75.99,-0.245,-0.0267,0.2184,1343.2761,0.145984,-439.085359,-439.076377,-439.075433,-439.119385,33.357,-1750.2801057591,-1760.641534367,-1770.71744638,-1628.4981791111
gdb_39522,C1N=C2COCC3C1N23,3.15984,1.94238,1.55865,1.9981,71.28,-0.244,-0.0144,0.2296,876.5609,0.140075,-417.967384,-417.961055,-417.960111,-417.997824,25.925,-1664.321412903,-1675.459070144,-1684.941986152,-1546.92263662
gdb_18873,CN1C2C3OCC1C23,3.28717,2.58308,2.19048,0.8497,66.6,-0.1945,0.0922,0.2867,721.9413,0.144016,-363.804419,-363.798159,-363.797215,-363.834391,25.413,-1614.51163101,-1625.692586372,-1635.176129889,-1499.568924953
gdb_107658,CCC12CC1CCOC2,3.01601,1.23123,1.03875,1.3261,85.19,-0.2428,0.0838,0.3266,1272.3017,0.207546,-388.291081,-388.282278,-388.281334,-388.32435,34.579,-2163.9672965361,-2178.8850679931,-2191.925960031,-2008.8470717361
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_59991,CC(C)CC(O)C1CC1,3.02773,0.77542,0.74079,1.3947,89.52,-0.2582,0.0745,0.3327,1730.2988,0.226774,-389.485837,-389.474715,-389.473771,-389.522766,41.013,-2285.8358194261,-2301.0755030001,-2315.302387048,-2119.641315794
gdb_102741,OCC(CC1CO1)C#C,2.23947,1.08181,0.76529,2.3782,77.64,-0.2559,0.0546,0.3106,1471.0692,0.156278,-422.958447,-422.948363,-422.947419,-422.994336,35.902,-1819.245854895,-1829.804948838,-1840.4738568561,-1692.2556035471
gdb_102811,COC(CC=O)C(C)C,2.46882,0.95804,0.80924,2.3903,83.6,-0.2491,-0.0237,0.2254,1533.8108,0.201477,-425.432108,-425.420699,-425.419755,-425.469352,39.959,-2115.7871555161,-2129.0690110101,-2142.109903048,-1962.905255319
gdb_102091,CCN(C=O)C1(CC1)C,1.8208,1.57953,1.15068,3.5649,83.02,-0.2381,0.0315,0.2696,1223.4037,0.192806,-404.364427,-404.35438,-404.353436,-404.39949,37.317,-2061.388400306,-2074.636370314,-2087.084266347,-1913.771300619
gdb_7268,CN(C)C(=O)NC=O,4.41801,1.3016,1.03386,6.5282,65.45,-0.2459,-0.0062,0.2396,1109.6044,0.129024,-417.107013,-417.097716,-417.096772,-417.141988,30.852,-1519.112065249,-1527.497468016,-1536.388015528,-1413.430137014
gdb_64567,OC1(C=O)C2CC1OC2,2.9817,1.5648,1.28943,1.8885,68.63,-0.2408,-0.0471,0.1937,994.9211,0.136236,-458.939291,-458.931891,-458.930946,-458.970991,29.43,-1670.8920596421,-1681.3576547441,-1690.839943243,-1554.3881111931
gdb_93851,CC1COC(C)C1(C)C,2.13971,1.53843,1.15668,1.4857,87.85,-0.2373,0.0715,0.3088,1233.3829,0.227839,-389.514454,-389.504098,-389.503153,-389.548765,39.888,-2303.7932444791,-2319.513599947,-2333.739856486,-2135.955922285
gdb_118688,CCCC1(O)C(O)C1O,2.23833,1.05694,0.95349,1.0756,75.01,-0.2244,0.0505,0.2748,1395.6843,0.179381,-461.334511,-461.323906,-461.322962,-461.370109,39.148,-1918.2109267941,-1930.2195665271,-1942.0744665551,-1777.411084883
gdb_85526,CC1NC(=O)CC2OC12,2.43678,1.67782,1.13016,4.1104,72.42,-0.2424,0.0313,0.2737,1089.9555,0.148894,-439.117915,-439.109866,-439.108922,-439.15077,30.735,-1770.709288763,-1781.656183268,-1791.732095281,-1648.192549076
gdb_101807,[NH3+]CC(O)CCC([O-])=O,4.68765,0.62482,0.56773,22.9605,86.34,-0.1287,-0.0499,0.0787,1883.8126,0.169633,-477.353919,-477.343626,-477.342682,-477.390913,36.502,-1781.7854501221,-1793.1006924101,-1804.362596433,-1648.2389847421
gdb_87281,CC1CC1(C=O)N1CC1,2.65357,1.32378,1.04227,2.9256,80.54,-0.2346,-0.0226,0.212,1217.8097,0.168992,-403.112879,-403.103687,-403.102743,-403.146609,34.58,-1903.8823862881,-1915.889771003,-1927.151675026,-1768.7997788761
gdb_121384,COCC1CCOC=N1,3.93481,0.92855,0.81798,1.7511,76.6,-0.2417,0.0229,0.2646,1430.5473,0.171899,-440.285727,-440.276733,-440.275789,-440.320383,32.449,-1875.6702091571,-1887.801213145,-1899.063117168,-1740.9126514071
gdb_84233,CC1N=C2OC3C1C23C,2.98543,1.55765,1.35551,3.7259,77.5,-0.2132,-0.0521,0.1611,1029.0066,0.145313,-401.820565,-401.812455,-401.811511,-401.852773,31.665,-1720.795340376,-1731.704584341,-1741.780496354,-1598.128626038
gdb_31848,Cc1ncc(cn1)OC,5.07478,1.02985,0.86541,2.6088,79.78,-0.2366,-0.0344,0.2022,1326.3157,0.13642,-418.058586,-418.050045,-418.049101,-418.092787,30.528,-1721.551488721,-1731.301096054,-1740.784012062,-1606.512773787
gdb_73781,C1C(=O)C(=C(C1=O)N)N,2.5095,1.62074,0.99281,3.4975,77.37,-0.2107,-0.0622,0.1485,1108.474,0.113712,-454.017878,-454.009619,-454.008675,-454.050505,31.327,-1559.6736195,-1567.822451374,-1576.119375372,-1456.7621435
gdb_37288,C1OC2C3C4OC4C2C13,4.34967,1.56177,1.51269,2.7147,69.45,-0.2408,0.0767,0.3175,896.1032,0.138997,-421.77245,-421.766644,-421.7657,-421.802313,25.152,-1702.873683336,-1714.340155293,-1723.823071301,-1585.4730245261
gdb_41915,C1CC2COC3C1C3O2,2.21608,2.20085,1.894,0.6968,72.62,-0.2231,0.0726,0.2957,878.834,0.163418,-423.012662,-423.006064,-423.00512,-423.043329,27.64,-1853.26625533,-1866.012845647,-1876.681753665,-1722.9991519841
gdb_72115,OC12CN3CC1C3C2=O,2.79012,1.88318,1.49981,2.0801,67.95,-0.2382,-0.0254,0.2128,896.6271,0.125668,-437.82986,-437.823001,-437.822057,-437.860868,27.644,-1590.294803682,-1600.211328409,-1609.101248412,-1479.990016644
gdb_72791,CC12CCC1=CCOC2,2.60603,1.65614,1.27561,1.3679,85.19,-0.2333,0.0233,0.2566,1077.4142,0.183909,-387.082463,-387.074391,-387.073447,-387.114464,32.565,-2033.4002438881,-2046.9996189361,-2058.854518964,-1890.8552994481
gdb_119032,OCCC1(CC#N)CN1,1.91601,1.44696,0.99738,3.1867,75.3,-0.2497,0.0309,0.2806,1238.2859,0.159042,-419.190772,-419.181198,-419.180254,-419.225848,34.663,-1804.1567734811,-1815.035269505,-1825.704177523,-1676.29616715
gdb_29591,Cc1cocc1CC#C,2.89946,1.21936,0.96343,0.7006,79.27,-0.2199,0.0207,0.2406,1228.4809,0.134853,-384.688567,-384.67977,-384.678826,-384.722455,32.458,-1786.912198652,-1796.502418699,-1805.985334707,-1672.293287239
gdb_81861,CC12CC1C(O)C(=O)N2,2.8921,1.48743,1.13544,3.5932,72.04,-0.2417,0.0128,0.2545,1094.4459,0.148312,-439.118176,-439.109944,-439.109,-439.150672,32.142,-1770.8730686121,-1781.70512897,-1791.781040983,-1648.131053194
gdb_69744,CC12CC1C1CC(=O)C21,2.84255,1.51151,1.26183,2.9213,79.25,-0.2263,-0.021,0.2053,1066.921,0.15871,-385.86058,-385.852681,-385.851736,-385.892761,31.434,-1894.5092843551,-1906.4401129721,-1917.108393481,-1765.4482533071
gdb_130570,c1c(n[nH]n1)C(=O)C#N,3.81334,1.2409,0.93624,4.2921,64.22,-0.3065,-0.1066,0.1998,1107.9338,0.067944,-447.743852,-447.736749,-447.735804,-447.776284,24.516,-1227.529968255,-1232.849362048,-1238.773674517,-1150.877861378
gdb_19150,CCC1(CC1)N2CC2,3.66041,1.52469,1.26892,0.9144,78.47,-0.2182,0.0887,0.3069,1056.8758,0.188123,-329.079731,-329.071159,-329.070215,-329.112824,32.857,-1923.263001753,-1936.5479947921,-1948.403522329,-1783.7928514131
gdb_25950,CC(=N)OC1=CC=CN1,4.65596,0.99302,0.91957,2.463,76.4,-0.2083,0.0221,0.2304,1300.4579,0.136431,-418.048972,-418.040456,-418.039512,-418.083069,31.387,-1715.518617195,-1725.283912253,-1734.766828261,-1600.414641325
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_12886,CC1C2COCC12O,2.5921,2.26418,1.73673,1.507,67.11,-0.2467,0.0741,0.3208,850.6599,0.154063,-384.92671,-384.918963,-384.918018,-384.958207,29.742,-1703.1786527101,-1714.3150549331,-1724.390966946,-1582.5595002391
gdb_41413,C1CC23CCN4C(C24)C13,3.24856,1.84794,1.50375,1.5493,81.06,-0.2329,0.0896,0.3225,939.725,0.174463,-365.960477,-365.953893,-365.952948,-365.990989,28.261,-1944.9246124331,-1958.5691681291,-1969.830444643,-1808.0787047311
gdb_120238,CCOC1C2CN2C1=N,3.14423,1.08454,0.90538,3.4761,77.66,-0.2354,0.0005,0.236,1342.051,0.158479,-419.151227,-419.142264,-419.14132,-419.1859,32.573,-1779.3419300761,-1790.6038340991,-1801.272742117,-1651.228437618
gdb_112498,COC1CC(C#C)C1=O,3.67921,0.99338,0.86698,2.2715,77.11,-0.2302,-0.0332,0.197,1348.167,0.132706,-421.781125,-421.771745,-421.770801,-421.815846,33.529,-1708.317323911,-1717.5410787021,-1727.02399471,-1593.9651038231
gdb_131293,C#CCn1ccc(n1)O,5.96059,0.9151,0.805,2.0906,73.75,-0.2173,0.023,0.2403,1339.4217,0.112699,-416.788024,-416.779793,-416.778849,-416.821684,30.353,-1552.114018577,-1560.281048212,-1568.57797221,-1450.1067830461
gdb_54161,CC(=O)C1(O)CC1C#C,2.22497,1.46288,1.12138,2.5205,76.14,-0.2369,-0.0204,0.2165,1145.0035,0.131495,-421.79545,-421.785729,-421.784785,-421.83002,35.742,-1717.3063903361,-1726.3161645581,-1735.799080566,-1602.859416389
gdb_56742,CC(C#C)C12CN(C1)C2,2.84194,1.3002,1.06578,1.6822,84.31,-0.2263,0.049,0.2752,1195.9939,0.170372,-365.900313,-365.891561,-365.890617,-365.933971,33.737,-1907.171160957,-1919.4552771411,-1930.717181164,-1772.2993965691
gdb_3949,c1c([nH]nn1)CO,7.82435,1.93953,1.57904,5.8627,51.83,-0.2502,0.0003,0.2505,719.9692,0.091607,-356.680129,-356.673745,-356.672801,-356.711319,21.885,-1143.5008655741,-1150.159363573,-1156.678554574,-1064.5752935901
gdb_117320,CC(=O)NC(=O)COC,2.52206,1.0347,0.79968,5.332,70.83,-0.2402,-0.0239,0.2162,1447.1069,0.144853,-476.2693,-476.258951,-476.258007,-476.306124,34.915,-1729.028885965,-1738.5318822611,-1748.6077942741,-1608.746705827
gdb_42807,O=C1C2CC(C#N)C1N2,2.81093,1.49286,1.23502,4.6297,69.51,-0.2601,-0.0242,0.236,1010.329,0.114879,-416.803787,-416.796679,-416.795734,-416.835641,27.12,-1562.0054429441,-1570.8771651861,-1579.173461675,-1458.8649261591
gdb_108242,OCC12CCC1(O)C2O,2.26527,1.5262,1.17777,3.5862,71.38,-0.2424,0.0484,0.2908,1114.9822,0.158286,-460.115436,-460.106389,-460.105445,-460.148973,34.666,-1781.0820125331,-1792.2912058001,-1802.960113818,-1652.359836345
gdb_53411,CC#CC1CCC2OC12,4.12287,0.8937,0.80931,1.6179,84.2,-0.2382,0.0599,0.2981,1478.2101,0.159246,-385.864446,-385.855549,-385.854605,-385.899957,32.255,-1896.9352341491,-1908.2398087841,-1918.908716802,-1769.963808071
gdb_1438,CNC(=O)CC#N,4.63736,1.83987,1.33924,1.1437,55.82,-0.2683,0.0125,0.2807,844.3381,0.101276,-340.684749,-340.676921,-340.675977,-340.717783,25.845,-1295.004128498,-1301.645683754,-1308.75787076,-1210.858309143
gdb_29119,c1c(oc(=O)c(=O)o1)O,3.14499,1.51688,1.02339,4.4408,56.22,-0.2423,-0.0838,0.1585,1023.8579,0.063928,-529.681658,-529.673911,-529.672967,-529.715265,26.956,-1236.9011876611,-1241.816465658,-1247.741405636,-1161.1947368471
gdb_99343,CNC(=O)COCC#C,3.59115,0.71814,0.60528,3.1064,76.72,-0.2456,0.0195,0.2651,1782.2825,0.144387,-439.066438,-439.055772,-439.054828,-439.104034,35.88,-1738.40700797,-1747.711711422,-1757.787623435,-1618.865288452
gdb_78574,CC1C2C3C(C#C)C2C13,4.96382,1.04365,0.99554,0.8533,86.65,-0.2517,0.0481,0.2998,1251.1385,0.158594,-348.647224,-348.639291,-348.638347,-348.679408,31.672,-1897.302326914,-1909.2124477341,-1919.881355752,-1768.4992020651
gdb_89565,CC1CC2(C1)CN=CO2,4.59738,1.0283,0.98084,2.0519,79.21,-0.2423,0.0272,0.2695,1279.9132,0.171976,-403.163064,-403.154834,-403.15389,-403.196338,31.562,-1935.3739254531,-1947.9849738261,-1959.246877849,-1800.0051739371
gdb_20703,CC1=NC=NNC1=N,3.38532,2.37537,1.40784,1.3394,68.66,-0.2255,-0.0644,0.1611,831.1987,0.109275,-374.915104,-374.908248,-374.907304,-374.946119,25.653,-1374.830803406,-1382.970850154,-1390.675405656,-1279.930734809
gdb_79844,OC1C2C3COC1C23O,2.73249,1.71352,1.46474,2.5233,66.31,-0.2387,0.0656,0.3043,938.6074,0.136982,-458.921412,-458.914079,-458.913134,-458.952766,29.573,-1659.6728262311,-1670.180464436,-1679.662752935,-1542.9517596681
gdb_64635,CC1(N=CNC1=O)C#C,2.29951,1.63903,1.41246,2.6143,72.12,-0.2477,-0.0245,0.2232,990.6144,0.111672,-416.818337,-416.80992,-416.808976,-416.851202,31.317,-1571.135698894,-1579.186011855,-1587.482935853,-1468.629593708
gdb_21023,Cn1cnc(n1)C=O,7.0763,1.33847,1.13364,6.2485,63.34,-0.2541,-0.0543,0.1998,985.2026,0.096669,-394.813255,-394.806138,-394.805194,-394.845186,24.289,-1323.19057776,-1330.278291915,-1337.389851412,-1235.60287154
gdb_72239,OC12CC3OCC1(O)C23,2.63289,1.94056,1.35845,2.2863,66.94,-0.2293,0.051,0.2802,940.0218,0.136198,-458.918906,-458.9115,-458.910555,-458.95016,30.193,-1658.1002886771,-1668.562118725,-1678.044407224,-1541.316471214
gdb_75316,NC1=NCC2NC12C#N,2.58332,1.70275,1.18782,1.4489,72.43,-0.2434,-0.0106,0.2328,1014.1969,0.11496,-412.988985,-412.981358,-412.980413,-413.020907,29.313,-1517.343744887,-1525.889162449,-1534.185458938,-1413.885708548
gdb_99279,CC(C)CCC(=O)OC,4.35791,0.62229,0.56542,1.5753,83.55,-0.2673,0.0193,0.2866,2033.8625,0.202722,-425.475811,-425.464374,-425.463429,-425.514493,39.559,-2143.2111813431,-2156.4754665851,-2169.515731114,-1991.231639088
gdb_109346,OCC1=CCCC2NC12,2.8484,1.2662,0.95308,1.8463,80.8,-0.2309,0.018,0.2489,1258.2863,0.173038,-403.13032,-403.121946,-403.121002,-403.163412,32.396,-1914.826770757,-1927.347457834,-1938.609361857,-1779.3438126031
gdb_23570,ON=C1C2NC1C1CC21,3.00605,1.53104,1.32901,1.9868,74.9,-0.2424,0.0136,0.256,999.1063,0.137805,-417.894771,-417.887718,-417.886774,-417.9261,28.777,-1618.756101886,-1629.439442611,-1638.922358619,-1501.915181104
gdb_22948,ON=C1COC1CC#N,4.32887,0.85139,0.73866,5.0726,70.57,-0.2681,-0.025,0.2431,1437.4155,0.111065,-453.886676,-453.877917,-453.876973,-453.921093,30.691,-1477.3431836821,-1485.178261056,-1493.475185054,-1375.554948792
gdb_120362,CCOC1C=CNC1=O,3.19506,1.063,0.84489,3.6146,75.21,-0.2226,-0.0163,0.2062,1374.8694,0.14678,-439.113521,-439.104443,-439.103499,-439.148362,32.585,-1767.9520142171,-1778.2532019611,-1788.329113974,-1646.6815074041
gdb_122209,CCC1(CC1)CCOC,2.50625,0.83118,0.70375,1.0413,90.05,-0.2497,0.0807,0.3304,1754.7611,0.22714,-389.473696,-389.462689,-389.461745,-389.510609,39.926,-2278.2172326571,-2293.5290797661,-2307.755963814,-2112.012688881
gdb_116518,OCC1COCCCO1,2.86708,1.17285,0.90358,2.2194,74.95,-0.2471,0.078,0.3252,1314.053,0.183697,-461.347605,-461.338709,-461.337765,-461.381377,33.661,-1926.4275296401,-1939.508582254,-1951.363482282,-1784.481856295
gdb_91886,CC1CN2CC2C(=O)O1,2.43451,1.70199,1.09203,3.4977,72.42,-0.244,0.0005,0.2445,1107.1044,0.148379,-439.097253,-439.089258,-439.088314,-439.129997,30.421,-1757.7436978051,-1768.724477796,-1778.800389809,-1635.1573046191
gdb_34077,C#CC12CC3C(C=C1)N23,3.52044,1.58985,1.36746,1.8887,78.99,-0.2215,-0.0053,0.2162,954.8654,0.124917,-363.532434,-363.525535,-363.524591,-363.563368,28.471,-1677.0090173741,-1686.9016967591,-1695.791616762,-1567.1698420141
gdb_51038,C1CC(C1)(C#N)OC=O,2.50695,1.26743,0.99357,4.4325,70.42,-0.291,-0.0162,0.2749,1201.0247,0.122865,-437.903573,-437.894827,-437.893883,-437.937828,30.816,-1636.5503745991,-1645.2827898431,-1654.172709846,-1528.283109284
gdb_14648,CC#CCCOC=N,13.35494,0.58462,0.56603,3.6463,76.79,-0.253,0.0206,0.2736,1908.4385,0.13969,-363.836865,-363.826829,-363.825885,-363.875912,32.012,-1634.871788024,-1643.683269402,-1653.166812919,-1525.6237261421
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_92561,CC1OC2OCC3C1C23,2.68595,1.75293,1.6492,2.7207,73.07,-0.2505,0.0754,0.3259,940.3409,0.161862,-423.028204,-423.021058,-423.020114,-423.059792,28.703,-1863.0190002081,-1875.421715593,-1886.090623611,-1733.3298326511
gdb_65969,CC1(OCC11CC1)C=O,2.15562,1.59537,1.31626,2.5298,75.44,-0.24,-0.0302,0.2098,1079.4223,0.156431,-423.003674,-422.994486,-422.993542,-423.037891,33.749,-1847.6262044381,-1858.7475464451,-1869.416454463,-1719.586758042
gdb_45549,N=C1CC2COCC2O1,3.50385,1.3501,1.15679,2.2463,72.07,-0.2579,0.0246,0.2825,1079.0714,0.150732,-439.113003,-439.105684,-439.10474,-439.145441,28.128,-1767.626964555,-1779.03194063,-1789.107852643,-1644.848553615
gdb_132331,FC1=CC(=N)NC(F)=N1,1.963,1.84968,0.95233,2.9498,61.61,-0.2311,-0.0393,0.1919,1075.508,0.078093,-518.10249,-518.095678,-518.094734,-518.134013,25.893,-1271.04457986,-1277.4351315161,-1283.9530674991,-1187.363117165
gdb_1966,CCN1CC(=O)C1,8.12337,1.50529,1.33845,2.653,62.33,-0.2298,-0.0228,0.2071,897.3438,0.13542,-325.767721,-325.760417,-325.759472,-325.79919,26.33,-1495.331356676,-1504.968012389,-1513.858559901,-1390.455149997
gdb_46223,N=C1OCC11NC1C#C,2.8456,1.35189,1.0752,3.5327,74.17,-0.254,0.0009,0.2549,1113.8891,0.111668,-416.728489,-416.720413,-416.719468,-416.761359,30.194,-1514.7552702621,-1523.019563792,-1531.315860281,-1412.252302621
gdb_113132,COC1CC1(C#N)C#N,2.17849,1.34692,1.10491,4.4705,72.25,-0.2812,-0.014,0.2672,1151.5486,0.111028,-416.801312,-416.792267,-416.791322,-416.835443,31.634,-1560.4523581691,-1568.108595478,-1576.404891967,-1458.740679377
gdb_95270,CC1CCC2OC=NC12,2.61625,1.75709,1.26225,1.6186,77.76,-0.2454,0.0235,0.2689,1046.4831,0.174094,-403.190526,-403.182892,-403.181948,-403.222659,30.117,-1952.606577611,-1965.591621348,-1976.853525371,-1816.5218383261
gdb_5355,c1cncnc1C#N,6.22539,1.59693,1.27091,3.413,64.61,-0.2822,-0.0904,0.1918,853.942,0.075293,-356.502851,-356.496966,-356.496022,-356.533042,21.261,-1265.427746801,-1271.512074065,-1277.437641552,-1190.375160365
gdb_92149,CC1CC2OC3C1C23O,2.92784,1.49862,1.44848,0.9036,73.6,-0.2202,0.0695,0.2897,1011.1015,0.159888,-422.989026,-422.981324,-422.980379,-423.020713,31.211,-1838.4344526061,-1850.488272987,-1861.1565534961,-1708.80740844
gdb_43985,O=C1CC23CCCC12N3,3.07398,1.57995,1.34655,2.5376,76.18,-0.2345,-0.0134,0.2211,997.7558,0.150036,-401.933124,-401.925977,-401.925033,-401.964575,28.892,-1791.4271259071,-1802.940661039,-1813.016573052,-1668.2853872561
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_10661,OCC1(CC1O)C=O,3.03698,1.6192,1.29762,4.1042,62.37,-0.2569,-0.0319,0.225,962.1,0.128491,-420.861518,-420.853046,-420.852102,-420.894393,30.667,-1525.9368531331,-1534.8405783341,-1543.731125846,-1419.297346164
gdb_80236,OC1C2OC(=N)C1C2=O,2.33988,1.85248,1.35713,2.0795,63.67,-0.2515,-0.0515,0.2,938.5338,0.101056,-473.809672,-473.802487,-473.801543,-473.841295,27.716,-1441.293419141,-1449.227642937,-1456.93157093,-1344.489488238
gdb_81044,CC(=O)C12CC(C1)C2O,2.56175,1.53301,1.14367,3.0228,76.16,-0.2471,-0.0269,0.2201,1115.7863,0.158289,-422.996324,-422.987623,-422.986679,-423.030298,32.801,-1843.0140132881,-1854.440952178,-1865.109860196,-1714.8220822051
gdb_89431,CC12CC3C(C13)C(O)C2,2.75945,1.6288,1.39266,1.3608,81.13,-0.2483,0.0775,0.3258,1034.5584,0.183983,-387.074703,-387.066812,-387.065868,-387.106408,32.658,-2028.5307740481,-2042.2437282251,-2054.098628253,-1885.8000869441
gdb_68922,CC12CC1(C)OCCO2,2.20627,1.86027,1.28335,0.4405,78.61,-0.2241,0.0791,0.3032,1078.9832,0.181523,-424.21185,-424.202965,-424.202021,-424.244724,34.834,-1977.9158981081,-1991.0044808301,-2002.859380858,-1835.6627453531
gdb_91573,OC1CC2OC12CC#C,2.96614,1.28894,1.05839,2.1828,73.33,-0.2493,0.0447,0.2941,1154.656,0.133664,-421.749653,-421.740984,-421.74004,-421.783367,32.66,-1688.5683606631,-1698.238274353,-1707.721190361,-1573.5842390121
gdb_44715,O=C1OC2CC(=O)CC12,3.17679,1.37472,1.19554,4.3608,64.28,-0.2606,-0.038,0.2226,1028.1568,0.113286,-457.822542,-457.815422,-457.814478,-457.854785,26.867,-1597.9736313151,-1606.8378234491,-1615.134747447,-1495.1813820251
gdb_3260,C1C=CC=CCO1,3.64521,3.49006,1.89514,1.0522,65.87,-0.2183,-0.0285,0.1898,673.7721,0.126853,-308.51457,-308.508412,-308.507468,-308.544942,23.146,-1485.423617075,-1494.891472867,-1503.189651883,-1386.852620828
gdb_117095,CCCC(=O)C(C)C#C,2.25183,0.96672,0.75626,2.0279,84.99,-0.2407,-0.0159,0.2248,1597.5915,0.1783,-387.086049,-387.074972,-387.074028,-387.124054,39.09,-2035.6504911621,-2047.3642016651,-2059.219101693,-1896.873110758
gdb_112545,CCC1OC(C)(C)C1=O,2.53647,1.15556,1.00101,1.1211,79.97,-0.2451,-0.0259,0.2192,1336.016,0.178847,-424.246077,-424.235667,-424.234723,-424.281613,37.436,-1999.3936486511,-2011.525280148,-2023.380180176,-1858.810924854
gdb_111997,CC1C2C=CC(CO)N12,2.5039,1.476,1.22699,2.6094,79.49,-0.2219,0.0034,0.2252,1108.5743,0.171729,-403.117628,-403.109178,-403.108234,-403.150475,33.039,-1906.8624265291,-1919.3354229221,-1930.597326945,-1771.2257286701
gdb_69788,CC12CC1C1OC1C2=O,2.58378,1.90882,1.30881,3.0353,71.29,-0.2402,-0.0367,0.2035,976.4306,0.135956,-421.817517,-421.809941,-421.808997,-421.849346,29.593,-1731.1536314391,-1741.509412466,-1750.992328474,-1614.9866553231
gdb_32719,COC=Nc1cc[nH]c1,6.36552,0.73282,0.67577,3.8694,83.06,-0.1901,0.0106,0.2007,1636.1124,0.136264,-418.031246,-418.022418,-418.021474,-418.065782,31.493,-1704.3953926611,-1713.9649049111,-1723.447820919,-1589.5668932421
gdb_86768,CC1OC(CC#C)C1=O,3.15332,1.00059,0.84424,0.8235,75.76,-0.2531,-0.0382,0.2149,1372.6444,0.132315,-421.792423,-421.782984,-421.782039,-421.827548,33.594,-1715.4069205931,-1724.5936523531,-1734.075940852,-1601.3082141411
gdb_37336,C1C2C3CC(C4NC34)N12,3.24461,1.84732,1.77513,2.0675,76.45,-0.2229,0.0775,0.3004,865.9828,0.164545,-382.007478,-382.001558,-382.000614,-382.037254,26.704,-1825.8139915981,-1838.9860330171,-1849.654941035,-1694.8836112391
gdb_125930,CC1CC2=NNC(=O)N12,2.80797,1.62378,1.08677,3.843,71.0,-0.2167,0.0211,0.2379,1076.829,0.12583,-434.079109,-434.071227,-434.070283,-434.111967,29.056,-1585.825684584,-1595.0996400951,-1603.9895600981,-1476.3215990301
gdb_28512,c1cc(c(cc1N)N)N,3.13368,1.31537,0.93052,1.1286,86.42,-0.1673,0.0236,0.1909,1228.6023,0.150829,-398.194817,-398.186296,-398.185352,-398.227171,34.12,-1794.766728805,-1805.4174390621,-1815.493351075,-1671.831440615
gdb_60249,CC(C)CC1COC1C,2.86183,0.84232,0.78328,1.7891,89.0,-0.239,0.0767,0.3157,1647.2725,0.227333,-389.485796,-389.475013,-389.474069,-389.522519,39.387,-2285.8100915571,-2301.2625006821,-2315.48938473,-2119.4863210711
gdb_63515,CC1(C)OC11C2CC1O2,3.23417,1.27526,1.24021,3.3842,75.84,-0.24,0.0751,0.3151,1119.4107,0.156583,-422.936732,-422.928214,-422.92727,-422.969466,32.952,-1805.6194969601,-1817.1612699971,-1827.830178015,-1676.649454717
gdb_49984,O=CC1CC11CC(=O)N1,3.80662,0.93795,0.85899,3.4549,73.11,-0.2499,-0.0304,0.2195,1322.0997,0.122623,-437.897886,-437.889503,-437.888558,-437.931512,30.827,-1632.9817309161,-1641.941931927,-1650.831224421,-1524.3197624401
gdb_52214,O=COCC1OC1C#C,3.64623,0.83234,0.79536,4.9673,69.15,-0.2766,-0.0033,0.2733,1426.4491,0.109378,-457.717394,-457.708361,-457.707417,-457.752618,31.3,-1531.9923149831,-1539.6560824001,-1547.9530063981,-1431.0706700221
gdb_58866,CC(C)C12CN1CC2O,2.45703,1.41357,1.07208,1.7856,82.01,-0.2299,0.0625,0.2923,1224.3661,0.193062,-404.307525,-404.297829,-404.296884,-404.341861,36.789,-2025.681883188,-2039.150108855,-2051.597377379,-1877.6085844581
gdb_78733,CC1C2C3C1CC23C=O,4.54378,1.10998,1.02161,3.5064,81.86,-0.2424,-0.016,0.2264,1208.2211,0.159173,-385.857463,-385.849525,-385.848581,-385.8898,30.925,-1892.5533388021,-1904.4596945681,-1915.128602586,-1763.5901991581
gdb_65855,OC1(CNC(=O)C1)C#C,3.5144,1.10588,1.07235,4.7203,71.33,-0.2432,0.022,0.2652,1158.2395,0.123246,-437.890783,-437.882132,-437.881188,-437.924034,32.677,-1628.524534489,-1637.3165630881,-1646.206483091,-1519.627250138
gdb_77392,CC1C2(C)C3CC2C13O,2.13615,1.96726,1.24162,1.471,82.78,-0.249,0.0717,0.3207,1087.7842,0.181202,-387.028078,-387.019241,-387.018297,-387.060688,34.955,-1999.2731669231,-2012.3924975861,-2024.247397614,-1857.1103754641
gdb_51017,C1C(N1)(CC=O)CC=O,2.63037,1.14928,0.92434,2.3005,72.68,-0.2401,-0.0384,0.2017,1274.8777,0.144989,-439.073367,-439.063878,-439.062934,-439.109273,33.113,-1742.7550178311,-1752.7982993761,-1762.874211389,-1622.152808103
gdb_74368,CC1=CC(OCC1)C#N,2.76015,1.23602,0.919,5.1993,79.52,-0.2606,-0.0013,0.2594,1273.5757,0.147922,-401.969841,-401.961299,-401.960355,-402.00323,31.766,-1814.46737386,-1825.105533937,-1835.18144595,-1692.541747651
gdb_81064,CC1C2CC1(C2)C1CC1,2.64903,1.37893,1.1176,0.2331,89.98,-0.2598,0.0931,0.3529,1216.5302,0.206844,-351.096919,-351.088364,-351.08742,-351.130085,34.22,-2178.8047468411,-2193.8787680391,-2206.919660077,-2023.8759122861
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_48846,O=CC12CC1OCCN2,2.95463,1.40357,1.14148,2.2573,73.46,-0.2192,-0.0189,0.2004,1094.6449,0.148044,-439.064908,-439.056898,-439.055954,-439.097525,30.775,-1737.4469192001,-1748.4182865561,-1758.494198569,-1614.7808323711
gdb_60190,CC(O)CC1NC1C#C,2.87175,0.9342,0.85407,3.2011,82.47,-0.2451,0.0258,0.2709,1452.3245,0.16924,-403.08993,-403.080212,-403.079268,-403.124862,36.523,-1889.481682247,-1901.158997228,-1912.420901251,-1755.153340653
gdb_133140,CC1=C(F)C(=N)ON=C1,2.33028,1.85543,1.03962,3.5679,70.69,-0.2414,-0.0692,0.1722,1061.9018,0.099492,-477.953938,-477.946019,-477.945075,-477.986769,28.786,-1422.990864138,-1430.464496328,-1438.168424321,-1326.980104611
gdb_6563,CC12CC(C)(C1)C2O,3.00294,1.93239,1.48631,1.4211,75.72,-0.2441,0.0731,0.3172,947.9906,0.175885,-348.968632,-348.960169,-348.959225,-349.000683,32.907,-1865.8183178571,-1878.2831566331,-1889.545688165,-1732.431867272
gdb_50329,O=CC1CN2CC3C1C23,3.09338,1.55176,1.52034,2.8572,74.01,-0.2252,-0.0237,0.2015,950.6413,0.149574,-401.911543,-401.904455,-401.903511,-401.94348,27.859,-1777.884854178,-1789.435412341,-1799.511324354,-1655.0480849011
gdb_6568,CC1C2(C)CC1(O)C2,2.91858,1.97379,1.48641,1.2576,75.58,-0.2529,0.0822,0.3351,942.5769,0.176089,-348.96759,-348.959196,-348.958252,-348.999587,32.816,-1865.164453479,-1877.6725903761,-1888.935121908,-1731.7441174081
gdb_72640,CC12CC=CC1(C)CO2,2.00796,1.93265,1.56497,1.5855,82.68,-0.2381,0.0218,0.2598,1023.3342,0.182249,-387.09822,-387.089677,-387.088732,-387.130643,33.944,-2043.2879032011,-2056.5917215101,-2068.445994029,-1901.0077675591
gdb_41834,C1OC2CN3C1C3C=C2,2.42097,2.2313,1.92281,1.2208,74.76,-0.2158,-0.0025,0.2133,843.0754,0.152093,-401.93036,-401.924104,-401.92316,-401.960537,26.669,-1789.692691031,-1801.765336682,-1811.841248695,-1665.751505914
gdb_47,C1CCC1,10.66107,10.66107,6.30452,0.0,41.83,-0.2982,0.0956,0.3938,268.4432,0.110511,-157.115484,-157.111322,-157.110378,-157.141657,14.696,-1083.213565908,-1091.267016414,-1097.788089942,-1009.645038257
gdb_95216,CC1OCC2NC2C1C,2.44028,1.66643,1.17606,2.4612,81.64,-0.2398,0.0687,0.3085,1132.5913,0.195939,-404.334244,-404.325683,-404.324739,-404.366942,34.063,-2042.4482961591,-2056.628744541,-2069.076640574,-1893.347137687
gdb_84173,CC1C=C(C=O)C2CN12,3.63577,1.18289,0.98346,3.2939,80.67,-0.2337,-0.0635,0.1702,1211.8522,0.147681,-401.943155,-401.935038,-401.934094,-401.975879,30.773,-1797.7216686861,-1808.6265200881,-1818.702432101,-1675.3787489921
gdb_1135,CC1(CC(=O)C1)C,4.92901,1.86219,1.77689,2.9233,64.37,-0.2386,-0.0171,0.2215,792.7756,0.146177,-309.738198,-309.730638,-309.729694,-309.769847,28.491,-1625.409579813,-1635.774773475,-1645.258944501,-1514.2689507871
gdb_13754,NC(=O)C1CC1C=O,3.48552,1.38039,1.22718,4.8959,63.59,-0.239,-0.0206,0.2185,1007.2966,0.117978,-399.833177,-399.824948,-399.824004,-399.866359,29.257,-1496.224301983,-1504.391959127,-1512.689510634,-1396.410837916
gdb_32694,CCN=c1[nH]c(co1)C,6.118,0.79535,0.71319,3.7004,83.06,-0.183,0.0364,0.2194,1624.2296,0.158038,-419.238062,-419.228264,-419.22732,-419.274024,34.703,-1833.831674091,-1844.5696080991,-1855.238516117,-1706.527040734
gdb_84962,CC1NC(=O)C(=O)C1C,2.24294,1.64205,1.06534,5.8292,72.99,-0.2313,-0.0599,0.1714,1141.8292,0.147527,-439.148357,-439.139528,-439.138584,-439.181943,32.895,-1789.811917741,-1800.269355226,-1810.345267239,-1667.753887133
gdb_53352,CC#CC1CC=CC1O,2.62374,1.11917,0.92446,1.9013,84.84,-0.2454,0.0171,0.2625,1351.3915,0.158629,-385.876423,-385.867,-385.866056,-385.911868,34.113,-1904.4509094421,-1915.4254143431,-1926.094322361,-1777.4380677701
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_34712,N#CC1C2C3C=CC1C23,3.13148,1.6607,1.47348,4.2405,75.77,-0.2401,-0.0034,0.2367,921.0933,0.126812,-363.596445,-363.589872,-363.588928,-363.627364,26.668,-1717.176495973,-1727.2737432921,-1736.163663295,-1607.327907978
gdb_45154,O=C1NC2CC3(CO3)C12,2.96757,1.57489,1.20323,4.7795,69.5,-0.2479,0.0202,0.2681,1017.2171,0.124672,-437.863187,-437.855888,-437.854944,-437.89517,28.293,-1611.207796125,-1620.8482168921,-1629.738136895,-1501.5148303621
gdb_31836,Cc1cnc(cn1)NC,4.95357,1.01599,0.85316,1.8905,86.74,-0.2053,-0.0312,0.1741,1364.8454,0.148748,-398.188688,-398.179784,-398.17884,-398.222762,32.1,-1790.920726144,-1801.331100454,-1811.407012467,-1669.064753434
gdb_129066,N=C1C=NNC(=N)N=C1,3.3683,1.44686,1.03676,1.3983,79.98,-0.2451,-0.0933,0.1518,1073.7343,0.103888,-429.025807,-429.018566,-429.017622,-429.058225,27.053,-1391.845709941,-1399.744165724,-1407.448093717,-1295.076292033
gdb_39626,C1CC(C1)C12CC(C1)O2,3.90123,1.15243,1.07693,1.6709,83.0,-0.2314,0.087,0.3184,1216.2913,0.1834,-387.015019,-387.007118,-387.006173,-387.047864,31.313,-1991.0785268921,-2004.7852059791,-2016.639478498,-1849.0632000481
gdb_108309,CC1OC2(CO)CNC12,2.82888,1.34529,1.08966,2.5305,74.95,-0.2262,0.0628,0.289,1176.571,0.170829,-440.23643,-440.227588,-440.226644,-440.270015,33.634,-1844.7358979841,-1856.9622833401,-1868.224187363,-1709.306278095
gdb_123741,c1nc(no1)C2CCC2,4.91747,1.03405,0.9295,0.9907,73.43,-0.2834,-0.0218,0.2616,1254.8989,0.138105,-418.000654,-417.99321,-417.992266,-418.033874,27.444,-1685.198637333,-1695.636622039,-1705.119538047,-1569.5443360701
gdb_126372,CCc1[nH]nc(n1)NC,4.80279,0.8977,0.78967,1.7487,79.69,-0.1976,0.028,0.2256,1496.2995,0.160965,-415.425776,-415.416336,-415.415392,-415.46085,33.597,-1790.748788678,-1801.710743399,-1812.379651417,-1662.526737163
gdb_77590,CC1C2(C)OC2C11CO1,2.7354,1.4206,1.20042,0.9113,75.62,-0.2472,0.0751,0.3223,1119.9614,0.156735,-422.972017,-422.963238,-422.962294,-423.005073,33.418,-1827.7611520251,-1839.139145213,-1849.808053231,-1698.99316768
gdb_55452,CC(=O)C1CCCCC1,3.08052,1.03547,0.90191,2.5808,85.93,-0.2361,-0.0068,0.2293,1407.4462,0.206726,-388.343289,-388.333918,-388.332973,-388.378108,35.415,-2196.7282864081,-2211.289632753,-2224.329897282,-2042.580700558
gdb_102439,CCC(NC)C(=O)C#N,2.38835,1.08493,0.96155,3.9469,77.66,-0.235,-0.0863,0.1487,1335.8769,0.156978,-419.216066,-419.205587,-419.204643,-419.252065,36.427,-1820.0289861271,-1830.339586506,-1841.008494524,-1692.7475706031
gdb_17174,CCC12NC3C1OC23,3.99511,1.81862,1.55483,1.5239,67.54,-0.2345,0.0566,0.2911,871.6288,0.141877,-363.748749,-363.741713,-363.740768,-363.780086,27.167,-1579.57820498,-1590.272213358,-1599.755129366,-1465.492048708
gdb_78792,CC1C2C3N2C(=O)C13O,2.17792,1.89221,1.64427,2.9937,67.58,-0.2499,-0.0012,0.2487,924.0329,0.123285,-437.844582,-437.836784,-437.83584,-437.876585,30.024,-1599.53299118,-1608.8602849561,-1617.7502049591,-1489.852575597
gdb_57607,CC(C)(CC#N)C1CN1,3.30311,0.98027,0.92776,3.0856,82.27,-0.2551,0.0294,0.2844,1348.6464,0.181697,-383.264516,-383.254641,-383.253697,-383.299187,36.804,-1986.765030026,-1999.2323788381,-2011.087278866,-1845.5353444501
gdb_81822,CC1C2CC2(O)C1C#C,2.11377,1.65097,1.14532,1.6949,81.19,-0.2371,0.0459,0.2831,1131.9272,0.157265,-385.825658,-385.816621,-385.815677,-385.85886,35.157,-1872.595415057,-1883.8121384321,-1894.48104645,-1744.1750706981
gdb_25360,c1c(c[nH]c1C=O)C=O,6.96046,0.85122,0.75846,1.0342,78.29,-0.2493,-0.0622,0.1871,1376.1888,0.101955,-436.757465,-436.749835,-436.74889,-436.790032,27.452,-1545.2089095411,-1552.8645193411,-1560.567819825,-1449.2533708061
gdb_90627,CC1(C#N)C2C(O)CN12,3.47265,1.18666,1.1026,5.003,73.37,-0.2616,0.017,0.2785,1132.4036,0.135377,-417.964537,-417.955983,-417.955038,-417.997392,32.185,-1662.53489478,-1672.2763444961,-1681.758632995,-1546.651552732
gdb_7431,CN(C)C(=O)C(=N)N,3.33604,1.67881,1.16379,0.9904,69.08,-0.2373,-0.0194,0.2179,1026.4237,0.141879,-397.213709,-397.204487,-397.203543,-397.248208,32.324,-1573.793827018,-1583.114845704,-1592.598389221,-1461.075640366
gdb_121072,OCCC1CCC(=N)O1,3.08796,0.92302,0.79618,2.6551,76.63,-0.2549,0.0309,0.2858,1475.3702,0.17159,-440.307621,-440.298405,-440.297461,-440.342506,33.626,-1889.4088912031,-1901.400588193,-1912.662492216,-1754.7950330141
gdb_63933,CC1(C)CC2OCC12C,2.25961,1.56634,1.36886,1.8797,84.57,-0.2366,0.069,0.3056,1120.3729,0.204544,-388.266935,-388.257561,-388.256617,-388.300784,36.739,-2148.815464222,-2163.3749280401,-2176.415820078,-1994.0591946421
gdb_30470,CN=c1[nH]cc(o1)C#N,3.90274,1.06955,0.84391,4.2691,77.03,-0.2158,-0.0424,0.1734,1282.8146,0.10106,-432.895697,-432.887216,-432.886272,-432.929972,29.479,-1471.07562379,-1478.1965959221,-1485.900523915,-1375.831680261
gdb_23128,OCC1CC=CC1=NO,1.83398,1.77244,0.94388,2.4707,79.28,-0.2304,-0.0375,0.1928,1215.2234,0.148083,-439.060043,-439.051466,-439.050522,-439.093558,32.356,-1734.3940879151,-1745.009657668,-1755.085569681,-1612.291504168
gdb_9812,CC1(CN1)C(=O)C#N,3.63273,1.70453,1.27572,4.6008,63.68,-0.2738,-0.0914,0.1824,920.9599,0.105852,-378.711559,-378.703533,-378.702589,-378.744746,28.281,-1407.9795938401,-1415.386082567,-1423.090638069,-1314.802664957
gdb_42725,O=C1C2C=CC3CN2C13,3.07829,1.88634,1.64906,3.2846,72.53,-0.2327,-0.0334,0.1993,858.1596,0.12667,-400.705008,-400.698828,-400.697884,-400.735273,25.914,-1648.6249027771,-1658.9681336241,-1667.858053627,-1538.1099002241
gdb_90970,CC1CC2C3CC2(C1)O3,3.60997,1.30698,1.21805,2.1735,82.08,-0.2298,0.0717,0.3014,1119.4359,0.183735,-387.011353,-387.00368,-387.002736,-387.043624,31.576,-1988.778078898,-2002.6278300371,-2014.482730065,-1846.4025618881
gdb_41927,C1OC2COC3C1C3O2,2.31973,2.25169,1.95651,1.0548,65.62,-0.2354,0.0657,0.3011,829.1641,0.139278,-458.93455,-458.92816,-458.927216,-458.96516,26.105,-1667.9170394731,-1679.016418665,-1688.499334673,-1550.729106214
gdb_92318,OC1CC2NCC(=O)C12,2.38587,1.8565,1.22673,3.3722,70.37,-0.2285,-0.0387,0.1898,1019.3502,0.148706,-439.084718,-439.076806,-439.075862,-439.117393,30.673,-1749.8778724901,-1760.910735728,-1770.986647741,-1627.248181183
gdb_21314,COCc1ncno1,7.30185,1.16907,1.05473,2.6375,59.86,-0.2751,-0.0308,0.2443,1085.6971,0.107287,-415.84114,-415.833706,-415.832762,-415.874209,24.985,-1352.616984806,-1360.3943313521,-1368.098886854,-1259.109986189
gdb_117630,CC(C)(CC[NH3+])C([O-])=O,2.55625,0.98355,0.8532,18.4008,84.44,-0.1447,-0.0481,0.0966,1453.5995,0.19227,-441.432055,-441.421099,-441.420155,-441.46901,39.225,-1967.1497261951,-1979.8266630131,-1992.274559046,-1820.4638498641
gdb_111096,COC1C2OC1C(C)=C2,3.72976,1.09563,1.04932,2.6364,77.8,-0.2283,0.0095,0.2378,1249.8163,0.15795,-422.96829,-422.959688,-422.958743,-423.001696,32.191,-1825.4224259821,-1836.9114882631,-1847.5797687721,-1696.874069787
gdb_76689,OC1C(O)C1CC1CO1,3.47322,0.88321,0.83773,2.6562,72.0,-0.2355,0.0495,0.285,1429.0324,0.157745,-460.105832,-460.096578,-460.095633,-460.140811,34.036,-1775.0554160971,-1786.134715001,-1796.80299551,-1647.238107887
gdb_112282,COC1CC(=O)C1OC,2.35448,1.26944,0.94381,2.8711,73.94,-0.2271,-0.0245,0.2026,1306.5305,0.155836,-460.135503,-460.125648,-460.124704,-460.170844,34.503,-1793.6742356361,-1804.376401631,-1815.045309649,-1666.0840856841
gdb_29256,NC1=COC(=O)OC1=N,3.31365,1.4711,1.02011,3.953,65.42,-0.2266,-0.0453,0.1813,1060.4422,0.090018,-489.933791,-489.926268,-489.925323,-489.965969,28.168,-1370.575037368,-1377.407982869,-1384.518287348,-1280.496747927
gdb_40014,C1CC11CC2OC2C=C1,3.52889,1.35452,1.12929,2.1485,81.49,-0.2312,0.0034,0.2346,1112.9486,0.16082,-385.868884,-385.861402,-385.860458,-385.90111,30.128,-1899.720119091,-1911.9126189611,-1922.581526979,-1770.6873259481
gdb_96035,OC1CCOC1CC#C,3.11861,1.09511,0.8778,3.2728,77.42,-0.2478,0.061,0.3088,1330.7048,0.158034,-422.991808,-422.982433,-422.981489,-423.027138,34.225,-1840.180182644,-1851.184180468,-1861.853088486,-1712.839153765
gdb_52970,CC#CC12CC1C1NC21,4.61119,0.9038,0.84306,1.6642,87.74,-0.1996,0.0413,0.2409,1425.8226,0.14672,-364.702822,-364.694235,-364.693291,-364.73781,32.121,-1783.5864009521,-1794.1969506331,-1804.272862646,-1662.9201853061
gdb_66058,CC1(CNC1C#N)C=O,2.2244,1.34579,1.21817,4.4664,73.22,-0.2599,-0.0464,0.2135,1120.173,0.134736,-418.00426,-417.995138,-417.994194,-418.038657,32.384,-1687.461434787,-1696.846459391,-1706.329375399,-1572.545711617
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_41270,C1OC23CC4OC(C12)C34,3.49531,1.89321,1.51663,0.842,70.44,-0.2398,0.0592,0.299,873.5724,0.137857,-421.738029,-421.731931,-421.730987,-421.768162,25.873,-1681.274196047,-1692.557435376,-1702.0403513841,-1564.042964667
gdb_16116,N#CC12CC1CCN2,3.9948,1.73106,1.47733,5.2403,69.01,-0.245,0.0305,0.2755,878.028,0.13312,-342.784442,-342.777526,-342.776582,-342.815517,26.553,-1590.047565136,-1599.9283218501,-1608.818869362,-1482.430399145
gdb_55364,NC(=O)C1CCC2CN12,3.11485,1.3835,1.09186,2.6821,74.4,-0.2389,0.0314,0.2703,1126.1774,0.161451,-419.229138,-419.220917,-419.219973,-419.262368,31.76,-1828.231783775,-1839.959299476,-1850.628207494,-1699.21279583
gdb_108742,CNC1=CC(=N)OC1=O,3.69678,1.22934,0.93019,4.0893,77.94,-0.2267,-0.0677,0.159,1197.6586,0.113377,-454.003722,-453.995409,-453.994465,-454.03729,29.884,-1550.790602096,-1558.905548484,-1567.202472482,-1448.469612065
gdb_266,CCOC(=O)N,8.98436,2.12697,1.75865,2.4228,46.82,-0.2644,0.0591,0.3235,686.248,0.107556,-323.6788,-323.671741,-323.670797,-323.710041,24.01,-1207.0474469861,-1214.170929154,-1221.283743669,-1124.27022476
gdb_121826,COCCC(C)(O)C=O,3.32566,0.88251,0.83571,3.8744,76.0,-0.2441,-0.0202,0.2239,1477.7306,0.178536,-461.364411,-461.353572,-461.352628,-461.400817,38.486,-1936.9734458941,-1948.8352485211,-1960.690148549,-1796.680631255
gdb_85655,CN1CC(C#N)C(=O)C1,2.03117,1.69439,1.1908,4.1259,72.53,-0.2319,-0.0483,0.1836,1082.0806,0.136053,-418.027889,-418.019342,-418.018398,-418.061625,31.12,-1702.288844948,-1712.034687227,-1721.517603235,-1586.958338329
gdb_31794,Cc1ccc(cc1)CO,4.65165,0.94735,0.80036,1.3166,87.45,-0.2255,0.0064,0.2319,1436.2672,0.15986,-385.958985,-385.949932,-385.948987,-385.994282,32.893,-1956.2593075,-1967.4659907311,-1978.13427124,-1829.1535944961
gdb_107192,OCC12CC1C1C(O)C21,2.97,1.20266,1.13992,2.4876,75.25,-0.2095,0.0657,0.2752,1164.909,0.158529,-422.935753,-422.927213,-422.926268,-422.96886,33.291,-1805.005165649,-1816.5331334881,-1827.201413997,-1676.269184263
gdb_14543,OC1(C#N)C2CCC12,4.68848,1.58056,1.45348,3.8753,66.05,-0.2753,0.0133,0.2886,879.1,0.119146,-362.639324,-362.632162,-362.631218,-362.670426,27.28,-1511.255652569,-1520.093489325,-1528.391040832,-1410.3929934541
gdb_571,C#CCC1CC1,10.85908,1.95333,1.7863,0.6877,58.69,-0.2584,0.0556,0.314,694.8847,0.118801,-233.249538,-233.243054,-233.24211,-233.279588,23.656,-1359.637555498,-1368.012290612,-1375.718101132,-1270.24764343
gdb_20878,CCCc1ccon1,6.65564,1.03852,0.95704,2.8771,70.22,-0.2605,-0.0054,0.2551,1229.5144,0.142655,-363.868724,-363.860925,-363.859981,-363.901803,28.01,-1654.863597255,-1665.0788162661,-1674.562359783,-1541.870561661
gdb_44311,O=C1CC2C3C4CC13N24,3.31816,1.92357,1.44328,3.2182,73.06,-0.2379,-0.0209,0.217,886.7451,0.125947,-400.660451,-400.654299,-400.653355,-400.690807,25.549,-1620.6649842641,-1631.0257853631,-1639.915705366,-1510.20708503
gdb_63008,CC1(O)C2CC2C2NC12,2.41643,1.73937,1.50576,1.6831,77.17,-0.2328,0.072,0.3048,996.8135,0.171714,-403.114604,-403.106597,-403.105653,-403.146363,33.023,-1904.9648393131,-1917.7158221931,-1928.977726216,-1768.645411662
gdb_51748,N=COC1COC1C#C,2.41682,1.30307,0.92617,3.0095,72.81,-0.2632,0.0032,0.2663,1237.1916,0.122038,-437.812498,-437.803455,-437.802511,-437.848037,31.454,-1579.399992424,-1587.946037495,-1596.835957498,-1471.938448665
gdb_21720,[NH3+]CC1=C([O-])ON=C1,3.86289,1.87674,1.30046,6.0829,59.65,-0.2189,0.0138,0.2327,882.1996,0.109388,-415.851116,-415.844324,-415.843379,-415.882178,25.43,-1358.87701459,-1367.057221914,-1374.7611499071,-1264.1106054101
gdb_6354,CC(=O)CC(=O)OC,4.30709,1.17384,1.02492,2.2976,62.99,-0.251,-0.0233,0.2277,1158.9058,0.127402,-420.931432,-420.922178,-420.921234,-420.966972,30.856,-1569.808517359,-1578.221530522,-1587.1120780341,-1464.841321875
gdb_10326,COC(C=O)C(C)=O,2.43972,1.76677,1.17562,2.5334,63.39,-0.2494,-0.0558,0.1936,1040.2135,0.125694,-420.88457,-420.875219,-420.874274,-420.91912,31.513,-1540.4021906011,-1548.7543353911,-1557.644255394,-1434.8137612071
gdb_93202,OC1CNC(=O)C(=O)C1,2.89818,1.32712,0.94101,6.1004,66.59,-0.2427,-0.0628,0.1799,1172.9131,0.124806,-475.067821,-475.059521,-475.058577,-475.101104,30.764,-1602.941620068,-1611.953276817,-1620.84319682,-1493.808392333
gdb_3474,CC12C3CC1CN23,4.55164,2.94482,2.6567,1.7442,63.92,-0.2307,0.1005,0.3312,615.8598,0.138272,-288.579114,-288.573228,-288.572284,-288.608362,23.342,-1513.654619476,-1524.18171046,-1533.072885481,-1407.64073898
gdb_61712,CC(OC=N)(C=O)C=O,2.5698,1.17187,1.00849,3.0016,68.91,-0.2623,-0.0729,0.1894,1215.4612,0.119439,-475.026361,-475.016504,-475.01556,-475.061628,33.774,-1576.9250969281,-1584.9597221641,-1593.8496421671,-1469.036847049
gdb_70890,CC12CC3(C)CC1C2C3,3.15007,1.4459,1.36075,0.0469,88.38,-0.2493,0.0838,0.3332,1101.7354,0.207976,-351.18652,-351.178488,-351.177544,-351.21816,33.755,-2235.03018075,-2250.4323891551,-2263.473281193,-2079.1437674611
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_11717,OC1CC2(OC12)C#C,6.32476,1.36842,1.25756,1.6968,65.07,-0.2502,0.0115,0.2617,937.7642,0.105386,-382.460625,-382.453386,-382.452442,-382.491939,27.687,-1411.391360273,-1419.292326092,-1426.996881594,-1317.3992971991
gdb_61759,CC(C)(O)C(O)CC=O,2.87989,0.91602,0.8257,4.6466,75.68,-0.2376,-0.0139,0.2237,1471.3531,0.178043,-461.376369,-461.365465,-461.364521,-461.41241,39.825,-1944.4771985161,-1956.298213058,-1968.153113086,-1803.9553430921
gdb_107498,OCC12NC1CC21CC1,2.76598,1.3646,1.10564,2.3318,79.16,-0.2212,0.0572,0.2784,1165.2403,0.171271,-403.078973,-403.070454,-403.06951,-403.111927,33.313,-1882.606066134,-1895.035764406,-1906.297668429,-1747.036511738
gdb_113046,COC1CC(CC#N)C1,5.66696,0.68231,0.64456,4.611,80.79,-0.2578,0.0328,0.2906,1728.0028,0.170238,-403.147117,-403.137592,-403.136648,-403.182448,34.148,-1925.36703943,-1937.165463648,-1948.427367671,-1791.2890739271
gdb_99887,CC(CO)(C#N)C1CO1,2.33193,1.29594,1.04774,1.8931,71.68,-0.285,0.0204,0.3054,1196.7502,0.145892,-439.069142,-439.059584,-439.05864,-439.103582,34.622,-1740.103792306,-1750.10377573,-1760.179687743,-1618.581654384
gdb_10190,CCOC(CN)C#N,2.1406,1.59104,0.96479,3.2958,69.5,-0.2511,0.0187,0.2698,1217.3125,0.152823,-381.120203,-381.110651,-381.109707,-381.155028,33.008,-1663.7221418081,-1673.725262777,-1683.801802299,-1544.831149123
gdb_99786,COC(C(C)O)C1CN1,2.0257,1.27055,0.9552,3.236,78.64,-0.2481,0.073,0.3211,1352.117,0.192366,-441.443142,-441.432652,-441.431708,-441.478797,38.035,-1974.1069184781,-1987.07627449,-1999.524170523,-1826.6052804471
gdb_121172,CCOC1CNC1=NC,2.46926,1.05673,0.79008,1.7137,83.41,-0.2237,0.027,0.2507,1519.9891,0.180986,-420.386987,-420.376573,-420.375629,-420.423681,36.223,-1926.940832002,-1939.069325954,-1950.924225982,-1786.7245734611
gdb_113723,CCC1CN1C(C)C#C,3.28007,0.89071,0.78484,1.5555,89.74,-0.2274,0.0512,0.2786,1556.4124,0.191276,-367.150021,-367.139499,-367.138554,-367.185771,38.724,-2063.522558415,-2076.4730891571,-2088.920357681,-1916.592581083
gdb_111881,OCC1C2CCCCC12,2.44887,1.25127,1.14723,1.3006,84.95,-0.2536,0.0727,0.3264,1235.8973,0.208634,-388.286498,-388.277712,-388.276768,-388.31998,34.435,-2161.091422789,-2176.0198618991,-2189.060753937,-2006.1048574061
gdb_19090,C1C2CC1C1CC2C1,3.53012,2.36261,2.30126,0.0,76.84,-0.2701,0.09,0.36,751.5001,0.182869,-311.814419,-311.808919,-311.807975,-311.843531,25.076,-1905.724125203,-1920.0489006551,-1931.311432187,-1770.749449339
gdb_69664,CC12CN1C1=NCCC21,3.61471,1.44697,1.21671,3.5429,80.29,-0.2316,0.0033,0.2349,1072.3576,0.160731,-382.019302,-382.011686,-382.010742,-382.051011,30.351,-1833.233658014,-1845.341444169,-1856.010352187,-1703.516252552
gdb_52761,CC#CC1(C)C(C)C1C,1.98905,1.08211,0.97542,0.176,96.21,-0.2215,0.0618,0.2833,1467.2609,0.202422,-351.136398,-351.124842,-351.123898,-351.174026,40.879,-2203.578174652,-2216.7690413411,-2229.809933379,-2051.4492852551
gdb_99234,CNC(=O)NCC(=O)N,4.04712,0.83045,0.76584,4.3927,70.8,-0.2278,0.0281,0.2559,1506.9881,0.147659,-472.478061,-472.467777,-472.466833,-472.514486,35.798,-1699.1531824751,-1708.6963393471,-1718.77225136,-1578.26043608
gdb_56497,OC(C#N)C(C#C)C#C,2.33721,1.25616,1.01651,3.1926,73.2,-0.2847,-0.003,0.2817,1181.5087,0.09717,-399.474276,-399.464772,-399.463828,-399.508818,33.914,-1504.181116103,-1510.661401546,-1518.365329539,-1409.7209313151
gdb_2375,CC1CC1C(C)=O,4.36265,1.92767,1.74273,2.5973,65.59,-0.2399,-0.0096,0.2303,815.6819,0.146894,-309.736982,-309.729082,-309.728138,-309.769021,28.531,-1624.6465288691,-1634.7983694711,-1644.282540497,-1513.7506283531
gdb_8416,CC1(O)CC2C(O)C12,3.41988,1.85861,1.56339,0.8725,67.43,-0.24,0.0678,0.3078,877.3402,0.152609,-384.903771,-384.895805,-384.89486,-384.935277,31.494,-1688.7842237591,-1699.783201511,-1709.859113524,-1568.170718869
gdb_5676,c1nc2c(o1)ocn2,5.63394,2.39327,1.67973,2.324,52.06,-0.2412,-0.02,0.2211,665.4703,0.063494,-413.467355,-413.462401,-413.461456,-413.496425,18.771,-1118.748773069,-1124.528130959,-1129.860074932,-1049.474289505
gdb_132521,Cc1ccc(cc1O)F,3.10616,1.28551,0.91442,2.8411,75.46,-0.2206,0.0012,0.2218,1196.2634,0.123929,-445.927967,-445.92001,-445.919066,-445.960208,30.76,-1703.9021705871,-1713.1303179411,-1722.0202379441,-1594.7664328161
gdb_11738,OCC12CC1C(=N)O2,4.6762,1.47702,1.28186,1.3817,63.4,-0.2642,0.0147,0.2789,943.357,0.118579,-399.762927,-399.755578,-399.754634,-399.79482,27.417,-1452.1417947331,-1460.861659797,-1469.159211304,-1351.5194715651
gdb_31521,CCc1[nH]c(c(n1)C)O,3.11188,1.08276,0.85796,2.2814,80.34,-0.1858,0.0471,0.233,1394.0185,0.158578,-419.260166,-419.250218,-419.249274,-419.295904,35.341,-1847.7021330271,-1858.3459406851,-1869.014848703,-1720.2569376541
gdb_67708,CC12C3COC1COC23,2.27354,1.96422,1.70536,1.8867,73.48,-0.2352,0.0891,0.3243,935.0336,0.161243,-423.01997,-423.012624,-423.01168,-423.051459,29.27,-1857.8520911021,-1870.1293046871,-1880.7982127051,-1728.1008001541
gdb_43286,C1CN2C(=C1)C=CC2=O,3.1633,1.70523,1.12334,4.139,82.98,-0.2122,-0.0606,0.1516,1028.9222,0.127286,-400.810757,-400.803667,-400.802723,-400.842734,26.935,-1714.9833520181,-1724.7555496751,-1733.645469678,-1605.542644873
gdb_133590,FC(F)(F)C1CC2NC12,3.14058,1.28478,1.1849,3.5916,57.46,-0.2395,0.0703,0.3098,1037.1388,0.110072,-548.268828,-548.261311,-548.260366,-548.301583,28.305,-1439.053212011,-1447.6676555631,-1455.963952052,-1336.5358116631
gdb_110347,OCC1C2C1C(=O)C2O,2.99013,1.14015,0.99475,1.4585,69.08,-0.2462,-0.0253,0.2209,1212.2853,0.13458,-458.931947,-458.923108,-458.922164,-458.966024,32.349,-1666.2836335461,-1675.8462431971,-1685.3291592051,-1551.27127399
gdb_58728,CC(O)C12C3C4C3C1C24,3.58955,1.36117,1.1949,1.412,77.74,-0.2223,0.0662,0.2885,1087.7942,0.157973,-385.774702,-385.766616,-385.765672,-385.807327,31.987,-1840.620066453,-1852.433550887,-1863.102458905,-1711.837649401
gdb_99668,CCC(C#N)N1CCC1,1.93939,1.41093,0.96649,3.203,83.24,-0.2349,0.033,0.2679,1315.4871,0.182575,-383.265024,-383.255341,-383.254396,-383.300035,34.921,-1987.083804598,-1999.671635138,-2011.525907657,-1846.067472082
gdb_19122,C#CC1(CN1)C1CC1,3.2931,1.76715,1.337,1.0401,74.66,-0.2381,0.0371,0.2752,952.4838,0.141684,-326.65004,-326.64217,-326.641226,-326.682155,30.146,-1654.313271862,-1664.4845652431,-1673.96810876,-1540.9713412641
gdb_130318,c1c(c(no1)N)NC=N,3.16138,1.2845,0.91636,4.7911,71.13,-0.2138,0.001,0.2148,1193.5221,0.114657,-450.115915,-450.107866,-450.106921,-450.148756,29.936,-1460.317609494,-1468.597590749,-1476.893887238,-1357.180230254
gdb_69867,CC12CN1C1CC21C#N,2.75654,1.6676,1.20221,3.692,77.44,-0.2399,0.0095,0.2493,1032.6136,0.135774,-380.805149,-380.797241,-380.796297,-380.837286,30.796,-1699.193343051,-1709.34079109,-1718.823707098,-1583.115473213
gdb_120264,CCOC1C2CC2C1C,2.90766,1.08137,0.9395,0.9882,86.23,-0.2393,0.0823,0.3216,1391.9015,0.204799,-388.260311,-388.250538,-388.249594,-388.295394,36.356,-2144.6588446061,-2158.967932333,-2172.008824371,-1990.676921132
gdb_24832,N=C1C=COC=NC1=N,2.75143,1.73259,1.06313,3.4664,75.62,-0.2583,-0.0656,0.1927,1038.1139,0.10358,-432.874587,-432.867363,-432.866418,-432.908004,26.675,-1457.8289088001,-1465.738659745,-1473.441960229,-1362.046562549
gdb_41680,C1OCC2C3C=CC2C13,3.76055,1.56946,1.44527,1.1138,78.61,-0.225,0.013,0.238,956.7565,0.162793,-385.858586,-385.852122,-385.851178,-385.88906,27.469,-1893.2580314091,-1906.0893354411,-1916.758243459,-1763.125842498
gdb_44786,O=C1NC2CC11CCC21,2.40504,2.17006,1.57979,3.4341,76.19,-0.2406,0.0132,0.2538,905.7376,0.150093,-401.887379,-401.880639,-401.879695,-401.918033,28.514,-1762.721726702,-1774.490657997,-1784.56657001,-1639.079863378
gdb_8287,OC1CC(C1)NC=O,5.12107,1.02621,0.98982,3.1662,66.58,-0.2516,0.0261,0.2777,1192.5638,0.141949,-401.007259,-400.998944,-400.998,-401.040922,29.943,-1605.119703807,-1615.0105006651,-1624.494044182,-1492.2371097971
gdb_70449,OC12CC1CC2C1CC1,2.90892,1.2121,1.00895,1.3204,82.76,-0.2281,0.0755,0.3036,1260.8498,0.182563,-387.042671,-387.034083,-387.033139,-387.076055,33.861,-2008.43040576,-2021.705986164,-2033.560886192,-1866.7533062671
gdb_103012,COC1(C#N)C(O)C1O,2.18311,1.43765,1.20355,2.8697,66.4,-0.2566,-0.004,0.2525,1094.6577,0.121844,-474.989126,-474.979779,-474.978835,-475.023095,33.628,-1553.5597993131,-1561.9144541391,-1570.8043741421,-1444.8570427521
gdb_119973,CCCC1C(C)C1CO,2.848,0.76631,0.71641,1.2548,89.97,-0.2524,0.0749,0.3272,1759.5063,0.227179,-389.479202,-389.467791,-389.466847,-389.516613,40.863,-2281.6722972111,-2296.7306306841,-2310.957514732,-2115.7802529171
gdb_93117,CC1OC=NCC1C#C,2.05697,1.78355,1.28298,2.1504,77.53,-0.2465,0.0217,0.2682,1062.5041,0.14762,-401.932372,-401.923831,-401.922887,-401.965371,32.335,-1790.955239139,-1801.594026725,-1811.669938738,-1668.78488442
gdb_103300,CCC1(C)C2CC1(C)O2,2.49436,1.31428,1.25555,1.8453,85.55,-0.2295,0.0842,0.3137,1203.1756,0.203618,-388.236466,-388.22672,-388.225776,-388.270582,37.662,-2129.6958925011,-2144.0219229711,-2157.062815009,-1975.1071678241
gdb_64214,CC1(C)OCC1C1CO1,2.95984,1.20277,1.10318,2.717,78.1,-0.2411,0.0775,0.3186,1218.6307,0.180685,-424.192179,-424.182818,-424.181874,-424.226428,34.997,-1965.5721685691,-1978.362057007,-1990.216957035,-1824.181840689
gdb_57138,NC(C#CC#N)C1CO1,4.29659,0.70436,0.6479,3.8292,79.18,-0.2676,-0.0509,0.2167,1642.0316,0.11225,-416.754731,-416.745806,-416.744861,-416.789292,31.502,-1531.22236144,-1538.9538998291,-1547.250196318,-1429.780511518
gdb_75668,CN1C(=O)C2CC12C#N,2.92672,1.36699,1.1274,2.7049,72.19,-0.2596,-0.0241,0.2355,1079.7607,0.112269,-416.810068,-416.801851,-416.800907,-416.843087,29.656,-1565.946826973,-1574.122641734,-1582.419565732,-1463.537358173
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_61080,OC(C=O)C1OCCO1,3.38332,1.17575,1.09831,1.6734,65.29,-0.2505,-0.0383,0.2123,1141.3851,0.134982,-496.099656,-496.091097,-496.090153,-496.133672,30.52,-1634.8466876641,-1644.584372326,-1654.067288334,-1519.540026387
gdb_49076,O=CC12CCC3C1CN23,3.04754,1.7167,1.3134,2.4702,75.9,-0.2393,-0.0352,0.2042,982.4277,0.149051,-401.893137,-401.885915,-401.884971,-401.925037,28.312,-1766.3349235241,-1777.8013954811,-1787.877307494,-1643.4749364141
gdb_96665,CN=C(C)OC(C)C#C,3.10672,0.89212,0.79816,1.1632,85.43,-0.2434,0.0248,0.2681,1534.7687,0.166135,-403.122815,-403.111621,-403.110677,-403.160378,38.818,-1910.117315712,-1920.868427409,-1932.130331432,-1777.439950297
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_8659,CNC(C)(C=O)C#N,2.51149,1.76135,1.38145,3.3792,66.04,-0.2554,-0.0515,0.2039,964.4954,0.127884,-379.925449,-379.916146,-379.915202,-379.95972,32.01,-1541.854873936,-1550.2371391581,-1559.12768667,-1435.987203037
gdb_49740,O=CC1C=C2CC3C1C23,4.07372,1.23888,1.16569,3.001,80.0,-0.2256,-0.0546,0.171,1075.5775,0.135722,-384.5903,-384.583123,-384.582179,-384.622361,28.156,-1725.2487717491,-1735.855556376,-1745.338472384,-1609.483401393
gdb_104038,COC1(C)CC2CN2C1,2.70013,1.41872,1.2457,1.7161,81.19,-0.2169,0.0804,0.2973,1138.9527,0.19456,-404.323023,-404.314195,-404.313251,-404.355925,34.813,-2035.40701767,-2049.419921149,-2061.867817182,-1886.433871034
gdb_62643,CC1(C)C2N3CC2(O)C13,2.76957,1.70383,1.22959,1.6723,79.7,-0.2415,0.0697,0.3111,1064.0387,0.169479,-403.058557,-403.050059,-403.049114,-403.090769,33.996,-1869.79484239,-1882.237718351,-1893.498994865,-1733.7596763161
gdb_51493,O=CNC1C=CC2OC12,4.10551,1.09438,0.97728,2.7631,71.38,-0.2492,-0.0173,0.2319,1188.5928,0.12525,-437.8906,-437.882962,-437.882018,-437.923744,28.426,-1628.4097003421,-1637.837395558,-1646.727315561,-1519.445272528
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_53798,CC1(CC1)C(=O)C(=N)N,2.83288,1.30489,0.97312,1.2734,79.25,-0.2462,-0.051,0.1952,1235.9212,0.158734,-419.223541,-419.214218,-419.213273,-419.258349,35.386,-1824.7196159021,-1835.7556166851,-1846.4238971941,-1696.6908371591
gdb_29313,Cc1c(coc1C#N)N,3.26687,1.29329,0.93298,5.8802,77.84,-0.2187,-0.034,0.1847,1180.4827,0.113145,-416.852067,-416.843527,-416.842582,-416.885186,31.092,-1592.301577464,-1600.274706818,-1608.571003307,-1489.954859564
gdb_47671,N=C1CC(=O)CCCO1,2.17866,1.6761,1.06935,4.4154,73.96,-0.2483,-0.0298,0.2185,1128.2009,0.148561,-439.114829,-439.106561,-439.105617,-439.148494,30.862,-1768.772795989,-1779.582266023,-1789.658178036,-1646.764338592
gdb_11279,OC1CCC(=C1)C#C,4.81929,1.30012,1.11803,1.3638,76.57,-0.2373,-0.0283,0.209,1053.2856,0.130217,-346.586368,-346.578545,-346.577601,-346.618589,29.444,-1626.629457309,-1635.9416908691,-1644.832238381,-1520.091606798
gdb_42583,O=C1C2OC3C4C(C23)N14,3.08696,2.21546,1.71733,4.612,63.08,-0.239,-0.0251,0.2139,782.8497,0.102841,-436.628005,-436.622362,-436.621418,-436.657954,23.34,-1463.971594401,-1472.8740645841,-1480.577992577,-1366.3732371041
gdb_4955,c1c[nH]c(=O)c(=O)[nH]1,3.27319,2.47611,1.4097,6.4444,60.22,-0.2168,-0.0372,0.1796,791.1317,0.086425,-414.732511,-414.726184,-414.72524,-414.763037,23.951,-1284.793929559,-1291.48882308,-1298.007386572,-1203.062137327
gdb_17058,CCC1C2OC1C2C,3.7785,1.42044,1.22965,1.8859,75.47,-0.2337,0.0881,0.3218,1086.8838,0.176326,-348.939796,-348.9316,-348.930656,-348.972332,31.163,-1847.723468333,-1860.3558520121,-1871.618383544,-1714.641359613
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_2431,CC12CC3CN1C23,5.32142,2.85064,2.44073,1.6011,63.9,-0.2317,0.0969,0.3286,622.1287,0.138081,-288.578155,-288.572298,-288.571354,-288.607328,23.414,-1513.052838345,-1523.59812709,-1532.489302111,-1406.991894674
gdb_121547,OCCCC#CC1CO1,5.57557,0.45876,0.4378,2.4144,83.29,-0.2468,0.0283,0.2751,2427.2101,0.156903,-422.965265,-422.954889,-422.953945,-423.003704,35.215,-1823.5242112571,-1833.900072572,-1844.56898059,-1698.1341078591
gdb_45163,O=C1CC2CC3C1N3C2,2.89698,1.78835,1.53668,3.4212,74.81,-0.2354,-0.0205,0.2149,921.1762,0.151463,-401.972895,-401.966416,-401.965472,-402.003654,27.031,-1816.3837863461,-1828.31649749,-1838.392409503,-1692.8078114671
gdb_9881,C1CC1(CCC#N)O,5.21425,0.98415,0.92558,5.3065,69.09,-0.2559,0.0411,0.297,1246.4231,0.140594,-363.863048,-363.854271,-363.853327,-363.896863,31.407,-1651.301856171,-1660.9033713801,-1670.386914897,-1538.770667201
gdb_64483,CC1(COCCOC1)C,2.46713,1.42233,1.18289,1.6016,81.72,-0.2446,0.0746,0.3193,1185.9393,0.205983,-425.423334,-425.414026,-425.413082,-425.456739,36.198,-2110.2813915501,-2124.881643453,-2137.922535491,-1954.9904843021
gdb_111868,CCC1C2CCCCC12,2.46256,1.20066,1.11225,0.125,91.93,-0.2532,0.0779,0.3311,1314.1361,0.231991,-352.366382,-352.357343,-352.356398,-352.40005,35.763,-2347.552584594,-2364.0999969241,-2378.326253463,-2179.5677977851
gdb_64336,CC1(CCOC(=O)O1)C,2.52261,1.46658,1.17702,5.8353,72.06,-0.2734,0.0486,0.322,1122.0441,0.158561,-460.223458,-460.21461,-460.213666,-460.257787,33.147,-1848.8667897311,-1860.200857289,-1870.8697653071,-1720.6416006711
gdb_19736,C1C2OC3CCC2C13,3.86739,2.42881,2.20706,1.5499,69.82,-0.2319,0.0922,0.3241,721.925,0.158033,-347.79769,-347.792124,-347.79118,-347.826963,24.072,-1758.893294293,-1771.398921154,-1781.475460676,-1637.134585478
gdb_52925,CC#CC12C3CN1CC23,4.42347,0.93652,0.91334,1.6753,89.14,-0.2207,0.0279,0.2486,1375.6318,0.147943,-364.714283,-364.706048,-364.705104,-364.748775,30.543,-1790.7782816011,-1801.6097144501,-1811.685626463,-1669.8008214911
gdb_60893,OC(C=O)C12CC(C1)C2,3.31775,1.17758,1.05813,2.2419,76.58,-0.2676,-0.0378,0.2298,1185.9565,0.158807,-422.982447,-422.974189,-422.973245,-423.015893,31.506,-1834.306070895,-1846.010996272,-1856.67990429,-1705.78281506
gdb_96498,CC1CCCCCC1=O,2.2074,1.48388,1.07564,2.7254,85.12,-0.2334,-0.0108,0.2226,1241.3994,0.207497,-388.333319,-388.324085,-388.32314,-388.367271,35.293,-2190.4720216781,-2205.1193367561,-2218.159601285,-2035.7803855251
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_78024,CC1C2C(C)CCC12O,2.24155,1.42157,1.22442,1.2502,84.95,-0.2419,0.0778,0.3196,1193.5833,0.205915,-388.29504,-388.285547,-388.284603,-388.328541,37.079,-2166.451604667,-2180.9363949141,-2193.977286952,-2011.476961955
gdb_90023,OC1CC2(COC2=O)C1,3.5649,1.08342,0.96362,4.9057,68.64,-0.2642,0.0061,0.2703,1221.599,0.135735,-458.971348,-458.963173,-458.962229,-459.004479,30.475,-1691.0081156551,-1700.987391282,-1710.47030729,-1575.402132585
gdb_90225,CC1CC23COC12CN3,2.65437,1.6878,1.52541,2.3085,77.38,-0.213,0.0493,0.2623,994.395,0.17142,-403.055101,-403.047159,-403.046215,-403.087097,31.828,-1867.626171286,-1880.4179422511,-1891.679846274,-1731.4554632681
gdb_73673,CC12OCOC1CC=C2,2.23117,2.00121,1.49236,1.5791,75.25,-0.2488,0.0119,0.2607,974.5593,0.160609,-423.046936,-423.039218,-423.038274,-423.079124,30.268,-1874.7734987961,-1886.817279033,-1897.486187051,-1745.460836639
gdb_22995,CC(O)C1CCC1=NO,2.18962,1.30296,0.99977,1.2473,78.9,-0.2494,0.0002,0.2496,1273.2218,0.169107,-440.235874,-440.226175,-440.225231,-440.270592,36.165,-1844.3870029801,-1856.0756131231,-1867.337517146,-1709.6683507881
gdb_71525,CC12NC3C1CC23C#N,2.52504,1.5741,1.43642,3.2794,78.01,-0.2463,0.0128,0.2591,999.7473,0.136576,-380.801046,-380.793371,-380.792427,-380.83305,29.796,-1696.618673624,-1706.91233126,-1716.395247268,-1580.4573450891
gdb_114122,CCC1CC2(CO)CC12,3.88033,0.85259,0.78457,1.5756,86.18,-0.2463,0.0782,0.3246,1563.4161,0.205321,-388.2637,-388.253918,-388.252974,-388.298526,36.885,-2146.785472607,-2161.0889127531,-2174.129804791,-1992.6422793201
gdb_127066,CCOCc1cnon1,5.56299,0.74199,0.67288,4.3164,71.1,-0.2748,-0.043,0.2318,1634.1264,0.134819,-455.09621,-455.087381,-455.086437,-455.131693,30.317,-1608.485034574,-1618.0532918061,-1627.536207814,-1493.994762506
gdb_84731,CC1C=CC=CCC1=O,2.48232,1.58941,1.06353,2.2578,84.36,-0.236,-0.0307,0.2052,1148.7811,0.159423,-385.928577,-385.920184,-385.91924,-385.961673,32.342,-1937.1780138281,-1948.7988529991,-1959.467761017,-1808.6911535151
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_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_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_106814,CCC12COCC1(C)N2,2.40389,1.46945,1.08132,3.0783,82.27,-0.2297,0.0692,0.2989,1219.4154,0.194263,-404.338727,-404.32944,-404.328496,-404.372469,35.37,-2045.2614190061,-2058.986295854,-2071.434191887,-1896.8153799301
gdb_102161,CC(C)C(CO)CC#C,1.57157,1.25529,0.85636,1.9332,87.59,-0.2523,0.0585,0.3108,1489.3814,0.202435,-388.258668,-388.247331,-388.246386,-388.295175,41.441,-2143.6278473191,-2156.95551097,-2169.995775499,-1990.539496661
gdb_93082,OC1CC=CNC(=O)C1,2.21052,1.57766,0.96555,3.9752,75.87,-0.2214,-0.005,0.2164,1185.2807,0.14953,-439.127478,-439.11918,-439.118236,-439.160484,31.733,-1776.71015733,-1787.500802094,-1797.576714107,-1654.2881715021
gdb_28243,C1c2c(oc(n2)N)CO1,4.94669,1.23662,1.00272,2.838,68.72,-0.2031,0.0244,0.2275,1115.8469,0.115117,-453.958716,-453.951357,-453.950413,-453.990644,27.484,-1522.548932042,-1531.262522016,-1539.559446014,-1419.198827251
gdb_63816,CC1(C)OC2C3CC3C12,3.18663,1.50128,1.33748,1.645,81.14,-0.2402,0.074,0.3142,1060.9349,0.18211,-387.037703,-387.029496,-387.028552,-387.069757,33.394,-2005.3129410481,-2018.827602381,-2030.682502409,-1862.801254585
gdb_27193,OC1=C2C3CC3N2C=N1,3.53703,1.59208,1.2205,2.8133,72.3,-0.1956,0.0117,0.2073,980.285,0.115065,-416.772226,-416.765593,-416.764649,-416.803208,26.507,-1542.2006313951,-1551.3704204121,-1559.66734441,-1438.512926762
gdb_81333,CC1C2CC(C)(C)C1O2,2.3712,1.68219,1.29921,1.7169,84.42,-0.2404,0.0827,0.3231,1112.2998,0.206113,-388.278241,-388.269404,-388.26846,-388.310806,35.756,-2155.910080976,-2170.8065171271,-2183.847409165,-2000.3480898401
gdb_107797,CCC12OC3C(C13)C2O,2.6742,1.65433,1.33717,1.9901,73.65,-0.236,0.0713,0.3073,1028.9846,0.158994,-422.968768,-422.960742,-422.959798,-423.001137,31.788,-1825.7223752841,-1837.572882749,-1848.241790767,-1696.5232922561
gdb_80952,CC1N2CC1(N)C2C#N,2.40772,1.39967,1.25027,4.5365,77.44,-0.2504,0.0056,0.2561,1106.9268,0.148152,-398.060378,-398.051764,-398.05082,-398.09335,32.755,-1710.405046354,-1720.997398274,-1731.073310287,-1587.857558726
gdb_40046,C1OC11CN2CC=CC12,3.76176,1.3913,1.18281,2.6341,76.98,-0.217,0.0135,0.2305,1061.2742,0.148863,-401.902719,-401.895532,-401.894588,-401.934497,28.5,-1772.347714762,-1783.8361495341,-1793.912061547,-1649.411171554
gdb_52379,C(COC=O)C(=O)C#N,5.21352,0.59576,0.55058,1.3299,65.62,-0.2952,-0.1036,0.1916,1832.1171,0.097871,-473.856491,-473.847049,-473.846105,-473.893211,30.615,-1470.6727630121,-1477.1906989951,-1484.8946269881,-1377.067245482
gdb_92955,CC1CC=CC11CCO1,2.54721,1.58144,1.18003,1.6306,83.71,-0.2349,0.0157,0.2506,1128.7503,0.183293,-387.090344,-387.081925,-387.080981,-387.123526,32.729,-2038.3456423171,-2051.7272717421,-2063.58217177,-1896.5417860061
gdb_63715,CC1(C)OC2(CC12)C#N,3.31138,1.25825,1.08764,4.8165,77.89,-0.2572,-0.0007,0.2564,1156.1968,0.14567,-401.931752,-401.923009,-401.922065,-401.964728,33.393,-1790.5661835591,-1801.078214327,-1811.15412634,-1668.381396133
gdb_68351,OC12CC(C1)C=CC2=O,2.51955,2.04521,1.36871,3.4352,73.97,-0.2574,-0.0614,0.1961,940.0336,0.13792,-421.850509,-421.843588,-421.842644,-421.881395,28.78,-1751.8564083671,-1762.6232077891,-1772.106123797,-1635.0976912641
gdb_111607,CCC1C2CC3CC3C12,2.91115,1.21193,1.14641,0.2081,88.28,-0.2353,0.0778,0.3131,1242.2288,0.208058,-351.132871,-351.124491,-351.123546,-351.165882,33.693,-2201.3649504091,-2216.5487856821,-2229.589050211,-2046.3388519591
gdb_15194,COCCOC1CC1,5.09908,0.87266,0.82457,1.1799,73.36,-0.2416,0.0907,0.3323,1468.9993,0.174949,-386.099161,-386.089824,-386.088879,-386.134568,32.577,-1811.050587355,-1822.9663557561,-1834.228259779,-1679.514033302
gdb_33853,C#CC12CC3OC3C1N2,4.26477,1.3005,1.15868,2.5117,74.04,-0.2416,0.0284,0.27,1047.1451,0.124882,-400.67437,-400.667187,-400.666243,-400.705747,28.89,-1629.3992820351,-1639.1131213551,-1648.003041358,-1519.58206949
gdb_109424,OCC1C(=O)C=CC1=O,2.37231,1.62512,1.00238,3.3234,68.75,-0.2596,-0.1049,0.1547,1105.6333,0.112679,-457.807838,-457.79991,-457.798966,-457.840801,29.112,-1588.7467389791,-1597.1039038411,-1605.4008278391,-1486.406296169
gdb_79344,CC1C2N3CC1CC23C,3.14399,1.47412,1.38403,1.5991,84.67,-0.2313,0.0893,0.3207,1077.8249,0.196696,-367.224777,-367.216876,-367.215932,-367.256526,32.464,-2110.432621219,-2125.0278530501,-2137.475749083,-1960.991980378
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_71097,NC12CC3N(C1)C23C#N,2.66956,1.57552,1.32405,4.2325,75.66,-0.2546,0.0015,0.2561,1000.1815,0.126169,-396.874468,-396.8671,-396.866156,-396.906124,29.139,-1594.087468078,-1603.684590724,-1612.574510727,-1484.085140378
gdb_127948,CN=c1c(=O)[nH]cn[nH]1,2.63928,1.61148,1.0069,3.7021,74.46,-0.2207,-0.0363,0.1844,1114.6837,0.114236,-450.147933,-450.139909,-450.138965,-450.180717,29.437,-1480.409192656,-1488.704861636,-1497.001785634,-1377.236045403
gdb_5508,Cn1ccnc1C#C,3.71792,2.01351,1.31703,3.8688,74.35,-0.2167,-0.0138,0.2029,881.1756,0.107777,-341.590874,-341.583455,-341.58251,-341.622809,26.884,-1468.924522938,-1476.712537137,-1484.41646513,-1375.217976459
gdb_87383,CC1OC11C(C)OC1=N,2.24999,1.58096,1.0817,3.3667,74.42,-0.2655,0.0056,0.271,1155.2077,0.145826,-439.070122,-439.061228,-439.060284,-439.103593,32.984,-1740.7187511261,-1751.1354005261,-1761.211312539,-1618.588556983
gdb_80690,CN1C2CC(C=O)=CC12,3.42478,1.14327,1.11707,2.3322,81.36,-0.2351,-0.0634,0.1717,1161.3514,0.147789,-401.940417,-401.93237,-401.931426,-401.973033,30.61,-1796.0035490441,-1806.9523260761,-1817.028238089,-1673.592858378
gdb_30081,Cn1cncc1NC=O,3.12117,1.31164,0.92899,6.9068,75.15,-0.2045,-0.0022,0.2024,1195.0201,0.125635,-434.120439,-434.111966,-434.111022,-434.154478,30.021,-1611.760631554,-1620.663729246,-1629.553649249,-1502.997634129
gdb_54283,C#CCC1(CC1)C(=O)N,2.36436,1.41189,1.02522,3.0521,77.95,-0.2446,0.025,0.2696,1185.5381,0.146358,-401.941298,-401.932069,-401.931125,-401.975324,35.069,-1796.556384473,-1806.763445867,-1816.83935788,-1675.030481497
gdb_28815,Cc1ccc(=O)cnc1,3.46163,1.277,0.9433,4.4384,86.5,-0.2358,-0.0835,0.1523,1199.2305,0.12504,-400.785253,-400.777279,-400.776335,-400.818512,29.385,-1698.979362482,-1708.1968421831,-1717.086762186,-1590.343121875
gdb_7367,CCCC(O)C(N)=O,3.81926,1.05292,0.90154,3.9367,68.64,-0.2584,0.0197,0.2781,1317.8265,0.163848,-402.243536,-402.233777,-402.232832,-402.278541,34.675,-1753.0430278861,-1763.804807236,-1774.473715254,-1627.6315891821
gdb_120424,OCCC1OC(=O)C1O,3.14525,0.89965,0.78118,2.0226,64.98,-0.2691,-0.0068,0.2623,1441.6092,0.134108,-496.109795,-496.100252,-496.099307,-496.145192,33.096,-1641.2090014151,-1650.3292172211,-1659.8115057201,-1526.768930067
gdb_91732,OC1CC2OC1OC2=N,2.68352,1.70326,1.53046,1.0585,63.93,-0.2692,0.0104,0.2796,920.7802,0.126742,-475.036177,-475.029321,-475.028377,-475.067394,27.557,-1583.0847252721,-1593.002505017,-1601.89242502,-1472.655063943
gdb_73600,CC12COCC1C2C#N,2.31151,1.65002,1.31562,5.3917,76.41,-0.2624,0.0301,0.2925,1046.0365,0.148482,-401.960396,-401.95217,-401.951225,-401.993032,30.995,-1808.5405513551,-1819.3770042761,-1829.45228878,-1686.1424108691
gdb_116384,CCC1CCNCC1=O,2.75278,1.23579,0.93172,3.1647,82.57,-0.2224,-0.0131,0.2093,1326.4057,0.195611,-404.377122,-404.367976,-404.367032,-404.411073,34.732,-2069.354627061,-2083.1679826781,-2095.615878711,-1921.0397373661
gdb_69345,CC12CC1C(C)(O2)C#C,2.62582,1.46917,1.15048,1.56,81.8,-0.2357,0.0318,0.2675,1141.7192,0.155821,-385.823503,-385.8143,-385.813356,-385.85675,35.614,-1871.2431331621,-1882.3556900431,-1893.024598061,-1742.8510267081
gdb_34549,N#CC1=CC2CC3C1N23,4.36484,1.29177,1.18151,4.0272,76.12,-0.2395,-0.0581,0.1814,1028.3401,0.115416,-379.644692,-379.638202,-379.637258,-379.675634,25.779,-1598.8477513521,-1608.107901665,-1616.404825663,-1495.390970031
gdb_8781,CC(=NC)N(C)C=O,4.2585,1.27942,1.00229,3.467,75.05,-0.242,-0.017,0.225,1161.7384,0.151843,-381.151768,-381.142116,-381.141171,-381.186936,32.963,-1683.529463393,-1693.469833462,-1703.545745475,-1564.853706295
gdb_128616,COC1=NC(=N)C=NN1,3.0106,1.42703,0.97408,4.3006,72.82,-0.2274,-0.0381,0.1893,1146.1926,0.114596,-450.138026,-450.130019,-450.129075,-450.171012,28.907,-1474.192460993,-1482.498797626,-1490.795721624,-1371.1460705581
gdb_102319,CC(O)CC(CO)C=O,2.38314,0.90361,0.76943,3.2954,75.49,-0.2436,-0.0213,0.2223,1567.4436,0.179003,-461.366971,-461.356011,-461.355067,-461.403659,38.826,-1938.5798689341,-1950.3657429721,-1962.2206430001,-1798.464011833
gdb_126198,CCc1c(onc1N)C,1.92355,1.70784,0.97393,3.3588,79.0,-0.2246,0.0119,0.2365,1241.254,0.158807,-419.222868,-419.213236,-419.212292,-419.257719,34.818,-1824.2973023451,-1835.1394028471,-1845.808310865,-1696.2955064891
gdb_5829,CC(C)(C)C(=O)C#N,2.89771,1.68386,1.39455,3.7095,69.13,-0.2889,-0.083,0.2059,964.4658,0.138991,-363.896239,-363.886898,-363.885954,-363.930036,33.21,-1672.12950739,-1681.377107523,-1690.86065104,-1559.587023258
gdb_20057,C1CC1C1COC=N1,5.42153,1.37111,1.17126,1.5046,68.63,-0.2466,0.0236,0.2702,1018.2288,0.144056,-363.860788,-363.853603,-363.852659,-363.893038,26.457,-1649.8836858311,-1660.4841953681,-1669.967738885,-1536.370445276
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_117771,CCCC(N)(CC)C#N,2.48225,0.96159,0.83989,4.2199,86.38,-0.2582,0.0326,0.2909,1545.3167,0.20409,-384.492025,-384.480749,-384.479804,-384.528335,40.787,-2129.186355193,-2142.5516693841,-2155.591933913,-1975.6141950961
gdb_65689,CC1(CC=O)CC(=O)O1,3.60032,0.96168,0.88895,3.013,69.22,-0.262,-0.0373,0.2247,1311.3547,0.133012,-459.006709,-458.997664,-458.99672,-459.04145,32.329,-1713.1974614041,-1722.630804201,-1732.113720209,-1598.601767824
gdb_119968,CCC1C(CCO)N1C,2.98863,0.77733,0.72631,0.6197,86.56,-0.2131,0.0751,0.2882,1710.6368,0.215281,-405.511572,-405.500358,-405.499414,-405.548642,40.041,-2153.3805921971,-2167.6733646901,-2181.307252733,-1993.651941301
gdb_89493,CC12CC(O)C=C1CO2,2.93711,1.46887,1.22991,1.5246,76.99,-0.2459,-0.0089,0.237,1069.737,0.159037,-422.992568,-422.984276,-422.983332,-423.025008,32.589,-1840.6570894841,-1852.3406795551,-1863.0095875731,-1711.502559595
gdb_131393,OC1=NNC=C1OC=N,3.59588,1.17871,0.90898,3.7127,66.83,-0.2251,0.0108,0.2359,1195.3248,0.101713,-470.007576,-469.999432,-469.998487,-470.041105,29.271,-1404.604850438,-1411.9366655941,-1419.639966078,-1308.636761523
gdb_94055,OC1COC(CC#N)C1,3.25393,1.0415,0.99013,5.8883,72.25,-0.2617,0.0408,0.3025,1252.2132,0.147973,-439.103282,-439.094524,-439.09358,-439.137435,31.937,-1761.5269495661,-1772.02894019,-1782.104852203,-1639.824716561
gdb_1683,NC(=O)C(O)CO,4.64855,1.83316,1.45161,3.4994,50.25,-0.256,0.0098,0.2657,810.3812,0.112764,-398.878264,-398.870448,-398.869503,-398.910363,27.846,-1291.688998451,-1299.22600905,-1306.930564552,-1200.06703687
gdb_104898,CC1(C)CC1(CO)C#C,2.11988,1.42255,1.00436,1.6353,86.05,-0.2462,0.043,0.2892,1268.6064,0.17922,-387.047119,-387.036639,-387.035695,-387.081918,39.414,-2011.2215657921,-2023.3098991681,-2035.164799196,-1870.432391534
gdb_106006,CCC12C3CC1C1C3N21,3.1149,1.58923,1.42301,1.666,80.77,-0.2248,0.0835,0.3083,1017.9029,0.172371,-365.938588,-365.931165,-365.930221,-365.970419,29.964,-1931.189067932,-1944.3071435771,-1955.5690476,-1795.1708446011
gdb_2808,C#CC1CC1C#C,3.84119,2.37428,1.62106,0.8669,66.13,-0.2417,0.0296,0.2713,752.2044,0.099647,-270.099401,-270.092307,-270.091363,-270.130219,26.503,-1361.919805731,-1369.02383512,-1376.136022126,-1277.255663942
gdb_92816,OC1CC=C2CN3C1C23,2.77948,1.84593,1.62609,2.5826,77.32,-0.225,-0.0116,0.2134,905.3981,0.149236,-401.850592,-401.843497,-401.842553,-401.881632,29.263,-1739.6375531191,-1751.1837187191,-1761.259630732,-1616.2379082691
gdb_101021,CCC(O)C1(CC)CC1,2.01136,1.22765,0.92457,1.4056,88.6,-0.2604,0.0682,0.3285,1440.0955,0.227154,-389.48607,-389.475138,-389.474194,-389.522061,41.102,-2285.982029023,-2301.340939307,-2315.567823355,-2119.198921949
gdb_64696,CC1(CC#C)CC1C=O,4.41334,0.80286,0.77755,2.8266,83.81,-0.2477,-0.0213,0.2264,1492.5515,0.155896,-385.859208,-385.849399,-385.848455,-385.894087,36.009,-1893.6483420071,-1904.3806284341,-1915.049536452,-1766.2803302411
gdb_101201,OCC(O)C1C2CCN12,3.43641,1.00076,0.93989,1.481,74.53,-0.2379,0.0591,0.297,1322.2081,0.171201,-440.22153,-440.212567,-440.211623,-440.25559,33.798,-1835.386013884,-1847.536470651,-1858.798374674,-1700.25446077
gdb_105099,OCC1(CO1)C1CC1O,2.82887,1.225,1.1062,2.2308,70.53,-0.2388,0.0691,0.3079,1174.2851,0.158028,-460.115005,-460.106046,-460.105102,-460.148771,34.25,-1780.8115561541,-1792.075970213,-1802.744878231,-1652.2330795271
gdb_114087,OCC1CC2(O)CC1C2,3.29002,1.12158,1.00205,2.2059,78.05,-0.2505,0.0759,0.3264,1252.3139,0.183463,-424.210689,-424.202096,-424.201151,-424.243651,34.039,-1977.1873601591,-1990.459175509,-2002.313448028,-1834.9894281961
gdb_74075,CC1=CC(=O)C2(C)CC12,2.67163,1.49911,1.10904,3.9481,83.27,-0.2315,-0.0425,0.189,1150.4977,0.158718,-385.928441,-385.919755,-385.918811,-385.961418,33.043,-1937.0926726041,-1948.5296516381,-1959.198559656,-1808.53113872
gdb_36663,C#CC1CC1NCC#N,2.94822,0.89943,0.73642,4.3637,80.02,-0.2402,0.0228,0.263,1492.9367,0.134707,-380.818426,-380.809161,-380.808217,-380.853416,33.499,-1707.524780044,-1716.8206983701,-1726.303614378,-1593.237193383
gdb_57558,CC(C)(COCC#C)O,3.84138,0.71972,0.69874,1.9875,82.05,-0.2587,0.0247,0.2834,1706.9374,0.177685,-424.185279,-424.174254,-424.17331,-424.221754,40.018,-1961.242356469,-1972.988069931,-1984.842969959,-1821.248863623
gdb_91670,CC1CC2CC1C2C#N,3.20996,1.23764,1.10144,4.3863,83.2,-0.2947,0.0353,0.33,1176.7736,0.17346,-366.026533,-366.018657,-366.017713,-366.058691,31.306,-1986.375346937,-1999.2091610051,-2010.471065028,-1850.5623190491
gdb_59042,CC(C)C1=CCCC1O,2.46802,1.24465,1.04462,1.4358,88.45,-0.2297,0.0259,0.2556,1304.8095,0.20545,-388.312324,-388.302401,-388.301456,-388.346853,37.627,-2177.2974702231,-2191.5124316001,-2204.552696129,-2022.9679067631
gdb_36741,C1CCC(C1)OCC#N,3.31223,1.01503,0.84314,3.2813,79.03,-0.2755,0.0137,0.2892,1386.2768,0.171806,-403.166303,-403.157275,-403.156331,-403.202421,32.594,-1937.4064271041,-1949.516723295,-1960.778627318,-1803.822311184
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_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_39840,C1CC11C2NC2C2OC12,2.88382,1.75731,1.38803,3.1617,75.05,-0.2374,0.0679,0.3053,970.2173,0.149225,-401.884509,-401.877571,-401.876626,-401.915636,28.645,-1760.920775872,-1772.565460385,-1782.640744889,-1637.575724305
gdb_105993,CCC12C3C4N3C1C24O,2.71271,1.57868,1.20161,1.2325,74.73,-0.2061,0.0614,0.2675,1077.246,0.146255,-401.820814,-401.812709,-401.811765,-401.853518,31.351,-1720.951590117,-1731.863971627,-1741.93988364,-1598.5961202431
gdb_33582,C1C(OCO1)(C#N)C#N,2.2098,1.65022,1.20899,4.154,62.88,-0.3127,-0.0405,0.2722,1015.5681,0.089229,-452.742018,-452.734122,-452.733177,-452.775145,27.617,-1386.911606674,-1393.511118827,-1400.621423306,-1297.684846946
gdb_45914,N=C1CNC(=O)C(=N)N1,3.03838,1.464,1.00236,2.3202,71.82,-0.2503,-0.0488,0.2015,1105.1139,0.116084,-450.183943,-450.176248,-450.175303,-450.216678,28.727,-1503.005791746,-1511.507911187,-1519.804207676,-1399.801896552
gdb_130897,c1c(=O)[nH]nc(n1)C=O,5.36069,1.0784,0.89779,1.2579,68.17,-0.2696,-0.1081,0.1615,1164.1849,0.078538,-468.833263,-468.826196,-468.825252,-468.865278,25.406,-1295.564494035,-1301.795030896,-1308.312966879,-1212.017318266
gdb_126537,CCCc1c[nH]nc1O,3.27168,0.99781,0.81097,1.8538,78.11,-0.2142,0.0312,0.2454,1437.3548,0.160254,-419.240269,-419.231065,-419.23012,-419.274907,33.776,-1835.2165864541,-1846.3272608081,-1856.995541317,-1707.0811311811
gdb_23449,CC1C2C=CC(=NO)C12,2.98272,1.27727,1.14638,1.1688,83.55,-0.2167,-0.0336,0.1831,1140.2169,0.148093,-401.911182,-401.903057,-401.902113,-401.943638,31.714,-1777.6583234291,-1788.5581547591,-1798.634066772,-1655.1472313231
gdb_1868,CC1CCC(=O)O1,4.85801,2.2978,1.8349,4.3568,56.59,-0.2622,0.0169,0.2791,716.7479,0.126049,-345.713205,-345.706638,-345.705693,-345.743788,24.168,-1473.3930145271,-1482.6035916291,-1490.901143136,-1374.6983990071
gdb_77195,CC1C(NC1C#N)C#N,3.56216,1.04491,0.89869,1.6237,74.27,-0.2806,-0.0198,0.2608,1259.1386,0.124765,-396.931792,-396.923088,-396.922144,-396.965609,31.145,-1630.058793994,-1638.8175646161,-1647.707484619,-1521.412513243
gdb_110051,CC1CCC(O)C1CO,1.9957,1.54657,0.99371,2.9147,80.26,-0.2487,0.0476,0.2963,1268.5462,0.207184,-425.436309,-425.426947,-425.426002,-425.470332,36.704,-2118.4233208251,-2132.9896872421,-2146.029951771,-1963.520214139
gdb_100572,CCC(O)C(=O)CC#N,1.90801,1.28373,0.87779,2.5622,73.01,-0.2799,-0.052,0.2279,1342.6651,0.144846,-439.118442,-439.108351,-439.107407,-439.154429,35.374,-1771.0399860061,-1780.705507133,-1790.781419146,-1650.488604507
gdb_63501,CC1(C)NC1(C=O)C#C,2.0868,1.56538,1.07057,3.3272,80.63,-0.2439,-0.0305,0.2134,1173.9454,0.143581,-401.904302,-401.894406,-401.893462,-401.938706,36.344,-1773.341061509,-1783.1295744001,-1793.205486413,-1652.0523569351
gdb_47830,O=C1OCOCC2CN12,2.34204,2.0656,1.24913,3.8102,65.03,-0.2652,0.0062,0.2714,970.3534,0.126053,-475.020828,-475.013611,-475.012667,-475.05274,27.427,-1573.4530896311,-1583.1443386271,-1592.0342586301,-1463.459547057
gdb_1369,C(C#N)C(=O)C=O,9.8734,1.36893,1.21113,4.818,49.13,-0.2777,-0.1201,0.1575,868.7572,0.063841,-359.328735,-359.321571,-359.320626,-359.360936,22.981,-1084.215697781,-1088.608260781,-1093.940832263,-1019.655689334
gdb_41653,C1OCC2C3C4C(C13)N24,3.21247,1.99995,1.65758,2.4766,73.27,-0.2361,0.0872,0.3234,858.5653,0.151349,-401.883336,-401.877263,-401.876319,-401.913433,25.867,-1760.1847078151,-1772.3721876131,-1782.448099626,-1636.193321978
gdb_99110,CNC(=O)CC1(C)CN1,2.78755,1.02666,0.93586,2.4108,79.9,-0.2406,0.032,0.2726,1380.3292,0.181964,-420.418902,-420.408662,-420.407718,-420.454709,36.839,-1946.967781737,-1959.205462255,-1971.060362283,-1806.194922713
gdb_75212,CC1=CCC2(C)CCC12,2.58376,1.48482,1.19376,0.1851,91.06,-0.224,0.0336,0.2576,1180.3326,0.206347,-351.174995,-351.166123,-351.165179,-351.207985,35.225,-2227.7981395251,-2242.6732403701,-2255.714132408,-2072.7588633861
gdb_15168,COC=NCC1CC1,4.8094,0.95046,0.8342,2.9426,75.48,-0.2421,0.0282,0.2703,1397.2934,0.16414,-365.036685,-365.0275,-365.026556,-365.071633,31.827,-1759.91801649,-1771.040613515,-1781.710149042,-1634.726833445
gdb_59554,CC(O)C1CN2CC12C,2.57282,1.29634,1.02523,2.6134,81.94,-0.2254,0.0674,0.2928,1265.8707,0.192804,-404.308592,-404.298852,-404.297908,-404.342956,36.89,-2026.351435291,-2039.792050562,-2052.239946595,-1878.295706813
gdb_72785,OC12CCC1=CCC2=O,2.49601,1.77095,1.32288,1.8434,75.32,-0.2364,-0.0256,0.2107,998.0506,0.135548,-421.819462,-421.811554,-421.81061,-421.851912,30.574,-1732.3741364441,-1742.521584483,-1752.004500491,-1616.5968434171
gdb_17974,C1CCOCCOC1,2.47791,2.25733,1.37741,1.0802,70.62,-0.2371,0.0793,0.3164,949.2051,0.179278,-386.121208,-386.113508,-386.112564,-386.153178,29.591,-1824.8852782781,-1837.828278912,-1849.090810444,-1691.191975792
gdb_121049,CCOC1CNC(=O)C1,3.61513,0.87225,0.82236,4.6417,76.73,-0.2371,0.0393,0.2764,1486.8725,0.171091,-440.328998,-440.319706,-440.318762,-440.364068,33.703,-1902.8231510961,-1914.767157402,-1926.029061425,-1768.3253820721
gdb_128588,Cn1cc(c(n1)N)OC,2.49281,1.3777,0.89886,2.6149,77.93,-0.1805,0.0369,0.2174,1288.462,0.14795,-435.268895,-435.259401,-435.258457,-435.303425,33.898,-1704.575487744,-1714.6150042351,-1724.690916248,-1582.749635466
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_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_68292,CC12CC(O1)C21COC1,2.85177,1.43208,1.33121,1.9006,75.15,-0.2385,0.0772,0.3156,1056.8464,0.158085,-422.936936,-422.928782,-422.927838,-422.969687,31.272,-1805.7475087961,-1817.517695109,-1828.1866031271,-1676.7881342061
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_76946,CN1C(C=O)C1(C)C=O,2.70234,1.18533,1.08823,1.7805,76.44,-0.2439,-0.0609,0.183,1188.7639,0.14371,-439.07353,-439.063687,-439.062743,-439.10819,34.731,-1742.8573017981,-1752.678445157,-1762.75435717,-1621.473215856
gdb_104077,CC1(CO)CC=CC1=O,2.46674,1.52835,1.24508,4.2499,77.07,-0.246,-0.0563,0.1897,1081.7683,0.159341,-423.066462,-423.057818,-423.056873,-423.099557,33.063,-1887.0262395301,-1898.488946433,-1909.157226942,-1758.282728036
gdb_59201,CC(O)C1C2NC1C2O,2.8655,1.07922,1.04041,3.2965,75.95,-0.2363,0.0688,0.3051,1274.1476,0.170283,-440.203606,-440.194565,-440.193621,-440.237343,34.608,-1824.138542568,-1836.240053633,-1847.501957656,-1688.8043040471
gdb_72784,CC12OCC1=CNC2=O,2.57786,1.87023,1.34496,3.7644,71.69,-0.2202,-0.0285,0.1917,959.4435,0.124593,-437.875091,-437.867379,-437.866435,-437.907017,29.562,-1618.6776632611,-1628.0589228111,-1636.948842814,-1508.9489294851
gdb_54083,CC(=O)N(CC=O)C=N,2.51268,1.16704,0.84803,5.2763,73.94,-0.2473,-0.031,0.2162,1329.0545,0.133766,-455.185248,-455.175643,-455.174698,-455.220563,33.439,-1664.357180916,-1673.438491164,-1682.920779663,-1549.761487336
gdb_81563,CC1C2CC1N2C(C)=O,4.12292,1.06024,0.98922,3.7146,81.37,-0.2273,0.0196,0.2469,1285.7617,0.169767,-403.111145,-403.10214,-403.101196,-403.145145,33.499,-1902.7942856821,-1914.9190145801,-1926.180918603,-1767.8811057001
gdb_115902,COC1CCC2CC1O2,3.31508,1.25915,1.09344,2.4954,77.86,-0.2365,0.0761,0.3126,1193.4389,0.184181,-424.205331,-424.197155,-424.19621,-424.238124,31.812,-1973.8251669371,-1987.35865354,-1999.212926059,-1831.5211859531
gdb_76374,CC1(C(O)C1O)C(N)=O,2.61081,1.20026,1.12197,2.244,69.16,-0.236,0.0318,0.2678,1174.418,0.145296,-476.234089,-476.224009,-476.223065,-476.268833,36.899,-1706.9336665661,-1716.6054627831,-1726.6813747961,-1585.346267708
gdb_119340,CCOC12C3CC1CC23,3.85188,1.04832,0.99636,1.0485,83.21,-0.2264,0.0941,0.3205,1318.8651,0.182648,-387.030652,-387.022207,-387.021263,-387.064251,32.541,-2000.888375089,-2014.25368928,-2026.108589308,-1859.346190031
gdb_40870,C1OCC11C2C3C1CN23,4.06952,1.40328,1.30093,1.3678,73.92,-0.2413,0.0746,0.316,1002.9435,0.14911,-401.847525,-401.840602,-401.839658,-401.879163,27.397,-1737.7129830161,-1749.3670801641,-1759.442992177,-1614.688588548
gdb_22090,NC(=[NH2+])CC(=N[O-])C#N,2.84528,1.0462,0.7692,9.3769,74.2,-0.2271,-0.0536,0.1735,1378.6905,0.111963,-450.091038,-450.08178,-450.080835,-450.126409,32.418,-1444.707068101,-1452.228390975,-1460.524687464,-1343.1572866311
gdb_38058,C1OCC23OC(C=C2)C13,3.29204,1.72711,1.64256,1.5242,71.11,-0.2437,-0.0118,0.232,880.3893,0.137776,-421.734995,-421.728555,-421.72761,-421.765556,26.906,-1679.3703337411,-1690.438964992,-1699.9212534911,-1562.407676213
gdb_112496,CCN1CC(C#N)C1=O,2.83979,1.05278,0.92077,5.8186,75.95,-0.266,0.0054,0.2714,1322.4017,0.135837,-418.045589,-418.03646,-418.035516,-418.080616,31.75,-1713.395754248,-1722.776386289,-1732.259302297,-1598.8753617481
gdb_10379,O=CC1(CCN1)C#N,2.79672,2.02507,1.45308,3.6844,62.47,-0.26,-0.059,0.201,865.5694,0.107116,-378.712422,-378.704884,-378.70394,-378.744522,26.726,-1408.5211341071,-1416.233847226,-1423.938402728,-1314.662102941
gdb_110943,COC1C2OC(CO)C12,2.54502,1.29368,1.07917,2.8555,71.54,-0.2364,0.0595,0.2959,1196.2599,0.157943,-460.091865,-460.082794,-460.08185,-460.126215,33.071,-1766.2909978941,-1777.485130945,-1788.154038963,-1638.078986523
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_69958,CC12CC1C1CCC21C,2.37784,1.78186,1.32886,0.3173,88.72,-0.2246,0.0874,0.312,1092.9442,0.205922,-351.115252,-351.106665,-351.105721,-351.147505,35.289,-2190.308869338,-2205.3628102481,-2218.403702286,-2034.8071190661
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_91685,OC1CN2CC1C2C#N,3.3308,1.30306,1.15035,5.5769,72.36,-0.246,0.0174,0.2634,1080.8374,0.138086,-417.9744,-417.966919,-417.965975,-418.006242,29.291,-1668.724016047,-1679.1387829201,-1688.621698928,-1552.205007382
gdb_20260,C1C2OC3C4C3N1C24,3.66679,3.21144,2.51439,0.7175,62.03,-0.2054,0.0682,0.2736,618.1518,0.122076,-362.583991,-362.579071,-362.578127,-362.612647,21.317,-1476.5336970721,-1486.778409006,-1495.075960513,-1374.136150943
gdb_72544,CC12COC(CO1)CO2,2.63937,1.72917,1.7213,0.7094,70.17,-0.2518,0.0842,0.336,934.0211,0.160581,-460.170508,-460.162843,-460.161899,-460.202476,30.202,-1815.6401881811,-1827.716598886,-1838.385506904,-1685.933450372
gdb_29808,Cn1cc(cc1C#N)O,3.24555,1.22773,0.89587,3.3545,78.29,-0.2127,-0.0231,0.1896,1214.8354,0.113147,-416.855623,-416.84698,-416.846036,-416.88954,30.851,-1594.532999468,-1602.441495395,-1610.738419393,-1492.68703375
gdb_119752,CCCC1=CC(=O)NC1,4.97381,0.74045,0.68204,4.7651,83.82,-0.237,-0.02,0.217,1681.1442,0.171306,-403.210087,-403.200631,-403.199687,-403.245451,34.008,-1964.8812811601,-1976.7230034991,-1987.984907522,-1830.8240234541
gdb_10362,COC(CO)C(C)C,2.24816,1.69126,1.12352,1.9604,74.64,-0.2484,0.0738,0.3222,1163.7492,0.197893,-387.333698,-387.323371,-387.322427,-387.369095,36.971,-1957.8820457741,-1970.953685753,-1983.402209295,-1812.9682548591
gdb_74819,CC1=CC2OC2(C1)C#C,3.80352,1.16288,0.99415,2.152,81.59,-0.2385,-0.0019,0.2367,1212.2968,0.134131,-384.651766,-384.643467,-384.642523,-384.684341,32.118,-1763.8192399431,-1773.721959472,-1783.20487548,-1648.3764092131
gdb_126564,CCCc1c(n[nH]n1)C,3.04214,1.009,0.81056,0.6308,81.23,-0.2452,0.006,0.2512,1464.564,0.171808,-399.356185,-399.346625,-399.345681,-399.391745,33.92,-1895.683981203,-1907.4598150971,-1918.72171912,-1761.3895250951
gdb_75546,CC1=CCCOC12CC2,2.34995,1.75018,1.13445,1.0516,86.13,-0.2183,0.0268,0.2451,1139.6911,0.183179,-387.091358,-387.082952,-387.082008,-387.123977,33.56,-2038.9819364431,-2052.371723485,-2064.226623513,-1896.8247925651
gdb_32955,Cc1cnc([nH]1)COC,4.02558,0.90338,0.75096,3.2218,80.49,-0.2047,0.0372,0.242,1536.0945,0.159551,-419.2441,-419.234655,-419.233711,-419.279357,33.193,-1837.620573433,-1848.580018118,-1859.248926136,-1709.8735462311
gdb_117587,CC(CCO)(C#C)C#C,2.0818,1.088,0.91079,1.584,83.38,-0.2609,0.0317,0.2926,1386.1019,0.154596,-385.810613,-385.799768,-385.798824,-385.846357,39.429,-1863.154542152,-1873.236729255,-1883.905637273,-1736.3293256711
gdb_125976,CC1CN1C1=NNN=N1,3.79753,1.26383,1.10115,2.4677,70.97,-0.2335,-0.0218,0.2117,1103.6436,0.126097,-430.204897,-430.197202,-430.196258,-430.237757,28.203,-1503.883676837,-1513.274349022,-1522.164269025,-1394.020656135
gdb_50782,O=CCC#CCC1CN1,4.47505,0.5577,0.51694,2.8869,82.51,-0.2485,-0.029,0.2196,2076.2464,0.145526,-401.898025,-401.888143,-401.887199,-401.936763,33.526,-1769.4021875161,-1779.1994855331,-1789.275397546,-1650.833106948
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_12947,CC1C2OC(=O)C12O,2.73291,2.19077,1.69325,3.269,57.71,-0.2581,-0.0086,0.2495,812.6437,0.10571,-419.665678,-419.658323,-419.657379,-419.697092,27.314,-1403.3881104871,-1411.215657753,-1418.920213255,-1309.202774641
gdb_31980,CNc1ncc(o1)OC,4.89467,0.94345,0.82233,2.3769,73.54,-0.1899,0.0369,0.2268,1401.5914,0.13582,-455.160727,-455.151545,-455.150601,-455.195417,31.962,-1648.970032727,-1658.316779282,-1667.79969529,-1533.982146022
gdb_129288,N=C1ON=CC(=O)C=N1,3.11846,1.54862,1.15265,1.0885,67.52,-0.2802,-0.127,0.1532,984.2981,0.076792,-468.754242,-468.74704,-468.746096,-468.786601,26.141,-1245.978105346,-1252.123928492,-1258.641864475,-1162.646792673
gdb_94834,CC1CCC2(CO2)CC1,3.41731,1.12423,0.98392,1.7337,85.63,-0.2555,0.079,0.3345,1312.2815,0.207069,-388.304155,-388.295458,-388.294514,-388.337116,34.722,-2172.171349202,-2187.1556366131,-2200.196528651,-2016.8578516301
gdb_20846,CCc1cc([nH]n1)O,5.31762,1.26452,1.09257,2.6084,66.95,-0.2147,0.0433,0.258,1083.2568,0.131466,-379.948469,-379.940493,-379.939549,-379.981222,29.146,-1556.300131116,-1565.515100781,-1574.405648293,-1449.479901555
gdb_62800,CC1(C)C2CC(C=O)C12,2.52699,1.40911,1.15415,2.5464,82.87,-0.2398,-0.0195,0.2203,1168.3421,0.180755,-387.073973,-387.064742,-387.063798,-387.107717,35.026,-2028.0726924781,-2040.9447845951,-2052.799684623,-1886.6214962251
gdb_108552,CCC12CCC3OC1C23,3.24746,1.36986,1.20714,1.7304,80.9,-0.2193,0.0888,0.3081,1129.8773,0.183825,-387.065139,-387.057186,-387.056242,-387.09749,31.783,-2022.5292779721,-2036.2033265911,-2048.058226619,-1880.2039616821
gdb_14871,CCC1CCC1CC,3.39676,1.20481,0.97921,0.1126,85.44,-0.2783,0.0848,0.3631,1319.2054,0.22345,-314.272822,-314.263299,-314.262354,-314.30694,35.568,-2192.6908935021,-2208.0454112231,-2221.679299266,-2034.115604148
gdb_129377,c1c(nncn1)C(=N)N,3.94551,1.327,0.99366,2.2097,72.83,-0.2449,-0.0775,0.1675,1103.0729,0.103369,-429.066391,-429.058952,-429.058007,-429.098543,27.72,-1417.312535197,-1425.086744198,-1432.790044682,-1320.376199895
gdb_5848,CC(C)(O)C(O)CO,3.15646,1.41722,1.23503,2.1438,67.0,-0.2558,0.0587,0.3145,1073.4849,0.174481,-423.277912,-423.26819,-423.267246,-423.311462,36.715,-1786.5425958511,-1798.216145778,-1809.47867731,-1653.584733913
gdb_31937,COc1ccc([nH]1)C=O,4.4429,0.95645,0.79102,5.6832,80.73,-0.2046,-0.0322,0.1724,1374.7669,0.124217,-437.924818,-437.916322,-437.915378,-437.95841,30.599,-1649.8818033041,-1658.771095798,-1667.661015801,-1541.198499522
gdb_102644,CCC(CO)CC(C)O,2.47835,0.88399,0.71823,2.1958,85.35,-0.2544,0.0629,0.3172,1677.1806,0.226411,-426.626861,-426.615113,-426.614169,-426.664159,42.682,-2237.6537958791,-2252.50003131,-2266.726915358,-2071.434819396
gdb_57727,CC(C)(CNC=O)C=O,2.60197,1.00203,0.95303,4.2656,76.52,-0.2491,-0.0259,0.2232,1349.0324,0.167851,-440.326841,-440.316237,-440.315293,-440.363266,37.294,-1901.469614183,-1912.5903286811,-1923.852232704,-1767.822119854
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_17490,OC12CC3C(OC1)C23,3.45387,2.48434,1.95812,1.1562,62.71,-0.2307,0.0645,0.2952,727.6721,0.131672,-383.700647,-383.694352,-383.693407,-383.730592,25.749,-1561.6647055571,-1571.93514536,-1580.825065363,-1453.4426208901
gdb_46524,C1C2(CNC(=O)N1)CO2,3.81161,1.23938,1.06822,4.8716,68.88,-0.2398,0.061,0.3008,1120.2088,0.137897,-455.168843,-455.160745,-455.159801,-455.202172,30.155,-1654.062895771,-1664.089862082,-1673.57277809,-1538.2209693171
gdb_17295,CC12OCC1C1NC21,3.25653,2.44166,1.91481,2.9445,67.23,-0.2272,0.0713,0.2985,769.5579,0.142734,-363.785109,-363.778426,-363.777482,-363.815448,26.938,-1602.39443222,-1613.309951275,-1622.793494792,-1487.682021966
gdb_67797,CC12N=CN3C=NC1C23,3.33384,1.99086,1.59039,1.3602,71.39,-0.2281,-0.029,0.1991,856.2617,0.126323,-396.903725,-396.897157,-396.896212,-396.934248,26.712,-1612.446498891,-1622.545628737,-1631.434921231,-1501.733203494
gdb_18881,C1C2CC3CC2C1O3,3.32021,2.68557,2.4823,1.5328,69.52,-0.2363,0.0878,0.3241,696.1598,0.15834,-347.809538,-347.804157,-347.803212,-347.838563,23.782,-1766.328020925,-1778.949736951,-1789.025648964,-1644.4136898781
gdb_17632,CC(=O)C(O)C1CC1,3.24304,1.56004,1.1314,2.9629,68.32,-0.2585,-0.0256,0.2329,1059.3321,0.151615,-384.947038,-384.938191,-384.937247,-384.981026,31.886,-1715.9346556621,-1726.380797985,-1736.457337507,-1596.87862811
gdb_128220,CNc1cn(nn1)C=O,5.45534,0.92743,0.79877,5.9631,73.83,-0.2199,-0.0621,0.1579,1363.0635,0.112723,-450.126406,-450.118058,-450.117114,-450.159798,29.496,-1466.900806413,-1474.9931624771,-1483.290086475,-1364.109184632
gdb_16245,CC1COCC11CO1,3.03181,2.04324,1.55432,1.6502,66.76,-0.2534,0.0807,0.3341,880.5212,0.153862,-384.922828,-384.915175,-384.914231,-384.95498,28.701,-1700.742662772,-1711.938050841,-1722.014590363,-1580.534528696
gdb_121039,CCCC1COC(=O)C1,5.35863,0.71167,0.65184,4.6575,79.03,-0.2612,0.0169,0.2781,1732.8518,0.182949,-424.285953,-424.276659,-424.275714,-424.320797,33.902,-2024.4161975351,-2037.2481290761,-2049.102401595,-1883.3992375101
gdb_118659,COCC(CCO)C#N,2.94712,0.74229,0.61802,3.3767,76.97,-0.2701,0.0336,0.3037,1802.4748,0.168576,-440.281178,-440.270207,-440.269263,-440.318481,37.009,-1872.8156707161,-1883.7060894111,-1894.967993434,-1739.7191292891
gdb_90827,OC1CC2C3C4C3C1C24,3.23887,1.77358,1.5543,1.2257,76.53,-0.2354,0.077,0.3124,916.8002,0.162186,-385.844803,-385.838124,-385.83718,-385.875703,28.248,-1884.6090748621,-1897.305464459,-1907.974372477,-1754.744204785
gdb_35317,C#CC1CC2(CN2)C=C1,4.42178,1.01124,0.91266,1.4066,85.08,-0.2324,0.0105,0.2429,1291.96,0.147903,-364.759959,-364.751801,-364.750856,-364.792827,31.879,-1819.440382685,-1830.3201337271,-1840.395418231,-1697.4438479591
gdb_81656,OC1C2CC1C=CCC2,2.74711,1.51753,1.23861,0.9946,82.95,-0.2274,0.0196,0.247,1093.0233,0.185192,-387.083655,-387.075786,-387.074842,-387.115505,32.188,-2034.1482346161,-2047.874993991,-2059.729894019,-1891.5085363171
gdb_71463,CC12CC3(C#N)C(O1)C23,4.5513,1.19814,1.10314,4.24,74.84,-0.2539,0.0149,0.2688,1099.9209,0.123839,-400.705737,-400.698184,-400.697239,-400.737552,29.364,-1649.082356838,-1658.5640178281,-1667.453310322,-1539.5399932351
gdb_59339,CC(C)C1CC(O)C1=O,2.95781,1.06657,0.84514,2.1987,79.46,-0.2466,-0.0268,0.2198,1409.2905,0.179956,-424.239074,-424.228897,-424.227953,-424.274286,37.117,-1994.9992031241,-2007.2770442181,-2019.1319442461,-1854.2131664111
gdb_107431,CCC12OC1CC1OC21,2.84874,1.4097,1.2738,3.3028,73.68,-0.257,0.0616,0.3185,1092.2435,0.158891,-422.997767,-422.989769,-422.988825,-423.030345,31.102,-1843.9195087751,-1855.7875864921,-1866.45649451,-1714.851575128
gdb_10520,CCCC1(CC)CO1,3.63072,1.13392,0.97619,1.6443,78.3,-0.258,0.0905,0.3485,1313.9497,0.198583,-350.198407,-350.188704,-350.18776,-350.233224,35.221,-2009.661578418,-2023.125411522,-2035.573935064,-1864.6398559551
gdb_80982,CC1C2CC1(O)C=CC2,2.44999,1.75824,1.31971,1.2658,82.62,-0.2313,0.0192,0.2505,1055.9374,0.18327,-387.091846,-387.083574,-387.08263,-387.123807,33.838,-2039.288160835,-2052.7620340831,-2064.616934111,-1896.7181160351
gdb_131283,C#CCn1c(ncn1)O,3.03727,1.29961,1.04718,2.1633,67.95,-0.2433,0.0162,0.2596,1116.8837,0.101623,-432.852618,-432.844603,-432.843659,-432.886313,28.947,-1444.043163579,-1451.456554905,-1459.160482898,-1348.43526483
gdb_12980,CC12CC1CCC2=O,2.68515,2.49431,1.55989,2.9691,71.51,-0.2335,-0.0068,0.2267,866.3336,0.154523,-347.837288,-347.829792,-347.828848,-347.868783,28.924,-1783.7413956751,-1795.0359301661,-1805.112469688,-1663.3770118581
gdb_78811,CC1C2C3N2C(C)C13O,1.87005,1.77427,1.72815,2.367,77.82,-0.232,0.0623,0.2943,1016.194,0.169871,-403.081357,-403.072509,-403.071565,-403.114781,33.983,-1884.1020475901,-1896.3252954011,-1907.587199424,-1748.827422424
gdb_108412,COC12C[NH2+]C1[C-]2C=O,1.79653,1.46772,1.08658,2.9921,76.38,-0.2427,-0.0683,0.1744,1217.7677,0.143925,-439.015748,-439.005428,-439.004484,-439.05168,35.582,-1706.59857676,-1716.120398326,-1726.196310339,-1586.012682266
gdb_47151,C#CCC1=CCCC1=O,3.16742,1.11967,0.83993,2.9997,81.07,-0.2406,-0.0425,0.198,1327.3801,0.134823,-384.701453,-384.692748,-384.691804,-384.735717,31.873,-1794.9982796261,-1804.6462305011,-1814.129146509,-1680.6153115971
gdb_99073,COC(=O)CC(O)C#N,4.4037,0.75662,0.73817,4.1532,66.82,-0.2892,-0.0065,0.2827,1537.7619,0.12183,-475.058801,-475.048829,-475.047885,-475.095136,33.555,-1597.2814888881,-1605.243950589,-1614.133870592,-1490.0634186211
gdb_124547,CC(C)C1=NOC(=N)O1,3.90821,1.09228,0.90652,2.8808,71.94,-0.2506,-0.0059,0.2447,1288.1322,0.134861,-455.148056,-455.139364,-455.138419,-455.181899,31.71,-1641.0188661881,-1650.673092153,-1660.1553806521,-1525.4994793601
gdb_133295,CN=C1ON=NC(F)=N1,4.05954,1.20099,0.93355,1.0599,63.21,-0.2749,-0.1245,0.1504,1137.7862,0.074591,-510.028146,-510.020241,-510.019297,-510.062275,27.058,-1172.348709322,-1178.052766132,-1184.570702115,-1089.907204411
gdb_96666,CN=C(C)OC(C)C#N,3.02419,0.89975,0.80435,4.587,80.43,-0.2628,0.0107,0.2734,1502.9039,0.15596,-419.229751,-419.218934,-419.21799,-419.267004,36.76,-1828.6164467921,-1838.714949129,-1849.383857147,-1702.121927554
gdb_52415,C1CC1CCOCC=O,8.38199,0.46609,0.4581,3.0142,81.07,-0.2556,-0.0266,0.229,2350.0747,0.179533,-424.208476,-424.198072,-424.197128,-424.246062,35.582,-1975.7986827421,-1987.934079293,-1999.788979321,-1836.502352395
gdb_3059,CN=COC1CC1,10.54475,1.16543,1.10973,2.8404,65.74,-0.2461,0.0253,0.2714,1080.8004,0.135256,-325.752207,-325.744458,-325.743513,-325.7847,27.016,-1485.59618205,-1494.953596258,-1503.84414377,-1381.362544587
gdb_27511,NC1=NC(=O)OC(=N)N1,2.10369,1.98937,1.02286,6.5131,65.06,-0.2616,-0.0264,0.2351,1058.1546,0.090979,-486.146311,-486.138604,-486.13766,-486.178835,28.536,-1343.058140209,-1349.774996545,-1356.885928533,-1252.836778716
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_118559,COCC(CO)CC=O,3.43531,0.75618,0.64994,3.7074,77.28,-0.2546,-0.0245,0.2301,1724.1734,0.179133,-461.353846,-461.342844,-461.3419,-461.391154,37.592,-1930.3438133091,-1942.1033319691,-1953.9582319971,-1790.617011788
gdb_4984,c1cc(c(nc1)N)O,3.37699,2.34684,1.38597,2.659,68.53,-0.1977,-0.0034,0.1944,832.4473,0.109812,-378.787816,-378.781104,-378.78016,-378.818217,26.595,-1455.831547653,-1464.062583206,-1471.767138708,-1360.906378696
gdb_27117,c1nc(c(o1)NC=N)N,3.16159,1.30338,0.94787,2.6907,73.43,-0.2017,0.0016,0.2033,1178.6961,0.11454,-450.145228,-450.136843,-450.135898,-450.180162,29.827,-1478.711780811,-1486.780919042,-1495.077215531,-1376.887777908
gdb_3867,c1c(c(n[nH]1)N)N,3.89602,3.32561,1.80609,1.8961,56.0,-0.183,0.0418,0.2248,658.9095,0.104619,-336.825944,-336.81908,-336.818135,-336.856445,25.129,-1222.730151914,-1229.975998337,-1237.087557834,-1136.634662096
gdb_117142,CN(C=N)C(=O)CCO,4.27804,0.76665,0.65811,1.1183,76.59,-0.2492,-0.0144,0.2347,1658.1498,0.157855,-456.371887,-456.361433,-456.360488,-456.408522,35.896,-1781.132213253,-1791.457873848,-1802.126154357,-1653.993869781
gdb_127498,Cn1c(nc(n1)C#C)O,4.0025,1.1568,0.90254,2.6625,74.3,-0.2311,-0.0132,0.2179,1213.827,0.100857,-432.864469,-432.856068,-432.855124,-432.897885,30.137,-1451.479772738,-1458.65094559,-1466.354873583,-1355.696798978
gdb_69512,CC12CC1(O)C1OC21C,2.47129,1.62572,1.35294,1.2065,74.7,-0.2341,0.0728,0.307,1046.9787,0.156886,-422.977512,-422.968622,-422.967677,-423.010346,34.396,-1831.2093139801,-1842.517653669,-1853.185934178,-1702.3020226371
gdb_132828,c1cncc(c1F)C#N,2.95402,1.5396,1.01211,3.9345,70.61,-0.288,-0.0714,0.2166,1044.5502,0.079383,-439.70341,-439.696664,-439.69572,-439.734884,24.922,-1402.800762063,-1409.2339843311,-1415.751920314,-1319.565458267
gdb_20148,CC1C2C3C2C2C3C12,4.05043,2.32086,1.99979,0.0377,72.82,-0.2163,0.0909,0.3072,755.3308,0.156021,-310.627515,-310.621442,-310.620497,-310.657237,25.774,-1788.782802981,-1800.9709102881,-1811.046822301,-1667.5618693791
gdb_804,ON=C1CC(O)C1,8.02753,1.50998,1.33081,1.6073,57.9,-0.2421,0.0067,0.2488,858.7692,0.111964,-361.653332,-361.646166,-361.645221,-361.684535,26.231,-1287.217996826,-1295.163515784,-1302.868071286,-1195.289810853
gdb_4389,CC1=CN=CC(=N)O1,3.66874,2.05727,1.32898,1.9357,70.6,-0.2258,-0.0669,0.1589,879.3165,0.108043,-378.74764,-378.740728,-378.739783,-378.778839,25.633,-1430.620746069,-1438.726279822,-1446.430207815,-1336.196329294
gdb_5494,Cc1cocc1C#N,3.45129,1.92646,1.24587,3.8433,65.91,-0.2495,-0.0294,0.2201,899.4936,0.096504,-361.513523,-361.506483,-361.505539,-361.545031,25.265,-1432.6570127741,-1439.79430014,-1446.905859637,-1345.420084085
gdb_84165,CC1N=C(C)OCC1=O,2.79166,1.39471,0.97978,2.0359,74.41,-0.2358,-0.0277,0.2081,1207.1222,0.146101,-439.125109,-439.116002,-439.115057,-439.159617,32.801,-1775.2235885091,-1785.506578492,-1795.581862996,-1653.744121199
gdb_72983,NC12CNC1C2(O)C#N,2.72535,1.54708,1.2146,6.3684,70.08,-0.2417,0.0187,0.2605,1029.8383,0.124579,-434.01145,-434.003172,-434.002228,-434.043825,32.012,-1543.369053153,-1552.3945151,-1561.284435103,-1433.561880752
gdb_114912,CCN1CC=C(C1=O)C,3.10333,1.20124,0.93225,3.5628,83.26,-0.2338,-0.0166,0.2172,1316.2287,0.170684,-403.213388,-403.203848,-403.202903,-403.248448,34.242,-1966.952688369,-1978.7416999521,-1990.002976466,-1832.704667927
gdb_117913,COCC(O)C(=O)C#C,1.92948,1.35637,0.85764,3.0622,72.69,-0.2632,-0.0712,0.192,1333.3036,0.131664,-458.920501,-458.91028,-458.909336,-458.95688,35.233,-1659.1011655321,-1667.796557745,-1677.279473753,-1545.533331694
gdb_41601,C1OC2C1C21CC=CC1,3.99578,1.29575,1.15559,1.5965,79.78,-0.2286,0.0274,0.256,1100.681,0.160676,-385.852005,-385.844702,-385.843757,-385.883904,29.233,-1889.1283946801,-1901.4332186611,-1912.10149917,-1759.890406094
gdb_77901,CC1C2C(O)C(O)C12O,2.07417,1.57494,1.37281,1.7594,70.92,-0.2454,0.0624,0.3078,1064.6336,0.157285,-460.120333,-460.110753,-460.109808,-460.154143,35.968,-1784.1549241061,-1795.029655076,-1805.697935585,-1655.604057875
gdb_122987,CC1(COCCO)CN1,3.71062,0.74152,0.67792,2.1436,80.06,-0.2469,0.0702,0.317,1724.226,0.192731,-441.445298,-441.434897,-441.433952,-441.481947,37.408,-1975.4598278821,-1988.485032195,-2000.932300719,-1828.581933797
gdb_54132,CC1(CC(=[NH2+])N1)C([O-])=O,2.86478,1.23613,1.09392,6.3777,70.28,-0.2379,0.009,0.247,1156.1682,0.135141,-455.182135,-455.173073,-455.172128,-455.215987,33.647,-1662.4037453991,-1671.8257930341,-1681.308081533,-1546.890006152
gdb_84281,OC1C=C2COC2C1O,3.21562,1.50217,1.21815,2.4834,69.83,-0.2546,-0.0091,0.2454,1018.7306,0.137054,-458.917158,-458.909729,-458.908785,-458.948839,29.62,-1657.003402945,-1667.4508002861,-1676.9337162941,-1540.4875318251
gdb_122977,COCCCC(C)CO,5.54499,0.46768,0.44684,2.283,87.44,-0.2502,0.0772,0.3274,2489.4941,0.226012,-426.616623,-426.604584,-426.60364,-426.655193,41.651,-2231.2293587371,-2245.892989049,-2260.119873097,-2065.808573702
gdb_124103,c1c2c(n[nH]1)COCO2,3.67652,1.6117,1.15595,1.8647,66.56,-0.2165,0.0152,0.2317,985.5024,0.116696,-453.952865,-453.946298,-453.945354,-453.983819,25.788,-1518.877376883,-1528.087953985,-1536.384877983,-1414.916078326
gdb_36971,C(OCC1CN1)C1CN1,6.35138,0.58276,0.57035,3.8034,81.24,-0.2456,0.0697,0.3153,1980.4708,0.18273,-420.330793,-420.321284,-420.32034,-420.366976,33.825,-1891.6785912561,-1904.3749808531,-1916.229880881,-1751.1416756161
gdb_65067,CC1(CC1)C2(CC2)C=O,2.53295,1.41731,1.06779,2.8249,82.87,-0.2484,-0.0227,0.2257,1197.2866,0.181089,-387.075178,-387.065979,-387.065035,-387.10928,35.503,-2028.8288408231,-2041.7210132281,-2053.575913256,-1887.6022927921
gdb_127569,Cn1c(=O)[nH]c(=O)cn1,3.3071,1.4653,1.0219,2.1991,68.07,-0.2619,-0.0682,0.1937,1078.2275,0.102393,-470.070975,-470.063194,-470.06225,-470.103928,27.915,-1444.388293529,-1451.947894452,-1459.651822445,-1348.05875943
gdb_41512,C1NC2=NCCN3C1C23,2.94644,2.03711,1.52808,2.1798,75.22,-0.2167,-0.0145,0.2022,895.0206,0.152021,-398.068276,-398.061919,-398.060975,-398.098623,26.974,-1715.361112436,-1727.369752169,-1737.445664182,-1591.166413683
gdb_95143,OC1CCC2OC1C2=O,2.22954,1.91901,1.48845,3.5725,67.27,-0.2448,-0.0165,0.2282,947.0129,0.13669,-458.956636,-458.949043,-458.948098,-458.988644,29.504,-1681.7762032471,-1692.1206891121,-1701.6029776111,-1565.4655275701
gdb_9205,CCC(=O)CCC=O,7.64485,0.74011,0.6973,3.3773,70.81,-0.2513,-0.0233,0.2281,1587.2581,0.150021,-384.977637,-384.967952,-384.967008,-385.013823,32.401,-1735.1358035531,-1745.056093334,-1755.132632856,-1617.459040783
gdb_28227,c1c2c([nH]c1N)CCN2,4.65113,1.18819,0.96626,1.0994,81.28,-0.1542,0.0529,0.207,1203.979,0.151685,-398.148229,-398.14025,-398.139306,-398.180559,30.962,-1765.5323395131,-1776.523159648,-1786.599071661,-1642.5819911071
gdb_81484,OC1C2CC1C1CCC21,3.02516,1.48627,1.40275,1.5997,80.6,-0.2436,0.0733,0.3169,1037.163,0.185571,-387.057311,-387.050038,-387.049094,-387.088501,30.812,-2017.6171375201,-2031.717892259,-2043.572792287,-1874.563283281
gdb_131772,OCC1CC2=CN=NN12,3.27936,1.42431,1.06529,4.7531,70.99,-0.2583,0.0016,0.2599,1087.0818,0.126314,-434.021198,-434.013687,-434.012743,-434.053881,27.74,-1549.4860108851,-1558.992772235,-1567.882692238,-1439.872111256
gdb_102640,CCC(CC)CC(C)C,1.75907,0.91747,0.73154,0.1022,99.76,-0.2923,0.0844,0.3767,1824.8601,0.272898,-354.778939,-354.766516,-354.765572,-354.817399,45.312,-2605.750575279,-2623.7287081291,-2640.327576197,-2414.0308880541
gdb_44219,N=C1NC2C1OC21CC1,4.02352,1.26168,1.19323,3.8697,75.03,-0.2313,0.0156,0.2469,1078.6512,0.136528,-417.950423,-417.942965,-417.942021,-417.982351,29.51,-1653.678232754,-1664.107432334,-1673.590348342,-1537.213189863
gdb_47753,N=C1OCCCC1C#C,2.74726,1.41319,0.98217,3.3666,79.24,-0.2554,0.0155,0.2709,1187.541,0.148337,-401.931342,-401.922968,-401.922024,-401.964486,31.962,-1790.308904869,-1801.052486458,-1811.128398471,-1668.229538955
gdb_88013,CN1CC11CCC11CN1,2.68513,1.38248,1.17256,2.0261,83.8,-0.2309,0.0728,0.3038,1167.3624,0.182603,-383.200218,-383.191452,-383.190508,-383.233514,33.883,-1946.417456344,-1959.5807126371,-1971.435612665,-1804.3249458931
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_94667,OC1COC1COC=N,3.72646,0.90846,0.79078,5.6882,70.69,-0.2457,0.0337,0.2793,1431.2525,0.146163,-476.183961,-476.174465,-476.17352,-476.219847,32.869,-1675.4778954141,-1685.516156887,-1695.591441391,-1554.607111834
gdb_53878,C(CC(=O)C(=N)N)C=O,4.42986,0.68503,0.6061,2.2181,72.35,-0.2498,-0.0698,0.1799,1737.6325,0.133463,-455.176929,-455.166949,-455.166005,-455.213471,34.574,-1659.136933545,-1667.982927918,-1677.465843926,-1545.311193508
gdb_45202,O=C1NC2CN3CC12C3,3.60693,1.54114,1.31591,2.6852,72.25,-0.2242,0.0051,0.2294,967.6133,0.139517,-417.944187,-417.937679,-417.936735,-417.974882,26.953,-1649.76508663,-1660.79041976,-1670.273335768,-1532.526325142
gdb_96448,CC1COCCC2CC12,2.05557,1.80755,1.2257,1.1941,84.76,-0.2345,0.0794,0.314,1132.8687,0.208241,-388.282858,-388.274459,-388.273515,-388.315235,34.07,-2158.807290029,-2173.978575122,-2187.01946716,-2003.127327201
gdb_44593,O=C1CN2C3CC=C1C23,3.35224,1.765,1.42,3.0965,74.54,-0.2301,-0.0458,0.1842,908.1675,0.126186,-400.697723,-400.691264,-400.69032,-400.728425,26.231,-1644.053499712,-1654.221655548,-1663.111575551,-1533.8127185921
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_67184,OC12C3CC1C(=O)CC23,2.81084,1.50853,1.47114,2.2938,71.2,-0.2346,-0.0122,0.2224,973.2167,0.136779,-421.818814,-421.811566,-421.810622,-421.850265,29.242,-1731.967510612,-1742.5291145911,-1752.0120305991,-1615.563336094
gdb_91966,OC1CC2OC2C11CN1,2.50994,1.72084,1.42238,1.4775,70.72,-0.2456,0.0726,0.3182,980.2133,0.149193,-439.046414,-439.038974,-439.03803,-439.078053,29.991,-1725.8417677541,-1737.17081524,-1747.246727253,-1602.561977123
gdb_94655,CC1OCC1CNC=O,3.2588,0.88854,0.79982,2.4354,76.13,-0.2456,0.0249,0.2705,1477.5326,0.1703,-440.292108,-440.282329,-440.281385,-440.328434,34.243,-1879.6743440861,-1891.312753509,-1902.574657532,-1745.9647263661
gdb_56806,OC(C#N)C1=NCCO1,3.06072,1.21637,0.98081,5.2009,66.36,-0.2757,-0.0126,0.2632,1183.7845,0.113198,-453.961659,-453.953246,-453.952302,-453.995727,29.315,-1524.395691029,-1532.447886517,-1540.744810515,-1422.388455498
gdb_126621,CCCn1ncc(n1)O,4.61292,0.84003,0.75572,1.7931,75.7,-0.2278,0.0031,0.2309,1524.1569,0.148758,-435.279916,-435.271081,-435.270137,-435.314674,31.802,-1711.491264433,-1721.944309355,-1732.020221368,-1589.808484207
gdb_25532,c1c(oc(=O)o1)NC=N,5.66064,1.0012,0.85073,5.7625,63.54,-0.2195,-0.0111,0.2084,1241.208,0.08986,-489.927359,-489.919757,-489.918813,-489.959903,27.574,-1366.5388994801,-1373.32227177,-1380.433203758,-1276.690278333
gdb_1676,CCC(O)C(C)=O,4.25707,1.80855,1.37554,2.8471,61.16,-0.2643,-0.0256,0.2387,903.554,0.145654,-346.883119,-346.874529,-346.873585,-346.916229,30.144,-1579.6729588391,-1589.391190722,-1598.875361748,-1469.19309679
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_24247,C1C2CC3=C(NC=C3)N12,3.8564,1.62152,1.24623,0.9242,78.54,-0.1821,0.0505,0.2325,985.2697,0.140111,-380.875243,-380.86866,-380.867716,-380.905888,27.337,-1743.177958897,-1754.156856361,-1763.639772369,-1626.1638456311
gdb_108781,C1C(=CC(=O)CN1)CO,2.63361,1.21637,0.85775,5.0112,76.7,-0.2115,-0.0441,0.1673,1309.5642,0.148322,-439.098827,-439.090068,-439.089124,-439.132677,32.155,-1758.7313969711,-1769.232760086,-1779.3086720991,-1636.839028739
gdb_106201,OCC12C3C4CC1N2C34,3.8501,1.45947,1.3359,2.6834,73.51,-0.2293,0.0718,0.3011,994.7089,0.149832,-401.888899,-401.881995,-401.881051,-401.920116,28.282,-1763.675540382,-1775.3415602011,-1785.417472214,-1640.3869646251
gdb_6444,CC1CC(O)(C1)C#N,3.66127,1.4361,1.24432,3.2563,68.89,-0.2878,0.0129,0.3007,1022.3921,0.141125,-363.869053,-363.860741,-363.859797,-363.901634,30.924,-1655.0700477161,-1664.9633546101,-1674.446898127,-1541.76451264
gdb_83263,CC1N2CCC(O)C12C,1.79501,1.74345,1.53746,2.0247,81.45,-0.2164,0.065,0.2814,1091.1969,0.194057,-404.333585,-404.324082,-404.323137,-404.367404,36.233,-2042.0347677281,-2055.624102632,-2068.071371156,-1893.6370468451
gdb_105396,CCC1(CC=O)CN1C,2.10185,1.19675,0.97345,2.8191,83.43,-0.228,-0.0205,0.2075,1353.1579,0.191119,-404.330584,-404.319982,-404.319038,-404.36728,37.797,-2040.1516132191,-2053.0513157321,-2065.499211765,-1893.5592357291
gdb_124902,CC1(CO1)C1=NOC=N1,3.76108,1.28063,1.07956,1.7814,65.97,-0.276,-0.0358,0.2402,1094.8494,0.112322,-453.922493,-453.9148,-453.913855,-453.955524,27.92,-1499.818673535,-1508.3226755031,-1516.6189719921,-1397.160711171
gdb_4511,c1(c(nc([nH]1)O)N)N,3.62871,1.81577,1.22008,1.7753,60.15,-0.1692,0.0645,0.2337,924.0532,0.109129,-412.071908,-412.064012,-412.063068,-412.103591,29.565,-1336.550871879,-1344.037681758,-1351.74223726,-1241.813955622
gdb_4501,Cc1c([nH]c(n1)C)O,3.5452,1.76227,1.19463,2.3466,68.71,-0.1858,0.0488,0.2347,994.4398,0.129949,-379.972367,-379.963729,-379.962785,-380.00557,30.545,-1571.2963411981,-1580.0958999051,-1588.986447417,-1464.758490687
gdb_95790,CN1CCCC(O)C1=O,2.16332,1.72472,1.01059,4.1193,76.21,-0.2423,0.0182,0.2605,1185.8571,0.172657,-440.335491,-440.326705,-440.325761,-440.368928,33.177,-1906.897567033,-1919.1590928931,-1930.420996916,-1771.375075812
gdb_105386,CC1CC1(CO)OC=O,2.52988,1.14075,0.90982,4.6436,73.6,-0.2609,0.017,0.2779,1329.1761,0.156306,-460.165526,-460.155538,-460.154593,-460.200535,35.703,-1812.5139383431,-1823.132645641,-1833.8009261501,-1684.7154554031
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_36596,C#CCCC12CC(C1)O2,5.27055,0.79052,0.7755,1.9716,82.38,-0.2375,0.056,0.2935,1506.2302,0.157571,-385.791911,-385.783232,-385.782288,-385.825944,32.985,-1851.4188688341,-1862.8602404311,-1873.529148449,-1723.5199844541
gdb_69348,CC12CC1C(O)(C2)C#C,2.77583,1.33875,1.09012,1.2418,82.06,-0.2495,0.0349,0.2844,1176.1342,0.156651,-385.828723,-385.819574,-385.81863,-385.861976,35.67,-1874.5187301421,-1885.6651725091,-1896.334080527,-1746.1303887421
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_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_55164,NC(=O)N1CC2OC2C1,3.57688,1.26337,1.05711,4.3599,68.69,-0.2378,0.0574,0.2952,1124.828,0.137839,-455.169562,-455.161678,-455.160733,-455.202504,29.869,-1654.514074742,-1664.675327979,-1674.157616478,-1538.429302305
gdb_59442,CC(C)N1CC1C(C)=O,2.69894,1.10822,0.97998,1.6201,84.95,-0.2261,-0.0235,0.2025,1359.2191,0.191124,-404.348307,-404.33782,-404.336876,-404.38399,38.18,-2051.272955226,-2064.2448212741,-2076.692717307,-1904.044911119
gdb_130869,c1cnoc(=O)c1C=O,2.89217,1.52232,0.99735,3.1805,65.8,-0.2755,-0.1275,0.1479,1060.4828,0.076935,-472.6328,-472.625594,-472.62465,-472.664994,25.774,-1330.647267207,-1336.791207826,-1343.309143809,-1247.5726057151
gdb_90769,CC1OC2C1CCC2C,2.93631,1.27807,1.04091,1.5846,85.14,-0.2384,0.0808,0.3192,1268.4812,0.206837,-388.299502,-388.290605,-388.289661,-388.333259,34.602,-2169.2515498251,-2184.1103354361,-2197.151227474,-2014.437549417
gdb_130666,O=C1N=NOC=C1C#C,3.09487,0.76528,0.64769,2.6887,66.57,-0.2462,-0.0715,0.1747,1589.811,0.058265,-451.567178,-451.556012,-451.555068,-451.609472,32.866,-1277.540553028,-1280.311005263,-1286.235945241,-1207.437130075
gdb_120496,COCC1OC(C)C1O,3.10761,0.89427,0.80753,1.2674,76.06,-0.2479,0.051,0.2989,1527.955,0.179794,-461.328634,-461.318235,-461.317291,-461.3654,36.593,-1914.5230564011,-1926.660962988,-1938.515863016,-1774.4561450021
gdb_12159,NC1C(NC1=N)C#N,3.85425,1.49362,1.16115,3.5163,65.32,-0.2536,0.0071,0.2607,981.6638,0.108236,-374.894672,-374.88677,-374.885826,-374.927222,28.225,-1362.009539518,-1369.493211852,-1377.197767354,-1268.072697236
gdb_790,c1(nnon1)O,10.15061,3.99473,2.86659,2.5588,33.31,-0.3005,-0.0778,0.2227,397.7928,0.038285,-353.283458,-353.279122,-353.278177,-353.311065,14.948,-662.443681048,-665.943298741,-669.497509717,-616.882762594
gdb_118562,COCC(CO)OC=O,1.83009,1.247,0.9875,5.5664,69.78,-0.2569,0.0177,0.2746,1317.4493,0.156826,-497.299335,-497.289087,-497.288143,-497.335412,35.227,-1759.8044373611,-1770.2593648101,-1780.9282728281,-1632.4201103611
gdb_66668,CC12C3C4N1C4(C#C)C23,4.27153,1.26309,1.19031,1.996,81.01,-0.2165,0.0184,0.2349,1075.9484,0.122239,-363.461723,-363.454035,-363.453091,-363.493555,30.303,-1632.637228475,-1642.034803259,-1650.924723262,-1523.3615561971
gdb_94102,CC1CC(CC=O)CO1,4.68872,0.76816,0.70487,3.1479,79.92,-0.2468,-0.0253,0.2216,1619.5102,0.181272,-424.248231,-424.238554,-424.23761,-424.284414,34.36,-2000.745303037,-2013.3368986311,-2025.1917986591,-1860.5685775631
gdb_14679,CC#CCN=COC,3.24525,0.96459,0.75405,3.3416,76.05,-0.2415,0.0251,0.2666,1489.4688,0.139063,-363.828292,-363.818188,-363.817244,-363.865803,32.584,-1629.492153367,-1638.260964133,-1647.74450765,-1519.280237661
gdb_256,CC(C)NC=O,6.05601,2.21302,1.97997,3.6603,54.8,-0.2484,0.0348,0.2832,684.3066,0.130467,-287.72789,-287.72048,-287.719536,-287.760264,25.451,-1374.185096645,-1382.866056151,-1391.164862676,-1279.003904016
gdb_114582,COC1CC2OC12C#N,2.11533,1.66618,1.09814,3.4717,71.14,-0.2668,-0.0078,0.259,1108.6341,0.122733,-437.840801,-437.832322,-437.831377,-437.874416,30.442,-1597.1603796511,-1606.0603397981,-1614.949632292,-1488.4915085761
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_2016,COC12CN(C1)C2,5.66943,2.13918,2.06663,1.7476,60.99,-0.243,0.0781,0.3211,701.4155,0.137544,-325.687098,-325.680635,-325.679691,-325.717535,24.235,-1444.739698569,-1454.904089351,-1463.795264372,-1339.215902602
gdb_98585,CCC(=O)C1C(C)C1C,2.78688,0.9715,0.93145,2.3776,87.94,-0.2358,-0.0074,0.2285,1467.781,0.20346,-388.314413,-388.303655,-388.302711,-388.350536,38.984,-2178.6083365241,-2192.299327886,-2205.340219924,-2025.27902241
gdb_103351,OCC1(O)C2CC1C2O,2.8401,1.40906,1.12168,2.0244,71.41,-0.2487,0.0486,0.2972,1114.0282,0.159538,-460.097267,-460.089111,-460.088167,-460.129621,33.084,-1769.6808015121,-1781.449105298,-1792.118013316,-1640.216282177
gdb_39843,C1C2C3OC3C3(CN3)C12,2.8968,1.75848,1.39345,2.3973,74.68,-0.2421,0.06,0.302,965.1419,0.14968,-401.889715,-401.882838,-401.881894,-401.920782,28.463,-1764.1875877261,-1775.870550288,-1785.946462301,-1640.804885619
gdb_46823,O=C1COC2CC12C#C,2.65533,1.62021,1.17221,2.2729,72.59,-0.2395,-0.0298,0.2097,1031.2774,0.111148,-420.591132,-420.583276,-420.582332,-420.623536,29.869,-1589.4376263881,-1597.840599407,-1606.137523405,-1487.002429719
gdb_84331,[NH3+][C-]1C=CC(=O)OC1=N,3.12283,1.42693,0.98483,5.4995,75.79,-0.197,-0.0341,0.1629,1124.0273,0.113737,-454.007539,-453.999477,-453.998532,-454.039857,30.998,-1553.1858039491,-1561.4582550961,-1569.7545515851,-1450.0804276681
gdb_101162,CC1C(O)C1C(O)CO,2.01249,1.39436,0.98223,1.8021,74.62,-0.2433,0.0511,0.2944,1275.7482,0.180849,-461.335327,-461.324979,-461.324035,-461.370472,38.149,-1918.7229741381,-1930.8928836841,-1942.747783712,-1777.63887065
gdb_117575,COCC(C#N)C1CC1,2.35826,1.01963,0.75204,4.6157,80.56,-0.2684,0.0379,0.3063,1541.2804,0.169653,-403.137044,-403.127051,-403.126107,-403.172967,35.077,-1919.0461412731,-1930.550891279,-1941.812795302,-1785.3396610981
gdb_121817,CC(C)(CCCO)C=O,2.75926,0.74392,0.6787,1.2941,82.75,-0.2477,-0.0184,0.2292,1752.5812,0.202025,-425.438926,-425.427495,-425.426551,-425.476121,40.571,-2120.0655118781,-2133.3335621741,-2146.3744542121,-1967.15286374
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_35130,N#CC1CC(C1)C1CC1,4.33093,0.7973,0.79242,4.2741,84.29,-0.2816,0.0343,0.3159,1516.9479,0.171836,-366.007078,-365.998386,-365.997442,-366.041241,32.603,-1974.167159342,-1986.488926066,-1997.750830089,-1839.612286999
gdb_48867,O=CC12CC3C(N13)C2=O,2.7127,1.75099,1.29381,3.6017,66.79,-0.259,-0.0537,0.2052,948.0299,0.100287,-436.643842,-436.636621,-436.635676,-436.676055,26.598,-1473.9094544341,-1481.821715415,-1489.525015899,-1377.7317775131
gdb_2639,C(COC=O)C=O,12.14742,0.93806,0.91634,2.2795,53.02,-0.2693,-0.0434,0.2258,1159.1455,0.099152,-381.615289,-381.607503,-381.606559,-381.649085,24.716,-1275.6166104341,-1282.2845210681,-1289.396708074,-1192.0531194311
gdb_44710,O=C1CC2OC(=O)OC12,3.50115,1.4113,1.18772,4.8404,58.37,-0.2699,-0.0671,0.2028,988.1377,0.089171,-493.746392,-493.739532,-493.738587,-493.778599,25.217,-1413.8555881161,-1421.105199593,-1428.2155040721,-1324.155686602
gdb_72543,CC12COC(CN1)OC2,2.60706,1.67812,1.67285,1.9589,73.16,-0.2206,0.0653,0.2859,961.3202,0.173762,-440.286452,-440.278714,-440.27777,-440.318463,30.901,-1876.1251531821,-1889.044308474,-1900.306212497,-1739.707834127
gdb_80009,CC1C2C=CC1C1OC21,2.79548,1.80592,1.59738,1.7772,76.85,-0.2328,0.0033,0.2361,934.2338,0.161618,-385.867866,-385.861053,-385.860109,-385.898499,29.07,-1899.0813149291,-1911.6936183201,-1922.362526338,-1769.0488999491
gdb_85860,CC1(C)CC(O)C11CN1,2.09827,1.53372,1.2266,2.9666,81.6,-0.2361,0.066,0.3021,1163.9183,0.192921,-404.314431,-404.304812,-404.303868,-404.348129,37.443,-2030.0154603421,-2043.5320042021,-2055.979900235,-1881.54181087
gdb_4840,Cc1ccc([nH]1)NC,4.85597,1.30974,1.10886,1.2903,76.94,-0.1781,0.0524,0.2305,1116.9229,0.154862,-344.01757,-344.00904,-344.008096,-344.050923,30.987,-1735.994863374,-1746.6399260501,-1756.716465572,-1616.436201113
gdb_878,c1c(oc(n1)O)N,7.15097,2.2289,1.71504,1.1577,48.35,-0.2191,0.0241,0.2432,666.9129,0.080017,-376.602183,-376.596199,-376.595255,-376.631802,22.048,-1106.859987555,-1112.88093641,-1118.807131406,-1033.686163065
gdb_24596,c1coc(n1)N2CCC2,5.05083,1.13382,0.95493,2.1315,76.35,-0.1957,0.0308,0.2265,1209.6698,0.138474,-418.019168,-418.011626,-418.010682,-418.051936,27.788,-1696.816338959,-1707.192827783,-1716.675743791,-1580.878403628
gdb_21471,N=COC1=NNC=N1,8.21766,1.28138,1.11324,5.4837,58.66,-0.2524,-0.0103,0.242,978.2787,0.086132,-410.854897,-410.848251,-410.847307,-410.886648,23.069,-1200.717136194,-1207.211226835,-1213.729790327,-1119.393852321
gdb_129840,c1c(n[nH]c1N)CCO,6.60904,0.72965,0.66392,3.2659,75.51,-0.2046,0.0408,0.2453,1637.0224,0.148728,-435.278976,-435.269495,-435.268551,-435.314304,33.937,-1710.901405973,-1720.9490800811,-1731.024992094,-1589.576305877
gdb_1721,CCC1(C)CCO1,4.05463,2.09787,1.87775,1.566,66.91,-0.2393,0.0785,0.3178,803.5901,0.1707,-310.914024,-310.906011,-310.905067,-310.946115,29.479,-1735.399357333,-1747.257394906,-1757.927557942,-1611.1651255131
gdb_29614,c1c(c(co1)NC=O)N,3.00905,1.30353,0.91316,4.7002,70.16,-0.2102,0.0046,0.2148,1191.4298,0.114031,-453.985703,-453.977548,-453.976603,-454.018823,29.874,-1539.483517425,-1547.697610235,-1555.993906724,-1436.881403362
gdb_69719,OC12CC1C1C2OC1=N,4.01005,1.34143,1.23524,2.3655,69.08,-0.2536,0.0209,0.2746,1014.41,0.124368,-437.831253,-437.823969,-437.823025,-437.862754,29.034,-1591.1689237191,-1600.8187571211,-1609.708677124,-1481.1734986181
gdb_93297,CC1OCC(=O)C11CO1,2.15605,1.84631,1.2336,2.8221,68.28,-0.2446,-0.0477,0.1969,1040.4397,0.134322,-458.955365,-458.947002,-458.946058,-458.988659,30.865,-1680.978639308,-1690.839943243,-1700.322859251,-1565.4749402051
gdb_73821,CC1=C(C)C2C3OC2C13,3.04787,1.49621,1.13947,2.2304,81.4,-0.2127,0.009,0.2216,1114.1209,0.158351,-385.825418,-385.817398,-385.816454,-385.85766,31.392,-1872.4448128971,-1884.2997129251,-1894.968620943,-1743.4220598981
gdb_130119,c1c(n[nH]c1N2CC2)N,4.86782,1.02815,0.88916,2.1399,77.02,-0.1914,0.0418,0.2332,1288.1614,0.138325,-414.172977,-414.164737,-414.163793,-414.206211,31.017,-1632.457760901,-1642.395620934,-1651.878536942,-1516.452054598
gdb_132338,OC1=NC(F)=NC(=N)N1,2.03539,1.97179,1.00154,3.6486,60.49,-0.2434,-0.0385,0.2048,1044.1873,0.079858,-510.15921,-510.152418,-510.151473,-510.190746,25.637,-1254.592548898,-1260.995023225,-1267.512331699,-1170.52391315
gdb_50803,N=C(OC=O)C(=O)C#C,4.63189,0.89865,0.75561,5.3664,65.41,-0.2811,-0.1118,0.1694,1364.7242,0.073947,-472.611068,-472.602162,-472.601218,-472.646076,29.846,-1317.010241619,-1322.087416938,-1328.6053529211,-1235.701390453
gdb_132705,c1cc(ccc1C=O)F,5.12292,0.97722,0.82068,2.3042,75.11,-0.2575,-0.0628,0.1947,1261.4117,0.101543,-444.73468,-444.727603,-444.726659,-444.76647,26.751,-1582.9554584181,-1590.9587082041,-1598.662636197,-1486.9076758601
gdb_39851,C1CC11C2CC3C2CC13,2.98308,1.82819,1.49135,0.1773,85.81,-0.2593,0.0985,0.3578,971.4394,0.185833,-349.907159,-349.900473,-349.899528,-349.937723,29.321,-2060.071258915,-2074.5409889461,-2086.395261465,-1916.8806077141
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_89731,CC1(O)C(O)CC11CN1,2.4797,1.44202,1.222,1.8156,75.24,-0.235,0.0688,0.3038,1115.2902,0.168973,-440.244336,-440.234762,-440.233818,-440.277994,36.562,-1849.696984138,-1861.464032906,-1872.725936929,-1714.313172406
gdb_81476,OC1C2CC1C1CC2O1,3.43262,1.5666,1.49752,1.1935,73.16,-0.2362,0.0716,0.3077,949.9323,0.162423,-422.957962,-422.951342,-422.950398,-422.988453,28.674,-1818.9415130301,-1831.6742981491,-1842.343206167,-1688.5639681
gdb_90690,NC(=O)C1C2C(O)CN12,2.7475,1.47185,1.15826,5.4589,68.69,-0.2396,0.0202,0.2598,1066.3321,0.136785,-455.116806,-455.108604,-455.10766,-455.150058,31.507,-1621.409209938,-1631.3709153131,-1640.853831321,-1505.518965291
gdb_42202,O=C(C#N)C12CCC1O2,3.02372,1.37377,1.03433,4.0133,69.19,-0.2884,-0.0981,0.1903,1098.0318,0.09956,-436.658618,-436.650716,-436.649772,-436.691855,28.352,-1483.181527418,-1490.66645477,-1498.370382763,-1387.646419713
gdb_208,c1c(nco1)N,9.54923,3.68153,2.66498,1.6737,43.75,-0.2057,0.0107,0.2164,455.3577,0.075457,-301.373831,-301.368911,-301.367967,-301.401842,17.986,-1004.090956098,-1009.891021785,-1015.224848285,-939.291239213
gdb_57377,CC(C)(O)C1(CO1)C=O,1.96875,1.71436,1.24198,1.4891,71.65,-0.2615,-0.0442,0.2173,1093.2194,0.155281,-460.156343,-460.146643,-460.145699,-460.190183,36.482,-1806.7515231961,-1817.550953086,-1828.219861104,-1678.219482235
gdb_105341,OCC1(CN2CC12)C#C,2.50329,1.45246,1.12666,1.3314,77.29,-0.2365,0.0344,0.2709,1123.2662,0.146686,-401.853558,-401.844937,-401.843993,-401.886651,33.133,-1741.498744813,-1752.0873316791,-1762.163243692,-1619.38737594
gdb_67485,CC12C3CC3N1C2C#N,2.565,1.66235,1.2499,3.8787,77.17,-0.2395,0.0032,0.2427,1034.7104,0.135453,-380.79291,-380.784996,-380.784052,-380.825037,30.74,-1691.5132604,-1701.656943385,-1711.139859393,-1575.4291154721
gdb_6433,CC1(CC(=O)O1)C=O,3.5641,1.6221,1.37627,3.4829,58.15,-0.274,-0.0522,0.2217,903.3728,0.104589,-419.715147,-419.707385,-419.706441,-419.747773,27.495,-1434.4303532081,-1442.002504311,-1449.707059813,-1341.00555827
gdb_98829,CC1CCC1C(=O)CO,3.12113,0.99559,0.92354,3.0771,79.23,-0.2605,-0.0268,0.2337,1374.8085,0.181203,-424.23569,-424.225996,-424.225052,-424.271035,35.516,-1992.875712668,-2005.4566406091,-2017.311540637,-1852.1731346521
gdb_101419,COC(C)C1COC1=O,3.00888,1.07833,0.84854,3.6792,72.08,-0.2665,0.0083,0.2748,1361.8915,0.157565,-460.180404,-460.17086,-460.169916,-460.215473,33.675,-1821.8500172451,-1832.747338539,-1843.416246557,-1694.0891848451
gdb_75264,CC1=CCC2C(C#C)C12,2.21998,1.58525,1.33446,0.7842,86.68,-0.2187,0.0225,0.2411,1087.0252,0.15882,-348.727991,-348.719527,-348.718583,-348.760766,33.078,-1947.984346317,-1959.5612598581,-1970.230167876,-1819.5520792871
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_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_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_56787,OC(C#N)C12CN1CC2,2.95184,1.32569,1.05394,4.4866,72.09,-0.2526,0.0052,0.2578,1141.1184,0.136009,-417.961319,-417.952873,-417.951929,-417.994792,31.295,-1660.515570818,-1670.3247915061,-1679.807707514,-1545.020029332
gdb_17156,N#CC12NC3C1OC23,4.34538,2.01158,1.62339,4.0544,59.31,-0.2675,-0.0119,0.2556,751.1512,0.084247,-377.404679,-377.398826,-377.397881,-377.4347,22.442,-1215.752251834,-1222.74521213,-1229.263148113,-1133.959591229
gdb_84577,CC1C=CC2C=CCC12,2.77769,1.62888,1.18472,0.2367,87.69,-0.2327,0.0207,0.2534,1103.4558,0.185108,-349.981184,-349.973383,-349.972439,-350.013571,31.424,-2106.52261264,-2120.2926701361,-2132.147570164,-1964.4759103461
gdb_82050,CC1N2CC2C11CCC1,2.72937,1.43391,1.23583,1.6279,85.12,-0.2227,0.0819,0.3045,1140.7819,0.194795,-367.158386,-367.149908,-367.148964,-367.191215,33.538,-2068.7716712,-2083.004830338,-2095.452726371,-1920.008740079
gdb_5832,CC(C)(C)C(=O)C=O,3.13461,1.47177,1.29019,4.1621,68.64,-0.2432,-0.0905,0.1527,1032.7084,0.149293,-384.960989,-384.951318,-384.950373,-384.995735,34.089,-1724.689033721,-1734.6181086281,-1744.694020641,-1606.1086579911
gdb_101588,CCC(O)CC(=O)OC,4.00159,0.74466,0.7097,2.5501,76.36,-0.2652,0.0159,0.2811,1699.6267,0.179557,-461.401517,-461.390408,-461.389464,-461.439397,38.221,-1960.2577948481,-1971.9501700451,-1983.805070073,-1820.8899284751
gdb_31902,COc1ccc([nH]1)C#N,3.81645,1.04989,0.82776,5.1434,79.21,-0.208,-0.012,0.196,1307.8169,0.113702,-416.849071,-416.840776,-416.839832,-416.882505,29.932,-1590.4215605001,-1598.5484295591,-1606.845353557,-1488.272507935
gdb_68228,CC12CC(O1)C1NC1C2,3.16146,1.64351,1.4091,2.8818,77.62,-0.2325,0.0732,0.3057,997.5839,0.173009,-403.118659,-403.111304,-403.11036,-403.149861,30.699,-1907.509388308,-1920.6695070561,-1931.931411079,-1770.840438144
gdb_78229,CN1C2C1C(C)(O)C2O,2.35141,1.54171,1.25416,2.0484,75.03,-0.2224,0.0595,0.282,1100.2481,0.169016,-440.226248,-440.217009,-440.216065,-440.259357,35.924,-1838.346601346,-1850.3238656291,-1861.585769652,-1702.6182871731
gdb_131169,c1c(c([nH]n1)C2CC2)O,2.97804,1.30934,0.98029,1.462,76.35,-0.1993,0.0232,0.2226,1193.8781,0.137377,-418.006674,-417.998295,-417.997351,-418.0405,30.967,-1688.976241513,-1698.827505304,-1708.310421312,-1573.702210704
gdb_70809,OC12CC3(O)C1C2C3=O,2.97117,1.56442,1.23164,3.8111,65.55,-0.2403,0.0009,0.2412,988.4894,0.110879,-457.719086,-457.711409,-457.710465,-457.75077,30.284,-1533.0540602111,-1541.568729832,-1549.86565383,-1429.91103339
gdb_87390,CC1CC(O)C11CC1O,2.08152,1.48259,1.05293,1.2751,78.6,-0.2419,0.0653,0.3072,1219.4348,0.180895,-424.19592,-424.18634,-424.185396,-424.230039,36.621,-1967.9196797381,-1980.572143705,-1992.4270437331,-1826.447775688
gdb_15521,CC1=C(COC1)C#N,3.24338,1.81762,1.19078,3.4976,70.92,-0.2517,-0.0441,0.2075,962.9764,0.118861,-362.690501,-362.682645,-362.681701,-362.723216,27.286,-1543.369680662,-1551.772026172,-1560.069577679,-1443.519193564
gdb_112022,OCC1C=CC2CC1C2,3.35332,1.23945,1.0932,1.4265,83.02,-0.2289,0.0223,0.2512,1183.4631,0.18491,-387.079237,-387.071239,-387.070294,-387.1116,32.098,-2031.375899854,-2045.021710568,-2056.875983087,-1889.058113672
gdb_47191,C1C=CC(=O)CC(=O)O1,2.5323,1.6487,1.14915,2.8293,69.15,-0.2601,-0.0696,0.1905,1034.2691,0.112571,-457.805863,-457.798197,-457.797253,-457.838717,28.227,-1587.5074087041,-1596.0289809241,-1604.3259049221,-1485.098567413
gdb_5006,NC1=CN=COC1=N,3.47258,2.40103,1.42099,0.9676,66.6,-0.2044,-0.0372,0.1673,802.7626,0.097945,-394.815508,-394.808981,-394.808037,-394.845946,25.262,-1324.604355537,-1332.062300002,-1339.173859499,-1236.07977838
gdb_57536,CC(C)(CC1COC1)O,3.31779,0.87912,0.82987,2.8581,81.5,-0.2386,0.0573,0.2958,1508.2236,0.203418,-425.409444,-425.399046,-425.398101,-425.445073,38.507,-2101.5652915401,-2115.481558633,-2128.521823162,-1947.669964308
gdb_5103,Cn1c(c[nH]c1=O)N,3.42135,2.14828,1.3354,4.5593,63.65,-0.1743,0.058,0.2323,872.6653,0.119996,-396.033605,-396.025455,-396.024511,-396.065899,29.326,-1461.119565996,-1469.336168842,-1477.633720349,-1360.388683771
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_132308,NC1=NC(=N)OC(F)=N1,2.10668,1.57741,0.90912,3.7481,64.83,-0.2637,-0.0458,0.2179,1141.8947,0.07521,-510.148988,-510.140216,-510.139272,-510.183507,30.378,-1248.1781519,-1253.338158407,-1259.85609439,-1165.981375499
gdb_65635,OC1(CC2OCC12)C#N,3.4613,1.27832,1.18086,1.6764,68.58,-0.2593,0.0018,0.2611,1059.3955,0.123895,-437.851987,-437.844011,-437.843067,-437.884722,29.93,-1604.1796953251,-1613.395292499,-1622.285212502,-1494.9586163301
gdb_25574,c1cc([nH]c1)OCC=O,4.11402,0.9807,0.84393,2.9778,72.71,-0.1932,-0.0335,0.1597,1318.1497,0.123889,-437.910798,-437.902464,-437.901519,-437.944891,30.282,-1641.0841271241,-1650.075076076,-1658.96436857,-1532.715205351
gdb_112478,CCC1NC(=NC)C1O,2.4099,1.1305,0.88665,2.5842,82.42,-0.2295,0.0279,0.2575,1413.4855,0.180851,-420.397869,-420.387349,-420.386404,-420.433902,37.354,-1933.76938494,-1945.831362938,-1957.685635457,-1793.13834295
gdb_57845,CC(O)C(=O)C(C)(C)O,2.40184,1.21828,1.05155,3.7938,75.17,-0.2566,-0.0275,0.2291,1272.3222,0.177874,-461.387758,-461.376754,-461.37581,-461.423481,40.531,-1951.6238985171,-1963.382162159,-1975.237062187,-1810.902495231
gdb_83407,CN1C2CCC12C(N)=O,2.66216,1.4331,1.13258,3.2447,76.73,-0.2351,0.0199,0.2551,1136.6669,0.159298,-419.200936,-419.191965,-419.191021,-419.234547,33.815,-1810.5347749571,-1821.791658908,-1832.460566926,-1681.7548679411
gdb_55184,NC(=O)C1OC2COC12,3.38555,1.38184,1.16271,4.2615,64.57,-0.242,0.0049,0.2469,1046.365,0.124917,-475.000596,-474.992853,-474.991908,-475.033937,28.91,-1560.757327543,-1570.118506805,-1579.007799299,-1451.66049533
gdb_133176,CC1=CC(F)=NNC1=N,3.09052,1.36219,0.95092,0.3989,73.45,-0.2136,-0.0555,0.1581,1144.3954,0.113164,-458.113444,-458.105694,-458.10475,-458.14571,29.488,-1510.811376197,-1519.2796101521,-1527.5765341501,-1407.7085099521
gdb_105062,COC1(CC1)C2(CC2)O,2.16705,1.54695,1.26661,1.4306,78.41,-0.2355,0.0705,0.306,1134.3403,0.179447,-424.176566,-424.166624,-424.16568,-424.211522,37.249,-1955.7748705521,-1968.200176261,-1980.055076289,-1814.828191535
gdb_89321,CC12CC(O)C1(N2)C#N,1.98083,1.75628,1.11955,3.898,74.6,-0.2765,0.0069,0.2834,1111.221,0.13557,-417.985728,-417.977094,-417.97615,-418.018851,32.371,-1675.8324379991,-1685.5236869951,-1695.0066030031,-1560.117268363
gdb_9993,O=COC(C#C)C#N,2.79648,1.47279,1.00664,4.237,59.57,-0.305,-0.0362,0.2688,1060.6821,0.068966,-397.373103,-397.365046,-397.364102,-397.406942,26.847,-1208.2089661451,-1212.930343861,-1218.855911348,-1135.549699035
gdb_104237,COC1(C)CNC1=NC,2.24908,1.33357,1.08945,2.0714,82.4,-0.2193,0.0329,0.2522,1258.2254,0.180026,-420.386521,-420.375876,-420.374932,-420.422221,37.637,-1926.6484128081,-1938.631952181,-1950.486852209,-1785.808410321
gdb_40909,C1OCC11C2COCC12,3.53597,1.27662,1.23486,2.4393,74.71,-0.2418,0.0733,0.3151,1085.702,0.161019,-422.987157,-422.979635,-422.978691,-423.019389,28.958,-1837.2616382851,-1849.428410286,-1860.0973183041,-1707.976586524
gdb_58528,CC(O)C1(C)CN=CO1,2.56435,1.45207,1.25859,2.325,74.02,-0.2507,0.0229,0.2736,1104.2233,0.170345,-440.308286,-440.299133,-440.298189,-440.341865,34.836,-1889.8261846881,-1901.857414745,-1913.119318768,-1754.3927997451
gdb_78655,CN1C2C3C1C(=O)C23O,2.50521,1.76719,1.4472,1.783,68.85,-0.2145,0.0022,0.2167,951.7368,0.123062,-437.821445,-437.813685,-437.812741,-437.853353,30.107,-1585.014315447,-1594.3654545651,-1603.255374568,-1475.2742865091
gdb_81258,CC1C2NC1C(=O)C2=O,2.86626,1.49603,1.2205,3.818,70.91,-0.2212,-0.0783,0.1429,1040.3645,0.125188,-437.879344,-437.87181,-437.870866,-437.911316,28.742,-1621.346459038,-1630.83941519,-1639.729335193,-1511.646590676
gdb_115153,CCC1CNC(=O)C1O,3.2567,1.11492,0.90693,2.8802,75.41,-0.238,0.021,0.259,1316.9442,0.171848,-440.333261,-440.323977,-440.323033,-440.36763,34.35,-1905.498221963,-1917.4472483411,-1928.7091523641,-1770.5605691301
gdb_75722,CN1C(=N)C2OCC12C,2.17505,1.77705,1.29243,4.5174,78.08,-0.2232,0.0221,0.2452,1067.9937,0.158346,-419.174394,-419.16536,-419.164416,-419.208237,33.038,-1793.879431079,-1805.096781963,-1815.765689981,-1665.245106151
gdb_93910,CC1CCC(O)C=CC1,2.56211,1.23687,0.96922,1.7495,87.23,-0.2466,0.0099,0.2565,1322.3922,0.206916,-388.303893,-388.294413,-388.293469,-388.338293,36.409,-2172.0069418441,-2186.4998897081,-2199.540781746,-2017.5964297231
gdb_82268,OC1C2NC2C=C1C#N,3.28369,1.3904,1.08447,6.3258,73.12,-0.2601,-0.0567,0.2034,1067.209,0.114538,-416.797533,-416.790135,-416.789191,-416.829525,28.35,-1558.081001658,-1566.7707462901,-1575.067670288,-1455.027081115
gdb_79473,OC1C2C3CC2C1(O)C3,2.5065,1.85289,1.48047,1.3203,74.11,-0.248,0.0742,0.3222,959.0105,0.160794,-422.991418,-422.984028,-422.983084,-423.022621,30.836,-1839.9354541341,-1852.1850573231,-1862.853965341,-1710.004695612
gdb_110498,OCC1C2C3C=CC2N13,4.75924,1.15622,1.12588,2.7441,75.9,-0.2247,-0.014,0.2108,1119.7344,0.149469,-401.853146,-401.846024,-401.84508,-401.88479,28.829,-1741.240211105,-1752.7694339621,-1762.845345975,-1618.219581691
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_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_91267,CC1CC2NC(=O)NC12,3.13882,1.35195,1.12518,3.9822,75.21,-0.2362,0.0633,0.2995,1127.7969,0.161758,-419.254991,-419.246945,-419.246001,-419.287552,31.474,-1844.4547739521,-1856.292103728,-1866.961011746,-1715.015982486
gdb_66561,CC12C3C1N1C3CC21C,2.33741,2.18651,1.59262,1.8487,81.4,-0.2141,0.0861,0.3002,949.7593,0.171302,-365.937651,-365.929984,-365.929039,-365.969106,31.327,-1930.601091999,-1943.566055448,-1954.827331962,-1794.3469252841
gdb_55422,NC(=O)C1CCCC1=O,2.56337,1.45159,0.99672,2.1818,72.6,-0.2467,-0.0324,0.2144,1175.8994,0.148692,-439.163948,-439.155585,-439.154641,-439.19744,31.756,-1799.59541056,-1810.345267239,-1820.421179252,-1677.478394106
gdb_88850,CC1OC1C1COC=N1,3.44271,1.22612,1.05911,1.8285,72.63,-0.252,0.0171,0.2691,1167.8441,0.148149,-439.075128,-439.066783,-439.065839,-439.109103,30.183,-1743.8600611801,-1754.621213021,-1764.697125034,-1622.0461315731
gdb_128497,COc1c(cn[nH]1)C=O,2.70813,1.33419,0.89901,6.5129,71.92,-0.2369,-0.0276,0.2093,1220.6997,0.11321,-453.963681,-453.955378,-453.954434,-453.997135,29.289,-1525.6645142271,-1533.7857357051,-1542.082659703,-1423.27198817
gdb_15058,COC(C#N)C1CO1,2.96816,1.60349,1.10775,4.2193,62.09,-0.2886,0.0061,0.2948,1041.4316,0.116924,-399.765008,-399.756564,-399.75562,-399.798724,28.696,-1453.4476409621,-1461.4803836711,-1469.777935178,-1353.9692667011
gdb_100798,CC(CC#C)C(O)CO,3.99612,0.72151,0.69889,1.8051,80.76,-0.2558,0.0478,0.3036,1664.6925,0.179374,-424.18888,-424.178048,-424.177104,-424.225,39.622,-1963.5020163781,-1975.3688390771,-1987.223739105,-1823.2857578371
gdb_106679,CCC12CC1(O)C(C)C2,2.59105,1.1984,1.03513,1.0619,86.43,-0.2373,0.0762,0.3135,1319.6426,0.204247,-388.272777,-388.262807,-388.261863,-388.30726,38.081,-2152.4813718001,-2166.6668402541,-2179.707732292,-1998.122942926
gdb_96399,CC1OCCCC1C#C,1.99615,1.67892,1.18865,1.3732,83.96,-0.243,0.0527,0.2958,1155.8956,0.182725,-387.074696,-387.065769,-387.064825,-387.107825,34.9,-2028.5263814851,-2041.589236338,-2053.444136366,-1886.689267197
gdb_83474,OC1C2NCC12OC=O,3.3552,1.09503,0.95586,3.7089,65.81,-0.2458,-0.0017,0.2441,1215.7976,0.123521,-474.976798,-474.968595,-474.967651,-475.010059,30.227,-1545.823868361,-1554.8963934831,-1563.786313486,-1436.676835428
gdb_19891,N#CC1C2C3CC3C12,3.99636,1.95172,1.61198,4.4051,68.28,-0.2344,0.0213,0.2557,806.0454,0.119988,-325.460385,-325.454012,-325.453068,-325.490735,25.302,-1535.645672381,-1544.979241247,-1553.276792754,-1434.56715017
gdb_17678,CC1NC1(C)C1CO1,3.78973,1.47845,1.26407,2.4695,71.59,-0.245,0.0768,0.3218,1032.9276,0.16402,-365.01747,-365.008784,-365.00784,-365.050743,31.959,-1747.860431055,-1759.296155071,-1769.965690598,-1621.618170435
gdb_10788,N=C1CNC(=O)CO1,4.87188,1.62306,1.28456,1.6989,59.78,-0.2539,0.0086,0.2625,892.4977,0.109157,-415.899815,-415.892838,-415.891894,-415.931386,25.539,-1389.436075381,-1397.50019354,-1405.204749042,-1294.989068282
gdb_113367,OCC1NC1(CO)C=O,2.27858,1.12099,0.85442,1.2356,69.78,-0.2646,-0.0427,0.2218,1355.1886,0.146223,-476.192137,-476.182402,-476.181458,-476.227518,34.431,-1680.6084089981,-1690.49669582,-1700.572607833,-1559.420733373
gdb_48471,O=CC1(COC=N1)C#N,2.16249,1.71522,1.24819,2.7376,63.5,-0.2794,-0.0667,0.2127,993.4214,0.089009,-452.765038,-452.75721,-452.756266,-452.798198,27.246,-1401.3568638541,-1407.999046619,-1415.109978607,-1312.150811923
gdb_9376,CC(OCCO)C#N,2.7464,1.69072,1.15779,3.1141,65.41,-0.2615,0.0144,0.2758,1044.7043,0.140227,-400.997799,-400.988621,-400.987676,-401.032018,32.096,-1599.183468667,-1608.532725258,-1618.015641266,-1486.649769661
gdb_44945,N=C1OC2CC1OCC2,2.58181,1.8157,1.60355,3.3418,71.9,-0.2515,0.0136,0.2651,927.268,0.151553,-439.108353,-439.10157,-439.100625,-439.139315,27.816,-1764.7090477051,-1776.450368604,-1786.525653108,-1641.004433481
gdb_128561,COC1=CC(=N)ON=C1,3.13519,1.29481,0.92175,4.1769,73.96,-0.23,-0.0622,0.1677,1199.6243,0.112577,-453.919705,-453.911854,-453.910909,-453.952318,29.106,-1498.0691784431,-1506.474033989,-1514.770330478,-1395.1489173171
gdb_64878,C#CC1(CN(C1)C=O)O,3.53801,0.97005,0.8981,4.915,74.1,-0.2457,0.0094,0.2551,1303.4574,0.121696,-437.849061,-437.83981,-437.838866,-437.884481,32.828,-1602.3436039911,-1610.7591271901,-1619.649047193,-1494.807386661
gdb_74782,CC1=CC2NC1CC2=O,2.98971,1.42322,1.39938,3.7368,76.81,-0.2241,-0.0161,0.208,1027.0372,0.149727,-401.967858,-401.960435,-401.959491,-401.9996,29.57,-1813.223023513,-1824.5633661611,-1834.639278174,-1690.263889981
gdb_85600,OC1CC(=O)COC1=N,2.87816,1.41953,1.15784,1.1793,66.47,-0.2522,-0.0306,0.2216,1059.7674,0.124385,-475.047815,-475.039649,-475.038705,-475.08097,30.351,-1590.3876750141,-1599.483417969,-1608.3733379721,-1481.174126127
gdb_91232,CC1CC2CC(=O)C2O1,2.45653,1.6089,1.37273,3.4178,74.25,-0.226,-0.0316,0.1943,1033.4041,0.159395,-423.040614,-423.032516,-423.031572,-423.073525,31.177,-1870.8063868981,-1882.6117137151,-1893.280621733,-1741.9474137481
gdb_8573,CC1=CC2CC(C1)O2,4.18916,1.83508,1.5961,1.7987,72.61,-0.2277,0.0112,0.2389,871.261,0.155406,-347.797615,-347.790823,-347.789879,-347.828196,27.324,-1758.8462311181,-1770.5825319451,-1780.659071467,-1637.9083040751
gdb_100513,CCC(O)C(=O)C(N)=O,2.64082,1.10363,0.85229,2.8415,70.14,-0.255,-0.0771,0.1778,1366.7883,0.145312,-476.275101,-476.264919,-476.263974,-476.310682,36.352,-1732.6690656741,-1742.276855973,-1752.352140477,-1611.606891849
gdb_65634,OC1(CC2OCC12)C#C,3.46109,1.2705,1.17299,2.2091,73.92,-0.243,0.0221,0.2651,1086.6722,0.134113,-421.746174,-421.737798,-421.736854,-421.779163,32.06,-1686.3852568521,-1696.239030679,-1705.721946687,-1570.946191176
gdb_21213,Cc1c(n[nH]n1)NC,3.39694,1.8644,1.22495,1.4926,67.65,-0.2012,0.015,0.2162,970.9644,0.131988,-376.109195,-376.100978,-376.100034,-376.141927,29.007,-1496.282032811,-1505.345145298,-1514.23569281,-1389.088435395
gdb_98722,COC(=O)N1CC1C#N,2.97999,1.18744,0.996,4.3662,67.6,-0.2819,-0.0022,0.2797,1197.4736,0.11156,-453.956032,-453.947094,-453.946149,-453.990618,30.496,-1520.864697886,-1528.587451149,-1536.883747638,-1419.182512017
gdb_114240,CN1CC11CC(CO)C1,4.23713,0.81281,0.77443,1.3303,83.76,-0.2271,0.0723,0.2994,1558.7759,0.193231,-404.300816,-404.291192,-404.290247,-404.335563,36.168,-2021.471925307,-2034.9853316221,-2047.432600146,-1873.656532776
gdb_114244,COC1CC2(CC2O)C1,3.93988,0.85585,0.79182,1.0202,80.4,-0.2417,0.0734,0.3151,1513.3778,0.18068,-424.182218,-424.172655,-424.171711,-424.217019,35.601,-1959.32155142,-1971.9846830401,-1983.839583068,-1818.277608508
gdb_75861,OC1C(=O)CC=C1C#N,3.26353,1.27562,0.95041,2.7682,70.85,-0.2649,-0.0611,0.2038,1144.2172,0.09999,-436.719322,-436.711039,-436.710094,-436.752916,29.559,-1521.273833754,-1528.519680177,-1536.222980661,-1425.9627467621
gdb_78916,OC1C2C3C2N2CC3C12,3.41309,1.82446,1.63078,0.7943,73.0,-0.2228,0.0664,0.2892,875.4112,0.151407,-401.89936,-401.893141,-401.892197,-401.92961,26.709,-1770.2399120311,-1782.335775515,-1792.411687528,-1646.3445350711
gdb_34252,C#CC12CC3OCC1C23,4.25661,1.2983,1.17965,0.905,79.18,-0.2391,0.0342,0.2733,1056.6205,0.136801,-384.628929,-384.621752,-384.620808,-384.660286,29.097,-1749.4888169101,-1760.0956015371,-1769.578517545,-1633.281680218
gdb_5591,COc1ccoc1N,3.3532,1.90248,1.27965,0.7926,64.53,-0.1809,0.0345,0.2154,927.8844,0.118897,-399.803698,-399.795793,-399.794849,-399.836366,28.419,-1477.725964172,-1486.0969342321,-1494.394485739,-1377.5899604791
gdb_53737,CC1(CN1)C#CC(N)=O,3.86125,0.73035,0.65199,3.4482,81.64,-0.2514,-0.0203,0.2311,1701.6851,0.134601,-417.984656,-417.974766,-417.973822,-418.020852,34.814,-1675.159748351,-1684.0628460431,-1693.545762051,-1561.372913872
gdb_6390,CC(CO)OC(C)=O,3.50997,1.26261,1.0681,1.367,64.94,-0.2716,0.0118,0.2834,1150.8906,0.151021,-422.118575,-422.108941,-422.107997,-422.153776,33.267,-1686.8998142321,-1696.851479463,-1706.928018985,-1568.348931425
gdb_30335,OC1COC2=C1OC=C2,3.04984,1.64901,1.16732,1.0732,67.42,-0.2094,0.0024,0.2118,1003.3006,0.11438,-457.765805,-457.758737,-457.757793,-457.797473,27.272,-1562.3706531821,-1571.267475784,-1579.564399782,-1459.217586217
gdb_123800,c1conc1NC2CC2,5.40168,0.93682,0.82496,3.2957,75.15,-0.2196,0.0041,0.2237,1356.5318,0.137384,-417.979963,-417.972182,-417.971237,-418.013166,29.317,-1672.214848614,-1682.441362787,-1691.923651286,-1556.549879698
gdb_72946,OC12COC1C1CCC21,2.66802,1.72992,1.44638,2.3647,73.64,-0.2434,0.0555,0.2989,977.7277,0.159946,-422.964556,-422.957032,-422.956088,-422.996457,30.349,-1823.0793073761,-1835.244824359,-1845.913732377,-1693.586550136
gdb_92315,OC1CC2CNC(=O)C12,2.36944,1.92564,1.24532,4.5176,71.0,-0.2504,0.0176,0.268,1007.9599,0.150194,-439.121282,-439.11368,-439.112735,-439.153345,29.984,-1772.8221115661,-1784.0495025941,-1794.124787098,-1649.808384751
gdb_17803,CC(=O)N1C2CC1C2,4.30301,1.67233,1.49625,3.5631,69.78,-0.2286,0.0187,0.2473,897.1898,0.141997,-363.821771,-363.814336,-363.813391,-363.853886,27.614,-1625.400167178,-1635.843799465,-1645.326715473,-1511.802212908
gdb_93916,CC(=O)C1CC(O)CO1,2.73248,1.37725,1.15244,3.296,71.79,-0.2387,-0.0344,0.2043,1136.7225,0.158459,-460.186715,-460.177706,-460.176762,-460.221202,33.045,-1825.8102265441,-1837.0432651531,-1847.712173171,-1697.684183906
gdb_33925,N#CC12CC1C=CCC2,3.30985,1.32817,1.13126,4.2632,81.9,-0.2461,-0.0026,0.2435,1107.3239,0.150266,-364.835892,-364.828303,-364.827358,-364.867741,30.058,-1867.089023582,-1878.3258272451,-1888.401111749,-1744.453057185
gdb_117782,CCOC(C)(CC)C#C,1.99227,1.12569,1.01176,1.3293,88.37,-0.2492,0.0473,0.2965,1412.9977,0.201069,-388.256055,-388.244569,-388.243625,-388.292707,41.82,-2141.9881663021,-2155.222331112,-2168.26322315,-1988.990804449
gdb_60856,CC(C=O)C1(C)CCO1,2.76545,1.15284,1.06629,3.5037,78.28,-0.241,-0.0193,0.2217,1252.0236,0.1797,-424.226371,-424.216353,-424.215409,-424.261673,36.188,-1987.027956297,-1999.4055713221,-2011.26047135,-1846.298395394
gdb_94186,[NH3+]C1CCC1(O)C([O-])=O,2.45554,1.35705,1.21955,4.983,67.43,-0.2482,0.0158,0.2641,1109.4788,0.148245,-476.249047,-476.240414,-476.239469,-476.282432,32.906,-1716.3199461881,-1726.899747928,-1736.9750324321,-1593.879762599
gdb_106838,OCC12CC1(CO)OC2,2.24391,1.34252,0.99566,1.9174,71.49,-0.2364,0.0554,0.2918,1229.728,0.157862,-460.103225,-460.093876,-460.092932,-460.137798,34.342,-1773.4195001341,-1784.4391856831,-1795.108093701,-1645.3474232701
gdb_32506,COc1cocc1C#N,2.23467,1.58913,0.93425,4.9883,70.84,-0.2388,-0.0291,0.2097,1169.8798,0.101532,-436.711613,-436.703717,-436.702773,-436.744479,28.432,-1516.4363668731,-1523.925059279,-1531.628987272,-1420.668453329
gdb_590,CCCN1CC1,11.0212,1.70786,1.62134,1.0196,61.14,-0.2296,0.0931,0.3227,802.0898,0.154458,-251.727632,-251.720578,-251.719634,-251.758499,25.133,-1510.356432172,-1521.038517879,-1530.523316414,-1401.11464538
gdb_61949,CN(CCC#N)CC#N,5.53659,0.61541,0.58614,1.5673,78.31,-0.2567,0.0072,0.2639,1808.4481,0.14654,-398.138214,-398.12822,-398.127276,-398.174466,34.285,-1759.247836878,-1768.974226378,-1779.050138391,-1638.75857877
gdb_49846,O=CC1CC(=O)N1C=O,2.19768,1.60046,1.04467,6.3346,65.55,-0.2641,-0.0576,0.2065,1097.3924,0.098874,-473.864289,-473.855915,-473.854971,-473.898216,28.688,-1475.5660781941,-1482.754193789,-1490.458121782,-1380.207928027
gdb_105685,CCC1(CCC=O)CO1,3.43594,0.75557,0.67417,2.8972,79.97,-0.2504,-0.0212,0.2293,1697.1446,0.179518,-424.221238,-424.21095,-424.210005,-424.25795,36.28,-1983.8069526001,-1996.0151401951,-2007.8694127141,-1843.9621793871
gdb_101885,OCC(O)COCC#C,5.89233,0.57954,0.54429,2.8489,75.35,-0.2611,0.0203,0.2814,1965.0562,0.155702,-460.102873,-460.092276,-460.091332,-460.139616,37.238,-1773.1986169661,-1783.4351712831,-1794.1040793011,-1646.488234632
gdb_8109,CC1C2C(O)CC12C,2.95445,1.87839,1.44419,1.4487,75.5,-0.242,0.074,0.316,962.9712,0.176358,-348.980547,-348.972008,-348.971064,-349.012796,32.837,-1873.295087592,-1885.7122356841,-1896.974767216,-1740.032883789
gdb_3680,Cc1conc1C,3.63878,3.24223,1.75178,3.228,58.85,-0.2498,0.0001,0.2499,704.7065,0.113283,-324.586663,-324.579808,-324.578864,-324.617459,24.335,-1382.058452068,-1390.199753834,-1397.904936845,-1290.130893604
gdb_93264,CC1(N)C(O)COC1=O,2.29061,1.67623,1.23237,3.961,67.29,-0.2469,0.0098,0.2567,1051.5664,0.147296,-476.256758,-476.247585,-476.246641,-476.290191,34.185,-1721.158668087,-1731.399614967,-1741.47552698,-1598.74860493
gdb_51128,O=COC12CC1C1CC21,4.31391,1.04566,0.97604,3.8712,72.75,-0.2296,0.0024,0.232,1221.8907,0.134799,-421.767596,-421.759809,-421.758865,-421.80039,29.804,-1699.8277546501,-1710.051131278,-1719.534047286,-1584.266324719
gdb_58833,CC(O)C12NC1C1OC21,3.45784,1.28616,1.11752,4.0001,71.05,-0.2144,0.056,0.2703,1119.5361,0.145634,-438.974726,-438.966281,-438.965337,-439.007701,32.493,-1680.856902562,-1691.555303503,-1701.631215516,-1558.415463955
gdb_84835,CC1N=COC2(C)CC12,2.83794,1.52463,1.16359,2.0824,79.78,-0.2407,0.028,0.2687,1122.8154,0.17126,-403.159017,-403.150555,-403.149611,-403.19172,33.058,-1932.83439653,-1945.299862815,-1956.561766838,-1797.107337375
gdb_29489,Cc1coc2c1ocn2,3.38845,1.68174,1.13181,2.4922,69.57,-0.2154,-0.0148,0.2007,1003.1027,0.103088,-436.715309,-436.708512,-436.707567,-436.746604,25.736,-1518.7556401371,-1526.933964934,-1534.637265418,-1422.001909954
gdb_106569,CCC12NC(C=C1)C2=O,2.63902,1.53018,1.23573,1.4176,77.42,-0.2462,-0.0009,0.2454,1077.4676,0.147676,-401.92426,-401.916068,-401.915124,-401.957213,31.189,-1785.864886131,-1796.7226743581,-1806.798586371,-1663.6656659981
gdb_91100,OC1CC2C3OC3CC12,2.59455,1.78903,1.64558,3.0423,73.09,-0.2446,0.0736,0.3182,929.5534,0.161866,-423.010463,-423.00354,-423.002596,-423.041443,28.994,-1851.8863630391,-1864.4290129311,-1875.097920949,-1721.81567001
gdb_58645,CC(O)C1(CO1)C1CN1,2.6682,1.39436,1.05974,1.2127,73.88,-0.2491,0.0693,0.3184,1176.7865,0.170206,-440.233725,-440.224557,-440.223613,-440.267535,34.817,-1843.0384861391,-1855.060303561,-1866.322207584,-1707.750055775
gdb_166,c1cnn[nH]1,10.07849,9.91557,4.99818,4.2954,35.66,-0.2641,-0.0023,0.2618,266.8979,0.059084,-242.180146,-242.176561,-242.175617,-242.206312,12.248,-774.4716078,-779.331665005,-783.480127004,-724.274652854
gdb_62700,CC1(C)C2C3C1CCN23,2.74907,1.6773,1.48318,1.4399,84.21,-0.2311,0.0839,0.315,1025.2809,0.195879,-367.184473,-367.176528,-367.175584,-367.216104,32.962,-2085.1414984831,-2099.7091199181,-2112.157015951,-1935.62681158
gdb_48676,O=CC12CC1C(=O)NC2,3.57246,1.20517,1.07389,2.2739,70.8,-0.2512,-0.0349,0.2163,1114.9554,0.125399,-437.931282,-437.923569,-437.922625,-437.963724,29.0,-1653.9380214801,-1663.3186535211,-1672.208573524,-1544.533082348
gdb_106678,CCC12CC1(C)C(O)C2,2.57839,1.18616,1.01531,1.6643,86.36,-0.2403,0.0723,0.3126,1324.6245,0.204309,-388.273414,-388.263416,-388.262471,-388.30797,38.068,-2152.8810950331,-2167.0489932351,-2180.089257764,-1998.5684743161
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_91017,CC12OC1C1CC(O)C21,2.68573,1.67931,1.38626,2.8004,74.11,-0.2419,0.0688,0.3107,1009.3194,0.159058,-422.9716,-422.963792,-422.962848,-423.003453,31.561,-1827.4994807721,-1839.486785199,-1850.155693217,-1697.9766031
gdb_19621,C1CC11C2C3CN1C23,4.66198,2.06164,1.88578,1.6129,71.6,-0.222,0.0871,0.3091,768.2872,0.143551,-326.627682,-326.621596,-326.620652,-326.657437,25.486,-1640.28342564,-1651.5741950771,-1661.057738594,-1525.4605738021
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_681,O=C1CC2CC12,7.92922,3.48635,2.82936,3.2426,50.48,-0.2407,-0.0079,0.2329,478.8605,0.097002,-269.221561,-269.216562,-269.215618,-269.249768,18.866,-1205.748503356,-1213.277356338,-1219.797174848,-1128.317030301
gdb_69746,CC12CC1C1NC(=O)C21,2.99525,1.50567,1.28572,3.7318,75.53,-0.2324,0.0268,0.2592,1037.399,0.148289,-401.932714,-401.925043,-401.924098,-401.964586,30.501,-1791.169847217,-1802.3545676331,-1812.429852137,-1668.2922898551
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_30615,c1coc(n1)C(=O)CO,4.64608,1.03514,0.85098,3.6398,67.26,-0.2608,-0.0666,0.1942,1261.6194,0.100459,-473.853117,-473.845004,-473.84406,-473.886713,28.25,-1468.555547646,-1475.90744309,-1483.611371083,-1372.989692
gdb_88145,OC1CC11CCOC1=O,2.57483,1.52742,1.14199,4.1136,68.63,-0.2637,0.0127,0.2764,1079.4293,0.136434,-458.993052,-458.984902,-458.983958,-459.025951,30.444,-1704.6275709911,-1714.6225343431,-1724.105450351,-1588.876005833
gdb_69211,CC12CC1C(=O)OC2=N,2.67633,1.66053,1.19385,2.9978,70.96,-0.2739,-0.0233,0.2506,1031.33,0.124829,-437.937242,-437.929523,-437.928579,-437.969368,29.485,-1657.6779751201,-1667.0548421071,-1675.9447621101,-1548.074743144
gdb_79289,CC1C2C3CC1C(C)C23,2.48811,1.67878,1.43462,0.0687,87.5,-0.2571,0.0919,0.349,1071.9773,0.208818,-351.177171,-351.169283,-351.168339,-351.208901,32.914,-2229.163599109,-2244.6561688101,-2257.697060848,-2073.3336616301
gdb_12333,CN1C=CCOC1=O,3.30434,2.30888,1.39999,4.1963,64.39,-0.2211,-0.0016,0.2195,853.1929,0.119823,-399.845225,-399.837731,-399.836787,-399.877667,26.501,-1503.7845304151,-1512.4134066741,-1520.710958181,-1403.506709688
gdb_53139,CC#CC1C2OC(=N)C12,2.95681,1.09738,0.93325,2.3234,79.72,-0.2404,0.0088,0.2492,1299.7311,0.122947,-400.690631,-400.68199,-400.681045,-400.7259,30.81,-1639.6032058841,-1648.4021370821,-1657.291429576,-1532.2282583671
gdb_16190,C1CC12CC=CC2=O,3.19162,2.33949,1.52373,3.5198,71.42,-0.237,-0.0418,0.1952,833.841,0.13172,-346.633583,-346.626819,-346.625875,-346.664468,26.285,-1656.257294744,-1666.2340603351,-1675.124607847,-1548.881092209
gdb_23680,c1cnc(nc1F)O,4.02136,1.96347,1.31931,2.7408,54.62,-0.2647,-0.0406,0.2241,810.5374,0.074182,-438.75726,-438.751526,-438.750582,-438.78725,21.713,-1203.764319898,-1209.942773512,-1215.868340999,-1128.468887479
gdb_15863,CC1CC(C)C1C#N,2.45703,2.06981,1.31821,3.9882,75.44,-0.2983,0.0323,0.3306,993.5547,0.165454,-327.945839,-327.937329,-327.936385,-327.978612,31.576,-1839.587186639,-1851.133979748,-1861.803515275,-1713.2871951911
gdb_68412,CC12CC(CC11CN1)O2,2.52547,1.84391,1.41035,2.4252,77.94,-0.2368,0.0704,0.3072,999.5834,0.171941,-403.106036,-403.098253,-403.097309,-403.13783,31.704,-1899.5883422011,-1912.4798870971,-1923.74179112,-1763.2908773651
gdb_120180,COCC1C2CC1C2=O,4.65817,0.8444,0.81056,3.8179,77.59,-0.2409,0.0114,0.2522,1462.8034,0.158676,-422.972623,-422.963962,-422.963018,-423.006814,31.714,-1828.1414224791,-1839.593461729,-1850.262369747,-1700.0856608491
gdb_3536,C1C2C3C=CC2C13,6.32652,3.06022,2.71931,0.0863,64.66,-0.2185,0.0084,0.227,559.9461,0.127653,-271.323381,-271.318586,-271.317642,-271.351462,20.546,-1502.126651637,-1512.450429705,-1520.748608721,-1402.3740559431
gdb_72141,CC12CC3CN1CC2O3,2.58475,1.99434,1.79917,0.8868,76.99,-0.2066,0.0892,0.2957,903.4365,0.174077,-403.133237,-403.126421,-403.125477,-403.163838,29.205,-1916.65721451,-1930.1555606091,-1941.417464632,-1779.6111314371
gdb_65684,CC1(CC(=O)C1)OC=N,3.69763,0.93512,0.87496,2.7669,75.1,-0.2539,-0.0323,0.2216,1353.7806,0.144576,-439.092115,-439.082941,-439.081997,-439.126557,33.765,-1754.5195565631,-1764.760503443,-1774.8364154561,-1632.998673659
gdb_4178,CC1N2CC2C1=NO,3.53477,1.82505,1.35667,0.9642,68.82,-0.2303,0.0019,0.2322,909.6024,0.129874,-379.829961,-379.822331,-379.821387,-379.861653,28.754,-1481.9352945441,-1491.3673823231,-1500.257929835,-1374.449277934
gdb_70786,OC12CC3(C#N)C1OC23,3.98134,1.33972,1.13408,4.815,67.3,-0.2579,0.0074,0.2653,1020.351,0.099872,-436.597152,-436.589836,-436.588892,-436.628806,28.109,-1444.611059224,-1452.46370685,-1460.167634843,-1348.082604772
gdb_75631,CC12NC1(C)C(=O)C2O,2.04215,1.84496,1.2139,1.4968,73.72,-0.2435,-0.0221,0.2214,1075.9938,0.145385,-439.069234,-439.059835,-439.058891,-439.10317,34.371,-1740.161523134,-1750.2612804891,-1760.337192502,-1618.323120676
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_13375,CCCC1=NCCO1,6.21728,1.03379,0.91134,1.0818,73.08,-0.2392,0.0338,0.273,1306.6293,0.165978,-365.09394,-365.085313,-365.084368,-365.128526,30.001,-1795.846044285,-1807.318791332,-1817.98769935,-1670.4277029821
gdb_65817,C1C(CO1)(CCC#N)O,3.66196,0.81988,0.766,4.4938,72.41,-0.2675,0.0341,0.3016,1484.2175,0.146397,-439.075692,-439.066473,-439.065529,-439.110478,33.139,-1744.213976256,-1754.426685231,-1764.5025972441,-1622.908956448
gdb_111318,COC1C2CN2C1(C)C,2.34332,1.44064,1.22035,1.6472,82.39,-0.2322,0.0753,0.3075,1179.5471,0.192351,-404.299457,-404.289773,-404.288828,-404.333552,36.559,-2020.6191405761,-2034.094896351,-2046.542164875,-1872.394612177
gdb_72101,OC12CC3CC1C2CC3,2.68831,1.67591,1.52309,1.4004,80.17,-0.2382,0.077,0.3152,994.6581,0.186308,-387.109616,-387.102255,-387.101311,-387.14092,30.93,-2050.4389957651,-2064.484529712,-2076.33942974,-1907.456677552
gdb_87490,CC1NC11C2CC1N2C,4.02765,1.12559,1.03869,2.1361,85.14,-0.2119,0.0845,0.2964,1259.7199,0.182005,-383.157636,-383.148996,-383.148051,-383.19048,33.948,-1919.6968681061,-1932.9391905331,-1944.793463052,-1777.320723587
gdb_129443,c1([nH]nc(n1)N)C(=O)N,4.38509,1.11633,0.89055,2.5662,66.56,-0.2233,-0.036,0.1873,1209.2861,0.103875,-466.25548,-466.247393,-466.246449,-466.288193,29.876,-1399.291731735,-1406.658687395,-1414.362615388,-1302.45140531
gdb_6770,CCCCNC(=O)N,6.56752,0.69735,0.66474,3.5525,73.41,-0.2416,0.0608,0.3024,1724.2652,0.176892,-382.372684,-382.362739,-382.361795,-382.408833,34.962,-1821.813621723,-1833.347237143,-1844.609768675,-1690.3824891821
gdb_42563,O=C1C2C3C1C1(CC1)N23,3.33938,1.60763,1.34735,2.3795,72.78,-0.2331,-0.0077,0.2254,959.4427,0.124327,-400.675866,-400.669021,-400.668077,-400.707004,27.573,-1630.3380354991,-1640.2639728611,-1649.153892864,-1520.3708483031
gdb_77178,OC1C(CC1=O)C1CO1,3.33433,1.09378,0.9128,2.9154,69.26,-0.2515,-0.027,0.2245,1256.0956,0.133938,-458.936863,-458.928145,-458.9272,-458.970808,31.578,-1669.3684677901,-1679.00700603,-1688.4892945291,-1554.273277046
gdb_2349,CC(=O)C1CCO1,4.96046,2.13479,1.64374,1.6335,57.03,-0.2348,-0.0169,0.2179,762.8976,0.1235,-345.652182,-345.644682,-345.643738,-345.685298,25.441,-1435.10053282,-1443.725644025,-1452.023823041,-1337.995397597
gdb_131534,OC1CN2N=CC(O)=C12,2.77441,1.53282,1.03702,2.4383,69.14,-0.2156,0.0124,0.228,1087.8411,0.113975,-453.908649,-453.900955,-453.900011,-453.941066,28.769,-1491.131438939,-1499.6348133981,-1507.931737396,-1388.088186049
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_49871,N=C1CN(C=O)C(=O)O1,3.75184,1.2758,0.9578,3.992,62.31,-0.2817,-0.0422,0.2395,1116.974,0.089502,-489.955548,-489.947906,-489.946962,-489.988447,26.825,-1384.2277506811,-1390.986022611,-1398.096954599,-1294.601895229
gdb_128766,Cc1c(cno1)COC,3.15863,1.01777,0.80556,3.9748,76.06,-0.2482,-0.0055,0.2427,1425.7486,0.146302,-439.074842,-439.065511,-439.064567,-439.110693,32.158,-1743.6805936061,-1753.8230215731,-1763.898933586,-1623.0438708831
gdb_84400,CC1C=CC(O)C2CN12,3.17367,1.38549,1.10165,1.963,80.58,-0.2239,0.0123,0.2362,1146.1895,0.171482,-403.124766,-403.116278,-403.115334,-403.157596,33.252,-1911.3415857711,-1923.7907368221,-1935.052640845,-1775.6942202591
gdb_122582,OCCOC1CC=CC1,3.30445,0.89346,0.85159,2.212,80.41,-0.2433,0.025,0.2683,1466.8699,0.182636,-424.224882,-424.215678,-424.214733,-424.260382,33.921,-1986.093595396,-1998.982002747,-2010.836275266,-1845.488281275
gdb_78644,OC1C2C3C1=CCC23O,3.23843,1.54603,1.20101,2.2425,75.39,-0.222,-0.0382,0.1839,1017.7866,0.135182,-421.715302,-421.707844,-421.7069,-421.746603,30.623,-1667.0127990041,-1677.4426260931,-1686.925542101,-1550.514498136
gdb_119676,OCCC12OC3C1CC23,3.87425,1.0179,0.93488,1.5782,75.26,-0.232,0.075,0.307,1296.4658,0.158522,-422.927861,-422.919627,-422.918683,-422.961228,31.447,-1800.0528646211,-1811.772850214,-1822.441758232,-1671.4800355751
gdb_131497,OC1CC1N1C=NC=N1,3.81282,1.28524,1.0642,4.3649,69.71,-0.2535,0.0128,0.2663,1104.1641,0.126218,-434.060361,-434.052661,-434.051717,-434.093418,28.276,-1574.061145852,-1583.4493080011,-1592.339228004,-1464.681934589
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_104493,COC1(C=O)C2CCC12,2.84642,1.41922,1.14187,3.0845,77.16,-0.2391,-0.0212,0.2179,1122.9037,0.157958,-422.993119,-422.984387,-422.983443,-423.026357,32.558,-1841.002846943,-1852.410333054,-1863.079241072,-1712.349069236
gdb_78657,CC12C3C(O)C(C1O)N23,2.50698,1.73288,1.40164,2.0037,70.85,-0.2539,0.0471,0.301,992.033,0.148072,-439.03154,-439.023589,-439.022645,-439.063494,31.487,-1716.5081988881,-1727.5165892751,-1737.5925012881,-1593.426073592
gdb_117325,C(CO)C(=O)CC(=O)N,4.35386,0.67259,0.60915,3.2076,70.3,-0.2467,-0.033,0.2137,1771.5737,0.145326,-476.272385,-476.26219,-476.261245,-476.309244,35.573,-1730.96475123,-1740.564383912,-1750.639668416,-1610.704533907
gdb_128589,Cn1cc(c(n1)O)OC,2.47892,1.38786,0.90035,2.996,73.58,-0.1927,0.0304,0.2231,1268.7876,0.135659,-455.146099,-455.136958,-455.136014,-455.180299,32.605,-1639.790831075,-1649.163305499,-1658.646221507,-1524.49546496
gdb_69000,CC12CCC1(O2)C1CC1,2.94479,1.2387,1.09423,1.8325,83.46,-0.2303,0.0874,0.3177,1229.8097,0.181558,-387.052555,-387.043703,-387.042759,-387.08613,34.218,-2014.632704716,-2027.7426227441,-2039.597522772,-1873.0754594421
gdb_74509,NC1=NC2(CC2O1)C#N,3.80991,1.2736,1.08189,5.2452,67.84,-0.2443,0.0178,0.2621,1074.0215,0.102307,-432.882299,-432.874923,-432.873979,-432.914007,28.495,-1462.668258208,-1470.4826277851,-1478.186555778,-1365.813499076
gdb_93081,OC1CC=CCC(=O)C1,2.23881,1.51971,0.99678,3.3037,77.31,-0.2334,-0.0155,0.218,1190.094,0.159659,-423.051351,-423.042774,-423.04183,-423.084642,32.735,-1877.5439510311,-1889.048701037,-1899.717609055,-1748.923431301
gdb_15405,CCCC1NC1C=O,4.39395,0.9189,0.81377,3.2679,73.92,-0.2474,-0.0256,0.2218,1425.7567,0.164228,-365.05175,-365.042731,-365.041787,-365.086207,31.911,-1769.3714395751,-1780.598203094,-1791.267738621,-1643.8721496111
gdb_127186,CN(C=O)c1ncon1,4.37886,1.13036,0.90353,2.4915,66.12,-0.2594,-0.0354,0.224,1186.1217,0.101758,-470.02734,-470.019525,-470.018581,-470.060335,27.325,-1417.006938314,-1424.545203931,-1432.249131924,-1320.703759593
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_22722,CCC12CC1C(C2)=NO,3.81633,0.92847,0.82522,1.5121,84.99,-0.2262,0.0186,0.2448,1445.0593,0.169676,-403.08608,-403.076896,-403.075952,-403.120133,34.84,-1887.0657725971,-1899.0781773841,-1910.340081407,-1752.1858505921
gdb_73339,CC12COC3C(C13)C2=O,2.45626,1.927,1.53259,3.25,71.38,-0.2391,-0.0019,0.2372,928.2236,0.136224,-421.82028,-421.812863,-421.811919,-421.851931,29.04,-1732.8874388061,-1743.342993764,-1752.825909772,-1616.608766088
gdb_41573,C1CC2C1C1COC2C1,2.81281,1.77615,1.71383,1.564,79.8,-0.2368,0.0778,0.3146,937.8566,0.187174,-387.08764,-387.081032,-387.080088,-387.118364,28.522,-2036.6488579811,-2051.1669062051,-2063.021806233,-1893.3025845481
gdb_36966,C(CC1CO1)OC1CC1,5.74468,0.58878,0.56576,1.1308,80.48,-0.2456,0.0932,0.3387,1984.6781,0.180863,-424.174901,-424.165294,-424.16435,-424.211139,34.369,-1954.730068067,-1967.3655892911,-1979.2204893191,-1814.587855588
gdb_105631,CCC1(NCC1C)C#N,2.03658,1.43331,1.1452,3.1318,82.93,-0.2478,0.0245,0.2723,1221.1784,0.182421,-383.272713,-383.262952,-383.262007,-383.307123,36.167,-1991.908721299,-2004.447606137,-2016.301878656,-1850.515255874
gdb_43799,O=C1CC2(CO2)C11CC1,2.49655,1.63113,1.16059,2.3934,74.06,-0.2426,-0.0278,0.2148,1066.6782,0.134221,-421.797109,-421.789023,-421.788079,-421.829969,30.685,-1718.347427767,-1728.3831792041,-1737.866095212,-1602.8274134301
gdb_125631,Cc1nc([nH]n1)NC=N,5.61108,1.00118,0.85408,4.0302,75.73,-0.2225,-0.0076,0.2149,1313.1419,0.127076,-430.295585,-430.287376,-430.286432,-430.328651,29.935,-1560.791213029,-1569.859345588,-1578.749265591,-1451.057459181
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_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_42224,O=C(C#C)C1C2CCC12,4.10968,1.09383,0.99596,2.6815,81.76,-0.2486,-0.0562,0.1924,1213.0681,0.135071,-384.635293,-384.627053,-384.626108,-384.668799,31.07,-1753.482284186,-1763.4220267461,-1772.904315245,-1638.623664335
gdb_33623,N#CC12C3C4C3C1OC24,3.57491,1.64567,1.44,4.2266,68.96,-0.2743,0.0028,0.2772,888.4588,0.102465,-399.474522,-399.468444,-399.4675,-399.505008,24.589,-1504.335483317,-1512.965614594,-1520.669542587,-1407.330122025
gdb_27451,c1cc(nc(=O)nc1)N,2.59424,1.75685,1.18713,6.9379,72.5,-0.2448,-0.0827,0.1621,1000.0183,0.10299,-432.911927,-432.904613,-432.903669,-432.943601,27.989,-1481.26009486,-1489.113369995,-1496.817297988,-1384.384000422
gdb_62725,CC1(C)C2N=COC12C,2.34368,1.76925,1.37517,1.8192,78.56,-0.2321,0.0186,0.2506,1044.4831,0.169849,-403.158267,-403.1492,-403.148256,-403.191452,34.377,-1932.3637647801,-1944.4495881201,-1955.711492143,-1796.9391649631
gdb_42006,C1CC2COCCC2=C1,3.1182,1.44056,1.07559,1.254,84.28,-0.2248,0.0259,0.2506,1161.9476,0.185932,-387.108463,-387.100666,-387.099722,-387.141426,30.551,-2049.715477888,-2063.487417911,-2075.342317939,-1907.7741971061
gdb_120307,CCOC1C2NCC12O,3.03476,1.18336,1.00775,0.8783,75.73,-0.2097,0.074,0.2837,1253.441,0.169408,-440.213326,-440.203824,-440.20288,-440.248262,34.927,-1830.237930048,-1842.0501594641,-1853.312063487,-1695.656074818
gdb_27979,NC1=CN(C=O)C(=N)O1,3.77321,1.24269,0.93596,6.724,69.6,-0.2002,-0.014,0.1862,1158.0114,0.101026,-470.037305,-470.0292,-470.028256,-470.07007,29.781,-1423.260065499,-1430.616353506,-1438.320281499,-1326.812559708
gdb_58703,CC(O)C1(CCC1)C#C,1.94003,1.49519,1.2124,1.2629,84.28,-0.2545,0.0427,0.2971,1187.0763,0.18039,-387.049763,-387.039912,-387.038968,-387.083977,37.676,-2012.880699588,-2025.363736125,-2037.218636153,-1871.724432565
gdb_106058,OCC12C3OC(C13)C2O,2.73151,1.61373,1.30022,2.4295,66.62,-0.2429,0.063,0.3059,997.6914,0.136094,-458.884791,-458.87711,-458.876166,-458.917063,29.948,-1636.6928191421,-1646.982084215,-1656.465000223,-1520.547805841
gdb_59829,CC(C)CC#CC(C)O,3.8717,0.56277,0.54423,1.7382,92.4,-0.2478,0.0422,0.29,2181.5936,0.202392,-388.275405,-388.263738,-388.262794,-388.314299,41.418,-2154.130465452,-2167.2510511331,-2180.291943171,-2002.5399787771
gdb_22361,CC1CC(C)=CC1=NO,2.21249,1.33201,0.87899,1.681,89.15,-0.2113,-0.0194,0.1919,1353.389,0.169897,-403.143308,-403.133773,-403.132829,-403.178,35.405,-1922.9768576491,-1934.7690067771,-1946.0309108,-1788.4979138951
gdb_24929,N=C1OC2=C(O1)C=CN2,5.25578,1.37699,1.09112,4.8708,66.48,-0.1947,0.029,0.2237,1009.2798,0.091258,-452.760628,-452.753818,-452.752873,-452.792302,25.963,-1398.589549164,-1405.8705360911,-1412.98084057,-1308.451018859
gdb_12731,CC12OCC1CC2O,2.62177,2.26423,1.88197,2.4666,66.93,-0.2446,0.0628,0.3074,830.7979,0.153818,-384.912528,-384.905031,-384.904087,-384.944032,29.169,-1694.2793200721,-1705.572599545,-1715.649139067,-1573.664560164
gdb_47522,O=C1CNCC2CC1O2,2.54621,1.81337,1.32554,2.9404,70.94,-0.22,-0.0249,0.1951,985.476,0.150235,-439.078164,-439.070844,-439.069899,-439.109877,29.077,-1745.7651785041,-1757.1695270701,-1767.244811574,-1622.531823539
gdb_45416,O=C1NC2COC1C=C2,2.74424,1.76501,1.74308,4.3323,68.1,-0.2315,-0.0208,0.2106,874.4804,0.127228,-437.912709,-437.905971,-437.905027,-437.94366,27.213,-1642.283296823,-1652.275750139,-1661.165670142,-1531.9427417721
gdb_37841,C1N2C3CC4=CCC13C24,3.08555,2.29288,1.69351,1.8816,81.43,-0.205,-0.0387,0.1663,836.1845,0.150273,-364.651251,-364.645335,-364.644391,-364.680936,26.394,-1751.225134313,-1763.511760533,-1773.587672546,-1627.23123844
gdb_124590,Cc1ccn(n1)C(C)C,3.74598,0.97487,0.93657,1.9761,86.55,-0.2263,0.0334,0.2597,1404.3297,0.182412,-383.311703,-383.301982,-383.301038,-383.348472,35.355,-2016.3752972091,-2028.9392824071,-2040.794182435,-1876.4621255151
gdb_65730,CC1(CN2CC12)OC=O,3.70698,1.08599,0.9919,4.4323,72.61,-0.2508,0.0002,0.251,1224.0307,0.146199,-439.055007,-439.046557,-439.045613,-439.088045,31.798,-1731.233952591,-1741.9292159871,-1752.005128,-1608.8320470511
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_54651,C1C=C(NC1=O)C(=O)N,3.92891,1.08272,0.86518,2.1786,69.83,-0.2317,-0.044,0.1877,1250.8086,0.113459,-454.024987,-454.016932,-454.015987,-454.05786,30.287,-1564.1345809811,-1572.4114246911,-1580.70772118,-1461.377472195
gdb_44291,O=C1CC2C3C4C(C13)N24,3.77328,1.74,1.52127,2.7802,70.22,-0.2317,-0.0217,0.21,869.5267,0.126762,-400.708373,-400.702364,-400.70142,-400.738686,25.082,-1650.7364705621,-1661.187005448,-1670.076925451,-1540.251588441
gdb_91099,OC1CC2C3CN3CC12,2.66524,1.66674,1.5134,2.9407,76.86,-0.2177,0.0601,0.2778,981.933,0.173668,-403.110413,-403.103011,-403.102067,-403.141924,30.444,-1902.3349490941,-1915.4655749191,-1926.727478942,-1765.8598992111
gdb_47764,O=C1CCCNC1C#N,2.00581,1.68871,1.24513,4.2007,72.55,-0.2382,-0.0441,0.1941,1066.3226,0.137924,-418.036478,-418.028375,-418.027431,-418.069469,30.234,-1707.678519749,-1717.702976024,-1727.185892032,-1591.8805189251
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_763,c1c(nno1)N,9.69666,3.72109,2.69764,4.0976,40.94,-0.2311,-0.0346,0.1965,441.012,0.062456,-317.377404,-317.372496,-317.371552,-317.405485,17.458,-857.728874411,-862.647289953,-867.388120448,-799.350457123
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_33817,C#CC12CCC1(O2)C#C,2.29039,1.59029,1.10431,1.9011,81.45,-0.2385,-0.006,0.2325,1103.3578,0.109403,-383.383255,-383.374924,-383.37398,-383.416015,31.955,-1595.6687907581,-1603.7743245111,-1612.071248509,-1493.7130109651
gdb_71699,CC12CC3C4N1C2C34O,3.62456,1.50634,1.38673,2.7506,74.02,-0.2187,0.0733,0.292,988.2182,0.148007,-401.890378,-401.883003,-401.882059,-401.921566,30.286,-1764.603626193,-1775.974089273,-1786.050001286,-1641.296852675
gdb_16399,N=C1OCC2CC1N2,3.64747,2.269,1.79166,3.7632,65.76,-0.2398,0.027,0.2668,767.7267,0.134284,-379.903735,-379.897559,-379.896614,-379.93394,24.597,-1528.22914351,-1538.573629375,-1547.463549378,-1419.810021017
gdb_97975,CCC#CCOC1CC1,6.50456,0.49139,0.48456,0.8774,90.32,-0.2407,0.0435,0.2842,2359.9087,0.180006,-387.037958,-387.027411,-387.026467,-387.076438,36.72,-2005.4729558431,-2017.519246116,-2029.374146144,-1866.9936422141
gdb_20449,C1NC1C1=CON=N1,6.3101,1.41677,1.25173,3.8445,59.87,-0.2578,-0.0371,0.2207,919.0853,0.096615,-394.725415,-394.71898,-394.718036,-394.756728,23.284,-1268.0701872,-1275.585862493,-1282.69742199,-1180.094680418
gdb_47164,O=C1CCN=C2CCN12,2.37066,1.98493,1.12542,1.8617,75.46,-0.2451,-0.016,0.2291,1048.7821,0.138662,-418.048681,-418.041251,-418.040307,-418.080789,28.207,-1715.336012076,-1725.782781908,-1735.265697916,-1598.983920805
gdb_96616,CN=C(C(=O)C(=N)N)N,3.39154,1.06897,0.83092,3.8092,76.25,-0.2267,-0.0735,0.1532,1360.8652,0.134686,-451.346644,-451.336756,-451.335811,-451.382087,35.574,-1604.759513641,-1613.662611333,-1623.144899832,-1489.883951047
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_63153,CC1(O)C2CCC2C1=O,2.31363,1.65661,1.30882,2.0123,75.24,-0.2301,-0.0268,0.2034,1057.9438,0.157946,-423.016232,-423.007426,-423.006482,-423.049944,33.363,-1855.5064624601,-1866.867512905,-1877.536420923,-1727.1501240191
gdb_55769,NC(=O)CC12CCC1N2,3.73871,1.04286,0.9378,3.6823,75.88,-0.2331,0.0341,0.2672,1285.0969,0.160385,-419.205936,-419.197281,-419.196337,-419.240105,32.73,-1813.672319957,-1825.127496752,-1835.79640477,-1685.242562963
gdb_36851,C(C1CO1)C12CC1CC2,4.06227,0.96841,0.88052,1.7506,83.11,-0.2443,0.0889,0.3331,1384.5305,0.182714,-387.039006,-387.030486,-387.029542,-387.072993,32.513,-2006.130585275,-2019.448836291,-2031.303736319,-1864.831873709
gdb_9426,CCOCC(C)CC,5.66694,0.75412,0.7046,0.8886,83.46,-0.2486,0.0866,0.3352,1723.9796,0.220987,-351.413403,-351.402553,-351.401608,-351.449853,38.112,-2144.2308834681,-2158.752069237,-2172.38595728,-1986.86292143
gdb_116062,CCC1CC(=N)OCO1,3.54318,1.05891,0.85783,2.2701,77.3,-0.2619,0.0169,0.2788,1369.7418,0.171774,-440.308126,-440.299274,-440.29833,-440.342011,32.962,-1889.7257832481,-1901.9458935141,-1913.2077975371,-1754.4844160591
gdb_41503,C1CC2=CC=CCCC12,2.89177,1.49168,1.03852,0.7216,93.75,-0.203,-0.0163,0.1866,1186.9427,0.185478,-349.964236,-349.956491,-349.955546,-349.996359,31.308,-2095.8875901081,-2109.6927881081,-2121.547060627,-1953.675225438
gdb_76502,CC1C(O)C11CC2CN12,2.93074,1.33019,1.17429,1.6128,79.18,-0.2285,0.0654,0.2939,1142.3603,0.170261,-403.08047,-403.07175,-403.070805,-403.113467,33.711,-1883.5454471071,-1895.84901607,-1907.110292584,-1748.002875598
gdb_97600,CCC#CC(O)CC#C,4.21954,0.60179,0.54062,2.4699,88.28,-0.2497,0.03,0.2797,2038.8799,0.155436,-385.828433,-385.817427,-385.816483,-385.86633,38.303,-1874.3367525321,-1884.3179106861,-1894.986818704,-1748.8625629281
gdb_127725,CN1N=NC(C)=NC1=N,3.32927,1.45951,1.02758,0.4151,77.55,-0.244,-0.0807,0.1633,1131.148,0.124571,-430.238988,-430.230654,-430.229709,-430.272111,30.253,-1525.276086156,-1534.26578009,-1543.155072584,-1415.578100321
gdb_33406,C#CC(C1CN1)N1CC1,2.46772,1.30107,0.95168,1.6628,81.84,-0.2396,0.0339,0.2736,1267.1371,0.158363,-381.963529,-381.954458,-381.953514,-381.997827,33.744,-1798.235598557,-1809.430359117,-1820.099267135,-1670.142813896
gdb_129034,N=C1C=CC=NOC1=O,2.64087,1.817,1.11388,4.1334,71.83,-0.2785,-0.1029,0.1756,999.5425,0.089501,-452.720185,-452.712904,-452.71196,-452.752739,26.565,-1373.211202677,-1380.196632865,-1387.307564853,-1283.624880292
gdb_122332,C1CC=C(C1)CCCO,4.55768,0.62498,0.59223,1.3784,89.45,-0.2246,0.0346,0.2592,1947.6693,0.206055,-388.306575,-388.296529,-388.295584,-388.342869,36.269,-2173.6899209821,-2187.8276987521,-2200.867963281,-2020.467910907
gdb_5358,c1cnccc1C=O,5.54545,1.56044,1.21777,1.6094,68.36,-0.2654,-0.0831,0.1823,907.3817,0.097846,-361.531106,-361.524893,-361.523949,-361.561669,22.879,-1443.6905035211,-1451.34674083,-1458.458300327,-1355.860578827
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_98027,CCC(=O)C#CC1CO1,4.84374,0.60308,0.55975,2.2321,82.78,-0.2615,-0.0562,0.2053,1959.9794,0.132835,-421.789836,-421.779988,-421.779044,-421.826814,33.315,-1713.7835548101,-1722.713635389,-1732.196551397,-1600.847622535
gdb_3681,Cc1conc1N,3.7875,3.28295,1.78202,3.4669,55.54,-0.2301,0.0088,0.2388,674.9587,0.102779,-340.635968,-340.629419,-340.628475,-340.666206,23.958,-1264.393611969,-1271.837751236,-1278.949938242,-1178.49327745
gdb_4769,Cc1cc(oc1)CO,4.9214,1.29662,1.05246,1.5079,68.14,-0.2147,0.0185,0.2332,1100.9877,0.130368,-383.768265,-383.760255,-383.759311,-383.801104,28.778,-1604.095609119,-1613.289870987,-1622.1804184991,-1497.689535498
gdb_130222,C(=O)Nc1c(n[nH]n1)N,3.28052,1.41786,1.01907,2.2592,67.16,-0.2063,-0.0127,0.1937,1078.168,0.10408,-466.215015,-466.207312,-466.206368,-466.247401,28.584,-1373.89958005,-1381.507499166,-1389.211427159,-1276.854058182
gdb_45315,O=C1OC2CC=CC2O1,3.62635,1.49425,1.25733,5.4346,65.43,-0.2756,-0.0115,0.2641,977.7115,0.115203,-457.831007,-457.824416,-457.823472,-457.862508,25.258,-1603.2854950001,-1612.4816393951,-1620.778563393,-1500.027634032
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_61419,CC(NC(C)=O)C(N)=O,2.57835,1.12109,0.90786,3.004,73.63,-0.2361,0.0127,0.2488,1343.1872,0.157837,-456.426195,-456.415771,-456.414827,-456.462561,36.927,-1815.2109720251,-1825.55545789,-1836.224365908,-1687.903828632
gdb_107003,CC1C(O)C2NC12CO,2.8929,1.25777,1.04481,2.2095,74.59,-0.242,0.0563,0.2982,1198.9126,0.170486,-440.235608,-440.226312,-440.225368,-440.269568,35.102,-1844.2200855861,-1856.161581856,-1867.423485879,-1709.025781572
gdb_132557,Cc1c(ncc(n1)N)F,3.09701,1.4083,0.97463,2.8626,73.48,-0.2176,-0.0405,0.1772,1132.2744,0.112818,-458.159197,-458.151154,-458.15021,-458.192033,30.027,-1539.521795474,-1547.806169292,-1556.10309329,-1436.776609359
gdb_97835,OCC#CC1COC1=N,4.04896,0.69187,0.62711,1.6526,75.87,-0.26,0.0128,0.2728,1729.6391,0.123454,-437.839037,-437.829863,-437.828919,-437.875257,31.68,-1596.0534537751,-1604.5172951671,-1613.40721517,-1489.019243645
gdb_103140,CC1OC(=N)C1(N)CO,2.31876,1.46411,1.15106,2.0041,72.7,-0.2474,0.0158,0.2632,1141.9108,0.159152,-456.340606,-456.331194,-456.33025,-456.374523,35.139,-1761.503104224,-1772.482629197,-1783.151537215,-1632.65919129
gdb_44745,N=C1OC2CC(C2)C1=O,2.67164,1.88084,1.33148,5.0612,70.86,-0.2562,-0.0604,0.1959,951.4348,0.126123,-437.896138,-437.889189,-437.888245,-437.927629,27.466,-1631.8848451841,-1641.7448941011,-1650.634814104,-1521.883144993
gdb_39888,C1OC11C2CN3CC2C13,4.02216,1.52656,1.41925,1.0992,75.03,-0.2286,0.0709,0.2995,954.1679,0.150127,-401.854848,-401.848463,-401.847519,-401.885353,26.949,-1742.3082314231,-1754.299928413,-1764.375840426,-1618.5728692581
gdb_17710,CN1C2C3C1C2N3C,6.10074,1.53605,1.49699,1.1796,72.45,-0.2098,0.0739,0.2837,915.2058,0.153284,-343.852077,-343.844981,-343.844037,-343.882847,28.073,-1632.146516437,-1643.6914270191,-1653.767966541,-1510.966998429
gdb_37157,C1C2C3C4N5CC4(C35)N12,4.01371,1.909,1.66296,1.3798,74.57,-0.2242,0.0731,0.2972,833.8898,0.138785,-380.709402,-380.703761,-380.702816,-380.738953,25.028,-1639.111238828,-1650.68124977,-1660.163538269,-1521.410630716
gdb_106603,CCC12CC(CC1)C2=O,2.49472,1.4987,1.2719,2.7608,81.81,-0.2278,-0.0004,0.2273,1120.9878,0.183697,-387.107752,-387.099273,-387.098329,-387.140741,32.982,-2049.2693189891,-2062.6132978741,-2074.468197902,-1907.3443534411
gdb_46624,O=C1CCC2=CCOC12,2.71796,1.72442,1.15389,4.0129,74.78,-0.2209,-0.0268,0.1941,1044.7262,0.136894,-421.847891,-421.840421,-421.839477,-421.880425,28.299,-1750.2135898051,-1760.635886786,-1770.118802794,-1634.489007534
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_82665,CC1C2OC3C2C(=O)C13,3.0838,1.67132,1.34186,1.7047,71.09,-0.2367,-0.017,0.2197,967.7662,0.136947,-421.796712,-421.789767,-421.788823,-421.827895,27.945,-1718.0983066941,-1728.8500459,-1738.332961908,-1601.525959764
gdb_56161,CC(=O)COC1(CC1)C,3.23299,0.99304,0.85803,2.9311,79.79,-0.2371,-0.0139,0.2232,1439.128,0.178424,-424.224564,-424.214179,-424.213235,-424.260766,37.456,-1985.894047534,-1998.0413667561,-2009.896266784,-1845.729244731
gdb_46812,N=C1OCC2OC12C#N,2.7832,1.68252,1.1937,5.4483,64.71,-0.2887,-0.0368,0.2519,977.9128,0.089842,-452.739516,-452.732347,-452.731403,-452.771339,26.509,-1385.341579156,-1392.3972903521,-1399.50822234,-1295.296547692
gdb_66730,CC12C3C4C1C2(C=O)N34,2.87797,1.74658,1.3368,2.8895,73.57,-0.2283,-0.0345,0.1938,962.0567,0.122496,-400.640245,-400.632575,-400.631631,-400.672375,28.94,-1607.9855374101,-1617.3937798471,-1626.28369985,-1498.6408391421
gdb_60808,CC(C=O)N(C)C(C)=O,2.81744,1.00261,0.93602,3.5102,77.52,-0.2424,-0.0302,0.2122,1366.1705,0.167087,-440.327037,-440.31613,-440.315186,-440.363865,37.412,-1901.5926059471,-1912.523185218,-1923.785089241,-1768.197997745
gdb_74831,NC1=NC2CC2(O1)C=O,4.12409,1.22843,1.06384,3.5085,68.97,-0.2354,-0.0303,0.2051,1095.8976,0.112772,-453.960828,-453.953167,-453.952223,-453.992839,29.354,-1523.87423105,-1532.398313306,-1540.695237304,-1420.576209506
gdb_111383,OCC1C2CN2C1C#C,2.18416,1.67585,1.13899,1.0155,76.73,-0.2381,0.0173,0.2554,1098.283,0.147167,-401.85495,-401.846413,-401.845468,-401.888006,32.714,-1742.372237341,-1753.013534963,-1763.088819467,-1620.2376506351
gdb_125620,Cc1c(n[nH]c1CO)C,3.08396,1.18206,0.87635,3.4587,79.53,-0.2195,0.0308,0.2503,1328.8534,0.159017,-419.237592,-419.227738,-419.226794,-419.272738,34.841,-1833.536744861,-1844.239538365,-1854.908446383,-1705.72006416
gdb_46367,O=C1NCC1C1COC1,3.37575,1.11561,0.88558,4.2057,72.34,-0.2453,0.0291,0.2744,1276.6668,0.148282,-439.078395,-439.06981,-439.068866,-439.113551,30.173,-1745.910133083,-1756.5206827641,-1766.596594777,-1624.837291605
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_23863,CC(O)CC(F)(F)F,3.57301,1.27352,1.16383,2.9133,50.45,-0.2779,0.061,0.3389,1037.7926,0.113536,-531.315969,-531.307397,-531.306453,-531.349591,30.515,-1384.4109833091,-1392.3627773571,-1400.6603288641,-1284.9313540301
gdb_121950,COCCC(O)C1CO1,5.31246,0.61988,0.59458,1.4726,76.45,-0.25,0.0831,0.3331,1908.299,0.180331,-461.323909,-461.313659,-461.312715,-461.360172,36.155,-1911.5580763761,-1923.789481804,-1935.6443818321,-1771.17552795
gdb_27819,Cc1[nH]c(=O)cc(n1)N,1.96129,1.8733,0.96431,3.838,76.9,-0.2122,-0.0208,0.1914,1169.0136,0.126133,-434.162594,-434.154328,-434.153384,-434.195431,31.267,-1638.213273449,-1647.2462655041,-1656.136185507,-1528.696010206
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_102679,CCC(CO)NCC#N,2.02506,0.92882,0.70989,5.1668,80.16,-0.2419,0.0251,0.267,1632.2808,0.18144,-420.404853,-420.394101,-420.393157,-420.441701,37.785,-1938.151907796,-1950.068303706,-1961.923203734,-1798.0322856411
gdb_22184,C#CCC(=NO)CC=O,2.20507,1.18989,0.81714,2.6377,74.41,-0.248,-0.0295,0.2185,1341.8977,0.119391,-437.815145,-437.805125,-437.804181,-437.851785,34.722,-1581.061008747,-1588.993977525,-1597.883897528,-1474.290352397
gdb_91905,CC1OC2CC2C(C)=C1,2.36608,1.57648,1.04362,1.2984,85.74,-0.2263,0.019,0.2453,1215.3513,0.182249,-387.090973,-387.0822,-387.081256,-387.124079,34.183,-2038.7403454781,-2051.899836717,-2063.754736745,-1896.888798483
gdb_129682,c1c(c([nH]n1)NC=O)N,3.05531,1.34914,0.94054,4.3747,71.54,-0.217,-0.0098,0.2072,1164.6594,0.115686,-450.165412,-450.157423,-450.156479,-450.198195,29.333,-1491.377422467,-1499.695054262,-1507.99197826,-1388.203647705
gdb_26864,Cc1ccc(=O)[nH]c1N,3.04738,1.38181,0.95722,5.6009,82.22,-0.1894,-0.018,0.1714,1188.0433,0.137633,-418.089514,-418.081112,-418.080168,-418.122195,32.235,-1740.959087073,-1750.7959181571,-1760.278834165,-1624.966558459
gdb_23354,CC(=NO)C1CC2NC12,3.98943,0.97867,0.9173,1.9561,79.96,-0.2267,0.0162,0.2429,1317.8284,0.158852,-419.119618,-419.110775,-419.109831,-419.153639,33.326,-1759.506998095,-1770.844203198,-1781.513111216,-1630.984369769
gdb_23465,ON=C1CN=CN2CC12,3.29431,1.38572,1.04673,1.7941,74.08,-0.2373,-0.0085,0.2288,1099.8974,0.125382,-434.00073,-433.993094,-433.99215,-434.033362,29.03,-1536.642156673,-1546.070479398,-1554.960399401,-1426.996254085
gdb_75405,C1C=CNC(=O)C(=N1)N,2.56668,1.72227,1.13814,1.8739,74.0,-0.2204,-0.0323,0.1881,1046.3131,0.12724,-434.10915,-434.101405,-434.100461,-434.141225,30.15,-1604.676682453,-1614.036606697,-1622.9265267,-1494.681257352
gdb_21941,C(c1c(non1)O)O,3.59385,1.79042,1.20696,2.7879,52.17,-0.2766,-0.043,0.2336,900.9093,0.083338,-451.745365,-451.738204,-451.73726,-451.777298,25.292,-1156.184077482,-1162.355000988,-1168.87356448,-1075.079166741
gdb_37825,C1C2C3OC22CCCC132,2.88503,1.88525,1.67616,1.8007,78.1,-0.2232,0.0767,0.2999,907.6338,0.161002,-385.795314,-385.788583,-385.787638,-385.826145,28.324,-1853.5542819611,-1866.21804109,-1876.886321599,-1723.646113763
gdb_63526,CC1(O)CC11CC(=O)C1,3.34024,1.06772,0.98718,4.0063,76.9,-0.2391,-0.0179,0.2212,1261.4873,0.155935,-423.020118,-423.01092,-423.009976,-423.054144,35.099,-1857.9449624341,-1869.0600293511,-1879.728937369,-1729.785661819
gdb_122653,CCCOC1OCC=C1,4.90484,0.72929,0.68408,0.7851,81.85,-0.251,0.0107,0.2617,1728.4116,0.181731,-424.230441,-424.220921,-424.219977,-424.26607,34.077,-1989.581917927,-2002.272032434,-2014.126932462,-1849.057552467
gdb_51240,O=CNC12CCC1CC2,3.07208,1.26318,1.12242,3.6101,79.36,-0.2413,0.0302,0.2715,1166.6926,0.171587,-403.149991,-403.141333,-403.140389,-403.184477,32.356,-1927.170500296,-1939.512974817,-1950.77487884,-1792.5622896881
gdb_53736,CC1(CC1)C#CC(=O)N,3.75858,0.73798,0.65111,4.2476,85.84,-0.2479,-0.015,0.2328,1719.3324,0.145826,-401.946811,-401.936707,-401.935763,-401.983276,35.828,-1800.0158415901,-1809.6738326091,-1819.749744622,-1680.0204330651
gdb_12689,CC1CCC(C)C1=O,2.79254,1.93304,1.35234,2.5936,74.26,-0.2327,-0.0137,0.2189,992.9871,0.177136,-349.052967,-349.044502,-349.043558,-349.085875,31.738,-1918.7392893721,-1931.2028731301,-1942.465404662,-1785.890614
gdb_127102,Cc1c(c[nH]n1)N(C)C,2.55061,1.43623,1.00296,2.2879,82.68,-0.1906,0.0326,0.2233,1228.4821,0.171413,-399.340137,-399.330694,-399.32975,-399.374288,34.871,-1885.613716771,-1897.462969218,-1908.724873241,-1750.435100482
gdb_42420,C1C(CO1)CC(=O)C#N,4.62406,0.79954,0.73325,2.4184,70.16,-0.2587,-0.0936,0.165,1480.0906,0.122869,-437.877725,-437.868784,-437.867839,-437.913382,30.28,-1620.3305219671,-1628.940572956,-1637.82986545,-1512.94302427
gdb_112059,CCC1N=CNC1C#N,2.2105,1.49882,1.00449,2.7139,76.96,-0.2471,-0.0026,0.2445,1202.1016,0.149089,-398.15653,-398.147806,-398.146862,-398.190368,31.81,-1770.741291722,-1781.264617652,-1791.340529665,-1648.737226888
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_30686,CCC(O)C1=CNC=C1,3.94675,0.96235,0.79923,2.6507,81.72,-0.2049,0.0442,0.2491,1445.9815,0.171659,-403.186614,-403.177382,-403.176438,-403.221122,34.725,-1950.1517624031,-1962.1340467581,-1973.395950781,-1815.557356993
gdb_63730,CC1(CC2(C1=O)CC2)C,2.68502,1.27832,1.17216,2.6916,84.63,-0.2289,-0.015,0.2139,1203.4521,0.180546,-387.099993,-387.090392,-387.089448,-387.134565,35.988,-2044.400476658,-2057.0403904451,-2068.895290473,-1903.4688578571
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_62814,CC1(N)C2CC1(N2)C#N,2.28375,1.5535,1.36616,5.1513,77.26,-0.2533,0.0123,0.2656,1047.932,0.148702,-398.065934,-398.057485,-398.056541,-398.098651,32.669,-1713.8914863581,-1724.587377263,-1734.663289276,-1591.1839839351
gdb_98471,CCC1(CO1)C(=O)NC,2.31724,1.2646,1.02426,2.0976,76.35,-0.2441,0.0216,0.2657,1285.7099,0.169225,-440.306305,-440.296095,-440.295151,-440.342027,36.131,-1888.5830893591,-1899.951042403,-1911.212946426,-1754.494456203
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_128354,CNc1ncc(=O)on1,4.98931,1.0879,0.89863,4.9658,69.32,-0.2373,-0.0965,0.1407,1219.6018,0.100621,-469.998158,-469.989996,-469.989052,-470.031338,28.98,-1398.694970676,-1406.01549067,-1413.719418663,-1302.50788112
gdb_27782,Cc1cc([nH]c(=O)c1)C,1.92928,1.73848,0.92495,4.5817,84.77,-0.2076,-0.0272,0.1804,1255.9571,0.148436,-402.042138,-402.033504,-402.032559,-402.075361,32.407,-1859.8343920331,-1870.4148212821,-1880.490105786,-1737.8045993301
gdb_101860,CC(CO)CNCC#N,5.48185,0.53681,0.50832,5.2864,80.92,-0.2471,0.0224,0.2695,2103.3294,0.181042,-420.401832,-420.390883,-420.389939,-420.439007,37.94,-1936.2562031071,-1948.048979744,-1959.903879772,-1796.341776395
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_86888,CC1OC(CC1O)C#N,3.23424,1.14172,0.94324,5.0503,72.93,-0.271,0.0167,0.2876,1247.2444,0.147146,-439.102532,-439.093519,-439.092575,-439.136849,32.948,-1761.0563178161,-1771.398293645,-1781.474205658,-1639.4569962871
gdb_118416,COCC(CO)C#CC,2.25599,0.79998,0.61169,2.882,85.28,-0.2482,0.0496,0.2978,1861.2914,0.179215,-424.188125,-424.176573,-424.175629,-424.226554,38.929,-1963.0282470831,-1974.443263302,-1986.29816333,-1824.260906823
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_127871,CN=c1cnoc(n1)O,3.08352,1.36064,0.94957,1.5899,71.92,-0.2492,-0.0583,0.1909,1159.7505,0.100441,-469.990636,-469.982648,-469.981704,-470.023838,28.641,-1393.974847978,-1401.404554538,-1409.108482531,-1297.80156362
gdb_25658,CC#Cc1cnc(o1)C,5.78067,0.77021,0.68547,1.9584,89.16,-0.2149,-0.019,0.1959,1632.9119,0.12335,-400.776172,-400.767024,-400.76608,-400.812406,31.231,-1693.280953253,-1701.7617373881,-1710.651657391,-1586.5115519211
gdb_122948,CC(CO)COCCO,4.03154,0.56735,0.56041,3.235,79.89,-0.2607,0.0709,0.3316,2063.9571,0.203073,-462.545515,-462.534038,-462.533094,-462.583527,39.989,-2050.2752159161,-2063.5137732891,-2076.5546653271,-1897.6192189591
gdb_16699,CC1C2CC1C(C)O2,3.50439,1.81574,1.59236,1.5712,74.47,-0.2313,0.097,0.3283,921.5576,0.178091,-348.989284,-348.981778,-348.980834,-349.020517,29.941,-1878.777633725,-1891.8429986141,-1903.105530146,-1744.877880778
gdb_96418,OC1CCOCC1C#C,2.09564,1.62831,1.19112,0.307,76.48,-0.2543,0.0428,0.2971,1108.7434,0.15956,-422.997622,-422.989063,-422.988118,-423.030459,33.379,-1843.82851997,-1855.344565138,-1866.012845647,-1714.923111154
gdb_3089,OC1C(O)C1C#C,3.92202,2.33987,2.07998,1.7487,56.18,-0.2365,0.0341,0.2706,674.0367,0.09979,-344.391557,-344.384423,-344.383479,-344.42234,26.53,-1271.898619609,-1278.9762936201,-1286.088480626,-1186.700467661
gdb_6171,CC1(O)CC1C(N)=O,3.61074,1.42039,1.29233,3.2114,66.32,-0.2423,0.0254,0.2678,1001.8499,0.140564,-401.025593,-401.016793,-401.015849,-401.058526,32.878,-1616.6244538131,-1626.210908806,-1635.694452323,-1503.283778233
gdb_130988,c1cnoc1OCC=O,7.21029,0.76513,0.69473,2.5605,65.72,-0.2425,-0.0472,0.1953,1495.0102,0.099129,-473.807774,-473.799575,-473.798631,-473.842525,27.826,-1440.1024070591,-1447.400336729,-1455.104264722,-1345.2613243081
gdb_46984,N=C1OCC2COC1O2,2.78691,1.87641,1.49602,3.9183,65.22,-0.2623,0.0112,0.2735,903.2578,0.127171,-475.028759,-475.021947,-475.021003,-475.060126,26.378,-1578.42986351,-1588.375253651,-1597.265173654,-1468.0943285311
gdb_71921,CC12OC3CN(C13)C2=N,2.52136,2.13589,1.47857,2.63,73.53,-0.2313,-0.0061,0.2252,920.3501,0.136541,-417.943057,-417.93579,-417.934846,-417.974465,28.738,-1649.0560014601,-1659.605055259,-1669.087971267,-1532.2646538891
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_132580,Cc1cc(c(cn1)F)O,3.20806,1.32097,0.94112,1.3002,71.58,-0.2447,-0.0149,0.2298,1166.62,0.112477,-461.977702,-461.969778,-461.968834,-462.010858,29.446,-1586.5071593581,-1594.8668342561,-1603.1637582541,-1484.322966289
gdb_115589,CCC1(O)COC1CO,2.7188,1.03182,0.95017,3.6732,74.5,-0.2477,0.0499,0.2976,1362.8742,0.180247,-461.337127,-461.326863,-461.325919,-461.372826,37.275,-1919.8524903381,-1932.0751106401,-1943.9300106681,-1779.116026836
gdb_3096,CC1C(C)C1CO,3.5457,1.95994,1.6049,1.293,67.68,-0.2528,0.0758,0.3286,869.0372,0.170521,-310.902165,-310.893498,-310.892554,-310.935068,31.082,-1727.9577281021,-1739.4053747891,-1750.075537825,-1604.23303359
gdb_123772,c1c2n(nn1)C3(C2)CC3,4.17012,1.4093,1.15962,5.2422,76.24,-0.2496,0.0095,0.2591,1039.455,0.126246,-396.872599,-396.86568,-396.864736,-396.904093,26.83,-1592.914653757,-1602.7935279441,-1611.683447947,-1482.8106695991
gdb_108841,OCC1=CC(O)C2NC12,2.99486,1.20398,0.96762,2.7234,72.99,-0.2357,0.0041,0.2398,1225.2368,0.148662,-439.05216,-439.043891,-439.042946,-439.085168,31.769,-1729.4474344681,-1740.256276993,-1750.331561497,-1607.026703658
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_14442,CC12OC3COC1C23,4.31008,2.13077,1.85464,2.0244,63.65,-0.2134,0.0808,0.2941,763.505,0.131061,-383.695467,-383.689075,-383.688131,-383.725636,25.412,-1558.4142089371,-1568.623780367,-1577.514327879,-1450.332686286
gdb_116033,CCC1CCC=CC1C,2.30187,1.27037,0.9366,0.212,94.2,-0.2351,0.0332,0.2683,1391.4386,0.230312,-352.384763,-352.375115,-352.374171,-352.418861,37.591,-2359.0868275231,-2375.2520868721,-2389.47897092,-2191.371869584
gdb_88153,CC1CC11CCOC1C,2.38074,1.38561,1.09389,1.2992,85.55,-0.2447,0.0906,0.3353,1244.5264,0.205937,-388.292794,-388.283495,-388.282551,-388.327038,35.826,-2165.0422194531,-2179.6487464461,-2192.689638484,-2010.5338159281
gdb_15594,OC1CCOC1C#C,2.70259,2.12541,1.49251,1.2625,65.28,-0.2563,0.026,0.2823,875.8988,0.129986,-383.702137,-383.694221,-383.693277,-383.735026,29.096,-1562.599693967,-1571.8529416811,-1580.743489193,-1456.224995796
gdb_83143,CN1C2CNC(=O)C12C,2.03285,1.84903,1.47139,3.566,76.09,-0.2309,0.022,0.253,1021.8829,0.159721,-419.226955,-419.218189,-419.217245,-419.259926,33.087,-1826.861931628,-1838.247454924,-1848.916362942,-1697.680418852
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_83396,CC1C2CCC12C(C)=O,2.53878,1.32503,1.11044,2.7636,84.36,-0.2347,-0.0097,0.225,1219.7941,0.181279,-387.093354,-387.08395,-387.083006,-387.127661,35.18,-2040.234444407,-2052.9979774671,-2064.852877495,-1899.1365357211
gdb_129068,N=C1C=NNC(=O)C=N1,3.33559,1.44815,1.04435,0.5797,72.66,-0.2616,-0.0987,0.1629,1051.6573,0.091292,-448.923863,-448.916661,-448.915717,-448.956431,26.394,-1340.14587094,-1347.18024683,-1354.291178818,-1250.208143515
gdb_119243,CCCC1(CC1)CC=O,1.61508,1.28174,0.81023,2.5883,86.29,-0.2447,-0.0205,0.2242,1517.1344,0.203322,-388.295885,-388.285329,-388.284385,-388.332842,38.016,-2166.9818497721,-2180.7995979521,-2193.84048999,-2014.1758781641
gdb_20227,C1C=C2C3C4C2C1N34,4.51197,2.75656,2.38025,0.9271,70.07,-0.2095,-0.0473,0.1621,633.4171,0.120341,-325.37882,-325.37354,-325.372596,-325.407641,22.664,-1484.4629007961,-1494.4823369991,-1502.779888506,-1382.4249173241
gdb_85598,OC1CC(=O)CCC1=O,2.70775,1.39178,0.98377,1.9601,68.55,-0.2542,-0.0467,0.2075,1154.9494,0.135801,-459.014091,-459.005868,-459.004924,-459.047282,30.876,-1717.8297328421,-1727.7788880371,-1737.2618040451,-1602.261400312
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_98377,CCC(=O)N(C=N)C=N,2.5979,1.20607,0.83195,1.0722,78.35,-0.2605,-0.0217,0.2388,1362.7286,0.146948,-435.303123,-435.293431,-435.292487,-435.338632,34.103,-1726.0538657961,-1735.969135505,-1746.045047518,-1604.8423448291
gdb_54060,C#CCN(C=O)C(=O)N,1.92525,1.5701,0.93849,4.4297,69.24,-0.2629,-0.0136,0.2493,1196.062,0.111384,-453.970542,-453.961474,-453.96053,-454.004765,32.708,-1529.969853476,-1537.611030569,-1545.907954567,-1428.05988184
gdb_108293,OCC12CCC1C(=O)N2,2.79767,1.33941,1.06002,2.2948,72.11,-0.2471,0.0203,0.2673,1149.9323,0.148014,-439.086919,-439.078498,-439.077553,-439.120266,31.772,-1751.2590197991,-1761.9724809561,-1772.04776546,-1629.0510145401
gdb_44855,O=C1CC2NC1C1NC21,3.31719,1.64387,1.47476,2.1366,70.88,-0.2184,-0.0164,0.202,919.0931,0.139618,-417.988347,-417.981947,-417.981003,-418.019007,26.795,-1677.47588407,-1688.568988172,-1698.05190418,-1560.215159767
gdb_20284,O1C2C1C1C3OC1C23,5.48185,2.14181,2.03469,1.9829,58.65,-0.2395,0.0617,0.3012,674.6645,0.108636,-382.437912,-382.432834,-382.43189,-382.466818,21.484,-1397.138748356,-1406.3957611241,-1414.100316626,-1301.6356436101
gdb_59858,CC(O)CC(=O)C(N)=O,2.89408,1.08823,0.90473,1.9204,69.96,-0.2482,-0.0708,0.1774,1323.1509,0.145884,-476.277658,-476.267833,-476.266889,-476.312743,35.794,-1734.2736061871,-1744.105417199,-1754.181329212,-1612.900187898
gdb_115964,OCC1COC2CCC12,3.12444,1.2146,1.0027,2.6874,77.38,-0.2392,0.0718,0.311,1235.2425,0.18403,-424.213537,-424.20498,-424.204036,-424.247234,32.544,-1978.974505791,-1992.268911465,-2004.123811493,-1837.237792943
gdb_30324,NC1COC2=C1OC=N2,3.09416,1.65948,1.17517,2.5914,66.72,-0.2119,-0.0071,0.2048,998.7341,0.115734,-453.944075,-453.93694,-453.935996,-453.976078,26.834,-1513.361572773,-1522.215724763,-1530.512648761,-1410.058531157
gdb_96715,CC#CC(=NC)NC=O,2.82691,0.87645,0.67462,5.9588,86.09,-0.2361,-0.0359,0.2002,1634.3986,0.132914,-418.007002,-417.996287,-417.995343,-418.046011,35.118,-1689.182064465,-1697.567467232,-1707.05038324,-1577.160412803
gdb_79915,CN1C2C=C(C)C(O)C12,2.42002,1.59137,1.32836,2.6631,80.53,-0.2168,0.0052,0.222,1075.0659,0.170214,-403.120954,-403.111902,-403.110957,-403.154138,34.451,-1908.949521463,-1921.044757438,-1932.306033952,-1773.524294137
gdb_63805,CC1(O)CC2C3OC1C23,2.97672,1.67275,1.50896,1.5601,73.05,-0.2277,0.0728,0.3005,957.9812,0.159396,-422.993021,-422.985351,-422.984407,-423.02456,31.399,-1840.9413510611,-1853.0152517301,-1863.684159748,-1711.221435563
gdb_87181,CC1CC1(C)CC(C)=O,3.23509,0.94386,0.83899,2.6436,86.76,-0.2334,-0.0097,0.2237,1490.366,0.202429,-388.30914,-388.29822,-388.297276,-388.346222,39.535,-2175.2994815671,-2188.8888164711,-2201.929708509,-2022.5719485841
gdb_31766,c1c(cn2c1CC2)CO,5.14559,0.99038,0.85965,3.2892,81.67,-0.1985,0.046,0.2445,1334.7768,0.149342,-401.943564,-401.935353,-401.934409,-401.977056,30.483,-1797.978319867,-1808.8241854231,-1818.900097436,-1676.117327085
gdb_126888,CCN=c1oc(no1)O,6.26038,0.83099,0.75013,1.9903,67.01,-0.2407,0.0188,0.2595,1473.3767,0.111376,-491.067885,-491.05942,-491.058475,-491.102262,30.018,-1454.3776093,-1462.396546811,-1470.6928433,-1352.308250378
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_45133,O=C1CC2CN2CC=C1,2.85683,1.54368,1.08797,3.1669,78.81,-0.2349,-0.0551,0.1797,1095.7419,0.14958,-401.941997,-401.934556,-401.933612,-401.973864,29.452,-1796.9950132641,-1808.3240607501,-1818.399972763,-1674.114318357
gdb_65549,OC1(CN2CC1C2)C#N,2.98526,1.54587,1.3285,2.4247,71.87,-0.2427,0.0104,0.2531,988.185,0.137738,-417.976438,-417.968954,-417.96801,-418.008137,29.611,-1670.002879389,-1680.4157637351,-1689.898679743,-1553.394136937
gdb_63965,CC1(C)CC2CCC2C1,2.85038,1.28139,1.26666,0.1509,90.97,-0.2787,0.0751,0.3538,1202.6558,0.230877,-352.369216,-352.360422,-352.359478,-352.4018,36.258,-2349.3309451,-2366.0320971351,-2380.258981183,-2180.665938535
gdb_52815,CC#CC1(O)CC2CC12,2.91478,1.07001,0.91617,1.576,84.51,-0.2426,0.0398,0.2823,1363.1343,0.157275,-385.832888,-385.823423,-385.822479,-385.868605,34.727,-1877.1323051271,-1888.08045465,-1898.749362668,-1750.290145903
gdb_128439,COC(=O)c1ccn[nH]1,4.55498,1.0783,0.87671,2.0776,70.84,-0.2589,-0.0411,0.2177,1257.6568,0.114268,-453.999177,-453.991081,-453.990137,-454.032607,28.439,-1547.9385736911,-1556.1896895321,-1564.48661353,-1445.530987418
gdb_111877,COC1C2CCOCC12,2.5255,1.42049,1.29875,1.6379,78.39,-0.2302,0.0736,0.3038,1123.6562,0.183887,-424.19944,-424.190872,-424.189927,-424.232805,32.455,-1970.1285114181,-1983.4160144931,-1995.270287012,-1828.1834655821
gdb_74688,CC1=NC2CC(=O)C2O1,3.33682,1.37282,1.16191,1.7552,70.0,-0.2437,-0.0431,0.2006,1073.0377,0.123972,-437.912522,-437.904766,-437.903822,-437.945362,28.788,-1642.1659526401,-1651.5196017941,-1660.409521797,-1533.01076209
gdb_13525,NC(=O)C1NCC1O,3.40815,1.77915,1.28773,2.6611,61.15,-0.2297,0.0278,0.2575,927.7788,0.131915,-417.057765,-417.050032,-417.049088,-417.090083,28.968,-1488.208502017,-1497.57532886,-1506.465876372,-1380.859282369
gdb_36603,N#CCCC12CN(C1)C2,5.35028,0.75371,0.74081,2.297,80.68,-0.241,0.0318,0.2728,1535.6579,0.160588,-382.007951,-381.999662,-381.998718,-382.041851,30.915,-1826.110803355,-1837.7962759531,-1848.465183971,-1697.7682701121
gdb_104440,CC1(CO)CCOCO1,2.94162,1.21988,1.1078,1.7809,73.85,-0.2591,0.0752,0.3344,1192.8421,0.183193,-461.365169,-461.356306,-461.355362,-461.398214,34.574,-1937.4490977161,-1950.5508581271,-1962.4057581551,-1795.047225328
gdb_35068,C#CC1C=C2CC3C1C23,3.79773,1.34177,1.28511,1.0263,85.17,-0.2155,-0.0392,0.1763,1031.493,0.135702,-347.412093,-347.404932,-347.403988,-347.443523,29.318,-1750.0981281491,-1760.715580429,-1770.198496437,-1634.1928232861
gdb_53019,CC#CC12CC3C(C1)N23,4.68887,0.95286,0.90545,1.6313,86.74,-0.2386,0.0251,0.2637,1358.0922,0.1478,-364.733726,-364.725452,-364.724508,-364.768305,30.711,-1802.9789390881,-1813.7858990861,-1823.861811099,-1682.0560722611
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_90233,OC1CC23CNC12CO3,2.70047,1.72807,1.54144,2.0111,70.32,-0.2377,0.0355,0.2732,938.8856,0.148509,-438.983992,-438.976672,-438.975728,-439.015405,29.84,-1686.671400956,-1698.075749522,-1708.151661535,-1563.2497932911
gdb_20078,C1OC1C1COCO1,4.47498,1.6197,1.48481,1.7429,59.7,-0.2559,0.0843,0.3402,875.096,0.131491,-420.843638,-420.836554,-420.83561,-420.87573,25.475,-1514.7169922131,-1524.491699906,-1533.382247418,-1407.586145697
gdb_74685,CC1=CC2NC(=O)C2C1,3.28443,1.27511,1.10808,3.6623,77.81,-0.2421,0.0076,0.2498,1145.7046,0.148993,-401.992586,-401.984688,-401.983744,-402.025081,30.453,-1828.7400660651,-1839.7823419381,-1849.858253951,-1706.25344681
gdb_53934,NC(=O)C(O)(C#C)C#N,1.8436,1.58983,1.30741,5.8196,65.12,-0.2714,-0.0227,0.2487,1045.3066,0.085828,-452.733261,-452.723743,-452.722799,-452.767807,33.846,-1381.4165103611,-1386.998202916,-1394.109134904,-1293.080185904
gdb_44607,O=C1CN2C3CCC1C23,2.82202,1.85287,1.48116,2.5904,73.52,-0.2308,-0.0202,0.2106,927.9167,0.150679,-401.959861,-401.95315,-401.952206,-401.991043,27.429,-1808.20483404,-1819.9919630961,-1830.067875109,-1684.894295468
gdb_92405,OC1CC2CNC12C#N,2.24794,1.63252,1.29937,4.0757,73.19,-0.2604,0.0013,0.2617,1035.4015,0.137565,-417.980686,-417.972891,-417.971947,-418.013048,30.128,-1672.668537621,-1682.886266668,-1692.369182676,-1556.4758336361
gdb_104185,CC1(C)CCC1(C)CO,2.30022,1.23697,1.20381,1.349,88.18,-0.2611,0.0713,0.3324,1264.8831,0.226948,-389.485633,-389.475034,-389.47409,-389.51995,41.329,-2285.7078075901,-2301.2756783711,-2315.502562419,-2117.8742504501
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_27978,NC1=CN(C=O)C(=N)N1,2.70063,1.40489,0.9268,5.9461,73.8,-0.1896,-0.0107,0.1789,1179.9872,0.114218,-450.170788,-450.162619,-450.161674,-450.203386,30.802,-1494.750910851,-1502.955591026,-1511.251887515,-1391.461046924
gdb_109009,CCC1=CC2OC1C=C2,3.62471,1.23981,1.19623,1.8484,79.3,-0.212,-0.0117,0.2004,1138.5618,0.160123,-385.866908,-385.8592,-385.858256,-385.899252,30.654,-1898.4801613071,-1910.5308441431,-1921.199752161,-1769.521414226
gdb_53430,CC#CC1OCOC1=N,2.83797,1.0697,0.89933,2.2858,74.48,-0.2571,0.0118,0.269,1335.6536,0.123735,-437.866712,-437.857762,-437.856818,-437.902808,30.715,-1613.4197653501,-1622.024168758,-1630.914088761,-1506.307744104
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_17934,OC12C3CC1=CCC23,3.16726,2.5207,2.01829,1.2579,71.27,-0.2108,-0.0369,0.1739,740.6563,0.130709,-346.493152,-346.486722,-346.485777,-346.523136,26.329,-1568.135578365,-1578.321931962,-1587.211851965,-1460.1939902211
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_115161,CCC1NCC(=O)C1O,2.42566,1.32029,1.04677,2.1939,74.58,-0.2324,-0.0323,0.2001,1225.2063,0.1709,-440.303254,-440.294086,-440.293142,-440.337253,34.45,-1886.6685594,-1898.690376822,-1909.952280845,-1751.498728237
gdb_20837,CCc1ncn(n1)C,5.73611,1.29272,1.14041,2.7245,71.11,-0.2484,0.0152,0.2636,1088.2595,0.143659,-360.082329,-360.074203,-360.073259,-360.115739,28.35,-1628.027547361,-1638.03694342,-1647.520486937,-1514.8820270801
gdb_126369,CCc1[nH]nc(n1)CO,3.06202,1.06684,0.83191,4.5352,74.23,-0.2511,0.0082,0.2593,1391.0907,0.148972,-435.300126,-435.291002,-435.290058,-435.335837,32.201,-1724.173221323,-1734.444916144,-1744.520828157,-1603.0884571741
gdb_27959,c1cc(nc(c1)N)C=O,2.93832,1.36667,0.93336,4.7621,80.14,-0.227,-0.0638,0.1632,1177.4788,0.114399,-416.883994,-416.876396,-416.875451,-416.916155,28.912,-1612.336057307,-1620.900300139,-1629.196596628,-1509.388185785
gdb_2396,CC1OC11CCC1,5.22278,2.01577,1.79133,1.778,64.5,-0.2541,0.0794,0.3335,777.8389,0.147746,-309.696507,-309.689415,-309.688471,-309.727433,26.578,-1599.248102094,-1609.906969968,-1619.391140994,-1487.653784061
gdb_97,CC1COC1,10.13697,4.32512,3.50912,1.8995,45.45,-0.2419,0.0814,0.3233,414.1575,0.114694,-232.325947,-232.320548,-232.319604,-232.354576,18.443,-1174.757088864,-1182.922863481,-1190.036305505,-1093.34658124
gdb_5320,CC(C)c1cocn1,4.39183,1.5115,1.217,1.1935,69.03,-0.2391,0.0074,0.2465,1004.4381,0.142876,-363.904058,-363.896356,-363.895412,-363.936357,28.396,-1677.0360002611,-1687.3120876451,-1696.795631162,-1563.553507647
gdb_107478,CCC12CN1CC21CC1,2.14696,1.66011,1.24112,1.5447,85.72,-0.2216,0.0838,0.3054,1145.5874,0.194043,-367.15745,-367.148557,-367.147613,-367.190756,34.745,-2068.184322776,-2082.157065679,-2094.604961712,-1919.7207134481
gdb_30398,CN=C1N=C[N-]C(N)=[NH+]1,3.97213,1.18712,0.9195,4.6106,79.55,-0.21,-0.0276,0.1824,1230.6809,0.126712,-430.301781,-430.293382,-430.292438,-430.334987,30.781,-1564.679258793,-1573.628164642,-1582.518084645,-1455.033356205
gdb_85073,CC1NC(=O)C(C)C=C1,2.51053,1.40753,1.04306,3.5682,82.41,-0.2377,0.0114,0.2491,1218.6834,0.171858,-403.206362,-403.197374,-403.19643,-403.240518,33.941,-1962.543810135,-1974.6792066861,-1985.941110709,-1827.728521557
gdb_16432,CC1C2C3OC2C13O,3.42245,2.20046,1.67658,2.9667,63.79,-0.2271,0.0631,0.2901,804.5829,0.1291,-383.642262,-383.635185,-383.634241,-383.673123,27.59,-1525.0275925921,-1534.807320357,-1543.697867869,-1417.380306169
gdb_49687,N=CN1C2CCC12C#N,2.09257,1.77427,1.07945,2.7381,78.17,-0.2478,-0.0157,0.2321,1105.5944,0.124889,-396.894887,-396.886883,-396.885939,-396.927664,29.71,-1606.900574349,-1616.0986012711,-1624.988521274,-1497.601684238
gdb_82845,CC1C2CC3OC1C2O3,3.11178,1.72156,1.69008,1.7795,72.49,-0.2514,0.0825,0.3339,912.4725,0.162625,-423.030926,-423.024338,-423.023394,-423.06158,27.759,-1864.7270797061,-1877.4799451131,-1888.148853131,-1734.4518187431
gdb_115618,CCC1CCC11CC1O,2.34896,1.16952,0.97849,1.2243,86.36,-0.2469,0.0787,0.3256,1364.8274,0.204565,-388.265763,-388.255858,-388.254914,-388.301062,37.314,-2148.0800236741,-2162.3062802131,-2175.347172251,-1994.2336421441
gdb_128886,C1Cn2c1nc(n2)C#N,6.81367,1.0843,0.94677,7.95,72.77,-0.2744,-0.0398,0.2346,1149.606,0.092075,-411.783514,-411.776654,-411.77571,-411.815248,24.74,-1388.751463062,-1396.001074539,-1403.112006527,-1298.546416803
gdb_17121,O=C1CC(C1)C1CO1,5.64996,1.22771,1.16525,3.6025,65.04,-0.2428,-0.0173,0.2255,1028.0601,0.129444,-383.722958,-383.715588,-383.714644,-383.755161,27.221,-1575.6650588561,-1585.260926484,-1594.151473996,-1468.859889511
gdb_115702,OCC1C[NH2+]C1C([O-])=O,2.33947,1.2783,1.00038,3.832,67.51,-0.2486,0.0144,0.263,1214.614,0.148268,-476.228234,-476.21931,-476.218365,-476.262678,32.137,-1703.2596013711,-1713.6567979921,-1723.732082496,-1581.483949813
gdb_31685,CCc1ccn(c1)C=O,5.41693,0.84342,0.77226,2.6954,83.75,-0.2254,-0.0337,0.1916,1484.6107,0.148188,-402.01422,-402.005605,-402.004661,-402.048104,31.562,-1842.3155957711,-1852.9079476911,-1862.983859704,-1720.7005865171
gdb_58589,CC(O)C1(C)CCOC1,2.20526,1.516,1.24509,2.1867,80.31,-0.2535,0.0728,0.3263,1162.6327,0.205922,-425.436069,-425.426482,-425.425538,-425.470058,37.082,-2118.272718665,-2132.6978955571,-2145.738787595,-1963.3482766731
gdb_106404,CCC12CC(C1)C2(C)C,2.39323,1.27809,1.20255,0.2356,93.15,-0.2707,0.0868,0.3576,1270.4616,0.228298,-352.316434,-352.306522,-352.305578,-352.35083,38.619,-2316.2097650621,-2332.2093620351,-2346.436246083,-2148.681804805
gdb_48166,C1CC1CCC(=O)C=O,3.84244,0.69329,0.61611,1.1705,77.08,-0.2495,-0.0936,0.1559,1783.9737,0.156463,-423.034181,-423.024441,-423.023497,-423.070738,33.983,-1866.769621501,-1877.54457854,-1888.213486558,-1740.198546165
gdb_125052,CC1=C(N)ON=CC1=N,2.2957,1.88877,1.04395,2.6258,78.67,-0.2082,-0.0436,0.1646,1090.1427,0.124497,-434.054412,-434.045891,-434.044947,-434.087932,31.61,-1570.328094811,-1579.201072071,-1588.090992074,-1461.239420215
gdb_69504,CC12CC1(C)C1(C)NC21,2.40582,1.60472,1.33749,1.3778,86.52,-0.2197,0.0861,0.3058,1112.5612,0.193124,-367.170439,-367.161113,-367.160169,-367.203557,36.413,-2076.335037177,-2090.0360686831,-2102.483964716,-1927.7534561571
gdb_74443,CC1=CC2(C)OCC1O2,3.0337,1.54662,1.32416,1.8405,75.99,-0.2324,0.011,0.2434,1049.5553,0.159005,-423.034392,-423.026326,-423.025382,-423.066489,31.823,-1866.9020259001,-1878.727433005,-1889.396341023,-1737.532260424
gdb_13274,COC=NC1COC1,8.90097,0.80009,0.77585,4.4854,70.7,-0.2404,0.0107,0.2511,1459.333,0.140861,-400.962049,-400.953381,-400.952436,-400.996739,29.036,-1576.750021917,-1586.419308098,-1595.902224106,-1464.51187965
gdb_81433,CC1C2OC1C1(C)CC21,3.27517,1.42169,1.30879,1.5592,81.46,-0.2405,0.0928,0.3332,1092.2251,0.183315,-387.045344,-387.037372,-387.036428,-387.077124,32.679,-2010.1077373171,-2023.769863265,-2035.624763293,-1867.424113388
gdb_117813,CCC(O)(CCO)C=O,1.86836,1.13601,0.89451,2.4931,75.29,-0.2517,-0.0265,0.2253,1425.0165,0.177954,-461.365077,-461.353662,-461.352718,-461.402296,39.824,-1937.3913668881,-1948.8917243311,-1960.746624359,-1797.6087170661
gdb_103390,CCC1(C)C2OC2C1=O,2.26688,1.4847,1.33256,2.7061,74.97,-0.2386,-0.0292,0.2094,1094.7149,0.156771,-423.005501,-422.996357,-422.995412,-423.039211,33.963,-1848.7726633811,-1859.9216157841,-1870.589896293,-1720.4150699221
gdb_22862,ON=C1C=CC(=O)C1O,3.33419,1.26324,0.94216,2.8187,72.13,-0.2524,-0.0861,0.1664,1150.2044,0.100138,-473.802402,-473.794352,-473.793408,-473.83533,29.656,-1436.731428711,-1444.122857222,-1451.826785215,-1340.746397053
gdb_51300,[NH2+]=CNC1=CN[CH-]C1=O,3.36919,1.07874,0.82104,3.57,81.09,-0.1789,0.0086,0.1875,1331.997,0.125518,-434.098842,-434.090215,-434.089271,-434.13225,32.552,-1598.208319681,-1607.014780987,-1615.90470099,-1489.049364077
gdb_77394,CC1C2(C)C3NC2C13O,2.15709,1.9815,1.24246,1.7044,78.92,-0.2267,0.0778,0.3044,1067.4685,0.169995,-403.064342,-403.055725,-403.054781,-403.096798,34.042,-1873.424981955,-1885.7931843451,-1897.055088368,-1737.542928077
gdb_47511,C1CC12CCOC(=O)N2,2.98343,1.40752,1.07382,5.255,73.1,-0.2376,0.0597,0.2973,1127.5717,0.149341,-439.122634,-439.114727,-439.113783,-439.15537,30.585,-1773.670503734,-1784.706504517,-1794.78241653,-1651.079090476
gdb_41751,C1OC2C3COCC2C13,3.67462,1.52424,1.40899,0.513,73.86,-0.2363,0.0752,0.3115,971.5134,0.163078,-423.00342,-422.996904,-422.99596,-423.034056,27.118,-1847.4668171521,-1860.264863207,-1870.933771225,-1717.180261027
gdb_54406,NC(=O)C12CC(C1)CO2,3.30173,1.43891,1.19123,2.8179,71.92,-0.2442,0.027,0.2712,1058.3196,0.149153,-439.100818,-439.092949,-439.092005,-439.133527,30.766,-1759.98076739,-1771.040613515,-1781.116525528,-1637.3724113891
gdb_13549,CC1OC1C(O)C#C,3.75519,1.3558,1.11393,1.3062,67.22,-0.2607,0.0221,0.2829,1073.4431,0.127067,-383.675298,-383.666313,-383.665369,-383.709275,31.938,-1545.7579799161,-1554.340420509,-1563.230968021,-1440.066011537
gdb_605,CN1CC1C#N,6.63385,3.00975,2.37975,3.0219,51.35,-0.2579,0.0112,0.2692,543.9463,0.096563,-265.391486,-265.38548,-265.384535,-265.420818,21.063,-1151.502860342,-1158.399184252,-1164.918375253,-1074.417144746
gdb_97907,CCC#CCC(C)C=O,4.35101,0.545,0.51549,2.8834,90.04,-0.2434,-0.0233,0.2202,2183.7903,0.178936,-387.084921,-387.073629,-387.072685,-387.125058,38.322,-2034.9426610101,-2046.5214570781,-2058.376357106,-1897.5031297941
gdb_4341,Cc1cccc(c1)N,3.64637,1.79104,1.21152,1.4831,80.02,-0.1965,0.0109,0.2074,989.8154,0.144109,-326.803152,-326.795503,-326.794559,-326.835564,29.243,-1750.3924298701,-1760.7024027401,-1770.185946257,-1637.236869445
gdb_97658,CCC#CC1(C)CC1C,2.75041,0.80714,0.69042,0.0623,97.41,-0.2228,0.0578,0.2805,1781.7257,0.203329,-351.134353,-351.123296,-351.122352,-351.171567,39.924,-2202.294918747,-2215.7989124271,-2228.839804465,-2049.906240624
gdb_31385,OCC1=CC(=N)N=CO1,3.09136,1.2578,0.90259,3.6608,72.33,-0.2379,-0.0312,0.2067,1211.5318,0.113956,-453.966328,-453.958495,-453.957551,-453.99916,28.81,-1527.32553055,-1535.7416812581,-1544.0386052561,-1424.542693895
gdb_79775,CN1C2C3OC4C3C2C14,3.04263,2.05321,1.81873,1.2398,73.95,-0.1905,0.0465,0.2369,843.2707,0.149401,-401.848431,-401.841997,-401.841053,-401.878962,26.916,-1738.28150617,-1750.242455219,-1760.318367232,-1614.562459239
gdb_89664,CC1CC2(OC12C)C#N,3.0152,1.28982,1.06092,4.4512,78.26,-0.2686,0.0003,0.2689,1175.9993,0.145755,-401.93966,-401.930666,-401.929722,-401.973102,33.398,-1795.5285247311,-1805.88305074,-1815.958962753,-1673.636156499
gdb_84623,OC1C=CC2OC12C=O,2.49707,1.63013,1.29491,3.4286,66.55,-0.2613,-0.0466,0.2146,992.3152,0.111621,-457.748097,-457.740409,-457.739465,-457.780377,28.957,-1551.25872381,-1559.766490832,-1568.06341483,-1448.489692353
gdb_53750,CC(=O)C#CCC1CN1,4.62074,0.59821,0.56073,3.059,84.0,-0.2551,-0.0479,0.2071,1964.2743,0.145555,-401.909481,-401.899539,-401.898595,-401.946886,34.044,-1776.5909306201,-1786.350578097,-1796.42649011,-1657.185380555
gdb_30254,CC1CN2C=NC(C)=C12,2.66116,1.53919,1.04306,3.7892,83.85,-0.2058,0.0436,0.2495,1178.5376,0.160589,-382.085728,-382.07717,-382.076226,-382.119296,31.479,-1874.916570848,-1886.4332435251,-1897.102151543,-1746.365704617
gdb_130684,O=C1NC2=C(O1)N=NO2,3.09212,1.41983,0.97304,0.4787,63.21,-0.2489,-0.107,0.1419,1053.4663,0.0542,-504.77817,-504.771082,-504.770138,-504.810284,25.016,-1124.659907849,-1129.099534024,-1134.431477997,-1054.2897935711
gdb_121822,CCCOC(C)(C)C=O,3.63979,0.71461,0.69531,2.7755,83.15,-0.2505,-0.0246,0.226,1767.4298,0.200684,-425.43986,-425.428107,-425.427163,-425.481123,40.726,-2120.6516052841,-2133.717597682,-2146.75848972,-1970.2916637581
gdb_28959,Cc1cccnc1C#C,2.92967,1.53815,1.01489,2.3527,88.62,-0.2386,-0.0413,0.1973,1126.7854,0.124792,-363.647017,-363.638971,-363.638027,-363.679651,30.333,-1748.9108811211,-1758.0838076831,-1766.973727686,-1640.138471061
gdb_37104,C1C23CC=CC12C1OC31,3.71485,1.65283,1.55536,1.8904,75.01,-0.2089,0.0091,0.218,899.0244,0.137185,-384.605847,-384.599422,-384.598478,-384.636142,27.353,-1735.004654172,-1746.0833255671,-1755.566241575,-1618.1311029221
gdb_119527,COCC12CC1N=CO2,4.3296,1.03747,0.95381,2.5229,72.21,-0.2425,0.0167,0.2592,1270.8385,0.147631,-439.06489,-439.056561,-439.055616,-439.09842,30.572,-1737.4356240381,-1748.2068160231,-1758.282100527,-1615.342452926
gdb_74897,CC1=CC2CC2CC=C1,2.72258,1.48375,1.11773,0.3577,91.84,-0.2013,-0.0143,0.187,1172.4687,0.184536,-349.96138,-349.95314,-349.952196,-349.993902,32.868,-2094.0954244041,-2107.5900054491,-2119.444905477,-1952.1334358251
gdb_67468,CC12C3COCC1CN23,2.68655,1.64423,1.55116,1.7933,77.88,-0.2271,0.0824,0.3095,991.6105,0.173084,-403.110145,-403.102551,-403.101607,-403.141729,30.532,-1902.1667766821,-1915.176920779,-1926.438824802,-1765.737534956
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_9856,CC#CCC1(CC1)C,4.45858,0.97054,0.93493,0.2312,83.6,-0.2409,0.0593,0.3002,1361.1646,0.174917,-311.841789,-311.832108,-311.831164,-311.877438,34.454,-1922.899046533,-1934.6002068561,-1945.862738388,-1792.026397002
gdb_28254,c1c2c([nH]c1O)OCO2,4.99516,1.25446,1.01632,1.7281,64.7,-0.1645,0.04,0.2045,1078.2811,0.102348,-473.80871,-473.801452,-473.800508,-473.840167,27.802,-1440.6897554831,-1448.578171122,-1456.282099115,-1343.781658086
gdb_28279,c1c2c(c[nH]1)oc(n2)N,5.37893,1.32203,1.06219,1.7378,71.4,-0.1866,0.0285,0.2151,1046.1565,0.104675,-432.908173,-432.901326,-432.900381,-432.939025,27.37,-1478.904426074,-1487.050747912,-1494.754048396,-1381.512519238
gdb_118192,CCC[NH+](C)CC([O-])=O,3.72791,0.68607,0.67373,5.2828,79.99,-0.2429,0.0209,0.2639,1782.5203,0.192647,-441.515279,-441.504652,-441.503708,-441.55207,37.598,-2019.3735352111,-2032.2569224901,-2044.7048185231,-1872.5847474041
gdb_120154,OCCC1C2CC(O)C12,2.83393,0.97814,0.87637,2.2352,78.71,-0.2498,0.0726,0.3224,1412.0788,0.18211,-424.182697,-424.173276,-424.172332,-424.217446,35.246,-1959.6221282311,-1972.374366129,-1984.229266157,-1818.5455548511
gdb_23970,C#Cc1cc(oc1)C#C,6.54685,0.90195,0.79273,0.2721,87.57,-0.2216,-0.0304,0.1912,1339.0697,0.087812,-382.255848,-382.248006,-382.247062,-382.288176,29.631,-1516.0623715091,-1522.6976516751,-1529.808583663,-1427.2064696001
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_35011,C#CC1C2CCC12C#N,2.81855,1.31523,1.08924,4.1038,81.41,-0.2651,0.0027,0.2678,1127.0725,0.124121,-363.567441,-363.559359,-363.558414,-363.600037,30.782,-1698.976224937,-1708.1265611751,-1717.015853669,-1590.1799695351
gdb_113208,CC1(NC1CO)C1CC1,2.84923,1.00365,0.89803,2.5314,82.2,-0.241,0.0807,0.3217,1412.1553,0.193744,-404.306584,-404.29672,-404.295775,-404.342043,36.831,-2025.091397219,-2038.454201374,-2050.901469898,-1877.722791096
gdb_24146,c1cocc1CC2CC2,4.66385,0.86142,0.82398,0.7956,80.9,-0.2185,0.0236,0.242,1443.2476,0.160552,-385.903711,-385.895574,-385.89463,-385.937736,30.722,-1921.5743750341,-1933.3558565091,-1944.024764527,-1793.670470582
gdb_7647,CC1CC(C1)C(C)=O,4.63467,1.20764,1.1187,2.4837,75.74,-0.239,-0.008,0.231,1159.8183,0.175483,-349.024236,-349.015223,-349.014279,-349.058427,32.602,-1900.710328293,-1912.8300371191,-1924.092568651,-1768.6667469681
gdb_25019,N=C1NC=C(O1)C1CO1,4.16217,1.11161,0.93099,3.539,71.56,-0.1979,0.0079,0.2058,1208.6678,0.113026,-453.940209,-453.932363,-453.931419,-453.973146,28.897,-1510.935622979,-1519.34361607,-1527.640540068,-1408.218674769
gdb_68277,OC12CC(C1)C2(O)C#N,2.45949,1.51872,1.46057,3.7749,69.61,-0.2747,0.015,0.2897,986.2985,0.12362,-437.843048,-437.834961,-437.834017,-437.875214,31.483,-1598.5703923741,-1607.7163360491,-1616.606256052,-1488.9922607581
gdb_120927,CC12OC1CC2CCO,3.22958,0.89393,0.8064,2.8454,78.97,-0.2448,0.0801,0.3249,1497.4187,0.180685,-424.189754,-424.180089,-424.179145,-424.224588,35.634,-1964.0504592441,-1976.6495849461,-1988.504484974,-1823.027224129
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_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_22904,ON=C1CCC(O)C1=O,2.88106,1.34753,0.94928,2.5502,70.53,-0.2455,-0.0789,0.1666,1174.8326,0.123632,-475.000834,-474.992502,-474.991557,-475.033903,31.236,-1560.906674685,-1569.8982511461,-1578.78754364,-1451.6391600241
gdb_25925,CC(=O)n1ccnc1O,2.86713,1.65328,1.05551,4.9502,68.93,-0.2226,-0.0492,0.1734,1064.387,0.113229,-454.019073,-454.011349,-454.010404,-454.051484,28.84,-1560.423492755,-1568.908041944,-1577.204338433,-1457.376474811
gdb_109080,OCC1=CC2OCC1O2,3.63426,1.21437,1.16377,3.2031,68.43,-0.2349,0.0082,0.2431,1100.6192,0.136851,-458.939729,-458.932139,-458.931195,-458.972155,28.939,-1671.1669085841,-1681.513276976,-1690.996192984,-1555.118531669
gdb_130853,C(=O)c1c(onn1)C#N,2.38212,1.59073,0.9538,0.9516,64.01,-0.2963,-0.1254,0.1709,1076.5378,0.052823,-467.585588,-467.578295,-467.577351,-467.617978,25.007,-1140.488822374,-1144.800436713,-1150.132380686,-1070.5479242521
gdb_77832,OC1C2C(=O)CCC12O,2.36638,1.4817,1.34059,3.2507,68.62,-0.237,-0.0123,0.2248,1036.0865,0.135111,-458.972248,-458.963911,-458.962967,-459.004905,32.113,-1691.5728737551,-1701.450492924,-1710.933408932,-1575.6694514191
gdb_53383,CC#CC1CCC1(C)C,2.7711,0.93367,0.83874,0.1873,95.62,-0.2352,0.0546,0.2898,1549.5375,0.203461,-351.136783,-351.126027,-351.125083,-351.173414,39.196,-2203.819765617,-2217.5126395061,-2230.553531544,-2051.065249747
gdb_80463,CC1CC2C(O)C2C1=O,2.21761,1.63746,1.42058,4.2632,74.73,-0.2331,-0.0088,0.2243,1038.3478,0.159523,-423.043718,-423.03528,-423.034336,-423.076667,32.523,-1872.7541748341,-1884.3461485911,-1895.015056609,-1743.919047026
gdb_14082,CN1CC11CNC1=O,3.71521,1.69183,1.40823,4.6036,66.98,-0.2331,0.0231,0.2563,916.3213,0.130228,-379.902975,-379.895171,-379.894227,-379.935092,28.418,-1527.7522366701,-1537.075137883,-1545.965685395,-1420.532911385
gdb_104350,OCC1(O)COC=NC1,3.27588,1.26409,1.12268,4.1378,68.05,-0.2438,0.0306,0.2744,1116.0564,0.148094,-476.222753,-476.214124,-476.21318,-476.255816,32.505,-1699.8202245421,-1710.4025363181,-1720.4784483311,-1577.177983055
gdb_85412,CC1(C)CC(=O)CC1O,2.39139,1.37544,1.09859,2.4759,77.96,-0.2359,-0.016,0.2199,1191.7754,0.180581,-424.266264,-424.256694,-424.25575,-424.30013,36.828,-2012.061172834,-2024.719911891,-2036.574811919,-1870.4305090071
gdb_16866,O=C1CC2OC2CO1,4.35349,1.87335,1.42505,2.9421,56.54,-0.2652,0.0066,0.2717,823.5368,0.108239,-419.691096,-419.684689,-419.683745,-419.72196,24.077,-1419.3381342491,-1427.760560047,-1435.465115549,-1324.807668453
gdb_26152,CC(C)c1c([nH]cn1)O,2.55353,1.27986,1.04625,2.5282,78.05,-0.1946,0.0451,0.2397,1229.866,0.159223,-419.251906,-419.242507,-419.241563,-419.286259,34.728,-1842.5189086871,-1853.507218786,-1864.176126804,-1714.204613349
gdb_39856,C1NC11C2CC3C2OC13,3.10721,1.87371,1.52294,0.9543,74.38,-0.2313,0.0637,0.295,907.183,0.150495,-401.867897,-401.86154,-401.860596,-401.898332,27.048,-1750.4965963641,-1762.5058636061,-1772.581775619,-1626.717308569
gdb_118992,CC1(CCO)CCCO1,2.67067,1.00406,0.93326,0.924,81.62,-0.2411,0.0772,0.3182,1414.2417,0.205272,-425.43571,-425.425657,-425.424713,-425.471192,37.227,-2118.047442934,-2132.180200632,-2145.22109267,-1964.059871879
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_45746,N=C1NC=NC1C1CN1,2.94347,1.44455,1.1145,4.2609,74.73,-0.2369,-0.0155,0.2214,1094.1453,0.138667,-414.178119,-414.170275,-414.169331,-414.21097,29.457,-1635.684412179,-1645.870765776,-1655.353681784,-1519.438369929
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_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_4218,c1c(nncn1)F,6.20197,2.83305,1.94471,2.2732,46.1,-0.2571,-0.0891,0.168,565.2671,0.056285,-379.522177,-379.517358,-379.516414,-379.550875,17.318,-948.167354018,-953.14224537,-957.882448356,-887.821696015
gdb_124459,CC(C)(C)n1cnnn1,3.16304,1.29076,1.15123,6.0346,75.8,-0.2767,-0.0085,0.2682,1141.4979,0.158918,-415.384551,-415.37573,-415.374786,-415.418069,33.077,-1764.879730153,-1776.230112945,-1786.899020963,-1635.681274634
gdb_40449,C1OC1C12CCCC1N2,3.40192,1.2253,1.10869,1.8271,78.22,-0.2441,0.0723,0.3164,1173.5025,0.17311,-403.116779,-403.108927,-403.107983,-403.149335,30.807,-1906.3296713881,-1919.1779181631,-1930.439822186,-1770.51036841
gdb_111654,CCC1C2COC(=O)N12,2.37568,1.65759,1.27615,4.8553,71.03,-0.2663,0.0148,0.2811,1055.8274,0.148634,-439.107178,-439.099086,-439.098141,-439.140107,30.168,-1763.9717246301,-1774.891636248,-1784.966920752,-1641.501420609
gdb_131408,OC1=NOC(=N)C(=N)N1,3.17263,1.50031,1.01861,2.6946,65.55,-0.2426,-0.0482,0.1944,1058.6408,0.090378,-486.053175,-486.045667,-486.044723,-486.085572,28.145,-1284.614461985,-1291.456192612,-1298.5671246,-1194.313406849
gdb_129153,N=C1N=NON=C1C#C,3.19399,1.54139,1.03966,1.804,72.14,-0.2749,-0.1017,0.1731,1022.1599,0.063166,-447.586044,-447.578495,-447.577551,-447.618954,27.347,-1128.504027983,-1133.543552762,-1139.46849274,-1052.151870408
gdb_58088,CC(C)C(C)(O)C(C)=O,2.1678,1.27608,1.16356,1.716,81.44,-0.2323,-0.0137,0.2187,1264.3201,0.20098,-425.457269,-425.445811,-425.444867,-425.493393,42.23,-2131.5759094651,-2144.8270170181,-2157.867909056,-1977.9911991881
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_11814,CC1CC2(CN2)C1=O,3.67941,1.66505,1.31664,4.0328,70.26,-0.2319,-0.0261,0.2058,965.7311,0.141584,-363.843889,-363.835964,-363.83502,-363.876418,29.139,-1639.27941124,-1649.415564117,-1658.899107634,-1525.9412456961
gdb_109400,C1CCOC(=NC1)CO,3.10069,1.17001,0.89513,4.1199,77.76,-0.2511,0.0122,0.2632,1314.5974,0.172168,-440.297416,-440.288669,-440.287725,-440.331246,32.808,-1883.005161858,-1895.291160569,-1906.553064592,-1747.729281674
gdb_8147,CC1=CC2OC2(C)C1,4.35773,1.61253,1.35079,1.9818,73.36,-0.2318,0.0093,0.2411,970.1667,0.152876,-347.81022,-347.802442,-347.801497,-347.841811,29.948,-1766.7559820631,-1777.873559016,-1787.949471029,-1646.4518391101
gdb_10037,CCC(CC#C)C#N,3.43164,1.25135,0.98638,3.8927,74.12,-0.274,0.0312,0.3052,1191.834,0.140103,-326.715506,-326.706286,-326.705342,-326.749687,32.536,-1695.3937760561,-1704.717932287,-1714.201475804,-1583.3482790521
gdb_71565,CC12NC3C1OC2C3=O,3.09114,1.68421,1.50392,4.0726,67.77,-0.2242,-0.0239,0.2002,919.3621,0.124751,-437.829721,-437.822742,-437.821798,-437.860832,27.931,-1590.2075799311,-1600.048803578,-1608.938723581,-1479.96742632
gdb_85234,CC1NC(=O)C2(C)CC12,2.64604,1.53131,1.12443,3.7149,79.57,-0.2353,0.0326,0.2678,1144.8093,0.171592,-403.197587,-403.18878,-403.187836,-403.230626,33.911,-1957.03741866,-1969.28639434,-1980.548298363,-1821.521202529
gdb_20139,C1OC1C1CC2CC12,5.12322,1.36672,1.2305,1.8051,71.49,-0.2501,0.0876,0.3377,1014.8795,0.154606,-347.746145,-347.73903,-347.738086,-347.777867,27.36,-1726.548342888,-1738.081958308,-1748.15849783,-1606.326403614
gdb_122447,CCOCC1NC1(C)C,4.4238,0.63758,0.60701,1.4202,88.43,-0.2393,0.0789,0.3181,1984.31,0.214749,-405.526622,-405.515449,-405.514505,-405.563757,40.018,-2162.824602647,-2177.143103009,-2190.776991052,-2003.136739836
gdb_127292,Cn1cc2c(c1)nn[nH]2,5.43686,1.27213,1.03784,5.5951,76.3,-0.1976,-0.0176,0.18,1089.163,0.115382,-412.983385,-412.97609,-412.975146,-413.015234,27.538,-1513.829694487,-1522.583445037,-1530.880369035,-1410.325849991
gdb_104149,CC1=NC(C)(CO)CO1,2.68842,1.22313,1.06558,2.1921,76.42,-0.2449,0.019,0.2639,1236.8208,0.170255,-440.315511,-440.306031,-440.305087,-440.349911,34.977,-1894.3599372131,-1906.1859718271,-1917.44787585,-1759.4417371591
gdb_49527,O=CC1C2NC1C21NC1,4.29643,1.07568,0.96171,4.168,74.92,-0.2347,-0.024,0.2108,1214.1025,0.136478,-417.90032,-417.892686,-417.891742,-417.932752,29.21,-1622.2381493271,-1632.556907323,-1642.039823331,-1506.089370972
gdb_14156,OC1CC11CCOC1,3.83685,1.61346,1.38951,2.4868,67.77,-0.2406,0.0749,0.3155,938.3562,0.154283,-384.921462,-384.913707,-384.912763,-384.954298,29.019,-1699.8854854781,-1711.0168676291,-1721.093407151,-1580.1065675581
gdb_81530,CC1C2CC1C2(O)C=O,3.97756,1.16706,1.01624,2.4268,77.76,-0.2588,-0.0401,0.2188,1201.4015,0.158589,-422.98202,-422.973706,-422.972762,-423.014632,32.658,-1834.038124552,-1845.7079094251,-1856.376817443,-1704.9915262111
gdb_53777,C(=O)C#CC(=O)C(=N)N,4.23007,0.73067,0.63962,4.6912,74.87,-0.2635,-0.0943,0.1693,1628.9326,0.086703,-452.73361,-452.724131,-452.723187,-452.769306,31.752,-1381.635511002,-1387.241676408,-1394.352608396,-1294.020821895
gdb_58384,CN(C)C(CC#N)C=O,2.38411,1.13409,0.93225,2.5162,76.83,-0.2186,-0.046,0.1726,1312.8518,0.156404,-419.208062,-419.197698,-419.196754,-419.244159,35.889,-1815.006404091,-1825.3891680051,-1836.058076023,-1687.7864844491
gdb_98412,CCC(=O)C1(C)OC1C,2.20712,1.24273,1.03084,1.3488,79.21,-0.2416,-0.0198,0.2219,1315.4363,0.178274,-424.241261,-424.23058,-424.229636,-424.277213,38.182,-1996.3715653071,-2008.333141865,-2020.1880418931,-1856.049885254
gdb_77582,CC12OC1C1(CO1)C2O,2.92379,1.43043,1.22806,3.3135,68.64,-0.2441,0.0642,0.3083,1066.3291,0.133676,-458.897076,-458.888695,-458.887751,-458.929885,31.735,-1644.4017672071,-1654.25177598,-1663.734691988,-1528.5937262391
gdb_36470,C#CCC1NCC1C#N,2.98139,1.07107,0.85747,4.5365,79.02,-0.2464,0.0183,0.2647,1324.3306,0.135746,-380.825572,-380.81669,-380.815746,-380.859796,32.297,-1712.0089593581,-1721.5452136311,-1731.028129639,-1597.2407008031
gdb_9083,NC(COC=O)C#N,6.33168,0.9727,0.8821,1.6882,60.15,-0.2843,0.0006,0.2849,1207.3572,0.106553,-415.878646,-415.870201,-415.869257,-415.912263,28.785,-1376.15233736,-1383.295272307,-1390.999827809,-1282.989213675
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_27769,CC1=CC(=N)OC(N)=C1,2.05871,1.73891,0.94887,4.7048,84.92,-0.1865,-0.0195,0.167,1208.2436,0.136455,-418.058215,-418.049714,-418.04877,-418.09108,32.652,-1721.3186828821,-1731.093390575,-1740.576306583,-1605.441615924
gdb_124154,CC#Cc1ncn(n1)C,6.22362,0.7714,0.69229,2.3953,86.05,-0.2274,-0.0072,0.2202,1620.8019,0.124593,-396.936606,-396.927496,-396.926551,-396.973063,30.704,-1633.07962232,-1641.5836242881,-1650.472916782,-1526.0899653291
gdb_71190,CC12CC3C(C13)C2C=O,2.49453,1.68984,1.37592,2.5883,78.67,-0.2374,-0.0204,0.2169,1018.1876,0.158455,-385.851895,-385.843859,-385.842915,-385.884445,31.254,-1889.0593686901,-1900.9042285741,-1911.573136592,-1760.2298884631
gdb_77008,CC1C(CC#N)C1(C)C,2.6902,0.98311,0.90646,4.1932,87.15,-0.2717,0.0396,0.3113,1426.2861,0.192197,-367.228841,-367.218269,-367.217325,-367.264513,38.57,-2112.982817795,-2125.9019730871,-2138.34986912,-1966.0038947611
gdb_27943,c1c(c([nH]c1O)O)C=O,2.5879,1.31925,0.87381,3.841,69.29,-0.1932,-0.0196,0.1735,1212.1934,0.100392,-473.867654,-473.859314,-473.85837,-473.900429,30.862,-1477.6776459791,-1484.88709688,-1492.591024873,-1381.596605444
gdb_102865,C(C=O)C(CC=O)CO,3.07611,0.85187,0.70655,4.9485,73.38,-0.2558,-0.0479,0.2079,1547.3282,0.155746,-460.175471,-460.165336,-460.164392,-460.211972,35.015,-1818.7545153481,-1829.280978823,-1839.949886841,-1691.892275836
gdb_58062,CC(C)C(C)(C#C)C#C,1.77328,1.43437,1.25265,0.5809,89.92,-0.2601,0.0332,0.2933,1220.9851,0.177716,-349.892056,-349.881118,-349.880173,-349.927041,41.259,-2050.5939904881,-2062.3955522511,-2074.24982477,-1910.177556576
gdb_8241,CC(C)OC1COC1,4.56979,1.06954,1.0214,2.3339,71.77,-0.2447,0.0686,0.3132,1242.5061,0.175129,-386.114123,-386.104983,-386.104039,-386.148929,32.387,-1820.4393770131,-1832.478764687,-1843.741296219,-1688.525690051
gdb_919,N=C1OC=NC=N1,6.13696,3.00966,2.01934,3.1519,51.37,-0.2666,-0.0812,0.1854,572.3677,0.068918,-355.516778,-355.511553,-355.510609,-355.54606,18.636,-1041.339262829,-1046.947938271,-1052.281137262,-974.587365445
gdb_8860,CCC(O)C(=O)C#N,2.99481,1.48739,1.05929,1.8794,63.85,-0.2927,-0.1013,0.1914,1078.1764,0.116284,-399.820311,-399.811421,-399.810477,-399.854304,30.606,-1488.1507711891,-1495.903644884,-1504.201196391,-1388.846216921
gdb_18660,O=C1CN=CN2CC12,3.37874,2.41273,1.56744,2.2501,62.68,-0.2342,-0.0362,0.198,778.1274,0.10857,-378.711933,-378.70547,-378.704526,-378.743081,24.128,-1408.214282206,-1416.6015675,-1424.306123002,-1313.757862472
gdb_60102,CC(C)CC12CC1CO2,3.43178,0.96524,0.89924,1.4285,86.28,-0.2288,0.0765,0.3053,1443.418,0.204495,-388.2582,-388.248546,-388.247602,-388.293131,36.577,-2143.3341731071,-2157.7179344051,-2170.758826443,-1989.2568682651
gdb_92324,CC1CC2OCC(C)=C12,2.24333,1.69277,1.05992,1.7739,86.66,-0.2187,0.0163,0.2351,1191.3145,0.182271,-387.074042,-387.065185,-387.064241,-387.107347,33.736,-2028.1159905991,-2041.222771082,-2053.07767111,-1886.389317895
gdb_103726,OCC1(O)CC1(O)C#C,3.05309,1.15835,0.98184,1.6295,72.22,-0.2414,0.0323,0.2737,1217.6591,0.131515,-458.893128,-458.883144,-458.8822,-458.927499,37.163,-1641.9243616751,-1650.768473521,-1660.251389529,-1527.0964897651
gdb_88454,OC1CC1C1(O)CC1O,2.90934,1.17803,1.02905,3.695,72.38,-0.2186,0.0568,0.2754,1216.0505,0.15668,-460.109961,-460.100495,-460.099551,-460.144095,36.104,-1777.6464007581,-1788.592667754,-1799.261575772,-1649.2988474431
gdb_131221,c1c2c(cno2)[nH]c1O,5.42602,1.26496,1.02581,4.9127,67.27,-0.2005,0.0002,0.2007,1047.1295,0.091336,-452.742578,-452.735695,-452.73475,-452.77367,26.488,-1387.263011714,-1394.4981904841,-1401.6084949631,-1296.759271171
gdb_29830,Cc1nc(cn1C)C=O,3.65764,1.10058,0.85508,7.4511,80.61,-0.2342,-0.0288,0.2054,1318.7877,0.135574,-418.067273,-418.05822,-418.057275,-418.101948,31.534,-1727.002659404,-1736.430982129,-1745.913270628,-1612.261383736
gdb_85023,CC1OC(=N)C(O)C1=O,2.35855,1.6644,1.0575,3.1704,66.82,-0.2555,-0.0458,0.2096,1103.5152,0.122847,-475.051586,-475.042972,-475.042028,-475.085112,31.532,-1592.754011453,-1601.5686303761,-1610.4585503791,-1483.773268405
gdb_47115,O=C1OCC2OCOC12,2.69316,1.88846,1.32696,3.5755,59.78,-0.2623,-0.0107,0.2516,927.0159,0.114662,-494.932534,-494.925563,-494.924619,-494.964797,25.576,-1530.3187484801,-1539.275811946,-1547.572735944,-1427.2830256981
gdb_44150,O=C1NC2C(C3CO3)C12,3.42778,1.14146,1.04211,2.5919,69.5,-0.2517,0.0008,0.2525,1162.3387,0.124599,-437.845071,-437.837527,-437.836583,-437.877907,28.401,-1599.8398430811,-1609.326524143,-1618.216444146,-1490.682142495
gdb_39604,C1COC2OC=NC2C1,3.30872,1.57512,1.13275,2.0186,71.07,-0.2454,0.0091,0.2545,1050.3569,0.1514,-439.094944,-439.088145,-439.0872,-439.126005,27.45,-1756.2947795241,-1768.026060279,-1778.101344783,-1632.652288691
gdb_121210,CCCC1COC1C=O,2.6902,0.92942,0.77906,3.8073,79.29,-0.242,-0.0277,0.2142,1541.7705,0.180544,-424.215132,-424.205181,-424.204237,-424.251397,34.826,-1979.9753826461,-1992.395040774,-2004.249940802,-1839.8501129101
gdb_57376,CC(C)(O)C1(CN1)C=O,1.93903,1.73012,1.24153,2.6827,75.37,-0.2485,-0.0255,0.223,1107.6792,0.168011,-440.275353,-440.265432,-440.264488,-440.309309,37.434,-1869.1604307911,-1880.709733936,-1891.971637959,-1733.963616741
gdb_101304,CCC(C)N1CC1C=O,2.92548,0.98343,0.81297,2.9525,85.31,-0.2381,-0.0284,0.2097,1475.7751,0.191553,-404.332978,-404.322711,-404.321767,-404.368465,37.431,-2041.6538697651,-2054.7637877931,-2067.211683826,-1894.3028338941
gdb_1770,CN1CC1(C)C#N,4.59326,1.99653,1.77874,4.8527,62.57,-0.2531,0.0254,0.2784,765.3034,0.123825,-304.682331,-304.674697,-304.673753,-304.71368,27.271,-1429.820044585,-1438.361069584,-1446.6592486,-1331.501934465
gdb_48113,O=CC(=O)C1CC2NC12,3.10949,1.32216,1.03349,2.6509,69.14,-0.2339,-0.0901,0.1437,1126.8931,0.123136,-437.84674,-437.838589,-437.837645,-437.880435,29.471,-1600.8871556021,-1609.9929387011,-1618.882858704,-1492.268485247
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_28120,Cc1nc2c(o1)nc[nH]2,5.39325,1.34318,1.08261,2.3224,71.02,-0.2094,-0.0061,0.2032,1047.4933,0.103893,-432.913562,-432.906649,-432.905705,-432.945006,25.955,-1482.2860720751,-1490.3909783191,-1498.094906312,-1385.265650567
gdb_69612,CC12CC1C1(OC21)C#N,3.63253,1.19369,1.1581,4.579,74.46,-0.252,-0.0112,0.2408,1112.0241,0.122981,-400.684758,-400.676927,-400.675983,-400.716916,30.209,-1635.9178455271,-1645.225059015,-1654.114979018,-1526.5907175111
gdb_63353,CC1(CC(=O)OC=N1)C,2.75545,1.44177,1.20107,2.3598,72.86,-0.2756,-0.027,0.2485,1088.2206,0.14702,-439.143753,-439.135277,-439.134333,-439.176607,32.316,-1786.9228663051,-1797.601814467,-1807.6777264801,-1664.405499109
gdb_22425,CC12CC1(C)C(C2)=NO,2.71107,1.23762,1.00881,1.385,84.99,-0.2233,0.0213,0.2446,1259.8026,0.168785,-403.09304,-403.083525,-403.082581,-403.126871,36.036,-1891.4332352371,-1903.2379345451,-1914.499838568,-1756.4140062341
gdb_85804,CN1CC(O)(C#N)C1=N,2.6014,1.24758,1.18091,5.5882,72.83,-0.2463,-0.0049,0.2413,1137.8216,0.122983,-434.060022,-434.050648,-434.049704,-434.094531,32.822,-1573.848420301,-1582.186132384,-1591.076052387,-1465.380352106
gdb_70113,CC12OC1C=CC2C#N,2.44637,1.70502,1.24754,5.071,73.03,-0.2695,-0.0241,0.2455,1021.7212,0.124046,-400.752455,-400.744572,-400.743628,-400.78484,29.819,-1678.3983223001,-1687.67290532,-1696.562825323,-1569.213638827
gdb_96582,CC1CCCCCOC1,2.09862,1.40886,0.97728,1.2059,88.51,-0.2396,0.0794,0.3189,1339.5036,0.23122,-389.494215,-389.484911,-389.483966,-389.527856,36.7,-2291.0930898281,-2307.4735847641,-2321.699841303,-2122.8353366041
gdb_85244,CC1OC(=O)C2(C)OC12,2.73363,1.6302,1.1657,4.1919,68.48,-0.2598,-0.0075,0.2523,1068.8238,0.13474,-458.997787,-458.989438,-458.988494,-459.030535,31.159,-1707.5988261061,-1717.4689151671,-1726.9518311751,-1591.752507089
gdb_67966,CC12CCOC1C(=O)O2,2.27825,1.88542,1.33234,4.2748,67.27,-0.2539,-0.003,0.2509,994.8863,0.136504,-459.000118,-458.992465,-458.991521,-459.032184,29.374,-1709.0615495851,-1719.36838491,-1728.851300918,-1592.78726943
gdb_111785,CCC1C2CCC1C2C,2.35283,1.324,1.08651,0.0844,92.28,-0.2792,0.0878,0.3671,1303.3309,0.231002,-352.356665,-352.3476,-352.346656,-352.390145,36.127,-2341.4550796411,-2357.9861767371,-2372.213060785,-2173.3523211401
gdb_18404,C1C2COCCOC12,3.28784,2.21061,1.49394,0.4307,67.69,-0.2352,0.0865,0.3217,861.8279,0.156023,-384.915195,-384.908453,-384.907509,-384.94581,27.005,-1695.952886575,-1707.719935343,-1717.796474865,-1574.780271166
gdb_65456,OC1(CC1NC=O)C#N,3.25494,0.94256,0.8578,5.1662,69.91,-0.261,-0.0033,0.2577,1332.084,0.111236,-453.95548,-453.946535,-453.94559,-453.990043,31.923,-1520.5183129181,-1528.236673618,-1536.532970107,-1418.8216943421
gdb_12342,CC1OC=NCC1=O,2.86512,2.32572,1.50927,1.7271,61.54,-0.2383,-0.0353,0.203,836.3289,0.118781,-399.826916,-399.819373,-399.818429,-399.860135,26.721,-1492.295468134,-1500.893596452,-1509.191147959,-1392.5052219
gdb_93589,CC1CC=C(CO1)C#C,4.69245,0.96882,0.83028,1.1398,88.17,-0.2301,-0.017,0.2131,1388.6829,0.158447,-385.875492,-385.866643,-385.865699,-385.908775,33.848,-1903.8666985631,-1915.2013936301,-1925.870301648,-1775.4971824331
gdb_129958,c1c(c(no1)NC=N)N,3.1933,1.38133,0.99751,2.79,71.75,-0.2019,-0.0112,0.1907,1120.3295,0.115084,-450.115233,-450.107485,-450.106541,-450.147641,29.459,-1459.889648356,-1468.35850982,-1476.655433818,-1356.480557719
gdb_79466,CC1C2C3CC2C1(C)C3,2.39191,1.7984,1.42571,0.1423,88.91,-0.2643,0.0896,0.3539,1062.9224,0.207607,-351.136182,-351.128166,-351.127221,-351.167998,33.391,-2203.4426327081,-2218.8548812571,-2231.895145786,-2047.6666610031
gdb_35048,N#CC1C2CCN=CN12,2.40127,1.71634,1.58623,3.8104,72.99,-0.2513,-0.0238,0.2275,934.5412,0.126687,-396.917043,-396.909644,-396.9087,-396.949018,27.934,-1620.803663753,-1630.3813336201,-1639.271253623,-1511.0015114241
gdb_44268,O=C1OC2C1CNC2=O,3.25051,1.50164,1.19646,4.765,61.41,-0.2607,-0.0114,0.2492,986.2709,0.10326,-473.883568,-473.876608,-473.875664,-473.915439,25.87,-1487.6638242051,-1495.7392375261,-1503.443165519,-1391.0155155341
gdb_128590,COc1cnn(c1)C=O,6.8073,0.87935,0.78264,4.4089,73.58,-0.2318,-0.0475,0.1843,1381.8016,0.112853,-453.960309,-453.95222,-453.951276,-453.993505,28.743,-1523.548553879,-1531.8040622831,-1540.1009862811,-1420.9941305001
gdb_57121,CC(C#CC#C)C(N)=O,3.72838,0.77498,0.65862,2.6707,88.5,-0.2417,-0.0245,0.2172,1625.2755,0.121627,-400.735572,-400.725559,-400.724615,-400.771441,35.776,-1667.8040878531,-1675.7420767031,-1684.631996706,-1560.8056457361
gdb_27884,Cc1cc(cc(c1)O)N,1.81304,1.78149,0.90437,1.2418,84.96,-0.1943,0.0168,0.211,1265.5627,0.148421,-402.026769,-402.017971,-402.017027,-402.060504,33.906,-1850.1902062121,-1860.667723985,-1870.743635998,-1728.481698117
gdb_615,CC1NC1CO,7.16614,2.26831,2.01306,2.3104,53.26,-0.2467,0.072,0.3186,656.974,0.131723,-287.660591,-287.653782,-287.652837,-287.691203,24.284,-1331.954368454,-1341.012460869,-1349.310639885,-1235.667504967
gdb_105346,CCC1(CC2CC12)C=O,2.06538,1.56549,1.13175,2.4264,82.28,-0.2449,-0.019,0.2259,1187.4324,0.181388,-387.072137,-387.06301,-387.062066,-387.106226,34.453,-2026.9205859541,-2039.8579390071,-2051.712839035,-1885.6858803061
gdb_103313,CCC1(C)C2CC1C2=O,3.09008,1.27641,1.10258,3.1631,82.73,-0.237,0.0151,0.2521,1191.2173,0.181678,-387.060565,-387.051599,-387.050655,-387.094064,34.71,-2019.6590518061,-2032.6974338081,-2044.552333836,-1878.0541158481
gdb_4515,c1(c(nc(o1)O)O)N,3.60969,1.90593,1.25591,0.9919,53.16,-0.2007,0.0316,0.2323,874.4932,0.084609,-451.82475,-451.817659,-451.816715,-451.855711,26.673,-1205.998879447,-1212.213728583,-1218.732292075,-1124.284029958
gdb_82351,OC1C2CC2OC1C#C,2.37975,1.69622,1.36086,0.9691,72.17,-0.2422,0.0254,0.2676,998.9064,0.135344,-421.766519,-421.758448,-421.757504,-421.798884,31.583,-1699.1519274571,-1709.1970915291,-1718.680007537,-1583.321296165
gdb_21063,Cn1ncc(n1)C#N,6.86383,1.37477,1.15377,4.7328,64.38,-0.2799,-0.045,0.2349,956.2069,0.085874,-373.722055,-373.715124,-373.71418,-373.75444,23.524,-1254.033438379,-1260.349316464,-1266.867879956,-1173.364018884
gdb_19144,O=CC1(CN1)C1CO1,3.87041,1.63812,1.33477,2.9424,61.8,-0.2616,-0.0419,0.2196,912.9,0.118036,-399.752589,-399.745053,-399.744109,-399.784912,26.939,-1445.654606691,-1454.257127572,-1462.554679079,-1345.302112393
gdb_20125,C1CC1C(C2CC2)O,4.30223,1.24837,1.10556,1.5444,75.11,-0.2634,0.073,0.3364,1145.1188,0.176637,-348.973252,-348.964624,-348.963679,-349.006702,32.309,-1868.717409437,-1881.0787092281,-1892.340613251,-1736.2088439431
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_49292,C1C=C(CN=CO1)C=O,3.41228,1.19278,0.90546,3.6718,75.03,-0.2461,-0.0631,0.1829,1216.8649,0.124394,-437.894199,-437.886019,-437.885075,-437.927991,29.108,-1630.6681052331,-1639.7556905711,-1648.645610574,-1522.1103032511
gdb_77437,CC12NC(=O)C1(N)C2O,2.41379,1.52491,1.23728,2.1545,69.91,-0.2273,0.0103,0.2376,1061.825,0.135573,-455.133711,-455.124975,-455.124031,-455.16655,33.328,-1632.0172495831,-1641.643865152,-1651.12678116,-1515.867843719
gdb_60923,CC(C=O)C1C(C)N1C,2.19465,1.25631,0.95702,2.7103,83.19,-0.2209,-0.0227,0.1982,1334.1179,0.190907,-404.326848,-404.316017,-404.315073,-404.363373,38.31,-2037.8072395951,-2050.563242547,-2063.01113858,-1891.1075580661
gdb_81426,CC12OC1C1CC2C1O,2.4025,1.94706,1.47758,0.5199,73.37,-0.254,0.0636,0.3176,960.5246,0.160159,-422.983923,-422.976425,-422.975481,-423.015274,31.029,-1835.2322741791,-1847.4141063961,-1858.083014414,-1705.3943869891
gdb_65215,OC1(CC1)C1OC2CC12,3.15519,1.34661,1.21292,2.171,74.08,-0.2381,0.0614,0.2995,1094.5608,0.158395,-422.957558,-422.949376,-422.948432,-422.990282,32.312,-1818.6879993941,-1830.4406154551,-1841.109523473,-1689.7116820611
gdb_15966,N#CC1NCC11CO1,3.1877,1.92646,1.36646,3.7364,62.03,-0.2628,0.0048,0.2676,876.954,0.107537,-378.67762,-378.670543,-378.669598,-378.709194,25.854,-1386.682565889,-1394.684560657,-1402.38848865,-1292.493464989
gdb_66105,CC1(NCC2NC12)C#N,2.62949,1.50569,1.33824,2.8402,75.76,-0.2351,0.029,0.264,1036.9488,0.14926,-398.117591,-398.109427,-398.108483,-398.150015,31.584,-1746.306718771,-1757.181449741,-1767.257361754,-1623.415356211
gdb_86681,CC1OC(C=O)C11CO1,2.148,1.57061,1.2039,2.2602,69.23,-0.2516,-0.036,0.2156,1089.8227,0.132792,-458.924092,-458.915296,-458.914352,-458.95832,31.488,-1661.3545503511,-1670.944142889,-1680.427058897,-1546.436944654
gdb_69877,CC12OC1C1NC21C#N,2.76175,1.66091,1.19504,3.0884,71.0,-0.2471,-0.0044,0.2427,1008.0304,0.111276,-416.722943,-416.715193,-416.714249,-416.75507,29.528,-1511.275105348,-1519.743966812,-1528.04089081,-1408.30589852
gdb_67969,CC12COCC1C(=O)O2,2.29701,1.87471,1.32469,4.5428,67.43,-0.267,0.007,0.274,995.5203,0.136584,-459.001897,-458.994287,-458.993343,-459.033896,29.184,-1710.1778880961,-1720.5117063081,-1729.994622316,-1593.8615648381
gdb_92909,CC1OC=NC(C)C1O,2.59378,1.51294,1.14468,1.4629,75.77,-0.2481,0.0155,0.2636,1138.4919,0.17077,-440.306528,-440.297335,-440.296391,-440.340239,34.57,-1888.7230238661,-1900.729153563,-1911.991057586,-1753.372470111
gdb_12660,OC1COC(=N)C1=O,3.49649,2.03931,1.33576,2.7723,56.63,-0.27,-0.0827,0.1873,847.633,0.09559,-435.752156,-435.745112,-435.744168,-435.783623,25.619,-1309.0496624451,-1316.183184757,-1323.294744254,-1221.274958543
gdb_61012,CC(C=O)C1CC2NC12,3.28731,1.0888,0.91433,3.6258,79.31,-0.2374,-0.015,0.2224,1305.8747,0.17006,-403.112063,-403.103067,-403.102122,-403.146405,33.257,-1903.370338944,-1915.500715423,-1926.761991937,-1768.67176704
gdb_111603,OCC1C2CC3OC2C13,3.89788,1.1913,1.14407,0.4592,73.57,-0.2433,0.064,0.3073,1121.2194,0.161295,-422.970531,-422.963213,-422.962269,-423.002519,29.35,-1826.8286736511,-1839.123457488,-1849.792365506,-1697.3905096941
gdb_4910,CCc1c[nH]c(n1)O,6.41924,1.24062,1.05317,1.8119,66.51,-0.1979,0.0571,0.255,1094.4759,0.131711,-379.973818,-379.966032,-379.965088,-380.006081,28.954,-1572.206856757,-1581.541053132,-1590.431600644,-1465.079147786
gdb_98895,CNC(=O)C1OCCO1,3.11432,1.15472,0.99829,4.492,69.26,-0.2343,0.0242,0.2585,1246.0141,0.147902,-476.246647,-476.237486,-476.236542,-476.282355,31.682,-1714.813924588,-1725.062401576,-1735.138313589,-1593.831444406
gdb_125210,Cc1c2c(n[nH]1)nno2,3.52814,1.65164,1.13297,5.2762,68.29,-0.2424,-0.0646,0.1778,982.6256,0.090346,-448.890344,-448.883126,-448.882182,-448.922986,26.128,-1319.112396769,-1326.136732515,-1333.247664503,-1229.22110501
gdb_90832,CC1CC2C3C4OC13C24,3.0013,1.8883,1.43685,2.0409,77.89,-0.228,0.0747,0.3027,950.7858,0.160295,-385.785577,-385.778692,-385.777748,-385.816474,28.87,-1847.4442268281,-1860.0113495711,-1870.680257589,-1717.5774742241
gdb_61614,CC(OC1CC1O)C#N,2.51652,1.23683,0.95485,4.3447,72.88,-0.2432,0.0086,0.2518,1265.7627,0.144691,-439.061504,-439.051698,-439.050754,-439.097019,34.949,-1735.3108785641,-1745.155239756,-1755.231151769,-1614.463312817
gdb_2616,C(CC#N)CC#N,12.29481,0.94972,0.89624,3.8228,58.96,-0.331,0.0031,0.3341,1162.5027,0.101944,-303.533472,-303.526024,-303.52508,-303.565675,24.897,-1336.752302268,-1343.632938453,-1350.745125459,-1252.341046606
gdb_80849,CC1=CC2OC1(C)C2O,2.06395,1.71016,1.54979,2.0202,75.87,-0.2368,-0.002,0.2349,1025.0129,0.15784,-422.994733,-422.986172,-422.985228,-423.027306,33.536,-1842.0156464691,-1853.530436619,-1864.199344637,-1712.944575277
gdb_24501,c1cncc2c1[nH]cn2,4.08452,1.68958,1.19519,5.0913,75.98,-0.236,-0.0254,0.2107,942.7932,0.106664,-395.820391,-395.814516,-395.813572,-395.850472,23.798,-1560.496283799,-1569.2531718941,-1576.957099887,-1462.876591196
gdb_87925,CC1NC11COC(=N)C1,3.50162,1.09425,1.0217,2.2744,77.49,-0.2541,0.0268,0.281,1244.7125,0.160341,-419.206801,-419.198367,-419.197423,-419.2401,32.026,-1814.215115242,-1825.8089715261,-1836.477879544,-1685.239425418
gdb_76306,CC1C(O)C(C#C)C1O,1.81203,1.78543,1.27041,0.8866,76.12,-0.2551,0.0277,0.2828,1091.4968,0.157137,-422.979447,-422.96986,-422.968915,-423.013329,36.383,-1832.4235438951,-1843.294509811,-1853.96279032,-1704.173881984
gdb_69279,OC12CC1C(=O)CNC2,2.5795,1.53048,1.15658,2.974,72.49,-0.2149,-0.0133,0.2017,1079.6876,0.14842,-439.080854,-439.072537,-439.071593,-439.113881,31.804,-1747.4531777141,-1758.231899807,-1768.30781182,-1625.0443695751
gdb_64114,CC1(C=C(CO1)C#N)C,3.627,1.0149,0.96294,3.6098,82.09,-0.2552,-0.0494,0.2058,1288.2642,0.14633,-401.980739,-401.971654,-401.97071,-402.014765,33.35,-1821.3059669421,-1831.603389632,-1841.679301645,-1699.780063966
gdb_70125,CC12CC=CC=CC1O2,2.63923,1.67107,1.21056,1.8118,82.49,-0.2298,-0.0306,0.1992,1068.8276,0.159985,-385.889042,-385.881127,-385.880182,-385.921017,31.554,-1912.3694455131,-1924.2902339861,-1934.958514495,-1783.1791476111
gdb_93481,OC1CNC(=O)NC1=N,2.52589,1.55605,1.12742,1.9111,68.18,-0.2579,-0.0058,0.252,1068.1083,0.127092,-471.261374,-471.253275,-471.252331,-471.294391,30.4,-1563.522759706,-1572.659918255,-1581.549838258,-1453.8624244111
gdb_75535,CC1=NCCOC(=O)N1,2.34652,1.64964,1.01828,2.7752,72.05,-0.2523,-0.0057,0.2466,1143.0752,0.137521,-455.200585,-455.192353,-455.191408,-455.233747,30.41,-1673.9812864491,-1683.924166554,-1693.406455053,-1558.034565992
gdb_87433,CC1CC11C2C3CN2C13,4.20988,1.23161,1.12253,1.7651,84.75,-0.2235,0.0835,0.307,1161.5704,0.171119,-365.891818,-365.884143,-365.883199,-365.92377,30.865,-1901.8404720021,-1914.8004153791,-1926.062319402,-1765.8981772601
gdb_106605,CCC12CC(OC1)C2=O,2.53262,1.52258,1.28271,2.6438,74.82,-0.2248,-0.0187,0.2061,1078.1423,0.159267,-423.01747,-423.009175,-423.00823,-423.050399,31.659,-1856.2833186021,-1867.9650261461,-1878.6333066551,-1727.4356406141
gdb_33248,c1c[nH]cc1CCCO,5.32009,0.63984,0.61274,1.8443,82.3,-0.1997,0.0509,0.2506,1822.6656,0.171915,-403.18019,-403.170804,-403.16986,-403.215658,34.193,-1946.120644587,-1958.006292556,-1969.268196579,-1812.1286478171
gdb_39378,C1C2CCC=CCOC12,2.35604,1.74385,1.1975,1.5869,83.28,-0.2366,0.0062,0.2428,1099.2278,0.184463,-387.065302,-387.057175,-387.056231,-387.097892,32.181,-2022.631561939,-2036.1964239921,-2048.05132402,-1880.4562203001
gdb_10821,OC1COC(=N)C=C1,5.02452,1.54757,1.22917,3.1972,66.34,-0.2536,-0.037,0.2166,935.6733,0.120019,-399.810565,-399.803355,-399.802411,-399.842026,26.981,-1482.0350684751,-1490.84215729,-1499.139708797,-1381.141661419
gdb_55830,[O-]C(=O)CC1C2C[NH2+]C12,3.09085,1.28996,1.11221,6.6906,71.38,-0.2352,0.0349,0.2702,1123.1165,0.149239,-439.067347,-439.059584,-439.05864,-439.100314,29.646,-1738.9774136511,-1750.10377573,-1760.179687743,-1616.5309549721
gdb_89598,CC1OC2(CC#C)CC12,4.76126,0.96414,0.89145,1.2564,80.93,-0.2334,0.0491,0.2824,1346.2258,0.156949,-385.820684,-385.811687,-385.810742,-385.854435,34.247,-1869.4741852911,-1880.716009026,-1891.384289535,-1741.398343373
gdb_115997,COC1CNC=C1C=O,2.18115,1.58592,0.97904,4.9734,80.14,-0.2135,-0.0288,0.1847,1194.8679,0.147348,-439.097443,-439.088282,-439.087338,-439.132207,32.417,-1757.862924515,-1768.112029012,-1778.187941025,-1636.544099509
gdb_116363,CCC1CCCN=CO1,3.06201,1.1458,0.8855,2.2786,84.37,-0.2385,0.0207,0.2591,1373.8181,0.19527,-404.367066,-404.357853,-404.356908,-404.401453,34.459,-2063.0443965571,-2076.8157090711,-2089.262977595,-1915.0031007861
gdb_67669,CC12C3C(CCN13)C2=O,2.53692,1.90848,1.3854,2.3558,75.71,-0.2268,-0.0067,0.2201,980.1084,0.148651,-401.94262,-401.934994,-401.93405,-401.974579,29.614,-1797.385951371,-1808.5989096921,-1818.674821705,-1674.5629872921
gdb_79196,CC12C(O)C1C1CC2O1,2.34592,1.94186,1.39998,2.1113,74.3,-0.2375,0.0707,0.3082,986.3063,0.160015,-422.963936,-422.956251,-422.955307,-422.99554,31.226,-1822.6902517961,-1834.75473983,-1845.423647848,-1693.011124383
gdb_22432,ON=C1CC23CC(O2)C13,4.81041,1.15347,1.09777,1.9741,74.96,-0.2415,-0.0003,0.2413,1107.6328,0.12294,-437.705426,-437.698158,-437.697214,-437.737011,29.044,-1512.211348776,-1521.871222322,-1530.761142325,-1402.268634431
gdb_43213,O=C1C2[NH2+]CC2[C-]1C#N,2.63305,1.45635,1.06007,11.875,79.08,-0.1855,-0.0203,0.1653,1099.7067,0.114811,-416.754086,-416.746547,-416.745603,-416.786714,27.942,-1530.817618135,-1539.4188839981,-1547.715807996,-1428.162793316
gdb_93176,CC1CCC(=O)C(=O)N1,2.74426,1.36952,0.95865,6.1852,74.04,-0.2377,-0.0582,0.1795,1211.9119,0.148415,-439.147835,-439.139339,-439.138395,-439.181315,31.901,-1789.4843580431,-1800.1507560251,-1810.2266680381,-1667.359811481
gdb_32341,CCc1coc(=O)cn1,4.61685,1.02257,0.88844,3.4967,76.23,-0.2469,-0.0812,0.1656,1292.0846,0.124458,-437.936587,-437.928551,-437.927607,-437.969735,29.537,-1657.266956725,-1666.4449033591,-1675.3348233621,-1548.305038947
gdb_106916,OCC12OC1C(=O)C=C2,4.3451,1.1353,1.00424,2.2231,67.03,-0.249,-0.075,0.1739,1143.2102,0.112007,-457.753802,-457.746007,-457.745063,-457.786424,29.132,-1554.8386626551,-1563.2792862141,-1571.5762102121,-1452.2842392761
gdb_22351,CC1NC(=O)CC1=NO,2.38121,1.3602,0.91057,3.4263,72.72,-0.246,-0.0092,0.2368,1239.5063,0.135468,-455.156701,-455.147869,-455.146924,-455.190796,32.615,-1646.4436814931,-1656.010056198,-1665.492344697,-1531.082426933
gdb_108460,OCC12OCC1NC2=N,2.39825,1.73425,1.25723,5.3311,70.58,-0.2435,0.0106,0.2541,1023.9475,0.136513,-455.100531,-455.092464,-455.09152,-455.13307,30.708,-1611.1965009631,-1621.242920053,-1630.725836061,-1494.858842399
gdb_16233,CC1CC=CC11CC1,2.81698,2.23751,1.44492,0.1854,80.77,-0.218,0.0294,0.2475,933.1967,0.178132,-311.873653,-311.866038,-311.865094,-311.905279,30.395,-1942.893993309,-1955.8915872261,-1967.154118758,-1809.4968750711
gdb_61349,CC(OC(=N)C#N)C#N,3.21864,0.93548,0.80619,4.0089,70.1,-0.317,-0.0739,0.243,1370.3953,0.099484,-432.884408,-432.875332,-432.874388,-432.919129,31.241,-1463.9916746891,-1470.7392789661,-1478.443206959,-1369.0276001741
gdb_31833,CNc1cnc(nc1)O,5.0759,1.02389,0.85871,3.9513,76.78,-0.2036,-0.0344,0.1692,1295.5391,0.126613,-434.12309,-434.115153,-434.114209,-434.155665,29.828,-1613.424157913,-1622.6636004291,-1631.553520432,-1503.742487312
gdb_82566,CC1C2CC3(COC3)C12,3.18219,1.30546,1.13093,2.0907,81.71,-0.2414,0.0725,0.3139,1161.2862,0.182946,-387.036791,-387.028423,-387.027479,-387.069944,32.346,-2004.7406528401,-2018.1542852241,-2030.009185252,-1862.9185987681
gdb_16572,C1CC2OC1CCO2,2.97685,2.58299,2.11623,2.1224,65.23,-0.2498,0.077,0.3268,750.2047,0.158073,-384.960439,-384.954366,-384.953422,-384.990312,25.156,-1724.3439037711,-1736.53075606,-1746.607295582,-1602.705676684
gdb_35106,N#CC1N=CNC11CC1,2.28855,1.8466,1.16702,5.449,73.44,-0.2366,0.0023,0.2389,1033.4433,0.12583,-396.93141,-396.923701,-396.922757,-396.964033,29.234,-1629.819085556,-1639.202227633,-1648.092147636,-1520.423559059
gdb_92714,CC1CC=C(C)C1C#C,2.00289,1.64079,1.05213,0.5395,90.21,-0.2343,0.0229,0.2573,1231.8396,0.181186,-349.946697,-349.937107,-349.936163,-349.980766,36.48,-2084.881709757,-2097.5291536521,-2109.38405368,-1943.8904776011
gdb_63345,CC1(O)CC(=N)OC1=O,2.60367,1.49732,1.19009,1.5804,66.33,-0.2783,-0.0224,0.2559,1058.9382,0.123224,-475.081162,-475.072722,-475.071777,-475.114289,31.578,-1611.3132176371,-1620.237023126,-1629.12631562,-1502.0820984981
gdb_44061,N=C1OC23CCC2C1C3,3.16944,1.6722,1.49219,3.2504,78.33,-0.2413,0.0291,0.2704,947.7796,0.149878,-401.875333,-401.868711,-401.867767,-401.905961,28.208,-1755.162753288,-1767.005730645,-1777.081642658,-1631.50457473
gdb_114828,CCC1CC2COC1C2,3.07531,1.24732,1.17849,1.5064,84.14,-0.2353,0.0803,0.3156,1205.751,0.208808,-388.311846,-388.303702,-388.302758,-388.344462,32.744,-2176.9975209211,-2192.3288208091,-2205.369712847,-2021.4675327441
gdb_126446,CCc1c(n[nH]n1)OC,2.12668,1.56499,0.96359,1.051,74.76,-0.2241,0.0072,0.2313,1239.7879,0.148384,-435.271996,-435.262812,-435.261868,-435.306624,32.401,-1706.521393153,-1716.755437434,-1726.831349447,-1584.757036757
gdb_83834,CC1C2CCOC(=N)C12,2.11676,1.82844,1.31492,3.2104,80.24,-0.2479,0.0213,0.2692,1063.8694,0.173178,-403.158969,-403.150782,-403.149838,-403.191747,31.889,-1932.8042760981,-1945.4423073581,-1956.704211381,-1797.1242801181
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_86176,CC1(C)CC(O)CC1O,2.22049,1.40937,1.15486,2.5887,80.82,-0.25,0.0687,0.3187,1205.0644,0.204796,-425.441336,-425.431331,-425.430387,-425.475343,38.943,-2121.577808568,-2135.7406866981,-2148.781578736,-1966.6646617381
gdb_41760,C1OC2CC=CC=CC12,2.48757,1.838,1.38782,1.4747,82.13,-0.2211,-0.0251,0.196,994.6986,0.162069,-385.881534,-385.87417,-385.873226,-385.913331,29.216,-1907.658107941,-1919.924653873,-1930.593561891,-1778.356113437
gdb_7320,CCN=C(C(=O)N)N,4.06482,1.23973,1.03238,1.8597,68.32,-0.2337,-0.0193,0.2144,1152.691,0.141793,-397.231362,-397.222097,-397.221153,-397.265572,33.241,-1584.871243395,-1594.165279194,-1603.648822711,-1471.971706642
gdb_13289,OCCCC1CCO1,6.57151,0.78573,0.74156,2.6328,72.08,-0.2419,0.0811,0.323,1538.2788,0.176441,-386.116827,-386.107671,-386.106727,-386.151829,31.912,-1822.1361613491,-1834.165508879,-1845.428040411,-1690.3454661511
gdb_16690,OC1C2CC1C(=O)O2,4.47302,1.77564,1.65923,4.2798,57.05,-0.2622,0.0095,0.2717,787.7978,0.108472,-419.682439,-419.676202,-419.675258,-419.712631,24.445,-1413.9057888361,-1422.434891164,-1430.139446666,-1318.9536369921
gdb_12516,CC1=CCOCCC1,3.2971,1.73287,1.23378,1.505,77.32,-0.2319,0.0174,0.2493,1029.8826,0.178351,-349.012205,-349.004247,-349.003303,-349.044516,30.485,-1893.160767514,-1905.9424983351,-1917.205029867,-1759.937469269
gdb_22103,CC(CC(C)=NO)C=O,3.54717,0.75462,0.70058,2.2931,80.09,-0.2458,-0.0244,0.2214,1632.0071,0.166441,-440.262886,-440.251822,-440.250878,-440.300879,37.996,-1861.337276088,-1872.1693364461,-1883.431240469,-1728.6737158711
gdb_39651,C1OCC1C1C2CC1O2,4.52249,0.95377,0.92545,1.8893,75.13,-0.2404,0.0728,0.3132,1304.2097,0.159886,-422.920235,-422.912525,-422.911581,-422.95379,29.026,-1795.2674809871,-1807.3162812961,-1817.985189314,-1666.8126236331
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_124450,CC(C)(C)c1n[nH]nn1,3.15388,1.25509,1.11986,1.9521,76.15,-0.2842,-0.0234,0.2609,1167.0418,0.159363,-415.390139,-415.381153,-415.380209,-415.424091,33.388,-1768.386250445,-1779.633094252,-1790.30200227,-1639.460133832
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_105683,CCC1(CC1)OCC=O,2.61349,0.91751,0.76347,2.868,79.7,-0.2549,-0.0272,0.2276,1550.2797,0.178582,-424.213354,-424.202945,-424.202001,-424.250177,36.804,-1978.8596716441,-1990.9919306501,-2002.846830678,-1839.0845519301
gdb_131224,c1c2cnoc2[nH]c1O,5.41474,1.26756,1.02712,4.355,65.83,-0.1971,0.0079,0.2051,1047.1126,0.091081,-452.73994,-452.732999,-452.732055,-452.771077,26.668,-1385.607642972,-1392.8064262201,-1399.9173582081,-1295.1321403341
gdb_5644,c1c2c(c[nH]1)C=CC2,5.07212,2.07083,1.48387,1.723,74.63,-0.1874,0.013,0.2005,806.8925,0.122616,-325.569873,-325.563952,-325.563008,-325.599488,24.344,-1604.350377773,-1613.967580707,-1622.265132214,-1502.8106364471
gdb_68982,CC12CCC1(CC#N)N2,3.27064,1.09239,0.95444,4.9679,80.69,-0.2356,0.0281,0.2637,1280.0894,0.159126,-382.050693,-382.041793,-382.040849,-382.084633,33.238,-1852.9317930331,-1864.2338576321,-1874.90276565,-1724.6143601501
gdb_98694,COC(=O)C1NC1(C)C,3.12892,1.0379,0.93575,1.6468,77.59,-0.2483,0.0079,0.2562,1362.1954,0.16882,-440.299443,-440.289293,-440.288349,-440.33476,36.323,-1884.2771226011,-1895.682726185,-1906.944630208,-1749.9343483
gdb_116197,COC1CCCC1(C)O,2.15431,1.47196,1.14078,0.3286,81.5,-0.2473,0.0726,0.3199,1222.7747,0.204506,-425.436299,-425.4261,-425.425156,-425.471357,38.083,-2118.4170457351,-2132.4581871191,-2145.499079157,-1964.1634108641
gdb_60156,CC(O)CC1CC(=O)O1,4.1445,0.76979,0.75811,3.9699,72.65,-0.2705,0.0153,0.2858,1560.3703,0.157569,-460.196556,-460.18713,-460.186186,-460.231524,34.27,-1831.9855426131,-1842.9569099691,-1853.625817987,-1704.161331804
gdb_39198,C1C2OCC3C=CC2C13,2.65441,2.15403,1.86417,1.2269,77.83,-0.2197,0.0155,0.2351,854.6673,0.163744,-385.878511,-385.872442,-385.871498,-385.908426,26.854,-1905.7611482341,-1918.840318321,-1929.509226339,-1775.278181792
gdb_88100,CC1CC11CCC=C1C,2.33514,1.44915,1.05785,0.2604,93.01,-0.2095,0.0356,0.245,1261.786,0.205865,-351.170614,-351.161255,-351.160311,-351.20438,36.25,-2225.049022596,-2239.6185265581,-2252.659418596,-2070.4966934411
gdb_52350,C#CC#CCOCC=O,8.74707,0.45213,0.43224,2.4516,85.55,-0.2535,-0.0346,0.2189,2332.6185,0.107617,-420.556763,-420.546711,-420.545767,-420.593632,33.429,-1567.870769567,-1574.8957328221,-1583.19265682,-1468.237400583
gdb_15934,O=CC12CCN1CC2,3.49293,1.92691,1.54182,2.9244,68.01,-0.2241,-0.032,0.1921,864.0262,0.142323,-363.823545,-363.816211,-363.815266,-363.855742,27.138,-1626.5133681441,-1637.0203788401,-1646.503294848,-1512.966869612
gdb_57248,CC(C)(C#N)C(=O)C=O,2.6317,1.29915,1.07483,3.6053,69.74,-0.2728,-0.1169,0.1559,1140.7545,0.120423,-437.915048,-437.905194,-437.90425,-437.949893,34.313,-1643.7510403741,-1651.788175646,-1660.678095649,-1535.854005369
gdb_20495,CC#Cc1ccn[nH]1,8.98389,1.00228,0.90679,2.8674,78.12,-0.2216,-0.0115,0.2102,1233.2611,0.10869,-341.589712,-341.582096,-341.581152,-341.623765,26.369,-1468.1953574801,-1475.859752406,-1483.564307908,-1375.817875063
gdb_120380,CCCC1N=COC1C,3.00976,0.9723,0.79787,1.6133,82.87,-0.2432,0.0248,0.268,1513.6781,0.194345,-404.377423,-404.367706,-404.366762,-404.413504,35.269,-2069.5435072701,-2082.9985552481,-2095.446451281,-1922.565211745
gdb_62980,CC1(N)C2OC2C1C#N,2.29035,1.61108,1.29384,4.7822,72.1,-0.2633,0.0209,0.2843,1038.3954,0.135172,-417.974734,-417.966181,-417.965237,-418.007593,32.411,-1668.9336040531,-1678.675681278,-1688.158597286,-1553.052772041
gdb_47757,N=C1OCCOC1C#C,2.03509,1.79338,1.31888,3.1988,71.94,-0.2658,0.0029,0.2688,1023.97,0.124263,-437.843476,-437.835224,-437.834279,-437.876921,30.425,-1598.838966226,-1607.881370916,-1616.77066341,-1490.063418621
gdb_30370,CN=C(c1ncco1)N,4.45464,1.09828,0.88708,1.4544,77.39,-0.2292,-0.0321,0.1971,1271.4332,0.125296,-434.102769,-434.094433,-434.093489,-434.135989,30.466,-1600.672547524,-1609.661613949,-1618.551533952,-1491.395620228
gdb_98769,COC(=O)C1CC2CN12,3.99717,1.05015,1.04538,0.8582,72.61,-0.2388,-0.0035,0.2353,1233.41,0.147607,-439.063799,-439.055213,-439.054268,-439.097973,31.013,-1736.7510117191,-1747.360933891,-1757.436218395,-1615.0619564031
gdb_108028,OCC12CC3C4C1C2N34,3.9539,1.40476,1.28588,3.0242,73.67,-0.222,0.0637,0.2857,1013.5703,0.149131,-401.881001,-401.873799,-401.872854,-401.91266,28.811,-1758.7194743001,-1770.1984964371,-1780.273780941,-1635.708257521
gdb_66180,C1C(CO1)(COC=O)O,3.35804,0.93114,0.85173,2.0954,65.89,-0.2626,-0.0086,0.254,1356.3321,0.133849,-496.088779,-496.079725,-496.078781,-496.123863,31.844,-1628.0212722711,-1637.448339978,-1646.931255986,-1513.384790606
gdb_6980,CC1(C)COCC1O,2.52294,2.17825,1.64759,1.5804,70.05,-0.2433,0.0696,0.3129,901.8043,0.176295,-386.146246,-386.137514,-386.13657,-386.178857,32.967,-1840.5968486201,-1852.8922599661,-1864.154791498,-1707.305779403
gdb_63161,CC1(O)C2COC=NC12,2.97397,1.42646,1.34427,1.004,72.24,-0.2281,0.0188,0.2469,1026.0238,0.148013,-439.077993,-439.069698,-439.068753,-439.11055,31.725,-1745.6578744651,-1756.450401756,-1766.52568626,-1622.9541370961
gdb_80736,CC1C2CC(OC12)C#N,4.14854,1.11098,1.08934,4.1495,75.44,-0.2626,0.0159,0.2786,1167.1647,0.14844,-401.948373,-401.940157,-401.939212,-401.981522,30.742,-1800.9960106481,-1811.8387386591,-1821.914023163,-1678.919782279
gdb_2969,CC(C#C)C1CC1,4.23496,1.93049,1.42276,0.6542,69.83,-0.2568,0.0558,0.3126,875.8543,0.146825,-272.539307,-272.531433,-272.530489,-272.571161,29.226,-1637.279540057,-1647.448323402,-1656.932494428,-1526.523574048
gdb_70102,CC12OC1C=CC21CO1,2.51802,1.93344,1.34447,0.5615,73.06,-0.2479,-0.0159,0.232,970.7563,0.134975,-421.79453,-421.786821,-421.785877,-421.826405,30.167,-1716.7290820561,-1727.0014043861,-1736.484320394,-1600.5909713541
gdb_81372,CC1C2CC1C(C)OC2,2.41194,1.56368,1.25888,1.3704,84.98,-0.2393,0.0866,0.3259,1142.8431,0.207142,-388.288564,-388.279851,-388.278907,-388.321768,34.354,-2162.3878563831,-2177.3621036501,-2190.402995688,-2007.2268434981
gdb_94167,CC1CCC1([NH3+])C([O-])=O,2.35538,1.26542,1.24966,4.9736,74.5,-0.2465,0.0165,0.263,1167.525,0.171171,-440.316242,-440.307021,-440.306077,-440.350222,34.941,-1894.8186462921,-1906.8072057371,-1918.06910976,-1759.636892458
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_37885,N1C2C3OC4OC3C2C14,3.09323,2.25295,2.19008,0.9842,64.37,-0.2269,0.0647,0.2916,738.9376,0.129576,-437.843556,-437.838556,-437.837612,-437.872681,22.563,-1598.889166946,-1609.972230904,-1618.862150907,-1487.402780461
gdb_23236,CC1C2OCC2C1=NO,2.84378,1.39474,1.09516,1.1163,75.36,-0.2452,-0.003,0.2422,1126.3597,0.146824,-439.006813,-438.99833,-438.997386,-439.040034,31.803,-1700.9917838451,-1711.6663394441,-1721.742251457,-1578.704712452
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_31174,CCc1c(cco1)C=O,2.38492,1.34538,0.90956,3.3238,78.71,-0.2364,-0.0417,0.1947,1266.9178,0.135681,-421.878945,-421.870403,-421.869459,-421.912916,30.797,-1769.7002542911,-1779.4498616241,-1788.932777632,-1654.8774024531
gdb_94143,NC1CNC1(C#N)C#N,1.95173,1.71361,1.1983,3.7724,71.53,-0.2677,-0.029,0.2387,1061.9844,0.113421,-412.972155,-412.963483,-412.962539,-413.005726,31.356,-1506.782768417,-1514.672439074,-1522.969363072,-1404.359494419
gdb_56265,NC(=O)CCCC1CO1,5.3708,0.55053,0.53586,3.8115,76.77,-0.245,0.0331,0.278,2044.9601,0.169197,-440.300936,-440.290528,-440.289584,-440.338535,35.841,-1885.213993538,-1896.4576998001,-1907.719603823,-1752.303194775
gdb_121417,OCCC1CCOCO1,4.23512,0.8021,0.70879,1.207,75.06,-0.2536,0.078,0.3317,1591.3053,0.18347,-461.361567,-461.352462,-461.351518,-461.395959,33.791,-1935.1888102981,-1948.1387135311,-1959.9936135591,-1793.632192533
gdb_107471,CCC12OC1CC2(C)O,2.16164,1.55676,1.26552,1.6452,78.22,-0.2459,0.0698,0.3157,1138.6565,0.179752,-424.199958,-424.190279,-424.189335,-424.234038,36.885,-1970.4535610801,-1983.043901656,-1994.898801684,-1828.957184179
gdb_126688,CCN(C)c1ncno1,3.12572,1.27477,0.98291,3.5186,75.4,-0.2223,0.0109,0.2332,1219.2636,0.148009,-435.272126,-435.263033,-435.262089,-435.307064,31.684,-1706.602969323,-1716.894116923,-1726.970028936,-1585.033140717
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_49283,O=CC1=CCCC2NC12,2.9623,1.38726,1.00838,3.6659,80.41,-0.2405,-0.0517,0.1888,1165.6179,0.149517,-401.951823,-401.944037,-401.943093,-401.984442,29.703,-1803.1609166981,-1814.273473579,-1824.349385592,-1680.752108559
gdb_44449,O=C1OC2C3CC1NC23,3.11274,1.83339,1.62872,3.8152,66.96,-0.2282,0.0109,0.239,861.0594,0.128609,-437.911256,-437.905168,-437.904224,-437.941597,25.261,-1641.3715262461,-1651.771860412,-1660.661780415,-1530.648190705
gdb_131448,c1nc2n(n1)c(no2)O,3.61972,1.83284,1.21674,2.6283,57.18,-0.2715,-0.0293,0.2422,886.8592,0.068717,-484.840334,-484.834369,-484.833425,-484.870754,22.637,-1151.39743883,-1157.430310356,-1163.355250334,-1073.226760173
gdb_98967,OCC(=O)OC(=N)C=O,5.15911,0.76234,0.70886,2.1205,61.39,-0.285,-0.1019,0.1831,1512.0429,0.097147,-510.982781,-510.973339,-510.972395,-511.018786,31.374,-1413.2450218591,-1419.762330333,-1427.466258326,-1318.934811722
gdb_94918,OC1CCN2C(C#C)C12,2.1549,1.71048,1.41029,2.1449,77.08,-0.2259,0.034,0.2599,1018.8267,0.147713,-401.885732,-401.877403,-401.876459,-401.918428,32.28,-1761.688219379,-1772.4600388731,-1782.535950886,-1639.327729433
gdb_3797,COc1ccn[nH]1,7.63907,2.11279,1.67281,3.1349,55.69,-0.2128,0.0403,0.2531,710.3081,0.103609,-340.638326,-340.631969,-340.631024,-340.668795,22.691,-1265.873278191,-1273.437899186,-1280.549458683,-1180.117898251
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_50788,C(=O)NC(=N)C#CC#N,7.34415,0.60911,0.56246,2.3312,80.52,-0.2732,-0.0995,0.1738,1770.5114,0.077031,-431.667812,-431.659078,-431.658134,-431.702768,29.272,-1328.418355239,-1333.603462106,-1340.121398089,-1246.972707111
gdb_102706,OCC(CO)COC=N,3.12097,0.7784,0.64654,4.7248,74.78,-0.2545,0.008,0.2625,1696.6413,0.16907,-477.402153,-477.39147,-477.390526,-477.439217,36.879,-1812.0527192281,-1823.123233006,-1834.385137029,-1678.550179478
gdb_101011,OCC(O)C1(O)COC1,2.84388,1.0607,1.00233,3.0937,66.98,-0.2547,0.0432,0.2979,1265.6619,0.157685,-497.261601,-497.252153,-497.251209,-497.295957,35.072,-1736.1260127551,-1747.082947404,-1757.751855422,-1607.661742766
gdb_51740,O=COC1CCC11CC1,2.88948,1.09358,0.88388,3.9091,78.01,-0.2745,0.0086,0.2832,1335.7416,0.158353,-423.02437,-423.015631,-423.014687,-423.058803,32.124,-1860.613130702,-1872.01622425,-1882.685132268,-1732.70922625
gdb_6880,CN1C(C#C)C1(C)C,2.91075,1.64728,1.45153,1.0407,79.14,-0.2196,0.0362,0.2557,992.0557,0.161925,-327.870932,-327.861469,-327.860525,-327.904183,35.067,-1792.582369976,-1803.531147008,-1814.200682535,-1666.58232783
gdb_70390,CC12NC1CC2(C)C#C,2.37013,1.51311,1.3201,1.5275,85.04,-0.227,0.0529,0.2799,1098.0081,0.168935,-365.944014,-365.934736,-365.933792,-365.977197,36.171,-1934.593931766,-1946.547978216,-1957.809882239,-1799.424100603
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_55642,CC(C)(C#C)OC(=O)N,2.84848,1.13151,0.9848,1.96,74.58,-0.2657,0.0352,0.3009,1260.5944,0.143852,-439.100257,-439.089984,-439.08904,-439.134995,37.979,-1759.628734841,-1769.18004933,-1779.255961343,-1638.293594601
gdb_110926,CCC1C2C(CO)CN12,2.70469,1.03812,0.90927,2.7417,82.15,-0.2237,0.0688,0.2925,1405.3716,0.194069,-404.292004,-404.282384,-404.28144,-404.326951,35.691,-2015.9423159991,-2029.4582323501,-2041.906128383,-1868.2524252681
gdb_126039,CC1NC1C1=CC=NN1,3.68638,1.10015,1.0857,3.7718,78.73,-0.2257,0.024,0.2497,1197.0929,0.150606,-398.130807,-398.122857,-398.121912,-398.163713,30.11,-1754.599877715,-1765.6088956111,-1775.684180115,-1632.010974493
gdb_91480,OC1CC2CC1(O2)C#N,2.67632,1.70044,1.27314,5.0462,68.8,-0.2693,-0.0061,0.2631,985.7421,0.125467,-437.871242,-437.863895,-437.862951,-437.902951,28.889,-1616.2623811201,-1625.8726814551,-1634.762601458,-1506.397477891
gdb_129088,N=C1C=NOC=C1C#C,3.08558,1.48582,1.00289,0.4628,78.73,-0.2358,-0.0654,0.1704,1080.9405,0.08908,-415.545582,-415.538158,-415.537214,-415.577655,27.954,-1400.322101513,-1407.218425423,-1414.329357411,-1310.689970971
gdb_77297,CC1N(CC=O)CC1=O,3.52054,0.87901,0.74265,1.8225,74.59,-0.2465,-0.0366,0.2099,1483.2615,0.143965,-439.082701,-439.073171,-439.072227,-439.118207,33.295,-1748.612186837,-1758.629740513,-1768.705652526,-1627.758973509
gdb_51550,O=CCC1OC11CCC1,4.9041,0.77633,0.74176,3.3023,77.58,-0.2493,-0.0249,0.2244,1550.1152,0.157128,-423.006476,-422.997443,-422.996499,-423.041575,32.534,-1849.3844846561,-1860.603090558,-1871.271998576,-1721.898501198
gdb_53946,CC(=O)C(C)(C)C1CC1,2.44409,1.21268,1.09907,2.4717,85.23,-0.2362,-0.008,0.2282,1284.0973,0.202701,-388.302002,-388.291405,-388.290461,-388.337753,39.59,-2170.8203223251,-2184.612342636,-2197.653234674,-2017.257574863
gdb_90035,CC1OCC11CC(O)C1,3.26349,1.06239,0.937,1.9782,78.56,-0.2413,0.0709,0.3122,1319.6666,0.181339,-424.196324,-424.187124,-424.18618,-424.230582,34.734,-1968.1731933741,-1981.0641107611,-1992.919010789,-1826.7885130751
gdb_69669,OC12CC1C1=CCCC21,3.5185,1.38558,1.16646,1.4766,82.28,-0.2166,0.0202,0.2368,1092.9078,0.160077,-385.843692,-385.836071,-385.835127,-385.875355,31.031,-1883.911912363,-1896.0171884821,-1906.6860965,-1754.5258316531
gdb_21717,[NH3+]CC1=C([O-])C=NO1,3.6352,1.24175,0.93011,2.0762,65.15,-0.2596,-0.1015,0.1581,1192.3387,0.102729,-415.8251,-415.815546,-415.814602,-415.860779,31.592,-1342.5517404461,-1348.998767912,-1356.703323414,-1250.682540319
gdb_111003,CCC1C2CC1(C)OC2,2.52608,1.36421,1.09995,1.5614,85.42,-0.2297,0.0882,0.3179,1241.71,0.206133,-388.281844,-388.272913,-388.271969,-388.315144,35.257,-2158.170995903,-2173.0084462081,-2186.049338246,-2003.070223882
gdb_35591,C#CC1CC=C(C1)C#N,4.78257,0.892,0.7786,4.0235,84.1,-0.2667,-0.0463,0.2204,1393.3833,0.124497,-363.612234,-363.60394,-363.602996,-363.645479,30.855,-1727.0842355741,-1736.1015399041,-1744.991459907,-1618.6952335131
gdb_95431,OC1CNC=C(C1)C=O,2.72428,1.2042,0.85865,6.7049,79.82,-0.2097,-0.0207,0.189,1296.1603,0.148693,-439.116069,-439.107428,-439.106484,-439.149344,32.38,-1769.550907149,-1780.126316326,-1790.202228339,-1647.297721242
gdb_120082,OCCC1C2C3OC2C13,5.676,0.79522,0.79034,2.4656,75.09,-0.2312,0.0728,0.304,1468.3908,0.158521,-422.917401,-422.90922,-422.908275,-422.950864,30.986,-1793.4891204811,-1805.242364051,-1815.91064456,-1664.9765322991
gdb_105307,CCC1(CC2CC12)C#N,2.35987,1.46168,1.12899,3.9353,82.54,-0.2737,0.0373,0.311,1170.5216,0.171135,-366.004111,-365.995328,-365.994384,-366.037349,33.615,-1972.3053401391,-1984.5700035441,-1995.831907567,-1837.1700219711
gdb_82599,CC1C2CC3C(O)C2C13,3.72488,1.30095,1.23402,1.735,81.35,-0.2432,0.0752,0.3184,1108.0283,0.184646,-387.054494,-387.046805,-387.04586,-387.086166,31.725,-2015.849444667,-2029.6891556621,-2041.543428181,-1873.0980497661
gdb_67592,CC12C3CC4C(CC13)C24,2.63692,1.82733,1.74282,0.1385,84.09,-0.2374,0.0902,0.3276,951.4964,0.186205,-349.969093,-349.962125,-349.961181,-349.999877,29.829,-2098.935401321,-2113.2281738141,-2125.083073842,-1955.8828021001
gdb_3736,CCn1ncnn1,7.31494,2.07598,1.80229,2.9968,55.02,-0.2884,-0.022,0.2664,701.3926,0.103868,-336.808333,-336.802123,-336.801179,-336.839142,21.349,-1211.679090915,-1219.335328224,-1226.44751523,-1125.776873869
gdb_34506,N#CC1=CC2C3C1CN23,4.40555,1.32861,1.17831,3.3157,77.41,-0.2499,-0.0578,0.1921,1013.3664,0.115288,-379.639399,-379.632916,-379.631972,-379.67032,25.833,-1595.5263462151,-1604.7908890911,-1613.087813089,-1492.056387205
gdb_34416,N#CC12CNC1CCO2,2.63046,1.59457,1.31348,4.1972,72.29,-0.2483,0.0169,0.2652,1012.6068,0.138135,-417.999883,-417.992344,-417.991399,-418.03199,28.965,-1684.714827894,-1695.093199245,-1704.575487744,-1568.362109114
gdb_48445,O=CC1(COC1)C1CN1,2.28019,1.49322,1.10586,2.4606,71.82,-0.2573,-0.0384,0.2189,1129.7151,0.146881,-439.03031,-439.021588,-439.020644,-439.065057,31.038,-1715.7363628181,-1726.2609437661,-1736.336855779,-1594.4068701591
gdb_20368,c1nc(no1)C2CC2,6.27493,1.45031,1.29827,0.9117,62.9,-0.2686,-0.0245,0.244,920.0091,0.108924,-378.711028,-378.70454,-378.703595,-378.742909,23.577,-1407.646386561,-1416.0179841301,-1423.721912123,-1313.649930924
gdb_87439,CC1OC11C2C3OC2C13,4.70663,1.18428,1.10763,2.0592,72.02,-0.2346,0.081,0.3156,1117.0208,0.134513,-421.704494,-421.697192,-421.696248,-421.736189,28.854,-1660.2306817321,-1670.758400225,-1680.2413162331,-1543.9796194101
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_94743,CC1CCC2(CN12)C#C,3.63215,1.17767,1.0365,1.7477,86.17,-0.2323,0.0409,0.2732,1224.418,0.170874,-365.97073,-365.962135,-365.961191,-366.003455,34.034,-1951.3584622101,-1963.7410973071,-1975.00300133,-1815.9012319251
gdb_87682,CN1CC11CC(C)(O)C1,3.38962,1.04623,0.9604,1.4854,83.45,-0.2231,0.0716,0.2948,1343.1562,0.191863,-404.310693,-404.301012,-404.300068,-404.344714,37.489,-2027.6698317001,-2041.1474700021,-2053.595366035,-1879.398867635
gdb_84260,CC1N=C2CCN2C1=N,2.93646,1.57116,1.10583,1.5633,80.25,-0.2237,-0.0006,0.2232,1108.288,0.149453,-398.131179,-398.123132,-398.122188,-398.164013,30.272,-1754.833311063,-1765.7814605861,-1775.857372599,-1632.1992271931
gdb_60500,CC(C1CC1)C(=O)C#N,2.07463,1.44334,0.93241,3.7523,77.26,-0.2831,-0.0825,0.2006,1257.7648,0.145747,-401.959471,-401.949925,-401.94898,-401.994762,33.878,-1807.9601055301,-1817.9682465711,-1828.043531075,-1687.2280014391
gdb_383,OCC(O)C#N,7.60375,2.27643,1.85366,2.1065,43.5,-0.2878,-0.0038,0.2839,617.6379,0.084113,-322.425235,-322.418738,-322.417794,-322.455292,22.348,-1048.275747315,-1053.974784053,-1059.901606558,-978.126516205
gdb_109544,CC1C(CO)N(C)C1=O,2.148,1.43844,0.93683,4.092,77.3,-0.2351,0.0404,0.2756,1275.79,0.1695,-440.307034,-440.29679,-440.295846,-440.342439,36.002,-1889.04054342,-1900.387161158,-1911.649065181,-1754.7529899111
gdb_106225,OCC12C=CC3OC1C23,3.50509,1.41723,1.24611,1.9117,71.9,-0.2277,-0.005,0.2227,1024.4555,0.136116,-421.76676,-421.759311,-421.758367,-421.798886,29.334,-1699.303157126,-1709.7386317961,-1719.221547804,-1583.322551183
gdb_14500,OC1(C#C)C2CC1N2,3.80645,2.02538,1.55479,1.978,67.76,-0.242,0.0259,0.2679,817.4227,0.118318,-362.547047,-362.539933,-362.538989,-362.577917,27.977,-1453.3510045761,-1462.218961764,-1470.516513271,-1352.342763373
gdb_123017,CCCCCN1CC1C,4.98601,0.51205,0.4879,1.1028,94.95,-0.2192,0.0898,0.3091,2390.445,0.238991,-369.594946,-369.583646,-369.582701,-369.632606,40.576,-2342.031760412,-2358.0483001281,-2372.867552672,-2169.5584017261
gdb_115004,CCC1CC=CC1(C)O,2.20592,1.36477,1.05169,1.3025,86.53,-0.2416,0.024,0.2656,1283.3332,0.204788,-388.310239,-388.300401,-388.299457,-388.344345,38.05,-2175.9891139581,-2190.2574136001,-2203.298305638,-2021.394114191
gdb_4061,ON=C1CC2(O)CC12,5.25403,1.32958,1.19235,1.9294,66.28,-0.231,0.0141,0.2451,989.1718,0.117394,-399.718609,-399.711022,-399.710077,-399.75023,28.907,-1424.331850871,-1432.9023687931,-1441.199292791,-1323.538845255
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_32375,CCc1c[nH]c(n1)C#N,4.15181,0.96262,0.81897,5.3823,81.2,-0.2424,-0.0383,0.2041,1376.4504,0.125996,-396.992156,-396.983823,-396.982879,-397.025838,30.136,-1667.9377472701,-1676.929323731,-1685.819243734,-1559.2067528041
gdb_76511,OC1C(O)C11CC2NC12,3.18414,1.26396,1.15522,1.4008,72.56,-0.2241,0.0529,0.277,1114.1587,0.14729,-438.998754,-438.990538,-438.989594,-439.031381,32.065,-1695.9346888141,-1706.776789316,-1716.852701329,-1573.2748770751
gdb_13372,CCN=C1COCO1,6.15624,1.11358,0.99247,1.3228,68.07,-0.2527,0.022,0.2747,1190.9532,0.142344,-401.008313,-401.000207,-400.999263,-401.042,28.276,-1605.781098293,-1615.803044532,-1625.286588049,-1492.913564499
gdb_85904,CC1CC(C)(C)C2OC12,2.61534,1.35904,1.20961,1.7625,84.46,-0.2532,0.0843,0.3375,1196.4364,0.205084,-388.302317,-388.292993,-388.292048,-388.335599,36.661,-2171.0179876601,-2185.6088269281,-2198.649091457,-2015.9059204771
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_23551,COC1C2OC2C1=NO,2.15812,1.67925,1.03568,2.5783,69.39,-0.2457,-0.01,0.2357,1126.0818,0.12172,-474.908553,-474.899914,-474.898969,-474.942211,31.283,-1502.9995166561,-1511.798447854,-1520.687740348,-1394.101604796
gdb_56853,NC(C#N)C1C2COC12,3.10321,1.17475,1.01446,5.6431,72.1,-0.2476,0.0219,0.2695,1188.3875,0.136477,-417.95512,-417.946686,-417.945742,-417.98874,31.04,-1656.625642527,-1666.442393323,-1675.925309331,-1541.222344864
gdb_9342,CCCCC(=O)CO,7.49614,0.70371,0.65627,3.0251,72.48,-0.266,-0.0231,0.2429,1717.496,0.174361,-386.167046,-386.157054,-386.15611,-386.203497,34.39,-1853.6490358201,-1865.1537858261,-1876.416317358,-1722.7676011631
gdb_118330,CCOC(C=O)C(C)=O,2.22127,1.1274,0.84181,2.393,74.23,-0.2415,-0.0429,0.1986,1418.7646,0.15406,-460.182451,-460.171752,-460.170807,-460.219536,36.385,-1823.1345281681,-1833.3070765671,-1843.9753570761,-1696.638753912
gdb_79150,CC1C2C3CC(O)C2C13,4.20928,1.18509,1.10274,1.3004,82.66,-0.2574,0.0805,0.3379,1185.3304,0.184119,-387.054923,-387.04704,-387.046096,-387.086952,31.957,-2016.118646028,-2029.8366202771,-2041.691520305,-1873.5912718401
gdb_115848,CCC1OCC2C(O)C12,2.77849,1.30443,1.17256,2.0646,77.74,-0.2361,0.0713,0.3074,1178.1111,0.183633,-424.219478,-424.210954,-424.210009,-424.252467,33.372,-1982.7025367601,-1996.0176502311,-2007.87192275,-1840.5215475401
gdb_40661,C1CN1C1C=CC2OC12,3.41633,1.45695,1.25021,1.3703,75.6,-0.2248,-0.0056,0.2192,1036.3431,0.14871,-401.888411,-401.881038,-401.880094,-401.920492,29.024,-1763.3693159901,-1774.741034088,-1784.816946101,-1640.6229080091
gdb_18099,C1CN=C2C1=CCO2,4.66083,2.08261,1.47904,3.7962,70.05,-0.2283,-0.0222,0.2061,819.3965,0.122045,-362.68764,-362.681543,-362.680599,-362.717879,23.502,-1541.574377413,-1551.080511254,-1559.378062761,-1440.170178031
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_23017,CC(=NO)C1NC1C#N,2.91357,1.06144,0.90517,4.2095,74.41,-0.2506,-0.0131,0.2375,1281.2901,0.12294,-434.010075,-434.00091,-433.999966,-434.044628,32.789,-1542.506228278,-1550.975089742,-1559.865009745,-1434.065770479
gdb_85998,CC1C(O)CC1(O)C=O,2.49343,1.30226,1.21441,3.1165,72.1,-0.248,-0.0297,0.2182,1132.6866,0.15651,-460.159334,-460.149805,-460.148861,-460.193482,35.518,-1808.6284026151,-1819.5351365441,-1830.2040445621,-1680.2896344261
gdb_22686,OCC(CC1C[NH2+]1)=N[O-],1.94329,1.61318,1.12942,8.0521,78.03,-0.1261,0.0202,0.1463,1145.183,0.157672,-456.202959,-456.193877,-456.192932,-456.237112,34.05,-1675.1283729011,-1686.3149758441,-1696.983256353,-1546.4325520911
gdb_44781,O=C1CC2OC11CNC21,2.4578,2.16936,1.5822,3.4316,69.29,-0.235,-0.0245,0.2105,874.9587,0.124924,-437.762436,-437.755718,-437.754774,-437.793269,27.431,-1547.9856368661,-1557.990640362,-1566.880560365,-1437.5710357531
gdb_99652,COC(C#C)C1CN1C,2.32211,1.21748,0.90393,1.8113,82.09,-0.228,0.0298,0.2578,1354.7192,0.167602,-403.05893,-403.04867,-403.047726,-403.094459,36.865,-1870.028903247,-1881.3661083501,-1892.628012373,-1736.075184526
gdb_133540,C1C(CO1)(C(F)(F)F)O,2.51281,1.44442,1.30557,1.3877,50.21,-0.2649,0.0532,0.3181,980.0518,0.096093,-605.302002,-605.293743,-605.292799,-605.335449,29.846,-1335.4652813091,-1342.72493293,-1350.428860923,-1239.8636576501
gdb_26399,CC(O)CC1=NC=CN1,4.34746,0.96647,0.82068,3.4311,78.04,-0.2088,0.039,0.2478,1401.4953,0.160673,-419.255947,-419.247253,-419.246309,-419.28953,32.875,-1845.054672556,-1856.4853765,-1867.154284518,-1716.2571952881
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_118777,CCCC1(O)CC1(C)C,2.9199,0.91511,0.80182,1.2847,90.21,-0.2475,0.0733,0.3208,1602.6125,0.225678,-389.491466,-389.480071,-389.479126,-389.527611,42.459,-2289.3680675871,-2304.4364412041,-2318.662697743,-2122.681596899
gdb_133487,CC#CCCC(F)(F)F,4.52083,0.57328,0.56459,2.298,66.54,-0.2531,0.0536,0.3067,1917.4173,0.118643,-532.246955,-532.236988,-532.236044,-532.284859,33.488,-1573.931878998,-1581.8981057531,-1590.7880257561,-1468.2681485241
gdb_122822,CCCCNC(=O)CO,4.14748,0.55455,0.5423,4.1009,81.22,-0.2402,0.0264,0.2667,2148.5814,0.191856,-441.512862,-441.50124,-441.500296,-441.552808,39.227,-2017.856845958,-2030.1158617821,-2042.563757815,-1873.0478490461
gdb_94739,OC1CCC2(O)CCC12,2.5877,1.46624,1.22849,2.1556,77.16,-0.248,0.0673,0.3153,1108.1543,0.183112,-424.227239,-424.218576,-424.217631,-424.260188,34.378,-1987.5726341091,-2000.800523829,-2012.654796348,-1845.366544529
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_30236,CC1=CN2CC(O)C2=C1,4.60065,1.07248,0.91299,1.3872,82.2,-0.2034,0.0346,0.2379,1286.1301,0.148468,-401.950706,-401.942301,-401.941357,-401.984007,31.415,-1802.4599891451,-1813.184117955,-1823.260029968,-1680.4791421441
gdb_80648,OC1C2CN(C2)C1C=O,2.99265,1.57766,1.27721,2.2332,70.88,-0.239,-0.042,0.197,1006.6078,0.148975,-439.049875,-439.042472,-439.041528,-439.081659,29.378,-1728.013576403,-1739.365841722,-1749.441753735,-1604.824774577
gdb_44869,O=C1OC2OC1C1CC21,3.59878,1.68168,1.53788,3.7609,62.75,-0.263,0.003,0.266,871.4211,0.115498,-457.784588,-457.778625,-457.777681,-457.81484,24.637,-1574.157154729,-1583.7473747761,-1592.044298774,-1470.1155350201
gdb_8272,CC1CC(CC#N)C1,5.76221,0.97692,0.90081,4.1291,76.21,-0.3002,0.0361,0.3364,1298.9231,0.1657,-327.943004,-327.934581,-327.933637,-327.976341,30.926,-1837.808198624,-1849.409585016,-1860.079120543,-1711.862122252
gdb_106240,CC1C2C(=O)CC12CO,2.20302,1.44434,1.03887,4.7509,77.12,-0.2337,-0.0045,0.2292,1203.2982,0.157679,-423.014874,-423.005719,-423.004775,-423.048798,34.083,-1854.6543052381,-1865.796355042,-1876.46526306,-1726.430998705
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_37453,C1OC2OCC1C1OC21,2.60407,1.98903,1.97449,2.4002,65.11,-0.2555,0.081,0.3365,829.1214,0.139203,-458.939391,-458.933151,-458.932207,-458.969711,25.94,-1670.9548105421,-1682.148316084,-1691.631232092,-1553.584899673
gdb_97554,CCC(C)(C)C#CCO,3.22315,0.66171,0.64857,1.2763,92.16,-0.2398,0.0371,0.277,1900.7911,0.202011,-388.263928,-388.25204,-388.251096,-388.303481,41.918,-2146.9285446591,-2159.9104508511,-2172.951342889,-1995.751586415
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_22875,CC1C=CC(=NO)C1=O,3.1894,1.2398,0.94224,3.0375,78.84,-0.242,-0.0698,0.1722,1214.3833,0.123608,-437.87701,-437.868613,-437.867669,-437.910269,31.071,-1619.881853032,-1628.833268917,-1637.72318892,-1510.9895887531
gdb_30276,CC1CNC2=C1C=CO2,3.04934,1.56656,1.08325,1.4588,78.51,-0.1761,0.0364,0.2124,1104.4757,0.150335,-401.968601,-401.961017,-401.960073,-402.000627,29.686,-1813.6892627,-1824.9285763991,-1835.004488412,-1690.908341724
gdb_122792,CCCCOC(=N)C=O,6.60681,0.52733,0.49432,2.6674,79.26,-0.2682,-0.0744,0.1938,2198.6253,0.168666,-440.305361,-440.294928,-440.293984,-440.342182,35.825,-1887.9907208631,-1899.2187394001,-1910.4806434231,-1754.591720098
gdb_61637,CC(CN1CC1C)C=O,2.80274,0.9249,0.74853,2.0249,83.63,-0.2257,-0.0191,0.2066,1567.7357,0.191331,-404.330976,-404.320539,-404.319595,-404.367317,37.35,-2040.3975967471,-2053.4008382451,-2065.848734278,-1893.5824535621
gdb_2704,C#CCOCCO,7.09617,1.15184,1.03803,2.0413,60.22,-0.2646,0.0249,0.2895,1088.4766,0.122645,-345.597175,-345.588972,-345.588028,-345.630283,28.265,-1400.583145257,-1408.767117635,-1417.065296651,-1303.472989962
gdb_125731,Cc1c(=O)onc(n1)C,3.04544,1.46324,1.00051,3.4849,71.79,-0.2588,-0.0948,0.1641,1138.3206,0.110764,-453.96121,-453.952853,-453.951909,-453.994344,30.202,-1524.113939488,-1532.20127548,-1540.498199478,-1421.520610551
gdb_40583,C1OC1C1C2C3OC1C23,4.39134,1.18135,1.11507,2.8583,70.93,-0.2383,0.0665,0.3048,1108.7394,0.136277,-421.723789,-421.716812,-421.715868,-421.755717,27.363,-1672.3384678871,-1683.0701268051,-1692.553042813,-1556.2336151621
gdb_129027,N=C1C=C2CCN2N=N1,4.21396,1.42353,1.08362,5.8916,79.85,-0.2185,-0.0537,0.1648,1055.654,0.114793,-412.941444,-412.934433,-412.933489,-412.973197,26.622,-1487.511339518,-1496.4433026241,-1504.740226622,-1383.9472541581
gdb_65118,CC1(CO1)C1=CCOC1,3.44288,1.13671,0.97037,1.3253,78.06,-0.2296,0.012,0.2416,1254.5832,0.15827,-423.008463,-422.999733,-422.998788,-423.042381,32.096,-1850.6313450391,-1862.040086168,-1872.708366677,-1722.404273452
gdb_40024,C1OC11CN2CC2C=C1,3.3374,1.4773,1.25222,2.0809,77.9,-0.2263,-0.0023,0.2239,1030.0015,0.149234,-401.906843,-401.899655,-401.89871,-401.938266,29.137,-1774.935561878,-1786.423369141,-1796.498653645,-1651.7762529751
gdb_128788,COCc1cnncn1,5.17642,0.93811,0.80219,4.2013,73.61,-0.2349,-0.0692,0.1657,1379.6971,0.124729,-434.060338,-434.052108,-434.051163,-434.094359,28.618,-1574.046713145,-1583.102295524,-1591.991588018,-1465.272420558
gdb_42902,O=C1C2OC2C11COC1,2.84593,1.55979,1.23319,2.802,65.07,-0.2505,-0.0418,0.2087,998.1948,0.111548,-457.69918,-457.691699,-457.690755,-457.731755,27.327,-1520.5628660571,-1529.2005274421,-1537.4974514401,-1417.9789497551
gdb_23684,FC1=CC=CC(=N)O1,3.67664,2.02946,1.30765,2.5127,62.33,-0.2183,-0.0475,0.1708,835.1142,0.08438,-422.658546,-422.652396,-422.651451,-422.688968,23.447,-1290.4245678161,-1297.2311579391,-1303.749093922,-1209.0228453181
gdb_30261,CC1CN2C=CC=C2C1,4.4605,1.21527,0.98943,2.2601,86.32,-0.1909,0.0524,0.2433,1221.6228,0.174304,-366.068153,-366.060431,-366.059487,-366.100244,30.727,-2012.492271517,-2025.422721971,-2036.684625994,-1876.637200526
gdb_52965,CC#CC12CC1C(C)O2,5.14048,0.80341,0.75281,1.662,88.62,-0.218,0.0288,0.2468,1587.7206,0.156906,-385.831733,-385.822216,-385.821271,-385.867316,34.424,-1876.407532232,-1887.3230512871,-1897.991331796,-1749.4812868021
gdb_85962,C[NH+]1CC(C)(C1)C([O-])=O,2.544,1.46807,1.10257,11.2386,75.9,-0.1808,-0.001,0.1798,1154.2874,0.171269,-440.257846,-440.248627,-440.247683,-440.292419,34.336,-1858.174630728,-1870.1644451911,-1881.426349214,-1723.3649897311
gdb_51603,O=CCC1CC1NC=O,2.75642,0.94621,0.8008,3.524,73.75,-0.2463,-0.0204,0.2259,1429.7581,0.145921,-439.101126,-439.091622,-439.090678,-439.137288,33.006,-1760.1740401621,-1770.2079090721,-1780.283821085,-1639.7324727381
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_69260,CC12CCCC(=O)C1N2,2.53423,1.51619,1.14139,3.5137,79.65,-0.2405,-0.0196,0.2209,1135.004,0.172523,-403.166155,-403.157912,-403.156968,-403.198735,32.403,-1937.3135557721,-1949.9164465281,-1961.178350551,-1801.5093130101
gdb_1529,CNC(=O)COC,8.2517,1.23887,1.12158,4.1765,59.74,-0.244,0.0287,0.2727,1063.5931,0.134805,-362.925466,-362.916581,-362.915636,-362.960229,28.848,-1457.641911118,-1466.285847593,-1475.176395105,-1354.576695413
gdb_99141,CNC(=O)CC1CN1C,2.81883,0.99973,0.86555,2.6434,80.42,-0.2349,0.0352,0.2701,1432.5239,0.181645,-420.405668,-420.395389,-420.394444,-420.441739,36.549,-1938.663327631,-1950.876535298,-1962.730807817,-1798.056130983
gdb_95810,CC1OCOC(C)C1O,2.48962,1.50655,1.11615,1.7912,74.65,-0.2488,0.0826,0.3313,1167.6677,0.182284,-461.376526,-461.367367,-461.366423,-461.409759,35.207,-1944.5757174291,-1957.491735176,-1969.346635204,-1802.2918167331
gdb_108535,COC12CCC3C1CC23,2.71712,1.73923,1.28976,1.137,82.02,-0.2457,0.0938,0.3394,1055.3378,0.184217,-387.048521,-387.040731,-387.039786,-387.080719,31.189,-2012.10133341,-2025.877665996,-2037.731938515,-1869.680008243
gdb_67618,CC12C3CC4C1C4(C)C23,2.69947,1.71517,1.39198,0.1514,85.92,-0.208,0.1,0.308,1048.6611,0.183293,-349.927879,-349.919996,-349.919052,-349.959583,32.341,-2073.0732453951,-2086.7918471531,-2098.646747181,-1930.5979544541
gdb_75907,CC1C(=O)CCC11CC1,2.61156,1.41336,1.13794,2.6751,81.95,-0.2331,-0.0147,0.2183,1164.2835,0.182558,-387.11803,-387.109276,-387.108332,-387.151575,33.97,-2055.718856491,-2068.8902704011,-2080.745170429,-1914.142785947
gdb_104632,CN1CC(C1)(CO)C#N,2.60496,1.17411,0.96068,3.6376,77.17,-0.2322,0.0234,0.2556,1289.0028,0.15846,-419.187702,-419.178208,-419.177263,-419.222268,34.346,-1802.230320851,-1813.159017595,-1823.827298104,-1674.04968493
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_66708,CC12C3C4C3C1(C#C)C24,2.82991,1.67205,1.27604,0.9894,84.46,-0.2117,0.0334,0.2451,1018.8172,0.133899,-347.418703,-347.41086,-347.409916,-347.450658,31.273,-1754.245962639,-1764.4354537811,-1773.918369789,-1638.670100001
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_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_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_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_126064,CC1OC1C1=CC=NN1,3.77759,1.1159,1.07958,2.7836,75.04,-0.2351,0.0128,0.2479,1175.4882,0.137705,-418.012396,-418.004516,-418.003572,-418.04528,29.417,-1692.5668480111,-1702.7312387931,-1712.214154801,-1576.701703724
gdb_111550,CCC1N2CC3C2C13O,2.70697,1.46983,1.14624,2.1706,77.95,-0.2162,0.0695,0.2857,1139.3361,0.170946,-403.066043,-403.057684,-403.05674,-403.098839,32.847,-1874.492374764,-1887.0224744761,-1898.284378499,-1738.823673946
gdb_89900,OC1CC2(CC3CC23)C1,4.43576,1.00896,0.97137,1.1616,82.53,-0.2431,0.0776,0.3207,1290.9894,0.18288,-387.045507,-387.037252,-387.036308,-387.078276,33.072,-2010.210021284,-2023.6945621851,-2035.549462213,-1868.147003756
gdb_118454,COCC(CO)C(N)=O,2.1053,1.12392,0.80848,3.594,72.23,-0.2375,0.0356,0.2731,1443.3723,0.169164,-477.438593,-477.427889,-477.426944,-477.475716,37.612,-1834.9191471881,-1845.976483277,-1857.237759791,-1701.453630469
gdb_28363,Cc1cnc([nH]c1=O)O,3.23363,1.39899,0.98239,2.7146,71.71,-0.2285,-0.0294,0.1991,1132.6715,0.114472,-454.040519,-454.032751,-454.031807,-454.072816,29.189,-1573.8810507691,-1582.3379895621,-1590.63491356,-1470.762496799
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_57691,CC(C)(C#N)OCC#N,2.95968,0.90283,0.8195,6.0308,74.04,-0.3025,-0.0115,0.291,1425.6057,0.132775,-418.016291,-418.006198,-418.005254,-418.052805,35.101,-1695.0109955661,-1703.786708931,-1713.269624939,-1581.423708949
gdb_33037,CCCC1=COC(=N)N1,4.61857,0.79863,0.71343,3.8529,80.28,-0.1881,0.0346,0.2227,1609.2864,0.159312,-419.242193,-419.232865,-419.231921,-419.277051,33.948,-1836.4239137701,-1847.4567770081,-1858.125685026,-1708.426510477
gdb_111498,CCC1C2CC2OC1C,2.33559,1.43551,1.07594,1.3987,84.25,-0.224,0.0791,0.3031,1242.2569,0.206255,-388.285182,-388.276048,-388.275104,-388.318877,35.583,-2160.2656209451,-2174.9756869231,-2188.016578961,-2005.4127149791
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_133405,c1c(c(c(=O)[nH]n1)F)F,2.35758,1.85672,1.03869,2.8855,57.46,-0.2526,-0.0694,0.1832,987.9193,0.065714,-537.954441,-537.947642,-537.946698,-537.985949,25.066,-1190.413438414,-1195.923594943,-1201.848534921,-1113.460127217
gdb_91410,CC1NC2CC(C2)C1=O,2.55898,1.72174,1.26698,3.1495,78.59,-0.2245,-0.0095,0.215,1055.2366,0.172967,-403.155523,-403.147591,-403.146647,-403.187976,31.566,-1930.6418800841,-1943.439926139,-1954.701830162,-1794.757943679
gdb_48657,O=CC12CCC1(N2)C#N,2.45776,1.42549,1.11855,4.6029,72.83,-0.2697,-0.0584,0.2113,1093.3403,0.112359,-416.788401,-416.780417,-416.779472,-416.821273,29.206,-1552.3505894701,-1560.6726138281,-1568.968910317,-1449.8488768471
gdb_18906,CC12C3OC1C1C3N21,3.51071,2.78991,2.24065,0.459,62.38,-0.244,0.0638,0.3078,677.3155,0.11977,-362.569546,-362.563734,-362.56279,-362.599119,23.592,-1467.4693295671,-1477.154303473,-1485.45185498,-1365.647209191
gdb_21523,c1c(c(on1)N)CO,3.67894,1.84651,1.26965,2.7444,60.24,-0.212,0.0103,0.2223,895.5735,0.108189,-415.84805,-415.840671,-415.839726,-415.879737,27.305,-1356.953071996,-1364.764931537,-1372.46885953,-1262.578855941
gdb_5162,N=COC1=CN=CN1,7.86555,1.21475,1.07466,2.197,63.06,-0.2239,0.0008,0.2247,1024.4979,0.097342,-394.80354,-394.79669,-394.795746,-394.835335,24.443,-1317.094327825,-1324.349586883,-1331.46114638,-1229.421280381
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_60770,CN(C=O)C(=O)NC=N,4.43705,0.90433,0.75486,5.8456,71.92,-0.2542,-0.0294,0.2248,1424.8617,0.123737,-471.256664,-471.247211,-471.246267,-471.292085,32.441,-1560.5671923161,-1568.854703679,-1577.744623682,-1452.415388657
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_133573,FC(F)(F)C1CC(=O)O1,3.62176,1.10155,1.04098,3.2185,47.76,-0.2966,-0.0088,0.2878,1082.7559,0.073616,-604.154856,-604.147335,-604.146391,-604.187936,26.746,-1243.4724619091,-1249.4181096841,-1255.936045667,-1161.0115042191
gdb_132105,Cc1cnc(=O)oc1F,3.11553,1.43708,0.98949,5.1567,65.18,-0.2567,-0.0776,0.179,1089.9751,0.087394,-497.909473,-497.90148,-497.900536,-497.943817,27.867,-1407.3596149481,-1413.898258728,-1421.009190716,-1319.035840671
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_18744,CN1CC2NC(=O)C12,3.17691,2.30594,1.59872,3.2438,65.51,-0.2122,0.017,0.2292,815.9259,0.131534,-379.905637,-379.898525,-379.897581,-379.936924,26.733,-1529.422665628,-1539.179803069,-1548.070350581,-1421.682507873
gdb_102411,CCC(CO)(CO)OC,1.68979,1.55478,1.01421,3.4174,77.03,-0.2532,0.0505,0.3037,1300.346,0.202608,-462.542499,-462.531037,-462.530092,-462.578907,41.336,-2048.3826487721,-2061.6306187801,-2074.6708833091,-1894.720127379
gdb_22475,CCC#CC(=NO)CC,3.05392,0.69185,0.59189,0.8533,92.43,-0.2241,-0.0207,0.2034,1938.268,0.168146,-403.094534,-403.083575,-403.08263,-403.132451,38.125,-1892.3707336831,-1903.2693099951,-1914.530586509,-1759.9155064541
gdb_87168,CN1CC1(C)C1CCO1,3.23026,1.14616,0.99635,0.9815,82.52,-0.2242,0.079,0.3032,1298.3989,0.193079,-404.298161,-404.288548,-404.287604,-404.332922,35.61,-2019.805888912,-2033.3261978261,-2045.774093859,-1871.999281507
gdb_83522,CN1C2CCC1C1OC21,2.42912,2.00938,1.64719,1.5097,76.96,-0.2026,0.094,0.2966,936.4536,0.173709,-403.12278,-403.115586,-403.114642,-403.153936,29.725,-1910.095352897,-1923.3565005941,-1934.618404617,-1773.397537319
gdb_47695,N=C1NC(=O)OCCO1,2.47843,1.67239,1.04741,4.7086,65.45,-0.257,0.0025,0.2595,1074.0284,0.11465,-491.126654,-491.118921,-491.117976,-491.159985,28.031,-1491.255685721,-1499.73395982,-1508.030256309,-1388.529952385
gdb_59446,CC([NH3+])C1OC1C([O-])=O,2.86424,1.18113,0.92467,7.0632,68.83,-0.2505,0.0102,0.2607,1268.1541,0.14684,-476.228938,-476.219894,-476.21895,-476.263152,33.281,-1703.7013677071,-1714.0232632481,-1724.0991752611,-1581.7813890791
gdb_47165,O=C1CCN=C2NCC12,2.33311,1.9784,1.15662,1.0651,73.91,-0.2328,-0.0268,0.206,1030.8578,0.138006,-418.020625,-418.013161,-418.012217,-418.052954,28.77,-1697.730619572,-1708.1560540981,-1717.6389701061,-1581.5172077901
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_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_60062,CC(C)OC1(COC1)C,2.86771,1.06201,0.90934,2.179,82.09,-0.2443,0.0669,0.3113,1405.8599,0.202688,-425.406169,-425.395714,-425.39477,-425.442011,38.412,-2099.510199565,-2113.390698645,-2126.431590683,-1945.74853175
gdb_28440,Cc1ccc(c(c1)O)O,3.15346,1.31064,0.93117,2.1632,80.07,-0.202,0.0085,0.2105,1221.2511,0.135981,-421.904389,-421.895728,-421.894784,-421.938341,32.614,-1785.6665932871,-1795.3415270491,-1804.8244430571,-1670.831818778
gdb_125502,Cc1nc(n(n1)C=O)O,2.63481,1.46727,0.94798,3.9703,67.39,-0.2605,-0.0464,0.2141,1159.9612,0.101126,-470.057119,-470.049067,-470.048123,-470.089985,28.764,-1435.693528825,-1443.083074809,-1450.787002802,-1339.309401443
gdb_10141,CCOC(C#N)C#N,2.79532,1.41036,0.98744,4.5876,63.51,-0.3134,-0.0368,0.2766,1140.5867,0.105232,-378.721445,-378.71276,-378.711816,-378.75548,29.087,-1414.1831478141,-1421.17610811,-1428.880663612,-1321.538346563
gdb_21396,c1nnc2n1nn[nH]2,5.91908,2.36995,1.69235,2.5774,53.07,-0.2594,-0.0583,0.2011,658.3069,0.063788,-405.766982,-405.761896,-405.760952,-405.796082,19.148,-985.017192534,-990.712464218,-996.0450357,-915.041153908
gdb_8427,CC1(C)CC2OC2C1,3.5614,1.73016,1.71953,1.7746,73.42,-0.255,0.0857,0.3407,897.5102,0.177412,-349.010187,-349.002522,-349.001578,-349.041401,30.783,-1891.894454352,-1904.8600453101,-1916.122576842,-1757.9827787341
gdb_80595,[NH3+]C1C2CC(C12)C([O-])=O,3.48834,1.11542,1.01072,16.3637,77.46,-0.1604,-0.0317,0.1287,1202.7559,0.147882,-438.997483,-438.989119,-438.988174,-439.031035,31.433,-1695.1371248751,-1705.8863540451,-1715.9616385491,-1573.0577589611
gdb_36843,C(N1CC1)C12CC(C1)O2,4.24771,1.05808,1.01246,1.2803,80.05,-0.232,0.0925,0.3246,1256.6253,0.170831,-403.04373,-403.035671,-403.034727,-403.076987,31.248,-1860.490766447,-1873.209118859,-1884.471022882,-1725.111347278
gdb_132351,Cc1cc(cc(c1)F)N,1.79269,1.75735,0.89303,2.4848,80.82,-0.2036,0.0078,0.2114,1247.623,0.136103,-426.051045,-426.042605,-426.041661,-426.084759,32.19,-1768.863784794,-1778.6773980451,-1788.160314053,-1653.9148036471
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_73083,CC12CCC1C=CCC2,2.34164,1.67431,1.30743,0.1844,90.26,-0.2325,0.0295,0.2621,1111.6301,0.208018,-351.171062,-351.162788,-351.161844,-351.203278,33.933,-2225.3301466281,-2240.5804978551,-2253.621389893,-2069.8051785231
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_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_126887,CCN=c1oc(no1)N,6.23723,0.83046,0.74625,3.1725,71.15,-0.2282,0.0241,0.2522,1502.5585,0.123514,-471.19393,-471.185083,-471.184139,-471.228857,31.581,-1521.2010427101,-1529.868824527,-1538.75874453,-1412.739249605
gdb_34742,C#CC1C2C3OCC1C23,3.02547,1.65018,1.46874,1.8254,76.35,-0.2275,0.0428,0.2703,945.4759,0.136996,-384.619983,-384.612947,-384.612003,-384.651289,28.543,-1743.875121396,-1754.5703847921,-1764.0533008,-1627.6359817451
gdb_27288,c1cn2c(c1O)CCC2,3.07992,1.5563,1.06058,1.5081,79.66,-0.1765,0.0519,0.2284,1109.89,0.150555,-401.991375,-401.983633,-401.982689,-402.023472,30.072,-1827.9801526661,-1839.1203199431,-1849.196231956,-1705.2437848291
gdb_93435,CC1CCC(=O)NC1=O,2.86862,1.35373,0.95697,3.0709,73.64,-0.2595,-0.0244,0.2351,1202.9225,0.149164,-439.182373,-439.174053,-439.173109,-439.21554,31.316,-1811.1572638851,-1821.9341034511,-1832.0100154641,-1688.836307006
gdb_50182,O=CC1CC2C(C#N)N12,2.23596,1.85913,1.26595,4.606,69.06,-0.2589,-0.0416,0.2173,984.2039,0.111926,-416.769522,-416.761617,-416.760673,-416.802407,28.596,-1540.5038470591,-1548.875444628,-1557.172368626,-1438.0102920531
gdb_20838,CCc1cnn(n1)C,5.19079,1.31487,1.14746,0.3687,71.61,-0.2456,0.0027,0.2483,1085.0984,0.143472,-360.06151,-360.053299,-360.052355,-360.095528,28.356,-1614.96343749,-1624.919495284,-1634.403038801,-1502.199442681
gdb_10592,CN1CC1(C=O)C#N,3.07275,1.79647,1.37481,2.8878,64.74,-0.2649,-0.0667,0.1982,902.6373,0.105326,-378.704463,-378.696489,-378.695544,-378.736671,28.233,-1403.526789976,-1410.965909171,-1418.669837164,-1309.735529782
gdb_3508,COC1C2CC1O2,6.54216,1.94945,1.88338,1.818,57.56,-0.2378,0.0752,0.313,724.1778,0.124571,-345.565792,-345.559358,-345.558414,-345.59629,23.673,-1380.89003031,-1390.184066109,-1398.482245125,-1282.142076525
gdb_76696,CC1C(C)C1OCC#N,2.82456,1.13036,0.93857,2.9615,79.35,-0.2538,0.0096,0.2633,1310.9575,0.169055,-403.1363,-403.126249,-403.125305,-403.171812,35.802,-1918.5792745771,-1930.047629061,-1941.309533084,-1784.614888203
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_57717,CC(N)(COC=O)C#N,3.65753,0.87454,0.86082,1.3691,70.73,-0.283,0.0006,0.2836,1368.1256,0.134043,-455.171582,-455.16174,-455.160796,-455.206587,34.789,-1655.781642922,-1664.714233537,-1674.197149545,-1540.991421552
gdb_36857,C(N1CC1)C12CC1CO2,3.76368,1.12924,0.99499,0.8224,79.74,-0.2298,0.0855,0.3153,1253.4156,0.170832,-403.066862,-403.058581,-403.057637,-403.100314,31.683,-1875.0063046351,-1887.5853500491,-1898.847254072,-1739.7492497211
gdb_32643,CCc1cn(cn1)CC,4.64062,0.84792,0.77968,3.7156,86.74,-0.2115,0.0366,0.2481,1571.6454,0.183503,-383.323219,-383.313688,-383.312744,-383.358592,34.499,-2023.601690853,-2036.284902761,-2048.139802789,-1882.812516595
gdb_29981,Cn1ccc2c1cc[nH]2,3.3211,1.66332,1.11605,0.1036,82.77,-0.1694,0.0366,0.206,1053.3863,0.138954,-380.917031,-380.909264,-380.90832,-380.949738,29.705,-1769.400304989,-1779.6362317971,-1789.119147805,-1653.6801152811
gdb_72127,CC12CC3CC1CC23C,2.08413,1.91544,1.70104,0.1778,88.9,-0.2514,0.0882,0.3396,1019.8065,0.207294,-351.141026,-351.13293,-351.131986,-351.172761,33.821,-2206.4822863041,-2221.8443341331,-2234.885226171,-2050.65548637
gdb_60835,CC(C=O)C(C=O)C=O,2.42721,1.18863,0.8394,2.7388,70.91,-0.2534,-0.0678,0.1856,1314.3683,0.130809,-458.983659,-458.973631,-458.972687,-459.019655,33.995,-1698.7333789541,-1707.549880404,-1717.032796412,-1584.925209169
gdb_119780,COCC1=NC(C)CO1,3.29125,0.97604,0.93094,1.5373,76.7,-0.2459,0.0157,0.2616,1385.1893,0.170323,-440.293228,-440.283567,-440.282623,-440.329437,33.74,-1880.377154166,-1892.089609651,-1903.351513674,-1746.594117893
gdb_129412,NC(=[NH2+])NC1=NC=N[N-]1,5.14712,1.0837,0.89583,10.4545,72.91,-0.1942,-0.0101,0.1841,1214.5861,0.114126,-446.328308,-446.320322,-446.319377,-446.360966,29.682,-1432.721018692,-1441.039905505,-1449.336201994,-1329.108615139
gdb_58429,CC(C)C1(C)C2CC1O2,2.69823,1.27144,1.20929,1.9174,85.0,-0.234,0.0805,0.3145,1204.4592,0.204217,-388.222736,-388.213271,-388.212327,-388.257095,36.925,-2121.0801939311,-2135.5825544301,-2148.623446468,-1966.6439539411
gdb_22830,ON=C1CCCCC1O,2.17036,1.49798,0.95675,1.8604,78.42,-0.2467,0.0045,0.2511,1241.4322,0.171859,-440.268482,-440.259696,-440.258752,-440.301703,34.15,-1864.8488164521,-1877.1103423121,-1888.372246335,-1729.190783287
gdb_97337,CN=COC(=O)C1CC1,6.43421,0.67804,0.64679,0.9924,80.52,-0.2598,-0.0184,0.2414,1764.8732,0.145919,-439.10808,-439.098649,-439.097705,-439.143346,33.011,-1764.537737748,-1774.617414815,-1784.693326828,-1643.53392226
gdb_40448,C1OC1C12CC1OCO2,4.08991,1.231,1.10711,1.2744,67.53,-0.2322,0.0777,0.3099,1103.3685,0.135802,-458.906817,-458.899225,-458.89828,-458.939256,28.8,-1650.5143323761,-1660.8594457501,-1670.3417342491,-1534.4741130781
gdb_61099,CC(CC#N)(C#C)C#C,2.36372,1.24314,1.0273,3.4935,80.47,-0.2774,0.0083,0.2858,1206.3855,0.120298,-363.554936,-363.545066,-363.544122,-363.589477,35.909,-1691.1292248921,-1699.1575750381,-1708.047495041,-1583.5534744951
gdb_31441,OCC1=NC(=N)NC=N1,2.96811,1.3881,0.95133,3.7282,72.22,-0.2449,-0.0619,0.183,1156.7092,0.115214,-450.169425,-450.161748,-450.160804,-450.201978,28.467,-1493.895616084,-1502.409030687,-1510.705954685,-1390.577514252
gdb_5261,COCc1cc[nH]c1,6.9211,1.10641,0.96549,0.8289,71.41,-0.1986,0.0535,0.2521,1192.5662,0.142946,-363.883475,-363.875363,-363.874419,-363.91762,28.824,-1664.119982514,-1674.138791208,-1683.622334725,-1551.795871514
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_81763,OC1C2NC2(C#N)C1O,3.30115,1.27033,1.08471,3.0458,67.16,-0.2616,-0.0032,0.2583,1086.6543,0.112709,-453.902126,-453.893894,-453.89295,-453.935402,30.446,-1487.0381977321,-1495.203972349,-1503.500896347,-1384.533975073
gdb_59303,CC(C)C1CC(=O)C1O,2.39997,1.27631,0.98402,2.0806,78.86,-0.251,-0.0275,0.2235,1282.4185,0.180127,-424.23664,-424.226667,-424.225723,-424.271448,36.999,-1993.4718462181,-2005.8776991481,-2017.7325991761,-1852.4322958691
gdb_80233,CN1C2CC(=O)C1C2=O,2.68593,1.52401,1.3421,2.9421,70.49,-0.2419,-0.0418,0.2001,1005.5206,0.123754,-437.878454,-437.870779,-437.869835,-437.910546,29.367,-1620.787976028,-1630.1924534111,-1639.082373414,-1511.163408746
gdb_8863,CCN(C)C(=O)C#N,3.68187,1.43119,1.13227,5.1736,68.15,-0.2675,-0.0479,0.2195,1054.0807,0.129434,-379.958431,-379.949376,-379.948432,-379.992651,30.831,-1562.551375774,-1571.089263228,-1579.97981074,-1456.651701916
gdb_100331,CCC(C)(CC)CC#N,2.34063,1.09865,0.92473,4.0113,88.9,-0.3089,0.0338,0.3427,1414.9504,0.215568,-368.445858,-368.434787,-368.433842,-368.481741,40.896,-2248.820318534,-2263.2034523231,-2276.836712857,-2088.6028381271
gdb_94375,CC1OCC11CC2OC12,2.98812,1.38806,1.22086,1.9431,74.31,-0.2454,0.0764,0.3218,1088.3033,0.158362,-422.964861,-422.956704,-422.95576,-422.998028,31.084,-1823.2706976211,-1835.0390014071,-1845.707909425,-1694.5723667751
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_74097,NC1=CC(=O)C2CC12O,2.72396,1.57107,1.14004,5.7335,73.66,-0.2155,-0.0243,0.1912,1050.4922,0.124783,-437.906327,-437.898355,-437.897411,-437.93836,31.427,-1638.278534385,-1647.496641595,-1656.386561598,-1528.616944072
gdb_9027,OC(C#C)C#CC#C,4.71566,0.93369,0.80382,1.3114,77.94,-0.254,-0.0342,0.2199,1324.0996,0.08013,-344.096459,-344.087911,-344.086967,-344.129709,30.458,-1319.892390456,-1325.1954690151,-1331.714032507,-1240.74217025
gdb_120886,OCCC1CC2(O)CC12,4.75538,0.74684,0.70707,1.4026,79.02,-0.2477,0.0797,0.3275,1620.3393,0.181353,-424.184825,-424.175258,-424.174313,-424.219486,35.886,-1960.9574673831,-1973.618088967,-1985.472361486,-1819.825673211
gdb_22098,CC(CC(O)C#C)=NO,3.61139,0.79548,0.70906,1.5081,78.68,-0.2401,0.0081,0.2482,1575.864,0.143258,-439.006825,-438.996165,-438.995221,-439.043535,37.813,-1700.9993139531,-1710.3077824591,-1720.3836944721,-1580.9016214611
gdb_94548,CC1(CN1)C1OCC1O,2.50125,1.4691,1.26488,2.0388,74.49,-0.2441,0.0684,0.3125,1102.5578,0.171226,-440.238933,-440.230182,-440.229238,-440.27251,33.366,-1846.306553011,-1858.5900416861,-1869.851945709,-1710.87191305
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_94641,OC1CCC1NCC#N,4.02103,0.79317,0.71138,5.6063,77.12,-0.2335,0.0282,0.2617,1568.487,0.159143,-419.189174,-419.17977,-419.178826,-419.22425,33.938,-1803.154014099,-1814.1391866531,-1824.808094671,-1675.2934077681
gdb_25598,c1cocc1CCC=O,6.16662,0.67679,0.63449,2.0411,75.39,-0.2286,-0.0239,0.2047,1673.4299,0.135524,-421.861866,-421.853327,-421.852382,-421.896863,30.123,-1758.9830280801,-1768.7345179401,-1778.216806439,-1644.804000476
gdb_56438,CC(C#N)C(=O)C1CC1,3.47213,0.97968,0.862,5.9979,77.93,-0.2648,-0.0344,0.2304,1370.9799,0.146234,-401.971788,-401.962301,-401.961357,-402.007206,33.585,-1815.689133883,-1825.7342979551,-1835.810209968,-1695.036723435
gdb_73229,CC12OCC1COC2=N,2.23084,1.96751,1.40635,3.9087,72.47,-0.2525,0.0107,0.2632,986.7217,0.14854,-439.088273,-439.080307,-439.079363,-439.120816,30.246,-1752.1086669851,-1763.1076447371,-1773.18355675,-1629.3961444901
gdb_11951,CC12CCC1(CO)O2,3.38566,1.67371,1.34688,2.1511,68.14,-0.2495,0.074,0.3235,971.573,0.152334,-384.90878,-384.90046,-384.899516,-384.941506,30.99,-1691.9274163401,-1702.7042559061,-1712.780795428,-1572.0794724301
gdb_32330,CNc1coc(=O)n1C,3.06276,1.34278,0.99392,5.6477,71.13,-0.1993,0.032,0.2313,1175.9065,0.136267,-455.185398,-455.176411,-455.175466,-455.219342,32.057,-1664.4513072661,-1673.920418076,-1683.402706575,-1548.995298847
gdb_2504,CCC(C#C)C#N,3.37585,2.13655,1.3808,3.7363,63.24,-0.2853,0.0136,0.2989,856.9377,0.111711,-287.422111,-287.414238,-287.413294,-287.454107,27.648,-1415.476443863,-1422.9795689761,-1430.684751987,-1324.5579198711
gdb_114832,CCC1OC2CCC1C2,3.03463,1.27658,1.21809,1.4657,84.45,-0.2328,0.0833,0.3162,1189.4532,0.208669,-388.315234,-388.30706,-388.306116,-388.347917,32.926,-2179.123521413,-2194.435996031,-2207.476888069,-2023.635576339
gdb_112875,CCC1CC(C)NC1=O,2.45221,1.2559,1.00895,3.6963,82.69,-0.234,0.0366,0.2706,1304.7567,0.19508,-404.412585,-404.40297,-404.402026,-404.44744,35.852,-2091.607978728,-2105.1270326241,-2117.574928657,-1943.8603571691
gdb_82727,CN1C2CC3C2C3C1=O,2.82035,1.85833,1.37374,3.8644,75.41,-0.2288,0.0256,0.2544,965.9287,0.149936,-401.959305,-401.952027,-401.951083,-401.990893,28.721,-1807.855939036,-1819.287270489,-1829.363182502,-1684.8001691181
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_102832,OCC(NC=O)C1CO1,2.02626,1.33218,0.95079,2.218,69.02,-0.2559,0.0194,0.2753,1260.1524,0.146629,-476.213283,-476.203854,-476.202909,-476.248541,33.269,-1693.877714312,-1703.958018888,-1714.033303392,-1572.61285508
gdb_128925,C(Cn1nnnn1)C#N,7.27267,0.76715,0.73395,0.9648,64.15,-0.3343,-0.0657,0.2686,1423.4014,0.090036,-445.064522,-445.056782,-445.055838,-445.098766,25.855,-1267.535549532,-1274.231698071,-1281.342630059,-1178.289337025
gdb_114482,CCC1OC2C=CCC12,2.96006,1.28433,1.16583,1.8027,82.48,-0.237,0.0126,0.2496,1183.2871,0.184103,-387.091074,-387.082861,-387.081917,-387.124061,31.959,-2038.803723887,-2052.314620166,-2064.169520194,-1896.877503321
gdb_37573,C1CN2C3C4NC3C24C1,3.75142,1.63427,1.40112,1.1383,78.99,-0.2132,0.0685,0.2817,965.686,0.162235,-381.94727,-381.940676,-381.939732,-381.978104,27.677,-1788.032929726,-1800.782030079,-1811.450938097,-1657.766453889
gdb_81039,CC1C2COCC1(C)O2,2.20241,1.74322,1.5599,1.4473,77.48,-0.2314,0.0824,0.3139,1025.4288,0.182728,-424.218164,-424.209635,-424.208691,-424.250599,33.478,-1981.8779899341,-1995.18996586,-2007.044865888,-1839.3493607281
gdb_117906,CCOC(C)C(=O)C#C,2.11695,1.18958,0.79308,3.0138,79.45,-0.2567,-0.0592,0.1976,1450.3153,0.15422,-422.998729,-422.987836,-422.986892,-423.037157,37.394,-1844.5231724331,-1854.5746115951,-1865.243519613,-1719.1261664361
gdb_107604,OCC12CC1OCC2=O,2.74548,1.5466,1.13193,2.1217,68.24,-0.2485,-0.0345,0.214,1066.9365,0.135857,-458.95999,-458.951927,-458.950983,-458.992744,30.429,-1683.8808684331,-1693.9304250681,-1703.4133410761,-1568.0383144701
gdb_66104,CC1(NCC2CC12)C#N,2.58686,1.51973,1.33367,3.1722,78.95,-0.245,0.0336,0.2786,1053.9105,0.160934,-382.079421,-382.071209,-382.070265,-382.111787,32.22,-1870.9588715851,-1882.6926623761,-1893.361570394,-1741.653739536
gdb_70545,CC12CC1COC(=N)C2,2.76152,1.4881,1.16354,3.296,80.37,-0.251,0.032,0.283,1121.8013,0.172343,-403.163355,-403.155112,-403.154168,-403.195885,32.439,-1935.5565305721,-1948.159421328,-1959.421325351,-1799.72091236
gdb_113557,COC1CC11OCC1C,2.40225,1.22998,1.20478,2.5616,79.16,-0.2149,0.0667,0.2816,1218.5591,0.180197,-424.175828,-424.166144,-424.1652,-424.210684,35.316,-1955.3117689101,-1967.898971941,-1979.7538719691,-1814.3023389931
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_9672,CC1(CO)OC1CO,4.6654,1.10608,1.01646,0.8253,64.22,-0.2638,0.0739,0.3377,1176.9977,0.151584,-422.049242,-422.040027,-422.039083,-422.083388,33.034,-1643.3927327351,-1653.607324237,-1663.683863759,-1524.179827933
gdb_76132,CC(=O)C1C(O)C1(C)O,2.27056,1.30614,1.1221,2.1278,73.65,-0.2329,-0.0279,0.205,1199.5608,0.15529,-460.170578,-460.160532,-460.159588,-460.205199,37.063,-1815.6841138111,-1826.266425587,-1836.935333605,-1687.6421573791
gdb_22931,ON=C1CC2C(O)C12O,2.56705,1.31509,1.09912,1.0636,70.15,-0.2215,0.0085,0.23,1130.5123,0.122282,-474.935798,-474.927084,-474.92614,-474.968947,32.99,-1520.095999361,-1528.847867384,-1537.737787387,-1410.87868542
gdb_29509,Cc1c[nH]c2c1NCC2,2.97206,1.54912,1.04459,2.1593,83.56,-0.1692,0.0514,0.2206,1153.0953,0.162445,-382.100929,-382.092708,-382.091764,-382.133613,31.474,-1884.455335157,-1896.1834783671,-1906.852386385,-1755.3497509701
gdb_14461,CC12CC3CC1C2O3,3.79827,2.1182,2.07867,1.4867,69.72,-0.2258,0.0988,0.3246,771.9361,0.156456,-347.810504,-347.80424,-347.803296,-347.840411,26.11,-1766.934194619,-1779.0018201981,-1789.07835972,-1645.5733265101
gdb_48475,C1CC(C=C1)(C=O)C=O,2.23306,1.54088,1.18955,2.6239,75.3,-0.2391,-0.0469,0.1921,1090.7688,0.13421,-421.853785,-421.84504,-421.844096,-421.888382,30.985,-1753.9121278511,-1763.5343508571,-1773.017266865,-1639.4820966471
gdb_77749,CC1C2C(=O)C(O)C12O,2.00134,1.53718,1.43316,2.5831,69.39,-0.2325,-0.0182,0.2143,1046.041,0.133153,-458.941877,-458.932644,-458.9317,-458.97551,33.94,-1672.5147979161,-1681.830169021,-1691.313085029,-1557.223824364
gdb_87626,CC1NC11C=CCC1O,2.42068,1.48039,1.12849,1.8257,81.34,-0.227,0.0131,0.2401,1162.2328,0.17138,-403.135432,-403.126695,-403.125751,-403.168685,33.823,-1918.034596765,-1930.327498075,-1941.589402098,-1782.65266756
gdb_33839,N#CC12CC3(CC3)C1N2,4.40598,1.08024,1.00044,5.2384,79.1,-0.2721,0.0104,0.2825,1198.8543,0.136887,-380.825522,-380.817808,-380.816863,-380.85775,29.957,-1711.977583908,-1722.2467686931,-1731.729057192,-1595.956817389
gdb_82601,CC1C2OC3C(C)C2C13,3.88513,1.31804,1.26119,1.5296,81.86,-0.2346,0.0876,0.3222,1112.8115,0.183737,-387.054635,-387.046864,-387.04592,-387.086413,31.605,-2015.9379234361,-2029.7261786931,-2041.581078721,-1873.253044489
gdb_90520,CC1CC2C(CC12)C#C,4.43431,0.9866,0.90869,0.9755,89.15,-0.2492,0.0505,0.2996,1354.2263,0.182038,-349.898687,-349.889815,-349.888871,-349.932574,34.489,-2054.755002667,-2067.8529980241,-2079.707898052,-1913.649563873
gdb_81065,CC1C2CC1(C2)C1CO1,2.61875,1.43327,1.173,1.6776,82.86,-0.2603,0.0876,0.3479,1148.4705,0.182982,-387.017333,-387.009022,-387.008078,-387.05059,32.434,-1992.5305827181,-2005.9799831151,-2017.834883143,-1850.7737895821
gdb_66496,CC12C3N1C1CC3=CC21,2.9486,1.75625,1.40197,1.3652,80.32,-0.2317,-0.0071,0.2246,972.7343,0.147639,-364.735743,-364.728066,-364.727122,-364.767643,30.083,-1804.244624741,-1815.4262076121,-1825.502119625,-1681.640661303
gdb_47247,N=C1NC=CCNC1=O,2.40919,1.74244,1.20359,5.6486,74.72,-0.2215,-0.0162,0.2053,1030.0112,0.126685,-434.095703,-434.087757,-434.086812,-434.128374,30.125,-1596.23856893,-1605.472363865,-1614.361656359,-1486.617139193
gdb_48204,O=CC(C#N)N1CCC1,2.64844,1.22626,1.00119,4.6756,73.33,-0.2529,-0.0486,0.2043,1214.0112,0.134917,-417.992441,-417.983502,-417.982558,-418.027097,31.171,-1680.044905916,-1689.544764667,-1699.027680675,-1565.2917075771
gdb_52181,C1C(CC1=O)CNC=O,4.89017,0.72742,0.70201,3.2978,74.06,-0.2468,-0.0247,0.222,1580.1331,0.146294,-439.118481,-439.109219,-439.108275,-439.154752,32.654,-1771.064458857,-1781.2501849451,-1791.326096958,-1650.691289914
gdb_36555,N#CCCC#CC1CN1,8.3607,0.48213,0.4718,2.867,85.16,-0.2454,0.0127,0.2581,2217.6926,0.135826,-380.830462,-380.820967,-380.820023,-380.867215,32.491,-1715.077478368,-1724.2290696241,-1733.711985632,-1601.896190074
gdb_79393,CC12CN3C1C(O)C23C,2.13046,1.76873,1.55505,1.3754,79.47,-0.2266,0.064,0.2906,1019.8764,0.169396,-403.060265,-403.051467,-403.050523,-403.092907,34.252,-1870.8666277621,-1883.1212510231,-1894.383155046,-1735.1012905581
gdb_8945,CC(CO)C(O)CO,4.10332,0.9921,0.9514,2.2771,67.16,-0.2551,0.0605,0.3156,1284.4674,0.175025,-423.264267,-423.254241,-423.253296,-423.299134,36.012,-1777.9802355461,-1789.463022737,-1800.72492676,-1645.848802961
gdb_17358,CN1CC1C1CN1C,4.239,1.3055,1.1053,0.0001,76.94,-0.211,0.0929,0.304,1134.8413,0.176262,-345.111581,-345.102847,-345.101903,-345.145233,32.124,-1794.644992059,-1806.939148387,-1818.201679919,-1661.902993217
gdb_80354,CC1(CC2C(O)C12)C#C,3.26426,1.27603,1.11742,1.8437,81.28,-0.2453,0.0559,0.3011,1142.556,0.157387,-385.820627,-385.811663,-385.810719,-385.853561,35.114,-1869.4384172781,-1880.7009488101,-1891.369856828,-1740.8499005071
gdb_10548,COCC1(CN1)C#C,2.62838,1.8497,1.30267,1.3514,70.81,-0.2464,0.0331,0.2795,981.9382,0.140324,-363.780422,-363.771663,-363.770719,-363.814146,31.498,-1599.453297537,-1609.066107908,-1618.549651425,-1486.865005248
gdb_37888,C1C2C3CC4CCC13C24,2.94697,2.04768,1.65188,0.2357,85.2,-0.2641,0.0931,0.3572,913.0531,0.187486,-349.920099,-349.913898,-349.912953,-349.950159,27.765,-2068.191225375,-2082.9652972711,-2094.81956979,-1924.684309638
gdb_38160,C1C2CC11NC1C=CC2,2.41126,2.14536,1.43489,1.7889,83.71,-0.236,0.0135,0.2496,963.1669,0.174289,-365.960245,-365.953325,-365.952381,-365.991003,29.696,-1944.779030345,-1958.2127430171,-1969.47464704,-1808.087489857
gdb_110622,OCC1C2N1C1CC21O,4.58387,0.98127,0.91436,2.7641,71.86,-0.2281,0.0607,0.2888,1288.5809,0.146713,-438.979271,-438.970939,-438.969995,-439.012111,32.437,-1683.708930967,-1694.4782404251,-1704.554152438,-1561.1827786451
gdb_113139,OCC1OC1(C#C)C#C,2.49319,1.18715,0.89245,1.5402,75.21,-0.2616,-0.0109,0.2506,1277.3605,0.108109,-420.518366,-420.508931,-420.507987,-420.552835,34.312,-1543.7763064941,-1551.1884428021,-1559.4853668,-1442.63691591
gdb_45310,O=C1CC2N=COC2O1,3.59173,1.52222,1.28023,3.3763,60.55,-0.2707,-0.0057,0.2649,944.7816,0.103549,-473.887225,-473.880769,-473.879824,-473.918667,24.44,-1489.9586246181,-1498.350302475,-1506.053602959,-1393.0411145861
gdb_1345,CC1(O)CC=CC1,4.20885,2.3212,2.19512,1.2871,64.48,-0.2376,0.0282,0.2658,704.9867,0.148286,-309.733988,-309.726958,-309.726014,-309.76457,27.395,-1622.767766923,-1633.465540355,-1642.949711381,-1510.957585794
gdb_89522,CC1CC2(O)CCOC12,2.27645,1.71624,1.26418,2.3512,77.26,-0.2384,0.0714,0.3098,1089.2229,0.182755,-424.224218,-424.215537,-424.214593,-424.257198,33.948,-1985.6769294201,-1998.893523978,-2010.748424006,-1843.490292619
gdb_57906,CN(C)C(=O)C1CC1O,3.1332,1.08138,0.91166,4.5746,79.33,-0.2312,0.0162,0.2474,1345.7623,0.16982,-440.298274,-440.288408,-440.287464,-440.333788,35.506,-1883.54356458,-1895.12738072,-1906.389284743,-1749.324409552
gdb_22104,CC(=NO)CN(C)C=O,2.94231,0.87465,0.77011,3.6853,77.12,-0.2434,-0.0027,0.2406,1510.8034,0.156442,-456.326838,-456.316176,-456.315232,-456.36463,36.538,-1752.863560312,-1763.058699035,-1773.727607053,-1626.451244753
gdb_15318,O=CCC1NC1C=O,5.44217,0.93525,0.84842,2.3942,64.12,-0.2545,-0.0476,0.207,1273.4463,0.116635,-399.783501,-399.775206,-399.774262,-399.817744,28.187,-1465.052164899,-1473.178406449,-1481.475957956,-1365.904487881
gdb_32244,CNc1c(cncn1)O,2.64484,1.58394,0.99717,3.6133,76.66,-0.2096,-0.0083,0.2013,1138.0683,0.126061,-434.125167,-434.116699,-434.115754,-434.158661,30.61,-1614.727494106,-1623.633729343,-1632.523021837,-1505.622504276
gdb_66456,CC12C3C4CC1C4(C)N23,2.89317,1.71484,1.51529,1.643,81.88,-0.2214,0.0907,0.3122,994.1266,0.171353,-365.948511,-365.940792,-365.939848,-365.980082,31.322,-1937.4158397391,-1950.3481727201,-1961.610076743,-1801.2344640681
gdb_114845,OCC1CC2CCC1O2,3.12338,1.22923,1.15732,2.4203,76.52,-0.2502,0.0745,0.3247,1163.0344,0.185597,-424.235549,-424.227571,-424.226627,-424.268205,31.539,-1992.7872338991,-2006.444967284,-2018.299867312,-1850.3972841821
gdb_24367,c1nc2c(o1)C=CCN2,3.75436,1.65687,1.17043,1.3468,75.85,-0.1769,-0.0233,0.1536,981.4274,0.116458,-416.841587,-416.835024,-416.83408,-416.872494,25.897,-1585.725283144,-1594.938997791,-1603.235921789,-1481.990515336
gdb_24995,C1c2c(oc(=O)o2)CN1,4.77972,1.27466,1.02428,4.2516,63.4,-0.2329,0.0178,0.2507,1078.1433,0.103623,-473.84793,-473.841101,-473.840157,-473.879507,25.48,-1465.3006584631,-1473.458275463,-1481.162203456,-1368.4678621461
gdb_117321,COCC(=O)NC(=N)N,2.67919,1.0487,0.81086,1.4502,72.32,-0.2307,-0.0054,0.2253,1415.3372,0.14741,-472.44038,-472.430593,-472.429648,-472.475766,34.928,-1675.5080158461,-1685.363044691,-1695.438329195,-1553.9632876001
gdb_120707,C[NH2+]CC1CC1C([O-])=O,2.47499,1.18743,0.91498,6.7719,76.67,-0.2374,0.0312,0.2687,1327.1518,0.171783,-440.301939,-440.292791,-440.291847,-440.336214,33.736,-1885.8433850651,-1897.8777526671,-1909.1396566901,-1750.8467463861
gdb_109479,CCC1C(=O)COC1=O,2.1906,1.60067,0.96563,1.5631,68.74,-0.2615,-0.0487,0.2128,1188.8207,0.134972,-459.028776,-459.020127,-459.019183,-459.062936,31.086,-1727.0447025071,-1736.726538868,-1746.2094548761,-1612.084426198
gdb_5395,CNc1cnccn1,5.22569,1.60365,1.2379,2.4235,72.88,-0.212,-0.0327,0.1793,945.5625,0.121441,-358.892629,-358.885473,-358.884529,-358.924301,26.017,-1509.331709975,-1518.172684276,-1526.470235783,-1408.466540824
gdb_9846,CCC(C)C1(O)CC1,3.20391,1.31366,1.22727,1.2529,77.96,-0.235,0.0673,0.3023,1151.1779,0.197694,-350.196132,-350.186153,-350.185208,-350.230627,36.819,-2008.233995443,-2021.5246360631,-2033.972532096,-1863.0102150821
gdb_24507,c1ccc2c(c1)cco2,3.9352,1.6634,1.16919,0.6989,80.96,-0.2193,-0.0162,0.2031,980.0255,0.117025,-383.583333,-383.57737,-383.576426,-383.61345,24.842,-1721.21953646,-1730.811011525,-1739.107935523,-1617.60525038
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_21152,Cc1c([nH]nn1)NC,3.36293,1.84925,1.21804,5.7055,68.46,-0.2016,0.0233,0.2249,975.5566,0.13134,-376.098666,-376.090398,-376.089454,-376.131854,29.07,-1489.67499055,-1498.706100078,-1507.59664759,-1382.767537238
gdb_69747,CC12CC1C1OC(=N)C21,3.07802,1.50281,1.28692,2.8832,76.56,-0.2514,0.0238,0.2752,1039.3764,0.148164,-401.909767,-401.902209,-401.901265,-401.941542,30.136,-1776.7703981941,-1788.0260271271,-1798.10193914,-1653.8319724591
gdb_21134,CN=C1NN=CC=N1,5.38562,1.6421,1.26824,2.0446,71.14,-0.2157,-0.0771,0.1386,915.7203,0.109094,-374.900236,-374.893147,-374.892203,-374.932083,25.243,-1365.500999594,-1373.494836745,-1381.199392247,-1271.123018485
gdb_4467,Cc1cc([nH]c1N)O,3.59321,1.69495,1.16718,0.4033,67.99,-0.1719,0.0677,0.2396,995.8641,0.130622,-379.953488,-379.944877,-379.943933,-379.986192,31.502,-1559.449598787,-1568.266100237,-1577.156647749,-1452.5986212851
gdb_2633,C(CNC=O)C#N,7.63245,1.25158,1.14332,5.3992,55.48,-0.2713,0.0073,0.2785,963.0979,0.101931,-340.676668,-340.669125,-340.668181,-340.709143,25.063,-1289.933228269,-1296.75362359,-1303.865810596,-1205.436631383
gdb_58906,CC(C)C12CC3C(C1)C23,3.06187,1.33617,1.19999,0.3126,88.24,-0.2415,0.0794,0.3208,1174.1638,0.206176,-351.114501,-351.105883,-351.104939,-351.147401,34.771,-2189.8376100791,-2204.8720982101,-2217.912990248,-2034.7418581301
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_62003,NC(=O)NCC(O)C#C,4.05831,0.74051,0.63995,2.7392,72.57,-0.2453,0.021,0.2663,1662.8676,0.13413,-455.14233,-455.132147,-455.131203,-455.178723,36.423,-1637.425749654,-1646.1443597,-1655.627275708,-1523.506510776
gdb_11099,C#CC1CN(C1)C=O,6.26722,1.07633,1.01829,3.7525,70.13,-0.2464,0.0201,0.2665,1126.6317,0.11803,-362.633822,-362.625811,-362.624867,-362.667396,27.979,-1507.803098051,-1516.108179666,-1524.405731173,-1408.491641184
gdb_75941,CC1=CCOC(=O)C1N,2.20542,1.76836,1.02908,3.3448,74.25,-0.2446,0.0016,0.2462,1143.5161,0.148072,-439.123362,-439.114497,-439.113553,-439.157585,32.619,-1774.1273302861,-1784.562177447,-1794.6380894601,-1652.469022911
gdb_65827,CC1(CCC(=O)O1)C#C,2.57247,1.32123,1.2304,4.2442,73.98,-0.266,0.0104,0.2764,1110.6277,0.134415,-421.846762,-421.838169,-421.837225,-421.879907,32.56,-1749.5051321441,-1759.2227365181,-1768.705652526,-1634.1639578721
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_85867,CC1CC(C)(O)C11CC1,2.1116,1.53711,1.21895,1.3635,85.83,-0.2477,0.074,0.3218,1189.2622,0.203762,-388.276555,-388.266716,-388.265771,-388.310424,38.542,-2154.852100802,-2169.119772935,-2182.160037464,-2000.1083814021
gdb_127546,CN1N=CC(=N)C=C1N,3.18255,1.41072,0.98507,5.1317,84.78,-0.1898,-0.0214,0.1685,1165.3424,0.138119,-414.193695,-414.185386,-414.184442,-414.226394,31.641,-1645.458492363,-1655.353054275,-1664.835970283,-1529.117068745
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_118251,COCC(O)CC1CO1,2.73774,0.79816,0.66908,3.3431,76.43,-0.2596,0.0661,0.3256,1725.7567,0.179755,-461.320482,-461.310019,-461.309075,-461.357134,36.688,-1909.4076030331,-1921.5053490441,-1933.3602490721,-1769.269155608
gdb_84023,OC1C2OCCCC12O,2.16901,1.69114,1.41975,1.3709,70.47,-0.2296,0.0718,0.3014,1024.0079,0.159777,-460.139812,-460.131564,-460.130619,-460.172076,32.768,-1796.3781719171,-1808.088744875,-1818.757025384,-1666.857176772
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_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_49046,N=C1OC2COC12C=O,2.19474,1.85891,1.34055,3.4415,63.51,-0.2646,-0.0554,0.2092,964.4233,0.099484,-473.785639,-473.777924,-473.77698,-473.818788,27.517,-1426.2124953441,-1433.81413937,-1441.518067363,-1330.366143175
gdb_7133,OCCC(=O)OC=N,7.52163,0.83309,0.75701,2.0716,61.13,-0.2769,-0.0243,0.2525,1415.086,0.116683,-436.961849,-436.952873,-436.951928,-436.996664,29.8,-1440.291287268,-1447.9895676801,-1456.2864916781,-1341.2465217261
gdb_125146,Cc1c(onc1N)C#N,3.31859,1.30444,0.94287,5.5547,73.02,-0.2531,-0.0577,0.1954,1155.8546,0.101239,-432.880717,-432.872391,-432.871447,-432.913686,30.043,-1461.67553897,-1468.893774997,-1476.59770299,-1365.612068687
gdb_90729,OC1CN2C1CC21CC1,4.23501,1.13043,1.02977,0.857,78.99,-0.2092,0.0747,0.2839,1209.9156,0.171024,-403.081039,-403.072871,-403.071926,-403.114003,32.358,-1883.902499728,-1896.5524536591,-1907.813730173,-1748.3392204221
gdb_54367,NC(=O)C12C3C4C(C13)N24,3.93052,1.4754,1.26471,2.5014,68.49,-0.229,0.0136,0.2426,970.6404,0.112694,-416.71713,-416.709786,-416.708842,-416.749172,28.084,-1507.627395531,-1516.351025649,-1524.647949647,-1404.604850438
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_116527,CCC(=O)C(=NCC)N,3.08468,0.87089,0.72913,1.8743,83.76,-0.2354,-0.0476,0.1878,1638.4735,0.180317,-420.443965,-420.433059,-420.432115,-420.480799,38.712,-1962.695039804,-1974.5147993281,-1986.369699356,-1822.566632523
gdb_74504,CC1=NC2(CC2N1)C#N,3.55396,1.26009,1.05521,6.2337,75.6,-0.2449,0.0026,0.2475,1138.569,0.124925,-396.948103,-396.940044,-396.939099,-396.980587,30.493,-1640.294093293,-1649.4576072201,-1658.346899714,-1530.8113430451
gdb_61499,CC(NC(C)C#N)C=O,3.15849,0.81809,0.6845,3.6886,77.51,-0.2463,-0.0344,0.2119,1605.0873,0.156259,-419.217717,-419.207157,-419.206213,-419.254781,36.611,-1821.065003486,-1831.324775636,-1841.993683654,-1694.451885047
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_111480,COC1C2OC2CC1=O,2.79997,1.52003,1.10682,3.3728,68.38,-0.2329,-0.0283,0.2046,1096.8216,0.134727,-458.952659,-458.944427,-458.943482,-458.985876,30.264,-1679.2805999541,-1689.2241075681,-1698.7063960671,-1563.728582658
gdb_56023,CC(=O)CC1COCO1,3.53456,0.98726,0.88599,2.0934,72.04,-0.2409,-0.0112,0.2297,1347.559,0.158286,-460.181042,-460.171816,-460.170872,-460.216651,32.364,-1822.2503679871,-1833.3472371431,-1844.016145161,-1694.828390447
gdb_102010,OCC(C=O)C(=O)C#C,2.45705,1.14765,0.93733,2.7351,68.86,-0.2558,-0.0662,0.1895,1257.5988,0.107679,-457.733083,-457.72302,-457.722076,-457.769323,33.824,-1541.8373036841,-1548.854736831,-1557.151660829,-1441.553207867
gdb_16450,OC12CC1C1CCC21,4.03055,1.88772,1.6845,1.1512,70.46,-0.2327,0.0794,0.3121,837.3803,0.154528,-347.744784,-347.737915,-347.736971,-347.775297,28.159,-1725.694303139,-1737.3822857731,-1747.458825295,-1604.7137054841
gdb_53812,NC(=N)C(=O)C1CCO1,3.41838,1.12004,0.92644,1.4336,70.21,-0.2416,-0.0623,0.1793,1255.4961,0.135618,-455.138194,-455.129094,-455.12815,-455.173119,32.415,-1634.83037243,-1644.228574723,-1653.711490731,-1519.98995034
gdb_40888,C1OCC11C2CC1OC2,3.41068,1.46371,1.30641,2.0069,74.0,-0.2409,0.0722,0.3131,1020.0586,0.161044,-422.973729,-422.966523,-422.965579,-423.005577,28.507,-1828.8354474331,-1841.200512278,-1851.869420296,-1699.3094322161
gdb_117624,CCCC(C)(O)C#CC,2.65543,0.75723,0.6772,1.6765,91.78,-0.2465,0.0453,0.2918,1831.9393,0.201505,-388.277861,-388.265825,-388.264881,-388.316828,42.225,-2155.671627556,-2168.5606624161,-2181.601554454,-2004.126949038
gdb_130817,C(=O)C#Cc1nnon1,8.5759,0.67248,0.62359,1.5514,69.97,-0.2953,-0.1186,0.1767,1589.2342,0.052174,-467.512071,-467.504511,-467.503567,-467.545853,24.814,-1094.356243221,-1098.500312657,-1103.83225663,-1025.288837627
gdb_11372,C1C(=O)NC(=N1)CO,6.27615,1.25984,1.06308,4.179,59.74,-0.2437,-0.0084,0.2353,1034.7266,0.107236,-415.897206,-415.889538,-415.888594,-415.929859,27.035,-1387.7989044,-1395.42941384,-1403.133969342,-1294.030862039
gdb_128545,COc1cnoc1OC,2.87468,1.29846,0.90474,1.7505,70.04,-0.2016,0.0052,0.2068,1255.9379,0.122874,-474.982718,-474.973759,-474.972815,-475.017709,30.806,-1549.5387216411,-1558.136849959,-1567.026769962,-1441.477279278
gdb_6172,CC(C)C1CC1(C)C,3.11181,1.3032,1.17157,0.1034,85.87,-0.2556,0.0823,0.3379,1213.1308,0.221334,-314.276964,-314.266862,-314.265918,-314.311072,38.244,-2195.2900357801,-2210.2812257901,-2223.915741342,-2036.7084713361
gdb_72700,CC12COC11CC(C1)O2,2.57879,2.03404,1.64506,0.7302,74.3,-0.2417,0.0623,0.304,908.4311,0.159974,-422.943508,-422.936453,-422.935509,-422.974314,29.969,-1809.8714979441,-1822.331316648,-1833.000224666,-1679.691618349
gdb_122383,COCCC1C2CCC12,4.24546,0.71229,0.69759,1.1161,86.73,-0.2481,0.0874,0.3356,1748.1229,0.205673,-388.247847,-388.238265,-388.23732,-388.283332,35.228,-2136.83757243,-2151.266514376,-2164.306778905,-1983.107907574
gdb_123452,C(C1CO1)C1=CC=NN1,4.93737,1.00302,0.86983,4.0115,74.54,-0.2325,0.024,0.2565,1297.7467,0.138346,-418.006486,-417.998769,-417.997825,-418.039592,28.606,-1688.8582698211,-1699.12494457,-1708.607860578,-1573.1324325321
gdb_40263,C1CC12CN=COCO2,3.02238,1.53382,1.18888,1.646,72.8,-0.2451,0.0133,0.2584,1055.1224,0.149109,-439.068338,-439.060669,-439.059725,-439.100542,29.782,-1739.59927507,-1750.7846229951,-1760.8605350081,-1616.6740270241
gdb_83030,CC1C2CN=C(C=O)N12,2.65983,1.5229,1.23625,3.5296,74.3,-0.2468,-0.0736,0.1732,1054.3186,0.136204,-417.998861,-417.990836,-417.989892,-418.031654,29.738,-1684.073513696,-1694.1469156731,-1703.629831681,-1568.1512660901
gdb_112367,CCC1OC(=N)CC1=O,2.193,1.44698,0.92015,1.7775,74.23,-0.2588,-0.0419,0.2169,1265.9025,0.146589,-439.13204,-439.123137,-439.122193,-439.166678,32.296,-1779.5728533881,-1789.983855207,-1800.05976722,-1658.174962248
gdb_1755,COCC1(C)CO1,5.37458,1.61439,1.4336,2.4027,61.35,-0.2572,0.0825,0.3397,903.0089,0.146021,-346.823548,-346.815393,-346.814449,-346.856022,28.623,-1542.2916202001,-1552.282818498,-1561.766989524,-1431.412662427
gdb_6428,C#CC1(CC(=O)C1)O,3.65538,1.52191,1.308,2.9844,63.98,-0.246,-0.0274,0.2185,935.575,0.103479,-382.505928,-382.497952,-382.497008,-382.538673,29.729,-1439.8194005,-1447.2578921861,-1454.962447688,-1346.7253028051
gdb_45923,N=C1NC(=O)CCC1=O,2.86677,1.45583,0.99842,1.8655,69.68,-0.2654,-0.0743,0.1911,1109.3386,0.114054,-454.010282,-454.002591,-454.001647,-454.043075,28.635,-1554.907061136,-1563.412318122,-1571.70924212,-1452.09975163
gdb_65815,C#CCCC1(COC1)O,3.6255,0.82201,0.76685,1.1957,77.45,-0.2544,0.0514,0.3058,1515.8163,0.156518,-422.967051,-422.957422,-422.956478,-423.002089,35.312,-1824.6449423311,-1835.4895528691,-1846.158460887,-1697.120680824
gdb_620,CCC1OC1C,7.38907,2.19903,1.96031,1.7551,57.13,-0.2567,0.0971,0.3538,697.2201,0.141773,-271.622821,-271.615682,-271.614738,-271.653657,25.244,-1456.857524868,-1466.597719566,-1475.489522096,-1354.33384943
gdb_60611,CC(C1NC1C)C(N)=O,2.69493,1.11456,0.90408,3.8878,79.56,-0.2334,0.0365,0.2699,1358.2863,0.182112,-420.428304,-420.418189,-420.417245,-420.463706,37.268,-1952.8676213551,-1965.1837404981,-1977.038640526,-1811.8406211861
gdb_58146,CC(C=O)(C=O)N(C)C,2.04845,1.3602,1.27742,2.2554,76.21,-0.2144,-0.0423,0.1721,1163.049,0.16615,-440.279543,-440.268853,-440.267909,-440.315036,37.918,-1871.789693501,-1882.856442225,-1894.118346248,-1737.5573607841
gdb_26414,CC(C)Oc1cocn1,4.33999,0.96454,0.87802,0.3457,74.53,-0.2133,0.0049,0.2181,1356.3805,0.1471,-439.116587,-439.107819,-439.106874,-439.150959,32.004,-1769.8759568111,-1780.371672345,-1790.446956849,-1648.311148277
gdb_33143,c1c(c(c[nH]1)N)CCO,2.90263,1.22753,0.92643,1.7187,78.97,-0.1711,0.0551,0.2261,1264.7627,0.160477,-419.231447,-419.221993,-419.221049,-419.266039,35.038,-1829.680702056,-1840.63449916,-1851.303407178,-1701.516381369
gdb_79843,OC1C2C3CCC1C23O,2.57395,1.68044,1.43871,1.5898,73.85,-0.2317,0.0672,0.2989,988.7384,0.160639,-423.000468,-422.992687,-422.991743,-423.032151,31.554,-1845.6144105841,-1857.6186577541,-1868.287565772,-1715.9848563821
gdb_160,C1CCOC1,7.13328,6.90764,3.97481,1.465,45.06,-0.2479,0.0825,0.3304,374.1439,0.116649,-232.351764,-232.346824,-232.34588,-232.380488,16.873,-1190.957488717,-1199.411289965,-1206.524731989,-1109.606594448
gdb_74823,CC1=NC2CC2(O1)C#N,3.55652,1.30294,1.08121,3.4413,71.94,-0.2696,-0.0105,0.2592,1102.8653,0.11268,-416.825162,-416.817427,-416.816483,-416.857477,28.884,-1575.418447819,-1583.8967219181,-1592.193645916,-1472.5672126831
gdb_57978,CC(C)C(=O)NCC#N,3.57833,0.77385,0.72582,3.9435,78.12,-0.2643,0.006,0.2703,1615.7731,0.157733,-419.26026,-419.249813,-419.248869,-419.297785,36.175,-1847.7611188731,-1858.0917995401,-1868.7607075581,-1721.437282083
gdb_7677,CC1(C)C2CC(=O)C12,3.87925,1.54967,1.51224,3.3785,72.94,-0.2368,-0.0082,0.2286,937.1938,0.152569,-347.803535,-347.795653,-347.794709,-347.835259,30.429,-1762.5610843981,-1773.6134004151,-1783.689939937,-1642.3404001421
gdb_87292,OC1CC1(C=O)C1CN1,2.66275,1.28979,1.09141,1.5439,72.93,-0.2479,-0.0407,0.2072,1159.0142,0.146684,-439.045163,-439.036539,-439.035595,-439.078868,32.498,-1725.0567539951,-1735.6428308251,-1745.718742838,-1603.073396958
gdb_78078,CC12CC(C#C)C1C2O,3.23166,1.27999,1.08991,1.544,81.87,-0.2436,0.0409,0.2845,1165.7493,0.157306,-385.827906,-385.818749,-385.817805,-385.861177,35.137,-1874.006055289,-1885.1474775841,-1895.816385602,-1745.6290090511
gdb_16346,OCC12CN1CC2O,3.00971,1.85591,1.42266,1.1611,63.97,-0.2414,0.0486,0.2899,913.1026,0.141961,-400.939246,-400.931249,-400.930305,-400.971757,29.722,-1562.4409341901,-1572.53127891,-1582.014822427,-1448.8354498121
gdb_68268,CC12CC(O1)C2(N)C#N,2.46843,1.492,1.44521,2.6119,73.24,-0.256,0.0161,0.2722,1014.3222,0.135031,-417.952552,-417.944127,-417.943182,-417.985066,32.54,-1655.0141994151,-1664.836597792,-1674.318886291,-1538.9168767981
gdb_91295,CC1CC2CC(C#C)C12,2.48036,1.51744,1.11993,0.7652,87.67,-0.2471,0.0482,0.2952,1160.7949,0.182373,-349.895244,-349.886487,-349.885543,-349.928935,34.32,-2052.59448918,-2065.7646480721,-2077.6195481,-1911.3660586221
gdb_124351,Cc1cnnn1C(=O)C,2.62385,1.68859,1.04049,1.6672,72.83,-0.264,-0.0577,0.2062,1102.1504,0.123758,-434.104119,-434.095631,-434.094687,-434.137626,30.311,-1601.519684674,-1610.413369731,-1619.303289734,-1492.422852461
gdb_125596,Cc1n[nH]c(=O)n1C=O,2.34858,1.82969,1.03511,4.7207,65.84,-0.243,-0.0449,0.198,1066.3484,0.101076,-470.066708,-470.058589,-470.057644,-470.099573,28.934,-1441.710712626,-1449.058215507,-1456.761515991,-1345.325957735
gdb_4937,c1c(coc1N)CO,6.7843,1.18949,1.02904,3.0367,64.42,-0.1872,0.0362,0.2234,1087.2555,0.119483,-399.816144,-399.808325,-399.807381,-399.848369,28.748,-1485.535941186,-1493.9608770201,-1502.258428527,-1385.121951006
gdb_68254,CC1(C#N)C2CC1(O)C2,2.36258,1.52114,1.45432,4.7605,76.47,-0.279,0.0315,0.3105,1026.8906,0.14695,-401.915214,-401.906614,-401.90567,-401.948033,32.952,-1780.188439717,-1790.7902042721,-1800.866116285,-1657.905133378
gdb_77347,OC1C(NCC1=O)C#N,3.00688,1.30081,0.949,3.5481,65.97,-0.2592,-0.0566,0.2026,1152.7163,0.112759,-453.960682,-453.952442,-453.951498,-453.99389,30.064,-1523.7826147361,-1531.943369281,-1540.240293279,-1421.235721465
gdb_132330,OC1=NC(F)=CC(=N)N1,2.03266,1.84802,0.96798,1.6756,65.51,-0.2179,-0.0248,0.1931,1087.8292,0.091278,-494.094606,-494.087636,-494.086692,-494.126144,26.961,-1362.657128806,-1369.837086784,-1376.9480187721,-1272.212374109
gdb_128654,Cn1c(nc(n1)OC)N,3.57256,1.19036,0.9044,3.7632,72.38,-0.2034,0.0339,0.2373,1270.2216,0.136958,-451.348158,-451.338905,-451.33796,-451.382504,32.43,-1605.709562267,-1615.011128174,-1624.493416673,-1490.1456223
gdb_68917,CC12CC=CCC1(C)O2,2.34775,1.79413,1.18905,1.7491,83.29,-0.2391,0.0311,0.2702,1114.6603,0.181728,-387.106497,-387.097578,-387.096634,-387.139527,34.767,-2048.4817951941,-2061.5496701191,-2073.404570147,-1906.5825575151
gdb_30696,COC(C)C1=COC=C1,3.70698,1.02007,0.85216,1.7507,77.83,-0.2176,0.0246,0.2422,1373.8568,0.158517,-423.04274,-423.033626,-423.032681,-423.077464,33.003,-1872.1404710321,-1883.3082487051,-1893.9765292141,-1744.4191716991
gdb_100421,CC(=O)CN=C(C)OC,2.66555,0.98953,0.8218,1.9518,79.22,-0.2296,-0.014,0.2155,1468.1598,0.167313,-440.310888,-440.300031,-440.299087,-440.348007,37.281,-1891.458963106,-1902.4209178271,-1913.68282185,-1758.246960023
gdb_68100,CC12CC(C1)(C#C)C2=O,3.28384,1.26542,1.06836,2.9339,82.12,-0.2346,0.0072,0.2418,1158.8978,0.134066,-384.63471,-384.626144,-384.6252,-384.667608,32.595,-1753.116446439,-1762.8516210651,-1772.334537073,-1637.876301116
gdb_11456,COC1CCC(C)=C1,4.1601,1.28754,1.04066,1.1883,78.9,-0.2335,0.0262,0.2597,1186.9578,0.176581,-349.016076,-349.007335,-349.00639,-349.049567,31.82,-1895.589854853,-1907.880246127,-1919.14215015,-1763.107017228
gdb_33794,N#CC12CC(CCC1)N2,3.40668,1.36448,1.17114,5.033,78.83,-0.2471,0.0223,0.2694,1088.0626,0.163062,-382.076903,-382.069445,-382.068501,-382.108579,29.975,-1869.378803923,-1881.5857365,-1892.254644518,-1739.6406906641
gdb_69768,CC12CC3CC(C3)C1O2,3.02894,1.59649,1.42127,1.7429,80.72,-0.256,0.0865,0.3425,1023.9791,0.184694,-387.081657,-387.074218,-387.073274,-387.11293,31.197,-2032.8944716341,-2046.8910598791,-2058.745959907,-1889.8927006421
gdb_14227,CC1C2C3C1CC23C,4.59359,1.68175,1.48387,0.2662,78.94,-0.2381,0.0977,0.3357,943.4843,0.177533,-311.829377,-311.821918,-311.820973,-311.860398,30.025,-1915.1104048251,-1928.205890146,-1939.467794169,-1781.333643642
gdb_44140,O=C1CC2C(C3CC3)N12,3.21336,1.21391,1.06454,3.9285,76.59,-0.2424,-0.0077,0.2347,1180.4847,0.147788,-401.912561,-401.904672,-401.903728,-401.945663,30.231,-1778.52365834,-1789.571581794,-1799.647493807,-1656.4179370481
gdb_80407,CC12CC(C1)C(O)C2=O,2.50053,1.74299,1.28562,2.2265,75.03,-0.2334,-0.0151,0.2183,1034.9653,0.159507,-423.037858,-423.029585,-423.028641,-423.070354,32.291,-1869.0769720941,-1880.7724848361,-1891.441392854,-1739.9575827091
gdb_17257,C1OC11CC2CC1O2,4.39548,1.88836,1.84935,0.6187,63.48,-0.2441,0.0821,0.3261,776.9255,0.131866,-383.690755,-383.684661,-383.683716,-383.720793,24.677,-1555.4573865291,-1565.8539556411,-1574.743875644,-1447.293660199
gdb_100672,CCC(C)(C)C(C)CO,2.64273,0.92759,0.84444,1.2675,91.82,-0.2612,0.0764,0.3376,1570.279,0.249254,-390.69484,-390.682844,-390.6819,-390.731254,45.022,-2416.6444630391,-2433.1128092351,-2448.525685293,-2236.7558305
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_79435,CC1C2C3CC2C(=O)C13,2.82383,1.71146,1.32682,3.1873,78.97,-0.2285,-0.0008,0.2276,1014.2756,0.161126,-385.877448,-385.870296,-385.869351,-385.908724,29.283,-1905.0941061671,-1917.4936840071,-1928.161964516,-1775.4651794741
gdb_70928,CC12CC3(C1)COCC23,3.36074,1.44181,1.23773,1.814,83.01,-0.2399,0.0921,0.332,1090.4344,0.184288,-387.026341,-387.018601,-387.017657,-387.058248,31.431,-1998.1831837901,-2011.9908918261,-2023.845791854,-1855.5792535041
gdb_90643,CC1OC2C1C2(O)C#C,3.97107,1.11186,1.02142,2.0066,75.99,-0.2308,0.0233,0.2541,1203.1872,0.133123,-421.742943,-421.734302,-421.733358,-421.775768,33.359,-1684.3577752731,-1694.0452592151,-1703.528175223,-1568.8157981211
gdb_67805,CC12C=CC3CN1C23C,2.29315,2.00782,1.54961,1.3726,83.5,-0.2197,0.0082,0.2278,983.6638,0.171131,-365.981742,-365.973663,-365.972718,-366.013617,32.504,-1958.2685913181,-1970.9750210591,-1982.236297573,-1822.2779783831
gdb_27941,C(=O)c1c(oc(n1)N)N,2.57629,1.40416,0.91068,6.1144,70.97,-0.2021,-0.0267,0.1754,1186.5668,0.101499,-470.049131,-470.040883,-470.039939,-470.081844,30.433,-1430.680986933,-1437.947541153,-1445.651469146,-1334.200850674
gdb_23517,ON=C1C2C3C4C3C1C24,4.66029,1.31316,1.24611,1.2622,75.47,-0.2372,0.0154,0.2525,1008.5528,0.125393,-400.621017,-400.614449,-400.613504,-400.651914,27.014,-1595.919794358,-1606.019551713,-1614.908844207,-1485.801377493
gdb_8390,CN1CC11CC(O)C1,4.74613,1.2578,1.16297,1.2245,72.38,-0.2271,0.0753,0.3024,1087.3311,0.164514,-365.015489,-365.00725,-365.006306,-365.047912,31.464,-1746.617335726,-1758.333556265,-1769.003091792,-1619.841692456
gdb_72537,CC12CCC(CC1)CO2,2.47274,1.61923,1.59781,1.4152,83.75,-0.2313,0.07,0.3013,1040.521,0.208788,-388.324047,-388.315822,-388.314878,-388.357002,33.199,-2184.6537582301,-2199.9342298891,-2212.975121927,-2029.3364956041
gdb_69964,CC12CCN1C1CC21O,2.48693,1.85721,1.3801,2.4227,78.03,-0.209,0.0711,0.2801,1008.9233,0.170497,-403.078379,-403.07017,-403.069226,-403.110327,33.325,-1882.233325788,-1894.8575518501,-1906.119455873,-1746.032497338
gdb_85095,CC1NC(=N)C1(N)C#N,1.95255,1.63578,1.22875,5.236,75.38,-0.2502,-0.0021,0.248,1100.436,0.13566,-414.185964,-414.176481,-414.175537,-414.220131,34.369,-1640.607220284,-1649.7650866301,-1659.248002638,-1525.186979878
gdb_49904,N=CN1CC(C#N)C1=O,3.76025,1.05505,0.90634,6.2507,72.11,-0.2725,-0.0444,0.2281,1235.5221,0.101216,-432.891922,-432.883624,-432.88268,-432.925691,28.706,-1468.706777315,-1475.942583594,-1483.646511587,-1373.145314232
gdb_17442,CC12CN1C1C(O)C21,4.05368,1.77465,1.67486,1.2259,68.02,-0.2181,0.0627,0.2808,850.6129,0.141554,-363.765834,-363.758512,-363.757568,-363.79683,28.97,-1590.299196245,-1600.813737049,-1610.297280566,-1475.999059404
gdb_60932,OC(C=O)C1C(O)C1O,2.75053,1.14665,0.93809,3.8282,65.29,-0.2448,-0.0294,0.2154,1241.5953,0.133216,-496.069766,-496.06044,-496.059496,-496.104282,34.043,-1616.0904436541,-1625.3468289131,-1634.829744921,-1501.0975368771
gdb_2533,CCC(OC)C#C,3.25634,2.09504,1.3522,0.8236,66.75,-0.2624,0.039,0.3014,916.5282,0.145426,-309.676929,-309.668207,-309.667263,-309.709861,30.661,-1586.962730892,-1596.598759096,-1606.082930122,-1476.627195913
gdb_88206,CN1CC11CCCOC1,3.27382,1.19983,1.03577,2.0953,82.78,-0.2224,0.0792,0.3016,1249.7631,0.195641,-404.326133,-404.317567,-404.316623,-404.358971,33.692,-2037.3585706601,-2051.5358814971,-2063.98377753,-1888.345263448
gdb_120628,CCC1(O)CC1CCO,3.26334,0.72494,0.66084,1.6655,82.97,-0.2497,0.0732,0.3229,1787.6171,0.203183,-425.409077,-425.39809,-425.397145,-425.445495,40.085,-2101.3349957371,-2114.8816600291,-2127.921924558,-1947.934773106
gdb_50469,O=CC1CCC(=O)OC1,4.39677,0.94577,0.81885,2.5024,69.96,-0.268,-0.045,0.223,1334.31,0.135867,-459.012496,-459.004046,-459.003102,-459.046769,30.088,-1716.8288559871,-1726.635566639,-1736.118482647,-1601.939488195
gdb_63269,CC1(O)CC(=O)C1(C)C,2.06451,1.49285,1.35413,3.0271,78.54,-0.2322,-0.0154,0.2168,1123.7954,0.178558,-424.244659,-424.234418,-424.233474,-424.278975,38.872,-1998.5038408891,-2010.741521407,-2022.596421435,-1857.155556112
gdb_68890,CC12CC1(C)N=COC2,2.3808,1.82787,1.25855,2.0265,79.65,-0.2281,0.0201,0.2482,1061.6087,0.171107,-403.157639,-403.149018,-403.148074,-403.190285,33.445,-1931.9696891281,-1944.3353814821,-1955.597285505,-1796.2068619601
gdb_68937,CC12CC1(C=O)C(=O)C2,2.19329,1.68487,1.16064,3.2095,75.59,-0.245,-0.0406,0.2044,1081.5308,0.133898,-421.838703,-421.830103,-421.829159,-421.871925,31.819,-1744.4480371131,-1754.1612489241,-1763.6441649321,-1629.155181034
gdb_2232,CC12CC1CC=C2,4.59327,2.69953,2.15574,0.1828,68.85,-0.223,0.0254,0.2484,683.4703,0.149586,-272.587161,-272.5808,-272.579856,-272.616798,25.428,-1667.308355743,-1678.4265602051,-1687.910731231,-1555.161202281
gdb_121792,CC(C)(CCCO)C#N,3.19038,0.7046,0.6678,3.5245,83.06,-0.2738,0.0432,0.317,1758.6112,0.191916,-404.368158,-404.357015,-404.356071,-404.404776,39.76,-2063.7296363851,-2076.2898565291,-2088.737752562,-1917.0883131931
gdb_45984,C1CC(=O)C=CCC1=O,2.85551,1.33516,0.98482,2.6845,76.35,-0.2478,-0.0624,0.1854,1168.5961,0.136454,-421.873872,-421.865804,-421.86486,-421.907448,29.94,-1766.5169011341,-1776.563947733,-1786.046863741,-1651.446183241
gdb_60872,CC(C=O)C1(CO1)C#N,2.63419,1.35629,1.02773,1.8855,69.49,-0.2749,-0.0516,0.2233,1145.116,0.121232,-437.877855,-437.868599,-437.867654,-437.912557,32.434,-1620.4120981371,-1628.8244837911,-1637.713776285,-1512.425329345
gdb_89809,OC1CC2(CC2)N2CC12,3.1487,1.38027,1.14711,1.9567,78.66,-0.2304,0.0666,0.2971,1122.6994,0.172027,-403.110533,-403.102536,-403.101592,-403.142757,32.269,-1902.410250174,-1915.167508144,-1926.429412167,-1766.3826142081
gdb_63323,CC1(O)CC(=O)C2OC12,2.66355,1.52433,1.25733,3.1471,67.76,-0.244,-0.0299,0.2141,1037.425,0.134084,-458.970487,-458.962158,-458.961214,-459.003168,31.985,-1690.4678304061,-1700.3504696471,-1709.833385655,-1574.579468286
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_8801,CCC(=O)C(=O)OC,5.14521,1.15665,0.9611,1.1722,62.57,-0.2506,-0.0685,0.1821,1205.4429,0.127308,-420.923548,-420.914173,-420.913229,-420.958907,31.079,-1564.861236403,-1573.198320977,-1582.088868489,-1459.78046179
gdb_132727,Cc1c(nccc1F)C,2.31524,1.75579,1.01101,1.0592,78.3,-0.2506,-0.0122,0.2384,1129.2595,0.1356,-426.050296,-426.041966,-426.041022,-426.083266,30.99,-1768.3937805531,-1778.2764197941,-1787.759335802,-1652.97793271
gdb_12990,CC12OC1CCC2=O,2.78831,2.56027,1.56974,2.7698,64.23,-0.2389,-0.0262,0.2127,829.471,0.13014,-383.762077,-383.754751,-383.753807,-383.793542,27.516,-1600.212583427,-1609.836061451,-1618.726608963,-1492.94431244
gdb_91818,CC12NC1CC(O)C=C2,3.34159,1.22853,1.03796,1.9163,80.54,-0.2377,0.0077,0.2454,1206.8944,0.171881,-403.135157,-403.126678,-403.125734,-403.167884,33.572,-1917.86203179,-1930.3168304221,-1941.578734445,-1782.1500328511
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_64309,CC1(C(=O)C=CCN1)C,2.22825,1.75328,1.26251,2.9568,81.16,-0.2125,-0.0499,0.1626,1080.15,0.171165,-403.178798,-403.169914,-403.16897,-403.211884,34.403,-1945.247152059,-1957.4478095461,-1968.709713569,-1809.760428851
gdb_96969,CN=C1OC2CC1C2=O,3.52316,1.23718,1.16751,2.6444,73.28,-0.2391,-0.0343,0.2048,1106.0486,0.124295,-437.878182,-437.87041,-437.869466,-437.911008,28.819,-1620.61729358,-1629.96090259,-1638.850822593,-1511.453317904
gdb_90533,CC1OC2C(NC12)C#N,4.67266,1.06267,0.98161,3.2482,73.37,-0.2544,0.0061,0.2604,1207.3144,0.136362,-417.972262,-417.964167,-417.963223,-418.005171,30.229,-1667.382401805,-1677.411878152,-1686.8947941601,-1551.5329452431
gdb_10806,CC1=CNC(=O)CC1,4.86867,1.47278,1.1728,3.2985,72.69,-0.209,0.0008,0.2098,1012.6748,0.14369,-363.924897,-363.917307,-363.916362,-363.956664,28.741,-1690.112660312,-1700.459028704,-1709.941944712,-1576.29633291
gdb_26746,Cc1c(n2c(n1)CC2)C,2.99667,1.49405,1.02294,3.4972,85.1,-0.198,0.0473,0.2453,1186.18,0.159933,-382.090785,-382.081816,-382.080871,-382.125579,31.947,-1878.089883861,-1889.3486503391,-1900.016930848,-1750.3083436641
gdb_120850,CCCN1CC1CCO,2.40546,0.75515,0.61546,0.7578,87.27,-0.222,0.0769,0.299,1898.0288,0.215784,-405.514654,-405.503688,-405.502743,-405.551792,39.239,-2155.314574935,-2169.7629696601,-2183.396230194,-1995.628594651
gdb_108304,CC1CC2(CO)CCC12,2.82493,1.20734,1.00384,1.4051,85.56,-0.2574,0.0711,0.3285,1297.8246,0.205584,-388.264419,-388.254942,-388.253998,-388.298762,36.228,-2147.236651578,-2161.7314819691,-2174.772374007,-1992.7903714441
gdb_120958,CCCC1CC2CC2C1,4.43199,0.76587,0.71532,0.2777,92.52,-0.2573,0.0812,0.3385,1717.6698,0.230465,-352.365505,-352.356091,-352.355146,-352.400219,36.342,-2347.002259201,-2363.3143556561,-2377.540612195,-2179.673846806
gdb_39570,C1N=CN2C=NCCC12,3.56066,1.54102,1.13609,1.2545,79.37,-0.22,-0.0028,0.2172,1050.2912,0.152355,-398.160265,-398.153229,-398.152285,-398.191939,27.424,-1773.085037837,-1784.667598959,-1794.743510972,-1649.723043527
gdb_12169,OC1C(OC1=N)C#C,3.8287,1.54049,1.19585,1.6869,62.98,-0.2689,0.001,0.2699,956.8018,0.093577,-398.548468,-398.540643,-398.539699,-398.580903,27.972,-1317.9094620161,-1324.553527308,-1331.665086805,-1230.998210498
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_105994,COC12C3C4C1C2(C)N34,2.7734,1.64966,1.26907,2.3753,75.53,-0.2032,0.0702,0.2734,1046.2018,0.145604,-401.814671,-401.806374,-401.80543,-401.847489,31.327,-1717.09680233,-1727.8887021121,-1737.964614125,-1594.8128684821
gdb_63694,CC1(C)CC2(C)COC12,2.42945,1.55131,1.19888,1.7232,85.24,-0.2373,0.0726,0.3099,1169.1512,0.204352,-388.27268,-388.263242,-388.262298,-388.30616,36.856,-2152.420503427,-2166.9398066691,-2179.980698707,-1997.432683026
gdb_93035,CC1CC=CC2NC2C1,2.72714,1.43774,1.09993,1.5643,86.8,-0.2361,0.0131,0.2492,1184.0387,0.196881,-367.199396,-367.191153,-367.190209,-367.23174,33.416,-2094.50581529,-2108.8864390431,-2121.334335076,-1945.4385423041
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_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_128638,COc1nc(on1)OC,6.72975,0.9257,0.82225,2.0054,64.8,-0.2498,0.0104,0.2602,1356.0396,0.112122,-491.071594,-491.063071,-491.062127,-491.105287,29.31,-1456.7050401811,-1464.68758217,-1472.984506168,-1354.206465103
gdb_98785,CCC(=O)N1CC=CC1,4.04628,1.01779,0.82984,3.6206,81.75,-0.2295,0.0106,0.2401,1402.513,0.170977,-403.195716,-403.186504,-403.185559,-403.23046,33.274,-1955.863349321,-1967.858183856,-1979.11946037,-1821.417036035
gdb_61365,CC(OC(=O)C#N)C=O,3.78307,0.84288,0.76391,1.8725,65.19,-0.2843,-0.0819,0.2024,1427.0069,0.097283,-473.859499,-473.850086,-473.849141,-473.895244,31.285,-1472.5603100841,-1479.096443828,-1486.799744312,-1378.342971279
gdb_97510,CCC#CC(=O)N1CC1,3.30609,0.78899,0.65543,3.8285,85.42,-0.2491,-0.0319,0.2172,1721.3063,0.14605,-401.92092,-401.911114,-401.91017,-401.957647,33.696,-1783.7690060711,-1793.6139947721,-1803.689906785,-1663.9380049041
gdb_35395,C#CC1CC2C3OC3C12,3.06517,1.59648,1.33173,2.2223,76.77,-0.2435,0.0481,0.2916,986.7712,0.135498,-384.587545,-384.580174,-384.57923,-384.619278,29.536,-1723.519984454,-1734.0050323351,-1743.487948343,-1607.5487911461
gdb_106586,OCC12NC(C=C1)C2O,2.7637,1.4292,1.27448,1.4298,71.62,-0.2424,-0.0084,0.234,1053.1435,0.148583,-439.022897,-439.015019,-439.014074,-439.055174,31.376,-1711.084638601,-1722.1388371451,-1732.214121649,-1588.205198712
gdb_110954,CCC1C2CC1(O)C2=O,2.73175,1.20688,1.04253,1.9203,76.28,-0.2399,0.0064,0.2463,1235.104,0.157686,-422.994278,-422.985064,-422.984119,-423.028685,33.873,-1841.7301298741,-1852.8351566471,-1863.5034371561,-1713.8099101881
gdb_121334,OCCC1CCCC1=O,3.27264,0.92368,0.75944,3.0107,78.64,-0.2375,-0.0183,0.2192,1515.2459,0.182497,-424.260682,-424.251213,-424.250269,-424.295736,34.759,-2008.558417596,-2021.280535062,-2033.13543509,-1867.673234461
gdb_40983,C1CC23C1C1C2C=CC31,3.94054,1.57542,1.49931,0.3583,84.85,-0.2184,0.0047,0.2231,951.3037,0.16118,-348.633409,-348.627067,-348.626122,-348.663551,28.038,-1888.633290079,-1901.5417777181,-1912.210058227,-1758.548791852
gdb_70500,OC12CC1CC=C2C#C,2.73401,1.52421,1.13188,1.0641,83.29,-0.2241,-0.022,0.2021,1091.1572,0.134828,-384.655305,-384.647056,-384.646112,-384.687691,32.433,-1766.039994294,-1775.974089273,-1785.457005281,-1650.478564363
gdb_50859,N=COC(=O)CC1CO1,5.67943,0.69951,0.666,1.8908,68.93,-0.2769,-0.027,0.2499,1647.8834,0.122142,-475.026856,-475.017729,-475.016784,-475.062738,30.987,-1577.2357138831,-1585.728420689,-1594.617713183,-1469.733382039
gdb_68672,CC12CC(CCO1)C2=O,2.25858,1.86213,1.43448,3.1045,75.22,-0.2214,-0.0169,0.2045,1004.1262,0.159698,-423.032981,-423.024901,-423.023957,-423.065225,31.488,-1866.0166107011,-1877.8332326801,-1888.502140698,-1736.7390890481
gdb_43947,N=C1OC23CN(CC2)C13,3.46515,1.50281,1.46084,2.4692,74.1,-0.2401,-0.0046,0.2355,954.21,0.13758,-417.867404,-417.860674,-417.85973,-417.898292,27.854,-1601.583063083,-1612.469089215,-1621.952005223,-1484.465410832
gdb_112877,CCC1CC(C)OC1=O,2.47536,1.28017,1.03182,4.1655,78.35,-0.2576,0.0162,0.2738,1272.1802,0.18257,-424.290578,-424.281172,-424.280227,-424.325358,34.588,-2027.3184266601,-2040.0800771931,-2051.9343497121,-1886.2613060591
gdb_29157,NC1=COC(=N)C(N)=C1,3.13386,1.39517,0.96765,2.7876,80.87,-0.1749,-0.0215,0.1534,1159.5858,0.126211,-434.097084,-434.088961,-434.088016,-434.12925,32.154,-1597.105158859,-1606.227884701,-1615.117177195,-1487.166837077
gdb_22390,ON=C1CN2CC1(O)C2,2.75184,1.53509,1.15689,1.3568,71.91,-0.2371,0.0055,0.2426,1059.1525,0.136691,-455.061988,-455.054242,-455.053298,-455.093953,30.735,-1587.010421576,-1597.258271055,-1606.741187063,-1470.312572846
gdb_6909,CC1(CN1CC#C)C,4.07586,1.36317,1.24988,0.9192,77.7,-0.2256,0.04,0.2656,1055.3957,0.162512,-327.86451,-327.855358,-327.854414,-327.897702,34.212,-1788.552507178,-1799.6964395091,-1810.365975036,-1662.515442001
gdb_93884,CC1CCC(C)N1C=O,1.98794,1.59058,1.07865,4.0397,83.07,-0.2355,0.0285,0.264,1224.8522,0.194897,-404.402018,-404.392618,-404.391674,-404.436241,35.316,-2084.9770911251,-2098.6310594561,-2111.078955489,-1936.8328838781
gdb_129320,N=C1ON=NC=C1C#C,3.17759,1.50812,1.02272,2.6337,76.94,-0.2606,-0.1133,0.1473,1048.1166,0.075766,-431.58598,-431.578371,-431.577427,-431.61837,27.914,-1277.068038751,-1282.959093243,-1289.477029226,-1194.012202529
gdb_91475,NC1CN2CC1(C2)C#N,2.60735,1.65197,1.23142,3.3237,75.95,-0.2445,0.0191,0.2636,1034.11,0.151064,-398.100956,-398.093317,-398.092373,-398.132868,30.208,-1735.868106556,-1747.0722797511,-1757.148191764,-1612.655459388
gdb_45812,O=C1NC=NC2CC2N1,2.95405,1.62529,1.11648,1.6325,72.42,-0.2395,-0.0012,0.2383,1040.4173,0.128206,-434.097425,-434.090227,-434.089283,-434.129271,28.013,-1597.319139428,-1607.022311095,-1615.912231098,-1487.180014766
gdb_71345,CC12OC3C1C1(CC1)C23,3.36697,1.48485,1.20654,1.7304,79.78,-0.2266,0.0944,0.321,1071.7271,0.158045,-385.783204,-385.775523,-385.774579,-385.814967,31.162,-1845.9551479711,-1858.02277355,-1868.691681568,-1716.631818161
gdb_30834,CCc1c(nc([nH]1)O)O,2.46759,1.29376,0.89597,1.5553,72.02,-0.1783,0.0553,0.2337,1282.1446,0.136122,-455.196953,-455.187803,-455.186859,-455.231092,33.619,-1671.7021737611,-1681.069000604,-1690.5519166121,-1556.3685295971
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_1413,CC(NC=O)C#C,5.12611,1.62042,1.38625,3.32,61.02,-0.2533,0.0207,0.274,866.1768,0.111518,-324.569051,-324.561042,-324.560098,-324.60211,27.757,-1371.00676356,-1378.42391994,-1386.129102951,-1280.499257963
gdb_35601,C#CC1CN=C2CCN12,2.63778,1.68522,1.23974,2.3423,78.75,-0.2265,0.0121,0.2385,1030.4712,0.137219,-380.817965,-380.810278,-380.809334,-380.850152,29.667,-1707.235498395,-1717.521625923,-1727.004541931,-1591.189004007
gdb_90039,CC12CC3(CC(O)C13)C2,2.88814,1.47239,1.22013,1.3028,84.94,-0.2252,0.0645,0.2898,1113.9812,0.18214,-386.973994,-386.965723,-386.964779,-387.006085,33.775,-1965.3349701671,-1978.8094709241,-1990.664370952,-1822.8465015371
gdb_127228,Cc1cn(nnc1=O)C,3.1015,1.42693,0.98933,7.0162,77.67,-0.2281,-0.0549,0.1732,1159.7865,0.123723,-434.068629,-434.060103,-434.059159,-434.102142,30.557,-1579.249390264,-1588.1192299791,-1597.009149982,-1470.156323105
gdb_8151,CC12CC1CC(O)C2,3.598,1.71414,1.56398,1.3978,74.37,-0.2522,0.0747,0.3269,927.6928,0.17808,-349.011784,-349.00401,-349.003065,-349.04316,31.117,-1892.896586225,-1905.7937787021,-1917.055682725,-1759.0865670651
gdb_63589,CC1(O)CC11CCCC1,2.826,1.24036,1.07942,1.1865,85.86,-0.2462,0.0745,0.3207,1254.8751,0.205907,-388.297923,-388.288652,-388.287707,-388.331659,36.589,-2168.2607131141,-2182.884810359,-2195.925074888,-2013.433535017
gdb_58929,CC(O)C12OC3C1NC23,2.89877,1.62816,1.24811,2.7435,71.39,-0.2482,0.0419,0.29,1026.4705,0.14651,-438.965131,-438.957072,-438.956128,-438.997963,31.202,-1674.8359537071,-1685.776573122,-1695.852485135,-1552.3047813131
gdb_84040,OC1C2CCOCCC12,2.61146,1.41001,1.14923,2.1178,78.33,-0.2323,0.0721,0.3043,1147.0827,0.184677,-424.209653,-424.201451,-424.200507,-424.242073,32.755,-1976.5372608351,-1990.054432204,-2001.909332232,-1833.9992189941
gdb_17953,OC12C3OC1COC23,3.3918,2.34131,2.12719,2.1787,55.9,-0.2197,0.0604,0.2801,699.7462,0.107495,-419.609618,-419.603505,-419.602561,-419.639548,24.224,-1368.2099559471,-1376.816869391,-1384.521424893,-1273.093396745
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_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_119400,CCCC12CC(CC1)O2,3.84235,0.96288,0.9187,1.451,85.42,-0.2395,0.0856,0.3251,1424.3977,0.206761,-388.2862,-388.277351,-388.276407,-388.320023,34.477,-2160.9044251071,-2175.7933311501,-2188.834223188,-2006.1318402931
gdb_36906,C1CC1OC1CC2NC12,3.63673,1.1685,1.02582,2.2227,78.88,-0.2231,0.0784,0.3015,1224.6017,0.171246,-403.067281,-403.059063,-403.058119,-403.100784,31.796,-1875.269230906,-1887.887809387,-1899.14971341,-1740.044178951
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_67386,CC12C3CC1OC(=O)C23,2.84428,1.61454,1.43083,4.8625,71.79,-0.2542,0.011,0.2652,976.8866,0.137361,-421.847698,-421.840555,-421.839611,-421.879112,28.298,-1750.0924805681,-1760.7199729921,-1770.202889,-1633.6650882171
gdb_99512,COC(C#N)C(=O)OC,2.62319,1.14205,0.86221,3.0093,67.02,-0.2921,-0.0137,0.2784,1340.6513,0.121115,-475.039666,-475.029514,-475.028569,-475.076182,33.384,-1585.2741041731,-1593.123614254,-1602.012906748,-1478.1696130351
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_121957,CC(CCCO)CC#N,5.48973,0.52124,0.49821,4.8642,83.79,-0.2718,0.0346,0.3064,2162.7936,0.192327,-404.369063,-404.357975,-404.357031,-404.40639,38.702,-2064.29753203,-2076.8922651691,-2089.340161202,-1918.101112719
gdb_39639,C1CC(O1)C1=NCCO1,4.2319,1.0899,0.96714,1.2203,73.09,-0.2452,0.0114,0.2566,1252.0276,0.149277,-439.07752,-439.069351,-439.068407,-439.111969,28.773,-1745.361062708,-1756.232656133,-1766.308568146,-1623.844572367
gdb_84152,CC1=CC(O)C2OC2C1,2.4823,1.54834,1.07539,2.4971,77.23,-0.2435,0.0161,0.2596,1152.8686,0.159606,-423.026897,-423.01857,-423.017626,-423.059663,32.276,-1862.1988459451,-1873.860473201,-1884.5293812191,-1733.24888399
gdb_127863,CN=c1cn[nH]cc1O,2.52232,1.58289,0.97852,4.4041,81.93,-0.1888,-0.0261,0.1627,1155.4308,0.125302,-434.058028,-434.049756,-434.048812,-434.090771,31.04,-1572.597167355,-1581.626394356,-1590.516314359,-1463.020918266
gdb_5159,c1coc(n1)NC=N,6.2125,1.45952,1.18186,3.5362,64.51,-0.213,-0.0022,0.2108,944.0356,0.097477,-394.805018,-394.798165,-394.797221,-394.836808,24.542,-1318.021786127,-1325.275162658,-1332.386722155,-1230.345601138
gdb_11619,CC(C)COC1CC1,4.92466,0.92832,0.87588,0.8981,79.41,-0.2429,0.0882,0.3312,1429.2902,0.198296,-350.189808,-350.180181,-350.179237,-350.224782,35.076,-2004.2656285271,-2017.7771523151,-2030.225675857,-1859.342424977
gdb_59448,CC(O)C1CC1C(N)=O,2.6375,1.16308,0.91826,4.2852,75.78,-0.2339,0.0316,0.2655,1316.4075,0.170241,-440.309159,-440.29947,-440.298526,-440.344044,36.418,-1890.3740000451,-1902.0688852781,-1913.330789301,-1755.760141856
gdb_125839,Cc1c(non1)NC=N,3.17819,1.26363,0.90929,6.3985,71.64,-0.2416,-0.032,0.2095,1215.7917,0.112469,-450.088165,-450.079729,-450.078785,-450.121977,29.895,-1442.904234744,-1450.941370016,-1459.238294014,-1340.376166743
gdb_105487,CCC1(CCO1)C(N)=O,1.88237,1.64726,1.26635,2.5448,74.54,-0.2319,0.0314,0.2632,1134.1893,0.170048,-440.313311,-440.303539,-440.302595,-440.348433,35.612,-1892.9794174131,-1904.622219399,-1915.884123422,-1758.5142788571
gdb_116300,CCC1OCOC1CC,2.45108,1.17224,0.86756,1.202,82.18,-0.2496,0.0876,0.3372,1435.6177,0.205357,-425.439823,-425.42982,-425.428875,-425.475237,36.344,-2120.628387451,-2134.792520599,-2147.832785128,-1966.598145784
gdb_85573,CC1NC(=O)CNC1=O,2.7994,1.39534,1.01899,0.6823,69.98,-0.251,0.0135,0.2645,1145.5598,0.137634,-455.222647,-455.21405,-455.213106,-455.257302,31.217,-1687.825390007,-1697.539229327,-1707.022145335,-1572.815540487
gdb_109397,C1COCCC(=C1)CO,3.05324,1.0791,0.84926,2.0581,81.69,-0.2226,0.0272,0.2498,1380.7656,0.183258,-424.222775,-424.213658,-424.212714,-424.256844,34.205,-1984.7714339331,-1997.714434567,-2009.569334595,-1843.2681544331
gdb_723,c1nncnn1,6.85315,6.3438,3.29432,0.0004,41.23,-0.2475,-0.1121,0.1355,369.6437,0.051463,-296.285473,-296.281268,-296.280324,-296.312924,14.117,-788.113025951,-792.584027576,-796.731862066,-735.972675632
gdb_69790,CC12CN1C1CC1C2=O,2.55775,1.90516,1.32058,2.1547,75.36,-0.2385,-0.0288,0.2097,993.1903,0.147971,-401.92945,-401.921717,-401.920773,-401.961387,30.51,-1789.121657841,-1800.2674726991,-1810.343384712,-1666.284888564
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_133064,CCc1ccnc(n1)F,2.94682,1.26036,0.93864,3.6673,73.29,-0.2631,-0.0476,0.2156,1217.3842,0.125269,-442.106343,-442.098548,-442.097603,-442.139623,28.561,-1654.959606132,-1664.2887824351,-1673.178074929,-1546.115660046
gdb_60028,CC(C)OC(C=O)C#C,2.21975,1.09885,0.78835,2.701,79.65,-0.25,-0.0357,0.2143,1466.9683,0.153643,-422.989583,-422.97878,-422.977836,-423.026737,37.671,-1838.7839751191,-1848.891890091,-1859.5607981091,-1712.5875226561
gdb_31619,Cc1cc(n(c1)C)OC,2.50029,1.32798,0.88181,1.2523,84.65,-0.1746,0.0633,0.2379,1350.2726,0.169941,-403.178843,-403.168796,-403.167852,-403.214237,35.553,-1945.275389964,-1956.746254484,-1968.008158507,-1811.2369575281
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_72503,OC12COC(C1)OCC2,2.63346,1.76404,1.47654,2.2081,69.38,-0.2535,0.0633,0.3168,956.382,0.161755,-460.175809,-460.168491,-460.167546,-460.206999,30.18,-1818.9666133901,-1831.260769718,-1841.929050227,-1688.771673579
gdb_57378,CC(C)(C)C12CC(C1)C2,2.62437,1.28204,1.28204,0.1385,92.24,-0.2786,0.0756,0.3542,1211.437,0.228369,-352.321662,-352.312099,-352.311155,-352.355561,38.229,-2319.490382114,-2335.7089797281,-2349.935863776,-2151.6505498841
gdb_60433,CC([NH3+])COCC([O-])=O,2.49575,1.11594,0.9962,6.5976,72.05,-0.2395,0.0307,0.2702,1291.833,0.170015,-477.445016,-477.435259,-477.434315,-477.479993,35.715,-1838.9496374951,-1850.601224607,-1861.8631286301,-1704.137486462
gdb_95453,CN1CCN=C1C1CO1,2.86911,1.39745,1.0137,1.8145,77.79,-0.2107,0.0156,0.2263,1191.5777,0.160132,-419.189104,-419.180395,-419.179451,-419.223102,31.406,-1803.110088469,-1814.531379778,-1825.200287796,-1674.573027436
gdb_42720,O=C1C2C=CC1C21CN1,2.80535,1.74637,1.38916,2.0227,74.17,-0.2459,-0.0042,0.2418,947.5818,0.125162,-400.696978,-400.689997,-400.689053,-400.7282,28.034,-1643.5860055071,-1653.4266016451,-1662.316521648,-1533.6715290671
gdb_40478,C1NC1C12NC3C1OC23,3.84198,1.32732,1.2041,1.2514,72.22,-0.2318,0.0557,0.2874,1052.7956,0.136931,-417.853343,-417.846278,-417.845334,-417.885186,27.803,-1592.759659034,-1603.435469651,-1612.918385659,-1476.241277878
gdb_56058,CC(=O)OC=NCC#C,3.84141,0.78733,0.65868,0.6211,75.31,-0.2665,-0.02,0.2465,1640.8612,0.120186,-437.882621,-437.872664,-437.87172,-437.91891,33.968,-1623.402806031,-1631.375307876,-1640.265227879,-1516.411894022
gdb_49609,N=CN1C2CC2OC1=O,3.03162,1.60128,1.12958,6.2591,68.17,-0.2502,-0.0093,0.2408,1032.0588,0.113605,-453.964526,-453.957083,-453.956138,-453.996936,27.626,-1526.194759332,-1534.85563855,-1543.151935039,-1423.147113879
gdb_102099,CC1NC1C(CO)C=O,2.51012,1.09642,0.91721,4.8816,76.17,-0.2374,-0.0083,0.2291,1353.694,0.168739,-440.257095,-440.246975,-440.246031,-440.292584,36.139,-1857.703371469,-1869.1278003231,-1880.389704346,-1723.468528716
gdb_98294,CNC(=O)C(C)C1CN1,2.64149,1.01923,0.86423,4.2777,80.34,-0.2358,0.0307,0.2665,1442.528,0.181834,-420.413981,-420.403499,-420.402555,-420.450671,36.851,-1943.879809948,-1955.965633288,-1967.820533316,-1803.661041371
gdb_65506,CC1(CC2CN12)C1CO1,2.89964,1.41402,1.26363,2.7887,78.12,-0.2356,0.0862,0.3218,1090.5432,0.170511,-403.077025,-403.068702,-403.067758,-403.10969,32.5,-1881.383678602,-1893.936368638,-1905.198272661,-1745.6327741051
gdb_102346,COC(CO)(C#C)C#N,1.73962,1.58936,1.19464,3.8128,71.4,-0.2785,-0.0128,0.2658,1132.7616,0.120247,-437.828187,-437.818059,-437.817115,-437.863259,35.577,-1589.2449811251,-1597.110178931,-1606.000098934,-1481.490390663
gdb_58533,CC(C)C1(C)COC1=O,2.07632,1.42722,1.36926,3.9082,77.33,-0.2652,0.0136,0.2788,1140.0465,0.181198,-424.263665,-424.253922,-424.252978,-424.298054,36.169,-2010.4302769431,-2022.9804569431,-2034.835356971,-1869.1278003231
gdb_70715,OC12CC1CNCC2=O,2.28685,1.87138,1.23722,2.1513,72.39,-0.2269,-0.0247,0.2022,1026.4482,0.149225,-439.086844,-439.079008,-439.078064,-439.118927,31.114,-1751.211956624,-1762.2925105461,-1772.368422559,-1628.2107799891
gdb_129852,NC1=CC(OC=N)=NO1,7.43505,0.84217,0.75875,3.8425,69.48,-0.2282,-0.0047,0.2235,1403.893,0.101077,-469.993231,-469.985065,-469.98412,-470.026685,29.378,-1395.603233833,-1402.921243791,-1410.624544275,-1299.588081743
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_105335,OCC1(CC2CN12)C#C,2.49864,1.48871,1.16467,0.9872,77.59,-0.2422,0.0279,0.2701,1104.6355,0.146407,-401.853085,-401.84444,-401.843496,-401.886126,33.344,-1741.2019330561,-1751.7754597061,-1761.851371719,-1619.0579337151
gdb_6208,CC1=CCC(C1)(C)C,3.57921,1.43551,1.3424,0.2497,83.92,-0.2246,0.0357,0.2603,1081.1796,0.19971,-313.102811,-313.093992,-313.093048,-313.135424,34.357,-2086.350080817,-2100.3692593861,-2112.817782928,-1940.20135219
gdb_98051,CC#CC(=O)C(=N)NC,4.05504,0.78768,0.66504,2.02,83.39,-0.2246,-0.076,0.1486,1679.8188,0.133346,-418.007022,-417.996136,-417.995192,-418.046071,35.607,-1689.194614645,-1697.472713373,-1706.955629381,-1577.198063343
gdb_64711,CC1(CC#N)CC2CC12,3.6824,1.08274,1.0147,4.0648,82.46,-0.2691,0.0328,0.3019,1239.796,0.170991,-366.005242,-365.996572,-365.995627,-366.038418,33.506,-1973.015052818,-1985.3506247401,-1996.611901254,-1837.840829092
gdb_17981,C#CC1NC2COC12,4.14047,1.77255,1.50801,2.5777,66.78,-0.2348,0.0314,0.2661,852.3562,0.118877,-362.565691,-362.558735,-362.557791,-362.597018,26.476,-1465.050282372,-1474.0173859821,-1482.314937489,-1364.328812782
gdb_19428,C1CC11COC2CC12,3.90889,1.92637,1.60861,1.3945,70.91,-0.2254,0.0883,0.3137,853.8872,0.155251,-347.77327,-347.766527,-347.765583,-347.80394,27.256,-1743.5695245131,-1755.336573281,-1765.413112803,-1622.6874457711
gdb_50036,O=CC1OC11CCC=C1,3.60451,1.05577,0.96786,3.1866,77.14,-0.2485,-0.0413,0.2073,1245.3032,0.134989,-421.828399,-421.820245,-421.819301,-421.86228,29.987,-1737.982184377,-1747.975265202,-1757.45818121,-1623.102856729
gdb_65444,CC1(CN1CC=O)C#C,3.81,0.81709,0.76153,2.5725,80.8,-0.2437,-0.0275,0.2162,1507.5732,0.143177,-401.886871,-401.876969,-401.876025,-401.922366,35.457,-1762.40295213,-1772.187699967,-1782.2636119801,-1641.798859875
gdb_103849,CC1(CO)OC1C1CO1,4.13106,0.95847,0.88989,2.515,72.11,-0.2605,0.0685,0.329,1342.4383,0.157031,-460.114174,-460.10481,-460.103865,-460.148624,34.235,-1780.2900961751,-1791.300369089,-1801.968649598,-1652.140835704
gdb_103621,CC1(CO)CC(O)C1O,2.68616,1.15888,0.9833,2.0299,74.08,-0.2495,0.0523,0.3018,1275.1079,0.180451,-461.342069,-461.331891,-461.330947,-461.376849,38.116,-1922.9536398161,-1935.230225892,-1947.08512592,-1781.6404955431
gdb_50231,O=CC1CC2C3NC3C12,2.85011,1.72624,1.39016,3.2407,75.25,-0.2304,-0.0002,0.2302,963.9685,0.148261,-401.884201,-401.876867,-401.875923,-401.916069,28.963,-1760.7275031001,-1772.1236940491,-1782.199606062,-1637.8474357021
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_47259,C1CN=CNC(=O)C1=O,2.48796,1.71175,1.08387,3.3153,69.48,-0.2512,-0.0777,0.1734,1052.7212,0.114232,-453.988939,-453.981205,-453.980261,-454.02206,28.228,-1541.5141365491,-1549.992410648,-1558.289334646,-1438.9126499951
gdb_122578,COCCC1CC=CC1,5.23516,0.65102,0.60015,0.953,88.15,-0.2359,0.029,0.2649,1898.0517,0.205855,-388.294006,-388.284245,-388.283301,-388.329623,35.471,-2165.8027603611,-2180.119378196,-2193.160270234,-2012.155926693
gdb_24568,c1ccocccnc1,2.23819,1.96929,1.20994,1.1852,82.52,-0.2152,-0.0286,0.1866,1017.0633,0.125222,-400.729345,-400.721716,-400.720772,-400.761667,28.819,-1663.8965893101,-1673.330559616,-1682.220479619,-1554.6723727701
gdb_38941,C1C2OC3C2CCCC13,2.94362,1.75091,1.50177,1.8728,79.36,-0.2362,0.0784,0.3145,971.7568,0.187677,-387.086758,-387.080169,-387.079225,-387.117328,28.54,-2036.095395043,-2050.625365938,-2062.480265966,-1892.652485224
gdb_119115,CCCC1(CN1)C(C)=O,2.36164,1.12015,0.88815,2.4381,82.83,-0.2357,-0.0125,0.2233,1433.6685,0.192101,-404.352944,-404.342484,-404.34154,-404.38897,37.822,-2054.182714459,-2067.1715232501,-2079.619419283,-1907.169905939
gdb_24604,c1c(nc[nH]1)C2CCC2,4.7996,0.99919,0.89712,3.2599,81.68,-0.2145,0.0361,0.2506,1321.8884,0.162458,-382.100513,-382.092695,-382.091751,-382.134143,29.831,-1884.194291413,-1896.1753207501,-1906.844228768,-1755.6823307401
gdb_49174,O=CC1=CC2CC2CC1,3.68921,1.15952,0.97645,3.8768,85.58,-0.2421,-0.0476,0.1945,1223.1801,0.161264,-385.917045,-385.909339,-385.908395,-385.949237,30.376,-1929.94158004,-1941.9935178941,-1952.662425912,-1800.887451591
gdb_89599,CC1OC2(CC#N)CC12,4.80838,0.96559,0.89324,3.0101,76.04,-0.2485,0.0286,0.277,1316.529,0.146705,-401.928374,-401.919743,-401.918798,-401.962001,32.144,-1788.4464581571,-1799.028769933,-1809.104054437,-1666.67017909
gdb_8881,CCC(C)C(=O)CO,3.62888,1.08255,0.97654,3.0215,71.93,-0.2611,-0.023,0.2381,1284.5736,0.174404,-386.165699,-386.155785,-386.15484,-386.201274,34.907,-1852.8037811971,-1864.357476905,-1875.619380928,-1721.3726486561
gdb_96088,OC1COCC2(O)CC12,2.64601,1.50626,1.16346,1.668,70.45,-0.2439,0.0681,0.3121,1086.7403,0.159551,-460.141852,-460.133433,-460.132489,-460.174506,33.038,-1797.658290277,-1809.2615591961,-1819.9304672141,-1668.382023642
gdb_89730,CC1(O)C(O)CC11CC1,2.43657,1.42512,1.21368,1.194,78.86,-0.2488,0.0732,0.322,1143.1707,0.180165,-424.201407,-424.191732,-424.190788,-424.23508,37.466,-1971.3628216211,-1983.955672233,-1995.810572261,-1829.611048557
gdb_125749,Cc1c(noc1C=O)C,3.24544,1.2399,0.90725,5.4462,76.1,-0.2662,-0.0751,0.191,1239.3248,0.122403,-437.904232,-437.895318,-437.894374,-437.938252,31.105,-1636.96390303,-1645.590896762,-1654.480816765,-1528.5491731
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_131549,OC1CNC2=NNC=C12,3.10833,1.59528,1.09879,1.7044,71.42,-0.1957,0.0228,0.2185,1045.1569,0.127983,-434.070151,-434.062757,-434.061813,-434.10196,28.657,-1580.204458962,-1589.784638865,-1598.674558868,-1470.042116467
gdb_18305,O=C1C=CC2CCN12,3.48538,2.48445,1.6192,4.2892,66.84,-0.2415,-0.035,0.2066,776.8534,0.121662,-362.684642,-362.678503,-362.677559,-362.7149,23.806,-1539.6931054311,-1549.172883894,-1557.4704354009,-1438.30082872
gdb_82259,CC1C2OC2C=C1C#C,3.16414,1.38514,1.06512,1.6511,82.84,-0.2326,-0.0358,0.1969,1120.8415,0.135043,-384.65167,-384.643555,-384.642611,-384.68411,31.464,-1763.7589990791,-1773.777180264,-1783.260096272,-1648.231454634
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_29715,Cn1c(cc(c1O)O)O,2.52011,1.54841,0.96715,1.6204,68.03,-0.1564,0.0627,0.2191,1149.7273,0.122234,-475.035535,-475.025657,-475.024713,-475.070321,34.941,-1582.681864494,-1590.703312041,-1599.593232044,-1474.491782786
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_53785,CC(=O)C(=O)C(=O)C=O,2.32119,1.33497,1.16562,1.4006,60.46,-0.248,-0.1195,0.1285,1104.0071,0.083486,-493.726212,-493.71646,-493.715516,-493.762445,31.458,-1401.1924564961,-1406.627311945,-1413.738243933,-1314.018906216
gdb_130524,c1cncc2c1nno2,4.16451,1.70128,1.20785,1.761,68.42,-0.2732,-0.0864,0.1868,904.9685,0.080641,-431.686647,-431.680942,-431.679998,-431.716678,22.466,-1340.237487254,-1347.3233188821,-1353.841254865,-1255.701357301
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_71003,CC12CCC3(COC13)O2,3.06409,1.59587,1.41751,0.6963,76.06,-0.2436,0.0315,0.2751,998.3079,0.158738,-422.900427,-422.89285,-422.891906,-422.931832,31.063,-1782.837782715,-1794.9700417211,-1805.638949739,-1653.0337810111
gdb_128806,Cn1ccc(n1)COC,5.67442,0.79632,0.72245,1.5807,80.89,-0.2319,0.0249,0.2569,1600.1855,0.159244,-419.216535,-419.207002,-419.206058,-419.252854,32.741,-1820.323287848,-1831.227511741,-1841.896419759,-1693.242675204
gdb_112410,CC1CC(=O)CC1CO,2.40464,1.18533,0.89856,3.9365,78.26,-0.2326,-0.0104,0.2222,1338.959,0.181798,-424.259092,-424.249622,-424.248678,-424.293531,35.492,-2007.5606782861,-2020.282168243,-2032.137068271,-1866.289577116
gdb_97133,CN=C1OCC1OC=O,2.56734,1.13493,0.8292,3.7591,69.5,-0.2694,-0.0094,0.2599,1345.9178,0.122338,-475.025849,-475.0166,-475.015656,-475.061522,30.81,-1576.60381232,-1585.019963028,-1593.909883031,-1468.9703310951
gdb_19916,OCC1C2C3CC3C12,4.47895,1.46044,1.31801,1.1681,70.76,-0.2076,0.0765,0.2841,974.444,0.154174,-347.709334,-347.702014,-347.70107,-347.740962,28.791,-1703.449109089,-1714.8540851641,-1724.930624686,-1583.168183969
gdb_28706,CC1=CC=C(OC=N)O1,5.71399,0.86961,0.77501,3.3889,77.2,-0.2118,0.0024,0.2142,1442.0141,0.123634,-437.913456,-437.904952,-437.904008,-437.947492,30.355,-1642.7520460461,-1651.636318468,-1660.526238471,-1534.3473562601
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_33926,N#CC12CC1C=CCN2,3.34761,1.36977,1.15424,4.5918,78.64,-0.2281,-0.003,0.2251,1075.6433,0.138156,-380.867338,-380.859684,-380.85874,-380.899409,29.794,-1738.2175002521,-1748.5243355771,-1758.007251585,-1622.09821482
gdb_1136,CC1(CC(=O)N1)C,5.16316,1.91285,1.81172,3.9727,61.35,-0.2442,0.04,0.2842,767.4844,0.135678,-325.812885,-325.805432,-325.804488,-325.844193,27.847,-1523.672173152,-1533.2153300241,-1542.106505045,-1418.6949375241
gdb_481,CC12CCC1O2,6.49682,3.64898,2.93229,1.8535,53.26,-0.2442,0.0955,0.3397,508.8551,0.119394,-270.401391,-270.39568,-270.394736,-270.430118,21.539,-1318.250826912,-1327.1099989741,-1334.815809494,-1227.774696765
gdb_68887,OC12CC1(O)C1OCC21,2.38989,1.86936,1.42768,2.6328,67.8,-0.2311,0.0662,0.2973,954.1229,0.135605,-458.89844,-458.890669,-458.889725,-458.930318,30.596,-1645.2576894831,-1655.490478746,-1664.973394754,-1528.865437636
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_123240,C(CCOCC=O)CO,12.20238,0.37647,0.36941,3.0413,77.81,-0.2565,-0.0272,0.2293,2796.4139,0.178438,-461.352489,-461.34109,-461.340145,-461.391371,37.523,-1929.4922835961,-1941.002681183,-1952.856953702,-1790.753181241
gdb_23697,c1cnc(oc1=O)F,3.93181,2.04814,1.34665,2.3958,51.72,-0.2737,-0.0744,0.1994,786.0268,0.060836,-458.623936,-458.618107,-458.617163,-458.654188,21.23,-1132.3732484771,-1137.6035359921,-1142.936107474,-1063.979787549
gdb_125447,Cc1c(=O)onc(n1)N,3.06525,1.49659,1.01302,4.4188,68.49,-0.2426,-0.0888,0.1538,1096.2058,0.100301,-470.016831,-470.008731,-470.007787,-470.049545,29.906,-1410.412446233,-1417.771871785,-1425.475799778,-1313.932937483
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_11190,O=C1NCC(O1)C#N,5.28108,1.44463,1.2059,4.8246,55.27,-0.2869,-0.0135,0.2735,915.7375,0.085674,-414.71188,-414.705162,-414.704217,-414.743292,23.794,-1271.84779138,-1278.297328882,-1284.815264865,-1190.671972122
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_87049,CC1NC1(C#N)C1CN1,2.22676,1.42393,1.08633,4.1434,76.69,-0.2664,0.0163,0.2827,1176.8834,0.147617,-398.085269,-398.076261,-398.075316,-398.1194,32.92,-1726.024372873,-1736.369486247,-1746.444770751,-1604.204168176
gdb_17375,CC(C)C1CC2OC12,3.76129,1.53572,1.26014,1.696,74.21,-0.2496,0.078,0.3276,1034.7163,0.176116,-348.972243,-348.963972,-348.963028,-349.004815,31.448,-1868.084252856,-1880.6695733601,-1891.932104892,-1735.0247344601
gdb_125449,Cc1nc(no1)N=CN,7.06866,0.83092,0.75559,2.5854,74.91,-0.2303,-0.0164,0.2139,1458.4684,0.112701,-450.148323,-450.139597,-450.138653,-450.182433,30.377,-1480.653921166,-1488.509078828,-1496.806002826,-1378.312850847
gdb_52168,O=COCC1C2COC12,3.72495,1.00276,0.90986,5.2783,68.96,-0.2567,0.0109,0.2677,1280.4086,0.135497,-458.928799,-458.920621,-458.919677,-458.962745,29.52,-1664.3082352141,-1674.285628314,-1683.768544322,-1549.213671979
gdb_107364,COC12CC1CC(=O)C2,3.35846,1.19335,1.00828,2.4071,75.49,-0.2415,-0.0193,0.2222,1213.505,0.158253,-423.035529,-423.027,-423.026056,-423.068834,32.44,-1867.6155036331,-1879.150374071,-1889.819282089,-1739.003769029
gdb_1325,CC1(C)OC1C#N,5.31189,1.89492,1.67309,4.0657,58.67,-0.2939,-0.0007,0.2932,767.8302,0.111446,-324.578381,-324.570922,-324.569978,-324.609576,26.587,-1376.86142253,-1384.62370886,-1392.328891871,-1285.184240157
gdb_71461,CC12CC3(C#C)C(O1)C23,4.56235,1.1918,1.09821,1.5078,80.8,-0.2253,0.036,0.2614,1128.9223,0.133941,-384.598922,-384.590972,-384.590028,-384.630922,31.618,-1730.6591543471,-1740.7808745171,-1750.263790525,-1614.8555059421
gdb_24183,c1cnc2cncn2c1,4.10303,1.7457,1.22465,4.2324,78.79,-0.2106,-0.0564,0.1542,927.3887,0.105774,-395.797619,-395.791789,-395.790845,-395.827692,23.636,-1546.206648851,-1554.991774851,-1562.695702844,-1448.581936176
gdb_6887,CN1C(C=O)C1(C)C,2.86438,1.71343,1.55742,1.7442,74.56,-0.228,-0.0332,0.1947,953.8287,0.162589,-365.04913,-365.039954,-365.03901,-365.082085,33.599,-1767.727365995,-1778.8556106011,-1789.525146128,-1641.285557513
gdb_73172,CC12NCC1OC2C#C,2.4748,1.47263,1.33313,2.816,77.89,-0.2255,0.0232,0.2487,1069.3892,0.146166,-401.863272,-401.854702,-401.853757,-401.896317,32.799,-1747.594367239,-1758.214957064,-1768.290241568,-1625.452877934
gdb_37006,C1C2(CCC2)C11CCO1,3.12982,1.20023,1.18711,1.5452,83.45,-0.2191,0.0775,0.2966,1190.458,0.182556,-387.043056,-387.034561,-387.033617,-387.076666,32.51,-2008.671996725,-2022.0059354661,-2033.860835494,-1867.1367142661
gdb_8372,CC1CC11CC(=O)O1,5.13315,1.33216,1.2323,4.1902,65.68,-0.2698,0.0112,0.281,1005.7179,0.129508,-383.75566,-383.748144,-383.7472,-383.787468,28.121,-1596.185858174,-1605.6901094881,-1614.580657,-1489.1328227741
gdb_128509,COc1cnoc1CO,2.17371,1.69548,1.00994,2.5249,67.21,-0.2492,-0.0156,0.2336,1135.1596,0.123397,-474.989099,-474.980348,-474.979403,-475.023429,30.775,-1553.5428565701,-1562.27150676,-1571.160799254,-1445.066630758
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_108974,CCC1=CC2C3OC2C13,4.03873,1.17014,1.05648,2.0963,80.55,-0.2228,0.0001,0.2228,1196.3565,0.159326,-385.817478,-385.809843,-385.808899,-385.849833,30.267,-1867.4623914371,-1879.5588824301,-1890.227790448,-1738.5105469551
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_3427,O=C1NCC2NC12,4.94827,2.93994,2.08736,4.2291,53.74,-0.2328,0.0222,0.255,610.3919,0.104783,-340.646229,-340.64062,-340.639676,-340.675542,21.349,-1270.832481818,-1278.866479545,-1285.978666551,-1184.351701474
gdb_6736,CCC#CCC(C)C,5.82442,0.70219,0.65195,0.1392,88.43,-0.2392,0.0578,0.297,1822.6473,0.197989,-313.06328,-313.052726,-313.051782,-313.09998,37.129,-2061.5440225381,-2074.4744729921,-2086.922996534,-1917.9599231941
gdb_122398,CCOCC1CC(=N)O1,3.95657,0.79811,0.69942,1.6142,78.23,-0.2529,0.0252,0.2781,1638.0272,0.169676,-440.279146,-440.269549,-440.268604,-440.314949,34.199,-1871.5405724281,-1883.293188489,-1894.554465003,-1737.5027675011
gdb_19513,O=CN1C2CCCC12,3.36531,1.93386,1.78868,3.6536,68.3,-0.2469,0.0094,0.2563,822.7977,0.144222,-363.875812,-363.868881,-363.867937,-363.906966,26.278,-1659.311381047,-1670.07127787,-1679.554821387,-1545.110390628
gdb_78063,CC1C2C(N2C=O)C1=O,3.71994,1.0808,0.89474,4.2815,72.67,-0.2491,-0.0333,0.2158,1265.4229,0.122287,-437.871418,-437.862965,-437.862021,-437.904879,30.434,-1616.3728227041,-1625.289098085,-1634.1790180881,-1507.607315243
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_43514,N=C1NC(=O)C(O1)C#C,2.69321,1.47459,1.03978,1.3147,67.61,-0.2702,-0.0183,0.2519,1084.7812,0.089171,-452.76103,-452.753293,-452.752349,-452.79379,28.515,-1398.841807782,-1405.541093866,-1412.652025854,-1309.384752251
gdb_25408,c1c(c(=O)ocn1)C=O,3.23863,1.50808,1.02895,4.4014,66.04,-0.2644,-0.1036,0.1608,1035.4185,0.077663,-472.683564,-472.676404,-472.675459,-472.71575,25.486,-1362.502134083,-1368.6749401161,-1375.19224859,-1279.422452519
gdb_19213,C1CC23CCC12CO3,2.76968,2.64815,2.23493,1.7222,69.87,-0.2286,0.0583,0.2869,754.1674,0.154629,-347.727678,-347.721022,-347.720077,-347.758202,26.91,-1714.9601341851,-1726.7817762361,-1736.857688249,-1593.986439129
gdb_15861,CC1OC(=O)C1C=O,2.92631,1.9866,1.31941,2.7727,58.45,-0.2715,-0.0468,0.2247,893.9014,0.1054,-419.712315,-419.704628,-419.703683,-419.744871,26.808,-1432.6532477201,-1440.2724619981,-1447.976389991,-1339.184527152
gdb_127622,Cn1c2c(cn1)ocn2,3.55921,1.71385,1.16546,0.8757,69.63,-0.2336,-0.0205,0.2131,973.4107,0.104221,-432.881741,-432.874832,-432.873888,-432.913945,25.141,-1462.318108186,-1470.4255244661,-1478.129452459,-1365.774593518
gdb_6291,CC(C)CC(O)C=O,4.23721,0.97502,0.93439,2.1541,72.88,-0.2721,-0.0357,0.2364,1325.4837,0.174054,-386.159311,-386.149581,-386.148637,-386.194272,34.776,-1848.7952537051,-1860.4644110691,-1871.726942601,-1716.9788306381
gdb_28199,Cc1cc2c(o1)CCC2,4.4696,1.18659,0.96243,0.4132,84.35,-0.1955,0.0283,0.2238,1248.5297,0.161439,-385.939454,-385.93149,-385.930546,-385.972019,30.356,-1944.0034292211,-1955.8934697531,-1966.562377771,-1815.1833616291
gdb_31997,CCc1ccc2n1CC2,2.8287,1.40643,1.01416,1.9609,88.29,-0.1875,0.0541,0.2416,1224.5964,0.172535,-366.024372,-366.015797,-366.014853,-366.058615,31.849,-1985.0192999881,-1997.4144852651,-2008.676389288,-1850.514628365
gdb_131239,c1c(nnn1C2CC2)O,4.67725,1.03553,0.90959,3.3165,72.53,-0.2243,-0.0007,0.2236,1257.1581,0.125466,-434.045874,-434.038196,-434.037252,-434.078813,28.993,-1564.970422969,-1574.3723903161,-1583.2623103191,-1455.517165644
gdb_105629,CCC1(COC1C)C#C,2.00395,1.34494,1.16535,1.3285,84.49,-0.2481,0.042,0.2901,1239.3748,0.179892,-387.045765,-387.035713,-387.034769,-387.080385,37.4,-2010.3719186061,-2022.728825834,-2034.583725862,-1869.470420237
gdb_53282,CC#CC1CN1C(C)C,2.50825,0.95642,0.79844,1.5011,93.14,-0.219,0.042,0.2611,1571.3084,0.191229,-367.168954,-367.158033,-367.157088,-367.207375,38.77,-2075.403186312,-2088.1033409631,-2100.550609487,-1930.1492855191
gdb_36397,C#CCN1CC2(C1)CN2,5.10143,0.83218,0.77399,1.8074,83.1,-0.2199,0.0392,0.2591,1483.2124,0.158214,-381.970575,-381.961725,-381.96078,-382.004518,33.319,-1802.657026971,-1813.9904670201,-1824.658747529,-1674.3414766151
gdb_128044,CN=COc1nc[nH]n1,6.88931,0.79758,0.72071,4.879,72.57,-0.2445,-0.0068,0.2377,1512.7537,0.11362,-450.140214,-450.132011,-450.131067,-450.174277,28.556,-1475.565450685,-1483.748795554,-1492.045719552,-1373.194887443
gdb_89867,CN1CC2(C1)OC2C#C,3.76562,0.99625,0.87641,2.2809,80.25,-0.2182,0.0155,0.2337,1351.4164,0.144908,-401.858884,-401.849938,-401.848994,-401.892728,33.313,-1744.840857747,-1755.2255041881,-1765.301416201,-1623.200748133
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_42535,O=C1C2C3C(C#N)C2C13,5.84229,1.06787,1.00904,2.8317,70.79,-0.2626,-0.0242,0.2383,1115.0566,0.101686,-399.501747,-399.494972,-399.494028,-399.533225,25.814,-1521.4194158421,-1529.6121733461,-1537.316101339,-1425.0365434781
gdb_83428,CC1N2CCC12C1CO1,2.8905,1.30444,1.12634,3.0814,79.13,-0.2256,0.0688,0.2944,1175.1162,0.170737,-403.07852,-403.06997,-403.069025,-403.111886,32.486,-1882.3218045571,-1894.7320500501,-1905.993326564,-1747.0107838691
gdb_56880,OC(C#N)C1CC(=O)O1,3.44183,1.03758,0.84371,4.4556,62.7,-0.2949,-0.0142,0.2807,1270.3786,0.099731,-473.847034,-473.838605,-473.837661,-473.880946,29.698,-1464.7384103991,-1471.8920129991,-1479.595940992,-1369.3708475971
gdb_106927,CCC12CN1C(=O)OC2,2.97957,1.26613,1.22663,5.1305,71.42,-0.2716,0.0155,0.2871,1119.381,0.14816,-439.109785,-439.10158,-439.100636,-439.142876,30.668,-1765.607640593,-1776.4566436941,-1786.5325557071,-1643.23899303
gdb_17096,O=CC1=CC2CC1C2,4.81523,1.58272,1.4548,3.5491,73.15,-0.2463,-0.0583,0.188,888.7978,0.132231,-346.58741,-346.581048,-346.580104,-346.618024,24.935,-1627.283321687,-1637.512345896,-1646.402893408,-1519.737064213
gdb_22812,CC1=CNCCC1=NO,2.72474,1.39827,0.96504,2.3908,85.59,-0.1831,-0.0062,0.1769,1216.2375,0.160729,-419.187526,-419.178835,-419.177891,-419.220546,33.635,-1802.119879267,-1813.5524657381,-1824.221373756,-1672.9691144321
gdb_5847,CC(C)(C)C(O)CO,2.95047,1.36362,1.20671,2.4106,73.69,-0.2541,0.0583,0.3125,1134.1304,0.197623,-387.343316,-387.333165,-387.332221,-387.377469,38.293,-1963.9174273361,-1977.0995088991,-1989.548032441,-1818.2230152251
gdb_15124,N#CCOCC1CN1,7.95883,0.79308,0.75153,5.2922,67.22,-0.2579,0.0054,0.2633,1445.9966,0.130075,-379.882733,-379.874365,-379.873421,-379.916856,28.569,-1515.050199492,-1524.019185629,-1532.909733141,-1409.089657261
gdb_47637,C1CNC(=O)C(=O)C=C1,2.42656,1.65781,1.12395,6.4111,73.41,-0.235,-0.0707,0.1643,1070.8806,0.125686,-437.932864,-437.924945,-437.924001,-437.965716,29.547,-1654.930740718,-1664.182105905,-1673.072025908,-1545.783080276
gdb_13808,CC(C)C1CC1CO,3.61609,1.1194,0.96416,1.3413,78.92,-0.2576,0.0784,0.336,1296.6564,0.198626,-350.192352,-350.182496,-350.181552,-350.227081,36.006,-2005.8620114231,-2019.2298356501,-2031.678359192,-1860.7850681681
gdb_54327,CC(=O)C1(CC=O)CN1,2.18369,1.4155,1.03608,2.6988,73.1,-0.252,-0.0403,0.2116,1189.3495,0.1452,-439.089942,-439.080496,-439.079552,-439.124878,33.686,-1753.1559795061,-1763.2262439381,-1773.302155951,-1631.9450860481
gdb_42485,O=C(OCC1CO1)C#C,4.66022,0.74918,0.67016,1.7567,70.38,-0.2798,-0.0446,0.2352,1597.952,0.109672,-457.721925,-457.712914,-457.71197,-457.757284,31.105,-1534.8355582621,-1542.5131308771,-1550.810054875,-1433.9986270161
gdb_73139,OC12CCC1OC1CC21,2.42887,1.80222,1.55752,1.0408,73.15,-0.2297,0.0762,0.3059,960.1951,0.160127,-422.997806,-422.990356,-422.989412,-423.029215,30.822,-1843.9439816261,-1856.155934275,-1866.824842293,-1714.1424899581
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_24352,c1c2c(c[nH]1)OCCC2,3.43294,1.54506,1.10565,1.5992,78.36,-0.1824,0.0479,0.2302,1075.4495,0.151567,-401.991516,-401.984327,-401.983383,-402.022892,29.13,-1828.068631435,-1839.555811189,-1849.631723202,-1704.879829609
gdb_6648,CC(=O)CCCC#N,7.10781,0.74108,0.68232,5.795,69.72,-0.2579,-0.0227,0.2352,1572.8397,0.139714,-363.90733,-363.897876,-363.896931,-363.943333,31.606,-1679.0892097091,-1688.265901325,-1697.748817333,-1567.931010431
gdb_65849,CC1(OCC(=O)O1)C#N,2.71064,1.37459,1.26168,3.3902,62.21,-0.2978,-0.0215,0.2763,1035.0921,0.099435,-473.869848,-473.861758,-473.860813,-473.902767,29.211,-1479.0544007251,-1486.420728876,-1494.12402936,-1383.063721486
gdb_76871,CC1C(O)C2OC=NC12,2.38002,1.88428,1.44211,1.1745,70.12,-0.2546,0.0066,0.2611,964.2127,0.148834,-439.084682,-439.076743,-439.075799,-439.11753,30.275,-1749.8552821661,-1760.871202661,-1770.947114674,-1627.334149916
gdb_26139,CN(C)c1c(nco1)N,2.6315,1.36439,1.09557,2.098,75.93,-0.1961,0.0143,0.2104,1170.9181,0.148046,-435.28178,-435.27264,-435.271696,-435.315853,33.246,-1712.660941209,-1722.9225958861,-1732.998507899,-1590.548317318
gdb_60368,CC(C)CCN(C)C=O,3.48213,0.65514,0.59916,4.0247,88.3,-0.2383,0.0335,0.2718,1950.5816,0.215447,-405.58553,-405.574148,-405.573203,-405.623439,40.077,-2199.789902819,-2213.9772538,-2227.610514334,-2040.5877319741
gdb_50762,O=CC1CCCCOC1,2.98644,1.13857,0.90008,2.7878,78.88,-0.241,-0.0242,0.2168,1319.6063,0.183573,-424.239206,-424.230393,-424.229448,-424.273193,32.905,-1995.0820343121,-2008.2157976821,-2020.070070201,-1853.5272990741
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_32617,CCn1ccc(c1)C#C,4.58206,0.90292,0.80558,3.2317,90.59,-0.2009,0.0178,0.2187,1445.628,0.147501,-364.824322,-364.815427,-364.814482,-364.858448,33.302,-1859.828744452,-1870.2460213611,-1880.321305865,-1738.621616048
gdb_104914,CCC1(OC1(C)C)C#C,2.08237,1.48839,1.00778,1.7132,85.82,-0.2549,0.0286,0.2835,1278.5039,0.177803,-387.054462,-387.043721,-387.042777,-387.089822,39.621,-2015.8293643791,-2027.753917906,-2039.608817934,-1875.39222267
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_94955,CC1COC2C1OC2=O,3.55802,1.37144,1.17874,4.1622,67.12,-0.2576,-0.0056,0.252,1060.124,0.136986,-458.9936,-458.986001,-458.985057,-459.025859,28.752,-1704.9714459231,-1715.3121667341,-1724.795082742,-1588.8182750051
gdb_72099,CC12OC3CNC1C2O3,2.88263,1.79541,1.64324,1.251,69.85,-0.1998,0.0758,0.2757,916.1392,0.149986,-439.063416,-439.056279,-439.055334,-439.094673,28.754,-1736.5106757721,-1748.029858485,-1758.105142989,-1612.991176703
gdb_17578,CC12CC1(C)C1CC21,2.61975,2.37269,1.80242,0.0798,78.76,-0.2432,0.093,0.3361,869.92,0.177133,-311.836694,-311.828933,-311.827989,-311.86797,31.028,-1919.7018881781,-1932.6078657811,-1943.870397313,-1786.0851417901
gdb_42884,O=C1C2CC1OCCC2,2.2329,1.75931,1.52799,3.2095,74.6,-0.2244,-0.0274,0.1969,988.7486,0.161228,-423.029439,-423.02193,-423.020986,-423.061167,29.948,-1863.7939738231,-1875.968903441,-1886.637811459,-1734.192657526
gdb_91185,OC1CC2C=CCC12O,2.05139,1.77426,1.60282,0.9283,75.19,-0.2375,0.0159,0.2534,987.9774,0.159571,-423.020458,-423.012312,-423.011368,-423.053025,32.492,-1858.1583154941,-1869.9335218791,-1880.602429897,-1729.083479248
gdb_18692,O=C1OCCC2CN12,3.05653,2.66273,1.58954,5.2353,61.15,-0.2613,0.0276,0.2889,784.3229,0.121192,-399.814793,-399.808439,-399.807495,-399.845294,24.405,-1484.6881765271,-1494.032413046,-1502.329964553,-1383.192360831
gdb_34639,N#CC1=CCCC2NC12,3.06233,1.36582,1.00855,5.152,80.68,-0.2562,-0.042,0.2142,1151.4966,0.138868,-380.876671,-380.869098,-380.868153,-380.90895,29.04,-1744.074041749,-1754.4317053031,-1763.913993802,-1628.085278189
gdb_81322,OC1C2CC1C(=C2)C#C,3.91217,1.13311,1.04779,1.6417,84.83,-0.216,-0.0231,0.193,1169.92,0.135864,-384.625739,-384.617959,-384.617015,-384.657704,31.195,-1747.4870632001,-1757.7154599001,-1767.198375908,-1631.66145198
gdb_44479,N=C1OC2C3CC2C1O3,3.93217,1.6588,1.52974,3.6696,69.11,-0.2468,0.0161,0.2629,884.3,0.12774,-437.874449,-437.868506,-437.867562,-437.904593,25.06,-1618.2748024831,-1628.7661254541,-1637.656045457,-1507.427847669
gdb_13321,C1CC=C(C1)CC=O,4.77739,1.16954,1.03722,2.5843,75.36,-0.2345,-0.0267,0.2078,1152.8587,0.153715,-347.833039,-347.824911,-347.823967,-347.867153,28.847,-1781.075109934,-1791.9730587371,-1802.049598259,-1662.354172188
gdb_127061,CCOCc1cc[nH]n1,5.47055,0.73464,0.67387,1.3954,79.07,-0.2399,0.0253,0.2652,1682.5105,0.160055,-419.22169,-419.212586,-419.211642,-419.257165,32.284,-1823.5580967431,-1834.731521997,-1845.400430015,-1695.9478665031
gdb_113491,OCC1CC11CC=CC1,4.08752,0.93448,0.85964,1.3728,84.14,-0.2341,0.0301,0.2642,1402.1659,0.182772,-387.081171,-387.07225,-387.071306,-387.11526,33.921,-2032.58950226,-2045.6561221671,-2057.511022195,-1891.354796612
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_72666,CC12CCC1(CO2)C#N,2.34883,1.49334,1.43187,3.0837,76.24,-0.2634,0.0083,0.2717,1040.6505,0.147285,-401.940991,-401.932557,-401.931613,-401.974062,31.704,-1796.3637392101,-1807.0696702591,-1817.145582272,-1674.2385651391
gdb_59349,CC(O)C1OC(C)C1=O,2.44152,1.21679,1.0973,1.8445,72.06,-0.2519,-0.0361,0.2158,1217.8915,0.156261,-460.164312,-460.154562,-460.153618,-460.199279,35.291,-1811.7521424171,-1822.520196857,-1833.189104875,-1683.927304099
gdb_101667,OCC(O)CC(O)C=O,4.56623,0.70921,0.64598,2.8486,69.76,-0.2566,-0.052,0.2045,1675.3593,0.156735,-497.301444,-497.291497,-497.290553,-497.33686,36.034,-1761.1278538421,-1771.7716615,-1782.440569518,-1633.3287433931
gdb_49206,C1C=C(C(=O)C1=O)C=O,3.28073,1.3136,0.94345,6.2902,68.16,-0.2418,-0.1088,0.133,1133.9227,0.08756,-456.605895,-456.598039,-456.597095,-456.63905,27.656,-1462.3683089061,-1468.9935489281,-1476.1044809161,-1373.5193095961
gdb_115334,CC1OCC(CO)C1C,2.17441,1.3045,1.04026,2.5861,80.64,-0.2396,0.0711,0.3107,1284.8523,0.20585,-425.429169,-425.41927,-425.418326,-425.463714,37.259,-2113.9429065651,-2128.172300649,-2141.213192687,-1959.3673595771
gdb_73760,CC1=C(C(=O)C(=O)C1)C,2.32537,1.58313,0.9585,5.5698,78.97,-0.227,-0.0848,0.1422,1196.9668,0.133882,-421.888078,-421.878873,-421.877929,-421.922746,32.586,-1775.4312939881,-1784.7648628541,-1794.247778862,-1661.0458159231
gdb_33273,C#CC(C#C)C#CC#N,2.6964,0.8496,0.6695,4.5441,83.64,-0.2875,-0.0523,0.2352,1554.4065,0.074352,-361.110225,-361.10115,-361.100206,-361.144774,31.804,-1412.7543098211,-1417.7273186461,-1424.245254629,-1331.9255030401
gdb_76080,NC(=O)C1C(O)C1C#N,2.23781,1.39701,1.22625,4.4852,66.64,-0.2535,-0.003,0.2504,1073.5136,0.112143,-453.970585,-453.961697,-453.960753,-454.004664,32.178,-1529.9968363631,-1537.750965076,-1546.047889074,-1427.996503431
gdb_4826,Cc1[nH]c(cn1)CO,4.77788,1.34133,1.10305,2.0378,68.48,-0.2155,0.0223,0.2377,1066.4404,0.131752,-379.964915,-379.956892,-379.955948,-379.997929,28.636,-1566.6201441301,-1575.805620872,-1584.696168384,-1459.963694418
gdb_10217,OCCC(CO)C=O,3.23318,1.08997,0.86948,2.3036,64.82,-0.2443,-0.0217,0.2226,1298.625,0.150778,-422.070526,-422.06058,-422.059636,-422.106143,33.545,-1656.748634291,-1666.5045167141,-1676.581056236,-1538.458795228
gdb_49965,O=CN1CC1(C=O)C#C,2.7528,1.23064,0.97482,0.8631,71.12,-0.2665,-0.0523,0.2142,1173.6465,0.097104,-436.642339,-436.633436,-436.632492,-436.676461,31.176,-1472.966308407,-1479.8230992501,-1487.527027243,-1377.9865461671
gdb_110087,OCC1C(C=O)C1C#C,2.09637,1.23771,0.95735,2.3688,76.25,-0.2511,-0.0314,0.2197,1262.9306,0.133298,-421.779575,-421.770116,-421.769172,-421.814418,34.114,-1707.3446849611,-1716.5188665411,-1726.001782549,-1593.069020971
gdb_57820,CC(O)C#CCOC=O,3.7922,0.58022,0.53414,4.7461,75.57,-0.2742,-0.0041,0.2701,2021.1941,0.132466,-458.945212,-458.934772,-458.933828,-458.98335,34.983,-1674.6075404311,-1683.1655081731,-1692.6484241811,-1562.1434949241
gdb_40125,C1CC11CC=CC2OC12,2.85309,1.6311,1.28462,1.7868,79.83,-0.2352,0.0024,0.2377,1035.4851,0.160789,-385.871297,-385.86392,-385.862976,-385.902862,30.123,-1901.2342983081,-1913.4926866231,-1924.161594641,-1771.7867217161
gdb_81931,OC1C2CC2C(=O)C1O,2.44873,1.69456,1.27382,0.9316,67.86,-0.2413,-0.0293,0.2119,1006.8253,0.136316,-458.969931,-458.961785,-458.960841,-459.002449,31.349,-1690.1189354021,-1700.1164087901,-1709.5993247981,-1574.128289315
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_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_132044,CC1=C(F)C(=N)OC=C1,2.34533,1.83211,1.03519,4.0591,74.81,-0.2124,-0.0412,0.1712,1081.3521,0.112024,-461.944961,-461.937062,-461.936118,-461.97753,29.488,-1565.961887189,-1574.3372498121,-1582.6341738101,-1463.4093463371
gdb_6801,CCCCOC(C)C,5.79142,0.67907,0.63654,0.9504,83.65,-0.2453,0.088,0.3333,1881.6635,0.220692,-351.41633,-351.405407,-351.404463,-351.453342,38.305,-2146.0676023111,-2160.5429799231,-2174.177495475,-1989.0523003311
gdb_8377,OC1CC11CC(=O)C1,4.75932,1.32832,1.20356,3.9676,65.9,-0.2403,-0.0187,0.2216,1002.2524,0.128472,-383.724724,-383.717017,-383.716072,-383.757071,29.076,-1576.77323975,-1586.1576368451,-1595.047556848,-1470.0584317011
gdb_67857,CC12C=CCN1C2C=O,2.49123,1.72653,1.3858,1.982,79.02,-0.2286,-0.0287,0.1999,1006.4377,0.146913,-401.939192,-401.931045,-401.930101,-401.971518,31.228,-1795.234850519,-1806.120876651,-1816.196788664,-1672.6421822431
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_9759,COC1(C)CCC=C1,3.12274,1.7197,1.56078,0.9574,76.58,-0.2422,0.0163,0.2585,958.3728,0.176322,-349.010336,-349.001762,-349.000818,-349.043328,32.128,-1891.987953193,-1904.38313847,-1915.645670002,-1759.191988577
gdb_106496,CCC12CC(CC1C)O2,2.47017,1.50805,1.15135,1.5115,84.51,-0.2379,0.0859,0.3238,1193.1696,0.206306,-388.287526,-388.278598,-388.277654,-388.320763,35.248,-2161.7365020411,-2176.5758348731,-2189.616726911,-2006.5961969531
gdb_83520,CC1C2OCC1N1CC21,2.85048,1.74975,1.57427,1.8827,76.95,-0.2335,0.0937,0.3272,956.8295,0.174201,-403.118997,-403.11195,-403.111006,-403.149957,29.544,-1907.72148635,-1921.07487787,-1932.336781893,-1770.900679008
gdb_50194,O=CC1CC2C1CC2=O,3.052,1.28076,1.10694,3.5661,72.56,-0.243,-0.0353,0.2077,1114.0015,0.13471,-421.823872,-421.815836,-421.814891,-421.85739,29.719,-1735.1414511341,-1745.208578021,-1754.69086652,-1620.0343377191
gdb_83516,CC1C2CCC1C1OC21,2.64627,1.72974,1.55276,1.8487,79.51,-0.253,0.0821,0.335,985.4019,0.185917,-387.090586,-387.083425,-387.082481,-387.12161,30.292,-2038.497499495,-2052.6685352421,-2064.52343527,-1895.339478762
gdb_33257,c1c(nc[nH]1)OCCO,5.49377,0.80889,0.73675,4.1111,71.5,-0.2029,0.027,0.2298,1499.5877,0.137232,-455.166298,-455.157761,-455.156817,-455.200778,30.949,-1652.4658853661,-1662.217375226,-1671.700291234,-1537.3462217711
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_99020,CC(C)(C)OC(=O)CN,3.22952,0.90676,0.84951,1.9822,79.21,-0.242,0.018,0.26,1503.8521,0.190904,-441.5292,-441.517918,-441.516973,-441.566103,40.435,-2028.1090880001,-2040.581456884,-2053.0287254081,-1881.390581201
gdb_77679,CC1C2(O)CCOC12C,1.76254,1.67232,1.64065,1.8862,78.31,-0.2275,0.0764,0.3039,1077.4778,0.181112,-424.219639,-424.210152,-424.209208,-424.253225,36.058,-1982.803565709,-1995.514388013,-2007.369288041,-1840.997199362
gdb_56243,C(CNC(=O)N)C(=O)N,4.50515,0.68755,0.62302,2.8876,69.6,-0.2423,0.0333,0.2756,1730.7117,0.147468,-472.480847,-472.470463,-472.469519,-472.517722,36.47,-1700.901422549,-1710.381828521,-1720.457740534,-1580.291055204
gdb_18232,O=CC1OCC2NC12,4.33163,1.69347,1.38954,4.0751,61.33,-0.2402,-0.0237,0.2165,875.067,0.119327,-399.775675,-399.768736,-399.767791,-399.807451,25.328,-1460.141279465,-1469.118423219,-1477.415347217,-1359.445537744
gdb_14544,OC1(C#N)C2CNC12,4.86433,1.61247,1.47397,5.7074,62.26,-0.2501,0.0121,0.2621,848.5603,0.107944,-378.672442,-378.665615,-378.66467,-378.703256,26.176,-1383.433324287,-1391.592196305,-1399.296124298,-1288.767316547
gdb_42340,O=C(C1CN1)C1CCC1,4.33749,0.90326,0.8488,2.4772,81.44,-0.2521,-0.0241,0.228,1430.9191,0.171848,-403.130838,-403.122041,-403.121097,-403.165677,32.111,-1915.151820419,-1927.4070711891,-1938.668975212,-1780.765120488
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_65023,C1CC1(C(C=O)C=O)O,2.03143,1.67287,1.10399,1.9142,68.69,-0.2581,-0.0515,0.2066,1109.3935,0.132483,-458.956071,-458.946932,-458.945988,-458.990618,33.023,-1681.4216606621,-1690.7960176131,-1700.2789336211,-1566.704230336
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_63201,CC1(C)C=CC2CC1O2,2.65924,1.587,1.54358,1.6191,82.29,-0.2326,0.0067,0.2393,1021.5761,0.183277,-387.082205,-387.074128,-387.073184,-387.113991,33.158,-2033.2383465661,-2046.8345840691,-2058.689484097,-1890.5584876911
gdb_30520,CN=C1OC=CNC1=N,2.63008,1.62485,1.01066,4.8293,79.05,-0.2062,-0.0259,0.1803,1132.4119,0.124503,-434.074133,-434.065548,-434.064604,-434.108421,30.969,-1582.7031998001,-1591.536016484,-1600.425936487,-1474.096452116
gdb_121168,OCCC1OCC11CN1,3.27301,0.89984,0.77359,1.1311,75.81,-0.2451,0.0633,0.3084,1496.4371,0.17023,-440.225415,-440.216035,-440.215091,-440.260412,33.961,-1837.8238863491,-1849.712671863,-1860.974575886,-1703.280309168
gdb_71978,NC12CC3OC1(C#N)C23,2.836,1.73213,1.25533,5.6483,70.68,-0.24,-0.0008,0.2392,972.2646,0.113116,-416.740883,-416.733535,-416.732591,-416.772464,28.826,-1522.532616808,-1531.25373689,-1539.550660888,-1419.220790066
gdb_105174,CC#CC1(CO)OC1C,1.77719,1.27822,0.8212,2.1401,81.71,-0.246,0.0288,0.2749,1458.834,0.155584,-422.983086,-422.97241,-422.971466,-423.020108,37.008,-1834.7070491461,-1844.8946577611,-1855.5635657791,-1708.4277654951
gdb_106341,OCC12CC(C1)(C2)C#N,4.95743,0.92008,0.89203,5.5136,78.65,-0.2813,0.0263,0.3076,1315.9452,0.148132,-401.911787,-401.903368,-401.902424,-401.945007,31.716,-1778.0379663741,-1788.753310058,-1798.829222071,-1656.006291144
gdb_341,CN(C=O)C=O,9.04216,2.43702,1.943,0.6161,45.8,-0.2725,-0.0352,0.2374,588.7943,0.084124,-322.477268,-322.470851,-322.469907,-322.507813,20.743,-1080.926923112,-1086.67616057,-1092.602983075,-1011.083916394
gdb_19868,C1CC2C3OC3C2O1,3.75277,2.32499,2.05069,2.1536,62.38,-0.2333,0.0751,0.3084,722.4744,0.132631,-383.697972,-383.691973,-383.691029,-383.727986,23.922,-1559.9861189821,-1570.4423014491,-1579.332848961,-1451.807332436
gdb_25646,CC#Cc1[nH]cc(n1)N,6.06588,0.76008,0.67891,2.9464,90.06,-0.1812,-0.0022,0.179,1628.8427,0.125127,-396.949788,-396.940661,-396.939717,-396.985316,32.489,-1641.351445958,-1649.844780273,-1658.734700276,-1533.7788331061
gdb_96544,CC1CCCCCC1C,2.11778,1.37311,0.97931,0.1387,95.07,-0.2905,0.0792,0.3697,1378.2309,0.254787,-353.582546,-353.572923,-353.571979,-353.616205,38.761,-2482.854820156,-2500.8128727181,-2516.225748776,-2301.493423994
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_70867,CC12CC3(C)OC1(C)C23,2.66981,1.62204,1.20316,1.576,83.22,-0.2177,0.0896,0.3074,1126.3622,0.180256,-387.049791,-387.040746,-387.039802,-387.08261,35.482,-2012.8982698401,-2025.8870786311,-2037.741978659,-1870.866627762
gdb_118558,COCC(CC=O)OC,2.8304,0.78592,0.65113,3.4436,77.73,-0.2413,-0.0186,0.2228,1734.4425,0.178092,-461.345995,-461.334702,-461.333758,-461.38406,37.689,-1925.4172401501,-1936.9941536911,-1948.849053719,-1786.1654629421
gdb_57309,CC(C)(C(=O)CC#C)O,3.21164,0.95756,0.88284,3.0981,78.13,-0.2446,-0.017,0.2276,1396.8686,0.153377,-423.013436,-423.002568,-423.001624,-423.049953,39.26,-1853.7519472961,-1863.819074183,-1874.487982201,-1727.1557716
gdb_23725,FC1=CNC(=N)N=C1,5.74216,1.56438,1.22944,2.9856,61.88,-0.209,-0.0626,0.1464,872.1918,0.085662,-418.832567,-418.826356,-418.825412,-418.863124,23.5,-1238.749201666,-1245.516886231,-1252.035449723,-1157.072002717
gdb_63018,CC1(C)C2CN2CC1=O,2.23595,1.74126,1.39916,1.8202,77.75,-0.2275,-0.0236,0.2039,1041.4721,0.170348,-403.155806,-403.147125,-403.14618,-403.188665,33.7,-1930.819465131,-1943.1475069451,-1954.408783459,-1795.1902973801
gdb_34409,N#CC12CCCC1CO2,2.725,1.52014,1.28533,4.6281,75.36,-0.2745,0.0084,0.283,1043.2433,0.149674,-401.963282,-401.955664,-401.95472,-401.995387,29.509,-1810.351542329,-1821.5695207221,-1831.645432735,-1687.620194564
gdb_130302,C1COc2c1onc2N,3.22177,1.5933,1.08347,3.0844,68.21,-0.2091,0.0053,0.2144,1049.2561,0.11487,-453.917802,-453.910463,-453.909519,-453.949755,27.805,-1496.875028816,-1505.60116897,-1513.898092968,-1393.54061175
gdb_22947,ON=C1COC1CC#C,4.35646,0.85012,0.73851,1.6081,75.81,-0.2501,-0.0107,0.2393,1467.9467,0.121268,-437.779516,-437.770371,-437.769427,-437.814101,32.822,-1558.703490586,-1567.1855297391,-1576.075449742,-1450.643303241
gdb_122680,COCCC1CCOC1,5.16173,0.6276,0.58071,1.2434,83.13,-0.2403,0.0807,0.321,1948.6848,0.205732,-425.420364,-425.410189,-425.409245,-425.457254,35.467,-2108.4176898201,-2122.47389142,-2135.514783458,-1955.313651437
gdb_3171,C1NC11CCC=C1,5.69268,2.31645,1.91871,1.4223,67.27,-0.2207,0.0178,0.2385,703.9577,0.138778,-288.627624,-288.621359,-288.620415,-288.658252,23.965,-1544.095081066,-1554.384346139,-1563.27552116,-1438.94716299
gdb_99483,CCC(C#N)C(=N)OC,2.58484,1.06882,0.83197,4.14,77.48,-0.287,0.004,0.291,1437.9511,0.157572,-419.229427,-419.219108,-419.218164,-419.265774,35.798,-1828.413133876,-1838.8241356951,-1849.4930437131,-1701.3500914841
gdb_122820,CCCCCC(=O)OC,7.02221,0.47983,0.45672,1.5175,84.1,-0.267,0.0198,0.2867,2450.3517,0.203249,-425.475831,-425.46439,-425.463446,-425.514352,38.942,-2143.2237315231,-2156.4855067291,-2169.526398767,-1991.143160319
gdb_14638,CC#CCC#CC#N,5.84018,0.69396,0.62505,5.2812,79.87,-0.2681,-0.0412,0.2268,1678.834,0.093646,-324.289287,-324.280381,-324.279436,-324.32494,29.139,-1428.622757413,-1434.589740494,-1441.700672482,-1344.2428772011
gdb_39104,C1C2OCC11OCOC21,3.52627,1.71854,1.48685,0.8247,66.52,-0.2468,0.0766,0.3234,899.4984,0.138277,-458.911515,-458.904994,-458.904049,-458.942678,26.323,-1653.4623696581,-1664.479545171,-1673.96183367,-1536.6214488761
gdb_121307,CCCC1CCNC1=O,2.77248,1.03147,0.85196,3.5337,82.72,-0.2347,0.0346,0.2693,1458.8709,0.195677,-404.40889,-404.39934,-404.398396,-404.443934,35.078,-2089.2893329731,-2102.8491749541,-2115.297070987,-1941.6603106151
gdb_6347,CC(=O)CC(=O)NC,3.82492,1.25259,0.99458,2.3568,67.22,-0.2424,-0.0308,0.2116,1181.8644,0.139912,-401.059323,-401.049858,-401.048914,-401.094895,31.946,-1637.790332383,-1646.959493891,-1656.443037408,-1526.105653054
gdb_84478,OC1C=CC2(CC12)C=O,3.88718,1.17048,1.02027,2.3147,74.89,-0.2475,-0.0229,0.2246,1155.701,0.135725,-421.828234,-421.820206,-421.819262,-421.860793,30.72,-1737.8786453921,-1747.950792351,-1757.433708359,-1622.169750846
gdb_38181,C1C2CC(C12)C1COC1,4.47594,0.96323,0.86637,2.0274,82.02,-0.2421,0.0801,0.3222,1374.1748,0.183751,-387.033522,-387.025295,-387.024351,-387.067536,31.073,-2002.6893259191,-2016.1914370721,-2028.0463371,-1861.4075570961
gdb_16605,O=C1CC2NC2C1=O,3.22657,2.35597,1.54804,5.5207,58.27,-0.2336,-0.0847,0.1489,781.6076,0.096079,-398.602659,-398.596216,-398.595272,-398.633465,24.169,-1351.914802235,-1359.426084965,-1366.537644462,-1263.9813385561
gdb_16846,O=C1CC2CC2C=C1,3.85368,1.97018,1.50526,3.7523,71.37,-0.2343,-0.0486,0.1857,843.0461,0.132559,-346.630088,-346.623576,-346.622632,-346.660756,25.709,-1654.064150789,-1664.1990486481,-1673.08959616,-1546.5517788011
gdb_1428,CC(=NC)OC=O,5.32943,1.59416,1.25372,4.3756,58.19,-0.2587,-0.0171,0.2416,919.9046,0.110524,-361.742598,-361.734326,-361.733382,-361.775876,27.02,-1343.23321522,-1350.484709224,-1358.189892235,-1252.607110422
gdb_81309,OC1C2CNC(=O)C1N2,2.3646,1.69745,1.60666,3.576,67.56,-0.2351,0.0132,0.2483,938.9174,0.139607,-455.15119,-455.143977,-455.143033,-455.182647,28.885,-1642.985479394,-1653.5677911701,-1663.0507071781,-1525.968856092
gdb_30409,CN=C1N=CNC=C1O,2.55574,1.61742,0.99664,6.4059,80.34,-0.1912,-0.006,0.1852,1141.2163,0.125072,-434.089429,-434.08085,-434.079906,-434.124519,31.139,-1592.301577464,-1601.138159202,-1610.028079205,-1484.198091998
gdb_101907,OCC(O)CCOC=N,6.762,0.50551,0.48392,2.0637,75.19,-0.2635,0.0189,0.2824,2191.6564,0.168737,-477.407704,-477.396921,-477.395977,-477.446433,36.83,-1815.5360216871,-1826.543784565,-1837.805688588,-1683.078284422
gdb_91865,OC1CC2OC2(C1)C=O,3.34162,1.24088,1.12444,2.4109,68.87,-0.2641,-0.0442,0.2199,1107.4197,0.135653,-458.968454,-458.960624,-458.959679,-459.000807,30.221,-1689.1921046091,-1699.387870841,-1708.87015934,-1573.0979195371
gdb_69169,CC12CC1C(=O)C21CN1,2.14959,1.87221,1.26733,4.787,77.46,-0.2315,-0.0139,0.2176,1046.3494,0.147008,-401.91056,-401.902258,-401.901314,-401.943215,31.786,-1777.268012831,-1788.0567750681,-1798.132687081,-1654.8817950161
gdb_35433,N#CC1CC2CN(C2)C1,3.70915,1.21802,1.10604,4.0394,79.24,-0.2254,0.0325,0.2579,1132.7736,0.163114,-382.05893,-382.051553,-382.050609,-382.090905,29.313,-1858.100584666,-1870.3583454721,-1881.02725349,-1728.5500965981
gdb_132592,Cc1c(nc(cn1)F)O,3.18321,1.39016,0.9734,1.2495,68.5,-0.2412,-0.0448,0.1964,1110.369,0.100923,-478.041304,-478.03376,-478.032815,-478.073544,28.187,-1477.8138154321,-1485.522763497,-1493.2260639811,-1381.4321980861
gdb_54902,NC(=O)C1NC(=O)C=C1,3.619,1.19178,0.98016,6.7162,68.24,-0.2458,-0.0376,0.2082,1155.9071,0.113335,-454.020761,-454.012382,-454.011437,-454.054749,30.349,-1561.482727947,-1569.556258741,-1577.85255523,-1459.425291696
gdb_130490,c1cnc-2nconc12,4.01634,1.7929,1.23956,1.4603,70.7,-0.2484,-0.1025,0.1459,890.66,0.080353,-431.655845,-431.650082,-431.649138,-431.685926,22.703,-1320.908955036,-1327.958391142,-1334.476327125,-1236.404200533
gdb_104974,C1CC1(CO)C(=O)C=O,1.98898,1.60746,1.14245,2.6716,69.77,-0.2473,-0.0852,0.1621,1118.8886,0.133314,-458.959527,-458.95015,-458.949206,-458.994478,33.274,-1683.5903317661,-1692.815341575,-1702.298257583,-1569.126415076
gdb_119703,CC1N2CCC12CCO,3.44356,0.92387,0.83804,1.7228,82.12,-0.2231,0.0789,0.302,1469.2624,0.193756,-404.300827,-404.291123,-404.290179,-404.335756,36.123,-2021.4788279061,-2034.9420335011,-2047.389929534,-1873.777642013
gdb_6187,CC1(CCC(=O)N1)C,3.536,1.56484,1.44097,3.9382,71.65,-0.2349,0.0381,0.2731,970.678,0.165884,-365.127337,-365.119152,-365.118208,-365.159545,31.547,-1816.8029623581,-1828.5530683831,-1839.22260391,-1689.8924046531
gdb_92645,CC1CC2CCCOC12,2.81839,1.43268,1.1328,1.2271,85.55,-0.2373,0.0828,0.3201,1187.8808,0.208271,-388.297226,-388.288918,-388.287974,-388.329739,33.417,-2167.8233393411,-2183.0517277531,-2196.092619791,-2012.2287177371
gdb_81533,CC1C2OC1C2(C)C=O,3.88307,1.16752,1.00492,3.077,76.92,-0.2335,-0.0254,0.2081,1214.1783,0.156792,-422.965729,-422.956836,-422.955891,-422.999157,33.489,-1823.8153754331,-1835.121832595,-1845.790113104,-1695.2808244361
gdb_64877,OC1(CC(C1)C=O)C#N,3.77324,0.90159,0.82359,1.7141,71.11,-0.2642,-0.0423,0.2219,1357.9122,0.122191,-437.889043,-437.880163,-437.879219,-437.923352,32.0,-1627.4326688291,-1636.0809978671,-1644.97091787,-1519.1992890001
gdb_132786,c1nc(c(c(n1)F)O)N,2.4887,1.85156,1.06211,3.1122,64.13,-0.2246,-0.0107,0.2139,1007.778,0.090543,-494.096623,-494.089206,-494.088262,-494.128256,28.36,-1363.9228144591,-1370.822275914,-1377.933207902,-1273.5376731171
gdb_56608,OC(C#N)C(O)C1CO1,2.63874,1.18189,0.89927,4.2415,65.08,-0.2846,0.0074,0.2921,1251.5408,0.123027,-474.996949,-474.988129,-474.987185,-475.030966,32.038,-1558.46880222,-1567.1541542891,-1576.044074292,-1449.796166091
gdb_106018,CCC12C3C(CN13)C2=O,2.85265,1.59449,1.20689,2.0718,75.66,-0.2334,-0.0067,0.2268,1066.148,0.147559,-401.904321,-401.896362,-401.895417,-401.936957,30.396,-1773.35298418,-1784.3569820041,-1794.432266508,-1650.9548436941
gdb_53325,CC#CC1OC2C(O)C12,3.3383,1.0513,0.92146,1.5905,77.18,-0.229,0.0173,0.2464,1315.6843,0.133928,-421.745101,-421.736067,-421.735123,-421.780369,32.363,-1685.711939695,-1695.1528126,-1704.635728608,-1571.70296703
gdb_57209,CC(C(N)=O)C1(O)CC1,2.421,1.20756,1.17569,4.2874,75.0,-0.2289,0.0425,0.2714,1201.3635,0.168848,-440.306702,-440.296492,-440.295548,-440.342263,37.777,-1888.832210432,-1900.200163476,-1911.462067499,-1754.642548327
gdb_35833,C#CC1NCC=C1C#N,2.07815,1.64483,1.03343,3.9513,79.27,-0.2558,-0.0498,0.206,1131.5467,0.113104,-379.643519,-379.635273,-379.634329,-379.676876,30.212,-1598.1116832951,-1606.269927804,-1614.566851802,-1496.170336209
gdb_46635,C1CN2C(=C1)COC2=O,3.12535,1.66043,1.11008,4.5543,72.24,-0.2127,0.0093,0.222,1038.9193,0.127126,-437.944853,-437.93758,-437.936635,-437.977196,26.925,-1662.4539461191,-1672.11068212,-1680.999974614,-1552.986883596
gdb_74112,NC1=CC(=O)C2OC2C1,2.49049,1.65815,1.08831,5.8489,74.71,-0.2214,-0.0324,0.189,1075.7997,0.125545,-437.907308,-437.899637,-437.898693,-437.939361,29.831,-1638.894120714,-1648.301108133,-1657.191028136,-1529.245080581
gdb_41756,C1OC2CC=CC1C=C2,2.22223,2.11081,1.80931,1.2543,79.6,-0.2327,0.0067,0.2395,906.1774,0.162866,-385.896802,-385.889922,-385.888978,-385.927621,28.689,-1917.238915353,-1929.809175641,-1940.478083659,-1787.323217047
gdb_23613,ON=C(C1CC1)C1CN1,1.93478,1.53631,0.96967,1.5861,79.69,-0.2308,0.0016,0.2324,1248.1666,0.159222,-419.118491,-419.109475,-419.108531,-419.153173,33.496,-1758.799795452,-1770.028441498,-1780.697349516,-1630.691950575
gdb_4491,Cc1cc(c(o1)N)N,3.66207,1.72961,1.19314,1.0518,69.62,-0.1793,0.0339,0.2132,992.4603,0.131229,-379.950489,-379.942295,-379.941351,-379.982627,30.549,-1557.567699296,-1566.645871999,-1575.536419511,-1450.3615517
gdb_78819,CC1C2C3C1C(C#C)N23,3.00025,1.4774,1.20158,1.9054,80.96,-0.2378,0.0277,0.2654,1077.3803,0.147325,-364.7088,-364.701011,-364.700067,-364.740786,30.977,-1787.3376497541,-1798.4489516171,-1808.52486363,-1664.7876520901
gdb_29472,c1c[nH]c2c1c(c[nH]2)O,3.34359,1.61892,1.09132,3.154,73.32,-0.171,0.0503,0.2213,1025.4755,0.114857,-416.839712,-416.831938,-416.830994,-416.871567,29.905,-1584.5487037691,-1593.0025050171,-1601.299429015,-1481.4088144931
gdb_34728,N#CC1C2C3CN1CC23,3.65812,1.49131,1.44564,4.5941,74.04,-0.2616,0.0214,0.2829,945.8304,0.140254,-380.871554,-380.865133,-380.864189,-380.902281,26.402,-1740.863078196,-1751.9436321181,-1761.426548126,-1623.9004206681
gdb_112435,CCC1OC(=O)CC1O,2.01191,1.52011,0.96191,4.0443,71.58,-0.261,0.013,0.274,1244.5174,0.158775,-460.213774,-460.204679,-460.203735,-460.247873,33.554,-1842.7899925751,-1853.96906541,-1864.637973428,-1714.4204764451
gdb_18609,OC1C2C=CC(=O)C12,3.29516,2.10945,1.78689,3.5225,63.5,-0.2431,-0.0614,0.1817,768.6508,0.107889,-382.547495,-382.541015,-382.540071,-382.577996,25.262,-1465.9030671031,-1474.280312253,-1481.984867755,-1371.4008392121
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_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_87103,CC1OC1(C)C(=O)C#N,2.45228,1.37542,1.00664,4.4316,71.6,-0.2869,-0.092,0.195,1185.4311,0.120688,-437.892405,-437.882767,-437.881822,-437.92733,33.48,-1629.5423540871,-1637.7150313031,-1646.604323797,-1521.6955198021
gdb_117668,CC(O)(CCO)C1CC1,3.10856,0.85535,0.80964,0.1664,81.78,-0.2555,0.0718,0.3272,1546.1377,0.203218,-425.40551,-425.394682,-425.393738,-425.441601,40.178,-2099.096671134,-2112.743109357,-2125.784001395,-1945.4912530601
gdb_90756,OC1CC2C1NCC2=O,2.74244,1.53772,1.28265,3.7371,71.0,-0.2221,-0.016,0.2061,1026.6579,0.148823,-439.084353,-439.076377,-439.075433,-439.117527,30.565,-1749.6488317051,-1760.641534367,-1770.71744638,-1627.3322673891
gdb_55683,CC(=O)CC1(CCC1)O,2.92556,1.13909,0.98905,2.5834,78.79,-0.2344,-0.0068,0.2276,1295.8185,0.180142,-424.241066,-424.231248,-424.230304,-424.275984,36.616,-1996.249201052,-2008.7523178771,-2020.607217905,-1855.2786766931
gdb_63408,CC1(N)CN(C=O)C1=O,3.1159,1.1483,1.02183,4.6296,72.25,-0.24,-0.0391,0.2009,1209.8831,0.134843,-455.180946,-455.171651,-455.170707,-455.215204,33.124,-1661.657637198,-1670.933475236,-1680.416391244,-1546.398666605
gdb_47952,C#CCC#CC#CC=O,9.60997,0.43674,0.41883,3.9986,97.21,-0.2647,-0.0852,0.1795,2396.9183,0.085557,-382.206832,-382.197195,-382.196251,-382.243754,31.918,-1485.3043903651,-1490.8132918761,-1497.924223864,-1399.331264802
gdb_54794,[O-]C(=O)C1C2CC1[NH2+]C2,3.55167,1.2532,1.13449,13.9888,75.74,-0.1721,-0.0108,0.1612,1105.3334,0.150251,-439.034641,-439.027085,-439.026141,-439.067885,29.108,-1718.4541042971,-1729.710360739,-1739.786272752,-1596.181465611
gdb_63100,CC1(O)C2COC(=O)C12,2.77529,1.4201,1.26178,3.4683,68.38,-0.261,0.0075,0.2685,1046.9634,0.135713,-458.993581,-458.98551,-458.984566,-459.02587,31.11,-1704.9595232521,-1715.004059815,-1724.486975823,-1588.825177604
gdb_62509,CC1(C)C(C)(O)C1(C)O,1.58718,1.58693,1.54674,2.0342,82.35,-0.2218,0.0611,0.2829,1165.2308,0.200906,-425.419371,-425.40796,-425.407016,-425.454259,43.103,-2107.7945733831,-2121.0751738591,-2134.116065897,-1953.434261982
gdb_71342,CC12CN3C1C1(CC1)C23,3.15797,1.5523,1.21735,1.9052,84.53,-0.2224,0.0842,0.3066,1083.22,0.17076,-365.897508,-365.889725,-365.888781,-365.92933,31.584,-1905.410998212,-1918.303170617,-1929.56507464,-1769.3871273
gdb_35610,C#CC1CC=CC11CO1,2.26484,1.76427,1.10731,1.8693,79.78,-0.2452,0.0046,0.2497,1089.8895,0.135187,-384.645123,-384.637092,-384.636148,-384.677898,31.083,-1759.6506976561,-1769.7215895971,-1779.204505605,-1644.3333687261
gdb_72652,CC12CCC1(C)OCO2,1.94372,1.92273,1.62027,1.2983,77.08,-0.2485,0.0811,0.3296,1017.7783,0.181894,-424.234062,-424.225395,-424.224451,-424.266894,34.06,-1991.8541280161,-2005.0795077001,-2016.934407728,-1849.5746198831
gdb_102048,OCC(C=O)C(=O)CO,2.48953,1.04231,0.80955,3.8485,66.52,-0.2666,-0.0568,0.2098,1391.2587,0.131644,-496.10883,-496.098507,-496.097563,-496.145416,34.983,-1640.6034552301,-1649.234214016,-1658.717130024,-1526.909492083
gdb_36547,C1C(=NCC#N)OCO1,3.87762,1.01705,0.90065,3.624,67.46,-0.2804,-0.0073,0.2732,1260.1583,0.113278,-453.956546,-453.948361,-453.947417,-453.990802,28.311,-1521.187237512,-1529.382505052,-1537.67942905,-1419.297973673
gdb_14966,CCC1=CCOCC1,4.18964,1.34403,1.12548,1.3927,77.73,-0.2331,0.0265,0.2596,1120.9019,0.178117,-349.018398,-349.010248,-349.009304,-349.05114,30.601,-1897.046930751,-1909.7081798441,-1920.970711376,-1764.094088885
gdb_5427,c1coc(c1C=O)N,3.60163,1.85523,1.22562,4.3936,64.76,-0.2097,-0.0269,0.1828,901.6032,0.096061,-398.641719,-398.634682,-398.633738,-398.672913,26.036,-1376.4253037751,-1383.563846159,-1390.675405656,-1288.735313588
gdb_35468,N#CC1OC2OC1C=C2,3.43732,1.56585,1.45438,3.0325,64.42,-0.2707,-0.0237,0.247,898.9763,0.102595,-436.676934,-436.670433,-436.669489,-436.707937,25.479,-1494.674982262,-1503.039049723,-1510.742977716,-1397.738019451
gdb_128922,c1nnnn1CCC#N,7.18573,0.75937,0.7181,2.7611,67.47,-0.2973,-0.0353,0.262,1457.7821,0.102403,-429.039288,-429.031452,-429.030508,-429.073333,26.735,-1400.30515877,-1407.830246698,-1415.534174691,-1304.556698005
gdb_28327,c1c(cn2c1NCC2)N,4.73782,1.20781,0.98173,2.6268,81.06,-0.1538,0.0659,0.2198,1187.4036,0.151565,-398.15133,-398.14349,-398.142546,-398.18337,30.765,-1767.478244922,-1778.556288808,-1788.632200821,-1644.345918906
gdb_68099,OC12CC(O)(CC1)C2=O,2.52211,1.69007,1.32567,1.0147,67.64,-0.2343,-0.0155,0.2188,992.6299,0.135354,-458.964008,-458.955744,-458.954799,-458.996361,31.994,-1686.4021995951,-1696.325626921,-1705.80791542,-1570.308014523
gdb_6718,CC(O)CCCC=O,6.30961,0.67152,0.63447,3.4669,73.18,-0.2467,-0.0182,0.2285,1738.8044,0.173915,-386.15587,-386.145835,-386.144891,-386.191879,34.781,-1846.6359952361,-1858.113762355,-1869.376293887,-1715.477201601
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_40063,C1OC11CC2CCC1O2,3.21975,1.52359,1.41869,2.8481,73.13,-0.2481,0.0755,0.3236,992.6798,0.161817,-423.019401,-423.012415,-423.011471,-423.050714,28.626,-1857.4950384811,-1869.998155306,-1880.667063324,-1727.6333059491
gdb_24242,C1C2OC3=C(C=CN3)C12,4.05844,1.59971,1.25107,0.6788,74.12,-0.1742,0.0576,0.2317,969.377,0.127424,-400.75172,-400.74517,-400.744226,-400.782333,27.129,-1677.937103185,-1688.048155702,-1696.938075705,-1567.640473764
gdb_127214,Cn1c(noc1=O)C=O,3.4472,1.30928,0.95465,4.8805,62.5,-0.2701,-0.102,0.1682,1120.0935,0.08812,-489.900307,-489.892215,-489.891271,-489.933597,27.697,-1349.563526012,-1356.039418892,-1363.1503508801,-1260.183026579
gdb_133252,CN1N=NC(=N)N=C1F,3.25505,1.50319,1.03842,5.055,67.21,-0.2547,-0.0798,0.175,1049.7319,0.088678,-490.182275,-490.174502,-490.173558,-490.215747,27.328,-1256.795105488,-1263.47054623,-1270.581478218,-1167.203763031
gdb_105536,COC1(CCC1)C1CO1,2.32052,1.49196,1.11232,1.6106,78.11,-0.2494,0.0765,0.3259,1183.1797,0.180978,-424.177151,-424.1678,-424.166856,-424.211876,34.555,-1956.1419633171,-1968.938126845,-1980.793026873,-1815.050329721
gdb_90361,CC12OC(=O)C1CC2O,2.4152,1.55659,1.31853,5.2121,68.35,-0.2661,0.0126,0.2787,1036.8334,0.134764,-458.97466,-458.966285,-458.96534,-459.007635,31.43,-1693.086425463,-1702.9401992901,-1712.4224877891,-1577.382550989
gdb_15083,CCC(CO)C1CO1,2.63545,1.49389,1.04628,3.2308,71.09,-0.2522,0.079,0.3312,1169.5412,0.175931,-386.116675,-386.107502,-386.106558,-386.150845,33.168,-1822.040779981,-1834.0594598581,-1845.32199139,-1689.727997295
gdb_132337,c1c(nc(oc1=O)F)F,2.03907,1.85731,0.97197,1.2556,52.89,-0.278,-0.0728,0.2052,1026.5919,0.052854,-557.876652,-557.870056,-557.869112,-557.908168,24.013,-1153.8710793081,-1158.62006742,-1163.9520113931,-1083.660352316
gdb_73311,CC12OCC3(C)CC1C23,3.15744,1.52325,1.34129,1.5172,81.77,-0.221,0.0901,0.3111,1065.45,0.182797,-387.074914,-387.06679,-387.065846,-387.106766,33.034,-2028.663178447,-2042.2299230271,-2054.084823055,-1886.024735166
gdb_84579,CC1N=CN2C=NCC12,2.85311,1.76139,1.27947,0.8637,76.27,-0.2294,0.0049,0.2343,999.6961,0.151324,-398.151247,-398.143919,-398.142974,-398.183313,28.305,-1767.426161675,-1778.825490169,-1788.900774673,-1644.310150893
gdb_109354,C1CC=C(CC=C1)CO,3.06321,1.11774,0.8652,1.329,86.14,-0.2227,0.0221,0.2448,1366.1679,0.183189,-387.092329,-387.083186,-387.082242,-387.126555,34.433,-2039.5912476821,-2052.5185605911,-2064.373460619,-1898.442510767
gdb_26265,CC(C)c1ccncc1,3.46621,1.0728,0.99715,2.6286,87.75,-0.248,-0.0173,0.2308,1296.1392,0.172758,-366.083297,-366.074722,-366.073778,-366.116966,32.44,-2021.9952678131,-2034.3904530901,-2045.652357113,-1887.1304060241
gdb_5368,CN=c1ccocc1,5.21261,1.54252,1.19923,2.3222,74.22,-0.2135,-0.0243,0.1891,965.8414,0.120221,-362.682031,-362.674995,-362.674051,-362.713455,26.055,-1538.054679432,-1546.9715823221,-1555.269133829,-1437.394078215
gdb_113558,COC1CC11OCC1O,2.42093,1.25691,1.23563,3.2193,72.6,-0.2167,0.0563,0.273,1161.6133,0.156622,-460.098556,-460.089084,-460.08814,-460.13326,34.137,-1770.4896606131,-1781.432162555,-1792.101070573,-1642.499787428
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_76248,OC1C(O)C(=O)C1C#C,2.77186,1.36507,1.08134,1.8233,68.22,-0.2521,-0.042,0.2101,1101.3776,0.109487,-457.71767,-457.70874,-457.707796,-457.751364,32.697,-1532.1655074671,-1539.893908311,-1548.190832309,-1430.283773736
gdb_31818,CCc1cnc(cn1)N,4.6624,1.00057,0.87755,1.6137,84.99,-0.2162,-0.0339,0.1823,1348.8716,0.149586,-398.195159,-398.186701,-398.185757,-398.22865,31.913,-1794.981336883,-1805.6715802071,-1815.74749222,-1672.7595264261
gdb_61577,CC(CC1CC1)C1CC1,3.76946,0.77723,0.68456,0.0508,93.28,-0.2619,0.0938,0.3557,1742.7614,0.2285,-352.335083,-352.324972,-352.324028,-352.370665,38.347,-2327.912180403,-2343.7869030851,-2358.013787133,-2161.12844582
gdb_8281,CC1CC(CC=O)C1,5.26586,0.9446,0.87473,2.8304,76.52,-0.246,-0.0187,0.2273,1353.7639,0.175676,-349.011502,-349.002658,-349.001714,-349.045885,31.875,-1892.7196286871,-1904.9453865341,-1916.207918066,-1760.7965290901
gdb_132447,c1cc(oc(=O)c1N)F,3.28647,1.38555,0.97552,4.0039,67.1,-0.2041,-0.0447,0.1593,1083.3964,0.0893,-497.908508,-497.901198,-497.900254,-497.94022,28.075,-1406.754068763,-1413.7213011901,-1420.8322331781,-1316.778690798
gdb_44141,O=C1CC2C(C3CN3)N12,2.89919,1.48299,1.20106,3.0815,71.21,-0.2512,-0.018,0.2333,1048.7884,0.136671,-417.949051,-417.941321,-417.940377,-417.982026,29.166,-1652.8172904061,-1663.0758075381,-1672.558723546,-1537.0092494381
gdb_37772,C1C2C3C=CC=CC1C23,2.68613,2.00521,1.43803,0.6616,86.45,-0.2067,-0.0231,0.1836,953.3565,0.163267,-348.737146,-348.730522,-348.729578,-348.767704,28.254,-1953.729191212,-1966.4607213131,-1977.129629331,-1823.905736729
gdb_33256,c1c[nH]cc1OCCO,5.32066,0.78742,0.71814,3.3585,75.12,-0.1959,0.0459,0.2418,1549.3172,0.14843,-439.100547,-439.091773,-439.090829,-439.134889,32.445,-1759.8107124511,-1770.302662931,-1780.378574944,-1638.227078647
gdb_132990,Cn1ccnc(c1=O)F,2.53219,1.82202,1.06661,5.0993,67.98,-0.2299,-0.0545,0.1754,1031.4075,0.101399,-478.028731,-478.021138,-478.020194,-478.061286,27.683,-1469.924144775,-1477.602344899,-1485.306272892,-1373.740192764
gdb_73646,CC12NCCC1OC2=O,2.35508,1.72145,1.46079,4.8805,70.77,-0.2414,0.0102,0.2515,994.1075,0.149246,-439.121252,-439.113424,-439.11248,-439.153392,30.291,-1772.8032862961,-1783.8888602901,-1793.964772303,-1649.837877674
gdb_102035,CCN(C=O)C(=O)NC,2.15559,1.35388,0.89646,1.1811,75.29,-0.2521,-0.0147,0.2375,1330.9822,0.158548,-456.418808,-456.408673,-456.407729,-456.454755,35.116,-1810.5755630421,-1821.101399008,-1831.770307026,-1683.005493378
gdb_29519,c1c(c2c([nH]1)CCC2)N,2.9888,1.51742,1.03082,1.6818,83.51,-0.1688,0.0575,0.2263,1154.8475,0.162983,-382.110388,-382.102222,-382.101278,-382.142762,31.892,-1890.390942788,-1902.153598993,-1912.822507011,-1761.090830811
gdb_95869,OC1CCOC(C1)C#N,2.45418,1.34063,1.09965,3.2119,71.43,-0.2755,0.0158,0.2914,1147.9095,0.148811,-439.102001,-439.093624,-439.09268,-439.134941,31.747,-1760.723110537,-1771.46418209,-1781.540094103,-1638.2597091151
gdb_26237,CC(O)C1=CN=C(C)O1,3.35719,1.05136,0.96012,1.9671,75.18,-0.2335,0.0032,0.2367,1306.5458,0.146693,-439.129422,-439.120135,-439.11919,-439.164083,33.259,-1777.930034826,-1788.100073189,-1798.175357693,-1656.5465763931
gdb_76007,CC1C(C#C)C1(C)C#C,2.5068,1.18784,1.04866,0.6941,90.81,-0.2351,0.0255,0.2605,1254.1862,0.155011,-348.683665,-348.673369,-348.672424,-348.718311,38.281,-1920.1693823831,-1930.5966994361,-1941.264979945,-1792.9111846921
gdb_3376,C#CC1C2CCN12,5.32122,2.36423,2.15737,1.5269,62.8,-0.2312,0.0307,0.2619,652.2278,0.113723,-287.354343,-287.348169,-287.347224,-287.384054,23.755,-1372.951413951,-1381.520676855,-1389.225232357,-1280.599031894
gdb_23401,ON=C1C2COC1C=C2,3.00504,1.45917,1.41322,1.4346,72.57,-0.2398,-0.0065,0.2334,981.9542,0.125594,-437.82419,-437.817089,-437.816145,-437.855567,28.296,-1586.736827652,-1596.501495201,-1605.391415204,-1476.663591435
gdb_40189,C1OC11CCC2OC2C1,3.30232,1.42464,1.19783,0.6621,74.13,-0.261,0.0901,0.3511,1068.4248,0.160716,-423.006974,-422.999523,-422.998579,-423.038813,29.846,-1849.6969841381,-1861.908309278,-1872.577217296,-1720.1653213401
gdb_122998,CCOCCC1(C)CO1,4.5011,0.60396,0.58048,1.311,83.85,-0.2506,0.0886,0.3392,2024.0201,0.202703,-425.406338,-425.395432,-425.394488,-425.443657,38.491,-2099.6162485861,-2113.2137411071,-2126.254633145,-1946.781411564
gdb_43013,O=C1C2CN2CC2NC12,2.34833,2.02118,1.3781,3.4749,73.08,-0.2329,-0.0253,0.2075,953.6899,0.138732,-417.974681,-417.967721,-417.966777,-418.005881,27.957,-1668.900346076,-1679.642045138,-1689.124961146,-1551.978476633
gdb_46942,O=C1CNC2CC3C2C13,2.77909,1.80833,1.36629,3.1074,74.71,-0.2072,-0.0124,0.1948,963.4752,0.15103,-401.934445,-401.927602,-401.926658,-401.965612,28.141,-1792.256065296,-1803.960363164,-1814.036275177,-1668.936114089
gdb_116909,CC1(CC1)C#CCOC,4.48222,0.58089,0.56078,0.9039,91.84,-0.2364,0.0388,0.2752,2089.713,0.179832,-387.038861,-387.028227,-387.027283,-387.076135,37.421,-2006.03959647,-2018.0312934601,-2029.886193488,-1866.8035069871
gdb_76282,CC1N(C)C(=N)NC1=O,2.42102,1.62573,1.03359,0.9022,75.75,-0.2271,-0.0006,0.2265,1146.9986,0.148214,-435.332303,-435.323162,-435.322218,-435.366359,33.14,-1744.364578416,-1754.6256055841,-1764.701517597,-1622.241286872
gdb_27023,C#Cc1c(oc(=O)[nH]1)N,3.0718,1.32392,0.92611,4.3961,72.38,-0.1925,-0.0043,0.1882,1155.7815,0.088569,-452.769255,-452.760854,-452.75991,-452.802125,30.979,-1404.003069307,-1410.285689415,-1417.396621403,-1314.615039766
gdb_32555,COc1coccc1=O,2.64117,1.57614,0.99334,4.2983,71.6,-0.2295,-0.0339,0.1956,1125.9454,0.113249,-457.789845,-457.782162,-457.781217,-457.822213,28.606,-1577.4559695421,-1585.966874109,-1594.263170598,-1474.742158877
gdb_132811,c1c(c(c(cn1)F)O)O,2.36882,1.83397,1.03368,3.0217,63.72,-0.2345,-0.0137,0.2208,1026.2428,0.089604,-497.901866,-497.894585,-497.893641,-497.933396,27.997,-1402.5861539851,-1409.571584173,-1416.682516161,-1312.4965693821
gdb_9121,C(C#CC(=O)C=O)O,5.28351,0.82737,0.71856,6.0155,64.19,-0.2581,-0.1076,0.1505,1439.9008,0.079841,-418.440448,-418.431566,-418.430622,-418.475739,28.317,-1262.3968783311,-1267.489113866,-1274.0076773581,-1184.01535665
gdb_52901,CC#CC1(CC1)NC=O,2.3222,1.05371,0.8444,3.4455,83.02,-0.2364,0.0233,0.2598,1441.1145,0.145556,-401.934688,-401.924665,-401.923721,-401.972153,34.786,-1792.4085499831,-1802.1173692311,-1812.193281244,-1673.0406504581
gdb_80100,CC1C2C=CCC12C#C,2.57608,1.47747,1.22285,0.8796,87.79,-0.2284,0.0122,0.2406,1108.2037,0.158827,-348.724262,-348.715839,-348.714895,-348.756725,33.377,-1945.6443652561,-1957.2470066661,-1967.915914684,-1817.0163154181
gdb_111344,OCC1C2CC2C11CC1,2.40634,1.41094,1.06213,1.7258,82.2,-0.2443,0.0695,0.3139,1206.4491,0.182695,-387.036749,-387.028094,-387.027149,-387.070012,33.918,-2004.714297462,-2017.947834763,-2029.802107282,-1862.9612693801
gdb_102783,CCC(OC=O)C(C)=O,1.76624,1.38565,0.82123,5.9582,74.18,-0.2624,-0.0336,0.2288,1405.7604,0.155249,-460.208192,-460.19778,-460.196836,-460.244415,35.987,-1839.2872373371,-1849.639880819,-1860.308788837,-1712.2505503231
gdb_119502,COCC12CN1C1CC21,3.70682,1.09507,0.97476,1.7672,79.55,-0.2175,0.0717,0.2893,1293.9895,0.169939,-403.043498,-403.034886,-403.033942,-403.077131,32.694,-1860.3451843591,-1872.716524294,-1883.978428317,-1725.2017085741
gdb_91497,CC1OC2CC11OCC21,2.58926,1.85828,1.48482,0.9008,75.24,-0.2395,0.044,0.2835,963.3796,0.159949,-422.903605,-422.896356,-422.895412,-422.934794,30.014,-1784.8320063171,-1797.1700882751,-1807.838996293,-1654.8924626691
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_46743,O=C1CNC2C3OC3C12,2.78623,1.84215,1.43869,3.5468,66.67,-0.2176,-0.023,0.1946,914.1926,0.125646,-437.848512,-437.841635,-437.840691,-437.879948,27.133,-1601.9991015501,-1611.904331115,-1620.794251118,-1491.9628883641
gdb_105858,COC12C(N)C1OC2=O,2.10704,1.67192,1.25636,3.7405,65.18,-0.2385,-0.0056,0.2329,1055.1858,0.122749,-474.985274,-474.976466,-474.975522,-475.01908,31.557,-1551.1426346451,-1559.835516822,-1568.725436825,-1442.337594117
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_97660,CCC#CC1(C)CN1C,2.91196,0.81169,0.70182,1.4359,94.21,-0.2167,0.0439,0.2606,1736.2408,0.191358,-367.167504,-367.156543,-367.155599,-367.205578,39.028,-2074.4932982621,-2087.1683525531,-2099.616248586,-1929.0216518461
gdb_18473,CC1OC2C(CO)C12,3.52891,1.50838,1.3299,1.9007,67.62,-0.2378,0.0726,0.3104,991.7586,0.153266,-384.887989,-384.879951,-384.879007,-384.920387,30.13,-1678.8808767211,-1689.834673825,-1699.911213347,-1558.827109859
gdb_1249,CC(C)COC=O,6.6296,1.2486,1.12472,4.0394,62.11,-0.2771,0.0095,0.2866,1052.1515,0.146269,-346.886411,-346.877908,-346.876964,-346.92005,29.086,-1581.7387184671,-1591.511543633,-1600.995714659,-1471.590808679
gdb_108455,OCC12COC1CC2=O,2.39693,1.64876,1.1968,2.0257,68.22,-0.2557,-0.0401,0.2157,1048.6839,0.135108,-458.936228,-458.928001,-458.927057,-458.969371,30.523,-1668.9699995751,-1678.916644734,-1688.399560742,-1553.3715466131
gdb_127950,CN=c1[nH]c(=O)nn[nH]1,3.96834,1.21104,0.93335,4.8524,70.4,-0.2612,-0.0852,0.176,1175.8947,0.101553,-466.180909,-466.172791,-466.171847,-466.214358,28.687,-1352.497758096,-1359.845260977,-1367.54918897,-1256.119278295
gdb_30022,Cn1cnc2c1COC2,3.20415,1.56639,1.07339,4.1951,75.21,-0.2116,0.026,0.2376,1087.9381,0.138523,-418.027399,-418.019559,-418.018615,-418.060266,28.291,-1701.981365538,-1712.1708566801,-1721.653772688,-1586.105553598
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_44933,N=C1OC2OC1CC=C2,2.73825,1.87774,1.60207,2.2984,68.75,-0.2558,-0.0101,0.2457,889.0774,0.127389,-437.907361,-437.900858,-437.899914,-437.938152,26.404,-1638.927378691,-1649.067296622,-1657.957216625,-1528.4864222
gdb_105647,COC1(CCC1C)C#N,2.01541,1.39697,1.26875,3.3886,79.95,-0.2748,0.0225,0.2973,1176.2952,0.169369,-403.146778,-403.137027,-403.136082,-403.181219,35.534,-1925.1543138791,-1936.8109210631,-1948.072197577,-1790.517865366
gdb_43,CC1CC1,15.61472,6.31363,5.54514,0.1136,41.96,-0.2727,0.1012,0.3738,298.6061,0.109284,-157.116735,-157.11209,-157.111146,-157.143262,16.49,-1083.998579667,-1091.748943326,-1098.270016854,-1010.652190202
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_90299,CC1CC2=CC3CC3C12,2.85757,1.61791,1.3142,0.4887,87.91,-0.2169,0.0208,0.2377,1058.7806,0.184611,-349.924113,-349.916488,-349.915543,-349.955791,31.552,-2070.710046501,-2084.5905455811,-2096.4448181,-1928.218440326
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_25309,c1nc(c(o1)C=O)C=O,2.8423,1.34367,0.91236,1.2178,67.31,-0.2777,-0.1091,0.1685,1145.1193,0.077093,-472.663561,-472.656129,-472.655185,-472.696214,25.563,-1349.9500715561,-1355.9521951411,-1362.4701311241,-1267.163436695
gdb_44725,O=C1CC2OC(C#C)C12,2.39492,1.74893,1.21963,1.7625,70.85,-0.2503,-0.0353,0.215,1009.5983,0.110602,-420.565595,-420.557805,-420.556861,-420.598378,29.325,-1573.412929055,-1581.857317668,-1590.154241666,-1471.2155582971
gdb_2040,CC1(O)CC2NC12,4.43951,2.51745,2.2454,0.6162,60.27,-0.2287,0.0763,0.3049,665.9303,0.13635,-325.728744,-325.72194,-325.720996,-325.758796,26.681,-1470.872938383,-1480.823348596,-1489.714523617,-1365.107551451
gdb_64528,CC1(C=O)C2C3CN2C13,3.95411,1.32309,1.13098,3.5082,76.8,-0.2316,-0.0249,0.2067,1089.7663,0.146756,-401.855223,-401.847412,-401.846468,-401.887482,30.13,-1742.5435472981,-1753.6404164541,-1763.716328467,-1619.908835919
gdb_3198,C1CC2CCC1C2,3.68948,3.201,2.76562,0.0607,69.16,-0.2839,0.078,0.3619,641.2728,0.176672,-273.812948,-273.807327,-273.806383,-273.841982,23.683,-1808.649110412,-1822.008777022,-1832.678940058,-1682.752607251
gdb_117726,COCC(C)(O)CCO,3.7243,0.70256,0.67977,2.9745,79.15,-0.2546,0.072,0.3266,1766.1137,0.20226,-462.549,-462.537434,-462.53649,-462.586079,41.251,-2052.4620847811,-2065.644793853,-2078.685685891,-1899.220621927
gdb_92840,CC1CC=C2CCC2O1,2.72869,1.52204,1.27422,1.1117,84.73,-0.2327,0.0167,0.2495,1098.5899,0.183731,-387.08379,-387.075609,-387.074665,-387.116292,32.567,-2034.2329483311,-2047.7639248981,-2059.618824926,-1892.0023859001
gdb_21568,c1c(cn[nH]c1=O)N,3.99467,1.8973,1.28729,4.9204,64.83,-0.2243,-0.0444,0.1799,867.8974,0.098371,-394.824816,-394.818241,-394.817297,-394.855319,25.436,-1330.445209309,-1337.873033342,-1344.984592839,-1241.961420237
gdb_32252,COc1ccncc1N,2.63945,1.55912,0.98724,3.672,80.16,-0.201,0.003,0.2041,1160.8691,0.138208,-418.058531,-418.050426,-418.049481,-418.091031,30.989,-1721.5169757261,-1731.5401769831,-1741.022465482,-1605.410867983
gdb_54237,NC(=O)C1(N)COC1=N,2.40289,1.51782,1.27627,1.4085,66.26,-0.2413,-0.0004,0.2409,1035.6258,0.124941,-471.225705,-471.21685,-471.215906,-471.259679,32.4,-1541.140141185,-1549.8029029301,-1558.6928229331,-1432.080332003
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_1151,CC12CC(O)(C1)C2,5.90199,2.00364,1.99953,1.4144,64.77,-0.2546,0.0833,0.3379,730.5993,0.148237,-309.678595,-309.671798,-309.670854,-309.708628,26.957,-1588.008160886,-1598.8521439151,-1608.336314941,-1475.853477316
gdb_14632,C(COC=O)OC=O,2.82807,1.35886,0.98053,5.4954,56.45,-0.2891,-0.0031,0.286,1120.8051,0.104722,-456.849119,-456.840547,-456.839603,-456.885625,27.463,-1381.823136193,-1388.886377497,-1396.590932999,-1290.5770525031
gdb_45271,N=C1OC2CC3CCC123,2.90066,1.69423,1.27872,2.8176,77.31,-0.253,0.0213,0.2743,1011.3871,0.149475,-401.916563,-401.909423,-401.908479,-401.94807,28.649,-1781.034949358,-1792.552877053,-1802.628789066,-1657.928351211
gdb_121170,CCCC1COC1=NC,2.39798,0.99127,0.74684,1.882,85.9,-0.2467,0.032,0.2787,1605.5,0.193106,-404.353431,-404.343072,-404.342127,-404.389806,36.328,-2054.4883113421,-2067.5404985421,-2079.987767066,-1907.6945034631
gdb_105424,C1C(CO1)(CO)OC=O,2.21173,1.30431,0.96677,1.9246,65.24,-0.2705,-0.013,0.2575,1220.9142,0.133818,-496.083985,-496.074912,-496.073968,-496.118412,32.003,-1625.0129941251,-1634.428139161,-1643.911055169,-1509.964239047
gdb_80367,CC1C2N1CC2(N)C#N,2.33328,1.69939,1.19438,2.7365,75.67,-0.2449,0.0174,0.2623,1069.4782,0.147888,-398.082934,-398.074251,-398.073307,-398.115885,33.038,-1724.5591393581,-1735.1081931571,-1745.18410517,-1601.998474041
gdb_124960,Cc1c(c(n[nH]1)O)C=O,2.49017,1.64592,0.99708,5.7292,71.54,-0.2349,-0.0486,0.1864,1115.3159,0.113533,-453.997029,-453.988866,-453.987921,-454.030503,29.454,-1546.5906843591,-1554.799757097,-1563.096053586,-1444.210708482
gdb_41062,C1OC23CN4C5C2C5C134,3.36115,2.16986,1.9373,1.0426,69.5,-0.2102,0.0382,0.2484,772.7973,0.12613,-400.574233,-400.568538,-400.567594,-400.603817,24.84,-1566.562413302,-1577.209986014,-1586.099906017,-1455.62007712
gdb_104424,CC1(CO)OCCC=C1,2.79497,1.2532,1.16183,2.475,80.49,-0.2437,0.0159,0.2597,1187.1172,0.182804,-424.23496,-424.226009,-424.225065,-424.268165,34.957,-1992.4176310981,-2005.464798226,-2017.319698254,-1850.372183822
gdb_129121,N=C1N=CC(=O)NN=N1,3.19544,1.5707,1.20132,1.7406,66.89,-0.2728,-0.1039,0.1689,959.1002,0.078331,-464.947236,-464.940201,-464.939257,-464.979103,25.857,-1206.208467453,-1212.458457093,-1218.976393076,-1122.208230186
gdb_79447,CC1C2C3CC2C(O)C13,3.15675,1.50716,1.27857,1.3105,81.72,-0.2541,0.0784,0.3325,1071.0207,0.184615,-387.056177,-387.048568,-387.047624,-387.087638,31.652,-2016.9055423141,-2030.7954540291,-2042.650354057,-1874.0217430141
gdb_113929,CCC1CC1OC(C)C,2.72374,0.89255,0.78229,1.071,90.49,-0.2289,0.0845,0.3134,1643.9254,0.226231,-389.482224,-389.471182,-389.470238,-389.518781,40.667,-2283.568629409,-2298.8585137031,-2313.085397751,-2117.140692429
gdb_20428,C1CN1c2n[nH]nn2,6.40517,1.59879,1.34881,2.476,60.1,-0.2392,-0.0232,0.216,859.5621,0.098167,-390.910949,-390.904624,-390.90368,-390.94226,22.639,-1223.619332167,-1231.203405941,-1238.314965438,-1135.282380201
gdb_26200,Cc1cc([nH]c1)N(C)C,3.70861,1.01745,0.86103,1.6175,88.42,-0.172,0.0575,0.2295,1426.6431,0.182424,-383.298946,-383.289071,-383.288127,-383.333819,36.396,-2008.370164896,-2020.837513708,-2032.692413736,-1867.267236138
gdb_114019,OCC1CC1CNC=O,4.49861,0.62758,0.58579,2.8274,78.45,-0.2479,0.0327,0.2806,1865.4766,0.170285,-440.286511,-440.276398,-440.275454,-440.323316,35.449,-1876.1621762131,-1887.59099763,-1898.852901653,-1742.7531353041
gdb_97688,COC1(CC1)C#CCO,2.76551,0.81812,0.70954,1.7066,82.54,-0.2404,0.0279,0.2684,1645.5772,0.15636,-422.961286,-422.950982,-422.950038,-422.997839,36.289,-1821.027352946,-1831.448394909,-1842.117302927,-1694.4537675741
gdb_129328,N=C1ON=NN1CC#C,3.12599,1.27651,1.028,1.8401,66.65,-0.2518,-0.0468,0.205,1114.0921,0.087767,-448.835989,-448.827975,-448.82703,-448.869911,28.498,-1285.004145074,-1291.528983656,-1298.639288135,-1195.916064835
gdb_55008,NC(=[NH2+])C1CC1C([O-])=O,3.01897,1.13503,0.97871,8.3687,71.7,-0.2382,-0.0023,0.2359,1224.3565,0.136172,-455.184666,-455.175971,-455.175027,-455.218487,32.497,-1663.991970678,-1673.6443141161,-1683.127230124,-1548.458778652
gdb_68693,OC12CC(COC1)C=C2,2.62616,1.81686,1.51471,0.5699,74.6,-0.235,0.0134,0.2484,948.5763,0.161475,-423.028194,-423.020924,-423.01998,-423.059216,30.364,-1863.012725118,-1875.3376293871,-1886.006537405,-1732.9683874671
gdb_10066,CCC(CC#C)OC,3.33995,1.23471,0.97427,0.7199,77.6,-0.2399,0.0498,0.2897,1244.6294,0.173479,-348.966541,-348.956318,-348.955373,-349.002524,35.805,-1864.5061965381,-1875.8666194741,-1887.128523497,-1733.5871113411
gdb_111516,OCC1C2NC2CC1O,2.84998,1.41877,1.1963,4.123,73.5,-0.2426,0.0636,0.3062,1096.5207,0.173964,-440.269011,-440.261116,-440.260172,-440.301192,31.881,-1865.180768713,-1878.001405092,-1889.263309115,-1728.8701261881
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_74426,CC1=CC2(C)CC2OC1,2.66703,1.44104,1.0881,1.1237,85.61,-0.213,0.0213,0.2343,1201.7766,0.182115,-387.08866,-387.079811,-387.078867,-387.121597,34.55,-2037.2889171611,-2050.4007177161,-2062.255617744,-1895.3313211451
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_57725,CC(O)(COC=O)C#N,3.6686,0.88492,0.86684,1.1876,67.17,-0.2927,-0.0078,0.2848,1346.1086,0.120969,-475.049319,-475.039554,-475.03861,-475.084379,34.092,-1591.3314485501,-1599.4238046141,-1608.3137246171,-1483.3133043081
gdb_113164,CCC1CC1(C)C(N)=O,2.96109,0.98367,0.85649,3.3861,83.94,-0.2408,0.0357,0.2764,1463.071,0.192513,-404.386492,-404.375758,-404.374813,-404.422588,39.083,-2075.2343863911,-2088.0512577161,-2100.49852624,-1928.2655035011
gdb_80582,CC1C2CC(C12)C(C)=O,3.47001,1.03371,0.96739,2.4879,83.09,-0.2386,-0.0076,0.231,1336.8398,0.181216,-387.085306,-387.07594,-387.074996,-387.119856,34.793,-2035.1842519751,-2047.9716303771,-2059.826530405,-1894.2388279761
gdb_126498,CCC1CC2=NC=NN12,3.42436,1.33571,1.02151,3.8198,77.52,-0.252,0.0216,0.2737,1171.639,0.149939,-398.124944,-398.117005,-398.116061,-398.158149,29.166,-1750.9207924481,-1761.9367129431,-1772.012624956,-1628.519514417
gdb_54034,NC(=O)C(C=O)C1CC1,2.27079,1.33357,0.9125,1.6109,73.19,-0.2515,-0.0449,0.2067,1273.161,0.14617,-439.115205,-439.105884,-439.104939,-439.15027,33.728,-1769.008739373,-1779.15744243,-1789.232726934,-1647.878794576
gdb_94644,OC1COC1CCC#C,3.58522,0.80363,0.71097,3.0355,78.07,-0.2477,0.0525,0.3003,1587.3293,0.156813,-422.967009,-422.95719,-422.956246,-423.002743,35.095,-1824.6185869531,-1835.3439707811,-1846.012878799,-1697.53107171
gdb_40849,C1C2C3C1N2C31COC1,5.05705,1.27473,1.18147,2.7672,75.68,-0.2387,0.0723,0.311,1061.4052,0.1485,-401.819468,-401.812526,-401.811582,-401.851058,27.457,-1720.106963003,-1731.7491374801,-1741.825049493,-1597.0524481031
gdb_75852,CN1C(=O)CC=C1C#C,3.21834,1.35173,0.96334,3.019,81.39,-0.2122,-0.0349,0.1774,1164.6236,0.123071,-400.76706,-400.758364,-400.75742,-400.800436,31.904,-1687.563091245,-1696.327509448,-1705.217429451,-1579.000269191
gdb_24076,c1coc(n1)NCC#N,7.29852,0.78809,0.71974,3.5099,69.27,-0.2229,0.009,0.2319,1452.1461,0.102402,-432.900911,-432.892999,-432.892055,-432.934755,27.87,-1474.347455716,-1481.825480469,-1489.529408462,-1378.833055808
gdb_118853,CCOC1(C)CC1CO,2.26103,0.99772,0.78882,1.0973,83.51,-0.2427,0.0805,0.3231,1566.4093,0.202649,-425.404346,-425.3933,-425.392356,-425.441082,39.761,-2098.366250658,-2111.8758919191,-2124.916783957,-1945.165575889
gdb_60515,OC(C1CO1)C(=O)C#N,2.62422,1.266,1.00921,2.673,63.96,-0.284,-0.1053,0.1787,1151.9907,0.098394,-473.803992,-473.795199,-473.794254,-473.83841,30.443,-1437.7291680211,-1444.654357345,-1452.357657829,-1342.679124773
gdb_36575,C(C#N)NC(C#N)C#N,2.71038,0.91123,0.71277,2.6078,68.14,-0.3076,-0.0472,0.2604,1453.9539,0.088823,-411.789746,-411.780734,-411.77979,-411.824743,30.167,-1392.66209915,-1398.561311259,-1405.672243247,-1304.504614758
gdb_98644,COC(=O)C1CC(=N)O1,5.31261,0.872,0.84235,3.7984,68.15,-0.2683,-0.0144,0.2539,1380.1505,0.123149,-475.046639,-475.037742,-475.036797,-475.082086,30.675,-1589.6497244301,-1598.286758306,-1607.1760508,-1481.8744261711
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_23112,ON=C1CCCC1C=O,2.22695,1.36979,0.92203,2.3691,75.85,-0.2434,-0.0225,0.2208,1254.2591,0.146966,-439.072077,-439.063288,-439.062344,-439.10636,32.175,-1741.945531221,-1752.4280690661,-1762.503981079,-1620.324874386
gdb_94418,OC1CCC11CCC1=O,2.40945,1.39476,1.23549,3.4682,76.44,-0.2319,-0.0215,0.2104,1119.4641,0.158441,-423.022666,-423.013969,-423.013025,-423.056696,32.737,-1859.5438553661,-1870.973304292,-1881.64221231,-1731.3870647871
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_22937,CC12CC1CCC2=NO,2.49483,1.48858,1.0656,0.9197,82.77,-0.2269,0.0182,0.2451,1176.5695,0.17119,-403.121722,-403.113055,-403.112111,-403.154603,33.937,-1909.4314483751,-1921.7682753151,-1933.030179338,-1773.8160858221
gdb_21494,c1cn[nH]c1C(=O)N,5.19021,1.58613,1.23606,2.9748,61.89,-0.2544,-0.035,0.2194,902.4177,0.098614,-394.833051,-394.826323,-394.825379,-394.864218,24.917,-1335.612745924,-1342.94456108,-1350.056120577,-1247.545622828
gdb_29216,c1c(c(nc(=O)[nH]1)N)N,3.21486,1.42569,0.9916,6.8978,73.23,-0.2077,-0.0261,0.1815,1114.0088,0.115869,-450.200591,-450.192741,-450.191797,-450.232735,30.392,-1513.452561578,-1521.857417124,-1530.154341122,-1409.877808565
gdb_126053,CC1NC1C1=NOC=N1,3.87987,1.12889,1.04187,2.1938,70.93,-0.2578,-0.0264,0.2314,1171.5514,0.125511,-434.040698,-434.032979,-434.032035,-434.073804,28.238,-1561.722436385,-1571.098675863,-1579.988595866,-1452.373973063
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_33466,N#CC1(CN1)C1CCC1,2.80361,1.26936,0.99807,2.9156,80.28,-0.2677,0.0177,0.2853,1223.3203,0.160613,-382.047661,-382.039176,-382.038232,-382.081188,31.878,-1851.029185745,-1862.591666579,-1873.260574597,-1722.452591645
gdb_116697,COC=NC1C2CCC12,3.80855,0.90136,0.84739,2.901,82.79,-0.2305,0.0169,0.2475,1453.8361,0.170343,-403.103926,-403.094791,-403.093847,-403.138999,32.943,-1898.264298211,-1910.307450939,-1921.569354962,-1764.0244353861
gdb_1394,CC(CC#C)C#C,6.62583,1.42684,1.22993,0.1459,68.84,-0.2592,0.0391,0.2983,942.8225,0.122016,-271.319942,-271.311759,-271.310815,-271.352034,29.706,-1499.968648186,-1508.166425762,-1516.464604778,-1402.732991091
gdb_9719,OC1(CCC=C1)C=O,3.87783,1.55285,1.54191,2.6445,66.67,-0.2505,-0.0404,0.2101,895.5582,0.130152,-383.76205,-383.754583,-383.753639,-383.793983,28.025,-1600.195640684,-1609.730639939,-1618.621187451,-1493.2210439091
gdb_76743,CC1C(O)C2(O)CC12O,2.01085,1.78062,1.15296,1.0491,71.6,-0.2245,0.064,0.2884,1108.6718,0.15606,-460.120773,-460.110896,-460.109951,-460.154953,36.85,-1784.4310280661,-1795.1193888631,-1805.7876693721,-1656.1123401651
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_72285,CC12OC3CCOC1C23,3.06794,1.66093,1.39197,1.4185,74.38,-0.2121,0.0747,0.2868,996.6969,0.160643,-422.989999,-422.98256,-422.981616,-423.021461,29.978,-1839.0450188631,-1851.2638741111,-1861.932782129,-1709.276785172
gdb_113572,OCC1CC11COC=N1,4.1883,0.96747,0.89217,2.424,73.81,-0.2308,0.02,0.2508,1311.0653,0.147963,-439.073399,-439.064879,-439.063935,-439.107217,31.224,-1742.7750981191,-1753.4264358851,-1763.502347898,-1620.8626495991
gdb_108235,CN1C2(C)CCC12CO,2.03429,1.45685,1.3701,2.5796,83.06,-0.2421,0.0828,0.3249,1154.8599,0.193238,-404.309725,-404.300128,-404.299184,-404.343494,36.635,-2027.0624029881,-2040.592752046,-2053.040648079,-1878.6333066551
gdb_132812,c1c(c(c(cn1)F)O)F,2.37697,1.78695,1.02008,1.7792,60.07,-0.259,-0.024,0.235,1012.5787,0.07725,-521.919621,-521.912722,-521.911778,-521.950994,26.216,-1317.1677463781,-1323.5043322601,-1330.022268243,-1233.7523474991
gdb_16307,OC1CC2NC12C=O,3.78485,1.69659,1.44332,2.1174,63.09,-0.2522,-0.0424,0.2098,875.6714,0.118815,-399.762219,-399.755009,-399.754065,-399.793685,26.938,-1451.697518361,-1460.504607176,-1468.802158683,-1350.80724885
gdb_55982,CC(=O)OC1COC1=O,3.46979,0.95788,0.88199,3.6293,63.27,-0.2819,-0.0117,0.2702,1325.7032,0.11062,-494.953141,-494.944337,-494.943393,-494.988937,29.748,-1543.2498264431,-1551.056665912,-1559.35358991,-1442.4310929581
gdb_46253,N=C1OCC11NC2CC12,3.15757,1.49602,1.24121,3.5588,73.02,-0.2253,0.0151,0.2404,1028.3708,0.137024,-417.945333,-417.937916,-417.936972,-417.97736,28.965,-1650.484211944,-1660.939139393,-1670.422055401,-1534.081292444
gdb_6567,CC1C2(C)CC1(C)O2,2.81646,2.03696,1.49473,1.7713,75.82,-0.2258,0.089,0.3148,954.0115,0.174785,-348.960611,-348.95197,-348.951026,-348.992915,33.169,-1860.785068168,-1873.1382103421,-1884.400741874,-1727.55737736
gdb_57581,CC(O)(C=O)C#CC#N,3.04713,0.81194,0.74516,3.8887,77.97,-0.2771,-0.077,0.2001,1497.8892,0.096899,-436.671435,-436.661655,-436.66071,-436.706819,33.492,-1491.224310271,-1497.530775721,-1505.234076205,-1397.036464389
gdb_59381,CC(O)C1CC(O1)C#N,4.34026,0.89273,0.84692,3.2503,72.78,-0.2778,-0.0031,0.2747,1384.3665,0.14668,-439.079951,-439.070797,-439.069853,-439.114557,33.194,-1746.8865370871,-1757.1400341471,-1767.21594616,-1625.4685656591
gdb_93397,CC1=CC(=N)OCC1O,2.5102,1.4674,1.0627,2.2808,78.76,-0.2467,-0.0362,0.2106,1156.5411,0.148263,-439.110488,-439.101898,-439.100954,-439.143609,32.396,-1766.04877942,-1776.656191556,-1786.732103569,-1643.6989571271
gdb_87397,CC1NC11C(C)OC1C,2.06662,1.48964,1.13675,1.8328,82.48,-0.2387,0.0703,0.3091,1223.3369,0.192511,-404.318434,-404.308651,-404.307707,-404.352775,36.829,-2032.5273788691,-2045.9410112531,-2058.388907286,-1884.457217684
gdb_6581,CC12CC(C)(O1)C=C2,4.0199,1.94217,1.652,1.5536,71.88,-0.2288,0.0055,0.2343,859.872,0.152596,-347.773085,-347.765623,-347.764679,-347.804028,29.964,-1743.453435348,-1754.7693051451,-1764.845844667,-1622.7426665631
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_15383,CCCC1OC1C#C,3.78534,1.08904,0.91924,1.661,74.86,-0.2593,0.0213,0.2806,1291.4356,0.151198,-347.754057,-347.745064,-347.74412,-347.788288,32.274,-1731.513194096,-1741.8683476141,-1751.944887136,-1612.8656749031
gdb_3693,Cc1[nH]c(=O)[nH]n1,7.33338,2.15928,1.68567,3.2974,51.95,-0.2205,0.0218,0.2422,694.1501,0.09183,-356.748545,-356.742198,-356.741254,-356.77862,22.808,-1186.432521318,-1193.11423715,-1199.633428151,-1106.807276799
gdb_115258,COC1OCC(=C1)C#C,4.97148,0.89861,0.81795,0.5258,81.7,-0.2452,-0.0323,0.2128,1403.8026,0.134229,-421.792737,-421.783811,-421.782867,-421.826746,32.299,-1715.603958419,-1725.112602296,-1734.595518304,-1600.804951923
gdb_54104,NC(=O)C1(N)C2CC1O2,2.94178,1.55414,1.20724,2.3382,68.7,-0.2422,0.0155,0.2577,1027.4206,0.136625,-455.096782,-455.088773,-455.087829,-455.129248,31.652,-1608.843969722,-1618.926784334,-1628.409700342,-1492.460503001
gdb_126273,CCc1cnoc1C=O,2.31826,1.3796,0.91904,5.2244,75.1,-0.2693,-0.0799,0.1895,1245.1434,0.123586,-437.893145,-437.884679,-437.883734,-437.927526,29.781,-1630.006710747,-1638.914828511,-1647.8041210051,-1521.818511566
gdb_15111,C#CCCCN1CC1,8.28916,0.72919,0.69935,1.4181,78.69,-0.2348,0.0577,0.2925,1596.6751,0.163951,-327.8607,-327.851746,-327.850802,-327.894957,32.3,-1786.1616978881,-1797.4298770011,-1808.099412528,-1660.792929796
gdb_92054,CC1CC2NC2CC1=O,2.79418,1.4275,1.0237,3.2416,78.28,-0.233,-0.0101,0.2229,1182.8077,0.172047,-403.159744,-403.15135,-403.150406,-403.193389,32.398,-1933.290595573,-1945.79873247,-1957.060636493,-1798.1546498961
gdb_62648,CC1(O)C2N3CC2(O)C13,2.86246,1.74676,1.26251,2.2018,72.1,-0.2467,0.0557,0.3024,1007.2578,0.146368,-438.990153,-438.98218,-438.981236,-439.02189,32.311,-1690.5374839051,-1701.5320690941,-1711.6079811071,-1567.319189156
gdb_107476,CCC12CC1CC21CO1,2.04232,1.76722,1.24636,1.568,82.53,-0.2461,0.0887,0.3348,1122.6596,0.181803,-387.045408,-387.036673,-387.035729,-387.078643,33.916,-2010.1478978931,-2023.3312344741,-2035.186134502,-1868.3772995591
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_89638,CC1CC2(OC12)C1CO1,4.82436,1.01704,0.97089,2.1032,76.06,-0.2486,0.0619,0.3105,1279.7546,0.157981,-422.966245,-422.957805,-422.956861,-422.999554,31.842,-1824.1391700771,-1835.729888816,-1846.398796834,-1695.529945509
gdb_77639,NC12CNC1(C#N)C2O,2.19556,1.45707,1.30093,3.4721,72.69,-0.2244,-0.0018,0.2226,1060.35,0.12511,-434.019587,-434.011205,-434.010261,-434.052315,31.975,-1548.475093886,-1557.435294897,-1566.3252149,-1438.889432162
gdb_27119,c1[nH]c(c(n1)N)OC=O,3.34476,1.17574,0.91027,2.5965,65.81,-0.2023,-0.0091,0.1932,1196.2712,0.101716,-470.049245,-470.040996,-470.040051,-470.082792,29.375,-1430.752522959,-1438.01844967,-1445.721750154,-1334.795729206
gdb_97639,CCC(C=O)C#CCO,2.99246,0.67688,0.56995,2.4761,82.84,-0.2505,-0.0323,0.2182,1926.8578,0.155604,-423.001607,-422.990549,-422.989605,-423.040262,37.059,-1846.329143335,-1856.277043512,-1866.94595153,-1721.074581881
gdb_129216,N=C1NN=CN=C1C=O,2.85752,1.56686,1.01197,4.3787,71.68,-0.2436,-0.1133,0.1303,1064.3149,0.090465,-448.924818,-448.917373,-448.916429,-448.957613,26.68,-1340.745142035,-1347.627033238,-1354.737965226,-1250.949859153
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_106355,CCC12CC(O1)C(=O)C2,3.38508,1.24326,1.11005,3.1661,75.2,-0.2304,-0.0165,0.2139,1159.5091,0.158946,-423.029545,-423.021362,-423.020418,-423.062374,31.726,-1863.8604897771,-1875.6124783291,-1886.2813863471,-1734.950060889
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_77633,CC1C2(O)CNC12C#N,2.13424,1.44152,1.30254,4.1724,75.65,-0.2268,0.0067,0.2335,1092.1089,0.135259,-417.970228,-417.961277,-417.960333,-418.003691,32.962,-1666.1060484991,-1675.598377142,-1685.08129315,-1550.604231923
gdb_118331,CCOC(C=O)C(N)=O,2.29824,1.13822,0.8386,3.33,70.26,-0.2409,-0.0316,0.2093,1389.7113,0.144287,-476.257504,-476.247136,-476.246191,-476.293984,35.763,-1721.6267898011,-1731.1178634261,-1741.1931479301,-1601.1287465671
gdb_107532,OCC12CN1CC2C#C,2.04997,1.58217,1.08557,1.3507,77.43,-0.2423,0.0382,0.2805,1155.7123,0.146462,-401.858473,-401.849569,-401.848625,-401.892422,33.34,-1744.582951548,-1754.993953367,-1765.06986538,-1623.0087303791
gdb_85907,CC1CC(C)(O)C2NC12,2.64322,1.36767,1.20174,1.9655,81.32,-0.2325,0.0742,0.3067,1170.7856,0.194266,-404.342693,-404.333582,-404.332638,-404.37567,36.254,-2047.7501197001,-2061.585438132,-2074.033334165,-1898.8240362391
gdb_82646,CC1C2OC3C1(O)C23O,2.41337,1.72889,1.34577,0.6832,67.43,-0.2167,0.0597,0.2765,1001.4826,0.134013,-458.878266,-458.869979,-458.869034,-458.91052,32.262,-1632.5983229171,-1642.507317536,-1651.989606035,-1516.4420144541
gdb_13912,NC1C([NH3+])C1C([O-])=O,3.05351,1.69895,1.54919,5.4323,61.41,-0.2367,0.0241,0.2608,889.9464,0.132279,-417.067858,-417.060034,-417.05909,-417.099912,29.339,-1494.541950354,-1503.851673878,-1512.74222139,-1387.02706833
gdb_63553,CC1(C)CC11CCC1=O,2.45876,1.45302,1.12297,2.8363,84.99,-0.233,-0.0167,0.2164,1184.6842,0.180555,-387.102108,-387.092678,-387.091733,-387.135992,35.867,-2045.7276581931,-2058.4748760191,-2070.329148538,-1904.3643132001
gdb_50600,O=CN1CCC2OCC12,3.49178,1.278,1.06071,2.8839,73.21,-0.2458,0.022,0.2678,1130.613,0.149762,-439.1023,-439.09467,-439.093726,-439.135036,28.662,-1760.9107357281,-1772.1205565041,-1782.196468517,-1638.3193224701
gdb_62754,CC1(O)C2OC(=O)C12O,2.60395,1.56554,1.27036,2.9959,61.73,-0.2596,-0.0128,0.2468,1002.2309,0.109611,-494.882537,-494.874018,-494.873074,-494.915184,32.06,-1498.9451810071,-1506.930860541,-1515.227784539,-1396.150421681
gdb_19944,N=C1OCC1C1CO1,4.16382,1.49072,1.16212,0.8089,62.36,-0.269,0.0179,0.2869,985.8028,0.119042,-399.766918,-399.759686,-399.758742,-399.799268,25.926,-1454.646183152,-1463.439466769,-1471.737018276,-1354.310631597
gdb_21382,c1coc2c1[nH]nc2,5.54143,2.21343,1.58166,2.5751,61.23,-0.2193,-0.0066,0.2127,722.6689,0.088099,-377.535303,-377.529972,-377.529028,-377.564535,21.066,-1297.71998745,-1305.040507444,-1311.559070936,-1215.432222244
gdb_41615,C1OC2C1C21CCCO1,3.92712,1.28106,1.15311,1.397,75.03,-0.2105,0.0768,0.2873,1111.4285,0.160375,-422.978324,-422.970705,-422.96976,-423.010944,29.516,-1831.7188512881,-1843.824754916,-1854.493035425,-1702.6772730191
gdb_7151,C(CO)C(=O)CCO,7.16354,0.72015,0.66507,0.2333,64.89,-0.2479,-0.0129,0.235,1627.043,0.150629,-422.083396,-422.073356,-422.072412,-422.119699,33.675,-1664.8246751211,-1674.521571698,-1684.59811122,-1546.965307232
gdb_127882,CN=C1N=CNN=C1N,2.71073,1.60595,1.01518,2.5637,80.58,-0.1993,-0.0141,0.1852,1124.2885,0.126286,-430.26617,-430.257674,-430.25673,-430.29965,31.164,-1542.333035794,-1551.22107327,-1560.110993273,-1432.859070672
gdb_35648,C#CC1=CC(OC1)C#N,4.07703,0.98903,0.87809,4.3087,78.22,-0.2599,-0.0509,0.209,1270.6269,0.100101,-399.525662,-399.517511,-399.516566,-399.558974,29.421,-1536.4262935771,-1543.7555986971,-1551.458899181,-1441.194272719
gdb_62971,CC1(C)C2CC2C1C#N,2.19625,1.59803,1.27022,4.2518,82.56,-0.2777,0.0286,0.3064,1103.2946,0.170523,-366.009042,-366.000203,-365.999259,-366.042017,34.282,-1975.3995870181,-1987.6291099191,-1998.891013942,-1840.0992339831
gdb_72966,CC12COC1C2(C)C#N,2.56109,1.51955,1.197,3.5143,76.97,-0.2535,0.0209,0.2744,1085.0342,0.146342,-401.92568,-401.916819,-401.915875,-401.958781,33.08,-1786.7559489111,-1797.193933617,-1807.26984563,-1664.64960011
gdb_99311,COC(=O)NCC1CC1,5.32948,0.66376,0.619,2.3144,77.96,-0.2468,0.0648,0.3116,1835.4368,0.170299,-440.314017,-440.303894,-440.30295,-440.351034,35.126,-1893.422438767,-1904.8449850941,-1916.106889117,-1760.1464297661
gdb_120313,COCC1C2OCC12C,3.26792,0.95037,0.84644,1.9258,80.2,-0.2316,0.0761,0.3078,1468.6061,0.18078,-424.16835,-424.158725,-424.15778,-424.203388,34.84,-1950.619256608,-1963.2434826701,-1975.097755189,-1809.7240333291
gdb_116653,COC=NC(C)C(C)O,3.54434,0.69612,0.6626,4.365,84.95,-0.2442,0.0118,0.256,1822.2202,0.19088,-441.484904,-441.473665,-441.472721,-441.522184,39.463,-2000.312949336,-2012.8123011071,-2025.26019714,-1853.83101343
gdb_9696,CC1(CN=CN1)C#N,3.7699,1.66702,1.58909,3.8381,65.73,-0.2452,0.0096,0.2547,856.1798,0.120157,-358.868128,-358.860752,-358.859808,-358.899614,27.406,-1493.957111966,-1502.660034287,-1510.957585794,-1392.975226141
gdb_112709,CCC1CC(C)C(C)O1,3.01398,1.0231,0.86405,1.4348,89.26,-0.237,0.081,0.3181,1495.0394,0.228447,-389.519082,-389.508758,-389.507814,-389.554569,38.857,-2306.6973561311,-2322.4377918871,-2336.664675935,-2139.5979845211
gdb_107512,CCC12CC1OC2C#C,2.0498,1.58544,1.08503,2.0126,81.02,-0.2348,0.02,0.2548,1183.237,0.156973,-385.81317,-385.804098,-385.803154,-385.847135,34.175,-1864.7590826651,-1875.9538432251,-1886.622751243,-1736.817527673
gdb_32825,c1nc(c(o1)N)CCO,3.22318,0.97922,0.79372,2.5023,71.55,-0.2014,0.0175,0.2189,1399.1426,0.136446,-455.167888,-455.158823,-455.157879,-455.202709,32.371,-1653.4636246761,-1662.883789784,-1672.366705792,-1538.5579416501
gdb_74189,NC1=CC(=O)CN2CC12,2.44853,1.68477,1.1013,5.5304,78.83,-0.2094,-0.0277,0.1817,1081.4208,0.137785,-418.016917,-418.009163,-418.008219,-418.049029,30.559,-1695.4038162,-1705.647273116,-1715.130189124,-1579.054234965
gdb_58212,CC(O)C(O)C(C)C#N,2.20501,1.0865,1.05496,3.8002,75.17,-0.2667,0.0298,0.2965,1318.8192,0.168149,-440.304211,-440.293494,-440.29255,-440.339883,38.679,-1887.2690855131,-1898.318891494,-1909.580795517,-1753.149076907
gdb_34822,N#CC1C2CC1C21CC1,4.80615,1.09036,1.00627,4.2893,82.13,-0.2873,0.0266,0.314,1195.0614,0.148723,-364.756519,-364.749004,-364.74806,-364.788361,29.853,-1817.281751725,-1828.5649910541,-1838.640903067,-1694.641392765
gdb_48426,O=CC1(CN=CN1)C=O,2.32195,1.60985,1.21675,1.3771,67.31,-0.2468,-0.0583,0.1885,1026.6082,0.111612,-453.96505,-453.956694,-453.95575,-453.999092,29.222,-1526.5235740481,-1534.6115375491,-1542.9084615471,-1424.5000232831
gdb_125207,Cc1c2c(no1)OCO2,3.40636,1.59048,1.10048,3.6191,65.09,-0.2291,-0.0019,0.2272,1028.2784,0.101382,-473.791759,-473.784335,-473.783391,-473.824316,26.613,-1430.0528504241,-1437.837099569,-1445.541027562,-1333.835012927
gdb_26153,CC([NH3+])C1=C([O-])OC=C1,1.90954,1.19659,0.74183,2.6183,81.62,-0.2237,-0.0594,0.1643,1517.35,0.143746,-439.127337,-439.116337,-439.115393,-439.164476,37.444,-1776.6216785611,-1785.7167940071,-1795.7927060201,-1656.7931874301
gdb_35050,N#CC1C2NCC=CC12,2.33818,1.6717,1.56024,4.6107,76.86,-0.2227,-0.0022,0.2205,964.5263,0.139076,-380.866939,-380.85948,-380.858536,-380.898808,29.113,-1737.967124161,-1748.396323741,-1757.879239749,-1621.721081911
gdb_88969,CN1CC1CC1(C)CC1,3.18961,0.9765,0.85651,1.1476,90.06,-0.2204,0.0825,0.3029,1473.8434,0.216367,-368.370031,-368.36009,-368.359146,-368.404844,38.102,-2201.238193591,-2216.3304125501,-2229.964300593,-2040.349278554
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_23682,c1nc(nc(n1)F)O,4.1808,2.01692,1.36056,1.0952,49.74,-0.295,-0.0555,0.2396,776.6782,0.06283,-454.815631,-454.810069,-454.809125,-454.845564,20.415,-1091.788476393,-1097.185681302,-1102.518252784,-1022.834649928
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_3854,c1(c(onn1)N)N,3.81922,3.52241,1.85259,4.2276,50.27,-0.2206,-0.014,0.2066,624.3,0.078765,-372.729173,-372.722648,-372.721704,-372.759157,23.796,-1025.672245626,-1031.353084603,-1037.279279599,-952.367271755
gdb_93588,OC1CCC(=C1)C1CO1,4.11293,0.93544,0.86104,1.8872,79.34,-0.2442,-0.0014,0.2428,1373.5725,0.159554,-423.012957,-423.004376,-423.003432,-423.046965,32.02,-1853.451370485,-1864.953610455,-1875.622518473,-1725.2807747081
gdb_91922,CC1OC2CC2C(C)O1,2.40104,1.63935,1.10479,1.5992,78.72,-0.2455,0.0852,0.3308,1164.9105,0.182461,-424.226826,-424.218195,-424.217251,-424.259689,33.815,-1987.3134728921,-2000.5614429001,-2012.416342928,-1845.0534175381
gdb_123824,C1CNCc2c1onn2,3.49176,1.54754,1.11694,3.8048,70.17,-0.2429,-0.0342,0.2087,1031.1397,0.127501,-434.051064,-434.044204,-434.04326,-434.082383,26.834,-1568.227194679,-1578.142464388,-1587.032384391,-1457.7573727741
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_32502,CNc1cocc1C#N,2.14957,1.58782,0.92036,3.7699,75.03,-0.2132,-0.0261,0.1872,1199.4898,0.113757,-416.841473,-416.833224,-416.83228,-416.874627,29.972,-1585.653747118,-1593.809481591,-1602.106405589,-1483.328992033
gdb_108373,CCC12OCC1C2(C)C,2.00282,1.58481,1.21206,1.4847,86.0,-0.2247,0.0752,0.2999,1203.8185,0.20413,-388.262963,-388.253108,-388.252164,-388.297114,37.648,-2146.3229984741,-2160.580630463,-2173.621522501,-1991.756236612
gdb_129943,c1c(c2c(o1)nno2)N,3.44844,1.6993,1.13985,4.9799,64.38,-0.2278,-0.0552,0.1727,952.9099,0.078641,-468.762837,-468.756035,-468.755091,-468.793889,25.884,-1251.371545201,-1257.768371947,-1264.28630793,-1167.220078265
gdb_69644,OC12CC1C1(CC21)C=O,2.93639,1.31589,1.19207,2.3152,74.51,-0.2212,-0.0196,0.2015,1087.749,0.134458,-421.763527,-421.755632,-421.754688,-421.795733,31.149,-1697.2744205291,-1707.430026185,-1716.912942193,-1581.344015306
gdb_43968,O=C1CC23CC12CC=C3,2.92543,1.72109,1.47925,3.2103,77.2,-0.2337,-0.0106,0.2231,937.7284,0.137422,-384.679975,-384.673078,-384.672133,-384.71111,28.148,-1781.5206413241,-1792.3031284711,-1801.78541697,-1665.174197634
gdb_92135,CC1OC2CC3C(O2)C13,2.91321,1.78486,1.59157,2.0454,73.04,-0.2313,0.0828,0.3141,935.8938,0.162016,-423.031751,-423.024806,-423.023862,-423.063016,28.613,-1865.2447746311,-1877.773619325,-1888.442527343,-1735.352921667
gdb_77244,CC1(O)C(O)C1NC=O,2.32328,1.1533,0.9669,4.7435,71.14,-0.2339,0.0309,0.2648,1279.4049,0.144815,-476.218499,-476.208534,-476.20759,-476.253806,36.058,-1697.1508012561,-1706.894761008,-1716.970673021,-1575.916689965
gdb_61214,CC(CC#C)C1(C)CO1,3.05919,0.93453,0.88249,1.8826,84.3,-0.2587,0.0531,0.3118,1429.7375,0.178873,-387.045524,-387.035149,-387.034205,-387.08101,38.325,-2010.2206889371,-2022.3749107581,-2034.229810786,-1869.8626133621
gdb_109704,CCC1C(O)C11CCO1,2.9056,1.0806,0.96862,1.7077,79.36,-0.2152,0.0593,0.2745,1340.6204,0.180895,-424.186176,-424.176435,-424.175491,-424.221165,35.631,-1961.8052320421,-1974.3566670601,-1986.2115670881,-1820.879260822
gdb_8175,CC1=CC2CC1(O)C2,2.9371,2.39714,1.67755,1.3114,72.77,-0.2167,0.0211,0.2378,838.0583,0.153844,-347.778183,-347.770741,-347.769797,-347.809322,29.53,-1746.6524762301,-1757.9808962071,-1768.057435729,-1626.0646992091
gdb_87465,OC1CC11N2CC1(O)C2,2.86151,1.41267,1.28694,3.1068,72.84,-0.2372,0.0594,0.2965,1052.0211,0.146739,-438.975432,-438.967249,-438.966305,-439.007751,32.323,-1681.2999239161,-1692.1627322151,-1702.238644228,-1558.446839405
gdb_85012,CC1CC(=O)C(C)C1=O,2.33257,1.51709,0.98048,2.0251,75.58,-0.2394,-0.0397,0.1997,1215.1579,0.157174,-423.088984,-423.079579,-423.078634,-423.123753,34.068,-1901.1589972281,-1912.1441697821,-1922.8124502911,-1773.4659358001
gdb_123350,C#CCCc1ccon1,6.82398,0.71956,0.68145,2.7407,76.89,-0.2643,-0.0127,0.2516,1580.7886,0.123696,-400.712715,-400.704321,-400.703377,-400.747096,30.276,-1653.46111464,-1662.4150405611,-1671.304960564,-1545.5289391311
gdb_30158,CC1CC2=C(O)C=CN12,3.63877,1.26644,0.98357,3.0321,80.55,-0.1819,0.045,0.2269,1198.9933,0.148472,-401.948619,-401.940361,-401.939417,-401.981469,31.581,-1801.1503778621,-1811.9667504951,-1822.042662508,-1678.8865243021
gdb_82754,CC1C2NC3C2OC13C,2.19511,2.17642,1.52557,0.9317,77.5,-0.2244,0.0756,0.3,967.2965,0.17194,-403.097535,-403.089851,-403.088907,-403.129088,31.452,-1894.253888192,-1907.2075564791,-1918.469460502,-1757.8051936871
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_98633,CCC(=O)C1CC(=N)O1,3.36424,0.98712,0.85718,0.8594,73.96,-0.2536,-0.03,0.2236,1380.3797,0.145696,-439.106181,-439.096908,-439.095964,-439.141688,32.918,-1763.3460981571,-1773.524921646,-1783.600833659,-1642.493512338
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_87632,CC1C(=N)OC11CC1O,2.85239,1.23763,1.07502,3.5683,74.34,-0.2484,0.0295,0.2779,1183.4245,0.145891,-439.063379,-439.054447,-439.053503,-439.096968,33.497,-1736.487457939,-1746.880261997,-1756.95617401,-1614.431309858
gdb_127125,CN(C)c1cc([nH]n1)N,4.0687,1.05042,0.84979,2.4998,80.94,-0.1762,0.0489,0.2251,1362.2176,0.160236,-415.395203,-415.385508,-415.384563,-415.429695,35.194,-1771.563956021,-1782.365895947,-1793.034176456,-1642.976694268
gdb_59797,CC(C)N=C(C)NC=O,3.92961,0.72745,0.71096,1.7819,87.98,-0.2461,-0.012,0.2341,1700.1665,0.180174,-420.452411,-420.441611,-420.440667,-420.489693,38.043,-1967.994980818,-1979.8812562961,-1991.736156324,-1828.147697569
gdb_102872,CN=COC(CN)C#N,2.65696,1.0066,0.78061,5.0028,76.9,-0.2439,0.0012,0.2451,1460.1091,0.146441,-435.260416,-435.250313,-435.249368,-435.296493,34.977,-1699.2548389331,-1708.912202443,-1718.987486947,-1578.399743078
gdb_90342,CC1CC2=CCCC2=C1,3.90209,1.18363,0.97605,0.0635,94.94,-0.195,0.001,0.196,1278.0162,0.184581,-349.993037,-349.984818,-349.983874,-350.026326,32.089,-2113.9604768171,-2127.4682355511,-2139.323135579,-1972.479787641
gdb_33255,c1c(nco1)NCCO,5.57832,0.76799,0.6957,2.6169,71.54,-0.1954,0.0167,0.2121,1559.8949,0.13711,-455.158308,-455.149726,-455.148781,-455.192546,30.897,-1647.452088456,-1657.175340411,-1666.65762891,-1532.180567683
gdb_102324,CCN(CC(C)O)C=O,1.89641,1.1627,0.84619,3.0204,80.61,-0.2344,0.0351,0.2695,1479.4222,0.192075,-441.515656,-441.504686,-441.503742,-441.552507,38.945,-2019.610106104,-2032.278257796,-2044.726153829,-1872.858968837
gdb_30328,OC1CCC2=C1OC=N2,2.98733,1.62284,1.14767,0.5754,70.06,-0.2393,-0.007,0.2324,1030.8652,0.127097,-437.913539,-437.906355,-437.90541,-437.945496,27.452,-1642.8041292931,-1652.5167135951,-1661.406006089,-1533.094848296
gdb_109062,CCC1=CC2OC3C2C13,3.95627,1.21824,1.1137,1.6627,80.42,-0.2218,0.0056,0.2274,1162.287,0.159875,-385.849619,-385.841994,-385.84105,-385.882001,30.296,-1887.6311582061,-1899.7339242891,-1910.402832307,-1758.6962564671
gdb_69692,CC12NC1C1C(C=O)C21,2.91631,1.4173,1.26881,4.5541,77.1,-0.2155,0.0114,0.227,1066.6779,0.146474,-401.87095,-401.862966,-401.862022,-401.903369,31.185,-1752.412381341,-1763.40069144,-1773.476603453,-1629.878071402
gdb_104330,CCC1(C)CCC=C1C,2.11945,1.39657,1.09439,0.222,94.38,-0.224,0.0355,0.2595,1301.6204,0.228403,-352.387105,-352.376846,-352.375902,-352.421591,39.416,-2360.5564536011,-2376.3383049511,-2390.565188999,-2193.084969154
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_52897,CC#CC1(CC1O)C=O,1.86109,1.30925,0.87547,2.3153,80.44,-0.2461,-0.0221,0.224,1359.2148,0.132095,-421.795125,-421.785057,-421.784113,-421.831272,34.969,-1717.1024499111,-1725.8944785101,-1735.377394518,-1603.6450576571
gdb_86463,CC1CC(C)OC(C)C1,1.76432,1.5415,0.88065,1.0939,90.12,-0.2413,0.0872,0.3284,1432.1432,0.22879,-389.527176,-389.517252,-389.516308,-389.56122,38.628,-2311.776413977,-2327.7678533331,-2341.994737381,-2143.77154688
gdb_66073,CC1(CCN1C=O)C#N,2.27242,1.33025,1.14586,4.7087,74.82,-0.2615,0.0021,0.2635,1152.3755,0.135084,-418.032193,-418.023077,-418.022133,-418.066831,32.159,-1704.989643684,-1714.3784333421,-1723.86134935,-1590.225150183
gdb_56498,OC(C#N)C(C#C)C#N,2.17828,1.42116,0.89315,4.8298,68.9,-0.3026,-0.0206,0.282,1198.7441,0.086473,-415.574551,-415.565237,-415.564293,-415.609168,32.274,-1418.500409734,-1424.210741634,-1431.321673622,-1330.464662088
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_104088,CCC1(C)CC=CC1C,2.27799,1.34841,1.135,0.1302,92.99,-0.2352,0.0291,0.2643,1275.3352,0.228752,-352.378834,-352.36893,-352.367986,-352.412811,38.98,-2355.366326662,-2371.3709437071,-2385.597827755,-2187.575440134
gdb_112078,OCC1C=CCN1C=O,2.28357,1.45951,1.0778,2.9302,74.3,-0.2438,0.0031,0.2468,1152.1729,0.147978,-439.11088,-439.102191,-439.101247,-439.144778,31.604,-1766.2947629481,-1776.8400516931,-1786.915963706,-1644.4325151481
gdb_41769,C1OC2C=CCC=CC12,2.46321,1.86564,1.39074,1.4736,80.54,-0.2336,-0.0033,0.2303,995.6186,0.1619,-385.868038,-385.860604,-385.859659,-385.899909,29.467,-1899.1892464771,-1911.411866779,-1922.080147288,-1769.9336876391
gdb_64803,CC1(CC1)OC(=O)C#C,3.52923,1.01915,0.95738,1.7166,76.6,-0.273,-0.0412,0.2318,1290.946,0.132514,-421.805767,-421.796484,-421.79554,-421.840028,34.072,-1723.7804006891,-1733.0650238531,-1742.5479398611,-1609.139526461
gdb_60833,CN(C=O)C(C=O)C#N,2.59582,1.08531,0.92384,2.7767,68.64,-0.2778,-0.0687,0.2091,1262.4988,0.109694,-453.971922,-453.962296,-453.961352,-454.007535,32.019,-1530.8358158961,-1538.126842967,-1546.423766965,-1429.79808177
gdb_131887,c1[nH]c(c(n1)N)N(=O)=O,2.88581,1.66916,1.05788,3.4137,69.0,-0.2243,-0.0694,0.1549,1019.4558,0.090978,-486.03137,-486.023939,-486.022995,-486.063305,27.664,-1270.93162824,-1277.82167706,-1284.932609048,-1180.340663946
gdb_79231,OC1C2C3OC1(C#N)C23,2.79828,1.68789,1.35715,4.8113,65.55,-0.2675,-0.0138,0.2536,933.6765,0.101088,-436.622203,-436.615275,-436.614331,-436.653515,27.144,-1460.3307871831,-1468.426908301,-1476.130836294,-1363.587724653
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_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_33370,C#CC#CCC1CCC1,5.4463,0.61131,0.56621,1.3099,98.37,-0.239,-0.0087,0.2303,1930.0672,0.157966,-348.694846,-348.685469,-348.684525,-348.729994,34.54,-1927.185560512,-1938.1895583361,-1948.858466354,-1800.242372339
gdb_5168,c1c([nH]cn1)CC=O,5.49044,1.47456,1.17884,3.4522,63.85,-0.2188,-0.0425,0.1762,948.8085,0.108528,-378.770645,-378.763688,-378.762744,-378.802769,24.825,-1445.0565906141,-1453.133886462,-1460.838441964,-1351.2126196641
gdb_18749,OC1CC2OC(=N)C12,3.12343,2.36233,1.63308,2.5346,61.52,-0.2675,0.0099,0.2774,789.4968,0.119684,-399.776967,-399.77021,-399.769266,-399.807971,25.983,-1460.9520210931,-1470.043371485,-1478.340922992,-1359.771842424
gdb_112771,CCC1OC(C)C1C#N,2.15106,1.34605,0.98672,2.9446,79.61,-0.2646,0.0201,0.2846,1287.6455,0.169685,-403.160031,-403.150309,-403.149365,-403.195265,34.923,-1933.4706906561,-1945.145495601,-1956.407399624,-1799.33185678
gdb_39008,C1C=C2CC=CC22NC12,3.19216,1.78072,1.29771,1.5577,84.27,-0.2099,0.0081,0.218,985.7652,0.150581,-364.801664,-364.79497,-364.794026,-364.832327,28.156,-1845.6106455301,-1857.4090697481,-1867.484981761,-1722.2304534591
gdb_55645,CC([NH3+])(CC([O-])=O)C#C,3.04168,1.02882,0.94212,5.9192,74.56,-0.2511,0.0158,0.267,1289.3678,0.145718,-439.090453,-439.080854,-439.07991,-439.124661,35.983,-1753.4766366051,-1763.4508921601,-1773.5268041731,-1631.8089165951
gdb_3136,OCC12CC1OC2,5.68561,1.97138,1.73841,1.5683,56.71,-0.237,0.0655,0.3025,737.63,0.124966,-345.597078,-345.590396,-345.589451,-345.627749,24.762,-1400.5222768841,-1409.6606904511,-1417.958241958,-1301.8828821561
gdb_122921,NC(CNCCO)C#N,4.26374,0.63144,0.57152,3.3508,77.5,-0.2597,0.0177,0.2774,1884.0988,0.171156,-436.450886,-436.440428,-436.439484,-436.487495,36.809,-1818.433858249,-1829.645561552,-1840.907465575,-1684.54163541
gdb_92205,CC1CN2CC3OC1C23,2.84464,1.80671,1.4853,0.6287,77.05,-0.2129,0.0666,0.2794,969.2638,0.173517,-403.111052,-403.103802,-403.102858,-403.142846,29.274,-1902.735927345,-1915.961934538,-1927.2238385611,-1766.4384625091
gdb_72823,CC12COC(=N)C1CO2,2.8445,1.55879,1.28555,2.4238,72.52,-0.2609,0.0178,0.2787,1035.3979,0.148491,-439.092248,-439.084297,-439.083353,-439.124866,30.256,-1754.60301526,-1765.611405647,-1775.68731766,-1631.93755594
gdb_7179,CCCC(C)CC=O,5.81288,0.75235,0.70236,2.8442,79.88,-0.2471,-0.0191,0.228,1643.7668,0.197328,-350.228652,-350.218271,-350.217327,-350.265032,36.058,-2028.6405881231,-2041.6789701251,-2054.127493667,-1884.5996622271
gdb_46806,N=C1NCC2OC12C#N,2.71537,1.67909,1.18845,6.8724,68.58,-0.252,-0.0217,0.2303,998.7008,0.102018,-432.86345,-432.85586,-432.854916,-432.895607,28.173,-1450.840341067,-1458.520423718,-1466.224351711,-1354.267333476
gdb_43583,O=C1CC(C#N)C2CC12,3.42094,1.24979,1.01904,2.5292,72.94,-0.2579,-0.0313,0.2266,1128.2609,0.125679,-400.784012,-400.77647,-400.775526,-400.816368,28.689,-1698.2006238131,-1707.689187402,-1716.579107405,-1588.9977425791
gdb_59454,CC(O)C1OC1C(N)=O,2.7531,1.16945,0.92849,5.2064,68.7,-0.2423,0.0189,0.2612,1275.0114,0.145875,-476.227739,-476.218184,-476.21724,-476.262487,35.042,-1702.9489844161,-1712.9502228581,-1723.0261348711,-1581.364095594
gdb_131686,OCC1=CNN=NC1=N,2.75986,1.47518,0.96706,4.1965,73.5,-0.2202,-0.0504,0.1698,1134.2209,0.113753,-450.094596,-450.086483,-450.085539,-450.127672,29.65,-1446.939745123,-1455.179565802,-1463.4764898,-1343.949830498
gdb_117136,CCOC(=N)C(O)C=O,3.03974,0.90698,0.75826,2.4077,71.31,-0.2683,-0.0478,0.2205,1514.3895,0.144987,-476.2396,-476.229701,-476.228757,-476.275449,34.643,-1710.391868665,-1720.177244011,-1730.253156024,-1589.497867252
gdb_6169,CC1(C)OC1C(N)=O,3.65877,1.4189,1.34993,2.5208,65.13,-0.2455,0.0171,0.2626,997.455,0.140119,-401.027869,-401.019052,-401.018108,-401.060869,32.401,-1618.0526642971,-1627.628451637,-1637.111995154,-1504.7540318201
gdb_9805,CC1(CN1)C(O)C=O,3.25363,1.60155,1.40555,3.6235,64.74,-0.246,-0.0331,0.2129,950.8542,0.140356,-400.97818,-400.969712,-400.968768,-401.01128,30.956,-1586.872369596,-1596.6671575771,-1606.150701094,-1473.636488019
gdb_59492,CC(C)N1CC1CC#C,2.52288,1.11431,0.84714,1.1858,88.98,-0.2265,0.0499,0.2764,1429.8163,0.19127,-367.153551,-367.143228,-367.142284,-367.188808,38.664,-2065.737665185,-2078.8130702181,-2091.260966251,-1918.498325916
gdb_15754,O=CCC(=O)C1CN1,5.20583,1.05488,0.99404,1.2007,64.32,-0.2576,-0.0459,0.2117,1159.4309,0.117249,-399.794963,-399.786799,-399.785855,-399.829237,27.831,-1472.2446730571,-1480.453118286,-1488.750669793,-1373.116448818
gdb_126626,CCCn1c(ncn1)N,3.24712,1.05974,0.85127,3.7383,77.57,-0.222,0.0277,0.2497,1385.2996,0.161442,-415.424032,-415.414921,-415.413977,-415.458822,32.87,-1789.654412982,-1800.822818164,-1811.491726182,-1661.2541489111
gdb_102246,CCC(NC(N)=O)C#C,1.9957,1.17518,0.85365,3.3842,79.08,-0.247,0.0377,0.2847,1408.4146,0.157024,-419.217986,-419.207243,-419.206299,-419.254827,38.29,-1821.233803407,-1831.37874141,-1842.047649428,-1694.480750461
gdb_9915,CCOCC1(C)CO1,4.75902,0.9828,0.92215,2.3232,72.74,-0.2554,0.0838,0.3392,1346.2771,0.174223,-386.117501,-386.107984,-386.10704,-386.152321,33.612,-1822.5591024151,-1834.361919196,-1845.624450728,-1690.654200579
gdb_111335,COC1C2CC2C11CN1,2.39022,1.55523,1.13,1.9101,79.81,-0.2379,0.0795,0.3174,1151.4031,0.170895,-403.075849,-403.067301,-403.066357,-403.109121,32.605,-1880.6457280181,-1893.057228529,-1904.319132552,-1745.275721484
gdb_39470,C1C2CCOCC1C=C2,2.28524,2.0198,1.50031,1.1002,82.08,-0.2353,0.0241,0.2594,983.8251,0.186824,-387.102895,-387.095811,-387.094867,-387.133896,29.893,-2046.221507776,-2060.4408617161,-2072.295761744,-1903.049054336
gdb_32878,COCc1nc(co1)N,5.51627,0.81597,0.74895,0.4665,73.56,-0.2019,0.0043,0.2062,1523.2734,0.136022,-455.158438,-455.149426,-455.148482,-455.193149,31.933,-1647.533664626,-1656.987087711,-1666.470003719,-1532.55895561
gdb_132310,NC1=NC(=O)OC(F)=N1,2.10215,1.60883,0.91135,5.358,59.01,-0.2798,-0.0532,0.2266,1117.7468,0.064781,-530.058656,-530.050437,-530.049493,-530.092569,28.005,-1203.7649474071,-1208.383413647,-1214.308353625,-1127.925464685
gdb_55692,CC1(CC([O-])=O)CC[NH2+]1,2.9752,1.13705,1.0266,6.2311,74.94,-0.2461,0.0266,0.2728,1242.612,0.171218,-440.311588,-440.302589,-440.301645,-440.34591,33.601,-1891.898219406,-1904.0260858491,-1915.2879898721,-1756.93107365
gdb_100368,CC(CO)(OC=O)C#C,2.16441,1.19933,1.08172,4.7847,71.93,-0.2731,0.0053,0.2784,1221.3889,0.13123,-458.936736,-458.926483,-458.925539,-458.972496,36.147,-1669.2887741471,-1677.964086072,-1687.44700208,-1555.332512238
gdb_67321,OC12C3CC1N3C2C#N,3.24955,1.4763,1.23981,4.9003,70.51,-0.2707,0.0047,0.2754,998.2204,0.112681,-416.718101,-416.710822,-416.709877,-416.749762,28.11,-1508.23670677,-1517.001124973,-1525.297421462,-1404.975080748
gdb_62062,OC(COC1CC1)C#C,4.46247,0.79412,0.73841,2.135,78.8,-0.2437,0.0283,0.272,1556.0295,0.156051,-422.953146,-422.943207,-422.942263,-422.988953,36.036,-1815.9194296861,-1826.569512434,-1837.238420452,-1688.8777226
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_64863,CC1(CC(N1)C#N)C=O,3.84614,0.94144,0.86051,3.7044,73.88,-0.2551,-0.0445,0.2106,1333.1106,0.134717,-418.007205,-417.998199,-417.997255,-418.041489,32.495,-1689.309448792,-1698.7672644401,-1708.250180448,-1574.3228171051
gdb_119008,COCC1(C)CCOC1,2.71685,1.0741,0.95811,1.6614,82.07,-0.2463,0.0785,0.3249,1381.5692,0.205375,-425.424194,-425.41424,-425.413295,-425.459458,36.39,-2110.8210492901,-2125.015930379,-2138.056194908,-1956.696681273
gdb_22668,CCC1CC(C=C1)=NO,5.17707,0.80215,0.72528,1.4236,88.31,-0.2175,-0.0257,0.1918,1581.8049,0.170647,-403.132743,-403.12348,-403.122536,-403.167513,34.473,-1916.3472250641,-1928.3100566401,-1939.571960663,-1781.9172270121
gdb_82026,CC1(C=O)C2NC2C1O,2.39149,1.50075,1.33663,1.9149,72.08,-0.247,-0.0237,0.2233,1046.379,0.146225,-439.046797,-439.038026,-439.037082,-439.080246,32.8,-1726.0821037011,-1736.575936708,-1746.651848721,-1603.93810436
gdb_66200,CC1(COC=NC1)C#C,2.31362,1.54155,1.39771,2.1377,77.23,-0.2462,0.0229,0.2691,1046.1221,0.147382,-401.928044,-401.919414,-401.91847,-401.960948,32.792,-1788.2393801871,-1798.822319472,-1808.898231485,-1666.009412113
gdb_113560,OCC1CC11OCC1O,3.03853,1.0298,0.95069,2.2579,72.86,-0.2293,0.0597,0.289,1312.1071,0.157199,-460.108818,-460.099293,-460.098349,-460.143795,34.486,-1776.9291579711,-1787.838401936,-1798.507309954,-1649.110594743
gdb_113530,OCC1OC11CCC1=O,3.56248,0.99114,0.87152,3.1303,70.76,-0.2484,-0.044,0.2045,1329.0707,0.133753,-458.939488,-458.930642,-458.929697,-458.973846,31.949,-1671.0156789151,-1680.573896003,-1690.056184502,-1556.179649388
gdb_53048,CC#CC12CNC1CN2,3.47403,0.97786,0.87324,1.5335,86.09,-0.2187,0.0354,0.2541,1411.1044,0.159422,-381.989332,-381.980147,-381.979202,-382.02575,33.078,-1814.427213284,-1825.5504378181,-1836.218718327,-1687.6647477031
gdb_24970,N=C1NC2=C(CCC2)O1,4.50709,1.25163,1.00011,3.6077,77.1,-0.1838,0.0431,0.2269,1157.9091,0.138946,-418.040467,-418.032932,-418.031988,-418.07252,29.014,-1710.18165315,-1720.5625345371,-1730.045450545,-1593.795048884
gdb_121742,CCCC(=O)OCCC,6.10846,0.53289,0.49918,1.8012,84.34,-0.2641,0.0219,0.286,2307.7506,0.203033,-425.4809,-425.469456,-425.468511,-425.51975,39.052,-2146.4045746441,-2159.664467323,-2172.704731852,-1994.530453901
gdb_74487,C1CC12CC(=O)C(=N2)N,3.29973,1.30712,1.01849,0.863,78.58,-0.2247,-0.0537,0.171,1160.8359,0.13655,-418.039656,-418.031584,-418.030639,-418.072175,31.559,-1709.672743351,-1719.716652405,-1729.198940904,-1593.578558279
gdb_58199,CC(C)C(O)C(C)C#N,2.14286,1.11378,1.0221,3.0082,82.15,-0.2803,0.0295,0.3098,1365.5258,0.191758,-404.377,-404.366042,-404.365098,-404.412998,39.862,-2069.2780709631,-2081.954380272,-2094.402276305,-1922.247692191
gdb_84757,CC1C=CC(=O)OC=N1,2.87632,1.44303,1.14771,3.2892,73.49,-0.2654,-0.0602,0.2052,1078.3788,0.124698,-437.920387,-437.912337,-437.911393,-437.953978,29.497,-1647.1013109251,-1656.270472433,-1665.160392436,-1538.4173796341
gdb_132448,NC1=CN=C(F)C(=N)N1,3.21944,1.39818,0.97631,4.7742,72.42,-0.1969,-0.0372,0.1597,1102.8708,0.102674,-474.188188,-474.180646,-474.179702,-474.220081,29.17,-1409.109737549,-1416.8193131231,-1424.523241116,-1312.150184414
gdb_50218,O=CC1CC2C3CC2N13,4.05472,1.31689,1.22314,2.4777,75.77,-0.2457,-0.0257,0.22,1050.0549,0.148973,-401.896797,-401.889748,-401.888804,-401.928755,27.749,-1768.6316064641,-1780.2066374781,-1790.282549491,-1645.8080148761
gdb_39456,C1C2CCOC=NCC12,2.34001,1.86011,1.25438,2.223,79.05,-0.2477,0.0049,0.2527,1049.4851,0.173602,-403.129614,-403.121862,-403.120918,-403.161654,30.784,-1914.3837494031,-1927.2947470781,-1938.556651101,-1778.240651781
gdb_99940,CC(O)(CO)C#CC=O,3.64781,0.68966,0.67336,1.304,77.71,-0.2733,-0.0718,0.2015,1684.1566,0.131932,-458.932935,-458.922509,-458.921565,-458.969306,36.215,-1666.9036124381,-1675.470365306,-1684.953281314,-1553.330758528
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_103129,CCC1(O)C(O)C1C=O,2.27443,1.1009,1.03358,3.6927,73.95,-0.2421,-0.0223,0.2197,1292.841,0.155537,-460.14997,-460.139776,-460.138832,-460.185161,36.963,-1802.7524083391,-1813.2418487831,-1823.910756801,-1675.0681320371
gdb_80609,CC1(C)C2CC(C2)C1O,2.1063,1.81636,1.44917,1.2997,84.51,-0.2581,0.0783,0.3364,1066.8849,0.206689,-388.283277,-388.274504,-388.273559,-388.315712,35.842,-2159.0702163001,-2174.0068130271,-2187.047077556,-2003.4266489941
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_96728,CN=C(OC=O)C(C)O,1.91249,1.22887,0.87491,3.4184,72.65,-0.2568,-0.0251,0.2318,1374.8171,0.143772,-476.242919,-476.232326,-476.231382,-476.279672,36.02,-1712.474571036,-1721.8244551361,-1731.900367149,-1592.147837759
gdb_112621,CCC1CC(O)(CC)C1,3.67352,0.79638,0.76866,1.3174,89.52,-0.2503,0.0694,0.3197,1674.8831,0.227069,-389.495197,-389.484472,-389.483528,-389.53093,40.488,-2291.7093036661,-2307.1981083131,-2321.424992361,-2124.7642992701
gdb_91640,OC1CC2CC1C1OC21,2.84243,1.73352,1.51509,2.925,72.39,-0.2496,0.0703,0.3199,941.4397,0.162259,-423.016161,-423.009264,-423.00832,-423.047084,29.02,-1855.4619093211,-1868.0208744471,-1878.689782465,-1725.355448279
gdb_112989,CCN1CC(C=O)C1=O,2.45689,1.16716,0.95773,3.2038,75.71,-0.2489,-0.0332,0.2157,1296.3911,0.146273,-439.119788,-439.110371,-439.109426,-439.155322,32.525,-1771.8846131201,-1781.973075313,-1792.048359817,-1651.048970044
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_18611,CC1C2C=CC(O)C12,2.78348,2.25036,1.76882,1.7873,71.65,-0.2305,0.0061,0.2366,835.5473,0.154944,-347.79449,-347.787112,-347.786168,-347.825595,29.19,-1756.885265493,-1768.253846046,-1778.330385568,-1636.2761531661
gdb_6808,CC(C)OCCOC,6.10256,0.71006,0.66276,0.2039,76.91,-0.2479,0.0831,0.3311,1768.2593,0.196983,-387.327737,-387.317059,-387.316115,-387.364484,36.522,-1954.1414646251,-1966.992848945,-1979.441372487,-1810.07481086
gdb_132759,Cc1c(cccc1F)O,2.27507,1.77696,1.00397,1.0482,75.19,-0.2216,0.0011,0.2227,1106.167,0.124042,-445.928568,-445.920577,-445.919633,-445.960882,30.731,-1704.279303496,-1713.4861155441,-1722.376035547,-1595.1893738821
gdb_27513,OC1=CC(=N)NC(=O)O1,2.10607,1.88612,0.99502,1.0622,65.37,-0.2387,-0.0189,0.2198,1077.6763,0.090599,-489.954906,-489.947559,-489.946615,-489.986891,27.79,-1383.824889903,-1390.7682769881,-1397.8792089761,-1293.6254912251
gdb_14813,N#CC1COC1C#N,2.61849,2.19767,1.3356,5.3571,58.52,-0.3068,-0.0259,0.2809,861.9007,0.084142,-377.511548,-377.504351,-377.503407,-377.543843,24.569,-1282.813511155,-1288.963099355,-1295.481662847,-1202.447806016
gdb_1501,COCC(=O)C#N,6.93597,1.39092,1.17571,4.0629,53.34,-0.2881,-0.0882,0.1998,938.5369,0.087438,-360.510716,-360.502986,-360.502042,-360.543333,24.938,-1198.067793196,-1203.88229159,-1210.401482591,-1120.397866721
gdb_130946,c1c(n[nH]n1)CCC=O,6.32329,0.68815,0.65581,2.4396,71.55,-0.2512,-0.0272,0.224,1620.9936,0.125288,-434.08113,-434.072685,-434.071741,-434.116886,28.813,-1587.093880273,-1596.014548217,-1604.90446822,-1479.4083158011
gdb_39053,C1C2CC=CC3NC3C12,2.43956,1.95699,1.32648,1.3537,83.18,-0.2187,0.0136,0.2323,1013.1317,0.174786,-365.979204,-365.972031,-365.971087,-366.010296,30.174,-1956.675973476,-1969.9509263711,-1981.212830394,-1820.1940209941
gdb_122111,CCCCC(CC)C=O,2.97371,0.66053,0.56929,2.6712,90.75,-0.2446,-0.0181,0.2265,2067.5255,0.225788,-389.518341,-389.506523,-389.505579,-389.557076,41.026,-2306.2323719621,-2321.0353092721,-2335.26219332,-2141.1711495841
gdb_51733,O=CCC1OCC11CN1,3.39531,0.9621,0.82142,2.5358,73.3,-0.2467,-0.0272,0.2194,1383.7721,0.146173,-439.037844,-439.028983,-439.028039,-439.072811,31.493,-1720.4640156241,-1730.901372821,-1740.977284834,-1599.272574945
gdb_121812,CC(C)(CCOC)C#C,3.16641,0.73914,0.69729,1.4581,89.26,-0.2538,0.0592,0.313,1753.8891,0.201694,-388.25057,-388.239095,-388.238151,-388.28745,41.363,-2138.546279437,-2151.7873468461,-2164.828238884,-1985.691989636
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_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_66948,OC12C3CC(C13)C21CC1,2.51644,1.90641,1.39842,1.3857,79.0,-0.2272,0.0692,0.2964,984.835,0.159556,-385.814935,-385.807454,-385.80651,-385.846306,31.062,-1865.86663605,-1878.059763429,-1888.728671447,-1736.2973227121
gdb_32726,Cc1c(ocn1)CCO,3.10278,0.99698,0.79619,1.8351,74.86,-0.2288,0.009,0.2379,1420.9184,0.14734,-439.121848,-439.112595,-439.111651,-439.156934,32.519,-1773.1772816601,-1783.3686553291,-1793.444567342,-1652.060514552
gdb_63920,CC1(O)CC2CC3C1N23,2.9669,1.53893,1.5155,2.8884,76.66,-0.2324,0.0733,0.3057,994.473,0.172117,-403.118132,-403.110355,-403.109411,-403.149752,31.91,-1907.1786910651,-1920.0740010151,-1931.335905038,-1770.772039663
gdb_54888,NC(=O)C1C=CCC1=O,2.62604,1.55632,1.03602,2.099,70.7,-0.2459,-0.0363,0.2096,1106.8522,0.124536,-437.953526,-437.945474,-437.94453,-437.986714,30.359,-1667.8963316761,-1677.0642381661,-1685.954158169,-1558.959514258
gdb_107530,OCC12CC1OC2C#C,2.09302,1.57269,1.08868,1.7111,74.01,-0.2427,0.0169,0.2596,1137.0879,0.133742,-421.73335,-421.724567,-421.723623,-421.767113,32.744,-1678.338081436,-1687.9364591,-1697.419375108,-1563.3847077261
gdb_85091,CC1CC(=O)C1(C)C#C,1.87756,1.61202,1.17294,2.8769,82.47,-0.2356,-0.0241,0.2115,1164.5922,0.155759,-385.871222,-385.861458,-385.860514,-385.905543,36.408,-1901.187235133,-1911.9477594651,-1922.616667483,-1773.4690733451
gdb_122188,CCCCC1(C)CCO1,3.35674,0.7442,0.70899,1.5333,89.53,-0.2391,0.0801,0.3191,1784.5748,0.227379,-389.490963,-389.480193,-389.479249,-389.527612,39.269,-2289.0524305601,-2304.5129973021,-2318.73988135,-2122.682224408
gdb_42858,O=C1C2OC1C2CC#N,3.38273,1.08272,0.97262,2.989,66.23,-0.278,-0.0333,0.2447,1181.9601,0.099868,-436.631864,-436.624189,-436.623245,-436.664964,27.832,-1466.3931516321,-1474.020523527,-1481.72445152,-1370.772075194
gdb_79175,OC1C2C3CC(N23)C1=O,2.68298,1.89995,1.4811,1.3472,67.17,-0.2433,-0.0357,0.2075,904.2593,0.125743,-437.855562,-437.84849,-437.847546,-437.887241,27.61,-1606.4230400001,-1616.2059053101,-1625.095825313,-1496.5393115011
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_94135,CC1OCC1(C#C)C#C,1.93755,1.56333,1.22611,1.02,80.41,-0.2569,0.0191,0.2759,1123.2878,0.132267,-384.598615,-384.589198,-384.588254,-384.632755,34.864,-1730.466509084,-1739.667673551,-1749.150589559,-1616.005729939
gdb_83482,CC1C2CCC1C(=O)N2,2.84304,1.47152,1.4281,3.9002,77.63,-0.231,0.0347,0.2656,1035.1152,0.174372,-403.20673,-403.199114,-403.19817,-403.238391,30.979,-1962.7747334471,-1975.7710723461,-1987.032976369,-1826.3938099141
gdb_113445,CN1CC2(C1)OC2CO,4.9353,0.80738,0.76404,2.1394,77.03,-0.2191,0.0702,0.2893,1538.8142,0.169213,-440.226983,-440.21761,-440.216666,-440.261576,34.411,-1838.8078204611,-1850.700998538,-1861.962902561,-1704.010729644
gdb_20624,Cc1c(onn1)C#C,3.57711,1.97268,1.28161,3.918,66.88,-0.2581,-0.0627,0.1954,875.3237,0.082222,-377.474712,-377.467515,-377.466571,-377.506382,25.673,-1259.698589631,-1265.848177831,-1272.366741323,-1178.940691367
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_130888,C(=O)c1nc(on1)C=O,7.50297,0.89163,0.79692,3.0484,61.64,-0.2905,-0.1197,0.1708,1283.4354,0.064515,-488.68135,-488.673903,-488.672959,-488.714156,24.947,-1212.5086578131,-1217.61218851,-1223.537128488,-1136.1954057961
gdb_129804,c1c(c2n(n1)CCO2)N,3.16033,1.65019,1.10592,3.156,71.93,-0.1884,0.0344,0.2228,1047.6837,0.127765,-434.06526,-434.057591,-434.056647,-434.097917,28.113,-1577.1353124431,-1586.542927371,-1595.432847374,-1467.50509758
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_133834,OC12C3C1C1=CC2OC31,3.2946,2.03985,1.84853,2.3551,67.14,-0.2125,-0.0262,0.1863,781.6557,0.11256,-420.482004,-420.475686,-420.474742,-420.512158,26.498,-1520.9588242361,-1530.326906097,-1538.623830095,-1417.1117323171
gdb_79604,CC1C2C3CC3C(=O)N12,2.20134,1.95035,1.51056,4.0222,74.95,-0.2408,-0.0103,0.2305,965.7751,0.148971,-401.931965,-401.924357,-401.923413,-401.964037,29.743,-1790.6998429761,-1801.9240964591,-1812.000008472,-1667.9477874141
gdb_58904,CC(O)C12COCC1N2,3.02179,1.19981,1.15963,1.096,74.02,-0.2447,0.0644,0.3091,1175.2665,0.171328,-440.26184,-440.252949,-440.252004,-440.2955,33.581,-1860.6809016741,-1872.8765390891,-1884.137815603,-1725.29834496
gdb_118726,COCC1(C)C2COC12,2.71635,1.18449,0.96418,1.7553,79.58,-0.2319,0.0811,0.3131,1314.6831,0.180916,-424.166037,-424.156604,-424.15566,-424.200541,34.739,-1949.1678282911,-1961.9125360811,-1973.767436109,-1807.937515206
gdb_51335,O=CNC1C2C3CC1C23,4.38367,1.06413,1.03025,3.7493,77.02,-0.2467,0.0303,0.277,1197.9738,0.149466,-401.922944,-401.915452,-401.914508,-401.955778,29.001,-1785.039084287,-1796.3361288141,-1806.412040827,-1662.765190583
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_124078,c1[nH]nc(n1)C2COC2,5.02688,1.01924,0.96637,3.8743,69.64,-0.2409,-0.0007,0.2401,1211.0096,0.127524,-434.065136,-434.057728,-434.056784,-434.098931,26.532,-1577.057501327,-1586.6288961041,-1595.518816107,-1468.1413917061
gdb_9169,CC#CCC(=O)OC,7.96176,0.8089,0.74446,1.3441,70.19,-0.248,0.0156,0.2636,1510.4035,0.12726,-383.750595,-383.740759,-383.739815,-383.787845,31.697,-1593.007525089,-1601.0559555231,-1609.946503035,-1489.369393667
gdb_54987,NC(=O)C1CC11COC1,3.28108,1.08732,1.02787,4.2259,73.33,-0.24,0.0226,0.2627,1224.3871,0.147016,-439.082758,-439.073614,-439.07267,-439.117771,32.611,-1748.6479548501,-1758.9077270001,-1768.983639013,-1627.4853795851
gdb_104642,OCC1(CC(O)C1)C#C,2.502,1.27821,1.00668,1.7819,77.91,-0.2516,0.0419,0.2935,1221.9955,0.157052,-422.972556,-422.96301,-422.962066,-423.006646,36.175,-1828.0993793761,-1838.9960731611,-1849.664981179,-1699.980239337
gdb_58811,CC(O)C12CC1C(C)O2,3.52431,1.09428,0.96254,0.9825,78.89,-0.2314,0.0736,0.305,1313.0135,0.180478,-424.190734,-424.181196,-424.180252,-424.224838,36.287,-1964.6654180641,-1977.344237409,-1989.199137437,-1823.1841013791
gdb_87851,OC1CC11CC2CC1C2,3.35269,1.31211,1.22981,1.1449,82.49,-0.249,0.0831,0.3321,1114.3362,0.184512,-387.060788,-387.053093,-387.052149,-387.092614,31.866,-2019.7989863131,-2033.634932254,-2045.489832282,-1877.1442277981
gdb_31710,CCc1coc(n1)NC,6.02558,0.84387,0.75397,1.5522,79.88,-0.1938,0.0398,0.2337,1544.5728,0.159593,-419.248514,-419.239083,-419.238139,-419.283471,33.66,-1840.3903981591,-1851.35862797,-1862.027535988,-1712.4551182571
gdb_20858,CCc1cc(on1)N,5.41776,1.27467,1.10187,3.5547,68.28,-0.2136,0.0191,0.2327,1084.6327,0.131009,-379.92956,-379.921638,-379.920694,-379.962108,29.135,-1544.434563435,-1553.683418586,-1562.5739660981,-1437.485694529
gdb_117080,CCNC(=O)C(C)(C)C,2.76044,0.94797,0.89336,3.2456,86.84,-0.2357,0.0379,0.2736,1517.8242,0.214946,-405.600364,-405.588903,-405.587959,-405.63801,41.802,-2209.098371325,-2223.2361490951,-2236.870037138,-2049.731165613
gdb_27359,Cc1cc(=O)nc(o1)O,2.08066,1.85479,0.98663,4.4355,67.07,-0.2471,-0.0351,0.212,1117.0857,0.101337,-473.896758,-473.889103,-473.888159,-473.929125,28.323,-1495.940667915,-1503.579962481,-1511.283890474,-1399.6036037081
gdb_85643,CC1CC(C#C)C(=O)C1,2.7711,1.18551,0.88706,3.0942,82.21,-0.237,-0.0195,0.2175,1325.0918,0.157653,-385.896317,-385.887222,-385.886278,-385.930376,34.308,-1916.9345734881,-1928.1149013411,-1938.783809359,-1789.0520043421
gdb_49874,N=C1NC(=O)CC1C=O,2.35807,1.49531,1.00904,2.5096,68.61,-0.2624,-0.0399,0.2225,1125.8834,0.113268,-454.013361,-454.005439,-454.004495,-454.046761,28.824,-1556.839161347,-1565.199463754,-1573.496387752,-1454.412749804
gdb_130210,c1c(c(n[nH]1)N)OC=O,3.38411,1.15039,0.89915,3.4972,65.35,-0.2188,-0.0027,0.2161,1207.4155,0.101852,-470.03325,-470.025018,-470.024073,-470.067145,29.381,-1420.715516504,-1427.992110868,-1435.695411352,-1324.977095883
gdb_89097,CN1CC1COCC#N,4.14954,0.70903,0.65176,4.9556,78.32,-0.2365,0.0064,0.2429,1704.8649,0.157498,-419.164855,-419.155054,-419.15411,-419.201031,34.071,-1787.893622728,-1798.6296742091,-1809.298582227,-1660.723276297
gdb_98146,CNC(=[NH2+])[C-](C#C)C#N,2.19372,1.34391,0.83926,6.8709,86.64,-0.1925,-0.0036,0.1889,1320.2462,0.12264,-396.92568,-396.915402,-396.914458,-396.961058,36.292,-1626.223458986,-1633.994530442,-1642.884450445,-1518.556719784
gdb_70633,CC12CC1CCC2C#N,2.36205,1.55572,1.15338,4.2054,82.44,-0.2776,0.0384,0.3159,1132.6208,0.172679,-366.041796,-366.033435,-366.032491,-366.07449,32.62,-1995.953016804,-2008.4824890071,-2019.74439303,-1860.4763337401
gdb_30636,CNC(=O)n1ccnc1,4.55621,1.079,0.88479,3.3849,72.76,-0.2368,-0.0187,0.2181,1267.4191,0.126055,-434.135264,-434.12681,-434.125866,-434.169527,29.666,-1621.063452479,-1629.978472842,-1638.868392845,-1512.44101707
gdb_13667,CC1OC1CCC#C,5.49803,0.88928,0.82493,1.7989,74.63,-0.2597,0.0561,0.3159,1393.302,0.151094,-347.756394,-347.747291,-347.746346,-347.790884,32.464,-1732.979682629,-1743.265810157,-1753.34172217,-1614.494688267
gdb_80543,CC1C2CC(C)C1C2O,2.39033,1.44523,1.21665,1.2749,85.08,-0.2548,0.0792,0.334,1175.0539,0.206906,-388.280624,-388.271698,-388.270754,-388.313363,35.787,-2157.4054349231,-2172.2460227731,-2185.286914811,-2001.9526303531
gdb_65494,OC1(CC2(CO2)C1)C#C,3.01912,1.21342,1.01407,2.5131,74.33,-0.2577,0.0239,0.2816,1185.4373,0.132909,-421.751631,-421.742907,-421.741963,-421.784938,33.525,-1689.809573465,-1699.4449741601,-1708.927890168,-1574.5700556511
gdb_22240,CC(=NO)C(O)CCO,3.13844,0.71453,0.67797,0.8159,75.48,-0.247,0.0078,0.2548,1717.4597,0.166946,-477.37159,-477.360301,-477.359357,-477.408907,39.333,-1792.8741616611,-1803.564404985,-1814.826309008,-1659.530381688
gdb_121840,CCCOC(C)(C)CC,2.49429,0.81449,0.73074,0.9127,93.3,-0.2438,0.0807,0.3245,1794.1301,0.248549,-390.704445,-390.692272,-390.691328,-390.742253,44.31,-2422.6716869841,-2439.028964087,-2454.441840145,-2243.657801991
gdb_4717,c1c([nH]c(n1)O)C=O,7.24235,1.29011,1.09505,4.2199,61.82,-0.2296,-0.0482,0.1815,974.226,0.08524,-414.715047,-414.70836,-414.707415,-414.74598,24.353,-1273.8351123831,-1280.3041026641,-1286.822038647,-1192.358716314
gdb_57285,CC(O)(C#N)C1CCO1,2.26714,1.43666,1.26849,3.3523,71.17,-0.2627,0.0133,0.276,1101.4807,0.145773,-439.075956,-439.066503,-439.065558,-439.110377,34.077,-1744.3796386321,-1754.445510501,-1764.520795005,-1622.845578039
gdb_40974,C1CC2(CC=CC2)C=C1,3.6634,1.21801,1.20945,0.207,88.52,-0.2332,0.0241,0.2573,1148.9537,0.184944,-349.980768,-349.973016,-349.972072,-350.013123,31.213,-2106.2615688961,-2120.062374333,-2131.917274361,-1964.1947863141
gdb_76106,OC1C(C#N)C1N1CC1,2.31919,1.43787,1.10435,5.4055,74.29,-0.2515,0.0316,0.2831,1137.7174,0.135521,-417.96379,-417.955244,-417.954299,-417.997574,31.491,-1662.0661455571,-1671.812615345,-1681.294903844,-1546.76575937
gdb_118863,OCCC1(O)CC1CO,2.75159,0.80132,0.6941,1.6481,75.73,-0.2371,0.0692,0.3063,1658.7867,0.179292,-461.326593,-461.315564,-461.31462,-461.36333,39.165,-1913.2423105321,-1924.984886449,-1936.839786477,-1773.1572013721
gdb_52949,CC#CC12CC1(O)CN2,3.13215,0.9671,0.86535,1.1065,85.42,-0.2013,0.0354,0.2367,1421.1037,0.145875,-401.872364,-401.862797,-401.861853,-401.90797,34.394,-1753.2996790671,-1763.2946424191,-1773.370554432,-1632.7652403111
gdb_5360,c1cnc(cn1)C=O,5.65032,1.62069,1.25944,2.7979,65.01,-0.2559,-0.0904,0.1655,873.3946,0.085654,-377.569821,-377.563655,-377.56271,-377.600466,22.098,-1319.380343112,-1326.176893091,-1332.694829074,-1237.979248123
gdb_87399,CC1OC(C)C11CC1O,2.19591,1.42851,1.10143,2.7879,78.95,-0.2371,0.0722,0.3093,1213.4817,0.180212,-424.196506,-424.186816,-424.185871,-424.230859,36.411,-1968.2874000121,-1980.8708379891,-1992.725110508,-1826.9623330681
gdb_27391,NC1=[NH+]C(=N)N=C(O)[N-]1,2.05106,1.99201,1.01098,3.7205,69.2,-0.219,-0.0134,0.2056,1082.5387,0.104597,-466.263412,-466.255913,-466.254969,-466.295308,28.93,-1404.269133123,-1412.005064075,-1419.708992068,-1306.916131845
gdb_99280,COC(=O)CCC(C)O,4.6276,0.61572,0.58624,0.5829,76.61,-0.2674,0.0198,0.2872,1954.9018,0.179498,-461.40304,-461.39202,-461.391076,-461.440711,38.198,-1961.2134910551,-1972.961714553,-1984.816614581,-1821.714475301
gdb_103436,COC1(C)C2CN2C1C,2.19789,1.47984,1.40818,1.7225,81.65,-0.2286,0.0786,0.3073,1126.7915,0.192356,-404.298572,-404.288857,-404.287913,-404.332571,36.694,-2020.063795111,-2033.5200981071,-2045.96799414,-1871.779025848
gdb_4413,c1nc(oc(=O)n1)N,4.12763,2.10024,1.39197,5.7828,56.11,-0.2653,-0.0577,0.2076,790.9731,0.073619,-430.794203,-430.787629,-430.786685,-430.825104,23.632,-1174.902043443,-1180.552761988,-1186.478329475,-1099.782941053
gdb_28525,c1c(c(nc(n1)N)O)N,3.23159,1.43269,0.99443,1.0537,74.01,-0.1883,-0.0108,0.1775,1116.4808,0.115605,-450.202577,-450.194703,-450.193759,-450.234509,30.8,-1514.698794452,-1523.088589782,-1531.38551378,-1410.991009531
gdb_55633,CC(=O)CC(C)(O)C#N,2.34831,1.18521,1.07781,5.1652,72.43,-0.2735,-0.0417,0.2318,1244.8105,0.143919,-439.126212,-439.116104,-439.115159,-439.161665,36.152,-1775.9157309361,-1785.5705844101,-1795.645868914,-1655.0292596311
gdb_45611,N=C1CN=C(N1)C1CC1,5.06073,0.9758,0.87883,1.7483,81.01,-0.2206,-0.0002,0.2204,1333.0074,0.149775,-398.150911,-398.142771,-398.141827,-398.184556,30.682,-1767.215318651,-1778.105109837,-1788.18102185,-1645.09014458
gdb_124940,Cc1c([nH]nc1C=O)C,3.21185,1.22005,0.89401,5.9931,79.08,-0.2407,-0.043,0.1977,1265.9546,0.135595,-418.052084,-418.042844,-418.0419,-418.087371,32.008,-1717.471425203,-1726.7824037451,-1736.265319753,-1603.1141850431
gdb_108382,CCC12CCN1C2C#N,2.49999,1.3375,1.09729,3.6648,80.03,-0.252,0.0112,0.2632,1190.5328,0.15947,-382.046829,-382.038054,-382.03711,-382.080485,32.682,-1850.507098257,-1861.8876014811,-1872.556509499,-1722.0114528181
gdb_90162,OC1CC23CC12CCO3,3.36188,1.4461,1.30176,1.2647,74.1,-0.2126,0.0738,0.2863,1032.3593,0.160386,-422.978448,-422.970806,-422.969862,-423.010182,30.844,-1831.7966624041,-1843.8881333251,-1854.557041343,-1702.1991111611
gdb_41524,C1COC2=NCCC2=C1,3.41707,1.53598,1.1067,3.6341,81.71,-0.2289,-0.0243,0.2046,1089.1205,0.15123,-401.98544,-401.978278,-401.977333,-402.017092,28.14,-1824.255886751,-1835.7600092481,-1845.835293752,-1701.2402774091
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_83670,CN1C2CCC2C1C#N,2.25115,1.63439,1.11469,4.3933,80.46,-0.2307,0.0163,0.247,1135.7268,0.159833,-382.042363,-382.033961,-382.033017,-382.075499,31.607,-1847.7046430631,-1859.319207144,-1869.988115162,-1718.882692944
gdb_103083,COC1(C)C(C)C1(C)O,2.01928,1.41446,1.18667,1.5705,82.73,-0.23,0.0762,0.3062,1237.3705,0.20127,-425.407805,-425.396495,-425.395551,-425.443073,41.729,-2100.5368042891,-2113.8807831741,-2126.921675212,-1946.4149463081
gdb_75092,CC1=NCC(=O)C2CN12,3.225,1.45646,1.09934,2.6364,74.75,-0.2273,-0.0316,0.1957,1092.8804,0.136031,-418.011493,-418.003445,-418.002501,-418.044544,30.148,-1692.000207384,-1702.059176654,-1711.542092662,-1576.2398571
gdb_48930,O=CC12CC3C4C1C2N34,4.19847,1.52121,1.32517,2.7425,72.31,-0.2415,-0.0298,0.2118,942.4282,0.125359,-400.699734,-400.693092,-400.692147,-400.730876,26.297,-1645.315420311,-1655.368742,-1664.258034494,-1535.3507431511
gdb_61331,OC(CC#CC#N)C=O,7.28306,0.56766,0.53929,5.23,77.96,-0.2845,-0.0652,0.2193,1874.9027,0.098475,-436.675874,-436.666658,-436.665714,-436.711134,31.499,-1494.0098227221,-1500.670203248,-1508.374131241,-1399.7441657241
gdb_26019,c1c[nH]cc1OC(=O)N,5.02547,1.01704,0.85557,2.9713,68.82,-0.1993,0.0436,0.2429,1273.1739,0.113922,-454.014847,-454.006656,-454.005712,-454.048998,30.343,-1557.771639721,-1565.963142207,-1574.260066205,-1455.816487437
gdb_86024,NC1(CC(O)C=C1)C#N,3.3413,1.1848,1.12396,5.3745,74.39,-0.2525,-0.0214,0.231,1126.5842,0.136757,-418.015667,-418.007097,-418.006152,-418.048612,32.65,-1694.61942995,-1704.350839522,-1713.833128021,-1578.792563712
gdb_79660,CN1C2C3NC3C12C#N,2.80712,1.5387,1.2309,5.0607,74.68,-0.2297,-0.0012,0.2285,1030.011,0.123736,-396.822839,-396.814934,-396.813989,-396.855245,30.016,-1561.689805917,-1570.94995623,-1579.839248724,-1452.158109967
gdb_18035,C1OC2COCC=C12,4.21981,1.99728,1.45638,1.7682,66.98,-0.2412,0.0085,0.2496,839.8813,0.132372,-383.704622,-383.698216,-383.697272,-383.735036,24.936,-1564.159053832,-1574.3598401361,-1583.250387648,-1456.231270886
gdb_48497,O=CC12C3C1C1C3CN21,3.92689,1.53696,1.40826,3.2061,72.79,-0.2367,-0.0282,0.2085,929.9512,0.125053,-400.661326,-400.654743,-400.653799,-400.692404,26.115,-1621.214054639,-1631.3043993591,-1640.194319362,-1511.2092169031
gdb_46824,O=C1COC2CC12C#N,2.64862,1.63697,1.17872,4.7175,67.17,-0.2646,-0.0491,0.2154,1005.4542,0.100935,-436.695941,-436.688469,-436.687525,-436.728141,27.698,-1506.6020458251,-1514.356802047,-1522.06073004,-1410.416211287
gdb_32295,CNc1cccoc1=O,3.13071,1.44889,1.01476,4.0317,79.61,-0.1979,-0.0411,0.1568,1132.8049,0.125453,-437.936283,-437.928239,-437.927295,-437.969146,29.933,-1657.076193989,-1666.2491205511,-1675.139040554,-1547.9354361461
gdb_24312,C1C2OCC3=C2N1C=N3,3.11034,2.30249,1.52385,1.9251,69.76,-0.2267,-0.0402,0.1865,824.6433,0.115803,-416.737619,-416.731573,-416.730629,-416.767889,24.286,-1520.4844274321,-1530.0225642321,-1538.31948823,-1416.3499363911
gdb_108875,OCC1=CC(O)CCC1,2.35161,1.19891,0.83558,3.1808,81.51,-0.2312,0.021,0.2522,1394.5077,0.182981,-424.237697,-424.22833,-424.227386,-424.271874,35.361,-1994.1351232311,-2006.9212466151,-2018.776146643,-1852.6996147031
gdb_56532,CC(C#N)C(C)(C)C=O,2.26156,1.29553,1.09411,2.9953,79.08,-0.2676,-0.0388,0.2289,1212.2376,0.167551,-403.18503,-403.174536,-403.173592,-403.220135,37.89,-1949.157788147,-1960.348156144,-1971.610060167,-1814.9380056101
gdb_29563,c1c(c(=O)c(co1)N)N,2.37548,1.86454,1.04721,2.9047,73.99,-0.199,-0.0312,0.1678,1065.0231,0.114659,-453.989099,-453.981259,-453.980315,-454.020981,30.743,-1541.6145379891,-1550.026296134,-1558.323220132,-1438.235567784
gdb_43795,O=C1CC2(CC2)C11CO1,2.46822,1.64342,1.16578,3.3206,73.86,-0.2438,-0.0408,0.203,1069.0098,0.134249,-421.790123,-421.782061,-421.781117,-421.82295,30.627,-1713.9636498931,-1724.014461546,-1733.497377554,-1598.4229277591
gdb_118967,CCOC1(C)COC1C,2.40175,1.12746,0.9893,2.1195,82.31,-0.2427,0.0751,0.3178,1377.6443,0.202727,-425.411444,-425.400805,-425.399861,-425.447658,38.511,-2102.8203095401,-2116.585346964,-2129.626239002,-1949.292075073
gdb_70353,CC12CC1CC1CCC21,2.57042,1.64964,1.32094,0.2503,87.88,-0.2498,0.0797,0.3296,1097.0969,0.208284,-351.151069,-351.14309,-351.142145,-351.182972,33.153,-2212.7843591911,-2228.2198255731,-2241.260090102,-2057.0629807691
gdb_129016,c1cnc-2nn[nH]nc12,4.08906,1.80808,1.25372,3.9345,72.43,-0.2479,-0.0937,0.1543,880.7669,0.081527,-427.815995,-427.810364,-427.80942,-427.845944,22.32,-1260.529411547,-1267.661051332,-1274.178987315,-1175.58163569
gdb_94412,CC1OCC11NCC1=O,2.59777,1.37283,1.21426,2.848,72.64,-0.2461,-0.0356,0.2105,1110.937,0.146405,-439.057985,-439.049298,-439.048354,-439.09187,31.737,-1733.102674393,-1743.649218156,-1753.725130169,-1611.2322689761
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_18928,CC1C2CC3C2OC13,3.50651,2.40957,1.92347,1.6249,69.82,-0.2354,0.0793,0.3147,770.055,0.15615,-347.760952,-347.754752,-347.753808,-347.790921,25.785,-1735.839868651,-1747.9476548061,-1758.024194328,-1614.5179061001
gdb_22346,CC1CC(C=C1N)=NO,3.11146,1.09002,0.84495,3.6331,86.67,-0.1847,0.0044,0.1892,1362.607,0.1594,-419.197478,-419.188179,-419.187235,-419.231828,35.349,-1808.364848835,-1819.4159098341,-1830.084817852,-1680.0486709701
gdb_2469,OC1CC2CC2C1,4.20324,2.60118,2.41753,1.4434,62.94,-0.2569,0.0748,0.3318,658.3646,0.150618,-309.718089,-309.711866,-309.710922,-309.747687,25.05,-1612.791001332,-1623.995174527,-1633.479345553,-1500.363351347
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_101290,OCC(O)C1CC1C#N,2.78118,0.9898,0.8499,5.3105,73.03,-0.2672,0.0228,0.2901,1377.0671,0.146761,-439.076177,-439.066752,-439.065808,-439.11103,34.248,-1744.518318121,-1754.6017602421,-1764.677672255,-1623.2553414161
gdb_96185,CC1OCOC2COC12,2.34195,1.92372,1.21593,2.1603,71.32,-0.2523,0.0747,0.327,1045.7139,0.160412,-460.143091,-460.135264,-460.13432,-460.175495,30.018,-1798.4357739281,-1810.410528175,-1821.079436193,-1669.002630043
gdb_23729,FC1=COC(=N)C=C1,5.60268,1.55379,1.21644,1.7906,62.18,-0.2171,-0.0583,0.1588,880.9976,0.084211,-422.64568,-422.639473,-422.638528,-422.676146,23.661,-1282.3510370221,-1289.121859132,-1295.639795115,-1200.97692492
gdb_47004,O=C1OCC2CC1CO2,2.76338,1.77515,1.43942,3.7261,67.24,-0.2642,0.0112,0.2754,935.4593,0.139012,-459.007858,-459.000902,-458.999958,-459.03944,27.003,-1713.9184692451,-1724.662678343,-1734.145594351,-1597.3404747341
gdb_21616,C(#N)c1nc([nH]n1)N,7.04275,1.38238,1.15702,7.8542,59.59,-0.2517,-0.0339,0.2179,928.6222,0.075107,-389.798537,-389.79192,-389.790976,-389.829256,24.051,-1153.422410373,-1159.046146031,-1164.971713518,-1078.084934851
gdb_82133,CC1C(OC=O)C2CN12,3.20785,1.08815,0.94649,2.3827,73.39,-0.2515,0.0028,0.2544,1264.946,0.146681,-439.05874,-439.050077,-439.049133,-439.092983,31.361,-1733.5764436881,-1744.138047667,-1754.21395968,-1611.930686493
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_94892,CC1OCC2=C1CCC2,2.81952,1.44256,1.0335,1.7848,85.0,-0.2189,0.0303,0.2492,1209.2908,0.184247,-387.11472,-387.106279,-387.105335,-387.147921,32.095,-2053.641801701,-2067.009625928,-2078.864525956,-1911.849868061
gdb_56861,CC(C#C)C1CC(=O)C1,3.33066,0.95722,0.77364,2.6199,82.05,-0.2425,-0.0208,0.2217,1444.4741,0.156157,-385.869501,-385.859987,-385.859043,-385.904355,35.304,-1900.1072921441,-1911.0246937261,-1921.693601744,-1772.7235926531
gdb_117759,CCC(N)(COC)C#N,2.56897,1.03111,0.89117,5.1657,79.89,-0.2584,0.0385,0.2969,1436.0297,0.180465,-420.405683,-420.394679,-420.393735,-420.441828,38.868,-1938.6727402661,-1950.431003908,-1962.285903936,-1798.111979284
gdb_102969,CCN(CCC=O)C=O,2.18967,0.89315,0.68087,3.701,78.38,-0.2452,-0.0274,0.2178,1653.3136,0.168471,-440.3204,-440.309838,-440.308894,-440.358144,35.767,-1897.4278287141,-1908.5748985901,-1919.836802613,-1764.608018756
gdb_128829,Cc1conc1COC,3.17453,1.10022,0.85732,3.0227,74.92,-0.251,-0.0052,0.2458,1348.5657,0.146531,-439.072925,-439.063707,-439.062763,-439.107774,32.194,-1742.477658853,-1752.6909953371,-1762.7669073501,-1621.212172112
gdb_107837,OCC12CN3C(CO1)C23,3.34008,1.49785,1.29062,1.8765,69.94,-0.237,0.076,0.313,1009.2451,0.149225,-439.028959,-439.021608,-439.020663,-439.060698,29.279,-1714.888598159,-1726.273493946,-1736.34877845,-1591.6715584281
gdb_80452,CC1C2OC(N)=NC12C,2.45454,1.57071,1.27284,1.35,76.36,-0.214,0.055,0.269,1089.7601,0.159488,-419.223888,-419.215064,-419.21412,-419.256844,33.905,-1824.937361525,-1836.286489299,-1846.955397317,-1695.746436114
gdb_100278,CCC(O)(CO)C(N)=O,1.86819,1.39984,1.15442,3.0641,71.06,-0.2385,0.0336,0.2721,1209.3378,0.168537,-477.459183,-477.448407,-477.447463,-477.494898,39.303,-1847.8395574981,-1858.851712939,-1870.113616962,-1713.490508107
gdb_133394,c1(=O)c(nonc1F)N,2.54159,1.82124,1.06134,3.0648,58.93,-0.2572,-0.0996,0.1576,982.0671,0.064174,-529.909633,-529.902307,-529.901362,-529.941489,27.099,-1110.2516737,-1115.430505477,-1121.354817946,-1033.121404965
gdb_18587,CC1CC2OCC=C12,4.25635,1.74983,1.3879,1.6209,74.54,-0.2253,0.011,0.2364,928.1737,0.154632,-347.778434,-347.77125,-347.770306,-347.809671,27.814,-1746.809980989,-1758.3002982881,-1768.37683781,-1626.28369985
gdb_59390,CC(C)C1CC1(N)C#N,2.77054,0.98881,0.94526,5.0861,84.22,-0.2468,0.0301,0.2768,1389.5456,0.181097,-383.271613,-383.261213,-383.260268,-383.306783,38.27,-1991.2184613991,-2003.3563679861,-2015.210640505,-1850.3019028141
gdb_92891,CC1CC=CC(C)C1=O,2.28622,1.60749,1.02136,2.4732,84.14,-0.2344,-0.01,0.2244,1220.9427,0.182305,-387.136702,-387.127497,-387.126553,-387.170628,34.796,-2067.4357045391,-2080.3241118901,-2092.179011918,-1926.0987149241
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_35558,C#CC1OC2CCC=C12,3.45662,1.27159,1.06903,1.7205,80.64,-0.2432,-0.001,0.2422,1145.2576,0.13579,-384.617734,-384.60998,-384.609036,-384.650105,30.085,-1742.463853655,-1752.708565589,-1762.191481597,-1626.893011089
gdb_51413,O=CCC1C2C=CC1C2,3.88256,1.0054,0.98042,2.9422,80.71,-0.2363,-0.0202,0.216,1266.3647,0.159725,-385.862487,-385.854656,-385.853712,-385.895807,30.19,-1895.705944018,-1907.679443247,-1918.348351265,-1767.3596457211
gdb_71797,CC12OC3C4CC3C1C24,3.81827,1.69552,1.56766,1.194,77.09,-0.2335,0.0973,0.3308,924.0169,0.162191,-385.878539,-385.87209,-385.871146,-385.908911,27.777,-1905.778718486,-1918.619435153,-1929.288343171,-1775.582523657
gdb_17026,C#CC1C2CC1N2C,6.92969,1.31046,1.26604,1.1176,76.27,-0.2198,0.0416,0.2614,996.3149,0.141449,-326.60879,-326.6014,-326.600456,-326.639993,28.974,-1628.428525612,-1638.9010233131,-1648.38456683,-1514.5143068061
gdb_38262,C1C2CC11COCOC21,3.1729,1.72656,1.41577,1.7212,74.98,-0.2546,0.0984,0.3529,958.9934,0.162603,-422.966344,-422.959796,-422.958852,-422.99691,27.755,-1824.2012934681,-1836.979259235,-1847.648167253,-1693.8708117131
gdb_13781,CC(O)C1CN1C=O,3.2529,1.56305,1.38678,4.9309,66.36,-0.2417,0.0193,0.261,965.6047,0.140288,-400.988625,-400.979924,-400.97898,-401.021923,30.95,-1593.4267011011,-1603.075279485,-1612.558823002,-1480.315066306
gdb_122577,CCOCC1CN=CO1,4.794,0.76766,0.70756,2.2905,75.89,-0.2473,0.0246,0.2719,1627.3313,0.171066,-440.290691,-440.281391,-440.280447,-440.32645,32.743,-1878.7851638331,-1890.724150067,-1901.98605409,-1744.7197485101
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_47954,C1CC1C(=O)C#CC=O,4.98403,0.64107,0.60724,3.4556,81.65,-0.2758,-0.0802,0.1956,1780.9496,0.110133,-420.602458,-420.593257,-420.592313,-420.638402,30.935,-1596.5447933221,-1604.103766736,-1612.400690734,-1496.330978513
gdb_49935,O=CC1CC(CC#N)C1,4.38003,0.75141,0.73297,2.9391,77.33,-0.2604,-0.032,0.2284,1541.1702,0.14687,-401.96612,-401.957088,-401.956143,-402.001371,31.929,-1812.1324128711,-1822.463093538,-1832.538378042,-1691.37520842
gdb_11671,CCC12CC(C1)C2O,3.28613,1.64798,1.38175,1.4388,74.98,-0.2472,0.0742,0.3214,995.2896,0.177088,-348.959763,-348.951647,-348.950703,-348.992113,31.401,-1860.2529405361,-1872.935524935,-1884.198056467,-1727.0541151421
gdb_83016,CC1C2N1CC=C2C#C,2.95299,1.25103,0.94258,1.0342,88.1,-0.2182,-0.0253,0.1929,1257.7262,0.147051,-364.769636,-364.761296,-364.760352,-364.802318,32.317,-1825.512787278,-1836.2783316821,-1846.354243695,-1703.399535878
gdb_3458,O=C1C2CC1OC2,4.73737,2.75582,2.70828,2.6297,53.39,-0.2288,-0.0207,0.2082,571.9308,0.103095,-344.434318,-344.428976,-344.428032,-344.463321,20.647,-1298.7315319581,-1306.933702097,-1314.045889103,-1212.41641399
gdb_111988,CCC1C=CC2(C)OC12,4.10065,1.06821,0.94249,1.6769,83.87,-0.2404,0.0042,0.2446,1336.8474,0.181683,-387.091179,-387.082146,-387.081202,-387.12477,34.552,-2038.8696123321,-2051.8659512311,-2063.720851259,-1897.3224072021
gdb_99267,CCC(=O)COC(C)C,3.18677,0.74103,0.63455,2.8586,83.78,-0.2409,-0.008,0.2329,1853.0367,0.201102,-425.450761,-425.439156,-425.438212,-425.489786,40.293,-2127.4920808931,-2140.650944623,-2153.6918366611,-1975.727774225
gdb_128746,COC=Nc1ccno1,6.74521,0.77783,0.70053,2.8058,79.35,-0.2283,-0.0425,0.1857,1541.4246,0.112098,-453.934928,-453.926464,-453.92552,-453.96984,28.76,-1507.6217479501,-1515.6419404791,-1523.938864477,-1406.144130015
gdb_101359,CC(CO)C1CC2NC12,3.05211,1.037,0.86998,2.4765,81.72,-0.2292,0.0776,0.3068,1393.8734,0.194307,-404.297385,-404.288002,-404.287057,-404.331711,35.661,-2019.3189419281,-2032.983577912,-2045.430846436,-1871.239368108
gdb_6490,CC1(CC1)CC(=O)N,3.75495,1.29288,1.25622,3.6816,71.42,-0.2367,0.0334,0.2701,1065.7865,0.164397,-365.092459,-365.083388,-365.082443,-365.126344,33.543,-1794.916703456,-1806.1108365071,-1816.779744525,-1669.0584783441
gdb_95372,CC1COC2CCOC12,2.63483,1.66927,1.25945,0.4642,77.25,-0.2456,0.0773,0.3229,1074.6734,0.184786,-424.246275,-424.238138,-424.237193,-424.279135,31.381,-1999.5178954331,-2013.075854887,-2024.930127406,-1857.255957552
gdb_80002,OC1C2C=CC11CCC21,2.77413,1.74464,1.55713,1.5377,79.54,-0.228,-0.001,0.227,950.8469,0.161181,-385.809456,-385.802594,-385.801649,-385.840069,29.782,-1862.4285142391,-1875.010069689,-1885.678350198,-1732.383549079
gdb_16468,OC12CCC3C1CC23,3.16821,2.71754,1.81272,1.4198,70.92,-0.2521,0.077,0.3291,774.3957,0.156062,-347.770819,-347.764451,-347.763507,-347.800761,26.707,-1742.0314999541,-1754.033864597,-1764.110404119,-1620.69259466
gdb_34167,N#CC12CC3C4C(C14)C23,3.76992,1.58701,1.38517,4.4357,76.17,-0.2637,0.0204,0.2841,930.3222,0.126522,-363.554934,-363.54863,-363.547686,-363.585489,26.1,-1691.127969874,-1701.3940171141,-1710.283937117,-1581.050968603
gdb_10750,CC(C)(C=O)C1CC1,3.1448,1.47617,1.35966,2.6352,75.03,-0.2422,-0.0169,0.2252,1031.5601,0.174707,-349.005947,-348.996734,-348.995789,-349.039874,33.876,-1889.233816192,-1901.2280232181,-1912.489927241,-1757.024572491
gdb_27260,c1c2c(c([nH]1)N)CCO2,3.22727,1.51397,1.05124,2.4238,76.03,-0.1728,0.05,0.2228,1100.2011,0.138962,-418.02786,-418.019917,-418.018973,-418.060272,30.306,-1702.270647187,-1712.3955049021,-1721.87842091,-1586.109318652
gdb_77252,CC1C(OC=O)C1(C)C,2.71478,1.00934,0.92555,3.8863,80.81,-0.2689,0.004,0.2729,1392.393,0.179107,-424.243791,-424.233222,-424.232277,-424.279552,37.629,-1997.959163077,-2009.991020643,-2021.845293162,-1857.517628805
gdb_60578,CC1OC1C(O)C1CO1,3.64266,0.94821,0.86503,1.0465,72.03,-0.2599,0.0763,0.3362,1389.8671,0.15733,-460.114267,-460.105017,-460.104072,-460.149013,33.79,-1780.3484545121,-1791.430263452,-1802.098543961,-1652.384936705
gdb_37991,C1C2C=C3C=C1C1C2C31,3.57012,1.67439,1.41528,0.9579,92.08,-0.184,-0.0393,0.1447,945.9165,0.137492,-347.495297,-347.488724,-347.48778,-347.525838,27.85,-1802.309386985,-1813.2958145571,-1822.778730565,-1685.8462266211
gdb_97614,OCC#CC(O)CC=O,5.31037,0.52962,0.50401,1.9595,75.62,-0.2531,-0.0264,0.2267,2091.7546,0.131875,-458.924239,-458.913547,-458.912602,-458.962369,35.718,-1661.4467941741,-1669.846629648,-1679.328918147,-1548.977728595
gdb_12790,OCC1OC2CC12O,3.84355,1.5317,1.32261,2.7291,60.36,-0.2401,0.0589,0.299,944.4117,0.129252,-420.814913,-420.807152,-420.806208,-420.846971,29.213,-1496.6917961881,-1506.041680288,-1514.9322278001,-1389.539614366
gdb_35014,C#CC1C2COC12C#N,2.9659,1.3327,1.11446,4.4217,74.62,-0.2591,-0.0142,0.2449,1081.3703,0.099667,-399.473885,-399.466021,-399.465077,-399.506395,29.29,-1503.9357600841,-1511.4451602871,-1519.14908828,-1408.2004770081
gdb_13710,CC1CC1OCCO,3.58873,1.20761,1.06653,1.9646,72.0,-0.2473,0.0776,0.3248,1188.5079,0.175682,-386.113469,-386.104276,-386.103332,-386.147899,33.278,-1820.0289861271,-1832.0351158241,-1843.297647356,-1687.879355781
gdb_127273,Cn1cc(c(=O)nn1)O,3.36699,1.43544,1.01286,6.0773,70.97,-0.2362,-0.0593,0.1769,1093.54,0.101499,-470.002954,-469.995375,-469.994431,-470.035195,27.992,-1401.70450384,-1409.390861581,-1417.0947895741,-1304.928183333
gdb_65445,CC1(CN1CC=O)C#N,3.81431,0.81984,0.76388,3.0894,75.23,-0.2628,-0.0393,0.2236,1477.7861,0.132983,-417.993044,-417.983514,-417.98257,-418.028313,33.344,-1680.423293843,-1689.5522947751,-1699.035210783,-1566.0547585211
gdb_53074,CC#CC1=CCC(C)C1,4.97117,0.70401,0.63365,0.264,100.16,-0.211,-0.0052,0.2059,1832.101,0.181771,-349.962787,-349.952817,-349.951873,-349.999885,35.739,-2094.978329567,-2107.3873200421,-2119.24222007,-1955.8878221721
gdb_46102,N=C1CCC(CC#C)O1,3.06075,1.11783,0.89639,3.0787,78.8,-0.2554,0.0271,0.2824,1302.3509,0.147559,-401.94175,-401.933091,-401.932147,-401.975727,32.321,-1796.8400185411,-1807.4047600651,-1817.480672078,-1675.283367624
gdb_118421,CCC(CCO)C(N)=O,1.60915,1.14815,0.77788,3.2483,78.92,-0.2457,0.0312,0.2769,1559.7358,0.192072,-441.522289,-441.510672,-441.509727,-441.560739,40.118,-2023.7723733011,-2036.03452667,-2048.481795194,-1878.0246229251
gdb_66053,OC1(COC1C#C)C#N,2.75819,1.27985,1.12396,2.3694,69.06,-0.2761,-0.0169,0.2593,1098.316,0.097953,-436.622749,-436.613843,-436.612898,-436.65724,31.556,-1460.6734070971,-1467.528315413,-1475.231615897,-1365.925195678
gdb_41341,C1CC23COC(CC12)O3,3.0811,1.85943,1.53406,1.7649,73.53,-0.248,0.0787,0.3267,921.2157,0.162517,-423.017361,-423.010813,-423.009869,-423.047921,27.765,-1856.2149201211,-1868.992885888,-1879.661793906,-1725.880673312
gdb_128455,COC(=O)n1cncn1,4.79901,1.13809,0.92531,2.4025,65.28,-0.2831,-0.0441,0.2391,1188.594,0.102361,-470.054543,-470.046715,-470.045771,-470.087824,26.815,-1434.0770656411,-1441.607173641,-1449.311101634,-1337.953354494
gdb_15200,OCCOCC1CN1,3.43424,1.3148,1.07581,2.6085,67.92,-0.2431,0.0575,0.3006,1133.9031,0.165613,-402.149355,-402.140565,-402.139621,-402.18351,31.382,-1693.9436027571,-1705.313438328,-1715.982973855,-1567.998781403
gdb_20026,COC1CC1C1CC1,3.28421,1.44482,1.11873,1.038,76.18,-0.2297,0.0854,0.3151,1123.1869,0.176302,-348.961589,-348.953004,-348.952059,-348.995028,31.774,-1861.39877197,-1873.787054648,-1885.048958671,-1728.883303877
gdb_127676,CN1N=CN=C1OC=N,3.57129,1.1869,0.89588,0.2714,70.81,-0.2478,-0.0071,0.2407,1229.2589,0.113931,-450.147374,-450.138992,-450.138048,-450.181685,28.518,-1480.058415125,-1488.129435883,-1496.426359881,-1377.843474115
gdb_72540,CC12CCC(CO1)OC2,2.55011,1.66611,1.64531,1.1054,76.97,-0.2387,0.0758,0.3145,988.7768,0.184738,-424.243558,-424.235635,-424.234691,-424.275678,31.749,-1997.8129534801,-2011.5051998601,-2023.360099888,-1855.0866589391
gdb_30233,OC1CN2C1=CNC2=O,3.71735,1.30984,1.01981,4.8623,68.76,-0.1919,0.0219,0.2138,1103.1314,0.113979,-453.953143,-453.945299,-453.944355,-453.98608,28.856,-1519.0518243851,-1527.461072494,-1535.757996492,-1416.3348761751
gdb_114348,OCC1CC2C(O)C2C1,3.14101,1.04303,1.02639,0.673,77.59,-0.2467,0.0718,0.3185,1281.3326,0.183552,-424.212525,-424.203631,-424.202687,-424.24644,34.203,-1978.3394666831,-1991.422401824,-2003.2773018521,-1836.7395507971
gdb_78809,CC1C2C3C2C1(O)C3O,2.40597,1.70755,1.43017,1.7399,74.14,-0.2485,0.0708,0.3193,1008.0806,0.158904,-422.97504,-422.966935,-422.965991,-423.007025,32.806,-1829.658111732,-1841.4590459861,-1852.127954004,-1700.2180652481
gdb_101034,CCC1(CO1)C(C)OC,2.49454,1.03407,0.98182,1.4933,82.05,-0.253,0.0848,0.3377,1416.7851,0.202553,-425.402088,-425.391186,-425.390241,-425.438445,39.226,-2096.9493353361,-2110.549337893,-2123.5896024221,-1943.510834656
gdb_128712,Cn1c(noc1=O)OC,3.3693,1.33863,0.96978,5.4704,63.77,-0.2428,0.0238,0.2666,1154.7703,0.112054,-491.10036,-491.091645,-491.090701,-491.134339,29.871,-1474.7559640751,-1482.618024336,-1490.914948334,-1372.436856571
gdb_80563,CC1C2CC(C)OC12C,2.23787,1.47981,1.22522,1.1877,85.79,-0.2281,0.081,0.3091,1199.055,0.204878,-388.299061,-388.289486,-388.288542,-388.332914,36.84,-2168.9748183561,-2183.4081528651,-2196.449044903,-2014.2210588121
gdb_29952,Cn1cnc(cc1=O)O,3.39982,1.38985,0.99263,3.8334,71.54,-0.2307,-0.0341,0.1966,1118.9957,0.11458,-454.028651,-454.020941,-454.019997,-454.060998,28.76,-1566.433773957,-1574.927108272,-1583.22403227,-1463.346595437
gdb_228,CCC(C)(C)C,4.2679,2.47516,2.46634,0.0414,66.63,-0.3031,0.0748,0.378,704.4105,0.187572,-236.917458,-236.909222,-236.908277,-236.948672,30.906,-1777.735507036,-1790.342162846,-1801.605321887,-1648.963130128
gdb_69189,CC12NC1C(=O)C2C#C,1.99622,1.74454,1.14293,4.1853,76.78,-0.2332,-0.0242,0.2089,1099.796,0.121938,-400.684671,-400.676106,-400.675162,-400.717844,32.14,-1635.863252244,-1644.7098741261,-1653.599794129,-1527.173045863
gdb_21620,NC1=NC(=O)N=NO1,2.33213,1.32128,0.87804,3.7752,49.41,-0.2783,-0.0114,0.2669,1178.1274,0.055868,-446.88987,-446.879535,-446.878591,-446.930971,28.99,-1086.329775602,-1088.731252545,-1094.063824027,-1023.988638979
gdb_52091,O=CCCC12CN(C1)C2,5.05112,0.7201,0.71324,1.6654,81.23,-0.2334,-0.0247,0.2088,1610.9125,0.170649,-403.077243,-403.068566,-403.067622,-403.112083,31.818,-1881.5204755641,-1893.8510274141,-1905.112931437,-1747.1344031421
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_23149,C[NH2+]CC(=N[O-])C1CN1,3.43312,0.88107,0.7513,5.3123,81.84,-0.2014,-0.0171,0.1843,1554.3947,0.171746,-436.369881,-436.36036,-436.359416,-436.40481,34.339,-1767.6024917041,-1779.4021709401,-1790.6640749631,-1632.656053745
gdb_111556,COC1C2OC3C2C13O,2.70319,1.59675,1.21195,0.9577,67.51,-0.2206,0.07,0.2906,1048.3191,0.134251,-458.868474,-458.860345,-458.859401,-458.901424,30.635,-1626.4537547891,-1636.46189583,-1645.944811838,-1510.7341925901
gdb_23603,ON=C1CCC1C1CC1,2.84814,1.06886,0.81637,0.763,83.81,-0.2393,0.0088,0.2481,1420.5021,0.170157,-403.082544,-403.073451,-403.072507,-403.11714,33.995,-1884.846900773,-1896.916408879,-1908.1783129019,-1750.307716155
gdb_93276,CC1COC(=O)C1(C)O,2.27529,1.6558,1.2227,3.4169,70.5,-0.2669,0.0054,0.2723,1084.0019,0.158317,-460.216757,-460.207668,-460.206723,-460.250034,34.387,-1844.661851922,-1855.8446898111,-1866.5129703201,-1715.7765233941
gdb_8620,C(=O)C(C#N)(C#N)O,2.26138,2.15261,1.45919,2.7843,53.13,-0.3312,-0.1027,0.2285,841.6035,0.057714,-413.459907,-413.452146,-413.451201,-413.492298,26.332,-1114.075086037,-1118.0930261641,-1123.4249701371,-1046.884559862
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_113899,CCN1CC1CC(C)=O,2.84296,0.91775,0.7987,3.448,83.81,-0.2215,-0.0133,0.2082,1559.0595,0.191057,-404.341563,-404.330929,-404.329985,-404.379111,37.631,-2047.04103453,-2059.9206567551,-2072.368552788,-1900.9832947081
gdb_40620,C1CN1C1C2OC1C=C2,4.3348,1.27029,1.24021,1.5912,76.81,-0.2273,0.0012,0.2285,1061.3742,0.148601,-401.855172,-401.848076,-401.847132,-401.8867,28.706,-1742.511544339,-1754.05708243,-1764.132994443,-1619.418123881
gdb_113217,CCC1CC1(O)C1CC1,3.47177,0.91724,0.82583,1.3111,86.54,-0.2418,0.0828,0.3246,1521.6541,0.204306,-388.266358,-388.25632,-388.255376,-388.301421,38.123,-2148.4533915291,-2162.5961893711,-2175.637081409,-1994.4589178751
gdb_8344,N#CCC12CC(C1)O2,5.00528,1.44207,1.35957,4.7947,65.38,-0.2519,0.0282,0.2801,919.3197,0.118868,-362.608058,-362.601123,-362.600179,-362.639635,25.987,-1491.6359561751,-1500.616237474,-1508.913788981,-1391.071363835
gdb_60766,CN(C=N)C(=O)OC=N,4.45218,0.89966,0.75196,1.0637,73.52,-0.262,-0.0252,0.2368,1439.803,0.123651,-471.246177,-471.236704,-471.23576,-471.281428,32.146,-1553.986505433,-1562.261466616,-1571.151386619,-1445.728025244
gdb_80033,C#CC1C2C=CC1N2C,4.15841,1.26778,1.1918,0.9451,82.73,-0.2184,-0.0037,0.2147,1091.3816,0.147162,-364.718834,-364.710953,-364.710009,-364.750728,31.638,-1793.6340750601,-1804.6876460951,-1814.763558108,-1671.0263465681
gdb_43557,N=C1OC(C#C)C1C#N,2.19941,1.63904,1.06303,3.9713,70.11,-0.2918,-0.014,0.2777,1079.6753,0.088002,-415.570912,-415.56279,-415.561846,-415.604191,29.156,-1416.2169044831,-1422.675227111,-1429.786159099,-1327.341549795
gdb_61263,CN(CC#C)C1COC1,4.87517,0.79039,0.76823,1.4908,81.41,-0.2198,0.036,0.2558,1519.2793,0.168944,-403.062798,-403.053025,-403.052081,-403.098478,35.119,-1872.456108059,-1884.0989100451,-1895.360814068,-1738.597143197
gdb_897,OC1=COC(=N)N1,7.18299,2.22298,1.69761,4.0805,49.23,-0.1871,0.0426,0.2297,665.4617,0.078724,-376.585,-376.578618,-376.577674,-376.615192,23.206,-1096.077500408,-1101.848700681,-1107.774895677,-1023.263238575
gdb_27992,Cc1cc(n(c1)C=O)O,3.82206,1.20122,0.91917,2.7631,76.38,-0.2011,-0.039,0.162,1221.6852,0.124363,-437.951645,-437.943487,-437.942543,-437.984269,30.639,-1666.715987247,-1675.817377783,-1684.707297786,-1557.425254753
gdb_118344,CCOC(C=O)C(C)C,2.03206,1.09585,0.75542,1.9568,83.89,-0.2419,-0.0294,0.2125,1585.9492,0.201378,-425.43829,-425.426833,-425.425889,-425.475782,40.114,-2119.6664161541,-2132.918151216,-2145.959043254,-1966.9401381891
gdb_122269,CCCCC1(CO1)C=O,2.67376,0.85185,0.72072,2.103,80.33,-0.2573,-0.0368,0.2206,1653.7469,0.179562,-424.223961,-424.213703,-424.212758,-424.260219,36.322,-1985.515659607,-1997.7426724721,-2009.5969449911,-1845.3859973081
gdb_54603,[O-]C(=O)C12C[NH2+]C1CN2,2.73582,1.57983,1.21839,5.4978,67.92,-0.2324,0.0079,0.2403,1030.2248,0.137753,-455.11645,-455.108727,-455.107783,-455.148892,29.64,-1621.185816734,-1631.4480989201,-1640.931014928,-1504.787289797
gdb_23135,COC1OCCC1=NO,2.68956,1.23631,0.93262,0.5926,72.12,-0.2516,-0.0018,0.2498,1268.3025,0.146613,-476.177607,-476.168512,-476.167568,-476.211993,32.671,-1671.4907032281,-1681.78059581,-1691.856507823,-1549.6786561481
gdb_110984,COC1C2OC1(C)C2C,2.3819,1.31089,1.12506,2.4919,80.04,-0.2289,0.0874,0.3162,1240.8368,0.179518,-424.152608,-424.142842,-424.141898,-424.187147,35.947,-1940.74100993,-1953.276757223,-1965.131657251,-1799.53265966
gdb_20314,C#CCc1cnno1,6.63815,1.31449,1.10462,3.7361,60.99,-0.2747,-0.0413,0.2334,976.9591,0.082517,-377.464262,-377.457256,-377.456311,-377.49617,24.957,-1253.1411205811,-1259.410563,-1265.9284989831,-1172.5325694591
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_65895,CC1(COC1)C#CC=O,3.87265,0.73258,0.69648,2.7549,81.14,-0.2646,-0.065,0.1997,1621.5181,0.13349,-421.780443,-421.770895,-421.769951,-421.817061,32.525,-1707.8893627731,-1717.007696052,-1726.49061206,-1594.7275272581
gdb_93263,CC1(C)C(O)COC1=O,1.98108,1.7689,1.40056,4.9251,70.68,-0.2604,0.0171,0.2774,1044.8438,0.158257,-460.211893,-460.202731,-460.201787,-460.245297,34.401,-1841.6096481461,-1852.7466778781,-1863.4155858961,-1712.804013261
gdb_95334,CC1OCC2OCC2=C1,3.44273,1.32557,1.08099,1.8294,78.25,-0.2406,0.007,0.2476,1147.2395,0.160148,-422.997883,-422.990013,-422.989069,-423.030152,30.699,-1843.9922998191,-1855.940698688,-1866.609606706,-1714.730465891
gdb_27535,Cc1nc(co1)C2CC2,5.08263,0.96117,0.85966,0.9506,79.19,-0.2234,0.0127,0.2361,1373.8678,0.148165,-401.979773,-401.971368,-401.970424,-402.013914,30.774,-1820.699793248,-1831.423922058,-1841.499834071,-1699.246053807
gdb_78702,OC1C2C3C1C2C31CC1,5.22474,1.08421,1.07335,1.4481,80.36,-0.2478,0.0705,0.3183,1180.4816,0.159456,-385.788199,-385.780758,-385.779814,-385.819754,30.524,-1849.0895554261,-1861.307783165,-1871.976691183,-1719.6357037441
gdb_16136,O=CC12CC1OC=N2,4.85573,1.79943,1.54889,2.227,58.4,-0.2535,-0.0343,0.2192,789.3759,0.095746,-398.601837,-398.595476,-398.594531,-398.632415,23.694,-1351.398989837,-1358.9617283051,-1366.072660293,-1263.322454106
gdb_100569,CCC(C)C(=O)CC#C,2.35328,0.99558,0.84569,2.1465,84.56,-0.2404,-0.0192,0.2212,1486.8651,0.178484,-387.083,-387.071954,-387.07101,-387.120477,39.06,-2033.7372162211,-2045.4703795031,-2057.325279531,-1894.6285110651
gdb_82849,OC1C2CC3CC1C2C3,2.91253,1.68718,1.66968,1.2612,80.11,-0.2518,0.0729,0.3246,947.3876,0.187166,-387.105797,-387.098989,-387.098045,-387.136467,29.527,-2048.042538894,-2062.4350853181,-2074.289985346,-1904.662379975
gdb_11128,OCC1CC(C1)C=O,6.10596,0.94093,0.89494,3.1956,69.47,-0.2454,-0.0218,0.2236,1277.6353,0.152567,-384.931331,-384.922736,-384.921792,-384.965227,30.522,-1706.0783717991,-1716.68264639,-1726.759185912,-1586.9646134191
gdb_93455,CC1OCC(=N)NC1=O,2.89486,1.42745,0.99777,0.7251,72.54,-0.2584,-0.0207,0.2377,1156.7631,0.137022,-455.194078,-455.185829,-455.184885,-455.227198,30.891,-1669.898085386,-1679.830297838,-1689.313213846,-1553.925009551
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_53518,CC#CCC(C)OC=N,1.92407,1.06428,0.71756,3.4941,86.01,-0.2443,0.0314,0.2756,1613.1193,0.167592,-403.130718,-403.119581,-403.118637,-403.169986,37.639,-1915.0765193391,-1925.8633990491,-1937.125303072,-1783.4690567691
gdb_69248,CC12OC1C(=O)NC=C2,2.939,1.58194,1.17194,3.6219,71.74,-0.2276,-0.0209,0.2067,1041.1177,0.125,-437.91951,-437.911865,-437.910921,-437.951422,29.672,-1646.5509855321,-1655.974288185,-1664.864208188,-1536.8134666301
gdb_85511,CN1CC(=O)CC1C=O,2.03361,1.5678,1.06117,3.7544,72.02,-0.225,-0.0364,0.1886,1162.317,0.145912,-439.10392,-439.095004,-439.094059,-439.138595,32.105,-1761.9273003081,-1772.33014451,-1782.405429014,-1640.552627001
gdb_113037,OCC1NC(C=C1)C#N,4.0675,0.99517,0.93388,1.6039,74.45,-0.2544,-0.0118,0.2425,1263.6656,0.137302,-418.011029,-418.002657,-418.001713,-418.044559,30.946,-1691.709043208,-1701.564699562,-1711.04761557,-1576.249269735
gdb_10164,CCOC(C=O)C=O,3.20687,1.28176,0.97349,2.3498,63.5,-0.2496,-0.0528,0.1968,1179.7403,0.125954,-420.87972,-420.870506,-420.869562,-420.914554,30.767,-1537.3587719511,-1545.796885474,-1554.687432986,-1431.948555113
gdb_89084,CC1CN1CCCC#N,5.52007,0.56921,0.53989,4.9628,85.02,-0.235,0.0382,0.2732,2024.3888,0.181579,-383.260137,-383.250022,-383.249078,-383.296444,35.85,-1984.017168115,-1996.3339147671,-2008.188814795,-1843.814087263
gdb_32991,CCCc1ccncn1,4.72866,0.8765,0.78663,2.37,84.3,-0.2474,-0.0354,0.212,1489.9609,0.161401,-382.137226,-382.128749,-382.127805,-382.171525,30.846,-1907.23202933,-1918.7995302361,-1929.468438254,-1779.139872178
gdb_49028,O=CC12OCC1N1CC21,2.79552,1.71815,1.33429,2.441,68.49,-0.2415,-0.0491,0.1924,961.8885,0.123825,-437.803141,-437.795892,-437.794948,-437.83494,27.895,-1573.5283907111,-1583.200186928,-1592.090106931,-1463.719963292
gdb_126130,CCC(=O)c1nnon1,4.67594,1.00654,0.83671,2.8051,64.62,-0.2839,-0.0984,0.1855,1300.6312,0.098535,-469.964252,-469.955896,-469.954951,-469.998557,28.6,-1377.418650522,-1384.61743377,-1392.320734254,-1281.9375085911
gdb_13146,COCC1OCC1C,3.73583,1.28457,1.05,1.4122,71.41,-0.244,0.0702,0.3142,1177.7523,0.175783,-386.109533,-386.100336,-386.099392,-386.144426,32.076,-1817.559110703,-1829.562730364,-1840.825261896,-1685.700017024
gdb_5235,CCOc1ncco1,7.4902,1.20372,1.05068,0.4631,63.39,-0.2204,0.0255,0.2458,1097.806,0.119519,-399.831195,-399.823807,-399.822863,-399.8636,26.234,-1494.980579145,-1503.675971358,-1511.973522865,-1394.679540585
gdb_59837,CC(O)CC#CC1CO1,5.62523,0.54603,0.52637,2.8196,83.41,-0.2449,0.0295,0.2744,2106.6313,0.156186,-422.971038,-422.960725,-422.959781,-423.008498,35.969,-1827.1468207141,-1837.5622150961,-1848.231123114,-1701.142386005
gdb_113124,CCC1OC1(C#N)C#N,2.49866,1.18954,0.89837,4.5547,72.28,-0.3263,-0.0498,0.2765,1286.0157,0.110557,-416.802619,-416.793531,-416.792587,-416.836986,31.719,-1561.2725124321,-1568.901766854,-1577.198690852,-1459.7089257641
gdb_109030,OCC1=CC2CC2C1=O,2.83683,1.36248,0.9965,2.169,75.38,-0.2367,-0.0448,0.1919,1173.7621,0.136224,-421.840337,-421.832176,-421.831232,-421.873419,30.549,-1745.473386819,-1755.462075081,-1764.944991089,-1630.0926794801
gdb_46150,O=C1CCC(OC1)C#N,4.39109,1.01786,0.86739,3.15,69.84,-0.2542,-0.0409,0.2133,1260.5331,0.124551,-437.913391,-437.90534,-437.904395,-437.946459,29.584,-1642.7112579611,-1651.87979196,-1660.769084454,-1533.6991394631
gdb_28421,Cc1cc(ncc1N)O,3.10504,1.34733,0.9463,2.5997,80.34,-0.1951,-0.0112,0.184,1198.5119,0.137726,-418.084555,-418.076324,-418.07538,-418.1169,32.034,-1737.8472699421,-1747.791405065,-1757.274321073,-1621.643898304
gdb_11206,N=C1NC(CO1)C=O,3.58282,1.8079,1.43294,4.5172,59.45,-0.2394,-0.0469,0.1926,860.991,0.108115,-415.881901,-415.8748,-415.873856,-415.913798,25.479,-1378.194879155,-1386.181186198,-1393.8857417,-1283.95243999
gdb_88317,CC1CC1C(=O)OC=N,4.10556,0.83961,0.80468,1.6971,77.89,-0.2722,-0.0234,0.2488,1484.8939,0.146423,-439.113364,-439.104068,-439.103124,-439.148295,33.098,-1767.8534953041,-1778.017886086,-1788.093798099,-1646.6394643011
gdb_97981,CN=COCC#CCO,2.61003,0.63442,0.5329,3.2847,81.86,-0.2493,0.0146,0.2639,2050.4206,0.144077,-439.030679,-439.019818,-439.018874,-439.069193,35.912,-1715.9679136391,-1725.150252836,-1735.226164849,-1597.002247383
gdb_129012,c1c2c([nH]nn2)ncn1,4.23474,1.75037,1.23847,1.8741,67.3,-0.2691,-0.077,0.1921,885.3946,0.08269,-427.883929,-427.878344,-427.8774,-427.913876,21.817,-1303.158607953,-1310.319113152,-1316.837049135,-1218.209577078
gdb_99858,CC(O)C(O)(CO)C#N,2.09676,1.29805,1.19278,1.4973,67.73,-0.2846,0.0106,0.2952,1168.6649,0.144775,-476.227807,-476.21757,-476.216626,-476.262659,37.301,-1702.9916550281,-1712.564932332,-1722.640844345,-1581.472027142
gdb_34501,C1CC12COC(=N2)C#N,4.54574,1.0773,0.94137,5.1033,75.86,-0.2546,-0.0566,0.198,1208.2404,0.113311,-416.813814,-416.806173,-416.805229,-416.846468,28.218,-1568.297475687,-1576.834735632,-1585.13165963,-1465.658966102
gdb_6680,C(C=O)OCC(=O)N,5.79846,0.85401,0.79117,3.3685,58.95,-0.2536,-0.0429,0.2107,1361.1669,0.115868,-436.96045,-436.951347,-436.950403,-436.996123,30.411,-1439.413402177,-1447.031988946,-1455.329540453,-1340.907039357
gdb_40576,C1CN1C1C2C3CC1C23,3.76403,1.36135,1.31217,1.2358,81.61,-0.222,0.0968,0.3188,1055.6091,0.172917,-365.922412,-365.915201,-365.914257,-365.954143,29.461,-1921.038482348,-1934.2895899011,-1945.551493924,-1784.957508117
gdb_1215,C#CCNC(=O)N,6.40513,1.40078,1.31774,3.4698,56.57,-0.2542,0.0348,0.289,901.0117,0.101219,-340.637067,-340.629366,-340.628422,-340.669486,27.326,-1265.08324436,-1271.804493259,-1278.916680265,-1180.55150697
gdb_37602,C1C2OC3OC2C2C3N12,2.96023,2.41365,2.0565,1.1258,64.31,-0.233,0.0687,0.3017,748.076,0.129021,-437.856509,-437.851355,-437.850411,-437.885763,22.936,-1607.0172910231,-1618.003718595,-1626.893638598,-1495.611853199
gdb_94361,OC1CCC11OC1C=O,2.99981,1.16609,1.00041,3.0513,70.57,-0.2601,-0.0425,0.2175,1206.8638,0.133789,-458.934396,-458.925835,-458.924891,-458.967879,31.713,-1667.8204030871,-1677.55746024,-1687.040376248,-1552.435303185
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_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_13214,CCC(O)C1CCO1,4.77016,1.17745,1.13212,1.597,71.22,-0.2524,0.0718,0.3242,1156.1208,0.176641,-386.126949,-386.118164,-386.11722,-386.160565,32.083,-1828.4878074471,-1840.749960816,-1852.012492348,-1695.827384775
gdb_96456,CC1OCCCN2CC12,2.10128,1.85752,1.26363,1.6508,81.67,-0.2223,0.0813,0.3036,1096.2025,0.196298,-404.316597,-404.308386,-404.307442,-404.348703,33.322,-2031.3746448361,-2045.774721368,-2058.222617401,-1881.902001036
gdb_20265,C1C2C3C4OC2C1C34,4.0481,2.79321,2.51445,1.3514,65.13,-0.2371,0.0981,0.3352,638.9521,0.134798,-346.580471,-346.575667,-346.574723,-346.609016,21.501,-1622.929036736,-1634.1357199671,-1643.026267479,-1514.084463141
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_81494,CC1C2CC1C2(C)C#C,3.48008,1.23797,1.0355,0.7491,90.16,-0.2495,0.0508,0.3002,1229.0796,0.181137,-349.869778,-349.860701,-349.859757,-349.902841,35.878,-2036.614344986,-2049.5837009981,-2061.438601026,-1894.9918387761
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_133541,C#CC1(CC1)C(F)(F)F,2.20258,1.60692,1.2159,2.1196,60.6,-0.2622,0.033,0.2951,1019.3571,0.095645,-531.013604,-531.005232,-531.004287,-531.046915,31.146,-1427.844646253,-1435.034644375,-1442.737944859,-1332.669728714
gdb_84788,CC1N=COC11COC1,2.77914,1.54046,1.20323,0.2975,71.22,-0.254,0.0153,0.2694,1059.5363,0.148265,-439.07775,-439.069743,-439.068798,-439.111146,29.804,-1745.505389778,-1756.478639661,-1766.553924165,-1623.32813246
gdb_74801,CC1=CC2CC2(C)C1=O,2.68839,1.58915,1.14592,3.0393,82.44,-0.2336,-0.044,0.1896,1120.4822,0.158672,-385.927445,-385.918643,-385.917699,-385.960684,33.122,-1936.46767364,-1947.8318616301,-1958.500769648,-1808.0705471141
gdb_111029,COC1C2CC1(N2)C#N,2.08303,1.68513,1.10773,3.7657,74.83,-0.2602,0.0045,0.2647,1114.9743,0.136322,-417.936414,-417.928183,-417.927239,-417.969618,30.358,-1644.8874591731,-1654.8315942961,-1664.314510304,-1529.2231177661
gdb_85018,CC1NC(=O)C(C)C1=O,2.27136,1.60782,1.03814,2.5025,72.75,-0.2442,-0.0351,0.2091,1159.4311,0.146732,-439.160743,-439.15155,-439.150606,-439.195191,33.291,-1797.5842442151,-1807.813268424,-1817.889180437,-1676.067126365
gdb_123393,C#CCOc1nc[nH]n1,7.68932,0.81641,0.74144,3.2876,69.84,-0.2414,0.0077,0.2491,1426.9513,0.101495,-432.841723,-432.833755,-432.832811,-432.87513,28.49,-1437.206453024,-1444.649337273,-1452.353265266,-1341.417831683
gdb_10099,CCC(NC=O)C#C,2.42792,1.61224,1.08424,3.3022,71.97,-0.2538,0.0195,0.2733,1107.0173,0.139961,-363.857497,-363.84816,-363.847216,-363.892396,32.651,-1647.818553712,-1657.0686638811,-1666.552207398,-1535.967584498
gdb_86961,OC1CC(NC=O)C=C1,3.52737,1.01626,0.9381,4.4593,75.77,-0.2437,-0.0073,0.2364,1282.431,0.148557,-439.116656,-439.108037,-439.107093,-439.150884,31.844,-1769.919254932,-1780.5084693071,-1790.5843813201,-1648.2640851021
gdb_94805,CC1CCC2(CO2)C1C,2.77287,1.31711,1.07342,1.7984,84.71,-0.2546,0.0705,0.3251,1237.9628,0.205956,-388.294299,-388.285102,-388.284158,-388.328366,35.868,-2165.9866204981,-2180.6571534091,-2193.698045447,-2011.3671478801
gdb_79811,CC12CCC3C(C1O)N23,2.09048,1.93684,1.66715,1.617,76.71,-0.2391,0.0552,0.2943,972.2918,0.172351,-403.126103,-403.118097,-403.117153,-403.158004,32.106,-1912.1805653041,-1924.9321756931,-1936.194079716,-1775.9502439311
gdb_13820,CCN1CC1C(C)O,4.07649,1.17652,1.07391,1.602,75.92,-0.2171,0.0717,0.2888,1215.0337,0.187196,-366.231761,-366.2223,-366.221356,-366.26588,34.876,-1881.98734226,-1894.7138522891,-1906.569379826,-1742.904992482
gdb_51192,O=CCC12CC3C1N3C2,4.30325,1.06936,1.01507,1.2737,75.28,-0.2423,-0.0295,0.2128,1192.2767,0.147391,-401.885271,-401.877478,-401.876533,-401.918673,29.414,-1761.3989377301,-1772.507102048,-1782.582386552,-1639.4814691381
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_9610,CCC1(C)NC1C#C,3.11934,1.46312,1.1894,1.7512,78.83,-0.2405,0.0385,0.2791,1091.9856,0.163326,-327.876495,-327.86733,-327.866386,-327.909958,34.102,-1796.073202543,-1807.208977257,-1817.878512784,-1670.2061923051
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_17950,OC12C3CC1OCC23,3.26602,2.28245,2.0907,1.1459,62.98,-0.227,0.0735,0.3006,739.3998,0.132058,-383.701023,-383.694711,-383.693767,-383.731043,25.603,-1561.9006489411,-1572.160421091,-1581.050968603,-1453.7256274491
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_39533,C1C=CC23C=CCN2C13,4.01065,1.53929,1.28706,1.275,82.43,-0.2048,0.0072,0.212,1000.8555,0.150028,-364.800245,-364.793611,-364.792667,-364.830798,28.012,-1844.7202102591,-1856.5562850171,-1866.63219703,-1721.2709921981
gdb_49843,N=C1OC(C=O)C1C=O,2.23668,1.65809,1.1329,3.791,64.86,-0.2618,-0.053,0.2087,1048.5723,0.098486,-473.823189,-473.814917,-473.813972,-473.857044,28.708,-1449.7754582941,-1457.027579807,-1464.730880291,-1354.372127479
gdb_14361,C1N2CC11CC=CC21,4.34504,2.22735,1.92679,2.1537,73.18,-0.2167,0.004,0.2207,747.8848,0.145117,-326.623791,-326.618098,-326.617154,-326.653107,24.416,-1637.841788121,-1649.379168595,-1658.862712112,-1522.743459832
gdb_96275,CC1CCCOC(=N)C1,1.98465,1.73447,1.09718,3.2133,82.94,-0.2509,0.0324,0.2834,1190.9744,0.196646,-404.372885,-404.364096,-404.363152,-404.406747,34.061,-2066.6958714281,-2080.7332477581,-2093.181143791,-1918.3251334321
gdb_24118,C(C1CN1)C1=CN=CN1,5.14083,0.95487,0.83377,3.4613,77.91,-0.2168,0.0305,0.2473,1351.8873,0.151165,-398.138367,-398.13057,-398.129626,-398.171432,29.345,-1759.3438457551,-1770.448872528,-1780.524784541,-1636.854716464
gdb_40245,C1NC11CCCC2NC12,2.69327,1.58835,1.2171,2.16,82.25,-0.2325,0.0664,0.2989,1094.7001,0.186443,-383.236847,-383.229205,-383.22826,-383.268726,31.337,-1969.402483505,-1983.271059914,-1995.125332433,-1826.4207928011
gdb_113453,CCC1CC11CC2NC12,3.81556,0.95595,0.92981,1.5038,87.35,-0.2214,0.0847,0.3061,1402.3257,0.194372,-367.153329,-367.144466,-367.143522,-367.187047,34.427,-2065.598358187,-2079.5899263601,-2092.037822393,-1917.3932825671
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_6075,NC(=[NH2+])OCC([O-])=O,5.20795,1.04309,0.874,16.1685,60.02,-0.1702,-0.0313,0.1389,1216.6476,0.104005,-452.987506,-452.978057,-452.977113,-453.023537,31.711,-1307.787114337,-1314.299402739,-1322.003958241,-1215.882773706
gdb_129904,c1c(n2c(n1)ocn2)N,3.45892,1.78601,1.18535,3.2569,64.71,-0.2267,-0.0216,0.2051,940.0788,0.09252,-448.928938,-448.922263,-448.921318,-448.960111,25.129,-1343.330479115,-1350.695552248,-1357.805856727,-1252.517376635
gdb_63615,CC1(O)CC1C(=O)C#N,2.96425,1.04338,0.94944,3.9046,74.51,-0.2731,-0.0825,0.1906,1264.684,0.121686,-437.896014,-437.88684,-437.885896,-437.930151,33.409,-1631.8070340681,-1640.27087546,-1649.160795463,-1523.4657226911
gdb_4876,CCC1=CNC(=N)O1,4.69364,1.41678,1.15969,3.4645,69.27,-0.1874,0.0338,0.2211,1035.8209,0.130856,-379.955582,-379.947544,-379.9466,-379.988395,29.077,-1560.763602633,-1569.93966674,-1578.830214252,-1453.9810236121
gdb_81993,CC1C2CN2C1(C)C#N,2.37346,1.46507,1.31419,4.9891,79.13,-0.2537,0.0232,0.277,1090.4343,0.15858,-382.041055,-382.032159,-382.031215,-382.074134,33.75,-1846.883861291,-1858.188435926,-1868.857343944,-1718.0261431591
gdb_46318,N=C1OCC11CCOC1,3.16323,1.274,1.17374,1.7428,72.36,-0.2593,0.022,0.2813,1108.0757,0.149584,-439.084698,-439.076864,-439.07592,-439.117951,29.259,-1749.86532231,-1760.9471312501,-1771.023043263,-1627.5983312051
gdb_13449,CC1C(C)N1CCO,3.22531,1.26436,1.11536,3.214,75.81,-0.2275,0.0763,0.3038,1180.1036,0.187485,-366.231676,-366.22217,-366.221226,-366.266187,34.529,-1881.934003995,-1894.6322761191,-1906.487803656,-1743.0976377451
gdb_87165,CC1OC1(C)C1CCO1,2.79352,1.18538,1.06041,3.2071,78.41,-0.239,0.0761,0.315,1265.6386,0.180423,-424.195066,-424.185379,-424.184435,-424.229965,35.217,-1967.3837870521,-1979.969107556,-1991.824007584,-1826.4013400221
gdb_73402,CC12OCC3C1CCC23,2.59993,1.94793,1.49536,1.4651,81.02,-0.2256,0.0856,0.3112,976.8444,0.185309,-387.092572,-387.085285,-387.084341,-387.123703,30.5,-2039.7437323691,-2053.835701982,-2065.69060201,-1896.652855099
gdb_64541,OC1(C=O)C2C3OC3C12,4.38661,1.26818,1.141,3.8268,66.39,-0.2483,-0.0434,0.2049,1038.4161,0.110366,-457.672481,-457.66513,-457.664186,-457.704172,28.765,-1503.8090032661,-1512.528240821,-1520.825164819,-1400.670369008
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_120189,CCCC1C2CC1C2C,3.43241,0.84104,0.76398,0.1358,94.41,-0.2841,0.0943,0.3784,1661.5941,0.229314,-352.312241,-352.302558,-352.301614,-352.347177,37.113,-2313.578619825,-2329.7219163591,-2343.948800407,-2146.389514428
gdb_37342,N1C2C3OC3C1C1OC21,4.01659,1.70755,1.61789,2.5744,64.54,-0.2413,0.0673,0.3085,839.2889,0.127683,-437.822105,-437.816432,-437.815488,-437.851835,24.631,-1585.4284713871,-1596.089221788,-1604.979141791,-1474.321727847
gdb_90246,OC1CC23CC1C2CO3,2.80471,1.66582,1.44877,1.8216,75.17,-0.2378,0.0604,0.2982,972.8952,0.160612,-422.909283,-422.902132,-422.901188,-422.940461,30.01,-1788.3950024191,-1800.7945802591,-1811.463488277,-1658.4485561721
gdb_124755,CC(O)C1=C(N)ON=N1,2.62128,1.4936,0.98893,3.7658,68.72,-0.2238,-0.0158,0.208,1145.7794,0.123168,-471.188999,-471.180205,-471.179261,-471.222379,32.766,-1518.1067958311,-1526.807835625,-1535.697755628,-1408.674246303
gdb_63288,CC1(C)CC(=O)C1C#N,1.90399,1.65064,1.10829,5.3076,77.11,-0.2651,-0.0421,0.2229,1153.6111,0.145241,-401.979766,-401.970523,-401.969579,-402.013778,34.193,-1820.6954006851,-1830.8936769531,-1840.969588966,-1699.1607125831
gdb_71623,CC12CC3C1CCCC23,2.56296,1.57657,1.50813,0.251,89.14,-0.2749,0.0857,0.3606,1065.827,0.209032,-351.136966,-351.12923,-351.128286,-351.168594,32.314,-2203.934599764,-2219.5225508331,-2232.563442871,-2048.040656367
gdb_127424,Cc1c(c(n(n1)C)C)N,2.3256,1.57661,0.96006,1.5619,84.45,-0.1979,0.0361,0.234,1257.8878,0.170213,-399.361466,-399.350876,-399.349932,-399.397769,36.602,-1898.997856232,-1910.1273558561,-1921.389259879,-1765.169639311
gdb_112543,CCC1CC(C)(O)C1=O,2.98687,1.06415,0.9623,2.1401,79.36,-0.2432,-0.0267,0.2164,1352.5111,0.179502,-424.24403,-424.233691,-424.232747,-424.27934,37.66,-1998.1091377281,-2010.2853223641,-2022.1402223921,-1857.3845968971
gdb_1775,OC1CC1(O)C#N,5.07172,1.96291,1.78753,3.5753,51.68,-0.2695,0.0013,0.2708,707.2662,0.088676,-360.495618,-360.488659,-360.487714,-360.526204,25.401,-1188.593662314,-1194.891970147,-1201.410533639,-1109.6492650601
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_117889,CCCC(O)C#CCC,4.0078,0.52977,0.49029,1.7553,93.02,-0.2471,0.0414,0.2885,2362.637,0.202817,-388.274172,-388.262385,-388.261441,-388.314051,40.859,-2153.3567468551,-2166.4020314561,-2179.442923494,-2002.3843565451
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_111179,CCC1C2OC1C2C#N,2.80267,1.16802,0.94139,2.4795,76.74,-0.2647,0.0114,0.2761,1277.3505,0.147048,-401.893766,-401.885369,-401.884425,-401.927185,31.346,-1766.7296266851,-1777.4587755671,-1787.53468758,-1644.822825746
gdb_7366,CCCC(O)C(C)=O,3.65979,1.05946,0.88578,2.8015,72.47,-0.2637,-0.0252,0.2386,1351.3241,0.174072,-386.171632,-386.161702,-386.160757,-386.206916,35.006,-1856.526792094,-1868.070447658,-1879.332351681,-1724.913054434
gdb_32677,OCC1CC2=CN=CN12,3.36208,1.33243,1.01781,3.0624,74.74,-0.2209,0.0351,0.256,1139.6838,0.13828,-418.001445,-417.993677,-417.992733,-418.034407,28.877,-1685.6949969521,-1695.9296687421,-1705.41258475,-1569.8787983671
gdb_79177,OC1C2C3OC(C23)C1=O,2.73012,1.93836,1.47809,3.3269,63.75,-0.2381,-0.0352,0.2029,885.0147,0.113007,-457.724701,-457.717784,-457.71684,-457.75615,27.029,-1536.5775232461,-1545.569099707,-1553.866023705,-1433.28703181
gdb_120929,CCCC1CC2CC12O,3.2151,0.86734,0.79221,1.1272,85.94,-0.2423,0.0805,0.3228,1579.4031,0.204737,-388.265518,-388.255697,-388.254752,-388.300396,37.203,-2147.9262839691,-2162.2052512641,-2175.245515793,-1993.8157211501
gdb_9919,COCCC1(CC1)O,4.96878,0.90831,0.86528,1.9068,72.3,-0.2546,0.0697,0.3243,1400.881,0.174734,-386.11099,-386.101507,-386.100563,-386.145629,34.045,-1818.4733913161,-1830.297543403,-1841.560074935,-1686.4549103511
gdb_119717,COCC12CCC1C2O,3.09093,1.00585,0.90382,1.8978,80.02,-0.244,0.0759,0.3199,1400.5525,0.181571,-424.17909,-424.169602,-424.168658,-424.213805,35.0,-1957.358703268,-1970.068898063,-1981.923798091,-1816.2607945821
gdb_25850,c1cnc(cn1)C(=O)N,3.96109,1.29801,0.97764,3.6815,71.56,-0.2475,-0.0693,0.1782,1114.7582,0.103718,-432.951692,-432.944348,-432.943404,-432.983823,27.281,-1506.212990245,-1514.04744011,-1521.751368103,-1409.62366742
gdb_19104,O=C1C2C3C4C3N2C14,5.28874,2.19734,2.10079,3.2286,59.81,-0.2409,-0.0294,0.2115,660.0696,0.097162,-361.372166,-361.366986,-361.366042,-361.401318,21.039,-1343.954223061,-1352.258677167,-1359.370236664,-1255.238883168
gdb_119556,OCCC12CC1OC2=N,3.10793,1.04955,0.86503,1.9699,73.28,-0.2568,0.0169,0.2737,1331.2048,0.146978,-439.049139,-439.040352,-439.039408,-439.083259,32.416,-1727.5517297791,-1738.035522642,-1748.111434655,-1605.8287889771
gdb_6965,CC1(O)COCC1=O,2.65642,2.27369,1.66614,0.9175,60.32,-0.2522,-0.0382,0.2141,828.8784,0.129171,-420.894488,-420.886661,-420.885717,-420.926363,29.233,-1546.6258248631,-1555.934293369,-1564.824840881,-1439.358808894
gdb_27342,c1c(=O)c(coc1O)O,3.27227,1.37707,0.9692,6.0742,64.42,-0.2329,-0.0268,0.2061,1097.8135,0.0891,-493.740775,-493.733226,-493.732282,-493.77268,28.72,-1410.3308700631,-1417.148127839,-1424.2590598271,-1320.441460831
gdb_112685,COC1CC(O)C(=O)C1,3.45018,1.01115,0.82517,3.1028,72.33,-0.2521,-0.0307,0.2213,1384.498,0.157837,-460.180187,-460.171032,-460.170088,-460.214507,33.665,-1821.7138477921,-1832.855270087,-1843.524178105,-1693.4830111511
gdb_67256,OC12C3OC1C1(CC1)C23,3.10635,1.56145,1.29702,0.911,72.2,-0.2275,0.0671,0.2946,1003.7411,0.13546,-421.724501,-421.717235,-421.716291,-421.75588,29.606,-1672.785254295,-1683.3355631121,-1692.81847912,-1556.335899129
gdb_44810,O=C1NC2CC12C1CC1,2.7295,1.50572,1.19197,3.4086,76.52,-0.2418,0.009,0.2508,1083.7417,0.14842,-401.927733,-401.919843,-401.918899,-401.960576,30.5,-1788.044224888,-1799.091520833,-1809.167432846,-1665.775978765
gdb_55328,NC(=O)C1CNC1C#N,2.09301,1.61534,1.15615,5.24,69.31,-0.2522,-0.0016,0.2506,1081.147,0.125872,-434.082962,-434.074545,-434.073601,-434.116399,30.937,-1588.243476761,-1597.181714957,-1606.07163496,-1479.102718918
gdb_116928,OCCC#CC1CC1O,4.91988,0.55638,0.52501,2.5867,83.12,-0.2401,0.0396,0.2797,2076.239,0.15679,-422.974131,-422.963653,-422.962708,-423.011673,36.409,-1829.0877060511,-1839.3995614481,-1850.067841957,-1703.1347270801
gdb_4980,c1cc(c(nc1)O)N,3.38066,2.35115,1.3885,1.825,68.38,-0.1993,-0.006,0.1932,831.6933,0.110253,-378.793199,-378.786618,-378.785674,-378.823518,26.156,-1459.2094286,-1467.522667832,-1475.227223334,-1364.232803905
gdb_39449,C1OC2CCCC3NC123,2.36537,1.93133,1.30069,1.8831,77.8,-0.2419,0.0692,0.3111,1024.6073,0.173977,-403.117,-403.109664,-403.10872,-403.148551,29.847,-1906.4683508771,-1919.640392296,-1930.902296319,-1770.0184013541
gdb_43004,O=C1C2OC2CC1C#C,2.32424,1.70554,1.3197,3.054,70.71,-0.2423,-0.0404,0.202,994.1731,0.111693,-420.592737,-420.585016,-420.584072,-420.625231,29.161,-1590.4447783331,-1598.932465067,-1607.229389065,-1488.066057474
gdb_87186,CC1CC1(C)OC(N)=O,3.52093,0.97893,0.93118,2.2923,76.07,-0.2555,0.0578,0.3133,1365.4216,0.16858,-440.325891,-440.315744,-440.314799,-440.36083,37.418,-1900.8734806331,-1912.280966744,-1923.542243258,-1766.2935079301
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_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_98023,CC(C)C#CC(=O)OC,4.32625,0.60394,0.58587,2.2079,85.21,-0.2619,-0.029,0.2328,1999.3075,0.156326,-423.036579,-423.025769,-423.024825,-423.074526,36.648,-1868.2743880831,-1878.377910492,-1889.04681851,-1742.575550257
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_50792,C(=N)NC(=O)C#CC#N,7.62304,0.61011,0.56489,5.4536,81.26,-0.2744,-0.0978,0.1767,1781.2531,0.077076,-431.666184,-431.657379,-431.656435,-431.701013,29.392,-1327.396770587,-1332.537324315,-1339.055260298,-1245.871428816
gdb_59114,CC(O)C1C(C)OC1C,2.00715,1.46166,0.98923,2.5411,81.61,-0.2371,0.0664,0.3035,1300.07,0.203541,-425.417294,-425.406788,-425.405844,-425.452758,39.006,-2106.4912371901,-2120.339733311,-2133.380625349,-1952.4923709731
gdb_1006,C#Cc1ccco1,9.28384,2.00762,1.65067,0.9458,63.52,-0.2176,-0.0207,0.1969,695.0087,0.078838,-306.113519,-306.107793,-306.106849,-306.142861,21.464,-1234.445744944,-1240.6304736481,-1246.556668644,-1161.970337971
gdb_11500,C1CC1N=C(C#N)N,5.12328,1.09497,0.97128,4.9393,74.75,-0.2414,-0.0391,0.2023,1176.0215,0.118692,-358.839146,-358.830976,-358.830032,-358.872349,29.489,-1475.770646128,-1483.975326303,-1492.27287781,-1375.866193256
gdb_23736,Cc1cccnc1F,3.3207,2.27528,1.36148,2.9467,66.32,-0.2499,-0.0251,0.2248,847.1832,0.108319,-386.762025,-386.755372,-386.754428,-386.792938,24.858,-1491.691804476,-1499.9604905691,-1507.665046071,-1397.4832507971
gdb_75287,CC1=CCC2C3OC2C13,3.00683,1.62252,1.20437,2.0284,80.62,-0.2313,0.0156,0.2469,1061.1465,0.160611,-385.841832,-385.834628,-385.833684,-385.873148,29.493,-1882.7447456231,-1895.1116929951,-1905.780601013,-1753.1409192901
gdb_27517,c1c(=O)[nH]c(=O)oc1O,2.11443,1.88943,0.9978,2.8177,59.71,-0.2621,-0.0343,0.2278,1055.7916,0.078546,-509.860101,-509.852985,-509.85204,-509.891937,26.588,-1336.6048376531,-1342.804626573,-1349.321935047,-1253.0495042671
gdb_42972,O=C1C2OC2C=C1C#N,3.36256,1.41614,1.07164,5.4159,67.07,-0.2749,-0.1086,0.1663,1030.2239,0.07778,-435.490676,-435.483685,-435.482741,-435.522415,25.656,-1378.1390308541,-1384.418513417,-1390.9364494,-1295.0348764391
gdb_46498,N=C1CCC2(CC2)CO1,3.67149,1.21105,1.04231,3.2631,80.89,-0.2527,0.0237,0.2764,1195.4376,0.173042,-403.158904,-403.150847,-403.149903,-403.191569,31.698,-1932.763488013,-1945.4830954431,-1956.744999466,-1797.0125835161
gdb_59782,CC(C)C1CCOCC1,3.01012,1.03401,0.81858,1.3404,88.95,-0.2428,0.0834,0.3263,1492.1054,0.230067,-389.511622,-389.501965,-389.501021,-389.546037,37.428,-2302.0161389911,-2318.1751232501,-2332.402007298,-2134.2440777331
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_71373,CC12CC3C1C2(C)C3=O,2.58663,1.76692,1.25038,3.5859,79.88,-0.23,0.0148,0.2448,1048.4071,0.158217,-385.87527,-385.866753,-385.865809,-385.908014,32.65,-1903.7273915651,-1915.2704196201,-1925.939327638,-1775.0196480841
gdb_76496,CC1C(C)C11CC2CC12,2.80267,1.26451,1.11611,0.2406,90.14,-0.2331,0.0876,0.3207,1244.8244,0.205403,-351.11731,-351.108104,-351.10716,-351.150796,35.919,-2191.60028286,-2206.2657956991,-2219.306687737,-2036.8722511851
gdb_48782,O=CC12NC1CC1OC21,2.99723,1.51744,1.26523,3.368,69.94,-0.26,-0.036,0.224,1003.3774,0.12472,-437.85113,-437.844012,-437.843068,-437.882719,27.747,-1603.6419201121,-1613.395920008,-1622.285840011,-1493.701715803
gdb_100904,COC(C)C(CO)C#N,2.18755,1.12973,0.79311,4.7286,76.37,-0.2672,0.0376,0.3048,1454.5939,0.167905,-440.284598,-440.27357,-440.272626,-440.321465,37.923,-1874.9617514961,-1885.816402178,-1897.078306201,-1741.5916161451
gdb_110611,CCC1C2N1C1CC21O,4.47606,0.97059,0.90332,2.4612,79.41,-0.2182,0.0695,0.2877,1362.9504,0.169598,-403.057336,-403.048564,-403.04762,-403.090538,34.163,-1869.0286539011,-1881.2995923961,-1892.561496419,-1733.614721737
gdb_15339,CCC1OC1C#CC,3.81591,1.02094,0.87271,2.0192,78.16,-0.2438,0.0302,0.274,1376.0343,0.151158,-347.766353,-347.756844,-347.7559,-347.802403,32.474,-1739.22904476,-1749.260403634,-1759.336943156,-1621.7229644381
gdb_90224,CC1CC23CCC12OC3,2.50823,1.65409,1.50876,1.6575,80.83,-0.2268,0.0611,0.2879,1029.7013,0.182713,-387.018931,-387.010867,-387.009923,-387.051154,32.448,-1993.5333421001,-2007.1377372201,-2018.992637248,-1851.1277046581
gdb_51943,C(CC#CCC=O)C=O,8.17486,0.41165,0.40817,0.255,80.65,-0.2526,-0.0341,0.2185,2517.4204,0.131487,-421.81587,-421.805348,-421.804404,-421.855433,34.042,-1730.1201241161,-1738.627263629,-1748.110179637,-1618.806302606
gdb_73898,CC1=C(COC1)CC#N,2.61021,1.15586,0.88453,4.3163,79.76,-0.2398,-0.001,0.2388,1318.266,0.146955,-401.973105,-401.96388,-401.962935,-402.008187,32.299,-1816.515563236,-1826.7251346661,-1836.80041917,-1695.6523097641
gdb_48442,O=CC1(CCO1)C1CN1,2.36659,1.55439,1.18794,3.9513,71.79,-0.2468,-0.0319,0.2149,1091.3258,0.146794,-439.037792,-439.029111,-439.028167,-439.072009,31.195,-1720.4313851561,-1730.9816939731,-1741.057605986,-1598.7693127271
gdb_102388,CNC(CN)(CN)C#N,1.74445,1.52493,1.07556,3.923,78.59,-0.2387,0.0312,0.2699,1250.3311,0.183018,-416.569653,-416.558686,-416.557742,-416.605764,39.284,-1880.690281157,-1892.4711351231,-1904.326035151,-1739.747994703
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_29861,Cn1cc2c(c1)OCO2,4.94139,1.24193,1.01081,1.8304,73.31,-0.1873,0.0403,0.2276,1138.6449,0.125982,-437.885538,-437.877943,-437.876999,-437.917688,28.402,-1625.233249784,-1634.687927887,-1643.57784789,-1515.645078024
gdb_69380,OC12CC1C(C2)N1CC1,3.42667,1.14582,1.08202,1.3755,79.52,-0.2246,0.0809,0.3054,1205.6228,0.170769,-403.075066,-403.066723,-403.065779,-403.10789,32.936,-1880.1543884711,-1892.6945283271,-1903.95643235,-1744.5032579051
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_117479,C(CC(=O)CCO)C=O,6.43427,0.50741,0.4812,3.1078,74.79,-0.2527,-0.0253,0.2274,2179.7573,0.15494,-460.185858,-460.175048,-460.174104,-460.224138,35.994,-1825.2724513311,-1835.375346231,-1846.0442542491,-1699.52655033
gdb_104247,CCC1(C)CCC1C#C,2.09585,1.27536,1.0813,0.6834,91.76,-0.2506,0.0482,0.2988,1305.0521,0.203782,-351.123388,-351.113202,-351.112258,-351.157964,39.033,-2195.414282562,-2209.4648365811,-2222.505728619,-2041.3702356971
gdb_3650,c1c2n(nn1)CC2,6.97393,2.94237,2.12541,5.1764,56.12,-0.2523,0.0088,0.2611,579.9325,0.093099,-319.515995,-319.510864,-319.509919,-319.544908,18.834,-1177.181156131,-1184.6265504161,-1191.145113908,-1097.0827698261
gdb_44064,O=C1CC23CC1C2CO3,3.36239,1.51153,1.40285,2.0148,72.66,-0.239,-0.0166,0.2224,959.3459,0.136933,-421.729841,-421.723193,-421.722249,-421.760673,27.75,-1676.1361523551,-1687.0742617341,-1696.557177742,-1559.3435497661
gdb_86675,CC1CC(C=O)C11CO1,2.23543,1.42751,1.08647,1.329,76.37,-0.2504,-0.0277,0.2227,1181.1412,0.157061,-423.00647,-422.997443,-422.996499,-423.040846,33.056,-1849.380719602,-1860.603090558,-1871.271998576,-1721.441047137
gdb_33275,C#CC#CC1(CC1)C#N,3.40153,0.8344,0.70704,4.0937,91.33,-0.2499,-0.0362,0.2137,1529.2204,0.09905,-362.356233,-362.347462,-362.346518,-362.390115,31.93,-1566.783923979,-1573.7248010281,-1581.428729021,-1472.1656069231
gdb_73348,CC12CCC3C(C=C1)C23,2.46016,1.96448,1.60074,0.2755,85.35,-0.2198,0.0205,0.2404,968.1415,0.185287,-349.967285,-349.960035,-349.959091,-349.998236,31.023,-2097.800865049,-2111.9166800041,-2123.771580032,-1954.8530598311
gdb_41634,C1OC2C1NC1COC21,2.8118,1.86561,1.50698,3.6877,69.54,-0.2297,0.0474,0.2771,921.7331,0.150587,-439.032673,-439.025737,-439.024793,-439.064875,27.186,-1717.219166585,-1728.864478607,-1738.94039062,-1594.292663521
gdb_26335,Cc1[nH]cc(n1)N(C)C,3.80551,1.0836,0.86456,2.6973,84.92,-0.169,0.0421,0.2111,1377.8162,0.170817,-399.368095,-399.358204,-399.35726,-399.403832,35.376,-1903.157613393,-1914.725741808,-1925.987645831,-1768.9742263781
gdb_43128,O=C1C2CCC(N2)C1=O,2.47477,1.88232,1.41463,3.7496,69.09,-0.2174,-0.0833,0.134,938.3733,0.126955,-437.912329,-437.905332,-437.904387,-437.943885,27.216,-1642.0448434031,-1651.8747718881,-1660.764064382,-1532.0839312971
gdb_37297,C1OC2C1C1C3NC3C21,3.15169,1.78351,1.67875,2.7973,73.9,-0.2133,0.0644,0.2777,887.1604,0.150029,-401.829717,-401.823352,-401.822408,-401.860153,26.951,-1726.5383027441,-1738.5425499141,-1748.618461927,-1602.7596424581
gdb_37517,C1C2C3C1N1CC=C3C21,3.73232,2.02162,1.77733,0.8699,81.1,-0.2024,-0.0473,0.1551,823.5494,0.150356,-364.681858,-364.676025,-364.675081,-364.711442,26.174,-1770.431302276,-1782.770011743,-1792.845923756,-1646.374027994
gdb_45308,O=C1CC2CC=CC2N1,3.59732,1.34813,1.13778,3.9723,76.27,-0.2339,0.0105,0.2444,1085.4695,0.151143,-402.012167,-402.004916,-402.003972,-402.044259,28.612,-1841.027319794,-1852.47559399,-1862.551506003,-1718.2878144121
gdb_54793,NC(=O)N1C2CC1CC2,3.4184,1.32563,1.18203,3.3891,75.84,-0.2304,0.05,0.2804,1102.5711,0.162314,-419.225735,-419.218032,-419.217088,-419.257997,30.703,-1826.096370648,-1838.148936011,-1848.817844029,-1696.469953991
gdb_84383,OC1C=CC(O)C11CN1,2.14087,1.82566,1.18452,2.4773,72.78,-0.2384,-0.0059,0.2325,1060.6314,0.148357,-439.054999,-439.046734,-439.04579,-439.087843,32.29,-1731.2289325191,-1742.04028508,-1752.116197093,-1608.7052902331
gdb_66875,CC12C3N=C4OC1C4C23,3.09921,1.97882,1.77174,3.7936,71.63,-0.2071,-0.0552,0.152,834.3456,0.123821,-400.618537,-400.61197,-400.611026,-400.649014,27.243,-1594.363572038,-1604.463956902,-1613.353876905,-1483.981601393
gdb_71432,CC12CN3C1C2C3C=O,4.49848,1.10048,1.01575,3.9167,76.84,-0.2332,-0.0236,0.2095,1200.3538,0.146853,-401.879232,-401.871234,-401.87029,-401.91197,30.439,-1757.609410879,-1768.5889358521,-1778.664847865,-1635.275276311
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_31768,CCc1ccc(n1C)C,2.86092,1.2544,0.94638,1.9521,91.52,-0.1832,0.0479,0.2312,1331.5281,0.193967,-367.263417,-367.253361,-367.252417,-367.298527,36.726,-2134.6795689791,-2147.9225189151,-2160.370414948,-1987.3479858871
gdb_24558,c1c[nH]cnccnc1,2.17887,2.00332,1.1614,4.2671,85.91,-0.1915,-0.0279,0.1636,1036.4696,0.126863,-396.917954,-396.910394,-396.90945,-396.95008,28.77,-1621.375324452,-1630.85196537,-1639.741885373,-1511.667925982
gdb_1762,CC1CC1(N)C#N,4.55885,1.93595,1.74216,5.2004,62.02,-0.2505,0.0305,0.281,775.4731,0.124694,-304.694187,-304.686466,-304.685521,-304.725627,27.938,-1437.259791289,-1445.746223005,-1454.043774512,-1338.998784488
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_68576,CC12CC=CC(O1)C2=O,2.36917,1.90285,1.50316,2.1164,73.01,-0.2358,-0.0195,0.2163,951.0792,0.135627,-421.832712,-421.82501,-421.824066,-421.864587,29.982,-1740.6886306941,-1750.9653455871,-1760.4482615951,-1624.550519992
gdb_111196,CCC1C2CC1N2C=O,4.47583,0.90435,0.86549,4.1488,82.03,-0.2344,0.0153,0.2497,1413.8551,0.170637,-403.100166,-403.091485,-403.090541,-403.134029,32.452,-1895.9048643711,-1908.2329061851,-1919.494810208,-1760.9057156561
gdb_118845,CCCC1(C)OC1CC,2.40958,0.88595,0.72986,1.5969,90.35,-0.2534,0.0899,0.3433,1730.0142,0.226105,-389.494156,-389.482784,-389.48184,-389.531508,41.036,-2291.056066797,-2306.1388731211,-2320.365757169,-2125.126999472
gdb_123529,c1ncn2c(n1)ncn2,4.26321,1.85089,1.29058,2.0187,67.84,-0.2759,-0.0787,0.1972,860.4168,0.082975,-427.901859,-427.896421,-427.895477,-427.931721,21.044,-1314.409844323,-1321.662593345,-1328.180529328,-1229.407475183
gdb_86849,CN1CC(OC1=O)C#N,3.5245,1.15967,0.93267,5.0656,67.13,-0.2692,-0.0104,0.2588,1202.5929,0.113357,-453.999804,-453.991448,-453.990504,-454.033488,29.077,-1548.332021834,-1556.419985335,-1564.716909333,-1446.083822847
gdb_56177,CC1(CNC(N)=O)CO1,3.72412,0.81398,0.79159,2.0498,73.13,-0.247,0.0563,0.3033,1509.9624,0.158177,-456.36853,-456.358619,-456.357675,-456.404576,35.895,-1779.02566554,-1789.692063522,-1800.36097154,-1651.517719267
gdb_53588,CC#CCC1NC1C#N,4.81997,0.66058,0.613,4.9146,83.16,-0.2527,0.0124,0.2651,1795.8282,0.134683,-380.832451,-380.822634,-380.82169,-380.869993,33.399,-1716.325593769,-1725.2751271271,-1734.758043135,-1603.6394100761
gdb_112850,COC1CC(O)C2OC12,3.16597,1.18002,0.97012,2.1391,70.98,-0.2545,0.0739,0.3285,1245.0936,0.158828,-460.135937,-460.127271,-460.126327,-460.16956,32.4,-1793.9465745421,-1805.394848738,-1816.063756756,-1665.278364128
gdb_22799,C1C=CC(=NO)C(=O)O1,3.09962,1.48121,1.0085,3.8864,73.09,-0.2426,-0.0627,0.1799,1090.5684,0.100988,-473.811921,-473.804198,-473.803253,-473.844985,28.205,-1442.704686882,-1450.301310836,-1458.00461132,-1346.804996448
gdb_40497,C1CN1C12CC3CC1C23,3.9786,1.30232,1.22636,1.0266,82.98,-0.215,0.0955,0.3106,1098.0355,0.172312,-365.921363,-365.914009,-365.913064,-365.953316,30.045,-1920.380225407,-1933.5415991731,-1944.802875687,-1784.438558174
gdb_77399,CC1C2(O)C3OC2C13O,2.16995,2.02139,1.25542,4.0606,67.42,-0.2223,0.0477,0.27,1005.8534,0.133024,-458.859381,-458.85087,-458.849925,-458.891889,32.672,-1620.7478154521,-1630.5162480551,-1639.998536554,-1504.7508942751
gdb_44556,O=C1NC2C3OC3C2N1,3.51543,1.56154,1.4992,4.9947,63.69,-0.2391,0.0593,0.2984,898.8622,0.115145,-453.945126,-453.938509,-453.937565,-453.976065,26.432,-1514.0210847321,-1523.2002863841,-1531.497210382,-1410.05037354
gdb_26650,Cc1c(c([nH]c1C)C)C,2.17651,1.52837,0.91832,1.6277,92.82,-0.178,0.0539,0.232,1342.1702,0.192361,-367.278418,-367.267463,-367.266519,-367.314491,38.88,-2144.092831488,-2156.7716508331,-2169.219546866,-1997.365539563
gdb_106286,OCC12CC(O)(C1)C2O,2.82147,1.25228,1.02953,0.4938,72.09,-0.2556,0.073,0.3286,1193.5749,0.15765,-460.103341,-460.094059,-460.093115,-460.137078,35.124,-1773.4922911781,-1784.55401983,-1795.222927848,-1644.89561679
gdb_61189,CC(CC#N)C(O)C#N,3.60233,0.84042,0.77383,2.2463,73.02,-0.3167,-0.0069,0.3098,1444.8283,0.134355,-418.033336,-418.023462,-418.022518,-418.068585,34.655,-1705.7068864711,-1714.6200243071,-1724.102940315,-1591.325800969
gdb_123880,c1c(n[nH]n1)N2CCC2,5.13808,1.08439,0.92366,1.7415,75.59,-0.2012,0.0083,0.2095,1232.5898,0.139481,-414.168377,-414.160806,-414.159862,-414.201127,27.847,-1629.571219501,-1639.928883055,-1649.411799063,-1513.261798842
gdb_43992,O=C1OC23CC12CCC3,3.09821,1.59084,1.42362,4.4884,70.67,-0.2595,0.0068,0.2663,962.7521,0.138021,-421.82773,-421.820825,-421.819881,-421.858899,27.814,-1737.562380856,-1748.339220422,-1757.82213643,-1620.9812488
gdb_72744,CC12COC11CCC1C2,2.41995,1.73057,1.52771,1.6045,81.57,-0.2261,0.0737,0.2998,1016.9319,0.183014,-387.048515,-387.040488,-387.039544,-387.080667,32.236,-2012.0975683561,-2025.725181309,-2037.580081337,-1869.647377775
gdb_1363,CC1N(C)C1(C)C,3.15608,2.26253,2.0059,1.2476,71.72,-0.2097,0.082,0.2917,819.6085,0.180715,-291.021574,-291.012519,-291.011574,-291.054234,32.877,-1790.617011788,-1802.709737727,-1813.972269259,-1660.002268456
gdb_49433,O=CN1C2C3CN=C1C23,3.66677,1.56153,1.2934,5.5076,73.17,-0.225,-0.0692,0.1558,956.0542,0.111983,-416.690506,-416.683629,-416.682685,-416.721816,26.786,-1490.9205959151,-1499.937272736,-1508.234196734,-1387.438714234
gdb_54084,CC(=O)N(CC=O)C=O,1.99809,1.38448,0.86381,4.3782,68.83,-0.2593,-0.0478,0.2115,1285.9298,0.121318,-475.083067,-475.073606,-475.072662,-475.11822,32.511,-1612.5086222821,-1620.791741082,-1629.681661085,-1504.548836377
gdb_97412,CN=COC1CN2CC12,4.95419,0.88609,0.81906,1.8711,79.0,-0.2381,0.0247,0.2629,1444.8366,0.159154,-419.154479,-419.145842,-419.144898,-419.18843,31.737,-1781.382589344,-1792.849061301,-1803.517969319,-1652.816035388
gdb_25236,c1coc2c1C(=O)NC2,3.40159,1.62625,1.10812,3.5424,68.57,-0.2369,-0.0109,0.226,1001.1162,0.103782,-436.744981,-436.738133,-436.737189,-436.776647,25.807,-1537.375087185,-1545.5214090231,-1553.225337016,-1440.8541628411
gdb_40867,C1CC2(O1)C1C3CC2C13,3.92976,1.45895,1.34312,1.4086,78.14,-0.2295,0.0898,0.3193,1010.6144,0.160721,-385.818391,-385.81136,-385.810416,-385.849971,28.529,-1868.0353071541,-1880.510813583,-1891.179721601,-1738.597143197
gdb_126391,CCc1nc(n(n1)C)N,3.35842,1.11244,0.89081,3.2845,79.44,-0.217,0.0335,0.2505,1354.3823,0.160537,-415.430933,-415.421364,-415.42042,-415.465871,34.092,-1793.984852591,-1804.865858651,-1815.534766669,-1665.677459852
gdb_3804,COc1ncno1,8.07499,2.25881,1.7851,2.2981,48.03,-0.265,-0.0072,0.2578,654.3669,0.079374,-376.564063,-376.558121,-376.557176,-376.59415,20.191,-1082.939344475,-1088.9866487081,-1094.912216195,-1010.0591941971
gdb_39870,C1CC11C2OC3CN1C23,3.42463,1.67489,1.53521,0.542,75.19,-0.2126,0.0635,0.2761,926.8939,0.149025,-401.854409,-401.847752,-401.846808,-401.885186,27.686,-1742.032754972,-1753.8537695141,-1763.929681527,-1618.468075255
gdb_65455,OC1(CC1NC=O)C#C,3.28102,0.93452,0.85134,4.1917,75.41,-0.2418,0.0167,0.2586,1363.764,0.1215,-437.851085,-437.841742,-437.840798,-437.885866,34.063,-1603.6136822071,-1611.9714745781,-1620.861394581,-1495.676486626
gdb_39295,C1C2COC3COC2C13,2.60578,2.10636,1.83453,1.2065,72.86,-0.2374,0.0809,0.3184,862.3263,0.163618,-423.020066,-423.013812,-423.012868,-423.050332,26.769,-1857.9123319661,-1870.874785379,-1881.5436933971,-1727.3935975111
gdb_132928,FC1=CNC(=N)N=C1F,3.14339,1.41593,0.9762,3.3868,62.31,-0.2187,-0.059,0.1597,1059.8618,0.077993,-518.086564,-518.079584,-518.078639,-518.118327,26.207,-1261.050871526,-1267.33600167,-1273.853310144,-1177.5200109911
gdb_131858,c1c[nH]nc1NCCO,5.45231,0.77299,0.69516,1.3256,75.94,-0.1871,0.0372,0.2243,1579.3274,0.14959,-435.271906,-435.263022,-435.262078,-435.306491,32.263,-1706.464917343,-1716.887214324,-1726.963126337,-1584.67357806
gdb_117417,CCNC(=O)OCC#C,5.1548,0.65384,0.61359,2.2392,76.83,-0.2534,0.0289,0.2823,1826.8986,0.144893,-439.092607,-439.082114,-439.08117,-439.130769,35.811,-1754.828290991,-1764.2415535,-1774.317465513,-1635.641741567
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_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_26371,CC(C)n1ccnc1O,2.61777,1.34659,1.10377,2.6333,76.79,-0.1989,0.0526,0.2516,1182.1336,0.159893,-419.257797,-419.248782,-419.247838,-419.291956,33.737,-1846.215564206,-1857.4448377611,-1868.113745779,-1717.7795321221
gdb_81404,OC1C2CC1C(O2)C#C,4.32964,1.14893,1.09855,1.1738,73.82,-0.2407,0.0301,0.2707,1123.2456,0.135621,-421.754789,-421.747008,-421.746063,-421.786768,30.89,-1691.7912468871,-1702.0183885691,-1711.500677068,-1575.718397121
gdb_63650,CC1(C)CC1CN1CC1,3.88388,0.80053,0.76833,1.0068,90.98,-0.2289,0.0856,0.3145,1636.349,0.216064,-368.37327,-368.363151,-368.362207,-368.408514,38.202,-2203.2706952421,-2218.2512175991,-2231.885105642,-2042.6522365841
gdb_115916,CCC1CCC2CC2O1,3.19371,1.15676,0.94721,1.2685,85.77,-0.2367,0.0849,0.3216,1342.3882,0.206969,-388.292553,-388.283678,-388.282734,-388.326058,34.716,-2164.8909897841,-2179.7635805931,-2192.804472631,-2009.9188571081
gdb_7052,CC#CC(O)CC#N,6.33967,0.84029,0.76542,5.8934,71.14,-0.2707,0.0147,0.2854,1430.8545,0.116341,-362.648802,-362.639334,-362.63839,-362.684462,31.508,-1517.203182871,-1524.5939838731,-1532.89153538,-1419.200709778
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_33354,N#CC#CC1CCC=C1,5.9672,0.6812,0.64329,5.7223,90.14,-0.2646,-0.0371,0.2275,1676.8378,0.125542,-363.614996,-363.606811,-363.605867,-363.648732,29.712,-1728.817415432,-1737.903118243,-1746.793038246,-1620.73652029
gdb_17043,CCC1C2CC1C2=O,4.66763,1.33094,1.24364,3.2022,72.52,-0.2382,0.0131,0.2513,1038.1784,0.154089,-347.772128,-347.764585,-347.763641,-347.804196,28.668,-1742.8529092351,-1754.1179508031,-1764.194490325,-1622.8480880751
gdb_19931,C1C2CC3COC3C12,3.60542,2.29264,1.84298,1.8547,69.34,-0.2426,0.0723,0.3149,781.9837,0.156814,-347.78198,-347.775715,-347.774771,-347.812323,25.407,-1749.035127903,-1761.1021259731,-1771.178665495,-1627.9478537181
gdb_37855,N1C2C3OC2C2OC3C12,2.72761,2.62265,2.01058,2.9233,64.92,-0.2256,0.035,0.2606,749.1727,0.129032,-437.825569,-437.820488,-437.819544,-437.854749,23.017,-1587.602162563,-1598.634398292,-1607.524318295,-1476.150289073
gdb_65464,CC1(CC1OC=O)C=O,3.08609,0.93554,0.88192,2.1634,71.93,-0.2638,-0.0397,0.2241,1354.2895,0.132246,-458.982115,-458.972522,-458.971578,-459.017545,33.119,-1697.7645050581,-1706.8539729231,-1716.3368889311,-1583.601165179
gdb_43381,O=C1C=CCN2CC1C2,2.71839,1.77621,1.28908,2.6733,78.11,-0.2194,-0.0521,0.1673,995.3743,0.150431,-401.942944,-401.935853,-401.934909,-401.974326,28.457,-1797.5892642871,-1809.1379399231,-1819.213851936,-1674.4042275151
gdb_116509,COC1COCCCO1,3.2082,1.15108,0.9167,1.2225,75.86,-0.2447,0.0812,0.3258,1320.7094,0.182819,-461.347365,-461.338181,-461.337237,-461.381676,33.702,-1926.2769274801,-1939.177257502,-1951.03215753,-1784.669481486
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_19040,O=C1NC2CN3C2C13,4.34083,2.24201,1.91263,3.9028,60.59,-0.2443,0.0032,0.2474,705.7755,0.110365,-378.704343,-378.698789,-378.697845,-378.733821,22.539,-1403.451488896,-1412.409179871,-1420.113735373,-1307.947129132
gdb_84304,OC1C=CC(=O)C1C#C,2.14862,1.84978,1.08067,4.4721,73.82,-0.2399,-0.0595,0.1803,1069.1898,0.110866,-420.609597,-420.601072,-420.600128,-420.643432,31.224,-1601.0245800731,-1609.0077495711,-1617.304673569,-1499.487348783
gdb_51953,O=CCNC(=O)C1CN1,5.50542,0.67576,0.66029,2.3194,72.71,-0.2582,-0.038,0.2202,1671.2499,0.135093,-455.153582,-455.144263,-455.143319,-455.189536,32.083,-1644.486480922,-1653.747258744,-1663.230174752,-1530.291765593
gdb_2408,OC1C2OC1C2=O,6.98835,2.16774,2.04542,1.4264,47.13,-0.2598,-0.0317,0.2281,615.7009,0.077569,-380.316551,-380.310966,-380.310022,-380.345831,21.045,-1088.4984467061,-1094.770399161,-1100.696594157,-1015.472086831
gdb_118895,OCCC1(O)CC2OC12,3.46736,1.11384,1.03653,2.9268,70.9,-0.244,0.0564,0.3004,1206.9325,0.157929,-460.114826,-460.106123,-460.105178,-460.14818,33.611,-1780.6992320431,-1792.124288406,-1802.792568915,-1651.8622217081
gdb_67288,CC12C3CC1C3C21CC1,2.99585,1.56926,1.30533,0.225,87.8,-0.2528,0.0917,0.3445,1071.7968,0.182571,-349.867457,-349.859595,-349.858651,-349.89926,32.259,-2035.157896597,-2048.8896760441,-2060.744576072,-1892.7447290471
gdb_25221,c1ncoc(=O)c(=O)n1,2.54015,1.9308,1.34029,3.8359,59.23,-0.2791,-0.0971,0.182,889.6952,0.065992,-488.721382,-488.714385,-488.71344,-488.753301,24.684,-1237.6290981011,-1243.015007848,-1248.939320317,-1160.759245601
gdb_112097,CCC1C=CCOC1=O,2.59099,1.41926,1.04104,4.0556,77.98,-0.2546,0.0048,0.2594,1194.9449,0.159473,-423.071927,-423.063075,-423.06213,-423.106428,32.259,-1890.4555762151,-1901.7877612461,-1912.4560417551,-1762.5943423751
gdb_4575,Cc1ccc(cn1)N,5.63823,1.49982,1.19478,2.7228,76.66,-0.2052,-0.0122,0.193,991.7154,0.132453,-342.852486,-342.84499,-342.844045,-342.884484,28.187,-1632.745787532,-1642.262589026,-1651.152509029,-1525.707812348
gdb_91972,CC1CC2CC2C1C#N,2.15551,1.77204,1.18242,4.1059,81.37,-0.2828,0.0333,0.3161,1106.6459,0.172678,-366.032911,-366.024595,-366.023651,-366.065793,32.321,-1990.3775993391,-2002.9353094471,-2014.19721347,-1855.0188879671
gdb_87326,CC1CC1(CC=O)C#C,1.85858,1.33001,0.90451,2.6814,83.31,-0.2379,-0.0207,0.2172,1341.4015,0.155408,-385.855679,-385.845601,-385.844657,-385.891381,36.319,-1891.4338627461,-1901.9973492521,-1912.66625727,-1764.5822908871
gdb_107905,OCC12CC3N1C2C3=O,3.86249,1.26856,1.11084,3.0276,69.08,-0.2528,-0.0187,0.234,1080.6735,0.124751,-437.837375,-437.829927,-437.828983,-437.869403,28.625,-1595.0105338171,-1604.557455743,-1613.447375746,-1485.345805959
gdb_428,OC1CCC1=O,4.87211,4.14032,2.44584,2.1771,46.67,-0.2509,-0.0284,0.2226,517.5463,0.095379,-306.368494,-306.362423,-306.361478,-306.398118,21.28,-1161.27443049,-1168.129966315,-1174.649157316,-1084.476114016
gdb_63094,CC1(C)C2COC(=O)N12,2.69571,1.53643,1.32116,5.0417,71.71,-0.2637,0.0171,0.2809,1041.5214,0.147506,-439.113553,-439.105246,-439.104302,-439.146147,31.438,-1767.9720945051,-1778.7570916881,-1788.8330037011,-1645.291574969
gdb_21576,c1c(cnnc1O)N,4.09468,1.87515,1.28707,4.3668,64.4,-0.2286,-0.0285,0.2001,869.8039,0.09775,-394.813393,-394.806869,-394.805925,-394.843748,25.544,-1323.277174002,-1330.737000994,-1337.848560491,-1234.700513598
gdb_15120,C1CC1CNCC#N,6.94163,0.8039,0.77889,4.5321,73.21,-0.2431,0.0247,0.2677,1449.8915,0.154261,-343.96806,-343.959452,-343.958508,-344.002317,30.516,-1704.926892784,-1715.523009758,-1725.59954928,-1585.935498659
gdb_125277,Cc1cc2cn[nH]c2[nH]1,5.29063,1.23627,1.00841,4.0597,78.61,-0.1911,0.0289,0.2201,1135.1501,0.127236,-396.962307,-396.95453,-396.953586,-396.994325,29.301,-1649.207231129,-1658.547702594,-1667.437622597,-1539.4320616871
gdb_86022,CC1OC(C)(C=C1)C#N,2.9611,1.20553,1.16147,4.4604,78.43,-0.265,-0.013,0.252,1169.9025,0.146157,-401.973655,-401.964696,-401.963752,-402.007272,33.373,-1816.8606931861,-1827.23718201,-1837.313094023,-1695.078139029
gdb_30807,CCc1c(cc([nH]1)C)C,2.31455,1.24903,0.86985,1.6847,92.59,-0.1816,0.0504,0.232,1430.7238,0.193518,-367.273431,-367.263003,-367.262059,-367.309363,37.666,-2140.9634441051,-2153.9729606931,-2166.420856726,-1994.1476734111
gdb_93950,CC1CCC(O1)C1CN1,3.36175,1.13202,1.03032,2.2986,81.24,-0.2362,0.0698,0.3061,1276.2245,0.195734,-404.334882,-404.325912,-404.324968,-404.36992,33.723,-2042.8486469011,-2056.7724441021,-2069.220340135,-1895.215859489
gdb_11026,CC12CC1C(O)C=C2,4.11315,1.72972,1.44894,1.8014,72.43,-0.2311,0.0088,0.2398,911.9449,0.154176,-347.800189,-347.792618,-347.791674,-347.831467,29.821,-1760.461439284,-1771.7089106001,-1781.785450122,-1639.960886014
gdb_111816,CCC1C2COC2C1=O,2.67577,1.38587,1.08122,3.624,75.45,-0.2306,-0.0335,0.1971,1173.5166,0.158765,-423.004409,-422.995843,-422.994899,-423.038129,31.618,-1848.0874235531,-1859.599076158,-1870.267984176,-1719.7361051841
gdb_120347,COCC1C=CC2NC12,3.97354,0.97832,0.87413,1.4901,80.95,-0.2312,0.0147,0.2459,1383.7883,0.171795,-403.112331,-403.103759,-403.102815,-403.146082,32.104,-1903.538511356,-1915.9349516511,-1927.196855674,-1768.4690816331
gdb_68062,CC12CC(C)(C1)C2C=O,2.06655,1.72269,1.15483,2.4718,84.42,-0.2433,-0.0258,0.2176,1156.2037,0.180812,-387.064615,-387.055458,-387.054514,-387.098086,34.992,-2022.2004632561,-2035.1189910391,-2046.973891067,-1880.5779570461
gdb_78407,CC1C2C3OC(=N)C3N12,2.6944,1.8116,1.4884,2.4484,72.63,-0.2422,0.0027,0.2449,936.5214,0.136556,-417.930876,-417.923355,-417.922411,-417.962941,29.124,-1641.4123143311,-1651.801980844,-1661.2848968521,-1525.033240173
gdb_99206,CC(=O)CCC(=O)CO,4.96916,0.61213,0.56846,2.7575,73.87,-0.2483,-0.0142,0.2341,1921.9531,0.154246,-460.194658,-460.183679,-460.182735,-460.233007,36.857,-1830.7945305311,-1840.79137641,-1851.460284428,-1705.091927651
gdb_54482,NC(=O)C12CC1N=CO2,3.35381,1.50636,1.1874,3.1158,65.52,-0.251,-0.0007,0.2503,1002.8748,0.113523,-453.976019,-453.968351,-453.967407,-454.008321,28.982,-1533.4067202691,-1541.926409962,-1550.22333396,-1430.291303844
gdb_83332,CC12COC(C1O)C2O,2.15474,1.67632,1.51357,1.8253,70.19,-0.2383,0.0551,0.2934,1007.9089,0.159201,-460.135374,-460.126981,-460.126037,-460.167622,33.199,-1793.5932869751,-1805.2128711281,-1815.881779146,-1664.062251686
gdb_75318,NC1=NCC2OC12C#N,2.64867,1.71043,1.18613,1.9213,68.48,-0.2502,-0.0271,0.2232,997.7612,0.10189,-432.868156,-432.860588,-432.859643,-432.90006,28.726,-1453.793398421,-1461.48728627,-1469.190586754,-1357.061631053
gdb_31630,Cn1cc(oc1=O)CO,3.58409,1.08739,0.88172,3.75,68.95,-0.216,0.0119,0.2279,1288.3056,0.124021,-475.071119,-475.062254,-475.06131,-475.105344,31.183,-1605.0111447501,-1613.668258914,-1622.558178917,-1496.469030493
gdb_72570,OC12CCC(C1)OC2=N,2.46109,1.93664,1.49564,2.6015,71.61,-0.2598,0.0253,0.2851,939.8305,0.15043,-439.118675,-439.111524,-439.11058,-439.149795,29.591,-1771.1861956031,-1782.6965931901,-1792.772505203,-1647.580727801
gdb_5585,Cc1c(cc[nH]1)OC,3.24809,1.88683,1.21173,1.272,72.61,-0.1754,0.0489,0.2243,991.1532,0.142241,-363.890356,-363.881952,-363.881008,-363.923644,30.192,-1668.4378719431,-1678.273448009,-1687.756991526,-1555.57598573
gdb_64243,CC1(O)CCC1NC=O,2.58906,1.08864,1.00774,4.9442,77.44,-0.2477,0.0317,0.2794,1298.4186,0.169548,-440.304752,-440.295091,-440.294147,-440.339542,35.912,-1887.6085678821,-1899.3210233671,-1910.58292739,-1752.935096338
gdb_11484,O=C(CC1CN1)C#C,3.32728,1.49211,1.11782,2.9604,67.83,-0.2509,-0.064,0.187,1036.0854,0.117321,-362.606304,-362.598099,-362.597155,-362.640045,28.928,-1490.5353053891,-1498.7186502581,-1507.016201765,-1391.3286425251
gdb_70065,OC12CC1N=C1OCC21,3.20998,1.62772,1.29502,4.0602,68.42,-0.2345,0.0054,0.2399,963.9215,0.125078,-437.82967,-437.82267,-437.821726,-437.86073,28.267,-1590.1755769721,-1600.00362293,-1608.893542933,-1479.903420402
gdb_94456,OC1COC11CCC=C1,2.85039,1.39955,1.21302,2.2422,77.43,-0.2357,0.0147,0.2504,1102.376,0.159463,-423.016241,-423.007834,-423.00689,-423.049845,31.7,-1855.512110041,-1867.123536577,-1877.792444595,-1727.088000628
gdb_61022,OC(C=O)C1CC2CN12,3.55689,1.09947,0.93919,2.3932,72.11,-0.2431,-0.0386,0.2045,1244.9094,0.146912,-439.036456,-439.02806,-439.027116,-439.070025,31.356,-1719.5930331321,-1730.322182014,-1740.398094027,-1597.524334871
gdb_88847,CC1NC1C1COC=N1,3.40645,1.20316,1.04219,2.3338,76.26,-0.2449,0.0242,0.269,1197.5221,0.160999,-419.191081,-419.182657,-419.181713,-419.225119,30.913,-1804.350673762,-1815.9508051361,-1826.619713154,-1675.838713089
gdb_32639,CCc1ccn(c1)CC,3.6952,0.86816,0.80326,1.9844,91.03,-0.1959,0.0487,0.2447,1574.3355,0.19461,-367.260112,-367.250333,-367.249389,-367.295928,35.883,-2132.605651734,-2146.0224216631,-2158.470317696,-1985.717089996
gdb_85839,NC1(CC(O)C1O)C#N,2.86223,1.27251,1.16389,2.7452,69.18,-0.2732,0.0184,0.2916,1098.8096,0.136761,-455.137945,-455.129425,-455.128481,-455.170673,32.911,-1634.674122689,-1644.436280202,-1653.9191962101,-1518.455063326
gdb_6389,CC(CO)NC(N)=O,3.6204,1.21049,1.0366,4.0703,65.33,-0.2381,0.062,0.3001,1164.3372,0.153257,-418.298942,-418.289445,-418.288501,-418.333323,34.124,-1639.2066201961,-1649.243626651,-1659.320166173,-1519.7809898431
gdb_60464,CC(O)CCCC1CO1,5.03103,0.52765,0.51213,2.8268,83.4,-0.26,0.0714,0.3314,2205.1191,0.2034,-425.40887,-425.398141,-425.397196,-425.445862,38.493,-2101.2051013741,-2114.913662988,-2127.953927517,-1948.165068909
gdb_71898,CC12CC3CN(C1)C23C,2.32216,1.79945,1.59196,1.4856,85.21,-0.2005,0.0809,0.2814,1021.0878,0.194691,-367.167997,-367.159671,-367.158727,-367.200067,33.666,-2074.8026601991,-2089.1312007051,-2101.579096738,-1925.5634497471
gdb_33729,C#CC12CC(C1)N1CC21,3.31292,1.501,1.28813,1.0573,82.04,-0.2329,0.0398,0.2726,1019.6331,0.149044,-364.720275,-364.713205,-364.712261,-364.751401,29.759,-1794.5383155291,-1806.1007963631,-1816.176708376,-1671.4486601251
gdb_73934,CC1=C(COC1)C1CN1,2.67634,1.30746,0.93885,2.3164,82.34,-0.2289,0.012,0.241,1270.0557,0.171287,-403.124652,-403.115639,-403.114694,-403.158973,32.75,-1911.2700497451,-1923.389758571,-1934.651035085,-1776.558300152
gdb_73766,CC1=C(C)C(=O)N2CC12,2.18829,1.92185,1.10915,4.6429,80.09,-0.2432,-0.0407,0.2025,1103.5454,0.147055,-401.977147,-401.968431,-401.967487,-402.010788,31.932,-1819.0519546141,-1829.5809281251,-1839.656840138,-1697.2844606731
gdb_104027,CCC1(C)CC2CC2C1,3.07101,1.11828,1.07014,0.1612,91.25,-0.2579,0.0791,0.337,1319.7972,0.230046,-352.364854,-352.355577,-352.354633,-352.398395,37.24,-2346.593750842,-2362.9918160301,-2377.218700078,-2178.5292703901
gdb_124205,CC(=[NH2+])NC1=CN=N[N-]1,4.74496,0.99183,0.82477,13.7163,84.79,-0.1987,-0.0531,0.1456,1319.8832,0.125318,-430.218489,-430.209942,-430.208998,-430.252236,31.129,-1512.412779165,-1521.2688136821,-1530.158733685,-1403.106358946
gdb_122313,COCCC12CCC1O2,5.08654,0.71045,0.68556,1.3059,80.17,-0.2477,0.0852,0.3329,1718.2106,0.180894,-424.179292,-424.169764,-424.16882,-424.214673,34.366,-1957.485460086,-1970.1705545211,-1982.025454549,-1816.805472394
gdb_104729,CCC1(CC1(C)C)CC,1.89993,1.33673,1.00295,0.0688,96.24,-0.2497,0.076,0.3257,1414.0761,0.249809,-353.560007,-353.548475,-353.547531,-353.596271,43.449,-2468.711394805,-2485.4715326861,-2500.884408744,-2288.9846595881
gdb_36939,C(C1CO1)C1COCO1,5.00357,0.81282,0.76628,2.3316,71.8,-0.2554,0.0863,0.3417,1494.6151,0.159386,-460.133289,-460.124631,-460.123687,-460.168886,30.601,-1792.2849307101,-1803.7382249781,-1814.4071329961,-1664.855423062
gdb_83896,CC1C2OCCC12C#C,2.46223,1.48109,1.18576,0.8066,82.38,-0.2348,0.0472,0.282,1123.8628,0.158417,-385.847523,-385.838744,-385.8378,-385.880752,33.46,-1886.3158993421,-1897.694520039,-1908.363428057,-1757.912497726
gdb_126719,CCn1cc(nn1)CO,4.04038,0.90276,0.80084,3.8521,75.28,-0.247,-0.0003,0.2467,1460.0017,0.148167,-435.265625,-435.256496,-435.255551,-435.30137,32.052,-1702.523533314,-1712.7920905901,-1722.867375094,-1581.4601044711
gdb_117623,CCCC(C)(C)C#CC,2.50645,0.75675,0.67555,0.1199,98.91,-0.2389,0.0675,0.3065,1874.6893,0.225388,-352.349457,-352.337229,-352.336285,-352.388182,43.315,-2336.931994769,-2351.4782808981,-2365.705164946,-2172.120520973
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_118429,CCCC(CO)C(N)=O,2.40954,0.95518,0.74653,3.7911,79.53,-0.2374,0.0339,0.2712,1592.4761,0.192954,-441.526164,-441.515253,-441.514308,-441.562777,39.318,-2026.2039706761,-2038.909145399,-2051.3564139231,-1879.303486267
gdb_66248,CC1(OCCO1)C1CO1,2.63356,1.47854,1.27617,2.5519,70.52,-0.2467,0.0819,0.3286,1076.1518,0.158115,-460.140996,-460.132284,-460.13134,-460.175051,32.082,-1797.1211425731,-1808.540551355,-1819.209459373,-1668.724016047
gdb_108630,CC1=C(CC(=O)N1)CO,3.2105,1.12328,0.84687,3.8993,76.68,-0.2024,0.0064,0.2087,1319.0927,0.146511,-439.134515,-439.125012,-439.124068,-439.169661,34.103,-1781.1259381631,-1791.1604345821,-1801.2363465951,-1660.0468215951
gdb_60754,CN(C=O)C(=O)CC#C,4.68773,0.85111,0.72683,3.4533,73.57,-0.2618,-0.035,0.2268,1471.7877,0.121195,-437.89933,-437.88962,-437.888676,-437.934768,33.737,-1633.8878539121,-1642.01535048,-1650.905270483,-1526.362931744
gdb_87232,CC1CC1(C)OCC#N,3.1725,0.99767,0.88968,3.426,79.8,-0.2652,0.0144,0.2796,1383.3728,0.168334,-403.140696,-403.130611,-403.129667,-403.176733,36.433,-1921.3378041411,-1932.7848233191,-1944.046727342,-1787.7028599921
gdb_77594,OC1C2(O)CC2C11CC1,2.71609,1.42547,1.21386,1.3233,76.13,-0.2295,0.071,0.3005,1099.599,0.15771,-422.971111,-422.962316,-422.961372,-423.004088,34.203,-1827.1926288711,-1838.560581915,-1849.229489933,-1698.3750713151
gdb_13047,N=COC1CCC1=O,4.27365,1.37689,1.0954,3.7291,64.69,-0.2448,-0.0417,0.2031,1047.9916,0.117426,-399.795748,-399.787799,-399.786855,-399.829183,27.6,-1472.737267622,-1481.080627286,-1489.378178793,-1373.082563332
gdb_96972,CN=C1OC2CC1C=C2,3.60591,1.36253,1.29566,2.4664,78.99,-0.2374,-0.0109,0.2265,1058.1169,0.149628,-401.956092,-401.948618,-401.947674,-401.988539,29.046,-1805.839752619,-1817.148092308,-1827.224004321,-1683.323012932
gdb_28531,c1c(c(cnc1O)N)O,3.23761,1.3589,0.95819,2.1759,72.94,-0.192,-0.0035,0.1885,1141.9714,0.114627,-454.014926,-454.00714,-454.006196,-454.046752,30.678,-1557.821212932,-1566.266856563,-1574.563780561,-1454.407102223
gdb_65976,CC1(CCC1=O)C1CC1,2.25625,1.45666,1.32961,2.5197,81.99,-0.2361,-0.0197,0.2164,1129.1105,0.181224,-387.090981,-387.081732,-387.080788,-387.125208,34.974,-2038.74536555,-2051.6061625051,-2063.461062533,-1897.597256144
gdb_106243,CC1N2C(=O)CC12CO,2.41812,1.46554,1.09388,3.638,72.24,-0.2474,-0.0118,0.2356,1143.3754,0.14647,-439.067227,-439.058423,-439.057479,-439.100718,32.937,-1738.902112571,-1749.375237781,-1759.451149794,-1616.784468608
gdb_124056,C1c2c([nH]nn2)N=CO1,3.93006,1.66577,1.17854,2.8676,65.65,-0.2301,-0.0372,0.1929,934.5966,0.093447,-448.93015,-448.923871,-448.922927,-448.96134,23.477,-1344.0910200231,-1351.70458672,-1358.815518708,-1253.288585196
gdb_56020,CC(=O)CC1CCCC1,3.89316,0.83283,0.74987,2.4201,85.83,-0.2414,-0.0079,0.2335,1611.3207,0.205372,-388.337158,-388.327071,-388.326127,-388.374577,36.021,-2192.881028729,-2206.99307863,-2220.033970668,-2040.364966279
gdb_78251,CC1C2C(O)C2C1C=O,2.06747,1.73684,1.47756,3.3189,75.19,-0.2451,-0.0409,0.2042,1019.9334,0.158606,-423.002983,-422.994465,-422.993521,-423.035889,32.646,-1847.192595719,-1858.734368756,-1869.403276774,-1718.330485024
gdb_49998,O=CC1NC11CN2CC12,3.53094,1.08856,1.0112,2.4084,74.66,-0.2385,-0.0308,0.2078,1202.9803,0.135655,-417.932903,-417.925088,-417.924144,-417.965656,29.624,-1642.6842750741,-1652.8894539411,-1662.372369949,-1526.736927108
gdb_81573,C[NH+]1C2CC1C2C([O-])=O,2.7806,1.49355,1.34476,10.5733,72.39,-0.1825,0.0127,0.1952,1021.9282,0.148396,-438.99721,-438.988966,-438.988022,-439.03081,30.517,-1694.9658149181,-1705.7903451681,-1715.866257181,-1572.916569436
gdb_129968,C1CC1c2nc(on2)N,5.72062,0.97529,0.89213,2.3897,72.29,-0.2346,0.0063,0.2408,1291.7057,0.125853,-434.0679,-434.060002,-434.059058,-434.1014,29.557,-1578.791936203,-1588.05585157,-1596.945771573,-1469.690711427
gdb_62859,CC1(C)C2CC1C1CC21,2.68827,1.76604,1.38359,0.1436,88.45,-0.246,0.0975,0.3435,1051.6128,0.20814,-351.102454,-351.094563,-351.093619,-351.134192,33.647,-2182.2780091561,-2197.7686963301,-2210.809588368,-2026.453091749
gdb_51756,O=CCC1OCC1C#C,2.6865,1.04986,0.81183,3.4357,75.27,-0.2469,-0.0248,0.2222,1373.626,0.13309,-421.776443,-421.767131,-421.766186,-421.812373,32.401,-1705.379326773,-1714.6457521761,-1724.128040675,-1591.785765066
gdb_111934,OCC1C=C2CN3C1C23,4.0152,1.22405,1.13787,1.6152,78.98,-0.2086,-0.0348,0.1738,1107.6314,0.147855,-401.811497,-401.80389,-401.802945,-401.843629,29.88,-1715.105088764,-1726.3299697561,-1736.40525426,-1592.3906837421
gdb_111892,CCC1C=C(C)C2CC12,2.70044,1.20194,0.92832,0.2694,92.22,-0.2165,0.0282,0.2447,1378.0763,0.206142,-351.166893,-351.157659,-351.156715,-351.200704,35.797,-2222.7140616071,-2237.3620041941,-2250.402896232,-2068.189970357
gdb_34971,C#CC1C2CC3CN2C13,4.16296,1.36566,1.30154,1.3428,81.05,-0.2336,0.0408,0.2745,1017.9214,0.149913,-364.723675,-364.716862,-364.715917,-364.754679,28.433,-1796.6718461291,-1808.3955967761,-1818.47088128,-1673.5056346271
gdb_27078,NC1=C(OC=N)N=CN1,3.41307,1.14677,0.86229,3.6935,71.75,-0.2085,0.0189,0.2274,1264.6252,0.114147,-450.151069,-450.142359,-450.141415,-450.187507,30.042,-1482.37706088,-1490.242258686,-1498.539182684,-1381.496831513
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_43527,O=C1CC(C#C)C(=O)N1,2.93107,1.30739,0.95957,1.4538,68.94,-0.2629,-0.0269,0.236,1150.8858,0.100864,-436.732449,-436.724516,-436.723571,-436.765692,29.188,-1529.5111443971,-1536.97661897,-1544.679919454,-1433.979801746
gdb_111893,CCC1C=C(C)C2NC12,2.71703,1.22621,0.94541,1.4504,88.79,-0.2233,0.0216,0.245,1345.2546,0.194835,-367.205962,-367.196872,-367.195928,-367.239679,34.93,-2098.6260393841,-2112.4751630141,-2124.923059047,-1950.4203362551
gdb_46710,N=C1OCC2C3CC2C13,3.18274,1.70379,1.28592,3.3935,78.03,-0.2503,0.0265,0.2768,991.2865,0.151241,-401.921351,-401.914674,-401.91373,-401.952511,27.107,-1784.03946245,-1795.847926812,-1805.923838825,-1660.71511868
gdb_32611,CCn1cc(oc1=O)O,2.87655,1.26595,0.93664,3.0477,67.3,-0.196,0.048,0.244,1225.5782,0.123302,-475.077111,-475.068134,-475.06719,-475.111658,31.801,-1608.7711786781,-1617.358011834,-1626.247931837,-1500.431122319
gdb_121439,COC(=NCCO)C#C,2.25126,1.00599,0.73261,2.8126,80.96,-0.251,-0.0388,0.2122,1530.2724,0.144125,-439.027987,-439.017505,-439.016561,-439.064807,36.13,-1714.278659411,-1723.6988245191,-1733.7747365321,-1594.249992909
gdb_83535,CC1C2CCC1C2(C)C,2.55129,1.54166,1.23999,0.0979,92.05,-0.2734,0.0832,0.3566,1174.9405,0.230208,-352.354334,-352.345154,-352.34421,-352.387303,37.272,-2339.992356162,-2356.4512897231,-2370.678173771,-2171.568940562
gdb_14694,C(CO)C#CCC#N,5.30403,0.69996,0.62555,2.5411,69.89,-0.2698,0.0173,0.2872,1673.6619,0.117177,-362.640763,-362.631478,-362.630534,-362.677499,30.646,-1512.15863802,-1519.664273169,-1527.961824676,-1414.8313646111
gdb_76346,CC1C(O)C(C)C1C=O,1.80873,1.63084,1.10168,3.8322,79.02,-0.2369,-0.0163,0.2206,1208.5237,0.180353,-424.226034,-424.21603,-424.215086,-424.260878,36.837,-1986.8164857641,-1999.202885915,-2011.057785943,-1845.799525739
gdb_24050,C#CCCc1ccco1,6.63232,0.73846,0.69301,0.8291,81.97,-0.2188,0.0146,0.2334,1582.0518,0.135572,-384.689154,-384.680635,-384.67969,-384.723351,31.318,-1787.280546435,-1797.0452139841,-1806.527502483,-1672.8555353031
gdb_94959,CC1OCC2C1OC2=O,3.62182,1.35718,1.17122,4.4457,67.31,-0.2661,0.005,0.271,1063.9579,0.13701,-458.998509,-458.990956,-458.990012,-459.030662,28.703,-1708.0518876041,-1718.421473829,-1727.904389837,-1591.8322007321
gdb_100384,OCC(O)(CC=O)C#N,2.70575,1.05689,0.90653,3.9493,65.6,-0.2625,-0.0389,0.2236,1287.8871,0.120835,-475.030357,-475.020494,-475.01955,-475.065954,34.325,-1579.4326228921,-1587.463483074,-1596.353403077,-1471.751450983
gdb_87731,CC1NC11CC(O)C=C1,3.09658,1.15409,0.98245,2.3214,82.83,-0.2269,0.0026,0.2295,1269.3178,0.171232,-403.135959,-403.127119,-403.126175,-403.170092,33.916,-1918.3652940081,-1930.5935618911,-1941.855465914,-1783.535572723
gdb_36825,C(C#CC1CC1)C1CN1,4.5265,0.62336,0.58454,1.3831,90.31,-0.2316,0.0476,0.2792,1947.8171,0.171133,-365.942519,-365.933145,-365.932201,-365.978709,33.906,-1933.6558058111,-1945.5496113971,-1956.81151542,-1800.3728942111
gdb_98376,CCC(=N)N(C=O)C=O,2.97579,1.01914,0.8307,3.8164,72.78,-0.265,-0.0502,0.2148,1386.4918,0.133388,-455.182457,-455.17268,-455.171736,-455.21821,33.494,-1662.605803297,-1671.579181997,-1681.062098005,-1548.284958659
gdb_87828,CC1NC11CC2CC12O,2.85209,1.34199,1.14856,2.4975,79.73,-0.2255,0.0622,0.2877,1161.0127,0.170182,-403.091477,-403.082673,-403.081729,-403.124513,34.293,-1890.45243867,-1902.7032968771,-1913.9652009,-1754.934340012
gdb_38256,C1N2CC11OCOC1C2,3.35246,1.77224,1.46369,0.8495,70.23,-0.2325,0.0792,0.3117,917.8693,0.151069,-439.026505,-439.020015,-439.019071,-439.057269,26.753,-1713.348691073,-1725.273872109,-1735.349784122,-1589.519830067
gdb_77167,CN1C(CC1=O)C1CC1,3.33278,1.07669,0.86631,3.9075,81.45,-0.2379,0.0415,0.2794,1355.4231,0.170766,-403.162458,-403.153264,-403.15232,-403.197049,33.443,-1934.993654999,-1946.999784696,-1958.261688719,-1800.451332836
gdb_68026,CC12CC(O)(C1)C1CC21,2.52426,1.74987,1.30993,1.3689,81.49,-0.2438,0.0782,0.322,1052.4492,0.183334,-387.057987,-387.050106,-387.049161,-387.089472,33.419,-2018.0413336041,-2031.7605628711,-2043.61483539,-1875.17259452
gdb_31956,CCc1cnc(o1)CC,3.22442,1.00279,0.8429,1.8149,83.07,-0.2235,0.0123,0.2358,1461.9965,0.171043,-403.205148,-403.195733,-403.194789,-403.240705,33.672,-1961.782014209,-1973.6494644171,-1984.91136844,-1827.84586574
gdb_51237,O=CCC12CNC1CO2,3.42013,1.13924,0.9867,3.2816,72.45,-0.2311,-0.0269,0.2042,1212.2967,0.146826,-439.039037,-439.030573,-439.029629,-439.073422,30.775,-1721.2126338611,-1731.899112131,-1741.975024144,-1599.655982944
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_122401,CCOCC1CC(=O)O1,5.97973,0.63855,0.61258,4.1831,73.41,-0.2709,0.0105,0.2814,1821.5661,0.157577,-460.184852,-460.175355,-460.174411,-460.220658,33.146,-1824.6411772771,-1835.5679914941,-1846.2368995121,-1697.3428190101
gdb_1444,CCC(=O)CC=O,6.35729,1.28907,1.1888,2.6304,59.13,-0.2494,-0.0377,0.2117,1001.3994,0.121749,-345.687338,-345.679064,-345.67812,-345.721263,27.528,-1457.1612392241,-1465.300658463,-1473.598837479,-1360.5637587821
gdb_47104,O=C1NCC2CCCN12,2.62197,1.79389,1.21728,4.0325,74.85,-0.2349,0.0648,0.2997,1039.3302,0.164103,-419.273524,-419.266042,-419.265098,-419.305676,29.057,-1856.084398249,-1868.2756431011,-1878.944551119,-1726.388955602
gdb_57675,CC(O)(CC=O)CC#N,4.32371,0.79293,0.78969,3.0112,73.06,-0.2593,-0.0376,0.2217,1457.9273,0.14362,-439.109336,-439.099093,-439.098149,-439.145053,36.189,-1765.3258890521,-1774.8960288111,-1784.971940824,-1644.605080123
gdb_22992,CC(C)C1CCC1=NO,2.56824,1.11436,0.81725,0.7182,86.72,-0.2409,0.0083,0.2492,1452.4765,0.192186,-404.308206,-404.298064,-404.29712,-404.343418,37.747,-2026.1092168171,-2039.2975734701,-2051.745469503,-1878.5856159711
gdb_106873,CCC12CC1(CC2)C=O,2.17137,1.46496,1.0441,2.8618,85.21,-0.2399,-0.0223,0.2176,1238.0209,0.181527,-387.087955,-387.07868,-387.077736,-387.122127,34.64,-2036.8465233161,-2049.6910050371,-2061.545905065,-1895.6639009151
gdb_132843,c1c(c(ncn1)C=O)F,3.16203,1.53166,1.03184,1.6851,65.11,-0.2661,-0.0998,0.1664,1026.1921,0.077951,-476.819906,-476.812991,-476.812047,-476.85175,24.85,-1339.227197764,-1345.553743502,-1352.071679485,-1255.968048626
gdb_9602,CC1(CO)CC1C#C,4.77627,1.18926,1.10639,1.5917,75.39,-0.2407,0.0473,0.2879,1110.3652,0.151084,-347.756505,-347.747325,-347.746381,-347.789891,33.813,-1733.049336128,-1743.287145463,-1753.363684985,-1613.87157183
gdb_107682,OCC12CC1OCOC2,3.15923,1.27464,1.07271,1.0575,70.65,-0.2516,0.0675,0.3191,1151.6233,0.160318,-460.136015,-460.127807,-460.126863,-460.16883,31.557,-1793.9955202441,-1805.7311935621,-1816.4001015801,-1664.820282558
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_35786,N#CC1CC2OC2CO1,3.87367,1.19882,1.00951,4.8466,68.94,-0.2823,0.0099,0.2922,1136.6326,0.125476,-437.874765,-437.86732,-437.866376,-437.906921,28.167,-1618.4730953271,-1628.02189978,-1636.911819783,-1508.888688621
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_26428,CC(C=O)C1=NC=CN1,3.52051,1.07277,1.03465,2.0659,75.79,-0.2264,-0.0306,0.1958,1213.7791,0.136331,-418.060511,-418.051861,-418.050917,-418.095383,30.793,-1722.7594435461,-1732.440652398,-1741.923568406,-1608.141787151
gdb_27587,c1cnc(cc1N)C#N,3.51043,1.23167,0.9122,7.3199,79.91,-0.2476,-0.0519,0.1956,1184.1799,0.103854,-395.80706,-395.799669,-395.798725,-395.838847,28.259,-1552.13096132,-1559.936545771,-1567.640473764,-1455.581799071
gdb_112165,CC1(C)C(CO)CC1=O,2.32814,1.19639,1.03308,2.8851,79.02,-0.2331,-0.0149,0.2182,1281.9192,0.179585,-424.235874,-424.225609,-424.224665,-424.271104,37.622,-1992.9911743241,-2005.2137946261,-2017.0686946541,-1852.216432773
gdb_122296,OCCOC12CN(C1)C2,4.35792,0.84917,0.81914,1.1555,76.37,-0.2486,0.0737,0.3223,1463.7016,0.171283,-440.191908,-440.183273,-440.182329,-440.226504,32.34,-1816.7979422861,-1829.154222005,-1840.416126028,-1682.002733996
gdb_93700,CC1(CC(O)CN1)C#N,2.99023,1.22625,1.12991,4.955,74.97,-0.2459,0.0362,0.2822,1152.4333,0.160128,-419.221757,-419.212824,-419.21188,-419.255372,33.971,-1823.6001398461,-1834.880869139,-1845.5497771571,-1694.8227428661
gdb_56142,CC(=O)NCC(C)(C)O,3.13315,0.84661,0.79524,3.1388,80.34,-0.2384,0.0386,0.277,1571.2218,0.190721,-441.533639,-441.522287,-441.521342,-441.571313,40.636,-2030.894600451,-2043.323043705,-2055.770312229,-1884.659903091
gdb_100812,CCC(O)C(O)CC#C,3.87399,0.76725,0.67447,0.7628,81.45,-0.2491,0.0497,0.2989,1691.1242,0.178285,-424.191782,-424.180557,-424.179612,-424.2284,40.478,-1965.323047496,-1976.943259158,-1988.797531677,-1825.419288437
gdb_74143,CC1(O)CC(=O)C=C1N,2.58223,1.40255,1.1186,5.2186,76.98,-0.2181,-0.0148,0.2033,1128.1676,0.147268,-439.135888,-439.127034,-439.12609,-439.168877,34.571,-1781.9875080201,-1792.42925778,-1802.505169793,-1659.554854539
gdb_10620,CC1NC1(CN)C#N,2.52547,1.79831,1.26684,4.2303,69.98,-0.2469,0.0223,0.2691,1009.9038,0.142447,-360.025634,-360.016816,-360.015872,-360.059008,31.553,-1592.450924606,-1602.026084437,-1611.509627954,-1479.282814001
gdb_41785,C1OC2CCOC=NC12,2.63946,1.75696,1.2765,1.0869,72.66,-0.2402,0.0187,0.2589,1004.2761,0.150254,-439.068889,-439.061465,-439.06052,-439.101155,28.346,-1739.9450325291,-1751.2841201591,-1761.359404663,-1617.058690041
gdb_132884,[O-]C1=CC(F)=CNC1=[NH2+],3.27218,1.33269,0.94755,6.2923,73.22,-0.1803,-0.0319,0.1484,1116.6862,0.10167,-478.013914,-478.006452,-478.005508,-478.045582,29.327,-1460.6263439221,-1468.3867477251,-1476.0906757181,-1363.885791428
gdb_108399,OCC12CNC1C2C#N,2.3298,1.38747,1.08676,4.8592,73.14,-0.2359,0.0276,0.2635,1147.0281,0.136427,-417.960471,-417.951918,-417.950974,-417.994059,31.481,-1659.983443186,-1669.725520411,-1679.208436419,-1544.560065235
gdb_98569,CNC(=O)C1=NCCN1,4.13121,1.02168,0.83445,1.5328,76.36,-0.2204,-0.0241,0.1963,1378.4626,0.149686,-435.318187,-435.30919,-435.308245,-435.352605,31.857,-1735.506661372,-1745.858049836,-1755.93333434,-1613.610528086
gdb_106630,COC12CC(OC1)C2O,2.73127,1.4525,1.29161,2.273,70.41,-0.2434,0.0689,0.3124,1067.6221,0.159347,-460.123117,-460.114874,-460.11393,-460.155909,31.978,-1785.9019091621,-1797.6156196651,-1808.284527683,-1656.712238769
gdb_7228,CC(=O)C(=N)NC=N,4.77064,1.30732,1.03257,2.0758,66.23,-0.2476,-0.0634,0.1842,1089.4325,0.118755,-396.016701,-396.008317,-396.007373,-396.050056,29.275,-1450.51215386,-1458.5819196,-1466.879471107,-1350.447058684
gdb_41528,C1CC2=CCCCOC12,2.69821,1.57434,1.08335,1.2006,85.65,-0.225,0.0208,0.2457,1157.9741,0.184752,-387.081623,-387.073667,-387.072723,-387.114197,31.536,-2032.873136328,-2046.5453024201,-2058.400202448,-1890.6877545451
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_58542,CC(O)C1(C)CNC1=O,2.08038,1.46361,1.41176,2.3651,74.9,-0.2458,0.0298,0.2755,1101.2469,0.169871,-440.313322,-440.303638,-440.302694,-440.3474,36.291,-1892.9863200121,-1904.68434279,-1915.946246813,-1757.8660620601
gdb_598,CC1CC1C#C,6.06795,2.83481,2.21906,0.8753,59.69,-0.24,0.0508,0.2907,602.7793,0.118547,-233.255379,-233.248816,-233.247872,-233.285091,24.264,-1363.302835567,-1371.62799747,-1379.33380799,-1273.700825457
gdb_123958,c1c2c(no1)OCCO2,3.60565,1.66548,1.17549,4.3073,63.3,-0.2354,-0.0043,0.231,962.8358,0.103507,-473.799151,-473.792811,-473.791867,-473.829951,24.822,-1434.691396952,-1443.155865853,-1450.859793846,-1337.371026142
gdb_128069,CNC(=O)c1c[nH]nc1,4.57803,1.0022,0.8265,1.3923,73.63,-0.2453,-0.005,0.2403,1334.5337,0.126419,-434.120923,-434.1123,-434.111356,-434.155824,30.085,-1612.06434591,-1620.873317252,-1629.763237255,-1503.842261243
gdb_49139,O=CC1=CC(CC1)C#N,4.55382,0.88656,0.78115,2.2378,78.44,-0.2668,-0.0757,0.1912,1388.4579,0.124786,-400.791143,-400.782922,-400.781978,-400.824616,29.57,-1702.675390492,-1711.73787547,-1720.627795473,-1594.1734368111
gdb_40165,C1CC11CCC2CC1O2,2.98292,1.55317,1.35975,1.5877,81.01,-0.2362,0.0845,0.3207,1044.9876,0.185291,-387.069862,-387.062468,-387.061523,-387.101428,30.73,-2025.4930029791,-2039.5178291291,-2051.372101648,-1882.6750921241
gdb_31664,CNc1cn(cc1N)C,2.94146,1.18974,0.90206,1.7109,85.55,-0.1687,0.0528,0.2215,1341.6214,0.172025,-399.342146,-399.332306,-399.331362,-399.376872,36.069,-1886.874382352,-1898.4745137261,-1909.736417749,-1752.056583738
gdb_95302,CC1CCC2CCC1O2,2.55473,1.65303,1.43251,1.3983,83.09,-0.2382,0.0729,0.3111,1062.3875,0.209746,-388.325245,-388.317393,-388.316449,-388.357058,32.458,-2185.4055140121,-2200.9200465281,-2213.960938566,-2029.3716361081
gdb_31274,COc1cc[nH]c1CO,2.58728,1.27024,0.87816,0.9732,77.38,-0.179,0.0414,0.2204,1307.2179,0.147674,-439.098545,-439.08928,-439.088335,-439.133336,33.423,-1758.5544394331,-1768.738282994,-1778.813567498,-1637.2525571701
gdb_116649,CNC=[NH+]C(C)C([O-])=O,3.5515,0.73766,0.66429,7.3379,79.39,-0.2316,0.0082,0.2398,1720.0614,0.157694,-456.388813,-456.378418,-456.377474,-456.42554,35.829,-1791.7534305871,-1802.1161142131,-1812.785022231,-1664.672817943
gdb_18478,CCN1C2CC(O)C12,3.37007,1.6362,1.4304,2.2181,71.79,-0.2268,0.0675,0.2944,970.9552,0.165081,-365.009468,-365.001325,-365.000381,-365.042017,30.862,-1742.8391040371,-1754.6155654401,-1765.285100967,-1616.142526901
gdb_100078,CC(C)(CO)NC(=O)N,3.21563,0.93345,0.86525,3.3165,75.45,-0.2462,0.0529,0.2991,1418.3683,0.180818,-457.584841,-457.574045,-457.573101,-457.620145,40.189,-1914.420144925,-1926.30830293,-1938.1632029581,-1773.075625202
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_27682,Cc1c(oc(n1)N)C#N,2.85711,1.36146,0.92787,4.9539,74.88,-0.2266,-0.0297,0.1969,1180.0104,0.101757,-432.930364,-432.92211,-432.921166,-432.963226,29.989,-1492.829478293,-1500.092894968,-1507.7968229611,-1396.698864547
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_58142,CC(C)C(C)(C=O)C=O,1.77551,1.5334,1.12328,2.0375,79.49,-0.2543,-0.0608,0.1935,1222.0829,0.177671,-424.252155,-424.241161,-424.240217,-424.288424,38.898,-2003.2076483531,-2014.9728145941,-2026.827714622,-1863.0848886531
gdb_45477,N=C1OC2CCC3C2N13,2.92835,1.85235,1.65849,4.3509,71.68,-0.2506,0.0261,0.2767,883.6311,0.139791,-418.012304,-418.005915,-418.004971,-418.043053,26.208,-1692.509117183,-1703.609123884,-1713.092039892,-1575.304241181
gdb_39114,C1C2OCC12C1CCC1,3.79571,1.0559,0.99019,1.9059,82.51,-0.2278,0.073,0.3008,1288.0786,0.18341,-387.031467,-387.023339,-387.022394,-387.064734,31.705,-2001.3997949241,-2014.964029468,-2026.818301987,-1859.649276878
gdb_113489,COC1CC11CC=CC1,2.67732,1.2822,1.09989,1.0194,83.92,-0.2296,0.0288,0.2584,1214.3328,0.182482,-387.075542,-387.066796,-387.065852,-387.109137,33.46,-2029.057254099,-2042.233688081,-2054.088588109,-1887.512559005
gdb_99635,CCC(C#C)C1OC1C,2.23297,1.10162,0.86343,1.222,84.81,-0.2587,0.0478,0.3065,1449.0321,0.179199,-387.045653,-387.035145,-387.0342,-387.081693,38.005,-2010.3016375981,-2022.3724007221,-2034.226673241,-1870.291202009
gdb_41913,C1CC2CN3C1C3CO2,2.22369,2.14607,1.80471,1.3478,76.51,-0.2122,0.0712,0.2833,908.6034,0.175503,-403.133477,-403.126431,-403.125487,-403.165288,28.373,-1916.8078166701,-1930.1618356991,-1941.423739722,-1780.521019487
gdb_39243,C1C2CCC3CC=C1C23,2.57166,2.09434,1.47912,0.5763,86.75,-0.219,0.0138,0.2328,965.0028,0.186821,-349.94912,-349.942328,-349.941384,-349.979982,29.037,-2086.402164064,-2100.8053781411,-2112.660278169,-1943.3985105451
gdb_64921,OC1(CC1(O)C#N)C=O,2.34493,1.46757,1.08541,3.41,65.44,-0.271,-0.0572,0.2138,1085.6214,0.097344,-473.813305,-473.804365,-473.80342,-473.846824,32.365,-1443.5731593381,-1450.4061048391,-1458.1094053231,-1347.958985499
gdb_25593,N=COCC1=CNC=N1,6.40014,0.77084,0.69096,2.0767,73.61,-0.2264,0.0208,0.2472,1544.8654,0.12571,-434.095943,-434.087435,-434.086491,-434.131916,29.286,-1596.38917109,-1605.2703059671,-1614.16022597,-1488.839776071
gdb_90207,CC1OC23CC4C2NC134,3.09848,1.77087,1.54965,1.209,75.8,-0.2139,0.0444,0.2582,928.221,0.147748,-401.769079,-401.762037,-401.761092,-401.800037,29.05,-1688.487412002,-1700.0668355791,-1710.142120083,-1565.036311414
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_77670,CC12COCC1(C)C2O,2.19218,1.58285,1.33603,1.5738,78.25,-0.2382,0.066,0.3043,1098.3273,0.181619,-424.221023,-424.211649,-424.210705,-424.254346,35.714,-1983.6720381651,-1996.4537689861,-2008.308669014,-1841.700636951
gdb_87992,CC1NC11COC1(C)C,2.61198,1.23966,1.19529,1.9975,82.13,-0.2398,0.067,0.3068,1221.8257,0.191847,-404.318632,-404.308706,-404.307762,-404.352999,37.384,-2032.651625651,-2045.975524248,-2058.423420281,-1884.5977797
gdb_84380,CC1C=CC(O)C11CN1,1.97423,1.84438,1.23158,3.1265,79.86,-0.2359,0.0081,0.244,1099.9055,0.171556,-403.128601,-403.11993,-403.118986,-403.16249,33.687,-1913.7480827861,-1926.0823996901,-1937.344303713,-1778.7652493051
gdb_110175,OCC1C(CC1=O)C#C,2.69794,1.13736,0.85585,2.7354,75.84,-0.2549,-0.0367,0.2182,1314.529,0.13362,-421.794625,-421.785555,-421.784611,-421.828846,33.384,-1716.7886954111,-1726.2069779921,-1735.689894,-1602.1227208231
gdb_32468,CCc1coc(=NC)[nH]1,4.78994,0.88723,0.78901,3.6098,82.09,-0.1826,0.035,0.2175,1503.2528,0.158287,-419.234471,-419.224585,-419.223641,-419.270441,34.59,-1831.5782892721,-1842.261002488,-1852.929910506,-1704.278675987
gdb_7141,CCNC(=O)NCC,6.44101,0.81201,0.75562,3.5388,74.87,-0.2361,0.0688,0.3049,1577.6554,0.176173,-382.36963,-382.35938,-382.358436,-382.406727,35.103,-1819.897209237,-1831.239434412,-1842.501965944,-1689.060955228
gdb_83919,OC1C2OCCC12C#N,2.65279,1.48696,1.21685,3.7447,69.42,-0.2639,0.0222,0.2862,1038.789,0.125489,-437.879305,-437.871642,-437.870698,-437.911451,29.292,-1621.3219861871,-1630.7339936781,-1639.623913681,-1511.731304391
gdb_80449,CC1C2CC(C)=CC12C,2.32967,1.39754,1.16578,0.2461,92.32,-0.2134,0.0283,0.2417,1238.1882,0.205159,-351.17291,-351.163393,-351.162449,-351.206401,36.986,-2226.48978326,-2240.9601408001,-2254.001032838,-2071.7648891301
gdb_99395,C(COC=O)C(=O)CO,6.76169,0.52563,0.50446,4.1523,67.54,-0.2617,-0.0273,0.2344,2055.2702,0.131841,-496.122798,-496.11236,-496.111416,-496.161085,34.061,-1649.3685009421,-1657.9270961931,-1667.410012201,-1536.7419306041
gdb_58470,CC(C)C1(O)CC1(C)C,2.33654,1.21468,1.10416,1.2391,89.2,-0.2472,0.0671,0.3143,1326.986,0.225463,-389.492427,-389.481167,-389.480223,-389.52761,43.015,-2289.9711037361,-2305.1241910681,-2319.351075116,-2122.68096939
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_26337,CN(C)c1cc([nH]c1)O,4.00903,1.01731,0.83278,0.6275,79.84,-0.1612,0.0708,0.232,1375.7437,0.158775,-419.221974,-419.212318,-419.211374,-419.25633,35.708,-1823.736309299,-1834.563349585,-1845.232257603,-1695.423896488
gdb_62200,OC(CCCC#C)C#C,5.37367,0.5711,0.53149,1.6599,84.58,-0.2592,0.0289,0.2882,2001.688,0.155155,-385.819077,-385.808395,-385.807451,-385.855581,38.264,-1868.465778328,-1878.650249398,-1889.319157416,-1742.117468687
gdb_31425,COc1ccoc(=O)c1,3.11097,1.29291,0.91868,4.6432,72.12,-0.2311,-0.0403,0.1907,1197.4576,0.113107,-457.819723,-457.812047,-457.811103,-457.852088,28.676,-1596.2046834441,-1604.7199805741,-1613.0169045721,-1493.4889902521
gdb_8084,CC12CC(C1)COC2,3.41443,2.11296,1.69781,1.3655,74.21,-0.2443,0.0833,0.3276,857.7847,0.179197,-349.000338,-348.993223,-348.992279,-349.031061,28.897,-1885.7141182111,-1899.0248391191,-1910.287370651,-1751.4943356741
gdb_76208,CC1(O)CC(C)(O)C1O,2.29263,1.3492,1.25023,1.8752,74.88,-0.2456,0.0631,0.3087,1162.7979,0.178268,-461.352086,-461.341582,-461.340638,-461.38625,40.168,-1929.2393974691,-1941.311415611,-1953.166315639,-1787.5397076521
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_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_49066,O=CC12CCC1OCC2,2.42989,1.60382,1.26639,2.767,75.35,-0.2468,-0.0266,0.2202,1059.4393,0.160047,-423.033365,-423.025387,-423.024442,-423.06642,30.34,-1866.2575741571,-1878.1382020541,-1888.806482563,-1737.4889623031
gdb_78616,OC1C2C3C(O)C2(O)C13,3.08281,1.39593,1.14085,0.9193,68.04,-0.2475,0.0626,0.31,1071.3799,0.134704,-458.875223,-458.867087,-458.866143,-458.907418,31.903,-1630.6888130301,-1640.6925615081,-1650.1754775161,-1514.4954815361
gdb_110959,COC1C2CC1(O)C2=O,2.90183,1.28264,1.09759,1.9747,69.55,-0.2412,-0.0021,0.2391,1145.8366,0.133826,-458.910237,-458.90137,-458.900426,-458.94405,32.16,-1652.6604131561,-1662.205452555,-1671.688368563,-1537.482391224
gdb_10588,CC1NC1(C=O)C#N,2.72066,1.85107,1.31029,4.9202,64.14,-0.275,-0.052,0.223,937.1145,0.105644,-378.715376,-378.707267,-378.706322,-378.748049,28.397,-1410.374795693,-1417.729201173,-1425.433129166,-1316.875327184
gdb_102587,CCC(CO)C1CCC1,2.05105,1.11948,0.7742,1.3936,89.32,-0.2611,0.0791,0.3402,1560.7557,0.228323,-389.480127,-389.46948,-389.468536,-389.516219,39.248,-2282.252743036,-2297.790493385,-2312.017377433,-2115.533014371
gdb_118965,CCOC1(C)CCC1C,2.41864,1.12168,0.97024,0.9259,89.33,-0.2395,0.0825,0.322,1422.5768,0.226749,-389.488425,-389.477704,-389.47676,-389.524049,40.15,-2287.4598127181,-2302.951127401,-2317.178011449,-2120.446409841
gdb_60116,CC(C)NC1=NCCO1,3.93778,0.90308,0.82724,1.3134,81.65,-0.2113,0.0674,0.2787,1496.1162,0.183032,-420.439225,-420.429474,-420.42853,-420.474687,35.111,-1959.720647144,-1972.2651795631,-1984.120079591,-1818.731297515
gdb_114734,CC1C2CN2CC1CO,2.27367,1.45112,1.08431,2.6142,80.75,-0.2217,0.0737,0.2954,1205.9466,0.195597,-404.322129,-404.313187,-404.312243,-404.355514,34.691,-2034.8460246241,-2048.7873920771,-2061.23528811,-1886.1759648351
gdb_44934,O=C1CC2CC1CC=C2,2.50506,1.80065,1.51679,2.6951,78.8,-0.2334,-0.0133,0.22,964.1076,0.162551,-385.939365,-385.932381,-385.931437,-385.970579,28.874,-1943.9475809201,-1956.4525802721,-1967.12148829,-1814.279748669
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_31801,CCc1ccc(cc1)C,4.34999,0.93565,0.83164,0.078,94.87,-0.2266,0.0058,0.2324,1481.1099,0.183415,-350.040171,-350.030899,-350.029955,-350.07597,34.108,-2143.537486023,-2156.3844777801,-2168.239377808,-2003.631844437
gdb_63181,CC1(C)C2CCOCC12,2.80658,1.32192,1.23303,1.2194,85.45,-0.2396,0.0805,0.3201,1177.4437,0.207115,-388.29185,-388.282997,-388.282053,-388.32461,35.211,-2164.4498509571,-2179.3362469641,-2192.377139002,-2009.0102240761
gdb_126161,CCC(C)N1C=NN=N1,3.73999,0.99422,0.90869,6.1807,76.33,-0.2773,-0.0087,0.2686,1348.2692,0.159721,-415.381424,-415.37244,-415.371496,-415.416666,32.078,-1762.91750951,-1774.165608335,-1784.834516353,-1634.8008795071
gdb_84393,CC1C=CC(C)C1C=O,1.91881,1.75782,1.0304,2.8166,83.92,-0.2316,-0.0186,0.213,1214.6372,0.181488,-387.114563,-387.105196,-387.104252,-387.148837,35.058,-2053.543282788,-2066.3300336811,-2078.184933709,-1912.4246663051
gdb_79587,CN1C2C3OC3(C)C12C,2.16463,1.66647,1.51194,1.66,78.34,-0.2233,0.0706,0.2939,1047.277,0.168547,-403.079647,-403.070583,-403.069639,-403.112653,34.687,-1883.0290072,-1895.116713067,-1906.37861709,-1747.492083272
gdb_57477,CC(C)(C)C1CCC=C1,2.79884,1.16237,1.02764,0.1376,94.02,-0.2329,0.0285,0.2614,1338.135,0.228591,-352.380188,-352.370249,-352.369305,-352.414426,38.946,-2356.215973848,-2372.1986280781,-2386.425512126,-2188.588867169
gdb_126428,CCc1c(c([nH]n1)O)C,2.85688,1.23592,0.93219,2.5919,78.24,-0.2078,0.0432,0.2511,1284.8699,0.158915,-419.241237,-419.231437,-419.230493,-419.276226,35.161,-1835.824015166,-1846.5606941561,-1857.2296021741,-1707.9088155521
gdb_90966,OC1CC2C3CC2(O)C13,2.68498,1.74284,1.44999,2.8723,74.37,-0.2478,0.0664,0.3142,970.7184,0.160982,-422.991737,-422.984336,-422.983392,-423.023141,30.69,-1840.1356295051,-1852.378330095,-1863.047238113,-1710.3310002921
gdb_78576,CC1C2C3C(C#C)N2C13,5.15976,1.06512,1.01954,1.9025,83.42,-0.2333,0.029,0.2623,1215.4086,0.146631,-364.678001,-364.670115,-364.669171,-364.710182,31.018,-1768.0110000631,-1779.0614335531,-1789.137345566,-1645.583366654
gdb_11702,CC1CC2(CC12)C#N,5.53724,1.3405,1.22291,4.4868,74.14,-0.268,0.021,0.289,1010.4648,0.142928,-326.722119,-326.714598,-326.713654,-326.753705,28.586,-1699.5434930731,-1709.9337870951,-1719.417330612,-1585.8696102141
gdb_24957,c1[nH]c2c(n1)[nH]c(=O)o2,5.37721,1.37138,1.09271,3.7903,61.32,-0.2018,0.0135,0.2153,982.169,0.080425,-468.857352,-468.850659,-468.849715,-468.888852,24.908,-1310.680558336,-1317.1457835631,-1323.663719546,-1226.810215432
gdb_43721,O=C1CC2(O1)C1COC21,5.30282,1.07553,1.0305,3.3949,65.67,-0.249,0.0036,0.2526,1132.0743,0.112199,-457.728277,-457.721182,-457.720238,-457.760088,27.09,-1538.8214954301,-1547.701375289,-1555.998299287,-1435.758162252
gdb_107301,OCC12OC1C1OCC21,3.57822,1.27782,1.17307,3.2836,67.61,-0.2419,0.0488,0.2907,1080.7974,0.135125,-458.875896,-458.868078,-458.867133,-458.908477,29.623,-1631.1111265871,-1641.3144229271,-1650.7967114261,-1515.160013567
gdb_34431,C#CC12OCC3C1CC23,3.02664,1.78453,1.30578,1.7747,78.6,-0.2366,0.0367,0.2733,972.4031,0.13664,-384.608485,-384.601519,-384.600575,-384.639559,28.663,-1736.660022914,-1747.39921194,-1756.882127948,-1620.275301175
gdb_67063,OC12C3CC1(C3)CC2=O,2.84394,1.70924,1.48059,3.6409,73.88,-0.233,-0.0263,0.2067,938.9946,0.134858,-421.719397,-421.711895,-421.710951,-421.750938,30.193,-1669.5824483591,-1679.9846650521,-1689.46758106,-1553.2347496511
gdb_62290,OC1(C#N)C2C3C1CN23,2.97409,1.71416,1.37081,3.5997,68.04,-0.2592,0.0044,0.2636,928.2394,0.112964,-416.736236,-416.729049,-416.728105,-416.767658,28.115,-1519.6165824851,-1528.438731516,-1536.735655514,-1416.204981812
gdb_39992,C1OC11CN2C3CC2C13,4.23285,1.41186,1.31547,1.8359,75.73,-0.2326,0.0885,0.3211,1002.3113,0.14952,-401.862154,-401.855592,-401.854647,-401.892956,27.292,-1746.892812177,-1758.7734400741,-1768.848724578,-1623.3438201851
gdb_71226,OC12CC3C(CC13)C=C2,2.79323,1.8414,1.67062,1.2137,78.89,-0.2311,0.0159,0.247,912.4048,0.161105,-385.858644,-385.851754,-385.85081,-385.889225,29.786,-1893.2944269311,-1905.8584121291,-1916.527320147,-1763.2293814831
gdb_63435,CC1(CC(C1)OC=O)C,4.5885,0.73756,0.71308,4.2093,81.43,-0.2747,0.0115,0.2862,1648.2704,0.180253,-424.250264,-424.2405,-424.239555,-424.285516,35.918,-2002.0210288341,-2014.5580311451,-2026.412303664,-1861.260092481
gdb_68847,CC12CC1(O)C1CC1C2,2.39566,1.76696,1.38786,1.286,81.41,-0.2452,0.0799,0.3251,1040.9273,0.182909,-387.081332,-387.072914,-387.07197,-387.113542,34.142,-2032.690531209,-2046.0727881431,-2057.927688171,-1890.27673615
gdb_93765,CC1OCC(C)=CC1=O,2.9111,1.31863,0.94241,3.649,80.94,-0.2288,-0.0495,0.1793,1259.2818,0.158172,-423.064951,-423.05595,-423.055006,-423.098658,33.372,-1886.0780734311,-1897.3167596211,-1907.985667639,-1757.7185974451
gdb_114316,CCC1CC2C(O)C12C,2.20537,1.27468,1.12368,1.3561,86.0,-0.2379,0.0772,0.3151,1285.0364,0.204641,-388.268305,-388.258391,-388.257447,-388.302583,37.779,-2149.6751515521,-2163.8957605101,-2176.936652548,-1995.1880833331
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_127636,Cc1ccnn(c1=O)C,2.48624,1.81431,1.06261,2.3295,79.86,-0.2278,-0.0514,0.1765,1104.4709,0.136664,-418.061043,-418.052604,-418.05166,-418.09422,30.841,-1723.093278334,-1732.906891585,-1742.389807593,-1607.411994184
gdb_15081,CCC(CC)C1CO1,2.21123,1.61212,1.01664,1.7043,78.14,-0.2616,0.0843,0.3458,1231.1704,0.198781,-350.192238,-350.182558,-350.181613,-350.226978,34.91,-2005.790475397,-2019.268741208,-2031.716637241,-1860.720434741
gdb_17731,C1N2C3C4OCC13C24,4.80649,2.51247,2.08783,1.599,63.99,-0.2327,0.0745,0.3071,667.907,0.121159,-362.529105,-362.523915,-362.52297,-362.558022,22.008,-1442.092238098,-1452.167522602,-1460.4644466,-1339.858471818
gdb_14565,C#CCC#CCC#C,7.49847,0.70015,0.68352,0.3546,76.56,-0.2543,0.0312,0.2856,1593.7731,0.103391,-308.163476,-308.154396,-308.153452,-308.19938,31.447,-1498.279393958,-1505.0263707261,-1512.730926228,-1407.6796445381
gdb_65830,CC1(CNC(=O)C1)C#N,3.29676,1.108,1.07761,3.1418,72.81,-0.2587,0.0144,0.2731,1169.8751,0.137008,-418.0737,-418.065219,-418.064275,-418.106792,31.682,-1731.035659747,-1740.8229176201,-1750.305833628,-1615.301037332
gdb_83772,CC1C2COC3CN2C13,2.77771,1.86342,1.66209,0.404,76.98,-0.2158,0.078,0.2938,929.6402,0.174037,-403.096612,-403.089671,-403.088727,-403.127448,29.158,-1893.6746973851,-1907.094604859,-1918.356508882,-1756.776078927
gdb_130555,C#CC(=O)n1cncn1,3.81334,1.33055,0.98638,1.9921,69.19,-0.2898,-0.0881,0.2018,1082.5965,0.078174,-431.66605,-431.658744,-431.657799,-431.698475,25.927,-1327.312684381,-1333.3938741001,-1339.911182574,-1244.278810974
gdb_2686,CC#CCCCO,11.33201,0.7931,0.7551,1.2395,69.68,-0.2409,0.0626,0.3035,1480.7669,0.145999,-309.693494,-309.684126,-309.683182,-309.729923,30.645,-1597.357417477,-1606.588074867,-1616.072245893,-1489.216281471
gdb_76394,NC1C([NH3+])C1(N)C([O-])=O,2.65175,1.25845,1.13625,11.817,69.72,-0.1829,0.0164,0.1993,1145.2231,0.148076,-472.362553,-472.353727,-472.352783,-472.395943,33.465,-1626.670872903,-1637.1289378971,-1647.20484991,-1503.873636693
gdb_90634,CC1CC2N1C2(C)C#C,3.46025,1.11327,1.03534,1.89,86.95,-0.2299,0.0444,0.2743,1261.6765,0.16891,-365.937324,-365.92812,-365.927175,-365.970612,35.656,-1930.395896556,-1942.396378672,-1953.657655186,-1795.2919538381
gdb_52804,CC#CC1(O)CC1C#N,1.92735,1.29055,0.86332,3.1785,79.63,-0.2487,0.0135,0.2622,1351.1506,0.121621,-400.722608,-400.712846,-400.711902,-400.758999,34.113,-1659.669061177,-1667.7645547861,-1676.654474789,-1552.998178758
gdb_124013,C1C=Cc2c(non2)N1,3.76179,1.63834,1.15326,5.5665,71.51,-0.2227,-0.0477,0.175,974.6955,0.103964,-432.8377,-432.831158,-432.830214,-432.868753,25.384,-1434.681984317,-1443.0196964,-1450.723624393,-1337.41620679
gdb_60647,CC([NH+]1CCC1)C([O-])=O,2.97527,1.13011,0.95032,5.1448,75.73,-0.2444,0.0202,0.2646,1291.5227,0.171009,-440.30147,-440.292377,-440.291433,-440.335753,33.435,-1885.5490833441,-1897.6179639411,-1908.879867964,-1750.5574647371
gdb_60046,CC(C)CC1(O)CC1O,2.51514,0.96933,0.89955,1.9622,82.2,-0.2434,0.0653,0.3088,1471.0263,0.202406,-425.41097,-425.400098,-425.399154,-425.446751,40.786,-2102.5228702741,-2116.1416981011,-2129.1825901391,-1948.7229244101
gdb_50393,O=CC1CC(C=O)=CN1,3.68734,0.99538,0.91238,3.5109,76.36,-0.2218,-0.0457,0.1762,1271.0625,0.124278,-437.918995,-437.910784,-437.90984,-437.95258,29.514,-1646.2278183971,-1655.2959509561,-1664.185870959,-1537.5401220521
gdb_73841,CC1=C(C)C2CCC1C2,2.2521,1.72036,1.30872,0.1957,91.13,-0.2111,0.0374,0.2485,1124.9112,0.207956,-351.18747,-351.178929,-351.177985,-351.220053,34.131,-2235.6263143001,-2250.7091206241,-2263.750012662,-2080.3316419981
gdb_115520,CC1(CCC1CO)C#C,2.34115,1.1294,1.00129,1.434,85.02,-0.253,0.0497,0.3027,1321.6771,0.180245,-387.042912,-387.03283,-387.031886,-387.077665,37.841,-2008.5816354291,-2020.9197173871,-2032.774617415,-1867.7635957571
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_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_20655,Cc1ccnoc1=O,3.42573,2.30692,1.39027,4.9975,63.4,-0.266,-0.0817,0.1843,827.4227,0.095415,-398.61434,-398.607544,-398.606599,-398.645405,24.862,-1359.2447348641,-1366.5345069171,-1373.645438905,-1271.473796016
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_59176,CC(C)C1C2CC1(C)C2,2.45489,1.30868,1.02222,0.2169,93.57,-0.2816,0.0862,0.3678,1326.7368,0.22862,-352.320914,-352.311233,-352.310289,-352.354997,38.069,-2319.0210053821,-2335.1655569341,-2349.392440982,-2151.2966348081
gdb_62166,CC(COC=N)OC=O,2.23715,1.00292,0.79616,4.1749,72.21,-0.2672,-0.0031,0.2641,1458.618,0.144772,-476.239876,-476.229762,-476.228818,-476.276842,34.14,-1710.565061149,-1720.21552206,-1730.291434073,-1590.3719872891
gdb_120967,COCC1CC2CC2C1,3.50599,0.92321,0.89086,0.7843,85.65,-0.2504,0.0846,0.335,1455.346,0.207032,-388.280315,-388.271214,-388.27027,-388.314543,34.474,-2157.211534642,-2171.9423084171,-2184.983200455,-2002.693090973
gdb_126523,CCCc1cc(no1)C,5.65011,0.7449,0.69889,2.9267,83.6,-0.2457,0.0014,0.2472,1696.1323,0.170289,-403.168898,-403.159402,-403.158458,-403.204136,34.029,-1939.0348129591,-1950.8514349381,-1962.113338961,-1804.8984891191
gdb_113063,CCN1CC(OC)C1=O,3.1518,0.98981,0.86869,2.6874,78.46,-0.2294,0.0266,0.256,1432.9249,0.169623,-440.29618,-440.286152,-440.285208,-440.332178,34.762,-1882.229560734,-1893.7117204161,-1904.973624439,-1748.314120062
gdb_99777,CCC(C(C)C)C1CC1,1.68067,1.3198,0.90278,0.1076,95.69,-0.2677,0.0812,0.3489,1500.0078,0.250909,-353.554615,-353.543468,-353.542524,-353.590816,42.054,-2465.3278662771,-2482.3295951231,-2497.742471181,-2285.5615979931
gdb_50785,C#CCCC#CCC=O,9.96682,0.42484,0.4206,2.1797,86.02,-0.2505,-0.0305,0.22,2463.1501,0.131707,-384.63947,-384.628984,-384.62804,-384.67845,35.166,-1756.1033892791,-1764.6337466251,-1774.116662633,-1644.6797536941
gdb_33685,C#CC12C3CC4C(C13)N24,3.91747,1.48988,1.39392,2.2283,79.35,-0.2248,0.0255,0.2503,955.7485,0.125292,-363.522117,-363.515477,-363.514532,-363.552896,27.548,-1670.535007021,-1680.5902112371,-1689.479503731,-1560.598567766
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_23662,c1cnc(cc1F)N,3.98079,1.80975,1.2452,1.6172,64.09,-0.2201,-0.0101,0.21,879.1442,0.09746,-402.814884,-402.80854,-402.807596,-402.845188,24.882,-1376.257131363,-1383.830537484,-1390.942096981,-1288.04379867
gdb_113365,COC1CC1(OC)C=O,1.95936,1.40202,1.05077,2.1142,74.72,-0.2405,-0.0256,0.2149,1241.8316,0.155135,-460.130261,-460.120143,-460.119198,-460.165567,35.45,-1790.3848334581,-1800.9219645861,-1811.590245095,-1662.7727206911
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_79404,CC1C2N3CC2(O)C13C,2.4459,1.54816,1.43682,1.8102,79.53,-0.2376,0.0706,0.3082,1060.149,0.169439,-403.065386,-403.056619,-403.055675,-403.098029,34.225,-1874.080101351,-1886.3541773911,-1897.616081414,-1738.315391656
gdb_76273,CC1C(N)C(=N)OC1=O,2.38836,1.63667,1.10821,2.6475,69.7,-0.2539,-0.0154,0.2385,1091.0724,0.136695,-455.196912,-455.188275,-455.187331,-455.230385,31.891,-1671.676445892,-1681.365184852,-1690.84810086,-1555.924880734
gdb_49184,O=CC1=CC2CN3C2C13,3.93924,1.35322,1.19146,4.2516,76.42,-0.2452,-0.0634,0.1817,1032.2308,0.12583,-400.712045,-400.705327,-400.704383,-400.743294,26.577,-1653.0406836101,-1663.046314615,-1671.936234618,-1543.1431499131
gdb_4204,ON=C1C2C3C1CN23,5.35329,1.68876,1.51456,1.3376,64.76,-0.2333,0.0107,0.244,821.6884,0.107914,-378.597348,-378.591085,-378.590141,-378.627638,24.508,-1336.311163441,-1344.823950535,-1352.528506037,-1241.316340985
gdb_31525,CCc1[nH]c(c(n1)O)C,3.18852,1.08622,0.84721,2.7156,81.07,-0.1834,0.0365,0.2199,1397.0606,0.159346,-419.267591,-419.257955,-419.257011,-419.302824,34.837,-1852.361387352,-1863.200977818,-1873.869885836,-1724.599299934
gdb_98904,OCC(=O)C1CCCO1,3.90759,0.95065,0.88298,3.3213,71.96,-0.2478,-0.0271,0.2206,1363.4311,0.159109,-460.178682,-460.169695,-460.168751,-460.213808,32.293,-1820.7694467471,-1832.016290554,-1842.685198572,-1693.04438236
gdb_27637,Cc1cc(c([nH]1)C)C#N,2.99793,1.21623,0.87466,6.5879,84.83,-0.2156,0.0003,0.2159,1298.266,0.136605,-380.94911,-380.940076,-380.939132,-380.983035,32.524,-1789.5301662001,-1798.971039105,-1808.453955113,-1674.574282454
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_85279,CC1CC(=O)N2CC12C,2.43455,1.56355,1.15515,4.2426,78.6,-0.2459,-0.0055,0.2404,1132.4051,0.170501,-403.171391,-403.162645,-403.161701,-403.204583,33.675,-1940.5991928961,-1952.886446625,-1964.148350648,-1805.1789856421
gdb_122923,OCCCCC(O)C#C,5.01353,0.50565,0.47339,0.3621,82.16,-0.2636,0.0328,0.2963,2254.4281,0.179144,-424.182856,-424.17163,-424.170686,-424.220211,39.528,-1959.7219021621,-1971.3414863151,-1983.196386343,-1820.280617236
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_31927,CCc1cnc([nH]1)C=O,4.65742,0.88714,0.78352,6.5087,82.94,-0.2358,-0.0546,0.1812,1446.4214,0.136588,-418.064741,-418.056141,-418.055197,-418.098874,30.752,-1725.4138066161,-1735.1263909181,-1744.6093069261,-1610.3324210701
gdb_71737,OC12CC3C4N3C1C24O,2.717,2.06701,1.52389,2.7363,66.27,-0.2153,0.0448,0.2601,874.2961,0.124669,-437.806071,-437.799076,-437.798132,-437.836918,28.763,-1575.366992081,-1585.198175584,-1594.088095587,-1464.961176094
gdb_102285,C[NH2+]C(CC([O-])=O)C=O,2.73033,1.02574,0.79475,4.2039,70.32,-0.2558,-0.0509,0.2049,1397.8767,0.146313,-476.260856,-476.251319,-476.250375,-476.296073,33.434,-1723.7301999691,-1733.7427335731,-1743.8186455861,-1602.439612868
gdb_118020,COCC(O)C(C)C#C,3.16662,0.90201,0.73244,0.7512,82.16,-0.2583,0.0444,0.3027,1567.5916,0.178745,-424.179712,-424.168695,-424.167751,-424.21624,39.426,-1957.7490138661,-1969.4997474,-1981.354647428,-1817.788778997
gdb_10773,CC1C(O)C(=O)C1O,2.8955,1.99397,1.49579,1.0931,60.52,-0.2578,-0.0365,0.2213,870.1778,0.128507,-420.873592,-420.865094,-420.864149,-420.906263,30.717,-1533.513396799,-1542.400806766,-1551.290726769,-1426.745877994
gdb_93843,CC1OCC(O)CC1O,2.33895,1.5738,1.25893,2.3872,73.96,-0.2454,0.067,0.3124,1101.9421,0.183468,-461.373359,-461.364542,-461.363598,-461.40621,34.771,-1942.5883964261,-1955.719022251,-1967.573922279,-1800.0647872921
gdb_127048,CCOc1c(con1)N,3.19627,1.10623,0.8312,2.9185,72.11,-0.2087,0.0112,0.2199,1359.7181,0.135779,-455.129152,-455.120175,-455.119231,-455.163394,32.328,-1629.156436052,-1638.631821952,-1648.11473796,-1513.887425315
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_81009,CC1CC2(C)CC1C2O,2.43271,1.46551,1.21377,1.4909,84.92,-0.2417,0.0707,0.3123,1173.4769,0.206076,-388.288376,-388.279244,-388.278299,-388.321315,36.428,-2162.2698846911,-2176.9812056871,-2190.021470216,-2006.9425819211
gdb_51231,O=COC12CN3CC1C23,4.77612,1.06181,1.01718,2.8326,69.23,-0.241,-0.0059,0.235,1166.3861,0.124264,-437.815562,-437.808253,-437.807309,-437.847912,27.609,-1581.3226800001,-1590.956825677,-1599.84674568,-1471.86001004
gdb_77873,CC1C2C(C)C(=O)C12C,2.02223,1.60113,1.24687,2.9967,83.78,-0.2304,-0.0072,0.2232,1161.947,0.180626,-387.094649,-387.08487,-387.083926,-387.128841,36.216,-2041.0470685621,-2053.5752857471,-2065.430185775,-1899.8769963411
gdb_26255,CN(C)c1[nH]c(cn1)O,3.95062,1.08558,0.87224,2.3245,76.28,-0.1685,0.0625,0.231,1313.0207,0.147599,-435.287811,-435.278267,-435.277323,-435.32403,34.162,-1716.445447988,-1726.4535890291,-1736.529501042,-1595.679458411
gdb_33773,C#CC12CC(C1)OC=N2,3.86013,1.43063,1.2428,2.1546,74.46,-0.2478,0.005,0.2528,1000.8002,0.125345,-400.705326,-400.698267,-400.697323,-400.736497,28.632,-1648.8244506391,-1658.6161010751,-1667.506021078,-1538.8779712401
gdb_96324,CC1CC(O)CCCO1,2.15877,1.4093,0.94627,1.177,81.73,-0.2426,0.0776,0.3203,1312.123,0.206609,-425.435706,-425.426398,-425.425454,-425.469284,36.386,-2118.0449328981,-2132.645184801,-2145.686076839,-1962.862584707
gdb_80460,CC1C2N1CC(O)C2=O,2.64567,1.46908,1.24122,2.6895,72.28,-0.2441,-0.0394,0.2046,1071.1277,0.147587,-439.07664,-439.068302,-439.067358,-439.109549,31.73,-1744.808854788,-1755.5743991921,-1765.650311205,-1622.3260005871
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_88543,CC1CC1C12CC1OC2,3.3377,1.12414,1.04807,1.9486,82.16,-0.2247,0.0781,0.3028,1248.5835,0.182332,-387.031347,-387.022735,-387.02179,-387.064879,33.335,-2001.324493844,-2014.5850140321,-2026.439286551,-1859.7402656831
gdb_28195,c1coc2c1nc([nH]2)O,5.39515,1.3182,1.05936,1.6358,64.94,-0.1903,0.028,0.2183,1025.257,0.091842,-452.777447,-452.770678,-452.769734,-452.808504,26.163,-1409.143623035,-1416.450337831,-1423.561269819,-1318.617919677
gdb_124322,Cc1cn(nn1)C(=O)C,4.40953,1.09279,0.88531,0.9964,74.19,-0.2635,-0.059,0.2045,1281.2993,0.123329,-434.105221,-434.096443,-434.095499,-434.139586,30.554,-1602.211199592,-1610.922907039,-1619.812827042,-1493.6527701011
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_76762,CC1C(O)C2OCC12C,2.20071,1.67988,1.3285,2.5755,77.31,-0.2443,0.0558,0.3002,1085.617,0.182147,-424.197804,-424.188884,-424.18794,-424.231138,34.5,-1969.1019066941,-1982.168526601,-1994.0234266291,-1827.137408079
gdb_7736,CC1=CC(=O)NCC1,3.43918,1.77804,1.21531,4.452,72.51,-0.235,-0.0255,0.2094,984.6315,0.144043,-363.922407,-363.914882,-363.913938,-363.954067,28.438,-1688.5501629021,-1698.937319379,-1708.420862896,-1574.6666920371
gdb_129587,NC12CC1N1N=CN=C21,4.03706,1.53785,1.29731,2.9866,70.01,-0.2462,-0.0158,0.2304,952.9089,0.115828,-412.930414,-412.923722,-412.922778,-412.961301,26.433,-1480.589915248,-1489.722053725,-1498.018977723,-1376.482407094
gdb_101741,CCC(C)OC1CCC1,2.95252,0.90316,0.72879,0.9057,90.42,-0.2412,0.0813,0.3225,1666.5405,0.227451,-389.48719,-389.476605,-389.475661,-389.52378,39.043,-2286.684839103,-2302.2614950101,-2316.488379058,-2120.27760992
gdb_100139,CCC(C)(O)CCC#C,3.78579,0.71691,0.69365,1.3123,88.48,-0.2527,0.0578,0.3105,1742.733,0.20166,-388.268586,-388.257224,-388.25628,-388.305,42.008,-2149.8514815811,-2163.1634575071,-2176.204349545,-1996.7047725861
gdb_13858,C1COC(O1)C(=N)N,3.71979,1.81597,1.42602,3.1613,60.96,-0.2351,0.0306,0.2657,883.6949,0.132477,-417.061634,-417.054093,-417.053149,-417.094236,27.614,-1490.636334338,-1500.123642909,-1509.014190421,-1383.465327246
gdb_11327,CN=C1COC(=O)N1,4.81083,1.48592,1.15179,2.7007,61.44,-0.2632,-0.0087,0.2545,980.7763,0.107909,-415.917498,-415.909976,-415.909031,-415.950043,26.177,-1400.5323170281,-1408.254442782,-1415.958370775,-1306.696503695
gdb_91260,OC1CC2CC(=O)C=C12,3.73562,1.17487,0.96792,4.2269,77.07,-0.2341,-0.0407,0.1935,1188.5335,0.13631,-421.83105,-421.823242,-421.822298,-421.863532,29.982,-1739.6457107361,-1749.8559096751,-1759.338825683,-1623.8884979971
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_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_119188,CC1OC1(CCO)C#N,1.94365,1.21805,0.84717,3.1101,73.62,-0.2773,0.0042,0.2816,1385.0905,0.144911,-439.073805,-439.063744,-439.0628,-439.10943,35.17,-1743.0298667731,-1752.7142131701,-1762.790125183,-1622.2513270161
gdb_18674,O=C1CCCC2NC12,3.0573,2.2365,1.51793,3.3017,68.03,-0.2327,-0.0125,0.2202,852.3817,0.144919,-363.872877,-363.866092,-363.865148,-363.903843,26.508,-1657.4696421321,-1668.321155269,-1677.8046987859,-1543.150680021
gdb_130402,[NH3+]CC1=C([N-]N=N1)C#N,2.38257,1.46703,0.9254,7.1742,70.48,-0.2687,-0.0292,0.2396,1176.3601,0.103748,-429.055399,-429.047513,-429.046569,-429.088466,28.171,-1410.414956269,-1417.908668747,-1425.6125967401,-1314.0527917021
gdb_45999,C1CC(=O)C=C1N2CC2,4.17454,1.02529,0.86054,5.163,84.28,-0.2223,-0.0236,0.1987,1324.917,0.148573,-401.964631,-401.956537,-401.955592,-401.997889,30.213,-1811.1980519701,-1822.1173360791,-1832.192620583,-1689.1902220821
gdb_53066,CC#CC1=CC2OC2C1,5.92834,0.7774,0.72972,2.2279,88.72,-0.2207,-0.0262,0.1945,1562.5707,0.135252,-384.662188,-384.653639,-384.652695,-384.697321,30.909,-1770.3591387411,-1780.1049810201,-1789.587897028,-1656.5214760331
gdb_38845,C1CC2CC1CC1OC21,2.69514,1.82648,1.51804,1.8124,79.5,-0.2566,0.0787,0.3353,969.9096,0.18717,-387.1055,-387.098621,-387.097677,-387.136486,29.105,-2047.8561687211,-2062.2041620061,-2074.059062034,-1904.6743026461
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_84555,CC1C=CC2N3CC12C3,2.85303,1.74438,1.3475,2.2161,84.01,-0.2147,0.003,0.2177,1015.5898,0.172996,-365.913746,-365.906536,-365.905592,-365.944914,30.123,-1915.600489354,-1928.8522244161,-1940.114128439,-1779.166227556
gdb_6456,CN1CC(C1)(C=O)O,4.76775,1.28762,1.20642,2.5352,66.71,-0.2221,-0.0441,0.1781,1038.8192,0.140084,-400.976933,-400.968672,-400.967728,-401.009696,30.193,-1586.089865873,-1596.0145482171,-1605.498091734,-1472.642513763
gdb_116060,OCC1CCN=COC1,3.08877,1.11991,0.86912,3.3828,76.71,-0.2381,0.0231,0.2611,1326.7541,0.172185,-440.283029,-440.27406,-440.273116,-440.317168,33.05,-1873.977189875,-1886.1238815881,-1897.385785611,-1738.895209972
gdb_52239,O=CCCC1CC2CN12,4.81579,0.7396,0.6976,3.4725,80.11,-0.2389,-0.0187,0.2201,1615.6883,0.170331,-403.108845,-403.099962,-403.099018,-403.143755,32.433,-1901.351014982,-1913.552299978,-1924.814204001,-1767.00886819
gdb_21606,NC1=CON=NC1=N,3.4994,2.36568,1.41292,3.3535,64.75,-0.2184,-0.0716,0.1469,792.0501,0.084171,-410.78883,-410.782166,-410.781222,-410.819473,25.403,-1159.259499091,-1165.74229457,-1172.260858062,-1077.240935246
gdb_53546,CC#CCC1(CN1)C=O,2.54925,0.96353,0.81214,2.856,81.28,-0.2454,-0.0246,0.2209,1485.2118,0.14491,-401.908189,-401.898089,-401.897145,-401.945979,34.575,-1775.7801889921,-1785.4406900471,-1795.51660206,-1656.6162298921
gdb_61519,CC(CC1(O)CC1)C#C,3.27076,0.88156,0.84778,1.3436,84.81,-0.2548,0.0451,0.2999,1471.34,0.179291,-387.042856,-387.03258,-387.031636,-387.078107,38.732,-2008.546494925,-2020.7628401371,-2032.617740165,-1868.040954735
gdb_21652,C(=O)c1[nH]nc(n1)N,7.45929,1.3476,1.14251,2.0185,61.09,-0.2304,-0.0754,0.155,950.0137,0.086185,-410.879179,-410.872426,-410.871482,-410.91011,24.515,-1215.954309732,-1222.38125691,-1228.899820402,-1134.116468479
gdb_111305,CC1(O)C2CC2C1CO,2.12647,1.53001,1.19109,2.237,77.86,-0.2398,0.0688,0.3086,1150.1221,0.180999,-424.189478,-424.18005,-424.179106,-424.223059,36.576,-1963.8772667601,-1976.6251120951,-1988.480012123,-1822.067762868
gdb_82600,CC1C2CC3C(O)C2N13,3.66236,1.37998,1.29911,2.3174,77.81,-0.2332,0.084,0.3172,1057.384,0.173325,-403.093978,-403.08661,-403.085666,-403.125368,30.529,-1892.0218386791,-1905.1737998101,-1916.435703833,-1755.4708602071
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_15104,C#CCC#CC1CN1,5.57734,0.83124,0.76347,1.2496,76.35,-0.2356,0.0294,0.265,1448.857,0.117505,-325.428954,-325.420425,-325.419481,-325.464313,29.75,-1515.922437002,-1523.9030964641,-1532.200647971,-1417.9871073721
gdb_38004,C1C2C3OC4C=C1C2C34,3.06699,2.24843,1.97764,1.5474,76.35,-0.2154,-0.0209,0.1945,784.1422,0.138894,-384.59083,-384.585215,-384.584271,-384.620362,24.896,-1725.581351519,-1737.168305204,-1746.651221212,-1608.229010902
gdb_54351,C#CC1(COC1)C(=O)N,1.994,1.82155,1.10401,4.3026,71.16,-0.2499,0.008,0.2579,1087.6576,0.122712,-437.857779,-437.848688,-437.847744,-437.89266,32.906,-1607.814227453,-1616.330152092,-1625.220072095,-1499.939782772
gdb_75445,CC1=CCCN(C1)C=O,2.4693,1.31793,0.92883,3.7462,83.67,-0.2382,0.0189,0.257,1291.0721,0.172181,-403.198274,-403.189519,-403.188575,-403.231965,32.77,-1957.4685173431,-1969.7501234911,-1981.012027514,-1822.3614370801
gdb_130038,NC1=NCC2=C1ON=N2,3.44312,1.32182,0.96108,1.6855,76.43,-0.2434,-0.07,0.1734,1112.4992,0.089976,-448.94412,-448.936218,-448.935274,-448.976699,28.606,-1352.857320753,-1359.452440343,-1366.563372331,-1262.926495927
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_56511,CC(C)(C#C)C(O)C#C,2.59991,1.22657,1.04845,1.7397,83.24,-0.2556,0.0249,0.2804,1223.3711,0.154013,-385.818787,-385.808025,-385.807081,-385.85371,40.069,-1868.2838007181,-1878.4180710681,-1889.086979086,-1740.9433993481
gdb_5477,c1[nH]c(c(n1)N)C=O,3.63795,1.90523,1.25159,1.9591,66.13,-0.2123,-0.0399,0.1724,886.0735,0.097888,-394.839986,-394.833076,-394.832132,-394.871036,25.606,-1339.964520839,-1347.182129357,-1354.293688854,-1251.82397919
gdb_10383,C#CC1(COC1)C=O,2.65073,2.04201,1.4075,2.7393,64.24,-0.2607,-0.042,0.2187,884.3778,0.104628,-382.48282,-382.474887,-382.473943,-382.515687,27.835,-1425.318922528,-1432.7843971011,-1440.488952603,-1332.301380931
gdb_82492,CC12CC3C(O1)C(O)C23,2.66721,1.86646,1.47553,1.9751,74.08,-0.2386,0.0731,0.3117,957.2258,0.160347,-422.993022,-422.98573,-422.984785,-423.024254,30.343,-1840.9419785701,-1853.2530776411,-1863.92135815,-1711.029417809
gdb_124427,CC(C#N)C1=NON=C1,3.35342,1.15219,0.98031,2.7506,66.7,-0.3211,-0.063,0.2581,1169.1884,0.100837,-432.840439,-432.83245,-432.831506,-432.874329,27.963,-1436.400731468,-1443.830438028,-1451.534366021,-1340.915196974
gdb_93961,OC1CCC(C1)C1CC1,3.34105,0.96746,0.86356,1.3909,85.54,-0.2571,0.076,0.3331,1444.9406,0.207088,-388.292052,-388.282897,-388.281953,-388.326618,35.183,-2164.5766077751,-2179.2734960641,-2192.314388102,-2010.270262148
gdb_67253,OC12C3CC1C1(CO1)C23,3.08533,1.56556,1.30589,2.9497,72.1,-0.2419,0.0683,0.3101,996.9766,0.135715,-421.736061,-421.72883,-421.727885,-421.767394,29.387,-1680.0392583351,-1690.6115299671,-1700.093818466,-1563.5610377551
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_123234,COCCCCOC=O,8.37368,0.40184,0.39483,3.8194,78.81,-0.261,0.0085,0.2695,2675.8914,0.179686,-461.374499,-461.363466,-461.362522,-461.413168,36.435,-1943.3037566861,-1955.0438225671,-1966.8987225951,-1804.430994914
gdb_46123,O=C1COC(CC#N)C1,4.22451,0.94297,0.87872,3.1346,68.92,-0.2623,-0.0422,0.2201,1291.8671,0.12383,-437.919392,-437.911079,-437.910135,-437.953351,29.871,-1646.4769394701,-1655.481066111,-1664.3709861141,-1538.023931491
gdb_57093,CC(C#C)C1CCCO1,2.46478,1.27896,1.10857,1.4004,83.46,-0.2398,0.0549,0.2948,1233.299,0.182049,-387.069948,-387.060519,-387.059575,-387.104488,35.259,-2025.5469687531,-2038.2948140881,-2050.149714116,-1884.5952696641
gdb_113119,CCC1NC1(C#C)C#C,2.37677,1.18024,0.88716,1.3704,86.82,-0.2402,0.0125,0.2527,1357.3937,0.14418,-364.718481,-364.708606,-364.707662,-364.753216,36.564,-1793.412564383,-1803.214882472,-1813.290794485,-1672.58758896
gdb_83877,CC1CCOC2C(O)C12,2.1188,1.80022,1.32282,1.892,77.44,-0.2323,0.0748,0.3071,1071.5568,0.184091,-424.213827,-424.205516,-424.204572,-424.246255,33.258,-1979.1564834011,-1992.605256289,-2004.460156317,-1836.623461632
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_65605,OC1(CC2NC2C1)C=O,3.52706,1.17525,1.15538,3.4951,71.77,-0.2498,-0.0335,0.2164,1121.0634,0.147805,-439.076096,-439.068032,-439.067088,-439.109198,31.16,-1744.4674898921,-1755.404971762,-1765.480883775,-1622.105744928
gdb_99856,CC(O)C(O)(CN)C#N,2.08286,1.2938,1.2086,4.6677,71.61,-0.2479,0.0145,0.2624,1186.937,0.156657,-456.340498,-456.329841,-456.328897,-456.375555,38.803,-1761.4353332521,-1771.63360952,-1782.302517538,-1633.306780578
gdb_53689,CC#CCCCC(C)C,4.84593,0.4651,0.43911,0.1977,99.42,-0.2393,0.0646,0.3039,2593.5245,0.225866,-352.350885,-352.338696,-352.337752,-352.390938,42.211,-2337.828077621,-2352.3988366011,-2366.625720649,-2173.8499357771
gdb_11293,CC1OCC(O1)C#C,4.85643,1.3883,1.18685,0.8302,66.97,-0.2605,0.0274,0.2879,1016.1927,0.129248,-383.707969,-383.700001,-383.699057,-383.740867,28.972,-1566.259326455,-1575.479943701,-1584.370491213,-1459.890275865
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_113997,OCC1OC1CCC#N,4.1308,0.64424,0.60393,3.1644,73.42,-0.2769,0.0306,0.3076,1794.0575,0.146356,-439.072853,-439.063188,-439.062244,-439.108945,33.642,-1742.4324782051,-1752.3653181661,-1762.441230179,-1621.946985151
gdb_37276,C1C2C1C1C3C=CC1C23,4.42495,1.56532,1.51364,0.3363,82.13,-0.2171,0.0119,0.229,931.2515,0.163035,-348.704437,-348.698451,-348.697507,-348.734226,27.066,-1933.203999331,-1946.3358801741,-1957.004788192,-1802.897990427
gdb_58238,CC(O)C(O)C1(C)CO1,2.53958,1.28053,0.95405,1.5755,74.47,-0.2496,0.0685,0.318,1285.3588,0.179527,-461.342493,-461.332301,-461.331357,-461.377424,38.35,-1923.2197036321,-1935.487504582,-1947.34240461,-1782.0013132181
gdb_268,CC(=O)COC,8.89923,1.94768,1.64777,3.6117,51.17,-0.2449,-0.0102,0.2347,743.2534,0.116412,-307.571921,-307.564235,-307.563291,-307.604498,24.783,-1288.584083919,-1296.203298197,-1303.909108717,-1200.26783975
gdb_74764,CC1=CC2CC1C2C#C,3.97076,1.12775,1.05179,0.7594,88.44,-0.2199,0.0082,0.228,1213.9335,0.159059,-348.694687,-348.68653,-348.685586,-348.727027,32.512,-1927.085786581,-1938.8553453851,-1949.524253403,-1798.3805531361
gdb_109627,CNC1C(O)C1(C)C#N,2.07027,1.26278,1.01489,3.9463,78.38,-0.2277,0.0334,0.261,1275.7625,0.157353,-419.192414,-419.182079,-419.181135,-419.227794,36.766,-1805.187143259,-1815.588104934,-1826.257012952,-1677.517299664
gdb_45557,O=C1CC2CCCC2O1,3.44485,1.32375,1.1192,4.4704,74.25,-0.2608,0.018,0.2788,1120.3533,0.162531,-423.099085,-423.091725,-423.09078,-423.131438,28.836,-1907.4974656371,-1919.765894096,-1930.434174605,-1778.2883424651
gdb_91854,CC1CC2(CC2O1)C=O,2.96103,1.27106,1.02339,1.8349,77.08,-0.2479,-0.0207,0.2272,1203.3376,0.15857,-423.035145,-423.026725,-423.02578,-423.068285,32.054,-1867.3745401771,-1878.9778090961,-1889.646089605,-1738.6592665881
gdb_35863,N#CC1CCCC11CC1,2.07983,1.70759,1.17841,4.0101,82.14,-0.2839,0.0345,0.3184,1124.8236,0.172838,-366.033989,-366.02566,-366.024716,-366.067776,32.04,-1991.054054041,-2003.6036065321,-2014.865510555,-1856.263238314
gdb_8745,NC(C#N)C(O)C#C,3.84314,1.26111,1.21648,3.9046,63.86,-0.2774,0.0143,0.2917,1017.8094,0.105615,-378.679407,-378.670537,-378.669593,-378.713047,31.17,-1387.803924472,-1394.680795603,-1402.385351105,-1294.911257166
gdb_38139,C1OC2C3NC3C=CC12,2.77269,1.9192,1.39457,2.2207,75.91,-0.2319,0.0058,0.2377,947.8011,0.151163,-401.9091,-401.902333,-401.901389,-401.940167,27.561,-1776.351849691,-1788.1038382431,-1798.179750256,-1652.969147584
gdb_110557,CC12OC3C1C(CO)C23,3.23644,1.2398,1.06151,2.5682,75.58,-0.2268,0.0704,0.2972,1175.4646,0.157607,-422.928415,-422.91993,-422.918986,-422.961611,32.435,-1800.400504607,-1811.9629854411,-1822.631893459,-1671.720371522
gdb_98350,CC(OC=O)C(=O)CO,2.47794,0.99178,0.74731,3.0839,67.11,-0.2782,-0.0457,0.2326,1461.9322,0.131686,-496.132906,-496.122806,-496.121862,-496.169705,34.387,-1655.7113619141,-1664.4820552071,-1673.9649712151,-1542.1510581841
gdb_20780,CC1=NON=NC1=N,3.3353,2.426,1.41666,1.8287,61.9,-0.2699,-0.0939,0.176,801.7265,0.082233,-410.75073,-410.743802,-410.742858,-410.782242,25.054,-1135.351406191,-1141.668539294,-1148.187102786,-1053.878147667
gdb_80441,OC1C2CC(O)(C=O)C12,2.76275,1.4547,1.15153,3.6658,68.77,-0.2465,-0.0326,0.2139,1071.5151,0.134458,-458.931478,-458.923192,-458.922248,-458.964136,31.999,-1665.9893318251,-1675.898953953,-1685.3818699611,-1550.086536998
gdb_16531,CC1C(O)C2COC12,2.85879,2.25956,1.74311,1.2203,66.57,-0.2466,0.0582,0.3048,832.9269,0.154124,-384.900923,-384.893318,-384.892374,-384.933063,28.905,-1686.997078127,-1698.222586628,-1708.29912615,-1566.781413943
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_71361,CC12OC3C1C1CN1C23,3.05976,1.86905,1.52942,1.8102,74.11,-0.2244,0.0833,0.3076,912.3185,0.148525,-401.853916,-401.847017,-401.846073,-401.884898,28.504,-1741.7233930351,-1753.392550399,-1763.468462412,-1618.2873526631
gdb_1351,CC1(CCCO1)C,3.95366,2.28628,2.17199,1.4135,66.79,-0.2381,0.0787,0.3168,749.0613,0.171716,-310.94019,-310.932627,-310.931683,-310.971715,28.7,-1751.818757827,-1763.9591744501,-1774.629337486,-1627.2293559131
gdb_64740,CC1(CC#N)CCC1=O,2.71325,1.25345,1.0799,5.8785,76.25,-0.2508,-0.0338,0.2171,1177.7205,0.145767,-401.977019,-401.96772,-401.966776,-402.011716,33.534,-1818.971633462,-1829.134769226,-1839.210681239,-1697.866789025
gdb_90619,CC1OC2C1C1CC21C,3.95451,1.20443,1.12865,1.6412,82.41,-0.2356,0.0757,0.3113,1194.8706,0.182237,-387.042102,-387.033729,-387.032785,-387.074517,33.286,-2008.0733531391,-2021.483847978,-2033.338748006,-1865.788197425
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_76196,CC1(O)C(O)C11CCO1,2.2153,1.47168,1.22246,2.5728,72.28,-0.2213,0.0579,0.2792,1127.8117,0.156142,-460.110313,-460.10066,-460.099716,-460.144449,35.677,-1777.8672839261,-1788.696206739,-1799.3651147571,-1649.5209856291
gdb_91481,OC1CN2CC1(C2)C#C,2.64777,1.63985,1.2317,1.9276,77.97,-0.231,0.0322,0.2632,1038.4213,0.148645,-401.875953,-401.868157,-401.867213,-401.907906,31.416,-1755.551808868,-1766.658090659,-1776.734002672,-1632.7250797351
gdb_9042,CC(C=O)C#CC=O,4.37892,0.86014,0.76886,2.9098,71.21,-0.2671,-0.073,0.1941,1410.2613,0.103418,-382.52552,-382.51635,-382.515406,-382.561369,29.574,-1452.113556828,-1458.802802768,-1466.50735827,-1360.967247069
gdb_111473,CNC1C2CC2OC1=O,2.69599,1.56807,1.11039,4.4445,71.56,-0.2287,0.0072,0.2359,1106.092,0.148663,-439.095469,-439.087383,-439.086439,-439.12832,30.66,-1756.624221749,-1767.547898421,-1777.623810434,-1634.104972026
gdb_67714,OC12C3COC1COC23,2.28878,2.00664,1.71961,1.7174,66.21,-0.239,0.0645,0.3035,888.2882,0.137499,-458.939073,-458.932038,-458.931094,-458.970244,28.17,-1670.7552626801,-1681.449898567,-1690.932814575,-1553.91936197
gdb_65362,CC1(OC1C1CO1)C#N,4.22226,1.0316,0.93713,3.8334,70.71,-0.2906,-0.0007,0.29,1236.3065,0.122262,-437.850048,-437.841362,-437.840418,-437.88367,31.215,-1602.9629553741,-1611.733021158,-1620.622941161,-1494.298476862
gdb_19234,CC1C2NC2C1C#C,3.13774,1.95794,1.52991,2.0775,73.78,-0.2307,0.0498,0.2806,884.913,0.141607,-326.645651,-326.637931,-326.636987,-326.677372,29.691,-1651.559134861,-1661.824554592,-1671.308098109,-1537.969965717
gdb_114213,COC1CC2(CO2)C1O,2.73702,1.28788,1.10245,2.7822,72.54,-0.2487,0.0614,0.3101,1184.2491,0.156976,-460.109394,-460.100139,-460.099195,-460.143631,33.909,-1777.2906031551,-1788.3692745501,-1799.0381825681,-1649.0076832671
gdb_9744,CC1(CO)CC=CC1,3.14207,1.63957,1.48657,1.4729,75.02,-0.2356,0.0295,0.2651,966.8548,0.177192,-349.016731,-349.008427,-349.007482,-349.049049,32.105,-1896.000873248,-1908.565485955,-1919.827389978,-1762.7819675661
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_82514,CC1C2CC3(C)CC3N12,3.15473,1.3714,1.26694,1.4442,85.24,-0.2155,0.0835,0.2991,1130.9621,0.195367,-367.173621,-367.165267,-367.164323,-367.205869,33.941,-2078.3317708151,-2092.6427410691,-2105.090637102,-1929.2042569651
gdb_60459,CC(C)COCC1CO1,4.75803,0.60584,0.56132,2.3208,84.15,-0.256,0.0837,0.3396,2038.6812,0.202894,-425.399498,-425.388739,-425.387795,-425.43663,38.027,-2095.3240870261,-2109.01382337,-2122.054715408,-1942.371905821
gdb_54549,[O-]C(=O)C12CC3C([NH2+]1)C23,3.4723,1.49592,1.23989,4.6793,67.78,-0.2537,-0.0019,0.2518,992.559,0.126197,-437.853504,-437.846602,-437.845658,-437.885071,27.287,-1605.1316264781,-1615.0211683181,-1623.911088321,-1495.177616971
gdb_101143,CCC(C)C1=CCOC1,3.42327,0.85007,0.83678,1.8874,88.81,-0.2234,0.0256,0.249,1551.1762,0.205138,-388.301945,-388.291859,-388.290915,-388.337674,36.582,-2170.7845543121,-2184.8972317221,-2197.93812376,-2017.2080016521
gdb_30959,CNC1=C(N)NC(=N)O1,2.44681,1.39957,0.93816,3.848,74.74,-0.1777,0.0488,0.2264,1237.0877,0.137092,-451.335986,-451.326937,-451.325993,-451.369724,33.555,-1598.071522719,-1607.501100462,-1616.98401647,-1482.1260572801
gdb_67591,OC12C3OC4C(C13)C24O,2.32191,2.25979,1.55366,1.5686,62.42,-0.2156,0.053,0.2686,864.9537,0.111909,-457.680499,-457.673461,-457.672517,-457.711519,28.511,-1508.8403704281,-1517.7560183,-1526.0529422981,-1405.280677631
gdb_38565,C1C2C3CC4OC1C4C23,2.64192,2.3332,1.7664,1.7537,76.17,-0.2394,0.0724,0.3118,852.3172,0.164042,-385.888833,-385.882918,-385.881974,-385.918799,26.011,-1912.238296132,-1925.4141026051,-1936.083010623,-1781.787332649
gdb_74679,CC1=CC2C=CCC2C1,3.47804,1.2717,1.08137,0.3441,89.24,-0.2242,0.0232,0.2474,1202.3807,0.184715,-349.990614,-349.982587,-349.981643,-350.023506,31.638,-2112.44002251,-2126.0682629721,-2137.923163,-1970.7102122611
gdb_48404,O=CC1(CC2NC12)C=O,2.11588,1.74536,1.20483,2.928,69.79,-0.2443,-0.0498,0.1945,1041.9007,0.122484,-437.846841,-437.838504,-437.83756,-437.88054,29.973,-1600.950534011,-1609.9396004361,-1618.829520439,-1492.3343736921
gdb_42191,O=C(C#C)C12CC1CC2,2.93227,1.35876,1.0285,2.9982,81.78,-0.2545,-0.0561,0.1985,1157.4783,0.134747,-384.643445,-384.635075,-384.634131,-384.676819,31.524,-1758.597737554,-1768.4559039441,-1777.938819952,-1643.6562865151
gdb_47459,N=C1OCOC1CC#N,3.35728,1.12186,0.87194,4.1439,66.97,-0.2898,-0.0034,0.2865,1243.773,0.113434,-453.969292,-453.961233,-453.960289,-454.002884,28.544,-1529.185467226,-1537.4598009,-1545.756724898,-1426.879537411
gdb_123974,c1c2c(no1)NC=NC2,3.86196,1.61007,1.14425,1.0188,68.71,-0.2271,-0.0148,0.2123,972.4902,0.104538,-432.872602,-432.865939,-432.864995,-432.904796,25.191,-1456.583303435,-1464.845086929,-1472.549014922,-1360.033513677
gdb_103812,CCC1(C)OC1C(N)=O,2.55467,1.14042,0.98297,2.5995,75.76,-0.2451,0.0173,0.2624,1310.6906,0.168657,-440.314887,-440.304674,-440.303729,-440.350182,37.31,-1893.9683715971,-1905.334442114,-1916.595718628,-1759.6117920981
gdb_129866,c1c2c(nno2)oc1N,5.33517,1.33156,1.06646,6.4148,67.28,-0.2135,-0.0378,0.1757,1009.1497,0.078247,-468.775998,-468.769086,-468.768142,-468.807086,26.225,-1259.6301911501,-1265.957991906,-1272.4759278891,-1175.5013145381
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_124325,CC(=O)n1cc(nn1)O,4.55119,1.1027,0.8925,0.4634,66.86,-0.2451,-0.0635,0.1815,1213.1154,0.100476,-470.030945,-470.022899,-470.021955,-470.064042,28.914,-1419.269108259,-1426.6624192971,-1434.36634729,-1323.029935456
gdb_111869,CCC1C2CCCOC12,2.6006,1.22852,1.13427,1.3389,84.96,-0.2222,0.0769,0.2991,1256.7545,0.20751,-388.281568,-388.272615,-388.271671,-388.315535,34.411,-2157.9978034191,-2172.8214485261,-2185.862340564,-2003.3155799011
gdb_44817,O=C1OC2CC12N1CC1,2.84555,1.58388,1.21641,2.956,69.18,-0.244,-0.0027,0.2413,1023.9642,0.123995,-437.840397,-437.832826,-437.831882,-437.872942,28.596,-1596.9068660151,-1606.3766043341,-1615.266524337,-1487.56656031
gdb_14707,CCCN=COC=O,10.90261,0.68933,0.65838,4.3592,69.6,-0.2623,-0.0238,0.2386,1660.5526,0.139863,-401.022647,-401.01341,-401.012466,-401.057494,30.978,-1614.775812299,-1624.0880458591,-1633.571589376,-1502.636188945
gdb_125804,Cc1noc2n1ccn2,3.49537,1.74891,1.17422,5.0165,68.61,-0.233,-0.0211,0.212,972.2141,0.103095,-432.876879,-432.870136,-432.869192,-432.908001,25.739,-1459.267159428,-1467.478742202,-1475.182670195,-1362.044680022
gdb_72130,CC12CC3CN1CC23O,2.13896,2.00563,1.77037,1.9497,77.99,-0.2194,0.0726,0.292,943.1937,0.172146,-403.095284,-403.087553,-403.086609,-403.126757,31.88,-1892.841365433,-1905.7655407971,-1917.02744482,-1756.3424702081
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_30179,CC1OC2=C(O1)C=CN2,4.68807,1.32009,1.06761,1.7599,71.5,-0.1668,0.0473,0.2141,1094.9107,0.125309,-437.891903,-437.884278,-437.883334,-437.923892,29.357,-1629.2273445691,-1638.663197402,-1647.553117405,-1519.5381438601
gdb_86947,CC1CN(CC=O)C1C,3.23481,0.9511,0.80867,2.9231,84.05,-0.226,-0.0224,0.2036,1476.1304,0.191827,-404.338963,-404.328889,-404.327944,-404.37453,36.556,-2045.40951113,-2058.6405383951,-2071.087806919,-1898.108675979
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_35629,C#CC1CC=CC2CN12,2.41381,1.76154,1.36528,1.1234,81.9,-0.2197,0.0123,0.232,1007.8096,0.14831,-364.750916,-364.743106,-364.742162,-364.78306,31.04,-1813.7658187981,-1824.8639429721,-1834.939854985,-1691.3149675561
gdb_106788,CCC12CC1(C)CC=C2,2.43661,1.45812,1.09546,0.2505,90.98,-0.2207,0.0253,0.246,1235.2691,0.205587,-351.167311,-351.158046,-351.157102,-351.20081,36.364,-2222.976360369,-2237.6048501771,-2250.645742215,-2068.256486311
gdb_81679,OC1C2CC1OC(=O)N2,3.85122,1.31866,1.23424,4.2562,64.23,-0.2525,0.0442,0.2967,1016.0643,0.125672,-475.042764,-475.035256,-475.034311,-475.074935,29.08,-1587.2181270551,-1596.726770932,-1605.616063426,-1477.387109312
gdb_64282,CC1(O)COC2CC2C1,2.88517,1.42779,1.26959,1.6009,76.82,-0.233,0.0762,0.3092,1098.5518,0.182987,-424.217302,-424.208817,-424.207873,-424.249719,34.313,-1981.3370771761,-1994.6766634981,-2006.531563526,-1838.7971528081
gdb_53867,C#CCNC(=O)C(=O)N,3.71971,0.84492,0.73402,0.2878,69.83,-0.2456,-0.0352,0.2104,1486.7266,0.111388,-453.976355,-453.966887,-453.965943,-454.011915,33.45,-1533.617563293,-1541.007736786,-1549.304660784,-1432.54657119
gdb_120138,CC1OC2C(CCO)C12,2.71598,1.0664,0.9014,2.8313,78.61,-0.2325,0.0749,0.3074,1366.3468,0.181398,-424.175001,-424.165565,-424.16462,-424.209772,35.038,-1954.7928189671,-1967.5356442301,-1979.389916749,-1813.730050785
gdb_65786,CC1(CC=CC1)C1CC1,2.81034,1.2148,1.19275,0.0874,89.66,-0.234,0.0311,0.2651,1218.9123,0.20645,-351.156339,-351.147468,-351.146524,-351.189864,35.237,-2216.091331621,-2230.9670599751,-2244.007952013,-2061.3877727971
gdb_81380,CC1CCC2OC1C2O,2.38029,1.56438,1.22348,1.3607,76.94,-0.2456,0.0785,0.3241,1119.2288,0.184211,-424.220504,-424.212332,-424.211388,-424.252739,32.889,-1983.3463609941,-1996.8823576331,-2008.737257661,-1840.6922299881
gdb_67996,CC12OC(=N)C3CC1C23,2.82638,1.83136,1.32834,3.2078,76.65,-0.2419,0.0272,0.2692,988.2327,0.149301,-401.941245,-401.934037,-401.933093,-401.972523,29.307,-1796.523126496,-1807.998383579,-1818.074295592,-1673.272828788
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_58752,CC(C)C12CC(C1)C2O,2.41616,1.31783,1.1445,1.3964,85.35,-0.2468,0.0727,0.3196,1232.8428,0.205033,-388.249009,-388.23952,-388.238576,-388.283054,36.945,-2137.5667378881,-2152.0540381711,-2165.094930209,-1982.9334600721
gdb_7691,CC1CC2C1C2(C)O,3.98451,1.44136,1.37162,1.2704,75.22,-0.24,0.0767,0.3167,1020.0438,0.175889,-348.976933,-348.968547,-348.967602,-349.008916,32.89,-1871.027270066,-1883.5404270351,-1894.802331058,-1737.5981488691
gdb_58265,CC(O)C(C)C1CCC1,2.71631,1.05763,0.80847,1.3367,89.18,-0.2545,0.072,0.3266,1513.4992,0.227664,-389.486873,-389.476301,-389.475356,-389.52243,39.927,-2286.4859187501,-2302.070732274,-2316.296988813,-2119.43047277
gdb_99457,CCC(C#C)C(=O)C#C,2.37351,1.17808,0.88266,2.399,81.41,-0.2583,-0.0634,0.1949,1340.15,0.131311,-384.635508,-384.625278,-384.624334,-384.67141,36.236,-1753.6171986211,-1762.3081982711,-1771.791114279,-1640.2620903341
gdb_59875,CC(O)CC(=O)N(C)C,3.27694,0.88807,0.73342,4.6368,81.68,-0.2454,0.0213,0.2667,1609.3432,0.192042,-441.522253,-441.511237,-441.510293,-441.559051,38.932,-2023.7497829771,-2036.3890692551,-2048.836965288,-1876.965387733
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_97823,CCC#CC1CC=CC1,5.45563,0.63355,0.60138,0.1029,94.18,-0.2377,0.0262,0.2639,1929.6234,0.182697,-349.948869,-349.939274,-349.93833,-349.985724,34.696,-2086.244659305,-2098.8889656551,-2110.743865683,-1947.0016672231
gdb_57301,CC(C)(C)C(=O)C1CO1,2.81362,1.09597,1.02143,3.3666,79.43,-0.2447,-0.0291,0.2155,1308.7728,0.178949,-424.224133,-424.213771,-424.212827,-424.259764,37.647,-1985.6235911551,-1997.7853430841,-2009.640243112,-1845.1004807131
gdb_49537,O=CC1C2CN1C2C#N,3.83161,1.16903,1.01574,3.6198,71.43,-0.2667,-0.053,0.2136,1131.5538,0.112675,-416.732091,-416.724571,-416.723627,-416.76448,27.791,-1517.0155576801,-1525.6287462141,-1533.925670212,-1414.21075821
gdb_119537,CCCC12CC1OC2=O,3.08575,1.05551,0.87045,4.0844,75.57,-0.2719,0.0036,0.2755,1374.9166,0.158291,-423.032065,-423.023177,-423.022233,-423.066373,32.647,-1865.4418124571,-1876.7514071641,-1887.4203151821,-1737.4594693801
gdb_37155,C1C2C3C4C5OC5C13C24,3.96514,1.86603,1.62448,1.823,74.38,-0.2505,0.0674,0.3178,845.3559,0.138246,-384.566781,-384.561152,-384.560208,-384.596362,24.976,-1710.490387578,-1722.0685561371,-1731.551472145,-1593.1687949021
gdb_133715,CC1OC1CC(F)(F)F,3.42452,0.88563,0.84855,3.231,58.31,-0.2737,0.0853,0.3591,1364.5174,0.119024,-569.382471,-569.373489,-569.372545,-569.417632,31.797,-1522.2935358791,-1530.87723149,-1539.767151493,-1414.6525245461
gdb_124108,CC#Cc1c(cno1)C,3.36127,0.99055,0.77245,3.8348,86.85,-0.2301,-0.0324,0.1977,1451.5801,0.122991,-400.733979,-400.724796,-400.723852,-400.770118,31.35,-1666.8044660161,-1675.2632873361,-1684.153207339,-1559.9754513291
gdb_104638,COC1(CC(O)C1)C#C,2.61772,1.33928,1.05381,2.1355,78.08,-0.2526,0.0299,0.2825,1186.7371,0.156537,-422.964284,-422.954864,-422.95392,-422.99809,35.81,-1822.9086249281,-1833.884384847,-1844.553292865,-1694.611272333
gdb_5881,CC(C)(C)C#CCO,3.91442,0.87561,0.85492,1.2816,81.01,-0.2406,0.0369,0.2775,1470.3465,0.173578,-348.978277,-348.967804,-348.96686,-349.014457,36.963,-1871.870642162,-1883.0741878481,-1894.33671938,-1741.0751762381
gdb_130829,c1c(non1)C(=O)C=O,4.65689,1.05198,0.85813,1.3885,58.95,-0.2744,-0.1281,0.1464,1191.6455,0.064207,-488.641518,-488.634073,-488.633129,-488.674786,25.048,-1187.5137193251,-1192.61850504,-1198.543445018,-1111.490376466
gdb_32712,CNC=Nc1ncco1,6.23595,0.83681,0.74121,3.174,82.23,-0.1961,-0.0111,0.185,1483.3426,0.125394,-434.107541,-434.098824,-434.09788,-434.142714,29.902,-1603.667020472,-1612.417005968,-1621.306925971,-1495.615618253
gdb_94116,CC1OCC(CC=O)O1,3.81978,0.86686,0.74481,1.9984,73.02,-0.2525,-0.0264,0.2261,1506.1644,0.157324,-460.17866,-460.169176,-460.168232,-460.214963,32.806,-1820.7556415491,-1831.690613383,-1842.359521401,-1693.7691552551
gdb_41292,C1C2CC34COC3C2C14,3.64111,1.69891,1.60908,1.8812,78.3,-0.2462,0.0691,0.3152,907.4081,0.162626,-385.802623,-385.796561,-385.795617,-385.832599,26.732,-1858.140745242,-1871.2243078921,-1881.89321591,-1727.6960568491
gdb_15757,C1CC1C(=O)NC=O,6.38869,1.11605,1.02612,5.6463,65.23,-0.2494,-0.0302,0.2192,1123.0286,0.11854,-399.837701,-399.829771,-399.828826,-399.870938,27.734,-1499.063152699,-1507.418435034,-1515.715359032,-1399.284201627
gdb_98522,OCC(=O)C1(CO1)C=O,2.36715,1.39784,0.94046,3.2633,63.59,-0.2742,-0.0661,0.2081,1185.6553,0.10866,-494.886027,-494.877009,-494.876065,-494.920733,31.576,-1501.1351874171,-1508.80773996,-1517.104663958,-1399.632469122
gdb_15957,C#CC1OCC11CN1,3.18398,1.91162,1.37521,1.8297,67.18,-0.2538,0.01,0.2639,896.1018,0.117927,-362.567958,-362.560502,-362.559558,-362.599919,27.687,-1466.472845275,-1475.126194385,-1483.423745892,-1366.149216391
gdb_51941,C(C=O)C#CCNC=O,5.32375,0.48344,0.46504,3.8591,77.39,-0.2526,-0.0351,0.2175,2233.8962,0.121466,-437.88584,-437.875666,-437.874722,-437.924974,33.11,-1625.422757502,-1633.2590898941,-1642.149009897,-1520.2171085981
gdb_91951,CC1CC2OC2C11CO1,2.38101,1.73341,1.3698,0.6322,74.02,-0.2571,0.0704,0.3276,1021.6335,0.15939,-423.00058,-422.9927,-422.991756,-423.032703,31.058,-1845.6846915921,-1857.626815371,-1868.2957233891,-1716.3312413501
gdb_113371,CCC1(CC)NC1CO,1.9291,1.14295,0.82141,2.4875,85.78,-0.2409,0.068,0.3089,1525.1701,0.216474,-405.526729,-405.515846,-405.514902,-405.563226,39.937,-2162.89174611,-2177.3922240821,-2191.026112125,-2002.803532557
gdb_131587,c1c(con1)C(=O)CO,4.63391,0.96192,0.80055,4.2456,65.06,-0.2633,-0.0577,0.2056,1314.2314,0.09999,-473.816184,-473.807994,-473.80705,-473.850034,28.447,-1445.3797577491,-1452.683335,-1460.387262993,-1349.973289389
gdb_8102,CC1N2C(=O)CC12C,2.89524,2.0872,1.53387,4.1795,68.81,-0.2402,-0.0057,0.2345,888.031,0.140856,-363.856737,-363.848802,-363.847857,-363.888647,29.796,-1647.341646872,-1657.471524659,-1666.954440667,-1533.615053257
gdb_103833,CCC1(C)NC1C(C)O,2.67915,1.06343,0.87762,2.8189,86.2,-0.2442,0.0673,0.3115,1465.3531,0.215853,-405.538837,-405.528155,-405.527211,-405.574346,40.233,-2170.489625082,-2185.1162323631,-2198.750120406,-2009.781432637
gdb_27127,c1nc(c(o1)OC=O)N,3.35842,1.17447,0.91051,2.272,62.18,-0.2186,-0.0162,0.2024,1185.1692,0.089263,-489.918843,-489.910883,-489.909939,-489.952329,27.965,-1361.195032836,-1367.753756904,-1374.864688892,-1271.9375251671
gdb_17517,O=CC12CC3C1N3C2,4.81823,1.78431,1.60089,2.6219,65.14,-0.2464,-0.0377,0.2087,805.8826,0.119404,-362.596312,-362.589911,-362.588967,-362.627092,24.444,-1484.2652354611,-1493.5806065661,-1501.878158073,-1383.200518448
gdb_52097,O=CNCC12CN(C1)C2,3.61176,1.05036,0.98558,3.8598,76.39,-0.2257,0.025,0.2507,1254.9009,0.160654,-419.14891,-419.140534,-419.13959,-419.183309,30.995,-1777.887991723,-1789.518243529,-1800.187151547,-1649.6025617991
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_93957,CC1COC(O1)C1CO1,4.34582,1.04748,0.97811,2.8662,70.83,-0.2492,0.0838,0.333,1260.7111,0.158795,-460.138321,-460.129731,-460.128787,-460.172439,31.412,-1795.4425559981,-1806.9385208781,-1817.607428896,-1667.084962539
gdb_38377,C1C2CCOCCC1O2,2.12832,2.09425,1.32896,0.5634,77.35,-0.2336,0.0754,0.3091,1032.5173,0.185499,-424.212239,-424.204566,-424.203622,-424.244123,30.825,-1978.1599991091,-1992.009122739,-2003.864022767,-1835.285612444
gdb_133376,NC1=NNC(F)=NC1=N,3.34131,1.42936,1.00137,2.613,65.95,-0.2169,-0.0266,0.1903,1057.4139,0.090953,-490.235732,-490.228212,-490.227268,-490.267708,28.451,-1290.339854101,-1297.17405462,-1304.284986608,-1199.80975818
gdb_127146,CN(C)Cc1cnn[nH]1,4.33164,0.91826,0.89309,5.2831,78.16,-0.2369,0.003,0.2398,1375.2247,0.1606,-415.373392,-415.364603,-415.363659,-415.407467,31.997,-1757.8773572221,-1769.247820302,-1779.91672832,-1629.028424216
gdb_133631,C1CC1CCC(F)(F)F,3.87146,0.70036,0.68633,2.2152,65.06,-0.2862,0.0884,0.3746,1639.3433,0.143782,-533.456379,-533.447373,-533.446428,-533.491578,32.67,-1705.0047039,-1715.351072292,-1725.426356796,-1584.272599809
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_110076,CCC1C(C=O)C1C#C,1.96942,1.24416,0.93494,3.0935,83.46,-0.2437,-0.0243,0.2195,1337.0455,0.156341,-385.858728,-385.84886,-385.847916,-385.893951,35.687,-1893.347137687,-1904.0424010831,-1914.711309101,-1766.1949890171
gdb_78749,CC1C2C3C1COC23C,3.00273,1.55025,1.23374,1.4136,81.93,-0.2215,0.0985,0.32,1100.7587,0.183195,-387.072441,-387.0644,-387.063455,-387.104395,32.494,-2027.1113486901,-2040.7301765171,-2052.584449036,-1884.5369113271
gdb_71065,CC12OC3=NCC1C23C,2.41827,1.79426,1.51827,4.0594,77.54,-0.2101,-0.0479,0.1622,983.6011,0.145178,-401.825338,-401.816991,-401.816047,-401.857654,32.128,-1723.790440833,-1734.550965165,-1744.626877178,-1601.191497467
gdb_32021,CNC1=CC=CC(=N)O1,2.78848,1.43681,0.95595,5.069,85.59,-0.1812,-0.0206,0.1606,1200.2546,0.136882,-418.043925,-418.035401,-418.034457,-418.077409,31.586,-1712.3515792721,-1722.111854258,-1731.594770266,-1596.862940385
gdb_52657,CC#CC(C)C(O)C#N,3.46986,0.82388,0.68894,3.8231,82.04,-0.2588,0.0082,0.267,1614.4305,0.14431,-401.935788,-401.924872,-401.923928,-401.973379,37.108,-1793.0988098831,-1802.2472635941,-1812.323175607,-1673.8099764921
gdb_35136,N#CC1CC(O1)C1CC1,5.45781,0.80309,0.77119,4.6494,77.8,-0.2748,0.0047,0.2795,1484.9914,0.147867,-401.927298,-401.918815,-401.917871,-401.961502,30.999,-1787.771258473,-1798.446441581,-1808.522353594,-1666.357052099
gdb_95409,CC1=NCCC(O)CO1,3.03917,1.21302,0.92922,1.9427,77.19,-0.2405,0.0158,0.2562,1280.9976,0.171004,-440.296647,-440.287533,-440.286589,-440.330441,34.227,-1882.5226074371,-1894.5783103451,-1905.840214368,-1747.224136929
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_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_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_3469,CC1C2CCC1O2,4.08254,2.81648,2.5591,1.7666,62.71,-0.2413,0.0888,0.3301,644.2272,0.150568,-309.70215,-309.696139,-309.695195,-309.731589,24.094,-1602.7891353811,-1614.1263404841,-1623.61051151,-1490.261711465
gdb_35413,N#CC1OC2C3NC3C12,3.10566,1.68249,1.38676,5.7019,68.38,-0.2467,0.0057,0.2524,924.4886,0.11384,-416.726463,-416.719669,-416.718724,-416.757721,26.587,-1513.4839370281,-1522.552697096,-1530.848993585,-1409.969424879
gdb_122004,CCCC(O)CCOC,5.53889,0.49637,0.47208,0.3607,87.57,-0.2482,0.0705,0.3187,2424.396,0.225973,-426.623089,-426.61114,-426.610196,-426.661397,41.666,-2235.2868319311,-2250.006938053,-2264.233822101,-2069.7016395381
gdb_29931,Cn1cnc(c1C#C)O,2.15033,1.86742,1.00577,2.8155,79.13,-0.1964,-0.0024,0.1941,1114.3729,0.112481,-416.81976,-416.811159,-416.810215,-416.853048,31.444,-1572.028644201,-1579.963495506,-1588.260419504,-1469.787975322
gdb_70418,CC12CC1CC21CCC1,2.7623,1.4119,1.23104,0.3094,89.37,-0.2382,0.087,0.3252,1161.9874,0.206327,-351.123278,-351.114658,-351.113714,-351.156097,34.601,-2195.3452565721,-2210.3784896851,-2223.419381723,-2040.198676394
gdb_113771,OCC1NC1C(O)C=O,3.95879,0.79513,0.71918,1.3053,69.97,-0.2562,-0.0387,0.2175,1539.2379,0.145449,-476.186297,-476.176534,-476.17559,-476.222103,34.374,-1676.9437564381,-1686.8144730081,-1696.890385021,-1556.022772138
gdb_105884,CN1C2CC(O)C12CO,2.10497,1.47414,1.32242,0.8043,75.2,-0.2313,0.0533,0.2846,1115.6766,0.169861,-440.225536,-440.216068,-440.215124,-440.259824,35.319,-1837.899814938,-1849.73337966,-1860.995283683,-1702.911333876
gdb_81728,OC1C2NC2(C#N)C1=O,3.24631,1.327,1.04579,4.0537,65.53,-0.2591,-0.058,0.2011,1072.5957,0.088787,-452.711328,-452.703571,-452.702627,-452.743906,28.335,-1367.653355464,-1374.340091368,-1381.451023356,-1278.082093295
gdb_1970,OCC1CC(=O)N1,7.37564,1.55802,1.38055,2.1305,54.52,-0.2545,0.0242,0.2787,837.9924,0.113556,-361.728293,-361.721276,-361.720332,-361.759573,25.178,-1334.2566989751,-1342.295716774,-1350.000899785,-1242.376831195
gdb_29818,Cc1cnc(=O)n(c1)C,3.2173,1.38729,0.9811,5.8518,79.94,-0.2248,-0.0505,0.1743,1183.2768,0.136816,-418.079462,-418.070936,-418.069992,-418.112959,30.816,-1734.651366605,-1744.4103865731,-1753.893302581,-1619.170885335
gdb_56470,NC(C#C)C(=N)NC=O,2.80997,1.10713,0.82118,3.7455,73.25,-0.2517,-0.0302,0.2215,1333.1531,0.123493,-434.051106,-434.041599,-434.040655,-434.085964,33.912,-1568.253550057,-1576.507803443,-1585.397723446,-1460.004482503
gdb_110163,CNC1C(OC1=O)C#C,2.6755,1.19788,0.90518,4.3585,72.38,-0.2431,0.001,0.2441,1273.8715,0.122664,-437.853512,-437.844539,-437.843595,-437.887698,32.078,-1605.1366465501,-1613.726617251,-1622.616537254,-1496.826083114
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_56884,CC(C#C)N1CC(O)C1,3.01603,1.05068,0.9049,1.403,81.02,-0.2268,0.0437,0.2705,1346.3311,0.168967,-403.082445,-403.072782,-403.071838,-403.11698,36.166,-1884.784777382,-1896.4966053581,-1907.758509381,-1750.207314715
gdb_47492,O=C1CC2(CN2)CCO1,2.91572,1.40088,1.08556,3.7763,72.0,-0.2529,0.0106,0.2635,1119.7869,0.149486,-439.102362,-439.094585,-439.093641,-439.134913,29.966,-1760.9496412861,-1772.0672182391,-1782.143130252,-1638.2421388631
gdb_62562,CC1(O)C2(O)COC12C,1.88103,1.65447,1.60824,2.3845,71.91,-0.2174,0.0469,0.2642,1037.9845,0.156114,-460.115515,-460.106016,-460.105071,-460.148804,36.221,-1781.1315857441,-1792.0571449431,-1802.7254254521,-1652.253787324
gdb_32781,Cc1c(cco1)CCO,3.08314,0.96899,0.78139,1.233,78.75,-0.2095,0.0238,0.2333,1455.962,0.158607,-423.05814,-423.048697,-423.047753,-423.093419,33.782,-1881.8041096321,-1892.7654368441,-1903.434344862,-1754.431077794
gdb_19139,O=CC1(CC1)C1NC1,3.33985,1.66617,1.33578,3.9681,69.17,-0.2407,-0.0185,0.2221,956.9032,0.141787,-363.829529,-363.821675,-363.82073,-363.862031,28.927,-1630.268382,-1640.449088016,-1649.932004024,-1516.9132737131
gdb_17614,CC(O)C(=O)C1CN1,4.13384,1.31083,1.14489,1.7852,66.29,-0.2649,-0.0391,0.2258,1070.9472,0.141268,-400.991236,-400.982752,-400.981807,-401.024632,30.519,-1595.0651271001,-1604.849874937,-1614.332790945,-1482.014988187
gdb_15792,CC(OC=N)C1CN1,3.22239,1.41326,1.10597,3.769,70.47,-0.2451,0.0163,0.2614,1105.0555,0.153299,-381.090997,-381.08226,-381.081316,-381.12518,30.841,-1645.395113954,-1655.909654758,-1665.98619428,-1526.101260491
gdb_110048,OCC1C(O)COC1=N,2.38332,1.51651,1.06393,5.0168,69.2,-0.2477,0.0186,0.2663,1135.2983,0.148584,-476.235137,-476.226608,-476.225664,-476.268372,32.115,-1707.5912959981,-1718.236358674,-1728.3122706871,-1585.056986059
gdb_93996,OC1CCN(C=O)C1=O,3.00177,1.35747,0.96754,4.8805,67.08,-0.258,-0.0429,0.2151,1155.0246,0.124529,-475.080667,-475.07238,-475.071436,-475.113909,30.019,-1611.0026006821,-1620.0224150481,-1628.9123350511,-1501.843645078
gdb_94238,CC1COC1(C)CC=O,3.16395,0.98927,0.91291,3.6729,78.98,-0.2421,-0.0203,0.2218,1375.2548,0.179394,-424.226438,-424.216283,-424.215339,-424.262534,36.323,-1987.0699994,-1999.361645692,-2011.21654572,-1846.838680643
gdb_68160,CC12CC(C1)C(=N)OC2,3.46755,1.41369,1.20691,3.5312,80.62,-0.2508,0.0361,0.287,1089.085,0.172951,-403.164107,-403.156205,-403.155261,-403.196168,31.566,-1936.0284173401,-1948.8452886651,-1960.107192688,-1799.8984974071
gdb_60060,CC(C)CC1(COC1)O,2.88593,0.9566,0.93637,0.8233,81.55,-0.2504,0.0578,0.3082,1431.7794,0.203569,-425.409394,-425.399085,-425.398141,-425.444878,38.372,-2101.5339160901,-2115.5060314841,-2128.5469235221,-1947.5476000531
gdb_112262,CCC1NC(=O)C1CO,2.67353,1.09908,0.84826,4.6183,76.14,-0.2548,0.0265,0.2813,1394.562,0.170604,-440.309056,-440.299374,-440.298429,-440.344015,35.161,-1890.309366618,-1902.008644414,-1913.269920928,-1755.741944095
gdb_66989,OC12C3CC(CC13)C2=O,2.48777,2.01337,1.5607,2.4595,70.81,-0.2414,-0.0157,0.2257,904.0125,0.137925,-421.848602,-421.84157,-421.840626,-421.879759,28.471,-1750.6597487041,-1761.3568946271,-1770.839810635,-1634.07108654
gdb_20005,O=CC1NC1C1CC1,3.93582,1.24902,1.03551,3.2174,70.56,-0.2456,-0.0245,0.2211,1133.099,0.14164,-363.827535,-363.819624,-363.81868,-363.860684,28.829,-1629.017129054,-1639.162067057,-1648.645610574,-1516.06801909
gdb_122550,CCCCC1CC2OC12,4.8639,0.65424,0.63077,1.7421,86.04,-0.2488,0.0879,0.3367,1872.4885,0.204928,-388.259477,-388.249851,-388.248907,-388.294932,35.645,-2144.1355021001,-2158.5368336501,-2171.577725688,-1990.3870119741
gdb_93178,CC1CNC(=N)C(=N)O1,2.91075,1.425,0.98974,4.8141,76.48,-0.2288,-0.029,0.1998,1182.3276,0.149659,-435.294285,-435.285887,-435.284943,-435.327452,31.848,-1720.507941254,-1731.235207609,-1741.311119622,-1597.826794209
gdb_15910,COC1C(C)CC1O,2.53716,1.95542,1.26501,1.2762,71.3,-0.2392,0.0692,0.3084,1026.3187,0.176022,-386.120331,-386.111385,-386.11044,-386.153716,33.047,-1824.3349528851,-1836.496077305,-1847.757981328,-1691.529575634
gdb_11304,CC1CCN(C1)C=O,5.38499,1.22411,1.04193,4.3265,73.29,-0.2353,0.0306,0.2658,1139.3589,0.166887,-365.109258,-365.101093,-365.100149,-365.142257,29.733,-1805.458227147,-1817.220883352,-1827.890418879,-1679.044029061
gdb_91415,OC1CC2CC(O2)C1=O,2.71986,1.72459,1.28721,3.4282,67.46,-0.2425,-0.034,0.2086,985.5272,0.137291,-458.962729,-458.955453,-458.954509,-458.994351,28.871,-1685.5996155841,-1696.1430218021,-1705.62593781,-1569.046721433
gdb_114057,CC12CC1(O)C(CO)C2,2.58975,1.19919,1.03011,1.1173,79.33,-0.2389,0.0756,0.3145,1268.8261,0.180702,-424.193344,-424.183577,-424.182633,-424.2276,36.86,-1966.3032165541,-1978.8383363381,-1990.6932363661,-1824.917281237
gdb_120229,OCCC1C2CCC1O2,3.65635,0.91515,0.88966,1.6571,77.53,-0.2426,0.0753,0.3179,1396.9842,0.183861,-424.198544,-424.190015,-424.189071,-424.232373,32.593,-1969.5662633541,-1982.8782392801,-1994.733139308,-1827.912381694
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_1287,C(CC(=O)N)CO,7.94292,1.05193,0.95777,4.6,57.85,-0.2448,0.0347,0.2796,1158.8734,0.135165,-362.944759,-362.935797,-362.934853,-362.979581,29.83,-1469.748442255,-1478.344060537,-1487.235235558,-1366.720249581
gdb_45410,N=C1OC2COC1C=C2,2.72521,1.81066,1.78752,3.4403,69.9,-0.2565,-0.024,0.2324,868.0198,0.127336,-437.891459,-437.884974,-437.88403,-437.922102,26.508,-1628.948730573,-1639.099943666,-1647.989863669,-1518.41490275
gdb_77899,CC1C2C(O)C(C)C12O,1.97983,1.55126,1.34183,1.2821,78.53,-0.2419,0.0642,0.3061,1123.7369,0.180489,-424.191227,-424.181289,-424.180345,-424.225202,37.561,-1964.9747800011,-1977.402595746,-1989.257495774,-1823.4125146551
gdb_117632,CC([NH3+])(CCO)C([O-])=O,2.63694,1.0466,0.97945,4.4107,70.68,-0.2417,0.0243,0.2661,1307.9294,0.170199,-477.456588,-477.446628,-477.445684,-477.491543,37.065,-1846.2111716431,-1857.735374428,-1868.9972784511,-1711.385215412
gdb_32057,c1cnc(=O)[nH]c1CO,3.81209,1.13287,0.87814,7.0312,71.58,-0.2323,-0.0524,0.1799,1231.7918,0.113953,-454.002541,-453.994478,-453.993534,-454.036145,28.975,-1550.0495139671,-1558.3213376051,-1566.6182616031,-1447.75111426
gdb_117851,COCC(C)(CO)OC,2.55017,1.03038,0.90432,2.8611,78.79,-0.2494,0.0666,0.316,1432.5438,0.202231,-462.535262,-462.523969,-462.523025,-462.571418,40.567,-2043.8413661391,-2057.1953851681,-2070.236277206,-1890.0207124781
gdb_129540,c1nc(no1)OC(=O)N,5.17332,1.04839,0.98572,2.3922,56.07,-0.2859,-0.0303,0.2556,1140.816,0.077814,-505.972993,-505.965312,-505.964368,-506.006516,26.528,-1246.570473842,-1252.415092668,-1258.933028651,-1163.713557973
gdb_90291,CC1CC2=CC(C)CC12,3.00862,1.21638,1.08751,0.4396,92.69,-0.2204,0.0249,0.2453,1265.3471,0.206635,-351.150336,-351.14157,-351.140626,-351.183435,34.935,-2212.324395094,-2227.2660118931,-2240.306903931,-2057.353517436
gdb_12587,CN1C(=N)C=CC1=O,3.33948,2.32398,1.38222,2.6861,67.78,-0.2544,-0.0802,0.1742,838.7417,0.108736,-378.780319,-378.773158,-378.772214,-378.811822,25.925,-1451.12711268,-1459.076396692,-1466.780952194,-1356.893458641
gdb_26499,CC1(CN1)C1=CNC=C1,3.59339,1.22327,0.99403,2.4127,82.34,-0.1974,0.0492,0.2466,1212.8703,0.161204,-382.082336,-382.074088,-382.073143,-382.115308,32.29,-1872.78806032,-1884.4992607871,-1895.167541296,-1743.8631987251
gdb_10478,CC#CC1(CO1)C#N,3.44214,1.29147,1.00745,4.4489,68.89,-0.2727,-0.0204,0.2522,1137.1806,0.092997,-361.418538,-361.41012,-361.409176,-361.4533,28.258,-1373.0530704091,-1379.3256503731,-1386.43720987,-1287.8580560061
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_3133,COC12CC1OC2,5.87987,2.11494,1.84818,2.1144,57.1,-0.2334,0.0735,0.3069,716.7522,0.124074,-345.587398,-345.580628,-345.579683,-345.618134,24.706,-1394.4479897641,-1403.531182539,-1411.828734046,-1295.849383121
gdb_33343,N#CC#CC1CC2CN12,5.25642,0.775,0.73689,4.9874,84.61,-0.2571,-0.0519,0.2052,1487.8051,0.113446,-379.60589,-379.598094,-379.59715,-379.638956,28.641,-1574.499147134,-1582.9397706931,-1591.236694691,-1472.375194929
gdb_119218,COCC1(NC1C)C#N,2.03527,1.24575,0.88283,3.8698,78.43,-0.2673,0.0195,0.2867,1381.3594,0.157532,-419.183081,-419.173003,-419.172058,-419.218635,35.254,-1799.3306017621,-1809.8928332501,-1820.561113759,-1671.769944733
gdb_76682,CC1C(CN2CC2)N1C,3.23406,0.91527,0.85792,1.9576,87.72,-0.2102,0.0834,0.2936,1497.6306,0.204739,-384.400891,-384.390836,-384.389892,-384.436268,36.969,-2071.998949987,-2086.130452667,-2099.171344705,-1917.841323993
gdb_57546,CC(C)(CCN1CC1)O,3.51826,0.75174,0.72925,1.4548,86.64,-0.225,0.0649,0.2899,1712.4275,0.214895,-405.522489,-405.511735,-405.510791,-405.558464,40.249,-2160.2311079501,-2174.812534583,-2188.446422626,-1999.815334699
gdb_6582,CC12CC(O)(C1)C=C2,4.10219,1.83805,1.59612,1.3153,72.01,-0.2262,0.0122,0.2384,864.6361,0.153439,-347.774686,-347.76737,-347.766426,-347.805412,29.967,-1744.458077257,-1755.8655633681,-1765.94210289,-1623.611139019
gdb_90969,CC1CC23CC(O2)C3O1,3.53063,1.49144,1.4295,2.1136,75.63,-0.2369,0.0764,0.3133,998.7607,0.159606,-422.94574,-422.938414,-422.93747,-422.977232,29.968,-1811.2720980321,-1823.5618617971,-1834.2307698151,-1681.5226896111
gdb_67197,CC12C3CC1C(C#C)N23,2.89026,1.53532,1.23783,1.9642,81.86,-0.2362,0.0397,0.2759,1060.8073,0.146976,-364.714741,-364.706762,-364.705818,-364.746938,31.447,-1791.0656807231,-1802.0577558761,-1812.133667889,-1668.6480874581
gdb_58058,CC(O)C(C#N)N1CC1,1.80228,1.63039,1.0184,5.1155,76.43,-0.2674,0.0211,0.2886,1222.489,0.15793,-419.183123,-419.173578,-419.172634,-419.217688,34.909,-1799.3569571401,-1810.253650925,-1820.922558943,-1671.17569371
gdb_83139,CC1C2OCC(=O)C12C,2.0108,1.76347,1.41314,2.1214,75.65,-0.2402,-0.0215,0.2187,1050.7051,0.157826,-423.038238,-423.029226,-423.028282,-423.071858,33.231,-1869.315425514,-1880.547209105,-1891.216117123,-1740.9013562451
gdb_80256,CC1C2OC(=O)C1C=C2,2.2247,2.08761,1.55915,4.2668,71.22,-0.2472,-0.0223,0.2249,925.9724,0.137816,-421.865429,-421.858399,-421.857455,-421.896604,28.326,-1761.2188426471,-1771.917243588,-1781.400159596,-1644.641475645
gdb_70302,OC12CC1CC1(CC1)C2,3.38105,1.2598,1.1505,1.1885,81.73,-0.2495,0.0836,0.3331,1156.8372,0.183394,-387.07664,-387.068513,-387.067569,-387.108734,33.489,-2029.746258981,-2043.3111210341,-2055.166021062,-1887.2596728781
gdb_73201,OC12CCC1OC2C=O,2.38626,1.57057,1.40483,3.823,68.43,-0.2461,-0.0312,0.2149,1004.8339,0.134007,-458.927837,-458.919522,-458.918578,-458.961139,30.89,-1663.7045715561,-1673.595995923,-1683.078911931,-1548.2058925251
gdb_6193,CC1(C)COC(=N)O1,3.76847,1.66446,1.55603,4.3796,65.55,-0.25,0.0586,0.3086,903.2987,0.141887,-401.035194,-401.027358,-401.026414,-401.06718,29.428,-1622.6491677221,-1632.840541391,-1642.324084908,-1508.714241119
gdb_77663,CN1C2(C)CCC12C=O,2.16645,1.39761,1.28918,3.3311,82.2,-0.2409,-0.025,0.2158,1149.9512,0.168835,-403.124191,-403.114848,-403.113904,-403.157939,34.822,-1910.980768096,-1922.8933989521,-1934.155302975,-1775.909455846
gdb_37856,N1C2C3OC4C1C2OC34,2.72595,2.62131,2.03367,0.6383,64.5,-0.2336,0.0386,0.2722,745.1672,0.129533,-437.837056,-437.83205,-437.831106,-437.866197,22.643,-1594.8103584461,-1605.88965735,-1614.779577353,-1483.334012105
gdb_82355,OC1C2NC2CC1C#C,3.19188,1.35509,1.10951,3.4235,76.96,-0.2429,0.0529,0.2959,1110.4638,0.148583,-401.893347,-401.885313,-401.884369,-401.926021,31.748,-1766.466700414,-1777.423635063,-1787.499547076,-1644.09240527
gdb_91081,CC1OC2C3NC3C=C12,3.34696,1.49078,1.32458,2.0875,77.48,-0.2346,-0.0038,0.2308,1020.7652,0.148975,-401.881985,-401.874658,-401.873714,-401.913631,29.205,-1759.336943156,-1770.737526668,-1780.813438681,-1636.31756876
gdb_40617,C1CC1C1C2CC1C=C2,3.93168,1.1043,1.085,0.3201,87.48,-0.2209,0.0194,0.2403,1228.9226,0.184654,-349.903101,-349.895587,-349.894642,-349.935279,30.984,-2057.524827393,-2071.4749799721,-2083.329252491,-1915.346975718
gdb_18733,OC1COCC2CC12,3.03465,2.19891,1.47296,0.2209,66.77,-0.2422,0.0685,0.3107,872.5306,0.155781,-384.921952,-384.914775,-384.913831,-384.953105,28.199,-1700.192964888,-1711.6870472411,-1721.763586763,-1579.357949321
gdb_129884,c1c(cn(n1)C2CC2)N,4.26916,1.04189,0.89885,2.5569,81.02,-0.1897,0.0283,0.218,1309.3084,0.149563,-398.121869,-398.113531,-398.112587,-398.155737,31.429,-1748.991202273,-1759.756746677,-1769.83265869,-1627.005962709
gdb_36950,C(C1COC1)C1CCO1,4.34521,0.86308,0.77174,3.3884,78.51,-0.2355,0.0731,0.3086,1505.7812,0.182964,-424.1822,-424.173228,-424.172284,-424.217623,31.943,-1959.3102562581,-1972.344245697,-1984.199145725,-1818.656623944
gdb_108006,CCC12OC3C4C1N4C23,3.80734,1.50175,1.36327,0.5939,72.92,-0.2441,0.0627,0.3068,995.5894,0.148076,-401.857638,-401.850488,-401.849544,-401.889283,28.544,-1744.0589815331,-1755.570634138,-1765.646546151,-1621.038979628
gdb_38964,C1CC2C3OC3CC2O1,2.83418,1.8101,1.4995,2.2825,73.18,-0.2395,0.0801,0.3196,944.1278,0.162484,-423.027941,-423.02101,-423.020065,-423.05946,27.923,-1862.8539653411,-1875.391595161,-1886.05987567,-1733.121499663
gdb_129751,NC1=C(ON=C1)C1CO1,3.13292,1.42281,1.04274,3.1372,69.01,-0.2115,-0.012,0.1995,1092.1384,0.113473,-453.904035,-453.896354,-453.89541,-453.936725,28.563,-1488.236112413,-1496.747644489,-1505.044568487,-1385.36416948
gdb_35802,C#CC1CCC2CCC12,2.8768,1.39505,1.09891,0.7997,87.24,-0.253,0.0583,0.3112,1166.9875,0.184185,-349.929816,-349.921629,-349.920685,-349.962536,32.755,-2074.2887303281,-2087.8165693501,-2099.671469378,-1932.4509885311
gdb_114711,CCC1CC2OC2C1=O,2.55444,1.4556,1.17657,2.8409,74.76,-0.2389,-0.0317,0.2071,1126.3869,0.159221,-423.040394,-423.031946,-423.031002,-423.073764,31.737,-1870.6683349181,-1882.2540335851,-1892.922941603,-1742.097388399
gdb_395,CCC(O)CO,7.70308,1.93499,1.67435,2.3512,52.93,-0.256,0.0618,0.3178,748.8236,0.141924,-308.768073,-308.760556,-308.759611,-308.799183,26.859,-1411.328609373,-1420.83097816,-1429.722153181,-1308.7208477291
gdb_84685,CC1C=CC2COC12C,2.12209,1.87936,1.4463,1.47,82.92,-0.2389,0.0193,0.2582,1044.6675,0.182798,-387.095253,-387.086758,-387.085813,-387.127877,33.402,-2041.4260839981,-2054.7600227391,-2066.614295258,-1899.2720776651
gdb_79340,CC1C2C3OC1CC23C,3.19454,1.4853,1.38465,1.4595,80.88,-0.2253,0.0952,0.3205,1059.5687,0.184258,-387.101806,-387.094016,-387.093071,-387.133472,31.883,-2045.5381504751,-2059.3144830611,-2071.16875558,-1902.78299052
gdb_121092,CCCC1OCC(C)=C1,4.48525,0.74698,0.69454,1.659,90.18,-0.2246,0.0244,0.2489,1754.1473,0.204521,-388.31172,-388.301532,-388.300588,-388.347534,36.904,-2176.918454787,-2190.9671262791,-2204.008018317,-2023.395240392
gdb_104566,CCC1(CC(=O)C1)C=O,2.13731,1.31351,0.9696,3.4124,76.57,-0.2491,-0.0343,0.2148,1268.4138,0.155889,-423.047797,-423.038234,-423.03729,-423.083266,34.505,-1875.3137840451,-1886.1998101771,-1896.868718195,-1748.059978917
gdb_36074,C#CCC12C3CC1CN23,3.69224,1.23646,1.14543,1.7682,80.35,-0.236,0.051,0.287,1124.0869,0.147697,-364.710329,-364.702507,-364.701562,-364.743025,30.517,-1788.2971110151,-1799.3877050811,-1809.462989585,-1666.1926447411
gdb_86519,CC1CN(C1)C(=O)C#N,3.38205,1.01901,0.83001,5.8142,76.46,-0.2658,-0.0468,0.219,1366.0904,0.135508,-418.031655,-418.022463,-418.021519,-418.066988,31.76,-1704.652043842,-1713.9931428161,-1723.476058824,-1590.323669096
gdb_77839,OC1C2C(C#C)C1C2=O,3.37441,1.32998,1.08388,2.6956,72.54,-0.2447,-0.0092,0.2355,1075.2522,0.110964,-420.543792,-420.53598,-420.535036,-420.57582,30.508,-1559.7313503281,-1568.161933743,-1576.458857741,-1457.0602102751
gdb_117292,CCCC(=O)NC(=N)N,4.76362,0.69377,0.61526,0.7957,80.39,-0.229,-0.0012,0.2277,1827.4058,0.170685,-436.528631,-436.518314,-436.517369,-436.565368,36.952,-1867.2195454541,-1878.519727526,-1889.78100404,-1733.407643767
gdb_89965,CC1CC2(CCC2)C1=O,3.18756,1.209,1.05482,2.5533,83.47,-0.2294,-0.0162,0.2132,1246.0495,0.181921,-387.096759,-387.087665,-387.086721,-387.131033,34.012,-2042.3711125521,-2055.3291734021,-2067.18407343,-1901.2524960691
gdb_80472,CC1C2C(O)C(C)CN12,2.43708,1.4874,1.29577,2.1147,81.26,-0.2156,0.0556,0.2712,1126.1288,0.194952,-404.326597,-404.317591,-404.316647,-404.359884,35.347,-2037.6497348361,-2051.550941713,-2063.998837746,-1888.9181791651
gdb_70319,CC12CN3CC3CC1O2,3.00067,1.57704,1.30433,1.6505,78.1,-0.2176,0.0904,0.308,1048.6159,0.172251,-403.119283,-403.111452,-403.110508,-403.15108,31.492,-1907.900953924,-1920.762378388,-1932.024282411,-1771.605371615
gdb_21303,Cc1c(non1)OC,3.41872,1.93982,1.25707,3.574,60.03,-0.2623,-0.0288,0.2335,924.0787,0.106345,-415.81933,-415.811701,-415.810757,-415.851552,26.581,-1338.931013516,-1346.585995807,-1354.290551309,-1244.892514776
gdb_58942,CC(O)C12CN3CC1C23,3.44941,1.23717,1.15647,1.912,77.8,-0.2247,0.0668,0.2915,1150.6127,0.170876,-403.066242,-403.057816,-403.056872,-403.09934,32.723,-1874.617249055,-1887.105305664,-1898.367209687,-1739.138055955
gdb_93400,CC1=CC(=O)OCC1O,2.5058,1.46789,1.0719,3.9603,72.32,-0.2668,-0.0505,0.2163,1133.3496,0.135956,-459.009891,-459.001408,-459.000464,-459.042995,31.52,-1715.1941950421,-1724.9801978971,-1734.4631139051,-1599.5712692291
gdb_54711,CC(=O)C1C2C3OC2C13,4.74762,1.15331,1.0522,3.4705,72.76,-0.2372,-0.0224,0.2148,1147.778,0.134295,-421.745714,-421.737953,-421.737009,-421.779107,29.211,-1686.0966027121,-1696.3362945741,-1705.819210582,-1570.911050672
gdb_133648,CC(C)C#CC(F)(F)F,3.28723,0.69326,0.65217,3.3409,66.79,-0.2875,0.0148,0.3023,1719.3194,0.118492,-532.233086,-532.223302,-532.222358,-532.270551,33.864,-1565.228956677,-1573.3100175791,-1582.1999375821,-1459.289749752
gdb_20636,Cc1cc(n[nH]1)C#C,7.09715,1.27808,1.0904,3.3017,74.07,-0.2271,-0.0025,0.2246,1042.5916,0.107638,-341.58293,-341.575382,-341.574438,-341.614989,27.507,-1463.939591442,-1471.64665698,-1479.351212482,-1370.310856079
gdb_6605,COC12CC(C)(C1)C2,5.05932,1.35372,1.31365,1.1684,76.15,-0.2452,0.0926,0.3378,1039.7476,0.176439,-348.957454,-348.949252,-348.948308,-348.989813,31.387,-1858.804022255,-1871.43264088,-1882.695172412,-1725.610844442
gdb_74480,NC1=NC2(CC2)C2OC12,3.0504,1.52847,1.1715,1.7795,75.75,-0.2197,0.0134,0.2331,1060.2954,0.13724,-417.986243,-417.978785,-417.97784,-418.017828,30.09,-1676.155605134,-1686.5848047141,-1696.067093213,-1559.475326656
gdb_102794,[NH3+]CC(NC=O)C([O-])=O,2.67192,1.20828,0.86047,9.807,68.68,-0.2004,-0.0111,0.1893,1271.8033,0.135132,-492.309996,-492.301442,-492.300498,-492.343646,31.353,-1605.9618208851,-1615.702015583,-1625.1849315911,-1490.065301148
gdb_64226,CC1(C)COC1CC#N,3.13562,0.97451,0.90828,5.6533,79.66,-0.2619,0.0335,0.2954,1374.6106,0.169299,-403.152944,-403.143217,-403.142273,-403.188185,35.22,-1929.0235343731,-1940.695201773,-1951.957105796,-1794.88909306
gdb_128408,C[NH2+]CC1=C([O-])ON=C1,3.76204,1.07642,0.85907,5.8903,71.57,-0.2198,0.0129,0.2327,1312.6094,0.137347,-455.133193,-455.12501,-455.124066,-455.166305,30.161,-1631.6921999211,-1641.665827967,-1651.1487439751,-1515.7141040141
gdb_56689,NC1(COC1)C(O)C#N,2.54568,1.27715,1.14874,2.5527,68.06,-0.2612,0.0001,0.2613,1125.8141,0.13513,-455.113456,-455.104195,-455.103251,-455.147661,33.447,-1619.307054788,-1628.604228132,-1638.08714414,-1504.014826218
gdb_65479,CC1(CC2(C1)CC2)C#C,3.50171,1.06907,0.96164,0.6655,89.82,-0.252,0.0542,0.3062,1314.8253,0.180738,-349.901477,-349.89224,-349.891295,-349.935125,36.326,-2056.505752777,-2069.3747073491,-2081.228979868,-1915.2503393321
gdb_86132,CN1CC(O)C(=O)C1=O,2.59967,1.51596,0.99157,4.1755,67.68,-0.244,-0.0733,0.1707,1141.7077,0.123884,-475.067819,-475.059109,-475.058165,-475.101445,31.103,-1602.94036505,-1611.694743109,-1620.584663112,-1494.022372902
gdb_52753,CC#CC(OC=N)C#C,2.38484,0.88787,0.67018,3.3624,83.45,-0.2629,0.0007,0.2637,1655.5615,0.119941,-400.670674,-400.660148,-400.659204,-400.708866,35.027,-1627.0800087711,-1634.696085504,-1643.586005507,-1521.539270061
gdb_446,N=C1COCO1,7.91279,3.67077,2.62431,1.8361,43.66,-0.272,0.0187,0.2907,475.1154,0.08643,-322.434119,-322.429025,-322.428081,-322.462711,17.785,-1053.850537271,-1060.429969136,-1066.356791641,-982.782005476
gdb_49434,O=CC1C2C3C1CCN23,3.77237,1.25782,1.14301,2.5337,75.95,-0.2472,-0.0245,0.2227,1097.3446,0.149352,-401.919752,-401.91257,-401.911626,-401.951713,28.07,-1783.0360755591,-1794.5276478761,-1804.603559889,-1660.214366498
gdb_86469,CC1CC(C1)(C#C)C#N,2.29078,1.30373,0.96257,4.2993,82.92,-0.2774,0.0132,0.2906,1268.3729,0.145983,-364.784992,-364.775767,-364.774822,-364.818992,34.424,-1835.148815482,-1845.3590144211,-1855.434298925,-1713.8626209441
gdb_65291,CC1(OC11CCC1)C#N,2.67254,1.35528,1.09705,4.1053,77.07,-0.2854,0.005,0.2904,1160.3176,0.145983,-401.939923,-401.931062,-401.930118,-401.973531,32.829,-1795.6935595981,-1806.131544304,-1816.207456317,-1673.90535786
gdb_79371,CC1C2C3OC2(C#C)C13,3.32923,1.36668,1.10543,2.1611,79.74,-0.2345,0.0125,0.247,1116.1638,0.133955,-384.561883,-384.554031,-384.553087,-384.594016,30.942,-1707.4168484961,-1717.6000645481,-1727.082980556,-1591.6966587881
gdb_58871,CC(O)C12CC1CC2O,2.48552,1.38919,1.06438,1.3751,78.51,-0.2457,0.0698,0.3154,1203.7806,0.181116,-424.194774,-424.185199,-424.184255,-424.228956,36.466,-1967.2005544241,-1979.856155936,-1991.711055964,-1825.768183441
gdb_129426,c1c(c(on1)C(=O)N)N,2.73544,1.60705,1.01348,0.9326,68.26,-0.2205,-0.0429,0.1775,1077.3805,0.101893,-470.03445,-470.026228,-470.025284,-470.067357,30.164,-1421.468527304,-1428.751396758,-1436.455324751,-1325.110127791
gdb_77851,OC1C2C(C#C)C2C1=O,2.18421,1.58827,1.50155,3.442,71.32,-0.2375,-0.0282,0.2093,979.0075,0.110948,-420.571725,-420.563713,-420.562769,-420.604198,30.652,-1577.2595592251,-1585.56464084,-1593.861564838,-1474.8676606771
gdb_16153,CCC12CC=CC1O2,4.47341,1.62645,1.389,1.7662,71.69,-0.2418,0.0045,0.2464,945.3098,0.153846,-347.801189,-347.793713,-347.792769,-347.832854,28.836,-1761.0889482841,-1772.3960329551,-1782.472572477,-1640.8312409971
gdb_109893,CCN1C(C)C2OCC12,2.79507,1.30451,1.03149,1.9695,83.06,-0.2115,0.0736,0.2851,1253.5233,0.193575,-404.30307,-404.293916,-404.292972,-404.336997,34.573,-2022.886330593,-2036.6946661381,-2049.142562171,-1874.556380682
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_76953,CN1C(C=O)C11COC1,2.62349,1.3602,1.2066,1.9662,74.41,-0.2428,-0.0452,0.1976,1106.7061,0.145862,-439.031953,-439.02317,-439.022226,-439.065452,31.876,-1716.767360105,-1727.253663004,-1737.329575017,-1594.654736214
gdb_37801,C1C2C3CC1OCOC23,2.44387,2.17023,1.69977,2.028,72.92,-0.2431,0.0764,0.3195,887.2554,0.163667,-423.021804,-423.015385,-423.014441,-423.052233,27.404,-1859.002942608,-1871.861857036,-1882.530765054,-1728.5864921201
gdb_43080,O=C1C2CC3CC1OC23,2.62566,2.04631,1.72452,2.9233,69.87,-0.2312,-0.0208,0.2105,859.1978,0.139386,-421.843545,-421.837397,-421.836453,-421.873908,25.819,-1747.4864356911,-1758.73829957,-1768.221215578,-1630.399531381
gdb_7419,NC(C(N)=[NH2+])C([O-])=O,2.28508,1.56093,1.1391,0.7468,59.52,-0.184,0.0477,0.2317,1062.848,0.116984,-433.166605,-433.156444,-433.1555,-433.203727,33.571,-1407.902410233,-1414.8564649711,-1423.154016478,-1309.945117788
gdb_121624,CCCNC(=O)C(C)C,3.82421,0.66737,0.64988,3.2927,87.94,-0.2379,0.0385,0.2765,1921.5429,0.215571,-405.601491,-405.589866,-405.588921,-405.640356,40.847,-2209.805573968,-2223.840440262,-2237.4737007961,-2051.203301727
gdb_58830,CC(O)C12CN1C1CC21,3.00702,1.27766,1.22596,2.0956,77.66,-0.2231,0.0554,0.2784,1136.0901,0.169918,-403.055996,-403.047299,-403.046355,-403.089333,33.973,-1868.187791841,-1880.505793511,-1891.767697534,-1732.858573392
gdb_117124,OCCC(=O)C(O)C#N,2.68359,0.90874,0.72353,4.2035,65.96,-0.2864,-0.0575,0.2289,1501.9088,0.121171,-475.034976,-475.02498,-475.024036,-475.071512,34.014,-1582.3310869631,-1590.278488448,-1599.168408451,-1475.239146005
gdb_130424,NCC1=NC(=O)N=NO1,2.29007,0.81442,0.61001,1.7415,60.86,-0.2499,-0.0471,0.2028,1680.3117,0.0842,-486.149975,-486.13836,-486.137416,-486.194872,33.545,-1345.357333185,-1349.621884349,-1356.732816337,-1262.900140549
gdb_8434,CC1(C)OC2CC12O,2.79748,2.12178,1.79701,2.1383,67.32,-0.2268,0.0695,0.2963,848.7278,0.151237,-384.901189,-384.892936,-384.891992,-384.93292,32.059,-1687.163995521,-1697.98287819,-1708.059417712,-1566.691680156
gdb_41452,C1OC23CCC4C2NC134,2.86456,2.15234,1.64987,1.7994,74.77,-0.2245,0.0488,0.2733,865.7031,0.150171,-401.806726,-401.800422,-401.799478,-401.836934,27.076,-1712.1112433251,-1724.1537685441,-1734.229680557,-1588.189510987
gdb_117625,CCOC(C)(C)C#CC,2.49926,0.82404,0.72582,0.8722,92.35,-0.2387,0.0549,0.2936,1747.7695,0.200809,-388.267562,-388.25546,-388.254516,-388.307115,41.995,-2149.208912365,-2162.0565316311,-2175.097423669,-1998.031954121
gdb_11602,C1CC1CNC(=O)N,6.12173,0.9056,0.81774,3.6192,69.73,-0.2402,0.0604,0.3006,1382.9077,0.154546,-381.149345,-381.140592,-381.139648,-381.184028,31.692,-1682.009009086,-1692.513509746,-1702.590049268,-1563.028910123
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_84168,CC1N=C(N)OCC1=O,2.83509,1.42183,0.99485,3.3071,70.79,-0.2262,-0.0222,0.2039,1162.7263,0.13582,-455.183091,-455.174346,-455.173402,-455.216854,32.388,-1663.003644003,-1672.624611991,-1682.107527999,-1547.434056455
gdb_76726,OC1C(O)C1COC=N,3.33797,0.93943,0.8374,4.7591,70.39,-0.244,0.0297,0.2736,1384.0631,0.146245,-476.181139,-476.171637,-476.170693,-476.216224,34.193,-1673.7070650161,-1683.741561435,-1693.817473448,-1552.3336467271
gdb_101412,CCC(O)C1OCC1=O,2.51795,1.14279,0.97364,1.52,72.07,-0.2579,-0.0387,0.2191,1295.0234,0.156714,-460.156846,-460.14725,-460.146306,-460.191979,34.478,-1807.0671602231,-1817.9318510491,-1828.600759067,-1679.346488399
gdb_88861,CC1CC1C1COCO1,3.46982,1.09341,0.98401,1.1841,78.27,-0.2546,0.0872,0.3417,1286.9841,0.183267,-424.21154,-424.202651,-424.201707,-424.246043,32.869,-1977.7213703181,-1990.8074430041,-2002.662343032,-1836.4904297241
gdb_28823,CC1=NC=NC(=N)C=C1,3.25831,1.38514,1.07822,3.2836,82.72,-0.2449,-0.0778,0.1671,1117.6605,0.12554,-396.951377,-396.943513,-396.942568,-396.983945,29.391,-1642.348557759,-1651.634435941,-1660.523728435,-1532.918518267
gdb_42566,O=C1C2C3C2C2(CN2)C13,3.2952,1.5884,1.31876,4.6119,72.86,-0.2309,0.0061,0.237,969.0173,0.125142,-400.681743,-400.674962,-400.674018,-400.712854,27.412,-1634.025905892,-1643.9920038301,-1652.881923833,-1524.0417759531
gdb_114777,CCN1CC2OC3C2C13,3.99219,1.23428,1.12064,2.1823,78.41,-0.1982,0.0805,0.2787,1159.3916,0.17204,-403.090026,-403.082369,-403.081424,-403.122266,30.493,-1889.541923111,-1902.5125341411,-1913.773810655,-1753.524327289
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_95619,CC1C(O)CCCC1=O,2.04502,1.74472,1.16838,4.1095,78.25,-0.2314,-0.0058,0.2256,1138.962,0.182874,-424.26978,-424.260695,-424.259751,-424.303264,34.861,-2014.2674944781,-2027.2305754,-2039.085475428,-1872.397122213
gdb_104766,CCC1(CC)OC1C=O,2.57857,1.22383,0.96634,3.2079,80.29,-0.2567,-0.0413,0.2154,1303.5687,0.179321,-424.222502,-424.212235,-424.211291,-424.257987,36.884,-1984.6001239761,-1996.8214892601,-2008.6763892881,-1843.9853972201
gdb_83297,CC1N2CCC(C2)C1=O,2.31066,1.89083,1.46217,2.1022,77.16,-0.2136,-0.012,0.2016,995.1993,0.173771,-403.169811,-403.162149,-403.161205,-403.201785,30.606,-1939.607728676,-1952.5752021611,-1963.837106184,-1803.42321546
gdb_14169,CC1(C)C2CC=CC12,3.73192,1.70934,1.68945,0.1574,79.89,-0.2203,0.0233,0.2436,910.6722,0.177632,-311.875653,-311.867947,-311.867003,-311.90686,30.864,-1944.149011309,-1957.0895019071,-1968.352033439,-1810.4889668
gdb_31238,CCc1c(nco1)NC,2.48272,1.27695,0.90667,1.8398,80.29,-0.187,0.0138,0.2008,1330.9464,0.15973,-419.239819,-419.230391,-419.229446,-419.275226,33.366,-1834.9342074041,-1845.904319742,-1856.572600251,-1707.281306552
gdb_118927,CCOC1(C)CCC1=O,2.51572,1.14851,1.02919,1.9744,79.95,-0.2223,-0.0241,0.1983,1319.051,0.179382,-424.233328,-424.223162,-424.222218,-424.269021,36.79,-1991.39353641,-2003.678280103,-2015.533180131,-1850.909331526
gdb_18800,C1C2C=CC3OC2C13,3.24369,3.0494,2.36028,1.6121,67.33,-0.2334,0.0035,0.2369,668.1943,0.133576,-346.560562,-346.555256,-346.554312,-346.589503,23.092,-1610.4359600551,-1621.3276337681,-1630.21818128,-1501.839880024
gdb_74146,CC1=CC(=O)CC1(C)O,2.44812,1.39852,1.0979,4.6837,79.22,-0.2334,-0.041,0.1924,1169.9206,0.157135,-423.074143,-423.064764,-423.063819,-423.108062,35.27,-1891.8461361591,-1902.8476239471,-1913.5159044561,-1763.619692081
gdb_67789,CC12C=CC3C4C1C2N34,3.17329,2.00578,1.48692,1.5982,79.25,-0.2224,0.0127,0.2351,910.3301,0.149265,-364.753635,-364.746925,-364.745981,-364.784097,28.627,-1815.472015769,-1827.2603998431,-1837.336311856,-1691.965694389
gdb_68533,CC12OC(C=C1)C1CC21,2.61782,1.98718,1.69056,1.4249,77.45,-0.2324,0.0103,0.2427,912.484,0.160774,-385.864766,-385.857822,-385.856878,-385.895432,29.816,-1897.136037029,-1909.666136741,-1920.335044759,-1767.124329846
gdb_73040,CC12CCC1N2CC#C,3.25015,1.11175,0.9789,1.4143,85.7,-0.2367,0.0497,0.2863,1288.9007,0.169138,-365.932388,-365.923259,-365.922315,-365.966464,34.877,-1927.298512132,-1939.346057423,-1950.607961446,-1792.689046506
gdb_71587,CC12OC3C1CC=CC23,2.777,1.63043,1.58314,1.9601,79.61,-0.2281,0.0097,0.2379,972.1162,0.160325,-385.847191,-385.839889,-385.838945,-385.878473,29.981,-1886.1075663541,-1898.4130178441,-1909.081925862,-1756.482404715
gdb_127685,Cn1c(=O)c(=O)ocn1,2.59775,1.86733,1.09391,4.2176,63.68,-0.2581,-0.07,0.1881,1007.4143,0.089141,-489.920483,-489.912684,-489.91174,-489.953697,27.316,-1362.224147596,-1368.883900613,-1375.994832601,-1272.795957479
gdb_63809,CC1(C)OC2C3CC2C13,3.32574,1.47746,1.40847,1.3126,81.67,-0.2333,0.0903,0.3236,1044.0865,0.183072,-387.059424,-387.051619,-387.050675,-387.091072,32.156,-2018.943064037,-2032.709983988,-2044.564884016,-1876.17660892
gdb_129202,N=C1NN=CC(=O)C=C1,3.46685,1.35235,0.97286,2.4973,78.49,-0.2506,-0.0901,0.1605,1116.1127,0.103306,-432.867282,-432.860002,-432.859058,-432.899565,27.295,-1453.244955555,-1461.119565996,-1468.823493989,-1356.751014098
gdb_99681,OCC(C#C)C1COC1,2.61277,1.07352,0.80428,1.8927,76.92,-0.2505,0.0358,0.2862,1401.7624,0.157621,-422.959302,-422.949659,-422.948715,-422.994817,34.455,-1819.7823750901,-1830.618200502,-1841.28710852,-1692.5574353761
gdb_39548,C1C=CC2C3C4C3N2C14,3.31018,2.03133,1.6121,1.6224,78.64,-0.2202,0.0163,0.2365,867.7929,0.151363,-364.749621,-364.743577,-364.742633,-364.779639,26.193,-1812.9531946431,-1825.1594997111,-1835.235411724,-1689.168259267
gdb_42704,O=C1C2C3CC4C3C2C14,3.17904,1.85858,1.7739,3.2223,74.1,-0.2315,-0.0122,0.2193,846.5461,0.13846,-384.63888,-384.632889,-384.631944,-384.669059,25.58,-1755.733158969,-1767.08416927,-1776.566457769,-1638.786816675
gdb_554,C1CC(C1)C#N,9.7226,2.37649,2.09674,4.1766,54.24,-0.3085,0.0282,0.3367,599.6434,0.109648,-249.362379,-249.35669,-249.355746,-249.391553,20.406,-1281.842127223,-1289.826551739,-1296.939366254,-1198.279891238
gdb_52371,C(COC(=O)C#N)C=O,5.94922,0.59452,0.55012,2.2697,65.88,-0.2763,-0.0787,0.1976,1835.6611,0.097935,-473.855599,-473.846173,-473.845229,-473.892212,30.515,-1470.1130249841,-1476.641001111,-1484.344929104,-1376.440363991
gdb_74032,CC1=C2CCC2COC1,2.15405,1.82903,1.06335,1.4615,86.73,-0.2246,0.0255,0.2501,1172.6174,0.183844,-387.085727,-387.077388,-387.076443,-387.118371,32.53,-2035.4484332641,-2048.8802634091,-2060.734535928,-1893.3069771111
gdb_116662,COC=NC(C=O)C#N,3.05279,0.86736,0.72573,4.1555,70.86,-0.2649,-0.0459,0.2189,1518.1448,0.109023,-453.945245,-453.935261,-453.934317,-453.982179,32.329,-1514.095758303,-1521.162137152,-1529.45906115,-1413.886963566
gdb_26412,CC(C)Oc1c[nH]cn1,4.27418,0.97131,0.87757,2.5028,78.83,-0.1925,0.0337,0.2262,1374.3468,0.15958,-419.248824,-419.239825,-419.238881,-419.283156,33.428,-1840.5849259491,-1851.824239648,-1862.493147666,-1712.2574529221
gdb_52086,N=COCC12CC(C1)C2,4.85085,0.81016,0.78538,3.2109,83.11,-0.2602,0.0225,0.2828,1514.7028,0.171478,-403.093717,-403.085064,-403.084119,-403.129153,31.684,-1891.8580588301,-1904.203670896,-1915.46494741,-1757.845981772
gdb_65904,CC1(COC1)C(=O)C#N,2.6718,1.25684,1.16292,2.995,69.79,-0.2702,-0.0936,0.1765,1116.4092,0.122326,-437.87936,-437.870279,-437.869335,-437.914392,31.415,-1621.3564991821,-1629.878698911,-1638.768618914,-1513.57680836
gdb_29956,Cn1ccc(c1N)C=O,3.37856,1.22736,0.90731,6.124,81.46,-0.1998,-0.0156,0.1842,1239.3384,0.136503,-418.056838,-418.047953,-418.047009,-418.090376,32.373,-1720.4546029891,-1729.9883472261,-1739.471263234,-1604.999849588
gdb_85262,CC1CC2(CO2)C(=O)O1,2.5691,1.59251,1.19534,4.3982,68.42,-0.2613,-0.0098,0.2515,1064.8664,0.135613,-458.990132,-458.982055,-458.981111,-459.023206,30.214,-1702.7952447111,-1712.83601622,-1722.3189322281,-1587.1534936281
gdb_23359,CC12CN3C(C13)C2=NO,2.76163,1.55388,1.17988,1.543,76.09,-0.2325,0.0131,0.2456,1063.0966,0.135302,-417.89426,-417.886315,-417.885371,-417.926463,30.812,-1618.435444787,-1628.5590474841,-1638.041963492,-1502.1429668711
gdb_8754,CN(C=O)C(=N)C#C,4.29669,1.43522,1.08321,4.3991,68.64,-0.2547,-0.056,0.1987,1018.001,0.105637,-378.711633,-378.703139,-378.702195,-378.745478,29.453,-1408.026029506,-1415.138844021,-1422.843399523,-1315.262001545
gdb_61853,CC(OC=O)C1COC1,2.90524,0.96113,0.77395,3.4084,72.98,-0.2578,0.0029,0.2607,1454.2412,0.157236,-460.16276,-460.153117,-460.152173,-460.199353,33.039,-1810.7782484491,-1821.6134463521,-1832.2823543701,-1683.973739765
gdb_115317,CN1CCC(CO)C1=O,2.79949,1.30368,0.9331,4.941,76.74,-0.2479,0.0227,0.2706,1268.041,0.172537,-440.33744,-440.328408,-440.327464,-440.371338,33.226,-1908.1205820741,-1920.2277407201,-1931.489644743,-1772.887372502
gdb_5923,CC(C)(OC=N)C#N,3.46892,1.32483,1.21538,5.7459,67.71,-0.2794,0.0055,0.2849,1049.1707,0.127879,-379.929137,-379.920103,-379.919159,-379.962819,31.811,-1544.1691271281,-1552.720192271,-1561.610739783,-1437.931853428
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_113699,CC(C)(O)C1CC1CO,2.23247,1.30705,1.0573,3.0985,81.67,-0.2441,0.0595,0.3035,1275.9414,0.204421,-425.413387,-425.40326,-425.402316,-425.447719,39.435,-2104.0395595271,-2118.125881559,-2131.166773597,-1949.330353122
gdb_86870,CC1OC(OC1=O)C=O,3.30807,1.17155,0.93931,2.46,62.84,-0.2661,-0.0555,0.2106,1202.5394,0.110292,-494.942293,-494.933727,-494.932782,-494.976734,29.681,-1536.4426088111,-1544.398795422,-1552.695091911,-1434.773600631
gdb_29668,CN1C(=N)OC=C1C=O,3.20362,1.40331,0.98184,2.6004,73.94,-0.2116,-0.0655,0.1462,1122.5623,0.112478,-453.979688,-453.971351,-453.970407,-454.013174,29.694,-1535.70905079,-1543.808936962,-1552.10586096,-1433.336605021
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_118158,COCC(O)C1CCC1,2.36688,1.0444,0.76135,1.7793,82.96,-0.2559,0.0673,0.3232,1557.0924,0.204339,-425.399726,-425.389295,-425.388351,-425.435922,37.532,-2095.467159078,-2109.362718374,-2122.403610412,-1941.9276294491
gdb_107690,OCC12COCCC1O2,3.25461,1.26906,1.0586,2.5759,70.82,-0.2556,0.0734,0.329,1166.829,0.16014,-460.143029,-460.134774,-460.13383,-460.176067,31.547,-1798.3968683701,-1810.103048765,-1820.771956783,-1669.361565191
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_88998,CC1CN1CC1COC1,4.03961,0.80967,0.75202,2.1085,82.74,-0.2282,0.0829,0.3112,1587.3463,0.193748,-404.29086,-404.28133,-404.280385,-404.326625,34.428,-2015.224445703,-2028.7968378641,-2041.244106388,-1868.047857334
gdb_128973,c1cc2c(c[nH]n2)nc1,3.99101,1.71836,1.20118,1.4293,77.94,-0.2248,-0.0493,0.1755,941.2486,0.106733,-395.79058,-395.784808,-395.783864,-395.820579,23.638,-1541.789613,-1550.611134522,-1558.315062515,-1444.118464659
gdb_57641,CC(O)(CC1CO1)C#C,3.12954,0.98661,0.93234,2.872,77.74,-0.2626,0.0428,0.3054,1343.8007,0.155409,-422.964476,-422.954488,-422.953544,-422.999393,36.97,-1823.0291066561,-1833.6484414631,-1844.3173494811,-1695.42891656
gdb_128033,CN=CNc1cnon1,4.88244,0.92294,0.77995,4.765,73.44,-0.2404,-0.0395,0.2008,1393.7213,0.112937,-450.08474,-450.076623,-450.075679,-450.118132,28.928,-1440.755016419,-1448.992327062,-1457.28925106,-1337.963394638
gdb_109983,COC1C(C)CC1C#C,1.77858,1.63723,1.17036,1.12,84.76,-0.2391,0.0473,0.2864,1203.3903,0.180291,-387.038657,-387.028709,-387.027765,-387.073321,36.848,-2005.9115846341,-2018.333752798,-2030.188652826,-1865.037696661
gdb_32604,CCN1C=C(C)OC1=N,3.03031,1.21266,0.93771,3.257,81.13,-0.1815,0.0363,0.2178,1301.9446,0.158854,-419.245885,-419.236528,-419.235584,-419.280812,34.013,-1838.740676998,-1849.7553424751,-1860.424250493,-1710.7865718261
gdb_61464,C[NH+](CC([O-])=O)C1CC1,3.15388,0.9426,0.87749,5.1239,76.0,-0.2454,0.0213,0.2667,1401.4374,0.170192,-440.294407,-440.285035,-440.28409,-440.329222,34.47,-1881.116987277,-1893.010792863,-1904.272069377,-1746.459203458
gdb_100899,COC(C#C)C(O)CO,2.49306,1.03673,0.8502,3.2918,74.2,-0.2517,0.024,0.2756,1407.6794,0.155887,-460.103911,-460.093415,-460.092471,-460.139613,37.599,-1773.8499713081,-1784.149904034,-1794.818812052,-1646.486352105
gdb_59062,CC(O)C1C(O)C1(C)O,2.0928,1.25973,1.04002,2.2815,75.21,-0.2323,0.0641,0.2964,1283.6112,0.17845,-461.339305,-461.32837,-461.327426,-461.374886,40.328,-1921.2192049401,-1933.0207667031,-1944.8756667311,-1780.408695376
gdb_45303,N=C1OC2CC=CC2O1,3.59397,1.49479,1.25909,4.5415,70.62,-0.2484,-0.0062,0.2422,997.2064,0.127034,-437.922411,-437.915604,-437.914659,-437.954086,26.467,-1648.3713891411,-1658.320544336,-1667.20983683,-1538.4851506061
gdb_19041,O=C1OC2CC3C2C13,4.35781,2.23345,1.90607,4.6489,60.03,-0.2594,0.0083,0.2678,709.9905,0.109764,-382.551572,-382.546113,-382.545169,-382.581023,22.139,-1468.4614212961,-1477.479353135,-1485.183908637,-1373.300308955
gdb_35525,N#CC1NC2COC1C2,3.17979,1.49768,1.38868,5.8938,71.11,-0.2544,0.0281,0.2825,975.6052,0.139524,-418.011316,-418.004334,-418.00339,-418.042811,27.669,-1691.889138291,-1702.617032155,-1712.099948163,-1575.152384003
gdb_107484,CCC12OC1CC21CC1,2.13175,1.63896,1.20927,1.8426,82.25,-0.2418,0.0809,0.3226,1148.6967,0.18135,-387.04299,-387.034115,-387.033171,-387.076431,34.267,-2008.630581131,-2021.726066452,-2033.58096648,-1866.989249651
gdb_5895,CC(C)(CCOC)O,4.15108,0.906,0.88821,0.331,75.57,-0.2477,0.064,0.3117,1438.7483,0.196716,-387.337308,-387.326756,-387.325812,-387.372713,37.888,-1960.1473532641,-1973.077803718,-1985.52632726,-1815.238582421
gdb_53299,CC#CC1CN1CC#C,2.11456,1.26325,0.9197,1.364,86.21,-0.2226,0.032,0.2546,1333.6434,0.144474,-364.71546,-364.705363,-364.704419,-364.75175,35.485,-1791.5168596941,-1801.179870785,-1811.255782798,-1671.6676607661
gdb_2443,C1C2CC1OCC2,3.95648,3.33171,2.6153,1.418,62.84,-0.2343,0.0847,0.319,613.3067,0.151737,-309.704732,-309.699163,-309.698219,-309.733687,22.921,-1604.409363619,-1616.0239277,-1625.508098726,-1491.578225347
gdb_3594,CC1CC1N1CC1,5.18518,1.86624,1.57487,1.0499,69.29,-0.2313,0.0887,0.32,846.0297,0.159881,-289.795079,-289.787705,-289.786761,-289.826508,27.571,-1648.831980747,-1660.2024438271,-1670.279610858,-1530.815735608
gdb_14290,OC1C2CC(=O)NC12,3.83728,1.77683,1.73446,3.454,60.32,-0.2434,0.0238,0.2672,804.6424,0.119963,-399.820804,-399.813788,-399.812844,-399.852109,26.702,-1488.4601331261,-1497.3889586871,-1505.686510194,-1387.468834666
gdb_119091,COC1(COC1)CCO,2.33727,1.085,0.86685,2.268,74.75,-0.2494,0.0703,0.3197,1409.2568,0.180198,-461.316581,-461.306234,-461.30529,-461.353115,36.293,-1906.9596904241,-1919.1302274791,-1930.9851275071,-1766.7471969371
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_106549,CC1C2OC1(CO)C2C,1.91888,1.60119,1.15088,2.1721,78.94,-0.2418,0.0784,0.3202,1195.8223,0.180835,-424.161342,-424.15191,-424.150966,-424.19522,35.843,-1946.2216735361,-1958.967008835,-1970.821908863,-1804.598539817
gdb_121398,CCCC1OCCCO1,4.05738,0.84275,0.73621,1.6082,83.02,-0.2564,0.0938,0.3501,1633.2598,0.206525,-425.444483,-425.435103,-425.434159,-425.479141,35.208,-2123.5525793911,-2138.1076506461,-2151.1485426841,-1969.0479409201
gdb_76411,CC1C(O)C1(C)N1CC1,2.77156,1.15411,1.04922,0.6618,83.34,-0.2221,0.0722,0.2943,1286.4798,0.191936,-404.29618,-404.286072,-404.285128,-404.33093,37.979,-2018.5627935831,-2031.772485542,-2044.220381575,-1870.7492835791
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_5661,c1coc2c1occ2,5.39952,2.25391,1.59014,0.0,61.77,-0.2031,-0.0023,0.2008,723.0864,0.086763,-381.362751,-381.357477,-381.356533,-381.391967,21.04,-1350.3171643211,-1357.674079837,-1364.192643329,-1268.3795491371
gdb_98434,CC1(CCO1)C(=O)CO,2.67487,1.20248,1.03551,3.268,71.59,-0.2502,-0.03,0.2202,1232.1622,0.156611,-460.161057,-460.151465,-460.150521,-460.196355,34.547,-1809.7096006221,-1820.576801484,-1831.2457095021,-1682.092467783
gdb_50339,O=CN1CC2CC=CC12,3.82689,1.19098,1.04051,4.5018,79.12,-0.2362,0.0028,0.239,1166.3539,0.14962,-401.970135,-401.962426,-401.961482,-402.00368,28.75,-1814.6518615061,-1825.8127365801,-1835.888648593,-1692.824126701
gdb_114787,OCC1CC2CC3C2N13,3.12674,1.42315,1.28057,2.7557,77.03,-0.2455,0.0879,0.3335,1062.6447,0.173624,-403.106555,-403.099072,-403.098128,-403.138453,30.247,-1899.9140193721,-1912.993816968,-1924.255720991,-1763.6818154721
gdb_105372,COC1(CC1)CN2CC2,2.40504,1.35635,1.08003,1.3426,82.23,-0.2147,0.0835,0.2982,1234.4777,0.192823,-404.281496,-404.271836,-404.270892,-404.316461,36.029,-2009.348451427,-2022.8392674181,-2035.287163451,-1861.6698558581
gdb_60998,OC(C=O)C1OC1C#C,3.42182,1.09586,0.93014,2.8682,69.16,-0.2605,-0.046,0.2146,1222.8968,0.108494,-457.697873,-457.688847,-457.687903,-457.732327,32.213,-1519.7427117941,-1527.410871774,-1535.707795772,-1418.337884903
gdb_95515,CC1CCC=CC11CC1,2.41353,1.53738,1.24057,0.2426,91.63,-0.221,0.0309,0.2519,1153.582,0.207663,-351.168447,-351.159912,-351.158968,-351.200967,34.761,-2223.6892105931,-2238.7757819711,-2251.816674009,-2068.3550052241
gdb_29085,Cc1c[nH]c(=O)c(=O)[nH]1,3.07122,1.41821,0.9761,6.862,73.42,-0.211,-0.0343,0.1767,1143.0094,0.114081,-454.029235,-454.02129,-454.020346,-454.06175,29.812,-1566.8002392131,-1575.146108913,-1583.443032911,-1463.818482205
gdb_71210,CC12NC3C(OC13)C2=O,2.41649,2.07402,1.6437,2.1842,67.64,-0.2224,-0.0283,0.1941,880.9915,0.124985,-437.836825,-437.829794,-437.82885,-437.868084,27.749,-1594.665403867,-1604.473997046,-1613.363917049,-1484.518121588
gdb_129137,N=C1N=CON=NC1=O,2.03956,1.11839,1.09931,3.2532,56.55,-0.2881,-0.1036,0.1846,1174.3576,0.062519,-484.934899,-484.925454,-484.92451,-484.974639,28.226,-1210.737827415,-1214.586967621,-1220.511907599,-1138.415532638
gdb_37158,C1C2N1C1C3C4CC23C14,4.02575,1.84486,1.63126,1.4422,78.64,-0.2269,0.087,0.3139,862.009,0.150796,-364.682516,-364.676795,-364.675851,-364.712109,25.649,-1770.844203198,-1783.2531936731,-1793.329105686,-1646.792576497
gdb_61906,CC(=O)N(C)CCC#C,3.50678,0.82598,0.7096,3.7106,83.26,-0.237,0.0284,0.2654,1611.0333,0.167948,-403.147336,-403.136498,-403.135553,-403.184234,37.843,-1925.504463901,-1936.4789688021,-1947.740245316,-1792.409805001
gdb_132628,c1c(cnc(c1F)O)N,3.10734,1.36549,0.94958,3.0934,69.83,-0.2017,-0.0195,0.1823,1130.5898,0.101891,-478.030678,-478.023145,-478.022201,-478.062456,29.255,-1471.1459047981,-1478.861755462,-1486.565683455,-1374.474378294
gdb_83493,CN1C2CCC1C(=O)C2,2.71202,1.5157,1.46578,3.2994,77.71,-0.2199,-0.0091,0.2108,1026.0099,0.173279,-403.172743,-403.165079,-403.164135,-403.20457,30.883,-1941.4475850641,-1954.4138035311,-1965.675707554,-1805.170828025
gdb_45381,N=C1NC2COC12C#N,2.26582,1.82556,1.29698,6.7364,69.05,-0.2596,-0.0284,0.2312,976.9996,0.101611,-432.830828,-432.823354,-432.82241,-432.86289,27.903,-1430.369742469,-1438.122616164,-1445.826544157,-1333.737121523
gdb_99424,COC(C#N)(C#N)C#N,1.75606,1.53533,1.34849,3.5093,64.19,-0.3438,-0.0765,0.2673,1050.0694,0.074774,-431.647153,-431.637986,-431.637042,-431.681345,30.739,-1315.454646808,-1320.368042278,-1326.885978261,-1233.529581804
gdb_7640,CC(C)C1CC(C)O1,3.63797,1.31304,1.24457,1.4679,78.29,-0.2395,0.0835,0.3231,1134.9415,0.198903,-350.205323,-350.195974,-350.19503,-350.239334,34.635,-2014.0014306621,-2027.687401952,-2040.135925494,-1868.473935945
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_83710,CC1C2OCC2NC1=O,2.62553,1.70477,1.22063,3.6849,71.78,-0.2423,0.0281,0.2704,1036.8645,0.149406,-439.116797,-439.108936,-439.107992,-439.149346,29.961,-1770.0077337011,-1781.0725998981,-1791.148511911,-1647.29897626
gdb_46669,O=C1CNC2C3CC12N3,2.84466,1.79439,1.34877,3.7463,73.35,-0.234,-0.0292,0.2048,954.5518,0.138418,-417.915297,-417.908511,-417.907567,-417.946427,27.579,-1631.6363516201,-1642.487237248,-1651.970153256,-1514.670556547
gdb_121432,C(CO)N=C(N)NC=O,4.96654,0.6899,0.623,1.7935,75.77,-0.2362,-0.0175,0.2186,1730.4373,0.147522,-472.439224,-472.429408,-472.428464,-472.474963,34.884,-1674.782615442,-1684.619446526,-1694.695358539,-1553.459397873
gdb_121286,CCOC1CCC=C1C,2.87359,1.03171,0.80777,0.9981,89.77,-0.2295,0.0301,0.2595,1512.2522,0.204913,-388.30832,-388.298251,-388.297307,-388.344026,36.787,-2174.784924187,-2188.90826925,-2201.949161288,-2021.19393882
gdb_67743,CC12OC3C1C3(O)C=C2,3.45877,1.57382,1.37105,0.3709,72.2,-0.2169,0.0017,0.2186,971.132,0.134541,-421.778401,-421.770841,-421.769897,-421.809655,31.009,-1706.607989395,-1716.9738105661,-1726.456726574,-1590.0801956041
gdb_95744,OC1CCCC(=C1)C#N,2.82025,1.15967,0.86099,3.8953,80.87,-0.2659,-0.0421,0.2238,1307.7609,0.149015,-401.983878,-401.97541,-401.974466,-402.017057,31.917,-1823.2757176931,-1833.960313436,-1844.036225449,-1701.2183145941
gdb_86413,CC1CC(C)C2CC1O2,2.1036,1.82091,1.37255,1.6494,83.85,-0.235,0.0766,0.3116,1093.8565,0.207646,-388.293749,-388.285272,-388.284328,-388.326295,34.131,-2165.6414905481,-2180.7638299391,-2193.804721977,-2010.0675767411
gdb_124589,CC(C)n1cc(nn1)O,3.75065,0.99944,0.95424,3.3015,74.67,-0.2238,0.0042,0.228,1308.4871,0.147701,-435.27591,-435.267052,-435.266108,-435.310012,32.724,-1708.9774633791,-1719.416075594,-1729.491987607,-1586.883037249
gdb_10589,CC1OC1(C=O)C#C,3.11773,1.76625,1.31716,3.0283,65.87,-0.2624,-0.0503,0.212,931.7524,0.102982,-382.490509,-382.482192,-382.481247,-382.523055,29.727,-1430.143839229,-1437.368350346,-1445.072278339,-1336.924867243
gdb_47586,N=C1OCOC2COC12,2.52673,1.93714,1.21661,3.5207,66.23,-0.263,-0.007,0.256,986.1538,0.12615,-474.998534,-474.991344,-474.990399,-475.030757,27.013,-1559.4634039851,-1569.171595724,-1578.0608882181,-1449.66501671
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_108768,CCC1=CC(=O)CCN1,2.93018,1.12129,0.8891,5.4726,85.37,-0.2116,-0.0231,0.1885,1356.1193,0.172368,-403.199888,-403.190962,-403.190017,-403.233954,33.539,-1958.4813168691,-1970.6556189781,-1981.916895492,-1823.609552481
gdb_31646,Cc1cc(cn1C)NC,3.46327,1.05594,0.82379,1.4685,89.24,-0.1635,0.055,0.2185,1447.203,0.182386,-383.301056,-383.290913,-383.289969,-383.33633,36.676,-2009.694208886,-2021.993385286,-2033.848285314,-1868.842911237
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_86160,CC1OC(C)C(=O)C=C1,2.76091,1.40372,0.98349,3.2538,79.65,-0.2315,-0.055,0.1766,1216.6683,0.1582,-423.061916,-423.053054,-423.05211,-423.095466,33.272,-1884.1735836161,-1895.499493557,-1906.1684015751,-1755.7155887171
gdb_23080,ON=C1CN2CCC2=C1,4.96902,1.05986,0.89938,2.7255,83.21,-0.1869,-0.0108,0.1761,1258.0554,0.137182,-417.948791,-417.941063,-417.940119,-417.980955,29.82,-1652.654138066,-1662.913910216,-1672.396826224,-1536.337187299
gdb_92359,CC12COC(CC1O)O2,2.19823,1.94982,1.54335,2.3599,69.43,-0.2477,0.066,0.3137,963.4145,0.160212,-460.173989,-460.166042,-460.165098,-460.206004,31.494,-1817.8245470101,-1829.724000177,-1840.392908195,-1688.1473021241
gdb_37491,C1C=C2C3OC4C3C1C24,3.91063,1.93462,1.66689,2.1808,76.89,-0.2072,-0.0359,0.1712,830.012,0.138308,-384.576225,-384.570605,-384.569661,-384.605755,25.108,-1716.4165825741,-1728.0003987141,-1737.483314722,-1599.062986939
gdb_29970,Cn1ccc(c1)OC=O,5.93604,0.82702,0.75287,5.8614,74.51,-0.219,0.0057,0.2247,1461.2978,0.123938,-437.934009,-437.925352,-437.924408,-437.968658,30.283,-1655.649238523,-1664.437502068,-1673.3274220711,-1547.629211754
gdb_108495,COC12COC1CC=C2,2.70531,1.56732,1.24006,1.8544,76.52,-0.2458,0.0107,0.2565,1075.4953,0.159338,-423.003902,-422.995726,-422.994782,-423.036683,31.068,-1847.76927649,-1859.5256576051,-1870.194565623,-1718.82872717
gdb_28437,Cc1ccc(c(c1)C)O,2.99675,1.30194,0.91801,1.543,87.62,-0.2066,0.0066,0.2132,1279.485,0.159184,-385.974244,-385.965152,-385.964208,-386.00875,33.952,-1965.834467331,-1977.0166777111,-1987.685585729,-1838.2323947081
gdb_20939,CCNc1[nH]ncn1,7.41463,1.1341,1.00022,4.3172,67.21,-0.2134,0.0374,0.2509,1150.4869,0.133114,-376.128247,-376.120492,-376.119548,-376.16092,27.649,-1508.237334279,-1517.590355924,-1526.480903436,-1401.006713832
gdb_84010,CC1C2COCCC12O,2.07915,1.58558,1.33602,2.3122,77.8,-0.2413,0.0747,0.316,1105.0784,0.183304,-424.211666,-424.202898,-424.201954,-424.24458,34.275,-1977.8004364521,-1990.962437727,-2002.817337755,-1835.572384057
gdb_75898,CC1C(=O)NCC1(C)O,2.36046,1.5173,1.16638,4.178,74.87,-0.2396,0.0349,0.2745,1127.5048,0.170328,-440.340023,-440.330618,-440.329674,-440.373605,35.945,-1909.741437821,-1921.61453561,-1932.876439633,-1774.309935405
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_125811,Cc1c(con1)C(=O)N,2.72181,1.49225,0.9795,3.6809,68.38,-0.2633,-0.036,0.2273,1132.027,0.112751,-453.982293,-453.97393,-453.972986,-454.015784,30.335,-1537.3437117351,-1545.427282673,-1553.724206671,-1434.974403511
gdb_63283,CC1(C)OC(=O)C11CO1,2.10162,1.72856,1.30073,4.3231,68.68,-0.2688,-0.0126,0.2562,1048.5701,0.133259,-458.973563,-458.96477,-458.963826,-459.006791,32.449,-1692.3980480901,-1701.989523155,-1711.472439163,-1576.8529333931
gdb_72820,CC12CNC1C(=O)CN2,2.62275,1.52518,1.31302,3.52,75.02,-0.2203,-0.019,0.2013,1056.0483,0.160288,-419.198324,-419.190053,-419.189109,-419.23109,31.983,-1808.8957214491,-1820.5918617,-1831.260769718,-1679.585569328
gdb_79322,CC1C2N3CC1C23C=O,3.60132,1.22256,1.15452,3.1015,78.09,-0.2477,-0.0297,0.218,1129.6919,0.147616,-401.894388,-401.886479,-401.885535,-401.926973,30.046,-1767.119937283,-1778.1553105571,-1788.23122257,-1644.689793838
gdb_125351,Cc1cnc2n1nno2,3.40155,1.78841,1.18077,3.3254,66.36,-0.2422,-0.0668,0.1754,952.8362,0.090437,-448.889095,-448.882358,-448.881413,-448.920343,25.016,-1318.328638028,-1325.654805603,-1332.765110082,-1227.562598723
gdb_48340,C1C(=O)CC1(C=O)C#N,2.1603,1.46223,1.02808,1.5933,67.82,-0.2749,-0.066,0.2089,1124.8928,0.09805,-436.708915,-436.700388,-436.699444,-436.743424,29.948,-1514.7433475911,-1521.836081818,-1529.5400098111,-1420.0064313341
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_94810,CC1OCC2(CC2)C1O,2.31717,1.6352,1.23401,1.4625,77.93,-0.2403,0.0591,0.2993,1106.7207,0.182013,-424.214947,-424.205671,-424.204727,-424.249879,34.913,-1979.8592934811,-1992.7025201841,-2004.557420212,-1838.8975542481
gdb_76887,CC1C2COC(C2)C1O,2.29117,1.83998,1.51844,2.3326,76.32,-0.2441,0.0729,0.317,998.4134,0.185477,-424.240125,-424.232403,-424.231459,-424.271941,31.718,-1995.658715083,-2009.477090772,-2021.3319908,-1852.7416578061
gdb_20195,C1=CC2C=CC3C1N23,3.65456,3.0273,2.28937,1.6991,68.85,-0.2082,0.0025,0.2108,651.4233,0.122236,-325.504751,-325.499516,-325.498572,-325.533627,22.403,-1563.485736675,-1573.5334107831,-1581.83096229,-1461.4822661981
gdb_88645,CC1OC1C1CC(=O)N1,4.75115,0.84697,0.77909,3.6752,73.91,-0.2522,0.033,0.2852,1455.5191,0.14659,-439.089033,-439.080155,-439.079211,-439.123594,32.328,-1752.5855738251,-1763.012263369,-1773.088175382,-1631.1393644921
gdb_61509,CC(CN(C)C=O)C=O,2.9995,0.83182,0.76812,3.1357,77.49,-0.2419,-0.0352,0.2067,1541.6532,0.167982,-440.318902,-440.308257,-440.307312,-440.356083,36.367,-1896.487820232,-1907.5828068611,-1918.844083375,-1763.314722707
gdb_78681,CN1C2C3C1C2(O)C3=O,3.4387,1.51417,1.19914,1.3101,69.48,-0.2183,-0.0061,0.2122,1014.1006,0.122438,-437.795293,-437.78728,-437.786336,-437.827674,30.276,-1568.6037000791,-1577.7960794201,-1586.685999423,-1459.160482898
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_12807,CC12NC1CCC=C2,3.35313,2.01953,1.54331,1.5798,76.59,-0.2308,0.0202,0.2509,898.0042,0.167489,-327.920547,-327.913197,-327.912253,-327.951724,29.199,-1823.716229011,-1835.9909325601,-1846.660468087,-1696.414733199
gdb_116361,CCC1CC=CCCO1,2.99478,1.13889,0.87822,0.8175,88.06,-0.2314,0.0213,0.2527,1399.6788,0.20657,-388.303353,-388.294018,-388.293074,-388.337627,35.523,-2171.6680869841,-2186.2520236531,-2199.292915691,-2017.1785087291
gdb_130765,C1CN1c2noc(=O)o2,5.2597,1.10533,0.95354,5.2921,61.59,-0.2635,-0.0052,0.2582,1152.9637,0.089532,-489.865905,-489.858821,-489.857877,-489.898167,25.58,-1327.9759613941,-1335.084383346,-1342.195315334,-1237.950382709
gdb_86778,CC1C(O)CC1CC#C,2.76588,1.05165,0.94294,1.4031,84.4,-0.2521,0.0609,0.313,1352.0229,0.180441,-387.046422,-387.036513,-387.035569,-387.081087,37.347,-2010.7841920191,-2023.230833034,-2035.085733062,-1869.910931555
gdb_101392,OCC(O)C1CN=CO1,4.11123,0.9644,0.92907,1.1655,67.62,-0.2593,0.0113,0.2706,1289.1199,0.148323,-476.226062,-476.217384,-476.21644,-476.260058,31.776,-1701.8966518231,-1712.448215658,-1722.524127671,-1579.839876233
gdb_97247,CN=C1OCCNC1C,2.30197,1.52055,0.96543,2.6477,82.82,-0.2286,0.0251,0.2537,1266.5399,0.183439,-420.412561,-420.403212,-420.402268,-420.447003,34.523,-1942.988747168,-1955.785538205,-1967.640438233,-1801.359338359
gdb_83836,CC1C2CCOC(=O)N12,2.28473,1.93599,1.30264,5.115,71.83,-0.2555,0.0324,0.2879,1010.2791,0.149183,-439.108118,-439.100279,-439.099335,-439.140431,29.994,-1764.5615830901,-1775.640254485,-1785.716166498,-1641.704733525
gdb_41141,C1OC23C=CCC2OC13,3.3035,1.7549,1.35841,1.2241,73.09,-0.2329,-0.0026,0.2304,946.9426,0.137572,-421.790382,-421.783709,-421.782765,-421.82134,26.987,-1714.1261747241,-1725.048596378,-1734.531512386,-1597.4126382691
gdb_45387,N=C1OC2COC12C#N,2.31904,1.83948,1.28246,4.8883,64.66,-0.2897,-0.0426,0.2471,961.2871,0.089261,-452.710307,-452.703078,-452.702134,-452.742268,26.575,-1367.012668775,-1374.0307294311,-1381.141661419,-1277.0542335531
gdb_93763,CC1NCC(C)=CC1=O,2.90502,1.29261,0.9284,4.1218,84.62,-0.2222,-0.0422,0.18,1287.9532,0.171017,-403.185527,-403.176477,-403.175533,-403.219148,34.113,-1949.46966012,-1961.566151113,-1972.828055136,-1814.3186542271
gdb_29227,NC1=NC(=N)OC=C1O,3.23045,1.45637,1.00382,6.3151,70.92,-0.205,-0.0328,0.1722,1088.661,0.101016,-470.036584,-470.028126,-470.027182,-470.070162,30.81,-1422.80763151,-1429.94240884,-1437.646336833,-1326.870290536
gdb_29938,Cn1cnc(c1C=O)O,2.5034,1.72015,1.02619,5.7802,72.49,-0.2253,-0.0523,0.173,1087.7411,0.113946,-454.005675,-453.997801,-453.996857,-454.038188,28.585,-1552.016127173,-1560.406550012,-1568.70347401,-1449.033115147
gdb_61764,CC(OC=O)C(C)(C)C,2.52604,1.02336,0.89674,4.0002,83.21,-0.2746,0.01,0.2847,1435.9555,0.201821,-425.46666,-425.455515,-425.454571,-425.503034,40.615,-2137.468846484,-2150.916364354,-2163.957256392,-1984.041013457
gdb_76486,CC1C(C)C11CC(C)O1,2.87826,1.08352,0.97571,1.5101,86.8,-0.2157,0.078,0.2937,1381.9924,0.20359,-388.272952,-388.262799,-388.261855,-388.308019,37.839,-2152.591185875,-2166.6618201821,-2179.70271222,-1998.5992222571
gdb_3655,Cc1c(onn1)C,3.52739,3.48847,1.79299,4.1512,56.29,-0.2563,-0.03,0.2263,681.7208,0.100671,-340.632285,-340.62535,-340.624406,-340.663589,23.796,-1262.0824963221,-1269.2844171151,-1276.396604121,-1176.8510863971
gdb_81145,CC1C2CCC1(O2)C#N,2.60008,1.5199,1.29598,4.7734,75.78,-0.27,0.0008,0.2708,1050.3699,0.148698,-401.946751,-401.938887,-401.937942,-401.978915,30.633,-1799.9781910501,-1811.0418022291,-1821.117086733,-1677.283866316
gdb_91495,CC1OC2CC11CCC21,2.54518,1.80138,1.47135,1.5945,82.8,-0.2285,0.0707,0.2992,1007.7667,0.18417,-386.999012,-386.991595,-386.99065,-387.030269,31.312,-1981.033990329,-1995.044383772,-2006.898656291,-1838.022179193
gdb_42386,N=C(OC(=O)C#C)C#N,3.68882,0.96015,0.8409,2.5412,66.62,-0.3074,-0.0886,0.2188,1288.3292,0.062841,-451.527489,-451.518858,-451.517914,-451.562355,29.078,-1252.635348327,-1256.996535877,-1262.921475855,-1177.870788522
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_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_84320,OC1C=CC(=O)C2OC12,3.32271,1.45942,1.12032,2.0465,67.65,-0.256,-0.0703,0.1857,1033.2979,0.11311,-457.76489,-457.757502,-457.756558,-457.796944,28.227,-1561.7964824471,-1570.4925021691,-1578.789426167,-1458.885633956
gdb_30172,CC1CC2=C(NC=N2)O1,4.35215,1.30326,1.05856,2.5741,74.32,-0.1839,0.0434,0.2273,1119.3245,0.138505,-418.036861,-418.029325,-418.028381,-418.06932,28.998,-1707.918855696,-1718.299109574,-1727.7820255821,-1591.7870200841
gdb_81905,CN1C2CC2C(=O)C1=N,2.33306,1.94177,1.16486,4.3919,75.79,-0.2248,-0.0571,0.1677,1041.8544,0.137014,-418.025408,-418.017307,-418.016363,-418.058212,30.26,-1700.7319951191,-1710.7577064121,-1720.24062242,-1584.8166501121
gdb_67315,NC12C3CC1N3C2C#N,3.20163,1.47799,1.23746,4.1491,74.1,-0.2548,0.0076,0.2624,1015.1114,0.125418,-396.839259,-396.831842,-396.830898,-396.87101,28.952,-1571.993503697,-1581.559878402,-1590.449798405,-1462.050789352
gdb_63744,CC1(O)CC2(CO2)C=C1,3.40667,1.14382,1.11235,2.0206,78.27,-0.2464,0.0005,0.2469,1189.0042,0.157707,-423.017699,-423.009018,-423.008074,-423.051094,33.789,-1856.4270181631,-1867.8665072331,-1878.535415251,-1727.871759369
gdb_67710,CC12C3OCC1COC23,2.23956,1.98295,1.69648,2.6769,73.46,-0.2199,0.0868,0.3067,937.5018,0.161048,-423.012306,-423.00493,-423.003986,-423.043872,29.292,-1853.0428621261,-1865.301250441,-1875.970158459,-1723.3398893711
gdb_128000,CN=C1ON=CNC1=N,2.61281,1.64445,1.0156,4.4317,75.41,-0.2418,-0.0415,0.2003,1111.8388,0.112406,-450.093025,-450.0846,-450.083656,-450.127348,29.885,-1445.953928484,-1453.997966355,-1462.294890353,-1343.746517582
gdb_89035,CC1OC1COC(N)=O,4.40607,0.73403,0.66091,1.1169,69.83,-0.266,0.0541,0.3201,1675.1858,0.145808,-476.246476,-476.236642,-476.235698,-476.283105,34.468,-1714.7066205491,-1724.5327839801,-1734.6086959931,-1594.302076156
gdb_126256,CCc1c(c(n[nH]1)C)O,2.98911,1.19463,0.92202,0.9849,79.7,-0.2007,0.0309,0.2316,1315.382,0.15884,-419.239023,-419.229062,-419.228118,-419.274638,35.289,-1834.43471024,-1845.070360281,-1855.739268299,-1706.91233126
gdb_75165,CC1=NCC(O1)C1CO1,3.01719,1.32402,1.11001,2.5355,72.37,-0.2433,0.0292,0.2725,1147.4119,0.147671,-439.085573,-439.077138,-439.076194,-439.119494,30.54,-1750.4143926851,-1761.119068716,-1771.194980729,-1628.566577592
gdb_40213,C1CC12CCN=COC2,2.82086,1.48543,1.14244,2.2918,80.0,-0.2373,0.0218,0.2591,1118.0819,0.172989,-403.141483,-403.133398,-403.132454,-403.174325,31.409,-1921.831653724,-1934.5336909021,-1945.795594925,-1786.1918183201
gdb_12956,OC1C2CC(=O)C12O,2.93548,2.10043,1.6246,1.9471,59.1,-0.2422,-0.0117,0.2304,811.1403,0.105768,-419.655012,-419.647587,-419.646643,-419.686559,27.846,-1396.6950994931,-1404.4787211291,-1412.183276631,-1302.5932223441
gdb_41291,C1OC23CN4CC12CC34,2.96921,2.05713,1.83871,1.3893,74.38,-0.24,0.0638,0.3038,837.3736,0.150718,-401.831916,-401.825869,-401.824925,-401.861824,26.448,-1727.918195035,-1740.1219900671,-1750.19790208,-1603.808209997
gdb_84392,OC1C=CC(O)C1C#N,2.20574,1.76698,1.15193,3.1681,69.27,-0.2797,-0.0164,0.2634,1047.4478,0.124569,-437.900001,-437.891709,-437.890765,-437.932938,31.239,-1634.308912451,-1643.326216781,-1652.216136784,-1525.214590274
gdb_73153,CC12OCC1CC21CO1,2.6242,1.61631,1.38161,1.6357,74.89,-0.2391,0.059,0.2981,1024.0454,0.15807,-422.974855,-422.9666,-422.965656,-423.007654,31.706,-1829.5420225671,-1841.2488304711,-1851.917738489,-1700.6127684091
gdb_103052,COC1(C#C)C2CCC12,2.61352,1.49427,1.14773,1.0477,82.43,-0.2387,0.0367,0.2753,1130.2498,0.157502,-385.811371,-385.802452,-385.801508,-385.844642,33.958,-1863.6301939741,-1874.9209634111,-1885.589871429,-1735.2531477361
gdb_48849,O=CC12CCCCC1N2,2.79226,1.33536,1.10852,3.4333,79.18,-0.2409,-0.0209,0.22,1163.3983,0.172967,-403.157273,-403.149171,-403.148227,-403.189954,31.558,-1931.740020834,-1944.4313903591,-1955.693294382,-1795.999156481
gdb_97684,CCC#CC1(CO)CO1,2.64757,0.84339,0.70753,1.735,82.21,-0.2479,0.0273,0.2751,1666.297,0.15658,-422.973745,-422.963413,-422.962468,-423.011905,35.993,-1828.8454875771,-1839.2489592881,-1849.917239797,-1703.2803091681
gdb_129227,N=C1NN=NC(=O)C=N1,3.05222,1.59196,1.18678,2.8016,67.7,-0.2614,-0.1071,0.1543,968.1764,0.078137,-464.938794,-464.931647,-464.930703,-464.970994,25.996,-1200.911036475,-1207.090745107,-1213.60868109,-1117.119759705
gdb_74107,CC1=CC(=O)C2OC2C1,2.46413,1.62596,1.07929,4.3345,76.74,-0.2417,-0.0535,0.1882,1114.5267,0.136075,-421.84976,-421.841894,-421.84095,-421.8822,29.895,-1751.3864041261,-1761.5602075431,-1771.0431235511,-1635.602836009
gdb_91406,OC1CC2CC(C1)C=C2,2.83389,1.51575,1.34056,1.3228,81.45,-0.2317,0.0184,0.2501,1051.1262,0.186319,-387.109188,-387.101776,-387.100832,-387.140501,31.255,-2050.1704219131,-2064.183952901,-2076.038852929,-1907.193751281
gdb_32732,CCCc1c(cco1)N,3.00007,1.00826,0.79938,1.4473,83.45,-0.1857,0.0307,0.2163,1479.5785,0.171198,-403.181438,-403.17195,-403.171006,-403.216537,34.859,-1946.9037758191,-1958.72541787,-1969.987321893,-1812.6802282281
gdb_105400,COC1(CC=O)CC1C,2.27449,1.14614,0.97877,2.8323,79.71,-0.2431,-0.0185,0.2245,1339.6464,0.178859,-424.214067,-424.203607,-424.202663,-424.250229,37.172,-1979.3070855611,-1991.407341608,-2003.262241636,-1839.1171823981
gdb_133350,NC1=CNN=C(F)C1=N,2.45599,1.80959,1.04283,4.3616,72.77,-0.1877,-0.0277,0.1601,1038.5362,0.102817,-474.160362,-474.152837,-474.151893,-474.192087,29.383,-1391.648672115,-1399.368915342,-1407.072843335,-1294.583697468
gdb_12485,C1CC(=O)CCOC1,3.23707,1.88352,1.33062,2.1733,67.79,-0.2365,-0.0122,0.2243,933.4459,0.155299,-384.962148,-384.954639,-384.953695,-384.994214,28.202,-1725.4163166521,-1736.7020660171,-1746.778605539,-1605.154216802
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_51492,O=CNC1C=CC2NC12,4.02952,1.09216,0.97129,3.8959,75.5,-0.2366,-0.0031,0.2335,1209.8293,0.138167,-418.008992,-418.0013,-418.000356,-418.042127,29.078,-1690.430807375,-1700.713169849,-1710.196085857,-1574.723167847
gdb_128619,COC1=NC(=N)N=NO1,2.3635,0.89541,0.67628,2.9937,62.77,-0.2724,-0.0332,0.2392,1555.1753,0.082554,-486.129729,-486.118129,-486.117185,-486.171835,34.138,-1332.652785971,-1336.92674977,-1344.037681758,-1248.444215716
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_1120,CC(C)CC(=O)C,4.73278,1.48466,1.31265,2.4533,67.94,-0.2422,-0.0085,0.2337,1002.4251,0.168505,-310.955296,-310.946184,-310.94524,-310.98921,31.985,-1761.297908781,-1772.4663139631,-1783.136476999,-1638.2076258681
gdb_30464,CN=C1OC=C(N)N=C1,5.00437,1.06375,0.88295,2.9357,81.55,-0.1952,-0.0612,0.134,1277.0142,0.124457,-434.078621,-434.070078,-434.069134,-434.112048,31.227,-1585.519460192,-1594.378632254,-1603.268552257,-1476.372427259
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_73338,CC12CCN3C(C13)C2=O,2.41896,1.92142,1.53791,2.5511,74.93,-0.2272,-0.0087,0.2185,946.4062,0.148594,-401.938426,-401.930889,-401.929945,-401.97016,29.631,-1794.754178625,-1806.022985247,-1816.09889726,-1671.7900250211
gdb_76473,CC1C(C)C11CC(=O)C1,2.96756,1.04131,0.9734,2.9905,83.93,-0.2396,-0.0183,0.2213,1336.2579,0.179939,-387.092631,-387.082996,-387.082052,-387.127405,35.978,-2039.7807554,-2052.3993338811,-2064.254233909,-1898.9758934171
gdb_109157,CCC1=CCN(C1=O)C,2.95873,1.25389,0.95167,3.5502,83.65,-0.2359,-0.0186,0.2172,1295.2971,0.171128,-403.210954,-403.201529,-403.200585,-403.2454,34.042,-1965.4253314631,-1977.2865065811,-1988.548410604,-1830.7920204951
gdb_67601,OC12C3CC4C1N4CC23,2.76973,1.8752,1.79518,0.9373,72.84,-0.2234,0.0774,0.3008,874.6609,0.150787,-401.927608,-401.921132,-401.920188,-401.957925,27.778,-1787.9657862631,-1799.9003799341,-1809.976291947,-1664.112452406
gdb_73390,OC12COC3C1C2C3=O,3.01294,1.66877,1.33872,3.2135,64.9,-0.2308,-0.0132,0.2176,937.2212,0.112593,-457.737413,-457.730346,-457.729402,-457.768733,27.817,-1544.5544176541,-1553.451867765,-1561.748791763,-1441.182977557
gdb_40206,C1OC11COC2COC12,3.12656,1.59348,1.27513,0.9895,67.26,-0.2488,0.0515,0.3003,994.7257,0.136658,-458.916142,-458.908914,-458.90797,-458.948072,27.785,-1656.3658538011,-1666.939380451,-1676.422296459,-1540.0062324221
gdb_53295,CC#CC1OC1C1CN1,2.79471,1.06525,0.84898,1.476,81.47,-0.2372,0.022,0.2592,1397.6839,0.146228,-401.871461,-401.862006,-401.861062,-401.90772,32.974,-1752.7330384401,-1762.7982828,-1772.874194813,-1632.608363061
gdb_4541,Cc1cc(n(c1)C)O,3.95923,1.64525,1.17954,1.0374,72.28,-0.1757,0.064,0.2397,1016.5794,0.141555,-363.899921,-363.891181,-363.890236,-363.933213,31.234,-1674.439995528,-1684.0647285701,-1693.547644578,-1561.580619351
gdb_35633,N#CC1CC=CC2CC12,3.15212,1.3705,1.06623,4.0015,80.77,-0.2435,0.0037,0.2472,1123.9978,0.150322,-364.831731,-364.82416,-364.823216,-364.863782,29.782,-1864.477958633,-1875.7260574581,-1885.801969471,-1741.968749054
gdb_102549,CCC(CO)C1(O)CC1,1.9676,1.3084,0.9788,2.4253,81.3,-0.2446,0.0591,0.3037,1351.3878,0.203428,-425.406061,-425.395305,-425.394361,-425.441862,39.925,-2099.4424285931,-2113.134047464,-2126.1749395021,-1945.655032909
gdb_83883,CN1C2CCCC(O)C12,1.98356,1.82996,1.2667,2.5683,81.73,-0.2123,0.0677,0.28,1108.9163,0.195779,-404.325436,-404.316576,-404.315632,-404.358758,34.499,-2036.9211968871,-2050.9140200781,-2063.361916111,-1888.2116040311
gdb_73523,CC12CCC=C1CC=C2,2.62947,1.69683,1.34664,0.1839,89.02,-0.2253,0.0244,0.2497,1055.1436,0.184502,-349.97964,-349.971782,-349.970838,-350.011382,32.19,-2105.5537387441,-2119.2880282271,-2131.142928255,-1963.1022931451
gdb_15264,CCC1C(CO)N1C,2.79401,1.41051,1.11811,2.6288,75.5,-0.2124,0.0687,0.2811,1164.8664,0.186909,-366.222187,-366.212298,-366.211354,-366.257199,35.151,-1875.9795710941,-1888.437507271,-1900.293034808,-1737.4575868531
gdb_87044,CC1CC1(C#N)N1CC1,2.47889,1.37831,1.12099,2.8272,81.35,-0.2564,0.0235,0.2798,1179.704,0.158368,-382.04286,-382.033755,-382.03281,-382.076707,33.807,-1848.0165150361,-1859.18994029,-1869.858220799,-1719.6407238161
gdb_46929,O=C1OCC2NC2CO1,3.44719,1.41997,1.10564,5.4725,65.08,-0.2772,0.0369,0.3141,1053.1319,0.126349,-475.020952,-475.013594,-475.01265,-475.053274,27.762,-1573.5309007471,-1583.133670974,-1592.023590977,-1463.7946368631
gdb_118878,CCCC1(O)CN2CC12,3.16886,0.98885,0.89833,2.5812,81.64,-0.2275,0.065,0.2925,1420.4402,0.193088,-404.301344,-404.291812,-404.290867,-404.335714,36.258,-2021.803250059,-2035.374387202,-2047.821655726,-1873.751286635
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_60773,OC(C=O)C(=N)NC=O,3.50212,0.94609,0.84946,2.4079,65.06,-0.2624,-0.0553,0.2071,1324.6162,0.111593,-491.119221,-491.110431,-491.109487,-491.153683,30.948,-1486.591411324,-1494.40640841,-1502.703332408,-1384.5753906671
gdb_15487,N=C1CC=CN1C=O,3.54121,1.96753,1.2747,1.9264,67.2,-0.2323,-0.0301,0.2023,890.8987,0.108329,-378.764074,-378.757209,-378.756265,-378.795387,25.355,-1440.933228975,-1449.068255651,-1456.772811153,-1346.580348226
gdb_15773,CC(CC#C)N1CC1,3.28645,1.37276,1.09965,1.8279,77.58,-0.2264,0.0609,0.2873,1131.8658,0.163348,-327.857748,-327.848792,-327.847848,-327.891478,33.169,-1784.3092913201,-1795.5762154151,-1806.245750942,-1658.6098259851
gdb_122552,CCCOC1CC2CC12,4.89999,0.7113,0.68314,0.9152,86.89,-0.2411,0.0875,0.3286,1772.5757,0.205287,-388.258873,-388.24929,-388.248346,-388.29424,35.522,-2143.756486664,-2158.184801101,-2171.225693139,-1989.952775746
gdb_103858,CCC1(C)OC1C1CO1,2.76524,1.17232,0.96137,1.8889,79.35,-0.2602,0.0769,0.3371,1321.4067,0.180056,-424.191272,-424.181438,-424.180494,-424.226381,35.897,-1965.0030179061,-1977.4960945871,-1989.3509946151,-1824.152347766
gdb_58208,CC(O)C(C)C(O)C#N,2.70513,1.0926,0.81868,5.6914,75.6,-0.2752,0.0269,0.3022,1393.4284,0.168758,-440.297778,-440.287485,-440.286541,-440.333069,37.828,-1883.2323201161,-1894.5481899131,-1905.810093936,-1748.8732305811
gdb_42322,O=C(C#N)C1CCOC1,3.42439,1.08612,0.89953,2.9372,70.12,-0.2758,-0.0921,0.1837,1249.6833,0.124756,-437.904849,-437.896379,-437.895435,-437.940091,29.368,-1637.3510760831,-1646.256683811,-1655.146603814,-1529.703162151
gdb_127429,Cc1c(c(n(n1)C)O)O,2.37803,1.60839,0.97342,2.0251,72.77,-0.2018,0.0419,0.2436,1184.6407,0.134623,-455.162104,-455.152303,-455.151358,-455.196982,34.349,-1649.83411262,-1658.792431104,-1668.274719603,-1534.964197607
gdb_43084,O=C1C2NC3CC1OC23,2.6785,2.06287,1.73914,3.4246,66.44,-0.223,-0.0257,0.1973,837.6939,0.127763,-437.876399,-437.870345,-437.869401,-437.906683,25.288,-1619.498445033,-1629.9201145051,-1638.810034508,-1508.739341479
gdb_2815,N#CC1NC1C#N,4.19866,2.33606,1.63979,6.6794,52.54,-0.3126,-0.0258,0.2868,696.8575,0.067524,-318.340705,-318.33449,-318.333546,-318.371098,21.41,-1067.527723435,-1072.515792476,-1077.848991467,-1001.729012222
gdb_61280,CC(CC#C)OC(N)=O,2.18401,1.14929,0.86592,2.0104,73.97,-0.2642,0.0502,0.3144,1372.6976,0.144831,-439.104987,-439.094769,-439.093825,-439.140929,36.723,-1762.5968524111,-1772.182679895,-1782.258591908,-1642.0172330071
gdb_14602,C#CC#CCOC=O,5.8906,0.77918,0.70468,3.7675,73.13,-0.2637,-0.0419,0.2218,1470.3476,0.080875,-381.296868,-381.288556,-381.287612,-381.331033,27.958,-1308.9749888741,-1314.425532048,-1320.94409554,-1230.142915731
gdb_67637,OC12C3C4OC1C2(O)C34,2.44624,1.99676,1.62488,1.2973,62.68,-0.2156,0.0634,0.279,869.0689,0.111933,-457.679725,-457.67273,-457.671786,-457.710682,28.459,-1508.3546784621,-1517.297309221,-1525.594233219,-1404.7554525981
gdb_103916,CC12CC(C)(CO)C1N2,2.53646,1.38442,1.10548,2.5795,82.43,-0.2346,0.0673,0.3018,1212.7312,0.193217,-404.312833,-404.303161,-404.302217,-404.346578,37.183,-2029.0127009601,-2042.4959868431,-2054.943882876,-1880.5685444111
gdb_86329,CN1CC([NH3+])C1C([O-])=O,2.03821,1.70492,1.01556,5.9706,72.61,-0.2253,0.0214,0.2467,1178.9297,0.159947,-456.34851,-456.339602,-456.338657,-456.382345,33.128,-1766.46293536,-1777.7587248691,-1788.427005378,-1637.567566688
gdb_60931,CN(C=O)C1C(O)C1O,2.5513,1.29474,1.05019,5.2258,69.63,-0.2348,0.0303,0.2652,1178.1542,0.145871,-476.207335,-476.19769,-476.196746,-476.241914,34.642,-1690.1452907801,-1700.0900534121,-1710.165965425,-1568.4543529371
gdb_52061,C1CC1(CNC=O)C#N,2.58593,1.19835,0.95803,1.7573,73.66,-0.2656,0.0119,0.2774,1237.1754,0.136141,-418.037137,-418.028102,-418.027158,-418.071754,32.264,-1708.09204818,-1717.531666067,-1727.014582075,-1593.31437699
gdb_114344,COC1CC2C(C)C2O1,2.74499,1.33648,1.20884,0.795,78.56,-0.2342,0.0833,0.3175,1161.7497,0.182649,-424.214084,-424.205142,-424.204198,-424.247819,33.634,-1979.3177532141,-1992.3705679231,-2004.225467951,-1837.604885708
gdb_82587,CC1C2C3C(CN13)N2C,2.27538,1.99167,1.54614,1.2064,81.79,-0.1874,0.0769,0.2643,988.5352,0.183768,-383.19015,-383.182217,-383.181273,-383.222076,31.782,-1940.0996957321,-1953.7856670221,-1965.64056705,-1797.1474979511
gdb_48083,C1COC(=N1)C(=O)C=O,3.16658,1.25994,0.94935,2.8094,65.92,-0.2571,-0.1058,0.1514,1176.663,0.099777,-473.838754,-473.830401,-473.829457,-473.873274,27.954,-1459.542635879,-1466.743929163,-1474.447857156,-1364.556598549
gdb_132742,Cc1ccnc(c1F)N,2.35066,1.81737,1.03222,1.3688,76.51,-0.2107,-0.0107,0.2,1098.776,0.124925,-442.10692,-442.098704,-442.09776,-442.139999,30.906,-1655.321678825,-1664.3866738391,-1673.276593842,-1546.3516034301
gdb_5627,Cc1cocc1OC,3.17436,1.92857,1.21802,0.9932,67.15,-0.206,0.031,0.2369,972.3897,0.130271,-383.758312,-383.750417,-383.749473,-383.790638,28.555,-1597.850012042,-1607.116437445,-1616.006984957,-1491.122026304
gdb_126928,CCNc1cnnn1C,3.36739,1.03703,0.80596,5.7709,79.7,-0.2101,0.0201,0.2303,1427.2695,0.159973,-415.384638,-415.37528,-415.374335,-415.419508,33.207,-1764.934323436,-1775.947733895,-1786.616014404,-1636.584260085
gdb_78662,CC1C2C3C(N2C)C13C,2.3045,1.6957,1.33957,0.8425,86.32,-0.1953,0.0866,0.2819,1101.6221,0.193263,-367.14463,-367.135542,-367.134598,-367.17786,35.232,-2060.1396573961,-2073.9900360441,-2086.437932077,-1911.6283573841
gdb_53715,CC(=O)C#CC#CC#C,10.15092,0.46512,0.44596,3.2311,112.77,-0.252,-0.0935,0.1585,2282.4304,0.085779,-382.234827,-382.225373,-382.224429,-382.270217,32.277,-1502.87150482,-1508.495240478,-1515.606172466,-1415.937035469
gdb_64814,CC1(CC(=O)N1)C1CN1,3.62135,1.02976,0.98407,3.8783,76.32,-0.2465,0.0335,0.28,1265.8544,0.158965,-419.202501,-419.19358,-419.192636,-419.236911,33.518,-1811.516826542,-1822.805085943,-1833.473993961,-1683.2382992171
gdb_74234,CC1=C[C-](C#N)C(=[NH2+])N1,3.14375,1.21368,0.88214,6.291,81.62,-0.1973,0.0108,0.2081,1266.024,0.125805,-396.995713,-396.986903,-396.985959,-397.029083,32.32,-1670.1697967831,-1678.862051451,-1687.751971454,-1561.2430195091
gdb_106338,COC12CC(C1)(C2)C#C,5.12181,0.94674,0.92412,1.1528,84.53,-0.2469,0.0452,0.2921,1320.1863,0.157844,-385.802648,-385.793899,-385.792954,-385.836047,33.59,-1858.156432967,-1869.5538789341,-1880.222159443,-1729.8597078811
gdb_49918,O=CC1CN(C=O)C1=O,3.28182,1.10382,0.94624,4.5696,66.84,-0.2663,-0.0592,0.2071,1201.4,0.099284,-473.865407,-473.857015,-473.856071,-473.899517,28.512,-1476.2676332561,-1483.4444536891,-1491.148381682,-1381.024317236
gdb_63862,CC1(N)CC2OC12C#N,2.33131,1.59994,1.2802,5.1934,73.66,-0.2537,-0.0021,0.2516,1047.5983,0.134823,-417.975088,-417.966442,-417.965498,-418.007935,32.915,-1669.1557422391,-1678.839461127,-1688.322377135,-1553.267380119
gdb_55991,NC(=O)NC1CNC1=O,3.56912,0.98782,0.82582,2.8064,66.86,-0.2576,0.0236,0.2812,1338.2707,0.125174,-471.26034,-471.251407,-471.250463,-471.295137,31.993,-1562.8739154,-1571.487731443,-1580.377651446,-1454.330546125
gdb_1522,CCOC(=N)CO,7.86826,1.27011,1.11642,2.4553,58.89,-0.2574,0.0395,0.297,1044.6029,0.135138,-362.918463,-362.909853,-362.908909,-362.952175,28.916,-1453.247465591,-1462.063967041,-1470.955142062,-1349.522737927
gdb_38307,C1C2CC1C1CCC2C1,2.70053,1.83036,1.78729,0.0712,86.58,-0.2749,0.0823,0.3572,950.0258,0.212817,-351.146929,-351.140677,-351.139733,-351.176935,29.029,-2210.186471931,-2226.7056463561,-2239.746538394,-2053.2747089361
gdb_54086,NC(=O)C(CC=O)C=O,2.28325,1.21475,0.87278,1.3482,66.96,-0.2606,-0.0489,0.2117,1285.7597,0.121121,-475.076901,-475.067375,-475.066431,-475.113247,32.879,-1608.6394017881,-1616.881732503,-1625.771652506,-1501.42823412
gdb_121745,CCCOC(=O)COC,6.40928,0.54986,0.51454,2.8421,77.98,-0.2619,0.0189,0.2808,2194.2552,0.179054,-461.386437,-461.375215,-461.374271,-461.425093,37.287,-1950.7949591281,-1962.4164258081,-1974.2713258361,-1811.914039739
gdb_115798,CCC1CCC2(O)CC12,3.67401,1.00862,0.90096,1.1887,85.19,-0.2491,0.0832,0.3323,1397.1254,0.206309,-388.297938,-388.288746,-388.287802,-388.331478,36.267,-2168.2701257491,-2182.9437962051,-2195.984688243,-2013.3199558881
gdb_42849,O=C1C2OC1C1CCC21,2.69814,1.83338,1.58073,2.7694,70.22,-0.2478,-0.0145,0.2333,908.6629,0.137687,-421.796346,-421.789612,-421.788668,-421.827495,27.103,-1717.8686384001,-1728.752782005,-1738.235698013,-1601.274956164
gdb_124142,CC#Cc1conc1N,3.69457,0.96008,0.7662,3.8214,80.44,-0.2241,-0.0135,0.2106,1431.1989,0.112475,-416.786595,-416.777806,-416.776862,-416.821409,31.247,-1551.217308216,-1559.0341878291,-1567.331111827,-1449.9342180711
gdb_130970,c1cn[nH]c1NCC=O,6.63154,0.71337,0.66981,1.1906,72.75,-0.2214,-0.0396,0.1818,1588.7912,0.125183,-434.07604,-434.06751,-434.066566,-434.111253,29.812,-1583.899859463,-1592.7671891421,-1601.657109145,-1475.873557604
gdb_105468,C1CC1(CCC#N)CO,2.63057,0.89538,0.75145,4.9228,79.73,-0.2789,0.0386,0.3175,1533.5244,0.170254,-403.149971,-403.140167,-403.139223,-403.185581,35.574,-1927.1579501161,-1938.7812993231,-1950.043203346,-1793.2550596241
gdb_86039,OC1CC(O)(CC#N)C1,2.73478,1.19117,1.00093,4.325,72.06,-0.2695,0.0256,0.2951,1212.5225,0.146257,-439.087479,-439.078429,-439.077484,-439.121226,34.209,-1751.610424839,-1761.929182835,-1772.004467339,-1629.65342318
gdb_123523,c1cnc2ncnn2c1,4.12165,1.83852,1.27139,4.0227,73.11,-0.2578,-0.0658,0.192,887.9643,0.094681,-411.850579,-411.845037,-411.844093,-411.880454,22.072,-1430.835354147,-1438.912022486,-1446.022954474,-1339.463768657
gdb_107788,CC1N2C3CC1(CO)C23,2.58408,1.58325,1.28041,2.7087,77.87,-0.2292,0.0594,0.2887,1067.0214,0.170854,-403.076794,-403.068288,-403.067344,-403.109744,32.848,-1881.238724023,-1893.6765799121,-1904.938483935,-1745.666659591
gdb_108468,CC1OC2CCC12CO,2.14975,1.55347,1.21981,2.3896,78.16,-0.2353,0.0602,0.2956,1141.7689,0.181693,-424.192044,-424.182845,-424.1819,-424.226134,34.617,-1965.4874548541,-1978.3789997501,-1990.233272269,-1823.9973530431
gdb_5325,CN(C)c1cc[nH]c1,4.53829,1.55546,1.19755,1.4141,75.43,-0.1681,0.0554,0.2235,1012.9599,0.154907,-344.002867,-343.994683,-343.993738,-344.035572,30.586,-1726.768598547,-1737.630779337,-1747.70669135,-1606.803310454
gdb_24035,c1cnccc1CC#N,4.56653,1.04728,0.85637,3.1802,77.39,-0.264,-0.0375,0.2265,1255.4439,0.115249,-379.744704,-379.737253,-379.736308,-379.77831,27.194,-1661.60618146,-1670.2632956241,-1678.559592113,-1559.821084115
gdb_28967,Cc1c(cccn1)C#C,2.94871,1.51882,1.00869,1.5203,88.64,-0.2384,-0.0402,0.1982,1130.2028,0.124705,-363.65131,-363.643221,-363.642277,-363.684046,30.446,-1751.604777258,-1760.750720933,-1769.640640936,-1642.896373116
gdb_48765,O=CC12CC1NC(=O)N2,2.95171,1.44698,1.0989,4.8759,67.42,-0.2505,-0.0411,0.2095,1060.8486,0.113066,-453.985686,-453.977941,-453.976997,-454.018038,29.22,-1539.472849772,-1547.944221272,-1556.24114527,-1436.388808797
gdb_767,c1[nH]nc(n1)N,9.53874,3.86975,2.76025,1.9435,43.5,-0.2143,0.0189,0.2332,443.4355,0.076774,-297.555801,-297.550925,-297.549981,-297.583688,17.915,-957.403658989,-963.230707563,-968.564534063,-892.165940822
gdb_8047,CC12CC(O1)C2C#N,3.59111,1.87932,1.53903,4.8821,66.1,-0.2604,0.0172,0.2776,848.3085,0.118193,-362.614062,-362.606917,-362.605973,-362.645275,26.975,-1495.403520211,-1504.2520246201,-1512.549576127,-1394.6105145951
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_128532,COc1cn[nH]c1C=O,2.78331,1.32064,0.90081,3.5104,73.59,-0.2342,-0.0569,0.1773,1220.1116,0.113543,-453.963988,-453.955829,-453.954885,-453.997239,28.948,-1525.85715949,-1534.068742264,-1542.365666262,-1423.337249106
gdb_79350,CC1C2C3CCC1OC23,2.32148,1.87622,1.74918,1.4011,79.36,-0.2181,0.0779,0.296,958.5153,0.186371,-387.099872,-387.092625,-387.091681,-387.131108,30.18,-2044.3245480691,-2058.4416180421,-2070.29651807,-1901.2995592441
gdb_17127,O=C1CC(O1)C1CN1,4.94367,1.42132,1.33034,3.3642,60.95,-0.2577,0.001,0.2587,932.7574,0.119762,-399.795456,-399.788446,-399.787502,-399.827293,25.638,-1472.5540349941,-1481.486625609,-1489.784177116,-1371.896571322
gdb_18162,CCC1CC2C(O)C12,3.53298,1.51447,1.334,1.4518,74.58,-0.2443,0.076,0.3204,1026.3425,0.177149,-348.97342,-348.965164,-348.96422,-349.00584,31.635,-1868.822830949,-1881.4175640881,-1892.68009562,-1735.667931185
gdb_124633,CC(C)Nc1[nH]ncn1,4.29101,0.93476,0.87144,4.2654,77.92,-0.2119,0.0369,0.2489,1390.8227,0.160935,-415.419751,-415.410707,-415.409762,-415.4541,33.22,-1786.968046953,-1798.178495238,-1808.846775747,-1658.291051413
gdb_118168,CC#CCC(O)CCO,6.00282,0.51466,0.4936,0.281,84.77,-0.2407,0.0523,0.293,2237.6017,0.178752,-424.19648,-424.184692,-424.183748,-424.235839,39.852,-1968.2710847781,-1979.538008873,-1991.392908901,-1830.0873278881
gdb_13862,NC(=O)C1COCO1,4.13691,1.64009,1.30262,2.7161,56.61,-0.2434,0.0257,0.269,906.7968,0.119918,-436.965428,-436.957811,-436.956867,-436.998503,26.98,-1442.537141979,-1451.088207122,-1459.385758629,-1342.400510777
gdb_91389,CC1OC2CC(O)CC12,2.41505,1.65546,1.467,2.5098,77.13,-0.2517,0.075,0.3267,1030.4839,0.184642,-424.23225,-424.224351,-424.223407,-424.264153,32.278,-1990.7170817081,-2004.4243883041,-2016.279288332,-1847.8546177141
gdb_19315,C1NC1C#CC1CO1,7.25524,0.80555,0.80215,2.0042,73.48,-0.2445,0.0147,0.2593,1420.4514,0.118517,-362.570889,-362.563017,-362.562073,-362.605037,27.369,-1468.312074154,-1476.70437952,-1485.001931027,-1369.360807453
gdb_1752,CCOC1(CC1)C,4.85814,1.65567,1.46262,1.0092,68.2,-0.2437,0.0901,0.3337,930.0795,0.169674,-310.904974,-310.896623,-310.895679,-310.937475,30.641,-1729.720400883,-1741.366340414,-1752.03650345,-1605.743447753
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_117831,CCC(C)(CO)CCO,2.27668,0.92721,0.81745,2.3526,84.49,-0.2565,0.0543,0.3107,1577.6427,0.226597,-426.620374,-426.608637,-426.607693,-426.657171,42.989,-2233.5831449961,-2248.4362830261,-2262.663167074,-2067.0497865041
gdb_87588,OC1CC11C2OC2C1O,2.61976,1.46686,1.27752,2.5417,68.35,-0.2487,0.0723,0.321,1043.3495,0.134548,-458.889002,-458.880853,-458.879909,-458.921628,31.438,-1639.3352595411,-1649.330850402,-1658.81376641,-1523.412384426
gdb_113478,OCC1NC11CC2CC12,4.25816,0.94097,0.93005,2.6303,79.51,-0.2344,0.0769,0.3113,1340.3741,0.171714,-403.08365,-403.075254,-403.074309,-403.116945,32.651,-1885.540925727,-1898.047807606,-1909.30908412,-1750.1853519
gdb_116995,COCC(=O)C#CC#N,5.23606,0.57908,0.52486,4.2363,80.43,-0.2841,-0.1059,0.1782,1958.1755,0.097932,-436.659194,-436.649613,-436.648669,-436.69515,31.513,-1483.5429726021,-1489.974312343,-1497.678240336,-1389.7140618681
gdb_32128,CNc1ncnc(n1)N,4.0029,1.19481,0.92571,2.2964,77.18,-0.2274,-0.0068,0.2207,1223.6641,0.127406,-430.332122,-430.323579,-430.322634,-430.366249,30.534,-1583.718509362,-1592.577053915,-1601.466346409,-1474.650542563
gdb_30981,COc1c(oc(=O)[nH]1)N,3.26696,1.2657,0.92209,4.9366,64.49,-0.1992,0.0462,0.2455,1194.6757,0.112649,-491.117174,-491.108442,-491.107497,-491.150969,31.371,-1485.306900401,-1493.158293009,-1501.454589498,-1382.872331241
gdb_12456,C1C=CNC(=O)CO1,3.62211,1.98635,1.34544,3.379,65.33,-0.2241,-0.0117,0.2124,873.5842,0.121033,-399.826848,-399.819954,-399.81901,-399.85818,25.848,-1492.252797522,-1501.258179181,-1509.555730688,-1391.278441805
gdb_47535,N=C1CC2CN2CCO1,2.82683,1.53191,1.09071,2.5458,77.37,-0.2372,0.0165,0.2537,1112.1477,0.161904,-419.184867,-419.177183,-419.176239,-419.217076,30.237,-1800.451332836,-1812.5158208701,-1823.184728888,-1670.791658202
gdb_94819,CC1CCC2(CC2)C=C1,3.64373,1.10077,0.96544,0.2837,93.57,-0.2207,0.0283,0.249,1337.5191,0.20743,-351.170606,-351.161993,-351.161049,-351.203494,34.84,-2225.0440025241,-2240.0816282001,-2253.122520238,-2069.940720467
gdb_119930,CCNC1C(N)C1C#N,2.36836,1.06252,0.92551,3.0411,80.95,-0.222,0.0254,0.2474,1386.6378,0.170845,-399.311728,-399.301598,-399.300654,-399.347308,36.486,-1867.78681359,-1879.2049673541,-1890.466871377,-1733.504907662
gdb_89467,CC1CC2(O)COC12C,2.21069,1.56125,1.40206,2.276,77.96,-0.2372,0.0641,0.3013,1091.8833,0.180432,-424.204892,-424.195432,-424.194488,-424.23867,36.052,-1973.549690486,-1986.277455533,-1998.132355561,-1831.863805867
gdb_48945,O=CC12CN3CC(N1)C23,3.82283,1.45764,1.25337,3.0874,72.38,-0.2104,-0.0389,0.1715,998.6682,0.137375,-417.933875,-417.92684,-417.925896,-417.965479,27.615,-1643.294213822,-1653.9888497091,-1663.471765717,-1526.625858015
gdb_98437,CCC(=O)C1(C)CCO1,2.67936,1.14734,1.0397,1.6236,78.44,-0.2303,-0.0126,0.2177,1303.0324,0.179585,-424.237803,-424.227578,-424.226634,-424.274432,36.416,-1994.2016391851,-2006.449359847,-2018.304259875,-1854.304782725
gdb_22823,ON=C1C=CCCC1O,2.37583,1.49936,0.95633,1.7292,79.95,-0.2339,-0.0369,0.197,1201.5688,0.148343,-439.065791,-439.057413,-439.056469,-439.098547,32.453,-1738.001009647,-1748.741453691,-1758.817365704,-1615.422146569
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_58184,CC(C)C(C)C(C)(C)O,2.15017,1.20638,0.9596,1.2702,91.84,-0.253,0.0691,0.3221,1433.5961,0.248726,-390.702996,-390.691154,-390.69021,-390.739212,45.467,-2421.762426443,-2438.3274090251,-2453.740285083,-2241.7495471221
gdb_122129,CCC(CC)OCCO,1.81221,1.09495,0.75644,2.0572,86.19,-0.254,0.0764,0.3304,1626.7297,0.226759,-426.626769,-426.615265,-426.614321,-426.66422,41.317,-2237.5960650511,-2252.5954126781,-2266.8222967261,-2071.4730974451
gdb_8722,C(=O)C(=O)C(=O)C#N,4.8381,1.33718,1.04763,2.2742,50.53,-0.2829,-0.166,0.1169,978.303,0.045232,-433.340297,-433.332453,-433.331509,-433.374083,24.735,-1051.2896730421,-1054.366977178,-1059.106552655,-991.712086055
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_121112,CCCC1COC(C)O1,3.55827,0.81541,0.70893,1.0823,82.99,-0.2517,0.0915,0.3432,1694.9069,0.204907,-425.446288,-425.436145,-425.435201,-425.482508,36.48,-2124.6852331361,-2138.7615150241,-2151.8024070621,-1971.1607637231
gdb_125855,CC1C=CC2=C1ON=C2,3.19247,1.64834,1.15299,3.2011,76.31,-0.2204,-0.0212,0.1992,1029.7193,0.126247,-400.746153,-400.739133,-400.738189,-400.777567,27.397,-1674.4437605821,-1684.2598838691,-1693.149803872,-1564.64976587
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_43429,N=C1NC(=O)C(=C1)C#C,3.31969,1.29383,0.93098,0.7678,81.45,-0.261,-0.0922,0.1688,1155.5269,0.089614,-415.633848,-415.626162,-415.625217,-415.66614,28.81,-1455.709810907,-1462.441727459,-1469.552031938,-1366.215104836
gdb_106202,OCC12C3C4CN1C2C34,3.76693,1.45939,1.34273,2.9168,73.79,-0.2307,0.0721,0.3028,994.6019,0.149731,-401.887094,-401.880175,-401.879231,-401.918351,28.327,-1762.5428866371,-1774.199493821,-1784.275405834,-1639.27941124
gdb_86753,CC1=CC(CC1O)C#N,3.0939,1.0997,0.88246,4.9102,79.05,-0.2625,-0.0036,0.2589,1310.2738,0.147334,-401.979037,-401.969926,-401.968982,-402.013214,33.224,-1820.2379466241,-1830.5190540801,-1840.594966093,-1698.8067975071
gdb_8896,COC(=O)C(C)CO,4.43514,1.12149,0.98046,0.3898,64.82,-0.2653,0.0155,0.2808,1213.3705,0.151289,-422.108039,-422.098183,-422.097238,-422.143467,33.403,-1680.2883794081,-1690.100737641,-1700.176649654,-1561.879941144
gdb_11746,CC1CC2(CO)OC12,5.14304,1.28854,1.22095,1.8475,67.89,-0.2556,0.0716,0.3272,1049.3327,0.152766,-384.902177,-384.894005,-384.893061,-384.93482,30.446,-1687.7839744131,-1698.6536853111,-1708.730224833,-1567.8839472561
gdb_23340,CCC1C2NC1C2=NO,3.76844,0.93161,0.85601,0.3578,81.48,-0.2306,0.0227,0.2534,1412.8908,0.15896,-419.083568,-419.074762,-419.073818,-419.117274,33.161,-1736.8852986451,-1748.2457215811,-1758.9146295991,-1608.1650049841
gdb_73873,CC1=C(COCOC1)C,2.28307,1.54464,0.99451,2.0057,81.6,-0.2321,0.0111,0.2431,1239.7667,0.182528,-424.224824,-424.215643,-424.214699,-424.25861,34.482,-1986.0571998741,-1998.9600399321,-2010.81493996,-1844.376335327
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_6570,OC1C2(O)CC1(O)C2,3.05804,2.02842,1.53846,3.9015,60.58,-0.2472,0.062,0.3093,846.0621,0.128802,-420.816105,-420.808199,-420.807255,-420.847728,30.541,-1497.4397869161,-1506.698682211,-1515.589229723,-1390.014638679
gdb_77716,OC1C23CCC12N=CN3,2.86356,1.71085,1.59359,1.689,71.39,-0.2108,0.0219,0.2327,914.4229,0.137209,-417.95498,-417.947328,-417.946384,-417.986602,30.075,-1656.537791267,-1666.8452541011,-1676.328170109,-1539.880730622
gdb_93408,CC1NCC(=O)C=C1C,2.68568,1.34551,0.94252,4.3839,84.64,-0.2227,-0.0425,0.1802,1263.5924,0.171259,-403.182123,-403.173225,-403.172281,-403.21553,34.008,-1947.333619484,-1959.525491845,-1970.787395868,-1812.048326665
gdb_130841,C#Cc1cnoc1C=O,2.32172,1.5912,0.94414,4.5127,73.95,-0.2685,-0.0966,0.1719,1122.4959,0.076253,-435.45235,-435.444791,-435.443847,-435.484827,27.132,-1354.0891209201,-1360.012178371,-1366.530114354,-1271.4480681471
gdb_72793,CC12CNC1=NCCO2,2.52485,1.78383,1.4012,1.2751,76.64,-0.2307,0.0204,0.2511,1001.6775,0.161078,-419.194047,-419.186123,-419.185179,-419.226139,31.161,-1806.211865456,-1818.12575133,-1828.794659348,-1676.478772269
gdb_78488,OC1C2C1C1COCC21,3.16451,1.34115,1.33241,1.7035,73.87,-0.2278,0.0762,0.3039,1052.7007,0.161093,-422.984629,-422.977208,-422.976264,-423.016248,29.906,-1835.6752955331,-1847.9054459431,-1858.574353961,-1706.0055807551
gdb_130525,c1c2c(ncn1)nno2,4.20232,1.75914,1.24004,1.9198,64.41,-0.2858,-0.1042,0.1816,871.8091,0.06844,-447.734857,-447.729136,-447.728192,-447.764933,21.889,-1221.8855248,-1228.072136031,-1233.997076009,-1143.755006719
gdb_13818,CCC1OC1C(C)C,3.7233,1.11617,0.99829,1.7018,78.94,-0.2558,0.0878,0.3436,1308.9192,0.198037,-350.201297,-350.191409,-350.190464,-350.236365,35.691,-2011.475079428,-2024.8228233671,-2037.2707194,-1866.610861724
gdb_32906,CCCc1ccc(o1)N,4.00378,0.83908,0.72756,1.4558,84.77,-0.1764,0.0413,0.2178,1607.0273,0.171045,-403.188601,-403.179081,-403.178137,-403.223574,34.963,-1951.3986227861,-1963.2001845491,-1974.462088572,-1817.0960090611
gdb_24207,C1C2OC1C1=C2OC=N1,4.30985,1.60267,1.40147,2.1157,66.05,-0.2237,-0.007,0.2166,888.3885,0.10378,-436.630148,-436.624232,-436.623287,-436.66086,23.452,-1465.3163461881,-1474.047506414,-1481.750806898,-1368.196778258
gdb_10748,CC(O)(C#N)C1CN1,3.16177,1.67644,1.43269,4.1863,64.85,-0.2558,0.0092,0.265,924.1071,0.129425,-379.901616,-379.893142,-379.892198,-379.934312,30.876,-1526.899451939,-1535.801922122,-1544.692469634,-1420.043454365
gdb_110929,CCC1C2CC(CO)N12,2.41416,1.17724,0.97534,2.7197,82.03,-0.232,0.0673,0.2993,1337.4391,0.194376,-404.293631,-404.284178,-404.283234,-404.328293,35.528,-2016.9632731421,-2030.5839834961,-2043.031879529,-1869.0945423461
gdb_105862,COC12C(O)C1OC2=N,2.14636,1.66486,1.24669,1.2582,66.57,-0.2423,0.0068,0.2491,1054.1517,0.122213,-474.961953,-474.953309,-474.952365,-474.995475,31.592,-1536.5084972561,-1545.304290909,-1554.1942109121,-1427.525244172
gdb_97383,CC1(CCC1)OC=NC,3.81559,0.81563,0.78901,3.0246,87.39,-0.2407,0.0299,0.2706,1596.2961,0.192018,-404.341405,-404.331383,-404.330439,-404.376594,36.869,-2046.941888108,-2060.205545841,-2072.653441874,-1899.403854555
gdb_43654,N=C1OC(CC1=O)C#C,2.79315,1.32974,1.09425,4.3177,70.02,-0.2614,-0.073,0.1884,1100.152,0.099734,-436.672222,-436.664235,-436.66329,-436.705578,29.357,-1491.718159854,-1499.149748941,-1506.853049425,-1396.2577257201
gdb_63992,CC1(CC=C(C1)C#N)C,3.51691,0.99728,0.94215,4.6159,87.54,-0.259,-0.0385,0.2205,1334.9493,0.171022,-366.058645,-366.049682,-366.048738,-366.09208,34.378,-2006.5259159451,-2018.6776277301,-2029.939531753,-1871.5142170501
gdb_40098,C1NC11CC2CCOC12,3.11015,1.49656,1.26434,1.3934,77.87,-0.2354,0.0698,0.3052,1059.0154,0.173696,-403.116141,-403.108676,-403.107731,-403.148126,29.991,-1905.9293206461,-1919.0204134041,-1930.281689918,-1769.751710029
gdb_34112,C#CC12CC3C(CC13)O2,3.48946,1.52493,1.40144,1.7995,78.78,-0.2434,0.0314,0.2748,970.5515,0.136579,-384.611319,-384.604493,-384.603549,-384.642244,28.577,-1738.43838342,-1749.2654237061,-1758.748339714,-1621.9601628401
gdb_31479,c1c(nc([nH]1)CO)C#N,6.48559,0.87832,0.77857,7.747,71.88,-0.2412,-0.0124,0.2288,1358.0113,0.10256,-432.917717,-432.909562,-432.908618,-432.951358,28.786,-1484.89337197,-1492.2189120361,-1499.922840029,-1389.2515877351
gdb_74553,CC1(O)C2OC(N)=NC12,3.76458,1.23356,1.19496,2.5982,68.93,-0.2159,0.0497,0.2656,1083.8641,0.135803,-455.143571,-455.135184,-455.13424,-455.176016,32.581,-1638.2044883231,-1648.050104533,-1657.533020541,-1521.8078439131
gdb_116705,CCN=CN1CC1C#N,2.69053,1.01649,0.8257,2.3135,81.33,-0.2533,-0.0048,0.2485,1430.3456,0.146717,-398.109852,-398.100559,-398.099615,-398.144798,33.144,-1741.45042662,-1751.616699929,-1761.692611942,-1620.141641758
gdb_66956,CC12C3C(CN13)C2C#N,2.8958,1.62775,1.22045,2.8499,76.26,-0.2553,0.0262,0.2814,1023.4372,0.136757,-380.822107,-380.814519,-380.813574,-380.85404,29.338,-1709.8346406731,-1720.1828915921,-1729.665180091,-1593.6287589991
gdb_131211,c1c(n[nH]c1O)C2CC2,4.43643,0.99539,0.86894,2.5528,75.49,-0.212,0.043,0.255,1317.4332,0.137447,-418.014313,-418.006173,-418.005228,-418.047356,30.932,-1693.769782764,-1703.771021206,-1713.253309705,-1578.004412408
gdb_43407,O=C1C=CNCC1C#C,2.8442,1.46441,0.99682,5.3639,78.97,-0.2227,-0.0329,0.1899,1133.3372,0.125003,-400.74668,-400.738579,-400.737634,-400.779319,30.886,-1674.774457825,-1683.9122438831,-1692.801536377,-1565.7491616381
gdb_117603,CC(CNC)(C#N)C#N,2.24823,1.18865,1.02717,5.0929,77.08,-0.2507,-0.0062,0.2445,1266.039,0.146293,-398.139009,-398.128747,-398.127803,-398.174335,35.988,-1759.746706533,-1769.304923621,-1779.380835634,-1638.676375091
gdb_8663,OCC(O)(C=O)C#N,2.46516,1.83858,1.47882,3.3341,54.9,-0.2842,-0.0611,0.2231,885.3737,0.092522,-435.737388,-435.728829,-435.727885,-435.771053,29.378,-1299.7826095331,-1305.96545571,-1313.077015207,-1213.387170413
gdb_73249,OC12COC1COC2=N,2.34213,1.94385,1.40442,1.4543,65.22,-0.2658,0.0031,0.2689,943.3002,0.125303,-475.015747,-475.00826,-475.007316,-475.047774,28.678,-1570.2647164021,-1579.786537968,-1588.676457971,-1460.343337363
gdb_79004,CC1C2C3C4C=CC13N24,3.85621,1.67034,1.42525,1.6771,79.67,-0.2184,-0.0068,0.2116,949.9578,0.148728,-364.687536,-364.680893,-364.679948,-364.718086,28.065,-1773.9942983781,-1785.8247255551,-1795.900010059,-1650.5431977901
gdb_103332,CC1C2OC1C2(O)CO,3.77886,1.1464,1.02306,1.842,72.21,-0.2354,0.0561,0.2915,1216.267,0.157455,-460.085465,-460.076629,-460.075684,-460.118523,34.216,-1762.2749402941,-1773.6165379601,-1784.2848184691,-1633.2521872951
gdb_31675,CNc1[nH]cc(n1)C=O,5.03138,0.92201,0.7891,7.4085,77.78,-0.2066,-0.0272,0.1794,1398.1116,0.125311,-434.112355,-434.103773,-434.102829,-434.146072,30.715,-1606.687848798,-1615.522548009,-1624.412468012,-1497.722793475
gdb_81290,CC1C2CC1C(=O)OC2,2.71727,1.54373,1.2549,4.6259,75.0,-0.2569,0.0186,0.2755,1065.4213,0.161279,-423.061101,-423.05342,-423.052476,-423.093076,30.157,-1883.6621637811,-1895.7291618511,-1906.3980698691,-1754.2158422071
gdb_132018,NC1=C(F)C(=N)N=CN1,2.37736,1.88253,1.05313,6.7559,71.32,-0.201,-0.0136,0.1874,1038.1121,0.102828,-474.1777,-474.170014,-474.16907,-474.209758,29.186,-1402.528423157,-1410.147637435,-1417.851565428,-1305.672409007
gdb_132175,FC1=CC(=N)C(F)=CO1,3.26102,1.32746,0.94342,2.5059,61.89,-0.236,-0.0376,0.1984,1079.5378,0.077157,-521.88809,-521.881236,-521.880292,-521.91962,25.95,-1297.3817600991,-1303.746583886,-1310.2645198691,-1214.064880133
gdb_116124,OCC1CNCC(=O)N1,2.52444,1.25632,0.8834,4.5816,72.67,-0.2137,0.0347,0.2484,1293.5294,0.16163,-456.370261,-456.361469,-456.360525,-456.404055,32.805,-1780.1118836191,-1791.4804641721,-1802.14937219,-1651.190787078
gdb_86787,CC1CN(CC#N)C1C,3.14466,1.05285,0.86577,4.2243,83.77,-0.2359,0.024,0.2598,1381.1159,0.181765,-383.26696,-383.257263,-383.256319,-383.301712,35.572,-1988.298662022,-2000.8777074361,-2012.732607464,-1847.1198046751
gdb_115095,OCC1NC=NCC1=O,2.4932,1.48562,0.99811,3.4028,70.15,-0.223,-0.0262,0.1968,1152.1461,0.136788,-455.162315,-455.153699,-455.152755,-455.196423,31.205,-1649.966517019,-1659.6684336681,-1669.151349676,-1534.613420076
gdb_108150,OCC12OC3CCC1C23,3.44265,1.3121,1.25365,2.1488,74.05,-0.2287,0.0659,0.2945,1083.4976,0.160654,-422.99196,-422.984235,-422.983291,-423.024435,30.328,-1840.2755640121,-1852.314951686,-1862.983859704,-1711.142996938
gdb_65333,CC1(OC1C#N)C1CO1,3.73759,1.0839,0.96496,4.2589,70.32,-0.2864,-0.0073,0.279,1214.1527,0.122145,-437.852547,-437.843859,-437.842915,-437.886151,31.28,-1604.5311003651,-1613.2999111311,-1622.189831134,-1495.855326691
gdb_43897,O=C1CC2(CCC12)C#N,2.84592,1.3854,1.11485,2.9771,73.97,-0.2616,-0.0432,0.2185,1087.6459,0.124274,-400.757614,-400.7498,-400.748856,-400.790443,29.332,-1681.6356412311,-1690.9535223721,-1699.843442375,-1572.7295717541
gdb_19329,N#CC12CC1C1CC21,4.77923,1.69062,1.49663,4.4489,69.76,-0.2345,0.015,0.2495,849.7115,0.119886,-325.470754,-325.464302,-325.463358,-325.501143,25.646,-1542.152313202,-1551.436308857,-1559.733860364,-1441.098263842
gdb_46882,O=C1CCC2NC2C=C1,2.93847,1.47981,1.10948,4.666,79.73,-0.2354,-0.0516,0.1838,1094.8113,0.150424,-401.952571,-401.945066,-401.944122,-401.984847,29.43,-1803.63029343,-1814.91918034,-1824.995092353,-1681.006249704
gdb_122341,CC1C(O)C1CCCO,3.33746,0.67623,0.64003,1.2186,82.74,-0.2442,0.0606,0.3048,1846.0838,0.203779,-425.404018,-425.392988,-425.392044,-425.440964,39.483,-2098.1604277061,-2111.680109111,-2124.721001149,-1945.091529827
gdb_42165,C1CN1C(=O)C(=O)C#N,3.90007,1.1216,0.8932,5.299,66.76,-0.2802,-0.1228,0.1573,1208.5014,0.087634,-452.743894,-452.735339,-452.734395,-452.77827,28.913,-1388.0888135581,-1394.2747972801,-1401.385729268,-1299.6458125711
gdb_33686,C#CC12C3CC4C(C14)C23,3.89835,1.44756,1.34799,1.0651,83.0,-0.2137,0.0403,0.254,989.1687,0.137017,-347.481217,-347.474447,-347.473503,-347.512063,28.52,-1793.4740602651,-1804.3368685641,-1813.819784572,-1677.2022901461
gdb_115937,OCC1CCC2CC2O1,3.21803,1.1809,0.9574,2.5387,78.22,-0.2478,0.0791,0.3269,1272.0258,0.184132,-424.215597,-424.207191,-424.206247,-424.248605,33.011,-1980.2671743311,-1993.6563338641,-2005.511233892,-1838.0981077821
gdb_94505,CN1CCC1C#CC=O,4.13283,0.69333,0.61761,3.9867,86.8,-0.2329,-0.0595,0.1734,1773.8361,0.145758,-401.898262,-401.888714,-401.88777,-401.93411,32.96,-1769.550907149,-1779.5577931721,-1789.633705185,-1649.168325571
gdb_122077,CCCNC(CN)C#N,2.09864,0.84763,0.63176,4.6703,84.33,-0.2335,0.034,0.2676,1820.2805,0.194006,-400.52972,-400.518705,-400.517761,-400.566809,38.668,-2004.236135604,-2016.8760493911,-2029.323945424,-1857.530178985
gdb_4890,COc1c[nH]c(=O)o1,5.03023,1.51941,1.20822,3.893,56.73,-0.2058,0.036,0.2418,937.4125,0.095282,-435.775534,-435.768069,-435.767125,-435.807833,26.165,-1323.719567847,-1330.58890887,-1337.700468367,-1236.466951433
gdb_68722,CC12NC1(C#N)C1NC21,2.46118,1.66466,1.33631,6.0339,74.06,-0.2593,0.0109,0.2703,1000.1379,0.12501,-396.866315,-396.858573,-396.857629,-396.89845,29.65,-1588.971387201,-1598.333821481,-1607.223741484,-1479.2696363121
gdb_15266,CCC1C(O)C1CO,3.61678,1.25521,1.16193,2.4916,71.33,-0.2473,0.0578,0.3051,1136.9544,0.176637,-386.119038,-386.109944,-386.109,-386.152944,33.596,-1823.523583748,-1835.591836836,-1846.854368368,-1691.045138686
gdb_64631,CC1(C=CNC1=O)C#C,2.29373,1.59502,1.37593,3.3093,76.31,-0.224,-0.0108,0.2132,1021.1595,0.122983,-400.757027,-400.748356,-400.747412,-400.790074,32.725,-1681.267293448,-1690.0473993761,-1698.937319379,-1572.498020933
gdb_58388,CC(C)C(NC=O)C#N,1.86869,1.35185,0.89489,3.6682,77.54,-0.2735,0.0016,0.2752,1335.5573,0.157634,-419.253369,-419.243083,-419.242139,-419.289465,36.115,-1843.4369543541,-1853.8686639701,-1864.5375719881,-1716.216407203
gdb_43185,O=C1C2CNC22COC12,2.28074,2.15729,1.28194,3.3618,69.37,-0.2351,-0.0389,0.1962,958.5939,0.125342,-437.822556,-437.815506,-437.814561,-437.85415,27.32,-1585.7114779461,-1595.508148454,-1604.397440948,-1475.7744111821
gdb_122327,CCOCC1=CCOC1,5.17549,0.68788,0.61892,2.2644,82.84,-0.2254,0.0251,0.2505,1827.8541,0.181144,-424.220385,-424.210519,-424.209574,-424.25665,34.285,-1983.2716874231,-1995.744683816,-2007.598956335,-1843.146417687
gdb_75554,CC1=CCCOC1C#N,2.48749,1.48753,1.02253,4.7578,78.9,-0.2595,-0.0006,0.2589,1174.1232,0.148038,-401.969107,-401.960596,-401.959652,-402.002375,31.723,-1814.0067822541,-1824.6643951101,-1834.740307123,-1692.005227456
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_89675,NC12CC1(CC2O)C#N,2.97161,1.27892,1.0719,5.351,75.09,-0.2435,0.021,0.2645,1137.0553,0.136132,-417.98792,-417.97923,-417.978285,-418.02099,32.993,-1677.207937727,-1686.864046219,-1696.346334718,-1561.459510114
gdb_30531,Cc1cc(oc1)N=CN,6.95295,0.80023,0.72108,2.3189,89.32,-0.1799,-0.0049,0.1751,1546.6192,0.13608,-418.05341,-418.044537,-418.043593,-418.087122,32.572,-1718.3035021371,-1727.844776482,-1737.32769249,-1602.9579353021
gdb_104705,COC1(CC(=O)C1)CO,2.56271,1.20074,0.97597,3.3946,72.07,-0.2468,-0.0249,0.2219,1253.2307,0.156164,-460.153532,-460.144001,-460.143056,-460.188116,35.135,-1804.9875953971,-1815.893074308,-1826.5613548171,-1676.922421132
gdb_5578,Cc1c(nco1)NC,3.42268,1.8285,1.22411,1.8948,68.74,-0.1877,0.0146,0.2023,976.7455,0.131029,-379.951748,-379.943554,-379.94261,-379.985045,28.571,-1558.357733127,-1567.43590583,-1576.326453342,-1451.878868462
gdb_105812,CN1C2C3CC3C12CO,2.44134,1.45491,1.21505,1.5433,78.96,-0.2119,0.059,0.2709,1130.348,0.169915,-403.040171,-403.031321,-403.030377,-403.073748,34.014,-1858.257461916,-1870.4794547091,-1881.741358732,-1723.0788456271
gdb_46580,N=C1OCC23CC12NC3,2.82392,1.81503,1.44795,3.7159,73.1,-0.2376,0.0205,0.2582,937.3755,0.138786,-417.959083,-417.952122,-417.951178,-417.990269,27.996,-1659.1124606941,-1669.853532247,-1679.336448255,-1542.181806125
gdb_50485,O=CC1NCC(=C1)C#N,3.94005,0.93685,0.79252,3.3637,76.53,-0.2432,-0.0673,0.1759,1354.0216,0.112681,-416.826788,-416.818421,-416.817477,-416.861007,29.349,-1576.4387774531,-1584.5204658641,-1592.817389862,-1474.782319453
gdb_24205,C1C2OC1C1=C2NC=N1,4.25934,1.59103,1.38706,3.88,70.3,-0.2037,0.022,0.2257,908.6453,0.116508,-416.767728,-416.761622,-416.760677,-416.798499,24.653,-1539.378095913,-1548.878582173,-1557.174878662,-1435.5579868811
gdb_89479,CC1CC2(C)CC1CO2,2.75523,1.49019,1.32446,1.5307,84.46,-0.233,0.0796,0.3126,1116.6819,0.207543,-388.318729,-388.310354,-388.30941,-388.350999,34.26,-2181.3166653681,-2196.5030106771,-2209.543902715,-2025.5695590771
gdb_32159,COc1ncnc(n1)O,4.15192,1.23154,0.95553,2.0244,66.56,-0.2718,-0.037,0.2348,1154.2109,0.103369,-470.076613,-470.069195,-470.068251,-470.108809,26.895,-1447.926189271,-1455.713575961,-1463.417503954,-1351.121630859
gdb_15802,CCCC(=O)C1CN1,6.24151,0.91275,0.85785,2.3895,73.38,-0.2549,-0.0212,0.2338,1390.8619,0.164647,-365.064192,-365.055201,-365.054256,-365.098789,31.622,-1777.178906553,-1788.4232403241,-1799.092148342,-1651.7674678491
gdb_44853,O=C1CC2CC1C1OC21,3.25862,1.64385,1.4762,1.8757,69.89,-0.2407,-0.0187,0.2221,918.217,0.138597,-421.838423,-421.832052,-421.831108,-421.869049,26.614,-1744.272334593,-1755.384263965,-1764.867179973,-1627.3504651501
gdb_61346,CC(OC(=N)C#C)C#C,3.17426,0.93932,0.80387,0.9678,80.89,-0.2649,-0.0322,0.2327,1423.0294,0.120431,-400.680487,-400.670761,-400.669816,-400.715449,35.153,-1633.2377545881,-1641.355838521,-1650.245131015,-1525.670161808
gdb_93804,CC1COC(C)C(=O)O1,2.53968,1.45534,1.04603,3.4775,72.14,-0.2518,0.0089,0.2606,1185.332,0.158643,-460.204881,-460.195972,-460.195028,-460.238653,33.099,-1837.2095550381,-1848.5053445471,-1859.174252565,-1708.6348434651
gdb_3340,C1C2CCOCC12,4.02485,3.12783,2.14501,1.3359,63.15,-0.245,0.0851,0.3301,662.3742,0.15149,-309.710338,-309.704381,-309.703437,-309.739883,23.686,-1607.927179073,-1619.2982696621,-1628.782440688,-1495.4662711111
gdb_106618,CC1C2CCC1(CO)O2,2.61829,1.40294,1.22585,2.2437,77.2,-0.2478,0.0729,0.3208,1134.7636,0.183366,-424.210198,-424.201616,-424.200671,-424.243134,33.701,-1976.8792532401,-1990.1579711891,-2002.012243708,-1834.6650060431
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_83555,CC1C2COC1C2C#C,3.00662,1.35323,1.15326,1.2692,81.75,-0.2361,0.0466,0.2827,1127.9565,0.159415,-385.835114,-385.827026,-385.826082,-385.86738,32.127,-1878.529140161,-1890.341369577,-1901.010277595,-1749.5214473781
gdb_8928,NC(CO)C(N)C#N,3.68194,1.19812,1.06753,2.7404,64.75,-0.256,0.0113,0.2674,1119.2391,0.142537,-397.169528,-397.160373,-397.159429,-397.203361,32.962,-1546.069851889,-1555.432913678,-1564.916457195,-1432.933744243
gdb_47344,N=C1CCCC(O1)C#C,2.89642,1.25777,0.92137,3.0396,80.39,-0.2586,0.0158,0.2744,1251.3522,0.148045,-401.934366,-401.925965,-401.925021,-401.967615,32.054,-1792.206492085,-1802.9331309311,-1813.009042944,-1670.1930146161
gdb_13005,CC1=CCC2OC12C,2.72474,2.45561,1.52371,1.7945,72.98,-0.2313,0.0148,0.2461,886.4044,0.152947,-347.809426,-347.801636,-347.800691,-347.840978,29.917,-1766.257739917,-1777.367786762,-1787.443698775,-1645.9291241131
gdb_38383,C1C2N1CC21C2CCC12,3.80834,1.31737,1.2188,1.7792,82.53,-0.224,0.0801,0.3041,1097.7941,0.172733,-365.927966,-365.920636,-365.919692,-365.959619,29.841,-1924.523667334,-1937.7001013161,-1948.962005339,-1788.393747401
gdb_105507,OCC1(CC[NH2+]1)C([O-])=O,2.0059,1.74552,1.14634,4.644,67.34,-0.2517,0.0029,0.2545,1097.5837,0.148757,-476.237439,-476.228989,-476.228044,-476.270708,31.665,-1709.0358217161,-1719.7304576031,-1729.805742107,-1586.5228470831
gdb_18382,C1C2CCC=CCC12,3.17906,2.11089,1.42421,0.2176,79.38,-0.232,0.028,0.26,925.0641,0.180219,-311.869029,-311.862011,-311.861067,-311.89983,28.717,-1939.992391693,-1953.3646084831,-1964.627140015,-1806.0775785301
gdb_25860,NC(=[NH2+])C1=CNC(=O)[N-]1,4.12907,1.12197,0.88413,10.0232,82.11,-0.1581,-0.0481,0.11,1224.2986,0.114122,-450.172331,-450.164093,-450.163149,-450.205009,31.578,-1495.719157238,-1503.880539292,-1512.17746329,-1392.479494031
gdb_50796,C(=O)NC(=O)C#CC#N,7.70396,0.60767,0.56324,4.1478,75.29,-0.285,-0.1108,0.1742,1755.7876,0.064567,-451.563782,-451.55515,-451.554206,-451.598525,28.38,-1275.4095324641,-1279.770092505,-1285.695032483,-1200.567789052
gdb_34648,C1C=C(CN=CO1)C#N,3.57783,1.18523,0.91508,3.7251,75.53,-0.2672,-0.0526,0.2145,1193.9085,0.113838,-416.818199,-416.810223,-416.809279,-416.851574,28.435,-1571.049102652,-1579.3761470821,-1587.67307108,-1468.863027056
gdb_132233,FC1=CC(=O)NC(=N)N1,2.03332,1.82623,0.96211,4.4208,64.86,-0.2397,-0.0279,0.2118,1090.5451,0.090572,-494.098915,-494.091587,-494.090643,-494.130941,27.747,-1365.361065087,-1372.316374843,-1379.427306831,-1275.222534782
gdb_89930,CC1NC2(CCC12)C#N,2.84672,1.36499,1.09019,3.5917,80.76,-0.243,0.0137,0.2567,1159.3425,0.160308,-382.053443,-382.045059,-382.044115,-382.086354,32.236,-1854.657442783,-1866.283302026,-1876.952210044,-1725.694303139
gdb_44476,N=C1OC2C3CC1C2O3,3.87632,1.62566,1.49757,1.6859,68.23,-0.2587,0.0175,0.2763,889.8347,0.127855,-437.876797,-437.870835,-437.869891,-437.907002,25.056,-1619.7481936151,-1630.227593915,-1639.117513918,-1508.93951685
gdb_68973,OC12CC1(C=CC2)C#N,2.61534,1.64311,1.24632,3.9512,74.97,-0.245,-0.0083,0.2367,1013.3575,0.12418,-400.757008,-400.749016,-400.748072,-400.789403,30.613,-1681.2553707771,-1690.461555316,-1699.351475319,-1572.0769623941
gdb_4068,COC1CC(C1)=NO,7.44678,0.97961,0.89822,1.3596,69.84,-0.2423,0.0063,0.2485,1260.0502,0.14004,-400.9337,-400.925175,-400.924231,-400.96708,30.669,-1558.9607692761,-1568.719789244,-1578.203332761,-1445.9005902191
gdb_42598,O=C1C2C3C4CC2C1C34,3.8957,1.68005,1.57797,3.1416,74.07,-0.2308,0.0047,0.2356,878.0474,0.139745,-384.6967,-384.690837,-384.689893,-384.726753,25.224,-1792.0157293491,-1803.447060802,-1812.92997681,-1674.990320921
gdb_35220,C#CC1NC11CCC=C1,3.50228,1.15999,1.00193,1.7352,86.59,-0.2246,0.0074,0.232,1216.2988,0.147721,-364.765483,-364.757176,-364.756232,-364.799096,31.848,-1822.906742401,-1833.6929946021,-1843.768906615,-1701.37770188
gdb_112555,CC1C(CO)OC1(C)C,2.30336,1.22389,1.03027,2.8241,81.36,-0.2426,0.0703,0.3129,1316.0993,0.203624,-425.421527,-425.411123,-425.410179,-425.456627,39.083,-2109.1474827871,-2123.059984826,-2136.1008768641,-1954.9202032941
gdb_115822,CCC1OCC2(CC2)O1,4.30175,0.98889,0.89754,0.9651,79.6,-0.2453,0.0897,0.335,1388.6,0.181871,-424.220486,-424.211396,-424.210452,-424.254973,33.893,-1983.3350658321,-1996.295009209,-2008.149909237,-1842.094085094
gdb_11132,CCC1CC(CC)C1,5.885,0.87533,0.82505,0.076,86.22,-0.2768,0.0888,0.3656,1519.2786,0.223179,-314.276853,-314.267264,-314.266319,-314.311385,35.627,-2195.220382281,-2210.5334844081,-2224.167372451,-2036.904881653
gdb_29478,CC1=CCc2c1occ2,3.0381,1.67191,1.09295,0.6683,82.73,-0.189,-0.0068,0.1821,1079.6907,0.137465,-384.731428,-384.724041,-384.723097,-384.763087,28.937,-1813.8078619011,-1824.2828696381,-1833.765785646,-1697.7902329271
gdb_22479,CCC(=NO)C#CC#N,3.15968,0.76596,0.62121,4.6064,88.06,-0.2631,-0.0819,0.1812,1699.4215,0.110654,-416.758196,-416.748636,-416.747692,-416.793508,33.153,-1533.396680125,-1540.729750299,-1549.026674297,-1432.426089462
gdb_104634,CNC1(CC(O)C1)C#N,2.49037,1.33529,1.03729,4.5208,76.35,-0.2343,0.0295,0.2639,1197.5436,0.158768,-419.192421,-419.183087,-419.182143,-419.226287,34.855,-1805.1915358221,-1816.220634006,-1826.889542024,-1676.571643601
gdb_98708,CNC(=O)C1NC1C#N,2.28517,1.29994,1.06367,4.3061,70.81,-0.2558,-0.0083,0.2475,1185.5759,0.12444,-434.08067,-434.07151,-434.070565,-434.115571,31.813,-1586.805226133,-1595.277225142,-1604.166517636,-1478.583141466
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_15760,C1CN1C(=O)NC=O,5.78277,1.24449,1.09106,5.4589,61.48,-0.2553,-0.024,0.2313,1043.5564,0.106911,-415.880873,-415.873063,-415.872118,-415.914114,26.688,-1377.549799903,-1385.091203065,-1392.795131058,-1284.150732834
gdb_89846,CC1OC2(CC2)CC1O,2.90259,1.29891,1.05958,1.8642,79.09,-0.2276,0.0676,0.2952,1218.9409,0.181893,-424.219791,-424.210799,-424.209854,-424.253988,34.835,-1982.8989470771,-1995.9203863361,-2007.774658855,-1841.475988729
gdb_27344,CC1=CC(=N)N=C(C)O1,1.99826,1.84238,0.97011,4.1974,81.31,-0.2274,-0.021,0.2064,1199.0198,0.136024,-418.062127,-418.053575,-418.052631,-418.095392,31.483,-1723.77349809,-1733.5162028241,-1742.9991188321,-1608.1474347321
gdb_24772,c1cn2c(n1)C(=O)C=C2,3.55945,1.76267,1.17888,5.6278,73.07,-0.2381,-0.0976,0.1405,942.3605,0.092163,-415.656234,-415.650008,-415.649063,-415.686907,24.165,-1469.757227381,-1477.4053070731,-1484.515611552,-1379.2465842391
gdb_4801,COc1[nH]cc(n1)O,4.80484,1.51968,1.163,2.0757,59.89,-0.1832,0.0565,0.2396,969.1998,0.107953,-415.891105,-415.88347,-415.882526,-415.923024,27.667,-1383.970471991,-1391.621689228,-1399.32624473,-1289.741838024
gdb_93335,CC1CCC(=O)N1C=N,2.29507,1.59899,1.06163,5.4234,78.9,-0.2339,-0.0127,0.2211,1164.5217,0.160233,-419.257666,-419.248852,-419.247908,-419.291476,32.498,-1846.133360527,-1857.4887633911,-1868.157671409,-1717.4783278021
gdb_103719,COC1(C)CC1(C)C#N,2.85487,1.21497,1.00403,4.4951,80.94,-0.2685,0.0337,0.3022,1253.0626,0.168035,-403.149345,-403.139071,-403.138126,-403.184102,37.323,-1926.765129482,-1938.093549459,-1949.354825973,-1792.326973813
gdb_120058,COCC1C2CC3C2N13,4.36676,1.00052,0.95841,1.3277,78.68,-0.2372,0.0737,0.3109,1312.4536,0.171528,-403.061849,-403.053647,-403.052703,-403.095457,30.924,-1871.8606020181,-1884.4892206431,-1895.751124666,-1736.7014385081
gdb_88644,CC1OC1C1CC(=O)C1,4.47805,0.8269,0.75754,2.7671,77.11,-0.2453,-0.0221,0.2232,1501.1591,0.156882,-423.017006,-423.007938,-423.006994,-423.051972,33.165,-1855.9921544261,-1867.1887975131,-1877.857705531,-1728.4227122711
gdb_29813,Cn1cc(cc1C=O)N,2.54496,1.32947,0.87905,4.9363,84.05,-0.1937,-0.0379,0.1558,1273.2579,0.136393,-418.050906,-418.041872,-418.040928,-418.084947,32.573,-1716.732219601,-1726.172464997,-1735.655381005,-1601.593103227
gdb_107676,OCC12CC1CCCO2,2.97956,1.29859,1.07447,2.7023,77.75,-0.2326,0.0769,0.3095,1195.2517,0.184009,-424.213109,-424.204612,-424.203668,-424.246124,33.368,-1978.705931939,-1992.037988153,-2003.892888181,-1836.5412579531
gdb_75295,CC1=CCC2NC(=O)C12,2.26657,1.88635,1.17316,3.3758,78.14,-0.2282,0.0142,0.2425,1064.5549,0.148864,-401.994234,-401.986262,-401.985318,-402.02674,30.566,-1829.774200897,-1840.7700411041,-1850.845953117,-1707.2944842411
gdb_118813,OCCC1(O)CC1C#N,2.29745,1.03281,0.80893,4.4125,73.3,-0.2716,0.023,0.2945,1418.1736,0.145623,-439.076194,-439.06637,-439.065426,-439.111344,35.353,-1744.5289857741,-1754.362051804,-1764.437963817,-1623.452379242
gdb_104311,CCC1(O)CCC2OC12,2.87827,1.27658,1.20313,1.7705,77.08,-0.2568,0.0619,0.3187,1165.4258,0.182038,-424.226239,-424.217261,-424.216317,-424.259571,34.815,-1986.9451251091,-1999.975349494,-2011.830249522,-1844.979371476
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_123431,C(C1CN1)C1=CNN=N1,3.72689,1.11164,1.07806,3.8378,73.15,-0.2385,-0.0106,0.2279,1166.0213,0.138862,-414.157855,-414.150157,-414.149213,-414.19113,28.495,-1622.968569803,-1633.246539714,-1642.729455722,-1506.988591369
gdb_20376,c1cnn(n1)C2CC2,6.15693,1.54699,1.37147,0.6284,68.03,-0.2449,-0.0011,0.2438,898.2333,0.121665,-358.831783,-358.825301,-358.824357,-358.863247,24.071,-1471.150297361,-1480.414212728,-1488.711764235,-1370.154606338
gdb_43400,O=C1C=CNCC11CO1,2.55936,1.83377,1.19971,5.623,73.49,-0.2207,-0.038,0.1827,1005.6023,0.125752,-437.893696,-437.886145,-437.885201,-437.925721,28.979,-1630.352468206,-1639.8347567051,-1648.724676708,-1520.685857821
gdb_124494,CC(C)c1c([nH]nn1)N,2.53633,1.28985,1.04871,4.8357,78.36,-0.2167,0.0131,0.2297,1229.2304,0.159971,-415.394528,-415.385126,-415.384182,-415.429134,34.476,-1771.140387446,-1782.1261875091,-1792.7950955271,-1642.624661719
gdb_71943,CC12CN3CC(OC1)C23,2.74036,1.91975,1.44471,1.2864,77.19,-0.2139,0.0713,0.2852,969.5323,0.17294,-403.108798,-403.101432,-403.100488,-403.140292,29.887,-1901.321522059,-1914.474738208,-1925.736642231,-1764.835804523
gdb_128592,Cc1ncc(nn1)OC,5.05494,1.07814,0.89856,1.572,76.11,-0.2316,-0.0642,0.1674,1273.1702,0.124061,-434.08408,-434.07569,-434.074745,-434.117481,29.896,-1588.945031823,-1597.9002127621,-1606.789505256,-1479.781683656
gdb_99017,C(C(=O)NC(=O)CO)O,5.18916,0.70083,0.62226,8.2783,64.74,-0.2452,-0.0195,0.2257,1694.3341,0.120228,-512.181461,-512.170782,-512.169838,-512.22054,34.784,-1537.5758900651,-1545.094075394,-1553.983995397,-1431.8236808221
gdb_111227,COC1C2CC1C=CC2,3.28351,1.26789,1.17667,0.8353,83.55,-0.2262,0.0205,0.2467,1163.6809,0.184267,-387.076156,-387.068141,-387.067197,-387.108481,31.875,-2029.4425446251,-2043.0776876861,-2054.932587714,-1887.1009131011
gdb_132823,C#Cc1ccccc1F,2.95209,1.50113,0.99511,1.4859,82.15,-0.2349,-0.0357,0.1992,1099.8901,0.101056,-407.553046,-407.545763,-407.544819,-407.584756,28.298,-1605.654341475,-1613.5289519161,-1621.232879909,-1509.8123818691
gdb_89454,CC12CC(O)C1(O)CO2,2.32352,1.55764,1.39803,2.2583,70.9,-0.2396,0.055,0.2946,1044.2561,0.157178,-460.131865,-460.122789,-460.121845,-460.165558,34.312,-1791.3913578941,-1802.5823534,-1813.2512614181,-1662.76707311
gdb_131520,OC1CCC2=CON=C12,3.10342,1.57249,1.1699,2.322,69.93,-0.2565,-0.0173,0.2392,1023.6921,0.126619,-437.880384,-437.873272,-437.872327,-437.912002,27.643,-1621.9990683981,-1631.7568333481,-1640.646125842,-1512.07706185
gdb_66094,CC1(CCC2CC12)C#N,2.50864,1.48337,1.31074,3.9456,81.74,-0.285,0.0423,0.3273,1086.1245,0.172542,-366.0379,-366.029594,-366.02865,-366.070365,32.742,-1993.50824174,-2006.0722269381,-2017.334130961,-1857.8878591151
gdb_27855,c1(nc(oc(=O)n1)O)N,2.09055,2.01082,1.02496,3.7372,60.93,-0.2663,-0.0349,0.2314,1039.3366,0.078712,-506.039208,-506.031732,-506.030788,-506.071294,27.59,-1288.120982277,-1294.094240448,-1300.612176431,-1204.362335975
gdb_30020,Cn1cnc2c1CCN2,3.19025,1.5779,1.08297,3.7244,79.34,-0.1719,0.0346,0.2065,1101.5446,0.151556,-398.154412,-398.146632,-398.145687,-398.186827,29.247,-1769.41222766,-1780.5279220861,-1790.60320659,-1646.515217519
gdb_30950,CCc1c([nH]c(=O)[nH]1)O,2.40712,1.31772,0.89964,3.7758,72.13,-0.1852,0.044,0.2291,1274.7091,0.135573,-455.205937,-455.196555,-455.195611,-455.240278,33.908,-1677.3397146171,-1686.560959372,-1696.04387538,-1562.1328272711
gdb_93203,OC1COC(=N)C(=O)C1,2.9005,1.35326,0.95439,5.1795,67.73,-0.2593,-0.0673,0.192,1164.2549,0.124135,-475.038391,-475.030115,-475.029171,-475.072027,30.557,-1584.474030198,-1593.500747163,-1602.390667166,-1475.56231314
gdb_74493,CC1=CC2(CO2)CCC1,2.74111,1.32607,0.99043,2.0693,86.98,-0.2317,0.0147,0.2464,1260.8589,0.183199,-387.101399,-387.092893,-387.091949,-387.134292,33.426,-2045.2827543121,-2058.6097904541,-2070.464690482,-1903.2975479001
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_23958,C#Cc1ccoc1C#N,2.02597,1.90041,0.98059,4.5884,78.4,-0.2482,-0.0643,0.1839,1092.142,0.077716,-398.357576,-398.350174,-398.349229,-398.389729,27.284,-1431.2934357171,-1437.31563959,-1443.832948064,-1348.7050937
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_61353,CC(OC(=O)C#N)C#N,3.23106,0.93467,0.8146,3.4362,65.7,-0.3367,-0.0901,0.2466,1350.0562,0.087126,-452.781638,-452.772617,-452.771673,-452.816733,30.316,-1411.7735132541,-1417.6670777821,-1424.7780097701,-1323.781691238
gdb_40561,C1COCC(=N1)N2CC2,3.89524,1.15517,0.95562,0.7289,79.24,-0.2286,0.0146,0.2431,1247.4672,0.161134,-419.181263,-419.173267,-419.172323,-419.214114,30.329,-1798.1897904,-1810.058495626,-1820.727403644,-1668.932976544
gdb_106403,CC1(O)C2CC1(CO)O2,2.67512,1.30973,1.25226,1.5871,71.33,-0.2521,0.063,0.3151,1116.2035,0.157426,-460.093898,-460.085041,-460.084097,-460.127171,34.278,-1767.5667236911,-1778.8951436681,-1789.564051686,-1638.6788851271
gdb_65007,CC1(CO1)C(C#C)C#N,1.99484,1.50503,1.0962,2.1312,74.18,-0.2826,0.0087,0.2914,1148.5616,0.121113,-400.701592,-400.692273,-400.691329,-400.735933,33.609,-1646.4813320331,-1654.854812129,-1663.744732132,-1538.524056164
gdb_91915,CC1CC2CC2C(O)C1,2.3412,1.43891,1.00177,1.467,84.98,-0.2555,0.0728,0.3284,1265.7836,0.207381,-388.297339,-388.288445,-388.287501,-388.33043,35.503,-2167.8942478581,-2182.7549159961,-2195.795808034,-2012.6623264561
gdb_75490,CC1=CCCC2(CO2)C1,2.73207,1.3641,1.03858,1.7398,84.98,-0.231,0.0309,0.262,1227.2595,0.182993,-387.099309,-387.090777,-387.089833,-387.132241,33.434,-2043.9712605021,-2057.2819814101,-2069.136881438,-1902.0105269411
gdb_65516,CC1(OC2CC12)C1CN1,3.11349,1.43865,1.22003,1.7661,77.75,-0.2408,0.0736,0.3144,1092.7152,0.170774,-403.079251,-403.070917,-403.069973,-403.111961,32.702,-1882.7805136361,-1895.326301073,-1906.588205096,-1747.057847044
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_43323,O=C1C=CN2CC12C#N,2.66337,1.78283,1.24634,5.9076,69.58,-0.2712,-0.0793,0.1918,954.2322,0.090093,-415.61272,-415.605709,-415.604764,-415.644262,26.353,-1442.4518007551,-1449.6072858821,-1456.717590361,-1352.4864629341
gdb_86573,CC1CC(C1O)C(N)=O,2.87494,1.15684,0.89015,3.6593,75.54,-0.2451,0.0291,0.2742,1323.5826,0.169787,-440.312929,-440.30289,-440.301946,-440.348426,36.578,-1892.7397089751,-1904.214966058,-1915.476870081,-1758.5098862941
gdb_52794,CC#CC1(O)CC1(C)C,2.81049,0.98281,0.84103,1.5017,89.95,-0.2246,0.0437,0.2684,1494.7767,0.178343,-387.060487,-387.049394,-387.04845,-387.097269,39.964,-2019.6101061041,-2031.3137764631,-2043.168676491,-1880.065282193
gdb_63136,CC1(C)C2CCC1C=C2,2.29878,1.93125,1.54723,0.2287,88.35,-0.2306,0.0243,0.2549,1019.1413,0.207932,-351.170428,-351.162336,-351.161391,-351.20207,34.217,-2224.9323059221,-2240.2968637871,-2253.337128316,-2069.0471476511
gdb_109478,CCC1C(=O)CNC1=O,2.17782,1.58807,0.96002,2.2422,72.93,-0.2462,-0.0364,0.2097,1208.6976,0.147492,-439.155501,-439.146586,-439.145642,-439.189898,32.366,-1794.2948420371,-1804.698313748,-1814.7742257611,-1672.7457212281
gdb_33443,C#CC1(C#C)C2CCN12,2.54947,1.60621,1.15201,1.8408,82.42,-0.2346,0.0091,0.2437,1073.9955,0.122062,-363.486593,-363.478284,-363.47734,-363.519066,32.285,-1648.2433773051,-1657.2512690001,-1666.141189003,-1539.3699382961
gdb_85778,CN1CC(C(C)=O)C1=O,2.89638,1.21147,0.96819,2.6699,75.48,-0.2448,-0.02,0.2249,1256.7575,0.145755,-439.132513,-439.122863,-439.121919,-439.167781,33.361,-1779.8696651451,-1789.811917741,-1799.887829754,-1658.867104675
gdb_132490,Cc1cc(ccc1F)O,3.05704,1.29838,0.91646,1.8919,75.76,-0.2127,-0.005,0.2076,1195.4513,0.123818,-445.92758,-445.919468,-445.918523,-445.960313,30.842,-1703.6593246041,-1712.790208063,-1721.679500557,-1594.832321261
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_72516,CC12CCC(CO1)C2=O,2.19211,1.8618,1.64356,2.3667,74.21,-0.2258,-0.0199,0.206,966.7316,0.160309,-423.055548,-423.047589,-423.046645,-423.087765,30.945,-1880.1776063041,-1892.0701568721,-1902.7390648901,-1750.8831419081
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_1746,C1CC1(CC=O)O,5.0528,1.6871,1.51332,1.7151,57.58,-0.2469,-0.026,0.2209,828.0421,0.122494,-345.64287,-345.635217,-345.634273,-345.675205,27.249,-1429.2571690121,-1437.78627134,-1446.084450356,-1331.6619492601
gdb_68598,CC12CC(CO1)C21CC1,2.3206,1.82961,1.48963,1.4556,82.5,-0.2308,0.09,0.3208,1018.7779,0.1831,-387.0596,-387.051602,-387.050658,-387.091475,32.666,-2019.053505621,-2032.6993163351,-2044.554216363,-1876.4294950471
gdb_26143,CN(C)c1c(nco1)O,2.66811,1.34998,1.096,0.9987,72.1,-0.2138,0.0056,0.2195,1156.9899,0.135527,-455.158619,-455.149696,-455.148751,-455.192732,32.096,-1647.647243755,-1657.156515141,-1666.63880364,-1532.297284357
gdb_94838,CC1OCC2(CN2)CO1,3.73004,1.19831,1.04842,2.4442,75.8,-0.243,0.0759,0.3189,1206.153,0.171976,-440.26376,-440.255504,-440.25456,-440.296366,32.214,-1861.8857189541,-1874.479824584,-1885.741728607,-1725.841767754
gdb_71591,OC12CN3C1CC=CC23,2.74335,1.71493,1.62691,1.4425,76.78,-0.2314,0.0057,0.2371,933.7081,0.149773,-401.888586,-401.881564,-401.88062,-401.91955,29.048,-1763.479130065,-1775.071103822,-1785.147015835,-1640.031794531
gdb_78767,CC1C2N3C2(C)CC13C,2.48416,1.57384,1.2605,1.6307,85.96,-0.234,0.0843,0.3184,1140.2899,0.193421,-367.179761,-367.170715,-367.169771,-367.212684,35.466,-2082.184676075,-2096.061410101,-2108.509306134,-1933.4807308
gdb_13000,OC12CC1OCC2=O,2.88712,2.61083,1.61257,1.3182,57.9,-0.2432,-0.0356,0.2075,774.4356,0.106183,-419.66911,-419.662112,-419.661168,-419.70021,26.356,-1405.5417213751,-1413.593289354,-1421.297844856,-1311.159347703
gdb_5638,CCn1ccnc1O,3.38015,1.93066,1.35383,2.5439,65.93,-0.1999,0.0505,0.2504,914.726,0.132039,-379.96701,-379.959351,-379.958407,-379.999509,28.137,-1567.934775485,-1577.3486655031,-1586.239213015,-1460.955158638
gdb_646,C1C2CC1C=C2,5.83369,4.67863,4.29188,0.1535,56.94,-0.2223,0.0181,0.2404,430.2843,0.122474,-233.260156,-233.255731,-233.254787,-233.287494,18.431,-1366.30044606,-1375.967222205,-1383.673032725,-1275.208729584
gdb_102030,CCN(C=O)C(=N)CO,2.16678,1.27722,0.86157,2.063,75.17,-0.2535,-0.0177,0.2358,1351.825,0.158677,-456.371462,-456.361615,-456.360671,-456.406594,35.381,-1780.8655219281,-1791.572080486,-1802.240988504,-1652.784032429
gdb_73761,CC1=C(NC(=O)C1=O)C,2.32685,1.6491,0.97675,6.3354,75.24,-0.2324,-0.0838,0.1486,1162.9288,0.122628,-437.957992,-437.948693,-437.947749,-437.992754,32.476,-1670.6987868701,-1679.084189637,-1687.97410964,-1562.749668618
gdb_76757,CC1C(O)C2(O)CCC12,2.12775,1.69077,1.28563,1.3615,77.05,-0.2347,0.055,0.2896,1094.5843,0.181545,-424.197259,-424.187997,-424.187053,-424.230704,35.949,-1968.759914289,-1981.611926118,-1993.466826146,-1826.865069173
gdb_74934,CC1=CC2NC3C2OC13,3.00966,1.76915,1.49779,0.9055,76.18,-0.2232,0.0072,0.2303,946.497,0.149654,-401.890897,-401.884059,-401.883115,-401.921814,28.35,-1764.929303364,-1776.636738777,-1786.71265079,-1641.452474907
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_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_39092,C1C2CCC11CCCC21,3.17637,1.59139,1.35964,0.1665,87.91,-0.2699,0.0825,0.3525,1057.3753,0.210709,-351.158287,-351.151149,-351.150205,-351.189415,30.773,-2217.313719153,-2233.2769206041,-2246.317812642,-2061.1060212561
gdb_34646,C#CC1=NCCN=CN1,3.67077,1.22975,0.96183,2.4708,81.71,-0.2372,-0.0384,0.1988,1182.6795,0.125745,-396.905856,-396.897823,-396.896879,-396.93853,30.285,-1613.7837205701,-1622.9635497311,-1631.853469734,-1504.4201970321
gdb_96500,CC1CCCCOC1=N,2.28691,1.53649,1.0334,3.2191,83.64,-0.2499,0.0349,0.2848,1227.8832,0.196345,-404.377346,-404.368563,-404.367619,-404.410667,34.272,-2069.4951890771,-2083.5363304611,-2095.984226494,-1920.7849687121
gdb_43315,O=C1C=CC2N=COC12,3.1068,1.82226,1.29671,2.2428,66.85,-0.248,-0.0661,0.1818,915.5581,0.103607,-436.72492,-436.718449,-436.717505,-436.756198,24.623,-1524.786629136,-1533.1695218671,-1540.87344986,-1428.0222313
gdb_102153,COC(CC#C)C(C)=O,2.30483,1.17182,0.89999,2.624,78.25,-0.2396,-0.0204,0.2192,1349.4596,0.154371,-422.998202,-422.987451,-422.986506,-423.034767,37.468,-1844.1924751901,-1854.3330206301,-1865.001301139,-1717.6264199261
gdb_93680,CC1(C)OCC(O)C=C1,2.85934,1.25491,1.20637,2.0111,80.4,-0.2409,0.0092,0.2501,1172.9461,0.18192,-424.237091,-424.227939,-424.226995,-424.270364,35.881,-1993.7548527771,-2006.675890596,-2018.530790624,-1851.752076113
gdb_5512,Cn1cccc1C=O,3.40703,1.93873,1.24532,4.6893,73.21,-0.2248,-0.042,0.1828,925.4437,0.119932,-362.712795,-362.705464,-362.70452,-362.744516,26.521,-1557.3593663081,-1566.0911540431,-1574.38870555,-1456.885135264
gdb_124011,C1C=Cc2c(n[nH]n2)N1,3.76322,1.65017,1.16354,1.727,75.37,-0.1915,-0.0194,0.1721,983.2326,0.11735,-413.000838,-412.994072,-412.993127,-413.031925,26.344,-1524.781609064,-1533.867311875,-1542.163608364,-1420.79960271
gdb_108811,COC1=NC(C)C(=N)N1,3.31281,1.18108,0.91531,3.1478,75.97,-0.2261,0.0168,0.2429,1280.9357,0.147997,-435.301162,-435.291982,-435.291038,-435.33533,33.109,-1724.823320647,-1735.059874964,-1745.135786977,-1602.770310111
gdb_98973,CCC(=N)OC(=O)CN,3.24011,0.87303,0.72435,2.1203,73.92,-0.2514,-0.0208,0.2306,1587.3072,0.157541,-456.382314,-456.371761,-456.370817,-456.419653,36.08,-1787.6752495961,-1797.9387868,-1808.607694818,-1660.97867246
gdb_47129,C#CC1=NCCC(=O)N1,3.15529,1.27079,0.9313,1.4394,76.96,-0.2561,-0.0489,0.2072,1189.1625,0.113298,-416.826223,-416.81831,-416.817366,-416.858847,29.736,-1576.0842348681,-1584.450812365,-1592.747736363,-1473.426900013
gdb_719,C12C3C1C1C2C31,6.96309,5.38545,5.38524,0.0001,51.49,-0.2242,0.085,0.3092,362.9129,0.097379,-231.975652,-231.971606,-231.970662,-232.002516,16.7,-1188.114245438,-1196.241742006,-1202.761560516,-1110.096051468
gdb_122088,CCOCC(CO)C#C,2.78499,0.76227,0.62083,2.069,82.67,-0.2553,0.0567,0.312,1819.1003,0.178626,-424.178206,-424.1669,-424.165956,-424.215669,39.224,-1956.8039853121,-1968.3733687451,-1980.228268773,-1817.430471358
gdb_80365,CC1C2CC(O)(C#N)C12,2.29174,1.69131,1.19204,3.3574,75.87,-0.2738,0.0144,0.2882,1074.1883,0.14679,-401.927897,-401.91924,-401.918296,-401.960798,33.13,-1788.147136364,-1798.7131329061,-1808.789044919,-1665.9152857631
gdb_77916,CC1C2C(O)C1(O)C2=O,2.28337,1.44567,1.41749,4.142,69.14,-0.2346,0.0012,0.2358,1041.5414,0.133723,-458.915084,-458.906179,-458.905234,-458.948082,33.54,-1655.7019492791,-1665.223143336,-1674.7054318351,-1540.012507512
gdb_53510,CC#CCC(O)C1CO1,5.77094,0.64259,0.61462,1.3961,81.06,-0.2395,0.0592,0.2987,1838.0189,0.156514,-422.976982,-422.966686,-422.965742,-423.014906,35.596,-1830.8767342101,-1841.302796245,-1851.971704263,-1705.1634636771
gdb_109499,C1CC(=O)C(C1=O)CO,2.25219,1.55941,0.96245,3.4269,68.55,-0.2511,-0.0533,0.1978,1175.8878,0.134944,-459.009966,-459.001341,-459.000396,-459.044415,31.338,-1715.2412582171,-1724.938154794,-1734.420443293,-1600.462332009
gdb_53022,CC#CC12CC3C1CC23,3.96026,1.0085,0.89786,0.3298,91.59,-0.2346,0.0488,0.2834,1370.0946,0.15909,-348.660519,-348.652183,-348.651239,-348.69505,31.306,-1905.6450590691,-1917.3022937621,-1927.97120178,-1778.314697843
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_100980,COC(C)C1(C)CC1O,1.9924,1.48874,1.00507,2.8021,82.45,-0.2187,0.0747,0.2934,1296.9079,0.203082,-425.403102,-425.392468,-425.391524,-425.438517,39.724,-2097.5856294621,-2111.3538044311,-2124.394696469,-1943.556015304
gdb_31611,Cn1cc(cc1CO)N,2.34914,1.30288,0.85626,2.4757,81.09,-0.1736,0.0427,0.2163,1338.5287,0.159624,-419.225837,-419.216032,-419.215087,-419.261039,35.381,-1826.160376566,-1836.893918011,-1847.56219852,-1698.378836369
gdb_47864,N=C1NCCNCC1=O,2.39441,1.64118,1.05701,3.406,75.33,-0.2265,-0.0615,0.1651,1122.9687,0.15098,-435.278112,-435.269984,-435.26904,-435.311157,30.889,-1710.359238197,-1721.255931982,-1731.331843995,-1587.601535054
gdb_5092,c1c(c(c([nH]1)O)N)O,3.33145,2.02498,1.26812,3.1561,59.68,-0.1691,0.0439,0.2131,885.5535,0.107805,-415.872998,-415.865024,-415.864079,-415.904643,30.025,-1372.608166528,-1380.046658214,-1387.750586207,-1278.207595095
gdb_98915,C#CC#CCC(=O)CO,7.14342,0.55755,0.52503,4.23,84.73,-0.242,-0.0217,0.2203,1979.1892,0.107906,-420.572517,-420.562426,-420.561482,-420.60901,34.613,-1577.7565463531,-1584.7570367571,-1593.053960755,-1477.887233985
gdb_53589,CC#CCC1OC1C#C,4.71871,0.67146,0.62562,1.5898,84.78,-0.2466,0.0167,0.2632,1785.9634,0.132128,-384.607941,-384.597863,-384.596919,-384.645505,34.707,-1736.318658018,-1745.1050390361,-1754.587955044,-1624.0064696891
gdb_42942,O=C1C2CN2C2CC1C2,2.42819,2.10699,1.46444,2.6924,75.34,-0.2357,-0.0197,0.216,929.8286,0.150593,-401.927336,-401.920671,-401.919727,-401.958149,27.765,-1787.795103815,-1799.6110982851,-1809.687010298,-1664.253014422
gdb_71146,CC12CN3C(C13)C(=O)C2,2.96928,1.65393,1.3128,3.4877,75.48,-0.2392,-0.025,0.2142,1000.2779,0.148404,-401.934227,-401.92688,-401.925935,-401.965693,29.618,-1792.1192683341,-1803.507301666,-1813.58258617,-1668.986942318
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_63379,CC1(C)CC(C)(N1)C#N,2.79107,1.22273,0.99725,4.9832,83.22,-0.2425,0.0302,0.2727,1273.2734,0.180737,-383.279217,-383.269334,-383.268389,-383.313371,37.618,-1995.9900398351,-2008.4523685751,-2020.306641094,-1854.4359321061
gdb_104258,CCC1(O)CNC1C#N,2.23306,1.30137,1.08996,3.427,76.08,-0.2543,0.0123,0.2666,1211.1091,0.158568,-419.198912,-419.18948,-419.188536,-419.232984,34.932,-1809.264696741,-1820.232299043,-1830.901207061,-1680.774071374
gdb_68082,OC12CC(O)(C1)CCC2,2.43503,1.65967,1.20163,2.0553,77.35,-0.2548,0.0684,0.3232,1089.8436,0.183531,-424.231166,-424.222847,-424.221903,-424.263146,34.389,-1990.036861952,-2003.480614768,-2015.335514796,-1847.2227161511
gdb_65326,CC1(NC1C#N)C1CN1,3.81498,1.02536,0.92558,4.0972,77.59,-0.265,0.0061,0.2711,1279.3593,0.147556,-398.086111,-398.077242,-398.076298,-398.119744,32.853,-1726.552735451,-1736.9850725761,-1747.060984589,-1604.4200312721
gdb_38137,C1CC2C3NC3C=CC12,2.69221,1.87754,1.37965,1.3983,83.31,-0.2257,0.0154,0.2411,992.4827,0.17495,-365.989214,-365.982167,-365.981223,-366.020453,29.329,-1962.957338566,-1976.3113575951,-1987.573261618,-1826.567629907
gdb_81358,OC1C2CC1C(O)C2O,2.56991,1.45841,1.35648,1.2696,70.17,-0.247,0.0532,0.3002,1041.7625,0.160414,-460.137631,-460.129515,-460.128571,-460.169809,32.569,-1795.0095747881,-1806.8029789341,-1817.4718869521,-1665.4346138691
gdb_52020,C#CC(CNC=O)C#C,2.34419,1.05772,0.78877,3.2134,77.91,-0.2554,0.0166,0.272,1409.1368,0.121377,-400.699064,-400.68922,-400.688276,-400.73552,34.673,-1644.894989281,-1652.939027152,-1661.828947155,-1538.264894947
gdb_60981,CC1(O)CC1C(O)C=O,3.27458,0.93568,0.85898,3.4102,73.57,-0.2545,-0.0363,0.2182,1390.0228,0.155539,-460.152612,-460.142704,-460.14176,-460.18766,36.404,-1804.4102871171,-1815.079195135,-1825.748103153,-1676.636277028
gdb_87058,CN1CC1(C#C)C1CN1,2.23096,1.48972,1.14609,2.434,82.43,-0.2312,0.029,0.2602,1156.866,0.157983,-381.975199,-381.965991,-381.965046,-382.008958,34.634,-1805.558628587,-1816.667420414,-1827.335700923,-1677.127616575
gdb_114681,OCC1CC2OC1C=C2,3.30561,1.28641,1.21676,2.5107,74.14,-0.2437,0.0099,0.2536,1091.5718,0.161284,-423.014091,-423.006477,-423.005533,-423.046236,30.242,-1854.1629656911,-1866.272006864,-1876.940914882,-1724.8233206471
gdb_123210,COCCOCCC#N,12.39729,0.41822,0.40978,4.221,78.63,-0.2635,0.0318,0.2953,2561.8186,0.168401,-440.276943,-440.26601,-440.265065,-440.315006,35.953,-1870.1581701011,-1881.072434138,-1892.333710652,-1737.538535514
gdb_13458,CCOC1C(C)C1O,3.38145,1.26332,1.16024,1.8956,72.05,-0.2258,0.0682,0.2941,1161.4326,0.174855,-386.113758,-386.104184,-386.10324,-386.148511,34.067,-1820.2103362281,-1831.977384996,-1843.239916528,-1688.263391289
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_106593,OCC12OC(C=C1)C=C2,3.26944,1.56555,1.38054,2.3553,70.59,-0.2247,-0.0226,0.2021,969.5883,0.136482,-421.789817,-421.782576,-421.781632,-421.821265,29.574,-1713.7716321391,-1724.337628681,-1733.820544689,-1597.365575094
gdb_20893,CCn1cc(nn1)N,5.59032,1.31015,1.15318,4.1532,68.15,-0.2068,0.0087,0.2155,1051.4418,0.132117,-376.104778,-376.096919,-376.095974,-376.13749,28.454,-1493.510325558,-1502.798086267,-1511.68800627,-1386.304177962
gdb_37997,C1C2C3C4NC4C=C1C23,3.31661,1.84683,1.52559,1.4854,81.91,-0.2244,-0.0083,0.2161,905.3524,0.150826,-364.703921,-364.697652,-364.696707,-364.734134,27.13,-1784.276033343,-1796.3411488861,-1806.41643339,-1660.613462222
gdb_26574,CC1=C(C)C(=N)OC=C1,2.295,1.81097,1.02495,3.1221,85.13,-0.2032,-0.0376,0.1657,1148.1347,0.147384,-401.996841,-401.987927,-401.986983,-402.031554,32.561,-1831.4101168601,-1841.8148435891,-1851.890755602,-1710.3153125671
gdb_114096,CCC1CC2(C)CCC12,2.91497,1.1062,0.94426,0.1233,92.77,-0.2537,0.0825,0.3362,1411.2778,0.229009,-352.344269,-352.334611,-352.333667,-352.378729,37.507,-2333.676478077,-2349.8354623361,-2364.062346384,-2166.1886783961
gdb_83379,CC1C2OCC11CCC21,2.66607,1.69461,1.50108,1.835,81.89,-0.2372,0.083,0.3202,1008.7533,0.184665,-387.028042,-387.020626,-387.019682,-387.059308,31.111,-1999.2505765991,-2013.261597551,-2025.116497579,-1856.244413044
gdb_77427,CN1C2(C)C3OC3C12C,1.9399,1.6936,1.64252,1.6168,79.49,-0.211,0.0573,0.2683,1048.5293,0.167532,-403.05473,-403.045424,-403.04448,-403.088031,35.338,-1867.393365447,-1879.3292141361,-1890.591118159,-1732.041556674
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_82229,OC1C2CN2C2CC1C2,2.38046,2.05587,1.49465,2.0161,77.53,-0.2224,0.0679,0.2903,954.2325,0.173999,-403.104796,-403.097646,-403.096702,-403.135852,30.175,-1898.810231041,-1912.0989891341,-1923.360893157,-1762.0496645631
gdb_82795,OC1C2CC3C=CC1N23,2.54487,2.08391,1.68567,1.6453,74.31,-0.2158,-0.0013,0.2145,880.3078,0.150786,-401.910818,-401.904162,-401.903218,-401.941557,27.771,-1777.4299101531,-1789.2515522041,-1799.327464217,-1653.8413850941
gdb_113796,CCN1CC1C1(O)CC1,3.1114,1.02543,0.9696,1.6133,83.64,-0.2153,0.0736,0.2889,1370.1933,0.192732,-404.299201,-404.289501,-404.288557,-404.333868,36.98,-2020.458498272,-2033.924213903,-2046.372109936,-1872.592905021
gdb_67030,CC12OC3C(C=C1)C23O,2.19642,2.14486,1.64603,2.0729,72.41,-0.2266,0.0026,0.2292,908.7962,0.134876,-421.78261,-421.774988,-421.774044,-421.814012,30.915,-1709.249174776,-1719.576090389,-1729.059006397,-1592.814252317
gdb_17289,CC12CCC1N1CC21,3.05156,2.41239,1.84398,1.6665,73.87,-0.2182,0.0762,0.2943,816.6142,0.166534,-327.859402,-327.852465,-327.851521,-327.889873,28.493,-1785.347191206,-1797.8810559721,-1808.550591499,-1657.6026740401
gdb_100059,CCC(C)(C)C1COC1,2.87297,1.03115,0.94287,1.9609,87.73,-0.2411,0.0683,0.3094,1415.8462,0.227386,-389.475841,-389.465171,-389.464227,-389.511837,39.624,-2279.5632394621,-2295.0865571041,-2309.313441152,-2112.7832699331
gdb_4153,ON=C1COC1C#N,3.62759,1.50983,1.1525,4.1798,59.01,-0.2793,-0.0323,0.247,964.5825,0.082664,-414.588373,-414.580987,-414.580042,-414.620556,25.753,-1194.346037317,-1200.376398807,-1206.89433479,-1113.654027498
gdb_24335,c1c2c(co1)OC=NC2,3.84729,1.61186,1.14387,0.7806,68.0,-0.2245,0.0022,0.2267,974.1386,0.104216,-436.713405,-436.707069,-436.706125,-436.744341,24.704,-1517.5608630011,-1526.028469447,-1533.73239744,-1420.581857087
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_39506,C1CC2NC2COCO1,2.28569,1.85944,1.32094,1.6756,74.68,-0.2359,0.0688,0.3047,1031.9065,0.173967,-440.245429,-440.237641,-440.236697,-440.277596,30.667,-1850.382851475,-1863.2706313171,-1874.53253534,-1714.0634238241
gdb_78793,CC1C2C3N2C1(C)C3=O,2.10324,1.79309,1.65164,2.9521,75.36,-0.2427,-0.0108,0.2319,978.2446,0.146759,-401.921526,-401.913243,-401.912298,-401.954092,31.422,-1784.149276525,-1794.9499614331,-1805.025245937,-1661.707210409
gdb_122592,CCCNC1COC1=O,3.71188,0.77272,0.67335,4.3163,76.28,-0.2369,0.0069,0.2438,1695.7846,0.170616,-440.298447,-440.288835,-440.287891,-440.334128,33.905,-1883.6521236371,-1895.3953270631,-1906.657231086,-1749.5377626121
gdb_128089,CNC(C)C1=NOC=N1,3.94624,1.01784,0.87869,1.359,73.51,-0.2214,-0.0224,0.199,1337.8638,0.147877,-435.255779,-435.246888,-435.245944,-435.290233,31.783,-1696.3450797,-1706.762984118,-1716.838896131,-1574.471536738
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_133698,CC1CC(C1)C(F)(F)F,3.45159,0.9953,0.94545,2.1801,64.69,-0.308,0.0832,0.3912,1284.3946,0.143912,-533.462403,-533.453667,-533.452723,-533.496439,32.417,-1708.7848181161,-1719.3006139381,-1729.3765259511,-1587.3229210581
gdb_115419,CCC1COC(O1)C#N,2.90518,1.12295,0.93411,3.9798,71.96,-0.289,0.0148,0.3038,1295.2107,0.147414,-439.097655,-439.088652,-439.087707,-439.132571,31.806,-1757.995956423,-1768.3442073421,-1778.4194918461,-1636.772512785
gdb_90147,CC1CC23CC12CCC3,3.17348,1.39522,1.23788,0.4373,88.58,-0.2193,0.0827,0.3019,1147.5277,0.20813,-351.139919,-351.131827,-351.130883,-351.171878,33.515,-2205.7876338411,-2221.1521917061,-2234.193083744,-2050.1013959231
gdb_52641,CC#CC(C)C#CC=O,3.01642,0.62688,0.53357,4.1105,89.62,-0.2601,-0.0598,0.2003,2020.7234,0.131818,-384.645033,-384.634027,-384.633083,-384.684749,35.706,-1759.5942218461,-1767.7982745121,-1777.28119052,-1648.6324328851
gdb_74247,CC1=CC(C#C)N2CC12,3.2437,1.2898,1.07154,1.8835,83.73,-0.2231,0.0114,0.2345,1167.5982,0.14689,-364.758421,-364.750054,-364.749109,-364.791171,32.336,-1818.4752738431,-1829.2238755041,-1839.299160008,-1696.4046930551
gdb_90219,OC1CC23OC4C2CC134,3.1182,1.8136,1.61943,2.3054,71.99,-0.2206,0.0539,0.2745,882.7213,0.135836,-421.662507,-421.655785,-421.65484,-421.693186,28.2,-1633.8834613491,-1644.775135062,-1654.257423561,-1516.994849883
gdb_100162,CC#CC(O)(CO)C=O,2.46429,0.97161,0.86266,4.8472,74.96,-0.2467,-0.0355,0.2112,1429.6994,0.130963,-458.934099,-458.923199,-458.922255,-458.971727,36.862,-1667.6340329141,-1675.903346516,-1685.3862625241,-1554.849957817
gdb_111345,OCC1C2CC2C11CN1,2.18467,1.66773,1.1392,2.039,78.56,-0.2361,0.0582,0.2944,1127.2979,0.171709,-403.079393,-403.07098,-403.070035,-403.112254,32.901,-1882.869619914,-1895.3658341401,-1906.627110654,-1747.2417071811
gdb_96235,CC1CCOC=NC1C,2.26045,1.55844,1.14046,2.0567,82.93,-0.2406,0.0131,0.2538,1178.8401,0.195011,-404.361868,-404.352689,-404.351745,-404.395617,35.048,-2059.7826047751,-2073.575252595,-2086.023148628,-1911.3409582621
gdb_92667,OC1CN2CCOCC12,2.55934,1.73874,1.41144,1.9834,73.48,-0.2099,0.0709,0.2808,999.0181,0.173911,-440.252711,-440.245085,-440.244141,-440.284682,30.512,-1854.952372013,-1867.941808313,-1879.203712336,-1718.509952598
gdb_28930,Cc1cncn1C2CC2,2.86701,1.46645,1.03141,4.1173,81.28,-0.2104,0.0334,0.2437,1168.8044,0.16102,-382.097371,-382.089076,-382.088132,-382.130584,31.214,-1882.222658135,-1893.904365679,-1904.573273697,-1753.449026209
gdb_55491,NC(=O)CC#CC1CN1,4.74963,0.65891,0.6058,4.4407,79.42,-0.2276,0.0233,0.2509,1803.8061,0.134846,-417.981746,-417.971718,-417.970774,-418.020178,34.09,-1673.333697161,-1682.150198611,-1691.633114619,-1560.949972806
gdb_62596,CC1(O)C2C3C2C2C3C12,3.02862,1.71338,1.67989,1.3249,76.3,-0.2166,0.0729,0.2895,920.9469,0.159675,-385.843682,-385.836333,-385.835388,-385.874799,30.839,-1883.9056372731,-1896.1815958401,-1906.849876349,-1754.176936649
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_72899,CC12CC3OC3C1CO2,2.79654,1.77969,1.43156,2.8032,73.46,-0.2403,0.0825,0.3228,972.3107,0.159986,-423.006196,-422.998718,-422.997773,-423.037815,30.03,-1849.2087821361,-1861.403164533,-1872.071445042,-1719.5390673581
gdb_69270,CC12CN1C(=O)COC2,2.62081,1.64897,1.22061,3.7783,72.68,-0.2382,-0.0095,0.2287,1051.2176,0.147978,-439.085498,-439.077441,-439.076497,-439.118054,30.821,-1750.36732951,-1761.3092039431,-1771.385115956,-1627.662964632
gdb_16042,NC1C2COC12C#N,3.58547,1.79429,1.48201,3.6838,63.99,-0.2402,-0.0098,0.2304,854.507,0.108028,-378.674517,-378.667371,-378.666427,-378.705803,26.513,-1384.735405462,-1392.694102109,-1400.398657611,-1290.36558197
gdb_1214,C(CC(=O)N)C#N,8.73264,1.2013,1.06984,4.8662,54.79,-0.2672,0.0122,0.2794,1001.9371,0.10097,-340.691219,-340.683171,-340.682227,-340.725385,26.468,-1299.064111728,-1305.567615004,-1312.67980201,-1215.628632561
gdb_131605,OCC(O)C1=CC=NO1,4.18938,0.94344,0.9145,1.9284,67.5,-0.2611,-0.0261,0.235,1288.1805,0.124379,-475.005463,-474.997115,-474.996171,-475.039297,30.345,-1563.8114138461,-1572.792950163,-1581.682870166,-1455.02394357
gdb_15694,COC1CCOC1=O,3.03891,2.02505,1.42034,3.3479,60.99,-0.2484,0.001,0.2494,894.4915,0.130927,-420.908243,-420.90056,-420.899616,-420.940621,27.316,-1555.2572111581,-1564.65604096,-1573.546588472,-1448.305832216
gdb_63746,CC1(CC2(O1)CCC2)C,3.52483,1.12275,1.01349,1.3944,85.86,-0.2347,0.0763,0.311,1310.3889,0.204361,-388.28547,-388.276098,-388.275154,-388.319595,36.542,-2160.446343537,-2175.0070623731,-2188.047954411,-2005.8632664411
gdb_90621,CC1OC2C1C1NC21C,4.05777,1.22736,1.13419,2.8326,79.35,-0.2207,0.0703,0.291,1169.2701,0.170633,-403.080176,-403.071938,-403.070994,-403.112491,32.535,-1883.3609594611,-1895.966987762,-1907.228891785,-1747.390426814
gdb_50660,C1COC(=O)CN1C=O,2.8267,1.30311,0.95148,4.9553,67.44,-0.2569,-0.0025,0.2544,1177.4006,0.125309,-475.080233,-475.072191,-475.071247,-475.113888,28.777,-1610.7302617761,-1619.903815847,-1628.7937358501,-1501.830467389
gdb_124073,c1c(con1)C2COC2,4.99468,0.95145,0.90457,1.7368,69.66,-0.2574,-0.0209,0.2364,1267.0828,0.125711,-437.848126,-437.840653,-437.839709,-437.882008,26.731,-1601.7568830761,-1611.288117277,-1620.1780372801,-1493.255556904
gdb_50941,O=CNC(C=O)C1CO1,1.74078,1.66083,0.90345,1.2257,66.39,-0.2636,-0.0487,0.215,1227.4745,0.122398,-475.026466,-475.017513,-475.016569,-475.061201,31.021,-1576.9909853731,-1585.592878745,-1594.482798748,-1468.768900706
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_37709,C1C2OC3C4C(C3O2)N14,2.85811,2.33329,2.14824,1.0289,64.92,-0.2248,0.0738,0.2985,751.588,0.12858,-437.847677,-437.84236,-437.841415,-437.877049,23.381,-1601.4751315351,-1612.35927514,-1621.248567634,-1490.143739773
gdb_128813,COCc1cc([nH]n1)N,4.80526,0.82016,0.72111,2.3758,76.82,-0.2055,0.0364,0.2418,1564.4555,0.148428,-435.269562,-435.260207,-435.259263,-435.304578,33.264,-1704.994036247,-1715.120776489,-1725.196688502,-1583.4731533431
gdb_107549,OCC12CC1OC2C=O,2.3357,1.45577,1.11273,3.2612,68.8,-0.2502,-0.0303,0.2199,1118.3123,0.133798,-458.910986,-458.902282,-458.901338,-458.945034,31.445,-1653.1304173971,-1662.777740763,-1672.260656771,-1538.09986008
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_100015,CC(O)(CO)C1(O)CC1,2.53773,1.21971,1.14549,2.9404,73.69,-0.2487,0.056,0.3047,1204.0669,0.180071,-461.341054,-461.331095,-461.330151,-461.375133,38.773,-1922.3167181811,-1934.730728728,-1946.585628756,-1780.563690099
gdb_40466,C1CC1C12CC3C1CN23,3.61852,1.348,1.22405,1.6589,83.59,-0.2239,0.0883,0.3122,1099.3949,0.172071,-365.89989,-365.892448,-365.891504,-365.932154,30.015,-1906.9057246501,-1920.0118776241,-1931.273781647,-1771.1592127161
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_69384,CC12CC=C(C=O)C1O2,3.57116,1.17793,0.99384,4.128,76.6,-0.2526,-0.0639,0.1887,1202.4274,0.134646,-421.837084,-421.828923,-421.827979,-421.869812,30.662,-1743.4321000421,-1753.4207883041,-1762.9037043121,-1627.8292545171
gdb_90420,CC1CN2C(C)C(=O)C12,2.33573,1.57677,1.23898,1.6455,78.69,-0.2274,-0.0257,0.2016,1114.9465,0.170035,-403.125227,-403.116269,-403.115325,-403.159222,33.39,-1911.63086742,-1923.785089241,-1935.046993264,-1776.714549893
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_49955,O=CN1CC1(C#C)C#N,2.52101,1.32296,0.99977,2.7223,71.58,-0.2846,-0.0396,0.245,1141.4682,0.086593,-415.562637,-415.554041,-415.553096,-415.596258,30.314,-1411.024267508,-1417.18515087,-1424.295455349,-1322.363520898
gdb_85746,CC1NC(C#N)C2NC12,3.1846,1.26128,1.06628,5.6056,76.45,-0.2359,0.0315,0.2674,1161.6536,0.149418,-398.11429,-398.106142,-398.105198,-398.147032,31.171,-1744.235311562,-1755.120082676,-1765.195994689,-1621.5434968641
gdb_112359,CCC1CC(=O)NC1=N,3.00789,1.1785,0.91817,0.8463,78.57,-0.2554,-0.0062,0.2492,1288.592,0.160647,-419.277633,-419.268832,-419.267888,-419.312179,32.695,-1858.66283273,-1870.026393211,-1880.6953012291,-1730.4696466291
gdb_54601,[O-]C(=O)C12CCC1[NH2+]C2,2.66904,1.57674,1.20831,4.8536,71.11,-0.2474,0.0083,0.2557,1052.0293,0.149329,-439.080026,-439.072192,-439.071248,-439.112592,30.197,-1746.933600262,-1758.015409202,-1768.091321215,-1624.235510474
gdb_12747,CC12CC1OC2C#N,3.32344,1.8214,1.51619,4.5555,65.21,-0.2586,-0.0018,0.2568,871.4814,0.118196,-362.630383,-362.623018,-362.622073,-362.661955,27.263,-1505.6450946,-1514.3555470291,-1522.652471027,-1405.077364715
gdb_11739,OCC12CC1C(=O)C2,4.88928,1.33327,1.20318,3.1957,65.9,-0.2439,-0.012,0.2319,996.8107,0.129942,-383.725009,-383.717436,-383.716492,-383.757101,28.312,-1576.9520798151,-1586.420563116,-1595.311110628,-1470.077256971
gdb_16822,CC1OC(=N)C2OC12,3.66314,2.09018,1.52653,3.3614,62.71,-0.2641,0.0035,0.2676,828.5073,0.119512,-399.798334,-399.791535,-399.790591,-399.829252,25.849,-1474.360005896,-1483.42500091,-1491.722552417,-1373.125861453
gdb_50829,N=COC(=O)C1CCO1,4.66271,0.88029,0.80619,2.1466,68.78,-0.259,-0.0372,0.2218,1411.2874,0.123335,-475.023598,-475.014766,-475.013822,-475.059466,29.851,-1575.191289561,-1583.869111522,-1592.759031525,-1467.680172591
gdb_59637,CC(O)C1OCC(C)=C1,3.32904,1.01945,0.8309,1.1542,82.31,-0.2238,0.0227,0.2465,1441.5229,0.180662,-424.238328,-424.22845,-424.227506,-424.273148,36.347,-1994.5310814101,-2006.9965476951,-2018.851447723,-1853.499061169
gdb_36984,C1CC(C1)COC2CC2,4.86283,0.69276,0.66854,0.8839,87.18,-0.2424,0.0921,0.3345,1791.0051,0.205487,-388.254942,-388.245486,-388.244542,-388.290655,35.068,-2141.2897487851,-2155.7977568651,-2168.838648903,-1987.7031559811
gdb_87542,CC1OC11C2CN2C1=O,2.7994,1.49985,1.15777,4.6963,69.88,-0.2482,-0.0307,0.2175,1071.5249,0.122767,-437.838591,-437.830572,-437.829628,-437.871267,29.805,-1595.7735847611,-1604.9621990481,-1613.852119051,-1486.5154827351
gdb_87765,CC12CC3(CC3O)C1N2,3.72109,1.06487,1.0608,2.2225,80.38,-0.2383,0.0751,0.3134,1247.8501,0.170236,-403.088843,-403.080092,-403.079148,-403.121887,34.158,-1888.7995799641,-1901.0836961481,-1912.345600171,-1753.2865013781
gdb_109117,CN1C(=O)CC=C1CO,3.13074,1.21385,0.88926,4.1625,75.26,-0.2026,0.0075,0.2101,1267.3789,0.146636,-439.125461,-439.116097,-439.115153,-439.159907,33.39,-1775.444471677,-1785.566191847,-1795.64210386,-1653.926098809
gdb_36903,C(C1CO1)C1OC2CC12,5.09677,0.84084,0.81429,2.6646,75.2,-0.2402,0.0775,0.3177,1441.4371,0.158778,-422.952819,-422.944656,-422.943712,-422.986581,30.719,-1815.714234243,-1827.478772975,-1838.147680993,-1687.389271252
gdb_91303,CC1OC2CC(C#N)C12,2.53046,1.59139,1.16731,3.6347,75.34,-0.255,0.0211,0.2762,1073.9956,0.148124,-401.931408,-401.923293,-401.922349,-401.964388,30.677,-1790.350320463,-1801.256426883,-1811.332338896,-1668.168043073
gdb_18481,COC1C2OC(C)C12,3.26184,1.82713,1.57761,1.3394,67.93,-0.2271,0.0771,0.3042,906.0737,0.152531,-384.881746,-384.873676,-384.872732,-384.914231,29.715,-1674.9633380341,-1685.89705485,-1695.973594372,-1554.964164455
gdb_81105,OC1C2CC1(C=O)C=C2,2.46977,1.6642,1.23473,3.2903,73.79,-0.2422,-0.0306,0.2116,1027.355,0.135405,-421.793732,-421.785924,-421.78498,-421.826125,30.397,-1716.228329874,-1726.4385288131,-1735.921444821,-1600.415268834
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_96771,CN=C1N2C3CC1(O)C23,2.83239,1.59169,1.21547,1.121,75.34,-0.2425,0.02,0.2625,1052.1532,0.135575,-417.938275,-417.930305,-417.929361,-417.970639,30.579,-1646.055253422,-1656.163168394,-1665.646084402,-1529.863804455
gdb_61119,OC(CC#N)(C=O)C#C,2.55268,1.23468,1.06056,5.7917,68.86,-0.2746,-0.0583,0.2163,1145.6833,0.096166,-436.658574,-436.648831,-436.647887,-436.693591,33.758,-1483.153917022,-1489.483600305,-1497.1875282981,-1388.735775337
gdb_42460,C(C#N)C(=O)OCC#N,7.50571,0.6547,0.60669,1.4044,64.68,-0.3201,-0.0335,0.2867,1662.8898,0.087279,-452.789803,-452.780693,-452.779749,-452.826153,29.768,-1416.8971242391,-1422.734840466,-1429.845772454,-1329.692826018
gdb_10208,CCCC(CO)C=O,3.14407,1.08389,0.85582,3.8358,72.38,-0.2429,-0.0151,0.2278,1372.6583,0.174115,-386.150008,-386.139885,-386.13894,-386.185776,34.81,-1842.9575374781,-1854.3800838051,-1865.641987828,-1711.647514174
gdb_119867,C1CC(=O)C(=C1)CCO,3.25753,0.96519,0.79747,2.9319,79.41,-0.24,-0.0429,0.1971,1443.9983,0.159157,-423.066592,-423.057389,-423.056444,-423.101578,33.102,-1887.1078157001,-1898.2197450721,-1908.888025581,-1759.5509237251
gdb_28735,c1c(oc(n1)CC=O)N,3.81401,0.97396,0.82401,3.2071,71.0,-0.2074,-0.0301,0.1772,1339.0401,0.11215,-453.983478,-453.974946,-453.974001,-454.018135,29.988,-1538.0873099,-1546.064831817,-1554.361128306,-1436.44967717
gdb_63773,CC1(C)CN2C(C=O)C12,2.80724,1.42472,1.19669,2.251,80.27,-0.2406,-0.0381,0.2025,1118.7751,0.169317,-403.109987,-403.10093,-403.099985,-403.143485,34.193,-1902.06763026,-1914.1597286901,-1925.421005204,-1766.83944076
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_23533,ON=C1C2CC2C1C#N,2.06197,1.79771,1.08614,4.0717,73.75,-0.2527,-0.0108,0.2419,1080.2837,0.112372,-416.743748,-416.735791,-416.734847,-416.776482,29.699,-1524.330430093,-1532.6693971941,-1540.966321192,-1421.742121228
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_80144,CC12COC=NC1C2O,2.37304,1.71024,1.52105,2.7104,71.96,-0.2339,0.0084,0.2422,979.6002,0.148383,-439.075797,-439.067695,-439.066751,-439.107904,31.486,-1744.2798647011,-1755.193501229,-1765.269413242,-1621.293748282
gdb_52117,O=CNCC12CC1OC2,3.40497,1.12891,0.94956,4.5187,72.34,-0.2323,0.0229,0.2552,1232.9633,0.147508,-439.059751,-439.051144,-439.0502,-439.094125,31.35,-1734.2108552871,-1744.80759977,-1754.883511783,-1612.647301771
gdb_22068,CC1(C)CC(=NO)C1O,2.55798,1.17692,1.00116,1.367,79.48,-0.2454,0.0005,0.2459,1279.0999,0.167782,-440.237072,-440.226968,-440.226023,-440.271647,37.697,-1845.1387587621,-1856.5732277601,-1867.834504274,-1710.330372783
gdb_22943,ON=C1CCC1CC#C,2.27627,1.20358,0.82675,1.1993,81.7,-0.2424,0.0042,0.2466,1370.9584,0.14514,-401.861256,-401.851824,-401.85088,-401.896252,34.56,-1746.329309095,-1756.4089861621,-1766.484898175,-1625.412089849
gdb_63102,CC1(O)C2OCC(=O)C12,2.69382,1.42196,1.23796,2.8692,68.91,-0.2412,-0.0262,0.215,1060.7145,0.133868,-458.959514,-458.950971,-458.950026,-458.99255,32.052,-1683.5821741491,-1693.330526464,-1702.812814963,-1567.916577724
gdb_505,CC#CC#CC,80.09637,1.11623,1.11623,0.0009,71.63,-0.2265,0.0026,0.2291,1041.5974,0.094213,-232.0639,-232.056277,-232.055333,-232.096384,24.215,-1243.49065967,-1249.373556545,-1255.893375055,-1168.99906628
gdb_50533,O=CC1COC1C1CN1,2.5937,1.30635,1.00775,2.538,72.14,-0.2514,-0.0358,0.2157,1194.0116,0.147487,-439.036809,-439.028228,-439.027284,-439.071222,30.625,-1719.8145438091,-1730.427603526,-1740.503515539,-1598.275463144
gdb_31684,c1c(nc(o1)CO)C=O,3.27592,1.09891,0.82742,4.4921,67.11,-0.2637,-0.0626,0.2011,1289.0,0.100253,-473.855315,-473.847037,-473.846093,-473.88938,28.435,-1469.9348124281,-1477.183168887,-1484.88709688,-1374.663258503
gdb_21332,c1c(nn[nH]1)CC#N,6.53595,1.32976,1.11249,2.256,59.08,-0.2732,-0.0176,0.2556,961.1075,0.085913,-373.715897,-373.709224,-373.70828,-373.747982,23.291,-1250.169237957,-1256.647013364,-1263.165576856,-1169.311565762
gdb_131924,c1ncnc(n1)N(=O)=O,4.34171,1.32687,1.07725,3.5693,59.75,-0.3027,-0.1086,0.1941,1008.8643,0.0673,-484.814321,-484.807661,-484.806717,-484.846708,22.965,-1135.074047213,-1140.670799984,-1146.595739962,-1058.137678759
gdb_32426,CCc1coc(c1C)N,2.85111,1.20919,0.91978,0.4905,82.69,-0.2002,0.0313,0.2315,1323.5593,0.170297,-403.188902,-403.178951,-403.178007,-403.224184,35.874,-1951.5875029951,-1963.118608379,-1974.380512402,-1817.478789551
gdb_70749,CC12CN1CCCOC2,2.38214,1.64941,1.22619,1.4112,82.31,-0.2237,0.0845,0.3082,1119.2735,0.195902,-404.326715,-404.318409,-404.317464,-404.358936,33.564,-2037.723780898,-2052.064244075,-2064.511512599,-1888.3233006331
gdb_106363,CC1=CC2(CO)CC1O2,3.28558,1.2381,1.08896,2.4193,76.6,-0.2288,0.007,0.2359,1183.802,0.158502,-422.981652,-422.973124,-422.972179,-423.014774,32.769,-1833.8072012401,-1845.342699187,-1856.010979696,-1705.080632489
gdb_8441,CC12NC1CC2(C)C,2.65641,2.05445,1.75396,1.68,78.38,-0.2194,0.0799,0.2993,914.8985,0.187941,-329.098161,-329.089645,-329.088701,-329.130067,33.654,-1934.827992623,-1948.1481261661,-1960.003653703,-1794.6129891
gdb_106153,COC12C3NC1CC23O,2.45217,1.63876,1.27551,1.6151,72.03,-0.2072,0.073,0.2802,1052.6429,0.147128,-438.988665,-438.980367,-438.979423,-439.02146,31.698,-1689.6037505131,-1700.3943952771,-1710.47030729,-1567.049360286
gdb_68261,CC12CC(C1)C2(O)C#N,2.38338,1.50701,1.46243,3.1931,76.81,-0.2855,0.0184,0.3038,1029.2094,0.147,-401.916651,-401.908177,-401.907233,-401.949207,32.825,-1781.0901701501,-1791.7710008391,-1801.846912852,-1658.6418289441
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_85057,CC1OC(=N)C(C)C1C,2.1977,1.54199,1.14721,3.2091,82.67,-0.25,0.0331,0.2831,1188.1357,0.194482,-404.38626,-404.376778,-404.375834,-404.420109,36.256,-2075.088804303,-2088.691316896,-2101.139212929,-1926.70990869
gdb_106988,CCC12CN1C(C)C2=O,2.96468,1.2737,1.0157,1.8356,80.27,-0.2362,-0.0195,0.2167,1249.3853,0.169503,-403.134332,-403.124946,-403.124001,-403.168636,34.534,-1917.344336865,-1929.2299848341,-1940.491261348,-1782.621919619
gdb_13902,CC1C(C)C1C(C)=O,2.87648,1.53467,1.42663,2.4926,76.75,-0.2366,-0.0091,0.2276,1039.7871,0.175112,-349.024894,-349.015548,-349.014604,-349.058674,34.046,-1901.1232292151,-1913.0339775441,-1924.296509076,-1768.8217416911
gdb_132008,Cc1c(c(=O)cco1)F,2.34792,1.83915,1.03798,4.7466,68.47,-0.2434,-0.0423,0.2011,1059.9966,0.10006,-481.834496,-481.826767,-481.825823,-481.866927,28.402,-1508.9150439991,-1516.5085304081,-1524.2124584011,-1413.013471038
gdb_91212,CC1CC2OC(=O)C12C,2.0339,1.62412,1.57509,4.1005,74.54,-0.2649,0.012,0.2769,1036.5981,0.1585,-423.051107,-423.042414,-423.04147,-423.084285,32.614,-1877.3908388351,-1888.822797797,-1899.4917058151,-1748.6994105881
gdb_67725,CC12C=CC(C=C1)C2=O,2.34679,1.9475,1.73737,2.3613,77.1,-0.2453,-0.0044,0.2409,907.3266,0.136318,-384.709605,-384.702208,-384.701264,-384.741007,29.747,-1800.1137329941,-1810.5824656411,-1820.065381649,-1683.9348342071
gdb_89101,OC1CC1COCC#C,5.29681,0.61745,0.58611,1.5002,79.4,-0.25,0.0363,0.2863,1868.8968,0.155966,-422.950501,-422.940421,-422.939476,-422.986824,35.895,-1814.259668381,-1824.82127236,-1835.489552869,-1687.541755939
gdb_47519,O=C1CCCC2CC1C2,2.41683,1.71335,1.24829,3.14,81.36,-0.2303,-0.0074,0.2229,1075.0313,0.185673,-387.114826,-387.107188,-387.106244,-387.146794,31.057,-2053.708317655,-2067.5800316091,-2079.434931637,-1911.1426654181
gdb_62683,CC1(C)C2N3CC3C12O,2.42814,1.70458,1.29812,2.7522,78.82,-0.2167,0.066,0.2827,1062.3966,0.169135,-403.045303,-403.036447,-403.035503,-403.077918,35.067,-1861.477838104,-1873.6960658431,-1884.957969866,-1725.695558157
gdb_72295,CC12CC=C3C4C1N4C23,2.73279,2.36817,1.60132,2.1089,80.08,-0.2066,-0.0461,0.1605,869.3515,0.148112,-364.680069,-364.673339,-364.672394,-364.710511,28.519,-1769.3086886751,-1781.0845225691,-1791.159807073,-1645.7898171151
gdb_52283,O=CCCC1OCC1=O,4.31491,0.70427,0.63704,2.454,71.27,-0.253,-0.0436,0.2094,1671.8101,0.132878,-458.964154,-458.954934,-458.95399,-458.999995,31.522,-1686.4938159091,-1695.817344631,-1705.300260639,-1572.5883822291
gdb_106489,OCC12CN(C1)CC2=O,2.73069,1.61515,1.25101,2.0028,70.94,-0.2274,-0.0254,0.202,1028.2865,0.149299,-439.059303,-439.051686,-439.050742,-439.09139,29.956,-1733.929731255,-1745.147709648,-1755.223621661,-1610.931064656
gdb_77656,CC12OCC1(C=O)C2O,2.1047,1.57844,1.23825,3.7229,71.04,-0.2371,-0.0248,0.2123,1078.7774,0.133336,-458.926409,-458.917516,-458.916572,-458.959757,32.736,-1662.8084887041,-1672.337212869,-1681.820128877,-1547.3386750871
gdb_941,c1cc(cnc1)N,5.80863,2.66674,1.83068,3.1429,63.26,-0.2124,-0.0137,0.1987,656.1003,0.105287,-303.556664,-303.55101,-303.550066,-303.585747,22.057,-1351.305490996,-1359.311878327,-1366.424065333,-1264.936407254
gdb_128742,COC1CN2N=CC=C12,3.86186,1.2516,0.99818,2.9558,75.98,-0.2418,0.0227,0.2645,1172.1836,0.137707,-417.974915,-417.967097,-417.966152,-418.007906,28.48,-1669.047183182,-1679.250479522,-1688.732768021,-1553.249182358
gdb_98443,CC1(COC1)C(=O)NC,2.85992,1.0714,1.05305,3.7545,75.85,-0.2486,0.0255,0.2741,1287.5079,0.169572,-440.295315,-440.285133,-440.284189,-440.331832,35.395,-1881.6867654491,-1893.072288745,-1904.334192768,-1748.097001948
gdb_30000,Cn1ccc2c1[nH]cn2,3.3579,1.7045,1.13876,5.2482,77.55,-0.186,0.0348,0.2208,1021.2175,0.127235,-396.967029,-396.959316,-396.958372,-397.000611,28.505,-1652.1703286271,-1661.5509606681,-1670.440880671,-1543.376583261
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_33210,COCCc1[nH]ccn1,5.97615,0.69905,0.64831,2.7054,79.11,-0.2172,0.0349,0.2521,1724.1895,0.160307,-419.237378,-419.228232,-419.227288,-419.273326,32.195,-1833.402457935,-1844.549527811,-1855.218435829,-1706.0890394521
gdb_98491,CCC(=O)C1(CO1)C#N,2.83764,1.19317,0.92443,4.9966,70.34,-0.2747,-0.05,0.2247,1261.2209,0.121185,-437.88759,-437.878221,-437.877277,-437.922647,32.62,-1626.5208982521,-1634.862375389,-1643.752295392,-1518.756895155
gdb_80075,CN1C2C=CC3OC3C12,2.53108,1.8972,1.56323,1.8243,76.34,-0.2221,-0.0119,0.2103,932.7852,0.149063,-401.900781,-401.893442,-401.892498,-401.932227,29.353,-1771.13160232,-1782.5246557241,-1792.600567737,-1647.986726124
gdb_114756,OCC1CC2OC2C1O,2.29441,1.53383,1.15077,1.7847,70.1,-0.25,0.0576,0.3076,1112.8321,0.159409,-460.140331,-460.131697,-460.130753,-460.173527,32.83,-1796.7038490881,-1808.172203572,-1818.84111159,-1667.767692331
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_91839,CC1CN2CC2(C1)C#N,3.55973,1.17005,1.06182,5.1204,79.81,-0.2542,0.0188,0.2731,1191.6865,0.160735,-382.071066,-382.062768,-382.061823,-382.103828,31.848,-1865.71603389,-1877.3958589071,-1888.064139416,-1736.6593954051
gdb_3718,CCc1cnoc1,6.94839,1.82223,1.58521,3.2791,58.51,-0.2544,-0.0084,0.246,781.6857,0.11437,-324.576188,-324.569714,-324.56877,-324.607192,23.027,-1375.485295293,-1383.865677988,-1391.570860999,-1283.688258701
gdb_28653,c1c(cnc(n1)C#N)N,5.98027,1.04478,0.88984,8.4438,78.57,-0.2463,-0.0577,0.1886,1199.6626,0.091699,-411.850386,-411.843076,-411.842132,-411.882145,27.414,-1430.71424491,-1437.681477337,-1444.792409325,-1340.524886376
gdb_69219,CC12NC1C(=O)CC2=O,2.60993,1.60031,1.17434,3.1363,70.11,-0.248,-0.0338,0.2142,1046.1415,0.123497,-437.91031,-437.90229,-437.901346,-437.942865,30.307,-1640.777902732,-1649.96588951,-1658.855809513,-1531.443872117
gdb_119855,OCCC1=CCN2CC12,4.13063,0.86318,0.78679,0.941,81.33,-0.2155,0.0156,0.2312,1487.4547,0.171621,-403.12139,-403.112648,-403.111704,-403.155535,32.691,-1909.2231153871,-1921.5128791521,-1932.774783175,-1774.4009242101
gdb_121073,OCCC1CCC(=O)C1,3.97426,0.74507,0.65182,2.3421,79.17,-0.2361,-0.0135,0.2226,1693.3944,0.182074,-424.259763,-424.250262,-424.249318,-424.29488,34.869,-2007.9817368251,-2020.6837740031,-2032.538674031,-1867.136086757
gdb_32182,CCc1cncn1C=O,2.07101,1.64119,0.97951,3.6023,76.88,-0.2392,-0.0517,0.1875,1191.8447,0.137079,-418.068774,-418.060444,-418.0595,-418.102055,30.204,-1727.9445504131,-1737.8265621451,-1747.3094781531,-1612.328527199
gdb_58322,CC(O)C(O)CCC#N,3.55391,0.70984,0.61877,4.6796,76.43,-0.2677,0.0397,0.3074,1766.5252,0.168304,-440.302026,-440.2913,-440.290356,-440.338409,38.194,-1885.8979783481,-1896.942136748,-1908.204040771,-1752.224128641
gdb_111066,COC1C2CC1(CO)N2,3.26943,1.0907,0.9606,3.2157,76.47,-0.2446,0.0758,0.3204,1296.8808,0.170628,-440.197648,-440.188599,-440.187655,-440.23189,33.499,-1820.3998439461,-1832.4963349391,-1843.758238962,-1685.3824974701
gdb_109184,CN=C1CN=C(N1)CN,4.33594,0.91036,0.76605,2.2969,80.57,-0.225,-0.0002,0.2247,1488.7833,0.159782,-415.407204,-415.397339,-415.396395,-415.442822,34.442,-1779.09469153,-1789.789954926,-1800.458862944,-1651.214004911
gdb_84768,CC1C=CCC1(O)C#N,2.31394,1.54534,1.22647,3.2793,77.11,-0.258,0.0072,0.2652,1088.5456,0.146986,-401.972815,-401.964002,-401.963058,-402.005979,33.432,-1816.3335856261,-1826.8016907641,-1836.877602777,-1694.2667698921
gdb_47693,N=C1NC(=O)COCO1,2.39261,1.70224,1.03927,3.2158,65.62,-0.2591,-0.0196,0.2395,1078.7138,0.114631,-491.116628,-491.108941,-491.107997,-491.149687,28.055,-1484.964280487,-1493.47142,-1501.768343998,-1382.067864703
gdb_95427,CC1CCN=C(N1)C=O,2.81913,1.26477,0.97124,3.0767,79.48,-0.2281,-0.0563,0.1718,1241.356,0.160437,-419.244682,-419.236016,-419.235072,-419.278237,32.464,-1837.9857836711,-1849.4340578671,-1860.102965885,-1709.170736151
gdb_33936,C#CC12CC1OC1CC21,3.28978,1.42756,1.24486,0.793,78.2,-0.2334,0.0446,0.2781,1039.4321,0.13565,-384.61836,-384.610913,-384.609968,-384.649907,30.362,-1742.856674289,-1753.2940314861,-1762.776319985,-1626.768764307
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_35067,N#CC1C2OCCOC12,2.51702,1.55255,1.51869,4.3686,68.83,-0.2492,0.025,0.2742,964.2999,0.125783,-437.865438,-437.857979,-437.857035,-437.897589,28.178,-1612.620318884,-1622.160338211,-1631.050258214,-1503.032774633
gdb_24593,c1cc(oc1)N2CCC2,4.95279,1.10285,0.93262,1.7198,80.96,-0.1758,0.0395,0.2153,1248.3895,0.149489,-401.95192,-401.944179,-401.943234,-401.984935,29.135,-1803.221785071,-1814.3625798571,-1824.437864361,-1681.061470496
gdb_115788,CC12CC1C(CO)CC2,3.68781,1.01111,0.90322,1.1582,85.51,-0.2537,0.0804,0.3342,1387.0183,0.206518,-388.296207,-388.286932,-388.285988,-388.329867,36.127,-2167.18390767,-2181.8054948791,-2194.846386917,-2012.3090388891
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_825,ON=C1CN2CC12,7.87938,1.89649,1.68418,0.9303,58.41,-0.2324,0.002,0.2344,719.4536,0.101956,-340.537496,-340.531385,-340.530441,-340.567299,22.984,-1202.601545721,-1210.32053393,-1217.432720936,-1116.428244787
gdb_22985,CC(=NO)C1COC1=O,2.95102,1.14149,0.91603,3.5178,68.38,-0.2524,-0.0101,0.2422,1247.0783,0.122598,-475.007663,-474.998685,-474.997741,-475.042348,31.648,-1565.191933646,-1573.778139293,-1582.668059296,-1456.9384735291
gdb_71630,CC12OC3C1CCCC23,2.70701,1.52848,1.50438,2.0998,81.36,-0.2246,0.0748,0.2993,1036.885,0.18433,-387.052722,-387.045044,-387.0441,-387.084414,31.405,-2014.7374987191,-2028.584112313,-2040.439012341,-1871.998653998
gdb_108688,CCC1=C(CCC1)C=O,1.98126,1.36974,0.87635,3.8264,89.16,-0.2406,-0.0488,0.1918,1375.9707,0.182482,-387.13336,-387.123928,-387.122984,-387.168188,34.391,-2065.338569461,-2078.0845322691,-2089.939432297,-1924.5675929641
gdb_80930,CC1N2CC1(C)C21CC1,2.58635,1.46312,1.26859,1.8246,87.48,-0.2248,0.0881,0.3128,1146.9682,0.193399,-367.125125,-367.116188,-367.115244,-367.158007,35.382,-2047.900094351,-2061.8452268581,-2074.293122891,-1899.170421207
gdb_71143,CC12CC3C1N3C(=O)N2,3.013,1.74783,1.39642,5.1181,71.34,-0.2447,0.0217,0.2665,951.4666,0.137558,-418.008142,-418.001065,-418.000121,-418.039273,28.713,-1689.8974247251,-1700.5657052341,-1710.048621242,-1572.932257161
gdb_119963,CC1C(CO)C1CCO,2.89085,0.76677,0.716,0.8313,82.7,-0.254,0.0733,0.3273,1688.415,0.203848,-425.399459,-425.388299,-425.387355,-425.436589,39.56,-2095.2996141751,-2108.7377194101,-2121.7786114481,-1942.3461779521
gdb_43867,O=C1CC2(CC2C#N)N1,3.81234,1.03421,0.90855,4.465,72.32,-0.2631,0.0161,0.2792,1236.0267,0.112256,-416.825095,-416.816988,-416.816044,-416.858313,29.928,-1575.376404716,-1583.6212454671,-1591.918169465,-1473.091810207
gdb_130685,c1c2c(oc(=O)[nH]2)on1,5.48009,1.3553,1.08658,3.9594,58.22,-0.2344,-0.0251,0.2093,971.7862,0.06757,-488.689115,-488.682784,-488.68184,-488.720021,23.602,-1217.3812651981,-1223.1850959391,-1229.1100359171,-1139.875746081
gdb_35420,N#CC1CC2C=CCN12,2.59314,1.73443,1.39968,3.1475,76.39,-0.236,0.0068,0.2428,970.2664,0.138424,-380.864965,-380.857697,-380.856753,-380.896951,28.097,-1736.728421395,-1747.277475194,-1756.760391202,-1620.555797698
gdb_1425,CN(CC=O)C=O,6.84248,1.35075,1.22109,1.2395,56.52,-0.2525,-0.0456,0.2069,929.0995,0.111234,-361.739999,-361.732075,-361.731131,-361.772962,26.121,-1341.602319329,-1349.072186465,-1356.777369476,-1250.778549196
gdb_56010,NC(=O)CC1OCC=C1,4.14816,0.99167,0.83763,4.3825,74.45,-0.2325,0.0037,0.2362,1340.3694,0.148144,-439.124816,-439.116156,-439.115212,-439.15919,31.877,-1775.039728372,-1785.603214878,-1795.679126891,-1653.4761748561
gdb_133073,CNc1ccnc(c1)F,3.83771,1.08457,0.85064,5.2394,76.34,-0.2211,-0.0062,0.2149,1283.0635,0.125421,-442.098357,-442.090289,-442.089345,-442.131276,29.875,-1649.948319258,-1659.106185604,-1667.996105607,-1540.877842423
gdb_43353,O=C1C=CC2CNC=C12,3.17291,1.6114,1.11448,4.9268,80.43,-0.2062,-0.0473,0.1589,1036.6354,0.127549,-400.777059,-400.770193,-400.769248,-400.8083,27.142,-1693.8375537361,-1703.7503134091,-1712.639605903,-1583.934999967
gdb_58687,CC(C)C1(CC1)CC=O,2.54266,1.03492,0.96818,2.6314,85.84,-0.2506,-0.0253,0.2253,1390.3434,0.203088,-388.29299,-388.282488,-388.281544,-388.329092,38.578,-2165.165211217,-2179.0168448831,-2192.057736921,-2011.8227194141
gdb_48869,O=CC12CN3C(C13)C2=O,2.75135,1.71889,1.26883,2.948,66.79,-0.2538,-0.0521,0.2017,954.9577,0.10011,-436.631775,-436.624583,-436.623639,-436.663877,26.64,-1466.337303331,-1474.267762073,-1481.971690066,-1370.089972911
gdb_30060,CN1C=CN=C1C1CN1,3.04573,1.37915,1.02408,3.9664,79.84,-0.2083,0.0223,0.2306,1169.7218,0.15022,-398.140275,-398.131946,-398.131002,-398.174309,30.156,-1760.541132927,-1771.3123249121,-1781.388236925,-1638.660059857
gdb_363,CNC(=O)NC,9.81743,2.15461,1.81196,3.5856,51.35,-0.2383,0.067,0.3052,689.1369,0.119461,-303.787203,-303.779425,-303.778481,-303.819322,25.314,-1262.800366618,-1270.361222559,-1278.067033079,-1173.836533161
gdb_129648,C(#N)c1c(c([nH]n1)N)N,3.34391,1.30601,0.94515,6.2026,72.01,-0.2237,-0.0224,0.2013,1145.9637,0.103679,-429.073256,-429.064868,-429.063924,-429.106218,30.518,-1421.620384482,-1428.799087442,-1436.503015435,-1325.19233147
gdb_83233,CC1C2OCC(C)(C)C12,2.39965,1.50847,1.30223,1.4168,84.44,-0.2239,0.0776,0.3016,1142.1854,0.20544,-388.284373,-388.274981,-388.274037,-388.31785,36.529,-2159.7579661641,-2174.3061348201,-2187.347026858,-2004.768263236
gdb_92766,CC1CN=C(N1)C1CO1,3.37174,1.13701,0.98829,2.3755,76.97,-0.2131,0.0204,0.2334,1255.8158,0.160087,-419.200703,-419.192134,-419.19119,-419.234389,31.92,-1810.38856536,-1821.897707929,-1832.566615947,-1681.6557215191
gdb_36751,C#CCN=COCC#C,2.70859,0.84941,0.71231,2.5717,78.83,-0.2554,0.0136,0.269,1570.5925,0.120148,-400.660122,-400.650214,-400.64927,-400.696382,34.588,-1620.4585338031,-1628.462411098,-1637.352331101,-1513.7054477051
gdb_91138,OC1CC2C3OCC3C12,2.67223,1.70317,1.47169,1.2467,73.15,-0.2411,0.0597,0.3009,970.0412,0.160578,-422.95809,-422.950519,-422.949575,-422.990636,29.797,-1819.0218341821,-1831.157858242,-1841.82676626,-1689.9338202471
gdb_36445,C#CCC1CCC11CO1,3.41699,1.00215,0.84704,1.5508,81.36,-0.2557,0.0515,0.3072,1371.3816,0.157538,-385.824412,-385.81551,-385.814566,-385.858428,33.563,-1871.8135388431,-1883.1149759331,-1893.783883951,-1743.9039868101
gdb_20547,CC(C)c1n[nH]nn1,4.51425,1.41139,1.40447,1.924,65.54,-0.2853,-0.0238,0.2615,959.1189,0.131839,-376.100937,-376.093268,-376.092324,-376.133632,27.416,-1491.100063489,-1500.5070509081,-1509.39759842,-1383.88324824
gdb_130701,C#CCc1[nH]c(=O)[nH]n1,3.82091,1.06204,0.86193,3.0212,68.62,-0.2249,0.0097,0.2346,1258.3134,0.101402,-432.878276,-432.870112,-432.869168,-432.911783,29.773,-1460.143789501,-1467.4636819861,-1475.167609979,-1364.41791906
gdb_113643,CCC1CN1C(=N)C=O,3.05145,1.04898,0.84204,3.267,79.93,-0.2473,-0.0734,0.1739,1385.4656,0.157938,-419.192115,-419.182668,-419.181724,-419.226812,34.023,-1804.999518068,-1815.957707735,-1826.626615753,-1676.901085826
gdb_64398,CC1(CCCN1C=O)C,2.16863,1.49832,1.1224,4.2701,82.91,-0.2339,0.0329,0.2668,1200.3503,0.194543,-404.400302,-404.390929,-404.389985,-404.434208,35.687,-2083.9002856811,-2097.5711967551,-2110.019092788,-1935.5571580811
gdb_102945,COC(CNC=O)C#C,2.68296,0.90214,0.71893,3.6674,76.85,-0.2525,0.02,0.2725,1551.5559,0.144981,-439.061863,-439.051603,-439.050659,-439.098322,35.533,-1735.5361542951,-1745.0956264011,-1755.171538414,-1615.280957044
gdb_60899,CC(C=O)C12CCC1N2,2.57055,1.21868,1.05938,3.158,79.35,-0.2461,-0.0231,0.223,1236.5523,0.169906,-403.117929,-403.108765,-403.107821,-403.152962,33.565,-1907.0513067381,-1919.076261705,-1930.338165728,-1772.786343553
gdb_68854,CC12CC1(O)CC1NC21,2.41565,1.79487,1.38892,2.4098,78.3,-0.2374,0.0806,0.318,1018.0319,0.171677,-403.12274,-403.114527,-403.113582,-403.154764,33.24,-1910.0702525371,-1922.691968563,-1933.953245077,-1773.917114771
gdb_36775,N#CCCCC1CCO1,5.74579,0.58269,0.55239,5.5788,80.59,-0.254,0.037,0.291,1959.3642,0.170843,-403.150887,-403.141349,-403.140405,-403.186952,33.335,-1927.73274836,-1939.5230149611,-1950.784918984,-1794.1153744631
gdb_5531,CCc1c(nco1)O,3.31831,1.81698,1.26003,0.505,63.85,-0.211,0.0054,0.2163,949.8829,0.119366,-399.839536,-399.831933,-399.830989,-399.871935,27.43,-1500.2146317141,-1508.775109492,-1517.072660999,-1399.9098281001
gdb_44250,N=C1OCC2C1NC2=O,3.2666,1.48834,1.21004,2.1387,66.69,-0.2608,0.0005,0.2613,1000.1392,0.115062,-453.979529,-453.972365,-453.971421,-454.011593,26.961,-1535.6092768591,-1544.445231088,-1552.742155086,-1432.3445132921
gdb_2741,O=C1NCC1C#N,4.67396,2.30999,1.68766,5.5643,52.43,-0.2768,0.0011,0.2778,689.3581,0.079407,-339.464817,-339.458528,-339.457584,-339.495329,21.765,-1157.337439024,-1163.167625143,-1169.093820139,-1084.980003743
gdb_125475,Cc1[nH]c2c[nH]nc2n1,5.33411,1.30035,1.05234,5.1602,75.2,-0.213,0.001,0.214,1083.2755,0.116057,-413.024045,-413.016746,-413.015802,-413.05575,27.762,-1539.344210427,-1548.095450941,-1556.392374939,-1435.750004635
gdb_78600,CC1C2C3C(C)C2(O)C13,3.01317,1.36202,1.12295,1.2903,83.16,-0.2498,0.0783,0.3281,1183.4952,0.181492,-387.023895,-387.015185,-387.014241,-387.056547,34.459,-1996.648296776,-2009.8473210821,-2021.70222111,-1854.5118606951
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_133196,CC1=NNC(=N)N=C1F,3.1417,1.45325,0.99977,2.7401,70.41,-0.2288,-0.0735,0.1553,1098.167,0.101539,-474.173509,-474.165829,-474.164885,-474.205992,28.382,-1399.898532938,-1407.52151227,-1415.225440263,-1303.309210113
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_54639,NC(=O)C1=CC2OC2C1,4.05645,1.13115,0.95331,2.6321,71.22,-0.252,-0.0445,0.2074,1191.4879,0.125005,-437.907256,-437.899467,-437.898523,-437.939947,29.769,-1638.8614902461,-1648.194431603,-1657.084351606,-1529.6128008551
gdb_57088,OC(C#C)C1OCC=C1,3.60509,1.1148,1.04299,2.0965,75.65,-0.2427,0.0073,0.25,1191.9884,0.134418,-421.782522,-421.773806,-421.772861,-421.816361,32.289,-1709.193953984,-1718.8343747511,-1728.31666325,-1594.288270958
gdb_82569,CC1C2N1CC21CCO1,4.09788,1.09471,1.02159,2.8123,79.44,-0.2274,0.0763,0.3037,1254.665,0.170747,-403.086687,-403.078327,-403.077383,-403.119866,31.941,-1887.44667056,-1899.9761427631,-1911.238046786,-1752.018305689
gdb_36456,N#CCC1OCC11CC1,3.60663,1.00675,0.86885,5.6367,76.83,-0.2613,0.0319,0.2933,1332.9611,0.147215,-401.926555,-401.917941,-401.916997,-401.960622,31.483,-1787.305019286,-1797.897998715,-1807.973910728,-1665.804844179
gdb_87459,CC1OC11C2CC1(C)O2,2.98492,1.333,1.20259,3.1788,76.42,-0.2374,0.0829,0.3203,1136.3016,0.156555,-422.942004,-422.933317,-422.932373,-422.974995,33.199,-1808.9277244081,-1820.363448424,-1831.032356442,-1680.118951978
gdb_101587,CCC(O)CC(=O)NC,3.37534,0.78226,0.67197,3.5505,80.63,-0.2339,0.0385,0.2724,1738.0991,0.192463,-441.527374,-441.51628,-441.515336,-441.564441,39.094,-2026.9632565661,-2039.553597142,-2052.001493175,-1880.347661243
gdb_113262,CC1(CC=O)OC1CO,4.62215,0.7491,0.70791,1.5469,72.93,-0.2525,-0.0294,0.2231,1587.9544,0.15533,-460.148485,-460.1382,-460.137256,-460.185066,35.835,-1801.8205574741,-1812.252894599,-1822.921802617,-1675.0085186821
gdb_132271,CC1=CC(F)=CC(=N)O1,2.03656,1.71377,0.93603,3.7555,74.93,-0.2141,-0.0423,0.1718,1167.5409,0.111759,-461.955588,-461.94775,-461.946806,-461.988064,29.576,-1572.6304253321,-1581.0440660041,-1589.340990002,-1470.0195261431
gdb_33433,C#CC1(C#C)C2CN1C2,2.21446,1.99629,1.1934,1.724,82.63,-0.2354,-0.0005,0.2348,1027.8063,0.122628,-363.44864,-363.440711,-363.439767,-363.480676,31.459,-1624.4275282281,-1633.6738733431,-1642.563793346,-1515.2798677861
gdb_54145,CC1(C)CC1([NH3+])C([O-])=O,2.40117,1.42261,1.10102,5.3526,75.58,-0.2449,0.0197,0.2646,1177.5994,0.169855,-440.317444,-440.30784,-440.306896,-440.351313,36.738,-1895.5729121101,-1907.3211356081,-1918.583039631,-1760.3215047771
gdb_30720,CCc1c(c(co1)N)C,2.93081,1.19486,0.90749,1.5329,83.61,-0.1855,0.0358,0.2213,1336.7912,0.170523,-403.187449,-403.177606,-403.176662,-403.222428,36.006,-1950.6757324181,-1962.2746087741,-1973.536512797,-1816.3768837471
gdb_113987,OCC1CC1CCC#C,3.96518,0.62449,0.57321,0.9169,85.89,-0.2561,0.057,0.3131,1927.2145,0.180254,-387.036382,-387.025947,-387.025003,-387.07283,37.625,-2004.4840016591,-2016.60057294,-2028.455472968,-1864.729589742
gdb_43014,O=C1C2CN2CC2OC12,2.39793,2.03289,1.39752,2.621,69.35,-0.2429,-0.039,0.2039,930.363,0.125871,-437.857233,-437.850374,-437.84943,-437.888385,27.188,-1607.4716075391,-1617.388132266,-1626.278052269,-1497.257181797
gdb_41964,C1OC2CCCC1C=C2,2.1476,2.00933,1.72232,1.4442,81.6,-0.2364,0.0133,0.2497,959.44,0.186829,-387.104537,-387.097348,-387.096404,-387.135726,30.1,-2047.251877554,-2061.4053430491,-2073.260243077,-1904.1973958061
gdb_40538,C1NC1C1=NC2CC2O1,4.98907,1.09694,1.01459,1.9788,73.75,-0.2365,0.009,0.2455,1192.6057,0.137771,-417.970464,-417.963089,-417.962145,-418.003501,28.145,-1666.254140623,-1676.7354234501,-1686.218339458,-1550.485005213
gdb_74982,CC1=CC2COC2(C)C1,2.89161,1.37467,1.15448,1.5706,84.52,-0.2315,0.0256,0.2571,1175.2551,0.182368,-387.102584,-387.093943,-387.092999,-387.135481,33.682,-2046.026352477,-2059.2686749041,-2071.123574932,-1904.0436561011
gdb_104720,CCC1(CO)CC(O)C1,2.38017,1.0961,0.89229,1.5972,81.46,-0.2539,0.0681,0.322,1410.2041,0.203891,-425.412145,-425.401682,-425.400738,-425.44758,39.159,-2103.2601933491,-2117.135672357,-2130.176564395,-1949.243129371
gdb_8867,OCC(O)C(=O)C#C,3.17339,1.45865,1.06814,2.3977,61.89,-0.2643,-0.0804,0.1839,1045.6302,0.104245,-419.644424,-419.635856,-419.634911,-419.677868,30.365,-1390.0510342011,-1397.11741305,-1404.821341043,-1297.139541625
gdb_1850,CC1=NCC(=O)O1,6.38801,2.27123,1.71103,2.2234,51.48,-0.2707,-0.0211,0.2496,690.0922,0.090271,-360.575277,-360.569143,-360.568199,-360.605281,21.917,-1238.5804017451,-1245.396404503,-1251.915595504,-1159.270794253
gdb_52209,O=CNCC1OC1C#N,4.08772,0.78348,0.73509,2.5341,68.29,-0.267,-0.0134,0.2535,1488.2911,0.111811,-453.951657,-453.942738,-453.941793,-453.987492,30.4,-1518.1193460111,-1525.8540219451,-1534.150318434,-1417.220918883
gdb_77336,NC1C(COC1=O)C#C,3.04754,1.26953,0.94433,2.6521,70.61,-0.2472,0.0009,0.2482,1185.9836,0.124417,-437.885655,-437.87706,-437.876116,-437.919068,31.617,-1625.306668337,-1634.13383744,-1643.0237574431,-1516.511040444
gdb_94723,CC12CCC1C(O)CC2,2.54429,1.43359,1.211,1.571,83.96,-0.2502,0.0687,0.3189,1161.9708,0.207015,-388.300621,-388.291817,-388.290873,-388.333537,35.363,-2169.953732396,-2184.8708763441,-2197.911768382,-2014.6119969191
gdb_70513,CC12OC1CC=CC2=O,2.423,1.92134,1.21736,3.6519,74.96,-0.2442,-0.0562,0.188,1022.3395,0.135891,-421.851101,-421.843239,-421.842295,-421.883296,30.206,-1752.2278936951,-1762.4042071481,-1771.887123156,-1636.2905858731
gdb_50727,N=CN1CCCCC1=O,2.49593,1.50267,0.97574,2.388,79.23,-0.2472,-0.0134,0.2338,1202.4753,0.162323,-419.266557,-419.258358,-419.257414,-419.299614,31.047,-1851.712543046,-1863.453863945,-1874.122771963,-1722.584996044
gdb_95591,OC1CCC=CCC=C1,2.37985,1.43621,1.00417,1.1346,85.41,-0.2348,0.0033,0.2381,1230.2449,0.183908,-387.084379,-387.075519,-387.074575,-387.118519,34.135,-2034.6025511321,-2047.707449088,-2059.562349116,-1893.3998484431
gdb_28575,CC1=CN=C(O1)C1CO1,5.32101,0.98252,0.88059,2.6562,74.13,-0.2324,-0.009,0.2235,1310.2136,0.12434,-437.899664,-437.891608,-437.890664,-437.933189,28.841,-1634.097441918,-1643.2628383721,-1652.152758375,-1525.372095033
gdb_94007,CC1OCC(C=O)C1C,2.30418,1.36193,1.09474,1.7434,78.18,-0.2512,-0.0284,0.2227,1203.0121,0.181473,-424.244114,-424.234595,-424.233651,-424.278905,34.958,-1998.1618484841,-2010.8525905001,-2022.707490528,-1857.1116304821
gdb_96167,OC1CCCN2CC2C1,2.61597,1.38895,0.99353,1.1085,82.06,-0.2217,0.0767,0.2984,1232.3934,0.196604,-404.330611,-404.322317,-404.321373,-404.362961,33.625,-2040.168555962,-2054.516549247,-2066.96444528,-1890.849024358
gdb_2497,C#CC(C=O)C=O,3.10726,2.34286,1.41204,3.4189,55.07,-0.2617,-0.0704,0.1912,791.1688,0.07418,-343.224836,-343.217202,-343.216258,-343.257886,24.978,-1167.622311534,-1172.609125557,-1178.535320553,-1097.217684261
gdb_16816,CC1NC(=O)C2CC12,3.52025,1.96845,1.44761,3.941,68.29,-0.2359,0.0298,0.2657,883.6757,0.144116,-363.902606,-363.895476,-363.894531,-363.933761,27.777,-1676.124857193,-1686.759879725,-1696.242795733,-1561.924494283
gdb_18713,OC1CC=CC2NC12,3.27814,2.19558,1.51338,1.7273,68.44,-0.2307,0.0093,0.24,845.008,0.144643,-363.845705,-363.838826,-363.837881,-363.876544,27.41,-1640.4189675841,-1651.2114948751,-1660.694410883,-1526.02031183
gdb_96991,CN=C1OC2CCC12C,2.75205,1.35378,1.12441,2.1372,82.2,-0.2429,0.0343,0.2772,1193.4136,0.170183,-403.138288,-403.129131,-403.128187,-403.172419,33.572,-1919.826762469,-1931.856109999,-1943.118014022,-1784.995786166
gdb_128674,COC1=NNC(=N)N1C,3.33878,1.33052,0.96405,2.3444,72.57,-0.1901,0.0507,0.2408,1193.4536,0.13655,-451.332204,-451.322898,-451.321954,-451.367275,32.486,-1595.698283681,-1604.966591611,-1614.449507619,-1480.589287739
gdb_70139,OC12CC1N=CNC2=N,2.49927,2.01226,1.28078,3.6451,72.46,-0.2228,-0.0097,0.2131,958.1591,0.12639,-434.075696,-434.068322,-434.067378,-434.107186,29.566,-1583.683996367,-1593.2767264501,-1602.166646453,-1473.321478501
gdb_53221,CC#CC1NC(=O)C=C1,4.05956,0.84252,0.77153,4.489,80.48,-0.2444,-0.0297,0.2147,1492.8706,0.123985,-400.768393,-400.759451,-400.758507,-400.804255,31.352,-1688.399560742,-1697.0096117311,-1705.899531734,-1581.396726062
gdb_33706,C#CC12C=CC3CC1N23,3.88285,1.52444,1.2699,1.9688,79.78,-0.2195,-0.0063,0.2132,985.5173,0.124969,-363.532508,-363.5256,-363.524656,-363.563463,28.423,-1677.0554530401,-1686.9424848441,-1695.832404847,-1567.2294553691
gdb_71294,CC12CC3C1N3CCC2,2.53884,1.85317,1.40122,1.1877,84.82,-0.2225,0.0863,0.3087,1030.8389,0.19682,-367.185685,-367.178035,-367.177091,-367.217098,32.125,-2085.902039391,-2100.6547759811,-2113.102672014,-1936.2505555261
gdb_91290,OC1CC2OC(=N)OC12,3.13489,1.49148,1.22268,3.6373,65.18,-0.2585,0.0418,0.3003,1015.9522,0.125631,-475.026944,-475.019671,-475.018726,-475.059083,28.181,-1577.2909346751,-1586.947043167,-1595.836335661,-1467.439836644
gdb_78034,CC1OCC2(C)C(O)C12,2.54731,1.46161,1.3053,2.1605,78.09,-0.2322,0.0768,0.309,1114.5263,0.182755,-424.224611,-424.215832,-424.214888,-424.2573,34.588,-1985.9235404571,-1999.078639133,-2010.933539161,-1843.5542985371
gdb_82209,CC1C2OC2C2CC12C,2.37461,1.82424,1.33777,1.8388,80.65,-0.2491,0.0806,0.3297,1050.6502,0.182892,-387.076452,-387.068189,-387.067245,-387.108642,33.204,-2029.6282872891,-2043.107808118,-2054.962708146,-1887.20194205
gdb_116996,C#CC#CC(=O)CCO,4.99226,0.56548,0.51114,1.5705,87.62,-0.2643,-0.0794,0.1848,2019.1771,0.108588,-420.577565,-420.567517,-420.566573,-420.613907,34.312,-1580.924211785,-1587.9516850761,-1596.248609074,-1480.960145558
gdb_80809,CN1C2CC1(C#N)C2N,2.14368,1.48642,1.44272,3.2526,78.47,-0.2284,0.0072,0.2356,1057.3861,0.147972,-398.04838,-398.039664,-398.03872,-398.081774,32.882,-1702.876193372,-1713.4045393741,-1723.480451387,-1580.593514542
gdb_25396,c1cnc([nH]c1=O)C=O,3.80784,1.20702,0.9165,0.5505,71.07,-0.2592,-0.1041,0.1551,1155.4288,0.09059,-452.814725,-452.807528,-452.806584,-452.846859,26.172,-1432.5359035371,-1439.5740444811,-1446.684976469,-1342.6860273721
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_102910,OCC(OCC#C)C#N,2.53852,0.95866,0.7806,3.9754,72.33,-0.2808,-0.0051,0.2757,1446.4785,0.121128,-437.8357,-437.825818,-437.824874,-437.871533,34.17,-1593.959456242,-1601.979021262,-1610.868941265,-1486.682400129
gdb_119033,OCCC1(CC#N)CO1,2.10583,1.52254,1.05101,4.0777,71.65,-0.2696,0.0229,0.2925,1167.361,0.146052,-439.072916,-439.063428,-439.062484,-439.107684,34.007,-1742.4720112721,-1752.5159203261,-1762.591832339,-1621.155696302
gdb_96422,OC1COCOC1C#C,2.1123,1.71802,1.2269,1.5265,69.01,-0.2525,0.0287,0.2812,1052.4201,0.135486,-458.9134,-458.904936,-458.903992,-458.946226,32.052,-1654.6452241231,-1664.443149649,-1673.926065657,-1538.8478508081
gdb_16962,CC1CC2OCC1O2,3.39593,2.11838,1.93274,1.8738,65.51,-0.2491,0.0826,0.3318,796.9714,0.15657,-384.951843,-384.945252,-384.944307,-384.982425,26.327,-1718.9498364071,-1730.811639034,-1740.887551047,-1597.756513201
gdb_48522,O=CC12C3OC(C13)C2=O,2.84319,1.68781,1.21544,2.0986,63.6,-0.2492,-0.0489,0.2003,957.4557,0.087493,-456.509233,-456.502072,-456.501128,-456.541275,26.222,-1401.7120339481,-1408.773392725,-1415.884324713,-1312.164617121
gdb_79878,CC1C2C3CCC3C12O,2.2933,1.67025,1.33771,1.224,81.92,-0.2267,0.0774,0.3041,1077.1102,0.182635,-387.025372,-387.016869,-387.015925,-387.057904,33.929,-1997.5751275691,-2010.9040462381,-2022.758946266,-1855.3633904081
gdb_10942,CC12CC(C=O)C1O2,6.10977,1.25869,1.16798,3.589,66.02,-0.2394,-0.024,0.2153,1027.7532,0.128522,-383.715392,-383.707642,-383.706698,-383.747683,28.27,-1570.9173257621,-1580.2747399701,-1589.165287482,-1464.1673772091
gdb_116319,CCC1COCC2OC12,2.97014,1.25723,0.97874,1.0779,78.03,-0.2493,0.0821,0.3314,1265.4245,0.183595,-424.215288,-424.206722,-424.205777,-424.248647,32.734,-1980.0732740501,-1993.3620321431,-2005.2163046621,-1838.12446316
gdb_104637,COC1(CC(C)C1)C#N,2.55245,1.19606,0.97116,3.4735,80.03,-0.2747,0.0186,0.2933,1308.9529,0.16927,-403.147957,-403.138262,-403.137318,-403.182528,35.47,-1925.8941469901,-1937.585894678,-1948.847798701,-1791.339274647
gdb_86994,OC1CC(CCC#N)C1,5.55381,0.59695,0.58301,4.963,80.63,-0.2663,0.0381,0.3044,1874.1496,0.170569,-403.155558,-403.146037,-403.145093,-403.190883,34.61,-1930.6638428991,-1942.464777153,-1953.726681176,-1796.5821123421
gdb_37093,C1C2N1C1(CC1)C21CO1,2.26305,1.99762,1.33551,2.2881,76.13,-0.2356,0.0759,0.3115,998.9279,0.147211,-401.856644,-401.849094,-401.84815,-401.888415,30.131,-1743.4352375871,-1754.695886592,-1764.771798605,-1620.494301816
gdb_17111,COC1CC2CC1C2,4.54153,1.53428,1.45457,0.9582,74.95,-0.2443,0.0926,0.3369,962.7649,0.179197,-348.986247,-348.979012,-348.978067,-349.017611,28.543,-1876.871888892,-1890.10730872,-1901.369212743,-1743.054339624
gdb_107341,CCC12CCC=CC1O2,3.3535,1.2657,1.06265,1.6704,83.34,-0.2353,0.004,0.2393,1215.3624,0.183302,-387.098619,-387.090059,-387.089114,-387.131703,33.38,-2043.538279292,-2056.8314299481,-2068.685702467,-1901.6729270991
gdb_81559,CC(=O)C1C2OC1C2O,3.30244,1.18417,1.02857,2.9013,69.13,-0.2371,-0.0136,0.2235,1178.0517,0.133401,-458.899304,-458.890718,-458.889773,-458.933301,31.758,-1645.799857259,-1655.521226687,-1665.003515186,-1530.737296983
gdb_58482,CC(C)C1(C)OC1C#C,2.19003,1.28221,1.06044,1.745,85.12,-0.2562,0.0223,0.2785,1276.8493,0.178419,-387.04945,-387.038962,-387.038018,-387.084671,39.006,-2012.684289271,-2024.7676025751,-2036.622502603,-1872.1599238111
gdb_113755,CC(C=O)C1OC1CO,2.58952,0.98848,0.8306,2.5603,72.16,-0.2578,-0.0324,0.2254,1430.0538,0.156001,-460.143475,-460.133362,-460.132418,-460.179974,35.226,-1798.6767373841,-1809.217006057,-1819.885914075,-1671.8132428541
gdb_3627,O1C2C3C4C3C2C14,5.558,3.72372,3.55655,1.7358,54.71,-0.2443,0.0837,0.328,474.7499,0.103786,-307.226474,-307.22218,-307.221236,-307.25417,18.311,-1304.983404125,-1313.843831205,-1320.956018211,-1218.104155566
gdb_99061,CNC(=O)CC(N)C#N,3.54139,0.84701,0.70891,4.6228,75.27,-0.248,0.0086,0.2566,1546.1502,0.147713,-435.307311,-435.297147,-435.296202,-435.343635,35.076,-1728.6818734881,-1738.300958949,-1748.376243453,-1607.981772356
gdb_105242,CC1CC1(CO)N1CC1,1.8432,1.5447,1.07481,2.8671,82.67,-0.2309,0.0811,0.312,1253.0318,0.193265,-404.295752,-404.2861,-404.285155,-404.330083,36.625,-2018.2942197311,-2031.790055794,-2044.237324318,-1870.2177834561
gdb_48379,O=CC1(OC1C#C)C#N,2.90635,1.28093,1.03267,2.972,68.5,-0.2857,-0.0784,0.2073,1105.0836,0.073491,-435.428598,-435.420004,-435.41906,-435.462199,29.875,-1339.1845271521,-1344.4581127881,-1350.976048771,-1257.248794495
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_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_81329,CC1(C)CC2OC1C2O,2.93319,1.37734,1.25547,1.5243,77.17,-0.2522,0.083,0.3352,1113.743,0.182493,-424.208308,-424.199831,-424.198887,-424.240572,34.334,-1975.6932612301,-1989.0378676241,-2000.8927676521,-1833.057327985
gdb_7337,COCC(=O)C(=N)N,4.76803,1.12062,0.91838,2.196,64.47,-0.2485,-0.0529,0.1956,1228.4453,0.128448,-417.06506,-417.055886,-417.054942,-417.099472,31.699,-1492.7861801721,-1501.248766546,-1510.139314058,-1386.75096437
gdb_26758,C1Cn2c1nc(c2O)O,3.16361,1.54463,1.06165,1.5659,69.38,-0.1767,0.0282,0.2049,1065.4307,0.113481,-453.937193,-453.929205,-453.92826,-453.969587,29.463,-1509.043055835,-1517.361942648,-1525.658239137,-1405.985370238
gdb_61297,[NH3+]C(CC#N)CC([O-])=O,4.52365,0.74651,0.67285,3.6479,69.76,-0.2621,0.0015,0.2636,1573.2277,0.136214,-455.197428,-455.188245,-455.187301,-455.232206,32.866,-1672.0002405361,-1681.3463595821,-1690.8292755901,-1557.0675746231
gdb_64319,CC1(OCC=CCO1)C,2.49172,1.59454,1.25465,1.9432,80.2,-0.2421,0.0214,0.2635,1105.2627,0.181638,-424.228399,-424.219493,-424.218549,-424.261225,35.041,-1988.3005445491,-2001.375949582,-2013.23084961,-1846.0172713621
gdb_55272,CC(=O)C1CCC1(C)C,2.25965,1.32174,1.13264,2.5916,85.97,-0.2375,-0.0111,0.2264,1252.774,0.203243,-388.315097,-388.30476,-388.303816,-388.350377,38.538,-2179.03755268,-2192.992725331,-2206.033617369,-2025.179248479
gdb_50923,O=CNC(C#N)C1CN1,1.8173,1.52088,0.92023,3.0708,70.62,-0.2648,-0.0057,0.2591,1236.8507,0.124394,-434.065403,-434.05639,-434.055446,-434.100304,31.36,-1577.22504623,-1585.7892890621,-1594.679209065,-1469.002961563
gdb_65688,CC1(CC=O)CC(=O)N1,3.754,0.91386,0.85828,1.4432,73.59,-0.2566,-0.0367,0.2199,1359.5197,0.145052,-439.121013,-439.111639,-439.110695,-439.156124,33.815,-1772.6533116451,-1782.7687567251,-1792.8446687381,-1651.552232262
gdb_33864,N#CC12CC1N1CC1C2,4.07109,1.29589,1.15956,4.2137,76.38,-0.2508,0.0196,0.2704,1062.3902,0.13818,-380.846152,-380.838983,-380.838038,-380.877619,28.57,-1724.923094578,-1735.534271768,-1745.016560267,-1608.42479371
gdb_120901,C1C2(N1)CN(C2)CCO,4.2685,0.84485,0.76827,0.777,80.68,-0.2167,0.062,0.2786,1524.2773,0.182599,-420.338373,-420.329111,-420.328167,-420.373233,34.436,-1896.435109476,-1909.286493796,-1921.141393824,-1755.0679994291
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_81052,CC1N2CC1(C2)C(C)=O,2.48109,1.42389,1.14345,2.4598,79.58,-0.2197,-0.0234,0.1963,1161.2579,0.169766,-403.088453,-403.079319,-403.078375,-403.123222,33.754,-1888.5548514541,-1900.5986316911,-1911.860535714,-1754.124225893
gdb_76547,CC1C(C)C11OCC1O,2.43005,1.27159,1.16623,2.2279,79.7,-0.2218,0.0631,0.2849,1218.3786,0.180179,-424.190872,-424.180807,-424.179863,-424.225885,36.52,-1964.7520143061,-1977.1001364081,-1988.9550364361,-1823.8411033021
gdb_85597,OC1CC(=N)OCC1=O,2.93405,1.3896,0.98963,2.1214,66.7,-0.2668,-0.0478,0.219,1132.4453,0.124209,-475.049859,-475.04178,-475.040836,-475.082844,30.209,-1591.6703034101,-1600.820639648,-1609.710559651,-1482.3500779931
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_132544,Cc1cnc(c(n1)O)F,3.16535,1.4047,0.97882,2.9459,68.73,-0.2417,-0.0461,0.1956,1117.6217,0.100926,-478.037897,-478.030304,-478.02936,-478.070212,28.255,-1475.675892269,-1483.3540923931,-1491.0580203861,-1379.3413380981
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_14319,O=C1NC2CCC2=C1,5.55985,1.6806,1.38845,4.5043,68.97,-0.2413,-0.0277,0.2135,865.3119,0.121382,-362.682019,-362.675779,-362.674835,-362.712227,24.753,-1538.047149324,-1547.463549378,-1555.761100885,-1436.623497163
gdb_20702,Cc1ncnn1C=O,3.52231,2.06659,1.31312,3.5586,61.9,-0.2816,-0.0629,0.2187,862.2305,0.096576,-394.824781,-394.817823,-394.816879,-394.856244,24.324,-1330.423246494,-1337.61073458,-1344.722294077,-1242.541866062
gdb_22201,CCCC(=NO)CCO,2.41716,0.7707,0.61862,1.1346,82.04,-0.2418,0.0129,0.2548,1854.1118,0.191591,-441.447955,-441.436801,-441.435856,-441.485078,39.61,-1977.1271192951,-1989.6798093311,-2002.1270778551,-1830.5466644761
gdb_20353,c1cn[nH]c1C2CC2,5.98516,1.41455,1.25834,2.8828,71.43,-0.2222,0.0232,0.2455,968.5683,0.133521,-342.793265,-342.786434,-342.78549,-342.824882,25.869,-1595.5840770431,-1605.5181720221,-1614.408719534,-1488.3070209301
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_90287,[NH3+]C1CC2=CC(=O)O[C-]12,1.92163,1.4197,0.82427,2.9287,77.44,-0.2404,-0.0621,0.1783,1353.8665,0.121341,-437.86917,-437.85915,-437.858205,-437.905737,33.993,-1614.9621824721,-1622.8951512501,-1631.7844437441,-1508.1457179651
gdb_76368,OC1C(O)C1(C#C)C#N,2.09398,1.46576,1.19768,4.6976,70.06,-0.2539,0.0067,0.2606,1078.0027,0.097564,-436.628187,-436.618915,-436.617971,-436.6621,33.368,-1464.0858010391,-1470.711041061,-1478.414969054,-1368.9748894181
gdb_125808,CC1=NOC=C(N)C1=N,2.43162,1.77637,1.03562,3.5135,78.02,-0.2143,-0.0431,0.1712,1102.8692,0.124967,-434.047648,-434.039476,-434.038532,-434.080121,31.297,-1566.083623935,-1575.175601836,-1584.065521839,-1456.337947416
gdb_16228,CC1C=CCC11CO1,2.93189,2.19878,1.5234,1.7704,72.33,-0.2447,0.022,0.2666,884.0403,0.153838,-347.798231,-347.790769,-347.789825,-347.829913,28.825,-1759.232776662,-1770.5486464591,-1780.625185981,-1638.985737028
gdb_92681,CC1N(C)CC=C1C#N,3.09514,1.22515,0.93451,4.245,85.19,-0.2214,-0.0438,0.1775,1261.3346,0.159133,-382.091754,-382.082691,-382.081747,-382.125504,33.382,-1878.697940082,-1889.8977207141,-1900.566628732,-1750.261280489
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_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_34365,C#CC12CCC1N=CN2,2.73336,1.63216,1.30407,2.4763,78.84,-0.2196,0.0217,0.2413,1009.6082,0.136788,-380.834334,-380.826505,-380.825561,-380.866648,30.598,-1717.5071932161,-1727.7042144661,-1737.187130474,-1601.5403924711
gdb_128107,CNc1c(cn[nH]1)C#C,2.20432,1.57902,0.92975,3.9587,82.32,-0.1937,0.0245,0.2182,1213.2102,0.124992,-396.915016,-396.906187,-396.905243,-396.948658,32.361,-1619.53170301,-1628.212035007,-1637.10195501,-1510.7756081841
gdb_111154,CCN1C2CC1C21CN1,2.82141,1.3625,1.08662,1.4396,84.2,-0.2165,0.0761,0.2926,1199.6749,0.182803,-383.157606,-383.14918,-383.148236,-383.190705,33.14,-1919.678042836,-1933.0546521891,-1944.909552217,-1777.461913112
gdb_50884,C#CCCC(=O)NC=N,6.35628,0.59731,0.54966,1.1278,79.99,-0.26,-0.021,0.2391,1913.7893,0.134277,-418.015612,-418.005724,-418.00478,-418.052118,34.307,-1694.584916955,-1703.489269665,-1712.972185673,-1580.992610266
gdb_115192,COC1CCC(=O)C=C1,4.31001,0.96143,0.82262,3.6908,80.19,-0.2391,-0.0518,0.1873,1389.758,0.15927,-423.052332,-423.043624,-423.04268,-423.086094,32.266,-1878.15953736,-1889.5820836871,-1900.250991705,-1749.8345743691
gdb_49162,O=CC1=CC2CC(C2)C1,3.83892,1.19649,1.06731,3.5442,83.7,-0.2446,-0.051,0.1936,1163.6916,0.161666,-385.908082,-385.900772,-385.899827,-385.939818,29.354,-1924.317216873,-1936.6176482911,-1947.2859288,-1794.97694432
gdb_91254,CC1OC2CC(=O)C=C12,3.77044,1.21042,1.01335,3.0546,76.58,-0.2426,-0.052,0.1906,1168.9887,0.135782,-421.823849,-421.816085,-421.815141,-421.856243,29.696,-1735.1270184271,-1745.3648277621,-1754.84774377,-1619.314584896
gdb_15838,COCC(C)N1CC1,4.29235,1.07291,0.9145,0.8461,76.47,-0.2326,0.0917,0.3243,1322.4001,0.186932,-366.220871,-366.21138,-366.210435,-366.255356,33.864,-1875.15376925,-1887.861454009,-1899.716354037,-1736.301087766
gdb_115458,OCC1CCC(C1)C=O,3.82936,0.82893,0.77403,2.4437,79.49,-0.2462,-0.0167,0.2295,1509.1051,0.182387,-424.246027,-424.236389,-424.235445,-424.283576,34.476,-1999.3622732011,-2011.9783416461,-2023.833241674,-1860.042725021
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_81208,OC1C2CC11NC(=O)C21,3.41625,1.37741,1.26843,3.1733,70.21,-0.2504,-0.0006,0.2498,1010.3442,0.124633,-437.776046,-437.768914,-437.76797,-437.807349,28.767,-1556.5260343561,-1566.271249126,-1575.161169129,-1446.406362473
gdb_70734,CC12CC1CCCCO2,2.39962,1.58051,1.17511,1.2037,85.48,-0.2343,0.0838,0.318,1167.2926,0.207425,-388.292869,-388.284318,-388.283374,-388.32534,34.714,-2165.0892826281,-2180.1651863531,-2193.206078391,-2009.4683056461
gdb_69334,CC12CC(C)(C#N)C1N2,3.06424,1.28109,1.09282,4.1797,80.12,-0.2666,0.0267,0.2933,1172.3511,0.158809,-382.057093,-382.048198,-382.047254,-382.090261,33.844,-1856.9478506331,-1868.2530527771,-1878.921960795,-1728.1459808021
gdb_124495,CC(C)c1cnoc1N,2.56932,1.24309,1.02128,3.878,78.35,-0.2098,0.0142,0.224,1251.2764,0.15897,-419.213357,-419.204006,-419.203062,-419.248478,34.475,-1818.329064246,-1829.3474947771,-1840.016402795,-1690.49669582
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_56251,CC(=O)CCCC1CC1,5.28757,0.544,0.51699,2.4873,87.24,-0.2411,-0.0069,0.2342,2185.9832,0.203213,-388.307336,-388.296555,-388.295611,-388.34542,37.978,-2174.1674553311,-2187.844013986,-2200.884906024,-2022.068686366
gdb_4378,c1c(ncnc1O)O,4.31714,1.88156,1.31043,0.2116,58.75,-0.2583,-0.0205,0.2378,838.1371,0.08701,-414.741166,-414.735196,-414.734251,-414.771222,23.05,-1290.2250199541,-1297.143934188,-1303.661870171,-1208.198298492
gdb_77988,CC1C2C(O)CC12C#C,2.95646,1.24465,1.0328,1.3067,84.32,-0.2299,0.0367,0.2666,1205.8606,0.157487,-385.828908,-385.81974,-385.818796,-385.86228,35.269,-1874.6348193071,-1885.7693390031,-1896.438247021,-1746.321151478
gdb_121768,CCCNC(=NC)C#N,3.23111,0.73227,0.60666,3.2024,86.84,-0.238,-0.035,0.203,1854.8677,0.1691,-399.348219,-399.337234,-399.33629,-399.385486,37.533,-1890.685244509,-1901.5668780781,-1912.828782101,-1757.461946264
gdb_48557,O=CC12C3C4CC1N2C34,3.99172,1.49687,1.36214,4.1594,72.56,-0.2377,-0.0376,0.2,949.4049,0.125327,-400.69865,-400.691995,-400.691051,-400.729826,26.325,-1644.6352005551,-1654.6803646271,-1663.57028463,-1534.6918587011
gdb_23484,ON=C1CC2C3CC1C23,3.94302,1.29608,1.14577,1.0439,78.43,-0.2356,0.0174,0.253,1087.3252,0.149515,-401.889632,-401.882484,-401.88154,-401.921059,29.237,-1764.135504479,-1775.648412102,-1785.7243241149,-1640.9787056121
gdb_107871,CC1C2C3CC2(CO)C13,3.154,1.24845,1.06066,1.3847,83.61,-0.2618,0.0732,0.335,1222.1624,0.18213,-387.012312,-387.003693,-387.002749,-387.045461,33.482,-1989.3798600291,-2002.6359876541,-2014.490887682,-1847.5552959211
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_9512,CC1(CO)CCC1=O,2.76876,1.90205,1.53111,3.1629,67.89,-0.2444,-0.0287,0.2157,915.8509,0.15251,-384.950856,-384.942404,-384.94146,-384.983635,31.33,-1718.330485024,-1729.024493402,-1739.101032924,-1598.515799091
gdb_80394,CN1C2CC(C)(C)C12C,2.12722,1.56305,1.34482,0.9155,89.61,-0.2221,0.0802,0.3023,1163.7213,0.215547,-368.376545,-368.366558,-368.365614,-368.410112,39.202,-2205.325787217,-2220.3891407621,-2234.023028805,-2043.654995966
gdb_69919,CC12CC1C1CC2C=C1,2.91847,1.73787,1.61123,0.188,85.14,-0.2335,0.0197,0.2531,965.6866,0.185451,-349.942716,-349.935613,-349.934669,-349.973526,30.742,-2082.3835964281,-2096.5916552061,-2108.446555234,-1939.3473124411
gdb_51308,C1CN=C(C1=O)NC=O,3.14531,1.23556,0.89688,2.9071,71.2,-0.2495,-0.0748,0.1747,1220.4458,0.113238,-454.004486,-453.996423,-453.995479,-454.038015,28.593,-1551.270018972,-1559.54184261,-1567.838766608,-1448.92455609
gdb_78359,CC1C2N1C(C)C21CN1,2.62015,1.36502,1.08254,2.0744,83.5,-0.2189,0.0747,0.2936,1218.3369,0.182306,-383.201923,-383.193025,-383.192081,-383.235015,34.462,-1947.4873591891,-1960.567784294,-1972.422684322,-1805.266836902
gdb_30181,CC1OC2=C(O1)N=CN2,4.74463,1.35061,1.09183,3.5594,67.31,-0.1781,0.0287,0.2068,1058.9366,0.11393,-453.947244,-453.939852,-453.938908,-453.979164,27.964,-1515.3501487941,-1524.043030971,-1532.3399549691,-1411.995023931
gdb_2447,C1C2COCC1O2,4.21049,3.41049,2.7305,1.2476,55.89,-0.2339,0.0936,0.3276,570.7528,0.127717,-345.629842,-345.624505,-345.62356,-345.658674,21.282,-1421.08198176,-1431.064394932,-1439.361946439,-1321.288597981
gdb_26600,CC1=C(O)N=CNC1=N,2.35647,1.87703,1.05151,3.9227,77.45,-0.2009,-0.0261,0.1748,1079.3166,0.126514,-434.126891,-434.118883,-434.117939,-434.15936,30.477,-1615.809319622,-1625.004208999,-1633.894129002,-1506.061133067
gdb_92660,OC1CC2CCCOC12,2.24021,1.78297,1.45751,2.2797,77.23,-0.228,0.0631,0.2911,1025.1791,0.184692,-424.212206,-424.203997,-424.203052,-424.244835,32.303,-1978.1392913121,-1991.6520701181,-2003.506342637,-1835.7323988521
gdb_80651,CC1C2CC(C2)C=C1C,2.47835,1.6382,1.22557,0.2467,90.92,-0.221,0.026,0.247,1141.1735,0.207673,-351.164864,-351.156464,-351.15552,-351.197184,34.28,-2221.4408458461,-2236.6121309391,-2249.653022977,-2065.9811386771
gdb_72502,OC12COC(C1)COC2,2.54291,1.81356,1.48271,1.1074,69.78,-0.2428,0.057,0.2999,955.6744,0.161457,-460.163908,-460.156528,-460.155584,-460.195174,30.199,-1811.4986287811,-1823.753879551,-1834.422787569,-1681.351379654
gdb_84209,CC1C=C2C3C4C3C2C14,3.75269,1.63412,1.5174,1.1807,84.9,-0.1929,-0.0302,0.1626,944.9643,0.160042,-348.631827,-348.625016,-348.624072,-348.662561,29.011,-1887.640570841,-1900.2547567591,-1910.923664777,-1757.927557942
gdb_25324,C#Cc1c(nco1)C=O,2.36618,1.58695,0.94988,4.3664,74.57,-0.2577,-0.0791,0.1787,1116.4697,0.076826,-435.490231,-435.482744,-435.4818,-435.522631,26.839,-1377.8597893491,-1383.828027448,-1390.345963431,-1295.170418383
gdb_118536,COCC(CC#N)OC,3.16687,0.8326,0.69668,5.0418,77.37,-0.2601,0.0358,0.2959,1623.021,0.167974,-440.275813,-440.264909,-440.263965,-440.312991,36.729,-1869.4490849311,-1880.3815467291,-1891.643450752,-1736.2741048791
gdb_48747,O=CC12CN1C=CC2=O,2.73874,1.71397,1.20277,3.4495,68.94,-0.2509,-0.0692,0.1817,981.098,0.100609,-436.689873,-436.682535,-436.681591,-436.721902,27.179,-1502.794321213,-1510.633163641,-1518.337091634,-1406.501182636
gdb_122126,OCCOC(CO)C=O,2.49093,0.89074,0.71806,1.6157,69.09,-0.2535,-0.0389,0.2146,1567.2401,0.155819,-497.280598,-497.270063,-497.269119,-497.317924,36.119,-1748.0468012281,-1758.321633594,-1768.990541612,-1621.446232969
gdb_95155,CC12CC(O)CCC1N2,2.53643,1.39132,1.03961,2.4129,81.42,-0.2321,0.0696,0.3017,1224.4683,0.195827,-404.345732,-404.336975,-404.336031,-404.378572,34.963,-2049.6571195511,-2063.714576169,-2076.162472202,-1900.645067357
gdb_33599,N#CC12C3C4C(CC14)N23,3.91697,1.55149,1.40176,5.2214,73.33,-0.257,0.0074,0.2644,919.0703,0.114746,-379.594074,-379.587874,-379.58693,-379.624618,25.168,-1567.08450079,-1576.5266287131,-1584.823552711,-1463.377970887
gdb_29193,Cc1c[nH]c(=O)nc1N,3.13834,1.41897,0.98344,6.3964,76.54,-0.2189,-0.026,0.1929,1147.7927,0.126435,-434.155805,-434.147652,-434.146708,-434.188237,31.146,-1633.953114848,-1643.05701542,-1651.946935423,-1524.18171046
gdb_124822,CC(O)CC1=CON=N1,4.4754,0.91869,0.78849,4.3391,70.03,-0.2631,-0.0327,0.2304,1405.3786,0.134638,-455.125847,-455.117139,-455.116195,-455.160075,31.647,-1627.0825188071,-1636.7267046281,-1646.2096206361,-1511.8047229441
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_92965,CC1CC=CN1C(C)=O,2.61892,1.44662,1.02801,3.0024,83.95,-0.2057,0.0025,0.2082,1206.0908,0.170892,-403.203419,-403.194258,-403.193314,-403.237429,34.078,-1960.697051148,-1972.7238886421,-1983.985792665,-1825.7901462561
gdb_37551,N1C=NC2C3C4OC3C124,4.20037,1.71302,1.46629,2.3304,68.61,-0.2306,0.0091,0.2397,862.4296,0.113444,-416.671383,-416.665018,-416.664074,-416.702078,25.536,-1478.920741308,-1488.258702737,-1496.555626735,-1375.052941592
gdb_84110,CC1C=C(C)C2OC12C,2.53995,1.46591,1.11395,1.7089,84.39,-0.2314,0.0115,0.243,1201.3622,0.180938,-387.099724,-387.09043,-387.089486,-387.133117,35.546,-2044.231676737,-2057.0642357871,-2068.919135815,-1902.5602248251
gdb_46155,O=C1COC(CN1)C#C,4.81224,1.0218,0.86902,3.4495,72.09,-0.2422,0.0159,0.2581,1262.5343,0.124468,-437.877403,-437.86915,-437.868206,-437.910439,30.799,-1620.1284640691,-1629.17024125,-1638.060161253,-1511.096265283
gdb_28048,Cc1cc(co1)NC=N,5.51853,0.92426,0.79558,3.1918,80.2,-0.1916,0.0193,0.2109,1409.0017,0.136716,-418.043914,-418.035271,-418.034326,-418.07745,31.797,-1712.344676673,-1722.0302780881,-1731.5125665871,-1596.888668254
gdb_14771,CCCCOCC=O,12.61736,0.55111,0.53685,3.0254,73.76,-0.2557,-0.0265,0.2292,2036.4257,0.173498,-386.143987,-386.133751,-386.132806,-386.180757,33.915,-1839.179305789,-1850.5309435991,-1861.792847622,-1708.4980465031
gdb_71702,CC12OC3C4C1C2C34C,3.58358,1.50222,1.42329,1.2256,77.76,-0.2228,0.0904,0.3132,1012.2693,0.159178,-385.846276,-385.838702,-385.837758,-385.877735,30.838,-1885.533395619,-1897.668164661,-1908.337072679,-1756.019303073
gdb_18036,C1CC2C=CCCC12,3.64322,2.00072,1.46688,0.2227,79.8,-0.2323,0.0292,0.2615,910.5995,0.180627,-311.87845,-311.871658,-311.870713,-311.909124,27.831,-1945.904153982,-1959.4181878061,-1970.680091829,-1811.9096471761
gdb_60467,CC(O)COCC1CC1,2.67026,0.88087,0.78516,0.5638,82.25,-0.24,0.0773,0.3173,1586.6582,0.203745,-425.399107,-425.388512,-425.387568,-425.435793,38.562,-2095.0787310071,-2108.871378827,-2121.912270865,-1941.846680788
gdb_54773,CC(=O)C1C2OC1C2=O,4.10437,1.1132,0.99035,1.7149,67.39,-0.2579,-0.0338,0.2241,1161.7866,0.109621,-457.711488,-457.703224,-457.70228,-457.746056,29.561,-1528.2862468291,-1536.432568667,-1544.729492665,-1426.952955964
gdb_129229,N=C1NN=NC(C=O)=C1,3.97426,1.18913,0.91527,3.5299,73.45,-0.2559,-0.1027,0.1531,1163.1491,0.089913,-448.90588,-448.898544,-448.8976,-448.938138,26.774,-1328.861376593,-1335.811666277,-1342.922598265,-1238.729121378
gdb_9923,CC1(C#N)C(N)C1O,3.25155,1.4971,1.45412,4.9009,66.01,-0.2493,0.0295,0.2787,942.0939,0.130154,-379.913551,-379.904983,-379.904039,-379.946365,31.158,-1534.388771854,-1543.2322561911,-1552.122803703,-1427.606820342
gdb_57694,CC(O)(CCC#C)C#C,3.11023,0.8265,0.75555,1.0619,83.99,-0.2567,0.0312,0.2879,1552.3024,0.154287,-385.822748,-385.812047,-385.811103,-385.858435,39.437,-1870.769363867,-1880.941912266,-1891.610820284,-1743.908379373
gdb_25755,Cc1c(nco1)C(=N)N,2.70402,1.55181,0.99331,1.302,74.35,-0.2235,-0.012,0.2115,1136.7913,0.125569,-434.12173,-434.113349,-434.112405,-434.154922,31.012,-1612.5707456731,-1621.5315741931,-1630.421494196,-1503.276248125
gdb_8027,OC12CNC1C(=O)C2,3.40644,1.99109,1.54659,3.5705,61.16,-0.2245,-0.0229,0.2015,827.0839,0.117987,-399.763364,-399.75608,-399.755136,-399.794824,27.611,-1452.4160161661,-1461.176669315,-1469.474220822,-1351.521981601
gdb_10967,CC12OC(C=C1)C2=O,2.77806,2.68235,1.9256,2.1705,62.61,-0.2561,-0.0116,0.2444,742.9831,0.106118,-382.51775,-382.510937,-382.509992,-382.548587,25.831,-1447.237811898,-1455.406096551,-1463.110024544,-1352.946427031
gdb_104033,CCC1(O)CC2CN2C1,2.81151,1.26756,1.1488,1.937,80.58,-0.2235,0.0663,0.2898,1200.1781,0.194647,-404.330107,-404.321148,-404.320204,-404.363367,35.346,-2039.8522914261,-2053.782991226,-2066.230887259,-1891.103793012
gdb_35565,C#CC1CC2CCOC12,2.79115,1.50316,1.25347,1.8106,80.1,-0.2383,0.0495,0.2878,1067.3628,0.160355,-385.852654,-385.844745,-385.8438,-385.885266,31.067,-1889.535648021,-1901.4602015481,-1912.128482057,-1760.7450733521
gdb_60271,CC(C)CC1COCO1,3.77596,0.86426,0.74601,1.2194,82.02,-0.2523,0.0851,0.3374,1588.4573,0.205241,-425.434602,-425.4246,-425.423656,-425.470883,36.161,-2117.3521629621,-2131.5169236191,-2144.557815657,-1963.8659715981
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_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_19707,CN1C2C3COC2C13,5.48884,1.81267,1.64312,0.3636,67.89,-0.215,0.0877,0.3027,822.3903,0.143658,-363.783056,-363.776768,-363.775824,-363.813107,25.448,-1601.106156243,-1612.269541353,-1621.75308487,-1486.213023397
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_32652,CCn1cncc1C#N,2.10284,1.76849,1.03359,3.9521,78.01,-0.248,-0.0327,0.2153,1127.0478,0.126451,-396.989224,-396.981035,-396.980091,-397.022689,29.381,-1666.097890882,-1675.1798286391,-1684.069748642,-1557.230726963
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_34791,C#CC1N2CC1(C2)C#N,2.35575,1.5785,1.10989,2.2071,77.16,-0.2633,-0.0052,0.2581,1079.6523,0.112779,-379.56346,-379.555826,-379.554881,-379.595694,29.219,-1547.8739402641,-1556.4162202811,-1564.71251677,-1445.227900571
gdb_78780,CC1C2C3C2C(C)(C)C13,2.51844,1.66664,1.28718,0.2683,88.79,-0.2446,0.0882,0.3329,1114.7618,0.205325,-351.108918,-351.100009,-351.099065,-351.141766,35.806,-2186.3342273321,-2201.1861103441,-2214.227002382,-2031.2058449151
gdb_106152,COC12C3CC1OC23C,2.51615,1.59657,1.25469,2.2787,75.79,-0.2278,0.0846,0.3124,1087.4214,0.157744,-422.949022,-422.940462,-422.939518,-422.982125,32.363,-1813.3315825701,-1824.8470002291,-1835.515908247,-1684.5930911481
gdb_76804,CC1C(C)C23CC(C2)C13,2.62701,1.53635,1.27464,0.4406,91.26,-0.2258,0.0789,0.3046,1131.5703,0.206325,-351.041396,-351.032964,-351.03202,-351.073749,34.395,-2143.9635646341,-2159.1147694391,-2172.155661477,-1988.5245652621
gdb_8472,CC12CC1(O)C(=O)C2,3.02405,2.01211,1.54552,3.3974,66.37,-0.2337,-0.0076,0.2261,866.8526,0.128647,-383.732205,-383.724263,-383.723319,-383.76415,29.716,-1581.4676345791,-1590.7045670591,-1599.595114571,-1474.500567912
gdb_83793,CC1C2OCC3NC3C12,2.59672,1.71011,1.45362,2.66,78.47,-0.2285,0.0682,0.2967,1006.6671,0.173305,-403.106091,-403.098408,-403.097464,-403.137896,30.922,-1899.6228551961,-1912.577150992,-1923.839055015,-1763.332292959
gdb_23433,CCC1C2N1CC2=NO,3.24685,1.01025,0.93498,1.228,80.5,-0.2273,0.0022,0.2295,1338.8881,0.158347,-419.116669,-419.107744,-419.1068,-419.150576,33.526,-1757.6564740541,-1768.9422234191,-1779.6111314371,-1629.0623097021
gdb_35970,N#CC1CCCCCO1,2.96474,1.18462,0.91139,5.0619,79.59,-0.2714,0.0219,0.2933,1290.8584,0.172823,-403.165415,-403.156807,-403.155863,-403.199064,32.349,-1936.849199112,-1949.2230490831,-1960.484953106,-1801.7157634711
gdb_106625,CCC12CCC(O1)C2C,2.25716,1.60832,1.17973,1.486,84.83,-0.2398,0.0846,0.3244,1183.2048,0.206415,-388.288495,-388.279551,-388.278606,-388.321731,35.264,-2162.3445582621,-2177.1738509501,-2190.214115479,-2007.2036256651
gdb_35464,N#CC1CC2CC1C=C2,3.20418,1.46658,1.37577,4.1678,79.14,-0.2527,0.0039,0.2566,998.4812,0.151496,-364.84046,-364.833558,-364.832614,-364.871704,28.141,-1869.955484694,-1881.62338704,-1891.699299053,-1746.939875352
gdb_123063,C1CC(C1)COCCO,4.51345,0.61599,0.5958,2.1904,83.76,-0.2596,0.0813,0.3409,1960.4522,0.205404,-425.402853,-425.392788,-425.391844,-425.4393,36.301,-2097.4293797211,-2111.554607311,-2124.595499349,-1944.047354851
gdb_27487,CC1=NC(=N)NC(=O)O1,2.05496,1.97534,1.01349,2.8046,68.25,-0.2671,-0.0482,0.2189,1094.7969,0.102146,-470.090784,-470.083034,-470.08209,-470.123522,28.171,-1456.81861931,-1464.397673012,-1472.101601005,-1360.354170776
gdb_57988,CC(O)C(=O)NCC#C,3.5353,0.8131,0.70719,3.7605,75.58,-0.2587,0.0122,0.2709,1579.2906,0.144744,-439.081732,-439.071407,-439.070463,-439.118669,36.533,-1748.004130616,-1757.522814637,-1767.59872665,-1628.048882667
gdb_81715,CC1C2CC2(C#C)C1=O,3.16885,1.29394,1.02865,3.2247,82.04,-0.2389,-0.0173,0.2216,1174.301,0.133844,-384.652753,-384.644042,-384.643098,-384.685961,32.849,-1764.4385913261,-1774.0827771471,-1783.565693155,-1649.3929737931
gdb_109234,CN1C2CC=C(CO)C12,2.96035,1.20211,1.0763,1.3613,80.84,-0.2176,0.0194,0.237,1214.5242,0.170716,-403.118827,-403.109928,-403.108984,-403.152413,33.54,-1907.61480982,-1919.8060546721,-1931.067958695,-1772.4418411121
gdb_126240,CCc1c(cn[nH]1)NC,2.12531,1.40322,0.90701,2.7627,83.23,-0.1845,0.0291,0.2135,1336.0369,0.172391,-399.345056,-399.335486,-399.334541,-399.380398,34.583,-1888.700433542,-1900.4699923461,-1911.73126886,-1754.269180472
gdb_48622,O=CC12CC(C1)OC=N2,3.75585,1.44903,1.24385,2.2833,68.3,-0.2513,-0.0389,0.2124,986.1848,0.125394,-437.887231,-437.880102,-437.879158,-437.919235,27.431,-1626.2956225211,-1636.0427198181,-1644.932639821,-1516.615834447
gdb_112179,CCC1NC(=O)C1(C)O,2.47312,1.20063,0.99717,2.7692,76.21,-0.2394,0.0255,0.265,1292.4924,0.168783,-440.314535,-440.304411,-440.303467,-440.349381,37.0,-1893.747488429,-1905.1694072471,-1916.43131127,-1759.109157389
gdb_73486,OC12CCC3CC1CC23,2.43556,2.12309,1.54579,1.2915,80.29,-0.2515,0.0763,0.3277,948.914,0.186272,-387.092819,-387.085816,-387.084871,-387.123538,30.419,-2039.8987270921,-2054.1689092611,-2066.02318178,-1896.549316114
gdb_123339,C#CCCc1cnno1,7.17874,0.73144,0.69031,3.5364,74.31,-0.2708,-0.0417,0.2291,1540.7781,0.111212,-416.756019,-416.747653,-416.746709,-416.790245,29.752,-1532.030593032,-1540.1129089521,-1548.4098329501,-1430.3785275951
gdb_16734,N#CC1OC2CC2O1,4.05078,1.84029,1.79909,3.8909,56.53,-0.2654,0.0076,0.273,764.0315,0.095868,-398.572435,-398.566025,-398.565081,-398.603134,23.923,-1332.948970219,-1340.480960746,-1347.592520243,-1244.948363077
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_119294,CNCC1(CCO1)C#N,2.29617,1.23718,0.95274,4.8623,77.02,-0.2319,0.0089,0.2408,1314.2463,0.158812,-419.185149,-419.175605,-419.174661,-419.220274,33.742,-1800.6282903741,-1811.5256116681,-1822.194519686,-1672.7984319841
gdb_60849,CC1CC1(O)C(O)C=O,3.2043,1.07076,0.95603,2.2809,72.7,-0.2516,-0.0354,0.2163,1288.2813,0.155842,-460.155612,-460.145795,-460.144851,-460.190226,36.218,-1806.2928141171,-1817.0188254541,-1827.6877334721,-1678.246465122
gdb_23867,CC(C)(C(F)(F)F)N,2.5567,1.80645,1.78781,0.899,53.21,-0.2555,0.0766,0.3321,852.5273,0.125618,-511.441709,-511.432971,-511.432027,-511.474486,32.393,-1451.043026474,-1459.7792067721,-1468.6697542841,-1344.295587957
gdb_91341,CC1CC2OC(C)=NC12,2.98835,1.39154,1.16319,1.1158,79.41,-0.2359,0.026,0.2619,1148.3799,0.171688,-403.172428,-403.16402,-403.163076,-403.205508,32.124,-1941.2499197291,-1953.7492715,-1965.011175523,-1805.759431467
gdb_109953,COC1C(C)OC11CC1,2.26376,1.46584,1.04982,2.1314,79.69,-0.2252,0.0749,0.3001,1235.537,0.180209,-424.184921,-424.175321,-424.174377,-424.219605,35.487,-1961.017708247,-1973.657622034,-1985.512522062,-1819.9003467821
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_71496,OC12CC3C1C=CC3C2,2.91621,1.78719,1.65557,1.3693,78.36,-0.2277,0.0169,0.2446,912.3538,0.162169,-385.878832,-385.872121,-385.871177,-385.909332,29.079,-1905.962578623,-1918.638887932,-1929.30779595,-1775.846704946
gdb_112046,CCC1N=COC11CC1,2.5599,1.43179,1.03892,1.5456,79.63,-0.2344,0.0226,0.257,1210.1079,0.171139,-403.154189,-403.145539,-403.144594,-403.188069,32.704,-1929.804783078,-1942.152277671,-1953.413554185,-1794.816302016
gdb_89589,OC1CC2(C1)CCOC2,4.09545,0.98469,0.94907,2.1831,78.13,-0.2389,0.072,0.3109,1310.5236,0.183201,-424.215775,-424.207068,-424.206124,-424.249756,33.101,-1980.3788709331,-1993.5791502571,-2005.434050285,-1838.820370641
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_62218,CC(OCCC#N)C=O,5.82682,0.57365,0.53795,1.3544,74.24,-0.2671,-0.0397,0.2274,1941.9146,0.144022,-439.100703,-439.09032,-439.089376,-439.137852,34.803,-1759.9086038551,-1769.390892354,-1779.466804367,-1640.086387814
gdb_113962,OCC1NC1CC1CO1,5.16979,0.66561,0.63917,1.0376,76.31,-0.2493,0.0713,0.3207,1754.5517,0.170576,-440.225256,-440.2158,-440.214856,-440.261063,33.986,-1837.724112418,-1849.5652072481,-1860.827111271,-1703.688817527
gdb_86480,OC1CC(C1)(C#C)C#N,2.31651,1.30776,0.96436,2.6997,75.41,-0.2781,0.0073,0.2854,1212.2624,0.122539,-400.708418,-400.699554,-400.69861,-400.74202,33.123,-1650.7647084671,-1659.4237051581,-1668.313625161,-1542.3437034471
gdb_59473,CC(C)N1CC1C1CN1,3.02936,1.01537,0.83758,0.5934,87.65,-0.2211,0.0757,0.2968,1464.9312,0.205054,-384.414656,-384.404748,-384.403803,-384.449708,37.124,-2080.636611372,-2094.8603578751,-2107.900622404,-1926.275044953
gdb_109623,CNC1C(C)C1(O)C#N,2.60731,1.10823,0.99349,4.6212,78.12,-0.223,0.011,0.234,1296.8009,0.157316,-419.188126,-419.177891,-419.176947,-419.22316,36.709,-1802.4963846671,-1812.960097242,-1823.62900526,-1674.609422958
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_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_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_76533,CC1N(C)C11CCC1=O,2.51748,1.2297,1.19046,3.9709,82.13,-0.2212,-0.0229,0.1984,1203.0247,0.168687,-403.12834,-403.118845,-403.117901,-403.162661,34.894,-1913.584302937,-1925.4015524251,-1936.663456448,-1778.8725533441
gdb_50114,O=CN1CC1CCC#C,3.27145,0.79582,0.69837,3.3118,79.98,-0.2545,-0.0016,0.2529,1595.3083,0.145501,-401.907171,-401.897714,-401.89677,-401.942415,33.748,-1775.14138483,-1785.2053741721,-1795.281286185,-1654.379787816
gdb_54531,NC(=O)C12CCCC1N2,3.21182,1.32387,1.09929,2.9987,75.18,-0.2342,0.0291,0.2632,1141.2707,0.161922,-419.242696,-419.234523,-419.233578,-419.275414,31.973,-1836.7395507971,-1848.49718693,-1859.165467439,-1707.399278244
gdb_19791,CC1C2OC2C2CN12,3.0859,2.63769,1.86968,1.0269,66.41,-0.224,0.0704,0.2944,765.591,0.143543,-363.82008,-363.813521,-363.812576,-363.850425,26.28,-1624.3390494591,-1635.33237963,-1644.815295638,-1509.630404259
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_128550,COc1c(onn1)C#C,2.53989,1.50624,0.95121,3.0628,73.69,-0.2366,-0.0634,0.1732,1149.5548,0.08733,-452.674579,-452.666473,-452.665529,-452.707813,28.733,-1344.593027223,-1351.060762486,-1358.1716944741,-1255.4334109581
gdb_13563,CC1CC1C(O)C=O,4.09158,1.2608,1.06082,2.4069,69.38,-0.2626,-0.0348,0.2278,1125.6665,0.151747,-384.936214,-384.927456,-384.926511,-384.969896,31.65,-1709.1424982461,-1719.6444888701,-1729.720400883,-1589.8944529401
gdb_40591,C1CN1C1C2C3CC2C13,4.82331,1.17638,1.12049,1.0766,83.47,-0.222,0.0944,0.3165,1153.6056,0.172385,-365.895082,-365.887873,-365.886929,-365.926844,29.247,-1903.888661378,-1917.1410239491,-1928.402927972,-1767.827139926
gdb_106209,CCC12C=CC3C1CN23,2.82247,1.74035,1.32539,1.5298,82.76,-0.2118,-0.0046,0.2072,1031.8515,0.172026,-365.933823,-365.926239,-365.925295,-365.965694,30.945,-1928.1989875471,-1941.2160342431,-1952.477938266,-1792.2058645761
gdb_29548,CC1=CCc2c1coc2,3.10237,1.58902,1.06459,1.1174,81.89,-0.2039,-0.001,0.2028,1097.0051,0.137913,-384.732793,-384.725527,-384.724583,-384.76429,28.727,-1814.6644116861,-1825.2153480121,-1834.69826402,-1698.5451262541
gdb_75126,NC1=NCC(=N)OCO1,3.47343,1.32576,1.01889,3.7905,68.84,-0.2381,0.0087,0.2468,1123.5889,0.126104,-471.215579,-471.207426,-471.206482,-471.248722,30.296,-1534.785985051,-1543.889258114,-1552.779178117,-1425.20471589
gdb_132483,FC1=NC=C(F)C(=N)O1,3.25905,1.40392,0.98123,0.9034,58.31,-0.2483,-0.0624,0.1859,1032.0544,0.065076,-537.956482,-537.949719,-537.948775,-537.988065,25.002,-1191.6941842831,-1197.226931136,-1203.151871114,-1114.787936261
gdb_16123,N#CC12CN1CCC2,4.32379,1.6852,1.46681,5.0116,69.02,-0.2584,0.0193,0.2776,878.7751,0.132983,-342.784888,-342.778133,-342.777189,-342.815669,26.147,-1590.32743415,-1600.3092198131,-1609.199767325,-1482.525780513
gdb_29109,c1c(oc(=O)c(=O)o1)N,3.1323,1.49716,1.01851,5.031,59.73,-0.258,-0.0777,0.1803,1052.6111,0.0767,-509.80398,-509.796156,-509.795212,-509.837592,27.648,-1301.3884050641,-1307.143917612,-1313.661853595,-1218.947527662
gdb_99300,CNC(=O)NCC1CN1,3.98092,0.85504,0.7792,3.915,77.39,-0.2298,0.0544,0.2842,1529.1391,0.171762,-436.474241,-436.464208,-436.463264,-436.510057,35.474,-1833.089330944,-1844.567725572,-1855.829629595,-1698.699493468
gdb_94345,OC1CCC11OC1C#N,2.96979,1.30806,1.07253,4.6177,70.27,-0.2741,-0.0098,0.2643,1124.3164,0.123116,-437.857385,-437.849022,-437.848078,-437.890585,30.933,-1607.5669889071,-1616.539740098,-1625.429660101,-1498.6377015971
gdb_106172,CCC12C3COC1CN23,3.1497,1.36236,1.33409,0.8479,77.49,-0.2288,0.0834,0.3122,1086.288,0.172351,-403.107238,-403.099335,-403.09839,-403.139804,30.858,-1900.3426080191,-1913.1588518351,-1924.420128349,-1764.5295801311
gdb_75834,CC1C(=O)NC2CC12C,2.50581,1.59491,1.19486,3.5447,78.6,-0.2357,0.0266,0.2622,1105.4883,0.171477,-403.192853,-403.184162,-403.183218,-403.225725,33.827,-1954.066791054,-1966.388557778,-1977.650461801,-1818.44578092
gdb_43550,O=C1OC(C#N)C11CC1,2.48436,1.52938,1.10322,4.148,67.03,-0.2958,-0.0207,0.2752,1065.3432,0.1007,-436.701942,-436.694203,-436.693259,-436.734633,28.076,-1510.367727334,-1517.954938653,-1525.658866646,-1414.489999715
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_108989,CCC1=CC2CC1(O)C2,2.67922,1.44501,1.1807,1.2939,84.02,-0.2169,0.0185,0.2354,1152.4318,0.182418,-387.065532,-387.056745,-387.055801,-387.098935,34.376,-2022.7758890091,-2035.9265951221,-2047.78149515,-1881.1107121871
gdb_16534,OC1C(O)C2CCC12,2.86954,2.24514,1.75616,1.8807,66.32,-0.247,0.0491,0.2962,825.3321,0.154934,-384.905694,-384.898302,-384.897358,-384.937516,28.871,-1689.990923566,-1701.350091484,-1711.426631006,-1569.57571152
gdb_102738,OCC(CC1CC1)C#C,2.53012,1.02626,0.78098,1.9332,85.13,-0.2513,0.0548,0.3061,1485.274,0.180967,-387.036881,-387.026924,-387.02598,-387.071839,37.291,-2004.79712865,-2017.213649233,-2029.068549261,-1864.107728323
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_67680,CC12C3CC=C1COC23,2.18002,2.13795,1.64141,1.1551,80.68,-0.2193,-0.0196,0.1997,942.6567,0.160744,-385.838178,-385.830863,-385.829919,-385.869426,29.777,-1880.4518277371,-1892.7491216101,-1903.418029628,-1750.805330792
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_125980,CC1CN1C1=NON=N1,3.7934,1.2543,1.09205,3.9386,67.85,-0.2574,-0.0624,0.195,1095.7347,0.112187,-450.042833,-450.035199,-450.034255,-450.075598,27.777,-1414.457996756,-1422.998394246,-1431.295318244,-1311.272926832
gdb_13244,C1CC(C1)C#CC=O,7.35031,0.7946,0.75941,4.0298,78.45,-0.2615,-0.0573,0.2042,1465.7659,0.12976,-346.573231,-346.564952,-346.564007,-346.608273,28.32,-1618.3858715761,-1627.4119610321,-1636.301881035,-1513.618223954
gdb_18039,C1NC2COC=NC12,3.96562,2.15648,1.57265,1.7485,64.14,-0.2209,0.02,0.2409,800.5796,0.134284,-379.899752,-379.893379,-379.892435,-379.930476,24.467,-1525.729775163,-1535.950641755,-1544.841189267,-1417.636329841
gdb_59634,CC(O)C1CCC(C)=C1,2.67888,1.13129,1.01445,1.5963,88.3,-0.2321,0.0215,0.2536,1344.4555,0.205349,-388.3175,-388.307614,-388.30667,-388.352009,37.528,-2180.545456807,-2194.783636017,-2207.824528055,-2026.203343167
gdb_131870,c1c(nn[nH]1)OCCO,5.65117,0.80448,0.73621,3.6069,67.78,-0.2321,-0.0066,0.2255,1480.5702,0.125267,-471.183646,-471.175313,-471.174368,-471.217919,29.759,-1514.7477401541,-1523.7380615971,-1532.627354091,-1405.875556163
gdb_131135,OC(C=O)C1=NON=C1,3.94662,1.06917,0.95478,1.8287,60.05,-0.2908,-0.0668,0.224,1166.9087,0.08804,-489.840058,-489.832414,-489.83147,-489.873495,26.907,-1311.7567362711,-1318.513753183,-1325.624685171,-1222.468480661
gdb_7692,CC1OC2C1C2(C)C,4.18553,1.4867,1.37898,1.5599,75.46,-0.2278,0.0877,0.3155,1015.7779,0.175372,-348.974477,-348.96599,-348.965046,-349.006632,32.601,-1869.486107962,-1881.935886522,-1893.198418054,-1736.164918313
gdb_118520,CCCC(CC#C)OC,3.10911,0.77176,0.65527,0.6997,89.17,-0.2397,0.05,0.2897,1787.4509,0.201824,-388.254986,-388.24339,-388.242445,-388.293357,40.671,-2141.317359181,-2154.4824980011,-2167.52276253,-1989.3986852991
gdb_104982,CC(C)(O)C1(CO)CO1,2.47382,1.28136,1.12273,0.6988,73.46,-0.263,0.0711,0.3341,1203.8953,0.179721,-461.344226,-461.334181,-461.333237,-461.378577,38.451,-1924.3071767291,-1936.667221502,-1948.52212153,-1782.724831095
gdb_83808,CC1=CCOC2C(O)C12,2.18566,1.81155,1.27284,1.9782,77.15,-0.2215,0.0134,0.2349,1061.6785,0.159566,-423.011125,-423.002864,-423.00192,-423.043723,32.198,-1852.3017739971,-1864.004816847,-1874.673724865,-1723.24639053
gdb_119019,CCCC1(CC#N)CO1,1.85845,1.19582,0.83143,2.3082,79.06,-0.2825,0.0262,0.3087,1447.4074,0.169194,-403.151977,-403.142052,-403.141108,-403.188083,35.422,-1928.4167331701,-1939.9641537881,-1951.226057811,-1794.8250871421
gdb_45698,O=C1NC=C2CCC2O1,3.8518,1.40594,1.08214,4.4287,72.75,-0.222,-0.0045,0.2175,1069.753,0.126643,-437.916958,-437.909825,-437.908881,-437.948623,27.782,-1644.9495825641,-1654.6941698251,-1663.584089828,-1535.057068939
gdb_122443,CCCOC1CC1(C)C,4.2986,0.65918,0.62884,0.8395,91.5,-0.2388,0.0916,0.3304,1954.0292,0.225936,-389.483928,-389.472628,-389.471683,-389.520883,41.004,-2284.637904745,-2299.765891717,-2313.992148256,-2118.459716347
gdb_13560,CC(C=O)C1NC1C,2.75807,1.52804,1.11282,2.9533,72.44,-0.2463,-0.0212,0.2251,1112.2533,0.163415,-365.05055,-365.041247,-365.040303,-365.085475,32.736,-1768.618428775,-1779.666979738,-1790.336515265,-1643.412813023
gdb_91585,CC1OC2CC12NC=O,2.8749,1.25044,1.08743,2.9978,73.03,-0.2326,0.0199,0.2524,1164.7524,0.146465,-439.065785,-439.057035,-439.05609,-439.099867,32.288,-1737.9972445931,-1748.5042552891,-1758.579539793,-1616.2504584491
gdb_6261,CC(C)NC(=O)C#C,4.03455,1.06713,1.03457,3.6435,73.75,-0.2557,-0.0227,0.233,1221.3426,0.139554,-363.865598,-363.856155,-363.855211,-363.901323,33.336,-1652.902004121,-1662.085598336,-1671.569141853,-1541.569357341
gdb_127674,Cn1c(ncn1)NC=N,3.54619,1.12818,0.86058,1.801,76.68,-0.2232,-0.0013,0.222,1284.3414,0.126489,-430.278182,-430.269513,-430.268569,-430.312887,29.873,-1549.870673902,-1558.650152321,-1567.540072324,-1441.165407305
gdb_52119,O=CNCC12CCC1O2,4.1425,0.91211,0.83298,2.3983,73.71,-0.2517,0.0277,0.2795,1388.2084,0.147396,-439.073105,-439.064459,-439.063514,-439.108028,31.334,-1742.590610473,-1753.1628821051,-1763.238166609,-1621.371559398
gdb_98126,CNC(=N)C(=O)OC=N,4.76471,0.83581,0.71423,2.8777,71.88,-0.2343,-0.0614,0.1729,1529.2279,0.122871,-471.236981,-471.22695,-471.226006,-471.274021,33.277,-1548.215932669,-1556.14074383,-1565.030663833,-1441.080066081
gdb_8230,C1C(CO1)NC(=O)N,5.69446,1.0344,1.00221,3.6225,62.28,-0.2496,0.0503,0.2999,1170.8382,0.131172,-417.071108,-417.062913,-417.061969,-417.104857,29.078,-1496.581354604,-1505.658272289,-1514.548819801,-1390.130100335
gdb_113927,CCC1CC1CC(C)C,3.34448,0.69841,0.63894,0.1644,97.16,-0.2602,0.0877,0.3479,1944.7725,0.250468,-353.560256,-353.548863,-353.547919,-353.597462,42.087,-2468.867644546,-2485.7150061781,-2501.127882236,-2289.7320228071
gdb_43579,O=C1CC(C#C)C2CN12,3.52187,1.26139,1.05064,3.5112,74.12,-0.2525,-0.0148,0.2377,1118.2972,0.124063,-400.718764,-400.710913,-400.709969,-400.751598,29.89,-1657.2569165811,-1666.551579889,-1675.441499892,-1548.353984649
gdb_1357,CC1(C)C(O)C1O,3.39543,2.24911,2.0787,1.9606,60.43,-0.2271,0.0562,0.2832,750.2223,0.146016,-346.833711,-346.825409,-346.824464,-346.865542,30.591,-1548.668994167,-1558.567948642,-1568.051492159,-1437.386548107
gdb_56071,C(C=O)N=COC(=O)N,6.29932,0.55504,0.53357,4.5137,68.5,-0.2497,-0.0259,0.2238,1954.0548,0.109132,-491.128729,-491.118639,-491.117695,-491.166484,32.792,-1492.557766896,-1499.557002282,-1507.85392628,-1392.608133376
gdb_76556,CC1N(C)C11COC1C,2.49489,1.23568,1.13199,1.8923,82.89,-0.2246,0.074,0.2986,1255.3984,0.191857,-404.303384,-404.293348,-404.292404,-404.338097,36.848,-2023.083368419,-2036.338241026,-2048.786137059,-1875.246640582
gdb_103174,CCC1(C)C(C)CC1O,1.83412,1.43898,1.13943,1.4528,88.13,-0.2476,0.0673,0.3148,1294.3659,0.227322,-389.49154,-389.480898,-389.479954,-389.526144,41.038,-2289.4145032531,-2304.9553911471,-2319.182275195,-2121.7610411961
gdb_10313,COC(C#N)C(C)N,2.47655,1.74787,1.09404,4.3617,69.12,-0.253,0.0274,0.2804,1097.0902,0.152029,-381.116159,-381.10642,-381.105475,-381.150682,33.927,-1661.184495412,-1671.070272198,-1681.146184211,-1542.103995009
gdb_23505,ON=C1CN2C3CC2C13,5.07122,1.18035,1.07852,0.9817,77.08,-0.2346,0.0092,0.2438,1112.9272,0.137485,-417.902948,-417.895992,-417.895047,-417.934225,28.169,-1623.887242979,-1634.631452077,-1644.113740576,-1507.013691729
gdb_123274,C#CC#Cc1ccn[nH]1,9.47484,0.68103,0.63536,1.386,97.87,-0.2289,-0.0507,0.1782,1629.2782,0.090392,-378.442212,-378.434514,-378.43357,-378.47489,28.373,-1472.132348946,-1478.8573628991,-1485.968294887,-1383.1358850211
gdb_105977,COC12C3C4C1C4(C)C23,4.16896,1.18997,1.16249,1.0193,79.5,-0.2016,0.0819,0.2834,1157.3052,0.157007,-385.766476,-385.758077,-385.757133,-385.79939,32.381,-1835.4581774191,-1847.075251536,-1857.744159554,-1706.8571104681
gdb_40364,C1OC1C12CC(C1)OC2,3.71715,1.24062,1.17733,2.2626,74.54,-0.2404,0.0854,0.3257,1105.7427,0.160716,-422.975143,-422.967768,-422.966823,-423.007372,29.291,-1829.7227451591,-1841.9817609831,-1852.650041492,-1700.435810871
gdb_78994,OC1C2C3C4N3C1C24O,3.05417,1.80154,1.4746,1.5231,66.01,-0.2201,0.05,0.2701,894.6362,0.124475,-437.784523,-437.777462,-437.776517,-437.815687,28.447,-1561.845428149,-1571.635196058,-1580.524488552,-1451.6385325151
gdb_123791,c1c(nn[nH]1)NC2CC2,5.50803,0.93356,0.82632,4.0175,75.16,-0.2035,0.0069,0.2104,1354.9697,0.138301,-414.16326,-414.155434,-414.15449,-414.196458,29.45,-1626.360255948,-1636.5579047071,-1646.040820715,-1510.331959321
gdb_12742,OC1CC2OCC12O,2.63233,2.21349,1.82361,1.0044,59.6,-0.2458,0.0593,0.305,805.9634,0.129345,-420.82857,-420.820858,-420.819914,-420.861062,28.711,-1505.2616866011,-1514.642318642,-1523.532866154,-1398.381843685
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_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_79297,OC1C2C3OC1C(O)C23,2.70346,1.76642,1.51958,2.0821,64.92,-0.2356,0.0657,0.3013,917.0038,0.138,-458.946096,-458.939089,-458.938145,-458.97718,28.725,-1675.1622583871,-1685.8744645261,-1695.3573805341,-1558.271764394
gdb_21133,CN=C1NN=CC=C1,5.05648,1.64746,1.2524,1.4358,74.45,-0.2061,-0.0525,0.1536,935.6419,0.121075,-358.850669,-358.843691,-358.842746,-358.881789,26.136,-1483.001432335,-1491.954103238,-1500.251027236,-1381.789878216
gdb_17706,CC1C2C3C(O)C2C13,5.84792,1.44082,1.40181,1.6441,71.73,-0.2513,0.0724,0.3237,945.4759,0.153994,-347.726747,-347.719674,-347.71873,-347.757589,28.188,-1714.375923306,-1725.9358941041,-1736.012433626,-1593.6017761121
gdb_80251,OC1C2OC(=N)C1C2O,2.47511,1.66328,1.30832,3.3705,65.81,-0.2536,0.0171,0.2707,991.5939,0.125078,-474.999496,-474.991926,-474.990982,-475.031234,29.85,-1560.0670676431,-1569.536805962,-1578.426725965,-1449.964338503
gdb_12862,OC12CCC1OCC2,2.87262,2.29899,1.78739,2.4647,66.2,-0.2413,0.0715,0.3128,819.0138,0.154784,-384.933756,-384.92653,-384.925586,-384.965127,28.352,-1707.6000811241,-1719.0634155361,-1729.139955058,-1586.901862519
gdb_84425,CC1C=CN(C=O)C1C,3.32496,1.17427,0.9454,4.0452,84.17,-0.2102,-0.0022,0.208,1274.2614,0.171159,-403.191776,-403.182804,-403.18186,-403.225444,33.83,-1953.390963861,-1965.536400556,-1976.798304579,-1818.269450891
gdb_94228,OC1CCC1(O)CC#N,3.22296,1.0858,0.9858,2.0794,71.97,-0.2655,0.0199,0.2854,1233.6494,0.146489,-439.089984,-439.080863,-439.079918,-439.123925,34.166,-1753.1823348841,-1763.456539741,-1773.531824245,-1631.3470699711
gdb_69794,CC12NC1C1OC1C2=O,2.63032,1.91982,1.30987,3.9885,68.0,-0.2334,-0.0433,0.19,959.3502,0.124076,-437.850135,-437.842624,-437.84168,-437.881959,28.953,-1603.0175486571,-1612.524937516,-1621.414857519,-1493.224808963
gdb_97852,CCC#CC1COC=N1,5.32435,0.66612,0.63783,1.6746,82.24,-0.2495,0.018,0.2674,1791.2222,0.147822,-401.935534,-401.926274,-401.92533,-401.972685,31.864,-1792.9394225971,-1803.1270312121,-1813.202943225,-1673.3744852461
gdb_15865,CC1CC(O)C1C#N,2.56241,2.08445,1.35133,3.619,68.04,-0.2763,0.0223,0.2986,937.8222,0.142086,-363.871888,-363.863753,-363.862808,-363.904289,30.183,-1656.8490357311,-1666.853411718,-1676.336327726,-1543.430549035
gdb_107957,CC12CC3C1OC23CO,2.74741,1.38664,1.32444,2.1919,75.35,-0.2372,0.0696,0.3067,1081.5246,0.157887,-422.936929,-422.9285,-422.927556,-422.969826,32.524,-1805.7431162331,-1817.340737571,-1828.009645589,-1676.8753579571
gdb_73931,CC1=C(CCC1)C1CN1,2.5832,1.30797,0.93888,1.8965,89.34,-0.2266,0.0221,0.2487,1313.6519,0.195447,-367.2079,-367.198766,-367.197822,-367.242047,34.347,-2099.8421518261,-2113.6636650601,-2126.111561093,-1951.9062775671
gdb_84001,CC12OCCCC1C2O,2.13106,1.69119,1.3733,2.3248,77.57,-0.2309,0.0705,0.3015,1079.1083,0.183335,-424.216867,-424.208204,-424.20726,-424.249823,33.942,-1981.0641107611,-1994.2920004811,-2006.146900509,-1838.8624137441
gdb_54612,CC1=C(COC1)C(=O)N,2.50118,1.43209,0.92758,1.6802,77.43,-0.2376,-0.03,0.2076,1228.606,0.146944,-439.13085,-439.121446,-439.120502,-439.165692,33.456,-1778.8261176781,-1788.922737488,-1798.998649501,-1657.556238374
gdb_92684,OC1CC=C(C#N)C1O,3.38466,1.16757,0.9586,4.1073,73.82,-0.2695,-0.0508,0.2186,1190.7915,0.123973,-437.900007,-437.891289,-437.890345,-437.933447,31.866,-1634.3126775051,-1643.0626630011,-1651.952583004,-1525.5339923551
gdb_49275,O=CC1=CCCC1C#C,2.01613,1.64805,1.05639,3.6472,82.31,-0.2495,-0.0585,0.191,1156.7541,0.135079,-384.683131,-384.674582,-384.673638,-384.716675,31.572,-1783.5010597281,-1793.246902007,-1802.729818015,-1668.6662852191
gdb_15679,CCC1CCCC1=O,3.33816,1.61687,1.16883,2.6747,74.79,-0.2323,-0.0134,0.2189,1073.9234,0.177505,-349.051218,-349.042914,-349.04197,-349.084234,31.097,-1917.6417761311,-1930.2063888381,-1941.46892037,-1784.860871731
gdb_26991,Cc1ccoc1CC#C,2.95248,1.24698,0.95611,0.6625,80.39,-0.2136,0.0202,0.2338,1227.7201,0.134571,-384.689881,-384.680949,-384.680004,-384.724526,32.509,-1787.7367454781,-1797.2422518101,-1806.724540309,-1673.5928583781
gdb_86069,CC1CC(C)=C(C1)C=O,2.23353,1.26887,0.83834,3.7954,89.15,-0.2405,-0.0482,0.1923,1405.8376,0.181568,-387.137113,-387.127604,-387.12666,-387.17141,35.227,-2067.6936107381,-2080.3912553531,-2092.246155381,-1926.5894269621
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_49458,N=C1OC2C(O1)C2C=O,3.13923,1.30467,1.1699,3.9517,63.82,-0.2584,-0.0399,0.2185,1049.8984,0.100589,-473.818512,-473.811184,-473.81024,-473.851009,26.917,-1446.840598701,-1454.6850887101,-1462.3890167031,-1350.585110664
gdb_124376,CC(=O)Oc1c[nH]nc1,5.05541,1.01237,0.84789,3.8712,68.99,-0.2316,0.0014,0.233,1292.0427,0.113053,-453.991765,-453.983503,-453.982559,-454.026173,29.092,-1543.2874769831,-1551.43442633,-1559.731350328,-1441.493594512
gdb_64240,CC1(C)OCC1OC=N,2.85521,1.04397,0.94167,3.0551,77.84,-0.2528,0.0169,0.2698,1343.853,0.16827,-440.270936,-440.26101,-440.260065,-440.306832,35.486,-1866.3887235381,-1877.934889138,-1889.196165652,-1732.409276948
gdb_3817,c1c(nn[nH]1)C#N,9.8387,2.01251,1.67076,6.2918,51.18,-0.2855,-0.0401,0.2453,652.2035,0.057746,-334.424572,-334.419394,-334.41845,-334.453624,18.221,-971.550849394,-976.300465015,-981.040668001,-911.288022579
gdb_59306,CC(C)C1NC(=O)C1O,2.75038,1.19764,0.92494,2.6599,76.03,-0.2494,0.0214,0.2707,1302.1796,0.169195,-440.309665,-440.299624,-440.29868,-440.344668,36.493,-1890.691519599,-1902.165521664,-1913.427425687,-1756.151707472
gdb_51816,O=CCC1CCC=CC1,3.78901,0.89798,0.76556,2.7806,84.78,-0.2437,-0.0201,0.2236,1490.4976,0.182918,-387.122302,-387.113393,-387.112449,-387.156773,33.212,-2058.399574939,-2071.473724954,-2083.328624982,-1917.404577729
gdb_42829,O=C1C2CC1N1CC1C2,2.52798,1.86082,1.66669,2.4205,74.54,-0.2185,-0.0207,0.1978,912.7638,0.150205,-401.925811,-401.918938,-401.917994,-401.956822,28.11,-1786.8381525901,-1798.523625188,-1808.599537201,-1663.4203099791
gdb_1803,CC1(CN1)C(N)=O,3.87991,2.6139,1.85218,2.9512,57.27,-0.2364,0.0292,0.2655,710.161,0.125383,-341.851447,-341.844091,-341.843147,-341.882603,27.263,-1399.266003866,-1407.980848858,-1416.279027874,-1300.570760837
gdb_63351,CC1(CC(=O)NC=C1)C,2.62133,1.39543,1.14272,3.0495,81.57,-0.217,-0.0034,0.2136,1155.7017,0.171391,-403.210257,-403.201435,-403.200491,-403.24327,34.528,-1964.9879576901,-1977.2275207351,-1988.489424758,-1829.4554263251
gdb_111882,OCC1C2CCCCN12,2.51373,1.29679,1.19259,2.7491,81.71,-0.2073,0.0655,0.2728,1188.625,0.196534,-404.320198,-404.311532,-404.310587,-404.353481,33.725,-2033.6343047451,-2047.7488646821,-2060.196133206,-1884.9002390381
gdb_40377,C1CC1C12OC1C1OC21,3.69451,1.28914,1.1737,3.3423,71.42,-0.2399,0.0437,0.2837,1084.9462,0.134514,-421.709673,-421.70226,-421.701316,-421.741909,29.194,-1663.4805508431,-1673.9386158371,-1683.4215318451,-1547.5689708901
gdb_88977,CC1CC1CN1CC1C,3.28539,0.84392,0.75285,1.0813,90.55,-0.2191,0.0859,0.305,1640.7014,0.216369,-368.371179,-368.360977,-368.360033,-368.406952,37.987,-2201.958573923,-2216.8870130331,-2230.520901076,-2041.6720675261
gdb_62561,CC1(O)C2(C)COC12C,1.83267,1.63964,1.58843,0.818,79.23,-0.2149,0.0655,0.2804,1085.9669,0.179313,-424.193994,-424.184023,-424.183078,-424.227737,37.837,-1966.711097404,-1979.1182053521,-1990.972477871,-1825.00324997
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_86577,CC1[NH2+]C(C1C)C([O-])=O,2.81944,1.16399,0.91647,5.3327,75.14,-0.2457,0.0189,0.2646,1310.7749,0.171002,-440.313025,-440.303759,-440.302815,-440.347418,34.295,-1892.7999498391,-1904.7602713791,-1916.0221754021,-1757.8773572221
gdb_77219,CC1C(CN1C=O)C#N,2.73304,1.08286,0.85618,3.8451,75.87,-0.2595,0.0053,0.2648,1328.2133,0.135573,-418.034668,-418.025634,-418.02469,-418.069435,31.629,-1706.5427284591,-1715.9829738551,-1725.4658898631,-1591.859183619
gdb_26576,Cc1cc[nH]c(=O)c1C,2.27442,1.8097,1.0205,3.8103,83.39,-0.2051,-0.0301,0.175,1147.4458,0.148297,-402.03796,-402.029143,-402.028199,-402.072586,32.34,-1857.2126594311,-1867.678254533,-1877.754166546,-1736.0632618551
gdb_93695,CC1CCC(C)(O)CO1,3.15378,1.16187,1.05944,1.8329,81.74,-0.2434,0.0765,0.3199,1277.2217,0.205683,-425.452494,-425.443133,-425.442188,-425.485734,37.257,-2128.5795539901,-2143.1465479161,-2156.186812445,-1973.1851077571
gdb_58588,CC(O)C1(C)CCCO1,2.50534,1.35266,1.19018,1.6256,80.77,-0.2471,0.0747,0.3218,1199.7224,0.205378,-425.4456,-425.43593,-425.434986,-425.479713,37.447,-2124.2535069441,-2138.626600589,-2151.667492627,-1969.406876068
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_15781,OC(CC#C)C1CN1,6.03101,1.08646,1.01413,2.3867,70.32,-0.2404,0.0379,0.2783,1153.3677,0.141118,-363.79721,-363.788685,-363.787741,-363.830368,31.362,-1609.9879186291,-1619.747566106,-1629.231109623,-1497.0444562461
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_17770,N=COC1C2CC1C2,6.38403,1.1964,1.16086,3.2693,71.81,-0.257,0.0238,0.2807,1065.2615,0.143255,-363.805745,-363.798627,-363.797683,-363.838101,26.538,-1615.343707944,-1625.986260584,-1635.469804101,-1501.896983343
gdb_81417,OC1C2CC1C(C=O)=C2,3.44235,1.19075,1.06221,4.3416,77.84,-0.2457,-0.058,0.1877,1148.9004,0.136391,-421.804511,-421.79688,-421.795936,-421.836678,29.642,-1722.9922493851,-1733.313517417,-1742.796433425,-1607.0373713111
gdb_67819,CC12C=CC3CC1OC23,2.57446,2.24198,1.58503,1.5471,78.33,-0.2319,0.0088,0.2407,904.6296,0.161698,-385.873518,-385.866824,-385.86588,-385.903978,28.825,-1902.6279957971,-1915.3149727591,-1925.983880777,-1772.4870217601
gdb_131792,C(CO)c1[nH]c(=O)[nH]n1,6.57956,0.75547,0.68339,3.1138,66.99,-0.2216,0.0213,0.2429,1548.3097,0.12516,-471.244991,-471.236072,-471.235128,-471.280087,31.326,-1553.2422797591,-1561.864880928,-1570.754800931,-1444.8865356751
gdb_50376,O=CC1CC2OCCC12,2.72434,1.52044,1.22169,1.9949,74.41,-0.2474,-0.0244,0.223,1062.2953,0.160298,-423.0294,-423.021511,-423.020566,-423.062774,29.815,-1863.7695009721,-1875.7059771701,-1886.374257679,-1735.2010644891
gdb_26707,c1(c(c(oc1N)N)O)O,2.33579,1.62322,0.9651,1.5237,66.23,-0.1696,0.0427,0.2123,1142.8012,0.112102,-491.087923,-491.078578,-491.077634,-491.121521,34.094,-1466.9516346421,-1474.418364233,-1482.715288231,-1364.393446209
gdb_17643,CC(N1CC1)C(N)=O,2.7343,1.82606,1.51641,3.07,68.62,-0.2202,0.0222,0.2425,934.2909,0.15297,-381.122384,-381.11342,-381.112475,-381.15611,32.305,-1665.0907389371,-1675.4628351981,-1685.538747211,-1545.5101138611
gdb_106461,CCC12CC(O1)C=C2C,2.43384,1.60541,1.1476,1.7738,83.08,-0.2218,0.0128,0.2346,1158.2835,0.181714,-387.059703,-387.050868,-387.049924,-387.092976,34.27,-2019.1181390481,-2032.2387247291,-2044.093624757,-1877.3713860561
gdb_76191,CN1C(C)(C)C1(C)C=O,2.09392,1.3608,1.14975,3.2038,84.46,-0.2275,-0.0208,0.2067,1237.7446,0.18978,-404.339301,-404.328227,-404.327283,-404.375149,39.878,-2045.621609172,-2058.2251274371,-2070.67302347,-1898.4971040501
gdb_47698,N=C1NCCOC(=O)N1,2.37614,1.68696,1.02687,3.5089,68.97,-0.2349,0.0085,0.2433,1102.789,0.127462,-471.250339,-471.242429,-471.241485,-471.283579,29.262,-1556.598197891,-1565.853955641,-1574.743875644,-1447.077797103
gdb_61843,CC(CC=O)C1CCC1,3.79088,0.77546,0.67967,2.8689,87.15,-0.2462,-0.0182,0.228,1685.8265,0.20413,-388.297095,-388.286957,-388.286013,-388.333167,36.72,-2167.7411356621,-2181.821182604,-2194.862074642,-2014.379818589
gdb_13513,CC1CCN1C(C)=O,3.17988,1.72943,1.21597,3.6559,73.3,-0.232,0.0326,0.2645,1034.0993,0.16443,-365.092339,-365.083314,-365.08237,-365.126536,31.691,-1794.841402376,-1806.064400841,-1816.733936368,-1669.178960072
gdb_48173,C1CC1COC(=O)C=O,3.90785,0.85889,0.80411,2.0534,70.1,-0.2641,-0.0832,0.1809,1446.2609,0.134039,-458.977561,-458.968419,-458.967475,-459.013012,31.732,-1694.906829072,-1704.279303496,-1713.762219504,-1580.756666882
gdb_102758,OCC(CC1CC1)C=O,2.72364,0.866,0.73444,2.8525,79.43,-0.2468,-0.0195,0.2273,1597.5063,0.180285,-424.215167,-424.204892,-424.203948,-424.251766,36.409,-1979.9973454611,-1992.213690673,-2004.068590701,-1840.0816637311
gdb_40534,C1CN1C1=NC2CC2O1,4.51843,1.2173,1.11463,1.5651,73.9,-0.226,0.0326,0.2586,1117.2392,0.137588,-417.97316,-417.965905,-417.964961,-418.005335,27.979,-1667.945904887,-1678.5024887941,-1687.985404802,-1551.635856719
gdb_87371,CC1NC11C(C)CC1=O,2.07857,1.61834,1.06074,2.1996,81.33,-0.2402,-0.0273,0.2129,1196.6849,0.169559,-403.141999,-403.132699,-403.131755,-403.176104,34.716,-1922.155448368,-1934.0950621111,-1945.356966134,-1787.308156831
gdb_41253,C1OC2C3NC4C3OC124,3.01594,2.17411,1.73506,0.4387,66.82,-0.2364,0.0356,0.272,808.5116,0.126913,-437.762152,-437.756325,-437.755381,-437.792034,24.862,-1547.8074243101,-1558.371538325,-1567.261458328,-1436.796062138
gdb_123138,CC(O)COCCCO,4.23386,0.50842,0.50501,3.3307,80.01,-0.2575,0.0735,0.331,2265.5474,0.202873,-462.548856,-462.537309,-462.536365,-462.587183,40.102,-2052.3717234851,-2065.566355228,-2078.607247266,-1899.913391863
gdb_3676,Cc1cnnnn1,6.2664,2.73535,1.92692,5.0522,53.66,-0.2565,-0.0879,0.1686,617.7473,0.077777,-335.56643,-335.560367,-335.559423,-335.596868,20.659,-1060.225401202,-1066.196776846,-1072.122971842,-987.461340089
gdb_38637,C1C2CC3C1C=CC3O2,2.89726,2.08777,1.80557,1.5611,77.25,-0.2298,0.0095,0.2393,854.7923,0.164349,-385.910235,-385.904305,-385.903361,-385.940064,26.402,-1925.6682437501,-1938.8346375881,-1949.503545606,-1795.1313115341
gdb_100267,CCC(C)(CO)C(N)=O,1.9377,1.32043,1.1712,2.0417,77.72,-0.2406,0.0342,0.2748,1240.4449,0.191305,-441.521817,-441.510251,-441.509307,-441.558843,41.322,-2023.4761890531,-2035.770345381,-2048.218241414,-1876.8348658611
gdb_85966,CN1CC(C1)(C(=O)N)O,3.19522,1.15513,0.97709,2.3143,72.93,-0.2222,0.0273,0.2495,1253.7842,0.158002,-456.351054,-456.341457,-456.340512,-456.385676,35.701,-1768.059318256,-1778.922754064,-1789.591034573,-1639.657799167
gdb_108953,CNC1=NC2C(C)C2O1,3.39743,1.18231,1.14761,1.4279,76.89,-0.2089,0.0587,0.2676,1186.3747,0.159969,-419.211274,-419.202375,-419.201431,-419.245129,32.614,-1817.021962999,-1828.3240275981,-1838.992935616,-1688.395168179
gdb_31674,CNc1cc(co1)C=O,6.50393,0.84328,0.75806,4.7545,76.96,-0.1976,-0.042,0.1556,1446.8991,0.124029,-437.916908,-437.908203,-437.907259,-437.951063,30.752,-1644.918207114,-1653.6763502271,-1662.56627023,-1536.588190899
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_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_99546,CNC(C#C)C(C)C#N,2.14664,1.27032,0.84906,4.1965,82.24,-0.2455,0.0263,0.2718,1369.0876,0.157014,-382.040285,-382.02977,-382.028826,-382.076086,37.341,-1846.400679361,-1856.689316925,-1867.358224943,-1719.251040727
gdb_114725,OCC1CC2CN2C1=O,3.20618,1.35191,1.05685,4.3293,71.26,-0.2565,-0.0214,0.2351,1132.5064,0.149137,-439.090093,-439.082199,-439.081254,-439.122934,30.18,-1753.2507333651,-1764.2948917651,-1774.370176269,-1630.7252085521
gdb_18680,O=C1CNCC2NC12,3.10573,2.29686,1.54557,3.3414,64.69,-0.2158,-0.0182,0.1976,823.2157,0.133703,-379.90694,-379.90027,-379.899325,-379.937811,25.875,-1530.240309855,-1540.274806274,-1549.164726277,-1422.239108356
gdb_55201,NC(=O)C1CN=C(N)O1,3.36725,1.22808,0.9926,4.4984,65.73,-0.2308,0.0255,0.2563,1162.1314,0.125733,-471.262041,-471.253397,-471.252452,-471.296147,31.725,-1563.941308209,-1572.736474353,-1581.625766847,-1454.964330215
gdb_4601,Cc1ccc(=O)oc1,5.56237,1.552,1.22263,4.8228,68.17,-0.2315,-0.0566,0.175,939.1595,0.107871,-382.606118,-382.599246,-382.598302,-382.637198,25.613,-1502.68952721,-1510.820788832,-1518.525344334,-1408.55062703
gdb_62183,CC(COCC#C)C#C,5.2232,0.62712,0.57813,0.9003,85.13,-0.2605,0.0275,0.288,1874.0562,0.154643,-385.808979,-385.798286,-385.797342,-385.845569,37.794,-1862.1291924461,-1872.306760917,-1882.975668935,-1735.834848579
gdb_38346,C1C2OC1C21COCO1,3.95954,1.4159,1.20319,2.2808,67.87,-0.2414,0.0758,0.3173,1023.1695,0.136443,-458.877602,-458.870538,-458.869594,-458.909554,27.41,-1632.1816569411,-1642.858095067,-1652.341011075,-1515.83584076
gdb_51012,O=COC1(CC1)C1OC1,1.98997,1.66813,1.07761,4.4488,69.55,-0.2708,0.0082,0.279,1135.9622,0.133898,-458.941666,-458.933133,-458.932189,-458.975235,31.264,-1672.3823935171,-1682.137020922,-1691.61993693,-1557.0512593891
gdb_74157,NC1=CC(=O)CC11CN1,2.90608,1.42464,1.03406,6.1805,78.88,-0.221,-0.0219,0.1991,1128.4178,0.137423,-418.024844,-418.016864,-418.01592,-418.057318,31.28,-1700.378080043,-1710.479719925,-1719.962635933,-1584.255657066
gdb_85900,CC1(O)CC(O)C2NC12,2.69859,1.37749,1.22153,1.7498,73.61,-0.2385,0.073,0.3115,1114.4932,0.17097,-440.271078,-440.262272,-440.261328,-440.304051,34.825,-1866.4778298161,-1878.7268054961,-1889.988709519,-1730.664174419
gdb_70287,CC12CC1OC(C=O)=N2,3.67431,1.20242,1.01416,3.968,72.56,-0.2575,-0.0768,0.1807,1169.6102,0.12315,-437.889222,-437.881235,-437.880291,-437.921835,29.755,-1627.5449929401,-1636.7536875151,-1645.643607518,-1518.247357847
gdb_77054,NC1C(CC#C)OC1=O,3.20353,1.03851,0.84841,3.1771,71.04,-0.252,-0.0031,0.2489,1321.1377,0.123059,-437.86655,-437.857494,-437.85655,-437.900993,32.549,-1613.3181088921,-1621.855996346,-1630.745916349,-1505.1688152691
gdb_73988,CC1=C2CN3C(CC1)C23,2.70231,1.88667,1.36486,1.9118,85.31,-0.2164,-0.004,0.2123,999.8805,0.172592,-365.934861,-365.927359,-365.926415,-365.966284,30.759,-1928.850341889,-1941.9188443231,-1953.180748346,-1792.576094886
gdb_75899,CC1C(=O)OCC1(C)C,2.37987,1.47099,1.2174,4.3388,77.42,-0.2591,0.015,0.2741,1142.8282,0.182028,-424.287191,-424.277904,-424.27696,-424.320669,35.532,-2025.1930536771,-2038.029377781,-2049.884277809,-1883.318916358
gdb_6666,CC(=N)OCCC=O,7.16369,0.75175,0.69889,1.5148,67.58,-0.2635,-0.0367,0.2267,1552.3414,0.139359,-401.015206,-401.00587,-401.004926,-401.050744,31.256,-1610.10651783,-1619.356627999,-1628.840171516,-1498.400503195
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_35737,C#CC1OCC2(CC2)O1,2.88538,1.42313,1.19661,1.4805,73.08,-0.2475,0.0328,0.2802,1078.6407,0.134597,-421.765639,-421.757357,-421.756413,-421.799577,31.105,-1698.5997195371,-1708.51247921,-1717.995395218,-1583.756159902
gdb_66207,OC1(COC=NC1)C#C,2.38186,1.53003,1.39668,2.361,70.34,-0.2485,0.0184,0.2669,1007.326,0.12363,-437.852251,-437.843838,-437.842894,-437.885036,31.654,-1604.3453577011,-1613.286733442,-1622.176653445,-1495.155654156
gdb_20676,CC1=CON=CC1=N,3.35331,2.2455,1.35605,0.7582,68.79,-0.2363,-0.0544,0.1819,855.573,0.108058,-378.703299,-378.696455,-378.69551,-378.734282,25.634,-1402.7963695,-1410.944573865,-1418.648501858,-1308.236410781
gdb_51903,C1C(CO1)N=CNC=O,4.871,0.68926,0.62999,2.8638,76.45,-0.2479,-0.0293,0.2186,1703.4272,0.135865,-455.142117,-455.133302,-455.132358,-455.177034,30.624,-1637.292090237,-1646.8691325951,-1656.352048603,-1522.446648075
gdb_81289,CC1C2CC1C(=O)NC2,2.65587,1.53985,1.23937,3.902,78.85,-0.2351,0.0372,0.2723,1087.9603,0.173961,-403.18803,-403.180166,-403.179222,-403.220099,31.306,-1951.0403151471,-1963.8810318141,-1975.142935837,-1814.9154152861
gdb_97218,CN=C1NCCN1C=O,1.9525,1.77262,0.96058,6.293,77.73,-0.2234,0.0026,0.226,1215.4614,0.147947,-435.295753,-435.286387,-435.285443,-435.33058,32.407,-1721.429124466,-1731.548962109,-1741.624874122,-1599.789642361
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_12881,CC12OCOC1C2O,2.63864,2.48255,1.81913,2.341,59.9,-0.2322,0.0781,0.3103,796.2412,0.129912,-420.844852,-420.837471,-420.836527,-420.876122,27.932,-1515.4787881391,-1525.0671256591,-1533.957673171,-1407.8321292251
gdb_96657,CC(=NC)OC(=O)C#N,4.01442,0.85205,0.81895,5.1138,71.13,-0.2823,-0.0725,0.2098,1427.3066,0.108949,-453.974342,-453.964452,-453.963508,-454.010562,32.846,-1532.354387676,-1539.479752371,-1547.776676369,-1431.697551513
gdb_111487,OCC1C2OC2CC1=O,2.86088,1.4727,1.08684,3.7553,67.42,-0.2575,-0.0355,0.222,1091.3615,0.136118,-458.970303,-458.96249,-458.961546,-459.002918,29.821,-1690.3523687501,-1700.558802635,-1710.041718643,-1574.4225910361
gdb_9424,CCCOC(C)CC,3.29253,0.93576,0.77372,0.8826,83.09,-0.246,0.0879,0.3338,1592.9635,0.220823,-351.416749,-351.40587,-351.404926,-351.45338,38.319,-2146.330528582,-2160.83351659,-2174.468032142,-1989.076145673
gdb_133331,NC1=C(F)N=NOC1=N,2.44276,1.8736,1.06033,3.5212,65.87,-0.2339,-0.0788,0.155,995.1005,0.075656,-510.051564,-510.043706,-510.042762,-510.084028,28.728,-1187.043715084,-1192.777264817,-1199.2952008,-1103.557407688
gdb_62970,CC1(C)C2CC2C1C#C,2.19226,1.57882,1.25787,0.8242,88.03,-0.2507,0.0483,0.2991,1131.7115,0.180647,-349.899975,-349.890738,-349.889794,-349.933154,36.463,-2055.563234259,-2068.4321888311,-2080.287088859,-1914.0135190931
gdb_19535,OCC1C2COCC12,3.52046,1.65696,1.56139,1.0429,67.18,-0.241,0.076,0.3169,904.1433,0.155469,-384.91935,-384.911833,-384.910889,-384.951391,28.191,-1698.5601864701,-1709.840915763,-1719.917455285,-1578.282398895
gdb_60281,CC(C)CN=C(C#N)N,3.5236,0.79127,0.70457,4.9975,85.31,-0.2561,-0.0396,0.2165,1640.3321,0.169167,-399.348715,-399.338074,-399.337129,-399.385035,38.113,-1890.9964889731,-1902.0939856381,-1913.355262152,-1757.1789397051
gdb_132022,c1nc(=O)c(c(o1)N)F,2.42538,1.90442,1.06768,6.7136,61.37,-0.2347,-0.0416,0.1931,994.5466,0.077531,-513.945423,-513.938045,-513.937101,-513.977377,27.319,-1281.314392154,-1287.349773716,-1293.867709699,-1197.8682453341
gdb_6469,CC1(CO)CC(O)C1,3.68301,1.28872,1.17456,1.6259,70.83,-0.2539,0.0703,0.3242,1099.5284,0.175377,-386.125256,-386.11614,-386.115195,-386.158486,34.305,-1827.42543471,-1839.4798826,-1850.7417866231,-1694.522793564
gdb_4422,OC1=NC=CC(=N)N1,3.92046,2.01168,1.32949,1.7429,64.83,-0.2128,-0.0263,0.1865,846.3707,0.099205,-394.841304,-394.83508,-394.834136,-394.8716,24.226,-1340.791577701,-1348.4396573931,-1355.55121689,-1252.177894266
gdb_41554,C1OC2C3C4CC(C12)N34,3.30448,1.8556,1.68985,1.1632,72.54,-0.2388,0.0654,0.3042,866.6524,0.151586,-401.886645,-401.880561,-401.879617,-401.916841,25.796,-1762.2611350961,-1774.441712295,-1784.517624308,-1638.3318726501
gdb_32728,CCCc1c(cco1)C,2.91974,1.01012,0.79514,0.6448,86.7,-0.2062,0.0277,0.2339,1509.2532,0.182092,-387.137841,-387.128191,-387.127247,-387.173214,35.059,-2068.15043729,-2080.7596031361,-2092.614503164,-1927.721453198
gdb_55992,NC(=O)NC1COC1=N,3.65152,0.98319,0.82662,2.5873,67.29,-0.2609,0.0153,0.2762,1340.4888,0.125057,-471.236411,-471.22762,-471.226676,-471.271376,31.573,-1547.858252539,-1556.56117486,-1565.451094863,-1439.420304776
gdb_736,Cc1cc[nH]n1,8.97305,3.51644,2.56659,1.9119,51.26,-0.2393,0.0296,0.2689,500.7111,0.098676,-265.440996,-265.435575,-265.43463,-265.469779,19.456,-1182.570830932,-1189.834247607,-1196.353438608,-1105.140612895
gdb_106866,OCC12CC1(NC2)C#N,2.63978,1.24872,1.01433,3.0407,74.66,-0.2374,-0.0008,0.2365,1189.8333,0.13638,-417.963938,-417.955336,-417.954392,-417.997594,31.76,-1662.159016889,-1671.870346173,-1681.353262181,-1546.77830955
gdb_72628,CC12OCC1(O)C2C#C,2.57515,1.48334,1.20579,1.422,76.33,-0.225,0.0295,0.2545,1077.7432,0.132564,-421.748929,-421.739908,-421.738963,-421.782131,34.134,-1688.114044147,-1697.563074669,-1707.045363168,-1572.808637888
gdb_68732,NC12CC1(C#N)N1CC21,3.14878,1.18577,0.87136,5.5446,79.62,-0.2177,-0.054,0.1637,1259.9356,0.125661,-396.955221,-396.947001,-396.946057,-396.988332,30.741,-1644.760702355,-1653.823187333,-1662.713107336,-1535.67140025
gdb_126159,CCC(C)N1C=NC=N1,3.67997,1.0346,0.88686,3.5131,80.16,-0.2577,0.0132,0.2709,1363.095,0.172678,-399.364856,-399.355916,-399.354971,-399.399314,32.641,-1901.125111742,-1913.290001216,-1924.55127773,-1766.139140716
gdb_116168,COC1CC(O)CCO1,3.17002,1.06418,0.84115,2.6177,75.98,-0.2524,0.0764,0.3288,1393.5186,0.182545,-461.365202,-461.355975,-461.355031,-461.399084,34.712,-1937.4698055131,-1950.343152648,-1962.198052676,-1795.5931581581
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_63609,CC1(CN1C(=O)C#N)C,3.19766,1.10397,0.97903,5.1809,76.36,-0.2801,-0.0623,0.2178,1249.1893,0.133664,-418.02143,-418.011957,-418.011013,-418.055882,33.748,-1698.2357643171,-1707.4005332621,-1716.88344927,-1583.354554142
gdb_74163,CC1=CC(=O)CC1C#C,2.67802,1.293,0.93973,3.6646,82.61,-0.2373,-0.0445,0.1928,1231.4037,0.134366,-384.702336,-384.693528,-384.692584,-384.736206,32.631,-1795.5523700731,-1805.1356875211,-1814.618603529,-1680.922163498
gdb_10294,NCC(C#N)C(N)=O,2.5989,1.7829,1.09952,1.0374,62.1,-0.254,0.0098,0.2638,1026.2034,0.118971,-396.020849,-396.011945,-396.011001,-396.054947,31.083,-1453.115061192,-1460.8585222521,-1469.156073759,-1353.516205203
gdb_102536,CCC(OC)C(O)C=O,2.27837,1.11505,0.80867,2.0901,76.49,-0.2531,-0.0383,0.2148,1453.3847,0.178625,-461.36177,-461.350841,-461.349897,-461.398752,38.154,-1935.3161946251,-1947.121521442,-1958.97642147,-1795.38482517
gdb_14068,CC1CC11COC1=N,3.6503,1.6316,1.37327,2.7398,70.61,-0.2538,0.0271,0.2809,953.8669,0.142272,-363.851389,-363.843703,-363.842759,-363.88332,28.744,-1643.98572874,-1654.2718562681,-1663.755399785,-1530.2723128141
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_133869,C1C2C3CC4CC2C13O4,3.09994,1.9658,1.89316,1.447,77.78,-0.2476,0.0811,0.3287,849.7933,0.163634,-385.814978,-385.809206,-385.808262,-385.844608,26.226,-1865.8936189371,-1879.1591591971,-1889.828067215,-1735.2318124301
gdb_102613,CCC(CC)NC(=O)C,1.60718,1.28454,0.85126,3.3564,86.93,-0.2393,0.0386,0.278,1525.8267,0.21475,-405.602871,-405.590983,-405.590038,-405.642435,41.21,-2210.671536388,-2224.5413678151,-2238.174628349,-2052.507892938
gdb_49503,N=C1OC2CC1C2C=O,3.99503,1.22022,1.15177,2.5899,71.31,-0.2651,-0.0471,0.2179,1071.6326,0.125292,-437.878336,-437.871124,-437.870179,-437.910335,27.638,-1620.713929966,-1630.4089440161,-1639.29823651,-1511.031004347
gdb_67578,OC12C3NC3C3C1OC23,3.02763,2.01506,1.50605,2.4653,66.57,-0.2409,0.0715,0.3124,864.9666,0.125773,-437.779634,-437.773394,-437.77245,-437.809817,26.787,-1558.777536648,-1569.0824894461,-1577.972409449,-1447.955054685
gdb_64407,CC1(C)CCCC2OC12,2.33404,1.59268,1.2744,1.706,84.28,-0.2559,0.0782,0.3341,1134.5881,0.206625,-388.30199,-388.293135,-388.292191,-388.334797,35.478,-2170.8127922171,-2185.6979332061,-2198.738825244,-2015.4026582591
gdb_31989,COc1cnc(o1)OC,4.91555,0.9709,0.84275,1.442,68.92,-0.2067,0.0314,0.2381,1354.0346,0.123676,-475.034323,-475.025512,-475.024568,-475.068655,30.445,-1581.921323586,-1590.612323236,-1599.502243239,-1473.446352792
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_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_12031,CC1(CC2NC12)C#C,3.76627,1.72598,1.52325,1.4435,73.98,-0.2338,0.0533,0.287,892.8378,0.141283,-326.646656,-326.638962,-326.638018,-326.678082,30.147,-1652.189781406,-1662.471516371,-1671.955059888,-1538.4154971071
gdb_123618,C1C2N1CC1=C2NN=N1,4.18389,1.57691,1.25093,3.9576,70.47,-0.2309,-0.007,0.2239,946.7008,0.116826,-412.947829,-412.941671,-412.940727,-412.978281,24.778,-1491.5179844831,-1500.985212766,-1509.282136764,-1387.137509914
gdb_98007,CC#CC#CC(=O)OC,8.34423,0.49053,0.466,2.7647,95.31,-0.2487,-0.0587,0.19,2295.1327,0.109571,-420.611863,-420.601571,-420.600627,-420.65067,33.294,-1602.4465154671,-1609.320876562,-1617.61780056,-1504.029258925
gdb_38695,C1C2CC3OC(CC13)C2,2.44983,2.09121,2.01129,1.4519,79.18,-0.2362,0.0804,0.3166,878.3739,0.188938,-387.130921,-387.12492,-387.123976,-387.160762,27.317,-2063.8080750101,-2078.707021197,-2090.561921225,-1919.90771113
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_18947,N#CC1C2C3CN2C13,6.80333,1.53746,1.47424,3.0353,66.03,-0.256,0.0191,0.2751,838.2485,0.10878,-341.49266,-341.486696,-341.485751,-341.522781,23.034,-1407.294354012,-1415.995393806,-1423.699321799,-1312.449506207
gdb_117294,CCCC(=O)OC(C)=N,4.60145,0.69867,0.66448,2.1434,78.02,-0.2743,-0.0063,0.268,1780.9366,0.16772,-440.336682,-440.325977,-440.325032,-440.374296,36.701,-1907.6449302521,-1918.7022663411,-1929.9635428551,-1774.7435441241
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_95071,OC1CCC2CC(C2)C1,2.65764,1.44166,1.14702,1.4246,84.22,-0.2573,0.0746,0.3318,1164.8556,0.209106,-388.293533,-388.285475,-388.284531,-388.325487,33.53,-2165.5059486041,-2180.891214266,-2193.932106304,-2009.560549469
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_65537,CC1(OC2CC1C2)C#C,2.86294,1.59767,1.3355,1.6484,80.71,-0.2433,0.0395,0.2828,1028.3485,0.158795,-385.835161,-385.827149,-385.826205,-385.867123,32.514,-1878.5586330841,-1890.418553184,-1901.087461202,-1749.360177565
gdb_309,CN1CC(=O)C1,10.23307,2.52788,2.17036,2.5981,51.1,-0.2304,-0.0233,0.2071,581.4874,0.107085,-286.476486,-286.470495,-286.469551,-286.505845,21.382,-1216.769443923,-1224.563733212,-1231.676547727,-1133.067273431
gdb_98382,CNC(=O)N(C=N)C=N,2.65611,1.26554,0.86179,1.64,75.85,-0.2526,-0.0225,0.2301,1302.7539,0.136524,-451.374362,-451.364814,-451.36387,-451.410538,32.882,-1622.152808103,-1631.269258855,-1640.752174863,-1507.737209606
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_60462,CC(C)OCCN1CC1,4.80154,0.58159,0.56092,0.9642,87.94,-0.2326,0.0864,0.319,2095.6366,0.215154,-405.513659,-405.502804,-405.501859,-405.550962,38.848,-2154.6902034801,-2169.2082517041,-2182.8415122381,-1995.1077621811
gdb_105733,OCC1(NCC=C1)C#N,2.4428,1.41683,1.17422,2.8757,74.22,-0.241,-0.0089,0.2322,1108.7239,0.136604,-418.010542,-418.001911,-418.000967,-418.043913,31.964,-1691.403446325,-1701.0965778481,-1710.579493856,-1575.843898921
gdb_80504,CC1N2CC(O)C12C#C,2.28846,1.45111,1.23767,1.6962,80.35,-0.2334,0.0123,0.2457,1113.5097,0.145796,-401.865449,-401.85644,-401.855496,-401.898634,34.402,-1748.960454332,-1759.3055677061,-1769.381479719,-1626.906816287
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_51471,O=CCC1C2CCOC12,2.69443,1.46021,1.26032,3.5152,74.23,-0.2355,-0.0085,0.2271,1068.0382,0.159732,-423.017452,-423.00922,-423.008275,-423.050787,30.686,-1856.2720234401,-1867.9932640511,-1878.66154456,-1727.6791141061
gdb_130381,C(=Nc1nc(on1)N)N,7.17774,0.84101,0.76288,1.2909,71.32,-0.2183,-0.0058,0.2125,1410.0588,0.102331,-466.202754,-466.194502,-466.193558,-466.235673,30.105,-1366.205692201,-1373.469108876,-1381.173036869,-1269.49463263
gdb_117133,CCNC(=O)N(C)C=N,3.82742,0.86176,0.75941,3.0029,81.24,-0.2392,0.0122,0.2515,1552.5208,0.170706,-436.514303,-436.503874,-436.502929,-436.550549,36.647,-1858.228596502,-1869.458497566,-1880.71977408,-1724.108587896
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_24734,c1c2n(cn1)CCCO2,3.57678,1.6089,1.15274,5.2789,74.11,-0.1948,0.037,0.2318,1025.046,0.140395,-418.045893,-418.039051,-418.038107,-418.077234,26.897,-1713.586516984,-1724.402262108,-1733.885178116,-1596.7531263101
gdb_28609,OC1=NC=C(N1)C1CN1,5.04363,0.9773,0.86002,2.5263,71.7,-0.2058,0.0377,0.2435,1295.3597,0.126916,-434.076882,-434.069051,-434.068107,-434.110029,29.324,-1584.428222041,-1593.7341805111,-1602.624100514,-1475.105486588
gdb_77941,CC1C2C(C)C1C21CO1,2.92491,1.35939,1.06566,1.806,83.85,-0.2514,0.0941,0.3455,1204.9134,0.181707,-387.006888,-386.998025,-386.997081,-387.040364,34.023,-1985.9762512131,-1999.0792666421,-2010.93416667,-1844.3568825481
gdb_30323,CN1CCc2c1ocn2,3.01485,1.71862,1.13305,2.5856,75.87,-0.1856,0.017,0.2026,1047.4764,0.138598,-418.020268,-418.01282,-418.011876,-418.052174,28.263,-1697.506598859,-1707.942073529,-1717.424989537,-1581.02775077
gdb_75901,CC1(CCC(=O)N1C)C,2.3073,1.54237,1.17962,3.8108,82.58,-0.2315,0.0389,0.2705,1164.4182,0.194044,-404.413186,-404.403574,-404.402629,-404.447017,36.609,-2091.985111637,-2105.50604806,-2117.953316584,-1943.594920862
gdb_40113,C1OC11CN=C2OCC12,3.22415,1.56091,1.19657,2.7439,68.6,-0.2532,0.0091,0.2622,1005.9561,0.125356,-437.829969,-437.823015,-437.82207,-437.861397,27.177,-1590.3632021631,-1600.220113535,-1609.109406029,-1480.3219689051
gdb_73537,CC12CCOC11CC2C1,2.45395,1.92775,1.57631,1.4554,81.55,-0.2382,0.0825,0.3206,973.34,0.184292,-387.019138,-387.01155,-387.010606,-387.050918,31.41,-1993.663236463,-2007.5663258671,-2019.421225895,-1850.9796125341
gdb_107310,CCC12CC1N=C(N)O2,3.12815,1.2924,1.03644,1.7651,76.36,-0.2149,0.0552,0.27,1203.1853,0.160042,-419.223055,-419.214514,-419.21357,-419.256059,33.125,-1824.414646528,-1835.9413593491,-1846.610267367,-1695.2538415491
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_71351,OC12CN3C1C1(CC1)C23,3.2872,1.55382,1.23263,1.7,77.47,-0.2381,0.0714,0.3096,1035.6579,0.147306,-401.826346,-401.818874,-401.81793,-401.857907,30.299,-1724.422969905,-1735.7325646121,-1745.808476625,-1601.350257244
gdb_8480,CC12CC1(O)C(O)C2,2.85349,1.95781,1.59453,1.82,68.33,-0.2217,0.0614,0.2831,893.9433,0.15251,-384.909707,-384.901525,-384.900581,-384.941684,31.602,-1692.5091171831,-1703.372552991,-1713.449092513,-1572.1911690321
gdb_10636,CN1CC1(CN)C#N,2.5414,1.92891,1.37578,4.5923,69.79,-0.2478,0.0224,0.2702,956.4035,0.141929,-360.012074,-360.003368,-360.002424,-360.045062,31.397,-1583.941902566,-1593.5873434051,-1603.070886922,-1470.531573487
gdb_117155,CCC(O)C(=O)COC,2.37554,1.04248,0.82763,2.0751,76.33,-0.2494,-0.0401,0.2093,1477.5839,0.179232,-461.365249,-461.354321,-461.353377,-461.402338,38.054,-1937.4992984361,-1949.3052527621,-1961.1601527901,-1797.6350724441
gdb_108187,OCC12CC(CO1)C=C2,3.20207,1.45072,1.34731,2.4376,74.84,-0.244,0.007,0.2511,1026.2371,0.161276,-423.020893,-423.01345,-423.012506,-423.052524,30.41,-1858.4312819091,-1870.6476271211,-1881.316535139,-1728.769097239
gdb_12154,CC1C(OC1=N)C#N,3.56943,1.567,1.21563,3.0243,64.27,-0.2899,-0.0136,0.2763,967.6324,0.106938,-378.731942,-378.724342,-378.723397,-378.764178,27.069,-1420.7701097871,-1428.443917348,-1436.147845341,-1326.996419845
gdb_111421,COC1C2NC2C1OC,2.11087,1.71094,1.22388,1.9637,75.14,-0.2189,0.0713,0.2902,1109.7554,0.170136,-440.202443,-440.193278,-440.192333,-440.236293,33.698,-1823.4087496011,-1835.43244955,-1846.693726064,-1688.145419597
gdb_38200,C1C2CC11C=CCC1C2,3.1705,1.73484,1.41074,0.1309,86.92,-0.2313,0.0198,0.2511,991.0836,0.186984,-349.949022,-349.942423,-349.941479,-349.979483,29.065,-2086.3406681821,-2100.8649914961,-2112.719891524,-1943.0853835541
gdb_9708,CC1(COC=N1)C#C,3.50519,1.74881,1.60955,1.5126,66.92,-0.2577,0.0118,0.2695,858.1067,0.11815,-362.640351,-362.632696,-362.631752,-362.672527,28.223,-1511.9001043121,-1520.428579131,-1528.726130638,-1411.711389863
gdb_128223,CNc1cnc(nn1)O,5.21162,1.04892,0.88027,4.5675,73.89,-0.2162,-0.064,0.1521,1257.4329,0.113744,-450.142497,-450.134494,-450.13355,-450.175349,29.406,-1476.998053732,-1485.3069004011,-1493.603824399,-1373.867577091
gdb_67639,CC12C3C4OC(CN13)C24,3.37311,1.77983,1.61454,1.9798,73.61,-0.2216,0.067,0.2886,900.4107,0.149639,-401.891788,-401.885212,-401.884268,-401.922355,27.469,-1765.4884138831,-1777.3602566541,-1787.436168667,-1641.791957276
gdb_1407,CN(CC#C)C=O,5.85547,1.50153,1.39011,3.4414,60.97,-0.2516,0.0187,0.2703,873.245,0.111681,-324.560961,-324.553079,-324.552135,-324.593385,27.075,-1365.93021575,-1373.4270657731,-1381.132248784,-1275.024241938
gdb_16990,C1OC2C3CC12OC3,3.91019,2.32324,2.20752,2.3781,64.78,-0.2315,0.0518,0.2833,704.2617,0.131906,-383.617363,-383.611625,-383.610681,-383.646784,24.087,-1509.4032460011,-1520.0232083171,-1528.913755829,-1400.8523466181
gdb_14698,CCCC#CCCC,12.15676,0.51632,0.50452,0.0,89.46,-0.2381,0.0615,0.2997,2290.282,0.198334,-313.062302,-313.051639,-313.050695,-313.100308,36.574,-2060.930318736,-2073.7923707091,-2086.240894251,-1918.165746146
gdb_59241,CC(O)C1C2CN2C1C,2.45473,1.38369,1.03644,1.747,81.06,-0.2262,0.0659,0.2921,1236.8823,0.193409,-404.302182,-404.292639,-404.291695,-404.336219,36.491,-2022.3291026011,-2035.893337145,-2048.341233178,-1874.0681786801
gdb_58220,CC(C)C(O)C(O)C=O,2.86079,0.95387,0.85673,2.2057,75.91,-0.261,-0.0359,0.2251,1442.4387,0.178831,-461.373464,-461.36269,-461.361746,-461.40948,38.994,-1942.6542848711,-1954.556875583,-1966.411775611,-1802.116741722
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_91648,CC1(O)C2CC1C(O)C2,2.47263,1.70511,1.37494,3.2284,77.4,-0.2391,0.0617,0.3009,1038.312,0.183588,-424.219878,-424.211626,-424.210682,-424.25178,34.231,-1982.9535403601,-1996.4393362791,-2008.294236307,-1840.090448857
gdb_668,OC1C2COC12,6.48448,3.75961,3.55888,1.6786,45.07,-0.2374,0.0597,0.2971,442.4333,0.096937,-306.308471,-306.30339,-306.302446,-306.33666,19.197,-1123.609457783,-1131.086227518,-1137.606046028,-1045.910665894
gdb_129770,C1C=Cn2c1c(nn2)N,3.52878,1.63057,1.1249,4.5783,75.33,-0.2051,-0.0279,0.1772,1014.027,0.115893,-412.989317,-412.982403,-412.981459,-413.020486,27.01,-1517.5520778751,-1526.544909354,-1534.841833352,-1413.621527259
gdb_68297,OC12CN(C1)C21CCC1,2.71539,1.52414,1.39599,1.5254,79.17,-0.2404,0.0704,0.3108,1044.924,0.171548,-403.062643,-403.054659,-403.053714,-403.094915,32.012,-1872.358844164,-1885.124259751,-1896.385536265,-1736.3613286301
gdb_91614,OC1CC2CC1C(=O)N2,2.20973,2.0456,1.46923,5.0483,70.74,-0.2298,0.0331,0.2629,948.6172,0.150662,-439.129309,-439.121983,-439.121038,-439.16081,29.683,-1777.8591263091,-1789.259709821,-1799.334994325,-1654.4927394361
gdb_56239,NC(=[NH2+])COCC([O-])=O,3.76277,0.91793,0.78534,9.4195,67.64,-0.2368,0.0031,0.24,1407.9144,0.134761,-492.315118,-492.305756,-492.304812,-492.350075,33.623,-1609.175921983,-1618.409089409,-1627.8920054171,-1494.099556509
gdb_78727,OC1C2C3C1CC23C#N,4.44814,1.1738,1.05417,5.0043,74.27,-0.2674,0.019,0.2864,1113.1021,0.125211,-400.706417,-400.69905,-400.698106,-400.7381,28.841,-1649.5090629581,-1659.1074406221,-1667.997360625,-1539.883868167
gdb_16847,O=C1CC2CN2C=C1,4.43388,1.88368,1.4263,3.5696,69.25,-0.2328,-0.0482,0.1846,842.5321,0.120699,-362.665461,-362.65895,-362.658006,-362.69659,24.874,-1527.656855302,-1536.903200417,-1545.200751924,-1426.8111389301
gdb_115634,COC1COC11CC1C,2.33135,1.3037,1.01256,2.0549,79.95,-0.2245,0.0692,0.2937,1288.8453,0.180273,-424.180497,-424.170787,-424.169843,-424.215461,35.339,-1958.2416084311,-1970.8124962281,-1982.667396256,-1817.2999494861
gdb_97932,CC1NC1CC#CCO,5.89681,0.5207,0.50517,2.002,85.73,-0.2407,0.0372,0.2778,2194.7288,0.1693,-403.087822,-403.077265,-403.07632,-403.12583,36.67,-1888.1588932751,-1899.3097282051,-1910.571004719,-1755.760769365
gdb_3299,C#CC1CC2NC12,6.03237,2.11367,1.87542,2.1816,63.19,-0.2318,0.0504,0.2822,698.9296,0.113731,-287.353473,-287.347227,-287.346283,-287.38337,24.035,-1372.405481121,-1380.929563377,-1388.634746388,-1280.1698157381
gdb_47424,N=C1OCOC1C1CN1,2.91308,1.41925,1.09008,3.1823,69.24,-0.2471,0.0138,0.261,1109.8858,0.13779,-455.122102,-455.114242,-455.113298,-455.155195,28.893,-1624.732497602,-1634.908811055,-1644.391727063,-1508.742479024
gdb_15517,C1COC(=O)N1C=O,3.81405,1.95251,1.32222,6.6795,55.87,-0.268,-0.0253,0.2427,855.1001,0.096564,-435.799883,-435.792902,-435.791958,-435.831677,24.024,-1338.9987844881,-1346.171839867,-1353.283399364,-1251.429276029
gdb_131385,OC1=NNC=C1C1CN1,3.32593,1.36986,1.04307,2.8448,71.51,-0.2121,0.0208,0.2329,1107.7497,0.127104,-434.057961,-434.050203,-434.049259,-434.090455,29.468,-1572.555124252,-1581.906890879,-1590.796810882,-1462.822625422
gdb_131992,c1c(nncn1)N(=O)=O,4.22065,1.35908,1.02804,3.2513,61.25,-0.2753,-0.121,0.1543,1022.0419,0.066366,-484.774464,-484.767783,-484.766839,-484.807032,23.339,-1110.063421,-1115.646996082,-1121.57193606,-1033.240631675
gdb_104718,CCC1(CO)CC(C)C1,2.34246,1.10181,0.89547,1.3355,89.1,-0.2613,0.0721,0.3334,1466.1407,0.227269,-389.487554,-389.476747,-389.475803,-389.523402,40.405,-2286.913252379,-2302.350601288,-2316.577485336,-2120.040411518
gdb_93286,CC1CNC(=O)C11CO1,2.12077,1.8544,1.24528,4.2182,71.96,-0.2397,0.0108,0.2505,1053.7571,0.148384,-439.110178,-439.101857,-439.100912,-439.143156,31.389,-1765.8542516301,-1776.630463687,-1786.705748191,-1643.41469555
gdb_61732,OC(CC=O)C#CC#N,5.45759,0.57638,0.54116,2.2503,78.3,-0.2713,-0.0615,0.2098,1879.9155,0.097956,-436.668939,-436.659398,-436.658453,-436.704763,32.099,-1489.6580478071,-1496.114487908,-1503.817788392,-1395.746305885
gdb_40112,C1OC11CN=C2NCC12,3.17032,1.56862,1.19521,2.7816,72.98,-0.2328,0.018,0.2508,1022.9424,0.137968,-417.956075,-417.948982,-417.948038,-417.98757,28.094,-1657.224913622,-1667.8831539871,-1677.366069995,-1540.4881593341
gdb_58036,CC(C)C(C#N)C(C)C,1.88039,1.30713,0.94353,3.9049,89.27,-0.3074,0.0372,0.3447,1407.923,0.215313,-368.449105,-368.437903,-368.436959,-368.485027,41.172,-2250.857840257,-2265.1587703671,-2278.79265841,-2090.6648327011
gdb_96923,CN=C1NC2C(C)C12O,2.45044,1.33146,1.12774,2.0164,79.87,-0.229,0.0147,0.2437,1196.8467,0.157924,-419.167033,-419.157625,-419.156681,-419.201061,34.795,-1789.26033733,-1800.242999848,-1810.911907866,-1660.742101567
gdb_77425,CN1C2(C)C3CC3C12C,1.86157,1.63141,1.62499,0.6937,87.09,-0.2033,0.0787,0.282,1102.4561,0.192035,-367.127916,-367.118486,-367.117542,-367.161132,36.802,-2049.65147197,-2063.2872425401,-2075.735138573,-1901.131386832
gdb_108216,OCC12COC(CO1)C2,3.13644,1.4172,1.30937,2.116,69.93,-0.2465,0.0783,0.3248,1038.6217,0.16111,-460.15866,-460.151027,-460.150082,-460.190679,30.359,-1808.2054615491,-1820.301952542,-1830.970233051,-1678.530726699
gdb_100065,CC(C)(C1COC1)OC,2.47088,1.16278,1.11625,3.0975,81.33,-0.2341,0.0676,0.3018,1284.9254,0.20318,-425.397025,-425.386525,-425.385581,-425.432595,38.249,-2093.7722572691,-2107.6245184441,-2120.665410482,-1939.8399070061
gdb_87117,CC(C)(O)C1(C)CC1O,2.04358,1.53569,1.24429,2.7734,81.19,-0.2481,0.0653,0.3134,1175.2422,0.2029,-425.413264,-425.402883,-425.401939,-425.447195,41.111,-2103.9623759201,-2117.889310666,-2130.930202704,-1949.0015384061
gdb_116830,CCC#CC#CCCO,11.53271,0.37113,0.36279,1.4512,101.88,-0.2265,-0.0023,0.2242,2957.1958,0.15707,-385.848458,-385.837517,-385.836572,-385.8863,37.109,-1886.9026202571,-1896.9245664961,-1907.592847005,-1761.3939176581
gdb_44025,N=C1OC23CC4C2OC134,3.42921,1.82425,1.56683,3.2916,67.5,-0.2463,-0.0157,0.2306,848.982,0.100343,-436.506543,-436.500323,-436.499379,-436.536961,25.38,-1387.7530962431,-1396.293493733,-1403.997421726,-1290.449040667
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_18512,O=COC1CN2CC12,6.35348,1.15016,1.08826,2.4332,62.79,-0.2573,0.0024,0.2597,1063.8294,0.118788,-399.766061,-399.758911,-399.757966,-399.798443,25.619,-1454.108407939,-1462.953147294,-1471.250071292,-1353.7929366721
gdb_58607,CC(C)C1(CC1)C(=O)N,1.85753,1.48756,1.2893,3.2814,81.9,-0.239,0.0284,0.2674,1188.7961,0.192718,-404.379394,-404.369,-404.368056,-404.415102,38.877,-2070.7803275091,-2083.8105518941,-2096.258447927,-1923.5679711271
gdb_71431,CC12CC3C1N2C3C=O,4.36167,1.20337,1.10158,2.6098,76.28,-0.2444,-0.0266,0.2178,1133.5536,0.146754,-401.891925,-401.883941,-401.882996,-401.924694,30.293,-1765.5743826161,-1776.5626927151,-1786.637977219,-1643.2597008271
gdb_39880,C1CC11C2OC3CC2C13,3.96061,1.51471,1.40081,1.5555,79.43,-0.2367,0.0905,0.3271,985.6072,0.161359,-385.825617,-385.819012,-385.818068,-385.856299,28.135,-1872.5696871881,-1885.312512451,-1895.981420469,-1742.568020149
gdb_22869,CC1C(=O)OCC1=NO,3.08403,1.25557,0.92824,3.7006,68.23,-0.2652,-0.0224,0.2428,1198.4632,0.123309,-475.028412,-475.0198,-475.018856,-475.062225,31.162,-1578.2121178871,-1587.027991828,-1595.9179118311,-1469.4114699221
gdb_105351,CCC1(OC2CC12)C=O,2.23579,1.57297,1.22563,1.8592,74.82,-0.2398,-0.0298,0.21,1108.1449,0.156721,-422.992595,-422.983548,-422.982604,-423.027053,33.242,-1840.6740322271,-1851.883853003,-1862.552761021,-1712.7858155001
gdb_70780,CC12OC3(C#N)C1OC23,3.79323,1.38185,1.14819,4.3906,67.67,-0.2724,-0.0194,0.2529,1030.3062,0.098517,-436.581243,-436.573769,-436.572825,-436.613122,28.29,-1434.628018543,-1442.3815197471,-1450.0854477401,-1338.2407536161
gdb_61377,CC(OC(=O)C=O)C#C,2.76062,0.99767,0.83911,1.7993,69.79,-0.2673,-0.0881,0.1793,1367.3604,0.10805,-457.755616,-457.745925,-457.74498,-457.79146,33.171,-1555.9769639811,-1563.227830476,-1571.5241269651,-1455.4443746
gdb_59321,CC(O)C1OC(=N)C1N,2.72468,1.235,0.93757,3.8623,73.33,-0.2425,0.0194,0.2619,1266.2215,0.158389,-456.332903,-456.323214,-456.32227,-456.367489,35.601,-1756.6694023971,-1767.475107377,-1778.144015395,-1628.245292984
gdb_121903,[NH3+]CCCC(O)C([O-])=O,2.04929,1.28596,1.23078,4.1333,70.32,-0.2465,0.0189,0.2654,1183.0532,0.172119,-477.457662,-477.448217,-477.447273,-477.492283,34.982,-1846.8851163091,-1858.7324862291,-1869.9943902521,-1711.849572072
gdb_76231,CC1C(C)=CCC1(C)C,2.30892,1.40736,1.10773,0.2902,94.19,-0.2229,0.0344,0.2573,1277.1892,0.227768,-352.389054,-352.378892,-352.377947,-352.423067,39.983,-2361.779468642,-2377.6221883651,-2391.848444904,-2194.0111724381
gdb_102846,CCC(CC=O)CC#N,3.16383,0.83781,0.73334,2.3813,79.82,-0.2639,-0.0373,0.2266,1541.3418,0.168586,-403.179779,-403.169344,-403.1684,-403.216669,36.12,-1945.8627383881,-1957.0901294161,-1968.352033439,-1812.7630594161
gdb_74781,CC1=CC2CC1OC2=O,3.14256,1.43603,1.4016,4.4568,72.87,-0.2406,-0.0156,0.225,1008.1168,0.137798,-421.871767,-421.864618,-421.863674,-421.903249,28.333,-1765.195994689,-1775.8197220591,-1785.302638067,-1648.8112729501
gdb_88959,CC1CC1CC1(C)CO1,3.37848,0.8796,0.80842,1.6821,86.15,-0.2554,0.0874,0.3428,1544.6642,0.203896,-388.265798,-388.255728,-388.254784,-388.30126,37.596,-2148.1019864891,-2162.2247040431,-2175.265596081,-1994.3578889261
gdb_7060,CC(CC#N)CC#N,6.15213,0.91186,0.85077,3.4106,69.37,-0.3299,0.0022,0.3321,1283.7866,0.129903,-342.82413,-342.815404,-342.814459,-342.8579,30.37,-1614.952142328,-1623.697107752,-1632.587027755,-1509.026113092
gdb_50484,O=CC1COC(=N1)C#N,4.38208,0.99569,0.90834,3.7023,66.66,-0.2733,-0.0732,0.2001,1218.2496,0.089057,-452.765726,-452.757899,-452.756955,-452.799156,26.96,-1401.788590046,-1408.43140032,-1415.5423323081,-1312.751965545
gdb_36557,C#CCC#CCCC#N,4.8118,0.52515,0.47764,3.8588,83.86,-0.265,0.0164,0.2814,2147.9728,0.121728,-363.565289,-363.555223,-363.554279,-363.60358,34.162,-1697.6258255691,-1705.5311839511,-1714.421103954,-1592.4032339221
gdb_44388,O=C1CC2C3CC(C3)N12,3.44685,1.64512,1.43042,3.7621,75.02,-0.234,0.0022,0.2362,944.6841,0.150828,-401.941362,-401.934877,-401.933932,-401.972084,27.095,-1796.5965450491,-1808.5254911391,-1818.600775643,-1672.9973523371
gdb_107733,OCC12CC3(O)CC1C23,3.88633,1.16519,1.08127,2.0578,75.53,-0.2316,0.069,0.3005,1165.3073,0.158317,-422.965857,-422.957294,-422.95635,-422.998839,33.101,-1823.8956965851,-1835.4092317171,-1846.078139735,-1695.081276574
gdb_102059,CC(C#N)C(CO)C=O,2.20469,1.20941,0.82307,4.9954,72.88,-0.2623,-0.0373,0.225,1357.4041,0.144602,-439.098562,-439.088128,-439.087183,-439.135086,35.71,-1758.5651070861,-1768.015392626,-1778.09067713,-1638.35069792
gdb_13623,CCC(C)C1CC1O,3.44569,1.19023,1.04045,1.4038,78.54,-0.2525,0.0793,0.3318,1246.0092,0.198671,-350.194828,-350.185109,-350.184165,-350.229255,35.973,-2007.415723707,-2020.8695166671,-2033.318040209,-1862.1492727341
gdb_54524,CC(=O)C12COCC1N2,3.27712,1.32831,1.08981,2.2638,72.07,-0.2418,-0.0217,0.2201,1128.8942,0.147802,-439.08572,-439.077339,-439.076395,-439.119277,30.979,-1750.5066365081,-1761.2451980251,-1771.321110038,-1628.4304081391
gdb_7198,CCCC(O)COC,3.19468,0.93283,0.76022,1.7429,75.96,-0.2567,0.0731,0.3298,1566.6505,0.19769,-387.33366,-387.323107,-387.322163,-387.369754,36.777,-1957.8582004321,-1970.788023377,-1983.236546919,-1813.38178329
gdb_106271,CC12CC(CO)(C1)C2O,2.72902,1.219,1.00581,1.9686,79.17,-0.2446,0.0645,0.3091,1262.6902,0.181052,-424.176002,-424.166408,-424.165464,-424.210081,36.448,-1955.4209554761,-1968.0646343171,-1979.919534345,-1813.9239510661
gdb_115821,CCC1COC2(CC2)C1,4.34283,0.90301,0.82808,1.535,86.26,-0.2245,0.0833,0.3077,1501.72,0.205997,-388.289646,-388.28037,-388.279426,-388.324739,35.429,-2163.0668211211,-2177.6877808211,-2190.728672859,-2009.0911727371
gdb_13819,CCC1OC1C(C)O,3.47856,1.26635,1.15215,1.791,71.38,-0.2603,0.0806,0.3409,1160.3145,0.175343,-386.127469,-386.118245,-386.117301,-386.161502,33.802,-1828.8141121271,-1840.800789045,-1852.063320577,-1696.415360708
gdb_89198,CC1CC2(O)C1NC2=O,2.47768,1.54751,1.22638,4.8289,72.21,-0.2387,0.0236,0.2623,1076.2447,0.147122,-439.090004,-439.081462,-439.080518,-439.12292,32.692,-1753.1948850641,-1763.832417632,-1773.908329645,-1630.7164234261
gdb_26378,CC(C)N=c1occo1,4.1734,0.91492,0.89566,3.0255,76.84,-0.2152,0.0164,0.2316,1390.8902,0.146363,-439.101903,-439.092989,-439.092045,-439.137203,32.449,-1760.661614655,-1771.065713875,-1781.141625888,-1639.679134473
gdb_11047,CC12CC(C=C1)C=C2,3.49476,2.34748,1.97878,0.0468,74.96,-0.218,-0.0017,0.2163,776.0562,0.155632,-310.662179,-310.655737,-310.654793,-310.692046,27.422,-1810.534774957,-1822.491331443,-1832.567870965,-1689.4048301601
gdb_116750,CCN=COC(=O)CN,5.53138,0.62326,0.56764,1.3174,77.67,-0.25,-0.0168,0.2332,1955.2697,0.157205,-456.369682,-456.359135,-456.35819,-456.406689,36.053,-1779.7485559081,-1790.015858166,-1800.684138675,-1652.843645784
gdb_111057,CCC1C2CC1(CC)O2,3.23042,1.01614,0.9069,1.8751,86.28,-0.2288,0.0863,0.3151,1437.1364,0.204511,-388.236358,-388.226699,-388.225755,-388.271162,36.464,-2129.6281215291,-2144.0087452821,-2157.04963732,-1975.4711230441
gdb_87159,CC1CC1(C)C1COC1,3.14524,1.0852,0.94931,1.9716,85.24,-0.2419,0.0791,0.321,1354.0255,0.204944,-388.258956,-388.249195,-388.248251,-388.293841,36.423,-2143.8085699111,-2158.1251877461,-2171.166079784,-1989.7023996551
gdb_63577,CC1(C)NC11CCC=C1,3.0941,1.2603,1.05821,1.3652,90.03,-0.2149,0.0184,0.2333,1243.56,0.194333,-367.213675,-367.20453,-367.203586,-367.247201,35.563,-2103.466016301,-2117.280626936,-2129.728522969,-1955.140458953
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_116581,CCN=C1OC2COC12,4.17003,0.9531,0.90531,2.4142,76.28,-0.2504,0.0052,0.2556,1366.3801,0.147231,-439.046944,-439.038503,-439.037559,-439.081368,30.525,-1726.174347524,-1736.875258501,-1746.951170514,-1604.642169458
gdb_41626,C1OC2C=C3COC3C12,3.50917,1.5905,1.35862,1.4908,73.12,-0.2468,-0.0053,0.2415,956.5787,0.138208,-421.762437,-421.7558,-421.754856,-421.793484,26.485,-1696.590435719,-1707.5354476971,-1717.018363705,-1579.932747565
gdb_115491,COC1OCC(CO)=C1,3.75455,0.9117,0.78569,0.7065,74.84,-0.2527,0.009,0.2616,1473.6912,0.158077,-460.152712,-460.143295,-460.142351,-460.187543,33.551,-1804.4730380171,-1815.450052954,-1826.118960972,-1676.562858475
gdb_26916,c1c(c(oc(=O)n1)O)N,3.15474,1.46465,1.00387,5.5348,66.27,-0.2239,-0.0632,0.1607,1073.7912,0.089122,-489.935828,-489.927843,-489.926898,-489.968665,29.057,-1371.8532732011,-1378.396309544,-1385.506614023,-1282.188512191
gdb_68580,CC12CC(CC#N)(C1)C2,4.13424,0.97294,0.91195,4.0332,84.22,-0.3016,0.0363,0.3379,1342.2165,0.171119,-365.993566,-365.984925,-365.983981,-366.027023,33.153,-1965.688257734,-1978.0420274171,-1989.30393144,-1830.6903640371
gdb_116391,CCC1NCCOC1=O,2.46766,1.37868,0.93653,4.3641,76.06,-0.2398,0.0128,0.2526,1275.5829,0.172207,-440.319414,-440.310546,-440.309602,-440.353508,32.95,-1896.80910484,-1909.019174962,-1920.281078985,-1761.698887032
gdb_13017,CC12NC1CCC2O,2.59289,2.40825,1.58961,2.2212,70.3,-0.2329,0.073,0.306,879.4317,0.167046,-365.05828,-365.050608,-365.049664,-365.08981,30.2,-1773.4690733451,-1785.5410914871,-1796.210627014,-1646.133064538
gdb_103115,NC1(CO)C(O)C1C#N,2.82594,1.12193,1.01006,4.6285,70.08,-0.2516,0.0232,0.2748,1213.9784,0.135391,-455.12814,-455.118858,-455.117914,-455.162075,34.355,-1628.521396944,-1637.805392599,-1647.288308607,-1513.059740944
gdb_133653,CN(C)C(=O)C(F)(F)F,2.5602,1.33547,1.05291,3.9033,56.59,-0.2593,-0.0046,0.2547,1126.564,0.107388,-585.470666,-585.461091,-585.460147,-585.506262,32.433,-1429.0325207901,-1436.354923311,-1444.651847309,-1328.041849839
gdb_46844,O=C1NCC2CC1C=C2,2.7707,1.80492,1.46355,3.7874,75.63,-0.2267,-0.0001,0.2266,943.2201,0.152093,-402.00001,-401.99314,-401.992195,-402.031094,28.092,-1833.398692881,-1845.086048006,-1855.16133251,-1710.026658427
gdb_98660,CCC(=O)C1CC(O)C1,3.49337,0.97943,0.88047,3.9415,79.35,-0.244,-0.0256,0.2184,1413.8402,0.181385,-424.241666,-424.232113,-424.231169,-424.277009,35.34,-1996.6257064521,-2009.2951131621,-2021.15001319,-1855.9218734181
gdb_24328,c1c2cocc2ncn1,4.15344,1.67302,1.19263,2.4651,73.17,-0.2268,-0.074,0.1528,928.2649,0.093416,-415.656533,-415.650753,-415.649809,-415.686635,23.027,-1469.9448525721,-1477.872801278,-1484.983733266,-1379.0759017911
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_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_60015,CC(C)CC(C)CC=O,3.76405,0.62683,0.61535,2.8432,90.46,-0.2469,-0.019,0.2279,1947.8981,0.225236,-389.516998,-389.505316,-389.504372,-389.555004,41.558,-2305.3896273751,-2320.2779059091,-2334.504789957,-2139.8709509361
gdb_95884,CC1OCCC(O1)C=O,2.27953,1.54193,1.15396,2.5311,71.88,-0.2459,-0.0313,0.2147,1130.7546,0.158597,-460.178106,-460.169499,-460.168555,-460.2114,32.216,-1820.4080015631,-1831.89329879,-1842.5622068081,-1691.5333406881
gdb_48866,O=CC12CC3C(C13)C2=O,2.54738,1.73911,1.32845,3.9821,70.31,-0.2473,-0.0358,0.2114,964.4625,0.111893,-420.60015,-420.592828,-420.591884,-420.632355,27.498,-1595.0965025501,-1603.8345653751,-1612.131489373,-1492.53643159
gdb_113813,CCC1CC1C1CC1C,3.75026,0.7833,0.70166,0.0555,94.76,-0.2393,0.0884,0.3277,1749.9871,0.228199,-352.337508,-352.327093,-352.326148,-352.373729,38.98,-2329.4338897281,-2345.1178496741,-2359.344106213,-2163.0511333961
gdb_45654,O=C1NC=C2C3OC3C12,3.39415,1.65141,1.30245,3.0642,67.84,-0.2211,-0.0275,0.1936,926.1043,0.101983,-436.64372,-436.637163,-436.636219,-436.674731,25.815,-1473.832898336,-1482.161825293,-1489.865753286,-1376.900955597
gdb_28933,c1cc(n(c1)C2CC2)O,3.01126,1.38006,1.0241,1.1258,79.18,-0.1797,0.0555,0.2352,1169.6914,0.148246,-401.958353,-401.949964,-401.94902,-401.992279,31.927,-1807.258550468,-1817.992719422,-1828.068631435,-1685.669896592
gdb_5614,CCc1c[nH]cc1C,3.03373,1.78509,1.23151,1.6509,78.25,-0.1952,0.054,0.2491,1032.0686,0.166172,-327.976159,-327.967592,-327.966648,-328.009275,31.728,-1858.613259519,-1870.1242846151,-1880.793820142,-1732.5285036581
gdb_105404,OCC1(CC1O)OC=O,2.30578,1.23135,1.03115,4.2305,66.07,-0.265,0.0063,0.2713,1208.5113,0.132823,-496.08728,-496.077712,-496.076768,-496.121893,34.327,-1627.0806362801,-1636.185164361,-1645.668080369,-1512.1485978761
gdb_58311,CC(C)C(C)NCC#N,3.16048,0.75879,0.64455,4.2932,87.57,-0.242,0.0246,0.2667,1773.0234,0.203934,-384.482025,-384.470904,-384.469959,-384.518955,40.003,-2122.9112651931,-2136.3738432791,-2149.414107808,-1969.7281606761
gdb_12505,CC1=CCC=CC=C1,3.50648,1.90343,1.35927,0.2514,83.05,-0.2123,-0.0262,0.1861,944.9674,0.155358,-310.694947,-310.687601,-310.686657,-310.726092,28.814,-1831.096989869,-1842.486278219,-1852.562817741,-1710.769001574
gdb_105440,OCC1(CC=CC1)C#N,2.36729,1.42102,1.16618,3.212,76.55,-0.2591,0.0075,0.2666,1121.1026,0.1483,-401.972748,-401.964187,-401.963243,-402.005994,32.213,-1816.2915425231,-1826.9177799291,-1836.993691942,-1694.2761825271
gdb_39774,C1NC11C2NC1C1NC21,3.01057,1.86945,1.51189,2.7341,75.12,-0.2273,0.0729,0.3003,915.0639,0.151077,-398.013719,-398.007189,-398.006244,-398.044233,27.815,-1681.126103923,-1693.026184599,-1703.101469103,-1557.036199173
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_60480,CC(O)CCCCC#N,5.97216,0.46956,0.44979,5.4388,84.53,-0.2726,0.0407,0.3133,2383.8198,0.192175,-404.376113,-404.365066,-404.364121,-404.413565,38.769,-2068.72147048,-2081.3419314881,-2093.789200012,-1922.603489794
gdb_70453,OC12CC1OC2C1CN1,3.27296,1.25288,1.15401,2.5585,71.16,-0.2331,0.0569,0.2901,1120.4746,0.147608,-438.998407,-438.990367,-438.989422,-439.031015,31.149,-1695.7169431911,-1706.669485277,-1716.744769781,-1573.0452087811
gdb_131989,c1c(c(no1)N)N(=O)=O,2.89796,1.61205,1.03662,1.351,61.49,-0.2565,-0.0937,0.1628,1021.3011,0.077825,-505.852703,-505.845468,-505.844524,-505.884661,26.647,-1171.087416232,-1177.211904072,-1183.729840055,-1087.248448778
gdb_25895,CC(=O)c1c[nH]cc1N,2.65772,1.51624,0.97258,4.4487,79.24,-0.183,-0.0194,0.1636,1170.5705,0.136894,-418.070821,-418.062131,-418.061187,-418.10412,32.896,-1729.2290613361,-1738.885169828,-1748.368085836,-1613.624333284
gdb_70365,OC12CC1CC1CCC21,2.60545,1.6719,1.33056,1.5418,80.53,-0.235,0.0754,0.3104,1047.564,0.184538,-387.074245,-387.066553,-387.065608,-387.105903,32.022,-2028.2433749261,-2042.081203394,-2053.935475913,-1885.4831948991
gdb_100875,CCC(C)C(CC)C#C,2.21755,1.00959,0.73895,0.6398,95.62,-0.2577,0.0561,0.3138,1651.1067,0.225766,-352.337043,-352.325337,-352.324393,-352.374195,42.811,-2329.142098043,-2344.0159438701,-2358.242827918,-2163.34355259
gdb_10033,CCN(C=NC)C=O,2.32592,1.59447,1.01562,2.187,75.13,-0.245,-0.018,0.227,1181.8192,0.15264,-381.154661,-381.145475,-381.144531,-381.188692,31.979,-1685.34484693,-1695.577636193,-1705.654175715,-1565.955612099
gdb_99011,C(C(=O)NC(=O)CN)N,5.12389,0.69843,0.62329,3.5087,71.04,-0.2374,-0.0245,0.2129,1754.3313,0.146671,-472.442728,-472.431868,-472.430924,-472.481104,36.056,-1676.981406978,-1686.163118666,-1696.239030679,-1557.312930642
gdb_81314,OC1C2COC(=O)C1O2,2.41704,1.77569,1.64771,4.3743,60.37,-0.2484,-0.005,0.2433,893.3696,0.113489,-494.904123,-494.896908,-494.895964,-494.93576,27.504,-1512.4905902811,-1521.294541551,-1529.5914655491,-1409.062046865
gdb_65227,CC1(CC1)C1NCC1=O,2.73515,1.24899,1.10669,2.4873,79.89,-0.2406,-0.0244,0.2162,1203.531,0.169913,-403.130157,-403.12114,-403.120196,-403.164155,34.067,-1914.72448679,-1926.8416855801,-1938.103589603,-1779.8100517901
gdb_61811,CC(OC=N)C1(O)CC1,2.80084,1.0681,0.88464,2.6381,77.82,-0.258,0.0222,0.2802,1365.0857,0.168282,-440.26641,-440.256373,-440.255428,-440.302069,36.659,-1863.5486178041,-1875.0251299051,-1886.286406419,-1729.420451581
gdb_49062,O=CC12OCC1CC=C2,2.399,1.68632,1.39244,2.4866,73.17,-0.2424,-0.036,0.2063,996.7941,0.135911,-421.823434,-421.815649,-421.814705,-421.856464,28.919,-1734.8666021921,-1745.091233838,-1754.574149846,-1619.453264385
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_34991,N#CC1C2CC3CC3C12,2.64115,1.62949,1.40457,4.2725,78.35,-0.2612,0.025,0.2862,993.0246,0.150384,-364.805762,-364.798546,-364.797601,-364.837362,28.964,-1848.182177412,-1859.653041932,-1869.728326436,-1725.389961274
gdb_123506,c1cc2nccn2nc1,4.02847,1.79295,1.24074,1.8476,79.42,-0.2254,-0.0562,0.1691,920.5527,0.105956,-395.785364,-395.779605,-395.778661,-395.815354,23.462,-1538.516526056,-1547.346205195,-1555.050133188,-1440.839730134
gdb_78932,CC12C3C4C(C(O)C14)N23,3.44553,1.58627,1.37827,0.4765,74.19,-0.226,0.0649,0.2909,977.9891,0.148062,-401.85788,-401.850582,-401.849638,-401.889165,29.599,-1744.2108387111,-1755.6296199841,-1765.705531997,-1620.9649335661
gdb_36038,C#CCC1(CO1)C1CO1,2.49865,1.29902,1.00628,2.4455,73.16,-0.2591,0.042,0.301,1202.0144,0.133117,-421.7413,-421.732402,-421.731458,-421.775636,32.534,-1683.3267779861,-1692.852992115,-1702.335908123,-1568.7329669331
gdb_62903,CC1(O)C2CC1C2C#N,2.98212,1.49902,1.14246,5.1902,77.4,-0.2707,0.0317,0.3024,1083.0852,0.147268,-401.908442,-401.900155,-401.899211,-401.940832,32.382,-1775.938948769,-1786.737123641,-1796.813035654,-1653.386441069
gdb_37392,C1C2C3CC4C(CN34)N12,2.83528,2.20195,1.77423,1.3481,77.27,-0.2151,0.0715,0.2866,851.9571,0.163795,-381.978761,-381.972775,-381.971831,-382.008622,26.594,-1807.7938156451,-1820.9244414701,-1831.593349488,-1676.9167735511
gdb_81947,CC1C2NC2C(O)C1=O,2.38036,1.77642,1.192,4.3231,70.83,-0.2346,-0.0208,0.2139,1054.4836,0.147646,-439.086186,-439.077656,-439.076712,-439.119594,32.073,-1750.799055702,-1761.444118378,-1771.520030391,-1628.629328492
gdb_31416,CNc1cc[nH]c(=O)n1,2.94767,1.37671,0.94394,6.1188,76.97,-0.2231,-0.0231,0.2,1191.5792,0.126332,-434.146444,-434.137937,-434.136993,-434.181026,30.432,-1628.079003099,-1636.960765485,-1645.850685488,-1519.656743061
gdb_69090,CC12CC1(OCO2)C#C,2.57746,1.6298,1.23773,1.2087,75.02,-0.2257,0.0276,0.2533,1044.6287,0.133788,-421.77104,-421.762598,-421.761654,-421.803694,32.375,-1701.9888956461,-1711.8012538791,-1721.2841698871,-1586.339614455
gdb_58267,CC(O)C(C)C1COC1,2.74616,1.06824,0.8184,2.7809,81.39,-0.2376,0.0635,0.3011,1453.0428,0.204069,-425.405972,-425.395642,-425.394698,-425.441431,38.057,-2099.3865802921,-2113.3455179971,-2126.386410035,-1945.3845765301
gdb_32394,COc1coc(n1)C#C,4.25746,1.05142,0.8477,0.2095,77.32,-0.2154,-0.0389,0.1764,1284.8309,0.09988,-436.670744,-436.662536,-436.661592,-436.704017,29.469,-1490.7907015521,-1498.08361115,-1505.787539143,-1395.2781841711
gdb_45167,O=C1NC2CC3C1N3C2,3.03849,1.80704,1.57327,4.3508,71.2,-0.2369,0.021,0.2579,891.5347,0.140447,-418.041099,-418.034632,-418.033688,-418.071904,26.684,-1710.578238838,-1721.629299837,-1731.112215845,-1593.4085033401
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_14884,C#CC1=CCCOC1,4.8351,1.45202,1.16181,1.1739,76.39,-0.2314,-0.0183,0.213,1005.7881,0.130906,-346.580212,-346.572849,-346.571905,-346.611691,28.049,-1622.7665119051,-1632.3673996051,-1641.257947117,-1515.7630497161
gdb_45560,O=C1CC2CCOC2O1,3.2423,1.44924,1.23817,4.6511,66.58,-0.2649,0.0119,0.2767,1025.8362,0.138837,-459.026394,-459.019267,-459.018323,-459.059188,27.064,-1725.5499760691,-1736.186881128,-1745.669797136,-1609.732522466
gdb_38914,C1C2CC3CCC=CC123,3.02293,1.64262,1.20161,0.1758,89.85,-0.2115,0.0224,0.2338,1081.0067,0.185772,-349.949302,-349.942042,-349.941098,-349.980591,30.56,-2086.516370702,-2100.6259105671,-2112.480810595,-1943.7806635261
gdb_38867,C1CN2CC3OC(C2)C13,2.72723,1.96648,1.81799,1.9454,75.86,-0.1983,0.0755,0.2739,884.9535,0.176475,-403.13441,-403.128143,-403.127199,-403.164659,27.21,-1917.393282567,-1931.2361311071,-1942.49803513,-1780.126316326
gdb_65891,C#CC#CC1(COC1)O,3.98037,0.78338,0.72415,2.146,84.26,-0.2537,-0.0331,0.2206,1532.0389,0.10972,-420.5377,-420.528611,-420.527667,-420.572317,32.621,-1555.9085655,-1563.537819922,-1571.83474392,-1454.862046248
gdb_15815,CCOC(=O)N1CC1,4.80874,1.19687,1.00337,2.3139,66.7,-0.2553,0.0343,0.2896,1182.5232,0.141257,-401.011698,-401.003107,-401.002163,-401.045796,29.656,-1607.9052162581,-1617.622820632,-1627.106364149,-1495.295588663
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_31825,Cc1ccc(cn1)NC,4.75119,0.99357,0.832,2.9657,89.88,-0.1966,-0.0104,0.1863,1406.5463,0.160552,-382.133241,-382.124244,-382.1233,-382.167759,32.991,-1904.731405965,-1915.972602191,-1926.641510209,-1776.776673284
gdb_28044,c1cn(cc1O)CC#N,4.01503,0.9461,0.86715,3.6027,72.94,-0.203,0.0083,0.2114,1306.3078,0.1131,-416.837759,-416.829418,-416.828474,-416.871683,30.313,-1583.323178692,-1591.421182337,-1599.718106335,-1481.481605537
gdb_116142,COC1OCCC(C)=C1,3.14487,1.10986,0.86483,1.5556,83.01,-0.2415,0.0193,0.2608,1396.6011,0.181953,-424.233538,-424.22418,-424.223235,-424.267755,34.622,-1991.5253133001,-2004.317084265,-2016.171356784,-1850.114905132
gdb_29293,NC1=COC(=N1)C1CO1,5.69125,0.98506,0.88992,1.5578,70.15,-0.2051,-0.0065,0.1986,1265.4324,0.113566,-453.946418,-453.938612,-453.937668,-453.979264,28.81,-1514.83182636,-1523.264919811,-1531.561843809,-1412.057774831
gdb_62313,CC1(C#C)C2C3CC3C12,3.84642,1.26465,1.10805,0.88,85.7,-0.2151,0.0399,0.2551,1139.6616,0.157789,-348.635838,-348.627453,-348.626509,-348.668412,33.58,-1890.15750944,-1901.7839961921,-1912.45290421,-1761.599113101
gdb_11356,CCC1=NC(C)CO1,4.29441,1.31353,1.18722,1.1408,73.07,-0.2392,0.0296,0.2688,1111.1835,0.165779,-365.097887,-365.089313,-365.088369,-365.131726,30.647,-1798.322822308,-1809.828827332,-1820.498362859,-1672.435731782
gdb_48687,O=CC12CC(C#C)C1N2,4.95657,0.99178,0.90996,2.6178,77.25,-0.2538,-0.0338,0.22,1248.761,0.122915,-400.682293,-400.674016,-400.673071,-400.715415,30.831,-1634.3710358421,-1643.3983803161,-1652.28767281,-1525.6488265021
gdb_80853,NC1=NC2CC1(O)C2O,2.11208,1.79161,1.64435,2.8202,68.49,-0.2243,0.0237,0.248,946.458,0.13683,-455.121882,-455.11381,-455.112866,-455.153831,32.243,-1624.594445622,-1634.637727167,-1644.120643175,-1507.886556748
gdb_127815,CN1N=NOC(=N)C1=N,2.55575,1.88933,1.09372,1.3021,70.58,-0.2631,-0.0621,0.201,1023.2765,0.100576,-466.120911,-466.112894,-466.11195,-466.153929,28.815,-1314.848473114,-1322.259354404,-1329.963282397,-1218.199536934
gdb_45168,O=C1OC2CC3C(C2)C13,2.9736,1.82109,1.59585,4.9202,70.72,-0.254,0.0175,0.2715,890.7424,0.140103,-421.883824,-421.877657,-421.876713,-421.914196,25.928,-1772.7618707021,-1784.00181191,-1793.484727918,-1655.680613973
gdb_97766,CCC#CC1CC(O)C1,5.87584,0.54344,0.54018,1.5056,89.94,-0.2382,0.0539,0.2921,2128.3733,0.18135,-387.058142,-387.04798,-387.047036,-387.095786,36.618,-2018.138597499,-2030.4264787371,-2042.281378765,-1879.134686346
gdb_19009,CC1=CC2C3CC2C13,5.14743,1.78921,1.58761,0.3013,77.33,-0.2087,0.0164,0.2251,866.584,0.155386,-310.620142,-310.613702,-310.612758,-310.650329,26.449,-1784.156179124,-1796.113990628,-1806.19053015,-1663.227037207
gdb_17495,CC12CC1C1NC21C,2.9524,2.391,1.62896,1.7921,75.02,-0.1985,0.083,0.2815,864.6905,0.164889,-327.851065,-327.843352,-327.842407,-327.882319,30.76,-1780.1156486731,-1792.162566455,-1802.831474473,-1652.8624710541
gdb_27253,Cc1c2c(co1)CCO2,3.17803,1.54911,1.0656,1.6346,76.32,-0.1953,0.0228,0.2182,1105.8941,0.137585,-421.852871,-421.845175,-421.844231,-421.885243,28.934,-1753.3385846251,-1763.619064572,-1773.10198058,-1637.512345896
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_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_11320,CC1=NCC(=NC)N1,4.47644,1.45141,1.11897,3.5297,73.32,-0.2211,0.0023,0.2234,1066.2325,0.141937,-360.077,-360.068459,-360.067515,-360.110293,30.106,-1624.6835519,-1634.432531724,-1643.916075241,-1511.464613066
gdb_15680,CCC1CCNC1=O,3.40919,1.67554,1.19247,3.6231,71.89,-0.2352,0.0357,0.2709,1036.2802,0.167307,-365.121778,-365.11365,-365.112706,-365.154424,30.202,-1813.3146398271,-1825.1005138651,-1835.770049392,-1686.6789310641
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_124139,CC#Cc1c[nH]nc1N,3.67844,0.96292,0.76741,1.6698,85.23,-0.1946,0.0127,0.2073,1446.5247,0.125437,-396.935522,-396.926453,-396.925509,-396.970544,32.479,-1632.399402564,-1640.929132401,-1649.819052404,-1524.5092701581
gdb_107029,OCC12NC1C(O)C2O,2.9758,1.29325,1.07295,3.2077,67.36,-0.2501,0.0584,0.3085,1141.1179,0.147197,-476.161438,-476.152553,-476.151609,-476.195217,33.303,-1661.344510207,-1671.766179679,-1681.842091692,-1539.151565164
gdb_73925,NC1=C(CN2CC12)C=O,2.68841,1.45407,1.02288,5.5739,79.94,-0.2147,-0.0367,0.1781,1139.8914,0.137032,-418.005754,-417.997731,-417.996787,-418.038187,30.779,-1688.398933233,-1698.473590228,-1707.956506236,-1572.250782387
gdb_65913,C1CC(C1)(C(=O)C=O)O,2.66625,1.38436,1.16084,1.0525,69.03,-0.2467,-0.1065,0.1403,1102.6627,0.133541,-458.966212,-458.95735,-458.956405,-459.000275,32.384,-1687.7852294311,-1697.333406375,-1706.815694874,-1572.7640847491
gdb_101634,CCC(C)OC(C)C#C,1.94685,1.08051,0.92824,0.8479,88.13,-0.2572,0.0399,0.2972,1480.3994,0.201408,-388.262392,-388.250947,-388.250002,-388.299635,41.303,-2145.964690835,-2159.2245835141,-2172.264848043,-1993.3381868011
gdb_28331,c1c(nc2n1CCC2)O,4.6693,1.233,0.99756,3.3025,75.33,-0.1886,0.039,0.2276,1153.206,0.139754,-418.063136,-418.055848,-418.054904,-418.094804,28.418,-1724.406654671,-1734.9425307811,-1744.425446789,-1607.77845944
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_122457,CCCCC1OC1C#C,3.54902,0.67137,0.60519,1.6912,86.28,-0.259,0.0215,0.2805,1897.111,0.179592,-387.042573,-387.032228,-387.031284,-387.079025,37.15,-2008.3689098781,-2020.541956969,-2032.396856997,-1868.6170079971
gdb_40210,C1OC11CCC=CC=C1,3.08397,1.41965,1.08199,1.6236,86.21,-0.2192,-0.0314,0.1878,1136.7163,0.161071,-385.885683,-385.877967,-385.877023,-385.917994,30.599,-1910.261642782,-1922.3073055461,-1932.976213564,-1781.2821879041
gdb_102722,CCC(NC1CC1)C#N,1.95739,1.16257,0.8059,4.4355,83.55,-0.2336,0.0323,0.2658,1488.2051,0.181783,-383.259448,-383.249354,-383.24841,-383.295483,36.465,-1983.5848144141,-1995.914738755,-2007.769638783,-1843.211051114
gdb_105944,COC12C3C1C1OC3C21,4.4771,1.33932,1.28698,1.9332,70.45,-0.2359,0.0772,0.3131,1013.1906,0.135867,-421.721084,-421.714058,-421.713114,-421.752667,27.831,-1670.6410560421,-1681.3419670191,-1690.824883027,-1554.3197127121
gdb_73194,CC12COC1CN2C=O,2.72353,1.37045,1.15865,3.9648,73.75,-0.2442,0.019,0.2632,1114.593,0.147091,-439.071891,-439.063464,-439.06252,-439.105467,30.927,-1741.8288145471,-1752.53851065,-1762.614422663,-1619.764508849
gdb_76098,CN1C(C#N)C1C1CO1,2.50131,1.25252,1.02957,3.5069,73.88,-0.2536,0.0068,0.2604,1198.8307,0.134754,-417.955418,-417.946535,-417.945591,-417.989658,31.676,-1656.812640209,-1666.347639464,-1675.830555472,-1541.798398126
gdb_59611,CC(C)C1COC(=O)O1,2.87301,1.21056,1.11208,5.1194,70.86,-0.2896,0.044,0.3336,1191.4489,0.15923,-460.225919,-460.217009,-460.216064,-460.260102,32.434,-1850.4110893801,-1861.7062513801,-1872.3745318891,-1722.0942840061
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_104000,CCC1(O)CC2OC12C,2.53545,1.33471,1.21628,1.6563,78.18,-0.2449,0.0632,0.3081,1176.0532,0.179545,-424.199989,-424.190233,-424.189289,-424.233993,37.024,-1970.4730138591,-1983.015036242,-1994.86993627,-1828.928946274
gdb_132318,OC1=CC(F)=CC(=N)N1,1.99383,1.75345,0.93297,3.5347,70.72,-0.193,-0.0163,0.1767,1134.6772,0.101817,-478.019598,-478.012181,-478.011237,-478.051408,29.051,-1464.193105078,-1471.9817467861,-1479.6856747791,-1367.541658862
gdb_118645,CCCC(COC)C#C,2.80051,0.74441,0.61588,1.3447,89.41,-0.2526,0.0553,0.3079,1901.8066,0.202219,-388.252415,-388.240908,-388.239964,-388.289959,40.337,-2139.704033542,-2152.9250206631,-2165.965912701,-1987.2664097171
gdb_59169,CC(C)N1C2CC(O)C12,2.45218,1.39504,1.14533,2.3027,82.62,-0.2268,0.0656,0.2924,1199.5082,0.1929,-404.302272,-404.292774,-404.291829,-404.336292,36.478,-2022.3855784111,-2035.9780508601,-2048.425319384,-1874.1139868371
gdb_129743,c1c(c([nH]n1)N)OC=O,3.34118,1.13273,0.8753,3.9854,66.0,-0.221,-0.0043,0.2167,1229.8743,0.101898,-470.029742,-470.021484,-470.020539,-470.063426,29.23,-1418.514214932,-1425.774494062,-1433.477794546,-1322.643389912
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_131250,c1c(nnc(n1)C#N)O,6.10163,1.07616,0.91481,5.571,68.27,-0.2727,-0.1009,0.1717,1134.9194,0.0672,-447.746614,-447.739846,-447.738902,-447.77811,24.771,-1229.263148113,-1234.792757421,-1240.717697399,-1152.023692812
gdb_105171,CC#CC1(CO)CC1O,1.72968,1.30443,0.83002,2.3509,81.74,-0.2415,0.0328,0.2743,1433.1514,0.155864,-422.97954,-422.968723,-422.967779,-423.016984,37.561,-1832.4819022321,-1842.5810320781,-1853.249940096,-1706.467427379
gdb_15447,O=C1C=CCC1C#N,3.31963,1.97832,1.34043,5.9396,64.73,-0.2646,-0.0701,0.1945,864.2393,0.096537,-361.509758,-361.502961,-361.502017,-361.541352,24.549,-1430.294441389,-1437.5842134421,-1444.695772939,-1343.111478474
gdb_20519,CC(=O)c1ncno1,5.1004,1.66859,1.26708,1.7162,57.46,-0.2801,-0.0903,0.1898,879.2603,0.083338,-414.671243,-414.664303,-414.663359,-414.703198,23.766,-1246.3477081471,-1252.657938651,-1259.176502143,-1165.512626276
gdb_120292,OCCC1C2OC=NC12,3.40508,1.03812,0.99281,2.6945,70.75,-0.2424,0.0136,0.256,1251.2116,0.148492,-439.067497,-439.059207,-439.058263,-439.10138,30.474,-1739.0715400011,-1749.867204837,-1759.94311685,-1617.199879566
gdb_46064,O=C1COC(C1)C1CC1,3.344,1.12738,1.0938,1.9419,74.64,-0.2466,-0.0253,0.2213,1194.4535,0.159135,-423.032568,-423.024174,-423.023229,-423.066741,31.32,-1865.7574494841,-1877.377033637,-1888.045314146,-1737.690392692
gdb_48387,O=CC1(OC1C#N)C=O,2.84094,1.25902,1.05479,3.8902,61.92,-0.2792,-0.0928,0.1864,1095.3399,0.073649,-472.606273,-472.597738,-472.596794,-472.640138,28.754,-1314.0013359641,-1319.311317122,-1325.829253105,-1231.975242011
gdb_39809,C1OC11C2CC=CC1O2,2.99851,1.5851,1.564,2.8714,71.7,-0.24,-0.0031,0.2369,938.9371,0.136905,-421.777624,-421.770768,-421.769824,-421.808604,27.904,-1706.1204149021,-1716.9280024091,-1726.410918417,-1589.420683645
gdb_66880,OC12C3N=C4NC1C4C23,3.15029,1.98555,1.78136,2.3925,68.94,-0.2094,-0.049,0.1605,804.0464,0.113313,-416.662853,-416.656718,-416.655774,-416.692829,26.345,-1473.568089538,-1483.0503780371,-1491.347302035,-1369.249110851
gdb_123785,C1CC1N=c2onno2,6.23826,0.88353,0.82452,1.6601,68.54,-0.2517,-0.0678,0.1839,1342.6634,0.099517,-469.909998,-469.902467,-469.901523,-469.943072,27.149,-1343.373777236,-1351.090255409,-1358.7941834021,-1247.120171726
gdb_84486,CN1C=CC2(CO2)C1=O,3.19427,1.52029,1.11311,3.9245,73.0,-0.2184,-0.03,0.1884,1069.8789,0.123922,-437.901114,-437.892976,-437.892032,-437.933918,29.925,-1635.0073299681,-1644.121270684,-1653.011190687,-1525.829549094
gdb_115181,OCC1CNC(=O)C1O,2.60244,1.31582,1.03262,2.7768,67.7,-0.2522,0.0244,0.2766,1170.1767,0.148621,-476.258495,-476.249646,-476.248702,-476.292167,32.867,-1722.24865122,-1732.692911016,-1742.768823029,-1599.988562714
gdb_130067,c1c(nn(n1)CC=O)N,4.37831,0.92405,0.80762,2.9864,70.07,-0.2213,-0.0366,0.1847,1358.1327,0.113063,-450.13145,-450.122988,-450.122044,-450.166282,29.575,-1470.065961809,-1478.086781847,-1486.383705845,-1368.177952988
gdb_14468,OC12CC3OC1C2O3,4.04301,2.20555,2.17697,1.9688,54.49,-0.2313,0.0636,0.2949,682.4552,0.108784,-419.64804,-419.642397,-419.641453,-419.677441,23.362,-1392.320106745,-1401.2219494191,-1408.926504921,-1296.871595282
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_99500,CNC(C#N)C(=O)OC,2.67329,1.07593,0.869,2.8888,70.31,-0.2505,-0.0184,0.2321,1372.4566,0.134206,-455.169962,-455.159735,-455.158791,-455.206234,34.247,-1654.765078342,-1663.456077992,-1672.938994,-1540.769910875
gdb_88944,CC(C)(C)OC1CC1O,2.71367,1.10533,0.99808,2.1292,82.4,-0.2261,0.0659,0.2921,1344.9553,0.20214,-425.406054,-425.395564,-425.39462,-425.441014,40.205,-2099.4380360301,-2113.296572295,-2126.337464333,-1945.122905277
gdb_133800,CCOC(C)C(F)(F)F,2.55111,1.05609,0.89859,1.9845,62.17,-0.2676,0.0833,0.351,1345.0493,0.14147,-570.598584,-570.588525,-570.587581,-570.634847,35.186,-1657.563768482,-1667.248742388,-1677.3246544011,-1537.2433102951
gdb_130688,C#CCn1c(=O)[nH]cn1,3.11207,1.27282,1.01494,2.7091,68.61,-0.2266,0.0096,0.2362,1134.8816,0.101477,-432.866792,-432.85876,-432.857816,-432.900309,29.051,-1452.937476145,-1460.340199818,-1468.044127811,-1357.217880794
gdb_26057,OC(C#N)C1=CN=CN1,3.44326,1.20817,0.93132,4.7793,67.83,-0.2464,-0.0154,0.2309,1166.7454,0.102734,-432.903396,-432.895483,-432.894539,-432.936808,28.418,-1475.906815581,-1483.384212825,-1491.088140818,-1380.121331785
gdb_8177,CC12CC(CC1O)O2,2.69418,2.58298,1.75713,1.6836,66.83,-0.2402,0.0719,0.3122,815.5816,0.154063,-384.925167,-384.917766,-384.916822,-384.956251,29.256,-1702.2104063231,-1713.56392666,-1723.640466182,-1581.3320926351
gdb_104606,CC(C)OC1(CC1)CO,2.13169,1.24954,1.00577,1.6284,82.3,-0.2395,0.0774,0.3169,1342.6778,0.202639,-425.404551,-425.393859,-425.392914,-425.4407,39.697,-2098.4948900031,-2112.2266694501,-2125.266933979,-1944.925867451
gdb_86385,CC1CC(O)C2(C)OC12,2.57873,1.45196,1.10326,1.7748,77.62,-0.2484,0.0811,0.3295,1184.353,0.181838,-424.234183,-424.225008,-424.224064,-424.267657,35.343,-1991.930056605,-2004.836661717,-2016.691561745,-1850.05340925
gdb_80125,OC1C2C=CCC12C=O,2.63093,1.48229,1.23839,3.1673,74.71,-0.2405,-0.0222,0.2183,1048.7117,0.135804,-421.831023,-421.823166,-421.822222,-421.863259,30.398,-1739.6287679931,-1749.8082189911,-1759.291134999,-1623.7171880401
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_64991,CC1(CO1)C(=O)NC=O,3.40204,1.08662,0.90376,4.6161,67.73,-0.2536,-0.0388,0.2147,1268.3032,0.122136,-475.05383,-475.044745,-475.043801,-475.088295,31.906,-1594.1621416491,-1602.681203833,-1611.571123836,-1485.7706295521
gdb_113922,CC(C)OC1CC1CO,3.19307,0.79422,0.72335,1.2642,83.53,-0.2356,0.0821,0.3177,1682.8163,0.202755,-425.402082,-425.391187,-425.390243,-425.438998,39.414,-2096.9455702821,-2110.549965402,-2123.59085744,-1943.8578471331
gdb_15434,CCOC1CC1CC,4.1022,0.98064,0.87522,0.9137,79.95,-0.2401,0.0923,0.3324,1434.7062,0.198484,-350.191114,-350.181364,-350.18042,-350.226194,35.02,-2005.0851552811,-2018.519495462,-2030.968019004,-1860.228467685
gdb_131093,OC(C#C)C1=CC=NN1,3.45712,1.20363,0.9215,2.2105,72.21,-0.2432,0.0023,0.2455,1195.9952,0.113282,-416.781761,-416.773569,-416.772625,-416.815127,30.317,-1548.1839297101,-1556.3754321961,-1564.672356194,-1445.992206533
gdb_66818,CC12C3C4C=C1CC2N34,2.73436,2.18059,1.81385,0.9518,80.96,-0.209,-0.0322,0.1768,854.5443,0.148506,-364.698999,-364.692303,-364.691359,-364.729427,28.451,-1781.1874340451,-1792.9846032451,-1803.060515258,-1657.6597773591
gdb_33751,C#CC12CC(O1)C21CC1,2.43824,1.65016,1.26653,1.9496,80.24,-0.237,0.0126,0.2497,1045.4977,0.134093,-384.560537,-384.552672,-384.551728,-384.592668,31.243,-1706.5722213821,-1716.747279817,-1726.230195825,-1590.8507766561
gdb_43377,C#CCN1CC=CC1=O,2.98635,1.25484,0.98001,3.9079,76.95,-0.2461,-0.0311,0.2151,1188.8393,0.124108,-400.756373,-400.748073,-400.747129,-400.790062,30.453,-1680.856902562,-1689.869814329,-1698.759734332,-1572.490490825
gdb_99354,COC(=O)COCC#N,7.00368,0.5974,0.55621,5.9647,67.8,-0.286,0.0012,0.2872,1883.1572,0.121202,-475.040349,-475.030215,-475.029271,-475.0777,32.685,-1585.7026928201,-1593.563498063,-1602.453418066,-1479.122171697
gdb_61677,CC(CC1COC1)C=O,3.97995,0.74958,0.6642,1.1044,79.4,-0.2506,-0.0245,0.226,1666.3985,0.180596,-424.212428,-424.202444,-424.201499,-424.248941,34.857,-1978.2785983101,-1990.6775486411,-2002.5318211601,-1838.3089508061
gdb_100097,CC(C)OC(C)(C)CO,2.81671,0.91908,0.85251,0.3384,85.7,-0.241,0.0695,0.3105,1539.9846,0.224057,-426.629373,-426.617316,-426.616372,-426.666625,44.027,-2239.2300984871,-2253.8824336371,-2268.109317685,-2072.98225659
gdb_70280,CC12CN(CC1O2)C=O,4.15789,1.11389,0.99303,4.6073,73.39,-0.2445,0.0261,0.2706,1211.5971,0.147698,-439.108093,-439.099765,-439.098821,-439.141446,30.92,-1764.545895365,-1775.317714859,-1785.393626872,-1642.34165516
gdb_55023,CC(=O)C1OC1C1CC1,3.02286,1.01845,0.92769,3.3132,77.83,-0.2484,-0.0271,0.2213,1363.0304,0.156775,-423.009204,-422.999891,-422.998947,-423.04425,33.655,-1851.0963292081,-1862.1392325901,-1872.808140608,-1723.577087773
gdb_108867,CC1COCC(CO)=C1,2.41355,1.21348,0.84916,1.6555,81.97,-0.2325,0.027,0.2595,1388.3498,0.182294,-424.228016,-424.218538,-424.217594,-424.262437,35.092,-1988.0602086021,-2000.7766784871,-2012.631578515,-1846.77781227
gdb_67791,CC12C=CC3C4C3N1C24,3.1658,2.02594,1.49631,1.3682,79.41,-0.2219,0.0144,0.2364,907.9873,0.149145,-364.756188,-364.749459,-364.748515,-364.786676,28.712,-1817.0740462461,-1828.8505076491,-1838.926419662,-1693.5840401001
gdb_111286,CCC1C2CC2(O)C1O,3.01813,1.1804,1.00392,1.3839,78.13,-0.2371,0.0651,0.3022,1265.6805,0.181235,-424.194208,-424.184677,-424.183733,-424.228083,36.524,-1966.8453843301,-1979.5285962381,-1991.3834962661,-1825.2203680841
gdb_112170,CC1(N)C(CO)OC1=O,2.45341,1.24936,1.0349,3.553,68.0,-0.2611,0.0036,0.2646,1212.9112,0.146264,-476.23582,-476.226178,-476.225234,-476.270388,34.813,-1708.019884645,-1717.966529804,-1728.0424418171,-1586.322044203
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_58434,CC(O)C1(O)C2CC1C2,2.84386,1.31976,1.25158,2.2274,78.18,-0.2538,0.058,0.3118,1134.4057,0.18228,-424.169921,-424.161197,-424.160252,-424.202851,35.01,-1951.605073247,-1964.794684918,-1976.648957437,-1809.3870609961
gdb_26886,Cc1ccc(=O)oc1O,3.07032,1.42563,0.9795,3.441,74.28,-0.2148,-0.0459,0.1689,1137.4085,0.112053,-457.840014,-457.831798,-457.830854,-457.87395,30.079,-1608.9374685631,-1617.113910833,-1625.410834831,-1507.20759201
gdb_127722,Cc1c(n(nn1)C)CO,2.15129,1.65564,0.99917,3.2824,75.55,-0.2438,-0.0047,0.2391,1188.6258,0.147409,-435.271013,-435.261483,-435.260539,-435.306181,33.122,-1705.904551806,-1715.921477973,-1725.997389986,-1584.47905027
gdb_91517,CC1CN2CC12C(C)=O,2.53307,1.44312,1.10239,2.2967,79.82,-0.2382,-0.0217,0.2165,1180.5451,0.169515,-403.130761,-403.121528,-403.120583,-403.164806,34.357,-1915.103502226,-1927.0851590721,-1938.346435586,-1780.218560149
gdb_80797,CC1C2NC1(C#C)C2O,1.97546,1.66728,1.21856,1.7757,80.26,-0.2391,0.025,0.2641,1109.9125,0.146349,-401.843753,-401.835044,-401.8341,-401.876666,33.742,-1735.346019068,-1745.879385142,-1755.955297155,-1613.121698575
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_17291,CC12COC1C1CN21,3.07965,2.5699,1.92153,0.6116,66.88,-0.2307,0.0513,0.282,766.3195,0.142712,-363.783327,-363.776673,-363.775729,-363.813634,26.758,-1601.276211182,-1612.209927998,-1621.693471515,-1486.54372064
gdb_130811,c1[nH]nc(n1)C#CC=O,8.28305,0.6802,0.62859,5.9568,78.91,-0.266,-0.0792,0.1868,1618.4958,0.078753,-431.663413,-431.655767,-431.654823,-431.697055,25.822,-1325.657943148,-1331.5257798071,-1338.0437157901,-1243.3877481941
gdb_73602,CC12OCCC1C2C#N,2.33319,1.63404,1.32884,4.4687,76.25,-0.2462,0.0271,0.2733,1044.8252,0.148364,-401.961415,-401.953141,-401.952197,-401.994156,31.219,-1809.1799830261,-1819.9863155151,-1830.062227528,-1686.847730985
gdb_119006,CC1(CCCC1)COC,2.44116,1.11332,0.97879,0.966,88.78,-0.2513,0.0739,0.3253,1407.0184,0.228964,-389.50306,-389.492735,-389.491791,-389.538676,38.232,-2296.6434069331,-2312.38321518,-2326.610099228,-2129.6249839841
gdb_70998,CC12CC3(CO1)OCC23,3.18782,1.54693,1.41947,1.3886,75.83,-0.237,0.0443,0.2813,996.7801,0.159438,-422.908693,-422.901341,-422.900397,-422.939871,30.523,-1788.0247721091,-1800.2982206401,-1810.9671286581,-1658.078325862
gdb_34483,N#CC1=C2CC3C2N3C1,3.80313,1.50876,1.2504,3.8069,79.43,-0.2376,-0.0918,0.1458,968.8155,0.113722,-379.561669,-379.554952,-379.554008,-379.592759,26.55,-1546.750071645,-1555.8677774151,-1564.164701413,-1443.386161656
gdb_9381,CCCCC(O)C#N,5.44239,0.77677,0.70754,3.519,72.99,-0.3002,0.0129,0.3131,1587.1923,0.163815,-365.081091,-365.071363,-365.070419,-365.116299,33.886,-1787.7831811441,-1798.5650407821,-1809.234576309,-1662.7551504391
gdb_16146,O=CC12CCCC1O2,4.11516,1.69874,1.43094,2.6652,65.35,-0.2563,-0.0351,0.2212,888.0358,0.130834,-383.751229,-383.74424,-383.743295,-383.782463,26.393,-1593.4053657951,-1603.240314352,-1612.130234355,-1485.9921402291
gdb_94282,OC1COC11C2CC1N2,2.96631,1.6296,1.24407,3.6126,72.21,-0.229,0.0539,0.2829,1018.983,0.148427,-438.983822,-438.976156,-438.975212,-439.016078,29.836,-1686.564724426,-1697.7519548781,-1707.827866891,-1563.672106848
gdb_28425,Cc1ccc(c(c1)N)C,3.02903,1.29329,0.91751,1.4985,92.58,-0.1939,0.0146,0.2085,1302.9116,0.171792,-366.096298,-366.087092,-366.086148,-366.130523,35.041,-2030.1535123221,-2042.1527394201,-2053.414643443,-1895.6375455371
gdb_72248,CC12CC3COC1C23O,2.41518,1.72594,1.48216,0.8538,74.75,-0.2172,0.0698,0.287,999.5866,0.159396,-422.994257,-422.986217,-422.985272,-423.026247,31.816,-1841.7169521851,-1853.5586745241,-1864.2269550331,-1712.2800432461
gdb_130452,[NH3+]CCC1=N[N-]C(O)=N1,3.31261,1.11047,0.86159,5.5731,70.76,-0.2172,0.0403,0.2576,1305.8442,0.138587,-451.347786,-451.339467,-451.338523,-451.380968,31.199,-1605.476128919,-1615.3637882321,-1624.8467042401,-1489.1817684761
gdb_76724,OC1C(O)C1CCC=O,3.52831,0.74237,0.71062,4.7211,72.92,-0.2421,-0.0147,0.2274,1608.7094,0.156651,-460.14111,-460.131221,-460.130277,-460.177198,35.191,-1797.1926785991,-1807.873509288,-1818.542417306,-1670.07127787
gdb_24401,c1nc2c(o1)NCC=C2,3.75455,1.65295,1.16523,2.9186,74.84,-0.1764,-0.0052,0.1712,984.7385,0.116162,-416.840103,-416.833459,-416.832515,-416.87109,26.177,-1584.794059788,-1593.9569462061,-1602.253870204,-1481.1094927
gdb_17732,C1OC2C3C4OC13C24,4.70059,2.58463,2.12795,1.0519,59.76,-0.2373,0.0592,0.2964,645.2599,0.108401,-382.406252,-382.40113,-382.400186,-382.435117,21.702,-1377.2718134161,-1386.501215788,-1394.20577129,-1281.7429808011
gdb_110519,OCC1C2C3N2CC13O,2.78478,1.57419,1.291,3.0668,70.37,-0.2267,0.0518,0.2784,1017.3287,0.147632,-439.003233,-438.995215,-438.994271,-439.035759,31.332,-1698.7453016251,-1709.711648909,-1719.787560922,-1576.0221114771
gdb_48368,O=CC1(CO1)C1CCO1,2.52743,1.48493,1.0888,3.6754,68.75,-0.2503,-0.0372,0.2131,1120.213,0.134149,-458.921412,-458.912897,-458.911952,-458.95544,30.31,-1659.6728262311,-1669.438748798,-1678.921037297,-1544.629718734
gdb_5810,CC(O)CC(C)(C)O,3.11049,1.23269,1.10498,2.0767,74.63,-0.2523,0.0643,0.3167,1209.7325,0.196642,-387.346559,-387.336134,-387.33519,-387.381209,39.023,-1965.9524390231,-1978.96258312,-1991.411106662,-1820.569898885
gdb_48524,O=CC12C3CC1=CCN23,2.96752,1.57212,1.44554,3.465,76.79,-0.227,-0.0596,0.1673,958.0264,0.123895,-400.628403,-400.621287,-400.620343,-400.660034,27.69,-1600.5545758321,-1610.3104582551,-1619.200378258,-1490.8967505731
gdb_3106,COC1C(O)C1O,3.87093,2.34632,1.98384,1.5322,53.1,-0.2302,0.0584,0.2886,709.4518,0.12384,-382.743932,-382.736505,-382.735561,-382.775141,27.053,-1355.998630807,-1364.66892266,-1372.967101676,-1257.440812249
gdb_11635,O=CC12CC(O1)C2=O,3.51877,1.8843,1.55021,4.0925,57.64,-0.2637,-0.0521,0.2116,805.6963,0.08143,-418.414028,-418.407209,-418.406265,-418.445472,24.277,-1245.818090551,-1252.2048771531,-1258.7234406451,-1165.0225417471
gdb_37281,C1C2C1C1C3COC1C23,4.27935,1.52813,1.47766,1.753,77.24,-0.2295,0.0953,0.3248,945.7822,0.163289,-385.848863,-385.842811,-385.841867,-385.878848,26.714,-1887.1567614021,-1900.2465991421,-1910.91550716,-1756.7177205901
gdb_49776,O=CC1N=CNC1C#C,2.12925,1.73487,1.0906,4.2399,71.53,-0.2401,-0.0273,0.2128,1075.917,0.111913,-416.780268,-416.771888,-416.770944,-416.814214,30.08,-1547.247058773,-1555.320589567,-1563.617513565,-1445.419290816
gdb_92785,CC1CC=C(CC#C)C1,3.22877,0.93234,0.79673,0.616,90.42,-0.2333,0.0228,0.2561,1505.574,0.181602,-349.944042,-349.934594,-349.93365,-349.97873,35.67,-2083.2156733621,-2095.9522235351,-2107.807123563,-1942.612869277
gdb_24091,C#CCOc1cc[nH]c1,7.22599,0.77547,0.7034,2.7027,78.33,-0.1956,0.0326,0.2282,1523.526,0.123794,-400.727328,-400.718817,-400.717873,-400.761016,31.564,-1662.6309036571,-1671.511411025,-1680.401331028,-1554.263864411
gdb_131490,OC1CC1C1=NNN=N1,3.96701,1.22814,1.06104,2.9066,67.66,-0.2418,-0.0353,0.2065,1099.9242,0.114795,-450.093541,-450.086329,-450.085385,-450.125652,27.288,-1446.2777231281,-1455.082929416,-1463.379853414,-1342.682262318
gdb_71334,CC12OC3C1C(C=O)C23,3.10036,1.59313,1.23029,2.3371,73.03,-0.2384,-0.0343,0.204,1009.217,0.133851,-421.744867,-421.737015,-421.736071,-421.777332,29.807,-1685.5651025891,-1695.7476911321,-1705.23060714,-1569.7972221971
gdb_116865,CC(C)(C#CCOC)O,3.97184,0.57773,0.56513,2.4151,86.26,-0.2501,0.0335,0.2837,2089.6941,0.177802,-424.185603,-424.174046,-424.173102,-424.223803,40.237,-1961.4456693851,-1972.8575480591,-1984.712448087,-1822.5346295641
gdb_82212,CC1C2OC2C2OC12C,2.51877,1.84748,1.35746,3.1902,73.49,-0.2574,0.0602,0.3176,1006.6849,0.15838,-423.000299,-422.99217,-422.991226,-423.032499,31.824,-1845.5083615631,-1857.294235601,-1867.963143619,-1716.203229514
gdb_35055,C#CC1C2CCOCC12,2.37189,1.53271,1.46151,1.7866,80.77,-0.2348,0.0475,0.2823,1036.8309,0.160543,-385.847085,-385.839083,-385.838139,-385.879476,31.538,-1886.0410504001,-1897.9072455901,-1908.576153608,-1757.1117962421
gdb_55141,NC(=O)C1CC2CN1C2,3.37123,1.37988,1.18374,2.965,74.76,-0.2403,0.0297,0.27,1079.2653,0.162511,-419.209106,-419.201478,-419.200534,-419.24145,30.405,-1815.6615234871,-1827.761152025,-1838.430060043,-1686.086562568
gdb_66597,CC12C3C1C1N=C2OC31,3.05565,1.76156,1.49304,3.2098,73.5,-0.2295,-0.0158,0.2137,921.6106,0.12326,-400.651939,-400.644374,-400.64343,-400.683637,29.114,-1615.3236276561,-1624.7977585381,-1633.687678541,-1505.7078455
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_6084,CC(C)C#CC(C)C,3.88087,0.82815,0.79671,0.0117,88.31,-0.2397,0.0619,0.3016,1610.3883,0.197718,-313.063395,-313.05277,-313.051826,-313.100006,37.747,-2061.616186073,-2074.5020833881,-2086.95060693,-1917.9762384281
gdb_130004,c12c(nc([nH]1)N)nn[nH]2,5.52893,1.32368,1.07058,7.5258,67.06,-0.2067,0.0028,0.2094,1019.689,0.093123,-445.102607,-445.095752,-445.094808,-445.133564,26.449,-1291.434229797,-1298.685723801,-1305.796655789,-1200.125395207
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_130722,C#CCn1cn[nH]c1=O,3.25625,1.24334,0.95937,2.4845,68.19,-0.2279,0.0107,0.2386,1159.1254,0.101572,-432.866334,-432.858256,-432.857312,-432.900027,29.023,-1452.650077023,-1460.023935282,-1467.727863275,-1357.040923256
gdb_94000,CC1C(O)CCN1C=O,3.14597,1.14351,0.94055,4.139,76.41,-0.2378,0.0277,0.2655,1269.969,0.171308,-440.322976,-440.313688,-440.312744,-440.35726,34.181,-1899.0442918981,-1910.99080824,-1922.252712263,-1764.0533008
gdb_105043,CC1(CN1)C1(CO)CC1,2.59292,1.23462,1.10262,1.8959,81.41,-0.2426,0.0711,0.3137,1234.3449,0.193487,-404.30516,-404.295437,-404.294493,-404.339616,37.182,-2024.197824403,-2037.6491073271,-2050.09700336,-1876.199826753
gdb_50434,C1C=CC=CCN1C=O,2.69581,1.44215,1.10276,3.5712,81.8,-0.2277,-0.0372,0.1905,1125.5684,0.149799,-401.980575,-401.972589,-401.971645,-402.014003,29.983,-1821.203055466,-1832.1901105471,-1842.26602256,-1699.301902108
gdb_65623,CC1(OC2COC12)C#C,3.3785,1.33318,1.22913,1.0528,74.29,-0.2523,0.0222,0.2744,1065.3738,0.133818,-421.746432,-421.738143,-421.737198,-421.779096,31.642,-1686.5471541741,-1696.4555212841,-1705.937809783,-1570.9041480731
gdb_98897,COC(=O)C1CCCC1,4.01402,0.91414,0.83559,1.5949,79.5,-0.2648,0.0181,0.2829,1465.1199,0.183521,-424.281442,-424.271956,-424.271012,-424.317955,33.609,-2021.5855044361,-2034.296954249,-2046.151854277,-1881.615856932
gdb_34093,C#CC12COC3C(N1)C23,3.55391,1.53562,1.32549,0.8097,73.62,-0.2194,0.027,0.2465,964.9943,0.125239,-400.65816,-400.651198,-400.650254,-400.689295,28.286,-1619.2273611451,-1629.0798799541,-1637.969799957,-1509.258291422
gdb_122075,CCCCC(OC)C#N,2.98331,0.69905,0.58734,3.4295,84.52,-0.2847,0.0196,0.3043,1936.4019,0.191866,-404.361172,-404.350049,-404.349105,-404.398503,38.415,-2059.3458585111,-2071.9186288351,-2084.366524868,-1913.1519492361
gdb_15692,COC1CCNC1=O,3.03465,1.9855,1.38297,2.8153,65.24,-0.2273,0.023,0.2503,921.382,0.143407,-401.033398,-401.025471,-401.024527,-401.065951,28.579,-1621.522161558,-1631.656431908,-1641.139975425,-1507.943032558
gdb_20759,Cc1cc(on1)C=O,7.55944,1.26673,1.0923,4.8711,64.65,-0.2725,-0.0814,0.1911,1020.9359,0.094792,-398.609231,-398.602049,-398.601104,-398.641003,25.096,-1356.0387913831,-1363.086344962,-1370.19727695,-1268.711501398
gdb_87714,CC1NC11CC(C)C1O,2.34237,1.29301,1.15245,1.4758,82.26,-0.2373,0.0617,0.299,1230.5245,0.193291,-404.319293,-404.3096,-404.308656,-404.353514,36.991,-2033.0664091001,-2046.5365172941,-2058.984413327,-1884.9209468351
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_97499,C(C#CC(=O)C(=N)N)O,4.24088,0.69629,0.60156,2.6258,76.11,-0.2509,-0.0767,0.1741,1752.6168,0.110649,-453.924481,-453.91455,-453.913606,-453.960772,34.123,-1501.066161427,-1508.165798253,-1516.462722251,-1400.453878403
gdb_68402,CC1(O)CN2CC1(O)C2,2.23933,1.83751,1.55056,2.1681,73.43,-0.2264,0.0555,0.2819,981.7578,0.17115,-440.249842,-440.241465,-440.24052,-440.281823,34.21,-1853.152048692,-1865.6702257331,-1876.931502247,-1716.715904367
gdb_84809,OC1C=CCC1C1CC1,2.59871,1.41095,1.02712,1.6472,82.94,-0.2421,0.0188,0.2609,1211.0108,0.183519,-387.083089,-387.074481,-387.073537,-387.116366,33.595,-2033.793064522,-2047.056094746,-2058.910994774,-1892.048821566
gdb_43668,C1CC1CC2CC(=O)C2,5.62126,0.68995,0.66586,2.9449,83.81,-0.239,-0.0159,0.2231,1712.427,0.181413,-387.088425,-387.079326,-387.078382,-387.123514,34.034,-2037.141452546,-2050.0963758511,-2061.951275879,-1896.5342558981
gdb_123216,C#CCCOCCCO,11.68932,0.4063,0.39752,2.2769,83.08,-0.257,0.0548,0.3118,2644.163,0.178997,-424.177026,-424.165741,-424.164797,-424.215101,38.499,-1956.0635246921,-1967.646085814,-1979.500985842,-1817.0740462461
gdb_124300,CC(=O)Cc1c[nH]nc1,3.67085,1.00581,0.9171,0.5151,74.25,-0.2319,-0.0124,0.2195,1291.7174,0.13657,-418.049446,-418.040753,-418.039809,-418.084982,30.731,-1715.8160564611,-1725.470282426,-1734.953198434,-1601.6150660421
gdb_35689,N#CC1CCC11CCC1,2.41915,1.42887,1.08541,4.0797,83.16,-0.2871,0.0269,0.314,1180.2301,0.172161,-366.012437,-366.004048,-366.003103,-366.04568,32.099,-1977.529980073,-1990.0418820241,-2001.303158538,-1842.39779945
gdb_129197,N=C1NN=CC(=C1)C#N,3.6323,1.22858,0.91806,3.6906,78.0,-0.2376,-0.095,0.1427,1158.4772,0.091972,-411.810416,-411.803253,-411.802308,-411.842286,26.761,-1405.63271018,-1412.69218643,-1419.802490909,-1315.513005145
gdb_48002,O=CC#CC1CN1C=O,3.69237,0.74581,0.65788,2.1681,77.77,-0.2732,-0.079,0.1942,1605.021,0.098521,-436.64594,-436.636964,-436.63602,-436.681447,29.837,-1475.2259683161,-1482.0369510021,-1489.740878995,-1381.115306041
gdb_132406,c1(nc(nc(n1)F)O)O,2.0678,1.96853,1.00847,4.0264,54.61,-0.2955,-0.0333,0.2622,1021.7802,0.067923,-530.057972,-530.05151,-530.050566,-530.089133,24.286,-1203.335731251,-1209.056730804,-1214.981670782,-1125.769343761
gdb_114921,COC1CC=C(C)C1C,3.11415,1.1116,0.90514,0.8449,88.49,-0.2279,0.0311,0.2589,1392.1124,0.204672,-388.304492,-388.294404,-388.293459,-388.339347,37.381,-2172.382819735,-2186.4942421271,-2199.534506656,-2018.257824209
gdb_35832,C#CC1CCC=C1C#N,1.96519,1.72716,0.96428,4.6032,83.03,-0.2647,-0.0452,0.2195,1182.0038,0.124467,-363.61023,-363.601908,-363.600963,-363.643488,30.855,-1725.8267075381,-1734.8264416161,-1743.71573411,-1617.4458630941
gdb_114273,OCC1CC23CC(O2)C13,4.16098,1.16348,1.10307,1.1258,76.92,-0.2286,0.0688,0.2974,1152.371,0.158573,-422.887181,-422.879251,-422.878306,-422.919548,31.329,-1774.5257985011,-1786.4365468301,-1797.104827339,-1645.3254604551
gdb_6419,COC(C)CC(C)C,3.01121,1.08959,0.98188,1.0119,82.46,-0.248,0.0798,0.3279,1378.8761,0.220478,-351.41154,-351.400683,-351.399739,-351.447931,38.804,-2143.061834201,-2157.578627407,-2171.213142959,-1985.656849132
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_114797,COC1CN2CC=CC12,3.5349,1.23664,1.08749,1.0498,80.47,-0.2145,0.0227,0.2373,1187.5383,0.172078,-403.116338,-403.108185,-403.107241,-403.149401,31.024,-1906.052939919,-1918.712306485,-1929.974210508,-1770.5517840041
gdb_2152,CC1=CCCC1O,3.50196,2.76747,1.77536,1.4717,66.05,-0.2389,0.0226,0.2615,756.0014,0.148871,-309.737802,-309.730478,-309.729534,-309.769031,27.216,-1625.161086249,-1635.6743720351,-1645.158543061,-1513.756903443
gdb_69041,CC12OC1(CC2=O)C=O,3.07709,1.36776,1.11054,1.7221,68.6,-0.2586,-0.066,0.1926,1074.8695,0.109013,-457.751046,-457.74252,-457.741576,-457.784441,30.606,-1553.1092478511,-1561.091162331,-1569.388086329,-1451.0398889291
gdb_22598,CC1C2OC1(C)C2=NO,2.91239,1.22503,1.03239,1.7013,77.49,-0.2415,0.0147,0.2562,1217.1711,0.144656,-438.970288,-438.961178,-438.960234,-439.003737,34.207,-1678.0720176201,-1688.3531250761,-1698.429037089,-1555.9280182791
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_47226,O=C1CCC=CC2CC12,2.11441,1.99023,1.21934,2.6091,81.43,-0.2367,-0.0146,0.2221,1058.7648,0.161171,-385.905345,-385.897591,-385.896647,-385.937768,30.447,-1922.5997247401,-1934.6215421621,-1945.29045018,-1793.6905508701
gdb_28111,Cc1cc2c(o1)nco2,5.33996,1.31215,1.06027,2.2506,71.68,-0.2096,-0.0138,0.1958,1065.0252,0.102837,-436.719522,-436.712699,-436.711754,-436.750849,25.752,-1521.3993355541,-1529.561345117,-1537.264645601,-1424.6656856591
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_111028,COC1C2CC1(N2)C#C,2.06174,1.69468,1.10487,1.8892,80.38,-0.237,0.0255,0.2625,1137.1273,0.146628,-401.831173,-401.822612,-401.821667,-401.864461,32.407,-1727.451955848,-1738.078193254,-1748.153477758,-1605.4629512301
gdb_60110,CC(O)CC12CCC1N2,3.86989,0.95638,0.85964,3.3264,83.03,-0.2426,0.0731,0.3157,1434.4847,0.194451,-404.315168,-404.30605,-404.305106,-404.349281,35.213,-2030.4779344751,-2044.3088603441,-2056.756756377,-1882.264701238
gdb_35992,C1C(CO1)C#CCC#N,6.49433,0.5558,0.5552,2.4679,78.48,-0.2603,0.011,0.2713,1933.4717,0.123657,-400.704124,-400.695015,-400.69407,-400.741393,30.726,-1648.070184821,-1656.5754418071,-1665.464734301,-1541.9502553041
gdb_21869,OC1=NC(=N)N=NN1,4.12505,2.072,1.39273,4.2624,57.56,-0.2537,-0.0724,0.1814,791.5324,0.073923,-426.881535,-426.875284,-426.874339,-426.912251,23.135,-1068.828549592,-1074.681326035,-1080.606266013,-993.233167871
gdb_55305,NC(=O)C1NCC11CN1,2.42734,1.47578,1.12907,3.856,72.81,-0.2288,0.0145,0.2432,1120.5963,0.148405,-435.235534,-435.226784,-435.22584,-435.269776,32.61,-1683.641159995,-1694.147543182,-1704.223455195,-1561.634585125
gdb_99404,CNC(=NC)C(O)C#N,1.90259,1.37142,0.93593,1.7581,76.99,-0.2347,-0.0187,0.216,1303.4346,0.145457,-435.26388,-435.253107,-435.252163,-435.30092,36.631,-1701.428530109,-1710.665462589,-1720.741374602,-1581.177725421
gdb_27693,Cc1cc(c([nH]1)C#N)O,2.96316,1.26495,0.89144,4.3848,79.09,-0.2135,-0.0148,0.1987,1236.8414,0.113166,-416.869903,-416.861223,-416.860279,-416.903699,31.32,-1603.4938279881,-1611.379106082,-1619.67603008,-1501.5719336811
gdb_85088,OC1CC(=O)C(C=O)=C1,2.44057,1.32007,0.89018,3.7613,70.23,-0.2479,-0.0887,0.1592,1228.5721,0.11125,-457.799832,-457.791399,-457.790455,-457.833535,30.075,-1583.7229019251,-1591.7631747421,-1600.0600987401,-1481.846815775
gdb_63023,CC1(O)C2CC2NC1=O,2.30656,1.79453,1.38477,2.9083,71.4,-0.2393,0.0201,0.2594,999.9396,0.147797,-439.116132,-439.107808,-439.106864,-439.148571,32.686,-1769.5904402161,-1780.364769746,-1790.440681759,-1646.812656785
gdb_64036,CC1(CC=CN1C=O)C,2.30345,1.52192,1.15166,4.0096,83.22,-0.2096,0.0007,0.2102,1148.927,0.170606,-403.196049,-403.187008,-403.186063,-403.230284,34.175,-1956.0723098181,-1968.1744483921,-1979.435724906,-1821.3065944511
gdb_79990,CN1C2C=CC1(C)C2O,2.12564,1.75888,1.65396,2.0247,79.98,-0.1918,0.0164,0.2082,1000.1732,0.169295,-403.085205,-403.076349,-403.075405,-403.117759,34.934,-1886.516702222,-1898.7349299611,-1909.996833984,-1750.696144226
gdb_131472,OC1C=CC2=NNC=C12,3.33444,1.59127,1.13018,1.5217,73.51,-0.2193,-0.0198,0.1994,1012.6508,0.115982,-416.82125,-416.814357,-416.813413,-416.852437,27.223,-1572.9636326111,-1581.970269288,-1590.2671932861,-1469.4045673231
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_28176,c1c2c([nH]c1N)ocn2,5.33377,1.2884,1.04229,3.1443,70.29,-0.188,0.0166,0.2046,1061.8958,0.104018,-432.891531,-432.884369,-432.883425,-432.923108,27.278,-1468.461421296,-1476.410077799,-1484.114005792,-1371.524458485
gdb_98926,CCC(=O)OC(=N)C#N,4.0782,0.83928,0.7685,2.6445,69.73,-0.2984,-0.0759,0.2225,1478.9446,0.109814,-453.985211,-453.975623,-453.974678,-454.021595,32.156,-1539.1747829971,-1546.48965541,-1554.785951899,-1438.62085831
gdb_125379,Cc1c[nH]nc1CC#N,2.94745,1.26623,0.97975,4.8344,74.58,-0.2466,0.0087,0.2553,1182.5819,0.125761,-396.974697,-396.966211,-396.965267,-397.008603,30.36,-1656.982067639,-1665.877635223,-1674.767555226,-1548.391635189
gdb_28795,c1c(n2c(n1)OCC2)N,3.2144,1.65771,1.11741,4.6187,70.41,-0.1876,0.0472,0.2348,1035.5037,0.127899,-434.090476,-434.082868,-434.081924,-434.122884,28.003,-1592.958579387,-1602.404472364,-1611.294392367,-1483.172114783
gdb_106998,OCC12NC1C(O)C2=O,2.97511,1.29465,0.999,4.665,65.63,-0.2271,-0.0255,0.2016,1154.2953,0.123226,-474.975299,-474.966613,-474.965669,-475.008928,31.626,-1544.8832323701,-1553.6526706451,-1562.542590648,-1435.967122749
gdb_17602,NC(=N)C(=O)C1CO1,4.46055,1.41432,1.15805,3.1055,61.22,-0.2542,-0.0666,0.1876,995.6432,0.106488,-415.851572,-415.843634,-415.842689,-415.884505,28.28,-1359.163158694,-1366.624240704,-1374.328168697,-1265.570818853
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_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_37922,C1C2C3C4C(CCN24)N13,2.89011,2.18557,2.02806,0.7449,76.57,-0.1978,0.0774,0.2752,816.8094,0.164264,-381.998186,-381.992433,-381.991488,-382.027864,25.595,-1819.98317797,-1833.2600133921,-1843.928293901,-1688.9913017291
gdb_19332,N#CC12CC1C1OC21,5.01592,1.70761,1.52207,3.4575,62.5,-0.258,0.0032,0.2611,806.4374,0.095671,-361.394555,-361.388373,-361.387429,-361.424787,24.021,-1358.0035220621,-1365.67921215,-1372.790771647,-1269.965891889
gdb_120607,CCCC1CC1(O)C=O,3.40934,0.77627,0.70746,2.6132,81.44,-0.246,-0.0249,0.221,1675.3796,0.17942,-424.229615,-424.219239,-424.218295,-424.265459,37.429,-1989.0635954931,-2001.2165622961,-2013.0714623241,-1848.6741444681
gdb_110710,CCC1C2C=CC1C2O,2.5155,1.38163,1.12861,1.2512,82.97,-0.2241,0.0154,0.2395,1192.3211,0.183017,-387.056789,-387.048268,-387.047324,-387.089697,33.799,-2017.289577822,-2030.6072013291,-2042.462101357,-1875.3137840451
gdb_49398,O=CC1C2C3C2C(=O)N13,2.63197,2.05918,1.42595,6.0505,65.25,-0.2485,-0.0439,0.2046,882.4237,0.099916,-436.628443,-436.621388,-436.620444,-436.660431,26.325,-1464.2464433431,-1472.2628708181,-1479.966798811,-1367.9275768971
gdb_13629,CCC(O)C1NC1C,3.66879,1.16664,1.0286,2.2588,75.38,-0.243,0.0713,0.3144,1248.0309,0.187284,-366.241619,-366.231842,-366.230898,-366.276462,35.286,-1888.1733259821,-1900.701543167,-1912.557070704,-1749.54529272
gdb_76316,NC1C(O)C(O)C1C#N,1.94643,1.81686,1.3002,3.7766,68.01,-0.2458,0.0146,0.2604,1030.5637,0.135995,-455.132686,-455.123609,-455.122665,-455.16644,33.512,-1631.374052858,-1640.786687858,-1650.269603866,-1515.798817729
gdb_100942,CCC(O)C(CC)CO,2.42609,0.91203,0.70274,0.1472,85.92,-0.2559,0.0741,0.3301,1698.4574,0.226149,-426.626116,-426.614162,-426.613218,-426.663769,42.877,-2237.1863016741,-2251.9032702511,-2266.130154299,-2071.190090886
gdb_20600,Cc1c(c(no1)N)N,3.38855,2.01185,1.27899,3.6916,64.93,-0.2111,0.0156,0.2267,916.2659,0.119526,-395.978521,-395.970404,-395.96946,-396.010812,29.564,-1426.55386024,-1434.791170883,-1443.0887223901,-1325.821095488
gdb_36215,N#CCC1=CC2CN2C1,4.77837,0.96368,0.88768,4.4597,78.35,-0.2314,-0.0097,0.2217,1295.4575,0.137353,-380.863942,-380.856175,-380.85523,-380.896913,29.289,-1736.086479688,-1746.3224064961,-1755.804694995,-1620.531952356
gdb_76638,CC1C(C)N1C1CCC1,2.72265,1.13159,0.93878,1.2642,90.48,-0.2104,0.0767,0.2872,1391.6614,0.216598,-368.376192,-368.366167,-368.365222,-368.411663,37.372,-2205.10427654,-2220.1437847431,-2233.777045277,-2044.628262425
gdb_105866,OCC12C(O)C1OC2=N,2.23929,1.51836,1.13686,1.0244,66.21,-0.2546,0.0086,0.2633,1096.1473,0.123102,-474.973017,-474.964462,-474.963518,-475.006663,31.636,-1543.4512568321,-1552.302898786,-1561.192818789,-1434.545814864
gdb_33209,COCCc1cnco1,5.85964,0.69439,0.66027,1.9907,75.15,-0.2392,0.0033,0.2426,1692.9283,0.147868,-439.106148,-439.097263,-439.096319,-439.141279,30.806,-1763.3253903601,-1773.7476873411,-1783.823599354,-1642.236861157
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_93017,CC12CC1C=CCC2O,2.23359,1.81479,1.20164,1.0609,83.55,-0.2239,0.0205,0.2444,1100.3618,0.183468,-387.095809,-387.08725,-387.086306,-387.128287,34.329,-2041.774979002,-2055.0687571671,-2066.923657195,-1899.5293563551
gdb_34561,N#CC1=CC2CCC1C2,3.54672,1.2832,1.21173,4.6723,83.1,-0.2557,-0.0423,0.2134,1081.8449,0.151729,-364.848974,-364.842007,-364.841063,-364.880345,28.173,-1875.29809632,-1886.9252105811,-1897.001122594,-1752.362180621
gdb_96379,OC1CCOCC11CC1,2.35618,1.67338,1.13797,1.8763,78.54,-0.2466,0.0731,0.3197,1123.4252,0.183961,-424.21877,-424.210403,-424.209458,-424.251237,33.4,-1982.2582603881,-1995.6718927721,-2007.526165291,-1839.74971147
gdb_32751,CCOc1c(nco1)C,3.16227,1.09899,0.84898,2.5371,75.88,-0.216,0.0148,0.2308,1374.6486,0.146704,-439.118793,-439.109562,-439.108618,-439.15411,32.34,-1771.2602416651,-1781.465420532,-1791.541332545,-1650.288429136
gdb_48018,O=CC#CC1OCC1=O,3.85162,0.75191,0.6792,2.9566,73.54,-0.2734,-0.0768,0.1966,1568.7747,0.085947,-456.52023,-456.511566,-456.510622,-456.555457,28.815,-1408.6127504211,-1414.730963171,-1421.841895159,-1321.063949759
gdb_74206,CC1=CC(=O)NCC=C1,2.32398,1.58855,1.00561,4.1726,82.77,-0.2294,-0.0466,0.1828,1181.4099,0.149087,-401.997889,-401.989511,-401.988567,-402.03088,31.777,-1832.067746292,-1842.808817845,-1852.884729858,-1709.8923715011
gdb_84692,CC1C=CC2CCC1O2,2.84684,1.6334,1.40002,1.3853,82.26,-0.238,0.0194,0.2574,1036.8511,0.185729,-387.115972,-387.108387,-387.107443,-387.147657,31.026,-2054.4274429691,-2068.3324149001,-2080.187314928,-1911.6842056851
gdb_9220,COC(=O)COC=O,6.69874,0.99964,0.89935,5.4375,56.11,-0.2784,-0.0116,0.2668,1216.3371,0.10466,-456.858801,-456.850115,-456.849171,-456.893327,28.243,-1387.8986783311,-1394.890383609,-1402.594939111,-1295.410126821
gdb_101291,OCC(O)C1NC1C#C,2.36643,1.15605,0.90881,1.8293,74.03,-0.2534,0.0268,0.2802,1305.0302,0.145856,-439.006802,-438.997278,-438.996333,-439.041618,35.332,-1700.9848812461,-1711.006199976,-1721.08148448,-1579.698686708
gdb_130030,c1nc(n(n1)CC#N)N,3.32262,1.34391,1.04498,1.8158,67.29,-0.2389,-0.006,0.233,1082.4819,0.1035,-429.079306,-429.07142,-429.070476,-429.112496,28.186,-1425.416813932,-1432.91052641,-1440.614454403,-1329.131832972
gdb_72853,CC12CNC1C(N2)C#N,3.05865,1.26709,1.06541,5.1459,76.6,-0.2405,0.0221,0.2626,1162.2865,0.148487,-398.09139,-398.083031,-398.082086,-398.124447,31.766,-1729.865355462,-1740.6177221771,-1750.693006681,-1607.371206099
gdb_107994,OCC12CC3C1COC23,2.46101,1.9328,1.40759,2.0216,74.27,-0.2414,0.0826,0.324,972.2207,0.161357,-422.97712,-422.969816,-422.968872,-423.008693,29.54,-1830.9633304521,-1843.2668994151,-1853.935807433,-1701.2647502601
gdb_52021,O=CNCC(C#C)C#N,2.33523,1.12458,0.86888,2.8376,72.35,-0.2709,0.0007,0.2717,1310.4311,0.111031,-416.805629,-416.796166,-416.795222,-416.841026,32.709,-1563.1613145221,-1570.5552530691,-1578.852177067,-1462.244062124
gdb_27757,Cc1cc(n2c1CC2)C,2.18605,1.74901,0.9959,1.8532,89.8,-0.1832,0.059,0.2422,1228.9989,0.171201,-366.029626,-366.020357,-366.019413,-366.065192,33.161,-1988.3162322741,-2000.2759263051,-2011.537830328,-1854.6417550581
gdb_114065,CCC1OC2(C)CC12C,2.58115,1.21901,0.9923,1.5981,86.72,-0.2228,0.0854,0.3082,1348.6321,0.203471,-388.27187,-388.261754,-388.260809,-388.306453,38.066,-2151.912221137,-2166.006073277,-2179.046337806,-1997.616543163
gdb_100182,CC(O)C(O)(CO)C=O,2.02744,1.39647,1.10872,4.007,67.5,-0.2433,-0.0243,0.219,1188.4444,0.155134,-497.298109,-497.287571,-497.286627,-497.333288,38.26,-1759.0351113271,-1769.3080611661,-1779.9769691841,-1631.087281245
gdb_97890,COC(=O)CC#CCO,6.68104,0.52839,0.50587,1.0595,74.91,-0.2483,0.0129,0.2612,2127.447,0.132418,-458.952766,-458.941988,-458.941044,-458.991543,35.139,-1679.3477434171,-1687.693613117,-1697.176529125,-1567.284676161
gdb_92308,CN1CC2CCC(=O)C12,2.36056,1.68459,1.1423,3.0429,79.35,-0.2115,-0.0163,0.1951,1123.2189,0.171935,-403.15363,-403.145321,-403.144377,-403.18671,31.616,-1929.4540055471,-1942.0154807091,-1953.277384732,-1793.963517285
gdb_66447,OC12C3C1C1(O)C3C21O,2.59929,1.72055,1.3645,1.458,64.59,-0.2117,0.045,0.2567,950.7073,0.109761,-457.62635,-457.618474,-457.61753,-457.658104,31.235,-1474.8613855871,-1483.251180917,-1491.548104915,-1371.7622843961
gdb_107633,COC12CC1CCC2C,2.09585,1.5813,1.23194,1.2299,84.78,-0.2362,0.0825,0.3187,1178.3193,0.206047,-388.288122,-388.278855,-388.277911,-388.321821,35.833,-2162.110497405,-2176.7371046861,-2189.777996724,-2007.2601014751
gdb_52264,O=CNCC1CC=CC1,4.45022,0.79728,0.72543,3.5903,81.62,-0.2437,0.0215,0.2652,1560.6333,0.17215,-403.188439,-403.179436,-403.178492,-403.224294,32.613,-1951.296966328,-1963.422950244,-1974.684854267,-1817.547815541
gdb_128797,Cc1nc([nH]n1)COC,6.57785,0.80402,0.72623,3.1825,75.43,-0.2442,0.0229,0.2671,1568.7528,0.14787,-435.292671,-435.283265,-435.282321,-435.328733,32.115,-1719.495141728,-1729.589879011,-1739.665791024,-1598.630633238
gdb_129329,N=C1ON=NN1CC#N,3.14615,1.28299,1.0329,3.1145,61.89,-0.2693,-0.0631,0.2061,1085.2973,0.077314,-464.938468,-464.930807,-464.929862,-464.972157,26.529,-1200.706468541,-1206.563637547,-1213.080946021,-1117.849552672
gdb_17010,C#CC1C2CC1C2=O,6.38132,1.39121,1.33101,2.5375,68.57,-0.2456,0.0031,0.2486,907.0543,0.106664,-345.33087,-345.324122,-345.323178,-345.361662,26.032,-1466.6447827411,-1474.8544829881,-1482.55903849,-1372.5811836411
gdb_43036,O=C1C2NC3C2C13C#C,2.93914,1.66168,1.22189,4.2467,74.02,-0.2308,-0.0059,0.225,981.6913,0.100295,-399.451915,-399.444732,-399.443788,-399.483462,28.12,-1490.149387354,-1498.086121186,-1505.790049179,-1393.809813111
gdb_90702,CC1C=CC2C(O)CC12,2.94428,1.34938,1.15206,1.742,82.88,-0.2356,0.0116,0.2472,1155.6756,0.184045,-387.092333,-387.084103,-387.083159,-387.124851,33.048,-2039.5937577181,-2053.0939863441,-2064.948886372,-1897.3732354311
gdb_30080,Cn1cncc1CC=O,3.0551,1.26629,0.99584,2.0053,76.11,-0.2238,-0.0353,0.1885,1176.8805,0.136501,-418.053969,-418.045328,-418.044384,-418.088099,30.45,-1718.654279668,-1728.341136101,-1737.824052109,-1603.571011595
gdb_109432,CCC1C(=O)CC1(C)O,2.12986,1.33569,1.02366,2.9787,79.11,-0.2348,-0.0165,0.2182,1279.3672,0.179337,-424.24429,-424.234229,-424.233285,-424.279063,37.671,-1998.272290068,-2010.6229222061,-2022.4778222341,-1857.210776904
gdb_27401,c1c(=O)cc(oc1O)O,2.0583,1.81996,0.9659,6.6128,64.33,-0.2283,-0.0168,0.2116,1100.5907,0.0887,-493.754751,-493.747032,-493.746088,-493.786909,28.899,-1419.1009358471,-1425.811517093,-1432.922449081,-1329.370286392
gdb_126366,CCc1nc(no1)C=O,5.8204,0.87136,0.80523,4.6135,69.58,-0.274,-0.0816,0.1923,1398.1219,0.111796,-453.960394,-453.951973,-453.951028,-453.994843,28.876,-1523.6018921441,-1531.6490675601,-1539.945364049,-1421.833737542
gdb_28268,C1COc2c1nc(o2)O,4.82751,1.28304,1.02696,2.1046,63.06,-0.189,0.0372,0.2263,1078.8313,0.102402,-473.832294,-473.824935,-473.823991,-473.86485,26.722,-1455.488927739,-1463.313964969,-1471.017892962,-1359.270462733
gdb_90333,CC12CCC=C1CC2O,2.85513,1.43839,1.20539,1.4249,85.01,-0.2219,0.0188,0.2408,1121.6455,0.182759,-387.076742,-387.068112,-387.067168,-387.109333,34.281,-2029.8102648991,-2043.0594899251,-2054.914389953,-1887.6355507691
gdb_46443,O=C1CCC2(CN12)C#N,3.60637,1.26151,1.10274,4.0019,70.18,-0.2744,-0.0319,0.2424,1079.3978,0.113374,-416.826458,-416.818831,-416.817887,-416.859313,28.183,-1576.2316994831,-1584.7777445541,-1593.074668552,-1473.719319207
gdb_68323,OC12CN(C1)C2CC#N,3.11612,1.17013,1.00346,4.6446,73.31,-0.2626,0.032,0.2946,1193.3844,0.13629,-417.938836,-417.93066,-417.929716,-417.972197,30.786,-1646.407285971,-1656.385934089,-1665.868850097,-1530.841463477
gdb_16499,CC12CC1C1CC2O1,3.61103,2.28285,1.9214,1.5781,70.02,-0.24,0.0919,0.3319,779.7881,0.155605,-347.754709,-347.748272,-347.747328,-347.784771,26.801,-1731.922329964,-1743.8813964861,-1753.957936008,-1610.65872575
gdb_129488,c1cn(nc1N)C(=O)N,4.13147,1.17135,0.91356,3.1994,71.56,-0.2169,-0.0089,0.208,1197.5027,0.114684,-450.192838,-450.184545,-450.1836,-450.225863,30.806,-1508.587484301,-1516.71435336,-1525.010649849,-1405.565566717
gdb_22569,ON=C1C(O)C(O)C1O,2.6914,1.30908,1.04618,3.4449,64.71,-0.2512,-0.0297,0.2215,1136.4695,0.121284,-512.078779,-512.069097,-512.068153,-512.113889,34.562,-1473.1420109271,-1481.285822729,-1490.175742732,-1364.899218463
gdb_129347,N=COC1=NNC(=O)N1,7.13102,0.86912,0.77618,2.488,63.35,-0.2289,-0.0157,0.2132,1346.8246,0.090153,-486.097603,-486.089522,-486.088578,-486.131322,28.086,-1312.493431837,-1318.975599807,-1326.086531795,-1223.0219435991
gdb_66602,OC12C3C1C1N=C2NC31,3.01582,1.99289,1.95911,3.1397,67.17,-0.1913,-0.0775,0.1138,787.1401,0.111621,-416.614885,-416.608281,-416.607337,-416.645319,27.483,-1443.4677378261,-1452.655724604,-1460.952648602,-1339.436158261
gdb_50786,C(CC#N)C#CCC=O,10.52326,0.42126,0.4163,2.362,80.61,-0.261,-0.0383,0.2227,2435.9616,0.121446,-400.746724,-400.736605,-400.735661,-400.7855,33.089,-1674.802068221,-1682.6735411171,-1691.56346112,-1569.627794767
gdb_13119,COCC1CCC1=O,4.04898,1.2052,1.02543,2.2674,69.47,-0.2379,-0.0218,0.2161,1167.4368,0.152015,-384.934371,-384.92561,-384.924665,-384.969086,30.409,-1707.9859991591,-1718.4861072561,-1728.562019269,-1589.38617065
gdb_51487,O=CCC1C=CC2CC12,3.88524,1.00344,0.89844,2.9264,81.05,-0.236,-0.0213,0.2147,1314.998,0.159376,-385.89362,-385.885417,-385.884472,-385.927346,30.971,-1915.242181715,-1926.9822475961,-1937.650528105,-1787.150652072
gdb_82362,CC1C2CC2OC1C=O,2.14197,1.80768,1.36947,3.2678,74.25,-0.2338,-0.0273,0.2065,1029.94,0.15882,-423.018163,-423.009905,-423.00896,-423.05099,31.629,-1856.7181823391,-1868.4231077161,-1879.091388225,-1727.8064984331
gdb_106831,CCC12CCC1(CC)O2,2.79596,1.12347,0.92881,1.6999,86.53,-0.2368,0.0841,0.3208,1405.8899,0.203933,-388.27652,-388.266457,-388.265512,-388.311791,37.39,-2154.8301379871,-2168.9572481041,-2181.997512633,-2000.9661862051
gdb_30600,CNC(=O)c1cnc[nH]1,4.53073,1.02666,0.85368,5.5655,74.83,-0.2366,-0.0226,0.214,1307.8288,0.126474,-434.134261,-434.125797,-434.124852,-434.168237,29.932,-1620.434060952,-1629.342806225,-1638.232098719,-1511.63153046
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_84409,CC1C=CN(C=O)C1=O,3.22963,1.29573,0.98137,3.4683,73.58,-0.2437,-0.0374,0.2062,1171.8398,0.124254,-437.959034,-437.950811,-437.949867,-437.992111,30.0,-1671.352651248,-1680.413253699,-1689.303173702,-1562.3461803311
gdb_132671,c1cc(c(cc1F)F)F,3.09989,1.27809,0.90497,1.1978,60.28,-0.2445,-0.0223,0.2222,1104.878,0.075979,-529.89637,-529.889603,-529.888659,-529.927744,25.975,-1354.6218760611,-1361.0419206401,-1367.5598566231,-1271.602435361
gdb_34946,C#CC1C2NC3C2OC13,3.64557,1.53942,1.33351,1.634,73.43,-0.2302,0.0484,0.2786,956.7845,0.12562,-400.642331,-400.635679,-400.634735,-400.673246,27.407,-1609.2945211841,-1619.341567783,-1628.231487786,-1499.187399481
gdb_13748,NC(=O)N1CC1C#N,3.49838,1.77098,1.34733,6.2141,59.73,-0.2687,0.008,0.2767,881.2772,0.09574,-394.795906,-394.788275,-394.787331,-394.828235,27.186,-1312.303924119,-1319.069098648,-1326.180658145,-1224.965966481
gdb_118874,CCCC1(C)OC2CC12,2.92455,1.05969,0.93638,1.4634,85.54,-0.2309,0.0874,0.3183,1403.1987,0.204208,-388.260558,-388.25093,-388.249986,-388.295002,36.923,-2144.8138393291,-2159.2139158611,-2172.254807899,-1990.4309376041
gdb_26647,C#Cc1coc(c1N)O,3.42773,1.27508,0.93286,0.7536,74.01,-0.1931,-0.0047,0.1884,1162.3932,0.09972,-436.671924,-436.663288,-436.662344,-436.70487,32.163,-1491.531162172,-1498.555497918,-1506.259425911,-1395.813449348
gdb_33578,C1CC(NC1)(C#N)C#N,2.27895,1.53117,1.20141,4.5837,72.92,-0.2717,-0.0149,0.2569,1075.1386,0.126004,-396.948378,-396.939868,-396.938924,-396.983075,30.229,-1640.466658268,-1649.347165636,-1658.237085639,-1532.372585437
gdb_125357,Cc1cnnn1CCO,3.04933,1.07313,0.85094,3.4896,74.3,-0.2475,0.0018,0.2493,1344.8318,0.148062,-435.265364,-435.256226,-435.255282,-435.300216,32.195,-1702.359753465,-1712.62266316,-1722.698575173,-1580.735959085
gdb_115551,COC1CCC1(O)C#N,2.02766,1.54838,1.14087,2.411,73.31,-0.2619,0.0121,0.2741,1144.7881,0.145741,-439.070911,-439.061474,-439.06053,-439.105223,34.162,-1741.2138557271,-1751.2897677401,-1761.365679753,-1619.6113966531
gdb_68456,CC12CC(C1)OCC2=O,2.40671,1.92325,1.30162,2.3454,74.78,-0.2433,-0.0153,0.228,1010.3689,0.159401,-423.037491,-423.029404,-423.02846,-423.070118,31.406,-1868.8466762911,-1880.6589057071,-1891.327813725,-1739.809490585
gdb_54588,CC(=O)C12CNC1CN2,2.65452,1.54967,1.16447,1.6784,75.81,-0.2225,-0.0194,0.2031,1099.0005,0.159473,-419.171061,-419.162387,-419.161443,-419.204979,32.341,-1791.787943582,-1803.2311977061,-1813.900105724,-1663.2006818291
gdb_2500,C(=N)N(C=O)C=O,4.51369,2.23839,1.49634,5.1121,51.59,-0.2644,-0.0498,0.2146,738.6691,0.077313,-376.604739,-376.597743,-376.596799,-376.636213,23.0,-1108.463900559,-1113.849810306,-1119.776005302,-1036.454105264
gdb_4562,Cn1cc(oc1=O)O,4.09452,1.80732,1.26391,3.0274,56.36,-0.1975,0.0474,0.2449,889.6083,0.094933,-435.785975,-435.778304,-435.777359,-435.818106,26.892,-1330.271389316,-1337.011463485,-1344.122395473,-1242.91335139
gdb_85054,CC1NC(=O)C(O)C1C,2.31783,1.53557,1.18113,2.8579,75.04,-0.238,0.0219,0.2599,1128.503,0.171537,-440.337118,-440.327948,-440.327004,-440.370619,34.98,-1907.918524176,-1919.93908658,-1931.200990603,-1772.436193531
gdb_32949,COCc1ccc(o1)N,4.24422,0.86657,0.75574,0.7197,79.33,-0.1841,0.0285,0.2127,1520.5996,0.147185,-439.098727,-439.089496,-439.088552,-439.133473,33.125,-1758.6686460711,-1768.873824938,-1778.949736951,-1637.3385259031
gdb_12965,CC1C2CC(O)C12O,2.24788,2.20382,1.79062,0.9407,67.78,-0.2465,0.0726,0.3191,876.1395,0.15263,-384.904165,-384.895846,-384.894902,-384.936194,31.801,-1689.031462305,-1699.8089293801,-1709.885468902,-1568.7461446221
gdb_130612,c1c(=O)nc(on1)C#N,3.72795,1.30903,0.96883,2.787,63.03,-0.294,-0.1179,0.1761,1065.4804,0.053917,-467.58984,-467.582901,-467.581957,-467.621957,24.27,-1143.156990642,-1147.690743167,-1153.02268714,-1073.044782563
gdb_80357,CC1(OC2C(O)C12)C#C,3.5046,1.30956,1.14559,1.4383,73.79,-0.2436,0.0208,0.2644,1088.0647,0.133265,-421.738143,-421.72959,-421.728646,-421.770784,33.313,-1681.345732073,-1691.0884368071,-1700.571352815,-1565.688293265
gdb_36869,C(C1CO1)C1=NCCO1,4.93102,0.86629,0.79388,2.2235,73.52,-0.2442,0.0273,0.2715,1452.7046,0.148153,-439.078762,-439.070283,-439.069339,-439.113603,29.886,-1746.140428886,-1756.817494521,-1766.893406534,-1624.869922073
gdb_90311,CC1CC2=CNC(=O)C12,2.6535,1.6376,1.26823,3.1164,78.33,-0.2061,-0.0044,0.2017,1033.9651,0.148971,-401.964265,-401.95643,-401.955486,-401.996465,30.601,-1810.968383676,-1822.0501926161,-1832.126104629,-1688.2966492661
gdb_72321,CC12CC=C3CCC1C23,3.05325,1.7001,1.34313,0.5879,88.06,-0.2191,0.0002,0.2193,1033.7731,0.184864,-349.926413,-349.919,-349.918055,-349.957575,31.195,-2072.1533172011,-2086.1668481891,-2098.021120708,-1929.3379163821
gdb_9968,COC1(C)C(O)C1O,2.48098,1.91332,1.64669,1.6926,63.86,-0.2278,0.0656,0.2934,914.149,0.15129,-422.039725,-422.030744,-422.0298,-422.072581,33.23,-1637.420729582,-1647.7821581901,-1657.8586977121,-1517.3983381701
gdb_35797,N#CC1CNC2CC2O1,3.75606,1.21564,1.0162,4.6426,72.94,-0.2277,0.0133,0.241,1149.5945,0.137879,-417.981873,-417.974224,-417.97328,-418.014145,29.539,-1673.413390804,-1683.722736165,-1693.205652173,-1557.164211009
gdb_90009,CC1CC2(CNC2=O)O1,2.98597,1.37434,1.11281,3.5017,72.93,-0.2321,0.0183,0.2504,1131.0912,0.147348,-439.093027,-439.084475,-439.08353,-439.126674,31.645,-1755.0918447711,-1765.7231022491,-1775.798386753,-1633.072092212
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_14093,CC1CC11COC1C,3.18062,1.58796,1.41872,1.8124,75.12,-0.2379,0.0797,0.3175,1008.5704,0.175938,-348.978513,-348.969964,-348.96902,-349.011359,31.953,-1872.0187342861,-1884.4296072881,-1895.69213882,-1739.1311533561
gdb_120176,CCCN1C2CC1C2=O,3.17713,1.03243,0.89415,2.0126,81.37,-0.2461,0.0041,0.2503,1383.7675,0.170086,-403.093738,-403.084871,-403.083926,-403.127961,33.029,-1891.871236519,-1904.0825616591,-1915.343838173,-1757.0979910441
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_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_51316,C1COCC=C1NC=O,3.84016,1.04047,0.84353,3.3021,78.95,-0.2206,-0.0052,0.2153,1325.2196,0.149171,-439.116893,-439.108595,-439.107651,-439.150657,30.714,-1770.067974565,-1780.858619329,-1790.934531342,-1648.1216405591
gdb_88104,CC1CC11CC=CCO1,3.34697,1.26675,1.07241,1.0186,84.13,-0.239,0.0261,0.2651,1208.0396,0.182937,-387.086287,-387.077788,-387.076844,-387.119055,33.459,-2035.7998383041,-2049.1312670091,-2060.986167037,-1893.7361932671
gdb_12460,C1CN=CNC(=O)N1,3.7189,1.96982,1.35144,1.8258,64.01,-0.2422,-0.0009,0.2413,868.1287,0.122761,-396.030941,-396.024023,-396.023079,-396.062351,25.757,-1459.44788202,-1468.437575954,-1476.735127461,-1358.162281839
gdb_127987,CN=C1ON=C2CCN12,3.96096,1.30217,1.00914,4.0791,75.01,-0.2173,-0.0006,0.2167,1155.9006,0.124745,-434.014567,-434.006558,-434.005614,-434.047691,28.809,-1545.324998706,-1554.519260574,-1563.409180577,-1435.987830546
gdb_55597,C(=O)NC(=O)NC(=N)N,5.06475,0.82734,0.71395,2.8745,68.74,-0.2381,-0.0282,0.2099,1480.2289,0.112836,-487.334152,-487.324944,-487.324,-487.369281,32.448,-1460.587438364,-1468.139509179,-1476.436433177,-1358.629776044
gdb_117953,CCOC(C)C(=O)OC,2.06763,1.12825,0.80717,2.4356,77.12,-0.2479,0.0066,0.2545,1508.3035,0.178938,-461.39155,-461.380366,-461.379422,-461.429278,38.097,-1954.0034126451,-1965.648724667,-1977.503624695,-1814.540164904
gdb_41059,C1OC23CC4C5C2C5C134,3.24666,2.15949,1.90276,1.7339,73.48,-0.2257,0.0547,0.2804,796.3195,0.138063,-384.551711,-384.545929,-384.544985,-384.581354,25.479,-1701.0338269481,-1712.5159866301,-1721.998902638,-1583.75113983
gdb_21702,c1cnoc1N=CN,8.11627,1.20778,1.05141,4.3815,70.65,-0.2109,-0.0257,0.1852,1043.2445,0.096431,-394.78652,-394.779187,-394.778243,-394.818704,25.672,-1306.414124645,-1313.366296856,-1320.477856353,-1218.985178202
gdb_23834,c1nc(c(=O)[nH]n1)F,3.42417,2.46076,1.4318,2.4156,51.8,-0.2656,-0.0832,0.1824,746.5158,0.062127,-454.770829,-454.765048,-454.764104,-454.800972,21.117,-1063.674818175,-1068.934598613,-1074.267170095,-994.8527686
gdb_35640,C#CC1CC=CCC=C1,2.32877,1.44822,1.22583,0.826,87.72,-0.2339,0.0164,0.2503,1132.9295,0.159675,-348.723286,-348.714705,-348.71376,-348.757083,32.837,-1945.031916472,-1956.5354114601,-1967.203691969,-1817.2409636401
gdb_99511,COC(C#N)C(=O)CO,2.43521,1.12053,0.82729,4.1328,66.82,-0.2829,-0.0527,0.2302,1356.7848,0.120477,-475.021664,-475.011586,-475.010642,-475.058441,33.929,-1573.977687155,-1581.873632902,-1590.763552905,-1467.0369758661
gdb_109282,CCC1=CCOC(=O)C1,2.78308,1.1511,0.8804,4.4516,78.69,-0.252,0.0076,0.2597,1343.1361,0.159082,-423.077746,-423.068667,-423.067723,-423.113541,32.52,-1894.1070510861,-1905.2967915741,-1915.965699592,-1767.0578138921
gdb_113211,CC1(OC1CO)C1CC1,2.88854,1.00822,0.89504,2.2278,78.63,-0.2557,0.0798,0.3355,1400.4363,0.180642,-424.189645,-424.179769,-424.178824,-424.225273,36.334,-1963.982060763,-1976.4487820661,-1988.303054585,-1823.4570677941
gdb_44147,O=C1CN2C(C3CO3)C12,3.09018,1.40206,1.238,3.6508,69.18,-0.2427,-0.0226,0.22,1034.3913,0.12375,-437.816644,-437.809081,-437.808137,-437.849436,28.375,-1582.001644738,-1591.476403129,-1600.366323132,-1472.816333756
gdb_70859,CC12CC3(C)N=CN1C23,3.00831,1.70083,1.3589,2.0701,78.95,-0.2394,-0.0023,0.2371,1011.4887,0.159545,-382.045019,-382.037221,-382.036276,-382.076638,31.377,-1849.3713069671,-1861.3648864841,-1872.033166993,-1719.5974256951
gdb_87379,CC1OC(=O)C11CN1C,2.14948,1.58877,1.13189,5.1168,73.27,-0.2485,0.0,0.2486,1139.3213,0.146121,-439.080655,-439.07182,-439.070876,-439.114101,32.502,-1747.3283034231,-1757.781975854,-1767.857887867,-1625.182421555
gdb_100488,CCC(O)C#CCC#N,3.51751,0.60554,0.56534,2.492,81.54,-0.2739,0.0116,0.2855,1972.55,0.14515,-401.931873,-401.921325,-401.920381,-401.969687,36.174,-1790.6421121481,-1800.0214891711,-1810.097401184,-1671.4932132641
gdb_18942,C#CC1C2C3CC2N13,6.6865,1.55186,1.48815,1.815,72.01,-0.2342,0.0292,0.2635,857.4276,0.118829,-325.38619,-325.379844,-325.3789,-325.416464,25.248,-1489.087642126,-1498.4381537351,-1506.735705242,-1387.9614292311
gdb_25451,c1c(ncn1C=O)C=O,7.20689,0.87785,0.78254,4.8646,71.17,-0.2592,-0.0794,0.1798,1325.595,0.089642,-452.804293,-452.796797,-452.795853,-452.836849,26.321,-1425.989729649,-1432.8402454021,-1439.95117739,-1336.404662282
gdb_127773,Cn1c2c(cco2)nn1,3.49433,1.7356,1.16821,3.7957,69.76,-0.2276,-0.0111,0.2165,975.4295,0.103236,-432.85411,-432.847212,-432.846267,-432.88568,25.699,-1444.979407007,-1453.093725886,-1460.79702637,-1348.038051633
gdb_100308,CCC(C)(CC)C1CO1,1.85146,1.32781,1.1475,1.5997,88.03,-0.2611,0.0783,0.3394,1316.1143,0.226889,-389.477368,-389.466533,-389.465589,-389.512669,40.714,-2280.5214457051,-2295.9412243621,-2310.16810841,-2113.3053574211
gdb_5911,CC(O)(CC#C)C#N,4.1127,1.2814,1.21736,2.9417,67.19,-0.2802,0.0091,0.2893,1018.0548,0.115338,-362.639964,-362.630947,-362.630003,-362.673227,32.506,-1511.6572583291,-1519.33106589,-1527.628617397,-1412.150646163
gdb_126534,CCCc1cnnnn1,4.82638,0.88298,0.79918,5.233,76.95,-0.2531,-0.0874,0.1657,1439.423,0.13504,-414.14348,-414.134874,-414.13393,-414.178483,30.229,-1613.9481279281,-1623.6563196671,-1633.1392356751,-1499.0524850461
gdb_17095,N#CC1OC2CC1C2,4.86899,1.6929,1.62214,4.5637,64.65,-0.2692,0.0137,0.2829,817.1569,0.121053,-362.648976,-362.642795,-362.641851,-362.679289,24.23,-1517.312369437,-1526.765792522,-1535.063344029,-1415.954605721
gdb_21835,C(=O)Nc1nnon1,6.45536,1.48654,1.20829,4.0758,51.27,-0.2885,-0.0799,0.2087,873.9524,0.060429,-446.736321,-446.729977,-446.729033,-446.767622,21.694,-989.976396161,-994.882261523,-1000.214833005,-921.485671338
gdb_116956,CCCC#CCC1CN1,6.10099,0.47153,0.46072,1.6224,93.12,-0.2409,0.0513,0.2922,2470.6886,0.193285,-367.165326,-367.154718,-367.153774,-367.203442,37.178,-2073.1265836601,-2086.0231486281,-2098.471044661,-1927.6812926221
gdb_110448,CCC1C2C3C(O)C1N23,2.59177,1.57905,1.21678,2.1013,76.99,-0.25,0.0488,0.2988,1092.1901,0.171929,-403.088092,-403.079875,-403.07893,-403.120807,32.132,-1888.3283207051,-1900.9475266951,-1912.208803209,-1752.6087916581
gdb_15858,CC1CC(=O)N1C=O,2.79847,1.98077,1.24698,5.8999,64.37,-0.2564,-0.0371,0.2193,948.2066,0.117817,-399.847124,-399.839264,-399.83832,-399.879674,27.702,-1504.9761700061,-1513.3753779711,-1521.672929478,-1404.7661202511
gdb_82130,CC1C(CC=O)C2CN12,3.12262,1.12401,0.95972,2.0347,78.79,-0.2359,-0.0267,0.2092,1266.6155,0.169835,-403.109649,-403.100608,-403.099664,-403.14427,33.254,-1901.8555322181,-1913.9576707921,-1925.219574815,-1767.3320353251
gdb_89215,OC1CC2(O)C1OC2=N,2.65418,1.58057,1.21775,1.3575,65.92,-0.2658,0.0055,0.2713,1022.8441,0.123663,-474.995772,-474.987715,-474.986771,-475.02831,30.867,-1557.7302241271,-1566.894365563,-1575.784285566,-1448.129502187
gdb_6339,CCC(=N)NC(=O)N,5.39566,1.07121,0.9045,5.4887,67.3,-0.245,0.0108,0.2559,1259.4282,0.142265,-397.237683,-397.228588,-397.227643,-397.271882,32.377,-1588.837727784,-1598.238440113,-1607.721356121,-1475.9312884321
gdb_21170,CNc1c([nH]nn1)O,3.33971,1.92191,1.30253,3.2354,59.77,-0.2278,0.0108,0.2386,902.5879,0.108834,-412.021852,-412.014431,-412.013487,-412.053912,26.775,-1305.1402813751,-1312.925158029,-1320.629713531,-1210.639936011
gdb_124119,CC#Cc1cn[nH]c1N,3.62845,0.96069,0.76418,3.3956,85.18,-0.195,0.0252,0.2203,1451.5767,0.125496,-396.93268,-396.92357,-396.922626,-396.967763,32.271,-1630.616021986,-1639.120023954,-1648.009943957,-1522.7641676291
gdb_2911,C1CCC(C1)C=O,4.88246,1.89835,1.68988,2.9632,63.7,-0.243,-0.0171,0.2259,793.835,0.149301,-309.744522,-309.737233,-309.736288,-309.777869,25.43,-1629.377946729,-1639.91319533,-1649.396738847,-1519.302827985
gdb_33863,N#CC12CC1C1OC1C2,4.07075,1.30829,1.16313,3.1115,72.28,-0.2748,0.0175,0.2923,1038.0421,0.126008,-400.741587,-400.734602,-400.733658,-400.772915,27.692,-1671.578554488,-1681.4166405901,-1690.306560593,-1561.730594002
gdb_89834,NC1CC2(CC2)OC1=O,3.14583,1.30457,1.02918,3.1262,72.37,-0.243,0.0092,0.2522,1172.7854,0.148535,-439.111427,-439.103201,-439.102256,-439.144275,31.593,-1766.638010371,-1777.4738357831,-1787.549120287,-1644.116878121
gdb_32264,COc1c(nccn1)O,2.69771,1.65124,1.03093,0.4965,72.96,-0.2233,-0.0311,0.1923,1095.1801,0.114176,-454.00044,-453.992783,-453.991839,-454.03274,28.465,-1548.7311175581,-1557.25770985,-1565.5546338481,-1445.614446115
gdb_129195,N=C1NN=C2OCCN12,3.30519,1.70266,1.14463,2.3648,67.77,-0.1979,0.0458,0.2437,997.4636,0.116358,-450.129019,-450.121905,-450.12096,-450.160787,26.768,-1468.54048743,-1477.4071896,-1485.703486089,-1364.729791033
gdb_85671,CC1CC(C#N)C1(C)C,2.40439,1.24538,1.07696,4.2751,86.52,-0.2962,0.0308,0.327,1261.9845,0.192923,-367.236856,-367.226914,-367.22597,-367.271086,37.663,-2118.01230243,-2131.3267883921,-2143.774684425,-1970.1285114181
gdb_25505,c1cnccc1NC=O,4.40586,1.11975,0.89284,3.9982,77.67,-0.2513,-0.0349,0.2164,1213.3732,0.115896,-416.893816,-416.886609,-416.885665,-416.925981,26.971,-1618.4994507051,-1627.309049556,-1635.605973554,-1515.554089219
gdb_108693,C1CC(=C(C1)C=O)CO,2.09717,1.31884,0.85639,2.1891,81.8,-0.2482,-0.0583,0.1898,1338.9824,0.159114,-423.052463,-423.043308,-423.042363,-423.087072,33.048,-1878.2417410391,-1889.3837908431,-1900.052071352,-1750.448278171
gdb_29030,Cc1cncccc1=O,2.6738,1.65875,1.03007,1.9753,85.0,-0.2493,-0.0919,0.1574,1107.1472,0.125497,-400.789261,-400.781451,-400.780507,-400.822047,29.049,-1701.494418554,-1710.8148097311,-1719.704729734,-1592.56136619
gdb_43112,O=C1C2OC3CCN1C23,2.71954,2.0958,1.58737,3.9427,67.55,-0.2427,-0.0095,0.2333,862.5272,0.127343,-437.876972,-437.870599,-437.869655,-437.907786,25.352,-1619.8580076901,-1630.0795017911,-1638.969421794,-1509.431483906
gdb_39583,C1C=CC2CCC=CC12,3.26181,1.46164,1.06502,0.2069,88.64,-0.2333,0.0241,0.2575,1154.3373,0.186163,-349.977801,-349.970504,-349.96956,-350.009218,30.44,-2104.399749693,-2118.4860717251,-2130.340971753,-1961.744363669
gdb_115346,COC1CCC(C)C1C,3.05313,1.06777,0.90699,1.0566,88.78,-0.2442,0.0747,0.3188,1431.0326,0.228791,-389.5042,-389.493853,-389.492909,-389.539309,38.717,-2297.3587671931,-2313.084770242,-2327.31165429,-2130.0221971811
gdb_126253,CCc1c([nH]nn1)C#N,2.0989,1.58849,0.95826,0.393,75.16,-0.2757,-0.058,0.2178,1184.7002,0.114072,-413.010475,-413.002274,-413.00133,-413.044323,29.042,-1530.828913297,-1539.014140693,-1547.311064691,-1428.5794592921
gdb_20874,CCCc1cc[nH]n1,6.48856,1.04133,0.96275,1.9389,74.13,-0.2384,0.0281,0.2666,1243.8696,0.155707,-344.017519,-344.009492,-344.008548,-344.051077,29.108,-1735.962860415,-1746.9235601181,-1757.00009964,-1616.5328374991
gdb_87743,CC1OC11CC(C1)C#C,4.93994,0.85221,0.81029,1.7653,83.47,-0.2551,0.0478,0.3029,1455.1078,0.156826,-385.83343,-385.824337,-385.823392,-385.867334,34.455,-1877.4724150051,-1888.653997876,-1899.322278385,-1749.492581964
gdb_116338,OCC1CCCC2CN12,2.67373,1.40053,1.10798,1.1817,81.09,-0.2218,0.0772,0.2989,1181.8034,0.196586,-404.327028,-404.318468,-404.317524,-404.360091,33.695,-2037.9201912151,-2052.1012671061,-2064.549163139,-1889.0480735281
gdb_128331,CNc1c(c[nH]n1)C=O,2.72513,1.28889,0.88106,2.8111,76.24,-0.2124,-0.0358,0.1766,1258.7073,0.125687,-434.096739,-434.088191,-434.087246,-434.13019,30.667,-1596.888668254,-1605.744702771,-1614.633995265,-1487.756695537
gdb_124487,Cc1c(cno1)C(C)C,2.49421,1.24188,1.01781,3.3912,81.58,-0.2411,-0.0031,0.238,1280.1813,0.169764,-403.164399,-403.154797,-403.153853,-403.199673,34.617,-1936.2116499681,-1947.9617559931,-1959.223660016,-1802.0979164521
gdb_114994,CCC1CC=CC(O)C1,3.13697,0.98563,0.79459,1.7641,87.43,-0.2412,0.0167,0.2579,1502.6379,0.206548,-388.313172,-388.30371,-388.302766,-388.347327,36.457,-2177.8295978551,-2192.3338408811,-2205.374732919,-2023.2653460291
gdb_45827,O=C1NC=NC2COC12,2.59224,1.94554,1.25347,2.5445,66.93,-0.2515,-0.0374,0.2141,954.4301,0.115497,-453.963206,-453.956197,-453.955253,-453.995349,26.176,-1525.366447452,-1534.299665576,-1542.596589574,-1422.151257096
gdb_50190,N=C1NC2C(OC12)C=O,5.04679,1.08334,0.97981,5.0573,69.25,-0.2437,-0.0405,0.2032,1159.2139,0.112044,-453.902585,-453.894873,-453.893928,-453.93544,28.231,-1487.326224363,-1495.81830366,-1504.114600149,-1384.557820415
gdb_68980,CC12CCC1(CC#C)N2,3.26794,1.09145,0.95464,1.9686,85.7,-0.2209,0.0484,0.2692,1306.9841,0.169335,-365.942821,-365.933532,-365.932588,-365.976977,35.348,-1933.845313529,-1945.7924573801,-1957.054361403,-1799.2860486231
gdb_95833,CC1COCC(C)OC1,2.82423,1.21885,0.91946,0.7837,82.6,-0.2387,0.0831,0.3218,1354.2588,0.205996,-425.428513,-425.419033,-425.418089,-425.46256,36.186,-2113.5312606611,-2128.0235810161,-2141.064473054,-1958.643214191
gdb_95101,CC1OCC2CC12C#N,2.46727,1.57317,1.18462,3.2608,76.67,-0.2737,0.025,0.2987,1082.1663,0.148652,-401.965443,-401.957352,-401.956408,-401.99791,31.017,-1811.7075892781,-1822.6287559141,-1832.704667927,-1689.203399771
gdb_39464,C1CC2OC2CN=CO1,2.49534,1.76099,1.15089,2.4892,71.84,-0.2546,-0.0035,0.2511,1048.6185,0.149304,-439.058709,-439.051152,-439.050208,-439.090625,29.411,-1733.5569909091,-1744.812619842,-1754.888531855,-1610.451020271
gdb_121589,CCCNC(=[NH2+])C([O-])=O,4.07667,0.71101,0.61234,9.2167,75.57,-0.2277,-0.0297,0.1979,1798.5915,0.158324,-456.39681,-456.386604,-456.38566,-456.434539,35.559,-1796.7716200601,-1807.252902887,-1817.921810905,-1670.319771434
gdb_67012,CC12C3CC1(O)C(=N)N23,2.23206,1.76573,1.63102,2.0341,74.03,-0.2539,0.0183,0.2721,958.6751,0.135637,-417.95418,-417.946133,-417.945189,-417.986386,31.136,-1656.0357840671,-1666.095380846,-1675.5782968541,-1539.745188678
gdb_84876,CC1(O)CCC=CC1O,2.1118,1.71956,1.28152,0.6421,79.4,-0.2417,0.0151,0.2568,1095.6657,0.181889,-424.243787,-424.234457,-424.233513,-424.276991,36.575,-1997.9566530411,-2010.7659942581,-2022.620894286,-1855.910578256
gdb_24576,O1C=NC=CN=CN=C1,2.34421,2.14908,1.32294,2.1424,73.93,-0.2108,-0.0317,0.1791,923.4113,0.102175,-432.860042,-432.852831,-432.851887,-432.891802,26.755,-1448.701790395,-1456.619698957,-1464.32362695,-1351.879661731
gdb_23448,ON=C1CN2CCCC12,3.51052,1.17569,1.04479,1.2186,78.96,-0.22,0.0029,0.2229,1194.9469,0.160756,-419.150005,-419.142035,-419.141091,-419.182734,30.989,-1778.575114078,-1790.4601345381,-1801.129042556,-1649.241744124
gdb_6561,CC(C)(O)CC1CO1,3.83606,1.29954,1.28122,2.8969,71.1,-0.2514,0.0746,0.326,1076.3579,0.17481,-386.126295,-386.117241,-386.116297,-386.159558,34.228,-1828.0774165611,-1840.170770009,-1851.433301541,-1695.195483212
gdb_50742,O=CC1NCCOC1=O,2.49988,1.52669,1.00692,4.0694,66.31,-0.2482,-0.0352,0.213,1126.682,0.124569,-475.052284,-475.044254,-475.04331,-475.085434,29.245,-1593.192012735,-1602.373096914,-1611.263016917,-1483.975326303
gdb_125859,CC1C=CC2=CON=C12,3.18915,1.64083,1.14985,3.1131,77.25,-0.2279,-0.0237,0.2042,1030.9231,0.126355,-400.751341,-400.744378,-400.743434,-400.782649,27.397,-1677.6992772741,-1687.5511685741,-1696.441088577,-1567.8387666081
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_42443,C1CC1C(=O)NCC#N,4.72515,0.74425,0.71812,4.1541,76.02,-0.2688,0.005,0.2737,1578.6275,0.136047,-418.040166,-418.031049,-418.030105,-418.075479,32.216,-1709.992772941,-1719.38093509,-1728.863851098,-1595.651848015
gdb_106344,OCC12CC(C1)(O2)C#N,4.68908,0.99122,0.94717,3.5923,71.01,-0.2706,-0.011,0.2596,1231.7581,0.123374,-437.822094,-437.813902,-437.812957,-437.855065,30.687,-1585.4215687881,-1594.501624018,-1603.390916512,-1476.3485819171
gdb_61942,CC(CC#N)OCC#N,2.23351,1.12727,0.83997,3.6067,72.86,-0.2956,0.0012,0.2967,1358.5573,0.134046,-418.026413,-418.016559,-418.015615,-418.062602,33.839,-1701.362641664,-1710.28832968,-1719.7712456881,-1587.5714146221
gdb_92958,CC1OC=NC11COC1,2.79645,1.52535,1.19458,2.3247,71.62,-0.2498,0.0132,0.2631,1062.6741,0.148449,-439.078486,-439.070487,-439.069543,-439.111943,29.743,-1745.967236402,-1756.9455063571,-1767.02141837,-1623.828257133
gdb_60714,OC(C=O)C#CCC=O,5.09462,0.5471,0.52239,0.5934,73.0,-0.2597,-0.0515,0.2083,1993.4905,0.108025,-457.739954,-457.730002,-457.729058,-457.777914,32.866,-1546.1489180231,-1553.236004669,-1561.532928667,-1446.9441376861
gdb_67046,CC12CC3C(OC1)C23O,2.11709,2.01342,1.60045,1.0976,73.78,-0.2205,0.0637,0.2842,957.5762,0.159306,-422.993234,-422.985273,-422.984329,-423.025029,31.887,-1841.075010478,-1852.9663060281,-1863.635214046,-1711.5157372841
gdb_49357,O=CN1C(C#C)C1C#N,1.98951,1.61556,1.25157,5.0617,70.15,-0.2798,-0.0259,0.2539,1035.655,0.08692,-415.563194,-415.554646,-415.553702,-415.596886,29.835,-1411.3737900211,-1417.5647938151,-1424.675725803,-1322.75759655
gdb_75254,CC1=CCC23CC(O2)C13,3.09003,1.63339,1.29838,1.7614,81.74,-0.2275,0.0217,0.2493,1033.0013,0.159679,-385.818005,-385.810669,-385.809725,-385.849339,30.098,-1867.7930886801,-1880.0772048641,-1890.746112882,-1738.2005575091
gdb_43511,N=C1CC(C#C)C(=O)O1,3.14701,1.29632,0.95503,2.1728,69.67,-0.2777,-0.0224,0.2553,1154.2121,0.100269,-436.703683,-436.695779,-436.694834,-436.736724,29.114,-1511.4602205031,-1518.9438928371,-1526.647193321,-1415.802121034
gdb_92316,OC1CC2COC(=N)C12,2.41558,1.90751,1.24974,3.6277,72.04,-0.2509,0.0106,0.2615,1006.716,0.149825,-439.095696,-439.088215,-439.087271,-439.1277,29.582,-1756.766666292,-1768.069985909,-1778.145897922,-1633.7159164461
gdb_23315,ON=C1CC2NC2C=C1,3.53503,1.25134,1.05206,2.2245,80.23,-0.219,-0.0323,0.1867,1140.7289,0.137943,-417.956631,-417.949097,-417.948152,-417.98859,29.833,-1657.573808626,-1667.955317522,-1677.437606021,-1541.128218514
gdb_23966,c1cn2c(c1C#N)CC2,3.46604,1.36063,0.98937,6.6091,80.89,-0.227,0.0006,0.2276,1128.0097,0.115524,-379.695711,-379.688497,-379.687553,-379.727846,26.94,-1630.8626330231,-1639.66846682,-1647.965390818,-1528.154469939
gdb_20359,c1c(con1)C2CC2,5.96918,1.37871,1.2012,3.3238,66.15,-0.2497,-0.0085,0.2412,977.5886,0.120417,-362.640928,-362.63427,-362.633326,-362.672722,24.71,-1512.262177005,-1521.4162782971,-1529.713829804,-1411.8337541181
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_85880,CC1CC(C)(O)C1C#N,2.01539,1.60658,1.16244,5.3521,79.52,-0.2729,0.0295,0.3025,1159.492,0.169055,-403.163013,-403.153288,-403.152344,-403.197038,36.526,-1935.341922494,-1947.014844912,-1958.276748935,-1800.4444302371
gdb_2190,CC1OC(=N)C1N,3.82889,2.61094,1.79849,1.6311,58.28,-0.2475,0.0213,0.2688,723.7905,0.125617,-341.831947,-341.824619,-341.823675,-341.863249,26.422,-1387.0295783661,-1395.76199361,-1404.060172626,-1288.425951651
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_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_89401,OC1CC2(O)CC2C1=O,2.68592,1.46136,1.21355,2.6298,68.5,-0.2359,-0.0249,0.211,1053.3158,0.135499,-458.970409,-458.962175,-458.961231,-459.00297,31.896,-1690.4188847041,-1700.3611373,-1709.844053308,-1574.455221504
gdb_49345,N=CN1C(=N)OCC1=O,2.33255,1.86816,1.0442,2.2016,67.47,-0.2677,-0.0363,0.2314,1055.5497,0.102019,-470.051413,-470.043704,-470.04276,-470.084182,27.725,-1432.112962471,-1439.717744042,-1447.421672035,-1335.667966716
gdb_48892,O=CC12CC3C(CN13)C2,3.3294,1.50093,1.39795,2.8171,75.45,-0.2435,-0.0333,0.2102,980.9837,0.149522,-401.902907,-401.895965,-401.895021,-401.934518,27.822,-1772.4656864541,-1784.1078609311,-1794.183772944,-1649.4243492431
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_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_48835,O=CC12CC1COC=N2,3.58476,1.37349,1.16088,2.6235,70.35,-0.2477,-0.0285,0.2192,1041.223,0.125001,-437.894809,-437.887267,-437.886323,-437.926965,28.338,-1631.0508857231,-1640.5388218031,-1649.428741806,-1521.4664790171
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_22574,ON=C1CCC(=N)OC1,4.15988,1.05154,0.87709,2.56,73.77,-0.2544,-0.0049,0.2496,1272.6372,0.136636,-455.121806,-455.113557,-455.112613,-455.155034,31.04,-1624.546754938,-1634.47896739,-1643.961883398,-1508.6414500751
gdb_59776,CC(O)C1CCOC=N1,3.3069,1.10791,1.01618,2.1611,76.26,-0.2494,0.0155,0.2649,1256.5628,0.172139,-440.304574,-440.295833,-440.294889,-440.338038,33.218,-1887.4968712801,-1899.786635045,-1911.048539068,-1751.9913228021
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_56477,NC(C#N)C(=O)OC=N,2.83446,1.02627,0.83818,2.5701,65.82,-0.282,-0.0513,0.2307,1336.1146,0.099804,-470.028501,-470.019199,-470.018255,-470.063813,31.392,-1417.735476263,-1424.340635997,-1432.04456399,-1322.886235895
gdb_63096,CC1(C)C2OCC(=O)C12,2.65976,1.41068,1.23317,2.4008,76.4,-0.2413,-0.0222,0.219,1108.3892,0.157815,-423.036642,-423.027865,-423.026921,-423.069871,33.089,-1868.31392115,-1879.6931693561,-1890.3620773741,-1739.654495862
gdb_48428,C#CCNC1(CC1)C=O,3.36941,0.98892,0.88284,2.9969,78.02,-0.2324,-0.0222,0.2102,1335.1842,0.145028,-401.894046,-401.884506,-401.883562,-401.929341,34.84,-1766.9053292051,-1776.9172353,-1786.993147313,-1646.1757351501
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_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_89463,CC1CC2(C)OCC12C,2.18339,1.50988,1.37812,1.7705,85.06,-0.2343,0.0787,0.3131,1147.8607,0.204026,-388.277188,-388.267493,-388.266549,-388.311284,37.221,-2155.2493139991,-2169.6073474281,-2182.648239466,-2000.6480391421
gdb_90877,OC1CC2CC3C2N3C1,2.69923,1.72573,1.53939,0.7278,77.52,-0.222,0.072,0.294,966.213,0.173817,-403.106614,-403.099311,-403.098367,-403.137923,30.295,-1899.951042403,-1913.1437916191,-1924.405695642,-1763.3492357021
gdb_108567,OCC12COC3CN1C23,3.32914,1.43927,1.2578,1.5009,70.07,-0.2396,0.0745,0.314,1031.1646,0.149327,-439.027598,-439.020175,-439.019231,-439.059682,29.199,-1714.0345584101,-1725.374273549,-1735.450185562,-1591.034009284
gdb_95448,CC1CCC=C1C1CN1,2.8256,1.16609,0.95997,1.6906,88.67,-0.2229,0.0209,0.2438,1330.0103,0.195823,-367.203825,-367.194852,-367.193908,-367.238121,34.008,-2097.2850526511,-2111.2075948341,-2123.655490867,-1949.4426772331
gdb_7279,CC(O)C(O)CC#N,4.0184,1.14009,0.94732,4.5157,65.18,-0.2717,0.0312,0.3028,1197.9405,0.139732,-401.011905,-401.002488,-401.001544,-401.046174,33.403,-1608.0351106211,-1617.234392561,-1626.717936078,-1495.532787065
gdb_30928,CC1=C(CN)NC(=N)O1,2.43007,1.31339,0.90539,2.5826,77.74,-0.189,0.0277,0.2167,1290.6624,0.148281,-435.292559,-435.283205,-435.282261,-435.326789,34.181,-1719.42486072,-1729.5522284711,-1739.6281404841,-1597.4107557421
gdb_106132,OCC12C3C=CC1CN23,3.36519,1.43201,1.36311,1.3608,75.37,-0.23,-0.0008,0.2292,1009.3935,0.14931,-401.896347,-401.888952,-401.888007,-401.928325,29.471,-1768.3492274141,-1779.7071403141,-1789.782424818,-1645.5381860061
gdb_128318,CNc1cc([nH]n1)C=O,5.32406,0.90009,0.77712,3.1027,78.27,-0.2069,-0.0595,0.1474,1409.1694,0.125633,-434.096313,-434.087812,-434.086868,-434.129839,30.488,-1596.62134942,-1605.50687686,-1614.396796863,-1487.536439878
gdb_88116,CC1CC11CCCC1=O,2.52374,1.42146,1.08312,2.8455,83.61,-0.2334,-0.0105,0.2229,1205.1499,0.183098,-387.126778,-387.11803,-387.117086,-387.16015,33.686,-2061.2083052231,-2074.3834841871,-2086.238384215,-1919.5236756221
gdb_104074,COC1(C)CC=C(C)C1,3.3779,1.01737,0.9791,0.8347,88.13,-0.2276,0.0326,0.2602,1379.7662,0.204106,-388.306943,-388.29699,-388.296046,-388.341354,37.82,-2173.920844294,-2188.116980401,-2201.157872439,-2019.5172347721
gdb_33006,CCOc1cncnc1,5.15807,0.9363,0.80043,3.4755,78.44,-0.2441,-0.0372,0.2069,1405.5586,0.137595,-418.054682,-418.046642,-418.045698,-418.087921,29.333,-1719.1016935851,-1729.165682927,-1738.648598935,-1603.459314993
gdb_107581,CCC12NC1CCC2=O,2.63437,1.52274,1.11425,3.0716,78.82,-0.2278,-0.0146,0.2133,1151.2299,0.171671,-403.166053,-403.157431,-403.156487,-403.199257,32.98,-1937.249549854,-1949.614614699,-1960.876518722,-1801.836872708
gdb_14088,OC1CC11COC1=O,3.79092,1.6625,1.39818,4.7098,58.45,-0.2686,0.0066,0.2752,880.9466,0.106683,-419.676387,-419.669136,-419.668191,-419.70802,26.43,-1410.108104368,-1418.00091257,-1425.704840563,-1316.060192993
gdb_109853,OCC1C(O)C1NC=O,2.97917,0.95203,0.85318,4.0885,70.72,-0.2383,0.0253,0.2635,1377.764,0.14691,-476.212642,-476.203117,-476.202173,-476.24802,34.234,-1693.4754810431,-1703.495544755,-1713.571456768,-1572.285922891
gdb_24496,c1cc2cc[nH]c2nc1,3.94614,1.7044,1.19029,1.6253,81.78,-0.2141,-0.0226,0.1915,965.5423,0.118072,-379.768592,-379.762535,-379.761591,-379.798738,25.115,-1676.596116452,-1686.1279781621,-1694.42490216,-1572.639837967
gdb_4933,Cc1nc(co1)OC,4.93487,1.4791,1.15446,0.8175,64.43,-0.2067,0.0099,0.2166,1011.2391,0.1184,-399.830274,-399.822323,-399.821379,-399.863329,27.531,-1494.402643356,-1502.744748002,-1511.042299509,-1394.5094856461
gdb_17875,O=C1C2CC1OCO2,3.48064,2.16966,2.02912,3.2227,56.96,-0.2309,-0.0335,0.1974,723.3151,0.108242,-419.648863,-419.642665,-419.64172,-419.679128,23.785,-1392.8365466521,-1401.3901218311,-1409.0940498241,-1297.9302029651
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_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_56797,NC(C#N)C1=NCCN1,2.99838,1.23404,0.92871,3.4111,73.47,-0.2356,0.0041,0.2397,1235.41,0.138406,-414.203666,-414.194873,-414.193929,-414.237818,31.421,-1651.715384602,-1661.306232158,-1670.789148166,-1536.285731561
gdb_49796,N=CN1C=CCCC1=O,2.65614,1.54656,1.00365,1.7517,79.22,-0.2262,-0.0203,0.2058,1147.5049,0.138327,-418.063153,-418.055336,-418.054392,-418.095656,29.653,-1724.417322324,-1734.621246173,-1744.104162181,-1608.313097108
gdb_98479,COC(=O)C1(CC1)CO,2.1893,1.47548,0.98978,1.3009,72.93,-0.2633,0.0065,0.2698,1231.2231,0.158039,-460.181536,-460.171893,-460.170949,-460.216346,34.787,-1822.5603574331,-1833.395555336,-1844.064463354,-1694.637000202
gdb_88973,CC1CC1CC1CC1C,3.17514,0.8091,0.72715,0.1767,93.39,-0.2533,0.0895,0.3428,1708.7596,0.228299,-352.336409,-352.326048,-352.325103,-352.372412,38.887,-2328.744257337,-2344.4621027691,-2358.688359308,-2162.2247040431
gdb_80358,CC1(OC2C(O)C12)C#N,3.50183,1.3192,1.15208,2.788,68.47,-0.2633,0.0011,0.2644,1061.2265,0.122834,-437.843898,-437.835648,-437.834704,-437.876412,31.357,-1599.1037750241,-1608.147434732,-1617.037354735,-1489.74401654
gdb_121407,COCC1CCCOC1,3.91507,0.83688,0.72632,2.2412,83.16,-0.2416,0.0855,0.3271,1623.6306,0.206801,-425.427,-425.417602,-425.416658,-425.461566,34.975,-2112.5818395441,-2127.1256156371,-2140.166507675,-1958.019470245
gdb_54847,CC(=O)C1C2COCC12,2.62631,1.49469,1.4009,3.4539,74.87,-0.2369,-0.0089,0.228,1041.5682,0.15913,-423.033924,-423.025456,-423.024511,-423.067714,31.44,-1866.6083516881,-1878.1815001751,-1888.849780684,-1738.3009589491
gdb_89915,CN1CC2(CC=O)CC12,4.34262,0.87801,0.81458,2.7183,80.95,-0.2128,-0.0233,0.1895,1449.0858,0.169189,-403.10718,-403.098019,-403.097075,-403.141869,33.613,-1900.3062124971,-1912.3330499911,-1923.594954014,-1765.825386216
gdb_44761,O=C1CC2CC1(N2)C#N,2.71724,1.70296,1.25018,5.9318,70.24,-0.2563,-0.0347,0.2216,981.2954,0.114173,-416.802675,-416.795551,-416.794607,-416.834299,27.589,-1561.3076529361,-1570.1693350341,-1578.466259032,-1458.0228090811
gdb_48836,O=CC12CC1OCC=C2,2.91367,1.46629,1.15947,1.8734,75.3,-0.2461,-0.0221,0.224,1068.6889,0.135949,-421.820625,-421.812871,-421.811927,-421.852997,29.582,-1733.1039294111,-1743.348013836,-1752.8309298441,-1617.277690682
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_29228,c1c(c(nc(=O)[nH]1)N)O,3.23928,1.43354,0.99384,6.8157,69.19,-0.2073,-0.0261,0.1812,1090.3204,0.102184,-470.077403,-470.069171,-470.068227,-470.110057,30.617,-1448.421921381,-1455.698515745,-1463.402443738,-1351.904762091
gdb_5210,CC#Cc1ncco1,9.0929,1.04194,0.94032,1.5331,75.02,-0.2273,-0.0281,0.1992,1190.0765,0.095766,-361.472352,-361.464961,-361.464017,-361.505971,25.207,-1406.821839735,-1413.7388714421,-1420.850430939,-1320.909582545
gdb_89271,CC12CC(O)C1CC=C2,2.26606,1.80096,1.34258,1.5663,82.78,-0.2407,0.0174,0.2581,1056.8489,0.183417,-387.09555,-387.087249,-387.086305,-387.127938,33.507,-2041.6124541711,-2055.068129658,-2066.923029686,-1899.310355714
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_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_121042,CCCC1OCC(=N)O1,3.26693,0.92189,0.79888,2.2137,76.87,-0.2661,0.0224,0.2885,1503.2827,0.170847,-440.309991,-440.300743,-440.299799,-440.345058,33.355,-1890.8960875331,-1902.8677042351,-1914.1296082581,-1756.396435982
gdb_26883,CC1=C(O)OC(=N)C=C1,3.03431,1.4349,0.98013,2.6486,79.96,-0.1968,-0.0332,0.1636,1156.7979,0.124187,-437.933104,-437.924762,-437.923818,-437.96623,31.191,-1655.0813428781,-1664.067271758,-1672.957191761,-1546.105619902
gdb_57862,CN(C)C(=O)C(O)C#N,2.25396,1.36701,0.97784,5.0862,70.6,-0.2712,-0.01,0.2613,1223.1887,0.134172,-455.175934,-455.165934,-455.16499,-455.211455,34.444,-1658.51256209,-1667.346006283,-1676.828922291,-1544.046135364
gdb_116115,OCC1CCNC(=O)N1,2.6003,1.25006,0.88189,4.9536,72.94,-0.232,0.0611,0.2931,1293.2607,0.16175,-456.394385,-456.385507,-456.384563,-456.42828,33.016,-1795.2499107351,-1806.5645255141,-1817.2334335321,-1666.392192603
gdb_96045,CC1COCC1CC=O,2.5659,1.12464,0.8914,3.837,78.95,-0.2472,-0.0231,0.224,1356.1366,0.181861,-424.240679,-424.231127,-424.230183,-424.276394,34.052,-1996.0063550691,-2008.6763892881,-2020.531289316,-1855.535955383
gdb_67843,OC12C=CCC1C1CC21,2.29054,2.04047,1.52907,1.5098,78.77,-0.2354,0.0199,0.2553,952.2961,0.160634,-385.86522,-385.857941,-385.856997,-385.896334,30.521,-1897.4209261151,-1909.740810312,-1920.40971833,-1767.6903429641
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_31678,COc1cc(co1)C=O,6.74918,0.86156,0.76775,3.8372,72.08,-0.2138,-0.0473,0.1666,1404.3555,0.111437,-457.79011,-457.781581,-457.780637,-457.825512,29.502,-1577.6222594271,-1585.60229138,-1593.899215378,-1476.8123110681
gdb_39647,C1CC(O1)C1C2CC1O2,4.48713,0.99553,0.96236,2.5496,75.71,-0.2344,0.0716,0.306,1280.5076,0.159873,-422.924576,-422.916908,-422.915964,-422.957814,29.15,-1797.9914975561,-1810.066653243,-1820.735561261,-1669.337719849
gdb_54658,CC(=O)C1=CCC2CC12,3.21905,1.26575,0.98191,3.0773,82.75,-0.2367,-0.0457,0.191,1223.7404,0.159272,-385.915021,-385.906694,-385.90575,-385.948276,31.806,-1928.6715018241,-1940.333756589,-1951.002664607,-1800.284415442
gdb_34195,C#CC12CC3CC(C1)C23,3.84521,1.38629,1.22226,0.8275,85.85,-0.244,0.042,0.2861,1063.5718,0.160289,-348.684476,-348.677108,-348.676164,-348.715874,30.569,-1920.6782921821,-1932.942955587,-1943.611863605,-1791.381945259
gdb_128663,COc1ccn(n1)C=O,3.29743,1.19297,0.88089,3.1734,73.19,-0.2421,-0.04,0.2021,1244.084,0.113159,-453.974553,-453.966579,-453.965635,-454.007515,28.603,-1532.486792075,-1540.8144640141,-1549.1113880121,-1429.7855315901
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_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_3756,Cc1ccnn1C,3.91657,3.29111,1.82934,2.6165,63.26,-0.228,0.0294,0.2575,692.9022,0.126405,-304.728655,-304.721661,-304.720717,-304.759781,24.677,-1458.888771501,-1467.83140226,-1476.129581276,-1360.430726874
gdb_116538,CCN=C(N)NC(=O)C,4.17194,0.7719,0.69957,0.9897,82.47,-0.2192,-0.0015,0.2177,1678.0097,0.169748,-436.523699,-436.513074,-436.512129,-436.560606,37.519,-1864.124671066,-1875.231580366,-1886.49285688,-1730.419445909
gdb_101611,CCC(C)CC(C)(C)C,2.62081,0.81997,0.75438,0.064,99.41,-0.291,0.0734,0.3644,1773.4255,0.272332,-354.777871,-354.76565,-354.764706,-354.814963,46.146,-2605.080395667,-2623.1852853351,-2639.784153403,-2412.50227613
gdb_62654,CC1(C)N2C3CC2C13C,2.4843,1.62208,1.45212,1.8249,86.13,-0.2216,0.0834,0.305,1071.391,0.192745,-367.131411,-367.122463,-367.121519,-367.164117,35.474,-2051.844615925,-2065.782845833,-2078.230741866,-1903.004501197
gdb_86840,CC1OC(OC1=N)C#C,2.90102,1.31915,1.07453,1.5964,71.86,-0.2718,0.0127,0.2845,1143.0759,0.122927,-437.863286,-437.854765,-437.853821,-437.896797,31.398,-1611.2699195161,-1620.143524285,-1629.033444288,-1502.535787505
gdb_112125,OCC1C=CCCC1O,2.7219,1.23296,0.99657,0.5526,79.91,-0.2422,0.0219,0.2641,1258.1043,0.183465,-424.235026,-424.225913,-424.224969,-424.268654,34.958,-1992.4590466921,-2005.404557362,-2017.25945739,-1850.6790357231
gdb_62540,CC1(O)C(NC1=O)C#C,2.43811,1.41618,1.18576,3.672,72.11,-0.2427,0.0095,0.2522,1093.367,0.12132,-437.869262,-437.859946,-437.859002,-437.903187,34.309,-1615.0199133,-1623.394648414,-1632.284568417,-1506.5455700151
gdb_21014,Cn1ccc(=O)nn1,5.71281,1.64496,1.28764,7.214,65.36,-0.2308,-0.0606,0.1702,884.5875,0.095927,-394.770412,-394.763469,-394.762525,-394.802076,24.756,-1296.3062096731,-1303.503110394,-1310.614669891,-1208.55095855
gdb_41684,C1CC2C3C=CCC23O1,3.77795,1.49848,1.26504,1.1317,79.61,-0.2175,0.02,0.2375,1029.7169,0.162101,-385.89089,-385.884007,-385.883063,-385.921806,28.619,-1913.5290821451,-1926.0974599061,-1936.766367924,-1783.6742522121
gdb_99960,CC(C)(C)C(C)(C)CO,2.17343,1.16645,1.13287,1.3472,91.01,-0.2619,0.07,0.3319,1348.6618,0.24895,-390.69375,-390.68201,-390.681066,-390.728908,45.806,-2415.9604782291,-2432.5894667291,-2448.002342787,-2235.2836943861
gdb_124480,CC(C)(c1nnon1)O,3.27253,1.25246,1.11876,2.2376,65.79,-0.2944,-0.0747,0.2197,1113.6654,0.121649,-471.154247,-471.145549,-471.144605,-471.187854,31.864,-1496.299603063,-1505.060883721,-1513.950803724,-1387.0094980781
gdb_82392,CC1=CCC2NC2C1O,2.43567,1.70397,1.1262,2.3382,80.57,-0.2335,0.0279,0.2614,1120.4789,0.172803,-403.14299,-403.134689,-403.133745,-403.175639,32.765,-1922.777309787,-1935.343805021,-1946.605709044,-1787.0163651461
gdb_33934,C#CC12CC1CC1NC21,3.20457,1.41079,1.24325,1.5568,82.28,-0.2296,0.0499,0.2794,1060.8361,0.148833,-364.749169,-364.741674,-364.74073,-364.780739,30.803,-1812.6695605751,-1823.9653500841,-1834.041262097,-1689.8585191671
gdb_60752,CN(C=O)C(=N)CC#C,4.6077,0.84914,0.72709,4.2978,77.78,-0.2511,-0.0181,0.233,1484.704,0.133897,-417.999902,-417.990164,-417.98922,-418.035401,34.401,-1684.726750565,-1693.725229625,-1703.208145633,-1570.502542313
gdb_61199,OC(CC#N)C(O)C#C,3.89614,0.84121,0.78583,6.1613,71.79,-0.2798,0.0077,0.2876,1428.8518,0.121282,-437.853598,-437.843733,-437.842789,-437.88873,35.138,-1605.190612324,-1613.2208449971,-1622.110765,-1497.4736724021
gdb_40990,C1CC23C1C1C2CCN31,3.71956,1.55888,1.49399,1.538,83.91,-0.2265,0.0744,0.3009,977.7628,0.173474,-365.885656,-365.879035,-365.878091,-365.916158,28.63,-1897.973761544,-1911.5950994071,-1922.85700343,-1761.1215787521
gdb_45430,O=C1CC2CCC1CO2,2.49734,1.65439,1.61847,2.3194,73.52,-0.2372,-0.0155,0.2217,962.2901,0.162237,-423.065178,-423.057847,-423.056903,-423.097216,29.026,-1886.2205179741,-1898.5071441941,-1909.176052212,-1756.8137294671
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_33219,c1cc(oc1)NCCO,5.53426,0.78744,0.70558,2.3189,77.14,-0.1753,0.0429,0.2182,1564.2421,0.148327,-439.09711,-439.08828,-439.087336,-439.13176,32.204,-1757.653964018,-1768.1107739941,-1778.186686007,-1636.263602986
gdb_45532,O=C1OC2COC=NC12,3.08458,1.66915,1.32792,4.5845,61.9,-0.2632,-0.0097,0.2535,928.6008,0.103141,-473.850255,-473.843512,-473.842568,-473.881904,25.037,-1466.7596168881,-1474.9711996621,-1482.675127655,-1369.972001219
gdb_54554,CC(=O)C12NC3C1NC23,3.00126,1.61551,1.21942,3.4413,73.25,-0.2342,-0.0231,0.2111,1021.1169,0.135687,-417.903188,-417.895403,-417.894458,-417.935892,29.505,-1624.037845139,-1634.261849276,-1643.744137775,-1508.059749232
gdb_20641,Cc1cc(=O)cno1,3.99333,1.86837,1.28298,3.3545,64.33,-0.2476,-0.0648,0.1828,884.7583,0.095178,-398.602203,-398.595341,-398.594397,-398.633422,25.026,-1351.628658131,-1358.87701459,-1365.988574087,-1263.954355669
gdb_94574,OC1CCC1C1COC1,3.01105,1.16709,0.91697,3.3699,78.02,-0.2349,0.0653,0.3002,1301.2062,0.182643,-424.185616,-424.176513,-424.175568,-424.220612,33.299,-1961.4538270021,-1974.405612762,-1986.259885281,-1820.532248345
gdb_110022,CCC1C(C)COC1=O,2.02552,1.58369,1.00252,4.2972,77.99,-0.2579,0.0139,0.2718,1249.362,0.182853,-424.28512,-424.27578,-424.274836,-424.319403,34.539,-2023.8934825381,-2036.6965486651,-2048.551448693,-1882.5244899641
gdb_35268,C#CC1CC1CN1CC1,3.30203,0.90953,0.80524,0.7164,86.16,-0.2312,0.0492,0.2804,1474.9892,0.169734,-365.929616,-365.920418,-365.919474,-365.964284,34.554,-1925.5590571841,-1937.5633043541,-1948.825208377,-1791.3210768861
gdb_132939,FC1=COC(=N)NC1=O,3.21093,1.43002,0.98939,2.9779,60.95,-0.2543,-0.0549,0.1993,1055.8846,0.078017,-513.95313,-513.946025,-513.945081,-513.98509,26.385,-1286.150604017,-1292.357295536,-1298.875231519,-1202.708222251
gdb_34173,N#CC12OC3C4C(C14)C23,3.96644,1.61192,1.41972,4.8355,68.49,-0.2735,-0.0059,0.2676,887.7999,0.102127,-399.470408,-399.464335,-399.463391,-399.500828,24.715,-1501.753911291,-1510.387180113,-1518.091108106,-1404.707134405
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_51257,O=COC1=NC2CC1C2,5.22938,0.9828,0.94738,3.8268,71.18,-0.2634,-0.0302,0.2332,1239.1956,0.125377,-437.880914,-437.873525,-437.872581,-437.914335,27.278,-1622.331648168,-1631.915593125,-1640.805513128,-1513.541040347
gdb_131216,C#CCc1cc([nH]n1)O,4.03303,0.96707,0.8114,2.7058,72.53,-0.2206,0.0332,0.2538,1343.0936,0.11238,-416.791952,-416.783441,-416.782497,-416.8258,31.438,-1554.578873929,-1562.5702010441,-1570.867125042,-1452.68961009
gdb_72303,CC12C3NC1=NCC23N,2.28383,1.95662,1.54188,3.6329,77.61,-0.2187,-0.0468,0.1719,955.6134,0.147347,-397.986913,-397.978863,-397.977919,-398.018757,31.982,-1664.305097669,-1675.251364665,-1685.327276678,-1541.049779889
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_3438,CC1C=CC2NC12,4.43191,2.96448,2.13779,1.4823,64.88,-0.2298,0.0152,0.245,657.6353,0.138727,-288.621895,-288.615793,-288.614849,-288.651438,24.126,-1540.500082005,-1550.8916310451,-1559.782806066,-1434.671316664
gdb_988,Cc1c[nH]cc1O,3.79082,3.15201,1.73965,1.7284,59.45,-0.1843,0.0539,0.2382,695.8608,0.113814,-324.610229,-324.60306,-324.602116,-324.641094,26.093,-1396.846329162,-1404.7905931021,-1412.495776113,-1304.962068819
gdb_10817,CC1OCC(=O)C=C1,4.74371,1.55448,1.23735,3.4645,68.62,-0.2344,-0.0567,0.1777,961.9331,0.130496,-383.766683,-383.759332,-383.758388,-383.798334,27.543,-1603.1028898811,-1612.71068018,-1621.601227692,-1495.951335568
gdb_16310,CCC12CC1CC2=O,3.07026,1.92576,1.37629,3.0279,72.64,-0.2365,-0.0053,0.2311,948.2921,0.15335,-347.805564,-347.797654,-347.79671,-347.837966,29.657,-1763.8343001591,-1774.8690459241,-1784.945585446,-1644.0390670051
gdb_113294,CCC1NC1(C=O)C=O,2.21842,1.20019,0.87551,2.4747,75.48,-0.2563,-0.0485,0.2078,1351.2508,0.145151,-439.085356,-439.075764,-439.07482,-439.120316,33.764,-1750.278223232,-1760.25687135,-1770.332783363,-1629.08238999
gdb_71764,CC12CC3C4CC1C2C34,3.06944,1.78423,1.5581,0.049,84.04,-0.2387,0.0891,0.3277,964.4916,0.18613,-349.969155,-349.962252,-349.961307,-349.999822,29.823,-2098.974306879,-2113.3078674571,-2125.162139976,-1955.8482891051
gdb_50681,O=CC1OCCC1C#C,2.11529,1.63475,1.00389,3.5223,74.31,-0.246,-0.028,0.218,1159.2988,0.134211,-421.798753,-421.789864,-421.78892,-421.833648,31.813,-1719.379052563,-1728.9109142731,-1738.393830281,-1605.136019041
gdb_123533,c1cnn2c(n1)ncn2,4.14671,1.90293,1.30436,2.7709,69.97,-0.2782,-0.0967,0.1815,856.5511,0.082507,-427.869998,-427.86461,-427.863666,-427.899774,21.138,-1294.416780074,-1301.700904546,-1308.218840529,-1209.36044516
gdb_5559,c1coc(c1O)CO,3.47882,1.90998,1.27954,2.9613,59.76,-0.2091,0.0156,0.2248,895.1428,0.106982,-419.687549,-419.679893,-419.678949,-419.720093,27.554,-1417.1123598261,-1424.751026883,-1432.455582385,-1323.6361091501
gdb_31319,c1nc(c(o1)C#N)CO,2.23568,1.77286,0.99753,3.5381,67.54,-0.2677,-0.0559,0.2118,1081.1184,0.09007,-452.778611,-452.770789,-452.769845,-452.811793,27.45,-1409.8740435111,-1416.51999133,-1423.630923318,-1320.681796778
gdb_58573,CC(C)C1(C)COC=N1,2.68414,1.26944,1.15621,1.3262,81.84,-0.2464,0.0245,0.2708,1208.1557,0.193729,-404.375146,-404.365555,-404.364611,-404.409359,36.293,-2068.114669277,-2081.6487833891,-2094.096679422,-1919.9641869401
gdb_112887,CN1CC(CO)C(=O)C1,2.57838,1.29439,1.06095,2.8098,74.65,-0.2186,-0.0328,0.1858,1206.2808,0.171032,-440.291215,-440.28217,-440.281226,-440.325272,33.753,-1879.1139785491,-1891.212979578,-1902.474883601,-1743.980542908
gdb_75871,OC1C(=O)NC=C1C=O,3.2583,1.29507,0.97239,4.874,68.95,-0.249,-0.0658,0.1832,1125.5766,0.100462,-473.869398,-473.861239,-473.860294,-473.902549,29.285,-1478.772021675,-1486.095051705,-1493.798352189,-1382.9269245241
gdb_130604,c1c(=O)cnn2c1CC2,4.14911,1.38789,1.05397,6.1058,77.69,-0.2217,-0.0381,0.1836,1071.268,0.115278,-416.817196,-416.810353,-416.809409,-416.848611,26.219,-1570.419711125,-1579.4577232521,-1587.75464725,-1467.0037178891
gdb_10312,COC(C#N)C(C)C,2.43137,1.75142,1.0829,3.2431,72.44,-0.2848,0.0188,0.3036,1123.1566,0.163022,-365.073763,-365.064015,-365.063071,-365.108236,34.209,-1783.184795192,-1793.95410465,-1804.623640177,-1657.695545372
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_133508,C(C#CC(F)(F)F)C#N,3.95553,0.65286,0.62394,3.3367,55.98,-0.3169,-0.0197,0.2972,1644.3325,0.060998,-545.884994,-545.876386,-545.875442,-545.92205,28.61,-1198.879162333,-1203.2547825901,-1209.179722568,-1125.8026017381
gdb_24345,c1c2c(co1)COCC2,3.55922,1.48332,1.08616,0.8728,73.57,-0.2182,0.0157,0.2339,1066.8882,0.139302,-421.85618,-421.849329,-421.848385,-421.88746,27.258,-1755.4150119061,-1766.225736958,-1775.7086529661,-1638.903533349
gdb_36082,C#CCC12CC(O1)C=C2,3.75575,1.24121,1.13779,1.9772,77.41,-0.2361,-0.0008,0.2353,1109.3098,0.134829,-384.605087,-384.597333,-384.596389,-384.637536,30.701,-1734.5277473321,-1744.7724592661,-1754.255375274,-1619.0058504681
gdb_19801,N=C1OC2C3CN3C12,4.38623,2.12189,1.89433,2.5513,61.7,-0.2504,0.0014,0.2518,723.0468,0.108752,-378.647967,-378.642119,-378.641175,-378.677796,23.267,-1368.075041512,-1376.848244841,-1384.552800343,-1272.790937407
gdb_75207,CC1=CCC2(C)CC2C1,3.3378,1.20483,1.02343,0.26,92.04,-0.2258,0.0347,0.2604,1289.7556,0.206482,-351.176717,-351.167748,-351.166804,-351.209736,35.708,-2228.878710023,-2243.6929424951,-2256.733834533,-2073.8576316451
gdb_78091,CC1N2C(CC12C)C#N,2.64232,1.28688,1.03454,5.2953,80.71,-0.2487,0.0197,0.2685,1218.2956,0.158708,-382.047193,-382.038272,-382.037328,-382.080552,33.591,-1850.735511533,-1862.0243984431,-1872.693306461,-1722.053495921
gdb_78570,CC1C2N3C(=O)C1C23C,2.44808,1.77876,1.28647,4.4091,75.76,-0.2429,0.0062,0.2492,1040.5361,0.14692,-401.921275,-401.913096,-401.912152,-401.953747,31.312,-1783.991771766,-1794.85771761,-1804.933629623,-1661.490719804
gdb_22227,CCNC(=O)C(=NO)C,3.00059,0.88711,0.72419,3.2485,78.49,-0.2457,-0.0361,0.2096,1590.5677,0.15699,-456.348909,-456.338285,-456.337341,-456.386312,36.894,-1766.7133114511,-1776.932295516,-1787.601203534,-1640.056894891
gdb_124821,CC(O)CC1=CON=C1,4.35669,0.90641,0.7867,4.4273,73.81,-0.2494,-0.0023,0.2471,1432.4256,0.147197,-439.081322,-439.072518,-439.071574,-439.115561,32.201,-1747.7468519261,-1758.2199771361,-1768.295889149,-1626.098584695
gdb_96049,CC1OCCC1CC=O,2.99504,0.98731,0.81949,1.4944,79.15,-0.2486,-0.0247,0.2238,1426.715,0.181616,-424.245439,-424.23592,-424.234976,-424.281063,34.227,-1998.993297909,-2011.6840399251,-2023.538939953,-1858.4657949041
gdb_9595,OC1(CC1C=O)C#C,4.04922,1.26802,1.20391,4.1299,66.83,-0.2459,-0.0271,0.2188,1017.4537,0.103685,-382.492759,-382.484522,-382.483578,-382.5254,29.986,-1431.555734479,-1438.8304463161,-1446.535001818,-1338.3963758481
gdb_65425,OC1(CC1CC#N)C#N,4.22784,0.8417,0.79123,2.8499,71.39,-0.2996,-0.0051,0.2945,1394.0033,0.111413,-416.813979,-416.805054,-416.80411,-416.848304,31.842,-1568.4010146721,-1576.1325530611,-1584.429477059,-1466.8110726261
gdb_68464,OC12CC(C1)CNC2=O,2.46859,1.98238,1.33681,4.1131,71.47,-0.2508,0.0252,0.276,969.1132,0.150631,-439.125944,-439.118687,-439.117743,-439.157233,29.801,-1775.7475585241,-1787.191440157,-1797.26735217,-1652.2481397431
gdb_76545,CC1C(C)C11COC1C,2.40465,1.21721,1.09959,1.899,86.0,-0.2364,0.0751,0.3115,1294.4298,0.203888,-388.268111,-388.257951,-388.257007,-388.302984,37.581,-2149.553414806,-2163.6196565501,-2176.660548588,-1995.4397144421
gdb_104127,CCC1(O)CCC(=O)C1,3.02767,1.10686,0.9855,2.961,78.21,-0.2355,-0.0119,0.2236,1298.0283,0.181045,-424.269671,-424.260199,-424.259254,-424.303961,36.1,-2014.1990959971,-2026.919330936,-2038.773603455,-1872.834495986
gdb_75424,CC1=CCNC(=O)CC1,2.88056,1.24458,0.96603,3.6783,81.7,-0.2356,0.013,0.2485,1263.4459,0.172473,-403.199132,-403.190318,-403.189374,-403.232831,33.466,-1958.0069200651,-1970.2515031821,-1981.513407205,-1822.904859874
gdb_109616,CCC1N(C)C1(C)C#C,2.52451,1.05778,0.96918,1.7848,90.62,-0.2199,0.0486,0.2686,1395.1454,0.190416,-367.151831,-367.140925,-367.139981,-367.187494,40.035,-2064.658349705,-2077.367916991,-2089.815813024,-1917.67377909
gdb_46690,O=C1CCC2C3OC1C23,2.82284,1.82177,1.4328,3.2672,70.63,-0.2327,-0.0215,0.2111,932.2698,0.138023,-421.809026,-421.802248,-421.801304,-421.840195,27.246,-1725.8254525201,-1736.6819857291,-1746.164901737,-1609.2443204641
gdb_85591,CN1CC(=O)CCC1=O,2.8325,1.36754,0.96808,1.1141,73.26,-0.2454,-0.0307,0.2147,1189.8957,0.147917,-439.148936,-439.140229,-439.139285,-439.182919,31.618,-1790.175245452,-1800.709239035,-1810.785151048,-1668.366335917
gdb_106326,COC12CC(C)C1C2C,2.68881,1.2238,1.02784,0.9366,86.39,-0.2339,0.0838,0.3177,1306.9958,0.204236,-388.253801,-388.243832,-388.242888,-388.288294,37.512,-2140.5737610161,-2154.7598569791,-2167.800749017,-1986.221607232
gdb_105591,OCC1(OCC1=O)C#C,2.03117,1.52203,1.21944,1.5138,68.8,-0.2552,-0.0465,0.2087,1083.0774,0.10905,-457.707989,-457.698979,-457.698035,-457.742091,32.312,-1526.0905928381,-1533.768792962,-1542.06571696,-1424.464882779
gdb_65881,OC1(COC(=O)C1)C=O,3.30394,1.13635,1.09427,2.0076,61.78,-0.2759,-0.0593,0.2166,1120.3422,0.111332,-494.949891,-494.941806,-494.940862,-494.983028,29.633,-1541.2104221931,-1549.468440633,-1557.765364631,-1438.7231422771
gdb_112459,CCC1NC(=O)CC=C1,2.51896,1.28593,0.90845,3.7714,82.49,-0.2375,0.0134,0.2509,1316.1576,0.172184,-403.204743,-403.195834,-403.19489,-403.23903,33.354,-1961.527873064,-1973.712842826,-1984.974746849,-1826.794788165
gdb_11946,OC12CC1(OC2)C=O,3.18158,1.99768,1.5492,2.8403,60.81,-0.2356,-0.0342,0.2015,825.4611,0.104892,-419.633207,-419.625754,-419.62481,-419.664875,27.292,-1383.0122657481,-1390.778317132,-1398.482872634,-1288.986317188
gdb_88797,CC1NC1C1NCC1=O,3.13266,1.07715,0.87161,2.7773,77.47,-0.237,-0.023,0.214,1349.9164,0.158839,-419.170066,-419.161074,-419.16013,-419.204677,32.918,-1791.163572127,-1802.407278389,-1813.076186407,-1663.011174111
gdb_45105,O=C1NC2CC2C2OC12,2.87352,1.79595,1.28145,4.261,68.58,-0.2411,0.0059,0.247,960.7712,0.12671,-437.888931,-437.882043,-437.881099,-437.92025,27.469,-1627.3623878211,-1637.2607147871,-1646.15063479,-1517.2527560821
gdb_73272,CC12CCOCC1CO2,2.49403,1.63715,1.30479,0.9734,77.3,-0.2402,0.0746,0.3147,1071.0806,0.18419,-424.21801,-424.209897,-424.208953,-424.25048,32.085,-1981.7813535481,-1995.354373218,-2007.2092732461,-1839.274687157
gdb_98020,CCC(=O)C#CC(C)O,3.95151,0.60735,0.55148,2.5462,84.2,-0.2588,-0.0495,0.2093,2036.5007,0.15523,-423.018494,-423.007445,-423.0065,-423.056804,37.693,-1856.925887818,-1866.8794355761,-1877.547716085,-1731.454835759
gdb_12352,CC1CC=CCC1O,2.91056,1.97912,1.49684,1.4784,75.47,-0.2446,0.022,0.2666,935.3141,0.178359,-349.026763,-349.018793,-349.017848,-349.0585,31.348,-1902.2960435361,-1915.0702442491,-1926.332148272,-1768.712555125
gdb_33967,C#CC12CC1CC21CO1,2.33093,1.74153,1.20799,2.0179,80.32,-0.2351,0.0329,0.268,1055.3741,0.13438,-384.603539,-384.595536,-384.594592,-384.635875,31.405,-1733.5563634001,-1743.6448255931,-1753.127741601,-1617.9635580191
gdb_51425,O=CCC1C2CC1CC2,3.83669,0.96487,0.93477,2.712,82.66,-0.2467,-0.0193,0.2274,1341.8044,0.183967,-387.090503,-387.082323,-387.081379,-387.124339,31.452,-2038.4454162481,-2051.977020324,-2063.831920352,-1897.051950823
gdb_118919,CCCC1(C)OCC1=O,2.72118,0.9594,0.94553,1.2489,79.75,-0.2495,-0.0271,0.2224,1422.9736,0.179511,-424.236826,-424.226644,-424.2257,-424.272393,36.604,-1993.5885628921,-2005.8632664411,-2017.7181664691,-1853.0252918741
gdb_82871,CC12OC3CC1C(O)C23,2.53475,1.94257,1.44151,2.1335,74.15,-0.2374,0.0695,0.3069,960.6003,0.160139,-422.986958,-422.979516,-422.978572,-423.018241,30.705,-1837.1367639941,-1849.353736715,-1860.022644733,-1707.2562061921
gdb_122635,CCCOC1COC1C,3.75227,0.73247,0.65653,2.2039,83.24,-0.2437,0.0789,0.3226,1805.4571,0.203616,-425.407052,-425.396446,-425.395502,-425.444159,37.266,-2100.0642900121,-2113.8500352331,-2126.8909272711,-1947.096421082
gdb_113541,CC1OCC11OC1CO,3.19614,1.0337,0.91545,0.3723,71.79,-0.2555,0.0645,0.32,1324.2528,0.15708,-460.116993,-460.107646,-460.106702,-460.15175,33.81,-1782.0590440461,-1793.0799846131,-1803.748892631,-1654.1024288381
gdb_91512,CC1CC2CC12C(N)=O,2.51633,1.4298,1.10326,3.4374,79.73,-0.2393,0.0264,0.2657,1170.836,0.171009,-403.164782,-403.155671,-403.154727,-403.198491,34.79,-1936.4519859151,-1948.5101988591,-1959.772102882,-1801.3562008141
gdb_48053,C1CC1C(=O)C(=O)C=O,3.24999,1.06086,0.90674,2.3899,68.47,-0.2448,-0.1119,0.1328,1278.2737,0.109414,-457.770783,-457.761681,-457.760737,-457.806364,30.864,-1565.4943929841,-1573.11486228,-1581.411786278,-1464.796768736
gdb_91133,CC1OC2C3CCN3C12,2.67674,1.73075,1.48845,0.6252,77.69,-0.2056,0.0605,0.2661,989.978,0.17243,-403.068901,-403.061346,-403.060402,-403.100888,30.199,-1876.285795486,-1889.3204124341,-1900.582316457,-1740.109439887
gdb_815,C1CC(=NO)C=C1,6.62487,1.97278,1.54898,1.3282,64.84,-0.2178,-0.0249,0.1929,764.0667,0.114241,-324.555069,-324.548544,-324.5476,-324.585842,23.956,-1362.232932722,-1370.581312458,-1378.286495469,-1270.290941551
gdb_122976,COC(C)COCCO,2.16605,1.18135,0.86704,2.266,79.83,-0.2312,0.0735,0.3046,1437.7278,0.203493,-462.541069,-462.530067,-462.529123,-462.577951,38.981,-2047.4853109021,-2061.02193505,-2074.0628270881,-1894.1202287751
gdb_57302,CC(C)(C)C(=O)N1CC1,2.61322,1.25003,1.07873,2.5823,83.27,-0.2425,0.0031,0.2456,1261.7744,0.1918,-404.356574,-404.346283,-404.345339,-404.392972,38.064,-2056.4605721291,-2069.5554299411,-2082.003325974,-1909.6811969571
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_22813,C1CC(=NO)C(=NC1)N,2.7343,1.44332,1.00191,1.5908,79.68,-0.2193,-0.0313,0.1879,1172.2736,0.149509,-435.248694,-435.240343,-435.239398,-435.281478,32.677,-1691.899178435,-1702.655937713,-1712.731222217,-1568.977695443
gdb_79381,OC1C2C3CC2(C#C)C13,3.11136,1.41981,1.11303,1.1126,80.2,-0.2503,0.0401,0.2905,1091.6509,0.135096,-384.577064,-384.569333,-384.568389,-384.609009,30.842,-1716.9430626251,-1727.2022072661,-1736.685123274,-1601.1049012251
gdb_2586,CCC1(CN1)C#N,3.02692,2.74901,1.71963,4.8629,61.46,-0.2728,0.0227,0.2955,762.0576,0.12523,-304.688809,-304.681478,-304.680534,-304.72012,26.386,-1433.885047887,-1442.6162081131,-1450.914387129,-1335.5430924251
gdb_13453,CCCC1C(C)C1O,3.40317,1.09498,1.00865,1.304,78.71,-0.2433,0.0605,0.3038,1309.8811,0.198709,-350.195553,-350.18561,-350.184666,-350.230545,35.939,-2007.8706677321,-2021.1838986761,-2033.632422218,-1862.9587593441
gdb_22461,C#CC#CC(=NO)C#C,2.56893,0.91564,0.67504,0.536,94.77,-0.2384,-0.0757,0.1627,1531.3966,0.073555,-398.210974,-398.201866,-398.200922,-398.245286,32.646,-1339.299361299,-1344.251034818,-1350.768970801,-1258.065811213
gdb_38072,C1C2C=CC3=CCCC123,3.15706,1.76971,1.29532,0.3227,89.86,-0.2039,-0.0177,0.1862,1002.8893,0.162457,-348.766031,-348.759215,-348.758271,-348.796851,28.759,-1971.854788677,-1984.4658370501,-1995.134745068,-1842.1957415521
gdb_101112,CC(CO)C12CC1CO2,3.29664,1.04585,0.96774,0.8713,78.56,-0.2315,0.0761,0.3076,1315.3984,0.181116,-424.179777,-424.170257,-424.169313,-424.214272,35.45,-1957.7898019511,-1970.479916458,-1982.334816486,-1816.553841285
gdb_54222,CC(=O)C1(C)OCC1=O,2.19024,1.47009,1.33931,2.9798,69.85,-0.2465,-0.0523,0.1942,1074.1464,0.131563,-458.981121,-458.97156,-458.970616,-459.01608,33.696,-1697.1407611121,-1706.2503092651,-1715.7332252731,-1582.6818644941
gdb_87868,CC1CC11CC2CCC12,2.97081,1.21847,1.19398,0.0797,89.4,-0.2481,0.0836,0.3317,1219.2266,0.206326,-351.120495,-351.111788,-351.110844,-351.154134,34.317,-2193.598899025,-2208.5775388551,-2221.618430893,-2038.9668762271
gdb_79631,CC1C2C3OC3C(C)N12,2.12911,1.94837,1.56736,0.7862,77.8,-0.2156,0.0678,0.2834,989.8405,0.171401,-403.102742,-403.094644,-403.0937,-403.134841,32.103,-1897.521327555,-1910.2152071161,-1921.477111139,-1761.415252964
gdb_100173,CCC(O)(C=O)C(N)=O,2.13019,1.31579,1.21233,4.6806,68.85,-0.243,-0.0401,0.203,1162.4135,0.143668,-476.26412,-476.25354,-476.252595,-476.300019,37.432,-1725.7783893451,-1735.136431062,-1745.211715566,-1604.9157633821
gdb_100889,CCC(O)C(OC)C#N,2.32892,1.08563,0.78285,4.5602,76.71,-0.286,0.0168,0.3029,1485.4109,0.167874,-440.284932,-440.274075,-440.273131,-440.321261,37.885,-1875.1713395021,-1886.133294223,-1897.395198246,-1741.463604309
gdb_83937,CC1C2COCC1C2=O,2.29399,1.71158,1.4715,3.2142,74.78,-0.2382,-0.0133,0.2249,1005.6478,0.16046,-423.027935,-423.019997,-423.019053,-423.060304,30.7,-1862.8502002871,-1874.755928544,-1885.424836562,-1733.651117259
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_54661,CC(=O)C1=CCN2CC12,3.35933,1.26126,0.98889,1.7848,79.17,-0.2301,-0.0547,0.1753,1198.0143,0.147515,-401.949459,-401.941276,-401.940332,-401.982618,30.841,-1801.6774854221,-1812.54092123,-1822.616833243,-1679.607532143
gdb_76719,CC1C(O)C1CCC=O,3.37571,0.73158,0.69303,4.2996,80.36,-0.2405,-0.0138,0.2267,1688.2274,0.17982,-424.219066,-424.208582,-424.207638,-424.255883,36.961,-1982.4440030521,-1994.529198883,-2006.384098911,-1842.665118284
gdb_123661,C1C2NC3=CN=NN3C12,4.12856,1.67208,1.30857,5.7964,70.15,-0.2169,0.0127,0.2296,919.77,0.116634,-412.956428,-412.95027,-412.949326,-412.986868,24.976,-1496.913934374,-1506.381162657,-1514.678086655,-1392.525929697
gdb_23160,ON=C1CC(O)C1C#N,2.65559,1.20817,0.92048,3.4228,70.11,-0.2708,-0.0273,0.2436,1221.7476,0.111097,-453.895395,-453.886665,-453.885721,-453.929215,31.711,-1482.8144346531,-1490.667709788,-1498.964633786,-1380.65157689
gdb_2948,COC1CCCO1,5.46075,2.03151,1.71257,0.6223,60.26,-0.2588,0.0883,0.3471,781.8544,0.149473,-346.860243,-346.853079,-346.852134,-346.891881,25.596,-1565.3180629551,-1575.931122672,-1585.414666189,-1453.914507658
gdb_14988,COC1CCCC=C1,4.33836,1.38367,1.12404,1.0049,77.6,-0.2384,0.0236,0.262,1108.8999,0.178178,-349.012516,-349.004411,-349.003466,-349.045137,30.483,-1893.355922813,-1906.045409811,-1917.307313834,-1760.327152358
gdb_78698,CC1C2C3N1C2C31CO1,5.42537,1.11926,1.10866,3.269,77.34,-0.2322,0.0743,0.3065,1151.9843,0.1471,-401.818561,-401.811169,-401.810225,-401.850151,29.417,-1719.53781234,-1730.8976077671,-1740.97351978,-1596.48329744
gdb_30488,CN=C1NC=NC(C)=N1,2.9459,1.36516,0.9437,2.0918,82.13,-0.2192,-0.0468,0.1724,1228.1089,0.137184,-414.239702,-414.231063,-414.230119,-414.273448,30.958,-1674.328298926,-1684.015782868,-1693.498698876,-1558.643877231
gdb_70166,CC12OC1CC(=O)C2=O,2.66822,1.71407,1.17599,4.5511,65.94,-0.2404,-0.0921,0.1482,1017.4454,0.110834,-457.783443,-457.775417,-457.774473,-457.816181,29.535,-1573.4386569241,-1581.7343259041,-1590.0312499021,-1470.957024589
gdb_113848,CCC1CN1C1CCC1,3.56202,0.87381,0.76696,1.1829,91.18,-0.2191,0.0835,0.3026,1609.0699,0.217491,-368.37549,-368.365821,-368.364877,-368.410655,36.377,-2204.663765222,-2219.926666629,-2233.560554672,-2043.9957333531
gdb_131618,OCC(O)C1=NON=N1,2.74219,1.31909,1.0189,2.3492,58.67,-0.2805,-0.0764,0.2041,1124.5775,0.099211,-507.067246,-507.058773,-507.057829,-507.101334,29.488,-1305.3724597051,-1312.497196891,-1320.201124884,-1209.499124649
gdb_113103,CCN1CC(C1)NC=O,5.68811,0.66863,0.65197,3.9736,83.08,-0.2225,0.0272,0.2497,1772.0064,0.182355,-420.409882,-420.400191,-420.399247,-420.445525,34.822,-1941.307650557,-1953.8898335161,-1965.744733544,-1800.431880057
gdb_123948,c1c2c(no1)NCCO2,3.59001,1.62341,1.15293,3.9273,67.44,-0.2178,0.0062,0.224,991.2621,0.116081,-453.92807,-453.921505,-453.920561,-453.958974,26.078,-1503.3182912281,-1512.530123348,-1520.827047346,-1399.3256172211
gdb_77136,CC1C(OC1=N)C(C)=O,2.64636,1.25638,0.94868,0.5868,74.04,-0.2534,-0.0302,0.2233,1255.3602,0.145162,-439.109324,-439.099821,-439.098877,-439.144667,33.676,-1765.3183589441,-1775.352855363,-1785.428767376,-1644.362861649
gdb_133158,Cc1c(cnnc1F)F,2.35058,1.79805,1.02521,3.7069,63.09,-0.2521,-0.0567,0.1954,1031.9085,0.08778,-502.020286,-502.01278,-502.011835,-502.052955,27.052,-1368.065001368,-1374.9092420311,-1382.0195465101,-1278.7252900201
gdb_29584,c1c(c(co1)N2CC2)N,2.92488,1.45479,1.02396,1.3073,75.4,-0.1925,0.0344,0.2269,1137.3379,0.13747,-417.988066,-417.980033,-417.979089,-418.020854,30.727,-1677.299554041,-1687.367935946,-1696.850851954,-1561.37416889
gdb_64728,CC1(CC#C)CC=CC1,2.88988,1.17616,1.0664,0.5936,88.55,-0.2374,0.0263,0.2636,1241.2193,0.181474,-349.940384,-349.931226,-349.930281,-349.97395,35.773,-2080.92024544,-2093.8387732231,-2105.693045742,-1939.6133762571
gdb_14142,CC1OC11CCC=C1,4.39452,1.54638,1.33858,1.8951,74.49,-0.2369,0.0139,0.2508,975.7916,0.153758,-347.807124,-347.7994,-347.798456,-347.839791,28.983,-1764.813214199,-1775.964676638,-1786.04121616,-1645.18427093
gdb_108674,CCC1=C(CCC1)CC,1.84293,1.32452,0.85801,0.1493,96.95,-0.2147,0.0351,0.2498,1497.7322,0.229198,-352.390852,-352.380448,-352.379504,-352.426911,38.4,-2362.907729824,-2378.5985923691,-2392.825476417,-2196.4233170341
gdb_16011,C1COC2(CC2)C=C1,4.12623,1.83424,1.47066,1.0046,75.24,-0.2212,0.023,0.2442,897.98,0.155232,-347.798445,-347.791503,-347.790559,-347.82931,27.879,-1759.3670635881,-1771.009238065,-1781.085777587,-1638.6073491011
gdb_41219,C1CC23OC4(COC24)C13,2.36173,1.90655,1.1476,4.1669,74.4,-0.2282,-0.021,0.2072,1045.666,0.136435,-421.820059,-421.812464,-421.81152,-421.852688,28.789,-1732.7487593171,-1743.092617673,-1752.575533681,-1617.083790401
gdb_129206,N=C1NN=CC=C1C#C,3.15671,1.48879,1.01166,1.6339,84.6,-0.2132,-0.0728,0.1404,1088.1205,0.102427,-395.707567,-395.700074,-395.699129,-395.739574,28.709,-1489.698208383,-1497.439786916,-1505.1430874,-1393.287098114
gdb_126158,CCC(C)N1C=CN=N1,3.73273,0.96511,0.92572,4.7213,80.81,-0.2531,0.0072,0.2603,1372.2523,0.171676,-399.340023,-399.33094,-399.329996,-399.374759,33.074,-1885.542180745,-1897.6173364321,-1908.879240455,-1750.730657221
gdb_19309,C(OC1CC1)C1CN1,7.55328,0.88218,0.8423,2.484,73.07,-0.244,0.081,0.325,1389.673,0.165199,-365.002847,-364.994511,-364.993567,-365.03682,30.208,-1738.684366948,-1750.339719114,-1761.009254641,-1612.881362628
gdb_74856,CC1=CC2OC2C11CN1,2.45725,1.83573,1.23687,2.4076,77.85,-0.2329,-0.0044,0.2286,1034.3982,0.148007,-401.911375,-401.903567,-401.902623,-401.943495,30.585,-1777.7794326661,-1788.878184349,-1798.954096362,-1655.057497536
gdb_23181,ON=C1CCCC11CO1,2.28705,1.58639,1.02825,2.0685,75.58,-0.2401,-0.0075,0.2325,1159.5468,0.147491,-439.038212,-439.029948,-439.029004,-439.0713,31.59,-1720.694938936,-1731.506919006,-1741.582831019,-1598.324408846
gdb_57650,CC(O)(CC1CN1)C=O,2.96565,1.00209,0.9258,1.4243,75.45,-0.25,-0.0297,0.2203,1349.4075,0.168349,-440.264224,-440.254182,-440.253238,-440.299814,36.437,-1862.1768831301,-1873.650257686,-1884.912161709,-1728.0054187861
gdb_89517,CC1CC2(C)CCOC12,2.24596,1.69512,1.24637,1.4282,84.53,-0.2372,0.0798,0.317,1139.3195,0.206674,-388.299833,-388.290989,-388.290045,-388.33289,34.911,-2169.459255304,-2184.3512988921,-2197.39219093,-2014.2059985961
gdb_37586,C1C2C3C=CC2C2C3N12,3.5052,1.95813,1.94717,1.526,76.27,-0.2148,0.0121,0.227,811.1907,0.15297,-364.804012,-364.798545,-364.797601,-364.833376,24.849,-1847.0840366621,-1859.6524144231,-1869.728326436,-1722.8887104001
gdb_52677,CC#CC(O)C1(O)CC1,2.74327,0.96792,0.86112,2.48,80.27,-0.2527,0.0411,0.2938,1450.3741,0.156171,-422.981174,-422.970822,-422.969877,-423.018159,37.091,-1833.5072519381,-1843.898173469,-1854.5664539781,-1707.2047504541
gdb_35980,N#CC1COCCCO1,3.28462,1.17784,0.94257,4.6007,73.02,-0.2666,0.0168,0.2834,1229.3473,0.148815,-439.083597,-439.075299,-439.074355,-439.116781,30.81,-1749.174434901,-1759.965079665,-1770.040991678,-1626.864145675
gdb_16077,COC12COC1C2O,3.35228,1.79461,1.47226,1.2792,60.33,-0.2309,0.0533,0.2841,891.5665,0.12894,-420.802439,-420.794597,-420.793653,-420.834695,28.708,-1488.8642489221,-1498.163304793,-1507.053852305,-1381.8363138821
gdb_109205,OCC1=CCC(C1)C=O,5.1141,0.77037,0.6936,3.5221,79.33,-0.2376,-0.0178,0.2198,1578.5428,0.158192,-423.043248,-423.033939,-423.032995,-423.078378,33.214,-1872.4592456041,-1883.5046590221,-1894.17356704,-1744.992714925
gdb_54382,CC(=O)C12CC(O)(C1)C2,3.82585,1.07744,0.98024,2.0015,76.86,-0.2419,-0.0168,0.2252,1245.8237,0.157437,-423.000054,-422.991025,-422.990081,-423.034585,33.727,-1845.354621858,-1856.5757377961,-1867.244645814,-1717.5122132881
gdb_2574,CCC1(CO1)CC,3.79742,2.03196,1.59359,1.6915,66.92,-0.2581,0.0903,0.3484,870.2615,0.170241,-310.909944,-310.901616,-310.900672,-310.942566,30.315,-1732.839120613,-1744.499492851,-1755.169655887,-1608.938096072
gdb_125709,CC1=NOC(=N)C(N)=C1,3.17561,1.39931,0.97735,3.9375,80.06,-0.2116,-0.0407,0.1709,1165.224,0.124265,-434.072055,-434.063557,-434.062613,-434.104966,31.99,-1581.399236098,-1590.286646065,-1599.176566068,-1471.928408521
gdb_93875,CC1COC(C)C1C#N,2.18642,1.5814,1.13558,2.8417,77.83,-0.267,0.0305,0.2975,1143.3339,0.171388,-403.176586,-403.167413,-403.166469,-403.210827,34.002,-1943.8591021511,-1955.878409537,-1967.14031356,-1809.097151838
gdb_5944,CCC(C)(O)CC#C,4.38998,1.139,1.11976,1.5518,76.83,-0.2556,0.0439,0.2995,1171.321,0.172962,-348.979959,-348.96989,-348.968945,-349.01418,37.237,-1872.9261123,-1884.3831716221,-1895.645075645,-1740.9013562451
gdb_15627,C1CC(=O)C(=C1)CO,3.31646,1.69602,1.14585,2.1614,68.22,-0.2366,-0.0369,0.1997,1007.2075,0.130416,-383.77638,-383.768467,-383.767523,-383.809197,28.3,-1609.1878446541,-1618.442974895,-1627.333522407,-1502.767965835
gdb_116759,CC(C)(CN=COC)O,4.03894,0.6646,0.66046,4.5047,84.55,-0.2432,0.0103,0.2535,1838.0095,0.19025,-441.487184,-441.475898,-441.474954,-441.524498,39.971,-2001.7436698561,-2014.213528704,-2026.661424737,-1855.283069256
gdb_122337,CC1C(C)C1CCCO,3.10382,0.67662,0.63176,1.3158,89.8,-0.257,0.0787,0.3357,1904.4721,0.227177,-389.479392,-389.467973,-389.467028,-389.516818,40.898,-2281.7915239211,-2296.8448373221,-2311.071093861,-2115.9088922621
gdb_110149,OCC1C(CO)C1CO,1.48442,1.48379,0.90942,4.021,74.96,-0.258,0.0601,0.3181,1364.8952,0.181188,-461.320884,-461.310179,-461.309235,-461.357443,37.997,-1909.6598616511,-1921.6057504841,-1933.4606505121,-1769.4630558891
gdb_95176,CC1CCC2NC2C1=O,2.4261,1.64327,1.13583,3.0985,78.8,-0.2325,-0.0175,0.215,1123.8701,0.172746,-403.164067,-403.155843,-403.154898,-403.196963,32.107,-1936.00331698,-1948.6181304071,-1959.879406921,-1800.397367062
gdb_131214,c1c([nH]nc1N2CC2)O,5.34204,1.00851,0.88765,2.4131,72.33,-0.2049,0.0461,0.251,1266.2942,0.125696,-434.049824,-434.041806,-434.040862,-434.082723,30.019,-1567.449083519,-1576.637697806,-1585.527617809,-1457.9707258341
gdb_64570,CC1(C=O)C2CN2C1=O,2.24763,1.56307,1.45003,4.0019,69.67,-0.253,-0.0532,0.1998,1004.9761,0.122281,-437.870923,-437.862453,-437.861509,-437.904159,30.681,-1616.0622057491,-1624.967813477,-1633.85773348,-1507.155508763
gdb_27312,Cc1coc(nc1=O)O,3.28413,1.42281,0.99879,3.3742,66.2,-0.2515,-0.036,0.2155,1104.8876,0.101559,-473.892998,-473.885337,-473.884392,-473.925356,28.297,-1493.5812340751,-1501.216763587,-1508.920064071,-1397.238522287
gdb_66595,OC12C3C1N1CCC2C31,2.97744,1.91343,1.6105,1.4128,72.92,-0.2059,0.0652,0.271,889.6035,0.149967,-401.881704,-401.875015,-401.874071,-401.912377,28.052,-1759.160613127,-1770.9615473811,-1781.037459394,-1635.5306724741
gdb_62710,CC1(O)C2C3OCC1C23,2.85692,1.71501,1.51382,1.3594,73.46,-0.2314,0.0766,0.308,952.6032,0.159658,-422.993018,-422.985444,-422.9845,-423.024369,31.234,-1840.9394685341,-1853.0736100671,-1863.742518085,-1711.1015813441
gdb_131409,OC1=NOC(=N)C(=N)O1,3.13568,1.54898,1.03681,3.3412,61.9,-0.2581,-0.0629,0.1952,1032.1747,0.076921,-505.910675,-505.903197,-505.902253,-505.943816,27.125,-1207.4653679801,-1213.437371133,-1219.955307116,-1124.368743673
gdb_133201,CC1=NNC(F)=CC1=N,3.22013,1.34105,0.95225,2.8053,73.91,-0.213,-0.0288,0.1842,1144.5558,0.112953,-458.106967,-458.099093,-458.098149,-458.139334,29.809,-1506.747000404,-1515.137423243,-1523.434347241,-1403.707512568
gdb_91617,OC1CC2OC1C(=O)O2,2.32274,2.10507,1.50952,4.9567,59.27,-0.2619,0.0026,0.2645,886.3893,0.114189,-494.93286,-494.925962,-494.925018,-494.964208,26.875,-1530.5233164141,-1539.526188037,-1547.823112035,-1426.913422897
gdb_58279,CC(C)C(O)CC(N)=O,3.14677,0.8308,0.76504,3.5977,79.05,-0.2351,0.0361,0.2712,1588.559,0.192329,-441.530787,-441.519919,-441.518974,-441.567136,39.912,-2029.1049447831,-2041.8371023931,-2054.2843709171,-1882.0387979981
gdb_71854,CC12OC3C=CCC1C23,3.31302,1.63437,1.35413,1.6273,79.35,-0.2162,0.0092,0.2254,1004.3352,0.160589,-385.866672,-385.859276,-385.858332,-385.898057,30.082,-1898.332069183,-1910.578534827,-1921.247442845,-1768.771540971
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_97073,CN=C1CNC(C)CO1,4.06782,1.00828,0.84738,2.9604,83.4,-0.2285,0.0261,0.2546,1416.8893,0.183313,-420.413184,-420.403782,-420.402837,-420.44764,34.635,-1943.379685275,-1956.143218335,-1967.997490854,-1801.759061592
gdb_107041,COC12CC1C(C)C=C2,3.93505,1.13138,1.00298,0.9294,84.27,-0.2271,0.0176,0.2447,1274.1435,0.181943,-387.076539,-387.067591,-387.066647,-387.109873,34.439,-2029.6828805721,-2042.7325577361,-2054.587457764,-1887.9744056291
gdb_19603,CC1C2C3C2C(=O)C13,3.19552,2.38337,1.77946,3.4681,67.65,-0.2341,0.0092,0.2433,782.7394,0.130959,-346.577028,-346.57043,-346.569485,-346.607555,26.064,-1620.768523249,-1630.8494553341,-1639.739375337,-1513.167672492
gdb_122219,CCC1(CC1)COCC,2.44659,0.892,0.75143,0.8131,90.46,-0.2492,0.0805,0.3296,1690.7578,0.226914,-389.48056,-389.469505,-389.468561,-389.517701,40.037,-2282.5244544331,-2297.8061811101,-2312.033065158,-2116.462982709
gdb_105094,COC1(CC1)C1CN1C,2.40449,1.33112,1.14461,2.0671,82.93,-0.211,0.0828,0.2938,1222.0339,0.192216,-404.280124,-404.270234,-404.26929,-404.315531,36.747,-2008.4875090791,-2021.8339980001,-2034.281894033,-1861.086272488
gdb_124339,Cc1ccnn1C(=O)C,2.60661,1.69084,1.0386,1.4209,77.45,-0.2483,-0.0371,0.2112,1120.2671,0.1361,-418.07082,-418.062314,-418.06137,-418.104146,31.079,-1729.228433827,-1739.000003975,-1748.482919983,-1613.6406485181
gdb_12873,CC1C2CC=CC12C,2.55741,2.27356,1.72536,0.1346,79.82,-0.2213,0.0241,0.2455,897.2617,0.1776,-311.87667,-311.868802,-311.867857,-311.908145,31.028,-1944.787187962,-1957.6260221021,-1968.887926125,-1811.295315865
gdb_35660,N#CC1CNC(=N1)C#N,4.42433,0.98685,0.85257,5.1137,70.57,-0.2741,-0.0715,0.2027,1253.5851,0.091107,-411.812502,-411.80476,-411.803816,-411.845399,27.44,-1406.941693954,-1413.637842493,-1420.748774481,-1317.466440662
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_49195,O=CC1=CC2CCN2C1,4.24255,1.10426,0.98507,3.4018,80.73,-0.2231,-0.0611,0.162,1212.1958,0.149118,-401.945365,-401.937748,-401.936804,-401.977838,28.918,-1799.108463576,-1810.3270694781,-1820.402981491,-1676.6080391231
gdb_100408,COC(C)=NC1CC1O,2.63614,1.0426,0.81592,2.6102,80.53,-0.228,0.0173,0.2453,1444.6973,0.168353,-440.270966,-440.260809,-440.259865,-440.307056,36.416,-1866.407548808,-1877.8087598291,-1889.070663852,-1732.549838964
gdb_61819,OC(CC=O)C1(O)CC1,3.32884,0.9257,0.82409,2.7747,72.69,-0.2495,-0.0209,0.2286,1412.9561,0.155478,-460.148405,-460.138383,-460.137439,-460.183962,36.358,-1801.7703567541,-1812.367728746,-1823.036636764,-1674.315748746
gdb_54798,CC(=O)C1C2CC2C1=O,2.46773,1.60275,1.1071,2.1772,73.76,-0.241,-0.0259,0.2151,1098.8657,0.134184,-421.837858,-421.829394,-421.82845,-421.871377,31.196,-1743.9177920081,-1753.716345043,-1763.199261051,-1628.811306102
gdb_97503,CCC#CC(=O)C(C)C,3.12012,0.72377,0.62914,3.5575,90.65,-0.2489,-0.0434,0.2055,1872.8555,0.179078,-387.096291,-387.085015,-387.08407,-387.134777,38.816,-2042.0774383401,-2053.6662745521,-2065.520547071,-1903.601889765
gdb_20301,C1CN1C1C2COC12,4.57413,1.71228,1.55634,1.2039,67.88,-0.2124,0.0717,0.284,864.5796,0.142736,-363.7679,-363.760935,-363.759991,-363.799961,26.453,-1591.595629839,-1602.3341913561,-1611.817734873,-1477.963790083
gdb_25753,Cc1c(cco1)C(=O)N,2.73574,1.48923,0.97476,3.0891,73.53,-0.2261,-0.0125,0.2136,1151.4326,0.124652,-437.960548,-437.952043,-437.951099,-437.994068,31.316,-1672.3026998741,-1681.186344787,-1690.07626479,-1563.5742154441
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_24865,c1cncc(=O)[nH]c1=O,2.39752,1.78512,1.02325,1.9814,70.52,-0.2648,-0.1144,0.1504,1052.3647,0.091192,-452.802788,-452.795557,-452.794613,-452.835765,26.164,-1425.0453286041,-1432.062134242,-1439.17306623,-1335.724442526
gdb_128203,CNc1cc(n[nH]1)CO,3.437,0.96512,0.78497,4.325,76.3,-0.2018,0.0323,0.2341,1446.4611,0.148841,-435.272391,-435.263043,-435.262098,-435.307419,33.536,-1706.7692592081,-1716.900392013,-1726.975676517,-1585.255906412
gdb_10447,N#CCC1(CN1)C#N,2.89297,1.73718,1.27785,6.2562,62.57,-0.2952,-0.0068,0.2884,930.5842,0.095674,-357.633729,-357.626136,-357.625192,-357.66628,26.657,-1347.212249789,-1354.001897169,-1361.113456666,-1260.269622821
gdb_90594,CC1CC2C1C(O)C2=O,2.75768,1.3758,1.04042,2.7734,75.94,-0.2468,-0.0261,0.2208,1176.5757,0.158262,-423.012493,-423.003739,-423.002795,-423.045963,33.027,-1853.1602063091,-1864.5538872221,-1875.22279524,-1724.65201069
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_66534,OC12C3C1C1C3C21C#N,2.98535,1.66386,1.26728,4.4037,71.03,-0.2438,0.0071,0.2509,956.5846,0.10041,-399.44614,-399.439153,-399.438209,-399.477453,27.573,-1486.5255228791,-1494.5852484751,-1502.289176468,-1390.0391115301
gdb_123979,c1c2c([nH]n1)CN=CO2,3.85728,1.64212,1.15997,1.4631,67.56,-0.2228,0.0024,0.2251,962.8138,0.105503,-432.887426,-432.881059,-432.880115,-432.918357,24.587,-1465.885496851,-1474.333023009,-1482.036951002,-1368.543163226
gdb_74584,CC1=CC2N3C1CC23C,4.07171,1.32577,1.18235,1.7908,84.19,-0.2027,0.0123,0.215,1126.6299,0.171637,-365.989038,-365.980985,-365.980041,-366.021101,31.99,-1962.846896982,-1975.569641957,-1986.83154598,-1826.974255739
gdb_8734,CC(C#C)C(N)C#N,3.7275,1.28292,1.17467,2.3613,70.83,-0.2678,0.0211,0.2889,1056.3897,0.129093,-342.757018,-342.747916,-342.746972,-342.790535,32.677,-1572.8387583201,-1581.34778036,-1590.238327872,-1466.753969307
gdb_2814,N#CC1CC1C#N,4.00523,2.39167,1.65796,6.1718,55.85,-0.3124,-0.0116,0.3008,706.0079,0.079168,-302.309526,-302.303179,-302.302234,-302.339992,22.206,-1196.566791668,-1202.361209774,-1208.286777261,-1124.436514645
gdb_98566,CNC(=O)C1=CCCC1,3.92592,0.9616,0.7901,3.5246,85.14,-0.2394,-0.0179,0.2215,1473.4539,0.1718,-403.202713,-403.193264,-403.19232,-403.237848,33.779,-1960.254029794,-1972.100144696,-1983.362048719,-1826.053072527
gdb_88175,CN1CC11CCCC1O,2.28563,1.53332,1.1657,2.931,82.11,-0.2354,0.0801,0.3155,1171.181,0.195317,-404.335366,-404.326587,-404.325642,-404.36873,34.548,-2043.1523612571,-2057.1960126771,-2069.643281201,-1894.4691237791
gdb_87738,CC1CC11CC(C1)C#N,4.48029,0.86257,0.81556,4.4267,85.22,-0.2781,0.0308,0.3089,1455.0521,0.170799,-366.010782,-366.001812,-366.000867,-366.044817,33.787,-1976.4914526781,-1988.6387719001,-1999.900048414,-1841.8562591831
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_125671,Cc1c(c[nH]n1)CC#C,2.93509,1.22316,0.97284,2.0684,79.52,-0.236,0.0249,0.2609,1220.8882,0.135825,-380.865546,-380.856625,-380.855681,-380.899793,32.606,-1737.093004124,-1746.604785546,-1756.087701554,-1622.339178276
gdb_131524,OC1CCC2=NON=C12,3.13263,1.59209,1.18328,3.3185,66.21,-0.2909,-0.0491,0.2418,999.4255,0.114263,-453.90523,-453.898212,-453.897268,-453.936803,26.969,-1488.9859856681,-1497.9135562111,-1506.2104802091,-1385.413115182
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_74211,C1C=CC(=CC(=O)O1)N,2.44801,1.62028,1.03046,6.4038,76.96,-0.2216,-0.0526,0.169,1112.8326,0.126076,-437.92676,-437.919009,-437.918065,-437.958936,30.086,-1651.100425782,-1660.457212481,-1669.347132484,-1541.528569256
gdb_11868,O=C1CC2(CO2)C=C1,5.30964,1.54088,1.30823,2.9461,65.58,-0.2466,-0.0585,0.1881,895.4116,0.107226,-382.552117,-382.545545,-382.5446,-382.583048,24.987,-1468.8034137011,-1477.1229280231,-1484.826856016,-1374.57101468
gdb_129244,N=C1OC=NN1C1CC1,3.29703,1.37736,1.05347,1.5906,72.94,-0.2064,0.0006,0.2071,1116.8535,0.125336,-434.053658,-434.045951,-434.045007,-434.087006,28.718,-1569.854953025,-1579.238722611,-1588.128642614,-1460.658346881
gdb_89961,CN1CC2(OCC12)C=O,2.31075,1.60706,1.13111,2.2947,74.11,-0.2235,-0.043,0.1806,1113.752,0.145996,-439.036312,-439.027807,-439.026863,-439.069663,31.265,-1719.5026718361,-1730.163422237,-1740.23933425,-1597.297176613
gdb_81204,CC1N2CC11OC(=N)C21,3.37836,1.40044,1.27064,2.6272,75.9,-0.2408,-0.0135,0.2272,1042.0477,0.135211,-417.839354,-417.831789,-417.830845,-417.871133,29.987,-1583.9814356331,-1594.3434917501,-1603.826407758,-1467.422893901
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_59887,CC(C)OC(=O)N1CC1,3.39328,0.94924,0.87353,2.2601,77.46,-0.2545,0.0354,0.2899,1438.6495,0.169118,-440.305579,-440.295713,-440.294769,-440.34102,35.232,-1888.1275178251,-1899.711333965,-1910.973237988,-1753.86255464
gdb_47213,O=C1CCC=CC1C#C,1.99891,1.74292,1.26038,2.7873,78.85,-0.2377,-0.0223,0.2153,1067.3364,0.135239,-384.68241,-384.673971,-384.673026,-384.716209,31.67,-1783.0486257391,-1792.8634940081,-1802.345782507,-1668.373866025
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_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_119258,OCCC1(CC=O)CO1,3.15618,0.81818,0.71181,2.1956,72.4,-0.2502,-0.0274,0.2227,1575.1748,0.155755,-460.140029,-460.129893,-460.128949,-460.176536,35.185,-1796.5143413701,-1807.0401773361,-1817.709085354,-1669.655866912
gdb_111619,OCC1C2CC3CC3C12,2.9617,1.21882,1.14736,1.1847,81.1,-0.2406,0.0709,0.3115,1183.7693,0.184475,-387.052926,-387.044771,-387.043827,-387.085664,32.468,-2014.8655105551,-2028.4128023561,-2040.267702384,-1872.783040248
gdb_70176,CC12CN1CC(=O)C=C2,3.52347,1.339,1.11936,3.3554,79.88,-0.2204,-0.0573,0.1631,1111.1849,0.147947,-401.9567,-401.948717,-401.947773,-401.989073,31.063,-1806.2212780911,-1817.210215699,-1827.286127712,-1683.6581027381
gdb_72082,CC12CC3CC1C2C=C3,2.82611,1.73829,1.59191,0.4889,86.02,-0.2175,0.027,0.2445,978.1151,0.186131,-349.98296,-349.975858,-349.974914,-350.01376,30.582,-2107.637068624,-2121.8457549111,-2133.700654939,-1964.5945095471
gdb_54767,NC(=O)C1C2CC1(O)C2,2.79112,1.49855,1.16684,4.2986,72.2,-0.2521,0.0195,0.2715,1075.9222,0.147981,-439.071949,-439.063593,-439.062649,-439.105224,32.319,-1741.8652100691,-1752.619459311,-1762.695371324,-1619.612024162
gdb_7263,CC(O)C(=O)NC=N,4.50511,1.1289,0.95657,1.6336,65.99,-0.267,-0.0293,0.2377,1189.9657,0.129793,-417.098275,-417.089532,-417.088588,-417.132091,30.881,-1513.6288916071,-1522.3619343601,-1531.2524818721,-1407.219680441
gdb_89207,CC1OC2(C)C1OC2=O,2.47353,1.66121,1.27759,4.0089,68.39,-0.257,-0.0061,0.2509,1040.8777,0.134422,-458.973467,-458.965108,-458.964163,-459.006277,31.079,-1692.3378072261,-1702.201621197,-1711.683909696,-1576.530393767
gdb_89343,OC1CC2(O)CC12C#N,1.97159,1.73341,1.12119,2.9636,71.55,-0.2465,0.0144,0.2609,1088.5555,0.123302,-437.865675,-437.85712,-437.856175,-437.898725,32.148,-1612.7690385171,-1621.62130798,-1630.510600474,-1503.7456248571
gdb_16792,O=C1NC(=O)C2CC12,3.61717,2.15425,1.48041,2.1987,58.91,-0.2615,-0.0308,0.2307,794.5805,0.097769,-398.668371,-398.662261,-398.661317,-398.69866,23.519,-1393.149673643,-1400.86991687,-1407.981476367,-1304.891787811
gdb_22848,C1CCOCC(=NO)C1,3.09331,1.16544,0.91211,1.1884,78.79,-0.2443,0.0085,0.2528,1293.1674,0.172092,-440.24591,-440.23724,-440.236296,-440.279414,33.149,-1850.684683304,-1863.0190002081,-1874.280904231,-1715.204235186
gdb_47414,O=C1OCCC11CCO1,2.75492,1.64509,1.26787,4.0963,67.6,-0.2457,-0.0047,0.241,1015.7253,0.137129,-458.98805,-458.980349,-458.979405,-459.020782,28.575,-1701.4887709731,-1711.7654858661,-1721.248401874,-1585.632411812
gdb_16920,O=C1CC2OC1C=C2,3.79499,2.27295,2.03529,2.6419,60.69,-0.2295,-0.0296,0.1999,703.9554,0.109036,-382.549058,-382.543352,-382.542408,-382.57874,23.049,-1466.88386367,-1475.746800786,-1483.451356288,-1371.867705908
gdb_110109,CCC1C(C#N)N1CC,1.82973,1.35514,0.96606,3.1394,84.09,-0.2447,0.0159,0.2606,1349.9695,0.181329,-383.262364,-383.252196,-383.251251,-383.297877,36.547,-1985.414630658,-1997.6981193331,-2009.552391852,-1844.7133076601
gdb_4605,c1c(ncc(=O)[nH]1)N,5.7645,1.59096,1.24864,4.6165,66.35,-0.1974,-0.058,0.1395,892.798,0.098081,-394.834322,-394.827656,-394.826712,-394.865001,25.436,-1336.410309863,-1343.781030577,-1350.892590074,-1248.036962375
gdb_54500,NC(=O)C12NC1CC2=O,2.63004,1.67119,1.11777,1.6144,67.47,-0.2516,-0.0308,0.2208,1036.7774,0.112743,-453.954377,-453.946362,-453.945417,-453.987084,29.979,-1519.826170491,-1528.1281145611,-1536.42441105,-1416.964895211
gdb_7665,CC1C2OC1C2(C)C,3.91472,1.71897,1.40495,1.8095,75.61,-0.235,0.0915,0.3265,972.1767,0.175366,-348.941647,-348.933378,-348.932434,-348.973493,32.369,-1848.884987492,-1861.471563014,-1872.734094546,-1715.369897562
gdb_18653,O=C1C=CCC2OC12,3.42902,2.31058,1.5567,3.9274,64.02,-0.2466,-0.0586,0.188,790.5054,0.108397,-382.552753,-382.546475,-382.54553,-382.583191,24.071,-1469.2025094251,-1477.706511393,-1485.410439386,-1374.660748467
gdb_85148,CC(=O)C1C(O)CC1=O,1.94698,1.769,1.07606,1.6358,70.18,-0.2535,-0.0531,0.2004,1127.2784,0.133278,-458.990893,-458.981981,-458.981037,-459.024994,32.664,-1703.2727790601,-1712.789580554,-1722.272496562,-1588.2754797201
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_92476,CC1CC2OCC1CO2,2.55233,1.58903,1.58033,2.2833,76.34,-0.2455,0.0733,0.3188,1011.6917,0.185769,-424.244137,-424.236434,-424.23549,-424.276396,30.803,-1998.1762811911,-2012.006579551,-2023.8614795791,-1855.537210401
gdb_124628,CC(C)Nc1cnno1,4.37005,0.92415,0.8515,5.4043,77.44,-0.2184,-0.0098,0.2086,1390.6774,0.145991,-435.25323,-435.243935,-435.242991,-435.287845,33.703,-1694.745559259,-1704.9099500411,-1714.985862054,-1572.9730452461
gdb_105671,CCC1(COC1C)C=O,1.8547,1.41324,1.17672,2.7334,78.63,-0.2499,-0.0302,0.2197,1229.3259,0.179741,-424.220885,-424.210663,-424.209719,-424.257329,36.167,-1983.5854419231,-1995.835045112,-2007.6899451401,-1843.5724962981
gdb_60650,CC(=O)N(C)C1COC1,3.39743,1.03847,0.91051,2.6741,76.3,-0.2385,0.0275,0.266,1336.7064,0.169756,-440.286748,-440.276931,-440.275987,-440.322622,34.413,-1876.310895846,-1887.925459927,-1899.18736395,-1742.317644058
gdb_35402,N#CC1CC2C3CC3N12,2.99027,1.66377,1.3517,3.7188,75.18,-0.2361,0.0093,0.2454,966.1625,0.137768,-380.806111,-380.799062,-380.798118,-380.837491,28.125,-1699.797006709,-1710.4834849791,-1719.966400987,-1583.244112558
gdb_74068,NC1=CC(=N)N(C1)C=O,3.52551,1.204,0.9031,8.1853,78.43,-0.2227,-0.0152,0.2075,1220.5313,0.125541,-434.109651,-434.10133,-434.100385,-434.142693,30.974,-1604.991064462,-1613.989543522,-1622.878836016,-1495.602440564
gdb_130495,c1c2c(ncn1)non2,4.1797,1.76626,1.24159,2.3559,64.35,-0.2863,-0.1241,0.1622,871.1003,0.069216,-447.698155,-447.692682,-447.691738,-447.72809,21.051,-1198.854689482,-1205.196922945,-1211.121862923,-1120.635692632
gdb_114557,COC1OC2CC1(C)C2,2.61361,1.55374,1.1989,0.862,78.83,-0.2457,0.0947,0.3404,1127.2765,0.182523,-424.209404,-424.200782,-424.199838,-424.242377,33.411,-1976.3810110941,-1989.634628683,-2001.489528711,-1834.18998173
gdb_60149,CC(C)CC1CC(=O)N1,3.95553,0.73241,0.72611,3.9521,83.93,-0.2457,0.0383,0.284,1680.5372,0.193088,-404.385055,-404.375004,-404.37406,-404.42086,36.976,-2074.3326559581,-2087.5781159301,-2100.026011963,-1927.1811679491
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_38981,C1C2NC22COCCC12,2.94897,1.65289,1.22115,2.1533,78.46,-0.2393,0.0894,0.3287,1049.2196,0.174272,-403.111986,-403.104806,-403.103862,-403.143343,29.539,-1903.322020751,-1916.591953574,-1927.853857597,-1766.750334482
gdb_13954,N#CCC12CC1OC2,5.14914,1.30136,1.21243,3.0625,64.9,-0.2505,0.0238,0.2743,984.0957,0.11894,-362.627555,-362.620368,-362.619424,-362.65958,26.353,-1503.870499148,-1512.692648179,-1520.990199686,-1403.58703084
gdb_92641,OC1CC2COCC=C12,3.27643,1.32434,1.02536,2.0685,78.89,-0.2337,0.0174,0.2511,1165.1488,0.160619,-423.005997,-422.998103,-422.997158,-423.03826,30.994,-1849.083907845,-1861.017246498,-1871.685527007,-1719.818308863
gdb_71581,OC12CC3C1CC3(O)C2,3.07567,1.4836,1.47794,0.8761,74.46,-0.2518,0.0749,0.3267,984.9622,0.1601,-422.99344,-422.985983,-422.985039,-423.024601,31.47,-1841.2042773321,-1853.4118374181,-1864.080745436,-1711.247163432
gdb_13882,CC(O)C1OCC=C1,3.99628,1.53577,1.18801,0.8953,69.75,-0.2285,0.0171,0.2457,1022.281,0.152926,-384.941632,-384.933366,-384.932421,-384.974466,30.465,-1712.5423420081,-1723.35306706,-1733.428979073,-1592.76216907
gdb_123811,c1nc(on1)OC2CC2,5.51979,1.03132,0.92377,2.4681,67.22,-0.2617,-0.0062,0.2556,1230.1442,0.113154,-453.92018,-453.912753,-453.911808,-453.953335,26.955,-1498.3672452181,-1507.03816458,-1515.334461069,-1395.78709397
gdb_16853,N=C1CC2CC2CO1,3.66832,2.02538,1.60854,3.2911,68.93,-0.2517,0.0311,0.2828,834.7162,0.14479,-363.869737,-363.863003,-363.862058,-363.900634,26.454,-1655.499263872,-1666.382779968,-1675.865695976,-1541.13700364
gdb_80735,CC1C2CC(OC12)C#C,4.14246,1.1061,1.08568,1.5119,80.72,-0.2417,0.0357,0.2775,1195.0998,0.158814,-385.841323,-385.83279,-385.831846,-385.874569,32.748,-1882.425343542,-1893.9583314531,-1904.627239471,-1754.0326095791
gdb_109049,CCC1=CC2CC2CC1,3.40758,1.09641,0.9512,0.272,92.33,-0.2127,0.0273,0.24,1357.4812,0.207898,-351.170383,-351.161653,-351.160708,-351.203713,34.538,-2224.9040680171,-2239.8682751401,-2252.908539669,-2070.0781449381
gdb_74981,CC1=CC2CCC2(O)C1,2.74662,1.37231,1.14295,1.0633,84.46,-0.226,0.0307,0.2567,1180.7342,0.182485,-387.101384,-387.092681,-387.091737,-387.134859,34.162,-2045.2733416771,-2058.4767585461,-2070.331658574,-1903.6533455031
gdb_124399,CC(C#C)C1=NNC=N1,3.1904,1.18252,1.03082,2.8749,75.26,-0.2558,0.0043,0.2601,1187.5561,0.125,-396.922486,-396.914027,-396.913083,-396.957076,30.734,-1624.21919524,-1633.131705567,-1642.02162557,-1516.057978946
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_32697,CCN=c1[nH]cc(o1)C,3.3444,1.0384,0.8473,3.2878,82.45,-0.1818,0.036,0.2178,1415.0372,0.158439,-419.239045,-419.229434,-419.22849,-419.274432,34.455,-1834.448515438,-1845.3037936291,-1855.972701647,-1706.783064406
gdb_128328,CNc1nc([nH]n1)OC,4.89679,0.96001,0.81279,1.6001,71.96,-0.1941,0.0485,0.2426,1396.8068,0.137168,-451.3455,-451.336272,-451.335328,-451.379819,32.237,-1604.041643345,-1613.358896977,-1622.841812985,-1488.460760635
gdb_22478,CCC(=NO)C#CC#C,3.53248,0.71793,0.61936,0.8586,98.1,-0.2314,-0.0554,0.1759,1743.4127,0.120966,-400.659112,-400.649182,-400.648238,-400.694638,35.445,-1619.824749713,-1627.81482181,-1636.704741813,-1512.611072009
gdb_37633,C1C2C3OCC1C1C3N21,2.82376,2.22547,2.0122,1.2109,71.75,-0.2388,0.0812,0.32,802.1225,0.152769,-401.920667,-401.914995,-401.914051,-401.950314,24.98,-1783.610246294,-1796.049357201,-1806.125269214,-1659.336481407
gdb_59426,CC(C)N1CC12COC2,3.30981,1.02769,0.94675,1.9566,82.93,-0.2283,0.0682,0.2966,1363.1152,0.192649,-404.293368,-404.283811,-404.282866,-404.327916,35.845,-2016.798238275,-2030.3536876931,-2042.800956217,-1868.8579714531
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_91968,OC1CN2CC2C11CC1,2.42958,1.71412,1.38564,1.4874,78.5,-0.219,0.0688,0.2878,1028.1708,0.17229,-403.110541,-403.102632,-403.101688,-403.142508,32.047,-1902.415270246,-1915.2277490081,-1926.489653031,-1766.2263644671
gdb_4443,c1(c([nH]c(=O)[nH]1)N)N,3.66246,1.81182,1.22448,4.2733,61.0,-0.1741,0.0586,0.2326,919.4747,0.109297,-412.086418,-412.07857,-412.077626,-412.118111,29.287,-1345.656027469,-1353.17295778,-1360.877513282,-1250.925386302
gdb_7387,CC(C)C(O)CCO,3.65072,0.99834,0.82587,0.3515,74.86,-0.2572,0.0715,0.3287,1428.21,0.197737,-387.340943,-387.330408,-387.329464,-387.376439,37.872,-1962.428348479,-1975.369466586,-1987.817990128,-1817.576680955
gdb_37914,C1C2OC=NCC3C2N13,2.72831,2.06165,1.47846,0.8736,71.17,-0.2396,0.023,0.2625,897.9114,0.13937,-417.956795,-417.950143,-417.949199,-417.987843,26.64,-1657.676720102,-1668.611691936,-1678.094607944,-1540.659469291
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_49648,O=CC1C2CC3OC2C13,4.0265,1.38303,1.28825,2.0876,71.19,-0.248,-0.0291,0.2188,990.1235,0.137267,-421.785087,-421.778353,-421.777409,-421.816552,26.763,-1710.803514569,-1721.6876581741,-1731.170574182,-1594.4081251771
gdb_87575,CC1OC11C2CC2C1C,2.48955,1.42946,1.18746,1.6778,82.42,-0.2442,0.0821,0.3263,1169.4455,0.181121,-387.050005,-387.04104,-387.040096,-387.083335,34.542,-2013.032556766,-2026.071566277,-2037.926466305,-1871.321571787
gdb_17567,CC12CC(C1)C1CN21,3.27816,2.44857,1.93705,1.3165,74.48,-0.2266,0.0948,0.3214,789.6794,0.167706,-327.87719,-327.870695,-327.869751,-327.907204,27.535,-1796.509321298,-1809.3205450421,-1819.990080569,-1668.478032519
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_22977,CCC(=NO)C1COC1,2.63192,1.09467,0.86639,1.9695,77.86,-0.243,0.0039,0.2469,1377.2481,0.169648,-440.221714,-440.211948,-440.211004,-440.257428,34.846,-1835.5014755401,-1847.14804258,-1858.409946603,-1701.407822312
gdb_51952,C1CC1C(=O)NCC=O,5.56115,0.6674,0.65418,3.7484,76.45,-0.2503,-0.0312,0.2191,1714.7269,0.146085,-439.113883,-439.104364,-439.10342,-439.149998,33.223,-1768.179172475,-1778.20362875,-1788.279540763,-1647.708112128
gdb_47470,O=C1NCCC1CC#C,3.03117,1.21712,0.95935,4.0543,77.67,-0.2352,0.0307,0.266,1233.3302,0.148118,-401.961779,-401.95294,-401.951996,-401.995888,32.592,-1809.408396302,-1819.860186206,-1829.936098219,-1687.934576573
gdb_58925,CC(O)C12CN3C1CC23,2.88733,1.51853,1.19375,1.7706,78.49,-0.2234,0.0634,0.2868,1093.2368,0.170604,-403.046382,-403.03807,-403.037126,-403.079277,32.592,-1862.154920315,-1874.71451295,-1885.976416973,-1726.548342888
gdb_56642,CC1(CC1O)C(O)C#C,2.93018,1.07124,0.98971,1.8121,77.31,-0.2553,0.0317,0.287,1274.8517,0.15531,-422.965464,-422.955149,-422.954205,-423.000393,38.183,-1823.6490855481,-1834.063224912,-1844.7321329301,-1696.05642556
gdb_99102,CC1(CC1)OC(=O)CO,3.73895,0.914,0.87755,2.9122,72.4,-0.2685,0.004,0.2725,1404.1103,0.156374,-460.181555,-460.171805,-460.170861,-460.216615,35.359,-1822.5722801041,-1833.340334544,-1844.0092425621,-1694.805800123
gdb_38818,C1C=CC2C3OC3CN12,3.14607,1.81172,1.4773,0.8794,75.52,-0.2038,0.0219,0.2258,925.1991,0.150426,-401.931975,-401.925274,-401.92433,-401.963089,27.164,-1790.7061180661,-1802.4995222121,-1812.575434225,-1667.3529088821
gdb_1621,CC(O)C(C)C#N,3.05932,2.30622,1.77809,3.0848,60.54,-0.2839,0.028,0.3119,790.0257,0.135329,-325.80068,-325.792432,-325.791488,-325.832828,29.453,-1516.013425807,-1525.057713024,-1533.948888045,-1411.563297739
gdb_1627,CC(C)N(C)C=O,4.36429,1.60886,1.59531,3.9248,65.66,-0.2388,0.0343,0.2731,890.2583,0.158641,-327.010026,-327.001322,-327.000378,-327.043349,30.429,-1647.037305007,-1657.572553608,-1667.649720639,-1529.953538242
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_86112,CC1CC(C)=CC2OC12,2.46851,1.50515,1.04051,1.8837,84.56,-0.2291,0.008,0.2371,1218.1508,0.182772,-387.10056,-387.091874,-387.09093,-387.133521,33.844,-2044.756274261,-2057.9703587831,-2069.825258811,-1902.813738461
gdb_124198,CC#CCn1cncn1,5.24267,0.81498,0.71158,4.0158,78.2,-0.2603,0.0112,0.2716,1541.8541,0.125268,-396.926238,-396.917409,-396.916465,-396.9633,29.601,-1626.573609008,-1635.2539410051,-1644.143861008,-1519.963594962
gdb_115306,CC1OCC(CO)C1=O,2.76251,1.27454,0.98694,2.1187,71.08,-0.254,-0.0399,0.2141,1225.883,0.158774,-460.184456,-460.175468,-460.174524,-460.218507,33.146,-1824.3926837131,-1835.6389000111,-1846.307808029,-1695.993047151
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_80317,NC1C2NC(=NC12)C#C,3.7628,1.20349,1.16155,2.7539,78.86,-0.2199,-0.0281,0.1918,1097.9977,0.125221,-396.877195,-396.869114,-396.86817,-396.909584,31.247,-1595.798685121,-1604.94839385,-1613.838313853,-1486.256321518
gdb_51714,C1CN(CC1=O)CC=O,3.22212,0.96402,0.82671,3.4804,72.64,-0.2268,-0.0379,0.1889,1377.4121,0.146206,-439.100793,-439.091996,-439.091052,-439.135736,31.544,-1759.9650796651,-1770.442597438,-1780.518509451,-1638.75857877
gdb_72508,OC12CNC(C=C1)C2=O,2.34031,1.92085,1.72819,1.268,68.54,-0.2231,-0.0147,0.2083,883.5371,0.125701,-437.882097,-437.874824,-437.873879,-437.913383,28.994,-1623.073991315,-1632.730727316,-1641.62001981,-1512.943651779
gdb_112586,CCC1CC(O)(C1)C#C,3.14577,0.91928,0.8388,1.1424,85.32,-0.2542,0.0332,0.2875,1483.7963,0.179809,-387.050601,-387.04054,-387.039596,-387.085549,37.897,-2013.40655213,-2025.7578117771,-2037.612711805,-1872.7108767131
gdb_73133,CC12OCC1CN1CC21,2.50795,1.78106,1.53918,1.343,76.82,-0.2278,0.0667,0.2945,982.4107,0.172358,-403.113134,-403.105474,-403.10453,-403.144974,30.804,-1904.0424010831,-1917.011129586,-1928.273033609,-1767.773801661
gdb_85676,CC1OC(C#C)C1(C)C,2.23143,1.34401,1.14194,1.8779,84.79,-0.2475,0.0245,0.272,1222.7546,0.178995,-387.049808,-387.039666,-387.038722,-387.084544,38.135,-2012.908937493,-2025.209368911,-2037.064268939,-1872.080230168
gdb_8887,CCC(O)C(=O)OC,3.72209,1.24472,1.00073,2.6819,65.36,-0.2658,0.0037,0.2694,1199.0025,0.151515,-422.114698,-422.10512,-422.104176,-422.149509,33.056,-1684.466961839,-1694.453767574,-1704.530307096,-1565.671350522
gdb_111221,OCC1C2CC1C2CO,2.75898,1.00976,0.86038,2.6608,79.54,-0.256,0.0707,0.3267,1412.7655,0.182821,-424.151575,-424.142413,-424.141469,-424.186142,34.434,-1940.0927931331,-1953.0075558621,-1964.86245589,-1798.9020131151
gdb_113877,CCC1OC1CC#CC,5.42905,0.5731,0.56268,1.5509,89.21,-0.2431,0.0587,0.3018,2080.564,0.179457,-387.053837,-387.042886,-387.041942,-387.092766,37.451,-2015.437171254,-2027.229947891,-2039.084847919,-1877.239609166
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_96598,OC1CCCCCOC1,2.13259,1.4201,0.97965,0.9924,81.18,-0.2393,0.0771,0.3164,1284.1505,0.207669,-425.419468,-425.410441,-425.409497,-425.452874,35.489,-2107.8554417561,-2122.632023688,-2135.672915726,-1952.565162017
gdb_30385,CN=C1C=C(C)OC=N1,4.00271,1.12188,0.88587,3.1221,84.41,-0.2212,-0.0235,0.1977,1303.0515,0.135952,-418.043533,-418.034954,-418.03401,-418.077036,31.068,-1712.1055957441,-1721.8313577351,-1731.314273743,-1596.6288795281
gdb_70487,OC12CC1CC2CC=O,3.38963,0.96398,0.86807,2.5067,76.52,-0.2431,-0.0205,0.2226,1358.8445,0.157288,-423.000164,-422.991088,-422.990144,-423.03488,33.409,-1845.4236478481,-1856.615270863,-1867.284178881,-1717.697328443
gdb_26163,CC(O)C1=C(O)NC=C1,2.62194,1.46447,0.97097,1.2597,74.53,-0.1778,0.0587,0.2365,1189.5773,0.148337,-439.123444,-439.114788,-439.113844,-439.156584,33.583,-1774.1787860241,-1784.744782566,-1794.820694579,-1651.840886402
gdb_113347,OCC1NC1(CO)C#N,2.5151,1.05338,0.84543,3.2914,70.25,-0.275,0.0067,0.2818,1357.0558,0.135307,-455.113219,-455.10363,-455.102686,-455.148467,33.914,-1619.1583351551,-1628.2496855471,-1637.732601555,-1504.520598472
gdb_10928,CC12CC(C#C)C1N2,5.61948,1.37221,1.26836,1.384,74.8,-0.2494,0.0441,0.2935,994.0996,0.141507,-326.657226,-326.649433,-326.648489,-326.689024,29.869,-1658.822551536,-1669.0421631101,-1678.525706627,-1545.2817005851
gdb_131121,OC(C#N)C1=NON=N1,3.36644,1.20476,1.0197,2.1822,56.18,-0.3375,-0.0989,0.2386,1087.7774,0.064708,-484.796442,-484.788811,-484.787867,-484.829954,26.06,-1123.854813802,-1128.842255334,-1134.767195312,-1047.624392973
gdb_10536,CCCC1(CC1)C#N,2.93362,1.3684,1.05751,4.0521,76.21,-0.2828,0.0373,0.3201,1179.1512,0.165062,-327.94124,-327.932412,-327.931467,-327.974852,32.145,-1836.701272748,-1848.0485179951,-1858.717426013,-1710.9277613511
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_2757,CN1CCC1C#N,4.41178,2.17635,1.58041,4.3813,62.45,-0.2393,0.0143,0.2536,780.6982,0.125589,-304.686259,-304.679244,-304.678299,-304.717258,25.092,-1432.284899937,-1441.214353007,-1449.511904514,-1333.747161667
gdb_86807,CC1CC(C1)NC(N)=O,4.36464,0.75864,0.72292,3.5317,80.94,-0.2381,0.0599,0.298,1642.8351,0.182975,-420.445003,-420.435225,-420.434281,-420.480525,36.387,-1963.346394146,-1975.8739838221,-1987.72888385,-1822.3946950571
gdb_101334,CCC(O)C1OC1CC,3.07302,0.7751,0.74994,1.0204,83.02,-0.2561,0.0675,0.3236,1707.7382,0.202921,-425.413273,-425.402257,-425.401313,-425.450329,39.391,-2103.9680235011,-2117.496490032,-2130.53738207,-1950.968151612
gdb_64481,CC1(CCOCOC1)C,2.40754,1.46296,1.19354,2.1264,80.95,-0.2526,0.0697,0.3223,1171.3694,0.206477,-425.431101,-425.421914,-425.42097,-425.464303,36.011,-2115.1552539531,-2129.8314344451,-2142.8723264831,-1959.736962378
gdb_32289,CCc1cncoc1=O,2.90915,1.44232,1.03732,2.0593,73.95,-0.2572,-0.0647,0.1925,1132.9285,0.125132,-437.953771,-437.9458,-437.944856,-437.986676,29.232,-1668.0500713811,-1677.2688061001,-1686.1587261031,-1558.935668916
gdb_17434,CC1C2C3N2CC13C,2.64884,2.57278,1.82103,1.9533,74.04,-0.2309,0.0806,0.3116,835.0913,0.165715,-327.867142,-327.859731,-327.858787,-327.898234,29.323,-1790.204110866,-1802.4405363661,-1813.110071893,-1662.8492767891
gdb_50879,N=C(CCC#N)OC=O,5.68142,0.61461,0.56423,3.2225,68.98,-0.3048,-0.0437,0.2611,1805.5818,0.110683,-453.985887,-453.976575,-453.975631,-454.021612,31.279,-1539.598979081,-1547.0870439781,-1555.383967976,-1438.631525963
gdb_130151,C(CO)c1[nH]nc(n1)N,4.72118,0.80297,0.71952,2.0004,71.4,-0.2109,0.0202,0.2311,1530.4877,0.138018,-451.352759,-451.343793,-451.342848,-451.387497,32.359,-1608.596731176,-1618.078392166,-1627.560680665,-1493.278774737
gdb_131513,OC1CCC2=C1N=NN2,3.02032,1.59883,1.14444,5.2267,70.16,-0.2508,-0.0072,0.2436,1030.9391,0.127358,-434.063411,-434.056052,-434.055107,-434.095493,27.917,-1575.975048302,-1585.5771910201,-1594.466483514,-1465.984015764
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_7950,OC1CC(=O)OC1=N,3.79782,1.84253,1.28594,1.2309,55.61,-0.2834,-0.0238,0.2596,870.4027,0.095792,-435.787686,-435.780758,-435.779814,-435.819162,25.454,-1331.3450572151,-1338.551370571,-1345.662930068,-1243.5760008941
gdb_3078,OCCCC1CO1,9.78597,0.98531,0.94741,2.7663,61.17,-0.2636,0.0781,0.3417,1200.1671,0.147127,-346.824942,-346.816785,-346.815841,-346.858128,28.091,-1543.1663677461,-1553.156311026,-1562.640482052,-1432.734196381
gdb_92081,CC1CC2CC2CC1O,2.49121,1.46067,1.20018,1.6821,84.06,-0.2562,0.0628,0.319,1167.1766,0.207434,-388.29491,-388.285961,-388.285016,-388.327958,35.597,-2166.3700284971,-2181.1961836401,-2194.236448169,-2011.1111242081
gdb_103456,CC1(CO)C2CCC12C,2.42623,1.3373,1.1123,1.4861,86.4,-0.2403,0.0747,0.315,1238.1404,0.204512,-388.261535,-388.251557,-388.250612,-388.295719,38.067,-2145.426915622,-2159.607364004,-2172.647628533,-1990.880861557
gdb_42805,O=C1C2CC(C#C)C1N2,2.78465,1.50044,1.23438,1.8474,74.59,-0.2439,-0.008,0.236,1032.1977,0.125201,-400.697593,-400.690125,-400.689181,-400.729638,29.167,-1643.9719235421,-1653.5069227971,-1662.3968428,-1534.5738870091
gdb_5607,Cn1cncc1CO,3.35871,1.83637,1.20521,5.2977,66.95,-0.2105,0.0368,0.2473,964.2542,0.13133,-379.946094,-379.9379,-379.936956,-379.979736,28.33,-1554.809797241,-1563.887969944,-1572.778517456,-1448.547423181
gdb_50268,O=CC1CC2CC12C#N,2.80789,1.30562,1.09959,2.6742,74.75,-0.2595,-0.0425,0.217,1113.9884,0.124009,-400.744404,-400.736303,-400.735359,-400.777654,29.622,-1673.346247341,-1682.4840333991,-1691.373953402,-1564.7043591531
gdb_108289,COC12COC1C(=O)C2,2.98242,1.35483,1.08658,4.1223,68.91,-0.238,-0.0379,0.2,1122.9299,0.133743,-458.921381,-458.912921,-458.911977,-458.954832,30.903,-1659.6533734521,-1669.453809014,-1678.936725022,-1544.2481932621
gdb_132301,c1c(cc(=O)oc1N)F,2.06191,1.75382,0.94809,5.2431,67.23,-0.2147,-0.0332,0.1815,1107.3191,0.088603,-497.918482,-497.910961,-497.910017,-497.950426,28.808,-1413.012843529,-1419.8476715571,-1426.958603545,-1323.183047652
gdb_131320,C1Cc2nc(nn2C1)O,4.74904,1.27503,1.02758,3.8475,70.57,-0.2223,0.0218,0.2441,1112.6867,0.128606,-434.111499,-434.104467,-434.103522,-434.143078,26.9,-1606.150701094,-1615.958039255,-1624.847331749,-1495.844031529
gdb_60236,CC(C)OC1CCC1=O,2.91417,0.99195,0.88152,2.0991,80.39,-0.2245,-0.0235,0.201,1440.6103,0.179551,-424.232985,-424.222946,-424.222002,-424.268977,36.345,-1991.1783008231,-2003.542738159,-2015.397638187,-1850.88172113
gdb_42666,O=C1C2C3COC1CN23,2.62134,1.96284,1.73376,2.6344,67.75,-0.2326,-0.0304,0.2022,855.8158,0.127182,-437.878223,-437.871776,-437.870832,-437.90899,25.822,-1620.6430214491,-1630.8180798841,-1639.707999887,-1510.1870047421
gdb_65395,CC1(NC1C=O)C1CC1,3.42445,0.91685,0.90075,3.4556,81.68,-0.2407,-0.0252,0.2155,1394.8146,0.16958,-403.119761,-403.110473,-403.109529,-403.154241,34.646,-1908.200903226,-1920.1480470771,-1931.4099511,-1773.588927564
gdb_25762,c1coc(c1C(=O)N)N,2.87748,1.51807,0.99546,2.0515,71.1,-0.1932,0.0058,0.199,1106.876,0.113982,-454.01748,-454.009411,-454.008467,-454.049902,31.031,-1559.423870918,-1567.691929502,-1575.9888535,-1456.383755573
gdb_87671,OC1CC11OC(=N)C=C1,3.30104,1.33251,1.09254,4.0604,76.74,-0.2335,-0.0413,0.1922,1102.8173,0.124231,-437.882277,-437.874554,-437.87361,-437.914452,30.049,-1623.1869429351,-1632.561299886,-1641.451219889,-1513.6144589
gdb_11053,CC12COC(C1)C=C2,3.45133,2.28255,1.95672,1.5777,71.01,-0.2364,0.0102,0.2466,779.7841,0.155743,-347.806215,-347.799664,-347.79872,-347.836298,27.186,-1764.242808518,-1776.130339014,-1786.206878536,-1642.992381993
gdb_117177,CCOC(=O)C(C)NC,3.80828,0.80392,0.75484,1.7356,80.05,-0.2148,0.0169,0.2317,1644.524,0.191951,-441.51494,-441.503842,-441.502898,-441.55217,38.817,-2019.1608096601,-2031.7486402001,-2044.196536233,-1872.647498304
gdb_131182,OC1=C(OC=N)ON=N1,3.62883,1.14773,0.87352,0.8327,63.5,-0.2366,-0.0509,0.1857,1202.8651,0.075601,-505.894994,-505.886902,-505.885957,-505.929179,27.799,-1197.6253993511,-1203.212111978,-1209.729420452,-1115.1838944401
gdb_78437,CC1C2C1C1CC2C1=O,3.12115,1.43238,1.24679,3.0074,79.22,-0.2315,-0.0019,0.2296,1079.6643,0.160385,-385.872328,-385.864854,-385.86391,-385.903954,30.268,-1901.881260087,-1914.0787800291,-1924.747688047,-1772.4719615441
gdb_120883,COCC1CC2(C)OC12,4.89314,0.80516,0.76607,1.0236,80.22,-0.2445,0.0923,0.3369,1577.2334,0.180378,-424.183211,-424.173585,-424.172641,-424.218085,35.096,-1959.944667857,-1972.5682664101,-1984.423166438,-1818.9465331021
gdb_55733,NC(=O)CC1(CN1)C=O,2.22917,1.52773,1.04534,2.0749,69.38,-0.2496,-0.0405,0.2091,1141.5414,0.135598,-455.165428,-455.156487,-455.155543,-455.199541,32.719,-1651.9199525361,-1661.41792876,-1670.900844768,-1536.5699931381
gdb_12750,CC12NC1CC2C#N,3.23802,1.82378,1.48626,5.5894,69.36,-0.2439,0.0308,0.2747,892.9311,0.131136,-342.760002,-342.752557,-342.751613,-342.791616,27.938,-1574.711245176,-1584.2600496291,-1593.150597141,-1467.432306536
gdb_100741,COC(C)C(O)C(N)=O,2.47962,1.16924,0.96903,4.1256,71.9,-0.2559,0.0231,0.279,1299.6027,0.168862,-477.453353,-477.442945,-477.442001,-477.488868,37.781,-1844.1811800281,-1855.4242587811,-1866.6861628041,-1709.7066288371
gdb_13712,CC1OC1CCCO,5.80781,0.75955,0.72313,2.854,72.45,-0.2579,0.0785,0.3364,1588.7178,0.175072,-386.11956,-386.109929,-386.108985,-386.154798,33.734,-1823.851143446,-1835.582424201,-1846.844955733,-1692.208540372
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_3370,CN1C2COCC12,4.14135,2.75608,2.68383,0.6726,60.18,-0.2211,0.0921,0.3133,624.0958,0.13835,-325.743746,-325.737463,-325.736519,-325.773566,23.779,-1480.286828401,-1490.564170803,-1499.455345824,-1374.375859381
gdb_3317,CCC1CC2CC12,5.83126,1.78524,1.61462,0.2476,70.65,-0.249,0.0901,0.3391,851.187,0.172426,-273.75898,-273.751839,-273.750894,-273.789971,27.427,-1774.7837047,-1787.1895576301,-1797.859093157,-1650.115236652
gdb_39495,C1C2CCCOCCC12,2.11123,1.78467,1.24603,1.1624,84.6,-0.2448,0.0777,0.3225,1124.3529,0.209175,-388.273426,-388.265178,-388.264234,-388.306,33.257,-2152.888625141,-2168.1546640931,-2181.195556131,-1997.332281586
gdb_73108,CC12CCC1OC(=O)C2,2.81763,1.48227,1.21607,4.4088,74.53,-0.2625,0.0165,0.279,1082.709,0.159942,-423.074284,-423.066297,-423.065352,-423.106932,31.041,-1891.934614928,-1903.8095952441,-1914.4778757531,-1762.910606911
gdb_60426,CC(C)C[NH2+]CC([O-])=O,3.37222,0.72186,0.67751,5.3741,79.28,-0.2475,0.0215,0.269,1749.2149,0.193204,-441.523465,-441.513011,-441.512067,-441.560049,37.665,-2024.5103238851,-2037.5022702211,-2049.950166254,-1877.591641715
gdb_94920,OC1COC2C(C#C)C12,2.14473,1.8069,1.43891,1.1095,73.12,-0.2361,0.0318,0.2679,982.0505,0.135816,-421.77063,-421.762609,-421.761665,-421.803043,31.214,-1701.731616956,-1711.808156478,-1721.291072486,-1585.931106096
gdb_76438,CC1(OC=N)C(O)C1O,3.10148,0.99102,0.94441,4.3351,70.7,-0.2452,0.0194,0.2646,1312.1997,0.144271,-476.185206,-476.175229,-476.174285,-476.220189,35.883,-1676.259144119,-1685.9955737631,-1696.0714857761,-1554.8217199121
gdb_105180,COC1(CC1C)C#CC,2.38395,1.01126,0.81927,1.2018,90.14,-0.2258,0.0469,0.2727,1535.786,0.178864,-387.047497,-387.036473,-387.035529,-387.085037,38.52,-2011.4587641941,-2023.2057326741,-2035.060632702,-1872.389592105
gdb_103341,CCC1(O)C2OC1C2C,2.84563,1.33658,1.08262,1.729,79.28,-0.2352,0.0592,0.2944,1212.586,0.180176,-424.155605,-424.146152,-424.145208,-424.189481,36.144,-1942.621654403,-1955.353812013,-1967.2087120411,-1800.997265666
gdb_92095,CC1CC2OC2CC=C1,2.69685,1.41858,1.02531,1.8384,83.27,-0.2424,0.0155,0.258,1210.0635,0.183998,-387.084149,-387.075911,-387.074967,-387.11675,32.749,-2034.4582240621,-2047.9534326161,-2059.808332644,-1892.2897850221
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_38523,C1C2OC3CCC=C1C23,2.91722,1.98067,1.43506,1.222,80.51,-0.2327,0.0095,0.2423,941.148,0.162055,-385.854089,-385.847435,-385.846491,-385.884749,28.108,-1890.436123436,-1903.148200758,-1913.817108776,-1760.420651199
gdb_40636,C1NC1C1C2C=CCN12,3.4375,1.21628,1.18119,2.8826,80.56,-0.2136,0.0097,0.2232,1136.8114,0.161425,-382.012243,-382.00466,-382.003715,-382.044935,29.703,-1828.804071983,-1840.9325659351,-1851.600846444,-1699.703507868
gdb_33705,C#CC12C=CC3CC1C23,3.78741,1.49405,1.25146,1.0429,83.91,-0.2207,0.0087,0.2294,1011.2127,0.136673,-347.490891,-347.483877,-347.482933,-347.521895,29.317,-1799.544582331,-1810.2542784341,-1819.737194442,-1683.371958634
gdb_20489,c1c2c(on1)COC2,5.09608,2.01256,1.46946,1.8886,59.39,-0.2473,-0.0179,0.2295,782.0789,0.09785,-398.573299,-398.567364,-398.56642,-398.603686,21.771,-1333.4911379951,-1341.3211952971,-1348.432754794,-1245.294748045
gdb_117449,CCCC(=O)CNC=O,5.58441,0.57282,0.52622,3.0645,78.18,-0.2504,-0.0295,0.2209,2076.2613,0.168335,-440.340297,-440.329566,-440.328622,-440.379062,36.216,-1909.9133752871,-1920.954396142,-1932.216300165,-1777.734252018
gdb_115534,CCC1COC1(C)C#C,2.5244,1.07714,1.02395,1.9927,84.83,-0.2489,0.0284,0.2773,1342.895,0.179525,-387.044912,-387.034708,-387.033764,-387.080411,37.499,-2009.8366534291,-2022.0981792891,-2033.953079317,-1869.4867354711
gdb_17320,CN1C2C3CC3C12C,2.72984,2.39393,1.70429,0.7967,75.52,-0.2059,0.0736,0.2795,866.2995,0.164446,-327.831191,-327.823378,-327.822434,-327.86266,30.684,-1767.644534807,-1779.628701689,-1790.298237216,-1640.526271623
gdb_23431,ON=C1CC2C1N2C=O,4.73271,0.91219,0.81256,3.5491,73.5,-0.2499,-0.0073,0.2426,1344.2736,0.110999,-453.863743,-453.855621,-453.854677,-453.896859,29.749,-1462.952519785,-1471.187320392,-1479.48424439,-1360.347895686
gdb_97682,CCC#CC1(CC1)CO,2.51472,0.84124,0.7158,1.7942,89.72,-0.2358,0.0478,0.2836,1700.4706,0.180787,-387.053696,-387.04318,-387.042235,-387.090589,37.68,-2015.3486924851,-2027.4144355371,-2039.268708056,-1875.8735220731
gdb_11202,O=CC1CC(=O)C=C1,5.03976,1.37319,1.20282,2.6835,64.65,-0.2496,-0.0553,0.1943,960.4716,0.106588,-382.581994,-382.574811,-382.573867,-382.614383,25.508,-1487.5515000941,-1495.4876064171,-1503.192161919,-1394.234009195
gdb_38318,C1C2OC1C1CCCC21,3.36474,1.53702,1.35212,1.7479,79.84,-0.2374,0.0827,0.3201,1025.3172,0.18716,-387.084407,-387.077712,-387.076768,-387.115231,28.718,-2034.620121384,-2049.083576325,-2060.938476353,-1891.336598851
gdb_124044,c1c2c(n[nH]1)C=CCO2,3.73891,1.64674,1.16201,1.0591,75.31,-0.1997,-0.0149,0.1847,986.1475,0.116421,-416.827022,-416.8204,-416.819456,-416.857989,26.162,-1576.585614559,-1585.762306175,-1594.059230173,-1472.888497291
gdb_16263,O=C1CC2OC12C#C,3.47931,1.98297,1.42466,2.7578,63.18,-0.2513,-0.039,0.2123,833.3833,0.081308,-381.27428,-381.267352,-381.266408,-381.305451,25.738,-1294.800815582,-1301.1198312121,-1307.638394704,-1214.089980493
gdb_2582,C1C(O1)(CO)CO,3.28737,2.63413,1.8067,2.8417,52.88,-0.2554,0.0582,0.3136,726.7973,0.124372,-382.755486,-382.74811,-382.747166,-382.786944,26.749,-1363.2488697931,-1371.951164605,-1380.249343621,-1264.847300976
gdb_9533,COC1(C)COC1=N,2.8086,1.91337,1.60992,1.631,65.48,-0.2524,0.0196,0.272,893.2545,0.140682,-400.986161,-400.97769,-400.976746,-401.018989,30.446,-1591.880518925,-1601.673424379,-1611.156967896,-1478.4739549
gdb_3698,Cc1nc([nH]n1)O,7.3446,2.16655,1.69055,1.6812,51.28,-0.2365,0.0333,0.2697,694.5726,0.091918,-356.733974,-356.727706,-356.726762,-356.763948,22.679,-1177.289087679,-1184.020376722,-1190.539567723,-1097.6004647511
gdb_53768,C(C#CC(=O)N)OC=O,4.00593,0.62037,0.54686,6.6424,70.16,-0.2695,-0.0397,0.2298,1874.5918,0.098214,-473.834203,-473.824254,-473.82331,-473.872436,32.29,-1456.6868424201,-1462.8866313401,-1470.590559333,-1364.030746007
gdb_13228,C#CCN=C1CCO1,6.25488,1.02621,0.99728,2.821,70.49,-0.248,0.02,0.2681,1184.7978,0.117692,-362.615068,-362.607097,-362.606153,-362.648918,28.158,-1496.034794265,-1504.3649762401,-1512.662527747,-1396.896529882
gdb_107556,CC1=CCN2CC12CO,2.45052,1.5861,1.12229,1.6426,80.57,-0.2181,0.0195,0.2376,1137.1349,0.170854,-403.129997,-403.121125,-403.120181,-403.163299,33.868,-1914.62408535,-1926.8322729451,-1938.094176968,-1779.272904086
gdb_70053,CC12CN1C=C(C2)C=O,3.76964,1.12262,0.96688,2.8937,82.09,-0.2362,-0.0534,0.1828,1235.1883,0.147446,-401.953006,-401.944831,-401.943887,-401.985685,31.157,-1803.9032598451,-1814.7717157251,-1824.847627738,-1681.532102246
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_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_101138,OCC(O)C12CN1CC2,2.24906,1.47523,1.17565,3.3444,74.14,-0.2407,0.0498,0.2905,1140.7801,0.171035,-440.227648,-440.218772,-440.217827,-440.261392,33.867,-1839.2251139461,-1851.430163996,-1862.69144051,-1703.8952679881
gdb_101047,CC(CO)C1(CN1)C#C,1.87192,1.39045,1.2017,1.9121,81.16,-0.2393,0.0454,0.2847,1204.7676,0.168244,-403.082282,-403.071957,-403.071012,-403.117482,37.831,-1884.6824934151,-1895.978910433,-1907.240186947,-1750.522324233
gdb_36645,N#CCCN1C2CC1C2,5.69201,0.75123,0.73255,4.5384,81.79,-0.2332,0.0389,0.2722,1551.863,0.160129,-382.005496,-381.997285,-381.996341,-382.039276,30.898,-1824.57026876,-1836.30468706,-1846.973595078,-1696.152434437
gdb_105942,CCC12C3C4CC(C14)N23,4.16648,1.33007,1.25605,1.676,81.73,-0.2208,0.0819,0.3026,1091.4315,0.172254,-365.934638,-365.927189,-365.926245,-365.966598,29.98,-1928.7104073821,-1941.8121677931,-1953.074071816,-1792.7731327121
gdb_87387,CN1CC11C(O)CC1=O,2.22205,1.62938,1.1341,4.39,74.97,-0.2285,-0.0275,0.201,1116.0778,0.145264,-439.048993,-439.039961,-439.039017,-439.082789,33.489,-1727.460113465,-1737.790166623,-1747.866078636,-1605.533859747
gdb_78376,CC1C2C1C1C(O)CC21,2.74263,1.44325,1.21364,1.2659,81.88,-0.2272,0.0682,0.2955,1131.8324,0.182993,-387.032746,-387.024498,-387.023554,-387.065016,33.281,-2002.202378935,-2015.6913123991,-2027.546212427,-1859.8262344161
gdb_93332,OC1COC(=O)C1C#C,2.33828,1.6806,1.12173,5.212,67.04,-0.26,0.0087,0.2688,1057.6741,0.111256,-457.760159,-457.751792,-457.750848,-457.793281,30.783,-1558.8277373681,-1566.909425779,-1575.206349777,-1456.587068489
gdb_124943,Cc1c(onc1CO)C,2.91458,1.24642,0.93356,2.3809,75.41,-0.2424,-0.0053,0.2371,1263.1971,0.14636,-439.093415,-439.083879,-439.082934,-439.128239,33.658,-1755.3353182631,-1765.3491068851,-1775.4243913891,-1634.0541437971
gdb_3039,C1CC1OCC#N,5.39682,1.82938,1.46949,3.1261,57.57,-0.2705,0.0117,0.2822,808.4726,0.112811,-324.556404,-324.549316,-324.548372,-324.58816,24.866,-1363.070657237,-1371.065749406,-1378.770932417,-1271.745507413
gdb_95251,OC1CCC2CN2CC1,2.67839,1.43663,1.15158,0.9802,81.82,-0.2182,0.0676,0.2858,1151.2557,0.196733,-404.331219,-404.322983,-404.322039,-404.363459,33.503,-2040.550081434,-2054.9344702411,-2067.382366274,-1891.16152384
gdb_124408,CC(C#C)N1C=NN=C1,3.35819,1.18281,1.01068,6.0158,74.82,-0.2499,0.0134,0.2633,1179.7299,0.12426,-396.903934,-396.895539,-396.894595,-396.937914,30.44,-1612.577648272,-1621.530319175,-1630.420239178,-1504.033651488
gdb_46144,O=C1CCC(CN1)C#N,4.53819,0.98116,0.83505,0.7142,73.46,-0.2543,0.0099,0.2641,1303.8065,0.138614,-418.072361,-418.064216,-418.063272,-418.105482,30.173,-1730.1954251961,-1740.193526093,-1749.676442101,-1614.479000542
gdb_103884,CCC1(O)CC1CC#C,3.67531,0.79905,0.74002,1.6725,85.38,-0.2522,0.0553,0.3075,1606.4687,0.179119,-387.044284,-387.033812,-387.032868,-387.079978,38.852,-2009.4425777771,-2021.535931225,-2033.390831253,-1869.215024074
gdb_26675,Cc1c(c(c(o1)N)O)N,2.24874,1.62669,0.95472,1.3123,74.29,-0.1638,0.0499,0.2138,1197.2429,0.135118,-455.16271,-455.15284,-455.151896,-455.197168,35.567,-1650.2143830741,-1659.129403437,-1668.612319445,-1535.080914281
gdb_9410,CN(CCOC)C=O,3.21035,1.18308,1.01421,4.5709,70.25,-0.2367,0.0363,0.2731,1230.036,0.16373,-402.209971,-402.200249,-402.199305,-402.245678,32.736,-1731.980688301,-1742.765685484,-1753.435221011,-1607.0097609151
gdb_2604,C1CC1(CO)C=O,3.50837,2.55708,1.76821,3.1603,58.28,-0.2577,-0.029,0.2286,733.868,0.124281,-345.651111,-345.643927,-345.642983,-345.682205,26.217,-1434.4284706811,-1443.2518747301,-1451.550053746,-1336.05451226
gdb_33993,C#CC12CC1CN=CO2,3.38088,1.39822,1.18514,1.8819,76.12,-0.2429,0.02,0.2628,1051.2194,0.124453,-400.706355,-400.698671,-400.697727,-400.738566,29.683,-1649.4701574,-1658.8696147111,-1667.759534714,-1540.1762873611
gdb_90776,OC1CC2C1OCC2O,3.17867,1.3934,1.20039,2.5154,70.06,-0.2392,0.0596,0.2988,1070.8187,0.160258,-460.143971,-460.13589,-460.134946,-460.176504,31.714,-1798.9879818481,-1810.803348809,-1821.472256827,-1669.6357866241
gdb_119339,CCCC12C3CC1OC23,3.89338,0.95913,0.91599,1.8936,82.29,-0.2248,0.084,0.3087,1399.993,0.182547,-387.028257,-387.019753,-387.018809,-387.061983,32.562,-1999.3854910341,-2012.7137821941,-2024.568682222,-1857.9229996191
gdb_81702,CC1C2CC1COCC2,2.60275,1.5013,1.26109,1.2002,84.7,-0.2466,0.0828,0.3294,1132.8767,0.208673,-388.288837,-388.280786,-388.279841,-388.320748,33.111,-2162.5591663401,-2177.9488245651,-2190.989089094,-2006.5867843181
gdb_1914,CC1CC2(C)CC12,5.56538,2.00293,1.76351,0.3049,71.49,-0.2416,0.0919,0.3336,806.6267,0.171642,-273.765901,-273.758554,-273.75761,-273.7966,28.533,-1779.126694489,-1791.403280565,-1802.073443601,-1654.274993813
gdb_3038,C1CC1NCC#N,10.31662,1.15692,1.11966,4.2414,62.18,-0.2382,0.024,0.2622,1026.7322,0.125443,-304.679494,-304.672165,-304.671221,-304.711474,25.874,-1428.039801552,-1436.772216796,-1445.070395812,-1330.117649611
gdb_111129,OCC1C2CC1C1NC21,3.33963,1.27348,1.1706,1.8182,78.24,-0.2226,0.0797,0.3023,1128.3727,0.173518,-403.07921,-403.071651,-403.070707,-403.111316,30.697,-1882.7547857671,-1895.786892679,-1907.048796702,-1746.6531037391
gdb_13719,CCCOC1CC1O,4.81629,0.95159,0.86994,1.7726,72.31,-0.2273,0.0752,0.3024,1390.3122,0.175154,-386.111635,-386.102346,-386.101402,-386.146251,33.533,-1818.878134621,-1830.824023454,-1842.086554986,-1686.845220949
gdb_2246,OC12CC1COC2,4.69019,2.68669,2.19263,1.3819,56.33,-0.2514,0.0725,0.3239,637.6785,0.126063,-345.637174,-345.631008,-345.630064,-345.666737,24.068,-1425.6828777481,-1435.1450859591,-1443.443264975,-1326.3482030481
gdb_14625,N=COCCOC=O,2.69356,1.48509,1.02536,4.1348,60.59,-0.2703,0.0001,0.2704,1097.7905,0.117094,-436.946384,-436.937732,-436.936788,-436.98157,28.444,-1430.5868605831,-1438.488453911,-1446.786005418,-1331.77490088
gdb_104474,COC1(C=O)C(C)C1C,2.16081,1.31768,1.15234,2.9603,81.34,-0.2354,-0.0179,0.2175,1229.9148,0.179127,-424.2186,-424.208074,-424.20713,-424.253741,37.7,-1982.151583858,-1994.2104243111,-2006.065324339,-1841.320994006
gdb_82067,CC(=O)C1C2NC2C1O,2.59686,1.53544,1.17976,3.1332,71.45,-0.2324,-0.0068,0.2256,1081.2182,0.146847,-439.053374,-439.044862,-439.043917,-439.086757,32.138,-1730.2092303941,-1740.8655882321,-1750.940872736,-1608.023815459
gdb_44451,O=C1OC2C3OC1OC23,3.2774,1.91583,1.68651,4.2675,56.1,-0.2501,-0.0075,0.2426,797.9164,0.091269,-493.699866,-493.694115,-493.69317,-493.729998,23.103,-1384.6601043821,-1392.60562334,-1399.715927819,-1293.6581216931
gdb_92987,CC1OC=NC1CC#C,3.2316,1.11858,0.88582,2.1476,78.05,-0.2457,0.0192,0.2649,1297.9243,0.146915,-401.931321,-401.922377,-401.921433,-401.966139,32.721,-1790.29572718,-1800.681628639,-1810.757540652,-1669.266811332
gdb_1340,CCN1CC1(C)C,4.77351,1.65895,1.51298,1.0894,72.35,-0.219,0.0873,0.3063,934.0888,0.181313,-291.024232,-291.015563,-291.014619,-291.056693,31.966,-1792.28493071,-1804.619875123,-1815.883034164,-1661.545313087
gdb_69312,CC12CC1C(C)(O)C=C2,2.90047,1.32813,1.26716,1.2456,83.92,-0.2277,0.0147,0.2424,1141.0024,0.181219,-387.093192,-387.084119,-387.083175,-387.126048,36.101,-2040.1327879491,-2053.1040264881,-2064.958926516,-1898.1243637041
gdb_96656,CC(=NC)OC(=O)C#C,4.0681,0.85476,0.81489,2.0116,76.76,-0.2639,-0.047,0.2169,1453.6289,0.11966,-437.875592,-437.865462,-437.864517,-437.91172,34.588,-1618.99204527,-1626.855988058,-1635.745280552,-1511.900104312
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_10171,CCOC(=NC)CO,2.48153,1.43804,0.93937,1.3572,71.41,-0.2424,0.0271,0.2696,1264.1303,0.162813,-402.198001,-402.187879,-402.186934,-402.234221,34.331,-1724.469405571,-1735.003399154,-1745.672307172,-1599.820390302
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_111206,OCC1C2CN1C2C=O,2.54923,1.35755,1.03553,4.3592,73.27,-0.2485,-0.0395,0.209,1173.7402,0.147376,-438.990471,-438.982163,-438.981219,-439.024008,30.894,-1690.7370317671,-1701.521401441,-1711.597313454,-1568.6482532181
gdb_63897,CC1(C)CC2OC2C1=O,2.38873,1.69221,1.36997,2.8199,74.38,-0.2392,-0.0308,0.2084,1029.4786,0.158384,-423.043072,-423.034564,-423.03362,-423.075762,32.832,-1872.3488040201,-1883.8968521471,-1894.565760165,-1743.3511513811
gdb_71001,CC12CC3(COC13)OC2,3.06547,1.61482,1.47106,2.5215,76.15,-0.2293,0.0527,0.282,982.1453,0.159184,-422.912992,-422.905602,-422.904658,-422.944221,30.443,-1790.7224333,-1802.9720364891,-1813.640944507,-1660.8079900121
gdb_131663,OCC1=CC(=O)ON=N1,3.82181,1.13918,0.91109,3.4469,64.26,-0.2825,-0.1127,0.1698,1183.562,0.087709,-489.850941,-489.843093,-489.842149,-489.883996,28.053,-1318.5859167181,-1325.2149217941,-1332.3258537821,-1229.0579526701
gdb_92284,OC1CC2CC=CC2C1,3.46214,1.22007,1.034,1.3741,82.83,-0.2335,0.0303,0.2638,1207.0365,0.18532,-387.116767,-387.108824,-387.10788,-387.149466,31.74,-2054.926312624,-2068.6066363331,-2080.461536361,-1912.819369466
gdb_35012,C#CC1C2CNC12C#N,2.90025,1.31993,1.0994,3.7497,78.32,-0.2415,-0.0029,0.2387,1105.2913,0.112423,-379.594851,-379.586835,-379.585891,-379.62745,30.225,-1567.572075283,-1575.8746468621,-1584.17157086,-1465.1550763751
gdb_53886,C(CC(=O)C(=O)N)C=O,4.42816,0.68886,0.60801,3.772,67.71,-0.2511,-0.0742,0.1769,1714.519,0.121008,-475.081934,-475.072004,-475.07106,-475.11883,33.583,-1611.797654585,-1619.786471664,-1628.676391667,-1504.931616867
gdb_85801,CN1CC(N)(C#N)C1=O,2.55036,1.2297,1.19845,5.2018,72.13,-0.2495,-0.0078,0.2417,1141.0674,0.123895,-434.087304,-434.077898,-434.076954,-434.121757,32.64,-1590.968120839,-1599.285752634,-1608.175672637,-1482.46491214
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_130637,c1c2c(on1)C(=O)CC2,3.14184,1.67054,1.10545,4.8633,69.82,-0.2601,-0.0731,0.1871,1009.222,0.103074,-436.70213,-436.695471,-436.694527,-436.733611,25.093,-1510.4856990261,-1518.750620065,-1526.454548058,-1413.8486855171
gdb_1997,CC(C)CN1CC1,5.40145,1.43993,1.3227,1.0589,72.03,-0.2301,0.0884,0.3185,1005.0328,0.182393,-291.017433,-291.009082,-291.008138,-291.050031,30.6,-1788.018497019,-1800.552989294,-1811.816148335,-1657.364848129
gdb_78288,CC1C2C1C1(C)NC21C,2.77768,1.31568,1.07689,1.7338,87.37,-0.1943,0.0802,0.2746,1253.9839,0.192699,-367.145556,-367.136275,-367.135331,-367.17866,36.524,-2060.7207307301,-2074.4500001411,-2086.897896174,-1912.1303645841
gdb_100316,CCC(O)(CC)C1CO1,1.87693,1.4377,1.00492,2.8973,81.45,-0.2523,0.0574,0.3096,1321.4611,0.202853,-425.407548,-425.396812,-425.395868,-425.443071,39.669,-2100.3755344761,-2114.0797035271,-2127.120595565,-1946.41369129
gdb_32547,CNc1c[nH]cnc1=O,3.13179,1.45084,1.01718,7.05,77.73,-0.1982,-0.0142,0.1839,1126.9367,0.126747,-434.112477,-434.104379,-434.103435,-434.145401,30.049,-1606.764404896,-1615.902818463,-1624.792738466,-1497.301734936
gdb_21942,c1cn[nH]c1CCO,6.71017,1.0368,0.96478,2.4235,66.64,-0.2342,0.0241,0.2583,1178.5003,0.132473,-379.937415,-379.929613,-379.928669,-379.970684,27.678,-1549.36364663,-1558.687802861,-1567.578350373,-1442.8672117131
gdb_21832,c1conc1NC=O,6.05267,1.46675,1.18064,0.619,58.36,-0.2557,-0.0243,0.2314,914.9752,0.085389,-414.677178,-414.670753,-414.669809,-414.708264,23.094,-1250.071974062,-1256.705371701,-1263.223935193,-1168.69158687
gdb_41535,C1OC2=NCCCOC12,2.77073,1.69778,1.14545,2.6466,73.08,-0.247,0.0178,0.2648,1058.3893,0.149929,-439.069505,-439.061945,-439.061001,-439.101888,28.805,-1740.331578073,-1751.585324479,-1761.661236492,-1617.518654138
gdb_88851,CC1OC1C1OCC=C1,3.88113,1.03431,0.90384,1.128,78.25,-0.2365,0.0122,0.2487,1327.6772,0.15843,-423.006801,-422.998105,-422.997161,-423.041211,31.757,-1849.5884250811,-1861.018501516,-1871.687409534,-1721.670087922
gdb_79644,OC1C2C3OC3C(O)C12,2.2185,1.98679,1.6275,4.0397,66.38,-0.2296,0.0432,0.2728,910.0338,0.136729,-458.915487,-458.908127,-458.907183,-458.946994,29.675,-1655.9548354061,-1666.445530868,-1675.928446876,-1539.3297777201
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_27070,c1[nH]c(c(n1)NC=N)N,3.18588,1.39232,0.98403,1.145,75.99,-0.1764,0.0234,0.1998,1141.1717,0.128116,-430.286826,-430.27883,-430.277885,-430.31968,30.455,-1555.294861698,-1564.496653674,-1573.385946168,-1445.428075942
gdb_91113,CC1OC2C3OCC1C23,2.77865,1.87465,1.51885,2.4097,73.25,-0.2213,0.078,0.2992,942.0498,0.16145,-423.012053,-423.004983,-423.004039,-423.043446,28.751,-1852.884102349,-1865.3345084181,-1876.003416436,-1723.0725705371
gdb_90249,OC1CC23CNC2C1O3,3.81054,1.392,1.33121,1.455,71.89,-0.233,0.0344,0.2674,1001.4415,0.14896,-438.940949,-438.933934,-438.93299,-438.971982,29.468,-1659.661531069,-1671.25726988,-1681.333181893,-1536.0014699841
gdb_9916,CCOCC1(CC1)O,4.91598,0.97651,0.93372,1.9507,72.85,-0.2429,0.081,0.3239,1339.2308,0.174969,-386.119058,-386.109753,-386.108809,-386.153472,33.828,-1823.5361339281,-1835.471982617,-1846.734514149,-1691.376463438
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_133000,CN=c1ncoc(n1)F,4.10361,1.1735,0.91768,3.4326,66.49,-0.2568,-0.0525,0.2043,1168.3631,0.08883,-494.051715,-494.044188,-494.043244,-494.084432,26.735,-1335.742640287,-1342.573075752,-1349.68400774,-1246.037718701
gdb_50844,N=C(CC1CN1)OC=O,2.52916,1.11292,0.83028,2.3636,71.14,-0.2555,-0.0314,0.2241,1357.6258,0.135112,-455.137128,-455.128103,-455.127159,-455.172321,31.585,-1634.161447836,-1643.606713304,-1653.089629312,-1519.489198158
gdb_14223,OC12CN3C1C2C3=O,4.9234,1.85495,1.70349,3.7703,58.04,-0.2424,-0.0025,0.2399,751.7763,0.095538,-398.539154,-398.532975,-398.532031,-398.569253,24.188,-1312.06484319,-1319.7417882961,-1326.853347793,-1223.687730648
gdb_33235,CCCNc1cocn1,6.32343,0.68431,0.62649,1.7741,78.6,-0.197,0.0147,0.2117,1771.7955,0.160183,-419.236471,-419.227437,-419.226493,-419.271339,32.516,-1832.833307272,-1844.0506581561,-1854.719566174,-1704.842179069
gdb_64289,CC1(C)OCC2COC12,2.58083,1.66282,1.35521,2.0257,77.27,-0.245,0.0786,0.3235,1054.0932,0.182789,-424.223776,-424.215297,-424.214353,-424.256374,33.203,-1985.3995704421,-1998.7429218181,-2010.597821846,-1842.973225203
gdb_16691,CC1=CC2CC1C2O,4.09226,1.64335,1.52009,1.3381,73.47,-0.2192,0.023,0.2422,913.4185,0.154414,-347.774684,-347.767423,-347.766479,-347.805684,28.998,-1744.456822239,-1755.8988213451,-1765.975360867,-1623.781821467
gdb_33663,C#CC12C3CC1OCC23,3.12275,1.45601,1.37,1.4864,79.83,-0.2335,0.037,0.2705,1007.1743,0.136954,-384.629875,-384.622692,-384.621748,-384.661279,29.05,-1750.0824404241,-1760.6854599971,-1770.168376005,-1633.9047966551
gdb_36328,C#CCC1CC(C1)C#N,5.38658,0.74876,0.69433,3.8738,82.75,-0.2733,0.0257,0.299,1571.2528,0.146967,-364.786265,-364.777235,-364.776291,-364.82075,33.124,-1835.9476344391,-1846.2801976331,-1856.356109646,-1714.965781766
gdb_48910,O=CC12CC3C1C=CC23,3.08969,1.58219,1.32159,2.7933,77.21,-0.2236,-0.0369,0.1867,986.5839,0.136668,-384.639705,-384.632693,-384.631749,-384.671345,27.825,-1756.250853894,-1766.961177506,-1776.444093514,-1640.221302249
gdb_250,CC(C)CC#C,7.28576,2.0531,1.72307,0.6828,62.17,-0.259,0.0553,0.3143,738.9549,0.140781,-234.476081,-234.46852,-234.467575,-234.506975,27.444,-1501.452706971,-1510.92872038,-1519.819895401,-1399.221450727
gdb_114869,COC1CC2CCC2C1,3.90135,1.00477,0.89496,1.0944,85.53,-0.2442,0.0736,0.3178,1399.2307,0.20723,-388.284107,-388.275216,-388.274272,-388.318624,33.816,-2159.5910487701,-2174.4535994351,-2187.494491473,-2005.2539552021
gdb_112827,OCC1CC(O)C1CO,2.67213,1.03681,0.82456,2.4652,74.16,-0.2551,0.0576,0.3126,1411.869,0.182096,-461.334081,-461.3243,-461.323356,-461.368747,36.542,-1917.9410979241,-1930.466805073,-1942.321705101,-1776.5564176251
gdb_41876,C1OCC2CC=CCC12,3.19058,1.41888,1.03599,1.6452,82.77,-0.2368,0.0238,0.2606,1166.0298,0.186202,-387.111685,-387.10406,-387.103116,-387.143846,30.323,-2051.7373118861,-2065.6171834571,-2077.472083485,-1909.292768886
gdb_35498,C#CC1OC2CC=CC12,3.059,1.47719,1.24169,1.7089,78.74,-0.2449,0.0117,0.2566,1042.1441,0.136339,-384.645334,-384.637803,-384.636859,-384.677496,29.438,-1759.783102055,-1770.167748496,-1779.650664504,-1644.081110108
gdb_70817,CC12CC3(C)N1CC23C,2.28808,1.67715,1.46534,1.8176,86.98,-0.2205,0.0849,0.3054,1080.5603,0.192418,-367.142731,-367.133535,-367.132591,-367.175643,36.086,-2058.9480178051,-2072.7306254811,-2085.178521514,-1910.237169931
gdb_8397,NC(=O)C12CN(C1)C2,4.18994,1.66157,1.44965,3.4014,64.98,-0.2239,0.0174,0.2413,884.6829,0.131594,-379.869353,-379.8618,-379.860856,-379.903593,27.55,-1506.654129072,-1516.134535044,-1525.025082556,-1400.767005394
gdb_16757,OCC1=CC2CC2C1,5.07101,1.36553,1.18734,1.5043,73.64,-0.2147,0.0298,0.2444,1035.5908,0.154637,-347.796374,-347.78881,-347.787866,-347.828313,28.873,-1758.0674924491,-1769.319356328,-1779.39589585,-1637.981722628
gdb_123057,COCCOC1COC1,2.76351,1.01571,0.78497,3.09,76.05,-0.2384,0.0743,0.3127,1482.4823,0.18075,-461.311798,-461.301889,-461.300945,-461.347935,34.526,-1903.9583148771,-1916.403700874,-1928.258600902,-1763.4967003171
gdb_44366,O=C1CC2C3CC(C1)N23,3.10359,1.63379,1.39569,1.6361,74.0,-0.2378,-0.0174,0.2204,964.8103,0.150059,-401.93686,-401.929903,-401.928959,-401.968293,28.06,-1793.7714995311,-1805.4042613731,-1815.480173386,-1670.6184657181
gdb_77476,CC1CC2(C)C(O)C12O,1.99306,1.47506,1.36709,1.7221,79.04,-0.2332,0.0629,0.2962,1144.2915,0.180044,-424.197411,-424.187369,-424.186425,-424.231388,37.935,-1968.8552956571,-1981.2178504661,-1993.072750494,-1827.2942853291
gdb_58771,CC(O)C12CC(C1)OC2,3.04142,1.25938,1.21162,2.9103,77.6,-0.2323,0.0642,0.2965,1146.9529,0.182826,-424.202887,-424.194319,-424.193375,-424.235975,33.76,-1972.291534941,-1985.5790380161,-1997.433938044,-1830.172669112
gdb_74759,CC1=CC2NC1C21CN1,2.92293,1.50594,1.30179,1.3756,80.93,-0.2102,0.0093,0.2195,1062.5005,0.1608,-381.991403,-381.98371,-381.982765,-382.023263,30.869,-1815.726784423,-1827.786252385,-1838.454532894,-1686.10413282
gdb_55265,CC1=CC(OC1)C(N)=O,3.28541,1.10718,0.94101,3.4177,75.05,-0.2235,0.0115,0.2351,1282.6347,0.14716,-439.13193,-439.122824,-439.12188,-439.166304,33.187,-1779.5038273981,-1789.78744489,-1799.863356903,-1657.9402738821
gdb_74061,CC1=CC(=O)C(C1)C#N,2.76513,1.26647,0.93293,6.6186,78.03,-0.2583,-0.0622,0.1961,1231.065,0.124108,-400.809131,-400.800677,-400.799733,-400.842907,30.497,-1713.963022384,-1722.879297765,-1731.769217768,-1605.6512039301
gdb_58405,CC(C)C(CC=O)C=O,2.2606,1.03831,0.757,4.2755,80.4,-0.2517,-0.0318,0.2199,1521.1506,0.177841,-424.24916,-424.2381,-424.237156,-424.28711,37.944,-2001.3282588981,-2013.0520095451,-2024.9069095731,-1862.2603418271
gdb_91463,OC1CC2CC1(O)C=C2,2.50616,1.91603,1.42889,2.6359,74.21,-0.2307,0.0159,0.2466,960.4965,0.161133,-423.031811,-423.024283,-423.023339,-423.063134,31.53,-1865.2824251711,-1877.4454321181,-1888.114340136,-1735.4269677291
gdb_112449,COC1OC(=O)CC1O,2.15012,1.57814,1.02598,3.2442,65.07,-0.2626,0.0092,0.2718,1158.0732,0.134912,-496.133372,-496.12453,-496.123586,-496.167242,31.831,-1656.0037811081,-1665.563880723,-1675.046796731,-1540.6055035171
gdb_91518,CC1CN2CC12C(N)=O,2.55045,1.48467,1.11942,2.3099,75.54,-0.2403,0.0188,0.2591,1138.7449,0.159816,-419.202954,-419.19416,-419.193215,-419.236388,33.483,-1811.801088119,-1823.1690411631,-1833.837321672,-1682.91011201
gdb_66717,OC12C3C4C1C2(C#N)N34,2.90044,1.73317,1.31613,4.3525,67.3,-0.2452,-0.0136,0.2316,924.059,0.088739,-415.484632,-415.47778,-415.476835,-415.5159,26.561,-1362.075427963,-1369.3306870211,-1376.4409915,-1271.9381526761
gdb_111228,COC1C2CC1N=CO2,3.53518,1.3152,1.22281,2.2896,71.32,-0.2386,0.0135,0.2521,1077.4518,0.149199,-439.060516,-439.052914,-439.05197,-439.092647,29.226,-1734.6908996721,-1745.9182907001,-1755.994202713,-1611.719843469
gdb_116695,COC=NC1C2CC1N2,5.14334,0.80141,0.77459,3.1871,80.85,-0.229,0.0124,0.2413,1521.9443,0.159305,-419.118694,-419.109971,-419.109026,-419.153487,31.4,-1758.927179779,-1770.339685962,-1781.007966471,-1630.888988401
gdb_55011,NC(=[NH2+])N1CC1C([O-])=O,2.69485,1.65016,1.35938,2.3494,64.51,-0.2584,-0.0009,0.2575,971.659,0.12539,-471.216675,-471.208748,-471.207804,-471.248863,30.858,-1535.473734915,-1544.7188250121,-1553.608745015,-1425.293194659
gdb_92582,CN1CC2OCC=CC12,3.27938,1.42364,1.0907,1.4854,81.99,-0.2089,0.014,0.2229,1149.3737,0.172052,-403.121494,-403.11348,-403.112535,-403.153955,31.137,-1909.288376323,-1922.03496664,-1933.296243154,-1773.40945999
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_20803,CCc1c(onn1)N,3.26035,1.80732,1.25815,4.9052,64.73,-0.2226,-0.0141,0.2085,954.2263,0.118187,-395.970131,-395.962097,-395.961153,-396.003282,28.891,-1421.28905973,-1429.5784536201,-1437.8760051271,-1321.0959527181
gdb_53402,CC#CC1OCC1C#C,2.17396,1.21075,0.85023,1.4734,82.53,-0.2475,0.0223,0.2698,1379.9451,0.133058,-384.605724,-384.595929,-384.594985,-384.642726,33.751,-1734.9274705651,-1743.8914366301,-1753.374352638,-1622.262622178
gdb_102088,CCC(C=O)C1(C)CN1,2.11518,1.25278,0.95309,1.3828,82.71,-0.2412,-0.029,0.2122,1351.375,0.191689,-404.334227,-404.323759,-404.322815,-404.37028,37.85,-2042.4376285061,-2055.421417225,-2067.869313258,-1895.441762729
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_124382,CC(=O)Oc1nc[nH]n1,4.99598,1.02146,0.99935,2.3536,63.22,-0.2655,-0.0006,0.2649,1197.0563,0.101435,-470.058702,-470.050641,-470.049697,-470.092936,27.71,-1436.686875572,-1444.070773975,-1451.774701968,-1341.161180502
gdb_103610,CCC1(C)NC(C)C1=O,2.34343,1.20037,1.07115,2.46,83.12,-0.2347,-0.0194,0.2153,1309.8613,0.191832,-404.359943,-404.349509,-404.348565,-404.39529,38.204,-2058.57464995,-2071.5797739751,-2084.027670008,-1911.135762819
gdb_101328,CCC(O)C1CC1CC,3.17936,0.78054,0.70982,1.3998,90.06,-0.2551,0.0749,0.33,1764.9711,0.227025,-389.487222,-389.47602,-389.475076,-389.524028,40.985,-2286.704919391,-2301.894402245,-2316.121286293,-2120.433232152
gdb_26389,CC(C)Oc1ccc[nH]1,4.01408,0.98159,0.86205,2.1419,82.63,-0.1923,0.0522,0.2445,1402.3764,0.170553,-403.18377,-403.17451,-403.173566,-403.218588,34.705,-1948.367126807,-1960.33184091,-1971.593744933,-1813.967249187
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_3416,N=C1OCC2CN12,4.91484,3.15906,2.20873,4.0478,54.83,-0.2574,0.0283,0.2857,593.3831,0.104156,-340.6212,-340.615711,-340.614767,-340.650456,20.741,-1255.126559057,-1263.235857864,-1270.34804487,-1168.6100107
gdb_113117,CCC1CC1(C#C)C#N,2.31234,1.17039,0.8913,4.4448,84.33,-0.2621,0.0096,0.2717,1352.6255,0.145419,-364.785242,-364.775579,-364.774635,-364.81994,35.268,-1835.305692732,-1845.2410427291,-1855.316954742,-1714.457499476
gdb_83944,OC1C2OCOC1C2=O,2.47908,1.79279,1.55841,0.9948,60.41,-0.2443,-0.0555,0.1888,897.3895,0.112558,-494.868701,-494.86121,-494.860266,-494.900925,28.157,-1490.2629664831,-1498.893725269,-1507.190649267,-1387.20277085
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_55965,CC(=N)OC1CNC1=O,3.22236,1.14997,0.90232,5.1018,70.86,-0.248,0.01,0.258,1277.5423,0.135199,-455.16724,-455.158188,-455.157243,-455.201796,32.091,-1653.056998844,-1662.485321569,-1671.967610068,-1537.985025933
gdb_33501,C#CC1(CN2CC2)CN1,2.66215,1.24393,0.94037,1.8772,82.51,-0.2312,0.0367,0.268,1280.324,0.15814,-381.968617,-381.959567,-381.958623,-382.002766,33.988,-1801.428364349,-1812.6363025981,-1823.305210616,-1673.242080847
gdb_104691,COC1(CO)C2CCC12,2.49984,1.41519,1.13018,2.1043,78.14,-0.2483,0.0737,0.322,1176.3428,0.181828,-424.177779,-424.168469,-424.167525,-424.211772,34.949,-1956.536038969,-1969.357930366,-1981.212830394,-1814.9850687851
gdb_69787,CC12CC1C1NC1C2=O,2.57542,1.87855,1.29745,3.3323,75.27,-0.2265,-0.0236,0.2028,999.1262,0.148669,-401.935186,-401.927511,-401.926567,-401.967051,30.393,-1792.721049465,-1803.903259845,-1813.979171858,-1669.8390995401
gdb_42147,O=C(C#C)C#CC1CN1,3.59691,0.74079,0.64234,3.6194,86.0,-0.2605,-0.0836,0.1769,1662.1432,0.099076,-399.459768,-399.450815,-399.449871,-399.495216,30.931,-1495.0772155311,-1501.9032584331,-1509.607186426,-1401.1855538971
gdb_277,CC(C)COC,6.99745,1.88283,1.60043,0.9451,61.01,-0.2508,0.0876,0.3384,817.8428,0.16427,-272.83269,-272.824541,-272.823597,-272.864643,28.268,-1588.209591275,-1599.093107371,-1609.170901911,-1473.015881618
gdb_44202,O=C1CC2C1C21CCC1,3.81541,1.12977,1.103,3.473,80.83,-0.2359,-0.0069,0.2291,1181.1354,0.159486,-385.870216,-385.862381,-385.861437,-385.902859,30.635,-1900.5559610791,-1912.5269502721,-1923.19585829,-1771.784839189
gdb_49917,N=CN1CC(C=O)C1=O,3.26365,1.10871,0.94978,4.1574,72.1,-0.2578,-0.0471,0.2107,1221.7802,0.111717,-453.967786,-453.959219,-453.958275,-454.002045,29.45,-1528.240438672,-1536.1959977741,-1544.492921772,-1426.35305736
gdb_84396,OC1C=CC(O)C1C=O,2.40838,1.45026,1.19845,4.4271,69.52,-0.24,-0.0287,0.2113,1078.596,0.13517,-458.965689,-458.956996,-458.956052,-458.999738,32.032,-1687.4570422241,-1697.111268189,-1706.594184197,-1572.4271124161
gdb_102649,CCC(CC)CC1CO1,2.03378,0.97512,0.70757,1.6534,89.81,-0.2626,0.0902,0.3527,1701.9401,0.227081,-389.479146,-389.468118,-389.467174,-389.51634,39.785,-2281.6371567071,-2296.9358261271,-2311.162710175,-2115.6089429601
gdb_85311,CC1CC(=O)C2COC12,2.42726,1.68769,1.15089,1.7895,74.78,-0.2402,-0.0232,0.217,1091.5831,0.159888,-423.043844,-423.035795,-423.034851,-423.076559,30.785,-1872.833240968,-1884.669315726,-1895.3382237441,-1743.851276054
gdb_3987,CC(=NO)COC=O,4.0936,1.01953,0.96086,3.6963,62.29,-0.2646,-0.0126,0.252,1209.8175,0.115763,-436.915926,-436.90686,-436.905916,-436.95116,30.325,-1411.4741914611,-1419.115996063,-1427.41354757,-1312.69235219
gdb_8939,CCC(O)C(C)C=O,3.48056,1.19658,0.95642,3.0391,72.07,-0.2444,-0.0152,0.2292,1250.2458,0.173746,-386.15582,-386.145729,-386.144785,-386.191081,35.499,-1846.6046197861,-1858.047246401,-1869.309777933,-1714.976449419
gdb_6233,CC1(C(N1C)(C)C)C,2.17637,1.97007,1.59187,1.1175,82.73,-0.2103,0.079,0.2893,1026.3396,0.208207,-330.312286,-330.301751,-330.300807,-330.346524,38.94,-2068.850737334,-2082.6810356941,-2095.722555241,-1916.728123027
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_63278,CC1(C)OC(=N)C11CC1,2.08844,1.68365,1.28873,2.959,80.84,-0.2512,0.0301,0.2813,1106.1844,0.169305,-403.152283,-403.14311,-403.142166,-403.185688,35.148,-1928.6087509241,-1940.62805831,-1951.889962333,-1793.3222030871
gdb_41469,C1CC23CCCC2OC13,3.06815,1.62335,1.32588,1.6847,81.17,-0.2357,0.0746,0.3104,1041.6851,0.185264,-387.080586,-387.073261,-387.072317,-387.112123,30.177,-2032.222409495,-2046.2905337661,-2058.145433794,-1889.3863008791
gdb_112637,COC1CC(C)=CC1=O,3.20085,1.14842,0.88289,3.4533,81.06,-0.2183,-0.0443,0.1741,1337.1892,0.157915,-423.059184,-423.049857,-423.048913,-423.093877,33.539,-1882.4592290281,-1893.4933472841,-1904.162255302,-1754.7184769161
gdb_46169,N=C1OCC1(C#C)C#C,1.90123,1.65757,1.29516,2.1719,74.84,-0.2701,0.0073,0.2774,1052.2316,0.098171,-399.461531,-399.452921,-399.451977,-399.494854,31.711,-1496.183513898,-1503.224792387,-1510.92872038,-1400.958395639
gdb_85110,CC1OC(=O)C1(N)C#N,2.02294,1.60811,1.25713,4.2002,66.16,-0.2711,-0.0327,0.2384,1058.7225,0.111594,-453.971529,-453.962518,-453.961573,-454.005436,31.802,-1530.5892048591,-1538.266149965,-1546.562446454,-1428.480940379
gdb_50816,C(=O)C(=O)C(=O)NC=O,4.88254,0.86167,0.73241,2.4149,58.87,-0.2604,-0.1394,0.121,1391.5486,0.074528,-509.805309,-509.796412,-509.795467,-509.840566,28.899,-1302.2223645251,-1307.304559916,-1313.82186839,-1220.813739428
gdb_82293,CC1(C)CC2OC2C1O,2.38674,1.63236,1.32627,2.3537,76.54,-0.2512,0.0715,0.3226,1071.3996,0.182297,-424.222327,-424.213672,-424.212727,-424.255034,34.676,-1984.4903099011,-1997.723219693,-2009.577492212,-1842.1323631431
gdb_46168,N=C1NCC1(C#N)C#N,1.89386,1.67025,1.33225,6.6401,69.36,-0.2757,-0.0218,0.2539,1017.2613,0.089374,-411.787678,-411.779397,-411.778453,-411.820847,29.325,-1391.364410538,-1397.722331726,-1404.833263714,-1302.059839694
gdb_102294,CC(C)NC(CO)C#N,2.31802,0.98712,0.8168,3.672,80.16,-0.235,0.028,0.263,1503.2086,0.180838,-420.408116,-420.397403,-420.396459,-420.444405,38.542,-1940.199469663,-1952.1403384241,-1963.995238452,-1799.7290699771
gdb_50636,N=C1COCC(N1)C=O,2.95438,1.26417,1.02555,1.7972,70.67,-0.2318,-0.0421,0.1897,1163.0203,0.136665,-455.152739,-455.14433,-455.143385,-455.187138,30.479,-1643.957490835,-1653.789301847,-1663.271590346,-1528.786999011
gdb_132442,NC1=CC=C(F)C(=N)O1,3.16992,1.39728,0.97058,5.489,73.44,-0.1916,-0.03,0.1616,1108.594,0.100958,-478.000542,-477.992894,-477.99195,-478.032588,29.501,-1452.235293574,-1459.878980703,-1467.582908696,-1355.731939482
gdb_15785,OC(CC#N)C1CO1,4.64125,1.20413,1.05374,4.9492,61.38,-0.2868,0.032,0.3188,1079.1138,0.117814,-399.781122,-399.77295,-399.772006,-399.814523,28.706,-1463.559320988,-1471.762746145,-1480.060297652,-1363.8832813921
gdb_122511,CCC1CC1OCCO,2.38192,0.94141,0.76507,1.9413,83.16,-0.2466,0.0778,0.3245,1601.0124,0.204066,-425.401896,-425.391355,-425.39041,-425.438586,38.157,-2096.8288536081,-2110.655386914,-2123.695651443,-1943.599313425
gdb_20486,C1Oc2c(non2)O1,5.22225,2.27281,1.60017,4.6443,48.75,-0.2651,-0.0408,0.2243,693.1758,0.061583,-450.516838,-450.511337,-450.510393,-450.54689,19.823,-1013.123948153,-1018.5594311111,-1023.8920025931,-944.209654755
gdb_14931,C1CCC(=CC1)C=O,4.31281,1.43525,1.12536,3.5225,76.6,-0.2455,-0.0474,0.1981,1053.393,0.155423,-347.847508,-347.840115,-347.839171,-347.879239,28.068,-1790.154537655,-1801.5137055731,-1811.590245095,-1669.938245962
gdb_125802,Cc1c2c(cno2)on1,3.48016,1.65181,1.128,0.7446,66.21,-0.2667,-0.0573,0.2094,989.4132,0.090417,-452.699007,-452.692338,-452.691394,-452.73023,25.01,-1359.921817075,-1367.291282771,-1374.402214759,-1269.500280211
gdb_130512,O1N=CC=C2C=CN=C12,4.00716,1.74472,1.2155,4.2888,76.4,-0.2355,-0.0991,0.1364,920.9387,0.092237,-415.605846,-415.599967,-415.599022,-415.635993,23.492,-1438.138303889,-1446.004129204,-1453.114433683,-1347.297591013
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_83954,CC1C2OCOC1C2O,2.29537,1.72253,1.442,1.6828,70.14,-0.2378,0.0617,0.2995,1007.6905,0.159779,-460.129043,-460.120854,-460.11991,-460.161314,31.834,-1789.6205274961,-1801.3681234851,-1812.0370315031,-1660.103924914
gdb_76859,CC1C(O)C2C3NC3C12,2.38584,1.79383,1.56484,3.2557,77.24,-0.2279,0.0619,0.2898,977.9163,0.172545,-403.077545,-403.069848,-403.068904,-403.109247,31.514,-1881.7099832821,-1894.655493952,-1905.917397975,-1745.354787618
gdb_40549,C1NC1C1=CCC2CC12,3.60593,1.19384,1.02061,1.3309,86.21,-0.2124,0.0228,0.2352,1226.3254,0.173298,-365.982999,-365.97525,-365.974306,-366.01554,30.789,-1959.057370131,-1971.9708778421,-1983.232781865,-1823.48467819
gdb_33187,CCCCc1[nH]ccn1,5.16894,0.66651,0.6475,3.3842,85.89,-0.213,0.0369,0.2499,1819.5661,0.184144,-383.324199,-383.314838,-383.313894,-383.359895,33.982,-2024.2166496731,-2037.0065381111,-2048.861438139,-1883.6301608221
gdb_114420,OCC1NC2C1OC2=N,3.28651,1.13637,1.13141,2.9423,69.42,-0.2485,0.0087,0.2572,1148.1594,0.137259,-455.097074,-455.089199,-455.088255,-455.129965,29.915,-1609.0272023501,-1619.194103168,-1628.677019176,-1492.910426954
gdb_129614,C(C#N)c1c([nH]nn1)N,3.34876,1.3107,0.97808,3.0077,67.83,-0.2289,-0.0006,0.2283,1116.5061,0.10279,-429.05958,-429.051529,-429.050585,-429.092694,29.12,-1413.038571398,-1420.428744891,-1428.132672884,-1316.705899754
gdb_59977,C[NH+](C)CC(O)C([O-])=O,2.6079,1.15141,1.07636,10.4332,70.78,-0.196,0.0232,0.2192,1237.4955,0.170864,-477.412763,-477.403326,-477.402382,-477.447288,34.484,-1818.7105897181,-1830.56297971,-1841.8248837331,-1683.614804617
gdb_94533,OC1CCC1C(=O)C=O,2.79556,1.20154,1.02867,1.6129,69.66,-0.2553,-0.1042,0.1511,1191.2207,0.134578,-458.966835,-458.958132,-458.957188,-459.001055,31.554,-1688.1761675381,-1697.824118413,-1707.307034421,-1573.253541769
gdb_106692,CC12CC1(CO)N1CC21,2.4649,1.49937,1.19403,2.3713,78.85,-0.2356,0.0685,0.3042,1125.1996,0.170539,-403.082512,-403.073746,-403.072802,-403.115867,33.7,-1884.8268204851,-1897.1015240341,-1908.363428057,-1749.508897198
gdb_33056,COCC1=COC(=N)N1,4.54108,0.86968,0.7535,4.3553,74.02,-0.1939,0.0212,0.2151,1487.6,0.135817,-455.152611,-455.143792,-455.142847,-455.186847,31.795,-1643.8771696831,-1653.451702005,-1662.933990504,-1528.604393892
gdb_30668,COC(C)C1=CN=CO1,2.94462,1.19016,0.99554,1.9724,74.07,-0.2398,0.0022,0.2419,1237.2083,0.147336,-439.107069,-439.098196,-439.097251,-439.141398,31.626,-1763.9033261491,-1774.333153238,-1784.408437742,-1642.3115347281
gdb_72588,CC12CCC1(O)C(=O)N2,2.23754,1.60757,1.46038,3.2484,72.36,-0.239,0.0167,0.2556,1022.9997,0.146503,-439.098879,-439.089998,-439.089053,-439.132118,33.401,-1758.7640274391,-1769.188834456,-1779.26411896,-1636.488251208
gdb_34794,N#CC1C2CC1(O2)C#N,2.49779,1.52045,1.11706,3.8334,68.0,-0.2933,-0.0333,0.26,1042.4555,0.089112,-415.551127,-415.543821,-415.542877,-415.583212,27.07,-1403.801638918,-1410.77200889,-1417.882940878,-1314.177038484
gdb_107119,CC12OC1C1(CO)CC21,3.48884,1.11419,1.07308,1.855,75.44,-0.2293,0.0626,0.2918,1216.8194,0.157418,-422.949542,-422.940834,-422.93989,-422.982768,33.536,-1813.6578872501,-1825.080433577,-1835.749341595,-1684.9965794351
gdb_7128,C(CO)C(=N)NC=O,7.3267,0.86374,0.7801,3.2126,63.72,-0.2534,-0.0215,0.2318,1375.3176,0.130034,-417.084339,-417.075441,-417.074497,-417.118679,30.476,-1504.883926183,-1513.5197050411,-1522.410252553,-1398.803529733
gdb_2829,CCC1CC1C#C,4.72428,1.683,1.38335,0.8461,70.9,-0.2398,0.0512,0.291,913.9467,0.147015,-272.543724,-272.53585,-272.534906,-272.575657,29.108,-1640.05124731,-1650.220030655,-1659.704201681,-1529.344854512
gdb_57515,CC(C)(C)OC(=N)C=O,3.23254,0.94826,0.87739,2.6017,77.87,-0.2644,-0.0725,0.1919,1413.5009,0.167078,-440.31058,-440.300221,-440.299277,-440.345727,37.747,-1891.2656903341,-1902.540144537,-1913.8020485601,-1756.816239503
gdb_55119,CC(=O)C1OC2CC12C,2.49541,1.45667,1.16156,3.8911,75.73,-0.2369,-0.0178,0.2191,1140.5842,0.15635,-423.002838,-422.993586,-422.992642,-423.037186,33.869,-1847.1016069141,-1858.1827883451,-1868.851696363,-1719.1443641971
gdb_27303,Cc1c[nH]c(cc1=O)O,3.21178,1.33323,0.94758,5.3492,75.52,-0.2118,-0.0033,0.2085,1179.4343,0.125214,-437.957721,-437.949481,-437.948536,-437.990292,31.339,-1670.528731931,-1679.578666729,-1688.467959223,-1561.20474146
gdb_90026,CC1CC2(CCC2C)C1,2.92768,1.09364,0.948,0.0511,93.27,-0.2614,0.0868,0.3482,1409.1497,0.228807,-352.348564,-352.338961,-352.338017,-352.382722,37.612,-2336.3716292321,-2352.5651264861,-2366.792010534,-2168.6943218331
gdb_124816,CC(O)CC1=CC=NO1,4.41364,0.91976,0.79144,4.0121,74.69,-0.2453,-0.0008,0.2445,1426.1915,0.147088,-439.085565,-439.076722,-439.075778,-439.120212,32.199,-1750.4093726131,-1760.8580249721,-1770.933936985,-1629.017129054
gdb_80324,OC1C2OC(=NC12)C#N,3.80903,1.2647,1.21231,5.3746,65.11,-0.2703,-0.0617,0.2086,1014.356,0.089524,-452.728737,-452.721414,-452.72047,-452.76073,26.979,-1378.5776596451,-1385.536734455,-1392.647666443,-1288.639304711
gdb_89177,CC1(O)C2C(O)CC12O,2.39573,1.55164,1.17637,1.4305,71.93,-0.221,0.0643,0.2854,1097.5835,0.156859,-460.123114,-460.113894,-460.11295,-460.15606,36.171,-1785.9000266351,-1797.0006608451,-1807.6695688631,-1656.8069926281
gdb_46244,O=C1OCC11NC1C#C,2.85641,1.36359,1.08204,4.7974,69.28,-0.2611,-0.015,0.2461,1092.6536,0.099779,-436.632877,-436.624963,-436.624019,-436.665683,29.102,-1467.0288182491,-1474.506215493,-1482.210143486,-1371.223254165
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_26940,Cc1c(cco1)C2CC2,2.98792,1.25549,0.95629,0.7444,83.65,-0.2022,0.0261,0.2283,1259.6387,0.159619,-385.914475,-385.905945,-385.905,-385.948287,31.951,-1928.32888191,-1939.863752348,-1950.532032857,-1800.2913180411
gdb_102041,CNC(C=O)C(=O)NC,2.04895,1.176,0.91111,2.958,74.96,-0.2351,-0.0346,0.2006,1372.5232,0.157657,-456.377004,-456.366584,-456.36564,-456.413423,35.633,-1784.343176806,-1794.690172707,-1805.359080725,-1657.06929139
gdb_99830,COC(C)(C#N)C(N)=O,2.05157,1.43377,1.2276,4.8328,69.36,-0.2653,-0.0049,0.2605,1127.7028,0.133213,-455.179131,-455.168893,-455.167949,-455.214537,36.12,-1660.518708363,-1669.2028054141,-1678.6857214221,-1545.980118102
gdb_126464,CCc1nc(on1)C=O,5.00663,0.92001,0.81525,3.2276,70.75,-0.288,-0.0979,0.1901,1374.218,0.111889,-453.959774,-453.951449,-453.950505,-453.993724,28.822,-1523.212836564,-1531.320252844,-1539.617176842,-1421.131554971
gdb_26735,Cc1c(n(cn1)C=O)O,3.44724,1.28254,0.94022,3.868,71.0,-0.2175,-0.0433,0.1741,1177.7054,0.112023,-454.00039,-453.991698,-453.990753,-454.034064,30.511,-1548.699742108,-1556.576862585,-1564.873159074,-1446.445268031
gdb_40178,C1CC11CCC2CC2C1,3.12904,1.36005,1.15358,0.1275,88.38,-0.2553,0.0789,0.3342,1172.9774,0.208787,-351.149315,-351.141369,-351.140425,-351.181421,33.112,-2211.683708405,-2227.1398825841,-2240.180774622,-2056.0897143101
gdb_123489,c1[nH]nc(n1)CN2CC2,4.97128,0.96794,0.89977,2.7514,74.16,-0.2298,0.0081,0.2379,1302.0997,0.138667,-414.175747,-414.168001,-414.167057,-414.209347,28.315,-1634.195960831,-1644.44381031,-1653.926726318,-1518.419922822
gdb_130770,C1Cn2c(noc2=O)N1,3.36727,1.67035,1.13907,7.0446,63.06,-0.2347,0.0252,0.2599,984.8581,0.104311,-470.023256,-470.016463,-470.015519,-470.054692,25.472,-1414.444191558,-1422.623771373,-1430.327699366,-1317.162726306
gdb_95731,OC1CNCC(=O)OC1,3.02887,1.24803,0.95136,3.1045,68.32,-0.2306,0.0042,0.2348,1202.8305,0.149048,-476.238132,-476.229745,-476.228801,-476.271202,31.829,-1709.4706854531,-1720.204854407,-1730.28076642,-1586.8328365291
gdb_95593,CC1CCCC(=O)C1=O,2.18214,1.65046,1.02417,4.5212,75.93,-0.2306,-0.0643,0.1663,1180.0489,0.158984,-423.076524,-423.067729,-423.066784,-423.110287,32.687,-1893.3402350881,-1904.7081881321,-1915.376468641,-1765.0158996061
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_91348,CC1CC2CC(C)C12O,1.85467,1.57894,1.44763,1.2676,84.74,-0.2408,0.0708,0.3115,1144.7969,0.204725,-388.268702,-388.259044,-388.2581,-388.302909,37.294,-2149.9242726251,-2164.3055238871,-2177.346415925,-1995.3926512671
gdb_111144,COC1C2CC1C2(C)C,3.41771,1.123,0.98333,1.097,87.02,-0.2453,0.0909,0.3362,1328.6333,0.20481,-388.226966,-388.217411,-388.216467,-388.261073,36.61,-2123.7345570011,-2138.1804416901,-2151.221333728,-1969.1401847431
gdb_129242,N=C1OC2=C(O1)C=NO2,5.45117,1.38698,1.10566,0.2043,59.55,-0.2405,-0.0312,0.2093,966.0739,0.067006,-488.644598,-488.638518,-488.637574,-488.675228,23.204,-1189.446447045,-1195.407782545,-1201.332722523,-1111.767735444
gdb_17833,CC(=O)N1C2CCC12,4.85985,1.46216,1.22092,3.3746,70.62,-0.233,0.0111,0.2441,1004.7767,0.141364,-363.846878,-363.838999,-363.838055,-363.879688,28.537,-1641.155035641,-1651.320053932,-1660.803597449,-1527.993200126
gdb_104667,CCC1(OC)C(O)C1O,1.925,1.42466,1.09832,1.1673,74.86,-0.2224,0.0491,0.2716,1241.7476,0.179175,-461.323563,-461.312954,-461.312009,-461.35888,38.767,-1911.3409582621,-1923.3470879591,-1935.201360478,-1770.3647863221
gdb_73768,CC1=C(N)C2CN2C1=O,2.20288,1.97185,1.12416,6.2916,77.72,-0.2163,-0.0205,0.1958,1066.6551,0.136494,-418.033157,-418.024691,-418.023746,-418.066073,31.876,-1705.5945623601,-1715.3912328681,-1724.873521367,-1589.7494983611
gdb_88164,CC1NC11CCOC1C,2.46447,1.37872,1.08348,0.8908,82.16,-0.2401,0.0746,0.3147,1229.0261,0.194569,-404.338073,-404.328881,-404.327937,-404.372322,35.049,-2044.85102812,-2058.6355183231,-2071.083414356,-1896.723136107
gdb_27473,c1cc(nc(=O)nc1)O,2.59459,1.76956,1.18691,4.8915,67.82,-0.2583,-0.0928,0.1655,979.2035,0.090977,-452.792554,-452.78564,-452.784696,-452.824013,26.172,-1418.623401498,-1425.839127489,-1432.950059477,-1328.349956758
gdb_113959,OCC1CN1CC1CN1,3.72652,0.88845,0.834,3.2821,79.42,-0.2288,0.0615,0.2903,1457.3517,0.182824,-420.33081,-420.321369,-420.320425,-420.366195,34.647,-1891.689258909,-1904.428319118,-1916.283219146,-1750.651591087
gdb_50849,N=C(CN1CC1)OC=O,2.51368,1.0959,0.84415,3.6224,72.63,-0.2571,-0.0256,0.2315,1355.6481,0.134738,-455.129652,-455.120613,-455.119669,-455.164653,31.564,-1629.470190552,-1638.906670894,-1648.389586902,-1514.677459146
gdb_111149,CCC1C2CC1C21CC1,3.67938,1.04521,0.95193,0.1662,91.41,-0.2628,0.0956,0.3584,1372.4238,0.206326,-351.08738,-351.078728,-351.077784,-351.120571,34.549,-2172.81893849,-2187.8320913151,-2200.872983353,-2017.90579166
gdb_33308,C#CC#CC1=NCCO1,8.08744,0.67792,0.63043,1.2908,92.31,-0.2439,-0.0591,0.1848,1681.3627,0.100455,-399.505677,-399.497336,-399.496392,-399.539618,29.394,-1523.885526212,-1531.0956046221,-1538.799532615,-1429.0482085151
gdb_125388,Cc1coc2c1cno2,3.46744,1.60236,1.10341,3.8773,68.51,-0.2305,-0.0113,0.2192,1022.5256,0.10247,-436.680326,-436.673505,-436.672561,-436.71157,26.05,-1496.8034927901,-1504.966757371,-1512.670685364,-1400.017759648
gdb_76461,CC1N(C)C1(C=O)C=O,2.21127,1.3424,1.20386,2.8,75.52,-0.2386,-0.0469,0.1917,1151.816,0.143848,-439.0735,-439.063722,-439.062778,-439.107864,34.803,-1742.8384765281,-1752.700407972,-1762.776319985,-1621.268647922
gdb_36008,C#CCC(C#N)C1CC1,2.55058,1.0741,0.81173,4.0625,81.99,-0.2732,0.0305,0.3037,1410.2417,0.145993,-364.7796,-364.770139,-364.769195,-364.814588,34.284,-1831.7652869541,-1841.827393769,-1851.903305782,-1711.0990713081
gdb_68758,CC12CC1(O)C(=O)OC2,2.53549,1.72947,1.25651,3.4185,68.51,-0.257,0.0021,0.2591,1017.7954,0.135245,-458.996768,-458.988382,-458.987437,-459.029419,31.664,-1706.9593944351,-1716.806265663,-1726.2885541621,-1591.052207045
gdb_125617,Cc1cc([nH]n1)CCO,5.18479,0.74103,0.6896,2.1536,79.31,-0.2303,0.0292,0.2595,1650.5929,0.159754,-419.234225,-419.224639,-419.223695,-419.269941,33.887,-1831.423922058,-1842.2948879741,-1852.963795992,-1703.964921487
gdb_19074,C1C2OC3CN(C3)C12,3.67249,2.52839,2.12531,0.2638,66.5,-0.2082,0.0875,0.2956,713.7488,0.145201,-363.793512,-363.787781,-363.786836,-363.822872,24.569,-1607.6673903471,-1619.18029797,-1628.663213978,-1492.340648782
gdb_71198,OC12CN3C(C13)C2C=O,2.69214,1.71301,1.39453,1.8036,67.37,-0.235,-0.0395,0.1956,946.5361,0.123156,-437.814272,-437.80666,-437.805716,-437.846614,29.074,-1580.5131933901,-1589.9572038401,-1598.847123843,-1471.045503358
gdb_24692,c1cncc2c1OCC2,3.7884,1.56074,1.12228,2.8872,77.53,-0.2337,-0.0086,0.2251,1030.8863,0.128646,-400.820326,-400.813719,-400.812774,-400.851716,25.627,-1720.9879856391,-1731.0632701431,-1739.952562637,-1611.178930711
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_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_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_97621,CCC#CC(CC)C#C,2.9129,0.70104,0.58815,0.6509,94.61,-0.2453,0.0409,0.2862,1970.7192,0.179092,-349.903028,-349.89175,-349.890806,-349.942212,39.528,-2057.479019236,-2069.0672279391,-2080.922127967,-1919.697495615
gdb_90425,CN1CC2C(O)C(=O)C12,2.39809,1.58022,1.2161,3.5538,73.37,-0.2211,-0.0303,0.1908,1080.8341,0.146851,-439.044549,-439.036014,-439.035069,-439.078065,31.769,-1724.6714634691,-1735.3133886001,-1745.388673104,-1602.569507231
gdb_72792,CC12CCCC=C1CO2,2.5792,1.64178,1.2587,1.6803,84.35,-0.2332,0.0204,0.2536,1088.5655,0.183896,-387.086817,-387.078687,-387.077743,-387.118946,32.665,-2036.1324180741,-2049.6953976001,-2061.550297628,-1893.6677947861
gdb_113344,OCC1CC1(CO)C#C,2.60533,1.00148,0.82714,1.6562,79.35,-0.2515,0.0406,0.2921,1421.6823,0.156356,-422.962791,-422.952514,-422.95157,-422.998321,37.223,-1821.9717539911,-1832.4097386971,-1843.078646715,-1694.756226912
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_63950,CC1(C)OC2CCC1C2,2.61519,1.64168,1.48607,1.4003,83.8,-0.2332,0.0799,0.3131,1050.4651,0.207728,-388.317973,-388.309777,-388.308833,-388.349912,34.141,-2180.842268564,-2196.140937984,-2209.181830022,-2024.887456794
gdb_57825,CN(C)C(=O)C#CC#C,4.22182,0.75233,0.64372,3.6553,93.81,-0.2479,-0.0559,0.192,1675.2022,0.121276,-400.71811,-400.707979,-400.707034,-400.753731,34.967,-1656.846525695,-1664.7104684831,-1673.599760977,-1549.692461346
gdb_63476,CC1(C)CC1(C)CC#N,3.0392,1.03646,0.90431,4.2059,87.06,-0.2746,0.037,0.3116,1382.3753,0.191911,-367.229133,-367.218655,-367.21771,-367.264349,38.834,-2113.1660504231,-2126.1441915611,-2138.591460085,-1965.9009832851
gdb_74230,C1CC(=CC(=O)OC1)N,2.31472,1.58899,1.04324,6.2561,77.21,-0.2182,-0.0149,0.2033,1144.7951,0.149734,-439.131424,-439.123197,-439.122252,-439.164163,31.777,-1779.186307844,-1790.021505747,-1800.096790251,-1656.596777113
gdb_51622,O=CNC1CC2(CO2)C1,5.47313,0.75751,0.74939,1.8609,74.99,-0.2529,0.0261,0.279,1517.7222,0.147102,-439.076438,-439.067833,-439.066888,-439.110878,31.626,-1744.68209797,-1755.2800974711,-1765.355381975,-1623.159960048
gdb_16973,C1CC23CC(C=C2)C13,3.87119,2.25911,2.14278,0.1893,76.84,-0.2158,0.0129,0.2288,747.4554,0.155977,-310.561179,-310.555327,-310.554382,-310.590502,25.803,-1747.156365957,-1759.483152753,-1769.559064766,-1625.6850562641
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_89908,CC1CC2(CC=O)CN12,4.45272,0.874,0.81727,2.2713,80.07,-0.2384,-0.0261,0.2123,1449.7912,0.169385,-403.116446,-403.107292,-403.106348,-403.151228,33.702,-1906.1207108911,-1918.1519409481,-1929.413844971,-1771.6982429471
gdb_37503,C1C2C3C4C=CC3C1N24,3.75806,2.0135,1.7605,1.4622,78.31,-0.2263,0.0072,0.2335,825.3119,0.152395,-364.766393,-364.760879,-364.759934,-364.795806,24.947,-1823.4777755911,-1836.0166604291,-1846.091944933,-1699.3131972701
gdb_73676,OC12COCC1CC=C2,2.23947,1.9036,1.42417,2.2793,75.41,-0.2431,0.011,0.2541,991.8582,0.161318,-423.040527,-423.032931,-423.031987,-423.072575,30.357,-1870.7517936151,-1882.8721299501,-1893.541037968,-1741.351280198
gdb_66415,CC12C(C=O)N1CC2=O,2.25273,1.71796,1.37759,3.445,71.49,-0.2488,-0.0604,0.1884,1000.3608,0.121869,-437.863952,-437.85543,-437.854486,-437.897187,30.839,-1611.68784051,-1620.5608177701,-1629.4507377731,-1502.780516015
gdb_831,CCC(F)(F)F,5.21686,2.75151,2.72562,2.0586,35.84,-0.3543,0.0922,0.4465,529.7582,0.080927,-416.814878,-416.80872,-416.807775,-416.84483,21.285,-1014.6864455631,-1020.598207852,-1026.5244028481,-944.785080508
gdb_123851,C1Cc2c(non2)C=C1,3.61108,1.60428,1.14157,4.686,73.61,-0.2526,-0.0502,0.2025,1003.2601,0.115523,-416.79353,-416.787081,-416.786137,-416.824383,25.476,-1555.569083131,-1564.854333804,-1573.151257802,-1451.8004298371
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_21387,c1c2cn[nH]c2[nH]n1,5.69825,2.16915,1.57109,2.3663,60.32,-0.2308,0.0013,0.2321,723.2513,0.088595,-373.703881,-373.698171,-373.697227,-373.733447,21.785,-1242.629089813,-1249.711156387,-1256.229719879,-1160.190722447
gdb_59376,CC(C)N1CC(C1)C#N,4.07026,0.83355,0.75728,3.7642,85.09,-0.2335,0.0249,0.2583,1548.005,0.182098,-383.269331,-383.259739,-383.258795,-383.303942,35.401,-1989.7864858611,-2002.4314197201,-2014.286319748,-1848.519149745
gdb_78828,OC1C2C3C(C#N)C1N23,2.86495,1.72501,1.31769,3.1676,68.06,-0.2741,0.0181,0.2922,943.9238,0.11391,-416.751938,-416.744736,-416.743792,-416.7836,27.527,-1529.4697288031,-1538.282465199,-1546.579389197,-1426.2087302901
gdb_105118,OCC1(CO1)C1COC1,3.44325,1.09827,0.95158,1.8224,70.3,-0.2498,0.0678,0.3176,1255.1441,0.158806,-460.108179,-460.09944,-460.098495,-460.14214,32.188,-1776.5281797201,-1787.9306457591,-1798.5989262681,-1648.072067348
gdb_108900,CCC1=CC(CC1)C=O,3.62553,0.83518,0.7555,3.3874,87.25,-0.2357,-0.0216,0.214,1573.5598,0.181944,-387.123989,-387.114444,-387.1135,-387.159518,34.445,-2059.4581826221,-2072.1332369131,-2083.988136941,-1919.1270899341
gdb_94336,CC1OCC11NC1C#N,2.75721,1.23196,1.07358,4.0764,73.5,-0.2635,0.0046,0.2681,1169.0542,0.135264,-417.971231,-417.9626,-417.961656,-418.005022,31.327,-1666.735440026,-1676.4285715491,-1685.911487557,-1551.439446402
gdb_73015,OC12CCC1C21CCO1,2.84435,1.52636,1.23578,2.2454,75.72,-0.2159,0.0657,0.2817,1071.2098,0.159336,-422.97007,-422.962051,-422.961107,-423.002546,31.395,-1826.5393920021,-1838.39429203,-1849.063200048,-1697.407452437
gdb_114642,CCC1CC2CC1C2=O,2.83479,1.25169,1.10482,2.8829,82.01,-0.2311,-0.0013,0.2298,1217.0334,0.183893,-387.10376,-387.09544,-387.094495,-387.136718,32.504,-2046.7643030611,-2060.2080558771,-2072.062328396,-1904.819884734
gdb_80673,CC1C2CC(C3CN3)N12,3.06195,1.18016,1.05649,1.3842,82.83,-0.2256,0.075,0.3006,1239.2527,0.183922,-383.188708,-383.180218,-383.179274,-383.222092,32.846,-1939.1948277541,-1952.5312765311,-1964.386176559,-1797.157538095
gdb_122715,C(COC=NCC=O)O,5.15604,0.50084,0.47775,3.5728,75.22,-0.2465,-0.0249,0.2215,2223.4715,0.143995,-476.212318,-476.201906,-476.200962,-476.250792,34.605,-1693.272168127,-1702.735631356,-1712.811543369,-1574.025377839
gdb_11883,C1CC2(CC2)NC1=O,4.47476,1.57759,1.32408,3.75,69.31,-0.2312,0.0363,0.2675,943.4712,0.14364,-363.899108,-363.89192,-363.890976,-363.93057,27.942,-1673.9298307111,-1684.528457721,-1694.012001238,-1559.9221130641
gdb_6044,C[NH2+]C(C)(C)C([O-])=O,2.92606,1.62797,1.37016,4.8998,67.25,-0.2448,0.0226,0.2674,998.4762,0.164343,-402.23442,-402.225231,-402.224286,-402.267817,33.833,-1747.3226558421,-1758.4421153221,-1769.11102334,-1620.9021826661
gdb_73973,CC1=C2C3OC3C2CC1,2.80979,1.60273,1.17574,1.5293,82.79,-0.2256,0.0085,0.234,1088.1732,0.159667,-385.839987,-385.83226,-385.831316,-385.872053,30.446,-1881.5869915181,-1893.6257516831,-1904.294659701,-1752.453796935
gdb_100912,CCC(C)C(CC)C=O,2.15508,0.9961,0.72905,2.78,90.12,-0.2426,-0.0164,0.2262,1659.7717,0.225524,-389.514321,-389.502521,-389.501577,-389.55262,41.682,-2303.7097857821,-2318.5240182541,-2332.750902302,-2138.3749694801
gdb_66737,CC12C3C4C1CN=C2N34,2.49587,2.40801,1.78754,3.9769,75.52,-0.2022,-0.0504,0.1518,841.0659,0.13626,-380.730313,-380.723581,-380.722637,-380.760907,27.832,-1652.2330795271,-1663.1184781501,-1672.601394158,-1535.1869633021
gdb_107001,CC1C(O)C2(CO)CN12,2.94658,1.24636,1.04552,1.9801,75.06,-0.2335,0.0585,0.292,1213.2661,0.169595,-440.230681,-440.221038,-440.220094,-440.265169,35.671,-1841.1283487431,-1852.8520993901,-1864.114003413,-1706.265369481
gdb_84124,CC1C=C(C)CC1(C)C,2.28394,1.31858,1.0507,0.2568,94.89,-0.2234,0.0329,0.2564,1333.005,0.227702,-352.389949,-352.379752,-352.378808,-352.424029,40.023,-2362.341089197,-2378.1618461051,-2392.388730153,-2194.6148360961
gdb_70023,CC12NC1C1CCOC21,3.13831,1.54483,1.33864,2.3677,78.07,-0.2149,0.0745,0.2894,1041.0005,0.173051,-403.111205,-403.103497,-403.102553,-403.143115,30.744,-1902.831936222,-1915.7705442931,-1927.032448316,-1766.6072624301
gdb_49825,O=CC1CC(=O)C11CN1,2.65851,1.35503,1.00169,1.346,72.33,-0.2509,-0.0447,0.2063,1148.89,0.1224,-437.866559,-437.858123,-437.857179,-437.900594,30.357,-1613.3237564731,-1622.250699507,-1631.14061951,-1504.918439178
gdb_64634,CC1(N=CNC1=N)C#N,2.28871,1.65413,1.41687,6.5631,71.89,-0.2584,-0.0312,0.2272,984.1867,0.11333,-413.021146,-413.012864,-413.01192,-413.053998,30.427,-1537.525061836,-1545.659461003,-1553.956385001,-1434.650608867
gdb_86766,CC1NC(CC#C)C1=O,3.32369,0.95037,0.80243,2.3334,79.44,-0.2432,-0.0302,0.213,1434.296,0.145057,-401.912232,-401.902698,-401.901754,-401.947297,34.482,-1778.3172078791,-1788.332879028,-1798.408791041,-1657.443286754
gdb_102895,COC(CCC#C)C#N,3.05157,0.79008,0.64997,3.0958,79.67,-0.2688,0.0121,0.2809,1675.2776,0.14454,-401.916494,-401.906172,-401.905227,-401.952661,35.829,-1780.9916512371,-1790.5128452941,-1800.588129798,-1660.80924503
gdb_60591,CC(C1CO1)C1COC1,3.49297,0.97365,0.83728,2.1062,78.01,-0.2451,0.0733,0.3184,1409.1964,0.18188,-424.17768,-424.168406,-424.167462,-424.212656,33.593,-1956.4739155781,-1969.318397299,-1981.1732973271,-1815.539786741
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_124418,CC(C#N)C1=CNN=N1,3.37556,1.20621,0.94377,2.139,70.39,-0.271,-0.0162,0.2548,1183.6058,0.114133,-413.006183,-412.998117,-412.997173,-413.039788,28.814,-1528.1356446691,-1536.40558578,-1544.702509778,-1425.733705977
gdb_36552,C#CCCC#CC1CN1,8.34581,0.48398,0.47365,1.2798,90.58,-0.2341,0.0281,0.2622,2253.3905,0.146067,-364.72293,-364.713056,-364.712112,-364.759994,34.583,-1796.2043519241,-1806.0072975221,-1816.083209535,-1676.8408449621
gdb_91135,CC1OC2C3OCC3C12,2.66037,1.78268,1.51908,2.9842,73.81,-0.2335,0.0526,0.2861,961.0497,0.160291,-422.951124,-422.943733,-422.942789,-422.983037,29.284,-1814.650606488,-1826.8995821681,-1837.568490186,-1685.165379356
gdb_131599,c1nncn1C(=O)CO,4.66683,1.04198,0.85637,5.0886,64.11,-0.2731,-0.0619,0.2111,1240.6858,0.100954,-470.020423,-470.01236,-470.011416,-470.053874,28.08,-1412.666458561,-1420.049101946,-1427.753029939,-1316.649423944
gdb_113372,CCC1(CC)OC1CO,2.51269,1.02166,0.84809,2.0819,81.84,-0.2586,0.0716,0.3302,1484.7963,0.203439,-425.411227,-425.400394,-425.39945,-425.447612,39.347,-2102.6841400871,-2116.3274407651,-2129.368332803,-1949.263209659
gdb_23317,ON=C1CN2CC2C=C1,3.54835,1.26929,1.07643,1.0848,80.74,-0.2182,-0.0372,0.181,1122.6219,0.137518,-417.950653,-417.943117,-417.942173,-417.982577,29.771,-1653.822559824,-1664.202813702,-1673.68572971,-1537.355006897
gdb_36602,N#CCCC12CC(C1)O2,5.2793,0.79173,0.77702,4.7119,77.17,-0.2498,0.0356,0.2854,1470.5692,0.14739,-401.900446,-401.89215,-401.891206,-401.93429,30.856,-1770.921386805,-1781.7139140961,-1791.789826109,-1649.281277191
gdb_13292,C1C(CO1)OCCO,5.01928,0.97279,0.95234,2.3186,64.79,-0.253,0.0648,0.3178,1263.4975,0.152906,-422.033176,-422.024564,-422.02362,-422.067871,29.848,-1633.3111731411,-1643.90415257,-1653.980692092,-1514.44277078
gdb_84573,OC1C=CC2C3CC3C12,2.62516,1.89785,1.45479,1.185,78.84,-0.2403,0.0159,0.2562,956.3961,0.161282,-385.857375,-385.85008,-385.849136,-385.888749,29.945,-1892.49811801,-1904.8079620631,-1915.476870081,-1762.930687199
gdb_68673,CC12CC(COC1)C2=O,2.32467,1.80427,1.41447,1.9923,75.12,-0.2356,-0.0132,0.2224,1004.7315,0.160096,-423.036205,-423.02818,-423.027236,-423.068441,31.106,-1868.0396997171,-1879.8908346911,-1890.5597427091,-1738.7571579921
gdb_100118,CCC(C)(C)OC1CC1,2.33695,1.09748,0.97194,1.0234,89.35,-0.2349,0.0809,0.3158,1429.9797,0.225867,-389.479496,-389.468574,-389.46763,-389.515465,41.27,-2281.856784857,-2297.2219702311,-2311.448854279,-2115.0598725851
gdb_48786,O=CC12OC1CC1OC21,3.08055,1.5181,1.26995,3.2869,65.36,-0.2644,-0.0452,0.2192,986.7013,0.11184,-457.732719,-457.725637,-457.724693,-457.764345,27.138,-1541.6088904081,-1550.496927884,-1558.793851882,-1438.429468065
gdb_56191,CC(=O)CNC1COC1,3.82952,0.85264,0.76874,3.8455,75.79,-0.2244,-0.0204,0.204,1523.8213,0.169137,-440.267,-440.25711,-440.256166,-440.303717,34.482,-1863.918848114,-1875.487604038,-1886.749508061,-1730.4545864131
gdb_61068,OC(C=O)C1OCC=C1,2.98727,1.19063,1.12397,2.2559,69.74,-0.2413,-0.0367,0.2046,1146.3605,0.13467,-458.966591,-458.958109,-458.957165,-459.000448,30.756,-1688.0230553421,-1697.809685706,-1707.292601714,-1572.872643806
gdb_36574,C#CCOC(C#N)C#N,2.69069,0.94975,0.7341,4.3331,70.51,-0.2918,-0.0487,0.2431,1438.1603,0.086042,-415.55687,-415.547605,-415.546661,-415.592122,31.308,-1407.4054231051,-1413.146502946,-1420.257434934,-1319.7681436741
gdb_108482,COC12CCC1CC2O,2.0573,1.68611,1.23515,1.3698,77.79,-0.2299,0.0634,0.2934,1126.4938,0.181477,-424.187624,-424.178396,-424.177452,-424.221518,34.909,-1962.7138650741,-1975.5872122091,-1987.442112237,-1821.100771499
gdb_113947,CCN1CC1CC1CC1,3.40539,0.78393,0.70474,1.1147,91.15,-0.2199,0.0868,0.3067,1732.4541,0.216955,-368.370422,-368.360457,-368.359513,-368.406085,37.247,-2201.48354961,-2216.5607083531,-2230.194596396,-2041.128017223
gdb_3660,Cc1cn[nH]c1N,3.71752,3.2589,1.76252,3.2758,59.52,-0.2015,0.0381,0.2396,692.6603,0.115439,-320.778723,-320.771681,-320.770737,-320.809729,25.202,-1341.702720769,-1349.726050843,-1357.431233854,-1249.546749029
gdb_68728,CC12OC1(C#N)C1NC21,2.50991,1.67611,1.32012,5.0353,70.4,-0.2619,-0.0036,0.2583,988.3722,0.111873,-416.743548,-416.73585,-416.734906,-416.775681,29.169,-1524.204928293,-1532.706420225,-1541.003344223,-1421.239486519
gdb_31342,c1cn2c(c1CO)CC2,3.29452,1.22994,0.95805,2.19,81.75,-0.1971,0.0518,0.2489,1233.453,0.149013,-401.940802,-401.932406,-401.931462,-401.975409,30.604,-1796.2451400091,-1806.9749164,-1817.050828413,-1675.0838197621
gdb_46786,O=C1CC2CC(CN1)O2,2.90221,1.5986,1.24266,3.4856,71.59,-0.2374,0.0298,0.2673,1022.2968,0.150678,-439.109042,-439.101669,-439.100725,-439.141105,28.845,-1765.1414014061,-1776.5124919951,-1786.588404008,-1642.127674591
gdb_3286,O=C1OC2COC12,5.99381,2.68968,2.19254,4.0174,46.31,-0.2661,-0.0177,0.2484,576.5072,0.079194,-380.374978,-380.369729,-380.368784,-380.404115,19.082,-1125.1619150491,-1131.644710528,-1137.570278015,-1052.045821387
gdb_40770,C1CN1C1COC11CC1,2.87898,1.32668,1.02271,2.4236,79.75,-0.2251,0.0771,0.3022,1211.6667,0.170391,-403.072717,-403.064258,-403.063314,-403.106455,32.166,-1878.68036983,-1891.147718642,-1902.409622665,-1743.60278249
gdb_56130,C(CC(=O)N)C(=O)C=O,5.09937,0.64503,0.58828,4.2065,67.23,-0.25,-0.0928,0.1572,1768.231,0.120448,-475.070937,-475.060762,-475.059817,-475.108442,33.921,-1604.8969381121,-1612.732015486,-1621.62130798,-1498.4130533751
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_74450,CC1=CC2(O)CCC2C1,2.70605,1.38252,1.16564,1.913,84.64,-0.2348,0.0179,0.2528,1171.4997,0.182836,-387.104661,-387.096089,-387.095144,-387.137373,34.107,-2047.3296886701,-2060.6153092181,-2072.469581737,-1905.2309031291
gdb_46329,O=C1NCC11CCCO1,3.0413,1.33911,1.21714,3.6492,72.6,-0.2297,0.0294,0.2591,1092.0837,0.149072,-439.112568,-439.104432,-439.103488,-439.146315,30.103,-1767.3539981401,-1778.246299362,-1788.322211375,-1645.396996481
gdb_51130,O=COC12CC1C1OC21,4.55944,1.04231,0.98042,2.7144,65.51,-0.2526,-0.0052,0.2474,1178.4257,0.11056,-457.690488,-457.682956,-457.682012,-457.723137,28.219,-1515.1085578291,-1523.714216255,-1532.011140253,-1412.5710771931
gdb_62152,OC(COC=O)CC#C,5.12623,0.69452,0.63773,4.7844,72.32,-0.2718,0.013,0.2848,1669.946,0.132472,-458.945999,-458.93605,-458.935106,-458.981781,34.816,-1675.101390014,-1683.967464675,-1693.450380683,-1561.158933303
gdb_107979,COC12CC3C1OC23C,2.68777,1.45815,1.37767,2.2852,75.81,-0.2242,0.0851,0.3093,1068.8092,0.157042,-422.930954,-422.922355,-422.921411,-422.964149,32.518,-1801.9937499581,-1813.484694766,-1824.153602784,-1673.3129893641
gdb_76987,CC1C(C=O)C2CC12O,2.75984,1.39255,1.16804,1.3663,75.61,-0.2383,-0.0232,0.2151,1110.3694,0.157052,-423.001824,-422.992641,-422.991697,-423.035537,34.185,-1846.4653127881,-1857.58979234,-1868.258700358,-1718.109601856
gdb_71031,CC12NC34CCN(C13)C24,3.86315,1.64102,1.36275,1.195,79.26,-0.2127,0.0644,0.2772,982.9299,0.161109,-381.94463,-381.937643,-381.936699,-381.975483,29.188,-1786.3763059661,-1798.878795282,-1809.5477033,-1656.1217528
gdb_19680,O=CC1C2C3C1CN23,5.85953,1.53353,1.44081,2.2299,65.43,-0.252,-0.0258,0.2261,861.8352,0.119645,-362.594994,-362.588728,-362.587784,-362.625619,24.021,-1483.438178599,-1492.8382634191,-1501.135814926,-1382.276197691
gdb_108958,COC1=NC2C(O)C2N1,3.40936,1.27571,1.21259,0.6932,68.58,-0.2118,0.044,0.2558,1088.3963,0.136817,-455.130298,-455.121979,-455.121035,-455.163231,30.991,-1629.875561366,-1639.7638481881,-1649.246764196,-1513.785141348
gdb_15739,N=C(NC=O)C1CN1,5.7475,1.16118,1.01879,3.9653,64.88,-0.2464,-0.0251,0.2213,1106.8126,0.119557,-395.968076,-395.960084,-395.95914,-396.00185,27.727,-1419.999528735,-1428.315278003,-1436.61282951,-1320.19735983
gdb_68473,CC12CC(CCC=C1)O2,2.73412,1.70244,1.29634,1.3866,83.03,-0.236,0.0141,0.25,1062.6134,0.184121,-387.09133,-387.083389,-387.082444,-387.123147,32.442,-2038.9643661911,-2052.6459449181,-2064.500217437,-1896.3039600951
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_74045,CC1=C2COCC2CC1,2.65241,1.51448,1.02638,1.8041,85.74,-0.2249,0.0214,0.2463,1199.8444,0.184421,-387.111658,-387.103334,-387.10239,-387.144539,31.969,-2051.720369143,-2065.1616119231,-2077.016511951,-1909.7276326231
gdb_93886,CC1COC(C)C1C=O,1.90422,1.6986,1.03099,2.3827,78.71,-0.2422,-0.0241,0.2181,1220.698,0.18129,-424.246716,-424.237052,-424.236107,-424.281661,35.058,-1999.7946269021,-2012.394380113,-2024.248652632,-1858.841045286
gdb_102880,CN=C(NCC#N)OC,2.65578,0.91558,0.69678,2.8394,76.98,-0.2365,0.0145,0.251,1576.5621,0.145958,-435.274178,-435.263667,-435.262723,-435.311113,35.399,-1707.890617791,-1717.291957629,-1727.367869642,-1587.573924658
gdb_124490,CC(C)c1c(cno1)N,2.47421,1.31574,1.05512,3.7846,78.97,-0.2089,0.0003,0.2092,1226.7611,0.159047,-419.206835,-419.197423,-419.196479,-419.241513,34.386,-1814.2364505481,-1825.2166030301,-1835.8855110481,-1686.1260956351
gdb_49576,O=CC1C2CC2C1C#C,2.00102,1.67932,1.0964,3.0198,77.89,-0.2407,-0.027,0.2137,1123.3399,0.134382,-384.628078,-384.619637,-384.618692,-384.661766,31.52,-1748.9548067511,-1758.768420002,-1768.250708501,-1634.210393538
gdb_84421,CC1C(O)C=CC1C=O,2.26305,1.45974,1.16959,3.7482,77.31,-0.2377,-0.0303,0.2073,1131.5457,0.158154,-423.042087,-423.032938,-423.031994,-423.076107,33.782,-1871.7307076551,-1882.876522513,-1893.545430531,-1743.567641986
gdb_107211,COC12CC1C1OC1C2,3.85498,1.27771,1.142,1.2285,74.23,-0.249,0.0768,0.3258,1116.1641,0.159245,-422.988619,-422.980734,-422.97979,-423.02086,30.998,-1838.1790564431,-1850.1180426771,-1860.786950695,-1708.8996522631
gdb_78439,CC1C2C1C1OC2C1=O,3.20008,1.43814,1.24516,3.122,71.49,-0.247,-0.0074,0.2396,1046.2887,0.136143,-421.78792,-421.780615,-421.77967,-421.819492,28.951,-1712.5812475661,-1723.1070835321,-1732.5893720311,-1596.2530016371
gdb_49642,O=CN1C2CC3CC1C23,3.34442,1.49836,1.32953,4.1391,76.75,-0.2335,0.0219,0.2554,1001.4096,0.149771,-401.926578,-401.919583,-401.918638,-401.958327,27.673,-1787.319451993,-1798.928368493,-1809.003652997,-1664.364711024
gdb_34875,C#CC1C2OC2C11CC1,2.2701,1.75018,1.21122,2.0017,78.33,-0.2484,0.0403,0.2886,1055.828,0.1342,-384.593121,-384.585126,-384.584182,-384.625585,31.18,-1727.018974638,-1737.1124569031,-1746.595372911,-1611.506490409
gdb_11480,OCC1CCC(O)C1,3.42644,1.40754,1.29645,1.0477,70.41,-0.2538,0.0707,0.3245,1040.3501,0.177943,-386.14835,-386.139808,-386.138864,-386.181664,31.987,-1841.9171275561,-1854.331765612,-1865.594297144,-1709.067197166
gdb_99430,C#CC(CO)(C#N)C#N,1.75259,1.48896,1.30372,5.6371,68.47,-0.3114,-0.0169,0.2945,1080.5644,0.085739,-415.565198,-415.555451,-415.554507,-415.600227,32.976,-1412.6313180571,-1418.0699385601,-1425.180870548,-1324.8541041191
gdb_99444,NCC(C#N)C#CC#N,3.37473,0.72705,0.61433,4.9057,80.72,-0.2737,-0.0607,0.213,1690.6941,0.100813,-395.713656,-395.704294,-395.70335,-395.748769,31.976,-1493.519110684,-1500.087874896,-1507.791802889,-1399.057043369
gdb_119526,COCC12CC1C=CC2,4.05186,0.98825,0.89094,0.9639,84.54,-0.2258,0.0235,0.2492,1382.6268,0.182723,-387.076834,-387.068072,-387.067128,-387.11061,33.261,-2029.8679957271,-2043.034389565,-2054.889289593,-1888.436879762
gdb_12696,CN1CCN(C1=O)C,3.35014,2.01057,1.30559,3.636,70.3,-0.2248,0.0631,0.2879,951.5791,0.155286,-381.174468,-381.16616,-381.165215,-381.207063,29.538,-1697.773917693,-1708.557659858,-1718.633571871,-1577.483579938
gdb_90898,CC1OC2C3OC1(C)C23,2.38264,2.10502,1.49216,2.0709,73.58,-0.2145,0.0741,0.2886,954.7593,0.158717,-422.989433,-422.981678,-422.980734,-423.021095,31.254,-1838.6898487691,-1850.710411173,-1861.379319191,-1709.047116878
gdb_119871,CC1CCC=C1CCO,2.88048,0.95057,0.77639,1.2602,88.5,-0.2266,0.0279,0.2545,1540.7962,0.205799,-388.306749,-388.296779,-388.295835,-388.342042,36.927,-2173.7991075481,-2187.9845760021,-2201.02546804,-2019.9489609641
gdb_30460,CN=C1OC=C(C)C=N1,4.8058,1.06945,0.88438,4.6269,83.69,-0.2205,-0.0603,0.1601,1311.2487,0.135234,-418.03332,-418.024549,-418.023605,-418.067343,31.384,-1705.696846327,-1715.30212659,-1724.785042598,-1590.546434791
gdb_109926,CCC1C(C)CC1(C)C,1.95009,1.30005,1.0246,0.0528,95.57,-0.2695,0.0745,0.3439,1405.8273,0.250565,-353.564469,-353.55349,-353.552546,-353.599573,42.247,-2471.511339963,-2488.6184903211,-2504.031366379,-2291.0566943061
gdb_124026,C1OC11CN2N=CN=C12,4.5473,1.36755,1.14033,3.3091,68.44,-0.2626,-0.0004,0.2622,1014.0859,0.103149,-432.816043,-432.80942,-432.808476,-432.847437,24.725,-1421.092021904,-1429.378905758,-1437.082833751,-1324.0402249461
gdb_9824,CCC(=O)C1(CC1)C,3.68464,1.42281,1.13917,2.5862,75.88,-0.2393,-0.0064,0.2329,1120.9038,0.175043,-349.025497,-349.016297,-349.015353,-349.059636,33.743,-1901.501617142,-1913.503981785,-1924.766513317,-1769.425405349
gdb_21454,c1c[nH]nc1NC=N,5.92279,1.45509,1.16811,1.265,67.34,-0.2036,0.0171,0.2207,958.8304,0.110728,-374.92573,-374.918845,-374.917901,-374.957066,25.587,-1381.49871404,-1389.620563027,-1397.325118529,-1286.800075832
gdb_84045,CC1C=C(C#C)C2CC12,3.35364,1.19333,0.9783,0.8427,91.46,-0.2194,-0.0183,0.2011,1247.7587,0.159096,-348.728381,-348.720005,-348.719061,-348.76101,33.11,-1948.2290748271,-1959.8612091601,-1970.530117178,-1819.7051914831
gdb_3281,O=C1CN2CCC12,5.30661,2.59558,2.0623,2.0233,57.07,-0.2343,-0.0308,0.2035,640.4692,0.114101,-324.542706,-324.536795,-324.535851,-324.572674,22.067,-1354.475038955,-1363.208709217,-1370.913892228,-1262.027903039
gdb_12822,CC12CN1CCOC2,3.33438,2.03848,1.62,0.4193,71.13,-0.2183,0.0885,0.3068,873.9614,0.166997,-365.038114,-365.030746,-365.029802,-365.069328,28.93,-1760.814726851,-1773.0775077291,-1783.747043256,-1633.2804252
gdb_91879,CC1CC2OC2C(=N)O1,2.38712,1.71345,1.09655,3.9183,73.83,-0.2651,-0.0002,0.265,1109.3425,0.1484,-439.08617,-439.07818,-439.077236,-439.118827,30.596,-1750.7890155581,-1761.772933094,-1771.8488451071,-1628.1480290891
gdb_75129,C1C(=O)OCOC(=N1)N,3.30784,1.34036,1.05563,3.8274,63.63,-0.2421,0.001,0.2432,1091.2409,0.114197,-491.121482,-491.113666,-491.112722,-491.154123,29.165,-1488.010209173,-1496.436400025,-1504.7333240231,-1384.851494627
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_2699,COCCCC#C,14.94312,0.85616,0.82644,1.4662,67.59,-0.2551,0.0568,0.3119,1353.7607,0.145784,-309.675176,-309.666397,-309.665453,-309.708791,29.958,-1585.862707615,-1595.462967806,-1604.947138832,-1475.955761283
gdb_83861,OC1C2OCCC(=O)C12,2.31182,1.74519,1.33376,3.0492,68.67,-0.2397,-0.0193,0.2204,996.5204,0.136787,-458.961116,-458.953542,-458.952598,-458.993184,29.66,-1684.5874435671,-1694.9438521031,-1704.4267681111,-1568.31441843
gdb_3591,C1C2OC3CC3C12,4.95692,3.1648,2.57216,1.4066,58.88,-0.2316,0.0819,0.3135,581.0011,0.126954,-308.478846,-308.473549,-308.472605,-308.507511,21.918,-1463.006485559,-1473.0146266,-1481.312805616,-1363.364331449
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_128467,COC(C)C1=CON=C1,3.76839,1.0152,0.84859,3.9851,73.9,-0.2527,-0.0071,0.2456,1356.4974,0.146744,-439.067654,-439.058697,-439.057753,-439.102355,31.842,-1739.1700589141,-1749.547175247,-1759.62308726,-1617.8117008411
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_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_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_55321,CC(=O)C1NCC1C#N,2.09741,1.55708,1.0836,5.4009,73.07,-0.2426,-0.0233,0.2193,1145.1881,0.134978,-418.00944,-418.000358,-417.999414,-418.044069,32.056,-1690.711931407,-1700.122056371,-1709.604972379,-1575.941790325
gdb_51942,C(C=O)C#CCOC=O,5.67459,0.4889,0.46977,2.3104,73.25,-0.2647,-0.0411,0.2235,2182.0456,0.108596,-457.754739,-457.744765,-457.743821,-457.793421,31.979,-1555.426638588,-1562.4999200361,-1570.796844034,-1456.6749197491
gdb_70587,OC12CC1CCN1CC21,2.51074,1.70146,1.38376,1.8504,77.53,-0.2197,0.0788,0.2985,1021.2252,0.172758,-403.10736,-403.099707,-403.098763,-403.138835,31.873,-1900.4191641171,-1913.3922851831,-1924.654189206,-1763.9215239101
gdb_103135,CC1CC(=O)C1(O)CO,2.28086,1.47932,1.10409,2.2274,71.85,-0.2331,-0.0349,0.1982,1160.8573,0.157071,-460.167709,-460.15818,-460.157235,-460.202088,35.372,-1813.8837904901,-1824.790524419,-1835.4588049281,-1685.68997688
gdb_50447,C1C=CCN(C=C1)C=O,3.23054,1.24046,0.95628,3.8359,82.97,-0.2171,-0.0011,0.216,1220.2844,0.149433,-401.978092,-401.969955,-401.96901,-402.011781,30.315,-1819.644950619,-1830.537251841,-1840.612536345,-1697.90757711
gdb_116260,COC1OCCC1C#C,2.17871,1.52723,1.02029,0.5184,77.59,-0.2542,0.0524,0.3066,1206.9878,0.158279,-422.993598,-422.984297,-422.983353,-423.028085,33.653,-1841.3034237541,-1852.353857244,-1863.022765262,-1713.433404788
gdb_3764,Cn1c(=O)ocn1,4.12512,3.63054,1.95497,2.5479,47.92,-0.2446,-0.0053,0.2392,602.9633,0.079569,-376.609234,-376.603241,-376.602297,-376.639306,20.6,-1111.284553514,-1117.299854788,-1123.226049784,-1038.394990601
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_119927,CCCC1C(O)C1C#N,2.52494,0.96203,0.8609,3.8371,80.56,-0.2717,0.0263,0.2981,1462.6092,0.169725,-403.153831,-403.143798,-403.142853,-403.189384,35.998,-1929.5801348561,-1941.0597845021,-1952.321061016,-1795.6414763511
gdb_86061,CC1CC(C)=C(C)C1C,2.21061,1.37131,0.95646,0.1639,96.03,-0.2151,0.0375,0.2526,1378.332,0.227901,-352.394448,-352.383909,-352.382965,-352.429244,39.981,-2365.1642521881,-2380.7704010181,-2394.997285066,-2197.887295531
gdb_88278,CC1CC1C(=O)C1CO1,2.91777,1.07231,1.02994,2.1819,77.36,-0.2468,-0.0287,0.2181,1277.786,0.157909,-423.010936,-423.001907,-423.000963,-423.04528,33.142,-1852.1831747961,-1863.4042907341,-1874.0731987521,-1724.2234220431
gdb_42002,C1OCC2=CCOCC12,3.46086,1.38649,1.0475,1.0171,77.42,-0.2405,0.0114,0.2519,1131.5435,0.162086,-423.030497,-423.023089,-423.022145,-423.062432,28.947,-1864.4578783451,-1876.6961863721,-1887.3650943901,-1734.986456411
gdb_36913,C(C1CO1)C1CC=CC1,4.38251,0.89423,0.78374,1.7049,83.71,-0.2331,0.0315,0.2646,1476.8668,0.183291,-387.080392,-387.0718,-387.070856,-387.114574,32.33,-2032.1006727491,-2045.373743117,-2057.228643145,-1890.924325438
gdb_112781,COC1CC(O)C1C#C,2.43357,1.3557,0.99324,1.7331,77.7,-0.2487,0.0376,0.2863,1228.8002,0.15679,-422.967317,-422.957744,-422.9568,-423.001751,35.467,-1824.811859725,-1835.691610767,-1846.360518785,-1696.9085827821
gdb_71330,CC12CC3C1C(C=O)N23,3.19143,1.52312,1.23244,1.98,76.89,-0.2423,-0.0318,0.2105,1036.5681,0.146144,-401.859807,-401.851775,-401.850831,-401.892578,30.426,-1745.4200485541,-1756.3782382211,-1766.454150234,-1623.1066217831
gdb_16849,O=C1CC2OC2C=C1,3.93681,2.0407,1.53333,3.5623,63.57,-0.2471,-0.0656,0.1815,799.9109,0.108194,-382.551624,-382.545312,-382.544367,-382.582245,24.186,-1468.494051764,-1476.9767184261,-1484.680646419,-1374.067124953
gdb_101927,C[NH2+]C(C1CO1)C([O-])=O,2.03818,1.41547,0.97388,5.4179,67.95,-0.2467,0.0176,0.2644,1237.5768,0.147112,-476.221743,-476.212629,-476.211685,-476.256279,32.627,-1699.1864404521,-1709.464410363,-1719.5403223761,-1577.4685197221
gdb_67914,OC12CC(=O)C1N1CC21,2.45767,1.88185,1.34261,2.8552,68.14,-0.2393,-0.0414,0.198,952.7929,0.123064,-437.817366,-437.809932,-437.808988,-437.848984,29.596,-1582.4547062361,-1592.010413288,-1600.900333291,-1472.532699688
gdb_87585,OC1CC11C(O)C2CN12,2.52622,1.63906,1.30985,2.3926,71.31,-0.2379,0.0456,0.2835,1019.1856,0.147144,-439.006797,-438.998625,-438.997681,-439.039218,32.069,-1700.9817437011,-1711.8514545991,-1721.927366612,-1578.1926651081
gdb_114593,OCC1NC2CC12C#N,2.86286,1.17913,0.97062,3.7184,74.2,-0.2485,0.0093,0.2578,1217.3405,0.137082,-417.967098,-417.958821,-417.957877,-418.000272,31.125,-1664.1419453291,-1674.0572150381,-1683.540131046,-1548.458778652
gdb_78043,CC1C2C(C1=O)C2(C)C,2.75055,1.24274,1.10417,3.3034,84.19,-0.2329,-0.0077,0.2252,1237.0394,0.180616,-387.09452,-387.085066,-387.084121,-387.128147,36.048,-2040.966119901,-2053.6982775111,-2065.55255003,-1899.4415050951
gdb_53552,CC#CCC12CC1CO2,4.45484,0.82103,0.76042,1.9296,83.51,-0.2306,0.0548,0.2854,1551.0438,0.157512,-385.824302,-385.814911,-385.813967,-385.860647,33.519,-1871.7445128531,-1882.7390980421,-1893.40800606,-1745.296429281
gdb_33569,C#CC1(CCCO1)C#C,2.17408,1.58746,1.19032,1.9113,80.14,-0.2529,0.0143,0.2672,1106.4625,0.133731,-384.616764,-384.607843,-384.606898,-384.650727,33.429,-1741.8551699251,-1751.3675788561,-1760.849867355,-1627.2833216871
gdb_104356,CC1(CO)OCCC1=O,2.31485,1.4596,1.18989,2.9374,71.16,-0.247,-0.0299,0.2171,1123.9493,0.15792,-460.186584,-460.177377,-460.176432,-460.220701,34.058,-1825.7280228651,-1836.836814692,-1847.505095201,-1697.369801897
gdb_116200,COC1COCC1(C)O,2.20638,1.49066,1.15907,1.3573,74.79,-0.2402,0.0708,0.311,1175.8249,0.180404,-461.353259,-461.343261,-461.342317,-461.388025,36.461,-1929.9754655261,-1942.365003222,-1954.21990325,-1788.653536127
gdb_96352,CC1COCCC1(C)O,2.11499,1.58806,1.16748,1.8948,80.97,-0.2462,0.07,0.3162,1176.4133,0.205841,-425.441855,-425.432447,-425.431503,-425.474993,37.4,-2121.903485739,-2136.4409867421,-2149.48187878,-1966.445033588
gdb_78768,CC1N2C3C2(C)CC13C,2.47897,1.58334,1.27228,1.6174,86.1,-0.226,0.0865,0.3125,1134.3956,0.1932,-367.167202,-367.158173,-367.157229,-367.200079,35.539,-2074.303790544,-2088.191192223,-2100.639088256,-1925.570979855
gdb_71648,CC12CN3C4C(O1)C4C23,3.18938,1.97835,1.69221,0.7791,73.22,-0.2031,0.0703,0.2734,868.0155,0.149322,-401.881995,-401.875474,-401.874529,-401.9124,27.682,-1759.3432182461,-1771.2495740121,-1781.324858516,-1635.545105181
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_90623,CC1OC2C1N1CC21C,4.05012,1.23208,1.15741,0.4879,78.69,-0.2267,0.0609,0.2877,1157.5981,0.170374,-403.080252,-403.071961,-403.071017,-403.112611,32.579,-1883.408650145,-1895.981420469,-1907.243324492,-1747.465727894
gdb_4371,c1cnc(nc1N)O,3.96314,2.00907,1.33388,3.0127,63.59,-0.229,-0.0137,0.2153,846.5854,0.098916,-394.862027,-394.855607,-394.854662,-394.892336,24.995,-1353.795446708,-1361.320534636,-1368.431466624,-1265.18992089
gdb_104714,CCC1(CC(C1)C)CC,2.2901,1.08939,0.88305,0.09,95.96,-0.2716,0.0775,0.3492,1526.2805,0.250842,-353.564485,-353.553541,-353.552597,-353.600169,41.636,-2471.521380107,-2488.6504932801,-2504.063369338,-2291.43068967
gdb_57847,CC(C)(C(=O)N(C)C)O,2.38428,1.27366,1.03332,4.475,80.69,-0.2328,0.0343,0.2671,1289.2198,0.190083,-441.501792,-441.49016,-441.489216,-441.540702,41.031,-2010.9103213281,-2023.163062062,-2035.610958095,-1865.451225092
gdb_91280,CN1CC2OC(=N)CC12,3.43956,1.28821,1.11345,3.6245,77.72,-0.2239,0.033,0.2569,1149.124,0.160562,-419.205332,-419.197354,-419.196409,-419.238072,30.598,-1813.293304521,-1825.173304909,-1835.841585418,-1683.966837166
gdb_79881,CC1C2C3OCC3C12C,2.36746,1.7128,1.36315,1.9204,82.05,-0.2349,0.0658,0.3006,1065.906,0.182727,-387.027603,-387.019273,-387.018328,-387.059885,33.129,-1998.975100148,-2012.4125778741,-2024.266850393,-1856.6064857371
gdb_8684,CCC(O)(CN)C#N,2.69388,1.64771,1.30622,3.9688,68.06,-0.2445,0.0215,0.266,1023.048,0.152274,-381.127856,-381.118198,-381.117254,-381.161752,34.617,-1668.5244681851,-1678.4610732,-1688.537612722,-1549.050519639
gdb_3976,CC1(CC(=NO)C1)C,4.40233,1.16027,1.15896,1.016,75.8,-0.2397,0.0087,0.2484,1136.4623,0.163096,-365.021781,-365.012945,-365.012001,-365.055973,33.286,-1750.565622354,-1761.9072200201,-1772.576755547,-1624.9000425051
gdb_73643,CC12COCC1OC2=N,2.39956,1.70343,1.45229,2.8722,72.27,-0.2629,0.0259,0.2888,995.9391,0.148718,-439.094657,-439.08682,-439.085876,-439.12682,30.15,-1756.1146844411,-1767.194610854,-1777.270522867,-1633.163708526
gdb_6936,CCOC1CC1(C)C,4.44891,1.05202,0.97685,0.886,80.21,-0.2391,0.0928,0.3319,1329.1612,0.197554,-350.195563,-350.185652,-350.184708,-350.230178,36.116,-2007.876942822,-2021.210254054,-2033.658777596,-1862.728463541
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_79342,CC1C2C3OC1OC23C,3.37319,1.51765,1.43424,1.7866,73.31,-0.2335,0.0953,0.3287,1007.8328,0.160189,-423.026707,-423.019158,-423.018214,-423.058267,30.361,-1862.0796192351,-1874.229448493,-1884.8983565111,-1732.372881426
gdb_13879,CC(C)C1OCC=C1,3.85574,1.53039,1.17797,1.4224,77.09,-0.2289,0.017,0.246,1069.7004,0.176577,-349.015487,-349.007007,-349.006063,-349.048565,31.593,-1895.220252052,-1907.674423175,-1918.936954707,-1762.47825321
gdb_30478,CN=c1[nH]c(=O)cco1,3.83421,1.20075,0.91958,3.223,73.67,-0.2418,-0.0436,0.1982,1209.1196,0.113445,-454.002177,-453.993991,-453.993047,-454.036113,29.115,-1549.821100691,-1558.015740722,-1566.31266472,-1447.731033972
gdb_24114,c1c(ocn1)CC2CC2,4.9364,0.93793,0.83866,2.0797,77.83,-0.2353,0.0063,0.2416,1371.9922,0.149322,-401.968924,-401.961005,-401.960061,-402.002647,29.347,-1813.8919481071,-1824.9210462911,-1834.996958304,-1692.1759099041
gdb_86367,CC1OC(C)C1CC=O,2.49233,1.13654,0.89258,2.438,79.33,-0.2474,-0.0266,0.2208,1358.8099,0.179837,-424.2262,-424.216149,-424.215205,-424.262568,35.802,-1986.9206522581,-1999.277559486,-2011.132459514,-1846.8600159491
gdb_86271,CC1CC(O)C1(O)C#C,1.85278,1.64039,1.14931,1.3979,78.17,-0.246,0.0231,0.2692,1163.0771,0.156192,-422.981831,-422.971961,-422.971017,-423.016139,37.115,-1833.9195253511,-1844.6129062201,-1855.2818142381,-1705.937182274
gdb_122572,CCCCC1CC=CC1,4.9601,0.62808,0.57946,0.1701,94.66,-0.2333,0.0316,0.2648,2010.9346,0.229677,-352.381101,-352.371118,-352.370174,-352.416806,37.23,-2356.788889565,-2372.7439333991,-2386.970817447,-2190.0823385891
gdb_17847,C1CC2(O1)C1CC2O1,4.80142,1.88139,1.61635,3.4295,64.54,-0.2359,0.075,0.3109,814.2327,0.130681,-383.643221,-383.636785,-383.635841,-383.673914,25.079,-1525.629373723,-1535.811334757,-1544.7018822691,-1417.876665788
gdb_58168,CC(C)N(C)C(=O)C#C,2.9486,1.04224,0.91886,3.5207,84.75,-0.2413,-0.0223,0.2189,1368.7712,0.167623,-403.144652,-403.133841,-403.132897,-403.181218,38.359,-1923.820229745,-1934.8116773891,-1946.073581412,-1790.517237857
gdb_40961,C1CC2(C1)COCOC2,3.27709,1.29658,1.16565,1.7406,77.75,-0.2559,0.0799,0.3357,1144.7291,0.184927,-424.21696,-424.209089,-424.208145,-424.249337,31.152,-1981.122469098,-1994.8473459461,-2006.7022459741,-1838.5574443701
gdb_88097,OC1CC11OCC2OC12,3.31488,1.35233,1.25478,3.1656,68.39,-0.2428,0.0738,0.3166,1044.2251,0.135347,-458.915616,-458.907886,-458.906941,-458.947832,29.959,-1656.0357840671,-1666.2943011991,-1675.7765896981,-1539.855630262
gdb_2142,OC1C=CCC1=O,3.86703,3.19558,1.85386,2.4801,54.72,-0.2526,-0.0299,0.2227,654.0994,0.101649,-344.475122,-344.468847,-344.467903,-344.505315,23.236,-1324.336409194,-1331.953113436,-1339.065300442,-1238.7680269361
gdb_17633,CC(=O)C(O)C1CN1,3.49549,1.52635,1.2698,2.4927,64.57,-0.2458,-0.0327,0.2131,995.7909,0.141055,-400.989388,-400.98095,-400.980006,-401.02276,30.388,-1593.9054904681,-1603.719103719,-1613.202647236,-1480.840291339
gdb_34928,C#CC1C2CC3(CO3)C12,2.81211,1.50885,1.22165,2.3722,78.41,-0.2447,0.0471,0.2918,1054.0846,0.134714,-384.599431,-384.591582,-384.590638,-384.631738,30.83,-1730.978556428,-1741.1636550071,-1750.646571015,-1615.3675532861
gdb_107724,CCC12CC3(C)CC1N23,3.25118,1.28376,1.09836,1.5152,86.05,-0.2344,0.0901,0.3245,1223.8065,0.194202,-367.176538,-367.167741,-367.166797,-367.209647,34.498,-2080.1622145681,-2094.1951983351,-2106.643094368,-1931.5749859671
gdb_26196,CC(O)C1=NC(N)=CN1,3.73083,1.07029,0.8565,2.4874,75.77,-0.1817,0.0338,0.2155,1331.4191,0.148661,-435.307098,-435.297954,-435.297009,-435.340991,34.315,-1728.548214071,-1738.807358712,-1748.882643216,-1606.32263856
gdb_44400,N=C1OC2C3NC12C=C3,3.79133,1.54213,1.52051,2.6489,71.73,-0.2377,-0.0322,0.2054,900.3341,0.113403,-416.651215,-416.644774,-416.64383,-416.681772,26.704,-1466.265139796,-1475.555410541,-1483.852334539,-1362.310743838
gdb_4096,C1C(=NO)C(=NO)CN1,1.90067,1.75757,0.9366,0.8947,74.18,-0.2308,-0.0469,0.1839,1186.2867,0.124727,-471.111166,-471.102776,-471.101832,-471.144307,31.337,-1469.2658878341,-1478.2204412641,-1487.110361267,-1359.6833636551
gdb_47642,C1CNC(=O)C=CC=C1,2.50052,1.5372,1.08987,4.1232,82.88,-0.2318,-0.0411,0.1908,1126.8661,0.150336,-401.985698,-401.977795,-401.976851,-402.018257,30.565,-1824.417784073,-1835.456922401,-1845.532834414,-1701.971325394
gdb_16584,CC1C2C1C(=O)C2C,3.13227,1.80816,1.48108,3.2223,72.54,-0.234,-0.0076,0.2263,937.3896,0.153059,-347.802642,-347.794621,-347.793677,-347.83481,30.088,-1762.000718861,-1772.9658111271,-1783.042350649,-1642.0586486011
gdb_53954,CC(C)(C1C[NH2+]1)C([O-])=O,1.59193,1.00135,0.72634,1.4473,78.44,-0.2247,0.0235,0.2482,1635.459,0.166326,-440.344839,-440.332508,-440.331564,-440.38613,39.7,-1912.7635211651,-1922.8005276201,-1934.062431643,-1782.16948563
gdb_124601,CC(C)n1ncc(n1)O,3.98344,0.99852,0.9672,1.6506,75.04,-0.2266,0.0048,0.2314,1298.479,0.148155,-435.282595,-435.273731,-435.272787,-435.317366,32.531,-1713.172361044,-1723.607208205,-1733.683120218,-1591.497738435
gdb_124447,CC(C)(C)c1cc[nH]n1,3.07453,1.21662,1.07908,2.0247,84.17,-0.2393,0.0281,0.2674,1229.803,0.182784,-383.30645,-383.297096,-383.296152,-383.340845,35.754,-2013.078992432,-2025.8732734331,-2037.728173461,-1871.6761143721
gdb_133191,CC1=NC(F)=NOC1=N,3.06029,1.46598,0.99719,2.0303,65.4,-0.2625,-0.0986,0.1639,1076.2171,0.087614,-494.010928,-494.003314,-494.00237,-494.043507,27.758,-1310.148430704,-1316.924272886,-1324.035204874,-1220.356912876
gdb_11034,CC12CC1C(O)CC2,3.81293,1.64821,1.38357,1.6437,73.98,-0.2478,0.0804,0.3282,969.8798,0.178128,-349.012126,-349.004264,-349.00332,-349.043685,31.278,-1893.1111943031,-1905.953165988,-1917.21569752,-1759.41600929
gdb_105988,CCC12C3C4C1C2(C)N34,2.75084,1.52648,1.19368,1.9879,82.15,-0.2053,0.073,0.2783,1126.7986,0.16955,-365.90324,-365.894682,-365.893738,-365.936342,32.868,-1909.0078798,-1921.4137327301,-1932.675636753,-1773.7872204081
gdb_49256,N=C1CCN=C(N1)C=O,2.79488,1.37254,0.94588,0.8124,75.81,-0.25,-0.0804,0.1696,1181.5943,0.126215,-434.108724,-434.100928,-434.099984,-434.141329,29.155,-1604.409363619,-1613.737284904,-1622.627204907,-1494.746518288
gdb_33383,N#CC#CCCC1CO1,8.84071,0.48229,0.47458,5.2828,84.58,-0.2822,-0.0387,0.2435,2170.8349,0.123293,-400.715218,-400.706107,-400.705163,-400.750638,31.418,-1655.031769667,-1663.535771635,-1672.425691638,-1547.751576009
gdb_44138,O=C1CC2C(C12)N1CC1,4.57366,0.95759,0.86248,3.4464,78.91,-0.2383,-0.0083,0.2301,1342.7271,0.147204,-401.89991,-401.892008,-401.891064,-401.932821,30.25,-1770.585041981,-1781.6248078181,-1791.700719831,-1648.3594664701
gdb_82920,CC1C2N1CC1OC21C,2.91936,1.42521,1.17793,1.1696,78.77,-0.2212,0.074,0.2952,1139.9897,0.170608,-403.121655,-403.113328,-403.112384,-403.154017,32.749,-1909.389405272,-1921.9395852721,-1933.201489295,-1773.448365548
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_46485,N=C1OCC2(CN2)C=C1,4.15833,1.21943,1.04433,3.7116,79.59,-0.2481,-0.0369,0.2111,1140.7752,0.138166,-417.997197,-417.989724,-417.98878,-418.029236,29.201,-1683.0293387201,-1693.449125665,-1702.932041673,-1566.633949328
gdb_132835,C#Cc1c(nccn1)F,3.07503,1.58097,1.04415,1.0334,74.64,-0.2574,-0.0737,0.1837,1028.8597,0.077565,-439.647772,-439.640809,-439.639865,-439.679386,26.074,-1367.887416321,-1374.184469136,-1380.702405119,-1284.739963785
gdb_40718,C1OC1C1CC2(CO2)C1,5.65986,0.80474,0.76868,1.9726,76.68,-0.2622,0.0703,0.3325,1485.4209,0.158374,-422.966926,-422.958616,-422.957672,-423.000634,31.303,-1824.5665037061,-1836.2387986151,-1846.907706633,-1696.2076552291
gdb_107516,CCC12NC1CC2C#N,1.99729,1.65642,1.09472,5.494,79.91,-0.2431,0.0311,0.2742,1167.9904,0.159662,-382.048209,-382.039409,-382.038465,-382.081965,32.788,-1851.373060677,-1862.737876176,-1873.406784194,-1722.9401661381
gdb_83891,CC1C2CCNC12C#N,2.32526,1.54025,1.19918,3.8859,81.01,-0.2299,0.0243,0.2542,1113.9017,0.161117,-382.075282,-382.06689,-382.065945,-382.108093,32.139,-1868.361611834,-1879.9824510051,-1890.650731514,-1739.3357212901
gdb_26823,Cc1c(nc([nH]1)C=O)N,3.46486,1.12031,0.85233,6.1231,82.82,-0.2029,-0.0493,0.1536,1298.971,0.124699,-434.122675,-434.113851,-434.112906,-434.156304,31.761,-1613.163741678,-1621.846583711,-1630.735876205,-1504.143465563
gdb_118983,CCCC1(O)CCC=C1,3.40782,0.8994,0.87853,1.5671,87.75,-0.2474,0.0157,0.2631,1499.3839,0.205215,-388.311599,-388.301687,-388.300743,-388.34675,37.355,-2176.8425261981,-2191.0643901741,-2204.105282212,-2022.903273336
gdb_47245,C1C=CC=CNC(=O)N1,2.69812,1.52768,1.0626,2.628,79.64,-0.2042,-0.0279,0.1763,1110.2485,0.139337,-418.046544,-418.038613,-418.037669,-418.079467,30.236,-1713.995025343,-1724.1274131661,-1733.610329174,-1598.1543539071
gdb_39549,O1C=NC2C3C4C1C2N34,3.48768,2.1402,1.70677,1.065,65.66,-0.246,0.0076,0.2536,785.913,0.116939,-416.756456,-416.750955,-416.750011,-416.786112,23.099,-1532.3048144651,-1542.18494367,-1550.481867668,-1427.7850328981
gdb_9154,CCC(=O)C#CC#C,7.909,0.77824,0.71472,2.8982,83.32,-0.2621,-0.077,0.1851,1511.522,0.103631,-345.369809,-345.36086,-345.359916,-345.404113,30.729,-1491.079355692,-1497.90790863,-1505.612464132,-1399.2195682
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_53933,C#CC(C#C)(C(=O)N)O,1.81575,1.62063,1.28438,4.2607,70.58,-0.2493,-0.0069,0.2425,1066.317,0.095959,-436.624881,-436.614903,-436.613958,-436.65991,36.097,-1462.011256285,-1468.1934749531,-1475.896775437,-1367.600644708
gdb_79919,NC1=[NH+]C2C(O)[C-]1C2=O,2.66256,1.5828,1.34409,6.6293,71.95,-0.1732,-0.0185,0.1547,977.2548,0.11175,-453.862009,-453.853962,-453.853018,-453.894191,31.211,-1461.864419179,-1470.1462829611,-1478.443206959,-1358.673701674
gdb_127176,CN(C=O)c1cnno1,4.46104,1.09449,0.88376,1.4345,68.47,-0.2522,-0.0481,0.2041,1204.3785,0.099882,-470.001165,-469.992899,-469.991955,-470.035252,28.593,-1400.5818902391,-1407.8371492971,-1415.54107729,-1304.963951346
gdb_53436,CC#CC1COCC1O,2.94744,1.00711,0.82984,2.4132,79.89,-0.2474,0.038,0.2853,1428.7307,0.158522,-423.001689,-422.991959,-422.991015,-423.038956,34.135,-1846.3805990731,-1857.1618312021,-1867.83073922,-1720.255055127
gdb_94636,CC1OCC1NCC#N,3.75082,0.78851,0.69769,2.8214,76.6,-0.2505,0.0156,0.2661,1589.1838,0.158683,-419.185236,-419.175622,-419.174678,-419.221458,33.524,-1800.682883657,-1811.536279321,-1822.205187339,-1673.5414026401
gdb_113708,COC1CC1C(C)(C)C,2.72171,1.05816,0.96945,1.1523,89.78,-0.2439,0.0809,0.3247,1421.1239,0.226187,-389.472922,-389.462015,-389.461071,-389.508305,41.291,-2277.731540691,-2293.1061387,-2307.333022748,-2110.566908145
gdb_13200,COC(=O)C1CCO1,5.20301,1.28088,1.1702,1.2326,61.6,-0.2481,-0.0043,0.2439,1053.882,0.129663,-420.881447,-420.873073,-420.872129,-420.916176,27.987,-1538.442479994,-1547.407701077,-1556.298248589,-1432.966374711
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_53103,CC#CC1C(O)C1C#C,2.17885,1.17179,0.96086,1.6924,83.94,-0.2328,0.029,0.2618,1320.4796,0.132187,-384.613828,-384.603643,-384.602699,-384.650015,35.836,-1740.0128035011,-1748.732041056,-1758.214957064,-1626.8365352791
gdb_123530,c1cc2ccnn2nc1,4.04636,1.78594,1.23906,3.866,79.06,-0.2273,-0.056,0.1714,922.8954,0.105877,-395.765837,-395.760088,-395.759144,-395.795828,23.415,-1526.263157813,-1535.099112042,-1542.803040035,-1428.5869894
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_114267,CCN1CC23CC(O2)C13,4.65849,1.07639,1.04243,2.4236,82.17,-0.2065,0.0645,0.2711,1243.3745,0.169635,-402.99377,-402.985738,-402.984794,-403.026293,31.8,-1829.140416807,-1841.8757119621,-1853.137615985,-1693.300406032
gdb_12284,CCC1OC(C)C1C,3.15018,1.44187,1.17712,1.598,78.28,-0.2374,0.0826,0.32,1149.2025,0.198947,-350.204527,-350.195035,-350.194091,-350.239065,34.729,-2013.501933498,-2027.0981710011,-2039.546694543,-1868.305136024
gdb_79031,CN1C2C3C4NC4C2C13,4.72774,1.36282,1.29827,2.1433,78.88,-0.2079,0.082,0.29,1029.0397,0.161628,-381.960606,-381.953846,-381.952901,-381.991334,28.551,-1796.40138975,-1809.046323609,-1819.714604118,-1666.068397959
gdb_40779,C1CC1C1OCC2CC12,3.4472,1.27882,1.13884,1.4863,81.59,-0.2482,0.0868,0.335,1163.3528,0.184573,-387.068876,-387.061018,-387.060074,-387.101317,31.364,-2024.874279105,-2038.607941079,-2050.462841107,-1882.605438625
gdb_69145,CC12NC1C(=O)C1NC21,2.67549,1.67291,1.29944,4.2287,72.6,-0.2193,-0.0307,0.1885,1008.7181,0.136728,-417.967234,-417.959679,-417.958735,-417.999016,29.799,-1664.2272865531,-1674.59561776,-1684.078533768,-1547.670627348
gdb_47988,O=CC#CC1C2CCC12,4.55637,0.77344,0.73621,4.6455,86.78,-0.2592,-0.0557,0.2036,1539.9033,0.135445,-384.638848,-384.630388,-384.629444,-384.673164,30.4,-1755.713078681,-1765.5147692611,-1774.997685269,-1641.36274112
gdb_116608,CCN=C1C2(CC2)CO1,3.2053,1.00621,0.8539,2.1867,84.58,-0.2413,0.0286,0.2699,1441.9503,0.170353,-403.133084,-403.123859,-403.122915,-403.168192,33.588,-1916.561205633,-1928.547882551,-1939.809786574,-1782.343305623
gdb_131217,c1c(n[nH]c1O)CC#N,4.12042,0.96089,0.81498,4.4162,67.76,-0.2341,0.0165,0.2507,1313.8776,0.102216,-432.900828,-432.892731,-432.891787,-432.934485,29.224,-1474.2953724691,-1481.6573080571,-1489.36123605,-1378.6636283781
gdb_25999,CC(=O)Cc1cc[nH]c1,3.57762,1.00837,0.92067,3.1544,78.84,-0.207,-0.0013,0.2057,1309.9872,0.147702,-402.00756,-401.998617,-401.997673,-402.043147,32.301,-1838.1363858311,-1848.5229147991,-1858.598826812,-1717.590024404
gdb_125697,Cc1cc(on1)C(=O)N,4.55882,1.04359,0.8537,0.8648,70.7,-0.2648,-0.0484,0.2164,1292.7271,0.112317,-453.985994,-453.977392,-453.976448,-454.019692,30.668,-1539.6661225441,-1547.599718831,-1555.896642829,-1437.426708683
gdb_80437,CC1C2N1CC2(O)C=O,2.26764,1.7334,1.20696,1.6468,71.85,-0.2352,-0.0398,0.1955,1060.1781,0.145579,-439.035205,-439.026415,-439.025471,-439.068396,33.15,-1718.8080193731,-1729.289929709,-1739.365841722,-1596.50212271
gdb_48365,O=CC1(CN1)C1CCO1,2.92481,1.22567,1.07087,1.8241,72.59,-0.251,-0.0374,0.2136,1180.0359,0.147374,-439.044931,-439.036363,-439.035418,-439.078999,30.858,-1724.9111719071,-1735.5323892411,-1745.607673745,-1603.155600637
gdb_53573,CC#CCC1CC(=O)N1,4.4582,0.69883,0.63071,4.0027,82.16,-0.2467,0.0361,0.2828,1756.8476,0.146141,-401.953002,-401.943212,-401.942267,-401.990113,33.904,-1803.9007498091,-1813.7557786541,-1823.831063158,-1684.3107120981
gdb_128583,COC1=CC=NNC1=N,2.75662,1.53987,0.99424,2.4211,78.33,-0.2011,-0.0347,0.1665,1139.9155,0.126397,-434.067671,-434.059834,-434.05889,-434.100089,29.616,-1578.6482366421,-1587.9504300581,-1596.840350061,-1468.8680471281
gdb_99071,COC(=O)CC(N)C#N,4.33215,0.75302,0.73316,3.3766,70.46,-0.2742,0.0008,0.2751,1562.4917,0.134852,-455.182654,-455.172586,-455.171642,-455.218913,34.261,-1662.7294225701,-1671.5201961511,-1681.0031121591,-1548.726097486
gdb_131761,OCC1=NOC=NC1=N,2.72703,1.53873,0.99036,2.5705,67.82,-0.2742,-0.0677,0.2064,1100.8028,0.101079,-469.976171,-469.968243,-469.967299,-470.009226,28.393,-1384.8979302931,-1392.365287393,-1400.069215386,-1288.632402112
gdb_100776,CC(CO)C(O)C1CN1,3.61366,0.85485,0.8026,2.2526,78.12,-0.2411,0.0523,0.2934,1508.1164,0.192755,-441.445773,-441.43517,-441.434226,-441.481609,38.508,-1975.757894657,-1988.656342152,-2001.104238185,-1828.369835755
gdb_90203,CC1CC23OC4C2NC134,3.02443,1.7614,1.58273,1.7931,75.47,-0.206,0.0554,0.2614,925.2373,0.147066,-401.765762,-401.758579,-401.757635,-401.796903,29.481,-1686.4059646491,-1697.896909457,-1707.97282147,-1563.069698208
gdb_82152,OC1C2CN2C1CC=O,3.15072,1.06943,0.91049,3.1915,72.35,-0.2385,-0.021,0.2174,1280.9662,0.146333,-439.035127,-439.026318,-439.025373,-439.069746,31.964,-1718.759073671,-1729.2290613361,-1739.30434584,-1597.3492598601
gdb_6927,CC1(C)CC1CCO,4.49808,0.92475,0.86975,1.2725,79.31,-0.2577,0.0815,0.3393,1417.8267,0.198311,-350.196099,-350.186144,-350.1852,-350.230775,36.368,-2008.2132876461,-2021.5189884821,-2033.967512024,-1863.1030864141
gdb_35931,C#CC1CCOC=NC1,2.37193,1.48176,1.26908,2.1415,78.15,-0.2401,0.018,0.2581,1079.476,0.148404,-401.917376,-401.908997,-401.908053,-401.950555,31.601,-1781.5451141751,-1792.2855582191,-1802.361470232,-1659.4877110761
gdb_86087,CC1CC(C)=CC11CN1,2.60584,1.33957,0.98066,1.827,89.85,-0.217,0.0271,0.2441,1291.8395,0.194655,-367.212083,-367.203049,-367.202105,-367.245438,35.321,-2102.4670219731,-2116.3512861071,-2128.79918214,-1954.0341605861
gdb_102611,CCC(CC)CC(=O)C,1.86467,1.00324,0.74816,2.4372,89.8,-0.2417,-0.0076,0.2341,1686.1776,0.225378,-389.528918,-389.51703,-389.516086,-389.567416,41.821,-2312.869534655,-2327.6285463351,-2341.855430383,-2147.6595926441
gdb_107870,OCC12OC3C1C(=O)C23,3.08627,1.41114,1.15583,2.1199,64.88,-0.2387,-0.0098,0.2289,1040.7435,0.111124,-457.674883,-457.667371,-457.666427,-457.70723,28.547,-1505.3162798841,-1513.93448849,-1522.231412488,-1402.58929153
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_106837,OCC12CC1(CO)CC2,2.8869,1.05173,0.8996,1.4667,79.09,-0.2497,0.0717,0.3214,1358.0528,0.181934,-424.187784,-424.178185,-424.177241,-424.222475,35.802,-1962.8142665141,-1975.45480781,-1987.309707838,-1821.701297612
gdb_91624,CC1OC2OC1C(C)=C2,2.30182,1.92233,1.41258,2.1574,74.88,-0.2337,0.0072,0.2409,1002.9683,0.1597,-423.027642,-423.019749,-423.018804,-423.059677,31.154,-1862.6663401501,-1874.6003063121,-1885.268586821,-1733.257669116
gdb_127566,Cn1c(nc(=O)cn1)N,3.22003,1.48256,1.02291,7.0612,72.59,-0.2292,-0.0419,0.1873,1095.5299,0.114258,-450.160453,-450.152451,-450.151507,-450.193067,29.69,-1488.265605336,-1496.575079514,-1504.872003512,-1384.985781553
gdb_115905,COC1OCC2CC1O2,3.32419,1.39898,1.2458,1.7206,71.09,-0.2369,0.0844,0.3213,1076.0123,0.160211,-460.133178,-460.125271,-460.124327,-460.165742,30.155,-1792.2152772111,-1804.139830738,-1814.808738756,-1662.8825347661
gdb_78004,CN1CC2(C#C)C(O)C12,3.09661,1.27123,1.05968,1.7943,81.59,-0.206,0.0309,0.2369,1174.1451,0.145541,-401.857346,-401.848337,-401.847393,-401.890512,34.33,-1743.875748905,-1754.2208622791,-1764.296774292,-1621.810188189
gdb_38517,C1C2CC3=CCCC1C23,2.82671,1.89938,1.37669,0.4948,87.44,-0.2253,0.0189,0.2442,997.895,0.186161,-349.932075,-349.925151,-349.924207,-349.962965,29.64,-2075.706273159,-2090.0266560481,-2101.881556076,-1932.7201898921
gdb_42542,O=C1C2C3C1OC23C#C,4.71861,1.22999,1.14599,3.4711,69.93,-0.2369,-0.0238,0.2131,1028.5983,0.08723,-419.329413,-419.32236,-419.321416,-419.360901,27.384,-1425.549218331,-1432.678975589,-1439.789907577,-1335.9101851901
gdb_77000,OC1C(C=CC1=O)C#C,3.12436,1.28576,0.97528,2.7257,74.11,-0.2544,-0.0641,0.1903,1153.9103,0.11137,-420.61674,-420.60854,-420.607596,-420.649764,30.744,-1605.5068768601,-1613.6939867831,-1621.990910781,-1503.4607357711
gdb_51187,N=COC12CC3C(C1)C23,4.58534,1.09987,1.04605,3.278,77.58,-0.2483,0.0196,0.2678,1181.7228,0.148055,-401.890877,-401.883172,-401.882228,-401.924056,29.558,-1764.916753184,-1776.080138294,-1786.156050307,-1642.859350085
gdb_130019,c1c2c(nc([nH]2)N)no1,5.42184,1.32005,1.0634,7.059,67.71,-0.2274,-0.0119,0.2154,1025.1771,0.092629,-448.926054,-448.919452,-448.918508,-448.956751,26.127,-1341.520743159,-1348.931624449,-1356.042556437,-1250.408946395
gdb_59372,CC(C)C1CC(C1)C#N,3.5541,0.8392,0.77728,4.2623,86.98,-0.2986,0.0342,0.3328,1558.455,0.193657,-367.231761,-367.221922,-367.220978,-367.266843,36.436,-2114.8151440751,-2128.1942634641,-2140.642159497,-1967.4659907311
gdb_49729,O=CC1C2OCC=CC12,3.03008,1.26446,1.19916,4.1544,75.23,-0.235,-0.0186,0.2164,1097.9763,0.136303,-421.816955,-421.809223,-421.808279,-421.849537,29.214,-1730.8009713811,-1741.058861004,-1750.5417770121,-1615.106509542
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_124932,Cc1c(onc1C#N)C,3.30193,1.28243,0.9344,5.6634,75.03,-0.2701,-0.055,0.2151,1192.4536,0.111637,-416.831308,-416.822461,-416.821516,-416.866023,30.374,-1579.275118133,-1587.055602224,-1595.351898713,-1477.929904597
gdb_117153,CCC(C)C(=O)COC,3.02719,0.74532,0.67478,3.4292,84.12,-0.2388,-0.0082,0.2306,1815.3993,0.201924,-425.436362,-425.424841,-425.423897,-425.474374,39.829,-2118.456578802,-2131.6681532881,-2144.7090453261,-1966.0566055171
gdb_127028,CCOC1=NNC(=N)N1,6.32748,0.83185,0.74277,2.816,73.23,-0.1925,0.051,0.2435,1507.4713,0.136815,-451.337928,-451.329027,-451.328083,-451.37207,32.342,-1599.290145197,-1608.812594272,-1618.29551028,-1483.5981933941
gdb_72624,CC12COC1(C)C2C#N,2.47638,1.4545,1.20669,3.4533,77.69,-0.2493,0.0234,0.2728,1101.613,0.145998,-401.934339,-401.925351,-401.924407,-401.96767,33.3,-1792.1895493421,-1802.547840405,-1812.623752418,-1670.227527611
gdb_90668,CC1OC2C1C21CCO1,4.59011,1.06443,1.03813,1.3927,76.0,-0.2142,0.0619,0.2761,1232.6116,0.158378,-422.958019,-422.949806,-422.948862,-422.990993,31.244,-1818.977281043,-1830.7104443251,-1841.379352343,-1690.1578409601
gdb_83872,CC1C2OCCC(C)C12,1.9689,1.7753,1.25418,1.314,85.13,-0.2366,0.0761,0.3127,1147.3968,0.207159,-388.286977,-388.278065,-388.277121,-388.320081,35.045,-2161.3919996,-2176.2413725761,-2189.282264614,-2006.168235815
gdb_42994,O=C1C2CC2CC1C#C,2.2702,1.66425,1.30434,3.1648,77.84,-0.2364,-0.0187,0.2177,1035.5548,0.136182,-384.674868,-384.666986,-384.666042,-384.707279,30.662,-1778.3159528611,-1788.4803436431,-1797.963259651,-1662.770210655
gdb_104100,CC1(CO)CCC(=O)N1,2.50692,1.23265,1.09213,2.7235,75.17,-0.2432,0.0294,0.2726,1212.8421,0.171149,-440.337611,-440.328359,-440.327414,-440.371581,35.063,-1908.2278861131,-1920.196992779,-1931.458269293,-1773.039857189
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_10978,CC12OC(C=C1)C2O,2.80986,2.43619,1.98258,1.7314,64.33,-0.2341,0.0042,0.2383,770.6959,0.129472,-383.692325,-383.685075,-383.684131,-383.723281,28.278,-1556.442575659,-1566.113744367,-1575.004291879,-1448.854902591
gdb_26333,CC(O)C1=COC(N)=N1,3.55329,1.03674,0.94723,2.8354,71.11,-0.2128,0.0234,0.2362,1281.6558,0.136351,-455.181977,-455.17316,-455.172216,-455.215651,32.958,-1662.3045989771,-1671.8803863171,-1681.363302325,-1546.679163128
gdb_94293,OC1CCC11C2COC12,2.88354,1.50299,1.19584,2.8438,75.08,-0.2266,0.0695,0.2961,1078.3369,0.159232,-422.957982,-422.949877,-422.948933,-422.991041,31.302,-1818.9540632101,-1830.7549974641,-1841.423905482,-1690.1879613921
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_105508,OCC1(C[NH2+]C1)C([O-])=O,2.22038,1.65355,1.15596,5.0064,67.46,-0.2624,0.0066,0.269,1084.4452,0.149154,-476.230396,-476.222132,-476.221188,-476.263247,31.435,-1704.6162758291,-1715.42762839,-1725.503540403,-1581.841002434
gdb_91758,CC1CC2CCCC1O2,2.33299,1.68314,1.48443,1.3959,83.1,-0.2369,0.0748,0.3117,1060.291,0.209909,-388.323468,-388.315695,-388.314751,-388.355141,32.447,-2184.2904305191,-2199.8545362461,-2212.895428284,-2028.1687013551
gdb_9763,CC1(CO)CCCO1,3.09132,1.65796,1.53545,2.7184,70.27,-0.244,0.0753,0.3193,958.716,0.177503,-386.153317,-386.144975,-386.144031,-386.185982,31.769,-1845.0339647591,-1857.574104615,-1868.836636147,-1711.776781028
gdb_99969,CC(C)(C(C)(C)OC)O,2.17861,1.27463,1.22154,2.2575,84.7,-0.2492,0.0722,0.3214,1268.3649,0.224392,-426.630029,-426.618361,-426.617417,-426.665834,44.361,-2239.6417443911,-2254.538180542,-2268.76506459,-2072.4858969711
gdb_18898,CC12C3C1N1C3C21C,3.13646,2.59445,1.80334,2.0154,71.04,-0.2046,0.074,0.2786,793.6355,0.141135,-326.614951,-326.607787,-326.606842,-326.645781,27.971,-1632.2946085611,-1642.908923296,-1652.391839304,-1518.1463288981
gdb_19764,C1C2C3CC1CCC23,2.88187,2.67908,2.23106,0.027,76.16,-0.2536,0.0804,0.334,765.7837,0.182552,-311.893064,-311.886993,-311.886049,-311.922932,25.89,-1955.074570508,-1969.0410383211,-1980.303569853,-1820.574291448
gdb_52156,N=COCC1C2COC12,3.63162,1.02829,0.9264,4.3503,73.69,-0.2492,0.0288,0.278,1287.447,0.147872,-439.0253,-439.016992,-439.016048,-439.059257,30.455,-1712.5925427281,-1723.376912402,-1733.452824415,-1590.767317959
gdb_19562,C1NC11C2OC1C=C2,4.17875,2.11932,1.91876,1.5548,64.66,-0.236,-0.0042,0.2318,740.4148,0.120056,-362.571061,-362.565094,-362.56415,-362.600807,24.451,-1468.420005702,-1478.007715713,-1486.30526722,-1366.706444383
gdb_113770,OCC1CC1C(O)C=O,2.78111,1.08883,0.83817,3.1762,73.12,-0.2534,-0.0457,0.2077,1353.4008,0.157818,-460.151017,-460.141689,-460.140745,-460.185521,34.434,-1803.4094102621,-1814.4422735001,-1825.111181518,-1675.2940352771
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_27929,Cc1cc(c(o1)N)C=O,2.59603,1.31398,0.87778,4.5802,78.63,-0.2009,-0.023,0.178,1268.6089,0.123669,-437.940731,-437.932002,-437.931058,-437.974047,31.94,-1659.8673540211,-1668.6104369181,-1677.5003569211,-1551.010857755
gdb_133477,c1c(n[nH]n1)C(F)(F)F,3.6208,1.21057,1.07815,2.1442,48.66,-0.2982,-0.0316,0.2667,1026.8164,0.064746,-579.232329,-579.225356,-579.224412,-579.265665,24.483,-1119.2840382461,-1124.6843807001,-1130.6093206781,-1043.2569303331
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_34929,C#CC1C2N1CC21CC1,4.7057,0.99159,0.91695,1.9948,84.94,-0.2305,0.0359,0.2664,1302.0002,0.146692,-364.709689,-364.70159,-364.700646,-364.742171,31.875,-1787.895505255,-1798.8122793281,-1808.888191341,-1665.656752055
gdb_77494,OC1C2(O)CC1(O)C2=O,2.03281,1.92647,1.2178,1.4994,61.37,-0.2368,-0.0088,0.228,1004.9643,0.109465,-494.847991,-494.838915,-494.837971,-494.881764,32.829,-1477.2672550931,-1484.903412114,-1493.200336112,-1375.1790709011
gdb_24722,c1cc2n(c1)CCC=C2,3.64128,1.59486,1.1415,1.7394,88.88,-0.1848,-0.0074,0.1774,1051.9556,0.15203,-364.872973,-364.866126,-364.865182,-364.904,28.033,-1890.357684811,-1902.0601001521,-1912.136012165,-1767.205906016
gdb_46426,O=C1OCC1CCC#C,3.94418,0.81026,0.71387,3.7401,74.21,-0.2662,0.003,0.2693,1533.3812,0.134738,-421.819332,-421.810398,-421.809453,-421.853977,31.969,-1732.292560274,-1741.7961840791,-1751.278472578,-1617.892649502
gdb_128836,COCCc1cnno1,6.03332,0.69274,0.65778,3.6498,72.2,-0.2684,-0.0377,0.2307,1673.6237,0.134805,-455.113131,-455.104237,-455.103293,-455.148294,30.571,-1619.1031143631,-1628.6305835101,-1638.1134995181,-1504.4120394151
gdb_1024,c1c(nco1)C#N,9.73534,2.0068,1.66383,4.6457,50.44,-0.2774,-0.0473,0.2302,654.9897,0.057283,-338.273553,-338.268409,-338.267465,-338.302609,18.024,-1037.660177562,-1042.431755998,-1047.171958984,-977.760050949
gdb_88870,CC1OC1C1COCO1,3.39733,1.20467,1.05695,1.7602,71.14,-0.2564,0.0849,0.3414,1186.8006,0.159291,-460.136981,-460.128383,-460.127438,-460.171113,31.185,-1794.6016939381,-1806.092638746,-1816.760919255,-1666.2528856051
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_53908,NC(=O)C(C#C)C1CC1,1.94378,1.53113,0.94867,2.9797,78.44,-0.2404,0.0241,0.2645,1248.9082,0.14597,-401.934496,-401.924918,-401.923974,-401.969505,35.346,-1792.288068255,-1802.276129008,-1812.352041021,-1671.379006626
gdb_113773,CC1(CC1)C1CC1CO,2.28759,1.30294,0.9809,1.4329,85.94,-0.2529,0.0728,0.3257,1314.8107,0.20511,-388.25716,-388.247398,-388.246454,-388.291774,37.662,-2142.6815637471,-2156.9975540731,-2170.038446111,-1988.405338552
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_3004,COC(=O)N1CC1,6.30379,1.91604,1.56163,2.2184,55.3,-0.2574,0.0324,0.2898,784.5381,0.112985,-361.717972,-361.710635,-361.709691,-361.749881,24.717,-1327.780178586,-1335.618393505,-1343.323576516,-1236.295013967
gdb_81124,CC1C2CC1(CC#C)O2,2.64631,1.34641,1.07883,1.5702,80.37,-0.2368,0.0461,0.2829,1175.6115,0.156946,-385.791842,-385.782967,-385.782023,-385.825614,33.919,-1851.375570713,-1862.6939505461,-1873.362858564,-1723.312906484
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_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_127830,CN=C(c1n[nH]nn1)N,4.63782,1.07078,0.87559,4.7037,71.79,-0.2374,-0.0373,0.2001,1261.8178,0.113998,-446.291576,-446.283301,-446.282356,-446.324931,29.665,-1409.671358104,-1417.808894816,-1426.105191305,-1306.496328324
gdb_7357,COCC(=O)C(C)O,3.40616,1.26618,1.02628,3.7066,65.51,-0.2617,-0.029,0.2327,1176.4243,0.150397,-422.080484,-422.070859,-422.069915,-422.115399,33.307,-1662.9973689131,-1672.954681725,-1683.031221247,-1544.2670185321
gdb_95517,CC1CCC=CC11CO1,2.43913,1.56953,1.24597,1.8648,84.18,-0.2408,0.0107,0.2514,1112.2873,0.183526,-387.093857,-387.0855,-387.084556,-387.126407,33.193,-2040.5500814341,-2053.9706164171,-2065.825516445,-1898.349639435
gdb_11140,N=C1OC(C=C1)C#C,4.96773,1.51699,1.28657,3.068,68.44,-0.2563,-0.0375,0.2188,914.3501,0.095493,-361.443065,-361.436211,-361.435267,-361.474265,25.698,-1388.443983652,-1395.697987692,-1402.809547189,-1301.013782191
gdb_22554,CC(=NO)C1(CN1)C#C,2.58983,1.24672,0.96828,1.5664,78.97,-0.2377,-0.012,0.2257,1232.439,0.132764,-417.901826,-417.892069,-417.891125,-417.93735,35.348,-1623.1831778811,-1632.16973427,-1641.652650278,-1508.974657354
gdb_82233,OC1C2OC2C2CC1O2,2.4909,2.05949,1.50966,1.4757,65.85,-0.245,0.0544,0.2994,900.5238,0.137586,-458.916389,-458.90948,-458.908536,-458.947433,28.012,-1656.5208485241,-1667.294550545,-1676.777466553,-1539.605254171
gdb_54748,NC(=O)C1C2N1CC2=O,2.74927,1.40831,1.2615,3.2332,65.67,-0.2532,-0.0322,0.221,1025.7269,0.112009,-453.937847,-453.92975,-453.928806,-453.971565,29.916,-1509.453446721,-1517.7039350531,-1526.000859051,-1407.22658304
gdb_106697,CC12OC1(CO)C1NC21,2.52011,1.50564,1.17357,1.967,71.42,-0.24,0.0678,0.3078,1100.8188,0.146446,-439.006542,-438.997994,-438.997049,-439.039769,32.419,-1700.8217289061,-1711.4554964201,-1721.530780924,-1578.5384225671
gdb_115122,CCC1COC(=O)C1=O,3.0968,1.23171,0.91724,5.1625,68.96,-0.2525,-0.0827,0.1699,1245.7901,0.135497,-459.017678,-459.009054,-459.00811,-459.051623,31.0,-1720.0806076251,-1729.778131711,-1739.261047719,-1604.985416881
gdb_19384,O=C1C2CC2C11CO1,3.17678,2.32475,1.59707,3.8511,62.68,-0.2441,-0.0271,0.217,794.4099,0.106664,-382.497026,-382.490447,-382.489502,-382.527745,25.003,-1434.2333153821,-1442.548437141,-1450.252365134,-1339.8678844531
gdb_114465,CCC1OC2C3OC3C12,3.34055,1.33748,1.22548,2.6274,74.29,-0.2455,0.0538,0.2994,1102.4825,0.158853,-422.952857,-422.945013,-422.944068,-422.985319,30.532,-1815.7380795851,-1827.7027936881,-1838.371074197,-1686.597354894
gdb_20259,C1C2OC3C4C3C2C14,3.61546,3.06952,2.4383,1.4369,65.67,-0.2247,0.0852,0.3099,645.0504,0.133753,-346.552179,-346.547121,-346.546177,-346.580922,22.26,-1605.1755521081,-1616.222848053,-1625.113395565,-1496.455225295
gdb_28505,Cc1c(nc(cn1)O)C,3.02652,1.41228,0.97452,1.8597,79.99,-0.2304,-0.0359,0.1945,1183.6056,0.136212,-418.084122,-418.075709,-418.074765,-418.117064,31.5,-1737.575558545,-1747.4054870301,-1756.888403038,-1621.7468097801
gdb_97237,CN=C1NCCOC1=N,2.94441,1.43301,0.99871,3.7265,79.15,-0.2196,-0.0302,0.1894,1180.8142,0.149201,-435.274705,-435.266154,-435.26521,-435.308456,31.7,-1708.221315034,-1718.852572512,-1728.928484525,-1585.906633245
gdb_26223,CC(C)c1cnc(o1)N,3.32697,1.05388,0.97042,1.9745,79.14,-0.1991,0.0328,0.2319,1315.5295,0.159756,-419.257174,-419.247988,-419.247044,-419.29125,34.184,-1845.8246260991,-1856.9465956151,-1867.6155036331,-1717.336510768
gdb_59222,CC(C)N1C2CC2C1=O,2.58207,1.43407,1.16726,3.5493,79.51,-0.23,0.0156,0.2456,1152.481,0.170227,-403.146803,-403.137803,-403.136859,-403.180852,33.892,-1925.170001604,-1937.2978680471,-1948.55977207,-1790.2875695631
gdb_6167,CC1(CN1C(=O)N)C,3.56561,1.55579,1.35704,3.1813,69.29,-0.2424,0.0445,0.2869,986.397,0.152708,-381.146501,-381.137664,-381.13672,-381.179479,32.883,-1680.22437349,-1690.676163394,-1700.752702916,-1560.1743716821
gdb_69826,CC12CC1N1CC1CO2,3.12525,1.57879,1.29513,1.2092,78.38,-0.2167,0.0824,0.2991,1044.4068,0.172169,-403.099792,-403.09212,-403.091176,-403.131298,31.603,-1895.670176005,-1908.6313744001,-1919.893278423,-1759.1919885771
gdb_127372,CN1C=NOC(=N)C1=O,2.52036,1.87107,1.08124,4.3284,68.82,-0.2535,-0.0587,0.1948,1033.3607,0.100782,-469.999147,-469.991039,-469.990095,-470.033109,28.433,-1399.315577077,-1406.669982557,-1414.37391055,-1303.619199559
gdb_78957,CC1C2C3C4C3C1(C)N24,2.46171,2.10174,1.54985,1.7316,80.81,-0.2183,0.0836,0.3019,954.7008,0.171559,-365.934628,-365.927059,-365.926114,-365.966079,30.919,-1928.704132292,-1941.7305916231,-1952.991868137,-1792.4474555411
gdb_32827,[NH3+]CCC1=C([O-])OC=N1,3.17511,1.31394,0.96324,4.299,70.66,-0.1911,0.0328,0.224,1183.4578,0.138286,-455.179407,-455.171558,-455.170614,-455.212224,29.782,-1660.6919008471,-1670.8751168991,-1680.3580329071,-1544.5286897851
gdb_41790,C1OC2OC1C=CC=C2,2.65893,2.03274,1.52714,1.5295,74.31,-0.2283,-0.0425,0.1858,901.7577,0.139348,-421.831229,-421.824619,-421.823675,-421.862072,26.822,-1739.7580348471,-1750.719989568,-1760.202905576,-1622.972334857
gdb_104949,CCC1(CN1)C#CC=O,2.70087,0.85281,0.70357,4.1751,86.19,-0.2606,-0.0605,0.2001,1608.1819,0.14546,-401.901436,-401.891566,-401.890621,-401.937494,34.286,-1771.542620715,-1781.3474488401,-1791.422733344,-1651.2918160271
gdb_40898,C1CC2(C1)C1CCCC21,3.25302,1.24319,1.20802,0.066,89.02,-0.2469,0.083,0.3299,1189.2084,0.208586,-351.149945,-351.141817,-351.140873,-351.182892,32.511,-2212.079039075,-2227.4210066161,-2240.461898654,-2057.012780049
gdb_5803,CC(C)(C)OC(=O)N,3.34829,1.45929,1.31666,2.2749,68.15,-0.2589,0.0586,0.3175,1037.7624,0.16287,-402.262218,-402.252629,-402.251685,-402.295812,35.611,-1764.7661510241,-1775.634606904,-1786.304142431,-1638.469297121
gdb_85361,CC1CC(=O)C=CN1C,2.88595,1.33319,1.06539,5.5982,85.05,-0.2041,-0.0225,0.1816,1188.3868,0.171583,-403.189932,-403.180935,-403.179991,-403.223595,33.753,-1952.2338372651,-1964.363586235,-1975.625490258,-1817.10918675
gdb_127175,CN(C=O)c1ccno1,4.421,1.09555,0.88745,1.4559,71.69,-0.2377,-0.0283,0.2094,1222.8707,0.112814,-453.960085,-453.951931,-453.950986,-453.994042,28.662,-1523.4079918631,-1531.622712182,-1539.919008671,-1421.331102833
gdb_103050,CNC1(C#N)C2CNC12,2.50802,1.52057,1.14087,3.5223,77.32,-0.2321,0.0255,0.2576,1109.5624,0.148564,-398.074268,-398.06568,-398.064736,-398.107499,32.156,-1719.121146364,-1729.729813518,-1739.805725531,-1596.736183567
gdb_11233,CC1=NC(CO1)C=O,4.68029,1.42392,1.26109,1.9702,62.86,-0.2445,-0.031,0.2136,971.1293,0.118279,-399.832089,-399.82435,-399.823406,-399.864945,26.835,-1495.541572191,-1504.016708745,-1512.314260252,-1395.52354019
gdb_4294,c1c[nH]c(nc1=O)O,3.90208,2.02219,1.33194,6.2163,58.58,-0.2336,-0.0238,0.2099,827.541,0.086505,-414.731098,-414.724851,-414.723906,-414.76153,23.741,-1283.907259342,-1290.652353583,-1297.170289566,-1202.116481264
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_61508,CC(CC(O)C=O)C=O,3.46414,0.77037,0.72562,1.7162,73.57,-0.2513,-0.0497,0.2016,1584.0748,0.155131,-460.181182,-460.170779,-460.169834,-460.218365,35.872,-1822.3382192471,-1832.69651031,-1843.364790819,-1695.903940873
gdb_47826,O=C1OCCCC2OC12,2.48678,1.74262,1.15609,4.7733,68.92,-0.2676,-0.0173,0.2503,1047.6598,0.137243,-458.974141,-458.966479,-458.965535,-459.007105,28.736,-1692.7607482921,-1703.0619360361,-1712.544852044,-1577.0499712191
gdb_27250,Cc1c2c(c[nH]1)CCN2,3.03907,1.5321,1.04672,1.5418,84.21,-0.1755,0.046,0.2215,1150.9261,0.1625,-382.105547,-382.097388,-382.096444,-382.138089,31.461,-1887.353171719,-1899.1202204871,-1909.789128505,-1758.158481254
gdb_11851,C1C2(N1)CN(C2)C=O,6.70261,1.16718,1.088,3.3553,68.05,-0.2441,0.0208,0.2649,1072.7722,0.131036,-379.895621,-379.888038,-379.887093,-379.92878,27.035,-1523.137535484,-1532.5991161861,-1541.489036189,-1416.572074577
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_98826,OCC(=O)C1OCC1=O,3.02548,1.13096,0.91949,2.6128,63.82,-0.2709,-0.0632,0.2077,1235.4517,0.109315,-494.894825,-494.886009,-494.885065,-494.92957,30.575,-1506.6560115991,-1514.45532096,-1522.752244958,-1405.1777661551
gdb_75,CNC(=O)N,10.44045,4.04692,2.98547,3.5648,39.51,-0.2436,0.0599,0.3034,428.404,0.091713,-264.504487,-264.498452,-264.497508,-264.533633,20.274,-989.584203036,-995.572521423,-1001.499971437,-921.252865499
gdb_58409,CC(C)N(CC=O)C=O,1.7854,1.1981,0.88566,3.745,77.5,-0.2469,-0.0349,0.212,1407.1149,0.167784,-440.318616,-440.308073,-440.307129,-440.355572,36.537,-1896.3083526581,-1907.467345205,-1918.729249228,-1762.994065608
gdb_12981,CC12CC1CNC2=O,2.70026,2.5979,1.60279,3.6345,68.19,-0.2363,0.0338,0.2701,836.0305,0.143813,-363.904964,-363.897587,-363.896643,-363.936304,28.187,-1677.6045234151,-1688.084551224,-1697.568094741,-1563.5202496701
gdb_73308,CC12CCC3(O)CN1C23,3.13779,1.52118,1.32381,2.3523,77.84,-0.2172,0.0674,0.2846,1043.7212,0.171459,-403.117966,-403.109929,-403.108985,-403.149736,32.689,-1907.0745245711,-1919.8066821811,-1931.068586204,-1770.7619995191
gdb_53051,CC#CC12COC1CO2,3.6574,0.98384,0.88105,2.1025,78.81,-0.2416,0.0153,0.2569,1367.3298,0.134351,-421.753503,-421.744724,-421.74378,-421.789101,31.028,-1690.9842703131,-1700.5851580131,-1710.0680740211,-1577.1823756181
gdb_106947,OCC12CN1C(=O)CC2,3.756,1.13247,0.99976,3.4465,71.63,-0.2525,-0.0111,0.2414,1196.1559,0.147775,-439.089501,-439.081053,-439.080109,-439.123105,31.542,-1752.879248037,-1763.575766451,-1773.651678464,-1630.8325125911
gdb_96240,CC1OCCC=CC1O,2.31639,1.56959,1.12235,2.1173,80.28,-0.2445,0.0084,0.2529,1166.4155,0.183257,-424.227925,-424.218978,-424.218034,-424.261402,34.54,-1988.0031052831,-2001.052782447,-2012.907682475,-1846.1283404551
gdb_32482,CCc1coc(n1)C=O,6.45622,0.85108,0.759,3.7747,76.8,-0.2564,-0.0738,0.1826,1455.9981,0.12394,-437.934535,-437.926136,-437.925192,-437.968539,29.655,-1655.9793082571,-1664.929469124,-1673.819389127,-1547.5545381831
gdb_89470,CC1OC2(C)COC12C,2.15162,1.63583,1.44897,1.5116,78.28,-0.2377,0.0695,0.3071,1084.9539,0.180006,-424.208516,-424.199077,-424.198133,-424.242074,35.755,-1975.823783102,-1988.564725838,-2000.419625866,-1833.9998465031
gdb_127949,CN=C1NN=NC(=N)N1,3.97699,1.21365,0.93538,3.1367,76.89,-0.2461,-0.0755,0.1706,1194.2267,0.113784,-446.283649,-446.275301,-446.274357,-446.317401,29.769,-1404.697094261,-1412.788822816,-1421.085746814,-1301.771185554
gdb_28618,Cc1ccc(cn1)C=O,5.05034,1.01599,0.85026,3.9548,83.16,-0.2513,-0.0683,0.1831,1307.3791,0.125034,-400.830001,-400.821965,-400.821021,-400.863251,29.044,-1727.059135214,-1736.237709357,-1745.12762936,-1618.417247026
gdb_63488,CC1(C)CC1(C)CC=O,3.03654,0.96213,0.84856,2.9313,87.25,-0.2406,-0.0177,0.2229,1464.1138,0.20181,-388.297883,-388.286966,-388.286021,-388.333951,39.869,-2168.2356127541,-2181.8268301851,-2194.867094714,-2014.8717856451
gdb_105153,OCC1(OC1C#N)C#C,2.54632,1.2303,0.96281,2.9111,70.23,-0.2843,-0.0263,0.2579,1193.4414,0.097815,-436.62357,-436.614505,-436.613561,-436.65781,32.158,-1461.188591986,-1467.943726371,-1475.647654364,-1366.282875808
gdb_34903,N#CC1C2CC2C1C#N,1.96033,1.93688,1.21349,6.5339,72.65,-0.3096,-0.0044,0.3051,1023.5208,0.11371,-379.664612,-379.656903,-379.655959,-379.697242,28.449,-1611.347730632,-1619.8429474741,-1628.139871472,-1508.9501845031
gdb_103250,CC1(CO)C2CC(=O)N12,3.0459,1.21629,1.13872,3.646,72.36,-0.2512,-0.015,0.2362,1144.3316,0.146507,-439.065482,-439.056815,-439.055871,-439.098707,32.762,-1737.8071093661,-1748.366203309,-1758.442115322,-1615.522548009
gdb_35656,C#CC1NCC(=C1)C#N,3.67997,1.01236,0.88803,3.5767,80.47,-0.256,-0.052,0.204,1275.912,0.11316,-379.643723,-379.635456,-379.634512,-379.677195,30.245,-1598.2396951311,-1606.384761951,-1614.681685949,-1496.37051158
gdb_114799,OCC1CC2OC=NC12,3.47548,1.21123,1.07822,0.3772,71.0,-0.2445,0.0169,0.2613,1143.5243,0.149245,-439.079121,-439.071236,-439.070292,-439.112064,29.683,-1746.3657046171,-1757.415510598,-1767.491422611,-1623.904185722
gdb_107281,CCC12CN1C1COC21,3.37497,1.30261,1.15207,0.5041,78.12,-0.228,0.0525,0.2806,1151.8973,0.171266,-403.071642,-403.063547,-403.062603,-403.104382,31.571,-1878.005797655,-1890.7015597431,-1901.963463766,-1742.301956333
gdb_68124,OC12CC(C1)(C=O)C=C2,3.61179,1.27009,1.11781,2.7672,73.48,-0.2432,-0.0277,0.2155,1091.4623,0.134694,-421.796033,-421.788076,-421.787131,-421.828513,31.015,-1717.6722280831,-1727.7889281811,-1737.27121668,-1601.913760326
gdb_64562,OC1(C=O)C2OC1C=C2,3.14217,1.59804,1.30736,2.7943,66.18,-0.2535,-0.0546,0.1989,952.4614,0.11163,-457.709878,-457.702769,-457.701825,-457.741278,28.285,-1527.2759573391,-1536.147052072,-1544.44397607,-1423.954717962
gdb_87463,CN1CC11C2CC1(O)C2,2.78625,1.41907,1.29442,1.6014,80.11,-0.2248,0.082,0.3068,1095.3627,0.170351,-403.061819,-403.053377,-403.052433,-403.094358,33.387,-1871.8417767481,-1884.3197932131,-1895.581697236,-1736.011806117
gdb_104556,[NH3+]CC1(CC(=O)[N-]1)C#N,2.56174,1.26451,1.01592,4.2724,70.39,-0.2642,0.0081,0.2723,1180.5791,0.124503,-434.091177,-434.082348,-434.081404,-434.124999,32.217,-1593.3984631961,-1602.0781676841,-1610.9680876871,-1484.4992963181
gdb_96815,CN=C1NC(=O)CC=C1,2.74984,1.37496,0.9271,1.2654,82.01,-0.2462,-0.0409,0.2053,1226.9451,0.137125,-418.069659,-418.061344,-418.0604,-418.103046,30.67,-1728.499895878,-1738.391320245,-1747.874236253,-1612.950388618
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_48770,O=CC12CN1CC(=O)C2,3.09764,1.31229,1.05487,2.6548,69.79,-0.246,-0.0392,0.2068,1112.9917,0.123397,-437.895126,-437.887343,-437.886399,-437.927864,29.218,-1631.249806076,-1640.586512487,-1649.47643249,-1522.030609608
gdb_11551,COC(=O)CN1CC1,6.67662,1.05721,0.95285,2.0452,65.95,-0.2371,0.015,0.252,1222.359,0.140702,-400.992463,-400.983762,-400.982818,-401.027047,29.767,-1595.835080643,-1605.483659027,-1614.967202544,-1483.530422422
gdb_130339,[NH3+][C-]1C=CC2=NON=C12,3.26908,1.64877,1.10606,10.68,75.34,-0.1651,-0.0189,0.1463,1006.2167,0.103291,-432.757427,-432.750275,-432.749331,-432.789368,26.682,-1384.30995436,-1392.2648859531,-1399.9688139461,-1287.6014048251
gdb_70499,CC12OC1CC=C2C#N,2.74117,1.54677,1.11229,4.5057,76.49,-0.2651,-0.0541,0.2109,1076.8948,0.124062,-400.764116,-400.756196,-400.755252,-400.796468,29.925,-1685.7157047491,-1694.967069936,-1703.856989939,-1576.510313479
gdb_123425,C1CC1Cn2nnnn2,4.95164,0.97925,0.91576,5.1679,69.86,-0.3112,-0.0416,0.2696,1269.7536,0.125511,-430.182619,-430.174964,-430.17402,-430.216432,27.248,-1489.904031335,-1499.31980388,-1508.209723883,-1380.6390267101
gdb_39589,C1C=CC2OCCC=C12,3.35553,1.53152,1.11381,1.2005,82.86,-0.2348,0.0157,0.2506,1095.9818,0.162036,-385.905773,-385.898622,-385.897678,-385.937191,29.033,-1922.8682985921,-1935.268503941,-1945.937411959,-1793.328478177
gdb_12272,COC1CC(O)C1=O,4.24183,1.4195,1.1536,2.061,62.05,-0.2361,-0.035,0.2011,1026.2448,0.12811,-420.859261,-420.850691,-420.849747,-420.892581,29.985,-1524.5205653201,-1533.3627946391,-1542.253342151,-1418.160299856
gdb_80801,CC1C2OC1(C#C)C2C,1.92489,1.69762,1.20226,2.0259,83.28,-0.239,0.0158,0.2548,1144.4111,0.156675,-385.792933,-385.783926,-385.782982,-385.826155,34.699,-1852.0601830321,-1863.295731677,-1873.964639695,-1723.652388853
gdb_128928,C(C#N)N=c1[nH]nn[nH]1,3.81115,1.22883,0.95842,3.0437,65.62,-0.2358,-0.0297,0.2061,1122.2226,0.090412,-445.079793,-445.071945,-445.071,-445.112949,27.576,-1277.118239471,-1283.746617038,-1290.856921517,-1187.189297172
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_44310,O=C1CC2C3C4CC13C24,3.23874,1.89075,1.41276,3.103,76.78,-0.2287,-0.0071,0.2216,913.0474,0.137985,-384.625556,-384.619347,-384.618403,-384.655953,26.091,-1747.3722290531,-1758.5864423921,-1768.0693584,-1630.562683721
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_45000,O=C1OC2CC2(O1)C#C,3.68035,1.33343,1.11332,4.8576,65.13,-0.2696,0.0014,0.271,1039.9417,0.088049,-456.551642,-456.544457,-456.543513,-456.583395,27.418,-1428.3240631291,-1435.3703616901,-1442.4812936781,-1338.5952962011
gdb_70439,CC12CC1CC2C1CO1,3.01429,1.24365,1.14055,1.8013,82.18,-0.2397,0.0884,0.3281,1193.5524,0.182384,-387.041951,-387.033362,-387.032418,-387.075122,33.239,-2007.97859928,-2021.2535521751,-2033.108452203,-1866.1678403701
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_49702,O=CN1C2CCC12C=O,3.27207,1.21593,1.0451,1.1788,72.13,-0.2639,-0.0476,0.2162,1138.9084,0.123046,-437.870691,-437.862519,-437.861575,-437.903829,29.537,-1615.9166236611,-1625.009229071,-1633.899149074,-1506.948430793
gdb_29417,c1c(c[nH]c1OC=O)N,5.05244,0.86578,0.75849,3.8113,71.14,-0.1888,-0.0053,0.1835,1414.5551,0.112729,-453.986936,-453.978339,-453.977394,-454.020686,31.112,-1540.257236022,-1548.193969854,-1556.490266343,-1438.050452629
gdb_33838,N#CC12CC1C1(CO1)C2,4.37684,1.09093,1.00731,2.8161,75.22,-0.2786,0.0105,0.2891,1168.2193,0.124409,-400.712348,-400.704776,-400.703832,-400.744515,29.107,-1653.2308188371,-1662.700557156,-1671.590477159,-1543.909338402
gdb_104174,CCC1(C)OCC(C)O1,2.96499,1.0904,1.06435,0.8899,81.9,-0.2447,0.0857,0.3304,1331.0635,0.203779,-425.452009,-425.441865,-425.440921,-425.487129,37.898,-2128.275212125,-2142.350866504,-2155.391758542,-1974.060482812
gdb_46566,O=C1CCC23CC(O2)C13,3.06008,1.73603,1.35547,3.3971,72.27,-0.2347,-0.0201,0.2146,956.0623,0.136411,-421.769821,-421.762904,-421.76196,-421.801134,27.953,-1701.223962175,-1711.9932716331,-1721.476187641,-1584.733191415
gdb_27318,Cc1[nH]cc(c(=O)n1)N,3.30039,1.38752,0.98384,6.7243,77.45,-0.1985,-0.0118,0.1867,1156.7642,0.125902,-434.138142,-434.129768,-434.128824,-434.171513,31.416,-1622.8694233811,-1631.834644464,-1640.724564467,-1513.687249944
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_80402,CC1C2CC(C)(C)OC12,2.84631,1.35784,1.22028,1.2802,84.88,-0.2304,0.0767,0.3071,1177.6267,0.205047,-388.29529,-388.285973,-388.285029,-388.328716,36.645,-2166.6084819171,-2181.2037137481,-2194.244605786,-2011.5867760301
gdb_9091,OC(COC=O)C#N,6.50143,0.98175,0.89423,1.832,56.57,-0.2937,-0.0124,0.2813,1181.7705,0.093528,-435.754024,-435.745686,-435.744742,-435.787643,28.033,-1310.2218492571,-1316.543374923,-1323.65493442,-1223.797544723
gdb_66549,OC12C3C1N1C3C(=O)C21,3.19203,1.77736,1.46713,2.6604,64.18,-0.2362,-0.0321,0.2041,872.3716,0.1012,-436.588783,-436.582374,-436.581429,-436.619441,25.891,-1439.359436403,-1447.7812346921,-1455.484535176,-1342.205982987
gdb_56912,CC1(C)NC1C(N)C#N,2.93697,0.99633,0.8859,5.642,80.31,-0.2567,0.0233,0.28,1392.1436,0.169907,-399.314818,-399.304594,-399.30365,-399.350093,37.282,-1869.7258164,-1881.0849843181,-1892.346888341,-1735.2525202271
gdb_128196,CNc1cc(=O)[nH]nc1,3.87704,1.12546,0.87765,5.4642,78.32,-0.215,-0.0426,0.1724,1267.1065,0.126299,-434.105401,-434.097115,-434.096171,-434.138716,30.356,-1602.324151212,-1611.344593087,-1620.2345130901,-1493.106837271
gdb_50873,C1CC1OC(=O)NC=O,5.83797,0.77385,0.72053,4.9083,68.89,-0.264,-0.019,0.245,1534.3475,0.122969,-475.062854,-475.053915,-475.052971,-475.09812,30.99,-1599.8247828651,-1608.4354613631,-1617.3253813661,-1491.935905477
gdb_113579,CCC1CC11COCO1,3.6246,0.96797,0.90859,1.5168,79.07,-0.2407,0.087,0.3277,1393.7785,0.182275,-424.211849,-424.202706,-424.201762,-424.246675,33.602,-1977.915270599,-1990.8419559991,-2002.696856027,-1836.8870154121
gdb_20813,CCc1cc(no1)O,6.19109,1.23888,1.11003,1.9095,64.0,-0.2463,0.0005,0.2467,1062.2143,0.119076,-399.808065,-399.800551,-399.799607,-399.840438,27.399,-1480.4662959751,-1489.082622054,-1497.380173561,-1380.1451771271
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_11704,CC1CC2(CN12)C#N,5.72329,1.38871,1.26461,4.8118,70.44,-0.2582,0.0008,0.259,971.1716,0.131028,-342.756108,-342.74872,-342.747775,-342.787545,27.842,-1572.26772513,-1581.8522975961,-1590.742217599,-1464.8777173971
gdb_117904,CCCN(C)C(=O)C#N,3.49595,0.87497,0.75115,5.2237,79.6,-0.2656,-0.0473,0.2183,1535.2863,0.157788,-419.247175,-419.236737,-419.235792,-419.283638,35.74,-1839.5501636081,-1849.8864918561,-1860.554772365,-1712.55991226
gdb_76033,OC1C(C#N)C1(O)C#C,2.76525,1.2284,1.07921,5.1945,71.11,-0.2608,-0.0094,0.2514,1127.827,0.097795,-436.632591,-436.623547,-436.622603,-436.666182,33.085,-1466.849350675,-1473.617662749,-1481.321590742,-1371.536381156
gdb_74315,CC1=CC(C=O)C2CC12,3.13472,1.18258,0.95574,3.4022,82.89,-0.2332,-0.0205,0.2128,1258.8333,0.158964,-385.903054,-385.894602,-385.893657,-385.93648,31.977,-1921.162101621,-1932.7459177611,-1943.41419827,-1792.8823192781
gdb_112393,[NH3+]CC1OC(=O)[N-]C1=O,3.47453,1.26041,0.97126,8.6192,63.88,-0.2743,-0.0263,0.248,1146.9746,0.114676,-491.140306,-491.132699,-491.131755,-491.172604,28.413,-1499.8224385891,-1508.3797788221,-1516.6767028201,-1396.4484884561
gdb_67482,CC12C3CC3C1C2C#C,2.39862,1.62063,1.21371,1.0869,86.27,-0.2096,0.043,0.2526,1099.2293,0.15772,-348.647164,-348.638793,-348.637849,-348.679519,33.571,-1897.264676374,-1908.8999482521,-1919.56885627,-1768.5688555641
gdb_7627,NC(=O)C1CC(=O)O1,4.99172,1.39643,1.21957,1.1445,54.37,-0.2628,-0.0052,0.2576,936.6407,0.095416,-435.796262,-435.788891,-435.787947,-435.82869,26.341,-1336.7265743991,-1343.654901268,-1350.766460765,-1249.554906646
gdb_70010,CC12NC1C1OCC=C21,3.70116,1.41043,1.20885,2.5814,78.98,-0.2233,0.0004,0.2237,1067.5278,0.148126,-401.869771,-401.862179,-401.861235,-401.901598,29.792,-1751.67254823,-1762.9068418571,-1772.98275387,-1628.766752963
gdb_99288,CCC(=O)COC1CC1,2.62307,0.97351,0.87074,1.6684,78.98,-0.232,-0.0163,0.2157,1461.8759,0.179482,-424.218256,-424.207938,-424.206994,-424.255901,36.365,-1981.9357207621,-1994.125083087,-2005.979983115,-1842.676413446
gdb_6100,CC(O)CNC(N)=O,4.79209,0.96139,0.82706,2.6324,65.76,-0.2405,0.0609,0.3014,1363.2141,0.153133,-418.302005,-418.292538,-418.291594,-418.33681,34.051,-1641.1286802631,-1651.184511988,-1661.26105151,-1521.9691137261
gdb_108494,COC12CCC1CC=C2,2.57786,1.5642,1.23877,0.9062,83.65,-0.2418,0.0182,0.26,1114.903,0.183202,-387.08344,-387.075043,-387.074099,-387.116259,32.774,-2034.013320181,-2047.408754804,-2059.263654832,-1891.9816781031
gdb_65160,CC1(CC1)C1NC1C#C,2.70447,1.20013,1.05649,1.538,85.94,-0.2374,0.0356,0.2731,1241.4143,0.16944,-365.936654,-365.927356,-365.926412,-365.970884,35.716,-1929.975465526,-1941.916961796,-1953.178865819,-1795.4626362861
gdb_68389,CC12CC(CC3OC13)O2,2.63551,1.93755,1.45994,0.3607,73.39,-0.2421,0.0711,0.3132,956.2993,0.160467,-423.004738,-422.99751,-422.996565,-423.035821,29.947,-1848.293874014,-1860.6451336611,-1871.31341417,-1718.2878144121
gdb_106426,OCC12CC(O1)C21CN1,2.16527,1.76853,1.2921,1.5772,72.05,-0.2436,0.0421,0.2857,1039.1489,0.147029,-438.969573,-438.961329,-438.960385,-439.002496,31.602,-1677.6233486851,-1688.447878935,-1698.523790948,-1555.14927961
gdb_5851,CCC(C)C(C)(C)C,2.6994,1.34623,1.17417,0.0397,88.01,-0.2933,0.0754,0.3687,1243.3438,0.244084,-315.488437,-315.477545,-315.476601,-315.523304,41.335,-2327.648626623,-2343.9211900111,-2358.741697573,-2156.172379738
gdb_95867,OC1CCNC(C1)C#N,2.40743,1.33115,1.09045,2.8894,75.08,-0.2505,0.0293,0.2797,1170.7352,0.161716,-419.225797,-419.217295,-419.21635,-419.258812,32.576,-1826.135276206,-1837.6864618781,-1848.354742387,-1696.981373826
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_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_71727,CC12CC3C4C3C1(C)C24,2.48864,2.00718,1.46004,0.1435,85.08,-0.2102,0.0921,0.3024,997.9591,0.183315,-349.925172,-349.917345,-349.916401,-349.956741,32.344,-2071.374578532,-2085.1283207941,-2096.983220822,-1928.8145738761
gdb_93976,CC1CCC(C=O)=CN1,4.36354,0.95295,0.80839,6.0107,88.01,-0.205,-0.0166,0.1884,1420.5141,0.172173,-403.195899,-403.187019,-403.186075,-403.229428,33.574,-1955.9781834681,-1968.1813509911,-1979.443255014,-1820.7694467471
gdb_98592,CNC(=O)C1C(C)N1C,2.98476,1.01006,0.97496,2.6433,83.05,-0.2169,0.0192,0.2361,1376.739,0.181026,-420.410409,-420.399818,-420.398874,-420.446464,37.486,-1941.6383478001,-1953.655772659,-1965.510672687,-1801.021111008
gdb_88162,CC1COCC11CN1C,2.467,1.37024,1.20895,2.0186,82.02,-0.2293,0.0817,0.311,1178.9331,0.194254,-404.321531,-404.312402,-404.311458,-404.355488,34.789,-2034.4707742421,-2048.2947975121,-2060.742693545,-1886.159649601
gdb_38312,C1C2OC1C1CCC2O1,2.89699,1.89759,1.87843,2.6646,72.06,-0.2358,0.0674,0.3032,863.3475,0.164121,-422.995801,-422.989854,-422.988909,-423.025704,26.412,-1842.685826081,-1855.8409247571,-1866.509205266,-1711.9393058591
gdb_93593,CC1CNC(=NC1)C#N,4.754,0.98078,0.84082,5.6065,80.13,-0.2396,-0.0319,0.2077,1349.039,0.148932,-398.161378,-398.152365,-398.151421,-398.196077,32.448,-1773.783455354,-1784.125431183,-1794.201343196,-1652.319675769
gdb_72979,NC1(C#N)C2OCC12O,2.71979,1.54804,1.22028,2.6976,66.38,-0.2394,0.0036,0.243,1011.4084,0.111249,-453.887217,-453.878531,-453.877587,-453.920395,31.692,-1477.682666051,-1485.563551582,-1493.86047558,-1375.11694751
gdb_109138,C1CC(=CCC1=O)CO,3.90388,0.96028,0.80654,3.9331,78.31,-0.2328,-0.0095,0.2232,1398.3341,0.158969,-423.05793,-423.048941,-423.047997,-423.092212,33.051,-1881.6723327421,-1892.91854904,-1903.587457058,-1753.6736744311
gdb_46928,O=C1OCC2CC2CO1,3.41257,1.40711,1.10242,5.9195,68.62,-0.2727,0.0377,0.3104,1078.1096,0.13782,-458.981318,-458.973851,-458.972907,-459.01367,28.526,-1697.2643803851,-1707.6879323841,-1717.170848392,-1581.169567804
gdb_107865,COC12CC3C1C(=O)C23,2.7583,1.57546,1.20433,3.8923,73.1,-0.2409,0.007,0.2479,1051.3293,0.135188,-421.760157,-421.752411,-421.751467,-421.792708,29.447,-1695.1597151991,-1705.408819696,-1714.891735704,-1579.445800581
gdb_84182,CC1C=C(CC1=O)C#N,3.48663,1.07582,0.86035,2.9582,78.44,-0.2625,-0.0559,0.2066,1289.6351,0.123832,-400.803404,-400.794963,-400.794019,-400.837007,30.655,-1710.3692783411,-1719.2937113391,-1728.183631342,-1601.9489008301
gdb_82217,OC1C2CC2C2CC12O,2.40487,1.79746,1.3321,1.5754,73.03,-0.24,0.0653,0.3053,1009.9251,0.1598,-422.993281,-422.985222,-422.984278,-423.025318,32.605,-1841.1045034011,-1852.9343030691,-1863.603211087,-1711.6970873851
gdb_106376,COC12CC(C1)C(O)C2,3.3927,1.20013,1.10387,2.1341,78.28,-0.241,0.079,0.3201,1191.0064,0.183035,-424.205129,-424.196547,-424.195603,-424.238136,33.693,-1973.6984101191,-1986.9771280681,-1998.832028096,-1831.528716061
gdb_6707,CC(C)OCCC#N,6.11831,0.77196,0.71538,4.0254,73.5,-0.2691,0.034,0.3031,1566.5869,0.163215,-365.081397,-365.071668,-365.070724,-365.116942,33.596,-1787.975198898,-1798.756431027,-1809.425966554,-1663.158638726
gdb_116476,CCC1CCCOC=N1,3.07559,1.11527,0.86921,2.1287,84.85,-0.2388,0.0179,0.2567,1393.5705,0.195316,-404.364742,-404.355557,-404.354613,-404.399256,34.425,-2061.586065641,-2075.3749484071,-2087.82284444,-1913.6244635131
gdb_61316,CC(CC#CC#C)C#C,6.31922,0.5873,0.55182,0.4991,98.21,-0.2453,-0.0169,0.2283,1923.6896,0.132038,-347.472768,-347.462618,-347.461674,-347.508265,36.732,-1788.172236724,-1796.9140646031,-1806.396980611,-1674.8190109641
gdb_35665,C#CC1CCC(C1)C#N,4.1882,0.904,0.78948,3.7574,82.75,-0.2706,0.0279,0.2984,1411.2076,0.148408,-364.812727,-364.804018,-364.803073,-364.847516,32.327,-1852.5527775971,-1863.0867711801,-1873.162055684,-1731.7616876601
gdb_121831,CCC(C)(C)CCOC,3.66165,0.64897,0.63778,0.9487,93.64,-0.2489,0.0726,0.3216,1969.5511,0.248745,-390.692018,-390.679764,-390.678819,-390.730231,43.987,-2414.8736326411,-2431.1800815151,-2446.592330064,-2236.1138887931
gdb_23184,ON=C1COCC11CN1,2.31079,1.61645,1.04458,1.5585,72.37,-0.2374,-0.0111,0.2263,1125.0687,0.136418,-455.073267,-455.065087,-455.064143,-455.106197,30.686,-1594.088095587,-1604.06360616,-1613.546522168,-1477.995793042
gdb_6022,CC(O)C(C)(C)C#N,2.57455,1.73447,1.39231,3.5154,71.21,-0.2817,0.0341,0.3158,992.7853,0.162845,-365.087401,-365.077668,-365.076724,-365.12103,35.691,-1791.7427629341,-1802.521485027,-1813.191020554,-1665.723895518
gdb_14443,OC12CC3CCC1C23,4.0382,2.02315,1.73537,1.2243,70.16,-0.2421,0.0828,0.3249,811.3083,0.155949,-347.785157,-347.778579,-347.777635,-347.815352,27.208,-1751.0287239961,-1762.899311749,-1772.975851271,-1629.848578479
gdb_72684,OC12CCC1(OC2)C#N,2.35858,1.51191,1.46463,4.8697,69.66,-0.2666,-0.0067,0.2599,998.7961,0.123643,-437.860465,-437.852377,-437.851433,-437.893236,30.413,-1609.499716627,-1618.6450327931,-1627.534952796,-1500.3012279561
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_130583,O=C1C=C(ON=N1)C#C,2.04422,0.91435,0.64663,3.5743,66.46,-0.2676,-0.0683,0.1993,1564.8147,0.058235,-451.568553,-451.557471,-451.556527,-451.610939,32.713,-1278.4033779031,-1281.2265408941,-1287.1514808721,-1208.357685778
gdb_5465,c1nc(c(o1)C#N)N,3.70704,1.99981,1.30004,3.7276,61.55,-0.2309,-0.0412,0.1896,837.4353,0.074322,-393.625687,-393.619132,-393.618188,-393.656472,23.879,-1205.8325895621,-1211.495858287,-1217.421425774,-1130.8967198
gdb_102923,OCC(CCC#N)C=O,3.12277,0.76393,0.64602,5.6567,73.31,-0.2607,-0.0377,0.223,1662.8054,0.145162,-439.104333,-439.094057,-439.093112,-439.140796,34.929,-1762.1864615251,-1771.735893487,-1781.811177991,-1641.9337743101
gdb_1701,CC1(CCO1)C#N,4.09888,2.40268,1.98579,4.2051,57.47,-0.2766,0.0086,0.2852,695.0499,0.112959,-324.573162,-324.566166,-324.565222,-324.604197,24.899,-1373.5864530591,-1381.6392760561,-1389.344459067,-1281.808869246
gdb_96091,CC1CC2(CO2)CCO1,2.82402,1.29909,1.00959,1.5941,78.57,-0.2544,0.078,0.3324,1234.4894,0.18311,-424.224006,-424.21558,-424.214636,-424.256764,33.18,-1985.543897512,-1998.9205068651,-2010.775406893,-1843.217953713
gdb_10783,CC1C(O)C(O)C1O,3.02577,1.90142,1.61139,1.1289,63.11,-0.2579,0.0576,0.3155,878.2557,0.153768,-422.062272,-422.054178,-422.053234,-422.094166,31.31,-1651.5691750051,-1662.487204096,-1672.563743618,-1530.943119935
gdb_96975,CN=C1CC2(O)CC2O1,4.22652,1.09088,0.97245,2.4923,74.94,-0.2378,0.0253,0.2631,1243.3208,0.146628,-439.07876,-439.070082,-439.069138,-439.112391,32.497,-1746.139173868,-1756.6913652121,-1766.767277225,-1624.109381165
gdb_8519,CC12CC3C1C3(O)C2,4.18974,1.83041,1.59608,1.1197,71.43,-0.2383,0.0825,0.3209,864.1116,0.15355,-347.755139,-347.747924,-347.74698,-347.785815,29.365,-1732.192158834,-1743.6630233541,-1753.739562876,-1611.3138451461
gdb_131758,c1c(c(no1)CO)C=O,1.96197,1.69194,0.94447,1.5063,65.33,-0.2621,-0.0639,0.1982,1154.3626,0.100519,-473.818226,-473.810127,-473.809183,-473.851657,28.445,-1446.661131127,-1454.021811697,-1461.72573969,-1350.991736496
gdb_111585,OCC1C2CC3CC1C23,3.13259,1.34362,1.2289,1.1647,81.12,-0.2549,0.0735,0.3284,1112.3385,0.184522,-387.04104,-387.033235,-387.032291,-387.073443,31.297,-2007.4069385811,-2021.173858532,-2033.02875856,-1865.1142527591
gdb_71518,CC12CC3C1NC23C#N,2.5232,1.56798,1.46163,4.3122,78.04,-0.2507,0.0046,0.2553,997.3033,0.136611,-380.796758,-380.78913,-380.788186,-380.828672,29.721,-1693.927915032,-1704.2510655911,-1713.733981599,-1577.710110687
gdb_48794,O=CC12CN1CC21CO1,2.77554,1.51863,1.16497,4.0826,70.38,-0.2498,-0.0466,0.2031,1051.6174,0.122848,-437.814626,-437.806797,-437.805853,-437.847151,29.245,-1580.735331576,-1590.0431725731,-1598.933092576,-1471.382475691
gdb_72323,CC12CN=C3OCC1C23,3.25581,1.75579,1.36839,3.4597,75.37,-0.2463,-0.0245,0.2218,962.7941,0.148962,-401.893066,-401.885979,-401.885035,-401.924094,28.883,-1766.290370385,-1777.8415560571,-1787.91746807,-1642.883195427
gdb_118773,CC1(O)CC1(O)CCO,3.06682,1.05987,0.91665,2.9301,75.98,-0.2283,0.062,0.2903,1347.9064,0.179417,-461.344103,-461.333777,-461.332833,-461.378753,39.266,-1924.2299931221,-1936.4137078661,-1948.268607894,-1782.835272679
gdb_5580,CNc1ccoc1N,3.35706,1.81822,1.21694,0.8024,68.57,-0.1791,0.03,0.2091,974.6822,0.131791,-379.932806,-379.924849,-379.923905,-379.965215,29.235,-1546.471457649,-1555.698349985,-1564.588897497,-1439.435364992
gdb_123278,C#CC#Cc1c[nH]nn1,9.85242,0.67894,0.63517,4.4236,90.8,-0.2338,-0.0426,0.1912,1611.3537,0.078309,-394.47485,-394.467386,-394.466442,-394.507368,27.24,-1344.0088163441,-1349.9914871501,-1356.509423133,-1261.2893249461
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_65416,CC1(OC1CC#C)C#C,3.92847,0.85893,0.77793,1.945,82.23,-0.2581,0.0207,0.2787,1469.7433,0.1312,-384.601724,-384.59189,-384.590946,-384.636719,35.891,-1732.417434565,-1741.356927779,-1750.839843787,-1618.493175615
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_101628,CCC(C)CC(C)C#C,2.50322,0.81371,0.73695,0.5232,94.95,-0.2587,0.0554,0.3141,1741.926,0.225647,-352.33927,-352.327551,-352.326607,-352.376877,42.73,-2330.539560586,-2345.4052487961,-2359.632132844,-2165.026531728
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_42702,O=C1C2C3C4C(CN24)N13,3.26848,2.07001,1.9373,3.1787,67.54,-0.2258,-0.0296,0.1963,769.9402,0.115299,-416.713149,-416.707499,-416.706554,-416.743014,23.607,-1505.1292822021,-1514.915912566,-1523.212209055,-1400.7406500161
gdb_99620,COC(C#N)C1(O)CC1,2.28624,1.32069,1.0515,4.0828,73.06,-0.2667,0.0144,0.2811,1217.3729,0.145092,-439.064459,-439.054762,-439.053818,-439.099223,34.917,-1737.165167659,-1747.0779273321,-1757.153839345,-1615.846342653
gdb_125715,CC1=NOC(=N)N=C1C,2.99597,1.46788,0.99735,4.7099,77.44,-0.2479,-0.0853,0.1627,1153.082,0.122986,-434.056516,-434.048059,-434.047115,-434.090499,31.046,-1571.648373747,-1580.561511583,-1589.451431586,-1462.850235818
gdb_95903,CC1(NCCC1O)C#N,2.0786,1.59909,1.27779,3.2931,75.32,-0.2457,0.0344,0.2801,1092.166,0.15976,-419.221282,-419.212058,-419.211114,-419.25559,34.294,-1823.302073071,-1834.4001972451,-1845.069105263,-1694.959539828
gdb_101997,CNC(C=O)C#CC=O,3.54112,0.69313,0.6078,2.717,79.39,-0.2422,-0.074,0.1683,1769.2968,0.12064,-437.847789,-437.837539,-437.836594,-437.884768,33.677,-1601.545412543,-1609.334054251,-1618.223346745,-1494.987481744
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_46241,O=C1NCC11OC1C#C,2.90259,1.37429,1.07073,3.9066,69.96,-0.2539,-0.0033,0.2506,1095.7881,0.098877,-436.63549,-436.627176,-436.626232,-436.66877,30.065,-1468.668499266,-1475.8948929101,-1483.598820903,-1373.160374448
gdb_55744,CC(=O)OC12CC(C1)C2,3.97794,1.11993,1.02503,1.5644,76.57,-0.2662,0.0136,0.2799,1231.794,0.158699,-423.019486,-423.011032,-423.010088,-423.053418,31.574,-1857.548376746,-1869.130310359,-1879.799218377,-1729.330090285
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_114549,CCC1CC2CC1(O)C2,2.5727,1.37849,1.09201,1.2859,84.94,-0.2532,0.0762,0.3295,1229.2671,0.207073,-388.290925,-388.282188,-388.281244,-388.323888,35.213,-2163.8694051321,-2178.8285921831,-2191.869484221,-2008.5571625781
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_57900,CC(O)C(=O)C1OC1C,2.48105,1.14542,1.05724,2.5553,72.62,-0.2631,-0.0403,0.2229,1261.3758,0.155811,-460.160938,-460.150989,-460.150045,-460.19622,35.775,-1809.6349270511,-1820.2781072,-1830.947015218,-1682.007754068
gdb_120842,CCCC1CC1CCO,3.23653,0.59676,0.53736,1.3267,90.55,-0.2607,0.0813,0.342,2157.7876,0.227591,-389.480546,-389.469355,-389.468411,-389.51802,40.179,-2282.5156693071,-2297.7120547601,-2311.938938808,-2116.6631580801
gdb_1862,CC1CC=C(C)C1,5.51087,1.83913,1.467,0.2318,73.57,-0.2237,0.0359,0.2596,891.0964,0.172034,-273.812813,-273.805266,-273.804322,-273.844104,28.533,-1808.564396697,-1820.7154809731,-1831.385644009,-1684.084181349
gdb_5954,CCC(C)(C)NC=O,3.94447,1.21773,1.18097,3.6955,75.45,-0.245,0.0324,0.2775,1140.3731,0.187,-366.302619,-366.292818,-366.291874,-366.336528,36.169,-1926.451374982,-1938.9645319511,-1950.820059488,-1787.2372483141
gdb_28873,Cc1cccc(c1N)N,2.28366,1.78592,1.01191,1.27,88.29,-0.184,0.0219,0.2059,1169.3015,0.162008,-382.145807,-382.137276,-382.136332,-382.178226,33.998,-1912.616684059,-1924.150299479,-1934.819207497,-1783.344809987
gdb_89521,CC1CC2(O)CCCC12,2.17644,1.6683,1.23604,1.2025,84.18,-0.247,0.0779,0.3248,1142.8284,0.206817,-388.30249,-388.293705,-388.292761,-388.335399,35.443,-2171.126546717,-2186.055613336,-2199.096505374,-2015.780418677
gdb_100795,OCC(O)C(O)C1CC1,2.55313,1.20177,1.05319,3.1379,74.11,-0.2526,0.0526,0.3052,1246.325,0.18176,-461.338405,-461.32857,-461.327625,-461.373036,37.059,-1920.6544468401,-1933.146268503,-1945.000541022,-1779.247803726
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_52606,CC#CC(C)([NH3+])C([O-])=O,2.47675,1.01579,0.90764,5.1265,77.0,-0.2452,0.0182,0.2634,1398.1174,0.145174,-439.097215,-439.086687,-439.085742,-439.134819,36.67,-1757.7198524631,-1767.1111521571,-1777.186436661,-1638.183153017
gdb_41914,C1CC2COC3C1C3C2,2.15992,2.10326,1.83767,1.3248,79.9,-0.2249,0.0746,0.2995,928.5318,0.187763,-387.096355,-387.089507,-387.088563,-387.127263,28.93,-2042.1175989161,-2056.4850449801,-2068.339945008,-1898.8867871391
gdb_16533,CC1C2OCC2N1C,2.9287,2.18019,1.4955,1.9815,72.06,-0.2114,0.0756,0.2871,909.4676,0.165106,-365.012707,-365.004824,-365.00388,-365.04467,29.701,-1744.871605688,-1756.811219431,-1767.480754958,-1617.807308278
gdb_13594,CCC(=O)C1CC1C,4.09861,1.18705,1.10511,2.4795,76.71,-0.239,-0.0078,0.2312,1194.0777,0.175359,-349.026414,-349.01717,-349.016226,-349.060684,33.411,-1902.077042895,-1914.0517971421,-1925.314328674,-1770.083034781
gdb_74806,NC1=NC2CC2(O)C1=O,2.76526,1.70728,1.19053,1.1641,68.31,-0.2318,-0.0649,0.1669,1000.5644,0.112543,-453.957364,-453.949246,-453.948302,-453.989689,30.992,-1521.700539874,-1529.937850517,-1538.234774515,-1418.599556156
gdb_74187,NC1=CC(=O)CC2NC12,2.41921,1.6637,1.07918,6.0501,78.72,-0.2165,-0.024,0.1925,1097.2246,0.138345,-418.023733,-418.016015,-418.01507,-418.055958,30.438,-1699.680917544,-1709.946964784,-1719.429253283,-1583.402244826
gdb_29078,OC1=NC=NC=CC1=N,2.74998,1.74142,1.09549,2.1321,77.6,-0.2393,-0.0759,0.1634,1022.716,0.10373,-432.890475,-432.883352,-432.882408,-432.922619,26.861,-1467.798771792,-1475.7719011461,-1483.475829139,-1371.217606584
gdb_64283,CC1(C)CCC2CCC12,2.51108,1.43064,1.22877,0.0732,91.3,-0.274,0.0783,0.3523,1198.5129,0.2305,-352.367022,-352.35807,-352.357126,-352.40032,36.433,-2347.9541903541,-2364.5561959671,-2378.783080015,-2179.7372252151
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_127382,CN1CC1C1=CON=N1,3.91409,1.12509,1.06084,2.3133,72.03,-0.2349,-0.0449,0.19,1154.4304,0.124186,-434.007136,-433.999335,-433.998391,-434.04006,28.727,-1540.661979327,-1549.986763067,-1558.87668307,-1431.199309367
gdb_48838,O=CC12NC1CCC=C2,2.84777,1.43537,1.13293,2.762,79.28,-0.2476,-0.0295,0.2181,1107.5408,0.148997,-401.947631,-401.93986,-401.938916,-401.980027,30.027,-1800.53039897,-1811.6523684861,-1821.728280499,-1677.981656324
gdb_10049,OCC(CC#C)C#N,3.54236,1.25476,0.98757,3.0625,66.88,-0.2764,0.0197,0.2961,1138.2625,0.116893,-362.636388,-362.627519,-362.626575,-362.670267,31.041,-1509.4132861451,-1517.179965038,-1525.477516545,-1410.293219523
gdb_45453,N=C1OC2COC2C1=O,2.82986,1.74421,1.23602,4.9316,64.09,-0.2552,-0.083,0.1722,963.7966,0.101644,-473.814333,-473.807278,-473.806334,-473.846406,26.119,-1444.21823859,-1452.234038556,-1459.937966549,-1347.696686737
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_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_1931,CC12CC1(O)CC2,3.41345,2.89401,2.14953,1.0365,64.6,-0.2387,0.0827,0.3214,701.3287,0.147743,-309.692993,-309.68579,-309.684845,-309.723541,27.719,-1597.043035468,-1607.632249843,-1617.11579336,-1485.2115190331
gdb_86170,CC1CN(C)C(=N1)C#N,2.85088,1.27555,0.93313,4.9456,81.27,-0.2321,-0.0449,0.1871,1259.1036,0.148086,-398.155405,-398.146356,-398.145412,-398.189316,32.498,-1770.035344097,-1780.3547296021,-1790.430641615,-1648.0770874201
gdb_41766,C1OC2C=CCN3C1C23,2.60405,2.14925,1.6128,0.5921,74.64,-0.2207,0.0114,0.2321,886.883,0.151117,-401.92193,-401.915332,-401.914388,-401.952928,26.98,-1784.402790161,-1796.260827734,-1806.336739747,-1660.976789933
gdb_130699,C#Cc1ccc(=O)[nH]n1,5.78017,1.04671,0.88623,2.8232,79.55,-0.2376,-0.0744,0.1633,1201.8803,0.090333,-415.613706,-415.606447,-415.605503,-415.645514,27.558,-1443.070524629,-1450.070387524,-1457.181319512,-1353.272104202
gdb_116710,COC=NC1CC1CO,2.81161,0.87727,0.75069,4.6966,80.07,-0.2424,0.005,0.2474,1579.2243,0.169319,-440.25329,-440.243186,-440.242242,-440.289765,35.453,-1855.315699724,-1866.750168722,-1878.012072745,-1721.699580845
gdb_44306,N=C1OC2C3C4CC13C24,3.49254,1.90168,1.45761,3.0645,74.21,-0.2555,0.0225,0.278,881.9849,0.126919,-400.663098,-400.657166,-400.656222,-400.693166,25.162,-1622.326000587,-1632.824853666,-1641.714773669,-1511.687378761
gdb_78634,OC1C2C3C(C=O)C2C13,5.72436,0.94433,0.92148,3.8056,73.84,-0.2415,-0.0232,0.2183,1258.1134,0.135254,-421.749179,-421.74152,-421.740576,-421.781615,29.245,-1688.2709213971,-1698.5746191771,-1708.057535185,-1572.4848432441
gdb_35756,C#CC1OCC2CC1C2,3.04273,1.47152,1.31882,1.4973,80.11,-0.2544,0.037,0.2914,1040.2514,0.160704,-385.840371,-385.832751,-385.831807,-385.872314,30.696,-1881.8279549741,-1893.933858602,-1904.60276662,-1752.617576784
gdb_109607,CCC1C(C)C1(O)C#C,1.93193,1.33541,0.99959,1.1042,86.81,-0.2332,0.0345,0.2677,1326.5822,0.178814,-387.047383,-387.03664,-387.035696,-387.082954,39.507,-2011.3872281681,-2023.3105266771,-2035.165426705,-1871.082490858
gdb_61232,CC(CC#C)C1CN1C,2.897,0.94435,0.78494,0.888,88.78,-0.2254,0.0526,0.278,1516.8556,0.191469,-367.149381,-367.13893,-367.137986,-367.184957,38.597,-2063.1209526551,-2076.1160365361,-2088.563932569,-1916.0817887571
gdb_127910,CN=C1NC(=O)NN=N1,3.96392,1.20946,0.93202,0.5093,72.29,-0.256,-0.0816,0.1744,1179.8121,0.101796,-466.191579,-466.183543,-466.182599,-466.224908,28.591,-1359.193279126,-1366.592237745,-1374.296165738,-1262.739498245
gdb_71371,CC12C3C(CC13O)C2=O,2.61812,1.80332,1.27306,4.048,72.75,-0.2347,0.0101,0.2448,995.0106,0.134693,-421.798258,-421.790138,-421.789193,-421.830545,31.384,-1719.068435608,-1729.0828517391,-1738.5651402381,-1603.188858614
gdb_78157,OC1C2C1C(=O)CC2=O,2.20834,1.7574,1.28026,3.3437,66.22,-0.2428,-0.0296,0.2132,993.0343,0.111972,-457.791505,-457.783911,-457.782967,-457.823746,29.085,-1578.497634482,-1587.06438735,-1595.361311348,-1475.7041301741
gdb_24099,c1c[nH]cc1NCC#N,7.08618,0.74707,0.67978,5.2041,77.06,-0.1946,0.0224,0.217,1546.4077,0.126176,-396.960417,-396.952075,-396.951131,-396.994116,30.588,-1648.021239119,-1657.007167999,-1665.897088002,-1539.300912306
gdb_43115,O=C1C2CC3CCC2C13,3.57191,1.51445,1.45139,3.2266,77.88,-0.2297,0.0016,0.2314,970.499,0.163413,-385.91087,-385.904349,-385.903405,-385.941535,27.498,-1926.066711965,-1938.8622479841,-1949.531156002,-1796.054377273
gdb_116137,CCC1CCOC(C)=N1,2.54605,1.21611,0.87265,1.6481,85.01,-0.2379,0.0311,0.2689,1400.1346,0.194455,-404.386064,-404.376528,-404.375584,-404.420529,35.452,-2074.965812539,-2088.5344396461,-2100.982335679,-1926.97346247
gdb_102291,CC(C)CC(CO)C#C,2.42341,0.86259,0.73637,1.5203,88.43,-0.2583,0.0451,0.3033,1663.8499,0.202651,-388.262182,-388.250929,-388.249985,-388.299073,41.108,-2145.8329139451,-2159.2132883521,-2172.25418039,-1992.9855267431
gdb_79399,CC1C2C3CC2(O)C13C,2.38534,1.5271,1.42662,1.4204,82.92,-0.2464,0.0732,0.3196,1084.7464,0.181216,-387.02853,-387.019698,-387.018754,-387.061171,34.934,-1999.5568009911,-2012.6792691991,-2024.534169227,-1857.4134623111
gdb_1267,CC(O)C#CCO,6.77332,1.0256,0.94819,1.5467,62.29,-0.2595,0.0272,0.2867,1202.0457,0.122717,-345.613895,-345.605137,-345.604193,-345.648135,29.684,-1411.0750957371,-1418.91080062,-1427.208979636,-1314.67528063
gdb_99974,CC(C)(CO)C(N)C#N,2.68035,1.10443,0.96054,3.8225,78.65,-0.2647,0.0277,0.2925,1305.5059,0.1806,-420.413479,-420.402507,-420.401563,-420.448962,40.003,-1943.5648004301,-1955.34314436,-1967.1980443881,-1802.58862849
gdb_60330,CC(C)COC(=O)C=O,3.14684,0.81998,0.68876,1.9463,74.05,-0.2646,-0.0838,0.1808,1645.9667,0.155591,-460.203377,-460.192929,-460.191985,-460.240367,35.734,-1836.2657815021,-1846.59583466,-1857.264742678,-1709.710393891
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_112751,COC1CC(C)C11CO1,2.48987,1.27054,0.96374,2.1388,79.6,-0.2516,0.068,0.3196,1309.4497,0.180492,-424.186925,-424.177346,-424.176402,-424.221503,35.27,-1962.275236283,-1974.928327759,-1986.783227787,-1821.0913588641
gdb_66600,CC12C3C4CC1=CC4N23,3.03914,2.0095,1.87639,2.0585,80.04,-0.2035,-0.084,0.1195,849.1182,0.14818,-364.655087,-364.648433,-364.647489,-364.685483,28.313,-1753.632258837,-1765.4557834151,-1775.531695428,-1630.084521863
gdb_44325,N=C1OC2C3C=CN1C23,3.32967,2.01436,1.60202,3.3933,69.01,-0.2217,-0.0047,0.217,831.899,0.115483,-416.782077,-416.776076,-416.775132,-416.812286,24.96,-1548.3822225541,-1557.948597259,-1566.245521257,-1444.209453464
gdb_6584,CC12CC(C)(C1)CC2,3.73806,1.75908,1.51566,0.0346,82.0,-0.2797,0.0844,0.3641,963.9624,0.201483,-313.081152,-313.073331,-313.072387,-313.112332,32.167,-2072.758863386,-2087.4042959371,-2099.852819479,-1925.710914362
gdb_13340,O=CCC1OCC=C1,5.95959,1.1543,1.0207,3.8466,67.55,-0.2388,-0.0188,0.22,1111.3416,0.129523,-383.748174,-383.740397,-383.739453,-383.781572,27.21,-1591.4883258,-1600.828797265,-1609.719344777,-1485.43302971
gdb_103801,CC1(CO)CC1C(N)=O,2.66409,1.09163,0.93833,2.2245,76.78,-0.2431,0.0295,0.2727,1324.4883,0.16935,-440.310807,-440.300499,-440.299555,-440.346036,37.661,-1891.4081348771,-1902.714592039,-1913.976496062,-1757.0101397841
gdb_18915,CC12C3CN4C(C13)C24,4.03351,2.30389,2.07905,1.7095,70.05,-0.2193,0.0809,0.3002,739.0891,0.144101,-326.67308,-326.666971,-326.666027,-326.70285,25.255,-1668.7710792221,-1680.047415952,-1689.530959469,-1553.9576400191
gdb_4531,c1c(c([nH]c1O)O)O,3.80878,1.71319,1.18499,1.5466,56.04,-0.1596,0.0642,0.2238,921.1618,0.094356,-435.749576,-435.741395,-435.740451,-435.781558,29.835,-1307.4306892251,-1313.850733804,-1320.962293301,-1219.9791524581
gdb_107802,COC12CN3C(C13)C2O,2.6043,1.69163,1.33087,0.8086,70.32,-0.226,0.0617,0.2877,1007.1394,0.146903,-438.998228,-438.989985,-438.98904,-439.031068,31.333,-1695.60461908,-1706.429776839,-1716.505061343,-1573.0784667581
gdb_29094,Cc1coc(=O)c(=O)o1,3.10668,1.49016,1.01344,5.563,63.69,-0.255,-0.077,0.178,1084.2615,0.087975,-493.758497,-493.750757,-493.749813,-493.79122,27.903,-1421.4515845611,-1428.1489881181,-1435.2599201061,-1332.075477691
gdb_46453,O=C1NCC2(CC12)C#N,3.79115,1.19434,1.0828,3.1855,70.72,-0.2604,-0.0057,0.2547,1096.2639,0.114805,-416.854356,-416.846868,-416.845924,-416.88646,28.264,-1593.737945565,-1602.371214387,-1610.668138385,-1490.75430603
gdb_127737,Cn1c(c(nn1)N)C#C,2.1111,1.91405,1.01127,3.5459,79.68,-0.2074,-0.0241,0.1833,1112.8028,0.112621,-412.960797,-412.952073,-412.951128,-412.994163,31.777,-1499.655521195,-1507.512561384,-1515.808857873,-1397.103607852
gdb_108525,OCC12COC1COC2,2.46296,1.54973,1.16324,2.442,70.36,-0.2502,0.0589,0.309,1094.9217,0.160101,-460.13319,-460.124861,-460.123916,-460.166466,31.035,-1792.2228073191,-1803.882552048,-1814.550832557,-1663.3368512821
gdb_50193,N=C1OC2C(OC12)C=O,5.29882,1.08237,0.98295,3.2932,64.59,-0.2639,-0.0484,0.2155,1140.2493,0.09979,-473.783407,-473.775941,-473.774997,-473.816153,26.873,-1424.8118952561,-1432.569789023,-1440.273717016,-1328.71265696
gdb_87425,OC1CC11C2C3C1CN23,3.82591,1.38251,1.23393,2.6758,75.56,-0.2297,0.0758,0.3055,1040.1714,0.148127,-401.847704,-401.840391,-401.839447,-401.879223,29.613,-1737.8253071271,-1749.2346757651,-1759.310587778,-1614.7262390881
gdb_67954,CC12CC(=O)C1COC2,2.27474,1.7327,1.26308,3.1481,74.84,-0.2382,-0.0239,0.2143,1057.4295,0.159139,-423.044153,-423.035992,-423.035047,-423.077144,31.424,-1873.0271412491,-1884.7929349991,-1895.4612155081,-1744.218368819
gdb_79743,CC1C2C3CN3CC12C,2.31156,1.71195,1.32238,1.6398,84.92,-0.2142,0.0789,0.2931,1094.4187,0.195545,-367.17472,-367.166293,-367.165349,-367.207057,33.907,-2079.021403206,-2093.2865653031,-2105.734461336,-1929.9497376571
gdb_77561,CC12CN1C(C)(C)C2O,2.235,1.50083,1.34123,1.7309,82.16,-0.2251,0.0651,0.2903,1137.8036,0.191728,-404.316743,-404.30677,-404.305826,-404.350561,38.304,-2031.46626115,-2044.760666824,-2057.208562857,-1883.0679127581
gdb_110372,CCC1C2C1C1CCC21,3.49719,1.06262,1.01073,0.1702,88.95,-0.23,0.0867,0.3167,1337.1337,0.206902,-351.106999,-351.098564,-351.09762,-351.13996,33.797,-2185.130037561,-2200.2793598391,-2213.320251877,-2030.072563661
gdb_133564,C1COC(=N1)C(F)(F)F,3.34645,1.20606,1.06423,3.3191,52.08,-0.2695,-0.0104,0.2591,1088.5512,0.086567,-584.258742,-584.25101,-584.250065,-584.292492,26.817,-1296.390923388,-1303.092719508,-1310.203023987,-1207.6128325951
gdb_26841,C(=O)c1nc(c(o1)N)O,3.55833,1.16067,0.87603,5.4022,73.61,-0.2052,-0.0633,0.142,1209.3612,0.088698,-489.917415,-489.909253,-489.908309,-489.950156,29.444,-1360.298949984,-1366.730917234,-1373.841849222,-1270.57394811
gdb_114129,COC12CC1C(CO)C2,4.13058,0.89102,0.8224,1.7564,79.46,-0.24,0.0775,0.3175,1461.4429,0.181184,-424.175533,-424.165946,-424.165001,-424.210188,35.44,-1955.126653755,-1967.7747251591,-1979.628997678,-1813.9910945291
gdb_44775,O=C1CC2CC11CCN21,2.36301,2.17022,1.59834,2.0358,76.71,-0.207,-0.0116,0.1954,907.4002,0.148791,-401.872345,-401.865479,-401.864535,-401.903251,28.602,-1753.2877563961,-1764.9776215571,-1775.05353357,-1629.80402534
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_102803,CC(O)C(CO)OC=N,1.8936,1.27263,0.929,3.8204,74.04,-0.2588,0.0148,0.2736,1346.3568,0.16892,-477.413663,-477.403368,-477.402424,-477.449506,36.904,-1819.2753478181,-1830.589335088,-1841.851239111,-1685.006619579
gdb_16731,N#CC1CC2CN2C1,3.78734,1.72897,1.69629,3.2025,67.61,-0.2463,0.0267,0.273,834.0754,0.133339,-342.782161,-342.7755,-342.774555,-342.812973,25.645,-1588.616217107,-1598.6569886161,-1607.546908619,-1480.834016249
gdb_52560,CC#CC(=N)OCC#C,3.45319,0.69754,0.58456,1.5503,84.87,-0.2565,-0.0184,0.238,1845.8322,0.120427,-400.682106,-400.671818,-400.670874,-400.720224,34.728,-1634.253691659,-1642.019115534,-1650.9090355371,-1528.666517283
gdb_77143,CN1C(CC1=O)C(C)=O,2.90819,1.19217,0.98531,4.5611,74.6,-0.2413,-0.0287,0.2126,1244.4075,0.145296,-439.129761,-439.120026,-439.119082,-439.165336,33.623,-1778.142760377,-1788.031674708,-1798.107586721,-1657.33284517
gdb_68036,CC1(O)C2(C)CC1(C)C2,2.07936,1.6423,1.36012,1.3315,86.48,-0.2465,0.0695,0.316,1136.3637,0.203354,-388.259296,-388.249309,-388.248365,-388.292938,39.032,-2144.0219229711,-2158.196723772,-2171.23761581,-1989.135759028
gdb_132717,c1c(ncc(n1)F)C#N,6.03786,1.02362,0.87524,2.9366,67.39,-0.2927,-0.0907,0.202,1155.4125,0.067165,-455.749659,-455.743049,-455.742105,-455.781111,24.056,-1283.21825446,-1288.847637699,-1294.772577677,-1206.346519433
gdb_98068,C(C(=O)C(=O)C(=O)N)O,3.36246,0.98257,0.86096,4.0976,60.08,-0.2417,-0.0906,0.1511,1313.6028,0.097125,-510.992757,-510.982791,-510.981847,-511.029057,33.34,-1419.505051643,-1425.693545401,-1433.3974733941,-1325.379956661
gdb_31516,CCc1cc(c([nH]1)N)O,3.17159,1.04135,0.83627,0.7584,80.55,-0.1736,0.0525,0.2262,1408.3439,0.159218,-419.240225,-419.230187,-419.229243,-419.2757,36.254,-1835.1889760581,-1845.7763079061,-1856.445215924,-1707.578745818
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_41398,C1OC2C=CC3OCC123,2.77946,1.933,1.38903,0.3039,71.7,-0.2493,-0.0095,0.2398,931.8494,0.137784,-421.786454,-421.779696,-421.778751,-421.817635,26.771,-1711.6613193721,-1722.530402761,-1732.01269126,-1595.0877174241
gdb_89772,CN1CC2(CN2)C1C#C,1.96831,1.69478,1.01837,2.2303,83.44,-0.2211,0.0352,0.2564,1208.8072,0.157631,-381.973439,-381.964365,-381.963421,-382.00719,34.151,-1804.454212747,-1815.64709078,-1826.315998798,-1676.018180663
gdb_124538,CC(C)c1cc([nH]n1)N,3.57403,0.95903,0.90603,3.1321,82.59,-0.2029,0.0412,0.2441,1400.4629,0.171824,-399.359435,-399.349769,-399.348825,-399.39423,35.79,-1897.723385453,-1909.432703393,-1920.694607416,-1762.9488849601
gdb_125191,Cc1c2c(n[nH]1)onn2,3.4802,1.65689,1.13036,5.7853,67.83,-0.2514,-0.0589,0.1926,984.8374,0.090421,-448.894422,-448.887241,-448.886296,-448.926758,26.103,-1321.671378471,-1328.71893205,-1335.829236529,-1231.588068958
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_102505,CCC(CC)C(O)C#C,1.69326,1.1943,0.88864,1.332,87.81,-0.262,0.0325,0.2944,1483.8201,0.202333,-388.260478,-388.249035,-388.248091,-388.297356,41.451,-2144.763638609,-2158.0247863061,-2171.065678344,-1991.9080937901
gdb_33771,N#CC12CC(O1)C=CC2,3.69591,1.45154,1.23783,4.547,73.0,-0.2592,-0.0246,0.2346,999.6387,0.125941,-400.743916,-400.736914,-400.73597,-400.775128,27.939,-1673.040022949,-1682.8674413981,-1691.757361401,-1563.119271419
gdb_71015,CC12CC3(COC3C1)O2,3.70038,1.49027,1.34939,2.654,75.48,-0.2416,0.0767,0.3183,1011.2044,0.159589,-422.961476,-422.954133,-422.953189,-422.992701,30.254,-1821.1465796561,-1833.4256757681,-1844.0945837861,-1691.2296263321
gdb_55026,CC(=O)N1CC1C1CC1,3.16218,1.10255,0.90026,3.0879,81.43,-0.239,0.0155,0.2545,1349.1418,0.169382,-403.13835,-403.128813,-403.127869,-403.173841,34.303,-1919.865668027,-1931.656562137,-1942.91846616,-1785.888103964
gdb_121764,COCCC(=O)COC,7.01865,0.51555,0.48758,2.4482,78.07,-0.2477,-0.0128,0.2349,2269.7594,0.178048,-461.35051,-461.339104,-461.33816,-461.389525,37.546,-1928.2504432851,-1939.7564483091,-1951.6113483371,-1789.594799627
gdb_64566,OC1(C=O)C2CC1CC2,2.87823,1.52844,1.27344,2.4885,75.5,-0.2517,-0.043,0.2087,1041.5004,0.160564,-423.022405,-423.014813,-423.013868,-423.054227,30.826,-1859.380075517,-1871.502921888,-1882.171202397,-1729.837745066
gdb_58631,CC(C)C1(CC1)N2CC2,2.52479,1.35477,1.05089,0.8522,88.76,-0.2193,0.0852,0.3045,1273.7723,0.216305,-368.366851,-368.357058,-368.356114,-368.401191,38.275,-2199.2427149711,-2214.4278052621,-2228.061693305,-2038.0569881771
gdb_79355,CN1C2C3CC1COC23,2.79252,1.79376,1.61535,1.8589,76.91,-0.2041,0.0761,0.2802,945.982,0.174258,-403.127144,-403.120024,-403.119079,-403.158306,29.374,-1912.833802173,-1926.1413855361,-1937.40266205,-1776.139751649
gdb_60786,CC(C)(C#C)C(O)C=O,2.64844,1.1891,1.02606,2.2372,78.18,-0.2606,-0.046,0.2147,1232.6386,0.154484,-423.000913,-422.99056,-422.989616,-423.035822,38.179,-1845.8936520891,-1856.2839461111,-1866.9528541291,-1718.2884419211
gdb_19510,O=CC1C2CCOC12,3.83729,1.5459,1.52582,3.7358,65.42,-0.2387,-0.0203,0.2184,895.3057,0.131124,-383.732059,-383.7249,-383.723956,-383.763983,26.077,-1581.3760182651,-1591.1042902921,-1599.994837804,-1474.395773909
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_29180,OC1=CNC(=N)N1C=O,2.4295,1.81742,1.04077,5.8698,67.76,-0.1908,-0.0158,0.175,1051.1665,0.101101,-470.036627,-470.028452,-470.027508,-470.069325,30.234,-1422.834614397,-1430.146976774,-1437.850904767,-1326.345065503
gdb_62407,CC1(C#C)C2OC2C1=O,2.40088,1.54919,1.36364,2.4888,71.77,-0.2435,-0.0406,0.2029,1007.3493,0.109264,-420.560745,-420.552292,-420.551348,-420.593637,31.426,-1570.3695104051,-1578.3978605511,-1586.6947845491,-1468.2405381281
gdb_117887,CCCC(C)C#CCC,3.38495,0.54153,0.49312,0.0463,100.11,-0.2383,0.0605,0.2988,2390.7381,0.226516,-352.349605,-352.337597,-352.336653,-352.388968,42.044,-2337.024866101,-2351.7092042101,-2365.936088258,-2172.613743047
gdb_19480,COC1C2CC1OC2,4.55907,1.55078,1.49538,0.9742,67.63,-0.2273,0.0837,0.311,921.7802,0.154866,-384.899054,-384.891937,-384.890993,-384.930425,27.349,-1685.824263806,-1697.3559966991,-1707.432536221,-1565.1260452011
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_40290,C1COCC2(CC2)OC1,2.54164,1.58435,1.20563,1.0237,78.29,-0.2411,0.0846,0.3257,1107.7789,0.183717,-424.202357,-424.194056,-424.193112,-424.235165,32.607,-1971.9589551711,-1985.414003149,-1997.268903177,-1829.664386822
gdb_34147,N#CC12CC3C1CCN23,2.72343,1.77068,1.40499,4.3193,76.83,-0.2557,0.0077,0.2634,958.0938,0.138762,-380.829185,-380.822349,-380.821405,-380.860383,27.383,-1714.276149375,-1725.096287062,-1734.57920307,-1597.609048586
gdb_128029,CN=CNc1cn[nH]n1,4.93815,0.92113,0.78007,2.3324,77.37,-0.2137,-0.0018,0.2118,1411.765,0.126591,-430.25165,-430.243353,-430.242409,-430.285087,29.809,-1533.221605114,-1542.234516881,-1551.124436884,-1423.720657105
gdb_74842,NC1=NC2CC2C(=O)N1,2.51867,1.76433,1.13237,2.4048,71.95,-0.2252,0.0014,0.2266,1042.103,0.127325,-434.115759,-434.10832,-434.107376,-434.147488,29.455,-1608.8238894341,-1618.375831432,-1627.265751435,-1498.611346219
gdb_133618,C(C(=O)C#N)C(F)(F)F,3.58914,0.92948,0.85319,2.1486,49.58,-0.318,-0.1058,0.2122,1241.5217,0.060286,-583.068038,-583.05963,-583.058686,-583.102647,28.322,-1177.065066966,-1181.565561514,-1187.490501492,-1102.1969681761
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_72842,OC12COC1C(=O)CC2,2.62836,1.53454,1.32555,4.5572,67.57,-0.236,-0.0344,0.2016,1013.2269,0.135583,-458.963496,-458.955518,-458.954574,-458.996114,30.309,-1686.0809149871,-1696.183809887,-1705.666725895,-1570.1530198
gdb_43141,O=C1C2OCC11COC21,2.57751,2.01203,1.6403,2.7697,64.72,-0.2412,-0.0311,0.2101,857.139,0.113318,-457.676821,-457.670231,-457.669287,-457.707662,26.056,-1506.5323923261,-1515.72916423,-1524.026088228,-1402.8603754181
gdb_47110,O=C1OCC2CCCN12,2.70379,1.77819,1.21904,4.9982,70.85,-0.2518,0.0532,0.305,1022.3872,0.151779,-439.151003,-439.143775,-439.142831,-439.183096,27.619,-1791.4723065551,-1802.934385949,-1813.010297962,-1668.47740501
gdb_27144,Cc1cc[nH]c1C2CC2,2.83811,1.3028,0.96693,1.6604,88.3,-0.1838,0.0481,0.2318,1267.0573,0.171879,-366.042571,-366.033584,-366.03264,-366.077845,33.536,-1996.439336279,-2008.5759878481,-2019.837891871,-1862.581626435
gdb_74722,CC1=CC2CC1(C2)C#N,2.46016,1.73511,1.21382,3.9652,81.93,-0.2372,0.0014,0.2386,1054.1751,0.148681,-364.806381,-364.798536,-364.797592,-364.838539,30.718,-1848.570605483,-1859.6467668421,-1869.722678855,-1726.1285393671
gdb_35869,N#CC1COCC11CO1,2.21536,1.72419,1.09545,2.3175,68.41,-0.2714,0.0203,0.2917,1075.0117,0.124809,-437.873998,-437.866178,-437.865234,-437.907027,28.868,-1617.991795924,-1627.305284502,-1636.195204505,-1508.955204575
gdb_18013,CCC1OC2CCC12,4.17356,1.47581,1.34809,1.5906,74.5,-0.236,0.0801,0.3161,1019.7533,0.177619,-348.977685,-348.969842,-348.968898,-349.010138,29.81,-1871.499156834,-1884.3530511901,-1895.615582722,-1738.364964867
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_72229,CC12CC3OCC1(O)C23,2.56559,1.90607,1.33815,1.2086,74.48,-0.2344,0.0661,0.3005,992.9169,0.15941,-422.995772,-422.987892,-422.986948,-423.027484,31.758,-1842.6676283201,-1854.609752099,-1865.278660117,-1713.056271879
gdb_94537,CC(C)(C)C1OCC1O,2.28756,1.42672,1.14496,2.4796,81.41,-0.2432,0.0552,0.2984,1211.028,0.203207,-425.41072,-425.40026,-425.399316,-425.445458,39.307,-2102.3659930241,-2116.2433545591,-2129.284246597,-1947.911555273
gdb_123085,CC(=O)COCCCO,6.55211,0.47377,0.44813,4.7542,77.78,-0.2443,-0.0097,0.2346,2401.714,0.177893,-461.361577,-461.350014,-461.34907,-461.400819,38.264,-1935.1950853881,-1946.602571499,-1958.457471527,-1796.681886273
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_92671,CN1CC=C(C1=O)C#N,3.48949,1.26472,0.93922,7.0974,75.91,-0.2607,-0.0715,0.1892,1182.2254,0.113345,-416.870547,-416.862266,-416.861322,-416.903726,29.36,-1603.897943784,-1612.033597969,-1620.330521967,-1501.588876424
gdb_26918,c1cc(=O)[nH]c(c1O)O,3.10943,1.40103,0.96585,2.9692,70.82,-0.1882,-0.0312,0.157,1114.1375,0.100366,-473.881499,-473.872879,-473.871934,-473.915848,30.642,-1486.3655080841,-1493.399256465,-1501.102556949,-1391.272166715
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_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_71747,OC12CC3C4C3C1CC24,2.80166,2.20552,1.67511,1.3385,76.63,-0.2462,0.074,0.3202,866.3966,0.162721,-385.875149,-385.868824,-385.86788,-385.90521,28.101,-1903.6514629761,-1916.569990759,-1927.238898777,-1773.2601128481
gdb_29262,OC1=COC(=O)NC1=N,3.24227,1.44079,0.99752,1.8868,64.81,-0.237,-0.0355,0.2015,1072.2749,0.090482,-489.93369,-489.926271,-489.925327,-489.965711,27.972,-1370.5116589591,-1377.409865396,-1384.520797384,-1280.334850605
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_68659,OC12CC(C1)(C2)OC=O,5.28185,0.88494,0.86691,3.819,70.15,-0.2736,-0.0007,0.2729,1324.6066,0.134554,-458.93215,-458.923778,-458.922834,-458.966361,31.077,-1666.4110178731,-1676.2666742271,-1685.7495902351,-1551.4827445231
gdb_30974,COC1=C(C)OC(=N)O1,2.39921,1.48443,0.95534,4.1571,70.29,-0.2068,0.0342,0.241,1207.1059,0.122731,-475.03611,-475.027235,-475.026291,-475.070124,31.494,-1583.0426821691,-1591.6935212431,-1600.5834412461,-1474.368163513
gdb_34588,C1CC12CC=C(C2)C#N,4.36186,0.99466,0.88053,4.5295,84.96,-0.2576,-0.0387,0.2189,1315.605,0.148827,-364.834455,-364.826449,-364.825505,-364.867511,30.647,-1866.187293149,-1877.1624255591,-1887.238337572,-1744.308730115
gdb_60004,CC(C)CC(C)CC#N,3.69857,0.66391,0.6509,4.142,90.32,-0.3102,0.0353,0.3455,1848.2595,0.215473,-368.448932,-368.43774,-368.436796,-368.485752,40.524,-2250.7492812001,-2265.0564864001,-2278.690374443,-2091.1197767261
gdb_21901,C(=O)c1c(n[nH]n1)O,3.68794,1.91239,1.25935,4.4227,55.42,-0.2554,-0.0607,0.1946,853.1249,0.073641,-430.726315,-430.719795,-430.718851,-430.757232,23.239,-1132.301712451,-1137.986316482,-1143.911883969,-1057.192650205
gdb_109126,CCC1=CCC(=O)CC1,3.83087,0.9524,0.82793,3.0057,85.53,-0.2334,-0.0103,0.2231,1443.1693,0.182692,-387.137523,-387.128379,-387.127435,-387.171972,34.224,-2067.9508894281,-2080.8775748281,-2092.732474856,-1926.9420870201
gdb_31899,CNc1ncc(o1)C#C,6.28485,0.91358,0.80286,2.1452,83.43,-0.1976,-0.0111,0.1864,1375.4839,0.112336,-416.810339,-416.801694,-416.80075,-416.843862,31.046,-1566.116881912,-1574.024122821,-1582.321046819,-1464.023677648
gdb_66023,CC1(CNC1C#N)C#N,2.38792,1.33338,1.12984,3.9663,73.66,-0.2744,-0.0148,0.2596,1125.5483,0.124607,-396.930732,-396.92206,-396.921115,-396.96414,31.473,-1629.393634454,-1638.172485364,-1647.061777858,-1520.490702522
gdb_16740,O=CC1=NC2CC2N1,5.99288,1.53272,1.3293,2.7948,65.49,-0.2293,-0.0666,0.1627,888.0381,0.108082,-378.72441,-378.717687,-378.716743,-378.75529,25.238,-1416.043711999,-1424.2678449531,-1431.972400455,-1321.419119853
gdb_3877,c1([nH]c(nn1)N)N,7.61247,2.14291,1.68535,5.0898,52.48,-0.2025,0.0433,0.2458,690.7618,0.093063,-352.890573,-352.884197,-352.883253,-352.920347,23.713,-1114.681259731,-1121.344150293,-1127.863341294,-1034.506944837
gdb_27727,C#Cc1c(nc(o1)O)O,2.93918,1.36754,0.93329,2.3767,69.16,-0.2033,-0.0079,0.1954,1135.8036,0.076777,-472.628692,-472.620917,-472.619973,-472.660885,29.098,-1328.0694602351,-1333.856348233,-1340.3742842161,-1244.994171234
gdb_116678,COC=NC1(C)CC1C,2.674,0.96369,0.81018,2.9902,87.06,-0.2253,0.0165,0.2419,1535.0247,0.190883,-404.331864,-404.321002,-404.320058,-404.368472,38.572,-2040.954824739,-2053.6913749121,-2066.139270945,-1894.307226457
gdb_10791,N=C1COC(=O)CO1,4.89137,1.66935,1.32894,2.6499,56.09,-0.2742,-0.0133,0.261,860.6129,0.096639,-435.771117,-435.764451,-435.763506,-435.802335,24.235,-1320.947860594,-1328.318581308,-1335.429513296,-1233.016906951
gdb_110810,COC1C2CC(C#N)C12,2.0402,1.89427,1.18635,4.0766,75.73,-0.2563,0.0284,0.2848,1073.8817,0.147872,-401.919585,-401.911126,-401.910181,-401.952794,31.284,-1782.9312815561,-1793.6215248801,-1803.696809384,-1660.892703727
gdb_42745,O=C1C2OC(C=C2)C1=O,2.58809,2.02996,1.51739,4.1724,62.88,-0.2226,-0.0809,0.1417,855.3137,0.089949,-456.567587,-456.561089,-456.560145,-456.598554,25.139,-1438.3296941341,-1445.807091378,-1452.918023366,-1348.107705132
gdb_12819,CC12CCCCC1O2,3.35355,1.93067,1.50805,1.7216,74.09,-0.2539,0.0857,0.3396,925.9891,0.1786,-349.019716,-349.012162,-349.011218,-349.051059,29.967,-1897.8739876131,-1910.9092320701,-1922.171763602,-1764.0432606561
gdb_67122,OC12C3CC1=CC(=O)C23,2.91503,1.64942,1.38821,2.8433,74.27,-0.2335,-0.0784,0.1552,940.5664,0.112128,-420.540855,-420.533855,-420.532911,-420.57201,28.053,-1557.8883563951,-1566.8284771181,-1575.125401116,-1454.6694009851
gdb_19977,OC1COC1C1CC1,3.70716,1.55149,1.21393,2.2538,68.6,-0.2438,0.0627,0.3065,1018.7172,0.153339,-384.897739,-384.889605,-384.88866,-384.931103,29.599,-1684.999089471,-1695.8926457111,-1705.968557724,-1565.5514963031
gdb_131127,OC(C=O)C1=CNN=N1,3.93008,1.08018,0.95324,2.8431,63.77,-0.2567,-0.0426,0.2141,1179.5633,0.101405,-470.0046,-469.996858,-469.995914,-470.037848,27.738,-1402.7373836541,-1410.321457428,-1418.0253854211,-1306.59296471
gdb_8353,O=COC12CC(C1)C2,5.57148,1.28364,1.25739,4.1329,66.23,-0.2764,0.0025,0.279,990.0506,0.130677,-383.713064,-383.705998,-383.705054,-383.745914,26.006,-1569.45648481,-1579.243115174,-1588.133662686,-1463.057313788
gdb_103344,CN1C2CC1C2(O)CO,2.92919,1.37141,1.09771,3.1518,76.86,-0.1963,0.0538,0.25,1157.9629,0.169701,-440.18467,-440.175658,-440.174713,-440.218171,34.86,-1812.256032144,-1824.3757409701,-1835.637017484,-1676.773701499
gdb_59011,CC(O)C1=CCC(=O)C1,3.344,0.95657,0.87951,2.3447,78.06,-0.2425,-0.0183,0.2242,1380.198,0.157419,-423.06029,-423.050962,-423.050018,-423.095095,34.314,-1883.1532539821,-1894.1867447291,-1904.855652747,-1755.4827828781
gdb_108147,OCC12CC3COC1C23,3.51285,1.27277,1.19331,1.8923,74.4,-0.2295,0.074,0.3035,1103.8253,0.160745,-422.988248,-422.980576,-422.979632,-423.020504,30.223,-1837.9462506041,-1850.0188962551,-1860.687804273,-1708.676259059
gdb_9577,OC1(CC1C#N)C#C,4.65045,1.31817,1.26178,5.2174,66.7,-0.2684,0.0001,0.2685,962.3297,0.093176,-361.418638,-361.410675,-361.409731,-361.450769,29.093,-1373.115821309,-1379.6739178681,-1386.785477365,-1286.269830727
gdb_124393,CC(C#C)C1=CNN=N1,3.35916,1.19651,0.93759,3.5958,75.41,-0.254,-0.0026,0.2513,1213.3949,0.124408,-396.898167,-396.88975,-396.888806,-396.931892,30.927,-1608.9588038691,-1617.8976695741,-1626.787589577,-1500.2547922901
gdb_10916,CC1C(O)C2CC12O,3.07876,1.92954,1.4931,1.4779,67.28,-0.2445,0.0658,0.3102,898.8793,0.152496,-384.904852,-384.896526,-384.895582,-384.936962,31.803,-1689.4625609881,-1700.2356355,-1710.312175022,-1569.228071534
gdb_67471,OC12C3CC1CCCC23,2.4495,1.63315,1.51675,1.376,80.78,-0.2388,0.074,0.3128,1023.2668,0.185403,-387.074035,-387.066359,-387.065415,-387.105621,31.744,-2028.111598036,-2041.9594666481,-2053.814366676,-1885.306237361
gdb_118568,CCC(CCO)COC,1.69408,0.86854,0.60786,1.5398,87.01,-0.2509,0.0786,0.3295,1913.7125,0.226249,-426.614495,-426.602506,-426.601562,-426.653016,41.612,-2229.894019585,-2244.5890253471,-2258.8159093951,-2064.442486609
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_95060,OC1CCN2CC(=O)C12,2.27826,1.89074,1.20854,3.8591,71.37,-0.2297,-0.0218,0.2079,1033.2856,0.148255,-439.075848,-439.067947,-439.067003,-439.108444,30.473,-1744.3118676601,-1755.351633497,-1765.42754551,-1621.632603142
gdb_19020,CC1C2C1C1OCC21,4.54291,1.64239,1.62951,1.7802,70.68,-0.2426,0.0676,0.3102,884.8099,0.154888,-347.741904,-347.735144,-347.734199,-347.772473,27.089,-1723.887077219,-1735.6434583341,-1745.719370347,-1602.9416200681
gdb_26394,CC(C)Oc1ncco1,4.30506,0.99882,0.89726,0.5099,74.34,-0.2182,0.027,0.2452,1338.8902,0.147337,-439.124923,-439.116241,-439.115297,-439.158817,31.854,-1775.1068718351,-1785.656553143,-1795.732465156,-1653.242113999
gdb_78114,CC1C2C1(C)OC2(C)C,2.58589,1.34493,1.08809,1.5093,86.59,-0.2217,0.0922,0.3139,1262.5614,0.202614,-388.274771,-388.264639,-388.263694,-388.308711,39.01,-2153.732624746,-2167.8164367421,-2180.856701271,-1999.0334584851
gdb_98398,C(C(=O)N(C=O)C=O)O,3.17158,1.05626,0.79777,4.9838,61.75,-0.265,-0.0531,0.2118,1316.4929,0.097247,-510.997273,-510.987709,-510.986765,-511.033128,31.617,-1422.3388822871,-1428.779634663,-1436.483562656,-1327.9345458
gdb_31217,C#Cc1ccoc1CO,2.21361,1.68658,0.99147,1.6996,76.34,-0.2239,-0.0143,0.2096,1132.4068,0.111797,-420.617277,-420.608888,-420.607944,-420.651024,30.856,-1605.8438491931,-1613.912359915,-1622.209283913,-1504.2513971111
gdb_270,C(CO)C(=O)N,9.17009,1.86544,1.58189,2.1536,46.39,-0.2471,0.0327,0.2798,722.9054,0.106736,-323.657279,-323.649644,-323.6487,-323.69021,25.021,-1193.542825797,-1200.304862781,-1207.417677296,-1111.826093781
gdb_75672,OC1C(=N)N2CC12C#N,2.99404,1.34069,1.12408,3.755,69.96,-0.2744,-0.0319,0.2426,1065.5998,0.100686,-432.822856,-432.814915,-432.813971,-432.855467,29.27,-1425.367240721,-1432.827067713,-1440.530995706,-1329.079122216
gdb_63393,CC1(O)CC(C)(C1)C=O,2.99423,1.14351,0.96699,3.765,79.4,-0.24,-0.0126,0.2274,1293.0266,0.17905,-424.235584,-424.225567,-424.224623,-424.270099,37.759,-1992.8091967141,-2005.1874392481,-2017.042339276,-1851.585786228
gdb_46716,O=C1CCN2C3CC2C13,3.07682,1.70452,1.28596,2.0156,76.28,-0.229,-0.0177,0.2112,990.3259,0.149972,-401.903731,-401.896935,-401.895991,-401.934934,27.696,-1772.98275387,-1784.716544661,-1794.792456674,-1649.6853929871
gdb_87723,CC1OC2(CC2O)C1O,2.41938,1.39662,1.21198,1.5685,71.54,-0.2368,0.0575,0.2943,1126.1478,0.157061,-460.120759,-460.111585,-460.110641,-460.154665,34.805,-1784.4222429401,-1795.551742564,-1806.220650582,-1655.9316175731
gdb_31505,CCc1cc(c(o1)C)C,3.04457,1.07748,0.84961,0.3621,88.57,-0.197,0.0304,0.2273,1451.1966,0.181134,-387.147632,-387.137548,-387.136604,-387.18311,36.187,-2074.2943779091,-2086.6312048491,-2098.486104877,-1933.9312822621
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_38096,C1C=CC2C=CC3NC123,2.96284,1.91911,1.3765,1.4705,80.45,-0.2275,0.0036,0.2311,947.4888,0.151052,-364.805249,-364.798689,-364.797744,-364.835843,27.676,-1847.8602652951,-1859.7427757191,-1869.818060223,-1724.4367751031
gdb_119832,CCCC1=NCC(C)O1,4.5968,0.77314,0.7067,1.2889,84.08,-0.238,0.0351,0.2731,1708.1491,0.193795,-404.389315,-404.379363,-404.378419,-404.425515,35.629,-2077.005844298,-2090.3134276611,-2102.761323694,-1930.1022223441
gdb_58024,CC([NH3+])C(C#N)C([O-])=O,1.84797,1.66294,0.90901,7.9699,69.14,-0.2717,0.0056,0.2772,1233.0717,0.135482,-455.19303,-455.18377,-455.182826,-455.227448,33.556,-1669.2404559541,-1678.5382568071,-1688.021172815,-1554.0818868011
gdb_84548,OC1C=CC2C1CC2=O,3.75754,1.25374,1.06988,1.6583,74.05,-0.2365,-0.0277,0.2087,1109.7927,0.136296,-421.84133,-421.833666,-421.832722,-421.873725,29.754,-1746.0965032561,-1756.397063491,-1765.879979499,-1630.284697234
gdb_72341,OC12CC=CC1C1CC21,2.30759,2.04178,1.53253,1.3693,78.63,-0.2368,0.0246,0.2614,948.3856,0.160631,-385.86577,-385.858533,-385.857589,-385.896847,30.45,-1897.766056065,-1910.1122956401,-1920.781203658,-1768.0122550811
gdb_77630,CC1C2(O)CCC12C#C,2.10719,1.40685,1.28345,1.3908,84.76,-0.2115,0.041,0.2524,1144.5796,0.156683,-385.831416,-385.821964,-385.821019,-385.865042,35.999,-1876.208611879,-1887.164919019,-1897.833199528,-1748.054331336
gdb_125987,CC1CN2N=C(N)N=C12,4.27787,1.2095,1.01327,2.6729,75.92,-0.2049,0.0209,0.2259,1178.7121,0.138484,-414.182447,-414.174442,-414.173498,-414.215189,30.046,-1638.400271131,-1648.485595779,-1657.968511787,-1522.0858304001
gdb_2358,CC(C)C1CCC1,4.61986,1.78374,1.38999,0.0088,74.52,-0.2829,0.0856,0.3685,946.9227,0.194943,-274.98588,-274.977749,-274.976805,-275.017903,30.648,-1916.822876886,-1930.3846013941,-1942.24075644,-1779.431036354
gdb_37488,C1C2C3C1C1=CCN3C21,3.82148,1.99299,1.68505,0.9379,81.56,-0.2004,-0.036,0.1643,841.1612,0.150469,-364.688768,-364.682889,-364.681945,-364.718423,26.204,-1774.767389466,-1787.0772335191,-1797.153145532,-1650.754668323
gdb_9510,CN1CCC1(C)C=O,2.32679,1.96227,1.83961,1.7634,72.52,-0.2121,-0.03,0.1821,907.6173,0.163197,-365.048723,-365.039854,-365.03891,-365.081973,32.219,-1767.471969832,-1778.792859701,-1789.462395228,-1641.215276505
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_61142,CC(CC#C)C(=O)C#N,3.69443,0.86861,0.76359,3.0879,76.13,-0.2778,-0.0909,0.1869,1442.1343,0.120812,-400.738782,-400.728927,-400.727983,-400.774306,34.359,-1669.8183917431,-1677.8555270151,-1686.745447018,-1562.6034590211
gdb_68976,CC12CC1(CC#C)OC2,2.76796,1.31933,1.06486,1.4635,80.6,-0.2305,0.0472,0.2777,1184.217,0.156779,-385.819306,-385.810173,-385.809229,-385.853143,34.521,-1868.609477889,-1879.7659604001,-1890.434868418,-1740.5876017451
gdb_40313,C1CC1C1(CN1)C1CN1,2.89762,1.30626,1.05702,2.6369,81.48,-0.2319,0.0645,0.2964,1210.2226,0.184022,-383.197529,-383.188905,-383.187961,-383.231173,33.34,-1944.730084643,-1957.982447214,-1969.837347242,-1802.8559473241
gdb_22551,COC(CO)C(C)=NO,2.28509,1.01601,0.85927,2.1779,75.52,-0.2484,-0.0015,0.2469,1432.2534,0.167357,-477.368097,-477.357139,-477.356195,-477.404696,38.399,-1790.6822727241,-1801.580221527,-1812.84212555,-1656.887941289
gdb_125225,Cc1cc(n[nH]1)N2CC2,5.18676,1.00079,0.88165,2.4847,80.76,-0.2044,0.0303,0.2347,1335.1945,0.149004,-398.126029,-398.117489,-398.116544,-398.160206,31.161,-1751.601639713,-1762.240427299,-1772.315711803,-1629.8103004301
gdb_11999,CC1(C)C=CC2OC12,3.28313,2.03646,1.79558,1.8054,71.64,-0.2447,0.0021,0.2468,837.3811,0.153415,-347.797052,-347.789592,-347.788648,-347.828104,29.502,-1758.4929435511,-1769.8100683661,-1779.886607888,-1637.8505732471
gdb_4827,Cc1ncc(o1)CO,4.78043,1.38085,1.14019,1.8862,64.25,-0.2362,-0.0002,0.236,1031.4326,0.118976,-399.83523,-399.827362,-399.826418,-399.868056,27.558,-1497.5125779601,-1505.906765853,-1514.20431736,-1397.4757206891
gdb_98490,CCC(=O)C1(CO1)C#C,2.80694,1.19345,0.92522,1.781,75.53,-0.2521,-0.0293,0.2228,1283.7558,0.131654,-421.784461,-421.774797,-421.773853,-421.819546,34.593,-1710.4106939351,-1719.45623617,-1728.939152178,-1596.286887123
gdb_82861,CC1C2OC3CN1CC23,2.54696,2.0727,1.75497,1.4129,76.15,-0.2088,0.087,0.2958,900.5116,0.174861,-403.132272,-403.125583,-403.124638,-403.162929,28.458,-1916.0516683251,-1929.629708067,-1940.890984581,-1779.0407257561
gdb_54027,CC(=O)C(C=O)C1CC1,2.11228,1.29019,0.93508,1.8778,77.04,-0.2489,-0.0499,0.199,1310.3276,0.155871,-423.041178,-423.03125,-423.030306,-423.077162,34.818,-1871.1603019741,-1881.817287321,-1892.486195339,-1744.229663981
gdb_111799,COC1C2COC1C=C2,3.09423,1.45129,1.40087,1.7522,75.54,-0.2329,0.0083,0.2411,1030.0142,0.160724,-423.008463,-423.000813,-422.999869,-423.040703,29.921,-1850.6313450391,-1862.7177958881,-1873.386703906,-1721.3513133501
gdb_50421,O=CC1C=CCN1C=O,2.3515,1.42792,0.9407,3.3917,72.9,-0.2458,-0.0501,0.1956,1189.0734,0.123692,-437.921724,-437.91338,-437.912436,-437.955811,29.413,-1647.9402904581,-1656.9249643201,-1665.814884323,-1539.567603631
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_38514,C1C2OC3=NC1C1C2C31,2.66827,2.58807,2.3845,3.4988,69.52,-0.2074,-0.0604,0.147,723.7023,0.126845,-400.653491,-400.648193,-400.647249,-400.682655,24.148,-1616.297521624,-1627.194215409,-1636.084135412,-1505.091631662
gdb_111912,COC1C=C(C)CC1=O,3.09268,1.15959,0.88703,2.3983,79.94,-0.2243,-0.0249,0.1995,1338.4562,0.157097,-423.04957,-423.040142,-423.039198,-423.084511,33.918,-1876.4263575021,-1887.397097349,-1898.066005367,-1748.8412276221
gdb_32761,Cc1cc[nH]c1COC,3.05628,1.05186,0.80493,1.8039,84.53,-0.1924,0.0452,0.2377,1454.6159,0.170798,-403.179344,-403.169696,-403.168752,-403.214594,34.566,-1945.5897719731,-1957.311012584,-1968.572916607,-1811.460978241
gdb_3998,C#CCC(=NO)C#C,3.70487,1.35123,0.9961,0.6382,70.97,-0.2459,-0.0376,0.2084,1091.3741,0.091451,-361.34644,-361.337818,-361.336874,-361.379798,30.819,-1327.810926527,-1333.9554946551,-1341.067054152,-1241.734889488
gdb_129040,N=C1C=CNN=C1C#C,3.06642,1.54127,1.02572,4.4944,84.08,-0.2085,-0.0477,0.1608,1079.7385,0.102358,-395.69935,-395.691794,-395.69085,-395.731403,28.999,-1484.54196693,-1492.244012396,-1499.947940389,-1388.159722075
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_280,CC(=O)C(=N)N,5.34084,3.5511,2.16491,1.9354,48.43,-0.2483,-0.0515,0.1968,562.5203,0.09552,-302.580808,-302.574009,-302.573065,-302.611309,23.683,-1133.628266477,-1140.026348241,-1146.546166751,-1057.02008523
gdb_73301,CC12CC3C1C3(O)CC2,3.03917,1.49852,1.31085,1.1634,81.3,-0.2428,0.0779,0.3206,1068.4299,0.183308,-387.075829,-387.067759,-387.066815,-387.107557,33.398,-2029.2373491821,-2042.8379792481,-2054.692879276,-1886.5210947851
gdb_4599,CC1=COC(=N)C=N1,5.60592,1.60682,1.25859,2.7772,70.24,-0.2258,-0.0664,0.1594,922.4919,0.108015,-378.74679,-378.739872,-378.738928,-378.777947,25.753,-1430.087363419,-1438.189132118,-1445.89368762,-1335.636591266
gdb_13892,CC(O)C1OCCO1,3.88076,1.53085,1.35332,2.6236,63.51,-0.2501,0.078,0.3281,971.4122,0.15359,-422.076656,-422.068275,-422.067331,-422.110224,30.003,-1660.5952644611,-1671.3331984691,-1681.4097379911,-1541.0196594571
gdb_42669,O=C1C2C3NCC1OC23,2.57594,1.94497,1.77424,3.3551,66.92,-0.2114,-0.0183,0.193,854.3596,0.127392,-437.87784,-437.871361,-437.870417,-437.908662,26.247,-1620.402685502,-1630.557663649,-1639.447583652,-1509.98118179
gdb_81435,CC1C2OC1C1(C)OC21,3.38144,1.41763,1.3372,0.2407,73.96,-0.2363,0.0736,0.3099,1053.3432,0.158843,-422.97209,-422.964293,-422.963349,-423.003822,31.307,-1827.8069601821,-1839.801167208,-1850.470075226,-1698.208153921
gdb_45312,O=C1NC2C=CCC2O1,3.51956,1.47511,1.25281,5.0066,68.97,-0.2582,0.0,0.2582,997.7916,0.127584,-437.952604,-437.945763,-437.944819,-437.98415,26.72,-1667.3177683781,-1677.2455882671,-1686.13550827,-1557.350581182
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_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_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_128538,Cn1c(c(cn1)OC)O,3.39038,1.24495,0.92123,1.878,72.77,-0.1906,0.0393,0.2298,1245.8883,0.135317,-455.143255,-455.133717,-455.132773,-455.179275,32.803,-1638.0061954791,-1647.12954883,-1656.612464838,-1523.852895744
gdb_24451,c1c[nH]c2c1OCCO2,3.50584,1.66066,1.16322,1.8255,70.69,-0.1708,0.0563,0.2271,1002.9786,0.12736,-437.904494,-437.897506,-437.896562,-437.935676,27.838,-1637.128310388,-1646.963886454,-1655.853806457,-1526.932709916
gdb_65859,OC1(COC(=O)C1)C#C,3.64008,1.11251,1.0864,5.0476,67.3,-0.2674,0.0064,0.2738,1132.239,0.110892,-457.766642,-457.758305,-457.757361,-457.799604,31.24,-1562.8958782151,-1570.996391896,-1579.293315894,-1460.554807896
gdb_12692,CC1COC(C)C1=O,2.90623,1.97886,1.38387,1.5957,67.39,-0.241,-0.0247,0.2163,945.0359,0.152972,-384.972473,-384.964187,-384.963243,-385.005235,30.298,-1731.895347077,-1742.693521949,-1752.770061471,-1612.069993491
gdb_60295,CC(O)CN=COC=O,5.72879,0.61527,0.57377,5.0129,73.18,-0.2531,-0.0223,0.2308,1877.619,0.144213,-476.238136,-476.227849,-476.226905,-476.274443,35.296,-1709.473195489,-1719.015097343,-1729.091009356,-1588.8665931981
gdb_73559,OC12CCC=C1COC2,2.78106,1.62763,1.31521,2.8149,76.71,-0.238,0.0039,0.2419,1026.6529,0.160644,-423.032464,-423.024513,-423.023569,-423.064804,30.987,-1865.6921885481,-1877.5897591881,-1888.258667206,-1736.4749077591
gdb_67424,OC12C3OC1CC23C#C,2.81368,1.5393,1.28397,1.2985,73.08,-0.2273,0.0353,0.2626,999.8562,0.110949,-420.513679,-420.506075,-420.505131,-420.545464,30.037,-1540.8351718111,-1549.396277098,-1557.693201096,-1438.011547071
gdb_32328,Cn1c(c[nH]c1=O)CO,3.25885,1.21335,0.90019,2.5239,71.21,-0.1908,0.0356,0.2264,1238.1168,0.136427,-455.196137,-455.187039,-455.186095,-455.230146,32.69,-1671.190126417,-1680.589583728,-1690.072499736,-1555.774906083
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_95328,CC1CCC2OCC2=C1,3.17169,1.30732,1.0581,1.7914,85.05,-0.2341,0.0162,0.2503,1202.1548,0.184355,-387.08176,-387.073694,-387.07275,-387.114146,32.071,-2032.959105061,-2046.5622451631,-2058.417145191,-1890.6557515861
gdb_107428,CCC12NC1CN1CC21,2.77305,1.41147,1.27702,2.4147,81.4,-0.2188,0.0728,0.2915,1121.3055,0.184477,-383.226707,-383.218603,-383.217659,-383.259238,32.329,-1963.039542245,-1976.618209496,-1988.473109524,-1820.466987409
gdb_97961,CCC#CCOC(=O)N,5.31335,0.52254,0.49731,2.737,79.17,-0.2517,0.035,0.2867,2208.9286,0.145643,-439.105787,-439.095184,-439.09424,-439.144115,36.024,-1763.0988596111,-1772.4430961301,-1782.5190081431,-1644.016476681
gdb_18041,C1OC2C=CCOC12,3.8578,2.20688,1.57112,1.9862,65.66,-0.2487,0.0033,0.2521,806.812,0.132275,-383.715352,-383.708903,-383.707959,-383.746097,24.739,-1570.8922254021,-1581.066028819,-1589.956576331,-1463.172147935
gdb_47088,N=C1OCC2COCC12,2.71885,1.69197,1.1928,2.9364,71.69,-0.2586,0.022,0.2806,1033.8282,0.151194,-439.109118,-439.101814,-439.10087,-439.141513,27.93,-1765.1890920901,-1776.6034808001,-1786.679392813,-1642.383698263
gdb_90544,CC1CC2C(OC12)C=O,4.18473,1.06029,0.95288,2.1905,75.66,-0.2423,-0.0317,0.2106,1266.0443,0.157943,-423.001909,-422.993302,-422.992357,-423.036,31.626,-1846.5186510531,-1858.0045757891,-1868.6728562981,-1718.4001385231
gdb_33518,C#CC1(CC=CC1)C#N,2.24504,1.56673,1.20991,3.9671,79.37,-0.2631,0.0005,0.2635,1075.5718,0.123842,-363.598077,-363.589764,-363.588819,-363.631102,31.271,-1718.200590661,-1727.2059723201,-1736.095264814,-1609.6735366201
gdb_11139,OCC1CC(CO)O1,3.55278,1.28146,1.08197,2.1763,64.02,-0.2543,0.0541,0.3085,1117.9249,0.153507,-422.04913,-422.040646,-422.039701,-422.082925,30.674,-1643.3224517271,-1653.9957523081,-1664.071664321,-1523.889291266
gdb_57636,CC(N)(CN1CC1)C#N,3.13924,0.96666,0.92755,4.6853,80.18,-0.2532,0.0318,0.285,1361.3279,0.170085,-399.302699,-399.292804,-399.291859,-399.337572,36.348,-1862.121034829,-1873.686653208,-1884.947929722,-1727.395480038
gdb_92618,OC1CC2COCC2=C1,3.93256,1.14924,0.96859,0.3169,77.44,-0.2447,0.0038,0.2486,1216.4939,0.161274,-423.03113,-423.02336,-423.022416,-423.063524,30.384,-1864.8550915421,-1876.866241311,-1887.535149329,-1735.671696239
gdb_31475,c1c(c[nH]c1CO)C#N,4.20867,0.92754,0.77088,7.6503,76.78,-0.2266,-0.004,0.2226,1387.5808,0.114032,-416.855052,-416.846666,-416.845721,-416.889175,30.069,-1594.1746918291,-1602.2444575691,-1610.540754058,-1492.4579929651
gdb_4029,CC(C)C(=NO)CO,2.26149,1.67595,1.14443,2.1248,70.32,-0.2491,0.0065,0.2556,1109.8886,0.162711,-402.159952,-402.150163,-402.149219,-402.194344,35.258,-1700.5933156301,-1711.3362697101,-1722.005805237,-1574.7972139091
gdb_28492,Cc1ncc(c(n1)O)N,3.20462,1.40642,0.98432,2.3211,77.14,-0.2099,-0.0162,0.1937,1157.6421,0.125764,-434.143777,-434.135475,-434.13453,-434.176824,31.227,-1626.405436596,-1635.415838327,-1644.305130821,-1517.019950243
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_22460,C[NH2+]C(C)C(CO)=N[O-],2.14694,1.25172,0.96773,8.5961,82.15,-0.1449,0.0102,0.1551,1320.0269,0.180821,-457.431408,-457.420905,-457.419961,-457.466872,37.942,-1818.1395565281,-1830.2115746701,-1842.0664746981,-1676.8954382451
gdb_38086,C1C2C=CC3C=CC1C23,2.59027,2.31341,1.54912,0.136,83.04,-0.2253,0.0072,0.2324,901.7616,0.163633,-348.765126,-348.758876,-348.757932,-348.795376,27.056,-1971.2868930321,-1984.2531114991,-1994.922019517,-1841.270165777
gdb_52272,N=C1OCC1OCC=O,3.99013,0.81945,0.71499,3.3455,67.48,-0.2606,-0.0313,0.2293,1502.8709,0.121893,-475.004148,-474.995161,-474.994217,-475.039729,30.542,-1562.986239511,-1571.566797577,-1580.45671758,-1455.2950274581
gdb_72459,CC12CC=CC(CO1)O2,2.61904,1.95219,1.51898,0.9759,75.12,-0.2407,0.0145,0.2552,948.5993,0.160713,-423.049221,-423.041822,-423.040878,-423.080527,30.222,-1876.2073568611,-1888.4513124691,-1899.1202204871,-1746.3412317661
gdb_33949,N#CC12CC1CC1CN21,3.1504,1.47238,1.27374,5.4577,76.29,-0.2555,0.0254,0.2809,1022.0747,0.13808,-380.843949,-380.836815,-380.835871,-380.875345,28.606,-1723.540692251,-1734.1738322561,-1743.656748264,-1606.997838244
gdb_89396,CN1CC2(C)CC2C1=O,2.884,1.40574,1.10255,3.8165,80.44,-0.2321,0.0317,0.2638,1169.1451,0.171616,-403.192108,-403.183296,-403.182352,-403.22526,33.27,-1953.5992968491,-1965.845134984,-1977.107039007,-1818.153989235
gdb_115971,CC1=NCCC(CO)O1,2.46834,1.30484,0.89719,0.7504,76.97,-0.2445,0.0266,0.2711,1310.8731,0.171378,-440.310363,-440.301234,-440.30029,-440.344403,33.903,-1891.1295208811,-1903.1758111541,-1914.437715177,-1755.9854175871
gdb_126305,CCc1cc(n[nH]1)NC,3.91577,0.89989,0.78421,1.8224,84.04,-0.1859,0.0358,0.2216,1527.6235,0.172202,-399.354497,-399.344818,-399.343874,-399.390081,34.833,-1894.624746011,-1906.325906334,-1917.587810357,-1760.3453501191
gdb_22365,CC1CC(=NO)C(C)O1,2.26189,1.36661,1.02231,1.061,78.35,-0.2422,0.0024,0.2446,1240.6828,0.169338,-440.261231,-440.251712,-440.250768,-440.295899,35.389,-1860.2987486931,-1872.100310456,-1883.362214479,-1725.5487210511
gdb_56062,C#CCN=COC(=O)N,3.86123,0.79979,0.66527,1.9006,71.32,-0.2636,0.0041,0.2677,1588.1107,0.109781,-453.94894,-453.939144,-453.9382,-453.984713,33.761,-1516.414404058,-1523.598754599,-1531.895678597,-1415.477071372
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_130033,c1c2c([nH]n1)CN=C2N,3.40944,1.59595,1.09539,0.8662,73.02,-0.2184,0.0073,0.2257,1026.9596,0.117558,-413.017363,-413.010541,-413.009597,-413.048349,27.064,-1535.151195289,-1544.201757596,-1552.498681594,-1431.105810526
gdb_75196,CC12CN=C(N)C1(C)O2,2.57753,1.67345,1.18967,2.2128,76.75,-0.2268,0.0218,0.2486,1086.65,0.158739,-419.220754,-419.211811,-419.210867,-419.253593,34.544,-1822.970748319,-1834.245202522,-1844.91411054,-1693.7064043551
gdb_8220,CC(=O)CN1CCC1,4.68319,1.11711,1.07951,2.9414,72.7,-0.2233,-0.0098,0.2135,1172.3197,0.164135,-365.05484,-365.046094,-365.045149,-365.089175,30.92,-1771.3104423851,-1782.708515861,-1793.377423879,-1645.734596323
gdb_75966,CN1C(=N)NCCC1=O,2.19529,1.92599,1.06479,4.1599,75.74,-0.2347,0.0005,0.2352,1104.697,0.150424,-435.326081,-435.317687,-435.316742,-435.35917,31.513,-1740.460217418,-1751.189993809,-1761.265278313,-1617.730124671
gdb_121090,CCCC1CCC(C)=C1,3.49703,0.76037,0.65833,0.2752,97.17,-0.224,0.0336,0.2576,1837.4115,0.228799,-352.389206,-352.378876,-352.377932,-352.424963,38.373,-2361.87485001,-2377.6121482211,-2391.839032269,-2195.200929502
gdb_93905,OC1CCC(O)C2OC12,2.78076,1.45291,1.16608,1.2564,69.74,-0.2637,0.0671,0.3307,1088.2407,0.160568,-460.153556,-460.145448,-460.144504,-460.186042,32.092,-1805.0026556131,-1816.801079831,-1827.469987849,-1675.620967466
gdb_114400,CCC1CN2C1CC2=O,2.95315,1.1409,1.12168,3.8016,78.74,-0.2375,-0.0003,0.2372,1224.7483,0.171444,-403.144026,-403.135522,-403.134578,-403.177551,32.176,-1923.427409111,-1935.866520018,-1947.128424041,-1788.216162354
gdb_79387,OC1C2N3CC2(C#C)C13,3.302,1.39066,1.10976,1.7354,75.88,-0.2537,0.0278,0.2815,1076.6585,0.123739,-400.609174,-400.60173,-400.600786,-400.640925,29.681,-1588.488205271,-1598.038264742,-1606.928184745,-1478.905681092
gdb_117179,CCOC(=O)C(N)CO,2.95148,0.84111,0.70133,2.6238,73.09,-0.2515,0.0065,0.258,1645.2538,0.169646,-477.451161,-477.440554,-477.43961,-477.48812,37.012,-1842.8056803001,-1853.923884762,-1865.185788785,-1709.237252105
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_70018,CC12CC1C1COCC21,3.1601,1.47891,1.31849,1.661,81.46,-0.226,0.0863,0.3123,1067.9315,0.184508,-387.06809,-387.060306,-387.059362,-387.099976,31.401,-2024.381057031,-2038.1611546711,-2050.016054699,-1881.7639490561
gdb_131162,C1CN1c2c([nH]nn2)O,3.13798,1.39893,1.04637,2.7956,68.69,-0.2221,0.0074,0.2294,1101.3177,0.114201,-450.084711,-450.077136,-450.076192,-450.117376,28.276,-1440.736818658,-1449.314239179,-1457.611163177,-1337.488997834
gdb_87081,CC1OC1(C)C#CC#N,4.40973,0.71014,0.668,5.2807,86.28,-0.2798,-0.052,0.2278,1662.0324,0.121605,-400.723733,-400.714188,-400.713244,-400.758581,33.57,-1660.375008802,-1668.606671864,-1677.496591867,-1552.735879996
gdb_132176,c1c(=O)c(c[nH]c1F)O,3.23956,1.32334,0.93954,6.707,64.82,-0.2131,-0.0151,0.198,1106.7957,0.089166,-497.893987,-497.886474,-497.88553,-497.925883,28.62,-1397.642010574,-1404.481858674,-1411.592790662,-1307.782094265
gdb_59621,CC(O)C1CNC(=O)N1,3.20452,1.08314,0.97108,3.22,71.98,-0.2509,0.0548,0.3057,1271.2416,0.161068,-456.398866,-456.390057,-456.389113,-456.432432,33.399,-1798.0617785641,-1809.4196914641,-1820.0885994821,-1668.997609971
gdb_20262,C1C2C3C4C1C2CN34,4.02984,2.74737,2.48016,1.6653,69.15,-0.235,0.1025,0.3375,658.0407,0.147153,-326.697403,-326.692455,-326.69151,-326.72604,22.096,-1684.0339806291,-1696.0388553081,-1705.521771316,-1568.5095737291
gdb_45458,O=C1CN2CCC2C1=O,2.72529,1.69227,1.19681,3.6324,68.51,-0.216,-0.0969,0.1191,1013.3514,0.124741,-437.88423,-437.876778,-437.875834,-437.916704,28.013,-1624.412468012,-1633.9568799021,-1642.846799905,-1515.027609168
gdb_44578,O=C1NC2C3CN3CC12,3.1396,1.57868,1.42007,2.9762,70.54,-0.2332,0.0201,0.2533,952.2344,0.138947,-418.003453,-417.996546,-417.995602,-418.034928,27.519,-1686.955035024,-1697.7299920631,-1707.212908071,-1570.205730556
gdb_46400,O=C1OCC1NC1CC1,4.03937,0.90166,0.78231,4.482,72.56,-0.2307,0.004,0.2347,1438.2913,0.147645,-439.073615,-439.065056,-439.064111,-439.108084,31.271,-1742.9106400631,-1753.537504978,-1763.612789482,-1621.406699902
gdb_93108,CC1OC=NCC11CO1,2.42555,1.80999,1.18666,1.5613,71.85,-0.2481,0.0206,0.2687,1046.2704,0.148293,-439.077524,-439.069531,-439.068587,-439.110032,30.559,-1745.363572744,-1756.345607753,-1766.421519766,-1622.629087434
gdb_92603,CC1OC2COCC12O,2.07493,1.76357,1.54373,2.1012,70.35,-0.2501,0.0566,0.3067,1003.0288,0.158909,-460.148361,-460.139993,-460.139049,-460.180961,32.233,-1801.7427463581,-1813.378018236,-1824.046926254,-1672.4325942371
gdb_126156,CCC(C)C1=NON=N1,3.71227,1.00924,0.85129,3.0169,73.43,-0.3105,-0.0661,0.2444,1364.4995,0.146295,-435.226043,-435.217087,-435.216143,-435.260669,31.991,-1677.685472076,-1688.062588409,-1698.138500422,-1555.9198606621
gdb_131748,OCC1=NOC(=N)N=C1,4.95425,1.04823,0.86986,5.3495,70.44,-0.254,-0.0941,0.1599,1242.9729,0.099835,-469.957579,-469.949401,-469.948456,-469.991847,28.862,-1373.2312829651,-1380.541762815,-1388.2450632991,-1277.726923201
gdb_71915,CC12CC3CC(N13)C2=O,2.51049,2.00081,1.42849,2.4693,75.24,-0.2431,-0.0277,0.2155,956.9479,0.148306,-401.9185,-401.910988,-401.910043,-401.950205,29.526,-1782.2504342911,-1793.534928638,-1803.610213142,-1659.2680829261
gdb_49366,O=CC1C(C=O)C1C=O,1.87812,1.87508,1.51747,5.506,67.96,-0.258,-0.042,0.216,962.1851,0.109098,-457.76571,-457.756994,-457.75605,-457.799461,30.245,-1562.3110398271,-1570.1737275971,-1578.4706515951,-1460.465074109
gdb_121363,CCOC1OCCC1C,2.38538,1.17389,0.92801,0.5924,82.32,-0.2525,0.0868,0.3393,1402.9039,0.205471,-425.444809,-425.434784,-425.43384,-425.480413,36.305,-2123.7571473251,-2137.907475275,-2150.948367313,-1969.8461323681
gdb_74809,CC1=CC2CC2(O)CC1,3.41487,1.20228,1.03231,1.3573,85.16,-0.2109,0.0242,0.2351,1236.1813,0.18304,-387.100696,-387.09209,-387.091146,-387.133244,34.583,-2044.8416154851,-2058.1059007271,-2069.960800755,-1902.6399184681
gdb_16251,OC1CCCC11CN1,2.83466,2.14454,1.47872,1.551,70.43,-0.2355,0.0639,0.2994,904.9348,0.167494,-365.046519,-365.038946,-365.038002,-365.078876,29.575,-1766.088939996,-1778.223081529,-1788.892617056,-1639.271881132
gdb_68426,CC12CC(CC1C#N)O2,2.63559,1.60873,1.25316,2.7411,75.27,-0.2643,0.0285,0.2928,1037.0722,0.148592,-401.955718,-401.947882,-401.946938,-401.987897,30.571,-1805.6050642531,-1816.6862456841,-1826.762157697,-1682.9201521541
gdb_83795,CN1C2CCC3NC3C12,2.59871,1.67859,1.39898,2.2764,81.64,-0.2034,0.0687,0.2722,1033.767,0.185626,-383.221316,-383.213495,-383.21255,-383.253201,31.7,-1959.656641226,-1973.4128935241,-1985.267166043,-1816.678715576
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_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_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_81436,CC1C2OC1C1(O)CC21,3.36328,1.42278,1.31966,2.7584,74.15,-0.2405,0.0764,0.3169,1044.7267,0.159511,-422.965724,-422.95803,-422.957086,-422.997235,31.583,-1823.8122378881,-1835.871078341,-1846.539986359,-1694.074752138
gdb_50264,O=CC1OC2CC(C2)O1,4.00464,1.21853,1.13139,4.0093,68.37,-0.2503,-0.035,0.2153,1096.5843,0.136011,-458.938616,-458.93116,-458.930216,-458.971179,28.531,-1670.4684910671,-1680.898945665,-1690.381861673,-1554.506082885
gdb_85458,OC1CC(=O)CC11CO1,2.63226,1.44515,1.15163,2.5388,68.12,-0.244,-0.0212,0.2227,1083.4835,0.134463,-458.967123,-458.958848,-458.957904,-459.000292,31.313,-1688.3568901301,-1698.273414857,-1707.756330865,-1572.774752402
gdb_42081,C1CCC2(C1)CN=CO2,3.69887,1.23979,1.20526,2.0789,77.91,-0.2419,0.0297,0.2716,1123.1064,0.173737,-403.186705,-403.178834,-403.177889,-403.221744,30.008,-1950.2088657221,-1963.0451898261,-1974.30646634,-1815.9476675911
gdb_83387,OC1C2CCC11OCC21,2.72692,1.72571,1.55859,2.6155,74.05,-0.2364,0.0722,0.3085,949.6657,0.161245,-422.9538,-422.946625,-422.94568,-422.98484,29.866,-1816.3298205721,-1828.7143381961,-1839.382618705,-1686.2967780831
gdb_94496,OC1CCC1C#CC#C,3.43675,0.84549,0.75392,1.3589,91.56,-0.2439,-0.0197,0.2242,1514.736,0.134342,-384.625184,-384.616129,-384.615184,-384.659381,33.799,-1747.138795705,-1756.56711843,-1766.049406929,-1632.713784573
gdb_92408,OC1CC2NCC12C#N,2.45891,1.50899,1.34063,4.338,73.25,-0.2564,0.0131,0.2695,1025.8341,0.137634,-417.977085,-417.969325,-417.968381,-418.009287,30.179,-1670.408877712,-1680.648569574,-1690.131485582,-1554.115772287
gdb_116161,CCC1CCOC(C)O1,2.47048,1.23649,0.87857,1.4833,82.7,-0.2547,0.092,0.3468,1401.1362,0.205751,-425.451562,-425.442067,-425.441123,-425.485669,36.145,-2127.9947156021,-2142.4776233221,-2155.51851536,-1973.144319672
gdb_31543,CNc1cc(c(o1)N)O,3.3314,1.12966,0.86017,2.353,74.17,-0.1645,0.0511,0.2156,1315.7857,0.135372,-455.150917,-455.141204,-455.14026,-455.18568,34.757,-1642.8141694371,-1651.827708713,-1661.310624721,-1527.872090889
gdb_16495,CC1N2CC3C2C13O,2.88101,2.5777,1.77007,2.195,67.1,-0.2165,0.07,0.2865,795.2825,0.142323,-363.778186,-363.771124,-363.77018,-363.80893,28.072,-1598.050187413,-1608.727880557,-1618.211424074,-1483.591918304
gdb_109074,CCC1=CC2OCC1O2,3.60606,1.20571,1.1694,2.2276,75.66,-0.2356,0.006,0.2416,1152.833,0.160657,-423.021235,-423.013482,-423.012537,-423.053775,30.139,-1858.6458899871,-1870.6677074091,-1881.3359879181,-1729.554110998
gdb_117956,CNC(=O)C(C)COC,3.41519,0.73531,0.70054,2.7516,81.42,-0.2409,0.0346,0.2756,1749.8665,0.191734,-441.511807,-441.50027,-441.499326,-441.550114,39.136,-2017.194823963,-2029.507178052,-2041.955074085,-1871.3573398
gdb_129157,N=C1N=NON=NC1=N,3.79611,0.77731,0.6452,0.7331,60.53,-0.2879,-0.1246,0.1633,1540.5408,0.061219,-481.027413,-481.017781,-481.016837,-481.067154,29.184,-1107.916085202,-1111.647253716,-1117.572193694,-1035.234227768
gdb_30451,CN=C1OC(O)=CN=C1,2.78958,1.46978,0.96841,3.1711,76.86,-0.2128,-0.0552,0.1576,1152.8331,0.112031,-453.964778,-453.956537,-453.955593,-453.99806,29.866,-1526.3528916001,-1534.513018636,-1542.809942634,-1423.852433995
gdb_43707,O=C1CC2(C1)C1CN2C1,4.56618,1.17767,1.06388,3.0655,76.63,-0.2399,-0.0249,0.215,1134.6034,0.147615,-401.872289,-401.864983,-401.864038,-401.904341,29.293,-1753.2526158921,-1764.6663770931,-1774.741661597,-1630.48801015
gdb_117044,CCCC(=O)C(=O)NC,4.45642,0.72332,0.63197,1.2427,78.49,-0.2376,-0.058,0.1796,1807.4299,0.168489,-440.345745,-440.334877,-440.333933,-440.383129,36.972,-1913.3320443191,-1924.287096441,-1935.5490004641,-1780.286331121
gdb_21076,Cn1c(c(cn1)O)O,3.53499,2.0517,1.31248,2.1221,60.32,-0.2029,0.0367,0.2396,875.3,0.107121,-415.864761,-415.856681,-415.855737,-415.897891,28.273,-1367.439374895,-1374.811350627,-1382.515906129,-1273.970654327
gdb_5982,COCC(C)(O)C=O,3.34844,1.25683,1.15315,2.9514,65.23,-0.2531,-0.0295,0.2236,1120.3566,0.149686,-422.073931,-422.064143,-422.063199,-422.108954,33.943,-1658.8853024361,-1668.740331281,-1678.816870803,-1540.222723027
gdb_45802,O=C1CC=CC2CC2C1,2.27849,1.79992,1.24455,2.6341,81.1,-0.2329,-0.0156,0.2173,1056.5339,0.161174,-385.904771,-385.896903,-385.895959,-385.938028,30.499,-1922.239534574,-1934.1898159701,-1944.858723988,-1793.85370321
gdb_108508,CCC12COC1CCO2,2.67464,1.46947,1.20425,0.9389,77.43,-0.2465,0.0754,0.3219,1135.7551,0.183298,-424.224419,-424.215951,-424.215007,-424.257443,32.589,-1985.8030587291,-1999.1533127041,-2011.0082127321,-1843.6440323241
gdb_50082,O=CC1OC1C1CCO1,3.16177,1.20047,1.006,3.9492,69.68,-0.2483,-0.0288,0.2196,1189.0831,0.134442,-458.921697,-458.913192,-458.912248,-458.956466,29.91,-1659.8516662961,-1669.623863953,-1679.106779961,-1545.273542968
gdb_109201,CCC1=CCC(C1)C=O,3.55235,0.8528,0.73974,3.0738,86.54,-0.2383,-0.0176,0.2207,1574.854,0.181881,-387.123834,-387.114353,-387.113408,-387.159216,34.422,-2059.3609187271,-2072.0761335941,-2083.930406113,-1918.9375822161
gdb_28205,Cc1cc2c(o1)COC2,4.79655,1.18338,0.96643,1.9194,76.81,-0.2069,0.018,0.225,1199.1931,0.137166,-421.848838,-421.84101,-421.840066,-421.881456,28.831,-1750.8078408281,-1761.0054895871,-1770.488405595,-1635.1359693131
gdb_57076,CC(C#C)C1CCC=C1,3.00624,1.12613,0.85542,0.7336,90.29,-0.2364,0.0267,0.2631,1378.7322,0.182065,-349.938991,-349.929724,-349.92878,-349.973069,35.375,-2080.046125403,-2092.8962547051,-2104.751154733,-1939.0605408281
gdb_38907,C1C2OC3CCC=C3C12,3.55606,1.53127,1.21852,1.308,81.29,-0.2309,0.0147,0.2457,1048.136,0.161909,-385.882293,-385.875367,-385.874423,-385.913479,28.604,-1908.1343872721,-1920.675782146,-1931.344690164,-1778.448984769
gdb_59230,CN(C)C1C2OC2C1=O,2.52936,1.48661,1.17386,2.2647,72.33,-0.2034,-0.0319,0.1715,1105.4128,0.145451,-439.031031,-439.022102,-439.021158,-439.065107,32.476,-1716.188796807,-1726.5834833921,-1736.659395405,-1594.438245609
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_14941,C1CN(CC=C1)C=O,4.10667,1.6078,1.26748,3.8253,71.47,-0.2394,0.0148,0.2542,959.6404,0.14447,-363.90276,-363.895568,-363.894623,-363.934522,26.949,-1676.221493579,-1686.817610553,-1696.300526561,-1562.402028632
gdb_1735,CC1(CC#C)CO1,5.25213,1.79579,1.6259,1.9521,62.32,-0.2586,0.0478,0.3065,800.8411,0.122385,-308.46712,-308.459489,-308.458545,-308.498736,27.851,-1455.6483150251,-1464.1918500601,-1472.490029076,-1357.8579399741
gdb_26757,OC1=C(O)N2CCC2=C1,3.20155,1.47981,1.03864,3.2363,73.66,-0.1795,0.0361,0.2156,1099.3124,0.125203,-437.870813,-437.862948,-437.862004,-437.902935,30.154,-1615.993179759,-1625.2784304321,-1634.168350435,-1506.387437747
gdb_15353,OCC1CC1CC#C,6.1886,0.8904,0.84103,1.4127,74.51,-0.2582,0.0541,0.3124,1353.7794,0.15186,-347.7464,-347.737334,-347.736389,-347.78057,32.731,-1726.708357683,-1737.017703044,-1747.093615057,-1608.0225604411
gdb_105314,CCC1(CN2CC12)C#N,2.41044,1.46741,1.1266,4.274,78.85,-0.2533,0.0272,0.2805,1149.8036,0.159495,-382.038729,-382.030082,-382.029138,-382.071935,32.667,-1845.424275357,-1856.8850997331,-1867.554007751,-1716.646250868
gdb_126712,CCn1cc(cn1)C#C,5.29345,0.88664,0.80994,2.5076,86.53,-0.2207,0.0044,0.2251,1425.975,0.136324,-380.869028,-380.860389,-380.859445,-380.90294,31.812,-1739.277990462,-1748.9667294221,-1758.44964543,-1624.313949099
gdb_11711,CC1OC2(CC12)C#N,5.55333,1.43202,1.28968,4.8405,67.22,-0.2595,-0.0032,0.2563,946.2386,0.118405,-362.635534,-362.628269,-362.627325,-362.666901,27.217,-1508.8773934591,-1517.650596788,-1525.948148295,-1408.181024229
gdb_24740,C#CC(=O)c1[nH]ccn1,3.79993,1.25421,0.94297,2.2934,77.76,-0.2453,-0.0772,0.1682,1143.9694,0.090151,-415.627343,-415.61983,-415.618886,-415.659808,27.437,-1451.627864862,-1458.468340471,-1465.579272459,-1362.2417178481
gdb_66982,OC12C3CC(C13)C2C=O,2.62489,1.53761,1.17212,3.0414,72.33,-0.2383,-0.0295,0.2089,1059.4001,0.135224,-421.771148,-421.763387,-421.762443,-421.803884,29.959,-1702.0566666181,-1712.2963584801,-1721.779274488,-1586.458841165
gdb_50678,O=CC1COCC1C#C,1.94233,1.74056,1.0413,2.5828,74.27,-0.2474,-0.0232,0.2242,1140.2374,0.134671,-421.796506,-421.78773,-421.786786,-421.831241,31.499,-1717.9690398401,-1727.571810067,-1737.054726075,-1603.625604878
gdb_6861,CC1(CCOCO1)C,3.25319,1.7789,1.59889,1.8714,70.35,-0.2579,0.0785,0.3364,922.7884,0.177503,-386.153098,-386.145112,-386.144168,-386.184711,31.394,-1844.8965402881,-1857.660073348,-1868.92260488,-1710.9792170891
gdb_86430,CC1=CC(O)CC(O)C1,1.69398,1.61048,0.87295,2.6676,81.49,-0.2388,0.0152,0.254,1348.2905,0.182299,-424.24538,-424.235992,-424.235048,-424.279106,36.163,-1998.9562748781,-2011.729220573,-2023.5841206011,-1857.237759791
gdb_113967,CCC1CC1OC=NC,4.10521,0.66228,0.62136,2.6622,88.41,-0.2446,0.0256,0.2702,1918.0552,0.191794,-404.332165,-404.32164,-404.320696,-404.368848,37.309,-2041.143704948,-2054.0917256541,-2066.539621687,-1894.5431698411
gdb_94637,CC1OCC1OCC#C,3.65666,0.84778,0.74442,1.9267,78.39,-0.2486,0.026,0.2745,1531.8922,0.156092,-422.956344,-422.946541,-422.945597,-422.992294,34.643,-1817.9262034681,-1828.66162744,-1839.330535458,-1690.9742301691
gdb_116091,COC1CC(=O)CCO1,3.26944,1.11724,0.88766,2.4867,73.17,-0.2454,-0.0192,0.2262,1310.1541,0.158856,-460.184264,-460.175462,-460.174518,-460.218171,32.309,-1824.2722019851,-1835.635134957,-1846.304042975,-1695.7822041271
gdb_125360,Cc1c[nH]c2c1nn[nH]2,3.3158,1.65844,1.1131,5.6909,73.56,-0.2087,0.0035,0.2122,1026.1007,0.115075,-412.993742,-412.986172,-412.985228,-413.025626,28.397,-1520.3288052,-1528.9099907751,-1537.206914773,-1416.846923519
gdb_77221,CC1C(OC1C#C)C=O,3.33379,1.09679,0.90128,3.7552,75.97,-0.2501,-0.032,0.218,1276.037,0.132512,-421.775911,-421.766599,-421.765654,-421.811034,33.029,-1705.0454919851,-1714.311917388,-1723.794205887,-1590.945530515
gdb_96291,CC1COCOC(=O)C1,2.22841,1.55662,0.99278,4.3851,71.67,-0.2618,0.0092,0.271,1196.6451,0.160238,-460.202864,-460.194471,-460.193526,-460.23601,31.691,-1835.9438693851,-1847.5634535381,-1858.2317340471,-1706.976337178
gdb_97308,CN=CN1CC=CC1=O,3.48616,1.09858,0.84405,2.7709,81.93,-0.2397,-0.0459,0.1938,1339.9424,0.136687,-418.060954,-418.052627,-418.051683,-418.0942,30.385,-1723.037430033,-1732.921324292,-1742.4042403,-1607.399444004
gdb_22940,CC12OC1CCC2=NO,2.55811,1.51559,1.06615,1.7805,75.52,-0.2439,0.0014,0.2454,1137.9733,0.146924,-439.050032,-439.041556,-439.040612,-439.082888,32.436,-1728.1120953161,-1738.7910434781,-1748.866955491,-1605.5959831381
gdb_37921,C1N=COC2C3OC2C13,3.2828,1.76301,1.32194,0.3194,69.1,-0.2473,0.0211,0.2684,931.9643,0.126664,-437.812623,-437.806213,-437.805269,-437.843486,25.715,-1579.478431049,-1589.676707317,-1598.56662732,-1469.082655206
gdb_85467,CC1CC(=O)OC1C#N,2.47803,1.43979,1.07479,4.7918,68.64,-0.2855,-0.0098,0.2757,1121.2285,0.124451,-437.946199,-437.93796,-437.937016,-437.979365,30.11,-1663.2985732331,-1672.34913554,-1681.2390555431,-1554.347950617
gdb_33759,N#CC12CC(N1)C21CN1,2.45157,1.67236,1.2798,2.8977,74.85,-0.2618,-0.0036,0.2582,1010.4573,0.125773,-396.830008,-396.82266,-396.821716,-396.861813,28.607,-1566.188417938,-1575.798090764,-1584.688010767,-1456.279589079
gdb_90385,CC1CC2C(C#N)C12O,2.12841,1.54006,1.30813,3.2358,76.29,-0.2654,0.0289,0.2943,1077.1528,0.146993,-401.935357,-401.926621,-401.925677,-401.968339,33.161,-1792.8283535041,-1803.3447768351,-1813.420688848,-1670.6473311321
gdb_84970,CC1NC(=N)C(=O)C=C1,2.91755,1.41877,1.00005,5.3389,79.82,-0.2294,-0.0736,0.1557,1165.1009,0.137496,-418.05008,-418.041872,-418.040928,-418.083374,30.928,-1716.213897167,-1726.172464997,-1735.655381005,-1600.60603157
gdb_29250,NC1=CNC(=O)OC1=N,3.28523,1.44744,1.00608,4.2918,70.48,-0.205,-0.0329,0.1721,1085.4794,0.102923,-470.069108,-470.061397,-470.060453,-470.101296,29.364,-1443.216734226,-1450.820260779,-1458.524188772,-1346.407155742
gdb_115531,CCC1CCC1(O)C#C,2.42705,1.13993,0.99471,0.9976,85.43,-0.2536,0.0368,0.2903,1337.0066,0.1799,-387.049422,-387.039334,-387.03839,-387.084219,37.944,-2012.6667190191,-2025.0010359231,-2036.855935951,-1871.8762897431
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_81681,CC1C2CC(C)CC1O2,2.37827,1.46896,1.3355,1.6221,83.89,-0.2343,0.0733,0.3076,1140.2018,0.207566,-388.292339,-388.283777,-388.282833,-388.325149,34.251,-2164.7567028581,-2179.8257039841,-2192.866596022,-2009.3484514271
gdb_116255,COC1CCNC1C#N,2.12423,1.54822,1.10791,5.0641,74.9,-0.2435,0.0199,0.2634,1164.7331,0.160258,-419.204376,-419.195137,-419.194192,-419.239818,32.716,-1812.6934059171,-1823.782117456,-1834.450397965,-1685.0624678801
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_86356,CN1CC(O)C1CC#C,2.50527,1.22007,0.88586,1.2298,81.76,-0.2221,0.0525,0.2747,1327.7596,0.168789,-403.085358,-403.075612,-403.074668,-403.120114,36.217,-1886.612711099,-1898.272455828,-1909.534359851,-1752.173927921
gdb_9755,CCC1(C)CCC=C1,3.08414,1.58501,1.44988,0.1472,83.02,-0.2347,0.0278,0.2625,1034.0367,0.200582,-313.092383,-313.083666,-313.082722,-313.12525,33.57,-2079.806416965,-2093.8896014521,-2106.338124994,-1933.817075624
gdb_29447,CC1=CCc2c1nco2,3.15956,1.64821,1.09785,1.6454,76.48,-0.2064,-0.0083,0.1981,1058.3984,0.126043,-400.786499,-400.77929,-400.778346,-400.818082,27.714,-1699.7612386961,-1709.4587627821,-1718.348682785,-1590.0732930051
gdb_33311,N#CC#CC1=NCCN1,7.8497,0.66846,0.62227,5.5568,87.51,-0.2437,-0.0789,0.1647,1678.2839,0.102911,-395.72461,-395.716635,-395.715691,-395.757942,28.273,-1500.39284427,-1507.831963465,-1515.535891458,-1404.813183426
gdb_91935,CC1(O)C2OC2CC1O,2.17799,1.74509,1.32505,2.6067,70.01,-0.2588,0.0647,0.3235,1036.1604,0.157808,-460.147271,-460.138422,-460.137478,-460.180413,34.371,-1801.0587615481,-1812.392201597,-1823.061109615,-1672.088719305
gdb_68499,OC12CC(C1C#C)C2=O,3.18448,1.3156,1.1361,1.3816,72.76,-0.2396,-0.0032,0.2365,1072.3135,0.110409,-420.552774,-420.544509,-420.543565,-420.5855,31.179,-1565.3676361661,-1573.5139580041,-1581.810882002,-1463.1344973951
gdb_71405,CC12CN3C1C2C31CC1,3.90532,1.31781,1.27711,1.7987,83.54,-0.2175,0.084,0.3015,1094.6317,0.171104,-365.923113,-365.915381,-365.914437,-365.954776,31.639,-1921.478366157,-1934.4025415211,-1945.664445544,-1785.354721314
gdb_69296,CC12CN1C(C#N)C2=O,3.10546,1.38608,1.07937,4.0874,71.86,-0.2665,-0.0483,0.2183,1092.4221,0.111504,-416.793214,-416.784948,-416.784003,-416.826276,29.919,-1555.370790287,-1563.515857107,-1571.812153596,-1452.988304374
gdb_96696,CN=C(C#C)NC(=O)N,2.74218,1.06773,0.79895,4.3862,78.38,-0.2397,-0.0334,0.2063,1398.6352,0.122032,-434.065737,-434.055714,-434.05477,-434.101466,35.361,-1577.434634236,-1585.365092978,-1594.255012981,-1469.732127021
gdb_23347,OCC1C2NC1C2=NO,3.8752,0.92467,0.8535,1.3026,74.03,-0.2366,0.0172,0.2538,1356.9223,0.135634,-455.003351,-454.994776,-454.993831,-455.036962,31.882,-1550.2151763431,-1559.942820861,-1569.42510936,-1434.5502074271
gdb_22955,CC#CC1CCC1=NO,2.7079,0.8961,0.71241,0.767,85.84,-0.239,0.006,0.2449,1602.7596,0.145139,-401.872221,-401.862231,-401.861286,-401.910158,34.702,-1753.2099452801,-1762.9394723251,-1773.014756829,-1634.1382300031
gdb_24817,N=C1N=CNC=C1C#N,3.08241,1.53006,1.0225,8.4229,75.76,-0.2355,-0.0646,0.171,1057.3319,0.092596,-411.837184,-411.829988,-411.829044,-411.869162,26.686,-1422.429871092,-1429.468639545,-1436.579571533,-1332.377937029
gdb_63999,CC1(CC=C(C1)C=O)C,3.12253,1.03895,0.94577,3.4095,87.13,-0.2467,-0.0526,0.1941,1346.7,0.181384,-387.131639,-387.122405,-387.121461,-387.165466,35.196,-2064.2586264721,-2077.1288360621,-2088.98373609,-1922.8595134661
gdb_22824,ON=C1C=CNCC1O,2.4626,1.50674,0.96589,2.4993,77.54,-0.1976,-0.0179,0.1798,1167.5532,0.137318,-455.117437,-455.109112,-455.108168,-455.150034,32.168,-1621.805168117,-1631.689689885,-1641.172605893,-1505.503905075
gdb_75980,OC1C(=N)OCOC1=N,2.20673,1.9685,1.14989,4.3598,64.17,-0.2764,-0.0076,0.2689,1014.2174,0.11351,-491.091306,-491.083638,-491.082694,-491.123606,29.044,-1469.074497589,-1477.593559773,-1485.890483771,-1365.701802474
gdb_87556,CC1C2NC2C11CC1O,2.68476,1.4098,1.18581,1.4607,79.57,-0.2222,0.0786,0.3008,1127.8688,0.170312,-403.07898,-403.070299,-403.069354,-403.111913,33.963,-1882.610458697,-1894.938500511,-1906.199777025,-1747.0277266121
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_66553,CC12C3C4C(C=CC14)N23,3.01976,2.01594,1.68972,1.5256,78.44,-0.2274,0.0024,0.2299,876.258,0.149703,-364.755812,-364.749242,-364.748298,-364.786275,27.763,-1816.8381028621,-1828.7143381961,-1838.790250209,-1693.3324089911
gdb_55492,NC(=O)CC#CC1CO1,4.87554,0.65779,0.60349,3.2272,76.06,-0.2448,0.009,0.2539,1765.6545,0.122525,-437.865225,-437.855662,-437.854717,-437.902176,32.947,-1612.4866594671,-1620.706399858,-1629.595692352,-1505.911158416
gdb_118556,CCOC(CO)CC=O,1.71003,1.07544,0.72979,3.4745,76.92,-0.2428,-0.0195,0.2233,1595.7305,0.178947,-461.361995,-461.35105,-461.350106,-461.399815,37.62,-1935.4573841501,-1947.252670823,-1959.107570851,-1796.0518672371
gdb_11499,C1CC1OC(=O)C=O,4.30741,1.25545,1.05171,1.8685,60.73,-0.266,-0.0852,0.1808,1089.2304,0.104885,-419.685927,-419.677966,-419.677022,-419.71995,27.159,-1416.094540228,-1423.5418170401,-1431.2463725421,-1323.546375363
gdb_96309,OC1COCCC(=O)C1,2.10576,1.55603,0.98773,2.7157,71.76,-0.2409,-0.0173,0.2237,1195.9207,0.159382,-460.176937,-460.168249,-460.167305,-460.210962,32.644,-1819.6744435421,-1831.10891254,-1841.777820558,-1691.258491746
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_58304,CC(O)C(C)OC1CC1,2.75172,0.97446,0.86327,2.1604,82.56,-0.244,0.079,0.323,1483.2065,0.202986,-425.408096,-425.39751,-425.396565,-425.444268,39.27,-2100.7194094081,-2114.517704809,-2127.557969338,-1947.164819563
gdb_318,CC12CN(C1)C2,6.36553,3.40958,3.40949,1.9709,57.23,-0.2257,0.0834,0.3091,503.8125,0.132764,-250.478855,-250.473446,-250.472502,-250.507275,21.04,-1354.589245593,-1364.526478117,-1372.825284642,-1257.18290605
gdb_98710,CNC(=O)C1OC1C#N,2.3132,1.31538,1.07432,2.4841,66.91,-0.266,-0.0256,0.2404,1160.9595,0.111478,-453.958493,-453.949377,-453.948433,-453.993404,31.178,-1522.408997535,-1530.020054196,-1538.316978194,-1420.930752091
gdb_18284,OC1C2CN=COC12,3.24095,2.28501,1.96943,2.2469,60.19,-0.25,0.027,0.277,741.5252,0.120414,-399.78133,-399.774507,-399.773563,-399.812381,25.576,-1463.6898428601,-1472.7397776581,-1481.037329165,-1362.539157114
gdb_64197,CC1(COC12COC2)C,2.45934,1.39039,1.3186,2.6697,77.51,-0.2469,0.0686,0.3155,1123.5531,0.181187,-424.191456,-424.18235,-424.181406,-424.225513,34.395,-1965.1184795621,-1978.068382795,-1989.923282823,-1823.607669954
gdb_14318,O=C1[CH-][NH+]2CCC2=C1,5.55503,1.66459,1.37508,8.1731,71.87,-0.1685,-0.0236,0.1449,871.2701,0.120238,-362.595893,-362.589498,-362.588554,-362.62622,25.379,-1484.00230919,-1493.3214453491,-1501.618996856,-1382.6533306
gdb_84151,CC1=CC(O)C2NC2C1,2.45557,1.53745,1.07012,2.5556,80.94,-0.2346,0.025,0.2595,1172.9748,0.172676,-403.143609,-403.135272,-403.134328,-403.176306,32.857,-1923.1657378581,-1935.709642768,-1946.971546791,-1787.434913649
gdb_98648,COC(=O)N1CC(=O)C1,4.78909,0.9112,0.78768,2.1179,67.91,-0.2592,-0.0393,0.2199,1390.4206,0.122537,-475.055711,-475.046705,-475.045761,-475.090443,30.936,-1595.342486078,-1603.911121473,-1612.801041476,-1487.118518884
gdb_113131,COC1CC1(C#C)C#N,2.12764,1.35535,1.09853,3.6259,77.32,-0.2517,0.0081,0.2598,1174.4585,0.121358,-400.697489,-400.688107,-400.687163,-400.731725,33.704,-1643.9066626061,-1652.240609635,-1661.130529638,-1535.8834982921
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_99506,COC(=O)C(CO)C#N,2.61836,1.12648,0.81638,2.4115,66.42,-0.2898,-0.0138,0.2761,1354.3249,0.122151,-475.056958,-475.046995,-475.046051,-475.09366,33.439,-1596.1249898011,-1604.093099083,-1612.983019086,-1489.137215337
gdb_53206,CC#CC1C=CCC1O,3.57317,0.96579,0.83278,1.6062,86.38,-0.2414,0.0215,0.2629,1436.7504,0.15844,-385.876948,-385.867549,-385.866604,-385.912122,34.112,-1904.7803516671,-1915.7699167841,-1926.438197293,-1777.5974550561
gdb_90648,CN1CC2C1C2(O)C#N,3.8577,1.10367,1.06941,5.7367,74.74,-0.2399,0.0144,0.2542,1178.534,0.135329,-417.958321,-417.949997,-417.949053,-417.991016,31.616,-1658.6342988361,-1668.5200756221,-1678.00299163,-1542.650555348
gdb_123633,C1C2NC1C1=NOC=C21,4.19305,1.58962,1.38754,2.8062,70.48,-0.2407,-0.0056,0.2351,905.7847,0.116982,-416.740037,-416.734276,-416.733332,-416.770066,23.983,-1522.001744194,-1531.7187210591,-1540.015645057,-1417.716023484
gdb_120233,CCCC1C2OC2C1=O,3.00662,1.03869,0.86573,2.649,75.89,-0.2416,-0.03,0.2116,1388.3686,0.157404,-423.003407,-422.994388,-422.993443,-423.037976,32.772,-1847.4586595351,-1858.6860505631,-1869.3543310721,-1719.6400963071
gdb_352,C(C(=O)C#N)O,8.85788,2.30124,1.84768,4.1197,41.54,-0.3004,-0.0881,0.2122,596.5667,0.059291,-321.230055,-321.223616,-321.222672,-321.260329,20.617,-926.141160609,-930.099487381,-934.840317876,-869.499060724
gdb_33284,N#CC#CC1(CN1)C#N,3.41117,0.84041,0.70819,4.48,80.44,-0.2905,-0.0765,0.214,1472.7213,0.077412,-394.487532,-394.479298,-394.478354,-394.521181,28.738,-1351.966885482,-1357.466374358,-1363.984310341,-1269.9571067631
gdb_6556,CC(C)(C)CC1CC1,3.54607,1.16525,1.13189,0.0972,85.12,-0.2681,0.0774,0.3454,1241.9936,0.221788,-314.270457,-314.260655,-314.259711,-314.30457,37.55,-2191.2068347171,-2206.386277427,-2220.020792979,-2032.6284078181
gdb_37668,C1C2C3C2C2C1C1C3N21,3.01971,2.39483,2.01461,1.89,75.11,-0.2233,0.0774,0.3007,781.5511,0.153123,-364.77971,-364.774421,-364.773476,-364.80894,24.249,-1831.8343129441,-1844.5143873071,-1854.589671811,-1707.5549004761
gdb_36048,N#CCC1(CO1)C1CO1,2.5099,1.3066,1.00866,3.0035,68.32,-0.2763,0.0212,0.2975,1174.4745,0.122807,-437.848425,-437.839889,-437.838944,-437.882602,30.474,-1601.9445082671,-1610.8087004011,-1619.697992895,-1493.62829725
gdb_24013,C#CC1CC2=CN=CN12,4.12017,1.2556,1.04673,3.802,78.51,-0.2202,0.0098,0.2301,1106.1531,0.114143,-379.631517,-379.62422,-379.623276,-379.663681,27.631,-1590.580320277,-1599.3340708271,-1607.630994825,-1487.8903549541
gdb_59015,CC(O)C1=NCC(=O)N1,3.65145,1.08597,0.86566,2.8899,70.23,-0.2448,-0.0158,0.229,1298.4311,0.135914,-455.199732,-455.191009,-455.190065,-455.23353,32.178,-1673.446021272,-1683.080794458,-1692.563710466,-1557.898396539
gdb_46021,C1C(=CNC(=O)O1)C#N,5.32496,1.02665,0.87665,2.5621,70.06,-0.254,-0.0586,0.1954,1200.9521,0.091333,-452.809992,-452.802523,-452.801578,-452.842502,26.899,-1429.5659034401,-1436.4333619361,-1443.543666415,-1339.951970659
gdb_119060,CCOC1(CO)CC1O,1.72393,1.49636,0.92321,1.4545,75.1,-0.2341,0.0595,0.2936,1337.603,0.179686,-461.326697,-461.316212,-461.315268,-461.362526,38.164,-1913.3075714681,-1925.3915122811,-1937.2464123091,-1772.6526841361
gdb_124082,c1nc(no1)C2COC2,4.92312,1.06011,0.94648,2.224,65.6,-0.2534,-0.0313,0.2222,1189.0007,0.114235,-453.916434,-453.909125,-453.908181,-453.950023,25.625,-1496.016596504,-1504.7615619281,-1513.0584859261,-1393.7087841621
gdb_51219,N=COC12CN3CC1C23,4.75145,1.06509,1.0243,2.9621,74.24,-0.2329,0.0135,0.2465,1188.9651,0.136505,-417.913112,-417.90562,-417.904676,-417.945691,28.593,-1630.265244455,-1640.673108729,-1650.156024737,-1514.208709923
gdb_24777,c1c2n(cnc1=O)CC2,4.21869,1.3748,1.05074,8.2238,76.01,-0.225,-0.026,0.199,1073.0405,0.11539,-416.842963,-416.83604,-416.835096,-416.874652,26.17,-1586.5887355281,-1595.5765469351,-1603.873470933,-1483.3446797581
gdb_54353,[O-]C(=O)C1(CC[NH2+]1)C#C,2.00306,1.74773,1.18348,5.1186,70.68,-0.251,0.0024,0.2533,1072.2643,0.123779,-437.861808,-437.853309,-437.852365,-437.895354,31.368,-1610.3424612141,-1619.2298711811,-1628.119791184,-1501.6302920181
gdb_90820,CC1OC2C3C4C2C1N34,3.82892,1.68,1.50356,1.581,73.04,-0.2346,0.0769,0.3115,921.1321,0.149855,-401.889265,-401.882706,-401.881762,-401.919993,27.166,-1763.9052086761,-1775.7877191,-1785.863631113,-1640.309781018
gdb_4464,Cc1c(nc(o1)N)N,3.49111,1.87446,1.23232,0.7336,65.51,-0.1742,0.042,0.2162,947.7313,0.119851,-396.023404,-396.015273,-396.014329,-396.055627,29.701,-1454.718346687,-1462.946872204,-1471.244423711,-1353.9429113231
gdb_31240,CCc1ccoc1NC,2.23534,1.36426,0.91168,1.4034,84.12,-0.1754,0.0398,0.2152,1337.8211,0.170931,-403.175412,-403.165819,-403.164875,-403.210905,34.692,-1943.122406585,-1954.8781601911,-1966.140064214,-1809.1460975401
gdb_88412,CC1CC1N(C=O)C=O,2.58255,1.22802,0.96693,5.9432,74.02,-0.2485,-0.0342,0.2143,1249.1157,0.145809,-439.108581,-439.099267,-439.098323,-439.143156,33.175,-1764.8521197571,-1775.0052153771,-1785.08112739,-1643.41469555
gdb_37880,C1C2C3OC4C3C2OC14,2.99285,2.21261,2.15461,0.966,67.91,-0.2333,0.0644,0.2976,763.6086,0.140613,-421.79574,-421.790565,-421.789621,-421.82496,23.581,-1717.4883679461,-1729.3507980821,-1738.83371409,-1599.684220849
gdb_37145,C1C2C1C13CC4C1C2C34,3.86718,1.82771,1.59706,0.2427,82.24,-0.2462,0.0917,0.3379,890.082,0.162395,-348.645418,-348.639551,-348.638607,-348.675108,26.583,-1896.16904566,-1909.3756000741,-1920.044508092,-1765.8009133651
gdb_91939,CC1CC2OC2C1(C)C,2.06703,1.70227,1.29763,1.7971,83.94,-0.2524,0.0762,0.3286,1133.5963,0.205309,-388.293793,-388.284602,-388.283658,-388.327078,36.515,-2165.669100944,-2180.3433989091,-2193.384290947,-2010.558916288
gdb_54555,CC(=O)C12NC3C1OC23,3.0307,1.61085,1.21347,1.9574,69.16,-0.2388,-0.0309,0.2079,1007.3711,0.122533,-437.779575,-437.771821,-437.770877,-437.812284,29.1,-1558.7405136171,-1568.0954177891,-1576.985337792,-1449.503119388
gdb_95748,CC1(C)CC(O)CCO1,2.43042,1.29928,1.07611,1.6466,81.7,-0.2466,0.077,0.3236,1254.4302,0.205282,-425.445173,-425.435626,-425.434682,-425.478577,37.714,-2123.9855606011,-2138.4358378531,-2151.4767298911,-1968.694025844
gdb_78177,CC1OC(=N)C2C(O)C12,2.33605,1.71305,1.3434,3.0907,73.18,-0.2526,0.015,0.2676,1024.7259,0.14839,-439.090786,-439.082707,-439.081762,-439.123109,31.578,-1753.685597102,-1764.613666337,-1774.688950841,-1630.835022627
gdb_116313,CCC1CCCC2CC12,2.75804,1.20032,0.93149,0.1519,91.98,-0.2578,0.0804,0.3382,1381.545,0.231557,-352.369416,-352.360357,-352.359413,-352.403059,35.981,-2349.4564469,-2365.9913090501,-2380.218193098,-2181.455972366
gdb_75225,CC1=NCC2(CN12)C#N,3.79447,1.21927,1.09605,3.8162,75.25,-0.2641,-0.0155,0.2485,1122.1537,0.125048,-396.934138,-396.926259,-396.925314,-396.966488,29.533,-1631.5309301081,-1640.8073956551,-1649.696688149,-1521.9640936541
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_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_57160,CC(=N)N(C)C(=O)C#C,3.11135,1.21763,0.88463,1.2615,81.13,-0.2538,-0.0482,0.2057,1270.1407,0.13395,-418.002919,-417.993239,-417.992294,-418.038187,34.727,-1686.619945218,-1695.6548198001,-1705.137108299,-1572.250782387
gdb_107649,COC12CC1OCC=C2,3.25341,1.35399,1.11226,1.5685,77.54,-0.2358,0.0073,0.2431,1140.9707,0.158693,-422.992818,-422.984379,-422.983435,-423.025797,32.096,-1840.8139667341,-1852.4053129821,-1863.074221,-1711.9976641961
gdb_8316,COCC1CC(C)C1,5.9648,0.86989,0.83079,0.8561,80.04,-0.2496,0.0904,0.34,1480.5712,0.199337,-350.190118,-350.180764,-350.17982,-350.224608,33.849,-2004.460156317,-2018.142990062,-2030.591513604,-1859.233238411
gdb_20396,C1COc2c1onn2,4.95031,2.15903,1.5337,4.9059,56.41,-0.2296,-0.0455,0.1841,747.7041,0.085006,-414.612893,-414.606887,-414.605943,-414.643519,21.817,-1209.732557997,-1216.628881907,-1223.1474453991,-1128.0635166651
gdb_4377,c1c(cncc1O)O,3.89359,1.85322,1.2556,4.5157,63.76,-0.2218,-0.017,0.2049,880.9753,0.097148,-398.654682,-398.648168,-398.647224,-398.68506,25.382,-1384.559702942,-1392.0264325331,-1399.13799203,-1296.3576654111
gdb_10300,CCC(C#C)C(C)C,2.40266,1.58732,1.02234,0.5918,84.23,-0.2582,0.0556,0.3138,1227.0783,0.197438,-313.050924,-313.04067,-313.039725,-313.0857,37.81,-2053.790521334,-2066.909224488,-2079.357120521,-1908.999094674
gdb_77100,CN1C(CC11CC1)C#N,2.83081,1.30682,1.17182,3.2351,80.1,-0.2219,0.0194,0.2413,1138.9261,0.158731,-382.041806,-382.032965,-382.032021,-382.075355,33.213,-1847.35512055,-1858.6942081801,-1869.363116198,-1718.792331648
gdb_97151,CN=C1OCC2NC12C,2.63861,1.52863,1.09656,3.1204,79.2,-0.2353,0.0254,0.2607,1153.8791,0.159545,-419.201212,-419.192392,-419.191448,-419.234766,32.613,-1810.707967441,-1822.059605251,-1832.728513269,-1681.892292412
gdb_64292,CC1(O)CCC2COC12,2.54789,1.64136,1.32504,1.7673,77.0,-0.2447,0.0689,0.3135,1059.4909,0.183,-424.228222,-424.219686,-424.218742,-424.260786,33.739,-1988.1894754561,-2001.4970588191,-2013.351958847,-1845.741794911
gdb_62958,CC1(C)N2CC2C11OC1,2.13858,1.83302,1.4477,0.8575,78.46,-0.2418,0.0777,0.3195,1029.9168,0.169328,-403.085526,-403.076833,-403.075889,-403.1182,33.97,-1886.7181326111,-1899.0386443171,-1910.30054834,-1750.972875695
gdb_92841,CC1CC=C2COC2C1,3.46957,1.24145,0.97275,1.7896,85.08,-0.2335,0.0184,0.252,1253.073,0.184218,-387.083233,-387.075156,-387.074212,-387.115543,32.13,-2033.8834258181,-2047.4796633211,-2059.334563349,-1891.5323816591
gdb_98994,CNC(=O)NC(=N)OC,5.06945,0.75528,0.67298,4.8078,73.3,-0.2412,0.0282,0.2693,1674.3356,0.146249,-472.439819,-472.429242,-472.428298,-472.477015,35.738,-1675.155983297,-1684.515280032,-1694.591192045,-1554.747046341
gdb_43845,C1CC12CC(=O)C(=O)C2,3.02448,1.31501,1.03308,4.5181,72.92,-0.2302,-0.0877,0.1426,1152.5458,0.135137,-421.850605,-421.84265,-421.841706,-421.883489,30.435,-1751.916649231,-1762.0346043471,-1771.517520355,-1636.41169511
gdb_60546,CC1(CC1)C(O)C1CC1,2.55553,1.15267,1.02514,1.4985,85.37,-0.2589,0.0842,0.3431,1325.3429,0.204522,-388.26486,-388.254956,-388.254012,-388.299588,38.013,-2147.513383047,-2161.7402670951,-2174.781159133,-1993.3086938781
gdb_8811,CN=C(C(=O)CO)N,3.99997,1.27328,0.97818,3.9781,65.58,-0.2487,-0.0632,0.1855,1154.8002,0.128286,-417.077133,-417.067883,-417.066939,-417.111158,32.39,-1500.362096329,-1508.776992019,-1517.667539531,-1394.084034544
gdb_25095,N=C1C=COC(=O)N=C1,3.15313,1.50526,1.13738,2.7266,70.9,-0.2603,-0.0944,0.1659,1012.4689,0.090301,-452.767722,-452.760608,-452.759664,-452.799796,26.229,-1403.04109801,-1410.131322201,-1417.242254189,-1313.153571305
gdb_8116,CN1CC2(O)C(O)C12,3.12334,1.96716,1.50998,1.8375,64.81,-0.1971,0.0624,0.2595,880.8602,0.140739,-400.931166,-400.923043,-400.922099,-400.963,30.802,-1557.3706614701,-1567.381940056,-1576.865483573,-1443.340353499
gdb_33603,C#CC12C3C1C1CC3C21,5.03583,1.27697,1.2641,0.9471,84.47,-0.2219,0.0391,0.2609,1031.569,0.136857,-347.450259,-347.443553,-347.442608,-347.481069,28.181,-1774.0476366431,-1784.9506055181,-1794.432894017,-1657.7532762001
gdb_118328,CCNC(C=O)C(C)=O,1.91576,1.14646,0.82634,2.2601,77.78,-0.2306,-0.0443,0.1863,1464.6118,0.167058,-440.306505,-440.295791,-440.294847,-440.34349,36.993,-1888.7085911591,-1899.760279667,-1911.02218369,-1755.41250187
gdb_102036,CCN(C=O)C(=O)OC,2.14756,1.40146,0.91312,1.6273,71.28,-0.2642,-0.0166,0.2476,1296.2932,0.145622,-476.282744,-476.272645,-476.271701,-476.318691,34.3,-1737.465116961,-1747.124990507,-1757.20090252,-1616.63261143
gdb_90073,OC1CC23CC(C2)C13O,2.59281,1.73502,1.48822,0.7866,76.73,-0.2097,0.0617,0.2713,972.7138,0.158587,-422.895878,-422.887908,-422.886964,-422.927594,32.576,-1779.9832442741,-1791.8688922431,-1802.537800261,-1650.3743978691
gdb_13913,[NH3+]C1C(O)C1C([O-])=O,3.14629,1.70475,1.56716,5.4403,57.74,-0.2493,0.0202,0.2694,868.1578,0.119039,-436.946682,-436.938829,-436.937885,-436.978982,28.829,-1430.7738582651,-1439.176831284,-1447.474382791,-1330.150907588
gdb_117100,CCNC(=O)C(C)C#C,2.37559,1.06639,0.7888,2.978,83.07,-0.2416,0.0306,0.2722,1501.5691,0.16832,-403.158848,-403.148084,-403.14714,-403.196357,38.113,-1932.728347509,-1943.749288076,-1955.011192099,-1800.017096608
gdb_15107,N#CCC#CC1CN1,5.70034,0.83054,0.76505,2.4959,71.66,-0.2493,0.0093,0.2586,1418.1385,0.10723,-341.535706,-341.527574,-341.52663,-341.57031,27.662,-1434.306106426,-1441.6467067081,-1449.35126221,-1342.274381468
gdb_2448,N=C1CC2CC2O1,5.97452,2.52766,2.07483,2.9826,57.78,-0.2483,0.0256,0.274,637.9989,0.115352,-324.581067,-324.575415,-324.574471,-324.610507,21.967,-1378.546911704,-1387.443106797,-1395.148289808,-1285.768451036
gdb_16524,OC12CCC3CC1C23,3.46426,2.34406,1.79896,1.1689,70.01,-0.2435,0.0774,0.321,788.7911,0.155948,-347.781701,-347.775188,-347.774244,-347.811789,27.173,-1748.860052892,-1760.7714287301,-1770.847968252,-1627.612763912
gdb_66309,CC1(CC1)CCNC=O,3.83192,0.71563,0.65576,3.5714,84.31,-0.2488,0.0344,0.2832,1754.1634,0.193362,-404.368813,-404.35856,-404.357616,-404.405683,37.073,-2064.14065478,-2077.2593579341,-2089.707253967,-1917.657463856
gdb_105670,CCC1(CCC1O)C=O,1.80808,1.45147,1.20782,1.6976,78.66,-0.2449,-0.025,0.2199,1209.0577,0.1804,-424.226736,-424.216755,-424.215811,-424.261874,36.519,-1987.2569970821,-1999.6578299401,-2011.512729968,-1846.424524703
gdb_26483,CC1(CO1)C1=CC=CN1,3.60769,1.2727,1.0343,0.9557,79.2,-0.1995,0.0352,0.2347,1167.6376,0.148422,-401.971065,-401.962922,-401.961977,-402.003923,31.366,-1815.2354448761,-1826.123981044,-1836.199265548,-1692.976611388
gdb_44975,N=C1CC2CC2(O1)C#C,3.38187,1.31243,1.0931,2.8046,77.59,-0.2453,0.0182,0.2634,1109.0611,0.123913,-400.718917,-400.711154,-400.71021,-400.751229,30.322,-1657.352925458,-1666.7028095581,-1675.592729561,-1548.1224338281
gdb_44410,O=C1OC2C3NC12C=C3,3.81428,1.54706,1.51419,3.9801,66.25,-0.2451,-0.0435,0.2016,881.2416,0.101452,-436.5544,-436.548101,-436.547157,-436.584919,25.659,-1417.783794456,-1426.274618735,-1433.978546728,-1320.543117289
gdb_109843,CN1C(CO)C1CC=O,3.16932,0.85778,0.82149,3.2021,76.52,-0.2284,-0.0266,0.2018,1470.9392,0.168043,-440.244861,-440.234503,-440.233559,-440.281321,36.171,-1850.0264263631,-1861.301508075,-1872.563412098,-1716.400894849
gdb_90787,CC1OC2C3C1OC23C,4.06319,1.36289,1.2566,1.9909,74.63,-0.2121,0.0785,0.2906,1072.1804,0.158793,-422.991049,-422.983147,-422.982203,-423.02303,31.227,-1839.703903313,-1851.6322218941,-1862.301129912,-1710.261346793
gdb_90303,CN1CC2=CC3NC3C12,3.51916,1.46011,1.1803,1.5968,82.95,-0.2118,0.0053,0.2171,1083.3736,0.161002,-381.993154,-381.985722,-381.984778,-382.024762,29.858,-1816.825552682,-1829.0488004931,-1839.717708511,-1687.0447688111
gdb_106860,COC12CC1(OC2)C#N,2.19468,1.62377,1.13001,4.6597,71.6,-0.2417,-0.0072,0.2345,1094.1662,0.122834,-437.83185,-437.8234,-437.822455,-437.865367,30.764,-1591.543546592,-1600.4617045001,-1609.350996994,-1482.8131796351
gdb_57136,CC(C#CC#N)N1CC1,3.6612,0.75931,0.64857,5.5216,87.95,-0.2583,-0.0418,0.2164,1666.1211,0.134933,-380.825185,-380.815974,-380.815029,-380.859904,32.895,-1711.766113375,-1721.095917187,-1730.578205686,-1597.308471775
gdb_130593,c1cnn2c1C=CC2=O,3.43325,1.85016,1.20226,4.6753,73.83,-0.2464,-0.0981,0.1482,928.0567,0.092503,-415.65509,-415.648939,-415.647995,-415.685709,23.879,-1469.039357085,-1476.7344999521,-1483.84543194,-1378.4948284571
gdb_73729,OC12CCOC3CC1C23,2.65489,1.84855,1.37998,1.9683,73.83,-0.2431,0.0731,0.3162,974.3121,0.161432,-422.991886,-422.984683,-422.983739,-423.022981,30.076,-1840.2291283461,-1852.596075718,-1863.264983736,-1710.230598852
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_76562,CC1C(C)C11COC=N1,2.77962,1.245,1.18544,1.551,80.48,-0.2234,0.0248,0.2482,1176.9633,0.171106,-403.155792,-403.146875,-403.145931,-403.189395,33.228,-1930.8106800051,-1942.9906296951,-1954.252533718,-1795.6483789501
gdb_7065,OC(CC#C)CC#N,6.73559,0.91899,0.85679,4.6762,67.89,-0.2742,0.0135,0.2877,1274.2599,0.116147,-362.638458,-362.629471,-362.628527,-362.672509,31.429,-1510.7122297751,-1518.4048626061,-1526.702414113,-1411.7000947011
gdb_85639,CC1CC(=O)C(N1)C#N,2.3933,1.38132,1.00682,5.47,72.92,-0.2474,-0.0465,0.201,1193.5173,0.136066,-418.038356,-418.029755,-418.02881,-418.072212,31.575,-1708.8569816511,-1718.5689384441,-1728.0512269431,-1593.601776112
gdb_124616,CC(C)n1c(cnn1)O,2.55522,1.39879,1.12687,4.3854,73.9,-0.2304,0.0161,0.2465,1151.339,0.147417,-435.270385,-435.261338,-435.260394,-435.304691,33.01,-1705.510476154,-1715.830489168,-1725.906401181,-1583.54406186
gdb_6288,CN(C)CC(N)C#N,3.91841,1.05099,1.01728,4.798,73.23,-0.2355,0.0251,0.2606,1239.8067,0.16503,-361.231643,-361.222108,-361.221163,-361.265985,33.911,-1721.380806273,-1732.283147639,-1742.952055657,-1595.449162608
gdb_66016,OC1(COC1=O)C1CO1,2.65921,1.3675,1.28947,3.7139,60.87,-0.2752,-0.0159,0.2593,1034.858,0.110857,-494.883883,-494.875485,-494.874541,-494.917428,29.843,-1499.7898081211,-1507.851416244,-1516.148340242,-1397.5585518771
gdb_124546,CC(C)c1c(n[nH]n1)O,2.6011,1.28295,1.05682,0.8796,73.77,-0.2302,0.0012,0.2314,1207.449,0.148271,-435.282647,-435.273553,-435.272609,-435.31752,33.218,-1713.204991512,-1723.495511603,-1733.571423616,-1591.5943748211
gdb_49,CC(=NO)C,8.63483,4.11977,2.88825,0.6875,45.37,-0.2392,0.0192,0.2584,452.5112,0.100501,-248.375248,-248.368823,-248.367879,-248.405354,21.616,-1057.089738729,-1063.722508859,-1070.242954878,-982.983435865
gdb_86129,CC1NC(C)C(=O)C1=O,2.38547,1.52784,0.9899,4.4923,73.24,-0.2317,-0.0913,0.1404,1197.6147,0.146032,-439.115524,-439.106365,-439.105421,-439.149568,33.408,-1769.208914744,-1779.459274259,-1789.535186272,-1647.438283258
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_3708,Cc1nc(on1)N,7.566,2.16842,1.70487,2.6757,52.25,-0.241,0.0111,0.2521,696.961,0.091162,-356.714706,-356.708346,-356.707402,-356.744664,23.105,-1165.198244267,-1171.871802482,-1178.390993483,-1085.499581195
gdb_85713,CC1OC(C#C)C1C#N,1.96482,1.6897,1.15638,2.514,74.31,-0.2747,0.0014,0.2762,1099.556,0.122272,-400.70785,-400.69888,-400.697936,-400.742526,32.211,-1650.4082833551,-1659.000764092,-1667.890684095,-1542.661223001
gdb_22555,CC(=NO)C1(CC1)C=O,2.27438,1.33358,1.01147,2.7507,76.85,-0.2419,-0.0207,0.2211,1220.2837,0.144482,-439.047587,-439.0379,-439.036956,-439.082705,34.91,-1726.5778358111,-1736.496870574,-1746.572782587,-1605.481148991
gdb_83436,OC1C2COC12C1CN1,3.18203,1.2943,1.15651,2.4187,71.86,-0.235,0.0458,0.2808,1112.9291,0.148116,-439.00115,-438.993094,-438.99215,-439.033933,30.869,-1697.4382003781,-1708.38070232,-1718.456614333,-1574.876280043
gdb_1823,N=C1CC(=O)CO1,6.47269,2.16529,1.65601,1.3644,51.9,-0.264,-0.0446,0.2194,691.9104,0.090172,-360.54737,-360.541252,-360.540308,-360.578038,21.79,-1221.068508082,-1227.894550984,-1234.413741985,-1142.175566566
gdb_123921,c1c2c(no1)NCCN2,3.54896,1.5845,1.13242,4.3913,70.99,-0.2071,0.0089,0.2161,1020.1421,0.128612,-434.053068,-434.046269,-434.045324,-434.084165,27.243,-1569.484722715,-1579.438270473,-1588.327562967,-1458.875593812
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_11468,CCC1CCC(C)O1,3.5811,1.36031,1.06384,1.182,78.66,-0.2459,0.0849,0.3308,1200.6026,0.200625,-350.231253,-350.222254,-350.22131,-350.265407,33.187,-2030.272739032,-2044.1783384721,-2056.626862014,-1884.834978102
gdb_111078,COC1C2CC(=O)C1N2,2.40093,1.60742,1.28049,3.7417,71.84,-0.2277,-0.0104,0.2173,1054.9103,0.148338,-439.059011,-439.051058,-439.050114,-439.091859,30.149,-1733.7464986271,-1744.7536339961,-1754.829546009,-1611.2253663771
gdb_106446,OCC12CN(C1)C2C#C,2.70169,1.29773,1.03629,2.9438,79.04,-0.2294,0.0242,0.2536,1184.3436,0.146667,-401.82179,-401.813153,-401.812209,-401.855247,32.768,-1721.564038901,-1732.1425856231,-1742.218497636,-1599.681083304
gdb_50975,O=CCC(NC=O)C#N,1.82509,1.29788,0.83743,1.3884,68.05,-0.272,-0.0459,0.2261,1314.6205,0.110301,-453.982606,-453.973,-453.972055,-454.01938,31.814,-1537.540122052,-1544.8436993031,-1553.1399957921,-1437.230925875
gdb_982,c1[nH]c(c(n1)N)O,3.85467,3.4526,1.83893,1.4602,51.67,-0.1938,0.0447,0.2385,636.6865,0.092694,-356.722498,-356.716277,-356.715333,-356.752206,23.334,-1170.087794395,-1176.848576361,-1183.367767362,-1090.232254073
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_110084,OCC1C(C#C)N1C=O,1.82425,1.75945,1.37298,3.9264,72.7,-0.2517,0.0038,0.2556,1033.7149,0.12201,-437.831428,-437.822459,-437.821515,-437.865143,32.551,-1591.2787377941,-1599.871218531,-1608.761138534,-1482.6726176191
gdb_76697,CC1C(C)N1CCC#C,3.07527,0.80003,0.74865,1.6048,89.27,-0.2186,0.0564,0.275,1635.331,0.191358,-367.152097,-367.141434,-367.140489,-367.188345,38.8,-2064.825267099,-2077.6873190721,-2090.134587596,-1918.2077892491
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_18100,C1CC2C=CCC2=C1,4.27359,1.99309,1.45569,0.1725,78.68,-0.2241,0.0242,0.2483,876.9953,0.156876,-310.689767,-310.683392,-310.682448,-310.720001,26.066,-1827.846493249,-1839.8450928381,-1849.92163236,-1706.9468442551
gdb_12697,OC1CCC(O)C1=O,3.12361,1.97762,1.35112,1.6996,60.2,-0.2587,-0.0424,0.2163,895.9391,0.130317,-420.899178,-420.891438,-420.890494,-420.931594,28.808,-1549.5688420731,-1558.931903862,-1567.822451374,-1442.6413084731
gdb_85287,CC1OC(=N)C2NC12C,2.50967,1.602,1.18685,3.9711,77.67,-0.2435,0.0206,0.2641,1102.8359,0.159793,-419.212639,-419.204144,-419.2032,-419.245373,32.747,-1817.8785127841,-1829.434091019,-1840.102999037,-1688.548280375
gdb_130510,c1c-2ncnc2non1,4.13725,1.7772,1.24318,2.1402,66.91,-0.2979,-0.128,0.1699,871.4511,0.068228,-447.668446,-447.662852,-447.661908,-447.698445,21.644,-1180.212024601,-1186.478329475,-1192.403269453,-1102.033188327
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_86890,CC1OC(OC1C)C#N,2.94962,1.2673,1.02972,4.2514,71.97,-0.2866,0.0158,0.3023,1193.2836,0.146864,-439.102525,-439.093591,-439.092647,-439.136592,32.58,-1761.0519252531,-1771.4434742931,-1781.519386306,-1639.295726474
gdb_14525,CC1(CN1)C1CCO1,4.05805,1.4486,1.40941,1.4932,71.15,-0.2407,0.0761,0.3168,986.7967,0.1658,-365.017609,-365.009502,-365.008558,-365.05059,30.022,-1747.947654806,-1759.746706533,-1770.41624206,-1621.522161558
gdb_6797,CC(O)CCCCO,6.29173,0.62407,0.591,0.054,75.61,-0.2612,0.0727,0.334,1896.3366,0.197986,-387.341625,-387.331063,-387.330119,-387.377718,37.261,-1962.8563096171,-1975.780484981,-1988.229008523,-1818.379264966
gdb_124921,Cc1c(c(no1)O)C#N,2.02976,1.90949,0.98996,2.7857,67.63,-0.2738,-0.0434,0.2304,1096.5167,0.089075,-452.767429,-452.759404,-452.75846,-452.800452,28.566,-1402.8572378731,-1409.3758013651,-1416.4867333531,-1313.565217209
gdb_36522,C#CCC1COCOC1,3.88617,0.96273,0.81337,1.6298,76.84,-0.2607,0.0479,0.3086,1387.3694,0.159671,-422.992247,-422.983707,-422.982763,-423.025713,32.374,-1840.4556590951,-1851.983626934,-1862.652534952,-1711.9449534401
gdb_117513,CC[NH2+]C(C#C)C([O-])=O,2.14651,1.1306,0.77938,5.2098,75.02,-0.2541,0.012,0.2661,1454.4402,0.145702,-439.077001,-439.067101,-439.066157,-439.112706,35.176,-1745.0353855371,-1754.8207608831,-1764.896672896,-1624.3070465001
gdb_70430,CC12OC1CC21CCO1,2.81435,1.52896,1.30388,0.7447,74.83,-0.2348,0.0755,0.3102,1052.9487,0.158008,-422.976361,-422.967995,-422.967051,-423.009426,31.743,-1830.4870511211,-1842.124205526,-1852.793113544,-1701.724714357
gdb_102934,CCC(COC=O)C#C,2.8017,0.82846,0.67141,3.4609,79.51,-0.2758,0.0032,0.2791,1644.3156,0.155908,-423.018471,-423.00803,-423.007086,-423.055292,36.227,-1856.911455111,-1867.2465283411,-1877.9154363591,-1730.506042151
gdb_18051,C1CC2OCCCC12,3.3827,2.10583,1.56304,1.2694,74.38,-0.2375,0.0847,0.3222,884.5409,0.180265,-349.005318,-348.998483,-348.997539,-349.036025,27.823,-1888.839113031,-1902.3255364591,-1913.588067991,-1754.60929035
gdb_82888,CC1C2CC3CC2C13O,2.44572,1.89787,1.43531,1.2903,81.32,-0.2456,0.0753,0.3208,1007.0605,0.184114,-387.061448,-387.053614,-387.05267,-387.093155,32.286,-2020.213142253,-2033.9618644431,-2045.816764471,-1877.4837101671
gdb_33272,C#CC#CC(C#C)C#C,2.70884,0.84867,0.66955,0.3154,91.17,-0.253,-0.025,0.2279,1586.8488,0.084518,-345.011408,-345.001944,-345.001,-345.046084,34.123,-1499.3499243121,-1504.9680123891,-1512.078944377,-1412.2234372071
gdb_51840,O=CCC1CCOC1=O,3.41655,1.03117,0.83127,4.7801,68.72,-0.2489,-0.0245,0.2244,1330.0308,0.135721,-459.018934,-459.010406,-459.009462,-459.053389,30.093,-1720.8687589291,-1730.626523879,-1740.109439887,-1606.093597775
gdb_121863,CC(=O)C(O)CCCO,3.65159,0.64491,0.57657,3.6601,76.49,-0.265,-0.0268,0.2382,1910.1777,0.17897,-461.379659,-461.368548,-461.367604,-461.417116,38.624,-1946.5417031261,-1958.232823305,-1970.087723333,-1806.908400446
gdb_116838,COCC#CC(=O)C#C,3.81733,0.617,0.53472,3.6724,83.1,-0.2719,-0.0805,0.1914,1976.2988,0.108428,-420.549783,-420.539753,-420.538809,-420.586556,33.421,-1563.4907567471,-1570.5295252001,-1578.826449198,-1463.7971468991
gdb_35523,N#CC1NC2CCC1C2,3.04744,1.44472,1.34673,4.8789,77.84,-0.2438,0.0303,0.2741,1028.5642,0.16387,-382.094353,-382.087156,-382.086212,-382.125989,29.106,-1880.328835973,-1892.699548399,-1903.368456417,-1750.565622354
gdb_128095,Cc1c([nH]nc1O)NC,3.12855,1.22654,0.89487,3.3414,76.34,-0.1875,0.0538,0.2413,1283.3498,0.147635,-435.286605,-435.276683,-435.275739,-435.322085,34.916,-1715.6886721341,-1725.459614773,-1735.535526786,-1594.458953406
gdb_50542,O=CC1CCC1CC#N,2.60445,1.14803,0.85534,4.9371,76.66,-0.2636,-0.0377,0.2259,1318.6266,0.146882,-401.962958,-401.953969,-401.953024,-401.997645,31.945,-1810.1482294131,-1820.5058929671,-1830.581177471,-1689.037109886
gdb_126399,CCc1c(nn(n1)C)O,2.88775,1.24012,0.92912,1.1418,76.6,-0.2203,0.0068,0.2271,1288.8201,0.147861,-435.284526,-435.27513,-435.274186,-435.320154,32.972,-1714.384080923,-1724.485093296,-1734.561005309,-1593.247233527
gdb_112627,COC1CC(O)(CO)C1,2.73785,1.08204,0.92546,2.4689,75.24,-0.2461,0.056,0.3021,1348.6994,0.180607,-461.336438,-461.326642,-461.325698,-461.370957,36.856,-1919.4201366371,-1931.9364311511,-1943.791331179,-1777.943212515
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_106566,OCC12NC(C1O)C2O,2.00378,1.56389,1.16102,2.158,68.01,-0.2482,0.0551,0.3033,1118.6381,0.147233,-476.137917,-476.129137,-476.128193,-476.171472,33.32,-1646.5848710181,-1657.072428935,-1667.148340948,-1524.251363959
gdb_100799,CC(CC#N)C(O)CO,4.0273,0.72342,0.69864,2.6238,75.67,-0.271,0.0289,0.2999,1630.4008,0.169171,-440.297458,-440.287005,-440.286061,-440.333388,37.501,-1883.0315172361,-1894.2469855931,-1905.5088896161,-1749.0734059521
gdb_110376,COC1C2C1C1CCC21,3.69857,1.10368,1.05956,1.0557,82.07,-0.2297,0.0827,0.3124,1252.1482,0.18288,-387.017877,-387.009692,-387.008748,-387.050601,32.209,-1992.871947614,-2006.4004141451,-2018.255314173,-1850.780692181
gdb_1635,CC(=N)N(C)C=O,4.48245,2.11164,1.46153,3.2383,61.51,-0.2535,-0.0175,0.2361,809.9073,0.125008,-341.871347,-341.863669,-341.862724,-341.903098,27.068,-1411.753432966,-1420.26622006,-1428.563771567,-1313.431557792
gdb_80416,OC1C2CC(O)(C2)C1=O,2.51608,1.79172,1.30951,1.3825,67.95,-0.245,-0.0272,0.2178,980.5941,0.13625,-458.965414,-458.957625,-458.956681,-458.997359,30.778,-1687.2844772491,-1697.50597135,-1706.988887358,-1570.934268505
gdb_13133,CC1COC1CCO,3.87337,1.11644,0.94589,1.0289,71.34,-0.2427,0.0812,0.3239,1266.5188,0.176091,-386.118038,-386.108786,-386.107841,-386.152897,32.607,-1822.8960747481,-1834.865181414,-1846.127085437,-1691.015645763
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_79197,CC1C2C3CC(C3)C12C,2.26051,1.86448,1.35445,0.0773,89.06,-0.2379,0.0885,0.3264,1083.788,0.207973,-351.115938,-351.107781,-351.106837,-351.148005,33.677,-2190.7393405121,-2206.0631102921,-2219.10400233,-2035.1208735661
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_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_131502,OC1CC1N1N=NN=N1,4.04097,1.27239,1.10983,4.43,64.73,-0.2733,-0.0552,0.2182,1052.1229,0.101339,-466.103909,-466.096754,-466.09581,-466.136127,26.442,-1304.179565096,-1312.131359144,-1319.835287137,-1207.0286217161
gdb_75065,NC1=NCC(=O)C11CN1,2.32796,1.93064,1.15091,4.404,71.67,-0.2306,-0.0339,0.1967,1027.6968,0.125626,-434.07141,-434.063493,-434.062549,-434.103834,30.209,-1580.994492793,-1590.246485489,-1599.136405492,-1471.218068333
gdb_5299,c1ccn(c1)C(=O)N,5.06421,1.68832,1.27576,3.1167,65.31,-0.2205,-0.0104,0.21,892.5699,0.109605,-378.794537,-378.787736,-378.786792,-378.825627,25.952,-1460.049035642,-1468.224222894,-1475.928778396,-1365.556220386
gdb_121375,OCCC1OCCC1O,3.24967,0.92555,0.79717,2.5662,75.32,-0.241,0.0638,0.3048,1479.4502,0.182024,-461.35747,-461.34763,-461.346686,-461.392893,35.532,-1932.6179059251,-1945.106590043,-1956.961490071,-1791.708249939
gdb_125754,Cc1nc(on1)CC#N,5.12941,0.91445,0.8602,3.9572,68.02,-0.2992,-0.0399,0.2593,1321.9384,0.100886,-432.891503,-432.883319,-432.882375,-432.925731,28.254,-1468.443851044,-1475.751193349,-1483.455121342,-1373.170414592
gdb_21179,CNc1cn(nn1)C,5.47135,1.36731,1.11526,4.0323,69.16,-0.1981,0.0099,0.208,1059.0744,0.131657,-376.095628,-376.087578,-376.086634,-376.128364,28.364,-1487.768618208,-1496.936524698,-1505.82707221,-1380.577530828
gdb_49392,O=CC1C2C3C1C2C3=O,6.74489,0.94812,0.91985,0.4739,70.97,-0.2553,-0.0447,0.2106,1212.3153,0.111985,-420.57099,-420.563843,-420.562899,-420.603121,26.816,-1576.7983401101,-1585.6462170101,-1593.943141008,-1474.1918334841
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_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_17628,CC(O)C(C)N1CC1,2.74749,1.67079,1.2934,2.5933,75.01,-0.2443,0.081,0.3253,1052.228,0.187459,-366.23567,-366.226519,-366.225575,-366.268983,34.513,-1884.4402749411,-1897.36131276,-1909.216840297,-1744.852152909
gdb_21276,Cn1c(ncn1)OC,3.57732,2.0101,1.30821,2.6729,63.23,-0.232,0.0276,0.2596,906.3608,0.120259,-396.002169,-395.994299,-395.993355,-396.035147,26.658,-1441.393193072,-1449.785498438,-1458.083049945,-1341.091527003
gdb_81808,OC1C2CC2(O)C11CC1,2.09174,1.7833,1.29294,2.1079,75.76,-0.2415,0.0693,0.3108,1058.0983,0.158113,-422.971743,-422.963163,-422.962218,-423.00439,33.9,-1827.5892145591,-1839.092082038,-1849.760362547,-1698.564579033
gdb_77099,CC1C(OC11CC1)C#N,2.83997,1.22678,0.99401,4.4898,77.11,-0.2532,0.0018,0.255,1226.2596,0.146378,-401.928603,-401.919849,-401.918904,-401.962564,32.501,-1788.5901577181,-1799.095285887,-1809.170570391,-1667.023466657
gdb_86423,CC1CC(O)C2COC12,2.44706,1.57282,1.14237,0.5177,77.11,-0.2486,0.0638,0.3124,1135.8628,0.183635,-424.223158,-424.214642,-424.213698,-424.256015,33.177,-1985.0117698801,-1998.3319034231,-2010.1868034511,-1842.747949472
gdb_35024,N#CC1C2OCC12C#N,2.89359,1.3404,1.09744,2.3941,68.75,-0.2904,-0.0261,0.2643,1063.7361,0.089514,-415.580303,-415.5728,-415.571856,-415.612654,27.179,-1422.1098415021,-1428.956592201,-1436.067524189,-1332.652158462
gdb_56643,CC1(CC1O)C(O)C#N,2.35389,1.33468,0.99168,3.231,71.95,-0.2703,0.0111,0.2814,1208.1261,0.145116,-439.072856,-439.062998,-439.062054,-439.107402,36.044,-1742.4343607321,-1752.246091456,-1762.322003469,-1620.978738764
gdb_31144,Cc1c(c(co1)N)NC,2.01953,1.71202,0.98884,2.1399,79.69,-0.1872,0.0351,0.2223,1219.0696,0.159332,-419.221383,-419.211746,-419.210802,-419.255582,35.424,-1823.36545148,-1834.204414437,-1844.873322455,-1694.954519756
gdb_42205,C#CC(=O)C1=CCOC1,3.34356,1.16427,0.87299,1.4549,77.52,-0.2468,-0.0842,0.1626,1247.3595,0.110926,-420.601692,-420.593205,-420.59226,-420.635845,29.894,-1596.0641214281,-1604.071136268,-1612.367432757,-1494.7264380001
gdb_65839,CC1(COC(=N)O1)C#C,2.68595,1.35549,1.23571,4.2292,72.14,-0.2556,0.016,0.2716,1086.3658,0.122872,-437.872173,-437.863688,-437.862743,-437.90536,31.705,-1616.846591999,-1625.742787092,-1634.6320795861,-1507.909147072
gdb_46955,O=C1OCC2CC3C2N13,2.79236,2.02889,1.51834,5.5115,67.61,-0.2627,0.0195,0.2823,879.3043,0.126809,-437.879087,-437.872539,-437.871595,-437.910163,25.892,-1621.1851892251,-1631.2968692511,-1640.186789254,-1510.9230727991
gdb_4038,CC(=NO)C1(C)CN1,3.37028,1.48808,1.2536,1.2266,71.48,-0.2363,0.0028,0.2392,1030.5544,0.151866,-381.059702,-381.050648,-381.049703,-381.093421,33.05,-1625.757219799,-1636.07284025,-1646.148752263,-1506.17220216
gdb_42653,O=C1C2N3CC1C23C#C,3.1877,1.44569,1.22916,2.1806,74.65,-0.245,-0.0212,0.2238,1006.3805,0.100348,-399.458262,-399.451169,-399.450225,-399.489846,27.654,-1494.132186977,-1502.1253966191,-1509.829324612,-1397.815830567
gdb_76960,CC1C(C=O)N1C(C)=O,2.07948,1.65839,1.25422,3.9454,74.78,-0.2475,-0.0511,0.1964,1086.5504,0.144457,-439.101674,-439.09202,-439.091075,-439.136243,34.152,-1760.517915094,-1770.457657654,-1780.532942158,-1639.076725833
gdb_31189,CCc1c(cc[nH]1)C#C,1.92393,1.66817,0.94913,2.7917,88.85,-0.1973,0.0186,0.2159,1247.2905,0.147622,-364.831695,-364.822676,-364.821732,-364.865914,33.823,-1864.4553683091,-1874.7948341021,-1884.870746115,-1743.3065982421
gdb_11435,OCC1CC(=O)CO1,4.45349,1.36121,1.22722,0.8968,60.38,-0.2537,-0.0331,0.2206,987.1386,0.13013,-420.892079,-420.884429,-420.883484,-420.924629,27.956,-1545.1141556821,-1554.5336932811,-1563.423613284,-1438.2707082881
gdb_97405,CN=COC1CC1(C)O,3.46627,0.79447,0.75222,2.566,80.74,-0.2415,0.0242,0.2657,1613.0795,0.166972,-440.260624,-440.250201,-440.249257,-440.296649,37.359,-1859.9178507301,-1871.152144357,-1882.41404838,-1726.019352801
gdb_62233,CC(CNCC=O)C#N,5.28565,0.55695,0.51881,1.9986,78.24,-0.2575,-0.0371,0.2204,2016.0053,0.157131,-419.218564,-419.208109,-419.207165,-419.255606,35.535,-1821.5965036091,-1831.922164204,-1842.591072222,-1694.969579972
gdb_74820,CC1=CC2OC2(C1)C#N,3.8211,1.16694,0.99862,4.7251,75.94,-0.26,-0.0199,0.2401,1184.0697,0.123856,-400.756766,-400.748825,-400.74788,-400.789174,30.021,-1681.1035135991,-1690.341701097,-1699.230993591,-1571.933262833
gdb_111182,COC1C2CC1C2C#C,2.8556,1.22016,0.97709,0.86,83.0,-0.2487,0.0432,0.2919,1254.9806,0.158317,-385.792215,-385.783645,-385.7827,-385.825541,32.762,-1851.60963157,-1863.1194016481,-1873.787682157,-1723.267098327
gdb_126894,CCN=c1ncnno1,4.39768,1.08054,0.92744,0.6594,75.04,-0.2615,-0.119,0.1425,1240.1863,0.110919,-450.065541,-450.057198,-450.056254,-450.099738,29.44,-1428.707471128,-1436.802964737,-1445.0998887351,-1326.420994092
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_103593,CC1(O)CC(C)(CO)C1,2.69333,1.10396,0.94832,1.7643,81.77,-0.2499,0.068,0.318,1355.5331,0.202816,-425.419708,-425.409184,-425.40824,-425.45498,40.193,-2108.0060439161,-2121.843244875,-2134.884136913,-1953.8866959711
gdb_10145,C#CC(CCO)C#C,2.79615,1.26331,0.91069,1.4739,72.27,-0.2631,0.0329,0.296,1227.8933,0.126838,-346.522478,-346.513059,-346.512114,-346.556832,33.407,-1586.537907299,-1594.848636495,-1603.738556498,-1481.338533485
gdb_80968,CN1C2CC1(C)C2C=O,2.21175,1.52988,1.43539,1.9696,81.63,-0.2198,-0.0231,0.1966,1070.4583,0.168324,-403.079402,-403.070301,-403.069357,-403.113024,34.191,-1882.8752674951,-1894.939755529,-1906.201659552,-1747.724889111
gdb_104082,COC1(C)CC=CC1=O,2.35299,1.57439,1.30222,2.5473,77.77,-0.2233,-0.0503,0.173,1079.5279,0.157945,-423.052253,-423.043142,-423.042198,-423.086259,33.711,-1878.1099641491,-1889.2796243491,-1899.948532367,-1749.938113354
gdb_40315,C1CC1C2(CO2)C3CC3,3.09698,1.20313,1.02682,1.7488,81.92,-0.2597,0.0906,0.3503,1255.0266,0.182298,-387.040716,-387.031984,-387.03104,-387.074677,33.651,-2007.203625665,-2020.3888447731,-2032.243744801,-1865.8885988651
gdb_21900,C(#N)c1c(n[nH]n1)O,3.7981,1.99204,1.3067,5.4018,55.71,-0.2671,-0.0502,0.2169,817.6575,0.062994,-409.652808,-409.646568,-409.645624,-409.683332,22.499,-1074.247089807,-1079.218843614,-1084.551415096,-1005.524814163
gdb_84487,CN1C=NC2(CC2)C1=N,3.13529,1.5273,1.12472,3.2231,80.89,-0.2129,-0.0033,0.2096,1098.0659,0.148845,-398.145456,-398.1371,-398.136155,-398.178531,31.223,-1763.792257056,-1774.546506298,-1784.621790802,-1641.309402855
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_118850,CCN1CC1(C)CCO,3.71221,0.72004,0.67308,2.3225,87.34,-0.2206,0.0795,0.3001,1792.7218,0.214821,-405.519213,-405.508046,-405.507101,-405.555891,40.407,-2158.175388466,-2172.497653882,-2186.130914416,-1998.200754042
gdb_70537,CC12CC(=O)OCC1O2,2.75397,1.5201,1.13509,3.0641,67.5,-0.2629,0.0084,0.2712,1075.0406,0.135738,-458.988716,-458.980795,-458.979851,-459.021283,30.142,-1701.9066919671,-1712.04535488,-1721.528270888,-1585.946793821
gdb_65350,CC1(CN1C1CC1)C#N,3.01201,1.03472,0.99962,4.7557,82.11,-0.2527,0.0254,0.2781,1301.2953,0.158122,-382.039293,-382.030169,-382.029224,-382.073455,33.919,-1845.778190433,-1856.9396930161,-1867.607973525,-1717.6000645481
gdb_56846,CC(C#C)N1C2CCC12,2.79718,1.29424,1.06072,1.3381,84.93,-0.2374,0.0527,0.29,1211.8315,0.169581,-365.927612,-365.918668,-365.917723,-365.961456,34.343,-1924.301529148,-1936.4651636041,-1947.726440118,-1789.5464814341
gdb_8517,CC12CC3(O)CC1C23,4.20566,1.82823,1.59845,1.0947,71.59,-0.2336,0.0779,0.3115,865.5559,0.153335,-347.758399,-347.751008,-347.750064,-347.789366,29.503,-1734.237838174,-1745.5982611101,-1755.674800632,-1613.542129605
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_66480,CC12C3C1C1(C)CN3C21,2.92384,1.74203,1.38598,1.7731,82.07,-0.2113,0.0831,0.2944,1017.7881,0.171342,-365.929748,-365.922076,-365.921132,-365.961282,31.295,-1925.6418883721,-1938.6037142761,-1949.865618299,-1789.4372948681
gdb_55039,NC(=O)N1CC1C1CC1,3.19534,1.13255,0.92009,3.0467,77.43,-0.2415,0.0446,0.2861,1296.9816,0.159519,-419.203871,-419.194892,-419.193948,-419.238328,33.527,-1812.376513872,-1823.628377751,-1834.297285769,-1684.12747947
gdb_8987,N=COCC(=O)C#C,7.17977,1.01006,0.92191,5.0284,64.63,-0.2627,-0.0755,0.1873,1179.5668,0.092475,-398.561782,-398.553387,-398.552443,-398.59557,28.449,-1326.264116842,-1332.550502004,-1339.662061501,-1240.201885001
gdb_116887,CC(CO)C#CCCO,4.80363,0.47875,0.45522,1.3177,85.12,-0.2454,0.0587,0.3041,2394.099,0.179554,-424.192802,-424.181207,-424.180263,-424.231602,39.578,-1965.963106676,-1977.351140008,-1989.206040036,-1827.428572255
gdb_64705,OC1(CC#N)CC1C=O,4.78654,0.81839,0.79832,1.5533,71.34,-0.2573,-0.0312,0.226,1404.2405,0.12181,-437.892088,-437.882934,-437.88199,-437.926607,32.708,-1629.343433734,-1637.819825306,-1646.709745309,-1521.241830795
gdb_55543,CC(=O)NC(=O)N1CC1,3.92922,0.94289,0.80493,5.3959,72.35,-0.2478,-0.015,0.2328,1419.5581,0.134493,-455.180427,-455.170952,-455.170008,-455.216363,32.55,-1661.3319600271,-1670.494846445,-1679.977762453,-1547.125949536
gdb_65762,OC1(CC=O)COC1=N,2.74292,1.35019,1.17222,3.7041,66.08,-0.2645,-0.0444,0.22,1081.929,0.122423,-475.02267,-475.014049,-475.013105,-475.056449,31.113,-1574.6089612091,-1583.419187569,-1592.309107572,-1465.786977938
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_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_11890,C1CC12CNC(=O)O2,4.77795,1.66806,1.39657,4.7658,61.6,-0.2582,0.054,0.3122,879.5151,0.120319,-399.835612,-399.828831,-399.827887,-399.866703,25.83,-1497.7522863981,-1506.828576574,-1515.126128081,-1396.626701012
gdb_46246,O=C1OCC11OC1C#C,2.95085,1.37257,1.07657,3.6635,65.49,-0.278,-0.0282,0.2497,1075.7703,0.087024,-456.514578,-456.506753,-456.505809,-456.547336,28.358,-1405.066069553,-1411.710762354,-1418.821694342,-1315.9679491701
gdb_80376,CN1C2CC(O)(C#N)C12,2.37059,1.71033,1.21956,3.0379,72.73,-0.2496,0.0063,0.2559,1038.9364,0.134753,-417.959513,-417.95096,-417.950016,-417.992354,32.311,-1659.3822895641,-1669.1243667891,-1678.607282797,-1543.49016239
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_92713,CC1=CCC(O)C1C#N,2.06037,1.75686,1.06984,4.6924,78.09,-0.2599,0.0002,0.2601,1137.5838,0.147445,-401.98011,-401.971256,-401.970312,-402.013674,32.98,-1820.9112637811,-1831.35364105,-1841.429553063,-1699.095451647
gdb_38560,C1C2CN3C4C=CC13C24,3.5807,2.06294,1.73806,1.5634,78.67,-0.2145,0.0033,0.2178,832.0769,0.151077,-364.722562,-364.716845,-364.715901,-364.752054,26.006,-1795.973428612,-1808.384929123,-1818.460841136,-1671.858423502
gdb_8951,CCC(O)C(C)CO,3.83256,1.06166,0.88244,0.2161,74.73,-0.2571,0.073,0.3301,1357.6007,0.197659,-387.341586,-387.331016,-387.330072,-387.376954,37.99,-1962.8318367661,-1975.750992058,-1988.1995156,-1817.89984809
gdb_8058,CC12CN(C1)C2C=O,3.39838,1.85224,1.54057,3.7599,69.7,-0.2374,-0.0353,0.2021,881.8333,0.141652,-363.788925,-363.781509,-363.780565,-363.820556,27.968,-1604.789006564,-1615.2445615221,-1624.728105039,-1490.887337938
gdb_49872,N=C1NC(=N)C(O1)C=O,2.30396,1.679,1.08514,2.4477,67.11,-0.2588,-0.0443,0.2145,1063.5298,0.101268,-470.039236,-470.031357,-470.030413,-470.072459,28.443,-1424.471785378,-1431.969890419,-1439.673818412,-1328.311678709
gdb_112965,CCC1CC(O1)C(C)C,3.27894,0.86323,0.81323,1.4416,89.32,-0.2391,0.0798,0.3189,1613.1662,0.22743,-389.494078,-389.483389,-389.482445,-389.530252,39.436,-2291.0071210951,-2306.5185160661,-2320.745400114,-2124.3388481681
gdb_68950,CC12OC1(C=O)C1NC21,2.67664,1.63342,1.32253,4.159,70.01,-0.2487,-0.0393,0.2094,992.4171,0.122421,-437.817405,-437.809425,-437.808481,-437.849908,29.937,-1582.4791790871,-1591.6922662251,-1600.582186228,-1473.1125180041
gdb_76787,CC1C(C)C2(CC2)C1O,1.90376,1.76101,1.14064,1.5202,85.03,-0.2478,0.0659,0.3136,1194.2392,0.204657,-388.271519,-388.261742,-388.260797,-388.305561,37.928,-2151.6919654781,-2165.9985431691,-2179.038807698,-1997.0568051351
gdb_58938,CC(O)C12CC3CC1C23,3.34829,1.23537,1.15604,1.2646,81.67,-0.2437,0.0751,0.3188,1171.5038,0.182634,-387.039923,-387.031427,-387.030483,-387.072961,33.528,-2006.706011028,-2020.03932226,-2031.894222288,-1864.811793421
gdb_639,CC(O)C1CO1,6.45091,2.82383,2.41929,1.5413,49.27,-0.265,0.0859,0.351,573.6363,0.118887,-307.545457,-307.539022,-307.538078,-307.57526,23.351,-1271.977685743,-1280.38191378,-1288.0877243,-1181.920731608
gdb_106578,CCC12CC(C=C1)C2O,2.65544,1.39878,1.24001,1.4106,82.5,-0.2341,0.0035,0.2376,1139.1353,0.183024,-387.064895,-387.056492,-387.055548,-387.097666,33.755,-2022.376165776,-2035.7678353451,-2047.622735373,-1880.3144032661
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_6626,CC#CCNC(=O)C,5.54001,0.77321,0.72606,3.7599,75.28,-0.2392,0.0307,0.27,1584.2357,0.139489,-363.876204,-363.865988,-363.865044,-363.915089,33.118,-1659.557364575,-1668.2558943331,-1677.73943785,-1550.2076462351
gdb_37359,C1C2C3CC(CCO3)N12,2.58863,1.92191,1.79131,1.2046,76.47,-0.2233,0.0819,0.3052,904.1837,0.175386,-403.119162,-403.11263,-403.111686,-403.149575,28.311,-1907.8250253351,-1921.5015839901,-1932.763488013,-1770.6609705701
gdb_73901,CC1=C(CC(=O)N1)C#C,3.00412,1.23484,0.88472,3.1401,83.89,-0.2056,-0.0231,0.1825,1251.0489,0.122999,-400.782229,-400.773464,-400.77252,-400.815515,32.696,-1697.081775266,-1705.802895348,-1714.692815351,-1588.4624774021
gdb_38561,C1C2OC34C=CC(C13)C24,3.59356,2.06065,1.73051,1.6127,74.38,-0.2179,0.0,0.2179,817.0687,0.138771,-384.60377,-384.598156,-384.597212,-384.63323,25.388,-1733.701317979,-1745.288899173,-1754.771815181,-1616.303796714
gdb_112345,CCC1OC(=O)C=C1N,2.11985,1.50118,0.9272,6.7471,76.54,-0.2321,-0.0096,0.2226,1255.2032,0.147853,-439.151246,-439.14236,-439.141416,-439.184838,33.298,-1791.6247912421,-1802.046460714,-1812.122372727,-1669.570525688
gdb_5130,Cn1cnc(c1N)O,3.46144,2.04827,1.3061,2.1294,63.77,-0.1891,0.0373,0.2264,894.5503,0.120189,-396.012252,-396.004104,-396.00316,-396.045141,28.947,-1447.720366319,-1455.938224183,-1464.23577569,-1347.362851949
gdb_31636,CCc1cc(n(c1)C)C,3.29019,1.01071,0.82815,2.0179,92.09,-0.1877,0.0521,0.2399,1494.7805,0.193616,-367.263773,-367.25347,-367.252526,-367.299911,36.956,-2134.902962183,-2147.990917396,-2160.438813429,-1988.2164583431
gdb_73324,OC12CCC34CC(C13)C24,2.91761,1.98206,1.41262,1.4777,78.97,-0.2446,0.0748,0.3194,944.1154,0.16096,-385.810518,-385.803664,-385.80272,-385.841171,29.23,-1863.0949287971,-1875.6815043191,-1886.350412337,-1733.075063997
gdb_27653,C#Cc1c([nH]c(n1)O)N,3.06796,1.29602,0.91342,3.0083,74.82,-0.1845,0.0167,0.2012,1185.6588,0.101358,-432.875703,-432.867273,-432.866329,-432.908345,31.872,-1458.529208844,-1465.682183935,-1473.386111928,-1362.260543118
gdb_123218,C#CCCCOCCO,5.47366,0.4765,0.45137,2.0294,82.81,-0.2627,0.0524,0.3151,2373.2173,0.179574,-424.180131,-424.169183,-424.168238,-424.217906,38.064,-1958.0119401371,-1969.805971792,-1981.660244311,-1818.834208991
gdb_89610,CC1CC2(CC12)C(C)=O,3.582,1.09697,0.93436,2.8844,84.47,-0.2356,-0.01,0.2255,1326.0526,0.181178,-387.094266,-387.084928,-387.083984,-387.128477,35.176,-2040.8067326151,-2053.6116812691,-2065.466581297,-1899.648583065
gdb_70201,CC12CC1OC(=O)NC2,3.58935,1.31885,1.12695,5.0503,72.17,-0.2534,0.0484,0.3019,1108.2082,0.149118,-439.123164,-439.115174,-439.114229,-439.155505,30.934,-1774.003083504,-1784.9870010401,-1795.0622855441,-1651.163804191
gdb_29951,CN1C=NC(O)=CC1=N,3.37661,1.38493,0.98812,2.2308,76.85,-0.205,-0.0265,0.1785,1139.9941,0.127096,-434.12343,-434.115699,-434.114755,-434.155551,29.645,-1613.637510973,-1623.006220343,-1631.896140346,-1503.670951286
gdb_39338,C1C2OCC3CCOC123,2.78853,1.8264,1.33973,1.8012,74.04,-0.2278,0.0797,0.3074,984.7194,0.161828,-423.013437,-423.006406,-423.005462,-423.044721,28.66,-1853.7525748051,-1866.2274537251,-1876.896361743,-1723.8726445121
gdb_80138,CC1C2C=CCC=CC12,2.35052,1.603,1.28736,0.05,90.58,-0.2288,0.0241,0.253,1109.4536,0.184463,-349.953766,-349.945443,-349.944499,-349.986573,32.736,-2089.317570878,-2102.7600686761,-2114.614968704,-1947.5344223641
gdb_45578,N=C1OC2CCCOC12,2.53668,1.73736,1.41948,2.8026,71.59,-0.2557,0.0126,0.2683,981.3895,0.150226,-439.086926,-439.079425,-439.078481,-439.119324,28.836,-1751.2634123621,-1762.5541817991,-1772.630093812,-1628.459901062
gdb_95447,CC1CCC=C1C1CC1,2.83171,1.21079,0.95738,0.2937,92.03,-0.2188,0.0298,0.2487,1335.7612,0.206805,-351.164082,-351.154906,-351.153962,-351.198645,35.07,-2220.9501338081,-2235.6344719171,-2248.675363955,-2066.8979293261
gdb_20470,C1OC1C1=CNN=N1,6.49406,1.42415,1.26167,3.2596,59.72,-0.252,-0.0068,0.2452,909.31,0.097365,-394.751119,-394.74474,-394.743795,-394.782329,23.032,-1284.1996785361,-1291.750494333,-1298.861426321,-1196.1595383271
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_101168,CCC(O)C1C(C)C1O,2.52923,1.04392,0.88547,2.585,82.15,-0.2457,0.06,0.3057,1450.2043,0.204289,-425.414184,-425.403698,-425.402754,-425.449554,39.282,-2104.5396842,-2118.4007305011,-2131.441622539,-1950.481832137
gdb_99403,CNC(=NC)C(=O)C=O,2.09129,1.34033,0.83762,5.6286,76.2,-0.2338,-0.083,0.1508,1345.1729,0.13233,-455.148323,-455.13772,-455.136776,-455.185448,35.206,-1641.186411091,-1649.641467357,-1659.124383365,-1527.726508801
gdb_96847,CN=C1OC(C)C(C)=C1,3.25236,1.12689,0.88344,3.3857,88.95,-0.2249,-0.0176,0.2073,1371.5421,0.169509,-403.187408,-403.177654,-403.176709,-403.222486,35.012,-1950.650004549,-1962.304729206,-1973.56600572,-1816.413279269
gdb_109982,CNC1C(O)CC1C#N,2.10639,1.41174,1.16246,3.6394,76.12,-0.2266,0.0179,0.2446,1172.0671,0.159207,-419.19437,-419.184906,-419.183962,-419.228909,34.445,-1806.414550863,-1817.362072877,-1828.030980895,-1678.216972199
gdb_21588,NC1=CN=NNC1=N,3.57686,2.32886,1.4108,2.5298,67.29,-0.21,-0.0425,0.1676,804.0987,0.097975,-390.949452,-390.94268,-390.941736,-390.980149,25.828,-1247.780311194,-1255.083888445,-1262.195447942,-1159.058068702
gdb_1736,CC1(CC1)CC#N,4.97599,1.77514,1.61542,3.9064,64.46,-0.2908,0.0328,0.3236,815.681,0.136379,-288.651313,-288.643868,-288.642924,-288.682772,27.298,-1558.9601417671,-1568.50894622,-1577.400121241,-1454.3336836701
gdb_99358,C(COC(=O)CN)C#N,7.3314,0.56667,0.53265,3.0891,70.48,-0.2569,-0.0013,0.2556,1962.3666,0.13473,-455.184764,-455.174515,-455.173571,-455.222345,33.885,-1664.05346656,-1672.730661012,-1682.21357702,-1550.879708374
gdb_4669,c1c(nc([nH]1)O)C=O,5.4794,1.42668,1.13195,5.6961,60.09,-0.2306,-0.0362,0.1945,949.36,0.085159,-414.712133,-414.70548,-414.704536,-414.743061,24.463,-1272.006551157,-1278.4968767441,-1285.015440236,-1190.527017543
gdb_125082,Cc1cn[nH]c1C2CC2,2.86118,1.31001,0.9734,2.8629,83.34,-0.2137,0.023,0.2367,1243.2544,0.160909,-382.086199,-382.077458,-382.076514,-382.12123,31.935,-1875.212127587,-1886.613966117,-1897.282874135,-1747.5793070231
gdb_130516,c1cc-2ncnoc2c1,3.94497,1.7546,1.21445,1.7519,76.83,-0.2219,-0.1065,0.1154,922.1909,0.091428,-415.58898,-415.582968,-415.582023,-415.61923,24.062,-1427.554737095,-1435.337103713,-1442.447408192,-1336.778657646
gdb_76183,CC1(C)C(O)C1(C)C=O,1.96575,1.47509,1.24211,2.1539,80.93,-0.2419,-0.0206,0.2213,1172.2565,0.178613,-424.231068,-424.2205,-424.219555,-424.26565,39.102,-1989.9753660701,-2002.0078511451,-2013.8621236641,-1848.793998687
gdb_76250,CC1C(C)C(=O)C1C=O,2.39018,1.37975,1.00926,2.9076,76.99,-0.2435,-0.0335,0.2099,1214.6569,0.156158,-423.048453,-423.038787,-423.037842,-423.083435,34.589,-1875.7254299491,-1886.5468226541,-1897.2151031631,-1748.1660279381
gdb_42560,O=C1C2C3C(N13)C21CC1,3.33669,1.60606,1.33934,4.2711,72.36,-0.2468,0.0031,0.2499,961.8908,0.12459,-400.684178,-400.67732,-400.676375,-400.715381,27.489,-1635.553890307,-1645.471670052,-1654.360962546,-1525.6274911961
gdb_71212,CC12OC3C(NC13)C2=O,2.41698,2.11138,1.62657,2.257,67.67,-0.2216,-0.0275,0.1941,880.776,0.125003,-437.838856,-437.831815,-437.830871,-437.870141,27.742,-1595.9398746461,-1605.742192735,-1614.632112738,-1485.8089076011
gdb_86502,CC1CC(O1)C#CC#C,7.20921,0.61539,0.60708,1.9373,92.96,-0.244,-0.0258,0.2181,1833.1385,0.133612,-384.620506,-384.611244,-384.6103,-384.655487,33.542,-1744.203308603,-1753.5017369651,-1762.984652973,-1630.270264527
gdb_98896,CNC(=O)N1CCCC1,3.79684,1.01414,0.83115,3.8861,81.2,-0.223,0.0693,0.2923,1427.251,0.184368,-420.460094,-420.450419,-420.449475,-420.495701,34.286,-1972.816132465,-1985.408355568,-1997.263255596,-1831.917771641
gdb_30500,CN=C1OC=NC(N)=N1,4.0645,1.22499,0.94684,3.4512,75.44,-0.223,-0.0426,0.1805,1187.4527,0.112793,-450.170504,-450.161679,-450.160735,-450.205476,30.5,-1494.572698295,-1502.365732566,-1510.662656564,-1392.772540734
gdb_49865,O=CC1OC(=O)N2CC12,3.63531,1.28693,1.05938,2.7036,62.24,-0.2738,-0.0552,0.2186,1069.3367,0.100561,-473.83645,-473.829029,-473.828085,-473.869163,26.743,-1458.0968551431,-1465.882986815,-1473.586914808,-1361.97690905
gdb_97659,CCC#CC1(C)CC1O,2.77118,0.82883,0.71184,1.8718,90.03,-0.2343,0.043,0.2773,1699.1359,0.179483,-387.05725,-387.046392,-387.045448,-387.094971,38.771,-2017.5788594711,-2029.4299944451,-2041.284894473,-1878.6232665111
gdb_131721,C(c1nnn(n1)C=O)O,6.55236,0.89054,0.80873,2.5089,63.63,-0.2942,-0.0941,0.2001,1317.8311,0.089079,-486.047762,-486.039814,-486.038869,-486.081453,27.075,-1281.217755768,-1287.783382435,-1294.893686914,-1191.728697278
gdb_55030,NC(=O)C1CC1C1CO1,3.1614,1.17182,0.99632,4.5717,72.79,-0.2337,0.0308,0.2645,1209.8782,0.147875,-439.081446,-439.072822,-439.071878,-439.115201,32.372,-1747.8246630421,-1758.410739872,-1768.486651885,-1625.8726814551
gdb_116477,CCC1CCOCC=C1,3.04683,1.05971,0.84432,1.326,88.01,-0.2402,0.0109,0.251,1444.2109,0.206809,-388.294265,-388.285012,-388.284068,-388.328768,35.307,-2165.965285192,-2180.6006775991,-2193.641569637,-2011.6194064981
gdb_34276,N#CC12CN=C3CC1N23,3.92462,1.55881,1.24804,3.313,72.01,-0.2645,-0.0713,0.1933,944.6133,0.101942,-395.633247,-395.626647,-395.625703,-395.66412,25.873,-1443.061739503,-1451.363683573,-1459.067611566,-1345.939034028
gdb_107560,CCC12OC1CN=C2N,2.26528,1.6411,1.23462,2.2395,76.07,-0.229,0.0186,0.2476,1098.4193,0.16,-419.21155,-419.202968,-419.202024,-419.244495,33.097,-1817.1951554831,-1828.696140435,-1839.365048453,-1687.997327473
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_94131,CC1COC1(C#C)C#N,1.92158,1.62256,1.24688,4.5393,75.35,-0.2827,-0.0243,0.2584,1093.9434,0.121803,-400.699484,-400.690347,-400.689403,-400.734017,32.795,-1645.1585430611,-1653.646229795,-1662.536149798,-1537.32174892
gdb_79189,CC1C2OC3C2C3C1O,2.66321,1.8567,1.52461,2.3825,72.59,-0.236,0.07,0.306,945.3739,0.160721,-422.991481,-422.984071,-422.983127,-423.022995,30.29,-1839.9749872011,-1852.21204021,-1862.880948228,-1710.239383978
gdb_80202,CC1C2OC(=O)C12C#N,2.23893,1.61673,1.20649,4.8914,67.9,-0.3004,-0.0304,0.2701,1040.5501,0.100188,-436.694371,-436.686483,-436.685539,-436.72698,28.707,-1505.6168566951,-1513.110569173,-1520.814497166,-1409.687673338
gdb_30294,OC1CCC2=C1N=CN2,2.96983,1.60569,1.14076,5.0169,74.23,-0.2192,0.0255,0.2448,1050.759,0.139465,-418.04626,-418.038741,-418.037797,-418.078401,28.915,-1713.8168127871,-1724.2077343181,-1733.690650326,-1597.4854293131
gdb_129732,c1c(=O)c(c([nH]n1)O)N,2.32571,1.92493,1.05899,3.4652,67.52,-0.2276,-0.0375,0.1901,1033.3991,0.103115,-470.035135,-470.027236,-470.026292,-470.068555,28.889,-1421.898370969,-1429.38392583,-1437.087853823,-1325.861883573
gdb_92118,CC1CN2CC3(CN3)C12,2.5938,1.60152,1.19579,1.0927,82.24,-0.2146,0.0612,0.2758,1113.2959,0.183852,-383.194317,-383.186051,-383.185107,-383.227502,32.346,-1942.714525735,-1956.1915365281,-1968.046436556,-1800.5523617851
gdb_119686,CCOC12CC3OC1C23,4.52096,0.99995,0.97247,1.2121,75.25,-0.2156,0.0795,0.2951,1296.6751,0.158163,-422.94385,-422.935641,-422.934696,-422.977306,31.248,-1810.0861060221,-1821.8217793401,-1832.490059849,-1681.5691252771
gdb_91209,CC1CC2OC(=N)C12C,2.0314,1.61847,1.55664,2.5684,79.63,-0.2565,0.0297,0.2862,1057.3142,0.170439,-403.146609,-403.137758,-403.136814,-403.179908,33.663,-1925.0482648581,-1937.2696301421,-1948.531534165,-1789.695201067
gdb_29050,c1cc(=O)c(cnc1)N,2.76043,1.68949,1.04805,1.2711,86.48,-0.2127,-0.0717,0.141,1065.3612,0.1148,-416.854851,-416.847388,-416.846444,-416.88675,28.664,-1594.04856252,-1602.6975190671,-1610.994443065,-1490.93628364
gdb_112441,COC1CC(=O)CC1C,2.54755,1.21193,0.93324,2.5427,78.91,-0.2362,-0.0162,0.22,1316.4162,0.181171,-424.254553,-424.245029,-424.244085,-424.289173,35.214,-2004.712414935,-2017.400019406,-2029.254919434,-1863.5548928941
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_108125,COC12CN3CC1CC23,3.0374,1.57851,1.40935,1.9725,78.05,-0.2192,0.0871,0.3063,1016.1249,0.172779,-403.076743,-403.069233,-403.068289,-403.108683,30.12,-1881.206721064,-1894.269575917,-1905.53147994,-1745.000872542
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_89465,CC1CC2(O)CCC12C,2.14326,1.48781,1.3877,1.1239,85.17,-0.241,0.081,0.322,1145.0744,0.204128,-388.277362,-388.267582,-388.266638,-388.311372,37.845,-2155.358500565,-2169.6631957291,-2182.704087767,-2000.703259934
gdb_56445,OC(C#C)C(=O)C1CC1,2.6238,1.18398,0.91324,3.3942,75.65,-0.2584,-0.034,0.2243,1285.5999,0.133336,-421.791852,-421.782607,-421.781663,-421.826644,33.767,-1715.0486129541,-1724.35708146,-1733.839997468,-1600.7409460051
gdb_126183,CCC(O)C1=NON=N1,3.98857,1.00023,0.86413,2.1754,66.49,-0.2941,-0.0758,0.2183,1317.339,0.12253,-471.148978,-471.140229,-471.139285,-471.183362,30.81,-1492.993258142,-1501.722535841,-1510.612455844,-1384.1907276501
gdb_17142,C#CC12CC3C1OC23,4.24691,1.98368,1.59438,1.8023,68.62,-0.2385,0.0296,0.268,795.4253,0.106243,-345.27111,-345.264794,-345.26385,-345.301354,25.175,-1429.1448449011,-1437.6256290361,-1445.330184538,-1334.7373708691
gdb_89169,CC1CC2(O)C(C=O)C12,1.87648,1.59223,1.01714,2.779,77.68,-0.2372,-0.0214,0.2158,1212.871,0.157359,-423.001228,-422.992153,-422.991209,-423.034919,34.139,-1846.0913174241,-1857.283567948,-1867.9524759661,-1717.721801294
gdb_104732,CCC1(CC1(C)C)OC,2.07057,1.37195,1.04666,1.0863,89.46,-0.2329,0.0764,0.3093,1335.4353,0.225843,-389.479543,-389.468354,-389.46741,-389.514979,41.858,-2281.88627778,-2297.0839182511,-2311.310802299,-2114.7549032111
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_7894,CC1CC(=O)C(=N)N1,3.29721,1.86036,1.33698,4.4334,67.67,-0.2331,-0.057,0.1761,925.9814,0.131492,-379.963508,-379.955855,-379.954911,-379.996126,28.374,-1565.737238967,-1575.154894039,-1584.045441551,-1458.832295691
gdb_18575,CC1CC2C=CCC12,3.13005,2.11363,1.6955,0.1946,78.7,-0.2311,0.0286,0.2597,874.1858,0.179268,-311.8752,-311.868015,-311.867071,-311.90655,28.759,-1943.864749732,-1957.1321725191,-1968.394704051,-1810.29443901
gdb_49924,O=CC1CC(C=C1)C#C,5.04384,0.87316,0.79747,2.269,81.66,-0.2457,-0.0339,0.2119,1394.8031,0.134601,-384.673271,-384.664595,-384.663651,-384.707593,31.711,-1777.313820988,-1786.9799696241,-1796.462885632,-1662.967248481
gdb_79263,CC1N2C3CC1(O)CC23,2.36648,2.04506,1.55152,2.3189,76.35,-0.234,0.0649,0.2989,950.4425,0.173068,-403.146328,-403.138774,-403.137829,-403.177652,31.366,-1924.871934829,-1937.9071792861,-1949.1684558,-1788.2795407631
gdb_21604,NC1=CON=CC1=N,3.51782,2.2693,1.38099,1.7909,67.45,-0.2088,-0.0506,0.1582,819.4588,0.097313,-394.753796,-394.747229,-394.746285,-394.784279,25.464,-1285.879520129,-1293.312364234,-1300.423923731,-1197.383180877
gdb_100394,COC(C)(CC=O)C=O,2.08275,1.18354,1.00455,3.6589,73.0,-0.2503,-0.0424,0.2078,1294.0449,0.153624,-460.166128,-460.15533,-460.154385,-460.203101,36.887,-1812.8916987611,-1823.002123769,-1833.670404278,-1686.325643497
gdb_80227,OC1C2OC(=N)C12C=O,2.28211,1.62163,1.19239,2.6185,65.56,-0.2606,-0.0451,0.2155,1028.2711,0.09914,-473.789943,-473.781979,-473.781035,-473.822655,29.209,-1428.91329408,-1436.358688365,-1444.062616358,-1332.792720478
gdb_34096,N#CC12CC3C(CC1)N23,3.32888,1.5512,1.32482,5.0633,75.31,-0.2569,0.0141,0.2709,981.3823,0.138823,-380.856503,-380.849548,-380.848604,-380.887726,27.769,-1731.418440237,-1742.1639043531,-1751.646820361,-1614.767027173
gdb_4839,CCc1[nH]c(cn1)O,4.88091,1.33224,1.12173,2.5983,67.63,-0.1932,0.0457,0.2389,1062.0963,0.131327,-379.964251,-379.956206,-379.955261,-379.99732,29.184,-1566.203478154,-1575.3751496981,-1584.265069701,-1459.581541437
gdb_9893,C1CC1(CNC=O)O,3.75857,1.52355,1.31277,4.6608,65.28,-0.2365,0.0118,0.2483,969.409,0.142101,-401.010115,-401.00203,-401.001086,-401.042803,30.147,-1606.911869511,-1616.946993439,-1626.430536956,-1493.417454226
gdb_31730,CNc1c[nH]c(n1)OC,4.52275,0.95569,0.79956,1.3553,76.36,-0.1676,0.0654,0.233,1429.66,0.148302,-435.293242,-435.283854,-435.28291,-435.327576,33.634,-1719.853449367,-1729.9594818121,-1740.035393825,-1597.904605325
gdb_69572,CC12OC1C1(CN1)C2=O,2.95725,1.47863,1.17683,4.2345,71.02,-0.2332,-0.0316,0.2017,1065.9736,0.122578,-437.828578,-437.820373,-437.819429,-437.86135,30.445,-1589.4903371441,-1598.562234757,-1607.45215476,-1480.2924759821
gdb_127244,Cn1cc(cn1)CC=O,4.14301,0.88657,0.77609,2.1498,77.34,-0.235,-0.0199,0.215,1446.9371,0.135832,-418.03792,-418.028934,-418.027989,-418.074259,30.636,-1708.583387727,-1718.0537535551,-1727.536042054,-1594.886287035
gdb_99757,COC(C(C)C)C(N)=O,1.85581,1.35824,1.05255,3.6826,79.17,-0.2366,0.0268,0.2634,1309.769,0.190873,-441.515635,-441.504102,-441.503158,-441.55257,40.502,-2019.5969284151,-2031.9117925401,-2044.359688573,-1872.8985019041
gdb_99834,NC(=O)C(O)(CO)C#C,1.86331,1.57194,1.24481,3.6813,67.03,-0.2595,0.0022,0.2617,1091.116,0.121449,-475.012964,-475.003259,-475.002314,-475.047312,35.93,-1568.5183588551,-1576.648365459,-1585.537657953,-1460.053428205
gdb_100409,COC(N)=NC1CC1O,2.78515,1.07266,0.82116,3.8185,75.3,-0.2216,0.0468,0.2684,1396.2432,0.157766,-456.328716,-456.318779,-456.317835,-456.364652,36.137,-1754.042022214,-1764.692104962,-1775.36101298,-1626.465049951
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_111593,CCC1C2OC3CC2C13,4.1497,1.20967,1.17414,1.4801,81.78,-0.2382,0.0837,0.3218,1163.4928,0.184338,-387.053117,-387.045516,-387.044571,-387.085396,30.681,-2014.985364774,-2028.8802965611,-2040.73456908,-1872.614867836
gdb_107089,OCC12CC(C#N)C1O2,4.72513,0.92723,0.90745,4.3265,69.7,-0.2816,0.018,0.2996,1285.1208,0.123591,-437.852543,-437.844138,-437.843194,-437.886178,30.59,-1604.5285903291,-1613.4749861421,-1622.364906145,-1495.8722694341
gdb_59153,CC(C)C1C2CC(=O)N12,2.65762,1.31572,1.09974,3.8295,78.72,-0.2436,-0.0089,0.2347,1196.8647,0.169731,-403.138061,-403.129017,-403.128073,-403.172025,34.039,-1919.6843179261,-1931.7845739731,-1943.046477996,-1784.7485476201
gdb_46417,O=C1CNC1CCC#N,4.09865,0.74691,0.66636,5.3154,74.52,-0.2606,-0.0404,0.2202,1608.8604,0.135518,-418.014847,-418.005902,-418.004958,-418.049797,31.525,-1694.10487257,-1703.600966267,-1713.083882275,-1579.5361618771
gdb_58131,CC(O)C(C)(O)CC=O,2.79509,0.97985,0.87687,3.2913,75.13,-0.2404,-0.0199,0.2204,1404.7757,0.177451,-461.371678,-461.360558,-461.359614,-461.407913,40.314,-1941.5335537971,-1953.2190263951,-1965.0739264231,-1801.1334351191
gdb_123901,C1Cc2c([nH]nn2)NC1,3.46383,1.57236,1.12584,5.1278,73.95,-0.2109,0.0126,0.2235,1042.2764,0.140906,-414.197414,-414.190489,-414.189545,-414.228661,27.607,-1647.792198334,-1658.5552327021,-1668.03814871,-1530.539631648
gdb_37427,C1C2OC3C4OC4C1C23,2.9152,2.17693,1.78647,3.0623,69.09,-0.2443,0.052,0.2963,820.3914,0.138612,-421.77079,-421.764912,-421.763968,-421.80073,25.253,-1701.832018396,-1713.253309705,-1722.736225713,-1584.479677779
gdb_22846,C1COCC(=NO)C=C1,3.13468,1.20622,0.91115,1.5017,81.17,-0.2312,-0.0349,0.1963,1257.8877,0.148873,-439.044798,-439.036642,-439.035698,-439.077703,31.241,-1724.82771321,-1735.707464252,-1745.783376265,-1602.342348973
gdb_94608,CC1CCC1CC1CC1,3.34867,0.87471,0.77805,0.1962,92.65,-0.2624,0.0852,0.3476,1603.0602,0.229421,-352.337294,-352.327606,-352.326661,-352.372247,37.208,-2329.299602802,-2345.4397617911,-2359.66601833,-2162.1211650581
gdb_90205,CC1NC23CC4C2OC134,3.04629,1.74471,1.54419,0.8016,76.02,-0.2087,0.0503,0.259,936.375,0.146958,-401.770905,-401.763694,-401.762749,-401.80205,29.72,-1689.6332434361,-1701.106617992,-1711.181902496,-1566.299487031
gdb_28040,c1cn(cc1N)CC#N,3.92926,0.95368,0.86898,2.2604,77.48,-0.1895,0.0123,0.2018,1327.8077,0.125697,-396.960719,-396.952182,-396.951238,-396.994777,31.297,-1648.210746837,-1657.074311462,-1665.964231465,-1539.715695755
gdb_113134,OCC1CC1(C#C)C#N,2.13377,1.3146,1.09478,3.9934,76.29,-0.2723,-0.0002,0.2721,1174.8805,0.12241,-400.706461,-400.697273,-400.696329,-400.74056,33.615,-1649.5366733541,-1657.992357129,-1666.882277132,-1541.427540307
gdb_7558,COCC1(O)CC1O,3.5167,1.27558,1.098,1.6598,65.42,-0.2394,0.0762,0.3156,1134.0756,0.151094,-422.037588,-422.028409,-422.027465,-422.071392,33.22,-1636.0797428491,-1646.3169246751,-1656.393464197,-1516.652229969
gdb_40016,C1CC11OC2CC2C=C1,3.54712,1.44051,1.19515,1.0356,82.8,-0.2221,0.0149,0.237,1079.9675,0.160214,-385.86234,-385.854906,-385.853962,-385.894059,30.508,-1895.6137001951,-1907.8363204971,-1918.505228515,-1766.262759989
gdb_2543,CCC(CO)C=O,3.4465,1.88323,1.32009,3.9073,61.17,-0.2432,-0.0154,0.2278,923.7441,0.145728,-346.861463,-346.852687,-346.851743,-346.895032,29.935,-1566.0836239351,-1575.685139144,-1585.16931017,-1455.8917885171
gdb_118119,CCCC(C)C1OC1C,2.94759,0.75752,0.68994,1.7217,90.04,-0.256,0.0846,0.3406,1810.7458,0.226429,-389.488348,-389.477083,-389.476139,-389.525472,40.616,-2287.411494525,-2302.5614443121,-2316.78832836,-2121.3393551481
gdb_93514,CC1COC(=O)CN1C,2.79322,1.34468,0.94742,4.6867,76.37,-0.2318,0.0148,0.2466,1245.2182,0.171237,-440.314651,-440.305744,-440.3048,-440.348206,33.415,-1893.8202794731,-1906.005876744,-1917.267780767,-1758.371834314
gdb_43933,O=C1NC23CC(C2)OC13,3.6523,1.55044,1.35721,4.2379,68.6,-0.2421,0.0016,0.2436,942.4469,0.126294,-437.830864,-437.824453,-437.823509,-437.861512,26.604,-1590.9248227181,-1601.1224714771,-1610.01239148,-1480.39413244
gdb_125077,Cc1cn[nH]c1NC=O,3.04341,1.32772,0.92979,4.693,75.42,-0.2169,-0.0145,0.2024,1200.2287,0.125949,-434.120484,-434.11202,-434.111076,-434.154922,30.062,-1611.788869459,-1620.697614732,-1629.5875347351,-1503.276248125
gdb_54451,CC(=O)C12CC1C1CN21,3.22454,1.44369,1.15466,2.8493,76.98,-0.2297,-0.017,0.2127,1085.188,0.146413,-401.884163,-401.876015,-401.87507,-401.917032,31.335,-1760.7036577581,-1771.589056381,-1781.664340885,-1638.451726869
gdb_89631,CC1CC2(CC12)N1CC1,4.02582,1.09295,1.01008,1.2305,86.67,-0.2099,0.0856,0.2955,1287.6862,0.194253,-367.152581,-367.143892,-367.142948,-367.185725,34.193,-2065.1289814551,-2079.2297361941,-2091.677632227,-1916.5637156691
gdb_9405,CCOCC(C)C=O,4.39509,0.90746,0.78829,1.8012,73.14,-0.2522,-0.0218,0.2303,1472.0668,0.173655,-386.149829,-386.139763,-386.138818,-386.185644,34.297,-1842.8452133671,-1854.303527707,-1865.56543173,-1711.564682986
gdb_62224,OC(COCC#C)C=O,2.83681,0.88088,0.81982,2.6125,70.66,-0.2632,-0.0352,0.228,1441.786,0.131944,-458.913024,-458.903079,-458.902135,-458.949613,34.644,-1654.4092807391,-1663.277865436,-1672.760781444,-1540.973223791
gdb_48533,O=CC12C3OC1C(=O)C23,2.80658,1.5018,1.25778,3.5233,64.47,-0.249,-0.0584,0.1906,979.7107,0.087794,-456.508342,-456.501302,-456.500358,-456.540392,25.978,-1401.1529234291,-1408.290210795,-1415.401142783,-1311.610526674
gdb_5668,c1c[nH]c2c1cc[nH]2,5.2584,2.17881,1.54051,3.2982,69.1,-0.1761,0.0489,0.225,767.0148,0.110597,-341.625447,-341.618991,-341.618047,-341.655651,25.074,-1490.619391595,-1499.011696961,-1506.716252463,-1395.826627037
gdb_68034,CC1(C)C2(C)CC1(O)C2,2.01902,1.65565,1.36074,1.2215,86.02,-0.2515,0.0782,0.3297,1132.9522,0.203606,-388.252157,-388.242077,-388.241133,-388.286387,38.938,-2139.5421362201,-2153.6585786841,-2166.699470722,-1985.0249475691
gdb_97459,CC(C)CCOC=NC,5.95403,0.48177,0.45782,2.9534,92.37,-0.2445,0.0282,0.2728,2481.6316,0.214146,-405.554336,-405.542575,-405.541631,-405.593357,40.503,-2180.215387073,-2194.164912143,-2207.798800186,-2021.711006236
gdb_23845,FC1=NNC=CC1=N,3.37764,2.36613,1.39141,4.4329,62.23,-0.2143,-0.034,0.1803,792.989,0.085898,-418.812364,-418.806161,-418.805217,-418.842699,23.651,-1226.071637339,-1232.844341976,-1239.362905468,-1144.255131392
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_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_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_96351,CC1COCCC1(C)C,2.05236,1.57563,1.15396,1.3155,87.78,-0.2403,0.0749,0.3152,1226.1527,0.229423,-389.511285,-389.501608,-389.500664,-389.5447,38.561,-2301.804668458,-2317.951102537,-2332.177986585,-2133.4050982
gdb_2004,C#CC12CN(C1)C2,6.6151,1.99851,1.99845,1.3361,64.31,-0.2429,0.0352,0.2782,689.1253,0.114332,-287.322957,-287.317069,-287.316125,-287.352424,23.092,-1353.256416477,-1362.0051469551,-1369.710329966,-1260.750922224
gdb_110241,COC1C2C(=O)NC12C,2.10102,1.69451,1.1167,3.7194,73.3,-0.2433,0.0094,0.2527,1136.7896,0.1462,-439.071031,-439.062104,-439.06116,-439.104723,32.862,-1741.2891568071,-1751.68509841,-1761.761010423,-1619.297642153
gdb_105933,OCC12C3C1N1CC2C31,3.3496,1.55838,1.36359,2.2223,73.83,-0.218,0.0554,0.2734,980.6145,0.148882,-401.840965,-401.833752,-401.832807,-401.872848,28.632,-1733.596523976,-1745.068643514,-1755.143928018,-1610.7258692131
gdb_34216,N#CC12CC3CC1C2C3,3.68583,1.36618,1.34854,4.716,79.91,-0.2714,0.0377,0.3091,1013.0321,0.151863,-364.850243,-364.843602,-364.842658,-364.881118,27.563,-1876.094405241,-1887.926087436,-1898.001999449,-1752.847245078
gdb_1513,CCCC(=O)CC,7.95712,1.11423,1.00746,2.426,68.27,-0.2404,-0.0055,0.2349,1207.804,0.168958,-310.955141,-310.945889,-310.944945,-310.990516,31.407,-1761.2006448861,-1772.2811988081,-1782.951361844,-1639.0271526221
gdb_7325,CCNC(=N)C(=O)C,4.28973,1.13866,0.91569,0.4708,71.68,-0.2254,-0.0548,0.1706,1277.9201,0.152016,-381.154028,-381.14435,-381.143405,-381.189652,33.419,-1684.947633733,-1694.871688568,-1704.947600581,-1566.558020739
gdb_129758,C1CN1c2c(nno2)N,3.15954,1.40219,1.05012,3.9812,71.02,-0.2139,-0.0308,0.1831,1103.6507,0.112952,-450.063224,-450.055336,-450.054391,-450.096422,28.98,-1427.253532775,-1435.634542979,-1443.930839468,-1324.340174248
gdb_46857,N=C1OCC2CN2C1=N,2.57941,1.90074,1.26844,4.4066,72.08,-0.2531,-0.0493,0.2038,975.8404,0.126566,-434.044604,-434.037342,-434.036398,-434.076681,28.019,-1564.173486539,-1573.83649763,-1582.726417633,-1454.179316456
gdb_6792,[NH3+]CCOCC([O-])=O,3.37401,1.43396,1.1348,6.4149,61.44,-0.24,0.0326,0.2726,1053.8814,0.142077,-438.155443,-438.146992,-438.146048,-438.188992,30.242,-1561.4306447001,-1571.2354728251,-1580.7190163421,-1448.220490992
gdb_97245,CN=C1OCCCC1C,2.21083,1.51152,0.95377,2.4415,85.81,-0.2391,0.0246,0.2638,1298.4589,0.194704,-404.374859,-404.36536,-404.364416,-404.409417,35.266,-2067.934574194,-2081.526419134,-2093.974315167,-1920.000582462
gdb_37151,C1C2C1C13OC4C1N2C34,4.00402,1.92625,1.66899,1.2948,70.12,-0.2271,0.0456,0.2727,816.1183,0.12554,-400.569707,-400.564068,-400.563124,-400.599251,25.039,-1563.7223075681,-1574.4050207841,-1583.294940787,-1452.754871026
gdb_60337,CC(C)CCC(C)(C)C,2.80013,0.72277,0.67669,0.0584,99.83,-0.2938,0.0754,0.3692,1924.5764,0.272207,-354.782413,-354.770115,-354.769171,-354.819941,46.19,-2607.9305415451,-2625.9871130201,-2642.585981088,-2415.626015932
gdb_56187,CC(=N)OCC1COC1,4.4789,0.73638,0.67913,2.6074,77.0,-0.2457,0.0297,0.2753,1682.3836,0.169945,-440.271356,-440.261569,-440.260625,-440.308049,33.778,-1866.6522773181,-1878.285666669,-1889.547570692,-1733.172955401
gdb_88707,CC1NC1C1OC1C#N,3.52573,0.98014,0.84154,3.0195,74.39,-0.2656,-0.0042,0.2614,1362.7453,0.135166,-417.96726,-417.958416,-417.957472,-418.001761,31.756,-1664.2436017871,-1673.803073893,-1683.285989901,-1549.393139553
gdb_98384,CNC(=O)N(C=O)C=O,3.08514,1.09199,0.8362,5.7844,65.66,-0.2619,-0.048,0.2139,1315.843,0.110446,-491.147821,-491.138144,-491.137199,-491.18349,32.128,-1504.538168724,-1511.796565327,-1520.092861816,-1403.27955143
gdb_118943,COCC1(O)COC1=O,2.78033,1.12684,1.01267,4.7217,65.27,-0.2555,0.0051,0.2607,1244.6819,0.133921,-496.102488,-496.093243,-496.092299,-496.137128,32.519,-1636.6237931521,-1645.93100664,-1655.4139226481,-1521.708697491
gdb_27211,c1cn2c(c1O)C=CC2,3.2945,1.63078,1.09831,1.4376,81.36,-0.1721,-0.0035,0.1685,1044.3786,0.126607,-400.786877,-400.779642,-400.778698,-400.818315,28.54,-1699.9984370981,-1709.6796459501,-1718.569565953,-1590.2195026021
gdb_116025,COC1OCC=CC1=O,2.236,1.69701,1.14562,3.5337,71.8,-0.2386,-0.058,0.1807,1093.8016,0.135457,-458.974189,-458.965691,-458.964747,-459.007762,30.643,-1692.7908687241,-1702.567458944,-1712.050374952,-1577.462244632
gdb_65989,CC1(COC1=O)C1CO1,2.3924,1.48877,1.32915,4.0904,67.51,-0.2689,0.0056,0.2745,1045.9161,0.134764,-458.961506,-458.952962,-458.952018,-458.995172,30.833,-1684.8321720771,-1694.579896883,-1704.062812891,-1569.5619063221
gdb_42689,O=C1C2C3C4C(CN23)N14,2.99999,2.09703,1.82628,3.7163,67.05,-0.24,-0.0261,0.214,795.0737,0.11611,-416.79365,-416.787931,-416.786987,-416.82365,23.786,-1555.6443842111,-1565.3877164541,-1573.684640452,-1451.34046574
gdb_81337,CC1C2CC1C(C)(O)C2,2.84112,1.37267,1.24297,1.1988,85.14,-0.2531,0.0772,0.3303,1161.2092,0.206356,-388.287669,-388.278854,-388.27791,-388.320129,36.076,-2161.8262358281,-2176.7364771771,-2189.777369215,-2006.1983562471
gdb_92255,OC1CC2NC3COC123,2.63153,1.70877,1.32523,2.2964,70.88,-0.218,0.0523,0.2703,1000.5754,0.148476,-439.008426,-439.000862,-438.999918,-439.040381,29.975,-1702.003955862,-1713.255192232,-1723.331104245,-1578.9224580751
gdb_73428,CC12CCC3C4C3N1C24,2.92157,1.94095,1.42782,1.5917,81.0,-0.2116,0.069,0.2806,968.8309,0.173273,-365.953209,-365.946016,-365.945072,-365.984342,30.001,-1940.3638770211,-1953.6262797361,-1964.888183759,-1803.9076524081
gdb_116883,CCCC#CC(O)C=O,5.19091,0.51208,0.48864,2.9106,83.37,-0.2532,-0.0409,0.2123,2259.3025,0.155854,-423.008389,-422.997727,-422.996783,-423.046328,36.495,-1850.5849093731,-1860.7813031141,-1871.450211132,-1724.8810514751
gdb_89072,OC1CC1COC1CC1,4.74632,0.68817,0.64863,1.1795,80.42,-0.2382,0.0792,0.3175,1772.6537,0.180838,-424.175462,-424.165801,-424.164856,-424.211316,35.476,-1955.082100616,-1967.683736354,-1979.538008873,-1814.6989246811
gdb_91109,CC1CC2C3OCC1C23,2.74409,1.75969,1.44184,1.5733,79.96,-0.2291,0.0773,0.3064,1002.9486,0.185928,-387.093968,-387.086726,-387.085782,-387.125331,30.164,-2040.6197349331,-2054.7399424511,-2066.594842479,-1897.6744397511
gdb_92007,CN1CC2OC2C1C=O,2.37282,1.60642,1.06429,3.4485,72.75,-0.2231,-0.0274,0.1956,1126.1499,0.146491,-439.063954,-439.055471,-439.054527,-439.097772,30.921,-1736.8482756141,-1747.522831213,-1757.598743226,-1614.935827094
gdb_74392,CC1=CC2(O)C3NC2C13,3.31045,1.54009,1.2011,2.3278,77.05,-0.2172,0.0045,0.2217,1052.3176,0.148113,-401.876634,-401.869205,-401.86826,-401.908041,30.443,-1755.9791424971,-1767.3157200911,-1777.391004595,-1632.8097934501
gdb_60244,CC(O)CC1NCC1=O,3.30515,0.94268,0.78374,2.4945,77.04,-0.2502,-0.0354,0.2148,1470.669,0.169848,-440.28069,-440.271289,-440.270345,-440.315518,34.74,-1872.509446324,-1884.385054149,-1895.646958172,-1737.8598201221
gdb_36492,N#CCC1COC2CC12,4.00621,1.03575,0.90309,4.1716,74.79,-0.2442,0.0319,0.2761,1269.414,0.149202,-401.949715,-401.941802,-401.940857,-401.982652,30.04,-1801.8381277261,-1812.870990964,-1822.946275468,-1679.628867449
gdb_29759,OC1C2C1C1=CC=CN21,4.74693,1.24412,1.13595,2.1936,76.07,-0.2009,0.0232,0.2242,1067.5312,0.125921,-400.705809,-400.69889,-400.697945,-400.736967,27.827,-1649.1275374861,-1659.007039182,-1667.896331676,-1539.17290047
gdb_92608,CC1CC2CCCC2=C1,3.70358,1.14177,0.95358,0.3539,92.39,-0.2225,0.0264,0.2488,1330.6923,0.208461,-351.190849,-351.18251,-351.181566,-351.223661,33.389,-2237.7466672111,-2252.9562303531,-2265.997122391,-2082.5956944701
gdb_98056,CCC(=O)C(=O)C(=N)N,3.0641,1.00736,0.9048,4.0282,71.7,-0.2356,-0.0678,0.1678,1356.5704,0.132933,-455.180494,-455.170146,-455.169202,-455.21703,35.602,-1661.3740031301,-1669.989074191,-1679.471990199,-1547.5444980391
gdb_51516,O=CCC1NC(=O)C=C1,3.38618,1.12248,0.89445,5.3735,72.07,-0.243,-0.0403,0.2027,1245.4108,0.124072,-437.942588,-437.934426,-437.933482,-437.97605,29.769,-1661.032638234,-1670.131518734,-1679.021438737,-1552.267758282
gdb_104933,COC1(CC1(C)O)C=O,2.32496,1.40718,1.05921,2.4556,74.17,-0.2364,-0.0209,0.2155,1195.2124,0.154948,-460.145466,-460.135399,-460.134455,-460.179929,36.858,-1799.9261078031,-1810.4952418901,-1821.1641499081,-1671.7850049491
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_125616,Cc1nc([nH]n1)CC=O,4.59141,0.86848,0.79833,1.5198,72.47,-0.2509,-0.0376,0.2133,1421.6452,0.124289,-434.113259,-434.104498,-434.103553,-434.148643,30.142,-1607.2551169341,-1615.977492034,-1624.866784528,-1499.336119114
gdb_57264,CC(O)(C#C)C1(C)CN1,2.11265,1.6077,1.22082,1.3693,80.16,-0.2429,0.0283,0.2712,1125.9133,0.167649,-403.088008,-403.077912,-403.076968,-403.122125,38.688,-1888.2756099491,-1899.7157265281,-1910.977630551,-1753.43584852
gdb_46070,O=C1NC(CO1)C1CC1,2.95904,1.318,1.13497,4.9993,70.88,-0.2608,0.0527,0.3135,1123.9716,0.149553,-439.122098,-439.114051,-439.113107,-439.155514,30.117,-1773.33415891,-1784.282308433,-1794.358220446,-1651.169451772
gdb_100002,CCC(C)(C)C(O)C=O,2.82322,1.03024,0.92985,2.2067,82.27,-0.2685,-0.0381,0.2304,1392.1832,0.20221,-425.444327,-425.433379,-425.432435,-425.479968,40.592,-2123.4546879871,-2137.0258251301,-2150.066717168,-1969.5668908631
gdb_19787,CC1C2CC2C2OC12,3.03837,2.51358,1.80254,1.8283,69.59,-0.2537,0.0803,0.334,799.6055,0.155371,-347.783132,-347.776419,-347.775475,-347.813621,27.178,-1749.7580182711,-1761.543892309,-1771.620431831,-1628.7623604001
gdb_45546,O=C1O[C-]2C[NH2+]CC2=C1,4.56564,1.21928,0.98523,13.4626,84.54,-0.1263,-0.0149,0.1114,1141.5633,0.126449,-437.848179,-437.840845,-437.839901,-437.880143,28.215,-1601.7901410531,-1611.408599005,-1620.298519008,-1492.085252619
gdb_4262,Cc1cc(=O)cco1,3.96283,1.83786,1.26542,4.3144,67.12,-0.2312,-0.0324,0.1988,908.1352,0.108017,-382.596358,-382.589508,-382.588564,-382.627431,25.523,-1496.5650393701,-1504.7101061901,-1512.414661692,-1402.421746627
gdb_92917,CC1CC(N=CO1)C#N,2.63277,1.38326,1.09531,4.3901,73.17,-0.2718,-0.0012,0.2706,1134.5676,0.137366,-418.039935,-418.031764,-418.030819,-418.072942,30.281,-1709.8478183621,-1719.8296040251,-1729.3118925241,-1594.059857682
gdb_131018,c1nc(nn1C=O)C=O,5.30786,0.98567,0.8313,3.8811,66.38,-0.2732,-0.0948,0.1783,1246.7322,0.077897,-468.84081,-468.833483,-468.832539,-468.873335,25.217,-1300.300304458,-1306.367688979,-1312.885624962,-1217.073158279
gdb_56929,CC(C#N)C1CC1C#C,2.13466,1.30047,0.96846,4.1598,82.28,-0.2562,0.0324,0.2887,1270.8328,0.145879,-364.785724,-364.776241,-364.775297,-364.82037,34.792,-1835.60815207,-1845.6564536871,-1855.7323657,-1714.727328346
gdb_23461,ON=C1C=CNC2CC12,3.29478,1.34137,1.03075,2.9669,81.48,-0.1861,-0.0075,0.1785,1134.8265,0.138076,-417.969117,-417.961438,-417.960493,-418.001054,30.566,-1665.408886,-1675.699406091,-1685.18169459,-1548.94949069
gdb_92991,OC1CC=CC1CC#N,3.29616,1.0817,0.89031,3.8799,77.42,-0.2626,0.0012,0.2638,1289.0386,0.148337,-401.974074,-401.965575,-401.96463,-402.007697,31.856,-1817.123619457,-1827.7887624211,-1837.864046925,-1695.3448303541
gdb_19271,COC1C2CN2C1=N,3.39472,1.89854,1.39491,3.296,66.24,-0.2369,-0.001,0.2359,903.8174,0.1303,-379.857087,-379.849482,-379.848538,-379.889421,27.586,-1498.957103678,-1508.404879182,-1517.295426694,-1391.873947846
gdb_32148,Cc1ccnc(c1)OC,3.78665,1.14218,0.8872,1.0696,83.87,-0.2248,-0.0105,0.2143,1313.0566,0.148573,-402.02014,-402.01155,-402.010605,-402.053831,31.339,-1846.0304490511,-1856.638488696,-1866.7137732,-1724.29433056
gdb_40139,C1CC11CCC11CCO1,2.57254,1.55058,1.26762,1.459,82.52,-0.2372,0.0716,0.3088,1103.6721,0.182865,-387.051194,-387.042879,-387.041935,-387.08424,32.503,-2013.7786649671,-2027.2255553281,-2039.080455356,-1871.8894674321
gdb_51239,O=CCC12COC1CO2,3.49353,1.13359,0.98606,2.6306,68.67,-0.2525,-0.0328,0.2197,1195.9371,0.134261,-458.920834,-458.912521,-458.911577,-458.955232,29.734,-1659.3101260291,-1669.2028054141,-1678.6857214221,-1544.4991968621
gdb_36713,N#CCOC1CC=CC1,3.64299,1.02963,0.83226,3.2107,77.03,-0.2466,0.0112,0.2577,1342.5174,0.147917,-401.958556,-401.949972,-401.949028,-401.993207,31.068,-1807.385934795,-1817.997739494,-1828.073651507,-1686.252224944
gdb_35294,C#CC12CC(C#N)C1O2,6.06427,0.9633,0.90981,5.0189,74.9,-0.2673,-0.0068,0.2605,1224.6971,0.099427,-399.484563,-399.47666,-399.475716,-399.517187,29.398,-1510.636301186,-1518.1212285381,-1525.825156531,-1414.9725541361
gdb_95493,OC1CNC=CC(=O)C1,2.24966,1.55104,1.00341,3.3426,74.38,-0.2354,-0.0572,0.1781,1162.2692,0.148388,-439.087438,-439.078893,-439.077949,-439.120845,32.195,-1751.5846969701,-1762.220347011,-1772.296259024,-1629.414342251
gdb_115939,OCC1CCC2OC2C1,3.47636,1.07259,0.90437,1.7923,77.85,-0.257,0.0746,0.3316,1317.1692,0.184042,-424.222668,-424.214109,-424.213164,-424.255891,33.056,-1984.7042904701,-1997.997441126,-2009.851713645,-1842.6701383561
gdb_95212,CC1COC2CC2C1O,2.4875,1.63602,1.17267,1.9828,77.24,-0.2227,0.0617,0.2844,1112.4663,0.18357,-424.21037,-424.201878,-424.200934,-424.243031,33.858,-1976.9871847881,-1990.3223785471,-2002.177278575,-1834.600372616
gdb_126789,CCn1ncc(n1)C#C,4.59202,0.96657,0.85355,1.0539,82.41,-0.2397,-0.0198,0.2199,1351.9332,0.124709,-396.910586,-396.902125,-396.901181,-396.944783,30.524,-1616.75183814,-1625.663093449,-1634.553013452,-1508.344010809
gdb_90063,CC12C(O)CC11CN2C1,2.55341,1.71768,1.47051,3.1121,80.43,-0.2003,0.0466,0.2469,1001.1283,0.170282,-402.983198,-402.974999,-402.974055,-403.015207,33.193,-1822.5063916591,-1835.1368928111,-1846.398796834,-1686.343841258
gdb_124468,CC(C)(c1cnn[nH]1)O,3.24974,1.20867,1.08415,4.4098,73.01,-0.2527,0.0022,0.2548,1166.3437,0.14742,-435.27276,-435.263912,-435.262968,-435.306418,33.178,-1707.0008100291,-1717.445697334,-1727.521609347,-1584.627769903
gdb_67793,OC12C=CC3C4C3C1C24,3.1453,2.01096,1.49065,1.3617,75.15,-0.2138,0.0212,0.235,884.2277,0.13716,-384.634106,-384.627598,-384.626653,-384.664309,28.429,-1752.737431003,-1763.7640191511,-1773.24630765,-1635.8061489251
gdb_34467,N#CC12NCC3NC1C23,3.65179,1.50922,1.26586,4.6409,73.09,-0.2291,0.0158,0.2449,979.0847,0.127443,-396.877611,-396.870824,-396.86988,-396.908676,27.31,-1596.059728865,-1606.0214342401,-1614.911354243,-1485.686543346
gdb_116668,CCC(N=COC)C#N,2.15274,0.91851,0.67698,5.7727,81.79,-0.2733,-0.0063,0.267,1673.3722,0.156618,-419.215821,-419.205134,-419.20419,-419.25317,35.99,-1819.875246422,-1830.055324929,-1840.724232947,-1693.440968048
gdb_24101,c1cocc1NCC#N,7.2575,0.74528,0.67965,2.8713,72.62,-0.2138,0.0127,0.2265,1526.8064,0.113822,-416.827643,-416.819641,-416.818697,-416.861122,28.986,-1576.975297648,-1585.286026844,-1593.582950842,-1474.854482988
gdb_17130,CC1CC(C1)C1CC1,5.30345,1.06298,1.00284,0.0942,82.76,-0.2629,0.0883,0.3511,1275.8063,0.200707,-313.051919,-313.043422,-313.042478,-313.085119,32.515,-2054.414892789,-2068.6361292561,-2081.084652798,-1908.6345119451
gdb_131609,OCC(O)C1=CNN=N1,4.2355,0.95655,0.87811,4.5843,66.65,-0.2508,-0.0169,0.234,1295.1893,0.125729,-471.192607,-471.184367,-471.183423,-471.226458,30.09,-1520.3708483031,-1529.419528083,-1538.309448086,-1411.233855514
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_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_79758,CC1C2C3CC4C(C23)C14,2.62137,1.89101,1.75402,0.1192,83.29,-0.2411,0.0837,0.3247,936.7789,0.186591,-349.963618,-349.956812,-349.955868,-349.994312,29.379,-2095.499789546,-2109.8942184971,-2121.749118525,-1952.390714515
gdb_83464,CC1C2OCC12OC=N,3.14661,1.10822,0.95011,2.9004,74.43,-0.2433,0.0141,0.2574,1272.0727,0.14604,-439.028667,-439.019833,-439.018889,-439.062747,32.141,-1714.7053655311,-1725.159665471,-1735.235577484,-1592.957324369
gdb_97464,CN=COCCCC#C,12.06698,0.42842,0.41802,2.8055,87.81,-0.2495,0.0236,0.2731,2552.4985,0.167292,-403.10977,-403.098779,-403.097835,-403.14784,37.299,-1901.9314608071,-1912.809956831,-1924.071860854,-1769.572242455
gdb_114358,CCC1CC2C(C)OC12,2.85822,1.10246,1.06903,1.5141,85.44,-0.2362,0.0803,0.3165,1321.7852,0.205696,-388.269151,-388.259939,-388.258995,-388.30326,35.32,-2150.2060241661,-2164.8671444421,-2177.90803648,-1995.6129069261
gdb_110182,CCC1C(CC1=O)C=O,2.36131,1.12671,0.80939,0.6518,78.62,-0.2537,-0.0328,0.2209,1408.1641,0.156407,-423.050745,-423.041171,-423.040227,-423.08611,34.023,-1877.1636805771,-1888.0428041101,-1898.7117121281,-1749.8446145131
gdb_79284,OC1C2C3N2CC1C3=O,2.25346,2.17905,1.61899,3.0951,66.81,-0.2412,-0.0209,0.2203,877.3705,0.126551,-437.882524,-437.875778,-437.874834,-437.913483,27.122,-1623.341937658,-1633.3293709021,-1642.219290905,-1513.006402679
gdb_17867,O=C1C2CC1C=CC2,3.22129,2.18444,2.06957,2.8367,69.02,-0.2239,-0.0065,0.2174,757.9197,0.132778,-346.617241,-346.611044,-346.6101,-346.647303,25.001,-1646.002542666,-1656.33510586,-1665.225653372,-1538.109900224
gdb_106105,CC1C2CC3N1C23CO,2.95408,1.37648,1.15752,1.5864,78.42,-0.2372,0.0732,0.3104,1142.0251,0.171532,-403.082115,-403.073722,-403.072778,-403.115172,32.457,-1884.577699412,-1897.086463818,-1908.348367841,-1749.072778443
gdb_35658,C#CC1OCC(=C1)C#N,3.96363,0.9971,0.88049,2.9531,77.18,-0.2727,-0.0592,0.2135,1266.3938,0.100165,-399.523083,-399.514925,-399.513981,-399.556529,29.308,-1534.8079478661,-1542.132860423,-1549.836788416,-1439.660013214
gdb_122393,CCCCC1CC(=O)C1,5.69755,0.56084,0.53244,3.0221,87.53,-0.2387,-0.0158,0.2229,2110.7044,0.203795,-388.312475,-388.302217,-388.301272,-388.349026,37.216,-2177.3922240821,-2191.3969699441,-2204.437234473,-2024.3314838201
gdb_106556,CCC12NC(C1O)C2O,1.99112,1.55876,1.16787,2.9998,75.37,-0.2454,0.066,0.3113,1164.8331,0.170503,-440.218403,-440.209377,-440.208432,-440.252015,34.667,-1833.4237932411,-1845.5347169411,-1856.795993455,-1698.011116095
gdb_65560,CC1(CC2CO2)CCC1,3.7647,0.91471,0.8773,1.6509,85.8,-0.261,0.0806,0.3416,1448.1568,0.205086,-388.262061,-388.252633,-388.251689,-388.296596,35.867,-2145.7569853561,-2160.2825636881,-2173.323455726,-1991.4311869501
gdb_85760,OC1CC(C#N)C2NC12,3.35807,1.20177,1.03308,4.2037,71.66,-0.2593,0.033,0.2923,1150.8784,0.138234,-418.004536,-417.996712,-417.995768,-418.03713,30.004,-1687.634627271,-1697.834158557,-1707.317074565,-1571.587505374
gdb_90997,CC1OC2C3CC1C2O3,3.61359,1.56125,1.44127,1.3783,73.09,-0.2426,0.0809,0.3235,968.5776,0.161854,-423.009398,-423.002641,-423.001697,-423.040203,28.313,-1851.218065954,-1863.8648823401,-1874.533790358,-1721.0375588501
gdb_107784,CC1C2C3CC1(CO)C23,2.50235,1.58881,1.26881,1.5709,81.78,-0.2412,0.0663,0.3075,1090.4696,0.182655,-387.036697,-387.028127,-387.027183,-387.069574,33.674,-2004.6816669941,-2017.9685425601,-2029.823442588,-1862.6864204381
gdb_63753,CC1(C)CC2=CCCC12,3.01283,1.305,1.17577,0.4825,92.55,-0.2196,0.0274,0.247,1199.564,0.206301,-351.152418,-351.14366,-351.142716,-351.185134,35.316,-2213.6308688321,-2228.5775057031,-2241.618397741,-2058.4196552271
gdb_67744,OC12C=CC3(O)CC1C23,3.29391,1.5628,1.37081,2.4774,71.94,-0.2281,0.0124,0.2405,965.3499,0.135105,-421.78365,-421.776064,-421.77512,-421.814987,31.171,-1709.9017841361,-1720.251290073,-1729.734206081,-1593.426073592
gdb_42401,C1CC1C(=O)CN2CC2,3.43842,0.93033,0.84446,2.2709,81.35,-0.2384,-0.0129,0.2255,1447.8416,0.170179,-403.119257,-403.110117,-403.109173,-403.154699,33.25,-1907.88463869,-1919.9246538731,-1931.186557896,-1773.876326686
gdb_57384,CC(C)(C)C12CC1CC2,2.57681,1.3048,1.19715,0.2753,91.93,-0.2434,0.0763,0.3197,1239.5664,0.227965,-352.339295,-352.329463,-352.328519,-352.373255,39.117,-2330.555248311,-2346.6050460041,-2360.831930052,-2162.75369413
gdb_20635,CC1=CC(=N)ON=N1,4.06706,1.87377,1.29301,2.8592,66.38,-0.2569,-0.0927,0.1642,885.6472,0.094338,-394.745667,-394.738527,-394.737583,-394.777141,25.928,-1280.7784994681,-1287.851780916,-1294.963340413,-1192.904021635
gdb_21649,c1c(=O)[nH]nc(n1)N,5.86686,1.65498,1.29218,3.4193,60.86,-0.2197,-0.0772,0.1426,855.0013,0.086517,-410.871598,-410.865174,-410.86423,-410.902049,24.43,-1211.197164003,-1217.830561642,-1224.349125134,-1129.05811843
gdb_129564,NC(C#N)C1=NC=NO1,3.38644,1.16916,1.08314,2.5856,63.49,-0.2923,-0.0515,0.2407,1107.8923,0.0907,-448.920029,-448.912221,-448.911277,-448.953459,27.198,-1337.740001434,-1344.39410687,-1351.505038858,-1248.343186767
gdb_63354,CC1(C=CCC(=O)N1)C,2.504,1.40322,1.12212,3.7811,82.21,-0.2367,0.0133,0.25,1177.86,0.171029,-403.208218,-403.199211,-403.198267,-403.242058,34.599,-1963.708466839,-1975.831940719,-1987.093844742,-1828.694885417
gdb_22229,C[NH2+]CC(=O)C(C)=N[O-],2.96839,0.93104,0.7821,5.8149,81.95,-0.1846,-0.0568,0.1278,1494.9515,0.156866,-456.290092,-456.279849,-456.278905,-456.32612,35.784,-1729.8051145981,-1740.2631795921,-1750.9320876101,-1602.2858731631
gdb_76815,CC1C2N3CC2(C3)N1C,2.82992,1.56527,1.3103,1.7214,84.34,-0.2029,0.0465,0.2495,1073.3904,0.182441,-383.089828,-383.081559,-383.080614,-383.122018,33.212,-1877.146737834,-1890.6218661001,-1902.476138619,-1734.3602024291
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_69354,OC12CC1C(O)(C2)C#N,2.89432,1.33593,1.10194,4.4697,69.42,-0.2757,0.0129,0.2886,1100.2971,0.122699,-437.856297,-437.847811,-437.846867,-437.889077,32.416,-1606.8842591151,-1615.779826699,-1624.669746702,-1497.691418025
gdb_128631,COc1nc(=O)onn1,3.15827,1.4381,0.99436,4.368,60.23,-0.2855,-0.1156,0.1699,1082.9686,0.07606,-505.916082,-505.908442,-505.907497,-505.948957,26.591,-1210.8583091431,-1216.728655838,-1223.245964312,-1127.594767442
gdb_72545,CC12COC(CO1)OC2,2.64072,1.70575,1.69911,1.2462,69.91,-0.2525,0.0787,0.3312,938.4928,0.160807,-460.168288,-460.160633,-460.159689,-460.200239,30.112,-1814.2471182011,-1826.329803996,-1836.998712014,-1684.5297127391
gdb_28993,c1cncc(c1O)C#N,3.07908,1.535,1.02434,2.4988,74.25,-0.2745,-0.0628,0.2116,1053.6067,0.092029,-415.68748,-415.680504,-415.67956,-415.719026,26.261,-1489.364373595,-1496.5418215371,-1503.652753525,-1399.40154581
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_84197,OC1C=C(NC1=O)C#N,3.76662,1.11936,0.89083,1.4009,67.77,-0.2592,-0.0732,0.186,1193.0777,0.089368,-452.788627,-452.780698,-452.779754,-452.821397,28.77,-1416.1591736551,-1422.737978011,-1429.848909999,-1326.708393214
gdb_57989,CC(O)C(=O)NCC#N,3.48875,0.82491,0.72792,2.8965,70.56,-0.2728,-0.0061,0.2666,1524.2526,0.134385,-455.186804,-455.176865,-455.175921,-455.223213,34.557,-1665.33358492,-1674.205307162,-1683.68822317,-1551.4243861861
gdb_45502,N=C1NC2=CCOC2O1,4.43092,1.36768,1.10792,2.9958,70.78,-0.2283,0.004,0.2323,1042.3322,0.115362,-453.957881,-453.951065,-453.950121,-453.989265,26.552,-1522.024962027,-1531.0792893881,-1539.376213386,-1418.33349234
gdb_109263,COC1=NCC2CCN12,3.21014,1.42592,1.10653,1.5905,76.39,-0.2167,0.0498,0.2665,1134.9603,0.161654,-419.201442,-419.193356,-419.192411,-419.234418,30.068,-1810.852294511,-1822.6645239271,-1833.332804436,-1681.6739192801
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_107247,CCC12NC1C1CC21O,2.43668,1.66204,1.20828,1.0679,78.53,-0.2046,0.0688,0.2734,1098.8596,0.169913,-403.06114,-403.052457,-403.051512,-403.094001,34.391,-1871.4156981371,-1883.7424849331,-1895.003761447,-1735.787785404
gdb_98004,CC#CC#CC(=O)CO,7.4781,0.47787,0.4517,5.3124,94.83,-0.2511,-0.0682,0.1828,2325.3982,0.10868,-420.586549,-420.576052,-420.575108,-420.625566,34.127,-1586.5617526411,-1593.3074743911,-1601.604398389,-1488.2762729891
gdb_16576,C1OC2CC1OCC2,2.94349,2.59539,2.13504,0.8002,65.9,-0.2411,0.0825,0.3236,746.5108,0.157775,-384.949998,-384.943905,-384.942961,-384.979846,25.252,-1717.7920823021,-1729.966384411,-1740.042923933,-1596.13816749
gdb_71789,OC12CC3C1C1C2CN31,3.05089,1.93438,1.75958,1.6795,73.76,-0.2121,0.0662,0.2783,855.1358,0.149651,-401.854987,-401.848564,-401.84762,-401.885265,27.653,-1742.3954551741,-1754.363306822,-1764.439218835,-1618.5176484661
gdb_107162,OCC12CC3(CN3)C1O2,4.58678,0.99382,0.94592,1.9921,72.6,-0.2448,0.0651,0.3099,1273.7499,0.147044,-439.005539,-438.997192,-438.996248,-439.038757,31.756,-1700.1923373791,-1710.9522342021,-1721.028146215,-1577.903383459
gdb_31495,Cc1c(oc(n1)CO)N,3.11849,1.11103,0.88045,2.7075,74.26,-0.1977,0.0101,0.2077,1322.0683,0.135584,-455.17637,-455.166899,-455.165955,-455.211499,33.391,-1658.7861560141,-1667.951552468,-1677.434468476,-1544.07374576
gdb_17598,CC(=O)C(=O)C1CO1,3.29575,1.73205,1.34357,0.3966,59.09,-0.245,-0.0789,0.1661,920.8373,0.103966,-419.675851,-419.667576,-419.666632,-419.709506,28.189,-1409.7717595441,-1417.0219985301,-1424.726554032,-1316.992671367
gdb_21641,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_123905,c1c2c(on1)CCCN2,3.45063,1.54913,1.11284,4.0882,74.04,-0.2081,-0.0015,0.2066,1053.651,0.140007,-418.009908,-418.003053,-418.002109,-418.041134,27.383,-1691.005605619,-1701.8131931261,-1711.296109134,-1574.10005141
gdb_76601,CC1C(N1C)C(=O)C#N,2.49654,1.08203,1.00998,5.2144,76.46,-0.2568,-0.0813,0.1755,1287.4842,0.133549,-417.998031,-417.98842,-417.987476,-418.03291,33.655,-1683.5526812261,-1692.6308539291,-1702.113769937,-1568.9394173941
gdb_130504,c1cnc2c(n1)cno2,4.11471,1.78096,1.24297,2.7471,68.58,-0.2724,-0.0876,0.1848,888.3171,0.081514,-431.6941,-431.688587,-431.687643,-431.723992,21.755,-1344.914311831,-1352.120625187,-1358.63856117,-1260.290958127
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_21549,C(=O)c1c(nno1)N,3.69705,1.91704,1.26345,5.2281,58.76,-0.2525,-0.0886,0.1639,855.5094,0.071783,-430.697066,-430.690264,-430.68932,-430.728196,24.215,-1113.94770171,-1119.455348203,-1125.38091569,-1038.972298881
gdb_126635,CCCn1c(cnn1)N,3.16507,1.07099,0.85458,5.3726,78.34,-0.2195,0.0156,0.2352,1380.952,0.160421,-415.391047,-415.381763,-415.380819,-415.426012,33.318,-1768.956028617,-1780.015874742,-1790.68478276,-1640.6655786211
gdb_16931,O=C1CC2CCC1O2,3.57042,2.15186,1.90761,2.6342,62.81,-0.2331,-0.0185,0.2145,760.6319,0.133028,-383.772271,-383.766128,-383.765184,-383.802514,24.527,-1606.609410173,-1616.975231344,-1625.865778856,-1498.574323188
gdb_106530,OCC12CN(C1)CCO2,3.10312,1.4219,1.21211,1.5856,73.89,-0.2144,0.0715,0.2859,1086.4382,0.172976,-440.238519,-440.230626,-440.229682,-440.270738,31.491,-1846.046764285,-1858.868655682,-1870.130559705,-1709.759967102
gdb_40319,C1OC1C1(CN1)C1CO1,2.83051,1.40323,1.0965,1.6506,70.96,-0.2478,0.0775,0.3253,1122.3888,0.147327,-439.003439,-438.995138,-438.994193,-439.036941,30.776,-1698.8745684791,-1709.6633307161,-1719.73861522,-1576.763827115
gdb_74706,CC1=CC2CC(C2)C=C1,3.00663,1.49207,1.18673,0.3392,90.31,-0.2032,-0.0226,0.1806,1128.4835,0.185424,-349.960943,-349.95321,-349.952266,-349.992677,31.779,-2093.821202971,-2107.6339310791,-2119.488831107,-1951.3647373001
gdb_20933,CCNc1cnn[nH]1,7.4995,1.09125,0.96564,5.829,67.87,-0.2132,0.0164,0.2296,1177.4428,0.132202,-376.094539,-376.08677,-376.085826,-376.127176,27.928,-1487.085260907,-1496.429497426,-1505.320044938,-1379.832050136
gdb_94605,NC1C[NH2+]C1CC([O-])=O,3.2111,1.01976,0.83871,5.4816,72.17,-0.2441,0.0261,0.2702,1359.8139,0.160978,-456.352812,-456.344036,-456.343091,-456.386866,32.74,-1769.162479078,-1780.5410997751,-1791.209380284,-1640.404534877
gdb_113180,COC1CC1(O)C(C)=O,2.62904,1.13409,1.0568,2.6665,73.98,-0.2396,-0.0108,0.2288,1259.699,0.155184,-460.155587,-460.145488,-460.144544,-460.190838,36.396,-1806.2771263921,-1816.8261801911,-1827.495088209,-1678.6305006301
gdb_82195,CC12NC1C1CC1C2O,2.52489,1.77817,1.35763,2.5437,77.12,-0.2307,0.0669,0.2976,1022.5482,0.172498,-403.119301,-403.111336,-403.110392,-403.151209,32.488,-1907.912249086,-1920.6895873441,-1931.951491367,-1771.686320276
gdb_105628,CCC1(CCN1C)C#N,1.89712,1.4646,1.35877,3.2096,83.04,-0.2331,0.0246,0.2576,1164.0208,0.18169,-383.268492,-383.258633,-383.257689,-383.303006,36.144,-1989.26000581,-2001.737394766,-2013.592294794,-1847.931801321
gdb_31534,Cc1cc(oc1O)NC,3.31588,1.11579,0.86131,2.4296,78.03,-0.1686,0.0473,0.2159,1351.3354,0.146315,-439.108083,-439.098337,-439.097393,-439.143081,34.696,-1764.5396202751,-1774.4216320071,-1784.49754402,-1643.367632375
gdb_49728,O=CC1C2COC=NC12,2.74851,1.35466,1.3482,3.7822,70.07,-0.243,-0.0312,0.2119,1026.5411,0.125515,-437.884536,-437.876938,-437.875994,-437.917163,27.944,-1624.6044857661,-1634.057281342,-1642.947201345,-1515.315635799
gdb_96033,OC1CCCC1CC#C,3.10007,1.03731,0.86781,2.0788,83.75,-0.2532,0.0603,0.3135,1383.3542,0.182093,-387.072596,-387.062946,-387.062002,-387.108279,35.827,-2027.208612585,-2039.817778431,-2051.672678459,-1886.974156283
gdb_2244,CC12COCC1O2,4.93672,2.67559,2.14919,2.4278,56.55,-0.2523,0.0931,0.3454,649.9548,0.125231,-345.641862,-345.635507,-345.634563,-345.671779,23.819,-1428.62463994,-1437.96824895,-1446.266427966,-1329.512103426
gdb_47803,O=C1CCCOC2CC12,2.15568,1.97543,1.2298,3.2869,75.45,-0.2416,-0.0152,0.2264,1047.547,0.160637,-423.032896,-423.025153,-423.024209,-423.065085,30.514,-1865.9632724361,-1877.9913649481,-1888.660272966,-1736.651237788
gdb_70188,CC12CC1CC(=O)OC2,3.47436,1.3074,1.12262,4.5043,75.27,-0.2606,0.015,0.2757,1127.9184,0.160107,-423.064995,-423.056856,-423.055912,-423.097505,31.578,-1886.1056838271,-1897.8852827751,-1908.554190793,-1756.9950795681
gdb_61514,CC(CC1(C)CC1)C#C,2.99777,0.9148,0.81679,0.7358,91.98,-0.2535,0.058,0.3116,1524.5476,0.203258,-351.115106,-351.1046,-351.103656,-351.150764,39.769,-2190.2172530241,-2204.0670041631,-2217.107896201,-2036.852170897
gdb_91847,OC1CC2CC2(C1)C#N,3.52782,1.18566,1.1021,5.2546,76.55,-0.2743,0.0345,0.3088,1139.5208,0.149401,-401.967839,-401.959898,-401.958954,-402.000056,31.145,-1813.2111008421,-1824.2263938281,-1834.302305841,-1690.5500340851
gdb_15428,CCCC1NC1CO,4.72962,0.84877,0.79918,2.2604,75.7,-0.2459,0.072,0.3178,1506.6099,0.188493,-366.237867,-366.228355,-366.227411,-366.273033,34.048,-1885.818912214,-1898.5134192841,-1910.368946821,-1747.393564359
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_73499,CC12OCC3CCC1C23,2.83639,1.76799,1.44023,1.3876,80.77,-0.2257,0.0837,0.3094,1005.1902,0.185259,-387.101912,-387.094439,-387.093495,-387.133363,30.786,-2045.6046664291,-2059.5799193681,-2071.434819396,-1902.714592039
gdb_2321,CC1CC1OC=O,5.97716,1.55467,1.37415,3.8932,58.56,-0.2743,0.0028,0.2771,882.5958,0.123587,-345.661705,-345.65419,-345.653246,-345.69383,26.065,-1441.076301027,-1449.6919995971,-1457.990178613,-1343.349304385
gdb_92090,OC1CC2CN2CC1O,2.60416,1.54032,1.26516,1.2989,73.84,-0.2179,0.06,0.2779,1065.1844,0.172714,-440.258146,-440.249906,-440.248962,-440.290468,32.862,-1858.3628834281,-1870.967029202,-1882.228933225,-1722.140719672
gdb_79510,CC1C2C3OC2C3C1=O,3.12183,1.59458,1.24547,1.9206,71.32,-0.2334,-0.0241,0.2093,1006.2769,0.136169,-421.78481,-421.777596,-421.776652,-421.816477,28.374,-1710.6296945761,-1721.2126338611,-1730.6955498691,-1594.3610620021
gdb_52772,CC#CC1(O)C2CC1N2,3.61072,1.04085,0.89417,3.1659,82.24,-0.2324,0.0347,0.2671,1341.1282,0.14672,-401.84731,-401.838338,-401.837393,-401.882346,33.036,-1737.5780685811,-1747.9463997881,-1758.021684292,-1616.685949695
gdb_64745,CC1(CC#N)OCC1=O,3.15718,1.09967,1.0451,3.0145,69.79,-0.2741,-0.0516,0.2225,1184.0744,0.121674,-437.898952,-437.889906,-437.888962,-437.933345,31.942,-1633.6506555101,-1642.194818054,-1651.084738057,-1525.469986437
gdb_128072,CNC(=O)c1ncno1,4.67373,1.07268,0.87728,4.2451,66.31,-0.2703,-0.0663,0.204,1246.8999,0.1018,-470.031503,-470.023381,-470.022437,-470.065336,27.727,-1419.619258281,-1426.964878635,-1434.6688066281,-1323.841932102
gdb_70267,OC12CC1CC(C2)C#C,3.74832,1.07874,0.95246,1.352,81.3,-0.2516,0.0533,0.3049,1260.0329,0.159,-385.854898,-385.846439,-385.845494,-385.88753,33.736,-1890.943778217,-1902.5232017941,-1913.191482303,-1762.165753728
gdb_49428,O=CC1C2C3CC=C1C23,3.64254,1.35431,1.19877,3.2269,79.56,-0.2234,-0.0522,0.1712,1047.9363,0.135723,-384.591933,-384.584791,-384.583846,-384.62385,28.168,-1726.273493946,-1736.902241388,-1746.384529887,-1610.417762294
gdb_99461,CNC(C#C)C(=O)C#N,2.42962,1.18818,0.92526,3.7098,73.6,-0.2513,-0.0946,0.1567,1269.0741,0.109548,-416.768502,-416.758676,-416.757732,-416.803964,33.682,-1539.8637878791,-1547.029940659,-1555.326864657,-1438.987323566
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_87237,CC1OC1(C)CCC#N,4.40162,0.73152,0.69055,4.6499,80.64,-0.2741,0.0367,0.3108,1660.3015,0.168473,-403.160056,-403.149808,-403.148864,-403.195939,36.385,-1933.4863783811,-1944.831113592,-1956.093017615,-1799.754797846
gdb_77766,CN1C2C(=O)C1C21CN1,2.22615,1.91325,1.19582,4.0263,74.06,-0.2368,-0.005,0.2318,1039.4535,0.134993,-417.895257,-417.887331,-417.886387,-417.927479,30.622,-1619.0610712601,-1629.196596628,-1638.679512636,-1502.780516015
gdb_125256,Cc1cc(n[nH]1)NC=O,3.83209,1.06387,0.83704,3.2423,75.3,-0.2191,0.0067,0.2258,1320.0699,0.125872,-434.125107,-434.116587,-434.115643,-434.159166,30.4,-1614.6898435661,-1623.563448335,-1632.453368338,-1505.9393963211
gdb_113296,CCN1CC1(C=O)C=O,2.6009,1.15012,0.92042,2.5425,75.67,-0.2427,-0.0503,0.1924,1309.6021,0.144335,-439.073371,-439.063762,-439.062817,-439.108154,33.968,-1742.7575278671,-1752.7255083321,-1762.800792836,-1621.450625532
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_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_111245,COC1C2COCC1N2,2.664,1.43976,1.36979,3.2476,74.88,-0.2271,0.0667,0.2937,1071.8373,0.172724,-440.237676,-440.229409,-440.228465,-440.270915,31.025,-1845.5177741981,-1858.104977229,-1869.3668812521,-1709.871036195
gdb_113111,OCC1CC(C1)OC=N,5.93285,0.64591,0.6294,4.4692,79.24,-0.2549,0.0269,0.2818,1778.7014,0.169827,-440.263039,-440.253297,-440.252353,-440.29926,34.574,-1861.4332849651,-1873.094912221,-1884.3568162441,-1727.6577788001
gdb_83288,CN1C2CCC(O)CC12,2.69377,1.28248,1.14689,1.9769,81.5,-0.2151,0.0712,0.2863,1191.0021,0.195686,-404.327328,-404.318468,-404.317523,-404.360525,34.591,-2038.1084439151,-2052.1012671061,-2064.54853563,-1889.320412434
gdb_73091,OC12CCC1C=CCC2,2.4194,1.70793,1.32503,1.3437,83.37,-0.2339,0.0283,0.2623,1061.9502,0.184398,-387.100665,-387.092681,-387.091736,-387.132596,32.77,-2044.822162706,-2058.4767585461,-2070.331031065,-1902.233292636
gdb_1698,CC1(CCC1)C#N,4.37718,2.11946,1.87211,4.1171,64.59,-0.3031,0.033,0.3361,748.5932,0.137225,-288.653529,-288.646408,-288.645464,-288.684349,26.425,-1560.350701711,-1570.1028190801,-1578.993994101,-1455.323265363
gdb_10747,CC(O)(C#N)C1CC1,3.05786,1.66439,1.41135,3.151,68.33,-0.299,0.016,0.315,951.9988,0.140504,-363.862205,-363.853582,-363.852638,-363.895024,31.901,-1650.7728660841,-1660.471017679,-1669.954561196,-1537.61667815
gdb_96818,CN=C1NC(C#N)C1N,3.18099,1.06602,0.89893,3.6843,77.23,-0.2421,0.01,0.2521,1309.7575,0.135609,-414.176551,-414.166839,-414.165895,-414.211742,33.842,-1634.700478067,-1643.714644852,-1653.19756086,-1519.922806877
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_90537,OC1CC2C(CC12)C#N,4.4864,1.01472,0.93081,5.09,76.23,-0.2698,0.028,0.2978,1251.9334,0.148467,-401.933674,-401.925476,-401.924532,-401.966979,31.042,-1791.7722558571,-1802.62627903,-1812.702191043,-1669.793918892
gdb_126785,CCN1N=C(O)OC1=N,2.74303,1.35325,0.97669,1.8557,68.54,-0.2023,0.0357,0.238,1191.7138,0.123829,-471.21712,-471.2083,-471.207356,-471.251551,31.65,-1535.75297642,-1544.43770098,-1553.327620983,-1426.979938851
gdb_2728,COCCCCO,14.60084,0.7521,0.73158,0.3886,65.49,-0.2509,0.0796,0.3305,1530.448,0.169764,-348.039301,-348.029979,-348.029034,-348.073798,31.221,-1677.3359495631,-1688.371950346,-1699.041485873,-1554.355480725
gdb_85258,CC1CC2(CN2)C(=O)N1,2.50788,1.54768,1.16374,4.9351,76.17,-0.2326,0.0251,0.2577,1114.346,0.160937,-419.230492,-419.222102,-419.221158,-419.263633,32.202,-1829.0814309611,-1840.7028976411,-1851.371805659,-1700.0065947151
gdb_118900,CCCC1(C)CN=CO1,3.06125,0.99224,0.93428,1.987,82.05,-0.2439,0.0285,0.2724,1407.078,0.19385,-404.380532,-404.37086,-404.369916,-404.415653,35.678,-2071.4944327511,-2084.9777186341,-2097.425614667,-1923.9137285861
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_93303,OC1CNC(=O)C11CN1,2.11669,1.89199,1.23779,3.5956,68.81,-0.2395,0.0121,0.2515,1026.7605,0.137438,-455.15171,-455.14348,-455.142536,-455.184793,30.947,-1643.311784074,-1653.2559191971,-1662.738835205,-1527.315490406
gdb_4891,COC1=COC(=N)N1,5.42476,1.40952,1.18049,3.3441,61.37,-0.194,0.037,0.231,980.811,0.107064,-415.860987,-415.853364,-415.85242,-415.893383,27.329,-1365.0711559291,-1372.729903274,-1380.434458776,-1271.141843755
gdb_53539,CC#CCC1(CC1)C#C,2.59774,0.94387,0.79329,0.6477,90.05,-0.2412,0.0487,0.2898,1532.637,0.155957,-348.686385,-348.676037,-348.675092,-348.723599,36.847,-1921.876206863,-1932.2708934481,-1942.939173957,-1796.229452284
gdb_35715,N#CC1CCC1N1CC1,2.17645,1.60775,1.01863,4.4092,80.48,-0.2455,0.0298,0.2753,1184.4239,0.159993,-382.041629,-382.033135,-382.032191,-382.075289,31.623,-1847.244051457,-1858.8008847101,-1869.469792728,-1718.750916054
gdb_99095,COC(=O)NC(C)C=O,4.15196,0.7362,0.71495,2.8154,71.19,-0.2502,-0.0311,0.2191,1626.4349,0.144548,-476.274316,-476.263765,-476.262821,-476.311596,35.297,-1732.1764711091,-1741.552710587,-1751.6286226,-1612.1804350751
gdb_36737,N#CCCC1COCO1,5.42728,0.7083,0.66646,3.3866,72.56,-0.2703,0.0354,0.3056,1625.5533,0.148326,-439.100033,-439.091214,-439.09027,-439.135096,30.815,-1759.488172825,-1769.9518854,-1780.027797413,-1638.35697301
gdb_107627,CCC12CN1CCC2O,2.44767,1.50333,1.12347,2.1322,81.46,-0.2268,0.0644,0.2912,1184.0914,0.194754,-404.335564,-404.326409,-404.325465,-404.369252,35.338,-2043.276608039,-2057.0843160751,-2069.532212108,-1894.7966834771
gdb_57155,OC(C#CC=O)C1CO1,3.20948,0.75156,0.62759,3.9885,74.02,-0.2739,-0.0705,0.2034,1678.6688,0.109102,-457.697537,-457.687885,-457.686941,-457.734116,32.104,-1519.5318687701,-1526.8072081161,-1535.104132114,-1419.460498504
gdb_52142,O=CCCC1C2CC1C2,5.50092,0.6794,0.67053,2.8244,84.83,-0.2479,-0.0191,0.2289,1708.8666,0.18257,-387.046869,-387.038178,-387.037234,-387.081781,32.239,-2011.0646885421,-2024.275635519,-2036.130535547,-1870.3464228011
gdb_33230,CCCCc1ccoc1,5.26716,0.64195,0.61452,0.8701,85.19,-0.2178,0.0243,0.2421,1874.1052,0.182894,-387.128486,-387.119162,-387.118218,-387.163991,33.951,-2062.2800905951,-2075.0938243751,-2086.948724403,-1921.9339376911
gdb_3879,c1([nH]c(=O)[nH]n1)N,7.48635,2.21265,1.71359,3.8827,48.24,-0.208,0.0401,0.2481,660.9295,0.081015,-372.796889,-372.790688,-372.789744,-372.826706,22.596,-1068.16464507,-1074.048796963,-1079.974991959,-994.754877196
gdb_106067,COC12C3CC1(C)CC23,2.64216,1.47947,1.2864,0.8813,82.76,-0.2106,0.0927,0.3033,1120.3505,0.181806,-387.029674,-387.020916,-387.019972,-387.062971,33.781,-2000.2746712871,-2013.443575161,-2025.298475189,-1858.542978511
gdb_16372,CC1OC(C)C11CN1,2.32165,2.2944,1.47481,1.7613,71.47,-0.2412,0.0701,0.3113,943.4646,0.164559,-365.025227,-365.016891,-365.015947,-365.057821,31.254,-1752.728018368,-1764.383370534,-1775.052906061,-1626.059679137
gdb_116498,CCC1CCOCCO1,2.8694,1.14281,0.90289,0.6624,82.55,-0.24,0.0851,0.3251,1379.4921,0.206596,-425.427211,-425.417873,-425.416928,-425.461374,35.37,-2112.7142439431,-2127.2956705761,-2140.335935105,-1957.898988517
gdb_129813,NC1=CC(=N)C(N)=NO1,3.30434,1.40907,0.9892,3.1266,75.95,-0.209,-0.0212,0.1878,1122.5499,0.113899,-450.12087,-450.112771,-450.111827,-450.153077,31.586,-1463.426916589,-1471.675522394,-1479.972446392,-1359.891696643
gdb_37206,C1OC23COC12C1NC31,2.85463,2.07554,1.76088,2.4772,66.51,-0.2359,0.0342,0.2702,828.1718,0.125463,-437.74171,-437.735364,-437.73442,-437.772013,26.377,-1534.9798853321,-1545.2183221761,-1554.108242179,-1424.2327044491
gdb_86954,CC1CC(CC=O)C=C1,4.46249,0.78749,0.7269,2.9337,85.9,-0.2438,-0.0206,0.2232,1600.443,0.181555,-387.117849,-387.108462,-387.107518,-387.153195,34.322,-2055.605277362,-2068.3794780751,-2080.234378103,-1915.1593505271
gdb_101812,CC(C)OCC(O)CO,4.15332,0.62782,0.61546,3.3469,79.63,-0.2564,0.0726,0.329,1926.7543,0.202658,-462.556875,-462.545516,-462.544572,-462.594392,40.624,-2057.4037181561,-2070.7163215911,-2083.7572136291,-1904.4371042441
gdb_10262,CC(C)C(C=O)C#N,2.0943,2.02038,1.09042,3.2453,69.58,-0.2759,-0.0527,0.2232,1070.7486,0.139524,-363.891617,-363.882343,-363.881399,-363.926163,32.115,-1669.2291607921,-1678.5188040281,-1688.002347545,-1557.156680901
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_32708,CCN=C1OC=CN=C1,4.18368,1.06208,0.91061,2.263,82.64,-0.2243,-0.0643,0.16,1293.3616,0.136579,-418.02433,-418.016037,-418.015093,-418.058702,30.084,-1700.0555404171,-1709.960769982,-1719.44368599,-1585.124129522
gdb_32768,COCc1c(nco1)N,3.40211,1.11188,0.86562,2.3088,72.64,-0.1963,0.0104,0.2067,1312.9299,0.136454,-455.159507,-455.15062,-455.149676,-455.194087,31.539,-1648.2044717471,-1657.7363334571,-1667.2192494651,-1533.1475590521
gdb_111199,CCN1C2CC1C2C=O,2.03996,1.5964,1.05634,2.2605,82.1,-0.2228,-0.0233,0.1994,1202.4718,0.169187,-403.070887,-403.062078,-403.061134,-403.104938,32.88,-1877.5320283601,-1889.779749022,-1901.041653045,-1742.650851337
gdb_93702,CC1(CC(O)CO1)C#N,3.05996,1.24034,1.14306,4.6679,72.03,-0.2732,0.0237,0.2969,1130.384,0.14693,-439.103097,-439.09418,-439.093236,-439.136777,33.234,-1761.4108604011,-1771.813077094,-1781.888989107,-1639.411815639
gdb_24595,c1cnc([nH]1)N2CCC2,4.96651,1.11385,0.94458,3.4788,79.78,-0.1825,0.0517,0.2342,1235.7505,0.150744,-398.145529,-398.137725,-398.136781,-398.178518,29.251,-1763.838065213,-1774.938699423,-1785.014611436,-1641.301245238
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_102949,COC(COC=O)C#C,3.03818,0.94332,0.75447,4.3587,72.52,-0.2747,0.011,0.2857,1455.1136,0.132198,-458.931734,-458.921698,-458.920754,-458.967608,34.453,-1666.1499741291,-1674.961455507,-1684.4443715151,-1552.265248246
gdb_73470,CC12OCC3CC1C2O3,2.83326,1.84666,1.58284,1.1864,73.74,-0.2167,0.083,0.2998,934.382,0.16131,-423.021356,-423.0142,-423.013256,-423.052511,29.273,-1858.7218185761,-1871.1182588711,-1881.787166889,-1728.7609396221
gdb_10610,CCC1(CO)CC1O,2.56033,1.70219,1.22394,1.6266,71.33,-0.2499,0.0693,0.3192,1057.4447,0.175083,-386.117566,-386.107997,-386.107053,-386.151623,35.062,-1822.5998905001,-1834.3700768131,-1845.632608345,-1690.216199297
gdb_121426,NC(=NCC[NH3+])C([O-])=O,3.18932,0.85891,0.71203,4.2417,72.51,-0.2385,-0.0421,0.1964,1558.82,0.147358,-472.444734,-472.434643,-472.433699,-472.480882,35.527,-1678.240190032,-1687.9044561411,-1697.980368154,-1557.173623644
gdb_81440,OC1C2OC1C1(O)CC21,3.42643,1.44639,1.33444,1.1196,66.5,-0.2481,0.0737,0.3218,985.9882,0.136697,-458.894905,-458.887821,-458.886877,-458.925876,29.705,-1643.0394451681,-1653.703333114,-1663.186249122,-1526.0780426581
gdb_9962,CCC1(C)C(O)C1O,2.45544,1.73332,1.48082,1.9968,71.03,-0.2276,0.054,0.2815,1001.2632,0.17487,-386.121034,-386.111588,-386.110644,-386.154478,35.286,-1824.7760917121,-1836.623461632,-1847.885993164,-1692.007737492
gdb_38106,C1C2C=CC11OC1C=C2,2.60146,2.27605,1.65713,2.271,75.78,-0.2249,-0.0078,0.2171,853.6731,0.138384,-384.634959,-384.628756,-384.627812,-384.664965,26.982,-1753.27269618,-1764.4906745731,-1773.973590581,-1636.2177948291
gdb_64738,CC1(CC#C)NCC1=O,3.00439,1.12216,1.05433,2.1532,78.42,-0.2401,-0.0288,0.2113,1214.0144,0.144687,-401.91107,-401.901565,-401.90062,-401.945574,34.881,-1777.588042421,-1787.6219113311,-1797.697195835,-1656.3620887471
gdb_36773,C#CCOCC1COC1,5.65092,0.62845,0.59374,1.9138,78.67,-0.2465,0.0279,0.2744,1837.1003,0.156873,-422.947531,-422.937804,-422.93686,-422.984017,33.63,-1812.3959666511,-1823.1790813071,-1833.847989325,-1685.780338176
gdb_67152,CC12C3CN1C(=N)C2O3,2.5833,1.77501,1.63476,3.2109,73.77,-0.2318,-0.0091,0.2227,928.582,0.136738,-417.941476,-417.934228,-417.933284,-417.97288,28.671,-1648.0639097311,-1658.6248862011,-1668.1078022091,-1531.270052124
gdb_106425,OCC12CC(O1)C21CC1,2.94682,1.33018,1.16637,2.2034,76.13,-0.2396,0.0693,0.309,1129.5365,0.158267,-422.929302,-422.921001,-422.920057,-422.962104,32.397,-1800.9571050901,-1812.6350475801,-1823.303955598,-1672.029733459
gdb_99033,CC(C)(C)NC(=O)OC,3.2873,0.91836,0.85836,2.1943,79.96,-0.2478,0.0629,0.3107,1495.5284,0.191143,-441.541852,-441.530649,-441.529704,-441.578309,40.225,-2036.048331868,-2048.570273963,-2061.017542487,-1889.049956055
gdb_57550,CC(C)(C)CNCC#N,3.69007,0.66623,0.65114,4.179,87.59,-0.2465,0.0223,0.2688,1826.7753,0.203693,-384.483122,-384.472046,-384.471102,-384.519648,40.169,-2123.599642566,-2137.090458557,-2150.131350595,-1970.1630244131
gdb_124533,CC(C)c1nnn(n1)C,4.08247,0.97121,0.95206,2.3624,78.66,-0.2736,-0.0171,0.2565,1358.2291,0.159392,-415.393415,-415.384029,-415.383085,-415.428607,33.001,-1770.441969929,-1781.437810136,-1792.106718154,-1642.2939644761
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_97584,CC(C#CCO)C1CO1,2.43032,0.94018,0.74573,1.8986,79.88,-0.2519,0.03,0.2819,1556.576,0.156878,-422.965983,-422.955723,-422.954779,-423.002909,35.616,-1823.9747627191,-1834.423415078,-1845.092323096,-1697.635238204
gdb_99459,CCC(C#N)C(=O)C#C,2.42064,1.20674,0.87394,2.6159,76.4,-0.2859,-0.0804,0.2055,1313.9482,0.121007,-400.741963,-400.732096,-400.731152,-400.777783,34.129,-1671.814497872,-1679.8441030361,-1688.734023039,-1564.785307814
gdb_86045,CC1CC(C)(C1)OC=O,3.77193,0.89797,0.85466,4.3526,79.84,-0.2671,0.0093,0.2764,1441.8721,0.180109,-424.249527,-424.239752,-424.238808,-424.284286,36.087,-2001.5585547011,-2014.0886544131,-2025.943554441,-1860.4882564111
gdb_564,CCC1CCO1,8.13109,2.39776,2.05141,1.6234,56.72,-0.2406,0.087,0.3276,657.946,0.143052,-271.620156,-271.61347,-271.612526,-271.650802,23.46,-1455.185213383,-1465.209669658,-1474.101472188,-1352.542311235
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_66819,CC12C3C4C=C1CN2C34,2.77417,2.20384,1.85314,1.1552,81.23,-0.1939,-0.0129,0.1809,844.6634,0.148469,-364.702826,-364.69603,-364.695085,-364.733283,28.801,-1783.5889109881,-1795.3233292881,-1805.398613792,-1660.079452063
gdb_125812,Cc1c(con1)C2CC2,2.89194,1.31892,0.96625,3.3063,77.54,-0.2447,-0.0006,0.2442,1221.6674,0.147999,-401.939305,-401.930988,-401.930043,-401.972992,30.795,-1795.305759036,-1806.085108638,-1816.160393142,-1673.567130509
gdb_13474,NC(=O)C1CNC1=O,3.3295,1.92185,1.30522,1.7759,58.54,-0.2499,0.0095,0.2594,883.169,0.108207,-415.916086,-415.908553,-415.907609,-415.948384,27.25,-1399.64627432,-1407.361497475,-1415.066052977,-1305.655466264
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_25661,CC#Cc1cnc(o1)O,6.13017,0.77214,0.68872,0.9467,80.76,-0.2089,-0.0132,0.1958,1566.8822,0.100685,-436.704855,-436.696421,-436.695476,-436.740009,29.42,-1512.1956610511,-1519.3467536151,-1527.050054099,-1417.863488099
gdb_47579,O=C1OCOC2CC2O1,2.9427,1.7527,1.26157,4.3571,61.36,-0.2818,0.0149,0.2967,957.5387,0.113196,-494.904199,-494.897106,-494.896162,-494.936022,26.913,-1512.5382809651,-1521.418788333,-1529.715712331,-1409.226454223
gdb_28065,c1c(c[nH]c1N)CC=O,4.91419,0.80768,0.75401,4.4912,78.19,-0.1916,-0.0079,0.1838,1485.1676,0.136097,-418.047763,-418.038665,-418.037721,-418.083306,32.473,-1714.759958814,-1724.160043634,-1733.642959642,-1600.563360958
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_55333,NC(=O)C1OCC1C#N,2.01746,1.71402,1.17063,4.5804,65.5,-0.255,-0.0054,0.2496,1060.5789,0.112257,-453.960064,-453.951185,-453.950241,-453.995397,30.78,-1523.394814174,-1531.154590468,-1539.451514466,-1422.181377528
gdb_42074,C1COCC#CCC=C1,2.48492,1.59349,1.08736,1.3731,83.06,-0.2327,0.0066,0.2393,1133.7969,0.160712,-385.840944,-385.832726,-385.831782,-385.873474,31.801,-1882.187517631,-1893.9181708771,-1904.587078895,-1753.3454872241
gdb_112558,CCC1CC(C)(O)C1C,2.58048,1.06616,0.91203,1.25,89.0,-0.2494,0.0707,0.3202,1455.4477,0.226809,-389.495923,-389.485132,-389.484188,-389.53112,41.155,-2292.1648752001,-2307.6122642531,-2321.839148301,-2124.8835259801
gdb_103639,CCC1(O)CC(O)C1C,2.11338,1.27993,1.18027,1.9785,81.57,-0.2452,0.0731,0.3183,1254.2694,0.203355,-425.421143,-425.410655,-425.409711,-425.455727,39.961,-2108.906519331,-2122.7663106141,-2135.807202652,-1954.3554451941
gdb_51960,C1CC1C(=O)CNC=O,5.39558,0.69813,0.65195,3.458,75.95,-0.2494,-0.0295,0.2198,1693.0433,0.146671,-439.121546,-439.112202,-439.111258,-439.157669,32.68,-1772.9877739421,-1783.122044292,-1793.197956305,-1652.521733667
gdb_93271,CC1CNC(=O)C1(C)C,2.20035,1.61298,1.19016,3.6046,81.57,-0.2341,0.0385,0.2726,1153.5987,0.194242,-404.412861,-404.403168,-404.402224,-404.446632,37.048,-2091.781171212,-2105.251279406,-2117.699175439,-1943.353329897
gdb_118583,CCOC(CO)CCO,1.71912,0.97463,0.69519,2.2291,79.02,-0.2473,0.0703,0.3175,1707.7936,0.203104,-462.548417,-462.536944,-462.536,-462.586323,40.092,-2052.0962470341,-2065.3373144431,-2078.3782064811,-1899.3737341231
gdb_111705,CCC1C2OCC12C#C,2.74364,1.17629,0.94772,0.9786,84.09,-0.232,0.031,0.263,1302.2635,0.157461,-385.815963,-385.806891,-385.805947,-385.849908,34.111,-1866.5117153021,-1877.7064758621,-1888.37538388,-1738.5576101301
gdb_54240,NC(=O)C1(O)CNC1=N,2.38933,1.48192,1.33082,2.6261,67.09,-0.2408,0.0157,0.2565,1034.1904,0.124053,-471.224174,-471.215153,-471.214209,-471.257999,33.349,-1540.1794249061,-1548.738020157,-1557.62794016,-1431.026116883
gdb_58848,CC(C)C12CC1OC2=O,2.5698,1.43804,1.07898,4.1393,74.75,-0.272,0.004,0.276,1165.8847,0.157912,-423.032144,-423.023279,-423.022335,-423.065853,33.272,-1865.4913856681,-1876.8154130821,-1887.4843211,-1737.1331647001
gdb_104840,C1C(C(=O)O1)(CO)CO,2.15937,1.4432,1.35246,4.0721,63.81,-0.2671,-0.0034,0.2637,1058.5379,0.135701,-496.110929,-496.102179,-496.101234,-496.144557,31.856,-1641.9205966211,-1651.538427064,-1661.020715563,-1526.370461852
gdb_119393,COCC12CC(C1)C=C2,4.02001,1.02726,0.97216,1.0508,84.15,-0.2213,0.0192,0.2406,1322.0007,0.182855,-387.043708,-387.035253,-387.034308,-387.077168,32.68,-2009.081132593,-2022.4401716941,-2034.294444213,-1867.451723784
gdb_23231,ON=C1C2CC3C2C13O,2.722,1.57894,1.14905,1.5169,72.58,-0.2271,0.0236,0.2507,1050.5641,0.123495,-437.776744,-437.768974,-437.76803,-437.808752,30.439,-1556.9640356381,-1566.3088996661,-1575.198819669,-1447.2867576001
gdb_64697,CC1(CC#C)CN1C=O,2.92635,1.02437,0.93671,3.4019,79.22,-0.2519,0.001,0.2529,1313.4723,0.14457,-401.913421,-401.903821,-401.902876,-401.948165,34.859,-1779.0633160801,-1789.0375716351,-1799.112856139,-1657.9879645661
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_85849,CC1(O)CC(O)C1(C)C,1.92906,1.58753,1.36799,1.9166,81.36,-0.2462,0.0744,0.3206,1139.4549,0.202498,-425.422928,-425.412447,-425.411503,-425.456858,41.019,-2110.0266228961,-2123.8908067421,-2136.93169878,-1955.0651578731
gdb_9474,CC1(CCC1O)C#C,2.87438,1.65968,1.5056,1.7183,73.86,-0.2437,0.0505,0.2941,953.6573,0.151875,-347.761754,-347.753144,-347.7522,-347.794182,32.958,-1736.343130869,-1746.9386203341,-1757.015159856,-1616.564212949
gdb_26202,CN(C)c1cc(c[nH]1)N,3.74661,1.02751,0.86402,1.428,84.85,-0.1586,0.0589,0.2175,1385.8418,0.171475,-399.34228,-399.332505,-399.33156,-399.376864,36.414,-1886.9584685581,-1898.5993880171,-1909.860664531,-1752.0515636661
gdb_114141,CCC1CC2(CN12)C#C,4.78136,0.92659,0.87351,1.6622,87.78,-0.2307,0.0221,0.2528,1397.6654,0.169648,-365.938905,-365.929785,-365.928841,-365.97267,34.873,-1931.387988285,-1943.4411811571,-1954.70308518,-1796.5833673601
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_82433,OC1C2NC2CNC1=O,2.50256,1.80615,1.22725,4.9416,68.14,-0.2512,0.0258,0.277,1008.2058,0.13879,-455.15923,-455.151677,-455.150733,-455.191226,29.598,-1648.030651754,-1658.3996104701,-1667.882526478,-1531.352255803
gdb_116754,COC=NCC(=N)OC,4.91534,0.65843,0.58702,3.7384,78.09,-0.2349,0.0256,0.2606,1875.5762,0.156429,-456.330351,-456.319537,-456.318592,-456.368553,35.81,-1755.0679994291,-1765.167756784,-1775.836037293,-1628.9129625601
gdb_47918,C1CCCNC(=O)CC1,2.08207,1.57764,1.09968,3.6891,82.07,-0.2336,0.0334,0.267,1195.1847,0.197836,-404.399477,-404.390949,-404.390005,-404.432544,33.575,-2083.3825907561,-2097.583746935,-2110.031642968,-1934.5129831051
gdb_34460,N#CC12CCC3CN1C23,3.54993,1.48848,1.25168,5.4326,76.19,-0.2523,0.0192,0.2716,1007.3723,0.13888,-380.848268,-380.841392,-380.840447,-380.87939,27.631,-1726.2509036221,-1737.045940949,-1746.528229448,-1609.536112149
gdb_99514,CC(C)(C)C(CO)C#C,1.68349,1.54213,1.00343,1.3645,87.47,-0.2607,0.0549,0.3156,1317.0818,0.201369,-388.258472,-388.247047,-388.246103,-388.294616,42.564,-2143.504855555,-2156.7772984141,-2169.818190452,-1990.1887191301
gdb_77757,CC1(O)C2C(O)C1C2=O,2.32104,1.81298,1.18038,3.5231,69.14,-0.2358,0.0062,0.242,1036.4969,0.133548,-458.914396,-458.905823,-458.904879,-458.946832,33.404,-1655.2702230871,-1664.9997501321,-1674.48266614,-1539.228121262
gdb_40187,C1C2CCC3(CO3)CC12,2.86225,1.51454,1.28685,1.7588,81.09,-0.2572,0.0791,0.3363,1077.0429,0.184919,-387.076207,-387.068479,-387.067534,-387.108232,31.455,-2029.4745475841,-2043.2897857281,-2055.144058247,-1886.9446633601
gdb_99010,COC(=O)NC(=O)CO,5.4334,0.74053,0.65708,4.8831,64.71,-0.274,-0.0223,0.2517,1636.4375,0.122141,-512.219235,-512.209348,-512.208404,-512.255395,33.119,-1561.2794150311,-1569.2945874881,-1578.184507491,-1453.6955070171
gdb_63782,CC1(C)CC2C(=O)CN12,3.30762,1.24841,1.17652,2.3379,79.08,-0.2273,-0.027,0.2003,1145.3037,0.169359,-403.127948,-403.119243,-403.118298,-403.161384,33.813,-1913.3383194091,-1925.6513010071,-1936.912577521,-1778.0712243511
gdb_70810,CC12CC3(C)C1C=CC23,2.52357,1.88069,1.39584,0.1347,87.3,-0.2156,0.01,0.2256,1029.9781,0.182665,-349.918865,-349.910852,-349.909908,-349.950542,33.074,-2067.416879269,-2081.0539048571,-2092.908804885,-1924.924645585
gdb_67267,OC12C3CC1C1C3OC21,2.7133,2.18094,1.73787,0.7823,69.6,-0.2274,0.0717,0.2992,837.2196,0.138012,-421.761615,-421.755412,-421.754467,-421.791743,26.665,-1696.0746233211,-1707.291974205,-1716.774262704,-1578.8402543961
gdb_37809,C1CC2OC3C(O2)C3O1,2.53686,2.22694,1.71498,0.7231,66.01,-0.23,0.0712,0.3012,849.5759,0.138823,-458.933468,-458.927115,-458.926171,-458.963972,26.248,-1667.2380747351,-1678.36067176,-1687.843587768,-1549.9836255221
gdb_74011,CC1=C2CCN2C(=O)C1,2.20192,1.7787,1.00873,4.0504,82.0,-0.1971,0.0041,0.2012,1167.8608,0.148037,-401.972694,-401.964287,-401.963343,-402.007399,30.867,-1816.257657037,-1826.9805308291,-1837.056442842,-1695.1578326721
gdb_77849,CN1C2C(C#N)C2C1=O,2.26929,1.56465,1.46616,5.2041,70.32,-0.2543,-0.0183,0.236,987.4269,0.112509,-416.807389,-416.799274,-416.798329,-416.840344,29.231,-1564.265730362,-1572.5055510411,-1580.80184753,-1461.816100986
gdb_16638,OC1C2CC2OC1=N,3.20313,2.40731,1.60701,2.3182,61.16,-0.2608,0.0104,0.2712,789.3741,0.120194,-399.795329,-399.788647,-399.787703,-399.82621,25.96,-1472.474341351,-1481.6127549181,-1489.910306425,-1371.216979075
gdb_6547,CC(C)(C)C1CC1O,2.94123,1.57277,1.40439,1.4205,77.96,-0.2544,0.0727,0.3272,1040.5242,0.198227,-350.193038,-350.18355,-350.182606,-350.226211,36.788,-2006.2924825971,-2019.8912301361,-2032.339753678,-1860.239135338
gdb_118305,OCCC(O)CCC=O,5.31438,0.50532,0.47895,3.2891,77.45,-0.2482,-0.0183,0.2299,2217.5368,0.178923,-461.36486,-461.353701,-461.352757,-461.40272,38.337,-1937.2551974351,-1948.916197182,-1960.77109721,-1797.874780882
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_75886,CC1(C)OCC(=O)C1O,2.36946,1.58915,1.22127,1.0297,71.26,-0.2568,-0.0371,0.2197,1085.135,0.156685,-460.189667,-460.180422,-460.179477,-460.223119,34.981,-1827.6626331121,-1838.7475795971,-1849.4158601061,-1698.8871186591
gdb_6762,CCOC=NC(C)C,6.27145,0.72204,0.68751,2.7743,81.76,-0.245,0.0265,0.2715,1741.1343,0.185699,-366.272706,-366.262401,-366.261457,-366.308916,35.746,-1907.6806982651,-1919.877590698,-1931.733118235,-1769.910469806
gdb_123427,C(C1CN1)C1=CC=NO1,4.83829,0.90825,0.87225,3.7389,74.71,-0.2515,-0.0121,0.2393,1348.3087,0.137495,-417.973211,-417.965391,-417.964447,-418.007068,28.594,-1667.977907846,-1678.1799491681,-1687.662865176,-1552.7233298161
gdb_71048,OC12CC3=CC4C(C14)C23,3.06968,2.15221,1.66055,0.3776,76.72,-0.1986,-0.0279,0.1708,836.3381,0.136916,-384.580581,-384.574212,-384.573268,-384.61065,27.789,-1719.150011778,-1730.263823677,-1739.746739685,-1602.134643494
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_63979,CC1(C)CC2CCOC12,2.84677,1.4279,1.23815,1.3775,84.51,-0.2367,0.0766,0.3133,1147.8212,0.206705,-388.298886,-388.290137,-388.289193,-388.331766,34.797,-2168.865004281,-2183.8166612241,-2196.857553262,-2013.5006784801
gdb_14895,C#CC1COC=NC1,3.29303,1.88697,1.69389,2.0262,66.34,-0.2479,0.0205,0.2684,827.4873,0.119993,-362.636719,-362.629608,-362.628664,-362.668098,26.57,-1509.6209916241,-1518.4908313391,-1526.788382846,-1408.932152502
gdb_15881,CC1CC(=O)C1CO,2.80591,1.79648,1.25479,3.4402,67.89,-0.2476,-0.0286,0.219,998.0618,0.152819,-384.947539,-384.939157,-384.938213,-384.980561,30.93,-1716.2490376711,-1726.9869716791,-1737.063511201,-1596.5868364251
gdb_90863,OC1CC2C3N2CC3=C1,3.75024,1.43829,1.22101,1.6077,77.7,-0.2299,-0.0169,0.2131,1027.151,0.149077,-401.852875,-401.845719,-401.844775,-401.884007,29.484,-1741.070156166,-1752.578043717,-1762.65395573,-1617.7282421441
gdb_102399,CCC(CC)(CO)C=O,1.69439,1.50072,1.0116,2.8512,81.49,-0.2403,-0.0178,0.2225,1317.7094,0.202269,-425.436016,-425.424558,-425.423613,-425.473122,40.739,-2118.2394606881,-2131.4905682411,-2144.53083277,-1965.2709642491
gdb_8953,CCC(O)C(O)CC,3.8895,1.06535,0.89106,0.0014,74.83,-0.2491,0.068,0.3171,1372.4974,0.197476,-387.347683,-387.337137,-387.336193,-387.38297,38.059,-1966.6577591391,-1979.591974647,-1992.040498189,-1821.674942234
gdb_60099,CC(O)CC12CC(C1)O2,3.63354,1.0118,0.93514,2.508,79.35,-0.2293,0.0685,0.2978,1350.6586,0.180908,-424.1619,-424.152766,-424.151822,-424.196116,34.985,-1946.5718235581,-1959.5041565391,-1971.359056567,-1805.160787881
gdb_72518,CC12CNC(CO1)C2=O,2.21732,1.89087,1.65859,1.5313,70.99,-0.2153,-0.0224,0.1929,941.8274,0.148983,-439.090195,-439.082346,-439.081402,-439.122295,30.347,-1753.314739283,-1764.387135588,-1774.463047601,-1630.324230301
gdb_101819,CCC(C)OCC(C)C,2.51273,0.75907,0.68871,0.8677,93.72,-0.2467,0.0851,0.3317,1880.5014,0.248702,-390.70709,-390.694904,-390.69396,-390.745415,43.823,-2424.331448289,-2440.6805677751,-2456.093443833,-2245.641985449
gdb_57702,CC(C)(C=O)OCC#N,3.36366,0.93231,0.88841,2.816,72.48,-0.2656,-0.0388,0.2268,1348.078,0.143265,-439.095131,-439.084827,-439.083883,-439.131524,35.949,-1756.4121237071,-1765.943985417,-1776.01989743,-1636.115510862
gdb_126777,CCn1c(cc(n1)O)C,2.47485,1.33943,0.93376,2.5532,79.39,-0.2076,0.03,0.2375,1282.7078,0.15948,-419.244968,-419.235642,-419.234698,-419.27958,34.11,-1838.165251245,-1849.199369501,-1859.868277519,-1710.013480738
gdb_1474,CCN(C)CC#N,6.7384,1.33502,1.22344,4.1783,65.7,-0.2359,0.023,0.2589,992.8362,0.147412,-305.898313,-305.88997,-305.889026,-305.931055,29.115,-1565.008073509,-1574.881300115,-1584.365471141,-1454.193121654
gdb_126966,CCNc1cc(on1)C,5.07826,0.80081,0.70529,3.2437,80.93,-0.2123,0.0099,0.2223,1629.8776,0.158913,-419.213736,-419.204275,-419.203331,-419.248991,33.683,-1818.566890157,-1829.516294698,-1840.185202716,-1690.818607937
gdb_88515,CC1NC1C1(CN1)C=O,2.13667,1.54585,1.16922,2.7055,76.04,-0.2454,-0.0227,0.2227,1135.2669,0.158925,-419.167423,-419.158395,-419.157451,-419.201401,33.311,-1789.50506584,-1800.726181778,-1811.395089796,-1660.955454627
gdb_53629,CC#CCCC#CC#N,17.39011,0.40683,0.40048,5.6856,94.81,-0.2621,-0.0407,0.2215,2562.6904,0.122158,-363.583821,-363.573509,-363.572565,-363.622101,33.961,-1709.2548223571,-1717.0058135251,-1725.895733528,-1604.0253281111
gdb_34148,N#CC12CC3C1COC23,2.79224,1.7243,1.36577,4.4066,73.52,-0.2588,0.0189,0.2776,953.5792,0.126759,-400.719781,-400.713135,-400.712191,-400.750855,26.471,-1657.8950932341,-1667.9459048871,-1676.83582489,-1547.887745462
gdb_113369,CCC1(CC)CC1CO,2.17517,0.98704,0.8327,1.3908,89.6,-0.2555,0.0782,0.3337,1565.8993,0.227163,-389.48048,-389.469285,-389.46834,-389.517032,41.119,-2282.4742537131,-2297.6681291301,-2311.894385669,-2116.043179188
gdb_13753,CC(=O)N1CC1C=O,3.15382,1.87645,1.54933,3.7111,63.32,-0.2493,-0.047,0.2024,867.1254,0.116329,-399.807095,-399.798753,-399.797809,-399.840496,28.551,-1479.857612245,-1487.954360872,-1496.251912379,-1380.181572649
gdb_7412,CC(=N)N(C)C(=O)C,3.13382,1.7932,1.16654,1.3599,71.89,-0.2454,-0.0062,0.2392,1030.2585,0.152746,-381.162186,-381.152993,-381.152049,-381.197605,32.57,-1690.066852155,-1700.295248855,-1710.371788377,-1571.548599816
gdb_18974,O1C2C3OC=NC2C13,4.83022,2.41407,1.94961,1.1942,56.16,-0.2421,-0.0021,0.24,662.7463,0.098013,-398.534746,-398.529635,-398.52869,-398.56376,20.797,-1309.298783518,-1317.645908236,-1324.756840224,-1220.240823711
gdb_118259,CC(CCO)CCC#C,4.21523,0.54474,0.50002,1.9669,89.13,-0.2572,0.0586,0.3158,2182.773,0.202467,-388.257962,-388.246417,-388.245473,-388.295842,40.902,-2143.1848259651,-2156.3819677441,-2169.422859782,-1990.958045164
gdb_9825,CCC(=O)C1(C)CN1,3.71949,1.43081,1.15764,2.5696,72.42,-0.2502,-0.0197,0.2305,1093.2996,0.163947,-365.06858,-365.059536,-365.058592,-365.102361,32.742,-1779.9324160451,-1791.143491839,-1801.813027366,-1654.008929997
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_770,c1conc1N,9.39312,3.67878,2.65177,3.1792,44.1,-0.2328,0.0029,0.2357,457.8147,0.07509,-301.341304,-301.336451,-301.335506,-301.36923,17.997,-983.679970855,-989.522079645,-994.855278636,-918.826915705
gdb_90131,CC1CC23CC=CC12N3,2.73833,1.68865,1.45317,1.5628,82.83,-0.2199,0.0148,0.2347,1008.8534,0.172721,-365.96934,-365.961784,-365.96084,-366.000866,31.089,-1950.4862247,-1963.5208416481,-1974.782745671,-1814.276611124
gdb_92370,CC1OC2CC1(O)CO2,2.4474,1.90007,1.39599,2.3702,69.61,-0.2503,0.0563,0.3065,979.2285,0.160104,-460.169942,-460.162093,-460.161149,-460.201745,31.497,-1815.2850180871,-1827.2459671361,-1837.914875154,-1685.474741293
gdb_128256,CNc1[nH]nc(n1)C#C,6.65418,0.90458,0.80361,4.5151,78.44,-0.2162,-0.0041,0.212,1373.0182,0.113341,-412.977021,-412.968431,-412.967486,-413.010384,31.08,-1509.836227211,-1517.777353606,-1526.073650095,-1407.282431341
gdb_37349,C1C2OC=NC1C1OC21,3.16967,1.94965,1.67725,1.0993,65.67,-0.2572,0.0119,0.2691,830.5386,0.128242,-437.879631,-437.873714,-437.87277,-437.909621,24.873,-1621.5265541211,-1632.0341923261,-1640.924112329,-1510.5829629211
gdb_90221,OC1CC23OC4C2OC134,3.10314,1.83721,1.63072,1.1436,64.52,-0.2232,0.0321,0.2554,849.2962,0.110695,-457.566625,-457.559876,-457.558932,-457.597568,27.421,-1437.3834105621,-1446.480408535,-1454.777332533,-1333.7753995721
gdb_125170,Cc1c2c(n[nH]1)CCC2,3.08703,1.49806,1.04033,2.3754,82.79,-0.2204,0.0248,0.2452,1160.136,0.162517,-382.112965,-382.104879,-382.103935,-382.146058,30.562,-1892.008033481,-1903.8208904061,-1914.489798424,-1763.1591004751
gdb_74435,CC1=CC2(C)OC3C1C23,3.12203,1.56852,1.28628,1.4956,80.59,-0.2202,0.0114,0.2316,1055.3385,0.158453,-385.861296,-385.853381,-385.852436,-385.893138,31.888,-1894.958580799,-1906.8793692721,-1917.547649781,-1765.6848242001
gdb_92139,OC1CC2CC3C(C2)C13,2.69492,1.733,1.53543,1.2987,80.23,-0.2481,0.0778,0.3259,979.5591,0.186833,-387.107846,-387.100662,-387.099718,-387.139305,30.225,-2049.328304835,-2063.4849078751,-2075.339807903,-1906.443250517
gdb_81275,CN1C2CC1C(=O)C2O,2.53724,1.58765,1.33448,4.3556,72.15,-0.2189,-0.021,0.1979,1031.0556,0.148123,-439.054511,-439.046624,-439.04568,-439.086665,30.944,-1730.922708127,-1741.9712590901,-1752.047171103,-1607.966084631
gdb_79267,CC1C2C3CC1(C=O)N23,2.52447,1.64161,1.30193,2.898,75.5,-0.2538,-0.0388,0.215,1030.9058,0.147333,-401.900285,-401.892278,-401.891334,-401.933142,30.249,-1770.8203578561,-1781.7942352481,-1791.870147261,-1648.5608968591
gdb_108027,COC12CN3C4C3C1C24,4.01343,1.46407,1.34822,1.4705,73.38,-0.2293,0.0702,0.2996,992.6173,0.148519,-401.867979,-401.86082,-401.859876,-401.899548,28.649,-1750.548052102,-1762.054057126,-1772.129969139,-1627.480359513
gdb_34741,C#CC1C2C3COC1C23,3.00375,1.65416,1.46617,1.8359,76.42,-0.2357,0.0444,0.2802,946.8165,0.137086,-384.623272,-384.616214,-384.615269,-384.654588,28.577,-1745.938998497,-1756.6204566951,-1766.102745194,-1629.7061339361
gdb_119290,CCOC1(CNC1)C#N,2.13237,1.31161,0.95778,2.4083,76.8,-0.2407,0.0176,0.2583,1301.3077,0.158338,-419.183523,-419.173976,-419.173032,-419.218572,34.048,-1799.60796074,-1810.5033995071,-1821.172307525,-1671.7304116661
gdb_72349,CC12OC=NC1C2C#C,2.5213,1.69769,1.38148,1.8958,74.72,-0.2339,0.0097,0.2436,989.1689,0.123479,-400.713969,-400.705985,-400.705041,-400.746234,30.512,-1654.248010926,-1663.459215537,-1672.34913554,-1544.988026373
gdb_101355,OCC(O)C1NC1CO,3.40227,0.77776,0.72047,3.3036,71.91,-0.2514,0.0519,0.3033,1603.0832,0.16991,-477.374532,-477.364321,-477.363377,-477.411365,36.638,-1794.720293139,-1806.086991165,-1817.348895188,-1661.07279881
gdb_54314,NC(=O)C1(CC1)C1CO1,2.72849,1.39179,1.05305,3.175,71.66,-0.2483,0.0223,0.2706,1148.5582,0.1468,-439.081334,-439.072328,-439.071384,-439.115352,33.492,-1747.7543820341,-1758.100750426,-1768.176662439,-1625.967435314
gdb_99189,C1CC(C1)NC(=O)CO,5.26037,0.68886,0.67705,4.3514,78.04,-0.2517,0.0212,0.2729,1716.9345,0.170942,-440.306056,-440.296587,-440.295643,-440.341818,34.228,-1888.426839618,-1900.259776831,-1911.521680854,-1754.363306822
gdb_95965,OC1CCCC11COC1,2.53935,1.4497,1.18732,2.8599,76.74,-0.2425,0.0536,0.2961,1130.8912,0.183512,-424.213203,-424.204423,-424.203479,-424.247555,32.933,-1978.7649177851,-1991.9193889521,-2003.77428898,-1837.439223332
gdb_66501,CC12C3C1C1=CC3N2C1,3.43854,1.95852,1.7489,0.7006,80.17,-0.193,-0.0865,0.1065,853.1455,0.14808,-364.645205,-364.638367,-364.637423,-364.675755,28.759,-1747.431214899,-1759.1392778211,-1769.215189834,-1623.9801143111
gdb_86509,CC1CC(O1)C#CC=O,7.06772,0.59197,0.57751,3.5879,82.43,-0.2661,-0.064,0.2021,1890.4155,0.133444,-421.786655,-421.777159,-421.776214,-421.822987,32.323,-1711.7874486811,-1720.938412428,-1730.420700927,-1598.446145592
gdb_41996,C1CC2OCCN=C2N1,3.31086,1.52843,1.11188,1.9059,78.08,-0.2128,0.0371,0.2499,1095.3366,0.163437,-419.227479,-419.220063,-419.219118,-419.259241,29.32,-1827.1907463441,-1839.42340679,-1850.091687299,-1697.250575187
gdb_84379,CC1C=CC(O)C11CC1,1.98459,1.82629,1.21403,1.7095,83.41,-0.249,0.0135,0.2624,1122.9916,0.182809,-387.088174,-387.079409,-387.078464,-387.122187,34.526,-2036.983947787,-2050.1484590981,-2062.002731617,-1895.7015514551
gdb_121940,CCOCC(C)C1CO1,4.76102,0.64991,0.61272,1.1296,83.62,-0.2527,0.0891,0.3417,1903.2769,0.203307,-425.40054,-425.389819,-425.388875,-425.437333,37.957,-2095.977951404,-2109.69153309,-2122.732425128,-1942.8130446481
gdb_29721,Cn1c(c(nc1O)N)O,2.40643,1.64817,0.98848,1.5103,68.44,-0.1656,0.0579,0.2235,1137.1956,0.124347,-471.234018,-471.224563,-471.223618,-471.268383,33.778,-1546.356623502,-1554.642879847,-1563.532172341,-1437.542170339
gdb_20464,C1c2c(non2)CN1,4.90163,2.06862,1.50068,3.4815,58.51,-0.2581,-0.0467,0.2114,772.8265,0.098623,-394.724016,-394.718225,-394.717281,-394.753986,22.023,-1267.192302109,-1275.112093198,-1282.223652695,-1178.37405074
gdb_77495,CC12CC(C)(C1O)C2O,1.93299,1.69064,1.26758,2.3982,79.18,-0.2427,0.0684,0.3111,1134.4948,0.180205,-424.184851,-424.175048,-424.174104,-424.218477,37.572,-1960.9737826171,-1973.4863120771,-1985.341212105,-1819.1925166301
gdb_59141,CC(C)C1C2C3CN3C12,3.07363,1.20089,1.09461,1.6142,85.44,-0.2175,0.0672,0.2847,1239.9759,0.194006,-367.116867,-367.108098,-367.107154,-367.150072,34.653,-2042.7181250291,-2056.7686790481,-2069.216575081,-1894.1911372921
gdb_45196,O=C1CC2CC3CC12C3,3.26793,1.55164,1.30323,3.0753,80.09,-0.2356,-0.0152,0.2203,1012.6259,0.161815,-385.861886,-385.855047,-385.854103,-385.892886,28.704,-1895.3288111091,-1907.924799266,-1918.593707284,-1765.526691932
gdb_36415,C#CCC1CC2OC2C1,3.65725,1.07431,1.00915,2.0787,79.83,-0.2546,0.0561,0.3107,1236.4129,0.159474,-385.854524,-385.846312,-385.845368,-385.88744,31.985,-1890.7090898511,-1902.4435081511,-1913.112416169,-1762.1092779181
gdb_41754,C1CC2C=CC1OC=N2,2.22849,2.16441,1.88755,2.228,74.46,-0.2371,-0.004,0.2331,873.6133,0.152078,-401.964507,-401.957824,-401.95688,-401.995263,27.47,-1811.1202408541,-1822.9249401621,-1833.000852175,-1687.5423834481
gdb_99931,CC(O)(CO)C#CC#C,3.94199,0.70469,0.68189,1.836,87.51,-0.2481,-0.0262,0.2219,1665.0257,0.131865,-421.767323,-421.757006,-421.756062,-421.802491,37.695,-1699.656444693,-1708.2922235511,-1717.775139559,-1585.584721128
gdb_95225,CC1CCC2CC2C=C1,3.06395,1.29788,1.02899,0.3172,91.13,-0.2319,0.0196,0.2515,1256.2515,0.208025,-351.158667,-351.150239,-351.149295,-351.191113,34.379,-2217.552172573,-2232.7058874141,-2245.746779452,-2062.171531538
gdb_46531,N=C1CC2(COC2)CO1,4.00988,1.11231,1.03859,1.961,72.66,-0.2588,0.0209,0.2797,1179.2751,0.149011,-439.080638,-439.072778,-439.071833,-439.113933,29.328,-1747.3176357701,-1758.3831294761,-1768.45841398,-1625.077000043
gdb_73353,OC12CCN3C(C=C1)C23,2.56911,2.02161,1.65873,2.3876,74.24,-0.2207,-0.0031,0.2177,891.7027,0.149695,-401.927046,-401.920084,-401.919139,-401.95786,29.11,-1787.613126205,-1799.242750502,-1809.318035006,-1664.071664321
gdb_44815,O=C1OC2CC12C1CN1,2.84133,1.53128,1.1887,3.4392,68.66,-0.2485,-0.0087,0.2398,1039.2626,0.12482,-437.847617,-437.840045,-437.839101,-437.880313,28.425,-1601.4374809951,-1610.906591805,-1619.796511808,-1492.191929149
gdb_13916,N=C1OCC11CCO1,3.73736,1.8706,1.54723,2.8319,62.16,-0.258,0.0048,0.2628,843.4323,0.119387,-399.77148,-399.764467,-399.763523,-399.803212,25.549,-1457.50887921,-1466.439587298,-1474.737138805,-1356.785527093
gdb_106352,CCC12CC(C1)C(=O)C2,3.26954,1.19927,1.06808,3.2401,82.42,-0.2314,-0.0028,0.2287,1218.6577,0.183281,-387.110812,-387.10246,-387.101516,-387.143745,32.926,-2051.1894965291,-2064.6131690571,-2076.468069085,-1909.2293904771
gdb_101113,CC(CO)C12CC1OC2,3.38134,0.98628,0.91002,2.1175,78.1,-0.2303,0.0732,0.3035,1357.1793,0.181037,-424.174077,-424.164546,-424.163601,-424.208835,35.403,-1954.2130006511,-1966.896212559,-1978.7504850781,-1813.1420748521
gdb_83700,CC1C2CCC2C=C1C,2.57782,1.50217,1.11341,0.3516,91.43,-0.2229,0.0315,0.2544,1204.1942,0.20697,-351.169982,-351.161204,-351.16026,-351.202959,34.777,-2224.652436908,-2239.5865235991,-2252.627415637,-2069.6050031521
gdb_94022,CC1COC(C=C1)C#N,4.41831,1.01013,0.88051,5.0201,78.83,-0.2718,-0.0078,0.264,1316.8838,0.148125,-401.964012,-401.955581,-401.954637,-401.997271,31.583,-1810.8096238991,-1821.517437475,-1831.593349488,-1688.80242152
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_7144,CCOC(=N)COC,6.54899,0.83781,0.75687,2.1665,70.77,-0.2574,0.0385,0.296,1530.0349,0.163345,-402.199112,-402.189285,-402.188341,-402.234821,33.196,-1725.16656807,-1735.885676808,-1746.555212335,-1600.196895702
gdb_46296,N=C1OCC11CNC=N1,3.29716,1.36866,1.26063,3.6795,71.02,-0.2328,0.0117,0.2445,1028.7949,0.126742,-434.069213,-434.061783,-434.060839,-434.101455,28.023,-1579.61585552,-1589.1734450991,-1598.063365102,-1469.725224422
gdb_67009,OC12C3OC(CC1=O)C23,2.70449,2.00495,1.39682,2.4205,64.51,-0.2326,-0.0269,0.2057,897.0796,0.112278,-457.738377,-457.731413,-457.730469,-457.769565,27.752,-1545.1593363301,-1554.121419868,-1562.4183438661,-1441.705065045
gdb_130923,O=CC1CN2N=CC=C12,4.22795,1.21702,1.06856,3.0433,72.87,-0.2426,-0.0409,0.2017,1096.7641,0.114158,-416.7936,-416.786294,-416.78535,-416.826317,26.378,-1555.6130087611,-1564.360484221,-1572.657408219,-1453.0140322431
gdb_93922,CC1CCC(C1)C(C)=O,3.3206,0.99355,0.85417,2.5338,86.1,-0.2388,-0.0053,0.2335,1460.5017,0.205384,-388.338989,-388.32905,-388.328106,-388.375072,36.543,-2194.0299977081,-2208.2349189411,-2221.275810979,-2040.6755832341
gdb_61381,CC(CC(=O)C=O)C=O,2.56524,0.93493,0.78078,2.138,70.25,-0.2575,-0.1,0.1575,1458.8006,0.131069,-458.99448,-458.984413,-458.983468,-459.031293,33.919,-1705.5236538431,-1714.315682442,-1723.7979709411,-1592.228158911
gdb_119126,COCC1(CC1)C(=O)N,2.50325,1.23256,0.91559,4.0713,76.9,-0.2392,0.0346,0.2737,1319.531,0.170386,-440.301356,-440.291714,-440.29077,-440.336013,35.639,-1885.4775473181,-1897.2019254741,-1908.463829497,-1750.7206170771
gdb_111504,COC1C2CC2CC1C,1.96263,1.82734,1.10583,1.0825,85.02,-0.248,0.076,0.324,1199.604,0.206556,-388.283978,-388.274892,-388.273948,-388.31754,35.223,-2159.510100109,-2174.2502865191,-2187.291178557,-2004.5737354461
gdb_89761,OC1CC2(CO2)C11CO1,2.49667,1.57349,1.14901,1.2403,68.49,-0.2492,0.0399,0.2892,1074.4175,0.134105,-458.896929,-458.888682,-458.887738,-458.929762,31.287,-1644.3095233841,-1654.243618363,-1663.726534371,-1528.5165426321
gdb_91606,CC1OC2CC1C(=O)O2,2.32629,2.03456,1.5068,3.8132,66.61,-0.2675,0.0061,0.2737,927.762,0.137887,-459.016216,-459.009141,-459.008197,-459.047634,28.018,-1719.1631894671,-1729.832724994,-1739.315641002,-1602.4822834801
gdb_90455,CC1CC2C(O1)C2(C)C,3.46717,1.12856,1.10803,1.3315,85.64,-0.2263,0.0839,0.3103,1270.9542,0.205159,-388.29411,-388.28467,-388.283726,-388.32794,36.563,-2165.868021297,-2180.3860695211,-2193.426961559,-2011.0998290461
gdb_59160,CC(O)C1C2CC(=O)N12,2.57551,1.49415,1.32047,3.0856,71.64,-0.2436,-0.0081,0.2355,1052.5716,0.146734,-439.062269,-439.053734,-439.05279,-439.095535,32.403,-1735.7909229491,-1746.4328480801,-1756.508760093,-1613.532089461
gdb_76290,NC1C(O)C(=N)OC1=O,2.42775,1.67974,1.13657,1.463,62.94,-0.2542,-0.0226,0.2316,1039.7361,0.11337,-491.119282,-491.111037,-491.110092,-491.152197,30.485,-1486.629689373,-1494.786678864,-1503.082975353,-1383.642912293
gdb_65721,CC1(CC2OC12)OC=O,3.78993,1.07218,0.99059,2.6354,68.8,-0.2729,-0.0012,0.2718,1204.5646,0.133488,-458.941851,-458.933432,-458.932488,-458.974953,31.299,-1672.4984826821,-1682.324646113,-1691.807562121,-1556.8743018511
gdb_93834,CC1CCC(O)C(C)O1,2.24989,1.44669,1.07625,1.823,81.82,-0.244,0.0759,0.3199,1246.8652,0.20595,-425.452197,-425.442773,-425.441828,-425.485693,36.941,-2128.3931838171,-2142.9206446761,-2155.960909205,-1973.1593798881
gdb_7609,CC1NC1(C)C(C)=O,3.22106,1.56218,1.30828,2.6152,72.95,-0.2476,-0.019,0.2286,1031.6833,0.163226,-365.072885,-365.0636,-365.062656,-365.106541,33.616,-1782.63384229,-1793.6936884151,-1804.363223942,-1656.631917617
gdb_113666,CCC1CN1C(=O)OC,2.82716,1.12274,0.89324,2.2367,77.41,-0.2519,0.035,0.2869,1372.4025,0.169507,-440.300941,-440.290973,-440.290029,-440.336357,35.115,-1885.2171310831,-1896.7369413051,-1907.9988453281,-1750.9364801731
gdb_89858,CC1CC2(C1)NC2C#N,2.74614,1.18955,0.97652,5.0189,80.79,-0.2677,0.0141,0.2819,1261.7653,0.1593,-382.051631,-382.042884,-382.04194,-382.085544,32.9,-1853.520396475,-1864.9184699511,-1875.587377969,-1725.1860208491
gdb_24486,c1cncc2c1C=CC2,3.91696,1.5894,1.13852,2.8337,84.66,-0.2376,-0.037,0.2006,1017.1855,0.128647,-363.693286,-363.687045,-363.686101,-363.723702,25.572,-1777.9450950421,-1788.2506753491,-1797.140595352,-1667.7808700201
gdb_66703,OC12C3C4N3C1C2C4=O,3.20045,1.7437,1.44173,2.4186,64.08,-0.2371,-0.0296,0.2075,882.3655,0.101405,-436.625775,-436.619353,-436.618409,-436.656379,26.101,-1462.572249331,-1470.9858900031,-1478.689817996,-1365.3849104291
gdb_105075,CC1OC1C1(CO)CO1,2.68692,1.15179,1.07331,2.5917,70.8,-0.2639,0.0695,0.3334,1226.8598,0.156808,-460.114435,-460.10508,-460.104136,-460.149271,34.349,-1780.4538760241,-1791.4697965191,-1802.138704537,-1652.5468340271
gdb_44563,N=C1OC2C3CC3OC12,3.21058,1.63563,1.46358,3.2534,68.22,-0.252,0.01,0.2619,925.8942,0.126156,-437.861207,-437.854542,-437.853597,-437.892419,26.653,-1609.965328305,-1620.003589778,-1628.892882272,-1499.788553103
gdb_44643,O=C1NC2C3COC3C12,3.07388,1.69988,1.51651,4.904,67.67,-0.2469,0.0243,0.2713,904.6021,0.126027,-437.853808,-437.847069,-437.846125,-437.884996,26.691,-1605.3223892141,-1615.314215021,-1624.204135024,-1495.1305537961
gdb_12387,CC1NCCOC1=N,2.94561,2.19576,1.33839,3.1612,69.84,-0.234,0.0231,0.2572,928.2047,0.15609,-381.129688,-381.12209,-381.121146,-381.161588,28.894,-1669.674064673,-1680.9033382281,-1690.97987775,-1548.947608163
gdb_75862,OC1C(=O)NC=C1C#C,3.50284,1.2577,0.95407,2.7934,75.36,-0.2192,-0.0407,0.1785,1146.6507,0.099969,-436.690054,-436.681746,-436.680802,-436.723018,30.858,-1502.907900342,-1510.13805904,-1517.8419870331,-1407.2014826801
gdb_29185,Cc1cc(=O)[nH]cc1O,3.09067,1.35667,0.94829,4.7868,76.64,-0.1976,-0.0323,0.1654,1173.5275,0.125101,-437.959437,-437.951257,-437.950313,-437.991918,31.24,-1671.605537375,-1680.693122713,-1689.583042716,-1562.225071094
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_76137,CC1(O)C([NH3+])C1C([O-])=O,2.25591,1.3574,1.1301,5.2064,69.03,-0.2475,0.0222,0.2697,1149.835,0.146811,-476.24169,-476.23249,-476.231546,-476.275233,34.803,-1711.7033624751,-1721.927366612,-1732.003278625,-1589.362325308
gdb_13804,NC(=O)N1CC1CO,3.17394,1.84477,1.28351,4.8609,62.07,-0.2481,0.027,0.2751,934.3344,0.131365,-417.068563,-417.060695,-417.059751,-417.100714,29.41,-1494.984344199,-1504.266457327,-1513.157004839,-1387.530330548
gdb_40422,C1OC1C12CC1CC=C2,3.9983,1.21938,1.08684,1.5177,80.49,-0.2293,0.0167,0.246,1153.544,0.160332,-385.863776,-385.856158,-385.855214,-385.896008,30.154,-1896.514803119,-1908.621961765,-1919.290869783,-1767.48577503
gdb_31223,CCc1cc[nH]c1CC,2.02252,1.36808,0.90334,1.7709,90.49,-0.1901,0.0485,0.2386,1391.12,0.194799,-367.265429,-367.255568,-367.254624,-367.301122,36.419,-2135.942117087,-2149.3074312781,-2161.755327311,-1988.9763717421
gdb_117277,CC#CCC(=O)COC,7.09085,0.54197,0.51356,3.2052,82.92,-0.2392,-0.012,0.2273,2163.1972,0.154257,-423.001314,-422.989986,-422.989042,-423.040849,36.961,-1846.145283198,-1855.923755945,-1866.592663963,-1721.442929664
gdb_29274,CC1=COC(=C1)C1CO1,5.68265,0.93218,0.84968,2.2031,78.04,-0.2168,0.0057,0.2225,1365.5006,0.135805,-421.835479,-421.827255,-421.826311,-421.868887,30.1,-1742.4249480971,-1752.374103292,-1761.8570193,-1627.248808692
gdb_126807,CCn1c(ccn1)C#C,1.99705,1.81507,1.02206,1.7679,84.98,-0.2294,-0.0176,0.2118,1162.3177,0.136419,-380.869139,-380.860553,-380.859609,-380.903095,31.65,-1739.347643961,-1749.069640898,-1758.552556906,-1624.4112129941
gdb_132974,Cn1ccc(=O)cc1F,3.23074,1.35589,0.96083,6.391,72.74,-0.22,-0.0149,0.2051,1138.2832,0.112941,-461.964885,-461.957031,-461.956087,-461.997744,28.878,-1578.464376505,-1586.867977033,-1595.164901031,-1476.093813263
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_15616,CN=C1OCCC1O,3.06805,1.89971,1.23808,2.2601,67.26,-0.2551,0.023,0.2781,978.8642,0.14261,-401.015406,-401.007301,-401.006357,-401.048432,29.056,-1610.23201963,-1620.254593378,-1629.738136895,-1496.949702387
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_62699,CC1(O)C2C3N2CC=C13,3.21114,1.66875,1.41428,0.5433,77.82,-0.2172,-0.0493,0.168,959.824,0.146684,-401.823654,-401.816064,-401.81512,-401.855006,31.19,-1722.733715677,-1733.969264322,-1744.045176335,-1599.529853635
gdb_77454,CC1C2(C)OC(=O)C12C,1.86946,1.56103,1.49049,4.3616,76.32,-0.2617,0.0081,0.2698,1098.171,0.156884,-423.046332,-423.036877,-423.035932,-423.080114,34.733,-1874.3944833601,-1885.348280464,-1896.0165609731,-1746.082070549
gdb_495,C#CCCC=O,20.3785,1.39567,1.35792,2.1557,52.99,-0.2549,-0.0302,0.2247,817.4048,0.093631,-269.20692,-269.199987,-269.199043,-269.238076,23.097,-1196.561144087,-1202.876394663,-1209.396213173,-1120.980195073
gdb_97373,CN=COC(C)C1CO1,2.53534,1.05108,0.82217,2.7695,79.96,-0.2428,0.0328,0.2755,1469.2103,0.168047,-440.258133,-440.248057,-440.247113,-440.293804,35.552,-1858.354725811,-1869.806765061,-1881.068669084,-1724.234089696
gdb_82226,CC1C2OC2C2CC1O2,2.46274,2.01195,1.48804,0.5508,72.71,-0.2434,0.0643,0.3077,949.0368,0.16118,-422.99637,-422.989213,-422.988269,-423.027586,29.276,-1843.0428787021,-1855.438691488,-1866.107599506,-1713.120277797
gdb_20760,Cc1nc(on1)C=O,7.46767,1.32801,1.13545,3.0967,59.39,-0.2888,-0.0987,0.1901,975.861,0.083192,-414.671612,-414.664582,-414.663637,-414.703282,24.047,-1246.579258968,-1252.833013662,-1259.350949645,-1165.565337032
gdb_124520,CC(C)c1conc1O,2.5781,1.37131,0.98011,2.094,73.4,-0.2532,0.001,0.2542,1217.4751,0.14723,-439.091873,-439.083089,-439.082144,-439.125659,32.814,-1754.3676993851,-1764.853374775,-1774.9286592791,-1632.435170577
gdb_97048,CN=C1COC(=O)CO1,4.26296,1.07223,0.91367,2.814,69.0,-0.264,-0.0098,0.2542,1248.9266,0.124064,-475.054686,-475.04622,-475.045276,-475.088696,29.854,-1594.6992893531,-1603.606779608,-1612.496699611,-1486.022260661
gdb_40028,C1CC11CC2OC3C2C13,3.47016,1.54928,1.45067,1.6279,77.73,-0.2194,0.0857,0.305,976.4217,0.161049,-385.839216,-385.83242,-385.831476,-385.870218,28.636,-1881.1031820791,-1893.7261531231,-1904.395061141,-1751.3023179201
gdb_6858,CC1(CCCCO1)C,3.07483,1.76597,1.55728,1.2091,77.61,-0.2401,0.0793,0.3194,972.7054,0.201118,-350.22997,-350.221674,-350.22073,-350.261781,33.187,-2029.467644985,-2043.8143832521,-2056.262906794,-1882.559630468
gdb_89375,CC12CC(O)CC1(C)O2,2.62627,1.37753,1.06707,1.255,78.27,-0.2467,0.0761,0.3227,1206.751,0.181005,-424.238259,-424.228897,-424.227952,-424.271695,36.167,-1994.4877832891,-2007.2770442181,-2019.1313167371,-1852.5872905921
gdb_68805,CC12CC1(O)C(O2)C#C,2.89578,1.32209,1.1013,2.0849,75.55,-0.2301,0.0194,0.2495,1142.2361,0.132501,-421.745769,-421.736756,-421.735812,-421.779071,34.182,-1686.1311157071,-1695.585166301,-1705.0680823091,-1570.888460348
gdb_117261,CCOC(=O)C1CCO1,4.61679,0.86183,0.81341,1.3881,72.87,-0.2467,-0.0031,0.2436,1483.7317,0.158147,-460.174694,-460.165148,-460.164204,-460.211581,32.81,-1818.2669408551,-1829.163007131,-1839.831915149,-1691.6469198171
gdb_105446,CCC1(CN=CO1)C=O,2.49863,1.43202,1.1648,1.2385,72.26,-0.2555,-0.0391,0.2164,1116.5437,0.146385,-439.112728,-439.103775,-439.102831,-439.146898,32.073,-1767.45439958,-1777.834025949,-1787.909937962,-1645.7628342281
gdb_86190,CC1CC(C)C(C)=C1C,1.84893,1.61538,1.02761,0.1911,96.08,-0.216,0.0371,0.253,1327.7967,0.227876,-352.394814,-352.384126,-352.383182,-352.430174,40.005,-2365.393920482,-2380.9065704711,-2395.133454519,-2198.4708789011
gdb_63050,CC1(C)C2CC3CC1N23,2.77999,1.57761,1.57287,1.6998,84.16,-0.2177,0.08,0.2978,1024.4447,0.195611,-367.167091,-367.159118,-367.158174,-367.198797,32.839,-2074.2341370451,-2088.7841882281,-2101.232084261,-1924.7665133171
gdb_122786,C(CO)NCC(=O)C#N,2.99977,0.82232,0.71472,4.213,70.54,-0.2477,-0.0832,0.1645,1553.8526,0.134079,-455.139976,-455.129907,-455.128962,-455.176863,34.151,-1635.948593468,-1644.73873954,-1654.221028039,-1522.3393440361
gdb_46665,O=C1CCC2C3CC12C3,2.73497,1.75176,1.31123,2.8906,79.93,-0.2283,-0.0172,0.2111,1008.8325,0.161663,-385.848262,-385.841273,-385.840329,-385.879699,28.753,-1886.779628493,-1899.2814903,-1909.950398318,-1757.251730749
gdb_106195,CCC12C3CN4C(C13)C24,3.32378,1.40823,1.38025,1.7235,80.75,-0.2192,0.076,0.2952,1056.6712,0.172654,-365.961259,-365.953815,-365.952871,-365.993196,30.082,-1945.415324471,-1958.5202224271,-1969.78212645,-1809.4636170941
gdb_39358,C1C2OCC=C3CCC123,2.83049,1.78344,1.28256,1.2616,81.81,-0.2123,0.014,0.2264,1017.1845,0.160826,-385.856106,-385.848794,-385.847849,-385.887497,29.898,-1891.7018090891,-1904.000985489,-1914.669265998,-1762.145045931
gdb_22340,CC1=CC(O)CC1=NO,3.11568,1.15095,0.87851,1.4214,80.53,-0.2251,-0.031,0.1941,1294.9086,0.146588,-439.062315,-439.053185,-439.052241,-439.096748,34.103,-1735.8197883631,-1746.088345639,-1756.164257652,-1614.293257878
gdb_21448,c1c(cn[nH]1)NC=N,5.83093,1.43606,1.15228,4.6696,67.38,-0.1994,0.019,0.2185,967.1903,0.110525,-374.916726,-374.909735,-374.908791,-374.94825,25.81,-1375.848623004,-1383.903956037,-1391.608511539,-1281.267956488
gdb_14488,OC12C3C4C1C4(O)C23,4.77789,1.82456,1.74637,1.285,60.51,-0.2208,0.0701,0.2908,766.4563,0.10555,-382.412281,-382.405805,-382.404861,-382.442299,26.47,-1381.0550651771,-1389.434820363,-1397.139375865,-1286.249750439
gdb_27122,c1coc(c1N)NC=O,3.14824,1.4103,1.01203,2.027,72.51,-0.184,-0.0006,0.1834,1108.5209,0.114263,-453.990868,-453.983004,-453.98206,-454.023421,29.685,-1542.72460141,-1551.121299339,-1559.418223337,-1439.766689744
gdb_77457,CC1C2(O)CC(=O)C12C,1.90343,1.47921,1.44086,4.037,77.46,-0.2316,-0.0044,0.2272,1106.5596,0.156239,-423.02277,-423.013038,-423.012094,-423.057021,35.657,-1859.6091163021,-1870.389093413,-1881.058001431,-1731.5910052121
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_2360,CC(C)C1COC1,4.75727,1.81425,1.4201,1.9323,66.86,-0.2416,0.071,0.3126,896.9405,0.171008,-310.904086,-310.896046,-310.895102,-310.936527,28.895,-1729.163172891,-1741.0042677211,-1751.674430757,-1605.1485692211
gdb_109936,COC1C(O)CC1(C)O,2.07626,1.44556,1.13614,1.0356,75.13,-0.2475,0.0685,0.316,1202.3948,0.179539,-461.340312,-461.330085,-461.32914,-461.375168,38.015,-1921.8511065031,-1934.096944638,-1945.951217157,-1780.585652914
gdb_100625,NC(CO)C(C#C)C#N,2.12657,1.22223,0.81316,5.0111,75.15,-0.2666,0.0047,0.2712,1354.9226,0.134443,-417.96844,-417.958565,-417.957621,-418.003479,35.67,-1664.984062407,-1673.896572734,-1683.379488742,-1550.471200015
gdb_123781,c1nc(nnn1)C2CC2,4.62039,1.20979,1.03613,3.2744,75.08,-0.2485,-0.0845,0.164,1121.0006,0.113895,-412.956821,-412.949628,-412.948684,-412.989059,26.545,-1497.160545411,-1505.9783018791,-1514.2752258771,-1393.900801916
gdb_44305,O=C1OC2C3C4C3N1C24,3.97005,1.87969,1.64666,5.0444,62.35,-0.2587,0.0064,0.2651,799.2469,0.10367,-436.652039,-436.646551,-436.645607,-436.681847,22.882,-1479.0531457071,-1488.052879785,-1495.756807778,-1381.366309641
gdb_49989,O=CC1CC11CC2CC12,3.25787,1.11089,1.02773,3.6988,82.02,-0.2412,-0.0136,0.2275,1230.0196,0.158787,-385.856812,-385.848744,-385.8478,-385.889674,31.302,-1892.144830443,-1903.969610039,-1914.638518057,-1763.5111330241
gdb_71112,OC12CC3C(C1)C3C2=O,2.61228,2.00155,1.59764,3.018,70.33,-0.2466,-0.0167,0.2299,886.4988,0.138368,-421.854828,-421.848116,-421.847172,-421.885506,28.086,-1754.5666197381,-1765.464568541,-1774.947484549,-1637.6773807631
gdb_109563,CCC1C(C)C(O)C1=O,2.59163,1.2253,0.97079,2.2302,78.7,-0.2456,-0.0239,0.2218,1300.879,0.180361,-424.239132,-424.228951,-424.228007,-424.274208,37.007,-1995.0355986461,-2007.3109297041,-2019.165829732,-1854.1642207091
gdb_67866,CC12N=COC1CC2=O,2.58556,1.7253,1.42392,3.0126,69.12,-0.2421,-0.0358,0.2063,956.1645,0.123909,-437.909291,-437.901576,-437.900632,-437.941607,29.049,-1640.138471061,-1649.517848084,-1658.407768087,-1530.654465795
gdb_15638,CCC1C=CNC1=O,3.33782,1.72956,1.20674,3.0845,69.88,-0.2154,-0.0015,0.214,999.2022,0.142785,-363.91453,-363.906653,-363.905709,-363.946992,29.141,-1683.6072745091,-1693.7735478181,-1703.257091335,-1570.2270658621
gdb_116343,OCC1COCC2CN12,2.7287,1.44405,1.14033,1.3086,74.04,-0.2214,0.0686,0.29,1122.3162,0.172594,-440.241372,-440.233046,-440.232102,-440.274305,32.11,-1847.8370474621,-1860.387227462,-1871.649131485,-1711.9982917051
gdb_53665,CC#CCCC1CC1O,4.37306,0.55871,0.52074,1.3487,88.76,-0.2366,0.0657,0.3022,2148.446,0.179974,-387.050729,-387.039868,-387.038923,-387.0896,37.774,-2013.4868732821,-2025.3361257291,-2037.190398248,-1875.2529156721
gdb_124024,C1c2c(non2)N=CN1,3.7941,1.69122,1.17837,6.8181,66.14,-0.2381,-0.0449,0.1932,937.5229,0.092861,-448.897884,-448.891548,-448.890604,-448.928927,23.982,-1323.843814629,-1331.421613313,-1338.532545301,-1232.949135979
gdb_86602,CN1CC(C2CO2)C1=O,3.67116,1.01627,0.84352,2.4415,74.9,-0.2476,0.0287,0.2763,1362.1118,0.146969,-439.080883,-439.071841,-439.070896,-439.11573,31.569,-1747.471375475,-1757.7951535431,-1767.870438047,-1626.204633716
gdb_1244,CC(O)CCC#C,6.94554,1.14114,1.03888,1.487,66.62,-0.2539,0.0595,0.3134,1119.7842,0.145642,-309.690179,-309.681525,-309.68058,-309.723169,31.127,-1595.277225142,-1604.955923958,-1614.439467475,-1484.978085685
gdb_42834,O=C1C2CC3OC3C1N2,2.64123,1.8406,1.65942,3.1143,67.6,-0.2458,-0.0094,0.2364,881.4423,0.126596,-437.857121,-437.850534,-437.849589,-437.887959,26.571,-1607.4013265311,-1617.4885337061,-1626.3778262,-1496.9898629631
gdb_133381,NC1=NOC(=N)C=C1F,3.14154,1.42527,0.98136,3.7801,67.32,-0.2253,-0.0649,0.1605,1086.0842,0.088735,-494.010366,-494.002803,-494.001859,-494.042469,28.732,-1309.795770646,-1316.603615787,-1323.714547775,-1219.705558534
gdb_86328,CC1OC(C)C1C(N)=O,2.09378,1.50038,1.15056,4.3508,75.95,-0.2362,0.0173,0.2535,1174.4116,0.169478,-440.311473,-440.30144,-440.300495,-440.346978,36.193,-1891.8260558711,-1903.3050780081,-1914.566354522,-1757.601253262
gdb_116516,OCC1CCOCCO1,2.9212,1.16203,0.90845,2.0882,75.18,-0.2504,0.0806,0.331,1311.0616,0.183791,-461.35096,-461.342132,-461.341188,-461.384536,33.613,-1928.5328223351,-1941.656545561,-1953.511445589,-1786.4641572261
gdb_131890,Cc1c(cc[nH]1)N(=O)=O,2.73443,1.61525,1.02177,6.2955,73.27,-0.2333,-0.0575,0.1758,1088.1236,0.1133,-453.915377,-453.907464,-453.90652,-453.948305,28.896,-1495.353319491,-1503.7192694791,-1512.0161934771,-1392.6307237001
gdb_14699,CCCC#CCCO,12.92833,0.51365,0.50168,1.367,81.67,-0.2414,0.0589,0.3003,2208.3182,0.174912,-348.98266,-348.972201,-348.971257,-349.020604,35.297,-1874.6210141091,-1885.8333449211,-1897.095876453,-1744.9324740611
gdb_83657,OC1C2COC2C11CN1,2.45616,1.72982,1.29805,1.3662,71.22,-0.241,0.0475,0.2885,1014.5611,0.14834,-439.008587,-439.000738,-438.999794,-439.041193,30.288,-1702.1049848111,-1713.1773811161,-1723.253293129,-1579.4319953831
gdb_37555,C1C2C3N1C21CCC=C31,4.07255,1.6052,1.35103,1.6365,83.94,-0.2161,0.023,0.2391,972.3911,0.149558,-364.689485,-364.682837,-364.681893,-364.720405,27.41,-1775.217313419,-1787.0446030511,-1797.120515064,-1651.9983911611
gdb_132546,Cc1cc(ncc1C)F,3.0512,1.30653,0.92525,3.7522,78.11,-0.2452,-0.0229,0.2223,1214.3007,0.135945,-426.055264,-426.047099,-426.046155,-426.087889,30.778,-1771.511245265,-1781.497423491,-1790.980339499,-1655.878906817
gdb_111853,CCC1C2OCCC12C,2.28748,1.37609,1.08875,1.4798,85.63,-0.2298,0.0882,0.318,1269.4256,0.205886,-388.288466,-388.27899,-388.278046,-388.322943,35.804,-2162.3263605011,-2176.8218184011,-2189.862710439,-2007.9641665731
gdb_84879,CC1C=CCOC1(C)C,2.0541,1.75388,1.32064,1.068,86.59,-0.2393,0.0257,0.265,1126.394,0.20535,-388.308166,-388.298883,-388.297939,-388.341111,37.161,-2174.6882878011,-2189.3048549381,-2202.345746976,-2019.3647500851
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_123290,C#Cc1cn[nH]c1C#C,1.97662,1.89405,0.96723,1.9178,83.9,-0.2276,-0.038,0.1896,1122.0987,0.089312,-378.431452,-378.423639,-378.422695,-378.463793,29.48,-1465.380352106,-1472.033202524,-1479.144134512,-1376.1724176481
gdb_53944,CC(O)(C(N)=[NH2+])C([O-])=O,1.78858,1.23385,1.03991,1.3052,67.73,-0.1796,0.0384,0.2181,1266.8055,0.131932,-492.337307,-492.325776,-492.324832,-492.375667,38.663,-1623.0997191841,-1630.971819589,-1640.454735597,-1510.1587668371
gdb_26164,CC(O)C1=C(O)NC=N1,2.61668,1.52073,0.99418,1.8356,70.65,-0.1939,0.0433,0.2373,1152.1535,0.13702,-455.184414,-455.175964,-455.17502,-455.21753,32.184,-1663.8338384101,-1673.639921553,-1683.122837561,-1547.8582525391
gdb_18217,O=CC1C=CC2CC12,4.40063,1.62977,1.34911,3.0169,70.27,-0.2408,-0.0246,0.2162,907.7903,0.131258,-346.606277,-346.599434,-346.59849,-346.637773,26.065,-1639.12253399,-1649.04972637,-1657.940273882,-1532.129739454
gdb_35128,C#CC1CC(O1)C1CN1,5.30972,0.89394,0.85841,1.8504,78.47,-0.2442,0.0148,0.259,1366.1051,0.147246,-401.862007,-401.853397,-401.852453,-401.896144,31.822,-1746.8005683541,-1757.396057819,-1767.471969832,-1625.3443188771
gdb_120624,CCC1(C)CN1CCO,3.23068,0.83039,0.77491,2.1471,86.87,-0.2267,0.0814,0.308,1624.8587,0.215437,-405.521461,-405.510562,-405.509617,-405.55813,39.963,-2159.586028698,-2174.0764665261,-2187.70972706,-1999.6057466931
gdb_46897,N=C1CCC2OC2CO1,3.23138,1.38137,1.05477,1.5071,72.56,-0.2621,0.012,0.274,1117.5753,0.149473,-439.072422,-439.064753,-439.063809,-439.104823,29.688,-1742.1620218261,-1753.347369751,-1763.423281764,-1619.360393053
gdb_5288,CC(=O)c1cc[nH]c1,4.83351,1.54384,1.17867,5.1452,69.62,-0.2246,-0.0209,0.2037,971.3418,0.119905,-362.726609,-362.719213,-362.718269,-362.758588,27.15,-1566.0277756341,-1574.718775284,-1583.016326791,-1465.715441912
gdb_34102,N#CC12CCC3C(O1)C23,3.4965,1.54634,1.32728,4.6117,71.7,-0.2531,0.0011,0.2542,963.5142,0.126013,-400.726211,-400.719386,-400.718441,-400.757336,27.247,-1661.929976104,-1671.868463646,-1680.75775614,-1551.954631291
gdb_68560,CC12OC(C=C1)C2C#C,2.59208,1.61246,1.35896,1.2914,77.69,-0.2388,-0.0063,0.2325,1013.584,0.13416,-384.611442,-384.603461,-384.602517,-384.643533,31.693,-1738.5155670271,-1748.617834418,-1758.100750426,-1622.769021941
gdb_42186,O=C(C#C)C12CN(C1)C2,3.12773,1.30247,1.06777,2.4886,76.04,-0.2328,-0.0696,0.1631,1123.8331,0.123641,-400.63682,-400.628823,-400.627879,-400.670259,29.724,-1605.8363190851,-1615.039366079,-1623.929286082,-1497.3130300981
gdb_104465,C1C(COCO1)(CO)O,3.18665,1.22648,1.09925,1.5718,66.47,-0.2578,0.071,0.3288,1149.0133,0.159971,-497.292123,-497.283599,-497.282654,-497.32494,32.952,-1755.2788424531,-1766.815595418,-1777.483875927,-1625.8488361131
gdb_65240,CC1(CO1)C1NCC1=O,2.58849,1.48621,1.1514,3.5205,72.27,-0.2454,-0.0274,0.2179,1108.5177,0.145841,-439.055616,-439.046826,-439.045882,-439.089592,32.415,-1731.616105572,-1742.098015908,-1752.173927921,-1609.802803474
gdb_18249,CCC1C=CC2NC12,4.2111,1.57611,1.30443,1.4465,76.14,-0.2295,0.0143,0.2438,995.3698,0.16712,-327.909466,-327.901987,-327.901042,-327.941233,29.052,-1816.7628017821,-1828.9565566701,-1839.625464688,-1689.8315362801
gdb_632,NC(=O)C1CO1,7.51963,2.90459,2.40633,2.4867,42.9,-0.2507,0.012,0.2627,523.6706,0.084825,-322.435505,-322.429655,-322.42871,-322.464827,20.679,-1054.720264745,-1060.825299806,-1066.751494802,-984.10981452
gdb_6206,CC1=CC(C)(O)CC1,3.62386,1.46119,1.33844,1.3668,77.76,-0.2335,0.0225,0.256,1045.3818,0.175792,-349.031028,-349.022185,-349.021241,-349.063856,33.597,-1904.972369421,-1917.198754777,-1928.461286309,-1772.073493329
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_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_94725,CC12COC1C(O)CC2,2.66782,1.50532,1.24668,2.7472,76.91,-0.2445,0.0596,0.3041,1100.3872,0.183726,-424.228432,-424.220094,-424.21915,-424.260945,33.172,-1988.3212523461,-2001.7530824911,-2013.607982519,-1845.841568842
gdb_20490,C1OCC2=C1ON=N2,3.54787,1.89804,1.26236,2.5649,64.27,-0.2442,-0.0738,0.1704,870.0836,0.083722,-414.646368,-414.639451,-414.638507,-414.678048,23.95,-1230.7384217721,-1237.0630849831,-1243.581648475,-1149.7307749261
gdb_68108,CC12CC(C1)(C2)C1CC1,4.27497,0.99846,0.98633,0.0776,90.92,-0.2616,0.0929,0.3544,1351.3628,0.206247,-351.104662,-351.095968,-351.095024,-351.137995,34.721,-2183.6635490281,-2198.6503464751,-2211.691238513,-2028.839508476
gdb_84851,OC1C=CCC2CC1O2,2.49615,1.80645,1.35365,2.4917,75.67,-0.2464,0.0142,0.2606,1002.3652,0.161696,-423.018273,-423.010836,-423.009892,-423.049912,30.129,-1856.7872083291,-1869.0073185951,-1879.676226613,-1727.130043731
gdb_132764,Cc1c(ccnc1F)F,2.34843,1.77346,1.01676,1.862,66.98,-0.2595,-0.0249,0.2345,1054.2895,0.100309,-486.009306,-486.001716,-486.000772,-486.042213,27.723,-1509.779123892,-1517.4598340521,-1525.163762045,-1414.2113857191
gdb_55672,CC(=O)CN(C=O)C=O,3.055,1.00041,0.86596,7.47,68.33,-0.2529,-0.0445,0.2084,1347.5992,0.120339,-475.074298,-475.064421,-475.063477,-475.110748,32.881,-1607.0059958611,-1615.028070917,-1623.91799092,-1499.860089129
gdb_74375,CC1=CC(CCC1)C=O,2.69599,1.11184,0.83489,3.308,87.09,-0.2369,-0.0215,0.2155,1408.372,0.182635,-387.129006,-387.119874,-387.11893,-387.163494,34.047,-2062.6063952751,-2075.5406107831,-2087.395510811,-1921.6220657181
gdb_91479,OC1CC2CC1(O2)C#C,2.68284,1.68326,1.26572,2.0376,74.33,-0.2472,0.0156,0.2628,1010.7801,0.1358,-421.767422,-421.759731,-421.758787,-421.799302,30.919,-1699.7185680841,-1710.002185576,-1719.485101584,-1583.5835949271
gdb_112628,OCC1CC(O)(CO)C1,2.99603,0.93948,0.8554,1.7453,74.65,-0.2557,0.0635,0.3192,1422.662,0.180782,-461.339735,-461.329713,-461.328769,-461.374673,37.477,-1921.4890338101,-1933.8635112901,-1945.7184113181,-1780.275035959
gdb_84390,NC1C=CC(O)C1C#N,2.1996,1.75178,1.14726,4.2531,73.12,-0.2524,-0.0081,0.2443,1070.5112,0.137146,-418.018262,-418.009763,-418.008819,-418.05131,32.204,-1696.247815805,-1706.0237785161,-1715.506694524,-1580.485582994
gdb_117038,CCC(=O)C(=O)CCO,4.49532,0.69802,0.61323,1.3576,73.07,-0.2398,-0.0817,0.1581,1804.7167,0.154871,-460.192909,-460.181956,-460.181012,-460.230885,36.862,-1829.6970172901,-1839.7101784031,-1850.3790864211,-1703.760353553
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_74797,CC1=CC2CCOC1O2,2.67989,1.71166,1.51035,2.2133,75.03,-0.2454,0.0088,0.2542,981.5352,0.161532,-423.037577,-423.03017,-423.029226,-423.069103,29.75,-1868.9006420651,-1881.1395776011,-1891.808485619,-1739.1725689501
gdb_2774,CN=C1OCC1N,4.94087,2.02076,1.54015,0.8448,60.2,-0.2412,0.0239,0.2651,807.3154,0.125535,-341.818686,-341.811117,-341.810173,-341.850638,26.145,-1378.708181517,-1387.289367092,-1395.587546108,-1280.512435652
gdb_20169,C1C2COC3CN1C23,3.40973,2.81801,2.04408,1.2037,66.18,-0.2152,0.0708,0.286,713.0748,0.145406,-363.815695,-363.809832,-363.808887,-363.845653,23.747,-1621.5874224941,-1633.017498929,-1642.500414937,-1506.635931311
gdb_93427,OC1CCC(=O)C=CC1,3.02329,1.18573,0.88645,3.7662,79.26,-0.2403,-0.0512,0.1891,1280.2902,0.160153,-423.054806,-423.04629,-423.045346,-423.088351,32.417,-1879.711994626,-1891.255022681,-1901.923930699,-1751.2508621821
gdb_94335,CC1OCC11NC1C#C,2.72465,1.23247,1.07472,1.5846,78.79,-0.2461,0.0259,0.272,1193.3152,0.145552,-401.865811,-401.856816,-401.855872,-401.899765,33.415,-1749.1876125901,-1759.54151109,-1769.617423103,-1627.616528966
gdb_93395,OC1COC(=O)C2OC12,2.88472,1.62206,1.23745,3.8008,60.74,-0.2779,-0.0279,0.25,979.6948,0.113258,-494.903527,-494.89613,-494.895186,-494.935697,27.934,-1512.1165949171,-1520.8063395491,-1529.103263547,-1409.0225137981
gdb_65449,CC1(OC1CC=O)C#N,4.05595,0.79598,0.73597,3.2498,71.98,-0.2679,-0.0445,0.2234,1498.8893,0.120721,-437.884309,-437.87477,-437.873826,-437.919983,32.704,-1624.462041223,-1632.69684183,-1641.586761833,-1517.0852111791
gdb_133383,c1c(c(=O)onc1N)F,3.10569,1.42531,0.97812,6.0394,61.72,-0.2472,-0.0786,0.1686,1073.863,0.076789,-513.907807,-513.900472,-513.899527,-513.939706,27.488,-1257.7100136101,-1263.7723780591,-1270.2896865331,-1174.229353795
gdb_39846,C1NC11C2OC2C2OC12,2.99508,1.76821,1.40193,2.6283,67.51,-0.2545,0.0466,0.3011,927.9152,0.125281,-437.808051,-437.801374,-437.80043,-437.839023,26.912,-1576.609459901,-1586.640191266,-1595.530111269,-1466.282082539
gdb_107060,CCC12CCC(O)C1N2,3.7553,1.05904,0.94137,2.8631,81.67,-0.2396,0.0675,0.3071,1335.2419,0.195183,-404.342934,-404.333792,-404.332848,-404.376652,35.308,-2047.9013493691,-2061.7172150221,-2074.165111055,-1899.4402500771
gdb_1624,CC(O)C(O)C#N,3.8867,2.10964,1.45031,3.9552,54.07,-0.2801,0.0095,0.2896,806.9968,0.111283,-361.716705,-361.708538,-361.707594,-361.748927,28.583,-1326.985124683,-1334.302507132,-1342.007690143,-1235.696370381
gdb_98059,CNC(=N)C(=O)C(=N)N,3.53392,1.04139,0.80965,3.7825,74.17,-0.2185,-0.0837,0.1348,1382.4621,0.135511,-451.350673,-451.340618,-451.339674,-451.386676,35.322,-1607.287747402,-1616.086051091,-1625.568967099,-1492.763589848
gdb_38314,C1C2CC1C1CCCC21,3.2777,1.52967,1.33963,0.0628,87.79,-0.2889,0.0854,0.3743,1066.3702,0.211326,-351.165382,-351.158549,-351.157605,-351.196218,29.966,-2221.7658955081,-2237.9204872041,-2250.961379242,-2065.374964983
gdb_33001,CCNc1ncncn1,4.27731,1.06561,0.91928,2.8416,78.31,-0.2406,-0.0331,0.2075,1279.5187,0.139117,-414.257069,-414.248915,-414.247971,-414.290856,29.424,-1685.226247729,-1695.218073536,-1704.700989544,-1569.567553903
gdb_51111,N=COC12CC1N1CC21,4.47301,1.04811,0.98149,3.7424,74.41,-0.2352,0.0132,0.2483,1223.8121,0.135258,-417.901366,-417.893512,-417.892568,-417.934368,29.885,-1622.894523741,-1633.075229757,-1642.558145765,-1507.103425516
gdb_85020,CC1NC(=O)N(C)C1=N,2.33295,1.69978,1.06288,1.0731,74.88,-0.2425,0.0085,0.251,1133.2918,0.148685,-435.341336,-435.332256,-435.331312,-435.375224,33.0,-1750.032867213,-1760.33217243,-1770.4080844431,-1627.804154157
gdb_49119,C1C(=CC(=O)C1=O)C=O,3.60989,1.11586,0.85685,3.0321,69.75,-0.2484,-0.1302,0.1183,1219.7193,0.087865,-456.610246,-456.602475,-456.601531,-456.643262,27.533,-1465.0986005651,-1471.777178852,-1478.88811084,-1376.162377504
gdb_41853,C1CC2OC(CC=C2)O1,2.39772,2.04667,1.6271,1.8597,74.59,-0.2412,0.0164,0.2576,921.8641,0.163007,-423.042876,-423.036046,-423.035102,-423.07375,28.426,-1872.225812256,-1884.826820485,-1895.495728503,-1742.088603273
gdb_108960,OCC1=CC2C(O)C2C1,2.9561,1.23523,1.128,2.8585,77.34,-0.2192,0.0054,0.2245,1163.1839,0.159437,-423.010592,-423.001995,-423.001051,-423.044092,32.846,-1851.9673117,-1863.4595115261,-1874.128419544,-1723.4779413511
gdb_112570,CCC1CC(C)(O)C=C1,3.59415,0.90641,0.87235,1.2897,88.01,-0.2423,0.0213,0.2636,1490.3511,0.204596,-388.311968,-388.302013,-388.301068,-388.34667,38.121,-2177.074077019,-2191.2689581081,-2204.309222637,-2022.8530726161
gdb_29297,OC1=CNC(=C1)C1CO1,5.62921,0.93148,0.84332,1.6626,73.74,-0.1869,0.0284,0.2152,1317.9361,0.124853,-437.889571,-437.881453,-437.880509,-437.922493,30.432,-1627.763993581,-1636.8904844771,-1645.78040448,-1518.660258769
gdb_121212,CCOC1CCC1C=O,2.33996,1.06389,0.79268,3.8477,80.56,-0.2411,-0.0145,0.2266,1499.1732,0.18035,-424.219441,-424.209489,-424.208545,-424.2556,35.198,-1982.6793189271,-1995.0983495461,-2006.953249574,-1842.487533237
gdb_7240,C(=O)NC(=N)C(=O)N,4.89786,1.34037,1.05237,1.6981,57.54,-0.2607,-0.0564,0.2043,1022.3411,0.09648,-431.991629,-431.983893,-431.982949,-432.024012,27.453,-1298.446015363,-1305.144673938,-1312.256233435,-1210.8859195391
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_10203,OCCC(CO)C#C,3.19763,1.07219,0.83495,0.8523,70.3,-0.2607,0.0439,0.3046,1333.5345,0.15116,-384.893254,-384.88348,-384.882536,-384.928301,34.403,-1682.1847116061,-1692.0491530861,-1702.125692608,-1563.793216085
gdb_35491,N#CC1NC2CC3C2C13,3.18584,1.53261,1.45761,5.0451,74.27,-0.2486,0.0295,0.2781,953.7104,0.139483,-380.847062,-380.840288,-380.839343,-380.87826,27.396,-1725.494127768,-1736.353171013,-1745.835459512,-1608.827026979
gdb_28347,Cc1ccc([nH]c1=O)O,3.17383,1.35548,0.95538,3.0975,77.48,-0.2,-0.0212,0.1788,1173.7912,0.124643,-437.96788,-437.959374,-437.958429,-438.001087,31.372,-1676.9035958621,-1685.7866132661,-1694.6759057601,-1567.978701115
gdb_80750,CC1C2CN(CC12)C=O,3.0131,1.21027,1.15469,4.1271,79.75,-0.2356,0.0267,0.2623,1170.6927,0.172599,-403.175087,-403.166565,-403.16562,-403.208573,31.909,-1942.9184661601,-1955.3462819051,-1966.607558419,-1807.682746552
gdb_130839,C#Cc1cn[nH]c1C=O,2.34907,1.56543,0.93941,1.6609,77.99,-0.2497,-0.078,0.1717,1139.2474,0.089929,-415.612401,-415.604783,-415.603838,-415.644802,27.857,-1442.251625384,-1449.026212548,-1456.136517027,-1352.8253177941
gdb_40933,C1OC2C1OC21COC1,3.87392,1.34294,1.21206,2.4769,67.46,-0.2492,0.0484,0.2975,1040.5995,0.136069,-458.88781,-458.880512,-458.879568,-458.919982,27.636,-1638.5872688131,-1649.116869833,-1658.599785841,-1522.379504612
gdb_123041,OCCOCC1CC1O,4.50968,0.623,0.5877,2.9006,76.71,-0.2552,0.0745,0.3297,1905.9117,0.180791,-461.323478,-461.313207,-461.312263,-461.360202,36.671,-1911.2876199971,-1923.505847736,-1935.360747764,-1771.19435322
gdb_1728,C1C(CO1)(CO)O,4.56831,2.07052,1.87411,3.1841,52.85,-0.2457,0.0523,0.298,722.7479,0.124179,-382.756764,-382.749474,-382.748529,-382.788041,26.438,-1364.050826295,-1372.8070868811,-1381.104638388,-1265.5356783491
gdb_121125,COCC1COC(C)C1,3.75777,0.80216,0.77291,1.5901,83.03,-0.2471,0.0846,0.3317,1623.0748,0.205513,-425.428792,-425.418866,-425.417921,-425.46457,36.04,-2113.706335672,-2127.9187870131,-2140.959051542,-1959.9045072811
gdb_30007,Cn1cnc2c1ocn2,3.46227,1.75592,1.17369,5.256,68.77,-0.2163,0.0007,0.217,969.8771,0.103875,-432.890867,-432.883925,-432.882981,-432.922619,25.478,-1468.04475532,-1476.131463803,-1483.835391796,-1371.217606584
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_93305,OC1COC(=N)C11CC1,2.10116,1.91694,1.26287,3.8945,73.49,-0.2496,0.0274,0.2769,1038.4518,0.148471,-439.089409,-439.081231,-439.080287,-439.122209,31.405,-1752.821517209,-1763.687463053,-1773.763375066,-1630.270264527
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_39096,C1C2CCC11OCOC21,3.39221,1.71349,1.46643,1.0555,73.6,-0.2463,0.0882,0.3345,942.7924,0.162514,-423.002005,-422.995247,-422.994303,-423.033342,27.723,-1846.5788919171,-1859.2250807941,-1869.8939888121,-1716.7322196011
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_121771,CCCCC(C#C)C#N,2.78735,0.75363,0.61718,3.7635,86.08,-0.2835,0.0148,0.2983,1819.5128,0.168416,-365.99919,-365.988565,-365.987621,-366.035832,37.419,-1969.2173683501,-1980.3261601771,-1991.5880642,-1836.2180908181
gdb_67260,CC12C3CC1C1C3OC21,2.64071,2.16276,1.70852,1.7275,77.11,-0.2338,0.0818,0.3156,885.1447,0.161569,-385.838197,-385.831681,-385.830737,-385.868629,27.847,-1880.463750408,-1893.2624239721,-1903.93133199,-1750.3052061191
gdb_79321,CC1C2CC3N1C23C=O,3.52805,1.25106,1.17841,3.0523,78.11,-0.247,-0.0295,0.2175,1114.6997,0.147568,-401.896921,-401.889029,-401.888085,-401.929468,30.08,-1768.7094175801,-1779.7554585071,-1789.83137052,-1646.2554287931
gdb_17608,C1CN1C(=O)C(=O)N,3.90639,1.70359,1.22524,0.9854,60.41,-0.2399,-0.0432,0.1967,934.8667,0.107044,-415.886825,-415.878918,-415.877974,-415.919513,27.972,-1381.284733471,-1388.76526826,-1396.469823762,-1287.538653925
gdb_121718,C(CO)NC(=N)NC=O,2.5654,0.99282,0.80213,4.094,72.57,-0.231,-0.0206,0.2104,1435.9568,0.147845,-472.433084,-472.423333,-472.422389,-472.468803,34.632,-1670.929710182,-1680.8073293511,-1690.883241364,-1549.593942433
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_1030,c1coc(n1)C=O,8.58513,2.10593,1.6911,4.3222,52.75,-0.2688,-0.0791,0.1897,660.3451,0.067721,-359.345792,-359.340374,-359.339429,-359.375205,18.814,-1094.919118794,-1100.407312508,-1105.73988399,-1028.609615255
gdb_22850,C1COCOCC1=NO,3.19383,1.218,0.94761,0.4353,72.24,-0.2468,0.0006,0.2474,1216.6614,0.148436,-476.173199,-476.164912,-476.163968,-476.206186,31.418,-1668.7246435561,-1679.5215634101,-1689.597475423,-1546.034711385
gdb_23216,ON=C1C2CC(O2)C1=O,3.0429,1.53007,1.19325,2.7791,67.13,-0.2338,-0.0682,0.1657,1001.5855,0.100904,-473.751365,-473.744214,-473.743269,-473.783079,27.348,-1404.7052518781,-1412.6608109801,-1420.364111464,-1307.958424294
gdb_91447,CC1CC2CC1(C)C2=O,2.34835,1.67718,1.30261,2.8745,81.96,-0.2278,0.0013,0.2291,1083.9093,0.182933,-387.109887,-387.101247,-387.100302,-387.142595,33.852,-2050.6090507041,-2063.8520006401,-2075.706273159,-1908.507755127
gdb_64389,CC1(C)OCOC1C#N,2.29938,1.63245,1.2578,3.8931,71.42,-0.2724,0.0137,0.2862,1063.4955,0.146349,-439.102313,-439.093226,-439.092282,-439.136163,33.073,-1760.9188933451,-1771.214433508,-1781.290345521,-1639.026525113
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_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_90979,CC1CC2C3CC2C13C,2.56741,1.8029,1.30694,0.1847,89.01,-0.2756,0.0909,0.3665,1079.654,0.207459,-351.132722,-351.124617,-351.123673,-351.164725,33.511,-2201.271451568,-2216.6278518161,-2229.668743854,-2045.612824046
gdb_10722,CC(C)C1(CO)CN1,3.19866,1.49511,1.25597,3.0043,73.76,-0.2428,0.0609,0.3037,1070.2851,0.188421,-366.238501,-366.229444,-366.2285,-366.271707,34.456,-1886.21675292,-1899.1967765851,-1911.052304122,-1746.561487425
gdb_95024,CC1OCC2C3OC3C12,2.6578,1.83881,1.43091,2.5702,73.04,-0.2394,0.0693,0.3086,967.3269,0.160556,-422.984461,-422.97701,-422.976066,-423.016374,29.556,-1835.5698740211,-1847.7811991611,-1858.450107179,-1706.084646889
gdb_50516,C1CN(C=C1C=O)C=O,4.2182,0.93739,0.7743,3.1188,82.36,-0.2343,-0.0638,0.1705,1381.3078,0.124721,-437.940303,-437.931906,-437.930962,-437.974699,29.215,-1659.598780169,-1668.550196054,-1677.440116057,-1551.419993623
gdb_16500,CC12CN1C1CC2C1,3.58718,2.3153,1.95402,1.44,74.27,-0.2257,0.0988,0.3245,787.1226,0.168083,-327.875645,-327.869207,-327.868263,-327.90564,27.25,-1795.539819893,-1808.3868116501,-1819.056347177,-1667.496608443
gdb_77527,CC1C2(C)CCC1(C)O2,2.21385,1.58024,1.40568,1.5664,85.07,-0.2362,0.0834,0.3196,1125.9911,0.204866,-388.299756,-388.290449,-388.289505,-388.332787,36.885,-2169.4109371111,-2184.0124440321,-2197.05333607,-2014.1413651691
gdb_115727,CCC1OCC1C1CC1,2.73828,1.05095,0.82348,1.7909,86.06,-0.2391,0.0869,0.326,1484.0823,0.205588,-388.263069,-388.253402,-388.252458,-388.298686,35.599,-2146.389514428,-2160.765118109,-2173.806010147,-1992.74268076
gdb_68787,CC12CC1(O)C(C)(O)C2,2.37615,1.44273,1.3264,2.1428,79.16,-0.2174,0.0642,0.2816,1125.1063,0.179854,-424.206521,-424.196801,-424.195857,-424.240005,37.881,-1974.5719026471,-1987.136515354,-1998.991415382,-1832.701530382
gdb_14791,CCCCCOCC,11.1285,0.52271,0.51033,0.8504,84.3,-0.2476,0.0901,0.3377,2265.0769,0.221386,-351.413073,-351.402189,-351.401245,-351.449978,37.482,-2144.023805498,-2158.5236559611,-2172.158171513,-1986.941360055
gdb_38488,C1C2CC34CC3(CC4)N12,3.23617,1.69527,1.55593,1.3173,80.87,-0.2109,0.0722,0.2831,953.8385,0.173476,-365.943782,-365.936897,-365.935953,-365.974482,29.549,-1934.4483496781,-1947.9040251651,-1959.165929188,-1797.7204136681
gdb_70401,NC12CC1CC2(N)C#N,2.40918,1.54475,1.36383,3.7602,75.9,-0.2428,0.0247,0.2676,1037.3788,0.148528,-398.100819,-398.092133,-398.091189,-398.133504,33.865,-1735.782137823,-1746.329309095,-1756.405221108,-1613.0545551121
gdb_86123,CC1CC(C)=CCC=C1,1.99713,1.67228,1.06953,0.2851,93.05,-0.2249,0.0278,0.2527,1242.0729,0.20642,-351.174665,-351.16528,-351.164336,-351.208779,36.2,-2227.591061555,-2242.1442502831,-2255.185142321,-2073.2571055321
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_28133,c1nc2c(o1)N=C(C2)N,5.15653,1.3107,1.05235,3.8718,71.28,-0.1907,-0.012,0.1787,1052.5433,0.103816,-432.9005,-432.893671,-432.892727,-432.931511,26.662,-1474.089549517,-1482.247166517,-1489.95109451,-1376.797416612
gdb_92572,CC1CN2CCN=C2O1,3.80837,1.34942,1.11937,4.1269,76.9,-0.2142,0.058,0.2722,1127.845,0.162497,-419.235159,-419.227524,-419.22658,-419.267306,29.462,-1832.0100154641,-1844.1052514391,-1854.774159457,-1702.3114352721
gdb_114620,CCC1CC2CC12CC,2.11615,1.27139,0.93477,0.2994,92.87,-0.2402,0.0807,0.3209,1419.7346,0.228548,-352.341776,-352.331721,-352.330777,-352.376785,38.282,-2332.11209814,-2348.0219613261,-2362.248845374,-2164.9688009
gdb_93606,CC1OCC(C#N)=C1C,2.83709,1.27041,0.93594,3.7219,82.32,-0.2504,-0.0428,0.2077,1247.6149,0.146828,-401.985323,-401.976132,-401.975188,-402.019517,32.957,-1824.1824681981,-1834.413374934,-1844.489286947,-1702.761986734
gdb_19591,CN1C2CC1C1OC21,3.00862,2.89403,2.08912,1.5634,66.95,-0.2054,0.0797,0.2851,726.5391,0.143495,-363.784421,-363.77803,-363.777086,-363.814762,25.727,-1601.962706028,-1613.061457711,-1622.545001228,-1487.251550792
gdb_45465,N=C1OC2CCC2C=C1,3.38788,1.47334,1.19324,4.162,80.54,-0.246,-0.0347,0.2112,1058.2886,0.150594,-401.958499,-401.9513,-401.950356,-401.99028,28.679,-1807.350166782,-1818.831071446,-1828.906983459,-1684.415506101
gdb_84264,CN1C=C2CCC2C1=O,3.25859,1.4595,1.08141,3.0367,81.2,-0.2011,-0.004,0.1972,1121.6855,0.148944,-401.961143,-401.953167,-401.952223,-401.993666,30.197,-1809.009300578,-1820.0026307491,-1830.078542762,-1686.5402515751
gdb_131814,c1nc(no1)CCCO,5.72117,0.66841,0.63721,1.5639,70.05,-0.2698,-0.023,0.2468,1702.4841,0.136209,-455.142292,-455.133525,-455.132581,-455.177301,30.404,-1637.401904312,-1647.0090671021,-1656.4919831101,-1522.614192978
gdb_60841,CC(C=O)C1(C)CN1C,1.94409,1.48642,1.20582,3.1343,82.87,-0.2218,-0.0265,0.1953,1204.5907,0.1906,-404.330943,-404.320406,-404.319461,-404.366156,38.457,-2040.3768889501,-2053.317379548,-2065.764648072,-1892.853915613
gdb_61244,CC1NC1C(N)CC#N,3.24686,0.83233,0.78421,6.425,80.41,-0.2504,0.0408,0.2912,1528.6912,0.170872,-399.314102,-399.304049,-399.303105,-399.34971,36.221,-1869.276519956,-1880.7429919131,-1892.004895936,-1735.01218428
gdb_10387,C1COC1(C=O)C=O,2.64601,2.10074,1.46402,2.8029,58.97,-0.248,-0.0605,0.1876,862.8233,0.10427,-419.66279,-419.654842,-419.653898,-419.696012,26.909,-1401.575864495,-1409.031298924,-1416.735854426,-1308.5250649211
gdb_62143,NC(CNC=O)CC#N,4.61079,0.71988,0.68123,5.8752,73.96,-0.2478,0.0078,0.2556,1608.5584,0.147522,-435.299723,-435.289607,-435.288663,-435.335839,34.987,-1723.920335196,-1733.569541089,-1743.645453102,-1603.089712192
gdb_127355,Cn1cnc2c1onc2,3.39331,1.74484,1.16077,4.0637,69.42,-0.2307,-0.011,0.2197,977.5138,0.103468,-432.859821,-432.85285,-432.851906,-432.891695,25.61,-1448.563110906,-1456.631621628,-1464.335549621,-1351.812518268
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_88315,CC1CC1C(=O)NC=N,3.18403,0.97021,0.92119,4.9346,79.8,-0.2357,-0.0144,0.2213,1372.3133,0.158729,-419.221838,-419.212184,-419.21124,-419.258053,34.353,-1823.6509680751,-1834.479263379,-1845.148171397,-1696.5050944951
gdb_92249,CC1OC2CN3CCC123,2.70596,1.67635,1.38728,2.1643,78.44,-0.2169,0.0701,0.287,1026.6279,0.171675,-403.082976,-403.075199,-403.074255,-403.115027,30.88,-1885.117984661,-1898.013294611,-1909.275198634,-1748.981789638
gdb_121085,OCCC1OCC(=O)O1,3.434,0.90802,0.78655,2.1937,65.06,-0.2758,0.0021,0.2778,1427.9583,0.135062,-496.130862,-496.121915,-496.120971,-496.166038,31.176,-1654.4287335181,-1663.9229446881,-1673.4058606961,-1539.849982681
gdb_40492,C1CC1C12CC3CC1N23,4.25415,1.20797,1.15207,1.6389,82.49,-0.2321,0.0869,0.3189,1148.2916,0.172853,-365.941676,-365.934233,-365.933289,-365.973959,29.942,-1933.126815724,-1946.2323411891,-1957.494245212,-1797.3922264611
gdb_121035,CCCC1CNC(=O)N1,3.14522,0.90217,0.79027,4.086,79.24,-0.2427,0.0625,0.3053,1528.0258,0.184543,-420.469046,-420.45976,-420.458815,-420.50367,34.486,-1978.433593033,-1991.2699171371,-2003.1241896561,-1836.918390862
gdb_15546,CC1C=CCN1C=O,3.28675,1.84558,1.27756,4.0551,71.03,-0.2362,0.0055,0.2418,952.2258,0.142844,-363.901392,-363.89371,-363.892766,-363.933608,28.204,-1675.363061267,-1685.6516988311,-1695.135242348,-1561.8284854061
gdb_93508,CC1COC(=N)CC1C,2.70602,1.3187,1.05352,3.3301,83.34,-0.2518,0.0246,0.2764,1234.0212,0.19558,-404.379079,-404.369953,-404.369008,-404.412679,35.125,-2070.582662174,-2084.408567971,-2096.855836495,-1922.04751682
gdb_55884,NC(=O)CC1CC1C#N,3.31874,0.89804,0.76232,2.1004,73.5,-0.2573,0.0217,0.279,1447.8104,0.135413,-418.048206,-418.038727,-418.037783,-418.084152,33.404,-1715.037945301,-1724.198949192,-1733.6818652,-1601.094233572
gdb_75905,CC1C(=N)OCC11CN1,2.74298,1.43863,1.17845,2.7631,76.41,-0.2531,0.0251,0.2782,1110.0233,0.160723,-419.202485,-419.19414,-419.193196,-419.235525,31.852,-1811.5067863981,-1823.156490983,-1833.825399001,-1682.368571743
gdb_38464,C1C2CC34CC(O3)C1C24,2.93952,2.24751,1.80527,1.4381,79.18,-0.2267,0.0635,0.2902,840.7945,0.161788,-385.77364,-385.767701,-385.766757,-385.803337,27.073,-1839.9536518951,-1853.1143981521,-1863.78330617,-1709.3338884911
gdb_60278,CC(O)CC1CCOC1,3.76618,0.77856,0.75031,2.859,81.92,-0.2369,0.0663,0.3032,1635.3749,0.205515,-425.434345,-425.424266,-425.423322,-425.470475,36.66,-2117.1908931491,-2131.307335613,-2144.348227651,-1963.6099479261
gdb_27092,Cc1cc[nH]c1CC=O,2.8437,1.21235,0.90479,1.1769,81.96,-0.2032,-0.0266,0.1766,1279.9222,0.147207,-402.002428,-401.993238,-401.992293,-402.037992,32.559,-1834.9160096431,-1845.1475438881,-1855.222828392,-1714.355215509
gdb_120752,CCCC1CC1N1CC1,3.35116,0.76427,0.68081,1.0802,91.87,-0.231,0.0875,0.3185,1783.4065,0.216623,-368.37209,-368.362006,-368.361062,-368.408037,37.323,-2202.5302346221,-2217.5327197941,-2231.166607837,-2042.3529147911
gdb_120498,CC1CC(CCO)C=C1,4.51709,0.70376,0.65448,1.3605,88.61,-0.2366,0.0249,0.2615,1785.4387,0.205653,-388.302878,-388.292946,-388.292002,-388.338256,36.834,-2171.3700202091,-2185.5793340051,-2198.620226043,-2017.5732118901
gdb_89154,CC1OC2(C)C(C)CC12,2.14577,1.56416,1.28861,1.4689,85.41,-0.2344,0.0792,0.3137,1168.9382,0.20448,-388.279504,-388.269988,-388.269043,-388.313291,36.811,-2156.702624843,-2171.172982383,-2184.213246912,-2001.907449705
gdb_7220,CC#CC(O)C(C)C,3.45003,1.09155,0.87123,1.9371,80.23,-0.2481,0.0402,0.2883,1377.2431,0.173544,-348.987478,-348.976827,-348.975883,-349.02455,36.855,-1877.644352471,-1888.7362015551,-1899.998733087,-1747.408624575
gdb_47438,O=C1COCC1C1CN1,3.0173,1.24176,0.92679,1.2264,71.87,-0.241,-0.0326,0.2084,1235.3828,0.148265,-439.069023,-439.060812,-439.059868,-439.102685,30.243,-1740.0291187351,-1750.874356782,-1760.950268795,-1618.018778811
gdb_76598,CC1C(C)N1C(=O)C#C,2.45105,1.40038,1.04291,3.7102,80.85,-0.25,-0.0343,0.2157,1189.9627,0.144646,-401.916315,-401.906521,-401.905577,-401.950995,35.222,-1780.879327126,-1790.7318459351,-1800.807757948,-1659.763815036
gdb_58416,CC(C)C1(C)C(C)C1O,1.89927,1.31033,1.21985,1.3817,88.74,-0.2414,0.0704,0.3119,1293.8563,0.226006,-389.486,-389.474628,-389.473684,-389.521611,42.601,-2285.9381033931,-2301.0209097171,-2315.247793765,-2118.9165428991
gdb_28493,Cc1c(cc(cn1)N)N,3.09403,1.34623,0.94528,3.5712,86.33,-0.19,0.0019,0.1919,1225.2682,0.149523,-398.196699,-398.188084,-398.18714,-398.229211,33.88,-1795.947700743,-1806.539425154,-1816.615337167,-1673.111558975
gdb_22124,ON=C1CC(O)(C1)C#C,3.18127,0.9983,0.90791,1.3982,75.5,-0.2466,-0.0009,0.2457,1300.7868,0.12047,-437.789883,-437.78065,-437.779706,-437.824197,34.531,-1565.208876389,-1573.63569475,-1582.525614753,-1456.9786341051
gdb_1250,CC(C)OCC=O,6.84496,1.16046,1.03874,3.0075,62.0,-0.2546,-0.0261,0.2285,1116.4435,0.144496,-346.859384,-346.850546,-346.849601,-346.893533,29.819,-1564.779032724,-1574.341642375,-1583.825185892,-1454.951152526
gdb_104672,CCC1(CC)C2CC1C2,1.8529,1.72485,1.10962,0.141,92.39,-0.2775,0.087,0.3644,1258.2674,0.229822,-352.304691,-352.295369,-352.294424,-352.338455,37.027,-2308.840926875,-2325.2107541581,-2339.437010697,-2140.9163809301
gdb_69174,CC12CN1C(=O)C21CO1,2.16839,1.97326,1.28978,4.5404,69.86,-0.2484,-0.0295,0.2189,999.9391,0.122553,-437.839601,-437.831477,-437.830533,-437.872206,30.235,-1596.4073688511,-1605.530094693,-1614.420014696,-1487.104713686
gdb_44671,N=C1OC2C=CCC2=C1,4.32054,1.35529,1.10161,3.9617,79.31,-0.2417,-0.0279,0.2138,1067.289,0.126991,-400.77344,-400.766739,-400.765794,-400.804512,26.846,-1691.566598665,-1701.582897323,-1710.472189817,-1581.557995875
gdb_106226,CC1C2CC=CC12CO,2.46418,1.36944,1.16675,1.5308,83.42,-0.2285,0.0169,0.2455,1178.5029,0.18261,-387.085207,-387.076141,-387.075197,-387.118938,34.669,-2035.1221285841,-2048.0977596861,-2059.952659714,-1893.6627747141
gdb_5592,COc1c(ocn1)N,3.57759,1.90439,1.26122,1.1685,60.8,-0.2069,0.0066,0.2135,915.8902,0.107684,-415.87058,-415.862893,-415.861949,-415.902969,27.087,-1371.0908497661,-1378.709436535,-1386.413992037,-1277.157145029
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_25740,c1[nH]c(c(n1)O)C(=O)N,2.89933,1.57253,1.02171,6.5213,67.73,-0.2173,-0.0274,0.1899,1066.7915,0.103368,-470.084944,-470.077309,-470.076364,-470.117125,28.847,-1453.1539667501,-1460.8051839871,-1468.5084844711,-1356.339995703
gdb_97243,CN=C1C(=O)OCCO1,2.91803,1.48813,1.05547,3.3644,69.8,-0.2492,-0.053,0.1962,1115.586,0.124156,-475.04783,-475.039503,-475.038559,-475.081442,29.834,-1590.397087649,-1599.3918016551,-1608.281721658,-1481.470310375
gdb_92136,CC1OC2CC3C1N3C2,2.83544,1.76337,1.57122,0.818,77.03,-0.2219,0.0842,0.3061,959.0904,0.174195,-403.144882,-403.13777,-403.136826,-403.176175,29.364,-1923.9645568151,-1937.27716025,-1948.539064273,-1787.35270997
gdb_83004,CC1C2OC3CCC3C12,2.58659,1.661,1.4993,1.3457,80.75,-0.2306,0.0753,0.3058,1017.7124,0.184354,-387.06329,-387.055526,-387.054581,-387.095325,31.335,-2021.369013831,-2035.161661651,-2047.01593417,-1878.845404697
gdb_73118,OC12CCC1OC(=N)C2,2.82322,1.4864,1.24141,3.133,72.4,-0.2531,0.0275,0.2806,1056.7488,0.148354,-439.096296,-439.088391,-439.087446,-439.128946,30.931,-1757.1431716921,-1768.180427493,-1778.255711997,-1634.49779266
gdb_126796,CCn1ncc(n1)C=O,3.91374,1.00281,0.85367,3.4582,75.52,-0.2561,-0.0575,0.1986,1340.4303,0.125108,-434.086368,-434.078039,-434.077095,-434.120551,29.109,-1590.380772415,-1599.374231403,-1608.264151406,-1481.708136286
gdb_39980,C1NC11CN2C3CC1C23,3.61314,1.5579,1.40783,2.6121,77.86,-0.2371,0.0721,0.3092,975.0942,0.162549,-382.002938,-381.996216,-381.995272,-382.033817,28.199,-1822.965100738,-1835.633879939,-1846.302787957,-1692.726862806
gdb_60972,OC(C=O)C1CC(O)C1,2.72532,1.19446,1.1524,4.3244,71.79,-0.2381,-0.0193,0.2187,1165.6771,0.157551,-460.149703,-460.140598,-460.139654,-460.183754,34.072,-1802.5848634361,-1813.7576611811,-1824.426569199,-1674.1852268741
gdb_19292,COC1C2CC2C1O,3.37777,1.86113,1.47663,1.3372,67.45,-0.2421,0.0729,0.315,908.4314,0.153564,-384.895555,-384.887573,-384.886629,-384.927893,29.823,-1683.6286098151,-1694.6175474231,-1704.694086945,-1563.537192413
gdb_3534,OC1C2C3CN2C13,7.39892,2.38097,2.30773,1.4202,57.36,-0.2329,0.0613,0.2943,607.5551,0.114416,-324.463541,-324.458053,-324.457109,-324.492468,21.637,-1304.7982889701,-1313.797395539,-1321.50257855,-1211.697916185
gdb_12775,CC12CC1OC2CO,3.70952,1.53295,1.31661,2.6717,67.54,-0.2394,0.0657,0.3052,989.0384,0.152975,-384.894173,-384.886121,-384.885177,-384.926505,30.325,-1682.7613923771,-1693.7064043551,-1703.782943877,-1562.6662099211
gdb_18323,O=C1CCC2CCC12,3.16383,2.18627,1.54362,2.9172,70.49,-0.2316,-0.0156,0.216,860.8032,0.155638,-347.829227,-347.822261,-347.821317,-347.860972,26.938,-1778.683045626,-1790.310159887,-1800.386699409,-1658.475539059
gdb_73653,NC12COCC1NC2=O,2.41313,1.67857,1.45068,2.8069,68.07,-0.2297,0.0232,0.2529,975.2685,0.137944,-455.15962,-455.151665,-455.15072,-455.191994,30.234,-1648.2753802641,-1658.392080362,-1667.874368861,-1531.834182715
gdb_83300,OC1C2CC(CO2)C1=O,2.43971,1.88861,1.50658,2.7798,66.94,-0.2473,-0.0307,0.2165,926.8771,0.137559,-458.979162,-458.971903,-458.970959,-459.010805,28.598,-1695.9114709811,-1706.465544852,-1715.94846086,-1579.3717545191
gdb_101462,COC(C)C1CCC=C1,2.95207,1.07543,0.87578,0.9965,87.76,-0.2338,0.0262,0.26,1421.2626,0.205255,-388.297611,-388.287698,-388.286754,-388.333159,36.392,-2168.0649303061,-2182.2861667731,-2195.327058811,-2014.3747985171
gdb_73152,CC12OCC1CC21CN1,2.57528,1.61672,1.38607,1.1736,78.55,-0.2322,0.0677,0.2999,1040.0197,0.170952,-403.091401,-403.083114,-403.08217,-403.124135,32.355,-1890.4047479861,-1902.9800283461,-1914.241932369,-1754.6971416101
gdb_78189,CC1C2C(O)C(C#C)N12,2.19252,1.61587,1.42986,1.6052,77.64,-0.2311,0.0231,0.2542,1030.4167,0.14605,-401.857054,-401.848162,-401.847217,-401.890163,33.869,-1743.6925162771,-1754.111048204,-1764.186332708,-1621.591187548
gdb_6152,CC1(CC(=NC)O1)C,4.37152,1.25018,1.2488,2.5284,75.11,-0.2425,0.0365,0.2789,1104.6837,0.16331,-365.076901,-365.067843,-365.066899,-365.110543,32.833,-1785.153918434,-1796.356209102,-1807.025744629,-1659.143208635
gdb_30753,Cc1c[nH]c(c1O)OC,3.02732,1.25631,0.94604,2.635,76.34,-0.1794,0.0524,0.2318,1257.9294,0.146109,-439.103817,-439.093912,-439.092968,-439.138862,35.193,-1761.8626668811,-1771.644904682,-1781.720816695,-1640.7201719041
gdb_56287,CC(=O)CCOCC#C,6.71731,0.52501,0.49288,1.4536,79.7,-0.2497,-0.0148,0.2349,2159.2119,0.154138,-422.999262,-422.988322,-422.987378,-423.037453,36.914,-1844.85763473,-1854.8795809691,-1865.548488987,-1719.3119091001
gdb_37254,C1C2C1C1C3C4C2C4C13,3.14006,2.07888,1.67037,0.2666,79.86,-0.2072,0.0807,0.2879,869.7938,0.16308,-348.687161,-348.681163,-348.680219,-348.716989,27.054,-1922.363153847,-1935.4875045821,-1946.1564126,-1792.0816177941
gdb_125078,Cc1c([nH]nn1)NC=O,3.21674,1.30787,0.93526,5.6267,71.48,-0.2321,-0.0272,0.2049,1178.0512,0.113863,-450.15814,-450.14995,-450.149006,-450.191611,29.08,-1486.814177019,-1495.005679505,-1503.302603503,-1384.072128449
gdb_69007,OC12CC1(OC2)C1CC1,3.00039,1.26526,1.17368,1.9529,76.66,-0.2203,0.0716,0.2918,1147.6193,0.158289,-422.96178,-422.953334,-422.95239,-422.994932,32.713,-1821.337342392,-1832.924296077,-1843.593204095,-1692.629598911
gdb_17647,NC(=O)C(O)C1CN1,3.66406,1.51574,1.29441,3.5977,60.94,-0.2441,0.0119,0.256,964.2004,0.130853,-417.061193,-417.05296,-417.052015,-417.094305,29.986,-1490.359602869,-1499.412675212,-1508.302595215,-1383.508625367
gdb_117327,C(CO)C(=O)NC(=O)N,4.96055,0.67135,0.59965,4.677,67.47,-0.2482,-0.0051,0.2431,1771.4533,0.1343,-492.340216,-492.329906,-492.328962,-492.377757,35.24,-1624.925142865,-1633.563431759,-1643.046347767,-1511.470260647
gdb_102496,CCC(OC)C(C)(C)C,1.92684,1.25298,0.95493,0.9242,92.29,-0.2424,0.0775,0.3199,1456.8998,0.248378,-390.696042,-390.683943,-390.682999,-390.732769,44.774,-2417.398728857,-2433.802441626,-2449.215317684,-2237.706506635
gdb_4376,c1cc(cc(c1)O)O,3.77747,1.82793,1.23184,2.2764,67.38,-0.2102,0.0075,0.2176,909.1037,0.108801,-382.61021,-382.603564,-382.60262,-382.640636,26.49,-1505.2572940381,-1513.530372694,-1521.234928196,-1410.708002972
gdb_125971,CC1CN1C1=NC=NN1,3.72365,1.20929,1.15364,3.0637,74.25,-0.2304,0.0174,0.2478,1117.1142,0.138393,-414.189275,-414.181402,-414.180457,-414.222425,29.153,-1642.684902583,-1652.853058419,-1662.335346918,-1526.626485524
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_72970,CC12NCC1C2(N)C#N,2.64026,1.50458,1.22672,5.3202,77.09,-0.2386,0.0275,0.2661,1071.2285,0.148219,-398.090998,-398.082326,-398.081382,-398.123694,33.423,-1729.6193719341,-1740.1753283321,-1750.251240345,-1606.898691822
gdb_99151,COC(=O)CC1CN1C,4.0275,0.8564,0.77459,2.6285,76.79,-0.2226,0.0115,0.234,1527.6121,0.168916,-440.282946,-440.272883,-440.271939,-440.319116,35.263,-1873.9251066281,-1885.385303495,-1896.647207518,-1740.1175975041
gdb_29899,CC(=O)c1cn(cn1)C,4.2702,1.05033,0.85191,5.0668,78.47,-0.2331,-0.0272,0.2059,1335.1541,0.135975,-418.074384,-418.065394,-418.064449,-418.109209,31.315,-1731.464875903,-1740.9327316951,-1750.415020194,-1616.817726585
gdb_19547,O=CC12C3CC1CN23,4.22877,1.7671,1.7245,2.9062,66.78,-0.249,-0.0311,0.2179,807.6362,0.119783,-362.60342,-362.597067,-362.596123,-362.634091,24.241,-1488.7255694331,-1498.0710609701,-1506.368612477,-1387.5924539391
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_116214,COC1CCCC11CN1,2.16184,1.57478,1.02984,2.3113,82.09,-0.2335,0.0741,0.3076,1236.4274,0.195425,-404.326469,-404.317348,-404.316404,-404.360939,34.23,-2037.569413684,-2051.398457026,-2063.846353059,-1889.58020116
gdb_66185,CC1(COC=N1)C1CN1,3.33095,1.19396,1.16866,1.5036,75.18,-0.2443,0.0174,0.2617,1141.7465,0.160528,-419.189805,-419.181398,-419.180454,-419.223547,31.488,-1803.549972278,-1815.160771305,-1825.829679323,-1674.852268941
gdb_107395,NC1=NC2(CO)CC2O1,3.22974,1.27619,1.028,3.0629,69.23,-0.225,0.0454,0.2704,1155.6964,0.136978,-455.1439,-455.135732,-455.134788,-455.176691,31.549,-1638.410938784,-1648.393979465,-1657.876895473,-1522.231412488
gdb_129159,N=C1NC(=N)C=NN=C1,2.46793,1.80717,1.13718,0.055,76.12,-0.2535,-0.0825,0.1711,1016.9264,0.103038,-429.021689,-429.014369,-429.013425,-429.05375,27.661,-1389.261627879,-1397.110510451,-1404.814438444,-1292.268189258
gdb_29935,Cn1ccc(c1C=O)O,2.47604,1.69844,1.01386,5.0094,77.82,-0.2123,-0.0421,0.1702,1113.2333,0.125085,-437.943741,-437.935602,-437.934658,-437.976604,29.937,-1661.756156111,-1670.8694693181,-1679.759389321,-1552.615398268
gdb_986,Cc1c[nH]cc1C,3.63958,3.07952,1.70321,1.553,67.02,-0.1946,0.0566,0.2512,744.2742,0.137461,-288.688929,-288.68158,-288.680636,-288.720008,26.981,-1582.564520311,-1592.173565628,-1601.064740649,-1477.699608794
gdb_121088,CC1=CC(CCO)OC1,4.65206,0.73683,0.68474,2.8579,82.52,-0.2286,0.0203,0.2489,1694.5593,0.181268,-424.232007,-424.222082,-424.221138,-424.267549,35.618,-1990.5645970211,-2003.0005703831,-2014.855470411,-1849.985638278
gdb_75937,OC1C(=O)OCC11CO1,2.84661,1.57018,1.12807,1.9818,60.81,-0.2765,-0.0097,0.2668,1027.9296,0.112129,-494.909178,-494.901433,-494.900489,-494.941671,28.844,-1515.6626482761,-1524.134019776,-1532.430943774,-1412.771252564
gdb_71099,OC12CC3C(C1)C23C#N,2.63468,1.59368,1.34394,5.6667,74.95,-0.2559,0.0168,0.2727,992.4392,0.124675,-400.714759,-400.707067,-400.706123,-400.747064,29.435,-1654.7437430361,-1664.1381802751,-1673.028100278,-1545.5088588431
gdb_14839,CCC1COC1C#C,2.91381,1.60591,1.14369,1.989,73.45,-0.2517,0.0218,0.2735,1074.6102,0.152108,-347.750524,-347.741801,-347.740857,-347.784785,31.234,-1729.296204799,-1739.8207857471,-1749.897325269,-1610.667510876
gdb_78834,CC1C2C3C(C=O)C1N23,2.52007,1.716,1.31787,1.6754,74.63,-0.2428,-0.0301,0.2128,1010.7846,0.147624,-401.894084,-401.886219,-401.885275,-401.926638,29.737,-1766.9291745471,-1777.9921582171,-1788.06807023,-1644.4795783231
gdb_51147,N=COC12CC1OC2=O,3.29114,1.21314,0.97679,3.7673,64.41,-0.2746,-0.0186,0.256,1157.8014,0.099446,-473.797626,-473.78971,-473.788766,-473.831361,28.172,-1433.734445727,-1441.2099604441,-1448.913888437,-1338.255813832
gdb_49330,C1CC12CC(=O)N2C=O,2.46641,1.52648,1.02742,5.8739,72.51,-0.2583,-0.0389,0.2194,1132.8207,0.123143,-437.907549,-437.899384,-437.89844,-437.940623,30.014,-1639.045350383,-1648.142348356,-1657.032268359,-1530.036996939
gdb_41317,C1CC23CC=CC2OC13,3.229,1.70417,1.33557,1.8853,79.13,-0.2349,0.012,0.2468,991.2602,0.161404,-385.869665,-385.862667,-385.861723,-385.900963,28.592,-1900.2102036201,-1912.7064178461,-1923.375325864,-1770.5950821251
gdb_115206,CCC1CCC(=O)NC1,3.87739,0.92474,0.78608,4.049,83.05,-0.2333,0.0345,0.2677,1493.8441,0.196247,-404.409479,-404.400241,-404.399297,-404.443755,34.799,-2089.658935774,-2103.4145605631,-2115.862456596,-1941.5479865041
gdb_19485,C#CC1C2C=CCN12,3.53871,2.04038,1.86648,1.3217,71.43,-0.2191,0.0047,0.2238,777.4203,0.119263,-325.466228,-325.459552,-325.458608,-325.49679,26.279,-1539.312207468,-1548.455641107,-1556.753192614,-1438.366717165
gdb_27946,Cc1cc(cnc1)C=O,3.69781,1.13678,0.87419,4.2514,81.75,-0.2525,-0.0704,0.182,1272.5923,0.125134,-400.826734,-400.818651,-400.817707,-400.860298,29.008,-1725.0090633111,-1734.1581445311,-1743.048064534,-1616.5642129491
gdb_57710,CC(C)(COC=O)C#C,3.46185,0.83598,0.80769,3.3684,79.31,-0.2745,0.0033,0.2777,1477.3218,0.155119,-423.019771,-423.009314,-423.00837,-423.055748,37.296,-1857.7272168111,-1868.0522498971,-1878.7211579151,-1730.792186255
gdb_99609,CNC(C#N)C1(C)CO1,2.18038,1.43174,1.0087,3.2569,75.93,-0.2504,0.0266,0.277,1236.0773,0.157699,-419.189164,-419.179306,-419.178361,-419.224066,35.412,-1803.147739009,-1813.848022477,-1824.516302986,-1675.177946112
gdb_17911,CC1C2C=CC1C=C2,3.33351,2.26053,2.14239,0.0474,74.66,-0.2182,-0.0008,0.2175,769.9875,0.156062,-310.659142,-310.652791,-310.651847,-310.688972,26.999,-1808.629030124,-1820.642689929,-1830.719229451,-1687.475867494
gdb_72368,CC12OC=NC1CC2=O,2.51894,1.76018,1.45233,1.8282,68.72,-0.2459,-0.0428,0.2031,950.4898,0.123909,-437.908364,-437.90063,-437.899686,-437.940838,28.994,-1639.5567702181,-1648.92422457,-1657.814144573,-1530.171911374
gdb_4194,ON=C1CCC2NC12,4.53514,1.58602,1.30265,1.7299,68.5,-0.2305,0.0103,0.2408,929.1474,0.132158,-379.867929,-379.860969,-379.860025,-379.899011,27.096,-1505.760556256,-1515.6130750651,-1524.503622577,-1397.891759156
gdb_125897,CC1CC2=C(C1)N=NO2,4.45027,1.21042,0.98872,4.451,74.93,-0.2465,-0.0351,0.2114,1170.0762,0.136801,-417.998969,-417.991272,-417.990328,-418.031187,29.189,-1684.141284668,-1694.420509597,-1703.903425605,-1567.8582193871
gdb_121564,CCCCC#CCCO,6.31667,0.3804,0.37298,1.5033,93.0,-0.2412,0.0624,0.3036,2967.6713,0.203305,-388.271159,-388.259371,-388.258427,-388.311576,40.17,-2151.4660622381,-2164.5107193301,-2177.551611368,-2000.8312717701
gdb_1143,CC1CC(C)(O)C1,4.892,1.76411,1.66978,1.3766,67.58,-0.2514,0.0746,0.3259,856.6259,0.170224,-310.919833,-310.911834,-310.910889,-310.951299,30.706,-1739.044557114,-1750.9113798131,-1761.58091534,-1614.4181321691
gdb_104605,CC(C)CC1(CO)CO1,2.79102,0.93224,0.89009,1.8053,81.58,-0.2612,0.0781,0.3393,1480.785,0.203609,-425.412043,-425.401576,-425.400632,-425.447802,38.915,-2103.1961874311,-2117.0691564031,-2130.110048441,-1949.3824363691
gdb_37456,C1C2C1C1OCC3C2C13,2.78205,2.06782,1.73545,1.5937,76.07,-0.2338,0.0707,0.3045,874.7344,0.163195,-385.859233,-385.852995,-385.852051,-385.889479,27.093,-1893.6640297321,-1906.6371507981,-1917.306058816,-1763.388768769
gdb_97922,CC1(CC1)CC#CCO,3.63323,0.65207,0.63253,1.3287,88.33,-0.2421,0.0363,0.2784,1872.9366,0.179992,-387.044323,-387.033674,-387.03273,-387.082212,37.894,-2009.4670506281,-2021.4493349831,-2033.304235011,-1870.6168791801
gdb_43884,O=C1CC2(CN3CC23)C1,4.65274,1.05955,1.01331,1.6807,75.72,-0.2381,-0.026,0.2121,1193.9163,0.147004,-401.904006,-401.896277,-401.895333,-401.937421,30.07,-1773.155318845,-1784.3036437391,-1794.379555752,-1651.2460078701
gdb_108565,OCC12CCN3CC1C23,3.3258,1.36904,1.2011,0.9638,77.48,-0.2224,0.0762,0.2986,1093.3154,0.173286,-403.100639,-403.092963,-403.092019,-403.132692,30.805,-1896.2016761281,-1909.1603644871,-1920.42226851,-1760.0667361231
gdb_124111,CC#Cc1cn[nH]c1C,3.45759,0.95818,0.75736,2.658,88.47,-0.2092,0.0114,0.2205,1485.3738,0.136182,-380.885875,-380.876458,-380.875514,-380.922169,32.465,-1749.8496345851,-1759.0501715431,-1768.533087551,-1636.3803196601
gdb_24002,C#Cc1ncc2n1CC2,3.44944,1.43509,1.02669,4.2914,84.37,-0.2108,-0.0082,0.2026,1104.1014,0.114187,-379.641319,-379.63395,-379.633006,-379.673318,27.874,-1596.731163495,-1605.4397333971,-1613.736657395,-1493.937659187
gdb_29039,Cc1c(=O)cnccn1,2.66509,1.72103,1.09487,1.7353,81.5,-0.2459,-0.0878,0.158,1056.6582,0.112653,-416.83065,-416.822781,-416.821836,-416.863583,28.681,-1578.862217211,-1587.2564051041,-1595.552701593,-1476.398782637
gdb_41749,C1OC2C3CCCC2C13,3.45805,1.51583,1.38035,1.8418,80.68,-0.2282,0.0773,0.3054,1022.8907,0.187229,-387.085791,-387.079065,-387.078121,-387.116497,28.716,-2035.48859384,-2049.9325960021,-2061.78749603,-1892.1310252451
gdb_115461,OCC1COC(C1)C=O,4.24099,0.89331,0.82535,1.4982,71.11,-0.2482,-0.0345,0.2137,1394.8045,0.158409,-460.16676,-460.157499,-460.156555,-460.202064,32.857,-1813.2882844491,-1824.36319079,-1835.032098808,-1685.674916664
gdb_27971,c1c(nc(cn1)O)C=O,3.73061,1.22088,0.91985,2.8299,70.7,-0.2586,-0.0887,0.1699,1152.9151,0.090529,-452.811017,-452.80391,-452.802966,-452.842863,26.248,-1430.209100165,-1437.303716919,-1444.414648907,-1340.178501408
gdb_57692,CC(N)(CCC#C)C#N,3.10218,0.82073,0.75586,2.68,82.47,-0.2628,0.0278,0.2906,1546.8747,0.15707,-382.050081,-382.039665,-382.038721,-382.085543,38.005,-1852.547757525,-1862.8985184801,-1873.567426498,-1725.18539334
gdb_44205,O=C1CC2N1C21CCC1,3.64033,1.24489,1.17316,3.943,76.44,-0.243,-0.0087,0.2342,1111.8437,0.147871,-401.921011,-401.913336,-401.912392,-401.953398,29.805,-1783.82610939,-1795.0083197701,-1805.084231783,-1661.2717191631
gdb_19216,O=C1C(C#C)C2CN12,3.38169,1.98752,1.48101,3.5336,63.84,-0.2495,-0.0208,0.2286,830.1043,0.094523,-361.400755,-361.39384,-361.392896,-361.431969,25.785,-1361.8940778621,-1369.1098038531,-1376.22136335,-1274.4726615271
gdb_65544,OC1(CC2CC1C2)C#N,2.89621,1.53371,1.32345,3.4786,75.36,-0.2886,0.0178,0.3065,1012.6162,0.149355,-401.950612,-401.943005,-401.942061,-401.982373,30.47,-1802.401003299,-1813.6258842911,-1823.701796304,-1679.453792438
gdb_72529,CC12CCC(OC1)C=C2,2.61739,1.66532,1.65017,1.5145,81.52,-0.2334,0.0151,0.2485,987.0289,0.185156,-387.108646,-387.101026,-387.100081,-387.140023,31.676,-2049.8303120351,-2063.7133211511,-2075.56759367,-1906.893801979
gdb_23075,CC1C2CC(CC12)=NO,2.93731,1.19262,1.14048,0.8136,81.39,-0.2376,0.0108,0.2484,1187.849,0.171219,-403.115267,-403.106616,-403.105672,-403.148493,33.497,-1905.3808777801,-1917.7277448641,-1928.989648887,-1769.9820058321
gdb_21721,[NH3+]CC1=C([O-])ON=N1,3.80069,1.94834,1.32438,5.982,56.8,-0.2337,-0.0182,0.2155,854.9293,0.096524,-431.895012,-431.88814,-431.887196,-431.926132,25.273,-1237.8179783101,-1245.0588046611,-1252.1703641581,-1149.4653386191
gdb_60306,CC(C)CCC(=O)C#N,3.77536,0.67081,0.59664,3.8253,81.53,-0.2949,-0.0835,0.2114,1855.5374,0.167905,-403.182856,-403.172267,-403.171323,-403.219694,36.979,-1947.7935835811,-1958.9243382231,-1970.186242246,-1814.6612741411
gdb_92060,CC1NC2CC2OC1=O,2.88492,1.57364,1.10898,4.4699,72.22,-0.2318,0.0132,0.245,1093.1544,0.14842,-439.097288,-439.089318,-439.088374,-439.129759,30.929,-1757.76566062,-1768.762128336,-1778.838040349,-1635.007957477
gdb_86401,CC1CC(O)C2(CN2)C1,2.63208,1.3004,0.98131,1.625,81.8,-0.2374,0.0674,0.3048,1279.849,0.195288,-404.34018,-404.331188,-404.330244,-404.373999,35.206,-2046.173189583,-2060.083181586,-2072.531077619,-1897.7754687001
gdb_39835,C1C2C3CN3C3(CC3)C12,2.72326,1.80662,1.40169,1.391,81.84,-0.2151,0.0777,0.2928,997.7851,0.17296,-365.958373,-365.951212,-365.950267,-365.989553,30.304,-1943.604333497,-1956.8868165,-1968.148093014,-1807.1776018071
gdb_38878,C1C2COC3CC2OC13,2.71681,2.14051,1.91437,0.9764,71.81,-0.2373,0.0881,0.3254,836.7853,0.164825,-423.027441,-423.021696,-423.020752,-423.057129,25.903,-1862.5402108411,-1875.8220663351,-1886.490974353,-1731.658776184
gdb_12984,CC12CC1OCC2=O,2.75343,2.55432,1.58813,2.1249,64.55,-0.2365,-0.0209,0.2156,823.9994,0.129997,-383.748516,-383.74115,-383.740205,-383.780022,27.59,-1591.7029338781,-1601.3013115421,-1610.191231545,-1484.46039076
gdb_105952,CC12C3C1N1C3C21CO,3.12577,1.50536,1.20285,2.9248,74.66,-0.216,0.0583,0.2742,1062.79,0.146926,-401.825018,-401.817049,-401.816104,-401.857377,30.893,-1723.589637953,-1734.5873606871,-1744.662645191,-1601.017677474
gdb_31753,COc1c[nH]c(n1)OC,3.08737,1.19054,0.86861,1.7411,71.99,-0.1784,0.0563,0.2346,1299.8877,0.135819,-455.167301,-455.158073,-455.157128,-455.20201,32.34,-1653.0952768931,-1662.413158034,-1671.895446533,-1538.119312859
gdb_122847,CNC(=O)OCCCO,7.00482,0.51524,0.48576,1.0697,74.29,-0.2488,0.0669,0.3156,2224.7646,0.168901,-477.458702,-477.447432,-477.446487,-477.497291,37.239,-1847.5377256691,-1858.239891664,-1869.501168178,-1714.992137144
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_38977,C1C2CC3OCCOC123,2.9375,1.79828,1.29787,0.4012,75.71,-0.2251,0.0923,0.3174,998.092,0.161346,-422.989821,-422.982772,-422.981827,-423.021022,28.99,-1838.9333222611,-1851.396906019,-1862.0651865281,-1709.001308721
gdb_133874,C1N2C3CC4CC2C13O4,3.17845,1.97751,1.91188,0.6916,74.29,-0.2264,0.0641,0.2906,827.7783,0.151586,-401.835917,-401.830161,-401.829217,-401.865555,25.762,-1730.428858544,-1742.815258695,-1752.891170708,-1606.149446076
gdb_133301,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,-1407.9607685701,-1415.664696563,-1303.105269688
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_122205,C1C(CO1)(CCCO)O,3.59335,0.72104,0.687,1.0851,75.07,-0.2522,0.0602,0.3124,1695.1868,0.180266,-461.330522,-461.32026,-461.319316,-461.36673,36.655,-1915.7077933931,-1927.9316687131,-1939.7865687411,-1775.290731972
gdb_43138,O=C1C2COC11CNC21,2.52627,2.02083,1.65379,3.6481,68.51,-0.2185,-0.012,0.2066,874.0783,0.125638,-437.796536,-437.789847,-437.788903,-437.827313,27.147,-1569.3836937661,-1579.406895023,-1588.296815026,-1458.933952149
gdb_7998,OC1CC(O)C(=O)C1,3.60651,1.60687,1.18988,3.1877,60.64,-0.2523,-0.031,0.2212,971.8946,0.129755,-420.90045,-420.892661,-420.891717,-420.932633,29.233,-1550.367033521,-1559.699347369,-1568.5898948811,-1443.2932903241
gdb_13861,NC(=O)C1CCOC1,4.40447,1.35369,1.2511,3.3477,64.39,-0.2457,0.0258,0.2716,1004.0633,0.143632,-401.038459,-401.030239,-401.029295,-401.072767,28.872,-1624.697984607,-1634.64839482,-1644.131938337,-1512.220133902
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_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_27216,Cc1c2c(co1)nc[nH]2,3.5289,1.60688,1.11176,3.7501,75.18,-0.189,-0.0062,0.1829,1028.5035,0.114933,-416.844668,-416.837341,-416.836397,-416.876567,27.593,-1587.658638373,-1596.392936144,-1604.689860142,-1484.5463594931
gdb_56212,[O-]C(=O)CCC1CC[NH2+]1,3.64354,0.94649,0.81561,6.9782,75.66,-0.2367,0.0379,0.2746,1418.2242,0.172248,-440.307343,-440.29854,-440.297596,-440.341857,32.341,-1889.2344437011,-1901.485301908,-1912.747205931,-1754.387779673
gdb_127448,Cn1c(cc(n1)C#N)N,3.99514,1.1101,0.87501,7.673,77.05,-0.2313,-0.018,0.2133,1250.7655,0.114281,-413.023792,-413.015281,-413.014337,-413.057126,30.514,-1539.18545065,-1547.176150256,-1555.473074254,-1436.613457019
gdb_8146,CC1=CC2NC2(C)C1,4.23941,1.6055,1.34934,1.4597,77.58,-0.2185,0.0223,0.2409,987.329,0.165771,-327.924162,-327.916353,-327.915409,-327.95571,30.524,-1825.9846740461,-1837.9713509641,-1848.640886491,-1698.9159840731
gdb_9551,CCC1(C)OCC1C,2.72198,1.59348,1.47424,1.6802,77.65,-0.2383,0.0812,0.3195,1048.9936,0.198628,-350.203362,-350.193873,-350.192929,-350.237184,35.17,-2012.7708855131,-2026.3690055431,-2038.817529085,-1867.1247915951
gdb_68577,OC12CC(C=CC1)C2=O,2.40283,1.879,1.46949,2.1429,72.89,-0.2296,-0.0153,0.2144,945.9854,0.136508,-421.838825,-421.831243,-421.830299,-421.870525,30.031,-1744.5245932111,-1754.876609184,-1764.359525192,-1628.276668434
gdb_37110,C1C2C1C13NC21CC=C3,3.81418,1.63328,1.52172,1.7422,79.2,-0.1911,0.0041,0.1952,927.21,0.149766,-364.720822,-364.714302,-364.713358,-364.751128,28.19,-1794.881562952,-1806.789173736,-1816.865085749,-1671.277350168
gdb_88987,CN1CC1CC1CC1O,3.59963,0.79148,0.76624,1.601,83.53,-0.218,0.0763,0.2943,1597.6885,0.193016,-404.291464,-404.28169,-404.280745,-404.326756,36.547,-2015.6034611391,-2029.0227411041,-2041.470009628,-1868.130061013
gdb_12170,OC1C(OC1=N)C#N,3.80004,1.5677,1.22446,2.7466,57.22,-0.2947,-0.0187,0.276,922.5128,0.082913,-414.650609,-414.64302,-414.642076,-414.683238,26.022,-1233.399687441,-1239.302664604,-1245.821228096,-1152.987546636
gdb_19645,CCC12C3C4C3C1C24,4.81549,1.68896,1.60122,0.199,74.34,-0.2172,0.0851,0.3023,883.5114,0.153494,-310.560841,-310.553848,-310.552904,-310.591961,27.703,-1746.944267915,-1758.5550669421,-1768.631606464,-1626.6005918951
gdb_107944,COC12CC3C1C3(O)C2,3.82088,1.23057,1.11369,2.1084,75.22,-0.2371,0.0793,0.3164,1142.547,0.158112,-422.958157,-422.949833,-422.948889,-422.990751,32.67,-1819.0638772851,-1830.7273870681,-1841.396295086,-1690.005983782
gdb_67910,CC12OC(=O)C1N1CC21,2.45959,1.98876,1.38401,3.7111,67.88,-0.2571,-0.0127,0.2444,944.068,0.124031,-437.850715,-437.843417,-437.842473,-437.882227,28.58,-1603.3815038771,-1613.022552153,-1621.912472156,-1493.392981375
gdb_14028,OCC1CC11CCO1,3.37393,1.57683,1.29677,0.4763,68.12,-0.2233,0.0665,0.2898,993.4651,0.153143,-384.895847,-384.887648,-384.886704,-384.928834,30.009,-1683.8118424431,-1694.664610598,-1704.74115012,-1564.127678382
gdb_91506,OC1CN2CC11OCC21,2.6096,1.87148,1.49322,1.095,71.5,-0.224,0.0308,0.2548,932.9487,0.148678,-438.927256,-438.92015,-438.919206,-438.95827,29.582,-1651.069050332,-1662.607685824,-1672.683597837,-1527.397066576
gdb_48176,C#CCCNC(=N)C=O,6.25501,0.62616,0.59833,3.4413,78.76,-0.2407,-0.0737,0.167,1785.2249,0.133556,-417.982873,-417.972866,-417.971922,-418.018841,34.928,-1674.040899804,-1682.870578943,-1692.353494951,-1560.110993273
gdb_5179,c1cc(oc1)OC=O,7.54259,1.25057,1.11834,3.6474,57.93,-0.2348,-0.0143,0.2206,983.0647,0.083633,-418.51665,-418.509908,-418.508964,-418.548982,23.451,-1310.2143191491,-1316.649423944,-1323.167987436,-1229.9759983371
gdb_23029,CC(=NO)C1=CCCC1,3.72613,0.97275,0.78915,0.4489,89.12,-0.2161,-0.0215,0.1946,1454.7401,0.170577,-403.137766,-403.128359,-403.127415,-403.172986,34.448,-1919.499202771,-1931.371673051,-1942.633577074,-1785.351583769
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_90632,CC1CC2C1C2(O)C#C,3.71304,1.07703,1.01132,1.1127,83.35,-0.2391,0.0342,0.2733,1259.6792,0.157173,-385.824471,-385.815461,-385.814517,-385.857588,35.073,-1871.8505618741,-1883.0842279921,-1893.75313601,-1743.3768792501
gdb_85810,CC1C(O)CC1(C)C#C,2.6126,1.22881,1.12085,1.4341,84.98,-0.2493,0.0536,0.3029,1217.5458,0.179703,-387.050529,-387.040449,-387.039505,-387.084669,38.553,-2013.361371482,-2025.7007084581,-2037.555608486,-1872.158668793
gdb_24683,c1ccc2c(c1)CCC2,3.5406,1.49649,1.08126,0.5263,89.31,-0.2278,0.0031,0.2309,1117.292,0.163918,-348.848025,-348.841156,-348.840212,-348.879112,28.297,-2023.3067616231,-2035.8845520191,-2046.553460037,-1893.8152594011
gdb_71441,CC12CC3C1N2CC3=O,3.99247,1.37668,1.23659,2.7119,75.36,-0.2323,-0.0153,0.217,1043.4963,0.148398,-401.937186,-401.929761,-401.928816,-401.968805,29.606,-1793.976067465,-1805.315155095,-1815.390439599,-1670.939750326
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_93948,CC1CCC(C1)C1CO1,3.83575,0.8969,0.77472,1.8251,85.98,-0.2598,0.0812,0.341,1538.9422,0.206627,-388.29008,-388.280891,-388.279947,-388.325249,34.719,-2163.3391600271,-2178.0147130101,-2191.055605048,-2009.4112023271
gdb_12199,CC1CC(C#N)N1C,3.38544,1.46877,1.18881,4.4996,73.72,-0.2386,0.0181,0.2567,1059.1248,0.153257,-343.981746,-343.973254,-343.97231,-344.014661,30.864,-1713.514980958,-1724.1838889761,-1734.260428498,-1593.6814697551
gdb_69168,CC12CC1C(=O)C21CC1,2.17281,1.8218,1.26673,3.4724,81.16,-0.235,-0.0053,0.2297,1067.1517,0.158498,-385.875558,-385.867157,-385.866212,-385.908232,32.573,-1903.9081141571,-1915.5239332561,-1926.192213765,-1775.1564450461
gdb_103773,CCC1(C)OC11CCC1,3.09043,1.11047,0.97072,1.6683,86.33,-0.2508,0.0788,0.3296,1359.2628,0.203781,-388.279274,-388.269311,-388.268367,-388.314177,37.471,-2156.558297773,-2170.7481587901,-2183.789050828,-2002.463422679
gdb_24742,c1cc([nH]c1)C(=O)C#N,3.70239,1.23348,0.92523,5.4679,76.98,-0.2512,-0.0887,0.1625,1151.8345,0.091224,-415.675486,-415.668099,-415.667155,-415.707876,26.797,-1481.838030649,-1488.757572392,-1495.86850438,-1392.40482046
gdb_9019,C(C=O)N=C(C#N)N,6.25432,0.89055,0.78373,4.3082,64.09,-0.2609,-0.0543,0.2065,1318.0889,0.092923,-394.793521,-394.784758,-394.783813,-394.828434,29.258,-1310.807315154,-1316.862149495,-1323.973081483,-1225.090840772
gdb_32857,CCOc1cc(c[nH]1)N,3.50221,0.99265,0.82399,1.4469,79.57,-0.1607,0.0734,0.2341,1422.629,0.159536,-419.228552,-419.218975,-419.21803,-419.263176,35.38,-1827.864063501,-1838.740676998,-1849.408957507,-1699.719823102
gdb_44802,O=C1CC2NC12C1CN1,2.84381,1.51955,1.16562,2.8912,73.48,-0.2343,-0.0257,0.2086,1066.0746,0.136507,-417.944971,-417.937077,-417.936133,-417.978012,29.733,-1650.2570536861,-1660.4126593421,-1669.89557535,-1534.490428312
gdb_43855,C1CC12CC=CC(=O)N2,2.8622,1.48243,1.10668,4.164,78.72,-0.2307,-0.0304,0.2004,1109.4783,0.149267,-401.98297,-401.975233,-401.974288,-402.015158,30.681,-1822.705939521,-1833.849244343,-1843.924528847,-1700.026675003
gdb_56049,C1COC1=NCC(=O)N,4.35092,0.91019,0.85785,1.6594,72.36,-0.236,0.0252,0.2613,1378.5928,0.135495,-455.167855,-455.158656,-455.157712,-455.203174,32.24,-1653.442916879,-1662.778995781,-1672.261911789,-1538.849733335
gdb_120225,COCC1C2CC1OC2,4.32837,0.90238,0.88084,2.0107,79.32,-0.2359,0.0854,0.3213,1420.1385,0.183455,-424.18439,-424.175945,-424.175,-424.218088,32.001,-1960.6845009681,-1974.04918765,-1985.903460169,-1818.9484156291
gdb_44793,N=C1OC2CC12C1CC1,2.78803,1.50077,1.17346,2.4081,77.17,-0.2503,0.0193,0.2696,1088.1358,0.147945,-401.904297,-401.896442,-401.895498,-401.937054,30.49,-1773.337923964,-1784.407182724,-1794.483094737,-1651.015712067
gdb_131457,c1c(c(no1)O)NC=N,3.2205,1.28499,0.9185,3.9768,67.18,-0.2163,-0.0026,0.2137,1171.9534,0.102161,-469.996018,-469.988191,-469.987247,-470.02868,28.978,-1397.352101416,-1404.882836925,-1412.586764918,-1300.839962198
gdb_86236,CN1CC(O)C(C1)C#N,2.24613,1.33204,0.92852,4.6556,76.94,-0.2302,0.0347,0.2649,1279.8608,0.159747,-419.214762,-419.205598,-419.204654,-419.249433,33.416,-1819.210714391,-1830.346489105,-1841.015397123,-1691.095966915
gdb_44161,O=C1CC2C1N2CC#C,2.27028,1.86131,1.27391,2.5078,74.07,-0.2281,-0.0163,0.2117,998.9681,0.122202,-400.668718,-400.660476,-400.659531,-400.702149,30.865,-1625.8526011671,-1634.901908456,-1643.79120095,-1517.324292108
gdb_22063,CC(C)C#CC(=NO)C,3.95,0.62504,0.55401,0.8762,93.56,-0.2238,-0.0214,0.2024,2019.8781,0.167165,-403.096577,-403.085392,-403.084448,-403.135011,38.934,-1893.6527345701,-1904.4094938481,-1915.671397871,-1761.5219294941
gdb_28204,Cc1cc2c([nH]1)COC2,4.75635,1.15486,0.94574,2.9922,80.94,-0.1908,0.0413,0.2321,1233.1559,0.14961,-401.980557,-401.972382,-401.971438,-402.013547,30.267,-1821.191760304,-1832.0602161841,-1842.136128197,-1699.0157580041
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_43910,O=C1OC2(CCC12)C#N,2.81936,1.50472,1.15847,4.3251,66.69,-0.2959,-0.02,0.2759,1027.2514,0.101337,-436.704452,-436.697141,-436.696197,-436.736548,27.177,-1511.9427749241,-1519.798560095,-1527.502488088,-1415.69167945
gdb_38910,C1CC2CC3OC3C2=C1,3.47736,1.4999,1.1834,1.7654,81.09,-0.2309,0.0108,0.2417,1064.1831,0.162149,-385.888598,-385.881678,-385.880733,-385.91984,28.401,-1912.0908315171,-1924.6359914451,-1935.304271954,-1782.4405695181
gdb_77593,CC1C2(O)CC2C11CO1,2.62064,1.42928,1.20113,2.9449,75.45,-0.2509,0.0707,0.3216,1109.4833,0.157269,-422.970079,-422.961366,-422.960422,-423.002952,33.761,-1826.5450395831,-1837.964448365,-1848.633356383,-1697.662221091
gdb_5793,C1OC1C1=COC=C1,6.20393,1.39734,1.22733,1.9337,63.22,-0.2248,0.0129,0.2377,944.0822,0.108259,-382.538018,-382.531514,-382.530569,-382.569229,24.075,-1459.9561643101,-1468.3183492441,-1476.022277237,-1365.899467809
gdb_79240,CC1C2C3CC1(C)C23C,2.31568,1.6029,1.36011,0.4576,89.7,-0.2306,0.0858,0.3164,1128.9105,0.205035,-351.124767,-351.115543,-351.114599,-351.157855,36.283,-2196.2796174731,-2210.9338351501,-2223.974727188,-2041.301837216
gdb_30376,CN=c1cccncn1,3.33807,1.36741,1.05854,2.0446,84.35,-0.2382,-0.0844,0.1538,1128.6036,0.125383,-396.936399,-396.928454,-396.927509,-396.969252,29.061,-1632.949727957,-1642.18477791,-1651.074070404,-1523.69852853
gdb_90486,CC1OC2C(C3CC3)C12,2.90934,1.23098,1.04721,1.4837,82.97,-0.2277,0.0872,0.3149,1243.7464,0.182432,-387.031651,-387.023119,-387.022175,-387.06506,33.177,-2001.5152565801,-2014.825977488,-2026.680877516,-1859.853844812
gdb_6779,C[NH2+]CCCC([O-])=O,3.58374,1.19191,0.9499,6.555,69.01,-0.2368,0.0358,0.2726,1232.8148,0.165914,-402.234433,-402.225574,-402.22463,-402.268552,31.512,-1747.3308134591,-1758.6573509091,-1769.326886436,-1621.3634017811
gdb_107875,CCC12CC3C1C(C)C23,2.29498,1.58485,1.12542,0.2099,90.39,-0.275,0.0901,0.3651,1208.118,0.205489,-351.090581,-351.081684,-351.080739,-351.124075,34.894,-2174.827594799,-2189.6870079191,-2202.727272448,-2020.1045831961
gdb_109442,COC1C(=O)OC1(C)C,2.18125,1.46213,1.09336,3.5669,72.22,-0.2488,0.0026,0.2515,1196.4233,0.156253,-460.188258,-460.178437,-460.177493,-460.222941,35.187,-1826.7784729311,-1837.501974232,-1848.1708822501,-1698.775422057
gdb_37429,C1C2C1C1OC=NCC21,2.97731,1.77553,1.45876,2.4409,74.22,-0.2391,0.0352,0.2743,939.4036,0.150961,-401.927016,-401.920102,-401.919157,-401.958715,27.438,-1787.594300935,-1799.254045664,-1809.329330168,-1664.608184516
gdb_56917,CC1(C)OC1C(O)C#N,3.04121,0.99753,0.8945,4.4276,73.27,-0.2791,0.0019,0.281,1355.5931,0.144095,-439.076644,-439.06649,-439.065546,-439.112427,35.946,-1744.8113648241,-1754.437352884,-1764.513264897,-1624.1319714891
gdb_69658,CC12CN1C1(COC1)C2,4.00859,1.17093,1.08087,2.8085,78.73,-0.2371,0.0644,0.3015,1188.2623,0.170572,-403.085299,-403.07691,-403.075966,-403.118435,32.132,-1886.5756880681,-1899.0869625101,-1910.348866533,-1751.12034031
gdb_105149,OCC1(NC1C#N)C#C,2.43606,1.23427,0.96352,4.1008,74.03,-0.2697,-0.0129,0.2568,1210.2204,0.110944,-416.74648,-416.737385,-416.736441,-416.780664,32.758,-1526.0447846811,-1533.66964654,-1541.966570538,-1424.3663638661
gdb_127083,CN(C)C1=C(N)ON=N1,2.03577,1.47413,1.03177,4.8569,76.75,-0.2233,-0.0566,0.1666,1199.0282,0.133223,-451.315147,-451.304876,-451.303932,-451.350946,35.65,-1584.994862668,-1593.657624413,-1603.140540421,-1470.342693278
gdb_98234,CNC(=[NH2+])C(N)C([O-])=O,1.66408,1.1477,0.97603,1.2412,71.64,-0.1752,0.0423,0.2175,1363.9479,0.144569,-472.441046,-472.429117,-472.428173,-472.480938,38.838,-1675.92593684,-1684.4368414071,-1694.51275342,-1557.208764148
gdb_56219,CC(N)=[NH+]CCC([O-])=O,3.75057,0.88544,0.75885,8.4196,73.94,-0.2323,0.01,0.2422,1488.5552,0.158596,-456.402097,-456.392093,-456.391149,-456.438208,35.101,-1800.0892601431,-1810.697299788,-1821.366207806,-1672.622101955
gdb_46039,N=C1COC(O1)C1CC1,2.9411,1.36376,1.15107,2.1344,72.26,-0.2677,0.0202,0.2879,1115.4062,0.148627,-439.085073,-439.077038,-439.076094,-439.118406,30.053,-1750.1006381851,-1761.056317816,-1771.132229829,-1627.8838478
gdb_29647,Cc1c(n(c(=O)[nH]1)C)C,2.35599,1.61058,0.97409,4.0028,80.2,-0.179,0.0484,0.2274,1216.6392,0.158835,-419.285935,-419.276127,-419.275183,-419.320282,35.161,-1863.872412448,-1874.604071366,-1885.272979384,-1735.554352056
gdb_122425,CN1CC(C1)OCCO,5.11225,0.66061,0.62716,1.7872,80.86,-0.2178,0.0755,0.2933,1838.7559,0.193012,-441.441959,-441.431937,-441.430992,-441.478035,36.092,-1973.364575331,-1986.627605555,-1999.074874079,-1826.127118589
gdb_43257,O=C1C=CC(=O)C11CN1,2.37695,2.03273,1.18845,2.3973,70.53,-0.2504,-0.0994,0.1509,971.5786,0.101893,-436.705625,-436.698355,-436.697411,-436.737525,27.114,-1512.6788429811,-1520.560356021,-1528.264284014,-1416.3047557431
gdb_94841,OC1CCC2(CC2)OC1,3.53319,1.15668,1.01528,0.2952,78.62,-0.2401,0.0695,0.3096,1236.6084,0.183569,-424.220444,-424.212066,-424.211121,-424.252965,33.681,-1983.3087104541,-1996.7154402391,-2008.569712758,-1840.8340470221
gdb_75748,OC1C(=O)C=CC11CN1,2.92735,1.56599,1.12851,1.5447,72.53,-0.2501,-0.0606,0.1895,1043.6022,0.124894,-437.884241,-437.876538,-437.875593,-437.91647,29.636,-1624.419370611,-1633.806277742,-1642.695570236,-1514.880772062
gdb_17355,CC1OC1C1CN1C,4.36414,1.27218,1.09524,2.2253,73.26,-0.2274,0.0851,0.3125,1136.9177,0.164016,-365.007919,-364.999291,-364.998347,-365.041475,31.477,-1741.8670925961,-1753.339212134,-1764.008747661,-1615.802417023
gdb_41271,C1OC23CN4CC(C12)C34,3.48337,1.88163,1.50261,2.0877,74.15,-0.212,0.0714,0.2834,893.9481,0.150264,-401.848256,-401.842027,-401.841083,-401.878479,26.468,-1738.171692095,-1750.261280489,-1760.337192502,-1614.259372392
gdb_641,C1CC12CCO2,7.74808,3.11668,2.80799,1.6374,53.44,-0.224,0.0811,0.3051,524.6466,0.119866,-270.394284,-270.388609,-270.387665,-270.423475,20.986,-1313.7911204491,-1322.672882835,-1330.378693355,-1223.606154478
gdb_124087,c1ncn(n1)C2COC2,5.02292,1.0474,0.99313,1.6751,69.49,-0.2675,-0.0024,0.2651,1183.0866,0.127182,-434.057705,-434.050347,-434.049403,-434.091397,26.07,-1572.394481948,-1581.9972521751,-1590.887172178,-1463.4137389
gdb_38055,C1CC23NC(C=C2)C3O1,3.19082,1.75034,1.66212,1.1857,75.28,-0.2269,0.0019,0.2287,896.113,0.150282,-401.85738,-401.85082,-401.849876,-401.888029,27.599,-1743.897084211,-1755.7789671261,-1765.854879139,-1620.2520833421
gdb_15191,COCCCC1CC1,8.56212,0.6373,0.62198,0.9473,80.12,-0.2497,0.0912,0.3409,1854.6887,0.19916,-350.18358,-350.17387,-350.172926,-350.219086,34.176,-2000.357502475,-2013.816943016,-2026.265466558,-1855.768133713
gdb_76467,CC1C(O)C11C2CN1C2,2.83999,1.45852,1.19218,1.6524,79.86,-0.2344,0.0564,0.2908,1111.7062,0.170603,-403.039067,-403.030535,-403.029591,-403.071958,32.974,-1857.5646919801,-1869.986232635,-1881.248136658,-1721.955604517
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_124100,c1c2c(cnn1)COC2,3.95191,1.50036,1.10283,2.9115,72.79,-0.2353,-0.0467,0.1886,1020.6234,0.115563,-416.823129,-416.816401,-416.815456,-416.855287,24.983,-1574.142722022,-1583.252897684,-1591.549194173,-1471.1929679731
gdb_19110,CN1C2C3C4C1C2N34,4.6899,2.24915,2.20063,1.6878,65.93,-0.2212,0.068,0.2891,697.4452,0.13245,-342.67803,-342.672258,-342.671314,-342.707562,23.649,-1523.273077428,-1533.871704438,-1542.76225195,-1414.68766505
gdb_110406,OCC1C2C3N1C2C3=O,5.51305,0.99494,0.97478,2.3074,69.85,-0.2598,-0.0243,0.2355,1199.1907,0.124161,-437.78437,-437.776906,-437.775962,-437.816695,28.406,-1561.7494192721,-1571.2863010541,-1580.176221057,-1452.2710615871
gdb_101861,CC(CO)COCC#C,5.38107,0.56374,0.53393,2.4833,82.55,-0.2554,0.0329,0.2883,2047.2835,0.178353,-424.172373,-424.161126,-424.160182,-424.209816,39.145,-1953.143725315,-1964.750131779,-1976.605031807,-1813.757661181
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_96028,CC1COCC1CC#N,2.68605,1.15782,0.90937,4.5702,78.68,-0.2583,0.0352,0.2935,1311.6173,0.171978,-403.172337,-403.163286,-403.162342,-403.206737,33.067,-1941.1928164101,-1953.2886798941,-1964.550583917,-1806.530640028
gdb_45061,O=C1OC2CC2C11CC1,2.58102,1.87294,1.28902,4.1954,72.03,-0.2695,0.009,0.2784,987.2761,0.137106,-421.845235,-421.838036,-421.837092,-421.87684,28.614,-1748.5469259011,-1759.139277821,-1768.622193829,-1632.239387769
gdb_96955,CN=C1OC2C3NC3C12,3.91962,1.27937,1.22208,3.5888,74.66,-0.2365,0.0305,0.267,1080.086,0.136436,-417.93198,-417.924343,-417.923399,-417.964553,28.92,-1642.1050842671,-1652.421959736,-1661.904875744,-1526.044784681
gdb_3733,CCn1cnnc1,7.04926,1.94697,1.7191,6.1034,57.79,-0.2475,0.0189,0.2664,739.1833,0.115435,-320.774305,-320.767855,-320.766911,-320.805382,22.638,-1338.930386007,-1347.325201409,-1355.03038442,-1246.818967406
gdb_64087,CC1(CCC(=O)NC1)C,3.11152,1.1732,1.06668,3.8768,82.11,-0.2339,0.0325,0.2664,1242.253,0.195427,-404.410587,-404.401418,-404.400474,-404.443974,35.807,-2090.3542157461,-2104.1531386561,-2116.601034689,-1941.6854109751
gdb_89513,CC12CC(O)C1COC2,2.3266,1.75194,1.33017,2.3516,76.93,-0.2496,0.0738,0.3234,1055.6661,0.183997,-424.22487,-424.216712,-424.215768,-424.257218,32.856,-1986.0860652881,-1999.630847053,-2011.4857470811,-1843.5028427991
gdb_67653,CC12C3C4C(CN13)OC24,3.02547,1.9172,1.68959,1.6135,73.74,-0.2216,0.067,0.2886,885.0243,0.149598,-401.892121,-401.885547,-401.884603,-401.922679,27.475,-1765.69737438,-1777.570472169,-1787.646384182,-1641.9952701921
gdb_109766,CCC1C(C(C)O)N1C,2.37628,1.08954,0.87039,0.4012,86.12,-0.2151,0.0706,0.2857,1473.9176,0.214624,-405.516591,-405.505339,-405.504395,-405.55321,40.854,-2156.5300598681,-2170.7989870191,-2184.432875062,-1996.518402413
gdb_83682,OC1C2COC2C1C#N,2.39456,1.73657,1.3629,4.4321,67.81,-0.2686,0.0122,0.2808,972.5661,0.124656,-437.853867,-437.845923,-437.844979,-437.886968,29.237,-1605.3594122451,-1614.5950897071,-1623.4850097101,-1496.3680015441
gdb_118986,COCC1(C)CCC=C1,2.81748,1.04972,0.97072,1.0587,88.02,-0.2346,0.0306,0.2652,1389.6855,0.205088,-388.296899,-388.287012,-388.286068,-388.331899,36.686,-2167.618143898,-2181.8556955991,-2194.896587637,-2013.5841371771
gdb_52849,CC#CC1(C)CCCO1,2.39071,1.13323,0.96595,1.5751,86.75,-0.2414,0.0527,0.2942,1378.5985,0.181288,-387.081523,-387.071335,-387.070391,-387.118487,36.066,-2032.8103854281,-2045.0819514321,-2056.93685146,-1893.3797681551
gdb_81593,OC1C2CC1C2N1CC1,3.61024,1.18313,1.03554,2.1591,79.6,-0.2241,0.0793,0.3034,1206.4946,0.171641,-403.050037,-403.041953,-403.041009,-403.08303,31.794,-1864.44846571,-1877.1511303971,-1888.41303442,-1728.9033841651
gdb_35416,C#CC1CC2C=CCN12,2.61764,1.67867,1.36045,1.0554,81.7,-0.2156,0.0205,0.2361,1006.6715,0.148631,-364.757385,-364.749745,-364.748801,-364.789605,30.203,-1817.8251745191,-1829.0299752231,-1839.105887236,-1695.4220139611
gdb_89499,CC1CC2(O)CNC2=N1,3.03401,1.40773,1.16937,2.2138,77.32,-0.2273,0.0123,0.2396,1115.5359,0.160175,-419.184769,-419.176528,-419.175584,-419.217146,32.52,-1800.3898369541,-1812.104802475,-1822.7737104931,-1670.835583832
gdb_22241,CC(CCO)C(C)=NO,3.0569,0.74455,0.65832,1.476,82.4,-0.2396,0.0187,0.2584,1747.4793,0.190656,-441.446218,-441.434783,-441.433839,-441.483587,40.433,-1976.0371361621,-1988.413496169,-2000.861392202,-1829.611048557
gdb_26254,CN(C)c1ncc(o1)N,3.8344,1.13364,0.89174,2.8909,77.67,-0.1872,0.0344,0.2216,1300.2935,0.14793,-435.290099,-435.28069,-435.279745,-435.324504,33.484,-1717.88118858,-1727.974043336,-1738.04932784,-1595.976897677
gdb_129334,c1cnnc(n1)NC=N,4.49446,1.19062,0.94127,4.0996,76.62,-0.228,-0.0674,0.1606,1164.3205,0.103308,-429.055881,-429.048489,-429.047545,-429.088685,26.634,-1410.717415607,-1418.521117531,-1426.225045524,-1314.190216173
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_52296,O=COCC1CCC1=O,3.50414,0.98668,0.80762,5.918,70.35,-0.2557,-0.0348,0.2209,1374.5681,0.133993,-458.988848,-458.979854,-458.97891,-459.024161,31.253,-1701.9895231551,-1711.4548689111,-1720.937784919,-1587.752764723
gdb_46403,N=C1OCC1CCC#N,3.89438,0.8163,0.71712,4.6139,74.16,-0.279,0.0081,0.2871,1511.5814,0.136581,-418.023792,-418.015117,-418.014172,-418.058193,30.86,-1699.7179405751,-1709.383461702,-1718.865750201,-1584.804727441
gdb_164,C1CC2OC12,9.60877,6.57366,5.00982,1.8518,41.8,-0.2517,0.0951,0.3468,317.7261,0.091787,-231.102112,-231.097923,-231.096979,-231.128841,15.427,-1034.641231763,-1041.789186782,-1047.716636796,-965.409418811
gdb_95807,CC1OCCC(O)C1C,2.27415,1.46726,1.06768,1.6744,81.55,-0.2475,0.0746,0.3221,1228.5644,0.206121,-425.443059,-425.433585,-425.432641,-425.476473,37.038,-2122.6590065751,-2137.155091984,-2150.195984022,-1967.373746908
gdb_25739,c1c[nH]c(c1O)C(=O)N,2.78901,1.58071,1.01225,5.1094,72.59,-0.2054,-0.0183,0.1872,1092.2346,0.114812,-454.023447,-454.015654,-454.01471,-454.055627,30.104,-1563.168217121,-1571.609468189,-1579.906392187,-1459.976244598
gdb_133728,C(C(=O)CO)C(F)(F)F,3.12123,0.94386,0.86046,3.6742,51.82,-0.2627,-0.0317,0.2309,1291.013,0.094482,-605.336066,-605.326725,-605.32578,-605.37275,31.675,-1356.8407478851,-1363.421434768,-1371.124735252,-1263.2703708591
gdb_61546,CN(CC1(CC1)O)C=O,3.01451,1.0048,0.88571,2.7699,76.89,-0.2409,0.0255,0.2665,1375.7162,0.169189,-440.289225,-440.27928,-440.278336,-440.324682,36.054,-1877.865235639,-1889.399478568,-1900.661382591,-1743.610312598
gdb_112036,CC1(C)CC=CC1CO,2.2099,1.34164,1.04729,1.5283,86.05,-0.2377,0.0207,0.2584,1274.9981,0.205086,-388.301858,-388.292094,-388.29115,-388.335906,37.855,-2170.729961029,-2185.0446963371,-2198.085588375,-2016.0985657401
gdb_34576,N#CC1=NC2CCC2O1,4.50371,1.17357,1.06483,5.0923,71.96,-0.2699,-0.0582,0.2117,1111.4749,0.11443,-416.817425,-416.810269,-416.809324,-416.849598,26.708,-1570.563410686,-1579.405012496,-1587.701308985,-1467.623069272
gdb_18582,CC1OC2CC=CC12,3.5698,2.06803,1.6753,1.4905,72.41,-0.2413,0.0184,0.2596,842.3902,0.155195,-347.805771,-347.798826,-347.797882,-347.83676,27.244,-1763.964194522,-1775.604486472,-1785.681025994,-1643.282291151
gdb_102831,OCC(NC=O)C1CN1,1.81026,1.50327,0.92756,5.1666,72.83,-0.2335,0.025,0.2585,1278.2073,0.159542,-456.333285,-456.323746,-456.322802,-456.368063,34.208,-1756.909110835,-1767.808942165,-1778.477850183,-1628.60548315
gdb_81737,CC1C(O)C2CC12C#N,3.04082,1.2606,1.06284,4.3333,77.41,-0.2687,0.0185,0.2873,1158.4849,0.147315,-401.938686,-401.929894,-401.92895,-401.971954,33.006,-1794.9173309651,-1805.398613792,-1815.474525805,-1672.915776167
gdb_117574,COCC(C#C)N1CC1,2.81841,0.99909,0.81514,0.9729,82.16,-0.2394,0.0416,0.281,1470.8787,0.168156,-403.061089,-403.050959,-403.050015,-403.096791,36.127,-1871.383695178,-1882.802476451,-1894.064380474,-1737.538535514
gdb_6805,CCOCCC(C)O,6.22416,0.68281,0.64285,0.5302,76.53,-0.2464,0.0721,0.3186,1811.6047,0.197373,-387.339771,-387.329188,-387.328244,-387.376166,36.907,-1961.692907931,-1974.603905606,-1987.052429148,-1817.405370998
gdb_17556,CC12NC1CC21CC1,3.14598,2.08439,1.6206,1.7496,75.8,-0.2179,0.0815,0.2995,881.968,0.165672,-327.870125,-327.862559,-327.861615,-327.901432,30.032,-1792.075970213,-1804.215131818,-1814.884667345,-1664.856050571
gdb_118905,COCC1(C)CN=CO1,3.31523,1.03109,0.98251,2.1877,75.85,-0.2456,0.0269,0.2725,1316.3759,0.169969,-440.293144,-440.283725,-440.28278,-440.327956,33.876,-1880.3244434101,-1892.1887560731,-1903.450032587,-1745.6647770641
gdb_65255,CC1(CO1)C1OCC=C1,3.07482,1.4128,1.18822,1.4659,76.3,-0.2332,0.0146,0.2478,1104.027,0.158457,-423.007728,-422.999271,-422.998327,-423.041068,31.89,-1850.170125924,-1861.75017701,-1872.419085028,-1721.580354135
gdb_54839,NC(=O)C1C2OCC12O,2.65225,1.45544,1.11996,2.014,65.18,-0.2362,0.0246,0.2607,1076.386,0.123762,-475.000121,-474.991818,-474.990874,-475.033276,31.434,-1560.459260768,-1569.46903499,-1578.358954993,-1451.245711881
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_109187,CCC1=CCC(C1)C#C,3.4738,0.90474,0.77595,0.9305,91.71,-0.2323,0.0257,0.258,1531.3402,0.181892,-349.945317,-349.935846,-349.934902,-349.979924,35.675,-2084.015747337,-2096.7378648031,-2108.592764831,-1943.362115023
gdb_10858,OC1CCC(O)C=C1,3.71535,1.53388,1.30596,2.0729,69.19,-0.2535,0.0055,0.259,976.1202,0.15476,-384.947619,-384.939777,-384.938833,-384.979578,30.291,-1716.299238391,-1727.3760272591,-1737.452566781,-1595.969995078
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_83513,CC1C2OCC1C(C)=C2,2.93655,1.41712,1.35773,1.7589,82.98,-0.2299,0.0187,0.2485,1094.8302,0.183784,-387.100644,-387.092447,-387.091503,-387.132867,32.672,-2044.808985017,-2058.32992144,-2070.184821468,-1902.403347575
gdb_98080,CNC(=O)C(=O)C(C)O,3.31235,0.98327,0.81865,3.1634,71.39,-0.2538,-0.0747,0.1791,1420.8075,0.145075,-476.271644,-476.261224,-476.26028,-476.307827,36.015,-1730.499767061,-1739.9582102181,-1750.0341222311,-1609.815353654
gdb_44328,O=C1CC2C3C=CC1C23,3.08934,1.83371,1.49378,2.7888,75.63,-0.2295,-0.0227,0.2068,903.6409,0.138709,-384.714109,-384.707688,-384.706743,-384.744805,26.798,-1802.9400335301,-1814.0212149611,-1823.50350346,-1686.318113389
gdb_47452,O=C1OCOC1C1CN1,2.92826,1.42242,1.09564,3.8774,64.41,-0.2542,-0.0048,0.2493,1089.6377,0.125542,-475.022967,-475.015232,-475.014288,-475.056019,27.959,-1574.7953313821,-1584.1615307161,-1593.0514507191,-1465.517149068
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_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_123956,c1c2c(no1)OCCC2,3.49454,1.58208,1.13084,4.9302,69.93,-0.2442,-0.0032,0.241,1026.1483,0.127607,-437.889549,-437.882911,-437.881967,-437.920638,26.236,-1627.750188383,-1637.805392599,-1646.695312602,-1517.496229574
gdb_130167,c1c(n[nH]c1OC=O)N,5.4799,0.86722,0.76476,2.2131,66.85,-0.216,-0.019,0.1969,1384.4228,0.101692,-470.035768,-470.027562,-470.026617,-470.06914,29.503,-1422.295584166,-1429.588493764,-1437.291794248,-1326.228976338
gdb_33919,C#CC12CC1C=CCC2,3.31567,1.31742,1.12524,0.7023,87.8,-0.2246,0.0129,0.2375,1135.5848,0.160344,-348.727493,-348.719516,-348.718572,-348.75952,32.293,-1947.671846835,-1959.5543572591,-1970.223265277,-1818.7702030731
gdb_69634,CC12CC1C1(CN21)C=O,3.51989,1.21437,1.17547,3.7793,77.91,-0.2321,-0.0402,0.1919,1128.0744,0.145809,-401.874839,-401.866548,-401.865604,-401.907531,31.833,-1754.8527638421,-1765.6484286781,-1775.724340691,-1632.4897638601
gdb_130282,NC1=NOC(OC=N)=C1,7.37741,0.85194,0.76654,1.7695,70.1,-0.2343,-0.0137,0.2206,1394.0611,0.101138,-469.990088,-469.98195,-469.981006,-470.023726,29.235,-1393.630973046,-1400.966553256,-1408.670481249,-1297.731282612
gdb_18133,CC1C2CC(C#C)C12,3.2292,1.84968,1.47107,0.7979,77.2,-0.2504,0.049,0.2994,919.0006,0.153407,-310.605302,-310.597524,-310.59658,-310.63698,30.315,-1774.843945564,-1785.9621500261,-1796.038689548,-1654.850419566
gdb_64373,CC1(O)CCCC11CN1,2.04983,1.81624,1.34685,2.7459,80.8,-0.2332,0.0623,0.2955,1084.4995,0.19478,-404.342299,-404.333141,-404.332197,-404.375751,35.885,-2047.5028811541,-2061.3087066631,-2073.756602696,-1898.874864468
gdb_119168,COCC1(CC1)N2CC2,3.36818,0.99721,0.86447,0.8466,83.45,-0.221,0.0883,0.3093,1433.0647,0.192721,-404.28394,-404.27425,-404.273306,-404.318791,35.953,-2010.882083423,-2024.354074144,-2036.801970177,-1863.131951828
gdb_43791,N=C1OC2(CC2)C11CN1,2.4702,1.69263,1.18822,1.517,75.22,-0.2484,0.012,0.2604,1060.1357,0.136087,-417.95819,-417.950329,-417.949384,-417.99053,30.365,-1658.552095157,-1668.72840861,-1678.210697109,-1542.345585974
gdb_68243,CC12CC(C1)C1OCC21,2.78833,1.77271,1.40788,1.8553,80.88,-0.2426,0.0785,0.3211,1004.8422,0.185025,-387.064898,-387.057642,-387.056698,-387.09605,30.507,-2022.3780483031,-2036.4894706951,-2048.344370723,-1879.3003487221
gdb_78022,CC12OCC(O)C1C2O,2.63183,1.53059,1.32759,2.7433,70.94,-0.2207,0.0522,0.2729,1049.1368,0.158719,-460.141252,-460.132608,-460.131664,-460.173895,33.638,-1797.2817848771,-1808.743864271,-1819.412772289,-1667.9986156431
gdb_72727,CC12OCC11CCC2N1,2.62981,1.967,1.56346,1.5181,78.95,-0.2366,0.0458,0.2824,944.8117,0.171945,-403.017368,-403.009967,-403.009022,-403.048496,31.173,-1843.948374189,-1857.0796275231,-1868.340904037,-1707.232988359
gdb_21317,COCc1cn[nH]n1,7.32756,1.12977,0.99941,1.3471,63.19,-0.2554,-0.0022,0.2532,1130.5948,0.120422,-395.969314,-395.961696,-395.960752,-396.002795,25.993,-1420.776384877,-1429.326822511,-1437.624374018,-1320.7903558351
gdb_121101,CC1CCC(CCO)C1,4.54518,0.67471,0.61824,1.4278,89.42,-0.2608,0.0795,0.3403,1881.8005,0.229569,-389.510548,-389.500181,-389.499237,-389.546533,38.347,-2301.342194325,-2317.0556471941,-2331.282531242,-2134.5553221971
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_6267,CN(C)CC(=O)C#N,3.01327,1.41366,1.20009,4.199,67.02,-0.2407,-0.0864,0.1543,1057.694,0.128079,-379.920959,-379.911866,-379.910922,-379.955482,30.971,-1539.037358526,-1547.551400638,-1556.44194815,-1433.327819895
gdb_82829,OC1C2CN3CC1(O)C23,2.36029,2.00375,1.51458,2.8087,70.34,-0.2046,0.0651,0.2697,930.2924,0.148099,-439.013148,-439.00546,-439.004516,-439.044815,30.689,-1704.96705336,-1716.1404786141,-1726.2163906271,-1581.704832981
gdb_116362,CCC1CCCC=CC1,2.86956,1.05917,0.83239,0.309,94.52,-0.2326,0.0242,0.2568,1494.7816,0.230729,-352.378387,-352.368811,-352.367866,-352.412847,37.012,-2355.085830139,-2371.2962701361,-2385.522526675,-2187.5980304581
gdb_12933,OCC1C2OCC12O,3.49174,1.58637,1.31374,2.5537,60.45,-0.2319,0.0557,0.2876,946.4081,0.129429,-420.810337,-420.802519,-420.801574,-420.842697,29.127,-1493.8203150041,-1503.1344310911,-1512.024351094,-1386.8576409
gdb_83285,CC1COC2C(O)C2C1,3.05274,1.25078,1.1261,2.3338,77.79,-0.2321,0.0736,0.3057,1188.9557,0.18374,-424.210958,-424.202466,-424.201522,-424.243995,33.39,-1977.3561600801,-1990.6913538391,-2002.546253867,-1835.205291292
gdb_39335,C1C2COC3COCC123,2.83409,1.79161,1.32424,1.7629,73.93,-0.2414,0.0803,0.3217,987.9546,0.161957,-423.016251,-423.009022,-423.008078,-423.048004,28.558,-1855.5183851311,-1867.8690172691,-1878.537925287,-1725.932756559
gdb_8658,CCC(O)(C=O)C#N,2.27432,1.82786,1.46656,3.3235,61.9,-0.2802,-0.0609,0.2193,942.0222,0.115152,-399.813786,-399.804576,-399.803632,-399.847923,31.565,-1484.0562749641,-1491.608345779,-1499.905897286,-1384.842081992
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_101522,CC(CO)CC(=O)C#N,3.97778,0.71989,0.66495,4.2594,74.17,-0.2804,-0.0859,0.1946,1654.4761,0.144376,-439.103322,-439.09292,-439.091976,-439.139784,35.786,-1761.5520499261,-1771.022415754,-1781.098327767,-1641.298735202
gdb_113509,CCC1OC11COC1=O,3.83624,0.97316,0.87015,4.4301,69.92,-0.2727,-0.0147,0.2581,1354.538,0.134488,-458.966256,-458.957604,-458.95666,-459.000192,31.047,-1687.8128398271,-1697.492793661,-1706.975709669,-1572.7120015021
gdb_96329,CC1CCCOC(C)C1,2.05598,1.42234,0.9199,1.1368,89.31,-0.2397,0.0814,0.3211,1385.0524,0.229898,-389.511233,-389.501558,-389.500614,-389.545188,37.698,-2301.7720379901,-2317.9197270871,-2332.146611135,-2133.7113225921
gdb_88047,OC1CC11CCC1C#N,2.32915,1.38127,1.10164,3.9073,76.79,-0.2642,0.0261,0.2904,1158.9017,0.147309,-401.932934,-401.924247,-401.923303,-401.966463,32.54,-1791.3078991971,-1801.8550704691,-1811.930982482,-1669.4701242481
gdb_90795,CN1CC2C3C1C(=O)N23,2.53049,2.03191,1.45887,3.5717,71.31,-0.2143,-0.0072,0.2071,926.2465,0.137287,-417.97549,-417.968241,-417.967297,-418.007127,28.254,-1669.408000857,-1679.968349818,-1689.451265826,-1552.7603528471
gdb_35803,C#CC1CCC2COC12,3.01934,1.42479,1.12562,2.2604,80.56,-0.2426,0.0555,0.2981,1116.8189,0.160416,-385.852966,-385.845057,-385.844113,-385.885426,30.98,-1889.731430829,-1901.6559843561,-1912.324892374,-1760.8454747921
gdb_92570,CC1CC2CCN=C2O1,3.905,1.24548,1.02716,3.8023,80.37,-0.2392,0.0339,0.2731,1207.1006,0.173707,-403.185076,-403.17732,-403.176376,-403.217277,30.594,-1949.186653561,-1962.0951412001,-1973.357045223,-1813.1445848881
gdb_88106,CC1CC11CCN=CO1,3.4748,1.23465,1.07692,2.3472,80.17,-0.2369,0.0297,0.2667,1191.1489,0.172041,-403.155013,-403.146684,-403.145739,-403.187824,32.26,-1930.3218504941,-1942.8707754761,-1954.13205199,-1794.6625623111
gdb_20025,CCN1CC1C1CO1,4.3409,1.29489,1.15998,1.5002,72.3,-0.2246,0.0887,0.3134,1102.2589,0.164753,-365.005245,-364.996891,-364.995947,-365.038351,30.555,-1740.18913353,-1751.833190534,-1762.502726061,-1613.842078907
gdb_67824,CC12C=CC3CCC1C23,2.96989,1.73299,1.42627,0.2449,85.98,-0.218,0.0204,0.2384,1010.3958,0.185345,-349.968476,-349.961142,-349.960197,-349.9996,30.945,-2098.5482282681,-2112.6113324671,-2124.465604986,-1955.708982107
gdb_4677,Cc1ccc([nH]1)C#N,5.97723,1.33404,1.09809,4.9778,74.53,-0.2233,-0.0202,0.2032,1024.5245,0.10898,-341.650841,-341.643526,-341.642581,-341.682628,26.513,-1506.5543551411,-1514.4076302761,-1522.111558269,-1412.7549373301
gdb_7851,CC1CC1OC(C)=N,3.69332,1.29393,1.24622,1.2511,73.12,-0.2467,0.0327,0.2794,1100.9721,0.163911,-365.062772,-365.053724,-365.05278,-365.097052,32.513,-1776.287843773,-1787.496409531,-1798.165945058,-1650.6774847161
gdb_119246,CCOC1(CC1)CC=O,1.67158,1.4175,0.87369,2.7425,79.72,-0.2437,-0.0186,0.2251,1402.2028,0.179097,-424.216329,-424.206064,-424.20512,-424.252734,36.617,-1980.726510919,-1992.9491312211,-2004.8040312491,-1840.689092443
gdb_120349,OCCC1C=CC2CC12,3.9378,0.89239,0.79998,1.2367,83.8,-0.2264,0.0195,0.2459,1472.7289,0.18345,-387.078684,-387.069915,-387.068971,-387.112603,33.495,-2031.0288873771,-2044.1908886521,-2056.04578868,-1889.687505199
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_87214,CC1OC1(C)CC1CO1,4.27583,0.83572,0.77583,2.5725,79.1,-0.2577,0.0807,0.3383,1532.9412,0.1796,-424.19302,-424.18303,-424.182086,-424.228478,36.171,-1966.0999036381,-1978.4950889151,-1990.349988943,-1825.4682341391
gdb_10278,CC(=O)C(CO)C#N,2.65509,1.69087,1.09139,1.6031,61.86,-0.2705,-0.0421,0.2284,1041.8644,0.116114,-399.825893,-399.816797,-399.815853,-399.860683,30.85,-1491.6535264271,-1499.277133268,-1507.574684775,-1392.849096832
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_100803,CC(CO)C(O)CC#N,3.90968,0.72707,0.70158,4.4981,76.0,-0.275,0.03,0.305,1635.0109,0.168384,-440.293439,-440.282591,-440.281647,-440.329865,38.198,-1880.5095585651,-1891.477160867,-1902.73906489,-1746.862691745
gdb_112117,CCC1C=CCCC1C,2.57551,1.19417,0.96646,0.2268,94.21,-0.2336,0.0299,0.2635,1381.5442,0.230227,-352.383809,-352.374183,-352.373238,-352.417802,37.606,-2358.488183937,-2374.6672484841,-2388.893505023,-2190.7073375531
gdb_65957,OC1(CCC11CN1)C#N,2.27375,1.50458,1.40154,3.3574,72.95,-0.2586,0.0038,0.2623,1035.7316,0.135454,-417.975603,-417.96703,-417.966086,-418.008823,32.226,-1669.478909374,-1679.2084364191,-1688.691352427,-1553.8246081111
gdb_99845,CC(C)C(N)(CO)C#N,2.04305,1.25719,1.17901,3.6191,78.26,-0.2572,0.0277,0.2849,1239.0947,0.180886,-420.415117,-420.404355,-420.403411,-420.450277,39.682,-1944.5926601721,-1956.5027809921,-1968.3576810201,-1803.4138028251
gdb_47421,N=C1OCCC1C1CO1,2.79979,1.33262,1.0002,2.0319,72.55,-0.2605,0.0195,0.28,1183.5177,0.148813,-439.080619,-439.072453,-439.071509,-439.114439,29.928,-1747.3057130991,-1758.1791890511,-1768.255101064,-1625.3945195971
gdb_323,C(#N)C(=O)C#N,6.73683,2.93617,2.04492,0.6341,39.71,-0.3538,-0.1562,0.1977,520.8737,0.02554,-298.95295,-298.94752,-298.946576,-298.982096,16.955,-740.669580497,-742.595405618,-745.557248098,-703.324009871
gdb_106318,CCC12CC(C)C1C2O,2.79232,1.15968,1.01625,1.6118,86.22,-0.2362,0.0698,0.306,1329.0176,0.20471,-388.268218,-388.258313,-388.257369,-388.302586,37.739,-2149.6205582691,-2163.8468148081,-2176.887706846,-1995.1899658601
gdb_32646,CCn1cc(nc1)OC,5.0704,0.88107,0.79918,2.9473,79.96,-0.1905,0.0339,0.2244,1484.2312,0.159768,-419.239889,-419.230631,-419.229687,-419.274809,33.001,-1834.978133034,-1846.0549219021,-1856.72382992,-1707.019635299
gdb_77137,CC1C(OC1=N)C(N)=O,2.72192,1.27582,0.94977,1.9155,70.34,-0.2527,0.0157,0.2685,1223.6986,0.135384,-455.184225,-455.1751,-455.174155,-455.218781,33.032,-1663.7152392091,-1673.097753777,-1682.580042276,-1548.643266298
gdb_21249,COc1c(nno1)O,3.6663,1.93697,1.27768,2.6157,54.84,-0.219,-0.0278,0.1912,873.9697,0.082132,-451.752171,-451.744667,-451.743722,-451.784379,25.894,-1160.454903736,-1166.410591655,-1172.928527638,-1079.52255797
gdb_82274,CC1C2OC2C=C1C=O,3.14021,1.40055,1.06847,2.8298,75.96,-0.2534,-0.0701,0.1833,1105.0831,0.135549,-421.829324,-421.821393,-421.820449,-421.861793,29.984,-1738.5626302021,-1748.695645534,-1758.178561542,-1622.797259846
gdb_114101,CCC1OC2(C)CCC12,2.8607,1.22139,1.02808,1.4755,85.72,-0.2336,0.0815,0.3151,1305.2304,0.204978,-388.276392,-388.266963,-388.266019,-388.310678,36.06,-2154.749816835,-2169.274767658,-2182.315659696,-2000.267768688
gdb_787,c1(n[nH]nn1)O,10.18544,3.98278,2.8632,0.8171,36.17,-0.269,-0.0312,0.2378,406.9969,0.052337,-333.449362,-333.444983,-333.444039,-333.476952,15.375,-754.278995689,-758.640183239,-762.788017729,-701.969845449
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_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_104908,CCC1(CC1(C)C)C#C,2.04812,1.43297,0.99945,0.786,93.19,-0.2352,0.0548,0.29,1321.6524,0.202249,-351.12468,-351.113835,-351.112891,-351.159745,41.036,-2196.2250241901,-2209.8620497781,-2222.902941816,-2042.487829226
gdb_126682,CCN(C)c1cnno1,3.16587,1.21415,0.95894,5.4641,77.14,-0.2147,-0.0103,0.2044,1241.3277,0.146359,-435.243989,-435.234681,-435.233737,-435.278706,32.927,-1688.94674859,-1699.1029817551,-1709.178893768,-1567.238240495
gdb_129022,[N-]1[NH+]=NC=C2N=CN=C12,4.16624,1.79012,1.25212,3.2251,70.45,-0.2683,-0.0902,0.1781,879.1718,0.083266,-427.858979,-427.853513,-427.852569,-427.888835,21.446,-1287.502258403,-1294.737437173,-1301.255373156,-1202.496124209
gdb_16713,OC1CC2OC1C2=O,3.08044,2.28132,1.80991,3.736,56.92,-0.2501,-0.0161,0.234,756.1214,0.107337,-419.653378,-419.646771,-419.645827,-419.684133,25.184,-1395.669749787,-1403.9666737851,-1411.671229287,-1301.07088551
gdb_89782,CC1CC2(CC2)C1C=O,2.07223,1.48765,0.99253,2.9665,83.67,-0.2399,-0.02,0.2199,1262.1801,0.181013,-387.077291,-387.067977,-387.067033,-387.11192,34.826,-2030.1547673401,-2042.9747762101,-2054.829676238,-1889.2589165521
gdb_9385,CCNCC(O)C#N,5.99053,0.8346,0.76739,5.8058,70.26,-0.2589,0.0211,0.28,1466.6629,0.153292,-381.120729,-381.111481,-381.110537,-381.155341,32.352,-1664.052211542,-1674.2460952471,-1684.322634769,-1545.02755944
gdb_54029,CC(=O)C(C=O)C1CO1,2.19243,1.29012,0.93655,1.9644,69.81,-0.257,-0.0546,0.2024,1264.1748,0.131741,-458.961823,-458.952073,-458.951129,-458.998068,33.133,-1685.0310924301,-1694.0220413821,-1703.50495739,-1571.3791723861
gdb_13788,CCC1CC1C(C)=O,3.83296,1.20246,1.09704,2.5445,76.89,-0.2398,-0.0098,0.23,1196.7228,0.175288,-349.025291,-349.016008,-349.015064,-349.059572,33.432,-1901.372350288,-1913.3226316841,-1924.585163216,-1769.3852447731
gdb_70411,CC12CN1CC2(C)C=O,2.28133,1.50443,1.38268,3.4658,78.87,-0.2369,-0.0296,0.2073,1083.8965,0.168851,-403.117829,-403.108604,-403.10766,-403.151527,34.677,-1906.988555838,-1918.9752327561,-1930.237136779,-1771.885868138
gdb_106881,OCC12CC1(CC2)C=O,2.19241,1.46287,1.04407,2.5931,77.75,-0.2484,-0.03,0.2184,1187.2879,0.158304,-423.007775,-422.998778,-422.997834,-423.041717,33.278,-1850.1996188471,-1861.4408150731,-1872.109723091,-1721.987607476
gdb_25362,c1c(nc([nH]1)C=O)C=O,3.64204,1.06547,0.82432,8.0482,73.68,-0.2564,-0.0777,0.1787,1272.6399,0.089479,-452.79705,-452.789476,-452.788531,-452.829734,26.767,-1421.4446819621,-1428.246252013,-1435.356556492,-1331.939935747
gdb_31133,CCc1c(c[nH]c1N)O,1.95779,1.67537,0.96873,2.1036,78.86,-0.1797,0.0528,0.2325,1231.0796,0.159218,-419.23793,-419.227973,-419.227029,-419.272826,36.331,-1833.748842903,-1844.3870029801,-1855.0559109981,-1705.7752849521
gdb_37213,C1N=C2C3NC3C3C1N23,3.3796,2.05318,1.67133,2.543,71.87,-0.2372,-0.0272,0.2099,826.2927,0.127885,-396.82285,-396.816992,-396.816047,-396.852764,24.792,-1561.696708516,-1572.2413697521,-1581.130662246,-1450.601260138
gdb_12038,CC1(OC2CC12)C#N,3.8866,1.80708,1.57129,4.1306,64.85,-0.264,0.0088,0.2729,842.3993,0.117944,-362.630264,-362.623008,-362.622064,-362.661459,27.46,-1505.5704210291,-1514.349271939,-1522.646823446,-1404.766120251
gdb_45064,N=C1OC2CC2C1C#C,2.47411,1.74873,1.16931,3.0037,74.52,-0.2563,0.0171,0.2734,1037.5928,0.124293,-400.710798,-400.70308,-400.702136,-400.743294,29.87,-1652.258179887,-1661.636301892,-1670.526221895,-1543.143149913
gdb_10885,CC1N2CC1(O)C2C,2.68708,1.95883,1.67367,1.5344,72.23,-0.237,0.0737,0.3106,913.8118,0.164745,-364.989659,-364.981314,-364.98037,-365.021902,31.775,-1730.408778256,-1742.058482841,-1752.728018368,-1603.520183366
gdb_22616,CC1N2CC2(C)C1=NO,2.24849,1.59301,1.03984,0.8594,80.29,-0.2269,0.0053,0.2321,1183.5361,0.157426,-419.127915,-419.118601,-419.117657,-419.161592,34.883,-1764.713440268,-1775.7550886321,-1786.42399665,-1635.974948846
gdb_29314,Cc1c[nH]c(c1C)C#C,3.2134,1.25437,0.91237,1.3664,92.11,-0.1935,0.0061,0.1996,1268.6672,0.146454,-364.837026,-364.827536,-364.826591,-364.870975,35.091,-1867.800618788,-1877.8445278421,-1887.919812346,-1746.482421291
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_130376,C(=Nc1c(n[nH]n1)O)N,3.58257,1.09878,0.84113,4.8323,72.59,-0.201,-0.0165,0.1845,1271.3344,0.102827,-466.194225,-466.185906,-466.184962,-466.227609,29.984,-1360.85366794,-1368.075041512,-1375.778969505,-1264.434400054
gdb_80557,CC1OC2C(O)C2C=C1,2.79359,1.46386,1.26979,2.096,77.02,-0.2229,0.0075,0.2304,1078.6218,0.159566,-423.009673,-423.001558,-423.000614,-423.042124,32.105,-1851.3906309291,-1863.1852900931,-1873.854198111,-1722.243003639
gdb_89550,CC1CC2(CC(=O)C2)O1,5.08608,0.9062,0.88834,3.1738,76.32,-0.2354,-0.0222,0.2132,1360.2316,0.156985,-423.026286,-423.017621,-423.016676,-423.060311,32.855,-1861.8154379461,-1873.2649671601,-1883.9332476691,-1733.6555098221
gdb_61920,CC(NCC#N)C1CC1,4.03769,0.71045,0.65144,4.4297,84.15,-0.2419,0.0261,0.268,1736.2963,0.182244,-383.256687,-383.246738,-383.245794,-383.292566,36.13,-1981.852262065,-1994.273175211,-2006.128075239,-1841.3806073611
gdb_87495,CC1OC11C2CC1C2O,2.95623,1.42803,1.16218,2.8896,75.95,-0.2528,0.083,0.3358,1114.4496,0.158732,-422.955421,-422.94734,-422.946396,-422.987673,32.153,-1817.3470126611,-1829.1630071311,-1839.831915149,-1688.0745110801
gdb_16656,OC1CC2OC2C1=O,3.23642,2.26285,1.53718,3.0609,57.19,-0.2501,-0.0421,0.2081,797.1641,0.107091,-419.671725,-419.664938,-419.663994,-419.702969,25.416,-1407.18265741,-1415.366629788,-1423.07118529,-1312.890645034
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_30997,C(c1c([nH]c(=O)[nH]1)O)O,2.38602,1.3438,0.89911,3.8404,65.22,-0.1954,0.027,0.2224,1219.8982,0.112556,-491.127119,-491.118217,-491.117273,-491.160975,32.216,-1491.5474774061,-1499.292193484,-1507.5891174821,-1389.1511862951
gdb_38737,C1C2OC3CN1C1C2C31,2.47409,2.43106,2.41751,1.1554,71.71,-0.2088,0.0915,0.3003,768.9064,0.153418,-401.939451,-401.934175,-401.93323,-401.9687,24.193,-1795.3973753501,-1808.084979821,-1818.160264325,-1670.873861881
gdb_8797,CCC(=O)C(=N)NC,4.89181,1.14292,0.94253,2.0608,71.27,-0.2336,-0.0466,0.187,1252.7813,0.151999,-381.154436,-381.144684,-381.14374,-381.189908,33.296,-1685.203657405,-1695.081276574,-1705.157816096,-1566.718663043
gdb_50791,C#CC#CC(=O)NC=N,7.55588,0.61422,0.56804,5.2819,89.85,-0.2551,-0.0728,0.1823,1809.9393,0.087313,-415.570471,-415.561278,-415.560333,-415.605492,31.6,-1415.940173014,-1421.726433503,-1428.836737982,-1328.157939004
gdb_50936,O=CCC(C=O)C1CO1,2.63596,1.0022,0.78475,2.9606,69.87,-0.259,-0.0461,0.2129,1409.8975,0.132074,-458.945675,-458.936045,-458.9351,-458.982343,32.329,-1674.8980770981,-1683.9643271301,-1693.446615629,-1561.5115933611
gdb_46357,C1CC(C1)N2CCC2=O,3.34167,1.13731,0.99229,3.4216,81.13,-0.2352,0.0336,0.2688,1272.6403,0.172265,-403.162621,-403.154083,-403.153138,-403.19733,31.505,-1935.095938966,-1947.513714567,-1958.774991081,-1800.627662865
gdb_35662,N#CC1OCC(=C1)C#N,4.04396,0.99475,0.88075,2.6973,71.63,-0.2932,-0.0777,0.2155,1240.6878,0.08981,-415.626637,-415.618842,-415.617898,-415.659788,27.33,-1451.1848435081,-1457.848361579,-1464.959293567,-1362.229167668
gdb_39123,C1N2CCC12C1CCO1,3.40527,1.3041,1.15748,1.3813,78.23,-0.2324,0.0804,0.3128,1138.5606,0.172285,-403.081283,-403.073271,-403.072327,-403.1145,30.525,-1884.055611924,-1896.803457259,-1908.065361282,-1748.6510923951
gdb_4065,C1C(=NO)CN1C=O,8.3081,1.02394,0.92632,3.6192,64.67,-0.2514,-0.0197,0.2317,1156.6126,0.106128,-415.814778,-415.806955,-415.806011,-415.847817,27.158,-1336.074592548,-1343.607838093,-1351.312393595,-1242.548768661
gdb_34441,N#CC12COC3C1CC23,3.05864,1.74293,1.28981,3.0292,72.67,-0.2617,0.0163,0.2781,953.3404,0.126627,-400.717058,-400.710425,-400.709481,-400.748018,26.564,-1656.186386227,-1666.245355497,-1675.1352755,-1546.107502429
gdb_79867,CC1C2C3CCC2C13O,2.85582,1.53252,1.34359,1.3032,82.07,-0.2513,0.0747,0.3259,1070.36,0.183812,-387.064717,-387.056625,-387.05568,-387.096749,32.65,-2022.264469174,-2035.8512940421,-2047.705566561,-1879.7389775131
gdb_68590,CC1(O)C2CC1(O)CO2,2.10819,1.92377,1.58019,2.2834,70.09,-0.2419,0.055,0.2969,965.4008,0.158799,-460.137132,-460.128834,-460.12789,-460.169173,33.48,-1794.6964477971,-1806.375645305,-1817.044553323,-1665.0355181451
gdb_23210,CN1CC(=NO)C12CC2,2.59441,1.32262,0.97015,0.942,81.62,-0.2078,0.0044,0.2122,1245.1709,0.157478,-419.118381,-419.109297,-419.108352,-419.152031,34.301,-1758.730769462,-1769.916744896,-1780.585025405,-1629.975335297
gdb_90271,CC1=C2CC(O)C2CC1,2.49751,1.46078,1.15927,1.4172,86.45,-0.221,0.0214,0.2424,1164.8927,0.183071,-387.0804,-387.071793,-387.070848,-387.113361,33.767,-2032.105692821,-2045.3693505541,-2057.223623073,-1890.1631570211
gdb_88379,CC1OC1C(C)(C)C#N,2.11057,1.40616,1.20527,4.3288,78.94,-0.2737,0.0342,0.308,1183.3879,0.168118,-403.150777,-403.140582,-403.139638,-403.185858,37.023,-1927.6637223701,-1939.041715558,-1950.303619581,-1793.428879617
gdb_95351,OC1CCC2CCC2C1,2.83511,1.30384,1.03332,1.5014,84.75,-0.2576,0.0756,0.3332,1238.678,0.208766,-388.298928,-388.290675,-388.289731,-388.331346,33.714,-2168.891359659,-2184.1542610661,-2197.195153104,-2013.2371247
gdb_64388,CC1(C)OCOC1C#C,2.29238,1.60643,1.25917,1.0539,76.41,-0.2499,0.03,0.2798,1087.9523,0.156724,-422.99618,-422.986779,-422.985835,-423.030368,35.014,-1842.923651992,-1853.911334582,-1864.5802426,-1714.866007835
gdb_95686,CC1CCCC(=O)OC1,2.52598,1.37866,1.0698,2.9425,78.05,-0.2656,-0.003,0.2627,1210.0346,0.183358,-424.27022,-424.261353,-424.260409,-424.30391,33.744,-2014.5435984381,-2027.6434763221,-2039.49837635,-1872.802493027
gdb_71296,CC12CCCC3C(O1)C23,2.64445,1.86892,1.41473,1.4976,80.9,-0.2229,0.0856,0.3085,1007.5375,0.184558,-387.075386,-387.067859,-387.066915,-387.106697,31.492,-2028.959362695,-2042.9007301481,-2054.755630176,-1885.9814370451
gdb_126809,CCn1c(ccn1)C=O,2.15124,1.58167,0.9808,2.5414,78.93,-0.2584,-0.0612,0.1972,1192.9155,0.136809,-418.044374,-418.035936,-418.034991,-418.078266,30.228,-1712.633330813,-1722.447571573,-1731.929860072,-1597.400715598
gdb_26625,Cc1c([nH]cc1C#C)C,3.2273,1.24858,0.91044,2.8164,90.13,-0.1956,0.0192,0.2148,1269.5695,0.146294,-364.836788,-364.827118,-364.826174,-364.871793,35.133,-1867.6512716461,-1877.5822290801,-1887.658141093,-1746.9957236531
gdb_49343,N=CN1C(=N)COC1=O,2.36336,1.86539,1.04946,4.7783,67.06,-0.269,-0.0308,0.2382,1053.0446,0.102312,-470.056782,-470.049042,-470.048098,-470.089697,27.609,-1435.482058292,-1443.067387084,-1450.771315077,-1339.128678851
gdb_8330,CC1CC2(C1)CCC2,5.15371,1.21296,1.2096,0.0871,82.47,-0.2649,0.0879,0.3528,1138.7264,0.200827,-313.057004,-313.048824,-313.04788,-313.089457,32.009,-2057.605776054,-2072.0259328741,-2084.474456416,-1911.356645987
gdb_54075,NC(=O)C(NC=O)C#C,2.2444,1.29171,0.90958,3.8392,68.85,-0.2547,0.0024,0.2571,1244.4601,0.110703,-453.963688,-453.954215,-453.953271,-453.999073,33.567,-1525.66890679,-1533.055942738,-1541.352866736,-1424.488100612
gdb_55061,NC(=O)N1CC1CC#C,2.92191,1.17292,0.90748,3.631,75.24,-0.2436,0.0367,0.2803,1269.5125,0.134606,-417.980951,-417.971679,-417.970735,-418.015576,34.062,-1672.834827506,-1682.12572576,-1691.608641768,-1558.062176388
gdb_112038,CC1(O)CC=CC1CO,2.26126,1.37311,1.06536,2.1847,79.47,-0.2349,0.0265,0.2615,1221.7806,0.181407,-424.230416,-424.220903,-424.219959,-424.264248,36.654,-1989.5662302021,-2002.2607372721,-2014.1156373,-1847.914231069
gdb_51066,O=CCC12C3CC1CC23,3.58778,1.08831,1.04583,2.5183,79.96,-0.2394,-0.0219,0.2176,1217.9086,0.159358,-385.849161,-385.841232,-385.840288,-385.882607,30.152,-1887.343759084,-1899.255762431,-1909.924670449,-1759.0765269211
gdb_109717,OCC1C(O)C11CCO1,3.2826,1.08948,1.01139,3.0044,72.22,-0.2195,0.0554,0.275,1244.8536,0.158289,-460.109081,-460.100066,-460.099121,-460.142986,33.587,-1777.0941928381,-1788.3234663931,-1798.9917469021,-1648.602939962
gdb_91937,CC1CC2CC2C1(C)O,1.97983,1.70836,1.42592,1.2305,83.89,-0.2557,0.0741,0.3297,1105.212,0.205921,-388.295321,-388.286196,-388.285252,-388.328145,36.97,-2166.6279346961,-2181.3436482551,-2194.384540293,-2011.2284683911
gdb_108942,OCC1=NC2(CC2)CN1,3.27146,1.15275,0.92858,3.5939,78.7,-0.2151,0.0241,0.2392,1283.8887,0.16019,-419.205288,-419.196682,-419.195738,-419.23876,32.617,-1813.265694125,-1824.751618861,-1835.420526879,-1684.398563358
gdb_36088,C#CCC12CC(C1)OC2,3.61459,1.1586,1.08452,1.6129,79.88,-0.2382,0.0488,0.287,1173.0128,0.159485,-385.834462,-385.826495,-385.825551,-385.86709,31.655,-1878.120004293,-1890.0081622981,-1900.677070316,-1749.3394697681
gdb_49421,O=CC1C2C3CC1CC23,3.36317,1.46942,1.42618,2.5252,77.46,-0.2443,-0.0192,0.2251,990.1299,0.16199,-385.911889,-385.904951,-385.904007,-385.943417,28.156,-1926.706143636,-1939.240008402,-1949.90891642,-1797.235349211
gdb_34689,N#CC1C2C3OCC3N12,2.76423,1.91931,1.48008,4.048,68.4,-0.2561,0.0024,0.2585,887.5244,0.113852,-416.71981,-416.713014,-416.71207,-416.750957,26.451,-1509.309119651,-1518.376624701,-1526.673548699,-1405.724954003
gdb_25937,CC(=O)N1C=CNC1=N,2.82711,1.5875,1.02314,5.9265,74.87,-0.1917,-0.0096,0.1821,1109.8932,0.124087,-434.113287,-434.104614,-434.103669,-434.147185,31.578,-1607.2726871861,-1616.0502830781,-1624.9395755721,-1498.421210992
gdb_51846,C1CN(C(=O)N1)CC=O,3.09237,1.10616,0.88459,4.4558,70.1,-0.2362,-0.0317,0.2045,1281.8186,0.136739,-455.197892,-455.189223,-455.188279,-455.232571,30.408,-1672.2914047121,-1681.9600633841,-1691.442979392,-1557.2966154081
gdb_14031,OCC1NC11COC1,5.50015,1.15449,1.08131,1.46,64.63,-0.2479,0.0543,0.3022,1099.5675,0.142241,-400.936179,-400.928274,-400.92733,-400.969025,28.659,-1560.516364087,-1570.664439635,-1580.147983152,-1447.121095224
gdb_14870,OCC1OCC1C=O,2.88234,1.77206,1.19938,3.6071,61.06,-0.2536,-0.0382,0.2154,976.398,0.129127,-420.852016,-420.843817,-420.842872,-420.885624,28.44,-1519.9742626151,-1529.049297773,-1537.939217776,-1413.794719743
gdb_48508,O=CC12C3C1N1CC3C21,4.98263,1.3007,1.29369,2.9829,73.64,-0.2364,-0.0308,0.2056,991.2228,0.125151,-400.658975,-400.652309,-400.651365,-400.690308,26.07,-1619.7387809801,-1629.7770424531,-1638.666962456,-1509.893958039
gdb_15512,O=C[C-]1[NH2+]CCC1=O,3.35219,1.78957,1.20495,10.5654,68.35,-0.2003,-0.0069,0.1934,952.1562,0.12026,-399.786072,-399.778746,-399.777801,-399.818042,26.393,-1466.665490538,-1475.3997883091,-1483.696712307,-1366.091485563
gdb_48798,O=CC12OC1CC21CC1,2.77078,1.46796,1.14718,3.953,74.28,-0.2563,-0.0421,0.2142,1087.8244,0.134153,-421.773089,-421.765062,-421.764117,-421.805817,30.32,-1703.2746615871,-1713.347436055,-1722.829724554,-1587.671816062
gdb_123494,C1CN1Cc2nnon2,5.10239,0.94802,0.89674,3.4028,67.35,-0.256,-0.0704,0.1856,1277.1695,0.112378,-450.03164,-450.024048,-450.023104,-450.0652,27.055,-1407.434288519,-1416.001041387,-1424.297965385,-1304.74808825
gdb_27720,C(#N)c1c(nc([nH]1)N)O,2.9936,1.3167,0.91547,6.5791,71.25,-0.2061,-0.0068,0.1993,1163.6912,0.091418,-448.987586,-448.979578,-448.978634,-449.020012,29.706,-1380.132626947,-1386.661230583,-1393.772162571,-1290.105793244
gdb_13921,C1CC2(C1)C(=O)CN2,3.38048,1.93138,1.54907,2.5089,68.76,-0.2367,-0.023,0.2137,873.0318,0.142605,-363.84598,-363.838635,-363.837691,-363.877734,27.763,-1640.591532559,-1651.0916406561,-1660.575184173,-1526.76704754
gdb_120549,CCCC1CC(CC)C1,5.15429,0.57491,0.55851,0.1251,97.65,-0.2756,0.0884,0.364,2174.9491,0.251463,-353.56539,-353.554423,-353.553479,-353.602201,40.536,-2472.089275752,-2489.2039562181,-2504.616832276,-2292.705787958
gdb_36417,C#CCN1CC2NC2C1,3.94684,1.07044,1.00527,2.3185,80.97,-0.2059,0.0506,0.2565,1235.1717,0.160225,-381.9969,-381.988628,-381.987684,-382.030057,31.995,-1819.176201396,-1830.8723416471,-1841.541249665,-1690.367428966
gdb_123777,c1c(nncn1)C2CC2,4.50077,1.16009,0.99469,3.1762,78.34,-0.2334,-0.0681,0.1653,1172.4374,0.126392,-396.925413,-396.918207,-396.917263,-396.957612,27.166,-1626.055914083,-1635.7546931871,-1644.64461319,-1516.39432377
gdb_40950,C1CC2(COCC=C2)O1,3.57538,1.30134,1.15183,2.5493,78.02,-0.2319,0.005,0.237,1122.0891,0.160419,-423.007929,-423.000114,-422.99917,-423.040614,30.052,-1850.2962552331,-1862.279167097,-1872.948075115,-1721.295465049
gdb_79583,CC1N2C3CC3(O)C12C,2.10578,1.72753,1.50245,1.7026,79.0,-0.2256,0.0689,0.2945,1042.7639,0.169182,-403.087623,-403.078554,-403.07761,-403.12061,35.047,-1888.034018984,-1900.1185873061,-1911.380491329,-1752.485172385
gdb_99363,C#CCOCC(=O)CO,6.75588,0.57304,0.53558,4.8607,73.0,-0.249,-0.015,0.234,1964.5412,0.130451,-458.904571,-458.89396,-458.893016,-458.941936,35.585,-1649.104947162,-1657.555610865,-1667.038526873,-1536.155837198
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_47278,N=C1OCCC(=O)C=C1,3.32897,1.29055,0.97296,2.1241,77.62,-0.2579,-0.0849,0.173,1155.6555,0.125791,-437.917159,-437.909459,-437.908514,-437.949971,28.844,-1645.0757118731,-1654.464501531,-1663.353794025,-1535.902951071
gdb_105055,CCC1(CO1)C1(C)CC1,2.58862,1.25449,1.10996,1.6829,84.83,-0.2604,0.0908,0.3513,1265.4083,0.203933,-388.267887,-388.257943,-388.256999,-388.302594,37.882,-2149.41285279,-2163.6146364781,-2176.655528516,-1995.194985932
gdb_114812,CCC1CC2OCC12O,2.55823,1.24044,1.09764,0.7834,78.18,-0.2419,0.0619,0.3038,1238.4502,0.181616,-424.193464,-424.184374,-424.18343,-424.227513,34.577,-1966.3785176341,-1979.3384610111,-1991.193361039,-1824.862687954
gdb_16491,CC1C2CN3C2C13C,2.73315,2.60625,1.74762,1.6707,74.49,-0.2308,0.0916,0.3225,841.3267,0.165829,-327.868773,-327.861336,-327.860392,-327.899926,29.261,-1791.227578045,-1803.447688311,-1814.117223838,-1663.911022017
gdb_120130,OCCC1C2NC(=O)C12,2.88799,1.21366,1.14555,5.3231,72.03,-0.2358,0.0153,0.251,1148.5447,0.148,-439.070559,-439.062097,-439.061153,-439.104016,31.678,-1740.992972559,-1751.680705847,-1761.75661786,-1618.8539932901
gdb_37567,C1C2N3C1C21CCCC31,3.64263,1.60881,1.37954,1.9642,82.65,-0.2172,0.0795,0.2966,995.6721,0.173648,-365.905591,-365.898748,-365.897804,-365.936824,28.576,-1910.483153459,-1923.9651843241,-1935.227088347,-1774.089679746
gdb_86478,CN1CC(C1)(C#N)C#N,2.36988,1.34303,0.99051,4.934,75.28,-0.2539,-0.0141,0.2399,1202.9677,0.123953,-396.919013,-396.910284,-396.90934,-396.952636,31.276,-1622.039856483,-1630.78293938,-1639.672859383,-1513.271838986
gdb_4453,c1(c(oc(=O)o1)O)N,3.5714,1.98328,1.2841,3.2353,49.38,-0.2232,0.034,0.2573,846.1286,0.071492,-471.711417,-471.704208,-471.703264,-471.743015,25.652,-1147.152340445,-1152.404590775,-1158.330158262,-1072.574778322
gdb_62186,CC(COCC#N)C#N,5.25826,0.62581,0.57747,1.2244,74.69,-0.3034,-0.0066,0.2968,1808.5642,0.134104,-418.021348,-418.011363,-418.010419,-418.057641,33.684,-1698.1843085791,-1707.027792916,-1716.510708924,-1584.458342473
gdb_123864,c1c2c(n[nH]1)CCCC2,3.35003,1.50514,1.08433,1.9234,80.86,-0.2262,0.0261,0.2523,1107.9972,0.16444,-382.120484,-382.113353,-382.112408,-382.151901,28.914,-1896.726273652,-1909.1384016721,-1919.806682181,-1766.8256355621
gdb_111680,CC1CCN2C(CO)C12,2.41767,1.29425,1.13455,2.1115,80.94,-0.2255,0.062,0.2875,1218.5901,0.195654,-404.323395,-404.31434,-404.313396,-404.357148,34.695,-2035.640451018,-2049.5109099541,-2061.958805987,-1887.201314541
gdb_116370,COC1CCCN=CO1,3.17411,1.21468,0.97556,2.0527,77.57,-0.2425,0.0239,0.2664,1259.0737,0.171523,-440.285294,-440.276303,-440.275358,-440.319846,32.758,-1875.3984977601,-1887.5313842751,-1898.792660789,-1740.5756790741
gdb_105176,CCC1(CC1O)C#CC,2.16435,1.02015,0.7958,1.3924,89.25,-0.2259,0.0557,0.2816,1550.3798,0.179295,-387.055801,-387.044784,-387.04384,-387.093622,38.925,-2016.66959893,-2028.4209599731,-2040.275860001,-1877.77675687
gdb_90103,CN1CC23CC(C2O)C13,3.54465,1.27555,1.19239,1.0094,81.69,-0.2076,0.0748,0.2824,1131.5815,0.170775,-403.004102,-402.996081,-402.995137,-403.036049,32.362,-1835.623839795,-1848.3660375491,-1859.627941572,-1699.422383836
gdb_65472,CC1(CC1)OC2(CC2)C,2.77544,1.22783,1.07274,1.0546,85.75,-0.2354,0.0877,0.323,1273.5319,0.203145,-388.258817,-388.249036,-388.248092,-388.292994,38.329,-2143.7213461601,-2158.025413815,-2171.066305853,-1989.1708995321
gdb_91821,CC1CC2CC2(O)C=C1,3.28426,1.22661,1.03458,1.643,84.33,-0.2258,0.0111,0.2369,1233.1049,0.183096,-387.09179,-387.083216,-387.082271,-387.124513,34.41,-2039.2530203311,-2052.5373858611,-2064.39165838,-1897.1611373891
gdb_41385,C1CC23OCC2=CCC13,2.57233,1.99321,1.34348,1.3311,81.06,-0.231,0.0054,0.2364,988.8844,0.161051,-385.846595,-385.839451,-385.838507,-385.878026,29.031,-1885.73357099,-1898.138168902,-1908.80707692,-1756.201908192
gdb_98517,COC(=O)C1(CC1)C=O,2.88468,1.22328,0.92468,1.9933,70.75,-0.2557,-0.0298,0.226,1253.3097,0.133749,-458.997029,-458.987636,-458.986692,-459.03206,32.666,-1707.1231742841,-1716.338143949,-1725.821059957,-1592.709458314
gdb_133041,CNc1ccc(nc1)F,4.89852,0.9832,0.82468,4.5182,76.71,-0.2048,-0.0234,0.1814,1316.5452,0.125496,-442.090162,-442.082308,-442.081364,-442.122651,29.65,-1644.805883003,-1654.098036275,-1662.987956278,-1535.465577298
gdb_5036,Cn1ccccc1=O,3.48521,2.30499,1.39942,3.7931,71.19,-0.2114,-0.0337,0.1777,847.4273,0.121153,-362.73548,-362.728605,-362.727661,-362.766598,25.822,-1571.594407973,-1580.6123398121,-1588.909891319,-1470.741789002
gdb_45859,O=C1NC=CCC11CN1,2.60433,1.80402,1.19347,3.2294,74.79,-0.2222,-0.0124,0.2098,1021.5455,0.138895,-418.034204,-418.026713,-418.025769,-418.066176,29.336,-1706.251564283,-1716.660056066,-1726.142972074,-1589.814131788
gdb_59002,CC(O)C1=CC2OC2C1,3.73524,1.07652,0.91562,2.1347,76.57,-0.2437,-0.0043,0.2395,1291.4713,0.158709,-423.01359,-423.005072,-423.004128,-423.046925,32.766,-1853.8485836821,-1865.3903567191,-1876.059264737,-1725.2556743481
gdb_31581,COc1nc(c(o1)N)N,3.36942,1.192,0.89063,1.049,69.47,-0.1831,0.0406,0.2237,1264.4078,0.125228,-471.226627,-471.217757,-471.216813,-471.260045,32.439,-1541.718704483,-1550.3720535931,-1559.261973596,-1432.310000297
gdb_98358,CNC(=O)C(C)CC=O,3.62663,0.74598,0.71013,4.9669,78.17,-0.2482,-0.0253,0.2229,1654.2362,0.167784,-440.331346,-440.320247,-440.319303,-440.36996,37.213,-1904.296542228,-1915.106639771,-1926.368543794,-1772.0226651
gdb_68439,CC12CC(C1)CN2C=O,2.67539,1.54088,1.16526,4.4928,80.92,-0.2292,0.0411,0.2703,1107.0604,0.172575,-403.165712,-403.157699,-403.156755,-403.198506,31.552,-1937.0355692851,-1949.7827871111,-1961.044691134,-1801.3656134491
gdb_101108,OCC(O)C12CC(C1)C2,3.44119,1.04674,0.94634,2.4721,78.73,-0.2537,0.0607,0.3143,1310.3844,0.183105,-424.169024,-424.160296,-424.159351,-424.202677,33.954,-1951.042197674,-1964.229299309,-1976.083571828,-1809.27787443
gdb_85063,CC1OC(=O)C(N)C1C,2.3451,1.53767,1.08765,3.2759,74.36,-0.2412,0.0127,0.2539,1167.3617,0.17141,-440.335497,-440.326233,-440.325289,-440.369165,34.871,-1906.901332087,-1918.862908645,-1930.124812668,-1771.523795445
gdb_53427,CC#CC1COCC1=O,3.30922,0.94567,0.77305,1.8447,77.93,-0.2346,-0.027,0.2077,1470.6248,0.134382,-421.819823,-421.81058,-421.809635,-421.856412,31.969,-1732.6006671931,-1741.9103907171,-1751.3926792161,-1619.420633917
gdb_47883,C1COCC(=O)C(=O)N1,2.37403,1.66344,1.1048,5.1679,66.57,-0.2359,-0.0593,0.1766,1071.0944,0.125204,-475.048778,-475.040672,-475.039727,-475.082015,29.62,-1590.9919661811,-1600.125359676,-1609.0146521701,-1481.829873032
gdb_78219,CC1C2C(O)C(C)(C)N12,2.16771,1.53868,1.4295,1.7299,82.11,-0.2235,0.0606,0.2841,1108.1784,0.192728,-404.303918,-404.294275,-404.293331,-404.337286,37.597,-2023.4184582251,-2036.9199418691,-2049.367837902,-1874.737730783
gdb_13175,OC(C#C)C1CCC1,3.93009,1.34868,1.17837,1.2956,73.55,-0.2615,0.0315,0.2929,1065.865,0.152635,-347.753245,-347.74473,-347.743785,-347.786294,31.673,-1731.003656788,-1741.658759608,-1751.734671621,-1611.6144219571
gdb_27861,NC1=[NH+]C([O-])=CC(=N)N1,1.98866,1.88902,0.96921,8.0683,75.38,-0.1728,-0.0145,0.1583,1133.3651,0.114783,-450.177281,-450.169239,-450.168294,-450.209608,31.192,-1498.825326788,-1507.109700606,-1515.405997095,-1395.365407922
gdb_63523,CC1(C2(N1)CC(=O)C2)C,3.37588,1.05833,0.96299,2.8863,80.36,-0.2382,-0.0238,0.2144,1299.3793,0.168117,-403.140578,-403.131228,-403.130284,-403.174728,35.539,-1921.263758079,-1933.1719963721,-1944.433900395,-1786.4447044471
gdb_54368,NC(=O)C12C3C4C1N4C23,4.07579,1.40749,1.21956,2.9751,68.86,-0.2258,0.0112,0.2371,993.818,0.112578,-416.712772,-416.705383,-416.704438,-416.744954,28.156,-1504.892711309,-1513.588103522,-1521.884400011,-1401.958017476
gdb_122074,CCCCC(OC)C#C,2.94547,0.70177,0.58776,0.785,89.7,-0.2618,0.0395,0.3014,1961.8482,0.202151,-388.253889,-388.242433,-388.241489,-388.291371,40.412,-2140.6289818081,-2153.8819718881,-2166.922863926,-1988.1524524251
gdb_114479,OCC1OC2C3OC3C12,3.39437,1.35246,1.2423,3.6213,66.79,-0.2484,0.0437,0.2921,1040.1657,0.135788,-458.874291,-458.866792,-458.865847,-458.906577,29.008,-1630.1039746421,-1640.507446353,-1649.989734852,-1513.967746467
gdb_23459,ON=C1C=CCC2OC12,3.31763,1.34024,1.0324,1.9854,77.28,-0.2303,-0.0379,0.1923,1123.2477,0.125195,-437.843359,-437.835907,-437.834963,-437.875297,29.018,-1598.7655476731,-1608.309959563,-1617.199879566,-1489.044344005
gdb_25819,c1c(oc(n1)O)C(=N)N,4.17852,1.14067,0.89667,2.8609,68.69,-0.2199,-0.0215,0.1984,1201.765,0.102466,-470.048129,-470.040283,-470.039339,-470.080782,29.44,-1430.052222915,-1437.571035753,-1445.274963746,-1333.534436116
gdb_91038,CC1CC2C3OC3C12C,2.10514,1.85041,1.54305,1.7327,81.09,-0.248,0.0759,0.324,1026.4487,0.181821,-387.037354,-387.02898,-387.028036,-387.069596,33.519,-2005.093940407,-2018.5038077371,-2030.358707765,-1862.700225636
gdb_102718,CCC(CC1CO1)C#C,2.79968,0.85876,0.72413,1.8092,84.51,-0.2571,0.0471,0.3042,1624.7458,0.179821,-387.038894,-387.028611,-387.027667,-387.074954,37.133,-2006.0603042671,-2018.2722569161,-2030.127156944,-1866.0624188581
gdb_124174,CC#Cc1nc(on1)N,6.82191,0.76368,0.69003,2.3175,77.37,-0.2365,-0.0224,0.2141,1574.6398,0.100699,-432.854675,-432.84599,-432.845046,-432.890307,30.229,-1445.333949592,-1452.326909888,-1460.0308378811,-1350.9415357761
gdb_10969,CC12CC(CC1)C2=O,2.70436,2.41201,1.81044,2.8415,71.23,-0.2283,0.0002,0.2285,827.5371,0.154962,-347.820486,-347.813263,-347.812319,-347.851566,28.227,-1773.1979894571,-1784.6638339051,-1794.740373427,-1652.5731894051
gdb_35156,C#CC1CC1(C#N)C#N,2.53848,1.32615,1.03499,4.6081,75.25,-0.2868,-0.0331,0.2537,1128.7257,0.087669,-378.440577,-378.432089,-378.431145,-378.473883,30.506,-1471.1063717311,-1477.3356535741,-1484.446585562,-1382.5039834581
gdb_125008,CC1=C(N)C(=N)NN=N1,2.39407,1.87692,1.05939,2.1677,79.64,-0.204,-0.0409,0.1631,1079.1204,0.125575,-430.245637,-430.237305,-430.23636,-430.278258,31.659,-1529.448393497,-1538.439342449,-1547.328634943,-1419.435398144
gdb_48289,O=CC(CCC#N)C#C,2.56365,0.88075,0.68415,3.9804,76.37,-0.2714,-0.0522,0.2192,1552.5791,0.121032,-400.736332,-400.726469,-400.725525,-400.772524,33.724,-1668.2809946931,-1676.3131098931,-1685.203029896,-1561.4852379831
gdb_76182,CN1C(C)(C)C1(C)C#N,2.06041,1.44414,1.19948,4.9198,84.53,-0.2403,0.029,0.2693,1195.5782,0.179116,-383.266259,-383.255457,-383.254513,-383.301367,39.159,-1987.858778213,-1999.744426182,-2011.59932621,-1846.9033140701
gdb_66898,CC12C3N1C=NC2C3=O,2.55176,1.95277,1.52209,3.3211,68.86,-0.2348,-0.037,0.1978,901.2281,0.113063,-416.781098,-416.774124,-416.77318,-416.81234,27.178,-1547.767891243,-1556.723699691,-1565.020623689,-1444.24333895
gdb_62039,CC(COC1CC1)C#C,4.23522,0.71591,0.66974,0.9174,85.86,-0.2495,0.0559,0.3054,1733.1901,0.179568,-387.034241,-387.024,-387.023056,-387.070352,37.355,-2003.1405048901,-2015.378812917,-2027.233712945,-1863.17462244
gdb_106663,OCC12CC1(O)C(=O)O2,2.74711,1.31361,1.0568,2.8778,62.27,-0.2697,-0.007,0.2627,1122.821,0.110555,-494.879781,-494.871227,-494.870283,-494.913309,31.227,-1497.2157662031,-1505.179482922,-1513.47640692,-1394.9738423061
gdb_129660,C(=O)c1c(c(on1)N)N,3.2202,1.367,0.96315,3.3472,68.98,-0.2054,-0.0645,0.1409,1125.5345,0.101436,-470.002743,-469.994435,-469.993491,-470.03557,30.247,-1401.572099441,-1408.801003121,-1416.504931114,-1305.163499208
gdb_36114,N#CCC12NC1C1OC21,3.86154,1.14401,1.04666,5.6685,68.63,-0.2396,0.0155,0.2551,1128.9405,0.111772,-416.708295,-416.700792,-416.699848,-416.740922,28.396,-1502.083353516,-1510.707209703,-1519.004133701,-1399.427901188
gdb_10274,CC(=O)C(=NC)NC,2.3596,1.96777,1.09478,2.3986,73.63,-0.2246,-0.0448,0.1798,1094.3817,0.150995,-381.139023,-381.12896,-381.128016,-381.174884,34.13,-1675.531861188,-1685.214325058,-1695.29086458,-1557.290967827
gdb_55959,NC(=O)NC1CC=CC1,3.80142,0.92911,0.90291,3.3352,77.55,-0.2402,0.0214,0.2616,1363.3656,0.161048,-419.261648,-419.252864,-419.251919,-419.296587,32.978,-1848.632101365,-1860.006329499,-1870.674610008,-1720.685526301
gdb_24757,C#CC(=O)n1ccnc1,3.69157,1.31071,0.96728,2.0055,73.17,-0.2489,-0.0793,0.1696,1113.4042,0.089791,-415.623318,-415.615866,-415.614922,-415.655745,27.169,-1449.102141137,-1455.980894795,-1463.091826783,-1359.6921487811
gdb_62519,CC1(O)C(C=O)C1C#C,1.67457,1.57013,1.02419,3.9583,77.12,-0.2418,-0.0276,0.2141,1214.5357,0.131415,-421.787038,-421.77728,-421.776336,-421.821471,35.755,-1712.0277846281,-1721.014341017,-1730.497257025,-1597.494841948
gdb_68711,CC12CC1(C#C)C1OC21,2.43568,1.63813,1.34482,2.0739,79.3,-0.239,0.0333,0.2723,1023.5034,0.133901,-384.602978,-384.594775,-384.59383,-384.635387,31.969,-1733.2043308511,-1743.1672912441,-1752.649579743,-1617.6573336271
gdb_119385,COCC12CC(O1)C2C,2.89757,1.09909,0.95549,1.2918,80.03,-0.2346,0.0723,0.3069,1347.3712,0.180576,-424.148642,-424.139251,-424.138306,-424.183376,34.648,-1938.2523092361,-1951.023372404,-1962.877644923,-1797.166323221
gdb_106716,COC12CC1(C)C1OC21,2.47432,1.56879,1.25182,2.5507,75.44,-0.2427,0.0736,0.3162,1092.6832,0.157205,-422.954825,-422.946041,-422.945097,-422.988233,32.934,-1816.9730172971,-1828.34787294,-1839.016780958,-1688.42591612
gdb_100708,CC(C(O)CO)C(N)=O,2.85552,1.00514,0.78174,2.8181,71.74,-0.2444,0.0268,0.2712,1436.3826,0.169661,-477.452743,-477.442469,-477.441524,-477.488664,37.989,-1843.7983995381,-1855.125564497,-1866.386841011,-1709.578617001
gdb_52935,CC#CC12CC(N1)C2O,3.2517,0.98747,0.86567,2.3618,84.11,-0.2358,0.0325,0.2683,1401.5004,0.147384,-401.856521,-401.847784,-401.84684,-401.89165,32.363,-1743.3580539801,-1753.8738498021,-1763.949761815,-1622.5242934311
gdb_49253,C1C=CCN=C(N1)C=O,3.22551,1.25975,0.91744,2.7433,79.53,-0.2307,-0.0538,0.1769,1224.7049,0.137262,-418.022243,-418.014011,-418.013067,-418.055888,30.003,-1698.745929134,-1708.689436748,-1718.172352756,-1583.358319196
gdb_103450,CCC1(O)C2CC=CC12,2.61835,1.38989,1.19462,1.2066,83.16,-0.2172,0.0196,0.2368,1156.4398,0.182448,-387.088853,-387.080083,-387.079139,-387.121914,34.627,-2037.410026398,-2050.571400164,-2062.426300192,-1895.530241498
gdb_32187,COc1cccn1C=O,2.60945,1.45157,0.9383,3.9296,75.11,-0.2047,-0.0277,0.177,1194.8596,0.124709,-437.928931,-437.920697,-437.919753,-437.962078,29.948,-1652.4627478211,-1661.5164476731,-1670.406367676,-1543.5002025341
gdb_86790,CC1OC(CC#C)C1O,3.12331,1.00149,0.8674,1.0646,77.67,-0.2489,0.0398,0.2887,1379.856,0.15633,-422.973288,-422.96343,-422.962486,-423.009125,35.779,-1828.5587159641,-1839.2596269411,-1849.928534959,-1701.535834148
gdb_48278,N=CN(CC1CO1)C=O,2.43927,1.15856,0.8336,3.4069,72.58,-0.2539,-0.0238,0.2301,1343.8756,0.135393,-455.141432,-455.132365,-455.131421,-455.176631,31.505,-1636.862246572,-1646.281156662,-1655.76407267,-1522.193761948
gdb_96640,C[NH+]=C(N)C(O)C([O-])=O,2.47188,1.34115,0.93313,8.8784,68.69,-0.2283,-0.0283,0.2,1230.0398,0.134441,-492.329519,-492.320274,-492.31933,-492.363725,33.555,-1618.2126790921,-1627.519265071,-1637.002181079,-1502.665054359
gdb_22786,CCC1OC(C)C1=NO,2.58696,1.10251,0.87281,1.0003,79.69,-0.2442,-0.0009,0.2433,1398.0515,0.168178,-440.233791,-440.223729,-440.222785,-440.269101,36.273,-1843.0799017331,-1854.540726109,-1865.802630132,-1708.732734869
gdb_60289,CC(C)OC=NCC#C,3.29373,0.72182,0.6583,2.7358,85.26,-0.2455,0.025,0.2705,1781.4716,0.166837,-403.116277,-403.105519,-403.104575,-403.153159,38.044,-1906.0146618701,-1917.039367491,-1928.301271514,-1772.909962826
gdb_37160,C1C2N1C1C3N4CC23C14,4.17264,1.84433,1.64147,1.7667,74.66,-0.2312,0.0752,0.3064,841.2789,0.138855,-380.707646,-380.701997,-380.701053,-380.737208,25.007,-1638.009333024,-1649.574323894,-1659.057239902,-1520.315627511
gdb_105808,CCC12C(O)C1N1CC21,2.41905,1.4501,1.20649,1.4438,78.98,-0.2183,0.0587,0.2771,1144.3596,0.170096,-403.051495,-403.042761,-403.041817,-403.084713,33.836,-1865.3633738321,-1877.658157669,-1888.920061692,-1729.9594818121
gdb_86646,CC1CN(C=O)C(=N)C1,3.39656,1.15633,0.89037,5.1855,78.5,-0.2464,-0.0208,0.2257,1300.1763,0.160678,-419.263059,-419.254442,-419.253497,-419.296391,32.162,-1849.517516564,-1860.996538701,-1871.66481921,-1720.5625345371
gdb_83892,CC1C2CCOC12C#C,2.42297,1.52337,1.21606,1.8181,82.78,-0.2287,0.0383,0.267,1114.5874,0.158391,-385.846765,-385.838038,-385.837093,-385.879908,33.395,-1885.8402475201,-1897.2514986851,-1907.919779194,-1757.3828801301
gdb_103417,CC1C2OC2C1(O)CO,2.57861,1.40626,1.23028,4.0191,70.84,-0.2445,0.0527,0.2971,1100.561,0.15706,-460.114198,-460.105041,-460.104097,-460.14769,34.703,-1780.3051563911,-1791.4453236681,-1802.1142316861,-1651.5547422981
gdb_132136,OC1=C(F)C=NC(=O)O1,3.01549,1.207,0.86198,1.5131,59.98,-0.253,-0.0695,0.1835,1170.9776,0.063899,-533.84994,-533.841851,-533.840907,-533.883636,27.819,-1233.668888802,-1238.369558721,-1244.294498699,-1158.0534267931
gdb_117950,CCOC(C)C(=O)CC,2.37242,0.93656,0.70441,2.6959,83.58,-0.2387,-0.0093,0.2294,1688.9614,0.201373,-425.450894,-425.439288,-425.438344,-425.489248,40.262,-2127.5755395901,-2140.7337758111,-2153.774667849,-1975.3901743831
gdb_88767,OC1CC1C1CC2CN12,3.23013,1.24825,1.18558,3.1197,78.01,-0.225,0.0703,0.2952,1136.131,0.172089,-403.072675,-403.064696,-403.063752,-403.105304,31.862,-1878.6540144521,-1891.4225675841,-1902.684471607,-1742.880519631
gdb_131187,C1CN1c2c(nno2)O,3.08693,1.50907,1.05842,3.8597,67.02,-0.2166,-0.0299,0.1867,1060.8057,0.100433,-469.940018,-469.932292,-469.931348,-469.973024,27.994,-1362.211597416,-1369.805711334,-1377.5096393271,-1265.9153212941
gdb_87719,CC1OC11CC(O)C1C,2.42223,1.26273,1.11006,1.239,78.58,-0.2527,0.056,0.3087,1233.5366,0.179973,-424.20156,-424.191769,-424.190825,-424.236071,36.623,-1971.458830498,-1983.9788900661,-1995.833790094,-1830.232909976
gdb_58613,CC([NH3+])C1(CN1)C([O-])=O,1.27314,1.04048,0.71505,1.4233,75.98,-0.2225,0.0295,0.2519,1705.7874,0.150749,-456.349645,-456.33541,-456.334466,-456.394931,42.892,-1767.1751580751,-1775.1282071411,-1785.7971151591,-1645.4653949621
gdb_70237,CC12OC1CC(=C2)C#N,4.1526,1.09324,0.95107,4.2561,77.69,-0.2648,-0.0568,0.208,1216.5982,0.124111,-400.763798,-400.755883,-400.754939,-400.796176,29.954,-1685.5161568871,-1694.770659619,-1703.660579622,-1576.327080851
gdb_54812,CC(=O)C1C2C=CCN12,2.87138,1.46134,1.35725,1.0669,76.29,-0.2238,-0.0247,0.199,1038.8268,0.146896,-401.937325,-401.929004,-401.92806,-401.970984,30.955,-1794.0632912161,-1804.8401307821,-1814.916042795,-1672.307092437
gdb_5573,CCc1cc[nH]c1O,3.17462,1.76453,1.22735,0.7938,70.84,-0.1773,0.056,0.2333,997.7957,0.142367,-363.901127,-363.892747,-363.891803,-363.934349,30.749,-1675.196771382,-1685.047407664,-1694.530951181,-1562.293469575
gdb_81952,CN1C2CC2N(C)C1=O,2.32686,1.90627,1.15628,3.5485,77.05,-0.216,0.0635,0.2794,1086.4865,0.160003,-419.238733,-419.229873,-419.228929,-419.272377,32.365,-1834.25273263,-1845.57927008,-1856.248178098,-1705.493533411
gdb_65173,CC1(CO1)C1NC1C#C,2.74327,1.20613,1.06717,1.9571,78.13,-0.2482,0.0275,0.2756,1195.6334,0.145245,-401.863359,-401.854264,-401.85332,-401.897541,34.128,-1747.6489605221,-1757.940108122,-1768.016020135,-1626.22094895
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_110672,COC1C2C3COC1C23,3.02959,1.60884,1.40874,1.3819,74.19,-0.2246,0.085,0.3096,997.8777,0.160715,-422.985507,-422.977973,-422.977029,-423.017565,29.395,-1836.2262484351,-1848.3854903281,-1859.054398346,-1706.8320101081
gdb_132538,Cc1cc(c(nc1)F)N,3.16483,1.32868,0.94204,3.6048,76.79,-0.212,-0.0157,0.1963,1186.5245,0.124887,-442.105706,-442.097536,-442.096591,-442.138563,30.873,-1654.559882899,-1663.6537433271,-1672.543035821,-1545.450500506
gdb_46556,C1CC2(C1)CNC(=O)O2,4.04437,1.17338,1.08015,4.8128,71.82,-0.2595,0.0531,0.3126,1152.6475,0.149727,-439.133376,-439.125708,-439.124764,-439.165813,29.61,-1780.411205412,-1791.597180846,-1801.673092859,-1657.632166963
gdb_133219,Cc1c(=O)c(non1)F,2.53608,1.75732,1.04471,1.9182,61.23,-0.2768,-0.104,0.1728,1023.0811,0.07484,-513.851766,-513.844255,-513.843311,-513.884075,27.178,-1222.543781741,-1228.495704606,-1235.013640589,-1139.320400616
gdb_96041,CC1CCCC1OC=O,2.54395,1.15292,0.91715,4.0298,79.75,-0.2743,0.0121,0.2864,1342.8138,0.18252,-424.273654,-424.264235,-424.263291,-424.309374,33.946,-2016.6984643441,-2029.4519572601,-2041.306857288,-1876.2312022031
gdb_22263,CC(=NO)C1(COC1)C,2.72631,1.11818,1.01051,1.9253,77.88,-0.2438,0.0079,0.2517,1278.2679,0.168307,-440.226297,-440.216303,-440.215359,-440.261639,36.131,-1838.377349287,-1849.880844275,-1861.142748298,-1704.050262711
gdb_116210,CCC1OCCC11CN1,2.35348,1.41035,1.01633,1.0864,82.19,-0.2422,0.0748,0.317,1262.3458,0.195075,-404.33261,-404.323542,-404.322598,-404.36725,34.315,-2041.4229464531,-2055.285247772,-2067.733143805,-1893.540410459
gdb_48410,C1CC1CC2(CC2)C=O,3.10645,0.96444,0.87282,2.7143,83.22,-0.2481,-0.0215,0.2266,1421.2055,0.181359,-387.077654,-387.068337,-387.067393,-387.112483,34.678,-2030.382553107,-2043.2006794501,-2055.055579478,-1889.6122041191
gdb_64735,CC1(CC#C)CNC1=O,2.60602,1.28294,1.10959,3.7313,77.89,-0.2419,0.0332,0.2751,1168.3744,0.145575,-401.939608,-401.9301,-401.929156,-401.974026,34.763,-1795.4958942631,-1805.5278806461,-1815.603792659,-1674.2159748151
gdb_57782,CC(C)C#CC1CN1C,3.24409,0.73973,0.67541,1.483,93.83,-0.2186,0.0415,0.2601,1790.744,0.192008,-367.162431,-367.15172,-367.150776,-367.199833,38.394,-2071.3099451051,-2084.1418766461,-2096.589772679,-1925.4166126411
gdb_77234,CC1C(OC1C=O)C=O,3.2431,1.0942,0.91721,2.1321,69.29,-0.2496,-0.0403,0.2093,1257.2055,0.132221,-458.953729,-458.94435,-458.943406,-458.98961,32.026,-1679.9520345841,-1689.1757893751,-1698.658705383,-1566.0717012641
gdb_105178,CCC1(NC1C)C#CC,2.15693,1.02687,0.79044,1.6557,93.49,-0.2241,0.0466,0.2706,1585.5003,0.191639,-367.178142,-367.166945,-367.166001,-367.216103,39.316,-2081.168739004,-2093.6957011711,-2106.143597204,-1935.626184071
gdb_29263,OC1=COC(=O)OC1=N,3.26325,1.479,1.01773,3.7316,61.23,-0.2491,-0.0503,0.1988,1043.2248,0.077172,-509.801467,-509.794087,-509.793143,-509.833695,27.122,-1299.8114749471,-1305.845601491,-1312.363537474,-1216.502125089
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_26212,CC(C)c1cn(cn1)C,3.61329,1.02673,0.85957,3.5344,86.23,-0.2131,0.0357,0.2489,1426.3496,0.182971,-383.321255,-383.311608,-383.310664,-383.356275,35.152,-2022.369263177,-2034.979684041,-2046.834584069,-1881.358578242
gdb_43164,O=C1C2CCC1N=CN2,2.22094,1.91589,1.82288,4.1856,72.0,-0.2149,-0.0203,0.1946,895.3298,0.139551,-418.036621,-418.029502,-418.028558,-418.068149,27.949,-1707.7682535361,-1718.410178667,-1727.893094675,-1591.052207045
gdb_93724,CC1OCC(C)(O1)C#N,2.9249,1.18581,1.13637,3.1934,72.62,-0.2838,0.0139,0.2977,1178.5631,0.146313,-439.109225,-439.100168,-439.099224,-439.143386,33.078,-1765.2562355531,-1775.5706009861,-1785.646512999,-1643.5590226201
gdb_49747,N=C1N(C=O)C=CC1=O,3.63713,1.31798,0.96742,1.2794,70.3,-0.2632,-0.1026,0.1605,1101.92,0.090313,-452.804882,-452.797547,-452.796602,-452.836988,26.707,-1426.35933245,-1433.310877152,-1440.421181631,-1336.491886033
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_131159,c1c(c([nH]n1)CC#N)O,3.23236,1.20765,0.89096,3.7805,67.96,-0.2254,0.0089,0.2343,1199.5912,0.102179,-432.892303,-432.884054,-432.883109,-432.926661,29.164,-1468.9458582441,-1476.212412464,-1483.915712948,-1373.753997962
gdb_113148,CCC1NC1(C)C#CC,3.34017,0.7469,0.67734,1.5826,94.37,-0.2237,0.0465,0.2703,1799.3734,0.19156,-367.178097,-367.166866,-367.165922,-367.216274,39.328,-2081.140501099,-2093.6461279601,-2106.094023993,-1935.73348811
gdb_10316,CCC(C=O)C(C)=O,2.43386,1.62643,1.12342,1.7315,69.61,-0.2518,-0.0525,0.1993,1109.8778,0.149866,-384.976714,-384.967049,-384.966105,-385.011796,33.101,-1734.5566127461,-1744.489452707,-1754.565992229,-1616.18708004
gdb_53960,CC(O)(C1CC1)C(N)=O,2.46441,1.24714,1.1813,2.4013,74.93,-0.2351,0.029,0.264,1188.3123,0.169363,-440.30992,-440.300066,-440.299122,-440.344434,37.416,-1890.8515343941,-1902.4428806421,-1913.704784665,-1756.0048703661
gdb_17758,CC12C3C4C3C1(O)C24,3.00833,2.66611,1.85974,1.102,67.95,-0.2155,0.0734,0.2889,764.2162,0.12918,-346.490719,-346.483814,-346.482869,-346.521242,27.634,-1566.6088489681,-1576.4971357901,-1585.387055793,-1459.005488175
gdb_4145,ON=C1CC2CC1C2,4.79533,1.56024,1.44607,1.1525,71.79,-0.235,0.0233,0.2583,905.4825,0.14419,-363.813558,-363.806932,-363.805988,-363.844152,26.774,-1620.246435761,-1631.1977228291,-1640.681266346,-1505.694040302
gdb_1673,CCC(C)C(C)=O,4.2449,1.58744,1.42574,2.5242,67.72,-0.2375,-0.0074,0.23,960.7105,0.16883,-310.952127,-310.942916,-310.941972,-310.986289,31.979,-1759.3093327601,-1770.4156145511,-1781.085777587,-1636.374672079
gdb_127523,Cn1c(nc(n1)O)C#N,3.26528,1.32652,0.94896,1.9073,68.64,-0.2567,-0.0604,0.1963,1132.2893,0.090742,-448.965603,-448.957736,-448.956791,-448.998344,27.869,-1366.3380966,-1372.955179005,-1380.065483484,-1276.508928232
gdb_29700,Cc1c(cc(n1C)N)N,2.40933,1.52632,0.95195,1.2672,84.99,-0.1617,0.0577,0.2193,1249.4479,0.171026,-399.358253,-399.347835,-399.34689,-399.393429,37.467,-1896.981669815,-1908.219100987,-1919.480377501,-1762.446250251
gdb_76083,[NH3+]C1C(C#N)C1C([O-])=O,2.25821,1.42149,1.24077,7.3182,66.58,-0.2666,-0.0102,0.2564,1062.0152,0.113482,-453.97417,-453.965898,-453.964954,-454.007392,30.291,-1532.2464561281,-1540.3871303851,-1548.684054383,-1429.7083479831
gdb_12529,OC1CC=CCC=C1,2.86789,2.10194,1.4919,1.9357,74.19,-0.2376,0.0136,0.2512,899.1973,0.155363,-347.806212,-347.798579,-347.797635,-347.83853,29.143,-1764.2409259911,-1775.449491749,-1785.526031271,-1644.3929820811
gdb_934,Cc1cncnc1,5.91694,2.64168,1.84728,2.678,60.88,-0.2478,-0.0379,0.2099,662.268,0.104175,-303.556846,-303.550797,-303.549852,-303.588065,21.246,-1351.419697634,-1359.17821891,-1366.289778407,-1266.390973116
gdb_2800,CCC1COC1C,4.25754,1.91117,1.47764,1.7896,67.17,-0.2393,0.0836,0.3229,891.4108,0.171016,-310.909123,-310.90103,-310.900085,-310.941859,29.013,-1732.3239357241,-1744.131772577,-1754.801308104,-1608.4944472091
gdb_34013,N#CC12CC1OCC=C2,3.10686,1.42033,1.19039,3.6354,75.29,-0.2582,-0.0164,0.2417,1047.9304,0.125468,-400.745921,-400.738425,-400.73748,-400.777901,28.788,-1674.298178494,-1683.8156074971,-1692.704899991,-1564.859353876
gdb_66214,OC1(COC=NC1)C=O,3.50906,1.26544,1.14959,2.4723,66.84,-0.2535,-0.0554,0.1982,1067.5464,0.124118,-475.03451,-475.026427,-475.025483,-475.067336,29.9,-1582.0386677691,-1591.186493971,-1600.076413974,-1472.618668421
gdb_65348,CC1(CC1N1CC1)C#N,3.18532,1.00169,0.97417,4.2114,82.47,-0.2538,0.0368,0.2906,1314.9563,0.158618,-382.042937,-382.033877,-382.032933,-382.076912,33.621,-1848.064833229,-1859.2664963881,-1869.935404406,-1719.769363161
gdb_43154,O=C1C2COC1C21CC1,2.58196,1.76993,1.36267,2.9495,73.07,-0.2241,-0.0187,0.2054,977.9748,0.136492,-421.787389,-421.780127,-421.779183,-421.81901,28.657,-1712.2480402871,-1722.80085914,-1732.283775148,-1595.950542299
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_129515,c1c(cn[nH]1)NC(=O)N,5.14247,0.97721,0.82211,5.7094,69.65,-0.2081,0.0236,0.2317,1304.6962,0.115403,-450.179138,-450.171015,-450.170071,-450.212519,30.1,-1499.990611001,-1508.2241565901,-1516.521080588,-1397.192086621
gdb_118729,OCCC1(O)C2CCC12,2.64243,1.09974,0.91584,2.1489,78.18,-0.2324,0.0744,0.3068,1350.0778,0.181473,-424.180788,-424.171256,-424.170312,-424.215317,35.923,-1958.4242135501,-1971.1067979491,-1982.9616979771,-1817.2095881901
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_108443,CNC12COC1CC2=O,2.24722,1.71645,1.18984,1.2772,72.47,-0.2175,-0.031,0.1865,1079.6085,0.146789,-439.04902,-439.040402,-439.039458,-439.0826,31.731,-1727.477056208,-1738.066898092,-1748.142810105,-1605.415260546
gdb_76910,CC1(C)C(O)C1N1CC1,2.36563,1.25172,1.08007,2.6878,83.82,-0.2228,0.0823,0.3051,1272.8502,0.192169,-404.301161,-404.291214,-404.29027,-404.335802,37.415,-2021.688415912,-2034.9991368201,-2047.447032853,-1873.806507427
gdb_13243,C1C(CO1)OCC#N,7.62487,0.90558,0.86766,3.6301,62.5,-0.2633,0.0018,0.2651,1264.3768,0.117966,-399.76494,-399.75695,-399.756006,-399.798797,26.91,-1453.4049703501,-1461.722602145,-1470.020153652,-1354.015074858
gdb_24538,c1cc-2cccoc2c1,3.85961,1.69301,1.1768,2.074,86.21,-0.1908,-0.0598,0.131,977.1792,0.11605,-383.538305,-383.532148,-383.531204,-383.568568,25.545,-1692.964061208,-1702.433799527,-1710.730723525,-1589.4413914421
gdb_96358,CC1OCOCC1(C)O,2.14119,1.70325,1.23164,1.2749,74.0,-0.2477,0.067,0.3146,1106.5106,0.181846,-461.370819,-461.361589,-461.360645,-461.403922,35.826,-1940.9945235661,-1953.865988174,-1965.720888202,-1798.6290467
gdb_73921,CC1=C(CN2CC12)C=O,2.58602,1.4582,1.01304,3.9017,82.41,-0.2308,-0.0578,0.173,1172.0645,0.147589,-401.949505,-401.94125,-401.940306,-401.982368,30.963,-1801.706350836,-1812.5246059961,-1822.600518009,-1679.450654893
gdb_127582,Cc1cc(=O)n(nc1)C,3.29665,1.36297,0.97596,3.1673,80.27,-0.2292,-0.0516,0.1776,1191.7721,0.136496,-418.059044,-418.050531,-418.049587,-418.092404,30.981,-1721.838887843,-1731.606065428,-1741.088981436,-1606.27243784
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_34141,C#CC12CC3C1COC23,2.78282,1.71652,1.35775,1.4862,79.25,-0.234,0.0395,0.2735,978.4915,0.13692,-384.613354,-384.606336,-384.605392,-384.644608,28.618,-1739.7153642351,-1750.4219227931,-1759.904838801,-1623.4435941161
gdb_102900,NCC(OCC#C)C#N,2.10674,1.0346,0.72722,3.0978,76.1,-0.2542,-0.0002,0.254,1512.3784,0.133635,-417.957473,-417.947337,-417.946392,-417.993509,35.269,-1658.102171204,-1666.850901682,-1676.333190181,-1544.214935285
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_85251,CC1CC(=O)C2(CC2)O1,2.45134,1.60107,1.20388,2.0183,76.36,-0.2367,-0.0215,0.2153,1097.7755,0.158264,-423.045555,-423.03707,-423.036126,-423.078766,32.586,-1873.906908867,-1885.4693897011,-1896.1382977191,-1745.236188417
gdb_16557,C1OCC2OC1C=C2,3.16499,2.71112,2.26176,0.8092,63.7,-0.2302,0.008,0.2381,696.0533,0.133404,-383.731289,-383.725491,-383.724547,-383.760805,23.933,-1580.892836335,-1591.475148111,-1600.365695623,-1472.4015503071
gdb_107077,CCC12CC1C(C2)C#C,3.41675,0.98575,0.89047,0.8591,89.47,-0.2447,0.0521,0.2968,1404.9504,0.18126,-349.899971,-349.890696,-349.889751,-349.934057,35.65,-2055.560724223,-2068.4058334531,-2080.260105972,-1914.5801597201
gdb_91873,CC1CC2CN2C(=O)N1,2.61324,1.59418,1.08876,4.7641,76.28,-0.2396,0.0453,0.2849,1127.4903,0.161562,-419.235284,-419.227234,-419.226289,-419.267722,31.404,-1832.088454089,-1843.9232738291,-1854.5915543381,-1702.572479016
gdb_76470,OC1C(O)C11C2CC1O2,3.0101,1.41973,1.18839,1.8665,69.08,-0.2225,0.0431,0.2656,1058.8277,0.134613,-458.842495,-458.834538,-458.833594,-458.874926,30.885,-1610.1516984781,-1620.2677710671,-1629.750687075,-1494.106459108
gdb_4470,Cc1c(oc(n1)N)N,3.55778,1.84475,1.23367,2.6026,65.04,-0.1953,0.0367,0.232,949.2501,0.119853,-396.022259,-396.014302,-396.013357,-396.054099,29.562,-1453.9998488821,-1462.337560965,-1470.634484963,-1352.984077571
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_93644,NC1C(O)CNC1C#N,2.0676,1.62812,1.28407,5.0418,70.76,-0.2432,0.0154,0.2587,1063.4765,0.150194,-435.264199,-435.25548,-435.254536,-435.298187,32.583,-1701.62870548,-1712.154541446,-1722.230453459,-1579.462743324
gdb_49495,O=CC1N2CC1(C2)C#N,2.60351,1.45192,1.11765,2.1782,71.23,-0.2717,-0.0586,0.2132,1072.543,0.112797,-416.73614,-416.72854,-416.727596,-416.768689,28.044,-1519.556341621,-1528.1193294351,-1536.416253433,-1416.851943591
gdb_99771,CC(C)C(CO)C1CO1,2.01155,1.29476,0.84955,3.2572,81.59,-0.2505,0.0732,0.3237,1419.1364,0.204018,-425.403886,-425.393441,-425.392497,-425.439537,38.606,-2098.0775965181,-2111.9643706881,-2125.005262726,-1944.196074484
gdb_96229,OC1CCNC=CC1=O,2.33478,1.73331,1.23567,1.7871,74.94,-0.237,-0.0587,0.1783,1040.416,0.149519,-439.089581,-439.08136,-439.080416,-439.122466,31.412,-1752.9294487571,-1763.768411714,-1773.844323727,-1630.43153434
gdb_3558,OC1C2C3CC1N23,5.16949,2.94387,2.61934,1.6581,55.92,-0.247,0.0618,0.3088,569.4784,0.115292,-324.510378,-324.504877,-324.503933,-324.539333,21.639,-1334.188928003,-1343.179876955,-1350.885059966,-1241.10612547
gdb_26285,CN(C)c1cccnc1,3.55625,1.24346,0.93328,3.5315,88.52,-0.1956,-0.0087,0.1869,1254.3969,0.161382,-382.117255,-382.108674,-382.10773,-382.15085,31.698,-1894.700047091,-1906.202287061,-1916.871195079,-1766.166123603
gdb_32439,Cc1c(c(co1)NC)N,3.1566,1.19385,0.88108,2.477,80.63,-0.184,0.0386,0.2227,1330.9582,0.159235,-419.224543,-419.214822,-419.213878,-419.258953,35.472,-1825.34837992,-1836.134632121,-1846.803540139,-1697.069852595
gdb_115674,CCC1CCC1C(N)=O,2.23512,1.20805,0.96985,3.3693,82.48,-0.2411,0.0291,0.2702,1347.2305,0.193689,-404.382652,-404.372283,-404.371339,-404.419002,37.213,-2072.8247518311,-2085.8706639411,-2098.318559974,-1926.0152562271
gdb_10999,OC12CC1C(=O)C=C2,4.27004,1.81247,1.5251,4.1794,63.39,-0.2408,-0.0559,0.1849,818.9935,0.107248,-382.548032,-382.541356,-382.540411,-382.578574,26.042,-1466.240039436,-1474.4942928221,-1482.198220815,-1371.7635394141
gdb_82241,CC1C2OC2C2COC12,2.41719,2.03815,1.44202,2.6923,73.46,-0.2402,0.0732,0.3133,963.2479,0.160751,-422.999909,-422.992461,-422.991517,-423.031714,29.366,-1845.2636330531,-1857.47684072,-1868.145748738,-1715.7106349491
gdb_81997,CC1C2NC2C1(O)C#C,2.52992,1.43938,1.29607,2.1048,78.16,-0.2321,0.0297,0.2618,1078.2449,0.145331,-401.861049,-401.851987,-401.851043,-401.894263,34.686,-1746.199414732,-1756.5112701291,-1766.587182142,-1624.1639744481
gdb_75069,CC1=CNC(=O)C1C#C,2.00891,1.83448,1.03577,3.5865,77.52,-0.2165,-0.0065,0.21,1131.0457,0.122988,-400.761794,-400.753029,-400.752084,-400.795278,32.488,-1684.258628851,-1692.9797489331,-1701.869041427,-1575.763577769
gdb_88158,CC1CC11OCOC1C,2.36668,1.5143,1.19218,1.2864,78.38,-0.2428,0.0819,0.3247,1152.5744,0.181716,-424.218482,-424.209293,-424.208349,-424.252612,34.425,-1982.0775377961,-1994.975357782,-2006.8302578101,-1840.612536345
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_103408,CC1(CO)C2CC2C1O,2.40953,1.36902,1.22552,2.6102,77.37,-0.2487,0.0625,0.3112,1148.0708,0.181276,-424.189075,-424.179542,-424.178598,-424.222829,36.531,-1963.6243806331,-1976.3063375231,-1988.161237551,-1821.923435798
gdb_87386,CN1CC(=O)C11CC1O,2.22775,1.64085,1.11593,2.5512,74.55,-0.214,-0.0223,0.1917,1115.6487,0.145196,-439.047097,-439.038056,-439.037112,-439.08075,33.579,-1726.2703564011,-1736.594761978,-1746.670673991,-1604.254368896
gdb_6119,CC1C(=O)NC1(C)C,2.83333,1.78626,1.43706,3.8452,71.99,-0.2396,0.0393,0.2789,971.5767,0.163752,-365.102549,-365.093554,-365.09261,-365.135831,33.437,-1801.2482692661,-1812.490093001,-1823.159628528,-1675.011656227
gdb_89161,CC1OC2C(O)CC12O,2.19714,1.69482,1.34081,2.0956,70.51,-0.2477,0.055,0.3026,1042.4867,0.158157,-460.128899,-460.12034,-460.119396,-460.161882,33.526,-1789.5301662001,-1801.0455838591,-1811.714491877,-1660.4603500261
gdb_107417,OCC12CC(O)CC1O2,3.15395,1.21829,1.1029,2.483,70.35,-0.2578,0.0694,0.3272,1161.7274,0.159753,-460.155989,-460.147668,-460.146724,-460.188931,32.506,-1806.5293850101,-1818.1941498111,-1828.8630578291,-1677.4338409671
gdb_80611,CC1(O)C2CC(C2)C1O,2.13216,1.8646,1.47097,1.466,77.31,-0.2523,0.069,0.3213,1018.665,0.183056,-424.215175,-424.206703,-424.205759,-424.247293,34.665,-1980.0023655331,-1993.3501094721,-2005.2050095,-1837.2748159741
gdb_93323,CN1CCC(=O)C1C#N,2.07763,1.71722,1.14715,4.4094,73.08,-0.2483,-0.0457,0.2027,1095.958,0.13586,-418.033724,-418.025093,-418.024149,-418.067334,31.279,-1705.950359963,-1715.6434914861,-1725.126407494,-1590.54078721
gdb_125647,Cc1c2c([nH]n1)COC2,3.23903,1.48844,1.0397,1.0727,75.06,-0.2263,0.023,0.2494,1117.1605,0.138429,-418.021441,-418.013531,-418.012587,-418.054275,28.96,-1698.242666916,-1708.388232428,-1717.871148436,-1582.346147179
gdb_126837,CCc1nnn(n1)CC,3.74856,0.9615,0.86293,2.6351,78.7,-0.2724,-0.0151,0.2573,1435.3004,0.159972,-415.395802,-415.386561,-415.385617,-415.431462,32.287,-1771.939833912,-1783.026662924,-1793.695570942,-1644.085502671
gdb_34698,C#CC1C2C3C4C3C2C14,4.12225,1.46754,1.39575,0.8272,80.39,-0.2382,0.0499,0.288,959.5174,0.136869,-347.443693,-347.437061,-347.436117,-347.474555,27.794,-1769.927412549,-1780.8768170901,-1790.359733098,-1653.6656825741
gdb_20569,CC(O)C1=CON=C1,4.5928,1.47302,1.19997,4.1728,62.4,-0.2529,-0.0072,0.2457,974.3369,0.118648,-399.789263,-399.781681,-399.780737,-399.821783,27.371,-1468.6678717571,-1477.241527224,-1485.539078731,-1368.438996732
gdb_382,OCC(O)C#C,7.64075,2.25059,1.83982,2.1731,48.25,-0.2624,0.0188,0.2813,638.4935,0.094585,-306.320806,-306.313986,-306.313042,-306.351017,24.263,-1131.349781298,-1137.735312882,-1144.255131392,-1054.919812607
gdb_94998,OC1COC2C3OC1C23,2.90066,1.80911,1.3897,1.8848,66.32,-0.2202,0.0614,0.2816,934.3326,0.137278,-458.902707,-458.89567,-458.894726,-458.933894,28.298,-1647.9352703861,-1658.628651255,-1668.111567263,-1531.1094098201
gdb_121466,CCCN=C1COCO1,5.1132,0.70569,0.65431,1.255,79.63,-0.2523,0.0233,0.2755,1762.5094,0.170741,-440.296868,-440.287388,-440.286444,-440.333081,33.148,-1882.6612869261,-1894.4873215401,-1905.749225563,-1748.880760689
gdb_61943,CC(CCC#C)CC#C,5.4877,0.58776,0.55335,0.195,91.55,-0.2582,0.0502,0.3084,1971.9084,0.178613,-349.896387,-349.885482,-349.884538,-349.932954,39.563,-2053.311731967,-2065.1340015271,-2076.988901555,-1913.8880172931
gdb_29393,Cc1cc([nH]c1)CC=O,4.88886,0.87409,0.79161,1.1565,82.97,-0.2028,-0.0271,0.1757,1452.1944,0.147158,-402.003189,-401.993993,-401.993049,-402.038779,32.615,-1835.3935439921,-1845.621313183,-1855.697225196,-1714.849065092
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_78138,CC1C2C1C(=O)C=C2N,1.94961,1.75829,0.99643,5.9412,81.92,-0.2135,-0.0156,0.1979,1192.3589,0.148479,-401.985004,-401.976654,-401.97571,-402.01753,32.591,-1823.9822928271,-1834.7409346321,-1844.816846645,-1701.5151263511
gdb_96004,CC1COCC1C1CO1,2.4632,1.42484,1.06658,2.099,77.26,-0.2462,0.0763,0.3225,1193.8386,0.183557,-424.204658,-424.195946,-424.195002,-424.238978,32.733,-1973.4028533801,-1986.599995159,-1998.454895187,-1832.057078639
gdb_82897,OC1C2OC3CC2C13O,2.52006,2.02996,1.50509,0.9123,66.44,-0.229,0.0711,0.3001,903.9265,0.136944,-458.912649,-458.90557,-458.904625,-458.943694,29.127,-1654.1739648641,-1664.840990355,-1674.323278854,-1537.25899802
gdb_104395,CC1COCC1(O)CO,2.26948,1.42377,1.09513,2.5969,73.86,-0.2439,0.0574,0.3013,1194.7118,0.182076,-461.36239,-461.352842,-461.351898,-461.39674,36.091,-1935.7052502051,-1948.3771669511,-1960.2320669791,-1794.1222770621
gdb_35010,C#CC1C2CCC12C#C,2.81701,1.30743,1.08329,0.7408,87.84,-0.2352,0.0219,0.2571,1155.0479,0.134154,-347.460899,-347.452407,-347.451463,-347.49369,33.089,-1780.724332403,-1790.5065702041,-1799.989486212,-1665.6730672891
gdb_96788,CN=C1OC(=O)C(N)=C1,3.80271,1.17109,0.9006,3.158,78.82,-0.2304,-0.0624,0.168,1236.2753,0.112679,-454.009028,-454.000575,-453.99963,-454.042159,30.912,-1554.12016485,-1562.147259978,-1570.443556467,-1451.524953386
gdb_68361,CC12CC(C1)CC(=N)O2,2.68876,1.66953,1.24448,3.348,80.26,-0.2463,0.0289,0.2752,1066.9527,0.172304,-403.167604,-403.159736,-403.158792,-403.19974,31.854,-1938.2228163131,-1951.0610229441,-1962.322926967,-1802.1399595551
gdb_105719,COC1(CCC=C1)C#C,2.36543,1.44912,1.18882,0.9472,83.72,-0.2481,0.0026,0.2507,1146.2929,0.157607,-385.853443,-385.84429,-385.843346,-385.887296,34.371,-1890.0307526221,-1901.1746849531,-1911.843592971,-1762.0189166221
gdb_125873,CC1CC1C1=CON=N1,3.6256,1.09026,1.04654,3.8014,74.0,-0.2563,-0.0364,0.2199,1201.3283,0.135708,-417.976389,-417.968304,-417.96736,-418.010204,29.817,-1669.9721314481,-1680.0078828851,-1689.490798893,-1554.6911980401
gdb_66531,CC12C3C4C(N13)C24C#N,2.98124,1.66872,1.26257,3.3278,74.36,-0.2374,-0.0003,0.2371,979.6047,0.112226,-379.569462,-379.562161,-379.561217,-379.601155,28.007,-1551.640249282,-1560.3914897961,-1568.688413794,-1448.6547272201
gdb_73610,OC12CCOC1C2C#N,2.28992,1.66179,1.31955,3.6257,68.84,-0.2507,0.0242,0.275,1004.053,0.124693,-437.879439,-437.871472,-437.870528,-437.911936,30.02,-1621.4060723931,-1630.627317148,-1639.517237151,-1512.035646256
gdb_120763,CCOC1CC1N1CC1,2.9597,1.05795,0.94031,2.0477,83.32,-0.2089,0.0792,0.2881,1375.7904,0.192996,-404.281107,-404.271504,-404.27056,-404.316261,35.676,-2009.1043504261,-2022.63093443,-2035.078830463,-1861.544354058
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_40280,C1OC11CCCCC=C1,2.7932,1.36587,1.04375,2.1239,84.67,-0.2378,0.0115,0.2493,1205.8437,0.184326,-387.086689,-387.078524,-387.07758,-387.119631,32.329,-2036.052096922,-2049.5931136331,-2061.448013661,-1894.0976384511
gdb_98351,CCC(=O)C(C)CC=O,4.1134,0.7169,0.67608,3.5538,80.56,-0.2483,-0.0282,0.2201,1721.0894,0.178145,-424.264321,-424.253137,-424.252193,-424.302859,37.928,-2010.8419228471,-2022.487862378,-2034.342762406,-1872.142981068
gdb_2869,C#CC1=CCOC1,7.96343,1.81594,1.50665,1.2613,65.38,-0.231,-0.0258,0.2052,771.0564,0.101347,-307.287454,-307.280885,-307.279941,-307.318107,23.545,-1343.2489029451,-1350.6817470501,-1357.793934056,-1258.225198499
gdb_1671,CC(CO)C(C)=O,4.40787,1.6484,1.41801,1.3506,60.59,-0.241,-0.0106,0.2304,904.0776,0.145414,-346.874234,-346.865253,-346.864308,-346.90804,30.722,-1574.097541374,-1583.570417238,-1593.053960755,-1464.0544255891
gdb_99860,CCC(C)(C#C)C(C)O,1.97516,1.24893,1.1743,1.2514,87.2,-0.2568,0.047,0.3038,1293.5596,0.201941,-388.267298,-388.256074,-388.25513,-388.302668,42.327,-2149.043249989,-2162.4418221571,-2175.482714195,-1995.2414215981
gdb_128751,COC=Nc1cnoc1,6.71837,0.72283,0.6712,5.2695,74.16,-0.2312,-0.0211,0.2101,1603.2258,0.112,-453.922794,-453.914391,-453.913447,-453.957296,28.806,-1500.0075537441,-1508.0660243221,-1516.3629483201,-1398.272657119
gdb_52497,CC#CC#CCC1CO1,7.57817,0.4723,0.45401,1.5721,97.62,-0.2292,-0.0037,0.2255,2376.949,0.133439,-384.625026,-384.615044,-384.6141,-384.662629,33.705,-1747.0396492831,-1755.8862711651,-1765.369187173,-1634.7519338051
gdb_106859,COC12CC1(OC2)C#C,2.6769,1.32717,1.06383,2.5541,77.73,-0.2277,0.015,0.2427,1174.8283,0.132808,-421.728253,-421.719317,-421.718373,-421.762091,32.987,-1675.1396680631,-1684.64203685,-1694.124952858,-1560.233357528
gdb_13078,CC1COC1CC#N,4.28335,1.27142,1.05796,5.6421,68.66,-0.2625,0.0331,0.2955,1106.6807,0.141823,-363.860723,-363.852383,-363.851438,-363.894813,29.209,-1649.8428977461,-1659.718634388,-1669.201550396,-1537.484273751
gdb_106741,CC12CC1(CO)C(=O)N2,2.28765,1.53003,1.09545,3.9241,73.06,-0.2475,0.0053,0.2527,1143.0162,0.14684,-439.080209,-439.071247,-439.070302,-439.114125,33.309,-1747.0484344091,-1757.4224131971,-1767.4976977011,-1625.197481771
gdb_28787,Cc1ccc2n1CCC2,2.9341,1.6107,1.07392,2.1218,87.27,-0.1829,0.0541,0.2369,1144.7191,0.174022,-366.072549,-366.064526,-366.063582,-366.105033,31.0,-2015.250801081,-2027.9923713261,-2039.254275349,-1879.6423411271
gdb_83691,CN1C2CCC2C1C=O,2.28473,1.50052,1.03462,2.9241,80.33,-0.2212,-0.0293,0.1919,1200.5407,0.169974,-403.111935,-403.103127,-403.102183,-403.14596,32.616,-1903.2900177921,-1915.538365963,-1926.800269986,-1768.392525535
gdb_125575,CC1=CC(C)=NNC1=N,3.04552,1.36661,0.95436,1.8382,86.26,-0.2038,-0.042,0.1618,1228.4715,0.148686,-398.162523,-398.153904,-398.15296,-398.195569,32.583,-1774.5019531591,-1785.0911675341,-1795.167079547,-1652.000901197
gdb_115436,OCC1CCC(O1)C#C,3.31956,1.0406,0.9178,2.6618,76.78,-0.2516,0.0329,0.2846,1313.065,0.158891,-422.993213,-422.984185,-422.983241,-423.027786,33.646,-1841.0618327891,-1852.2835762361,-1862.952484254,-1713.2457795971
gdb_113441,CCC1OC11CC(O)C1,3.5126,0.92112,0.83975,1.6747,79.76,-0.2532,0.0672,0.3204,1470.5063,0.180418,-424.199316,-424.189723,-424.188779,-424.23435,35.772,-1970.0507003021,-1982.6950066521,-1994.54990668,-1829.152966987
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_53966,CC(=O)C(C)(O)CC#N,3.08907,1.04738,0.95542,3.7233,72.57,-0.2555,-0.0365,0.219,1281.2329,0.143277,-439.122446,-439.11193,-439.110986,-439.158413,37.056,-1773.5525320421,-1782.951361844,-1793.027273857,-1652.9886003631
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_96208,NC1COCC=C1C#N,2.76831,1.37685,0.96746,2.9042,77.18,-0.2549,-0.0469,0.208,1175.3398,0.13793,-418.020055,-418.011804,-418.010859,-418.052947,30.96,-1697.3729394421,-1707.304524385,-1716.786812884,-1581.512815227
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_95847,CC1CCNC(C1)C#N,2.36308,1.32389,1.08286,3.0631,82.27,-0.2462,0.0332,0.2794,1225.7808,0.185309,-383.302063,-383.29333,-383.292385,-383.335246,33.735,-2010.326110449,-2023.5100745391,-2035.364347058,-1868.162691481
gdb_79168,CC1C2C3OC(C23)C1=O,2.61421,1.91467,1.47898,3.55,70.5,-0.2346,-0.0247,0.2099,928.9293,0.136601,-421.805305,-421.798093,-421.797149,-421.836937,28.389,-1723.490491531,-1734.074685834,-1743.557601842,-1607.199896142
gdb_111110,OCC1C2CC(O)C1O2,2.36691,1.48593,1.18,2.7955,70.27,-0.2442,0.0646,0.3087,1105.9515,0.159901,-460.123036,-460.114653,-460.113709,-460.156146,32.201,-1785.8510809331,-1797.476940176,-1808.145848194,-1656.860958402
gdb_113904,COC1CC1NC(C)=O,2.71014,0.96822,0.80683,3.1207,78.87,-0.2255,0.0361,0.2616,1486.9574,0.168456,-440.290296,-440.279871,-440.278927,-440.327894,36.237,-1878.5372977781,-1889.770336387,-1901.03224041,-1745.6258715061
gdb_15783,OC(CC#N)C1CC1,5.8893,1.04738,0.98253,4.7882,68.92,-0.2882,0.0294,0.3176,1183.8963,0.141552,-363.860748,-363.852287,-363.851343,-363.894112,30.622,-1649.858585471,-1659.658393524,-1669.141937041,-1537.044389942
gdb_121536,CCCCC#CC1CC1,6.85215,0.43973,0.42916,0.1001,98.76,-0.2249,0.0558,0.2807,2644.3181,0.204611,-351.127782,-351.117028,-351.116084,-351.165526,38.178,-2198.1715571081,-2211.8656860151,-2224.906578053,-2046.1154587551
gdb_44481,O=C1CC2C3CC2C1C3,3.54556,1.56478,1.44198,3.0551,77.93,-0.2326,-0.0071,0.2254,961.8872,0.163201,-385.913469,-385.907056,-385.906112,-385.944048,27.41,-1927.6976078561,-1940.560914847,-1951.229822865,-1797.63130739
gdb_107266,CCC12NC1C1CC2O1,3.23723,1.38899,1.25901,1.5359,77.55,-0.2288,0.0732,0.302,1094.4647,0.172395,-403.085142,-403.077447,-403.076503,-403.117309,30.977,-1886.4771691551,-1899.4239348431,-1910.685838866,-1750.413765176
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_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_86789,CC1OC(CC#C)C1C,3.08428,0.9869,0.84484,2.2445,84.87,-0.241,0.0561,0.2971,1442.4589,0.179895,-387.04754,-387.037456,-387.036511,-387.083214,37.07,-2011.4857470811,-2023.822574021,-2035.67684654,-1871.245643198
gdb_30790,Cc1cc([nH]c1CO)O,2.19616,1.3462,0.87074,1.7853,77.09,-0.1812,0.0449,0.2261,1311.4684,0.14711,-439.119613,-439.110042,-439.109098,-439.154216,34.978,-1771.7747990451,-1781.7666248521,-1791.8425368651,-1650.3549450901
gdb_118099,CCOC(C)C1(O)CC1,2.67122,1.0253,0.84256,1.5485,82.66,-0.2475,0.0739,0.3213,1483.2274,0.202544,-425.408408,-425.397603,-425.396659,-425.444617,39.798,-2100.9151922161,-2114.576063146,-2127.616955184,-1947.3838202041
gdb_131503,OC1CC2=C(C1)C=NN2,3.73821,1.32488,1.12901,1.6186,73.84,-0.2298,0.0192,0.249,1076.5455,0.13991,-418.029837,-418.02267,-418.021726,-418.061459,28.403,-1703.5112324801,-1714.1230371791,-1723.605953187,-1586.8541718351
gdb_15198,C1CC1OCCCO,8.67388,0.665,0.6506,2.3213,72.86,-0.2436,0.0777,0.3213,1732.9561,0.175206,-386.107078,-386.097547,-386.096602,-386.142608,33.227,-1816.018576108,-1827.8126077631,-1839.074511786,-1684.5592056621
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_124235,CC(=N)OC1=NON=N1,5.10677,1.05047,0.87598,1.9986,61.92,-0.2949,-0.0829,0.212,1227.4087,0.087511,-486.006685,-485.998828,-485.997884,-486.040487,27.343,-1255.441568575,-1262.064298561,-1269.175230549,-1166.022163584
gdb_63017,CC1(C)C2CC2OC1=O,2.26091,1.79691,1.40476,4.0372,74.04,-0.2652,0.0116,0.2768,1018.8408,0.158922,-423.064867,-423.056502,-423.055558,-423.097366,32.593,-1886.0253626751,-1897.6631445891,-1908.3320526071,-1756.9078558171
gdb_128639,Cc1cnc(nn1)OC,4.99669,1.09172,0.90611,1.1315,76.06,-0.2321,-0.0656,0.1665,1266.6102,0.124229,-434.08563,-434.077248,-434.076304,-434.119177,29.74,-1589.917670773,-1598.877871784,-1607.767791787,-1480.84593892
gdb_75807,NC1C(=O)OC11CCC1,3.05801,1.30695,1.08666,4.945,71.97,-0.2521,0.0047,0.2568,1144.3496,0.148093,-439.095765,-439.087455,-439.086511,-439.128845,31.598,-1756.809964413,-1767.593079069,-1777.668991082,-1634.434414251
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_40207,C1CC2(CC2)C=CC=C1,2.95979,1.40283,1.07043,0.7401,93.7,-0.203,-0.018,0.185,1184.8086,0.185146,-349.960935,-349.952976,-349.952032,-349.993377,32.233,-2093.8161828991,-2107.4870939731,-2119.341994001,-1951.8039936001
gdb_55220,CC(=O)C1CCC(=O)O1,2.92361,1.27603,1.01522,1.8847,68.06,-0.2579,-0.0333,0.2246,1172.8035,0.134853,-459.033744,-459.025054,-459.02411,-459.068474,30.999,-1730.1621672191,-1739.8182757111,-1749.3011917191,-1615.55957104
gdb_16219,C1CC12CCOC2=O,3.13672,2.28879,1.52168,4.3145,64.53,-0.2638,0.0137,0.2775,838.4295,0.13217,-383.779169,-383.772277,-383.771333,-383.810399,26.06,-1610.9379672551,-1620.833784185,-1629.724331697,-1503.522231653
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_22898,CC1NCC(=O)C1=NO,2.33259,1.53335,1.04814,2.1217,73.46,-0.2192,-0.0705,0.1487,1145.4391,0.135689,-455.111278,-455.102584,-455.10164,-455.144861,32.224,-1617.9403401861,-1627.593311133,-1637.076227141,-1502.257801018
gdb_97240,CN=C1OCCNC1=N,2.53314,1.54289,0.99177,4.1726,78.29,-0.2258,-0.0265,0.1993,1186.9854,0.14941,-435.282771,-435.274021,-435.273077,-435.317266,31.632,-1713.2828026281,-1723.789185815,-1733.865097828,-1591.434987535
gdb_64140,CC1(O)CNC(C1)C#N,3.34704,1.07301,1.01426,5.4449,75.78,-0.248,0.0251,0.2731,1245.5579,0.159992,-419.223063,-419.214121,-419.213177,-419.256853,33.981,-1824.4196666001,-1835.694748312,-1846.36365633,-1695.752083695
gdb_69668,CC12OC1C1=CCOC21,3.63182,1.4876,1.22146,1.9264,75.13,-0.2338,-0.0086,0.2252,1034.9962,0.13528,-421.754482,-421.746944,-421.746,-421.786328,29.143,-1691.5986016241,-1701.978227993,-1711.461144001,-1575.4422931611
gdb_123848,C1COCc2c1n[nH]n2,3.57654,1.569,1.13313,0.9256,69.66,-0.2546,-0.0067,0.2479,1017.7209,0.128904,-434.076399,-434.069707,-434.068763,-434.107531,26.12,-1584.125135194,-1594.145826415,-1603.035746418,-1473.537969106
gdb_103591,CC1(C)CC(C)(CO)O1,2.60721,1.22684,1.04276,2.5525,81.66,-0.2443,0.0706,0.3149,1290.3158,0.202957,-425.430448,-425.420121,-425.419177,-425.46507,39.489,-2114.7454905761,-2128.7063108081,-2141.747202846,-1960.2182617811
gdb_51271,N=C1CN=C(CC=O)N1,5.92739,0.81596,0.73159,3.4988,73.36,-0.2394,-0.0297,0.2097,1466.1083,0.123863,-434.101174,-434.092482,-434.091538,-434.136208,30.551,-1599.671670669,-1608.4373438901,-1617.327263893,-1491.533044699
gdb_106521,COC12CC(C1)COC2,3.09279,1.3953,1.21273,1.0163,77.99,-0.2391,0.0814,0.3205,1114.9994,0.183869,-424.20385,-424.19564,-424.194696,-424.236423,32.22,-1972.8958261081,-1986.4079774051,-1998.262877433,-1830.453793144
gdb_117363,CCNC(=O)CC1CC1,2.82779,0.87815,0.72371,3.6653,83.88,-0.2332,0.039,0.2722,1644.537,0.193677,-404.37597,-404.365676,-404.364732,-404.413055,36.949,-2068.631736693,-2081.724711978,-2094.172608011,-1922.283460204
gdb_67099,CC12C3CC11CCC2C31,2.51787,1.99054,1.70057,0.2464,86.28,-0.2568,0.0905,0.3473,945.9414,0.184619,-349.886639,-349.879456,-349.878511,-349.917612,30.378,-2047.194774235,-2061.3526322931,-2073.206904812,-1904.2607742151
gdb_71392,CC12CC3C1C2C3(C)O,3.17584,1.36589,1.30752,1.2916,82.54,-0.2376,0.0774,0.315,1107.8521,0.181538,-387.05231,-387.043691,-387.042747,-387.084589,34.889,-2014.478965011,-2027.7350926361,-2039.589992664,-1872.1084680731
gdb_60557,OC(C1CO1)C1(O)CC1,3.03397,1.18229,1.05448,1.6644,70.96,-0.2524,0.0668,0.3192,1204.0871,0.157459,-460.114151,-460.105087,-460.104142,-460.148083,34.539,-1780.2756634681,-1791.474189082,-1802.142469591,-1651.801353335
gdb_45353,O=C1NC2CNC(=O)C12,2.50868,1.82513,1.20025,6.5934,66.23,-0.2495,0.0065,0.2559,988.307,0.115004,-454.007412,-454.000037,-453.999092,-454.039764,27.576,-1553.106110306,-1561.809660136,-1570.105956625,-1450.022069331
gdb_62372,CC1(C#C)C2OC1C=C2,2.62417,1.83838,1.35061,1.3056,77.47,-0.2377,-0.0064,0.2314,975.2183,0.134358,-384.603466,-384.595624,-384.59468,-384.635244,31.529,-1733.5105552431,-1743.7000463851,-1753.182962393,-1617.5675998401
gdb_27425,Cc1cnccc(=O)n1,2.43736,1.74004,1.12678,3.7361,77.34,-0.2507,-0.0885,0.1622,1060.0571,0.112722,-416.838449,-416.830654,-416.82971,-416.870913,28.738,-1583.7561599021,-1592.196783461,-1600.493707459,-1480.998423607
gdb_36454,N#CCC1NCC11CN1,3.5072,1.01077,0.86024,3.2332,76.98,-0.2441,0.0322,0.2763,1329.7613,0.148777,-398.08825,-398.079752,-398.078808,-398.122014,31.43,-1727.894977202,-1738.560120166,-1748.636032179,-1605.844476702
gdb_19631,C#CC12C3C4C(C13)N24,6.06198,1.77584,1.70563,2.1066,68.75,-0.2258,0.0107,0.2365,763.6568,0.094698,-324.162452,-324.156433,-324.155488,-324.192315,24.063,-1349.032653398,-1356.8112549621,-1363.92218695,-1261.0194960761
gdb_84342,CN1C=NC(C#C)C1=O,3.073,1.37194,1.05599,2.9996,73.4,-0.2488,-0.0241,0.2247,1120.0974,0.111916,-416.813001,-416.804454,-416.80351,-416.846698,30.417,-1567.78731087,-1575.7560476611,-1584.052971659,-1465.803293172
gdb_22775,CCC1CC(=NO)C1O,2.30318,1.11755,0.88247,1.3831,79.32,-0.2465,-0.0016,0.2449,1390.1762,0.168805,-440.232481,-440.222511,-440.221567,-440.267625,36.485,-1842.2578649431,-1853.7764201471,-1865.03832417,-1707.8065315851
gdb_48822,O=CC12CC1CCC2=O,2.58315,1.58976,1.13301,3.6516,73.26,-0.244,-0.0319,0.2122,1073.7018,0.136098,-421.863625,-421.855704,-421.854759,-421.896228,29.822,-1760.0868164111,-1770.2261068331,-1779.708395332,-1644.405532261
gdb_101533,CCC(C)OC(=N)C#C,2.47463,1.00164,0.82643,0.8124,84.67,-0.2615,-0.0258,0.2357,1484.3599,0.167807,-403.131162,-403.120666,-403.119722,-403.167096,37.854,-1915.3551333351,-1926.5442463141,-1937.806150337,-1781.6555557591
gdb_46620,N=C1OCC2=CCOC12,2.95139,1.71355,1.16667,4.2458,72.57,-0.2455,-0.0109,0.2345,1015.3957,0.126194,-437.885913,-437.878801,-437.877857,-437.91779,27.096,-1625.4685656591,-1635.226330609,-1644.116250612,-1515.7090839421
gdb_51204,O=CCC12CN3C1CC23,3.55335,1.15825,1.05079,1.9738,77.0,-0.2364,-0.028,0.2083,1173.5662,0.14691,-401.854892,-401.847064,-401.84612,-401.888419,29.411,-1742.3358418191,-1753.4220433221,-1763.497955335,-1620.4968118521
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_60568,CC(C1CO1)N1CC1C,2.42436,1.24728,0.91666,2.1743,82.62,-0.229,0.0811,0.3101,1339.9031,0.192394,-404.295718,-404.285938,-404.284994,-404.330602,36.359,-2018.2728844251,-2031.688399336,-2044.136295369,-1870.543460627
gdb_107062,CCC12COC(C)C1N2,3.94247,1.07157,0.9638,1.1822,82.11,-0.2426,0.0881,0.3307,1332.0103,0.194705,-404.343887,-404.334745,-404.3338,-404.377632,34.887,-2048.4993654461,-2062.315231099,-2074.762499623,-1900.055208897
gdb_3480,CC12C3C4C1N4C23,6.09629,2.87836,2.71506,2.0917,59.45,-0.2091,0.0694,0.2784,568.5598,0.113568,-287.315479,-287.309974,-287.30903,-287.344317,21.753,-1348.563904175,-1357.5529706001,-1365.258153611,-1255.663706761
gdb_37227,C1C2C1C1C2C11CCC1,3.86451,1.30865,1.16377,0.1953,85.76,-0.2011,0.0719,0.2731,1135.6744,0.183601,-349.864763,-349.857125,-349.856181,-349.89706,31.344,-2033.467387351,-2047.3397288141,-2059.194628842,-1891.3642092471
gdb_41852,C1CC2CC=CC(O1)O2,2.42313,2.01675,1.62372,2.2464,74.24,-0.2448,0.0113,0.2561,923.7194,0.163129,-423.041701,-423.03489,-423.033946,-423.072551,28.379,-1871.4884891811,-1884.1014200811,-1894.7703280991,-1741.3362199821
gdb_23750,c1c(c(ncn1)N)F,3.407,2.36275,1.39587,2.8303,59.5,-0.2384,-0.0253,0.2131,789.895,0.085897,-418.863985,-418.857673,-418.856729,-418.894278,23.961,-1258.464279428,-1265.168585584,-1271.687149076,-1176.621418103
gdb_47196,C1C=CC(=O)NC(=O)N1,2.34061,1.73941,1.03677,4.8829,69.41,-0.2567,-0.058,0.1987,1080.6764,0.115584,-454.020589,-454.012987,-454.012043,-454.053203,28.237,-1561.374796399,-1569.9359016861,-1578.232825684,-1458.455162782
gdb_53705,CC#CCCOCC#N,11.66832,0.43243,0.42136,4.8262,83.36,-0.2549,0.0083,0.2632,2479.4854,0.144605,-401.924747,-401.913875,-401.912931,-401.965484,35.258,-1786.1704830141,-1795.3465471211,-1805.422459134,-1668.8557929371
gdb_54113,CC(=O)C1(C)C2CCN12,2.3284,1.62101,1.3259,1.0234,78.56,-0.235,-0.0241,0.2109,1081.6605,0.169147,-403.121515,-403.112236,-403.111292,-403.155723,34.492,-1909.3015540121,-1921.254345444,-1932.516249467,-1774.5188959021
gdb_22163,CC(=NO)COCCO,2.43896,1.08517,0.79664,2.9286,75.71,-0.2412,0.0018,0.243,1453.6995,0.167851,-477.367583,-477.357036,-477.356092,-477.403974,37.259,-1790.3597330981,-1801.5155881001,-1812.777492123,-1656.434879791
gdb_87143,CC1NC1(C)C1(C)CO1,2.70727,1.1787,1.13857,2.4902,81.81,-0.2442,0.0743,0.3185,1249.9949,0.191599,-404.311717,-404.301532,-404.300588,-404.346952,37.993,-2028.312400916,-2041.4737746821,-2053.921670715,-1880.803232777
gdb_78372,OC1C2C1C1=CCCC21,4.07611,1.17664,1.08182,1.0959,82.53,-0.2175,0.0182,0.2358,1165.7627,0.160549,-385.838553,-385.831087,-385.830143,-385.870167,30.489,-1880.687143612,-1892.8896836261,-1903.558591644,-1751.270314961
gdb_90451,CC1(C)C2CC(O)CN12,2.97787,1.28254,1.19024,1.221,81.73,-0.2128,0.0691,0.2819,1174.6459,0.194322,-404.334789,-404.325663,-404.324718,-404.36794,35.876,-2042.7902885641,-2056.6161943611,-2069.063462885,-1893.973391669
gdb_32716,COC=Nc1cnco1,6.96347,0.76839,0.6951,4.576,79.6,-0.215,-0.033,0.182,1548.7091,0.112607,-453.968923,-453.960569,-453.959625,-454.003388,28.575,-1528.9539164051,-1537.043134924,-1545.340058922,-1427.195801947
gdb_110168,COC1C(NC1=N)C#N,2.56135,1.22719,0.89454,2.9629,73.17,-0.2573,0.0044,0.2617,1267.7436,0.123668,-434.05058,-434.041599,-434.040655,-434.08478,31.779,-1567.9234803231,-1576.5078034431,-1585.397723446,-1459.2615118471
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_43010,O=C1C2CC2CN2CC12,2.24761,2.02041,1.3318,3.3325,76.17,-0.2301,-0.0199,0.2103,989.1937,0.150033,-401.929339,-401.922137,-401.921193,-401.960806,28.959,-1789.0520043421,-1800.5310264791,-1810.606938492,-1665.920305835
gdb_132481,OC1=NC=C(F)C(=N)O1,3.25155,1.43619,0.99618,3.1254,62.67,-0.2316,-0.0482,0.1834,1049.0413,0.077847,-513.9424,-513.935416,-513.934472,-513.974042,26.313,-1279.4174324471,-1285.700052555,-1292.2179885381,-1195.7755028191
gdb_19885,OC1C2OC3CC3C12,3.45857,2.23594,2.08205,1.6088,62.45,-0.2347,0.0768,0.3115,735.9369,0.131846,-383.688955,-383.682644,-383.6817,-383.719043,25.769,-1554.3278703291,-1564.588269988,-1573.4788175,-1446.195519449
gdb_111169,OCC1C2NC1C21CO1,4.21296,1.02189,0.95156,1.3059,72.79,-0.241,0.072,0.313,1256.9462,0.147797,-438.969652,-438.961583,-438.960639,-439.002494,30.894,-1677.672921896,-1688.607266221,-1698.683178234,-1555.148024592
gdb_133786,C(CO)C(=O)C(F)(F)F,3.19999,0.85416,0.77267,2.1764,51.5,-0.2804,-0.0526,0.2278,1409.4624,0.094592,-605.33148,-605.321994,-605.32105,-605.368185,31.788,-1353.9629916111,-1360.4526896891,-1368.1566176821,-1260.4057922741
gdb_91473,NC1CC2CC1(N2)C#N,2.58056,1.67509,1.24678,3.659,76.35,-0.2426,0.0096,0.2522,1029.2378,0.151162,-398.111828,-398.104224,-398.10328,-398.14368,30.383,-1742.690384404,-1753.916520414,-1763.992432427,-1619.4400866961
gdb_29273,CC1=COC(=C1)C1CN1,5.59393,0.93832,0.8574,1.9056,81.76,-0.2069,0.0131,0.2199,1374.7358,0.148757,-401.956415,-401.948105,-401.947161,-401.98983,30.85,-1806.0424380261,-1816.826180191,-1826.902092204,-1684.133127051
gdb_67269,OC12C3CC1N1CC2C31,2.72528,2.18952,1.74754,1.2773,73.78,-0.21,0.0696,0.2795,849.9728,0.1502,-401.872084,-401.865722,-401.864778,-401.902289,27.439,-1753.123976547,-1765.130106244,-1775.206018257,-1629.2003616821
gdb_90558,CC1CC2C(NC=O)C12,2.82119,1.17787,1.02086,3.7521,80.52,-0.2412,0.0293,0.2705,1249.6046,0.17117,-403.143231,-403.134305,-403.133361,-403.177879,33.316,-1922.9285394561,-1935.102841565,-1946.364745588,-1788.4219853061
gdb_77421,CC1C2(O)C3CN3C12C,1.81213,1.70336,1.59166,2.5396,79.39,-0.2143,0.069,0.2833,1065.8019,0.169,-403.053016,-403.043869,-403.042925,-403.086148,35.308,-1866.3178150211,-1878.353437641,-1889.615341664,-1730.859957227
gdb_28401,NC1=NC=C(O)C(=N)O1,3.22943,1.4565,1.00442,3.3121,71.94,-0.1981,-0.0258,0.1722,1090.3642,0.102051,-470.042082,-470.034298,-470.033354,-470.074155,29.936,-1426.257675992,-1433.815394388,-1441.519322381,-1329.375933973
gdb_78289,CC1C2C1C1(C)OC21C,2.80492,1.33502,1.07738,1.7816,83.31,-0.2173,0.0742,0.2915,1235.1879,0.179685,-387.03563,-387.026325,-387.02538,-387.068865,36.068,-2004.0121148911,-2016.8377713421,-2028.692043861,-1862.2415165571
gdb_975,c1coc(c1N)N,3.75065,3.37672,1.79893,1.0632,56.37,-0.1862,0.0306,0.2168,665.0627,0.10378,-340.652012,-340.645558,-340.644614,-340.68188,24.536,-1274.461366365,-1281.965118987,-1289.077305993,-1188.328853516
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_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_65568,C1CC(C1)(CC2CC2)O,2.95344,1.03036,0.93398,1.2929,85.31,-0.2526,0.0713,0.3239,1395.8387,0.205366,-388.268541,-388.259155,-388.258211,-388.302835,36.516,-2149.8232436761,-2164.3751773861,-2177.416069424,-1995.346215601
gdb_118515,OCCC(CO)N1CC1,2.37334,0.97648,0.72695,1.7061,78.85,-0.2399,0.075,0.3149,1564.2004,0.192728,-441.436006,-441.425487,-441.424543,-441.472217,37.887,-1969.6290142541,-1982.580172505,-1995.0280685381,-1822.4762712271
gdb_88986,CC1OC1CC1OC1C,3.46378,0.82798,0.75759,3.4176,80.02,-0.2573,0.0849,0.3422,1594.7671,0.179789,-424.190583,-424.180583,-424.179639,-424.226895,35.804,-1964.5706642051,-1976.9595743921,-1988.81447442,-1824.4748873921
gdb_5073,Cc1c(c(c[nH]1)O)O,3.34843,1.97466,1.25648,2.6253,64.37,-0.1821,0.0462,0.2283,920.9493,0.118155,-399.82668,-399.818274,-399.81733,-399.859099,30.604,-1492.1473760101,-1500.203964061,-1508.5015155681,-1391.855122576
gdb_70253,CC12CC(CC1N2)C#N,3.71623,1.08738,0.95191,2.656,79.7,-0.2572,0.0276,0.2848,1258.2115,0.161146,-382.084915,-382.076645,-382.075701,-382.117642,31.878,-1874.4064060311,-1886.1038013001,-1896.772709318,-1745.3278047311
gdb_74122,CC1=CC(=O)C=CCC1,2.19951,1.57047,0.9528,4.4086,87.02,-0.2373,-0.0581,0.1792,1238.033,0.1602,-385.93096,-385.922486,-385.921542,-385.964338,32.094,-1938.6733677751,-1950.243378717,-1960.912286735,-1810.363465
gdb_59066,CC(C)C1C(C)C1C#C,1.97948,1.34656,1.00494,0.7438,92.16,-0.2375,0.05,0.2875,1337.0357,0.202851,-351.123459,-351.112685,-351.111741,-351.158907,40.233,-2195.4588357011,-2209.1404144281,-2222.181306466,-2041.9619766841
gdb_15369,COC1CC1NC=O,3.75271,1.24972,1.0384,3.4391,67.75,-0.2312,0.0316,0.2627,1137.1639,0.141084,-400.991416,-400.982823,-400.981878,-401.025474,30.256,-1595.1780787201,-1604.894428076,-1614.377344084,-1482.543350765
gdb_89627,[NH3+]C1CC2(NC12)C([O-])=O,3.98181,1.13505,0.96931,5.576,68.86,-0.256,0.0029,0.2588,1195.0274,0.137666,-455.135744,-455.127658,-455.126714,-455.168558,30.708,-1633.29297538,-1643.3274717991,-1652.8103878071,-1517.1278817911
gdb_71275,OC12CC3C(NC1=O)C23,2.67863,2.04268,1.47087,3.6395,67.49,-0.2417,0.0198,0.2615,890.832,0.125993,-437.890913,-437.88402,-437.883076,-437.921765,28.38,-1628.6061106591,-1638.5013000801,-1647.391220083,-1518.203432217
gdb_48767,O=CC12CC1OC(=O)C2,3.17609,1.322,1.06048,3.823,66.52,-0.2695,-0.0395,0.23,1090.8274,0.112156,-457.803998,-457.796541,-457.795597,-457.836291,27.986,-1586.3371044191,-1594.9898260201,-1603.286750018,-1483.576230579
gdb_57023,CC(C#N)C1CNC1=O,2.45043,1.36306,0.91698,7.0508,73.35,-0.2606,0.0184,0.279,1232.8095,0.135739,-418.043798,-418.034682,-418.033738,-418.078358,32.254,-1712.271885629,-1721.660675287,-1731.143591295,-1597.458446426
gdb_391,CCC(C)CC,6.53322,1.83734,1.58068,0.067,67.19,-0.303,0.0843,0.3874,855.476,0.188227,-236.916125,-236.907738,-236.906794,-236.948351,30.015,-1776.899037539,-1789.41093949,-1800.67472604,-1648.761699739
gdb_100871,CCC(C#N)C(C)CO,2.36411,1.01812,0.7488,3.1182,82.91,-0.2739,0.0345,0.3084,1553.41,0.192148,-404.369483,-404.358366,-404.357422,-404.406104,39.427,-2064.56108581,-2077.1376211881,-2089.585517221,-1917.9216451451
gdb_36118,C#CCC12CC1C=CC2,3.8863,1.11286,0.9903,0.5004,85.35,-0.2277,0.0203,0.248,1232.1092,0.15916,-348.719548,-348.711313,-348.710369,-348.752439,32.5,-1942.68628783,-1954.4069009321,-1965.07580895,-1814.326811844
gdb_9785,CC(C#N)C1(O)CC1,3.01467,1.61444,1.40093,4.9733,68.2,-0.2772,0.0333,0.3105,965.0221,0.140624,-363.863207,-363.8546,-363.853656,-363.896141,31.756,-1651.401630102,-1661.109821841,-1670.593365358,-1538.317605703
gdb_64704,OC1(CC#C)CC1C=O,4.78013,0.81982,0.79927,4.0729,76.58,-0.2449,-0.0183,0.2266,1430.6767,0.132191,-421.785662,-421.77619,-421.775246,-421.82026,34.691,-1711.1643322441,-1720.3303562071,-1729.813272215,-1596.734928549
gdb_29429,c1c(c[nH]c1CC=O)O,5.0234,0.87227,0.78925,1.9591,75.25,-0.1925,-0.0284,0.1641,1388.8528,0.123679,-437.9241,-437.915268,-437.914324,-437.959069,31.629,-1649.4312518421,-1658.1097013121,-1666.999621315,-1541.612027953
gdb_49581,O=CC1C2NC2C1C#N,2.05344,1.69584,1.10953,6.2312,69.79,-0.2473,-0.0391,0.2081,1076.7515,0.112504,-416.7724,-416.764437,-416.763493,-416.80578,28.722,-1542.309817961,-1550.6450200081,-1558.941944006,-1440.1268799101
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_2611,C#CCCCC#C,11.59947,0.95229,0.89454,0.4981,69.16,-0.2579,0.0391,0.297,1218.0276,0.122303,-271.318933,-271.31072,-271.309776,-271.351514,29.168,-1499.335491605,-1507.514443911,-1515.812622927,-1402.406686411
gdb_96564,CC1CCCCCC=C1,2.24849,1.36312,0.99162,0.3137,94.55,-0.2339,0.0254,0.2593,1336.9796,0.231356,-352.375451,-352.366278,-352.365334,-352.408706,36.754,-2353.243463715,-2369.7067898391,-2383.933673887,-2184.9995156891
gdb_1091,CC(C)(CC=O)O,4.45348,1.59897,1.58665,3.4854,60.84,-0.2411,-0.0169,0.2242,867.4989,0.144446,-346.871133,-346.862389,-346.861444,-346.904195,31.146,-1572.151635965,-1581.773231462,-1591.256774979,-1461.641653484
gdb_77888,CN1C2C(O)C2(O)C1=O,2.18149,1.71408,1.31573,2.4568,65.99,-0.2288,0.0021,0.2309,1018.6958,0.122414,-474.995832,-474.986937,-474.985993,-475.029086,32.542,-1557.7678746671,-1566.406163561,-1575.296083564,-1448.616449171
gdb_126555,CCCc1n[nH]c(=O)o1,4.58152,0.84291,0.74585,3.0705,71.32,-0.2429,0.0044,0.2473,1516.228,0.136237,-455.199585,-455.190809,-455.189865,-455.234023,31.198,-1673.353777449,-1682.955292658,-1692.4382086661,-1558.207758476
gdb_81236,CC1C2CC11CCOC21,2.79156,1.55591,1.41988,1.5071,82.41,-0.246,0.09,0.3359,1047.4307,0.184402,-387.023081,-387.015381,-387.014437,-387.055078,31.162,-1996.1375044501,-2009.9703128461,-2021.825212874,-1853.5900499741
gdb_99891,CCC(C)(C#C)N1CC1,2.20263,1.32641,1.16566,0.704,88.14,-0.2352,0.0447,0.2799,1239.9631,0.191119,-367.152311,-367.141967,-367.141023,-367.186965,39.131,-2064.9595540251,-2078.0217813691,-2090.469677402,-1917.3418268291
gdb_74115,CC1=CC(=O)C2COC12,2.40585,1.77027,1.12918,2.7265,75.72,-0.2401,-0.0495,0.1906,1070.972,0.136535,-421.846726,-421.838934,-421.83799,-421.879233,29.175,-1749.4825418201,-1759.702780903,-1769.185696911,-1633.741016806
gdb_129323,N=C1ON=NC=CC1=N,2.69376,1.78837,1.13009,2.4276,74.76,-0.2679,-0.1165,0.1514,991.3186,0.088554,-448.858248,-448.850648,-448.849704,-448.890819,27.748,-1298.971867905,-1305.756495213,-1312.867427201,-1209.0360230071
gdb_67332,CC12C3OC1C3N2C=O,3.1926,1.44909,1.15257,3.0338,70.43,-0.2413,0.0108,0.2521,1049.8455,0.122457,-437.793312,-437.78567,-437.784726,-437.825558,28.955,-1567.3606047501,-1576.78578993,-1585.675709933,-1457.832673854
gdb_84074,CC1C(C)=CC(O)C1=O,2.35788,1.50667,0.99135,2.8628,77.82,-0.247,-0.0258,0.2212,1212.7144,0.157348,-423.062858,-423.053463,-423.052518,-423.096993,34.753,-1884.7646970941,-1895.7561447381,-1906.4244252471,-1756.6737949601
gdb_108145,OCC12CC3CCC1N23,3.87488,1.29074,1.16062,2.2309,77.38,-0.2356,0.0817,0.3172,1116.9177,0.173653,-403.12132,-403.113637,-403.112693,-403.153496,30.633,-1909.1791897571,-1922.1334855531,-1933.395389576,-1773.1214333591
gdb_43273,O=C1C=CC2(OC12)C#N,4.20515,1.22434,1.09396,2.4543,65.59,-0.2728,-0.1019,0.1709,1040.6528,0.077292,-435.485186,-435.478184,-435.47724,-435.516832,25.99,-1374.6940064441,-1380.9665864081,-1387.484522391,-1291.5314936921
gdb_133644,FC(F)(F)CCOC=N,4.80112,0.60562,0.59843,2.0154,57.54,-0.2726,0.0122,0.2848,1755.2959,0.107688,-585.45198,-585.442583,-585.441639,-585.489212,31.235,-1417.3068876161,-1424.7409867391,-1433.037910737,-1317.342821389
gdb_128700,COc1c(n[nH]n1)OC,2.9548,1.30539,0.91587,0.8096,68.56,-0.2087,0.0108,0.2195,1242.9496,0.124111,-471.184357,-471.175081,-471.174137,-471.219365,31.193,-1515.193899053,-1523.592479509,-1532.482399512,-1406.782934177
gdb_81214,CC1C2CC11OC=NC21,3.03389,1.66279,1.48582,1.6758,75.17,-0.2537,0.0064,0.2602,959.442,0.149476,-401.870955,-401.864041,-401.863097,-401.901923,28.372,-1752.415518886,-1764.0752636151,-1774.151175628,-1628.9706933881
gdb_39190,C1C2CCC3C=CC1C23,2.46107,2.19615,1.51458,0.2069,85.34,-0.2326,0.0255,0.2581,952.9566,0.187363,-349.974393,-349.967774,-349.96683,-350.005049,28.579,-2102.2611990211,-2116.7729721551,-2128.627872183,-1959.128278648
gdb_60119,CC(O)CC1=CCOC1,3.77988,0.83377,0.77746,0.8577,81.43,-0.2269,0.0155,0.2424,1530.7024,0.181444,-424.228084,-424.218349,-424.217405,-424.263572,35.32,-1988.1028792141,-2000.658079286,-2012.512979314,-1847.490034985
gdb_114508,OCC1CC2OC(=O)C12,2.78631,1.33318,1.0576,2.927,67.61,-0.2719,0.0057,0.2776,1135.1527,0.136011,-458.964584,-458.956451,-458.955507,-458.997895,29.996,-1686.7636447791,-1696.769275784,-1706.252191792,-1571.270613329
gdb_35143,C#CC1OC(C=C1)C#C,4.93226,0.98765,0.88954,1.7755,79.74,-0.2589,-0.003,0.2559,1271.607,0.110087,-383.408688,-383.400227,-383.399283,-383.442425,31.409,-1611.628227155,-1619.652184738,-1627.949108736,-1510.285523655
gdb_124802,CC(O)C1=NNN=C1O,2.64322,1.41318,1.01046,2.6586,66.5,-0.2384,-0.0075,0.2309,1147.3342,0.124598,-471.20718,-471.198317,-471.197372,-471.241212,32.089,-1529.51553696,-1538.173278633,-1547.062571127,-1420.4921233001
gdb_11982,CC1(O)C2OC2C1=O,2.69473,2.38017,1.78449,1.4187,57.64,-0.2422,-0.035,0.2073,778.7019,0.10444,-419.642631,-419.635046,-419.634102,-419.674209,27.958,-1388.9259105641,-1396.60913076,-1404.313686262,-1294.8434861941
gdb_17368,NC(=O)C1CC2CN12,3.94849,1.80751,1.47568,2.265,63.62,-0.2387,0.0233,0.262,861.8171,0.131518,-379.905741,-379.898303,-379.897359,-379.937873,27.883,-1529.487926564,-1539.040496071,-1547.931043583,-1422.278013914
gdb_54404,CC(=O)C12CC(CC1)O2,3.21624,1.34569,1.21751,2.0936,75.02,-0.2431,-0.0183,0.2248,1099.3879,0.158918,-423.029923,-423.0216,-423.020655,-423.063748,31.54,-1864.0976881791,-1875.7618254711,-1886.43010598,-1735.812258255
gdb_29481,Cc1c[nH]c2c1[nH]cc2,3.204,1.63759,1.09103,0.1477,82.59,-0.1687,0.0393,0.208,1075.8164,0.138803,-380.924769,-380.916886,-380.915941,-380.956733,30.638,-1774.2559696311,-1784.419105395,-1793.901393894,-1658.069540736
gdb_62838,CC1(O)C2CC11CCC21,2.54632,1.80057,1.47993,1.2652,84.08,-0.2244,0.0751,0.2994,1007.449,0.182133,-386.968582,-386.96041,-386.959466,-387.000446,33.813,-1961.9388914591,-1975.4755156071,-1987.330415635,-1819.307978286
gdb_112079,OCC1N=CNC1C=O,2.55799,1.35387,1.01121,2.3101,69.71,-0.2382,-0.0431,0.1951,1162.9203,0.136852,-455.154636,-455.146267,-455.145323,-455.188251,30.5,-1645.147875408,-1655.0047867801,-1664.487702788,-1529.485416528
gdb_1899,CC1C2CC1(O)C2,3.55371,2.90741,2.1987,1.169,64.45,-0.2568,0.0813,0.3381,687.8277,0.148672,-309.671865,-309.665127,-309.664182,-309.701988,26.541,-1583.7850253161,-1594.666031376,-1604.149574893,-1471.686817556
gdb_35264,N#CC1OC1C1CCO1,2.97785,1.38248,1.09754,4.9836,69.43,-0.2636,-0.0007,0.2629,1098.9662,0.123963,-437.843891,-437.835742,-437.834798,-437.877548,28.996,-1599.099382461,-1608.206420578,-1617.096340581,-1490.456866764
gdb_33966,C#CC12CC1CC21CN1,2.27129,1.77757,1.21725,1.4393,83.95,-0.2278,0.029,0.2568,1063.828,0.147276,-364.722909,-364.714827,-364.713883,-364.755246,32.084,-1796.1911742351,-1807.1186159611,-1817.194527974,-1673.8614322301
gdb_129502,c1[nH]c(=O)n(n1)C(=O)N,2.93473,1.65864,1.05986,6.0451,61.32,-0.2418,-0.0135,0.2283,1022.78,0.090625,-486.139859,-486.131917,-486.130973,-486.172998,28.387,-1339.009452141,-1345.578843862,-1352.68977585,-1249.174008683
gdb_129578,NC(N)=[NH+]C1=CN=N[N-]1,5.19334,1.05076,0.87459,12.65,73.86,-0.1945,-0.0132,0.1813,1235.1349,0.113203,-446.296056,-446.287878,-446.286934,-446.329114,30.174,-1412.482598424,-1420.681003509,-1428.977927507,-1309.121198471
gdb_13662,CC1CC1OCC#C,3.96692,1.22628,1.12091,0.8988,73.48,-0.2465,0.0326,0.2791,1131.4956,0.151247,-347.74075,-347.731861,-347.730917,-347.774687,32.329,-1723.162931833,-1733.583346287,-1743.659885809,-1604.330924994
gdb_130995,c1c[nH]nc1OCC=O,7.16311,0.75318,0.68442,4.3913,68.54,-0.2299,-0.0277,0.2022,1529.5934,0.11231,-453.959364,-453.951021,-453.950076,-453.993898,28.99,-1522.955557874,-1531.051678992,-1539.3479754811,-1421.240741537
gdb_6708,CC(O)CCCC#C,6.15373,0.71982,0.6711,1.9016,77.88,-0.2565,0.0578,0.3143,1670.8473,0.17395,-348.978071,-348.968018,-348.967074,-349.013421,36.041,-1871.741375308,-1883.208474774,-1894.471006306,-1740.425076914
gdb_89587,C1CCC2(C1)CC(C2)O,3.82425,0.98466,0.94701,1.5854,84.64,-0.2536,0.0729,0.3266,1359.3518,0.207243,-388.297156,-388.288233,-388.287289,-388.331875,34.718,-2167.779413711,-2182.621884088,-2195.662776126,-2013.569076961
gdb_85991,CC1OC(C)(C=O)C1=O,2.43619,1.26917,1.21818,2.9747,70.86,-0.2535,-0.0615,0.192,1143.9503,0.13149,-458.976275,-458.966678,-458.965734,-459.011028,33.692,-1694.0998524981,-1703.186810327,-1712.669726335,-1579.5116890261
gdb_106534,CCC12CC(C1C)C2=O,2.12025,1.53917,1.11954,3.0332,83.13,-0.2319,0.0149,0.2468,1204.615,0.181715,-387.069024,-387.05978,-387.058836,-387.103013,34.846,-2024.9671504371,-2037.8310849371,-2049.685984965,-1883.669693889
gdb_21742,c1coc2n1cnn2,5.68934,2.36666,1.67139,6.2512,56.08,-0.2453,-0.0183,0.227,681.1321,0.075479,-393.582233,-393.577159,-393.576215,-393.611318,19.678,-1178.564813476,-1185.15742303,-1191.082990517,-1102.562178414
gdb_108418,CCC12CC=CC1CO2,2.7299,1.51136,1.20461,1.4495,82.72,-0.2395,0.0208,0.2603,1125.9152,0.183409,-387.093891,-387.08558,-387.084635,-387.126574,32.584,-2040.57141674,-2054.0208171371,-2065.875089656,-1898.4544334381
gdb_84714,OC1C=CC2CCCC12,2.56955,1.63057,1.18825,1.6151,82.62,-0.2479,0.012,0.2599,1101.1903,0.186009,-387.115735,-387.107954,-387.10701,-387.148437,31.417,-2054.278723336,-2068.0607035031,-2079.915603531,-1912.173662705
gdb_73574,CC12COCC1N1CC21,2.17941,2.11151,1.5218,1.566,77.02,-0.2302,0.0799,0.31,970.6623,0.172672,-403.103679,-403.096095,-403.09515,-403.135214,30.711,-1898.1093034881,-1911.125722675,-1922.386999189,-1761.6493138211
gdb_105300,CCC1(OC1C=O)C=O,2.55042,1.23043,0.9857,1.9151,71.85,-0.2685,-0.0704,0.198,1222.571,0.131847,-458.959041,-458.949515,-458.948571,-458.993925,33.18,-1683.2853623921,-1692.4168733601,-1701.8997893681,-1568.7794025991
gdb_67377,OC12C3CC1C=CCC23,2.49361,1.70808,1.62458,1.2025,78.88,-0.2258,0.0214,0.2473,962.9233,0.161315,-385.868291,-385.860949,-385.860005,-385.899558,30.323,-1899.348006254,-1911.628357384,-1922.297265402,-1769.71343198
gdb_84672,OC1C=CC2CC3C1N23,2.61279,1.96598,1.55762,1.9559,75.16,-0.2253,-0.0036,0.2216,915.3109,0.150322,-401.901946,-401.894859,-401.893915,-401.933185,28.838,-1771.8626503051,-1783.413835977,-1793.48974799,-1648.5878797461
gdb_86931,OC1CN(CC=O)C1=N,3.16743,0.92525,0.80699,3.5472,73.23,-0.2272,-0.0309,0.1963,1410.1166,0.133766,-455.130157,-455.120525,-455.11958,-455.166645,32.817,-1629.787082597,-1638.8514501021,-1648.333738601,-1515.9274570741
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_103223,COC1(C)C2C3OC2C13,3.5271,1.36041,1.17032,2.3731,74.5,-0.2297,0.073,0.3028,1098.01,0.157076,-422.917802,-422.909508,-422.908564,-422.950591,31.968,-1793.7407515901,-1805.4230866431,-1816.091994661,-1664.805222342
gdb_109143,C1C(=CNC(=O)O1)CO,4.53086,0.98957,0.83177,5.2386,68.97,-0.2185,0.0054,0.2239,1310.5376,0.124866,-475.062777,-475.054188,-475.053243,-475.09675,30.636,-1599.776464672,-1608.6067713201,-1617.4960638141,-1491.076218147
gdb_20986,CN1C(=N)ON=C1O,3.48558,2.23861,1.37491,3.2592,57.05,-0.2197,0.0313,0.251,826.9604,0.095792,-431.914112,-431.906662,-431.905718,-431.946519,26.324,-1249.80340021,-1256.681526359,-1263.793085856,-1162.258364602
gdb_99702,COC(C#CC)C(C)O,1.94012,1.0842,0.72878,1.7342,84.76,-0.244,0.0433,0.2873,1612.1018,0.17787,-424.189963,-424.17817,-424.177226,-424.228575,40.172,-1964.181608625,-1975.4453951751,-1987.300295203,-1825.5291025121
gdb_79831,CC12C3COC1C(O)C23,2.2432,1.833,1.39876,0.498,74.51,-0.2272,0.0768,0.304,1014.3975,0.159934,-422.996051,-422.988122,-422.987177,-423.02809,31.27,-1842.8427033311,-1854.754079169,-1865.422359678,-1713.4365423331
gdb_99851,CC(N)C(O)(CO)C#N,2.12427,1.41744,1.05083,3.7791,71.82,-0.2487,0.0246,0.2733,1205.755,0.157724,-456.343005,-456.332738,-456.331794,-456.377675,37.962,-1763.0084983151,-1773.451503093,-1784.120411111,-1634.637099658
gdb_110378,OCC1C2C1C1CCC21,3.61048,1.06339,1.01427,1.3356,82.05,-0.2326,0.0753,0.3079,1277.9489,0.183538,-387.026507,-387.018304,-387.017359,-387.059319,32.457,-1998.287350284,-2011.8045216531,-2023.658794172,-1856.251315643
gdb_51695,N=COC1CCC(=O)O1,3.28298,1.0685,0.91757,3.732,67.36,-0.277,-0.0004,0.2766,1267.5437,0.12452,-475.072235,-475.064015,-475.063071,-475.106336,29.193,-1605.711444794,-1614.773302263,-1623.663222266,-1497.0915194211
gdb_70834,CC12CC3(O)C1CCC23,2.38862,1.86065,1.38203,1.3113,82.02,-0.2496,0.0792,0.3288,1031.2312,0.18343,-387.070676,-387.062517,-387.061573,-387.102666,33.061,-2026.003795305,-2039.5485770701,-2051.403477098,-1883.451948266
gdb_123370,C#CCNc1cnno1,4.14994,0.94706,0.90977,4.9022,71.47,-0.229,-0.0184,0.2106,1272.5982,0.099435,-432.799889,-432.791467,-432.790522,-432.834257,30.045,-1410.955241518,-1418.1132366811,-1425.816537165,-1315.769656326
gdb_99261,CC(O)CCC(=O)CO,4.60028,0.5914,0.56455,2.6428,76.45,-0.2642,-0.0222,0.2421,1990.5783,0.179011,-461.382993,-461.372123,-461.371179,-461.420375,38.506,-1948.6338181321,-1960.47616798,-1972.331068008,-1808.953452277
gdb_46078,O=C1NCC(O1)C1CO1,3.38568,1.24997,1.05727,4.5008,64.59,-0.2639,0.0502,0.314,1125.1487,0.125788,-475.045704,-475.037979,-475.037035,-475.078909,28.152,-1589.0630035151,-1598.4354779391,-1607.325397942,-1479.880830078
gdb_106011,OCC12C3C4C1CC2N34,3.37617,1.61572,1.41021,2.7931,74.15,-0.2202,0.0593,0.2795,958.0705,0.148819,-401.851159,-401.843957,-401.843013,-401.882825,28.687,-1739.9933507221,-1751.4723728591,-1761.548284872,-1616.9865265061
gdb_8929,NC(CO)C(O)C#N,3.9902,1.18146,1.09635,4.9092,61.15,-0.2707,0.0234,0.294,1091.9102,0.130361,-417.053002,-417.044146,-417.043201,-417.086471,31.635,-1485.21967665,-1493.881810886,-1502.771730889,-1378.592719861
gdb_122087,CCOCC(CC)C#N,3.17325,0.73802,0.63303,4.363,84.29,-0.2664,0.0373,0.3038,1854.1863,0.191914,-404.367195,-404.356062,-404.355118,-404.404673,38.329,-2063.125345218,-2075.691840452,-2088.139736485,-1917.023679766
gdb_121720,C(CO)NC(=O)NC=N,4.05592,0.68572,0.61549,3.4005,75.25,-0.2447,0.0111,0.2557,1781.2418,0.147694,-472.443002,-472.432895,-472.431951,-472.479629,35.004,-1677.153344444,-1686.807570409,-1696.883482422,-1556.387354867
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_41382,C1CC23CCC2=CCC13,2.53897,1.91032,1.33338,0.4838,88.75,-0.2187,0.0238,0.2425,1033.3694,0.18497,-349.929939,-349.922543,-349.921599,-349.961537,30.568,-2074.365913935,-2088.3901125761,-2100.245012604,-1931.8241070401
gdb_3567,C1C2C1C1OCC21,5.27493,2.92865,2.74105,1.8403,59.06,-0.2439,0.0678,0.3117,574.4829,0.126962,-308.450204,-308.444961,-308.444017,-308.478871,21.405,-1445.033372781,-1455.075399308,-1463.373578324,-1345.3924736891
gdb_116442,CC1OCCCC1CO,2.46564,1.23371,0.95223,2.0075,81.27,-0.2407,0.075,0.3157,1321.2195,0.206644,-425.433665,-425.424187,-425.423243,-425.467568,36.387,-2116.7641870291,-2131.2577624021,-2144.29865444,-1961.7857792631
gdb_115728,CCC1OCC1C1CO1,2.83308,1.15159,0.95116,2.7536,78.46,-0.2426,0.0781,0.3207,1322.5166,0.181819,-424.185202,-424.175919,-424.174974,-424.220029,33.717,-1961.1940382761,-1974.0328724161,-1985.887144935,-1820.166410598
gdb_62481,CC1(O)C(=O)NC11CC1,2.44346,1.51692,1.27267,2.5772,73.11,-0.2399,0.0263,0.2661,1071.3835,0.145186,-439.088458,-439.079148,-439.078204,-439.122151,34.742,-1752.2247561501,-1762.380361806,-1772.456273819,-1630.233869005
gdb_20520,CC(=O)c1cc[nH]n1,4.91653,1.60773,1.22061,4.2601,65.17,-0.2421,-0.0363,0.2057,932.0142,0.108474,-378.76844,-378.761248,-378.760304,-378.800381,25.777,-1443.672933269,-1451.602764502,-1459.307320004,-1349.714128172
gdb_49799,N=CN1C=CCOC1=O,3.13063,1.5189,1.05678,5.7134,71.92,-0.2357,-0.0105,0.2252,1077.079,0.113564,-453.978641,-453.970779,-453.969835,-454.011811,28.375,-1535.052048867,-1543.450001814,-1551.746925812,-1432.481310254
gdb_96327,CC1CCCCC(C)O1,1.86772,1.5696,0.93392,1.0597,89.33,-0.2399,0.0818,0.3217,1371.5019,0.229715,-389.513048,-389.503264,-389.50232,-389.54737,37.858,-2302.9109668251,-2318.9902574411,-2333.217141489,-2135.0805472301
gdb_63497,CC1(O)CC1(C)OC=O,2.96746,1.10033,0.93805,5.32,73.62,-0.2589,0.0094,0.2684,1300.331,0.154877,-460.167501,-460.157402,-460.156458,-460.202185,36.888,-1813.7532686181,-1824.3023224171,-1834.971230435,-1685.7508452531
gdb_66683,CC12C3C4C1CC4C23O,2.50469,1.96792,1.62532,1.2449,78.37,-0.2273,0.0772,0.3045,932.5765,0.159525,-385.818066,-385.81061,-385.809665,-385.849346,30.796,-1867.8313667291,-1880.0401818331,-1890.708462342,-1738.2049500721
gdb_53443,CC#CC1OCCC=C1,4.22666,0.84188,0.75567,0.9609,87.4,-0.2396,0.0178,0.2575,1565.2613,0.158843,-385.867723,-385.85852,-385.857576,-385.90355,33.034,-1898.9915811421,-1910.1041380231,-1920.773046041,-1772.218447908
gdb_71984,OC12CC3OC1(C#N)C23,2.85276,1.73818,1.25975,4.2824,67.02,-0.2455,-0.0093,0.2362,952.8306,0.100339,-436.617769,-436.610547,-436.609603,-436.649328,27.964,-1457.5484122771,-1465.460045749,-1473.163973742,-1360.96034447
gdb_73540,CC12COCC11CC2O1,2.51416,1.95952,1.56281,2.4933,74.79,-0.2388,0.0838,0.3226,937.9996,0.159733,-422.938129,-422.930657,-422.929713,-422.969654,30.262,-1806.4961270331,-1818.694274484,-1829.363182502,-1676.767426409
gdb_93691,CC1CCC(CC1)(C)C,2.92233,1.07226,0.98823,0.0646,95.53,-0.2823,0.0764,0.3588,1418.8991,0.253052,-353.597915,-353.587988,-353.587043,-353.631557,40.151,-2492.499005977,-2510.2662958031,-2525.678544352,-2311.126942162
gdb_37690,C1C2C3C4C=CC2N1C34,3.25913,2.19341,1.77443,1.5843,78.42,-0.2188,0.0095,0.2283,823.6484,0.152562,-364.765478,-364.759897,-364.758952,-364.794922,25.399,-1822.903604856,-1835.4004465911,-1845.475731095,-1698.7584793141
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_89189,CC12CC(O)C1OC2=O,2.53978,1.58515,1.2297,3.3318,67.64,-0.2721,0.0018,0.2738,1046.5639,0.135436,-458.976402,-458.968229,-458.967285,-459.009063,30.983,-1694.1795461411,-1704.160076786,-1713.6429927941,-1578.2786338411
gdb_79828,OC1C2C3OCC1(O)C23,2.20423,1.98054,1.73443,0.6681,65.74,-0.2379,0.0645,0.3024,891.9545,0.136763,-458.923468,-458.916187,-458.915243,-458.954693,29.696,-1660.9629847351,-1671.503253408,-1680.986169416,-1544.1609695111
gdb_61620,CC1CN1CC(O)C#N,3.44543,0.85816,0.74366,3.9287,77.33,-0.241,0.0125,0.2536,1526.8382,0.157573,-419.180009,-419.170189,-419.169245,-419.215341,35.263,-1797.402894114,-1808.1270229241,-1818.795930942,-1669.7029300871
gdb_85184,CN1CC(=O)C1C1CN1,2.10813,1.5986,1.05984,2.807,76.58,-0.2361,-0.0293,0.2068,1172.0695,0.158689,-419.163842,-419.15498,-419.154036,-419.198006,32.448,-1787.257956111,-1798.583238543,-1809.252146561,-1658.825061572
gdb_30717,CCc1c(c(c[nH]1)C)C,2.8299,1.17525,0.89949,1.5535,91.29,-0.1862,0.0535,0.2398,1392.5811,0.193586,-367.271429,-367.261043,-367.260099,-367.307201,37.705,-2139.7071710871,-2152.7430430531,-2165.190939086,-1992.7909989531
gdb_61544,CN(CC1(C)CN1)C=O,3.4155,0.93953,0.86961,3.6118,80.81,-0.2465,0.0262,0.2726,1408.2315,0.181716,-420.407202,-420.397208,-420.396264,-420.442497,36.198,-1939.625926437,-1952.017974169,-1963.872874197,-1798.531782805
gdb_35332,N#CC1CC2(CCC2)O1,4.48436,0.99001,0.94509,4.4111,76.52,-0.27,0.0031,0.2731,1277.1267,0.147892,-401.935513,-401.927352,-401.926408,-401.969103,30.601,-1792.9262449081,-1803.803485914,-1813.879397927,-1671.1267480081
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_102661,COC(CO)CN1CC1,2.40454,1.01958,0.81628,2.2486,79.88,-0.2316,0.0837,0.3153,1489.6365,0.192508,-441.431288,-441.420894,-441.41995,-441.46761,37.024,-1966.6684267921,-1979.698023668,-1992.145919701,-1819.585337264
gdb_99254,C(C(=O)OCC(=O)N)N,2.98149,1.07424,0.94626,4.1487,65.98,-0.234,0.0088,0.2428,1282.02,0.13525,-492.334814,-492.32481,-492.323866,-492.371384,34.567,-1621.5353392471,-1630.365645895,-1639.848561903,-1507.47114579
gdb_32176,c1c(nc(cn1)O)CO,3.6807,1.15773,0.88557,3.2141,71.56,-0.2396,-0.042,0.1976,1227.6417,0.113824,-453.995316,-453.987395,-453.98645,-454.028358,29.083,-1545.5157614421,-1553.876691358,-1562.172987847,-1442.8647016771
gdb_59504,CC(C)C1CC1OC=O,2.53299,1.01256,0.80983,3.7882,80.6,-0.271,0.0022,0.2732,1477.1893,0.179791,-424.23977,-424.229539,-424.228595,-424.276248,36.5,-1995.4359493881,-2007.6799049961,-2019.534805024,-1855.4443390691
gdb_133110,CNc1cccnc1F,2.62462,1.52787,0.97362,3.5966,76.95,-0.2053,-0.0117,0.1936,1155.384,0.125604,-442.093682,-442.085794,-442.08485,-442.126202,29.652,-1647.014714683,-1656.2855326491,-1665.175452652,-1537.693861757
gdb_36836,C(C1CC1)C12CC(C1)C2,4.06702,0.94748,0.91098,0.183,90.12,-0.2664,0.094,0.3604,1410.6743,0.207318,-351.095874,-351.087537,-351.086593,-351.129436,33.211,-2178.148999936,-2193.3598180961,-2206.400710134,-2023.4686589451
gdb_50933,N=COC(C=O)C1CO1,2.75064,1.07239,0.80965,3.2665,68.63,-0.2582,-0.0464,0.2118,1359.9527,0.121265,-474.987267,-474.978091,-474.977147,-475.02246,31.343,-1552.393260082,-1560.855218947,-1569.74513895,-1444.458574537
gdb_105693,COC1(CC1)CCC=O,2.85833,0.84875,0.72761,3.2048,80.52,-0.2458,-0.0179,0.228,1595.1746,0.179313,-424.211456,-424.201214,-424.20027,-424.247776,36.445,-1977.6686595621,-1989.905712571,-2001.760612599,-1837.577902821
gdb_79577,CC1C2C3NC3(C)C12O,2.11655,1.64683,1.4768,2.3036,78.25,-0.2475,0.0685,0.3159,1055.5011,0.170005,-403.091198,-403.082206,-403.081262,-403.124121,34.807,-1890.2773636591,-1902.410250174,-1913.672154197,-1754.688356484
gdb_122307,CCOCC12CCC1O2,3.9891,0.80605,0.74169,1.6402,80.18,-0.2484,0.0816,0.3301,1619.1765,0.180677,-424.18267,-424.173147,-424.172203,-424.218141,34.467,-1959.605185488,-1972.293417468,-1984.148317496,-1818.981673606
gdb_11801,CC1C(=O)CC11CO1,3.49096,1.75637,1.32378,1.8996,65.02,-0.2431,-0.0283,0.2149,925.673,0.128241,-383.726141,-383.718356,-383.717412,-383.75842,28.699,-1577.662420003,-1586.997871396,-1595.888418908,-1470.904941342
gdb_105950,OCC12C3C4CC(C14)N23,4.5933,1.30121,1.28579,2.741,74.57,-0.2324,0.0735,0.3059,1031.9092,0.149531,-401.856453,-401.849552,-401.848608,-401.887731,28.079,-1743.3153833681,-1754.9832857141,-1765.059197727,-1620.06508566
gdb_88460,CC1CC1C1(C)COC1,2.64617,1.17815,1.11831,2.0129,84.76,-0.2421,0.0701,0.3121,1262.5836,0.204986,-388.257275,-388.247651,-388.246707,-388.291683,36.463,-2142.7537272821,-2157.1563138501,-2170.197205888,-1988.348235233
gdb_19773,C1OC2C3OC1OC23,3.27194,2.98857,2.50242,0.575,54.89,-0.229,0.0662,0.2952,630.4394,0.109699,-419.64088,-419.635552,-419.634608,-419.67018,21.549,-1387.827142305,-1396.926650314,-1404.631205816,-1292.315252433
gdb_31870,c1c(ncc(n1)N)CO,4.91343,1.01771,0.84807,1.2696,77.22,-0.2146,-0.0322,0.1824,1301.6419,0.125863,-434.113902,-434.105562,-434.104618,-434.14742,30.801,-1607.658605221,-1616.6451616101,-1625.535081613,-1498.568675607
gdb_57463,CC(C)(O)C1CN=CO1,2.98246,1.31373,1.15195,3.2002,74.68,-0.2408,0.0323,0.2731,1150.0878,0.169893,-440.305195,-440.295833,-440.294889,-440.339087,35.109,-1887.8865543691,-1899.786635045,-1911.048539068,-1752.649579743
gdb_67545,OC12C3CC3C1OC2=O,2.5838,1.82535,1.48918,3.2287,63.72,-0.2501,-0.0093,0.2409,910.3243,0.112408,-457.734529,-457.727369,-457.726425,-457.765944,28.081,-1542.7446816981,-1551.5837734721,-1559.8806974701,-1439.4328549561
gdb_106167,OCC12C3CN1CC2O3,2.90404,1.52264,1.50499,1.1119,70.58,-0.2225,0.0541,0.2766,973.0646,0.14906,-439.004013,-438.996721,-438.995777,-439.035775,28.909,-1699.234758645,-1710.656677463,-1720.732589476,-1576.032151621
gdb_79868,CC1C2C3COC2C13C,2.8453,1.56193,1.33489,1.599,81.95,-0.2297,0.0927,0.3224,1067.2461,0.183168,-387.057278,-387.049161,-387.048216,-387.089395,32.358,-2017.596429723,-2031.1675668661,-2043.021839385,-1875.1242763271
gdb_548,COCCCO,18.03364,1.21229,1.16922,2.365,54.26,-0.2515,0.078,0.3295,991.9169,0.141312,-308.749822,-308.741831,-308.740887,-308.78212,26.355,-1399.875942614,-1409.080872135,-1417.972674665,-1298.013661662
gdb_102625,CC[NH+](CC)CC([O-])=O,1.95793,1.11501,0.86631,5.2371,79.57,-0.2415,0.0218,0.2633,1462.0862,0.192803,-441.515949,-441.505447,-441.504503,-441.552307,37.614,-2019.793966241,-2032.7557921451,-2045.203688178,-1872.7334670371
gdb_21061,CN1N=CC(=N)N=N1,5.766,1.70128,1.32467,3.4473,68.46,-0.2394,-0.0699,0.1695,870.11,0.096296,-390.905004,-390.89798,-390.897036,-390.937067,24.686,-1219.888791162,-1227.034236145,-1234.145795642,-1132.023725964
gdb_13652,OC1CC1C#CC#C,5.81214,0.9349,0.85324,1.4683,82.45,-0.2302,-0.0147,0.2155,1296.3187,0.104872,-345.330384,-345.322117,-345.321172,-345.363332,30.07,-1466.339813367,-1473.5963274431,-1481.300255436,-1373.6291236711
gdb_84796,CC1C=CCN1C(N)=O,2.61507,1.50534,1.03237,3.7618,77.81,-0.2269,0.0117,0.2386,1164.5899,0.160229,-419.261306,-419.252419,-419.251474,-419.294828,33.528,-1848.417493287,-1859.727087994,-1870.395368503,-1719.5817379701
gdb_83599,CC1C2COC2(C)C1=O,2.25181,1.62374,1.26723,3.4594,75.88,-0.2293,-0.0306,0.1987,1094.639,0.157446,-423.016819,-423.007843,-423.006899,-423.050506,33.154,-1855.8748102431,-1867.129184158,-1877.798092176,-1727.502784077
gdb_74978,NC1=NC2COC1OC2,2.66978,1.72954,1.7105,1.2353,68.63,-0.2321,0.0236,0.2558,905.7331,0.139727,-455.155197,-455.148198,-455.147254,-455.186232,28.302,-1645.499907957,-1656.216506659,-1665.699422667,-1528.218475857
gdb_32140,COc1ccnc(c1)O,3.90786,1.13401,0.8839,2.5444,75.87,-0.2314,-0.0081,0.2233,1257.9334,0.126049,-437.951742,-437.94401,-437.943066,-437.984066,29.402,-1666.7768556201,-1676.14556499,-1685.035484993,-1557.2978704261
gdb_84691,CC1C=CC2CCC1C2,2.71389,1.58498,1.35048,0.2155,89.4,-0.2331,0.0276,0.2607,1090.6992,0.209866,-351.19049,-351.182696,-351.181752,-351.222278,32.454,-2237.5213914801,-2253.0729470271,-2266.113839065,-2081.7278495231
gdb_80659,CC1N2CC(C2)OC1=N,2.53392,1.87915,1.3381,2.6187,76.19,-0.2264,0.0193,0.2457,1000.4635,0.16145,-419.186459,-419.178925,-419.17798,-419.218286,30.297,-1801.4503271641,-1813.6089415481,-1824.277222057,-1671.550944092
gdb_83246,NC1C2OCC(N)=NC12,2.86653,1.46461,1.28573,3.925,73.78,-0.2076,0.0192,0.2267,1047.2665,0.15,-435.242943,-435.234691,-435.233746,-435.27547,32.117,-1688.2903741761,-1699.109256845,-1709.184541349,-1565.207621371
gdb_117108,CCOC(=N)C(N)C#C,3.81547,0.85433,0.7338,0.8207,79.24,-0.241,0.0177,0.2587,1563.1482,0.157286,-419.171572,-419.161114,-419.160169,-419.207736,37.238,-1792.1086006811,-1802.432378749,-1813.100659258,-1664.930724142
gdb_49224,O=CC1=NCC(O1)C#N,4.30627,0.98586,0.88227,2.9812,65.54,-0.289,-0.0951,0.1938,1241.4551,0.088861,-452.762532,-452.754605,-452.753661,-452.796217,27.145,-1399.7843263001,-1406.3643856741,-1413.4753176621,-1310.907716594
gdb_13997,C#CC1NC11CCC1,4.06903,1.48941,1.27791,1.8278,75.64,-0.2401,0.0354,0.2755,991.3239,0.141768,-326.653652,-326.645972,-326.645028,-326.685635,29.427,-1656.57983437,-1666.870354461,-1676.353897978,-1543.155072584
gdb_133085,COc1cc(cnc1)F,3.74032,1.12113,0.86734,2.4803,72.04,-0.2364,-0.0265,0.2099,1243.7809,0.113049,-461.956144,-461.948603,-461.947659,-461.988452,28.209,-1572.9793203361,-1581.579331181,-1589.876255179,-1470.262999635
gdb_33572,C#CC1(CCOC1)C#N,2.23724,1.53134,1.17414,4.3021,74.5,-0.2736,0.0083,0.2819,1089.6252,0.124007,-400.72285,-400.714262,-400.713318,-400.75733,31.078,-1659.8209183551,-1668.6531075301,-1677.543027533,-1551.9508662371
gdb_125476,Cc1[nH]c2c(n1)n[nH]n2,5.42287,1.32774,1.07374,3.6437,70.82,-0.2345,-0.0214,0.2131,1049.5673,0.104578,-429.064753,-429.057712,-429.056768,-429.096254,26.408,-1416.284675455,-1424.308633038,-1432.012561031,-1318.939831794
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_11333,CN=C1OCC(N)=C1,6.42302,1.27227,1.07706,4.7483,75.2,-0.205,0.0025,0.2075,1080.4317,0.131065,-379.944566,-379.936499,-379.935555,-379.977532,29.173,-1553.850963489,-1563.008829835,-1571.899377347,-1447.164393345
gdb_104348,COC1(C)COC=NC1,2.39808,1.54757,1.32824,2.9053,75.0,-0.2425,0.0276,0.2702,1080.1858,0.170745,-440.287002,-440.277958,-440.277013,-440.320529,33.805,-1876.470283132,-1888.5699116701,-1899.831188184,-1741.004267721
gdb_55019,CC(=O)C1CN1C1CC1,2.94891,1.08943,0.97209,1.7449,82.41,-0.2295,-0.0238,0.2057,1324.588,0.169167,-403.121799,-403.112506,-403.111561,-403.156533,34.331,-1909.4797665681,-1921.423772874,-1932.685049388,-1775.027178192
gdb_122084,CCNCC(NC)C#N,2.84207,0.74888,0.61704,4.8517,85.3,-0.2329,0.0331,0.266,1852.2286,0.19369,-400.522954,-400.512003,-400.511059,-400.55989,38.287,-1999.99040971,-2012.670484073,-2025.118380106,-1853.188444214
gdb_92194,CC1CC2OC3CC12C3,3.14,1.53772,1.30612,1.726,82.27,-0.2357,0.0873,0.3231,1058.2526,0.184489,-387.032419,-387.025059,-387.024115,-387.063729,31.022,-2001.9971834921,-2016.0433449481,-2027.898244976,-1859.0186303331
gdb_26682,Cc1c(c(oc1N)N)O,2.27188,1.6045,0.95452,0.3562,73.75,-0.1722,0.0416,0.2138,1196.3807,0.134871,-455.164484,-455.154582,-455.153638,-455.198862,35.645,-1651.3275840401,-1660.222524115,-1669.705440123,-1536.143914527
gdb_5403,COc1ccccn1,5.20355,1.65283,1.26434,0.6063,71.12,-0.228,-0.0165,0.2114,929.069,0.121284,-362.724946,-362.718174,-362.71723,-362.755961,25.247,-1564.984228167,-1574.066793433,-1582.36434494,-1464.066975769
gdb_42852,O=C1C2CC1C2CC#N,3.28941,1.10884,0.99121,4.052,73.37,-0.2592,-0.0075,0.2517,1198.6316,0.124783,-400.729039,-400.721324,-400.72038,-400.762021,28.791,-1663.7045715561,-1673.084576088,-1681.974496091,-1554.8945109561
gdb_106457,OCC12CN(C1)C2C=O,2.42115,1.43088,1.07474,0.7188,72.24,-0.238,-0.0418,0.1962,1143.9589,0.146747,-438.996682,-438.98804,-438.987096,-439.030651,31.576,-1694.6344901661,-1705.2092718341,-1715.285183847,-1572.816795505
gdb_100051,CC(C)(CO)C1CCC1,2.9135,1.01048,0.92311,1.3492,88.51,-0.263,0.0729,0.3358,1427.8056,0.227605,-389.481445,-389.470787,-389.469842,-389.516819,40.285,-2283.0797998981,-2298.610647648,-2312.8369041871,-2115.909519771
gdb_51653,O=CNC1CC2NC2C1,3.86817,1.03103,1.02658,5.1155,76.74,-0.2382,0.044,0.2823,1233.7163,0.162267,-419.225854,-419.217985,-419.21704,-419.258926,30.375,-1826.1710442191,-1838.119443088,-1848.787723597,-1697.052909852
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_127995,CN=C1ON=CC=C1O,2.49407,1.67716,1.00908,3.9043,76.11,-0.2235,-0.0569,0.1666,1116.5394,0.111894,-453.920849,-453.912676,-453.911732,-453.954012,29.83,-1498.787048739,-1506.989846387,-1515.286770385,-1396.211917563
gdb_79187,CC1C2CC3C2C3C1O,2.55557,1.79196,1.46549,1.3502,80.45,-0.2482,0.0682,0.3164,1002.0224,0.18461,-387.070105,-387.062329,-387.061385,-387.101764,32.114,-2025.6454876661,-2039.4306053781,-2051.285505406,-1882.8859351481
gdb_133292,CN=C1ON=CC=C1F,2.44391,1.6721,0.99897,2.3441,71.95,-0.2381,-0.0723,0.1657,1101.4661,0.099322,-477.941015,-477.933073,-477.932129,-477.974153,28.4,-1414.881565331,-1422.340764814,-1430.044692807,-1319.063451067
gdb_112029,COC1C=CC2OCC12,3.33736,1.313,1.07384,2.5551,76.58,-0.2407,0.003,0.2437,1158.8662,0.160106,-422.998462,-422.990348,-422.989404,-423.031569,30.392,-1844.3556275301,-1856.150914203,-1866.819822221,-1715.6196461441
gdb_132234,FC1=CC(=O)NC(=N)O1,2.09654,1.85011,0.98282,2.2257,60.72,-0.263,-0.0417,0.2213,1059.6634,0.078059,-513.969942,-513.962913,-513.961969,-514.001891,26.182,-1296.700285325,-1302.954667528,-1309.472603511,-1213.2510009601
gdb_28097,c1c(ncn1CC=O)O,4.74699,0.86048,0.77267,1.474,69.08,-0.2101,-0.047,0.1631,1396.0479,0.112361,-453.98215,-453.973861,-453.972917,-454.016426,29.541,-1537.253977948,-1545.3839845521,-1553.68090855,-1435.3772642891
gdb_121986,CCOCC(C)CC=O,5.68401,0.54106,0.51655,3.1292,84.92,-0.2499,-0.0205,0.2294,2159.7385,0.201721,-425.437129,-425.425639,-425.424695,-425.475465,39.278,-2118.9378782051,-2132.1689054701,-2145.209797508,-1966.7412178361
gdb_77190,OC1C(OC1=O)C1CO1,2.95116,1.26512,1.03729,3.127,61.39,-0.2662,-0.0055,0.2607,1136.0576,0.111208,-494.886009,-494.877723,-494.876779,-494.9197,29.329,-1501.1238922551,-1509.255781386,-1517.552705384,-1398.984252325
gdb_56310,[O-]C(=O)C[NH2+]CCC#N,4.15892,0.61571,0.60142,5.2388,69.78,-0.264,0.0065,0.2705,1800.13,0.136042,-455.183993,-455.174595,-455.173651,-455.21996,32.49,-1663.569657121,-1672.7808617321,-1682.26377774,-1549.3830994091
gdb_58051,CC(O)C(C#C)C1CC1,1.70936,1.56655,0.95984,1.7483,84.49,-0.2527,0.054,0.3067,1313.0251,0.179627,-387.039388,-387.029053,-387.028109,-387.074594,38.459,-2006.370293713,-2018.549615894,-2030.404515922,-1865.836515618
gdb_114147,CCC1NC2(CC12)C#N,4.31364,0.94562,0.85235,4.024,82.28,-0.2363,0.0078,0.2441,1386.4211,0.159732,-382.0439,-382.035155,-382.034211,-382.077498,32.904,-1848.669124396,-1860.06845289,-1870.737360908,-1720.137083435
gdb_57139,OC(C#CC#C)C1CC1,4.2667,0.7075,0.65296,1.1639,91.09,-0.2483,-0.0256,0.2227,1701.5151,0.133378,-384.61375,-384.604188,-384.603244,-384.648774,34.977,-1739.963857799,-1749.074033461,-1758.556949469,-1626.0577966101
gdb_41642,C1OC2C3C4C3C(=C1)C24,3.59185,1.97792,1.63328,1.1888,76.52,-0.2192,-0.0128,0.2064,842.164,0.138286,-384.592469,-384.586504,-384.58556,-384.622305,26.074,-1726.60983877,-1737.9771643051,-1747.460080313,-1609.4482608891
gdb_7614,CN1CC1(C)C(N)=O,3.34473,1.6632,1.35025,3.2769,68.89,-0.2289,0.0301,0.259,972.1596,0.152829,-381.133236,-381.12438,-381.123436,-381.166214,32.832,-1671.9004666051,-1682.340333838,-1692.41687336,-1551.8504647971
gdb_100695,CC#CC(O)C(C)CO,3.10728,0.75725,0.64474,0.8148,84.18,-0.2494,0.0379,0.2873,1774.1265,0.178572,-424.196007,-424.184226,-424.183282,-424.234514,40.503,-1967.9742730211,-1979.2455896791,-1991.1004897071,-1829.255878463
gdb_112688,COC1CN(C)C(=O)O1,3.15086,1.21126,0.97141,4.0654,69.84,-0.2464,0.0568,0.3032,1246.0737,0.147523,-476.271173,-476.261996,-476.261052,-476.305796,31.891,-1730.204210322,-1740.442647166,-1750.518559179,-1608.5408828751
gdb_128226,CNc1cnn[nH]c1=O,2.78826,1.51514,0.98779,3.4462,74.98,-0.2211,-0.0482,0.1728,1129.0164,0.114299,-450.138418,-450.130367,-450.129423,-450.171453,29.127,-1474.438444521,-1482.717170758,-1491.014094756,-1371.422802027
gdb_128317,Cc1c(c(n[nH]1)NC)O,3.24663,1.21075,0.89476,0.9293,76.81,-0.1883,0.0389,0.2272,1297.6722,0.147547,-435.280734,-435.270829,-435.269885,-435.315732,34.974,-1712.004566795,-1721.786177087,-1731.8620891,-1590.472388729
gdb_109870,CCC1C(O)C2OC12C,2.34866,1.44196,1.05154,2.1247,78.08,-0.2454,0.0749,0.3203,1227.7089,0.180812,-424.200083,-424.1906,-424.189655,-424.234074,35.917,-1970.5319997051,-1983.2453320451,-1995.0996045641,-1828.9797745031
gdb_60796,CC(C)(C=O)C(O)C=O,2.81673,1.10527,1.00029,1.9376,72.54,-0.2507,-0.0526,0.1981,1248.3534,0.15446,-460.18186,-460.171425,-460.170481,-460.217641,37.039,-1822.763670349,-1833.101881124,-1843.770789142,-1695.449624357
gdb_40348,C1CC1C12CC(C1)C=C2,3.72449,1.27707,1.18048,0.1399,86.33,-0.2216,0.0179,0.2395,1138.6283,0.184428,-349.907023,-349.8995,-349.898556,-349.939028,31.299,-2059.985917691,-2073.9304226891,-2085.785322717,-1917.6995069591
gdb_133842,CC12C3C4CC1C(=N4)N23,2.85108,1.84002,1.24849,3.2329,77.94,-0.2175,-0.0503,0.1672,992.6623,0.135944,-380.81106,-380.803258,-380.802314,-380.843393,29.851,-1702.9025487501,-1713.1165127431,-1722.599428751,-1586.9476706761
gdb_74567,CC1=CC2C(C1)C2C=O,2.8313,1.18605,1.05891,3.5899,82.83,-0.2241,-0.0166,0.2075,1224.075,0.159156,-385.905803,-385.897422,-385.896477,-385.938885,31.881,-1922.8871238621,-1934.5154931411,-1945.18377365,-1794.3914784231
gdb_51374,O=COC1C2C3CC3C12,3.80994,1.11097,0.99838,4.1499,73.02,-0.2249,0.0024,0.2274,1197.5938,0.135255,-421.761616,-421.753801,-421.752857,-421.795565,29.301,-1696.0752508301,-1706.281057206,-1715.763973214,-1581.238593794
gdb_126277,CCc1cnn2c1CC2,3.07007,1.29533,0.9854,2.901,83.64,-0.224,0.034,0.2579,1243.2422,0.161389,-382.062865,-382.054533,-382.053589,-382.096967,30.505,-1860.5698325811,-1872.2283222921,-1882.89723031,-1732.3540561561
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_40554,C1OC1C1=CCC2OC12,3.83164,1.20522,1.03207,3.4179,75.09,-0.2397,-0.0075,0.2322,1161.5645,0.13618,-421.786737,-421.779301,-421.778356,-421.819132,28.486,-1711.8389044191,-1722.282536706,-1731.764825205,-1596.0270983971
gdb_69722,CC12CC1C1C3CC1C23,3.5055,1.58212,1.38782,0.214,85.6,-0.2417,0.1022,0.3438,1020.7006,0.184946,-349.900892,-349.893859,-349.892915,-349.931756,30.179,-2056.138660012,-2070.3906444201,-2082.245544448,-1913.1362615111
gdb_13075,CC1CCC1CC#N,4.18257,1.22075,1.03355,4.1998,75.47,-0.2999,0.0382,0.3381,1156.4584,0.165978,-327.939457,-327.931107,-327.930162,-327.972552,30.807,-1835.5824242011,-1847.2296187501,-1857.898526768,-1709.4844906511
gdb_47031,N=C1CC2OCC2CO1,3.62733,1.34621,1.06978,3.2702,72.71,-0.2527,0.0241,0.2767,1108.8319,0.150461,-439.081779,-439.074433,-439.073489,-439.113927,28.514,-1748.033623539,-1759.421656871,-1769.497568884,-1625.073234989
gdb_118225,CCOC(C)CC(C)C,2.06586,0.86372,0.72189,0.9323,93.77,-0.2464,0.0797,0.3261,1806.4887,0.248681,-390.705293,-390.693066,-390.692122,-390.744007,43.805,-2423.203814616,-2439.527206233,-2454.940082291,-2244.758452777
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_18856,O=C1C2OCC3C2N13,3.79462,2.46528,2.06223,3.8199,56.51,-0.2432,-0.0167,0.2266,674.097,0.097039,-398.56666,-398.560994,-398.560049,-398.596416,21.971,-1329.3251057441,-1337.323962967,-1344.434894955,-1240.732757615
gdb_34422,N#CC12COCC1CN2,2.68956,1.55354,1.28759,3.89,71.95,-0.2494,0.013,0.2624,1017.7335,0.138494,-417.997893,-417.990411,-417.989467,-418.029918,28.716,-1683.466084984,-1693.880224348,-1703.363140356,-1567.061910466
gdb_124206,CC(=N)Nc1cnno1,5.09015,0.99274,0.83506,7.0146,73.45,-0.2311,-0.027,0.2042,1311.4137,0.111895,-450.107712,-450.099188,-450.098244,-450.142132,30.187,-1455.170153167,-1463.152067647,-1471.448991645,-1353.023610638
gdb_69495,CC12CC3NC3(C)C1O2,3.10058,1.47547,1.23058,1.5253,77.89,-0.2459,0.0816,0.3275,1094.2962,0.170997,-403.131416,-403.123076,-403.122131,-403.163715,32.998,-1915.514520621,-1928.0565430041,-1939.317819518,-1779.5339478301
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_65595,OC1(CC2OC2C1)C#C,3.55734,1.2357,1.21425,2.5814,73.22,-0.2564,0.0353,0.2917,1077.7227,0.134405,-421.777233,-421.768982,-421.768038,-421.80974,32.178,-1705.8750588831,-1715.8072713351,-1725.290187343,-1590.133533869
gdb_92863,OC1CN=C2OCCC12,2.90953,1.62406,1.21888,2.9063,71.94,-0.2497,0.0227,0.2723,1032.3941,0.150602,-439.104016,-439.096663,-439.095719,-439.135743,29.027,-1761.987541172,-1773.371181941,-1783.447093954,-1638.762971333
gdb_55567,CC(=O)NC(=O)CC#C,5.31293,0.75435,0.66601,5.766,73.8,-0.2481,-0.0245,0.2236,1619.0714,0.120213,-437.907249,-437.897052,-437.896108,-437.944431,34.628,-1638.857097683,-1646.678997368,-1655.568917371,-1532.426551211
gdb_85567,CC1CC(=O)COC1=N,2.76807,1.38715,0.97784,0.6903,73.54,-0.2517,-0.0324,0.2193,1186.6107,0.147549,-439.124244,-439.115716,-439.114772,-439.15781,31.85,-1774.680793224,-1785.3271109181,-1795.4030229311,-1652.610212436
gdb_10565,C1CC1(CCO)C=O,2.84527,1.4349,1.08394,2.547,68.94,-0.2532,-0.0204,0.2328,1113.6865,0.152266,-384.936392,-384.927601,-384.926657,-384.970026,31.663,-1709.2541948481,-1719.735477675,-1729.812017197,-1589.97602911
gdb_127349,Cn1cnc2c1cn[nH]2,3.51492,1.66464,1.13776,3.3238,73.29,-0.2167,0.001,0.2177,1005.7251,0.11701,-413.014584,-413.007538,-413.006594,-413.046161,26.493,-1533.407347778,-1542.317348069,-1550.614272067,-1429.732820834
gdb_27178,c1[nH]c(c(n1)O)C2CC2,3.11782,1.28118,0.97879,2.7052,76.66,-0.1856,0.0301,0.2157,1195.608,0.137693,-418.033657,-418.025563,-418.024619,-418.066896,30.714,-1705.90831686,-1715.938420716,-1725.421336724,-1590.265938268
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_129942,c1c2c(c(co2)N)on1,3.35203,1.69745,1.12836,3.4362,66.93,-0.2134,-0.0254,0.1879,976.6371,0.09168,-452.721479,-452.714811,-452.713866,-452.752452,25.861,-1374.023199323,-1381.393292528,-1388.503597007,-1283.444785209
gdb_112045,CCC1C=CCC11CO1,2.39546,1.41004,1.02177,1.8131,83.58,-0.244,0.0204,0.2644,1246.0763,0.182321,-387.085854,-387.077047,-387.076103,-387.119641,33.703,-2035.528126907,-2048.6662828401,-2060.521182868,-1894.1039135411
gdb_40643,C1CC1C1C2COCC12,3.19804,1.16061,1.1445,1.4256,82.53,-0.2435,0.0824,0.3259,1209.0817,0.184738,-387.064842,-387.056875,-387.055931,-387.097666,31.278,-2022.3429077991,-2036.0081712921,-2047.86307132,-1880.3144032661
gdb_99276,CNC(=O)NCC(C)O,4.52957,0.66347,0.59423,3.8485,78.38,-0.2328,0.0651,0.2978,1902.7695,0.180658,-457.584752,-457.573378,-457.572433,-457.622686,39.32,-1914.364296624,-1925.889754427,-1937.744026946,-1774.670125571
gdb_110815,OCC1C2C(CN12)C#N,4.60201,0.93201,0.91064,4.1835,72.86,-0.2561,0.0203,0.2764,1289.3155,0.136503,-417.956836,-417.948433,-417.947489,-417.990329,30.84,-1657.7024479711,-1667.5386515461,-1677.021567554,-1542.2194566651
gdb_102055,COC(C=O)C(C)(C)O,2.1795,1.31782,1.03428,2.6671,75.6,-0.235,-0.0214,0.2135,1268.0246,0.177061,-461.362133,-461.350895,-461.349951,-461.398274,39.97,-1935.543980392,-1947.155406928,-1959.010306956,-1795.0848758681
gdb_42277,O=C(C#N)C1NC2CC12,3.34311,1.20521,1.07196,4.5654,70.48,-0.2391,-0.082,0.1571,1122.3578,0.112217,-416.765686,-416.757675,-416.756731,-416.799429,29.02,-1538.096722535,-1546.4018041501,-1554.698728148,-1436.141570251
gdb_130958,C(Cn1nnnn1)C=O,6.65122,0.73032,0.69722,3.2371,64.45,-0.2812,-0.0612,0.22,1507.0388,0.100145,-466.135388,-466.127242,-466.126298,-466.17074,26.774,-1323.932920907,-1331.262853536,-1338.966781529,-1228.7485907331
gdb_35192,C#CC1OC11CC2NC12,3.79072,1.14425,1.0723,1.8671,75.98,-0.2364,0.0212,0.2576,1149.8254,0.12287,-400.635405,-400.627596,-400.626652,-400.667814,30.284,-1604.9483938501,-1614.269412536,-1623.159332539,-1495.778770593
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_58141,CN(C)C(C)(C=O)C#N,1.81739,1.66663,1.11603,3.8297,76.74,-0.2414,-0.055,0.1864,1172.2018,0.155306,-419.206572,-419.195961,-419.195017,-419.242127,37.307,-1814.071415681,-1824.2991848721,-1834.96809289,-1686.511386161
gdb_61523,CC(OC1(C)CC1)C#N,2.40973,1.22098,1.0076,3.318,79.62,-0.2651,0.0216,0.2867,1288.1379,0.16822,-403.14508,-403.1351,-403.134156,-403.180875,36.501,-1924.0888035971,-1935.6017112201,-1946.863615243,-1790.30200227
gdb_131907,Cc1ccc([nH]1)N(=O)=O,4.17297,1.12649,0.89197,5.2352,77.94,-0.2374,-0.0728,0.1645,1235.5747,0.11309,-453.917242,-453.909297,-453.908352,-453.950285,28.834,-1496.523623776,-1504.869493476,-1513.1657899651,-1393.8731915201
gdb_129429,c1c(c([nH]n1)N)C(=O)N,2.82972,1.5259,0.99322,0.6718,70.27,-0.2106,0.0036,0.2142,1106.0562,0.115445,-450.189172,-450.181042,-450.180097,-450.221705,30.896,-1506.287036307,-1514.516189333,-1522.812485822,-1402.956384295
gdb_65934,CC1(CCC11CO1)C#C,2.20415,1.47382,1.3943,2.0661,81.22,-0.2511,0.0494,0.3005,1088.4991,0.156753,-385.825733,-385.816678,-385.815734,-385.859186,34.732,-1872.6424782321,-1883.8479064451,-1894.516814463,-1744.3796386321
gdb_36406,C#CCC1CC2CC1O2,4.41775,1.01928,0.96751,1.6896,80.13,-0.246,0.0571,0.3031,1261.3472,0.159851,-385.836373,-385.828449,-385.827505,-385.869079,31.238,-1879.319173992,-1891.2343148841,-1901.903222902,-1750.5875851691
gdb_82818,CC1C2CC3CC1(O)C23,2.2241,1.94694,1.44679,1.1905,81.02,-0.239,0.0773,0.3164,1013.9133,0.182997,-387.05506,-387.046892,-387.045948,-387.087164,32.991,-2016.2046147611,-2029.7437489451,-2041.598648973,-1873.724303748
gdb_44146,O=C1CN2C(C3CN3)C12,3.56894,1.10641,1.04396,2.4924,74.06,-0.2473,-0.0291,0.2182,1187.4173,0.136578,-417.938775,-417.931085,-417.930141,-417.971765,29.15,-1646.3690079221,-1656.6526254141,-1666.135541422,-1530.5703795891
gdb_130047,c1nc(nn1C2CC2)N,4.87234,1.05817,0.91502,2.2185,75.25,-0.2085,0.0184,0.2269,1264.8711,0.138873,-414.199533,-414.191666,-414.190721,-414.23244,29.804,-1649.121889905,-1659.293810795,-1668.776099294,-1532.910988159
gdb_91130,CC1CC2C3OCC3N12,2.8261,1.6381,1.42702,0.7921,77.75,-0.2068,0.0596,0.2664,1008.1171,0.172389,-403.066418,-403.058823,-403.057879,-403.098467,30.225,-1874.7276906391,-1887.7372072271,-1898.99911125,-1738.5902405981
gdb_35054,C#CC1C2CCCOC12,2.39691,1.47486,1.44341,1.4883,80.67,-0.2207,0.0432,0.2639,1050.3149,0.160413,-385.844131,-385.836096,-385.835152,-385.876527,31.777,-1884.1873888141,-1896.0328762071,-1906.701784225,-1755.2612722011
gdb_127884,CN=C1N=CON=C1N,2.71597,1.59982,1.01356,1.0141,75.29,-0.2322,-0.0415,0.1908,1110.7635,0.112995,-450.114151,-450.105844,-450.104899,-450.147287,30.232,-1459.210683618,-1467.328767551,-1475.62506404,-1356.258419533
gdb_125410,Cc1conc1N2CC2,2.84084,1.48604,1.03284,2.9373,75.32,-0.2352,0.0026,0.2379,1140.9135,0.136373,-417.975402,-417.967272,-417.966328,-418.008645,29.814,-1669.352780065,-1679.360293597,-1688.843209605,-1553.7129115091
gdb_7001,CC1OC(=O)C1(C)N,2.58195,2.05599,1.56774,4.3553,64.05,-0.256,0.012,0.268,898.1802,0.141074,-401.027193,-401.018591,-401.017647,-401.059914,31.39,-1617.6284682131,-1627.339169988,-1636.822713505,-1504.154760725
gdb_53257,CC#CC1OC1(C)C#N,4.38875,0.77192,0.74098,5.0691,81.47,-0.2671,-0.0098,0.2573,1558.3849,0.120828,-400.719398,-400.709444,-400.7085,-400.755851,33.929,-1657.6547572871,-1665.6297691681,-1674.519689171,-1551.022780426
gdb_4001,CC#CC(=NO)C#C,3.74173,1.12319,0.86856,0.8254,78.37,-0.2297,-0.051,0.1787,1266.4262,0.091713,-361.359729,-361.350685,-361.34974,-361.394687,30.82,-1336.149893628,-1342.029652958,-1349.140584946,-1251.077870989
gdb_128838,COCCc1c[nH]nn1,5.81598,0.68647,0.65525,3.8533,75.0,-0.2518,-0.0009,0.2509,1703.2327,0.148331,-435.255294,-435.246348,-435.245404,-435.290643,31.098,-1696.0407378351,-1706.4241292581,-1716.500041271,-1574.728815428
gdb_132049,Cc1c(c(=O)ocn1)F,2.41211,1.86279,1.05794,3.2602,64.57,-0.258,-0.0664,0.1916,1029.4828,0.088205,-497.906609,-497.899012,-497.898067,-497.939057,27.398,-1405.5624291721,-1412.3495665161,-1419.4598709951,-1316.048897831
gdb_661,C1COCOC1,4.99775,4.8056,2.7505,1.8428,49.04,-0.2601,0.0912,0.3513,497.6429,0.122388,-307.568767,-307.563615,-307.562671,-307.597128,19.492,-1286.604920533,-1295.814242617,-1303.520053137,-1195.64309842
gdb_93518,CC1NC(=O)COC1C,2.8069,1.33828,1.03877,3.7965,75.96,-0.2343,0.0312,0.2655,1200.0607,0.171463,-440.331393,-440.322428,-440.321484,-440.364868,34.098,-1904.326035151,-1916.4752369,-1927.737140923,-1768.827389272
gdb_27016,CC1=C(OC(=N)O1)C#C,2.88089,1.37715,0.93719,3.6741,77.01,-0.2175,-0.0289,0.1886,1177.0251,0.099182,-436.682335,-436.674104,-436.67316,-436.715165,30.371,-1498.0641583711,-1505.342635262,-1513.046563255,-1402.273654503
gdb_71935,CC12CC3CC(CC1)C23,2.47624,1.89036,1.40133,0.156,87.59,-0.2622,0.0813,0.3435,1044.2055,0.208667,-351.152677,-351.144998,-351.144053,-351.18437,32.285,-2213.793393663,-2229.4171127451,-2242.457377274,-2057.9402383511
gdb_109523,CCN1C(C#C)C1C#N,1.95843,1.47156,1.13395,2.9075,79.73,-0.2514,-0.0046,0.2468,1167.7077,0.133802,-380.817482,-380.808106,-380.807162,-380.851843,33.887,-1706.932411548,-1716.1586763751,-1725.641592383,-1592.250121726
gdb_67656,CC12C3CC4CC1N4C23,2.97391,1.86044,1.6055,1.6605,81.1,-0.2158,0.0843,0.3001,939.0709,0.173992,-365.96762,-365.9608,-365.959856,-365.998332,28.871,-1949.4069092201,-1962.9033727921,-1974.165276815,-1812.6865033181
gdb_79369,CC1C2C3CC2(C#N)N13,3.09099,1.47389,1.14562,4.4773,78.29,-0.253,0.0023,0.2553,1079.6207,0.136394,-380.788873,-380.781315,-380.780371,-380.820774,29.375,-1688.9800065671,-1699.3470827561,-1708.829998764,-1572.754044605
gdb_35080,C#CC1C=CC2CC1O2,3.41302,1.43373,1.259,1.9633,78.28,-0.2407,-0.0041,0.2366,1029.6957,0.136729,-384.633528,-384.626223,-384.625278,-384.665137,29.415,-1752.3747308011,-1762.9011942761,-1772.383482775,-1636.3257263771
gdb_3776,CN=c1[nH]nn[nH]1,8.10639,2.09056,1.67954,1.2641,53.72,-0.2152,-0.0187,0.1965,696.8808,0.090664,-352.83693,-352.830084,-352.829139,-352.867944,23.081,-1081.019794444,-1087.387755776,-1093.906319268,-1001.62359071
gdb_61359,CC(CC(=O)C#N)C=O,2.89584,0.89367,0.75067,3.5468,71.25,-0.2721,-0.0915,0.1807,1467.9718,0.120481,-437.918642,-437.908828,-437.907884,-437.954858,33.152,-1646.0063077201,-1654.0685433521,-1662.9584633551,-1538.969587554
gdb_14595,C(C=O)N=COC=O,12.05749,0.63791,0.63378,2.6514,62.23,-0.2623,-0.0415,0.2208,1629.2923,0.091881,-435.753486,-435.745022,-435.744077,-435.787922,27.311,-1309.884249415,-1316.1267089471,-1323.237640935,-1223.972619734
gdb_48320,O=CC1(C#N)C2CCN12,2.80071,1.5429,1.16337,3.6006,71.79,-0.2727,-0.0655,0.2072,1034.4335,0.111891,-416.769325,-416.76144,-416.760495,-416.801798,29.045,-1540.380227786,-1548.764375535,-1557.060672024,-1437.628139072
gdb_91679,OC1CC2CC1C2C#C,3.23816,1.26599,1.11973,1.9964,81.66,-0.2477,0.0551,0.3028,1142.9541,0.160065,-385.843039,-385.83505,-385.834106,-385.875173,32.23,-1883.502148986,-1895.3765017931,-1906.045409811,-1754.4116250151
gdb_129694,C(=O)c1c(c(n[nH]1)O)N,3.39856,1.25353,0.91665,2.9151,70.83,-0.2082,-0.0543,0.154,1167.0367,0.101636,-470.033931,-470.02549,-470.024546,-470.066796,30.784,-1421.142850133,-1428.288295116,-1435.992223109,-1324.758095242
gdb_116059,OCC1CCC=CCO1,2.9519,1.17684,0.88876,2.2626,80.62,-0.2479,0.0151,0.263,1326.6251,0.18372,-424.224802,-424.215953,-424.215009,-424.258679,33.715,-1986.0433946761,-1999.154567722,-2011.00946775,-1844.419633448
gdb_96631,C[NH+]=C(N)[C-](C#C)C#N,2.19371,1.34391,0.83926,6.871,86.64,-0.1925,-0.0036,0.1889,1320.2467,0.12264,-396.92568,-396.915402,-396.914458,-396.961058,36.292,-1626.223458986,-1633.994530442,-1642.884450445,-1518.556719784
gdb_99587,CNC(C#N)C(O)C=O,2.46017,1.16187,0.90639,3.2433,70.63,-0.2594,-0.0514,0.208,1289.3255,0.134016,-455.147806,-455.138011,-455.137067,-455.182929,34.118,-1640.861988938,-1649.824072476,-1659.306988484,-1526.14581363
gdb_46061,C1CC1N2CCC(=O)C2,3.66034,1.06228,0.92734,2.4032,79.18,-0.2131,-0.0169,0.1962,1303.0687,0.171213,-403.147211,-403.138784,-403.13784,-403.180983,32.195,-1925.4260252761,-1937.913454376,-1949.175358399,-1790.369773242
gdb_110500,CC12CC3C(C1CO)N23,2.68749,1.37748,1.15288,1.5081,77.57,-0.239,0.0631,0.3021,1146.8079,0.171158,-403.089184,-403.08066,-403.079716,-403.122327,32.813,-1889.0135605331,-1901.4401212601,-1912.702025283,-1753.5626053381
gdb_20671,CC1=CNN=NC1=N,3.38138,2.32033,1.38769,4.8602,69.63,-0.2206,-0.0508,0.1699,840.3487,0.108768,-374.884952,-374.87797,-374.877026,-374.916152,26.031,-1355.910152038,-1363.971132652,-1371.675688154,-1261.1261726061
gdb_113763,CCC1OC1C(O)C=O,3.7941,0.80755,0.74964,1.847,73.57,-0.2708,-0.0422,0.2287,1561.2231,0.156152,-460.150011,-460.140169,-460.139225,-460.185914,34.851,-1802.7781362081,-1813.4884598201,-1824.1573678381,-1675.5406463141
gdb_80738,CC1C2OC(OC12)C#N,4.41754,1.15904,1.14388,3.788,68.51,-0.2722,0.0081,0.2803,1100.7172,0.123978,-437.865781,-437.857764,-437.85682,-437.89875,29.316,-1612.8355544711,-1622.025423776,-1630.9153437791,-1503.761312582
gdb_49909,O=CC1CC(C1)N1CC1,5.44168,0.75777,0.72826,3.2514,81.7,-0.242,-0.0189,0.2231,1570.6183,0.170012,-403.111415,-403.102497,-403.101553,-403.146177,32.65,-1902.9637131121,-1915.1430352931,-1926.404939316,-1768.5286949881
gdb_97099,CN=C1NCC1(O)C=O,2.65182,1.21377,1.03504,4.226,73.65,-0.2331,-0.0441,0.189,1217.812,0.133482,-455.13312,-455.123534,-455.122589,-455.168015,33.646,-1631.646391764,-1640.739624683,-1650.221913182,-1516.787144404
gdb_10134,CCCC(C#C)C#C,2.76062,1.25471,0.90901,0.7064,79.7,-0.2602,0.0352,0.2954,1288.1294,0.150357,-310.603406,-310.593807,-310.592862,-310.637833,34.643,-1773.6541885,-1783.6296990731,-1793.705611086,-1655.385684743
gdb_44215,N=C1OC2C1C=CC2=O,3.51327,1.48735,1.19221,2.5334,69.39,-0.2538,-0.0736,0.1802,989.9163,0.102469,-436.706551,-436.699765,-436.698821,-436.738036,25.899,-1513.259916315,-1521.445143711,-1529.149071704,-1416.6254128421
gdb_72854,CC12CNC1C(O2)C#C,3.07246,1.32818,1.10395,2.6036,78.24,-0.2279,0.0257,0.2536,1141.2318,0.146194,-401.866889,-401.858332,-401.857388,-401.899968,32.827,-1749.8640672921,-1760.4928147341,-1770.568726747,-1627.743913293
gdb_70320,OC12CC1CC1CC1C2,2.95686,1.46579,1.20503,1.0849,80.86,-0.2446,0.0825,0.3271,1103.6145,0.18439,-387.071109,-387.063292,-387.062348,-387.102832,32.717,-2026.275506702,-2040.0348965451,-2051.889796573,-1883.55611476
gdb_2320,CC1CC1NC=O,4.4411,2.03622,1.65616,3.456,61.53,-0.246,0.0276,0.2736,787.5592,0.136567,-325.790442,-325.782829,-325.781885,-325.822514,27.078,-1509.588988665,-1519.031744097,-1527.922919118,-1405.0911699131
gdb_36572,C#CCOC(C#C)C#C,2.64375,0.94801,0.73012,1.3165,80.57,-0.2655,-0.0054,0.2601,1490.0412,0.106973,-383.352835,-383.342935,-383.34199,-383.388319,35.216,-1576.5799669781,-1583.70093911,-1591.997235599,-1476.333521701
gdb_115463,OCC1OCC(O1)C=O,3.52523,1.14404,1.08497,2.2495,64.69,-0.2536,-0.0352,0.2184,1151.4181,0.134764,-496.09517,-496.086509,-496.085565,-496.129347,30.784,-1632.0316822901,-1641.705361034,-1651.188277042,-1516.826049962
gdb_90784,CC1CC2C3N1CC23O,3.82132,1.3427,1.23462,2.2305,77.72,-0.2145,0.0761,0.2906,1081.9949,0.172126,-403.10805,-403.100232,-403.099288,-403.139779,31.911,-1900.852145327,-1913.7217274081,-1924.983631431,-1764.513892406
gdb_15891,CCN1C(C)CC1=O,2.35583,2.01275,1.2147,3.7565,73.58,-0.2385,0.0381,0.2766,1045.4831,0.164886,-365.09866,-365.089871,-365.088926,-365.132412,31.653,-1798.807886765,-1810.1789773541,-1820.847885372,-1672.866202956
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_62070,CC(OCC1CO1)C=O,4.01113,0.81923,0.74336,3.9893,72.93,-0.247,-0.0253,0.2217,1525.0375,0.155569,-460.133662,-460.123746,-460.122802,-460.170025,34.423,-1792.5189915671,-1803.182879513,-1813.851787531,-1665.5701558131
gdb_106170,CCC12C3CC1OCC23,2.63909,1.52509,1.35033,1.6468,81.18,-0.2323,0.0861,0.3183,1085.2036,0.18413,-387.069722,-387.061685,-387.06074,-387.102369,31.626,-2025.4051517191,-2039.0264895821,-2050.880762101,-1883.2655780931
gdb_125619,CC1=NNC(C[NH3+])=C1[O-],2.48091,1.04413,0.74167,1.2136,82.77,-0.2206,-0.0857,0.1349,1529.0224,0.143688,-435.27054,-435.259311,-435.258367,-435.307491,38.581,-1705.607740049,-1714.5585284251,-1724.634440438,-1585.30108706
gdb_88341,OC1CC1C(=N)NC=O,4.04336,0.92744,0.83166,5.0753,73.15,-0.237,-0.034,0.203,1366.1002,0.13618,-455.16108,-455.152547,-455.151603,-455.194866,31.753,-1649.1915434041,-1658.9455433,-1668.428459308,-1533.636388563
gdb_48799,O=CC12OC1CC21CN1,2.79577,1.48243,1.15062,2.381,70.76,-0.254,-0.0503,0.2037,1063.5974,0.122779,-437.812585,-437.804692,-437.803748,-437.845256,29.461,-1579.4545857071,-1588.722266128,-1597.612186131,-1470.193346136
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_8431,CC1(O)CC2NC2C1,3.62402,1.72869,1.71644,1.3644,70.33,-0.2367,0.0797,0.3164,874.5749,0.166645,-365.053298,-365.045811,-365.044867,-365.084329,30.392,-1770.342823507,-1782.530930814,-1793.200466341,-1642.693687709
gdb_76996,OC1C(C=O)C=CC1=O,2.62747,1.49106,1.14955,3.1409,67.71,-0.2589,-0.0661,0.1927,1049.9402,0.111703,-457.794662,-457.786566,-457.785621,-457.828138,29.303,-1580.4786803951,-1588.730423745,-1597.026720234,-1478.460149702
gdb_122595,CCCOC1COC1=N,3.7559,0.7827,0.68173,1.6763,77.72,-0.2536,0.0162,0.2698,1684.1607,0.169778,-440.274412,-440.264708,-440.263763,-440.310318,34.161,-1868.5699448221,-1880.25541742,-1891.516693934,-1734.596773322
gdb_98550,COC(=O)C12CC1CO2,3.57068,1.20778,0.99892,1.0993,70.75,-0.2434,0.0005,0.2439,1202.3783,0.134699,-458.946061,-458.937471,-458.936527,-458.98001,30.792,-1675.1402955721,-1684.859154964,-1694.342070972,-1560.047614864
gdb_17073,C1CC(C1)CN2CC2,5.96197,1.00622,0.96714,1.0237,79.8,-0.2296,0.0902,0.3198,1289.902,0.189635,-329.08282,-329.074675,-329.073731,-329.116013,30.579,-1925.2013770541,-1938.7543164361,-1950.609843973,-1785.7939776141
gdb_87605,CC1CC11C=CCC1=O,2.61642,1.48573,1.12021,2.61,83.14,-0.2337,-0.013,0.2207,1145.6228,0.159028,-385.920058,-385.911667,-385.910723,-385.952974,32.31,-1931.832264657,-1943.4543588461,-1954.123266864,-1803.2324527241
gdb_37062,C1CC23CC=CC2(C1)N3,3.16631,1.68858,1.40525,1.7563,82.25,-0.2241,0.0192,0.2434,993.5432,0.174655,-366.011076,-366.004108,-366.003164,-366.041909,29.587,-1976.6759403241,-1990.0795325641,-2001.341436587,-1840.031463011
gdb_127019,CCOc1nc(no1)N,6.71598,0.84449,0.75776,1.5468,68.79,-0.2297,0.019,0.2487,1473.3695,0.124551,-471.212514,-471.203881,-471.202936,-471.246421,31.019,-1532.862669966,-1541.664738709,-1550.554031203,-1423.760817681
gdb_112580,CCC1CC(C)(C1)C#C,2.99813,0.92795,0.83755,0.6877,92.46,-0.2522,0.0584,0.3106,1526.3764,0.203444,-351.124985,-351.114657,-351.113713,-351.160155,39.119,-2196.416414435,-2210.3778621761,-2223.418754214,-2042.745107916
gdb_52225,O=CCOC1CC1C=O,3.70381,0.7131,0.63134,3.2408,71.7,-0.253,-0.0385,0.2145,1690.7621,0.131824,-458.947199,-458.937611,-458.936666,-458.983609,32.497,-1675.8544008141,-1684.947006224,-1694.429294723,-1562.306019755
gdb_121805,CCCOC(C)(C)C#C,3.08679,0.77727,0.72757,1.3246,89.18,-0.249,0.0478,0.2968,1720.9609,0.20084,-388.255966,-388.24434,-388.243396,-388.29503,41.824,-2141.9323180011,-2155.0786315511,-2168.119523589,-1990.448507856
gdb_83279,CC1C2COC(C)OC12,2.70403,1.41339,1.28694,1.5369,78.4,-0.2445,0.0814,0.3259,1122.9463,0.182909,-424.222232,-424.213544,-424.2126,-424.255221,33.563,-1984.4306965461,-1997.6428985411,-2009.4977985691,-1842.249707326
gdb_80395,CN1C2CC(C)(O)C12C,2.16513,1.61802,1.38485,2.1604,82.76,-0.2218,0.0688,0.2907,1107.998,0.191688,-404.308651,-404.298819,-404.297875,-404.342185,38.154,-2026.388458322,-2039.771342765,-2052.219238798,-1877.811897374
gdb_112783,COC1CN(C)C1C#C,2.01915,1.44304,0.91367,1.8775,83.62,-0.2175,0.0372,0.2546,1330.2267,0.167906,-403.069658,-403.059696,-403.058752,-403.104597,36.029,-1876.760819799,-1888.285022584,-1899.546926607,-1742.4368707681
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_65261,CC1(CC1)C1CCOC1,3.23686,1.0357,1.00753,1.6902,85.0,-0.2382,0.0766,0.3148,1333.9993,0.206571,-388.285091,-388.275796,-388.274851,-388.320332,35.045,-2160.2085176261,-2174.8175546551,-2187.857819184,-2006.3257405741
gdb_3321,COC1CC2NC12,6.32762,1.94851,1.74871,2.1321,61.1,-0.2278,0.0798,0.3075,760.7166,0.137056,-325.711441,-325.704681,-325.703737,-325.74219,24.957,-1460.015150156,-1469.993170765,-1478.884345786,-1354.687136997
gdb_66581,OC12C3C1N1CC=C2C31,3.40721,1.91083,1.58372,1.3908,75.26,-0.1976,-0.0438,0.1538,852.7011,0.124192,-400.589718,-400.583137,-400.582193,-400.620059,27.783,-1576.279390167,-1586.3709899051,-1595.260909908,-1465.812078298
gdb_101889,CC(CO)CCOC=O,5.15958,0.52354,0.5028,3.9417,77.36,-0.2752,0.0098,0.285,2138.0039,0.179665,-461.38215,-461.371148,-461.370204,-461.420071,37.585,-1948.1048280451,-1959.864346705,-1971.719246733,-1808.7626895411
gdb_36261,N#CCN1C2C3CC2C13,5.40104,1.0058,0.97691,4.6378,77.23,-0.2387,0.0252,0.2639,1218.6379,0.136653,-380.776411,-380.769146,-380.768202,-380.808678,28.101,-1681.159989409,-1691.710925735,-1701.193841743,-1565.163695741
gdb_82205,CC1C2CN2C2CC12O,2.38611,1.8133,1.34125,2.5743,77.04,-0.2264,0.0703,0.2967,1027.6472,0.171404,-403.103764,-403.095621,-403.094676,-403.135787,32.978,-1898.1626417531,-1910.8282834091,-1922.089559923,-1762.008876478
gdb_112928,COC1CC(O)CC=C1,3.12713,1.04596,0.82612,2.2544,81.61,-0.2437,0.0179,0.2616,1421.1774,0.182472,-424.227088,-424.217799,-424.216855,-424.261263,34.905,-1987.47788025,-2000.3129493361,-2012.167849364,-1846.0411167041
gdb_100262,CC(CO)(CO)C(=O)N,2.05105,1.39741,1.13175,2.2486,70.64,-0.2406,0.0261,0.2666,1181.7157,0.169745,-477.451439,-477.441122,-477.440178,-477.486527,38.351,-1842.9801278021,-1854.280309874,-1865.542213897,-1708.2376302681
gdb_73767,CC1=C(N)C2CC2C1=O,2.10998,1.95373,1.1062,5.5359,81.67,-0.2068,-0.0167,0.1901,1098.185,0.148245,-401.987928,-401.979356,-401.978412,-402.020911,32.74,-1825.817129143,-1836.4364639501,-1846.512375963,-1703.63673428
gdb_71475,OC12CN3C1C3(C2)C#C,4.41023,1.21818,1.10341,2.4527,76.74,-0.2382,0.0319,0.2701,1091.8015,0.123195,-400.642621,-400.635003,-400.634059,-400.674259,30.629,-1609.476498794,-1618.917371699,-1627.807291702,-1499.823066098
gdb_57344,CC(C)(O)C(C=O)C#C,1.78636,1.54854,1.03851,3.9239,78.15,-0.2449,-0.0251,0.2199,1226.827,0.153592,-423.001826,-422.991078,-422.990134,-423.037406,39.029,-1846.4665678061,-1856.6089957731,-1867.277903791,-1719.282416177
gdb_7392,CCCC(O)C(C)C,3.87361,0.93062,0.8732,1.3839,81.91,-0.2595,0.0685,0.328,1486.7572,0.220961,-351.420789,-351.40996,-351.409015,-351.456465,39.25,-2148.8656649421,-2163.4000284001,-2177.033916443,-1991.012010938
gdb_114825,CCC1CC2CC1CO2,3.11856,1.2107,1.15187,1.6225,84.17,-0.2345,0.081,0.3155,1221.8383,0.208883,-388.310038,-388.301907,-388.300963,-388.342657,32.753,-2175.8629846491,-2191.2024421541,-2204.243334192,-2020.334878999
gdb_24979,N=C1OC2=C(NCC2)O1,4.68916,1.31184,1.04432,4.6358,69.11,-0.1916,0.0335,0.225,1086.0898,0.115363,-453.942016,-453.935062,-453.934118,-453.973497,26.765,-1512.069531742,-1521.0372628611,-1529.334186859,-1408.438930428
gdb_16039,CN1C2CCC12C#C,3.47701,1.76702,1.44946,1.4771,76.67,-0.2393,0.0319,0.2712,922.2676,0.141193,-326.644238,-326.636492,-326.635548,-326.675851,29.889,-1650.672464644,-1660.921569141,-1670.405112658,-1537.015524528
gdb_49027,O=CC12OCC1C1OC21,2.80161,1.73539,1.35064,2.4362,64.83,-0.2508,-0.0483,0.2025,939.2594,0.111251,-457.687894,-457.6807,-457.679755,-457.719763,27.198,-1513.480799483,-1522.298555951,-1530.59485244,-1410.453861827
gdb_127551,CN1N=CC(=N)OC1=O,3.30212,1.51155,1.04369,1.9948,70.36,-0.2567,-0.071,0.1857,1068.0341,0.101343,-470.037714,-470.02977,-470.028825,-470.071203,28.078,-1423.51671668,-1430.974033636,-1438.67733412,-1327.523527405
gdb_52160,O=CCCN1C2CCC12,4.13409,0.77964,0.74964,2.7875,80.58,-0.2433,-0.0214,0.2219,1559.9721,0.170124,-403.105069,-403.096223,-403.095279,-403.140048,32.35,-1898.981540998,-1911.206043827,-1922.46794785,-1764.682692327
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_105531,CCC1(COC1)C2CC2,2.42034,1.31946,1.04421,1.954,84.52,-0.2422,0.0773,0.3195,1275.217,0.205435,-388.254744,-388.245165,-388.244221,-388.289912,35.842,-2141.1655020031,-2155.596326476,-2168.637218514,-1987.2369167941
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_7185,COCC(C)CC=O,6.2948,0.78807,0.73704,3.0668,73.43,-0.2505,-0.021,0.2294,1535.5593,0.173481,-386.143252,-386.13311,-386.132166,-386.179303,34.316,-1838.7180866741,-1850.1287103301,-1861.391241862,-1707.5856484171
gdb_23144,CC#CC(=NO)C1CC1,2.08746,1.12604,0.77989,1.1775,88.48,-0.2207,-0.018,0.2027,1483.8922,0.145299,-401.874003,-401.863966,-401.863022,-401.911332,35.187,-1754.328166318,-1764.0282004401,-1774.104112453,-1634.8749255691
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_19366,COC12CC1C1NC21,4.33721,1.71118,1.53506,1.2058,67.85,-0.2086,0.0782,0.2869,880.6286,0.141594,-363.754553,-363.747293,-363.746349,-363.785969,28.147,-1583.220267216,-1593.773713578,-1603.257257095,-1469.183684155
gdb_922,c1cncc(=O)[nH]1,5.82073,2.86312,1.91913,3.9263,55.68,-0.2327,-0.0614,0.1713,603.4675,0.08157,-339.489875,-339.484713,-339.483769,-339.51876,19.446,-1173.061559546,-1179.598948308,-1185.525143304,-1099.683167122
gdb_115149,CCC1CCC(=O)C1C,2.943,1.08494,0.87974,2.8213,85.2,-0.2316,-0.0129,0.2187,1405.175,0.205494,-388.33793,-388.328163,-388.327219,-388.372717,36.715,-2193.365465677,-2207.6783184581,-2220.719210496,-2039.1977995391
gdb_107730,COC12CC3(C)CC1C23,3.80129,1.19397,1.10897,0.888,82.96,-0.2332,0.092,0.3252,1205.9472,0.181649,-387.033893,-387.025228,-387.024284,-387.066836,33.868,-2002.922131758,-2016.1493939691,-2028.004293997,-1860.968300796
gdb_69494,CC12CC3NC3(C)C1N2,3.03711,1.4674,1.22656,0.9082,81.35,-0.2383,0.082,0.3203,1110.8809,0.184006,-383.24711,-383.238742,-383.237798,-383.27937,33.536,-1975.8426083721,-1989.2556132471,-2001.110513275,-1833.099998597
gdb_108954,CNC1=NC2C(N)C2O1,3.38311,1.23383,1.17994,2.3967,72.51,-0.215,0.0518,0.2668,1133.9081,0.149151,-435.254253,-435.245457,-435.244513,-435.287986,32.25,-1695.387500966,-1705.865018739,-1715.940930752,-1573.061524015
gdb_42683,O=C1C2C3CC2CC1C3,2.93599,1.6927,1.69039,2.8998,77.41,-0.2286,-0.0111,0.2175,919.9681,0.163501,-385.917647,-385.911225,-385.910281,-385.948171,27.32,-1930.319340458,-1943.1769998681,-1953.845907886,-1800.2185269971
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_81831,CN1C2CC2(O)C1C#C,2.23198,1.66478,1.18231,0.6721,78.12,-0.2077,0.0295,0.2373,1091.3511,0.145222,-401.854444,-401.845515,-401.844571,-401.887531,34.366,-1742.054717787,-1752.450031881,-1762.525943894,-1619.93958386
gdb_103793,CC(=O)C1CC1(C)CO,3.33894,0.92454,0.86864,3.7596,80.87,-0.2407,-0.0114,0.2293,1433.9563,0.179488,-424.237415,-424.226898,-424.225954,-424.273021,38.034,-1993.9581656931,-2006.022653727,-2017.877553755,-1853.4193675261
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_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_28488,Cc1cc(ncc1N)C,3.05193,1.32416,0.9351,2.9223,88.44,-0.203,-0.0073,0.1957,1265.7877,0.160168,-382.147033,-382.137972,-382.137028,-382.180988,33.973,-1913.386010093,-1924.587045743,-1935.255953761,-1785.077989845
gdb_36930,C(C1CC1)C1CCOC1,4.27222,0.83089,0.73533,1.7297,85.51,-0.2372,0.0857,0.3229,1596.0617,0.20708,-388.283469,-388.274238,-388.273293,-388.318882,34.073,-2159.1906980281,-2173.8398956331,-2186.880160162,-2005.415852524
gdb_106936,COC12CC1C(=O)NC2,4.02759,1.14498,1.02046,4.4607,72.58,-0.2384,0.0274,0.2659,1189.2128,0.148076,-439.103193,-439.094752,-439.093808,-439.136382,31.552,-1761.471101265,-1772.1720122421,-1782.247924255,-1639.1639495841
gdb_97088,CN=C1NC(CO1)C=O,3.13446,1.15875,0.99714,4.0354,72.68,-0.2263,-0.0448,0.1815,1230.1318,0.135529,-455.163407,-455.154449,-455.153505,-455.198272,31.065,-1650.651756847,-1660.139065418,-1669.621981426,-1535.773684217
gdb_98039,CNC(=O)C#CCC#C,5.65878,0.58221,0.53138,4.0345,83.44,-0.2538,-0.0187,0.235,2006.2953,0.121241,-400.710578,-400.700084,-400.69914,-400.749977,35.064,-1652.120127907,-1659.756284928,-1668.646204931,-1547.33679256
gdb_111030,COC1C2CC1(O2)C#C,2.12532,1.65255,1.10131,1.9242,76.45,-0.2393,0.0108,0.2501,1127.1253,0.133424,-421.707007,-421.698443,-421.697499,-421.74038,32.075,-1661.807611849,-1671.5434139841,-1681.026329992,-1546.609509629
gdb_107691,CC12CC3(CO)C1CC23,3.33069,1.26712,1.09811,1.1938,83.84,-0.2613,0.0743,0.3356,1191.4641,0.181811,-387.017469,-387.008742,-387.007798,-387.050572,33.971,-1992.6159239421,-2005.8042805951,-2017.659180623,-1850.76249442
gdb_102027,CCN(C=N)C(=O)NC,2.14239,1.35112,0.89383,2.9541,80.36,-0.2392,0.0007,0.2399,1352.494,0.170797,-436.518306,-436.507998,-436.507054,-436.554462,36.076,-1860.740515029,-1872.046344682,-1883.308248705,-1726.564030613
gdb_72452,OC12CCC(C1)C1OC21,2.32422,2.15444,1.51086,2.9475,72.49,-0.2533,0.0694,0.3227,930.1724,0.161686,-423.019469,-423.01249,-423.011546,-423.050268,29.637,-1857.5377090931,-1870.0452184811,-1880.714126499,-1727.353436935
gdb_88305,CC1NC1C(=O)CC#N,2.5232,1.11354,0.96962,1.9438,74.49,-0.2615,-0.0443,0.2172,1278.0208,0.13459,-418.011042,-418.001759,-418.000815,-418.04637,32.782,-1691.717200825,-1701.00119648,-1710.484112488,-1577.385688534
gdb_119766,C1C(=CC(=O)N1)CCO,5.05038,0.73832,0.68109,4.611,76.22,-0.2397,-0.0235,0.2162,1607.7622,0.147657,-439.12986,-439.120507,-439.119563,-439.165565,32.814,-1778.2048837681,-1788.333506537,-1798.4094185501,-1657.4765447311
gdb_69473,CC12CC1C(C2)OC=N,4.28036,0.8619,0.81111,3.199,83.18,-0.249,0.0257,0.2747,1484.437,0.169941,-403.120798,-403.111684,-403.11074,-403.155861,33.641,-1908.851630059,-1920.9079604761,-1932.169864499,-1774.6054921441
gdb_104488,OCC1(C=O)C2CN1C2,2.05565,1.93287,1.21574,2.6191,72.32,-0.2492,-0.0374,0.2118,1045.8353,0.147564,-438.990141,-438.981987,-438.981042,-439.023094,30.949,-1690.5299537971,-1701.410959857,-1711.486244361,-1568.0747099921
gdb_94942,CC1OCC2C1C2(C)C,2.78594,1.28914,1.17598,1.4237,85.63,-0.2398,0.0842,0.324,1219.0971,0.205418,-388.29789,-388.288518,-388.287574,-388.331257,36.472,-2168.240005317,-2182.800724153,-2195.841616191,-2013.181276399
gdb_41327,C1CC23OCC(C=C2)C13,2.97303,1.9149,1.74947,1.3509,78.95,-0.2366,0.0089,0.2455,885.5612,0.162365,-385.845232,-385.838878,-385.837934,-385.875354,27.968,-1884.8782762231,-1897.778606245,-1908.447514263,-1754.525204144
gdb_98871,COC(=N)N1CCN=C1,4.1352,1.07048,0.86412,1.0923,77.23,-0.2244,0.0064,0.2308,1323.8548,0.149154,-435.287078,-435.278176,-435.277232,-435.32164,31.212,-1715.985483891,-1726.39648571,-1736.4723977231,-1594.1797119011
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_57908,CC(C)C(=O)C1CCC1,3.2012,0.90685,0.89506,2.4968,86.67,-0.2347,-0.0098,0.2249,1497.0219,0.204478,-388.309615,-388.299326,-388.298382,-388.346072,37.262,-2175.5975483421,-2189.5828414251,-2202.623733463,-2022.477822234
gdb_79295,OC1C2C3C(O)C1CN23,2.51788,1.95628,1.60715,2.6851,68.89,-0.2353,0.0529,0.2882,901.6445,0.151185,-439.069232,-439.062471,-439.061527,-439.099894,28.585,-1740.1602681161,-1751.9153942131,-1761.991306226,-1616.267401192
gdb_65130,OC1(CC1)C1C2CC1C2,3.31499,1.27047,1.1761,1.2447,82.35,-0.2351,0.0743,0.3094,1153.419,0.182522,-387.012119,-387.003716,-387.002772,-387.045446,33.095,-1989.258750792,-2002.6504203611,-2014.505320389,-1847.545883286
gdb_84105,CC1=CC(O)C2(C)OC12,2.61227,1.47733,1.13725,2.3513,76.76,-0.2405,-0.0027,0.2378,1146.3812,0.157915,-423.024155,-423.015283,-423.014339,-423.057219,33.939,-1860.4782162671,-1871.797851118,-1882.4667591361,-1731.715251994
gdb_3999,C#CC(=NO)CC#N,3.70937,1.36491,1.00389,4.0964,65.92,-0.2614,-0.054,0.2074,1060.7387,0.081305,-377.45374,-377.445525,-377.44458,-377.486899,28.613,-1246.538470883,-1252.049254921,-1258.567190904,-1166.71493352
gdb_93699,CC1OCC(C)(O)CO1,3.28741,1.20706,1.10587,1.9182,74.72,-0.2444,0.0814,0.3258,1209.434,0.181484,-461.379872,-461.370608,-461.369664,-461.413141,35.886,-1946.6753625431,-1959.5254918451,-1971.3803918731,-1804.4140521711
gdb_75749,OC1C(=O)C=CC11CO1,2.97918,1.55733,1.12286,2.3967,68.99,-0.2575,-0.0676,0.1899,1030.51,0.112012,-457.765174,-457.757552,-457.756607,-457.797393,28.964,-1561.9746950031,-1570.523877619,-1578.820174108,-1459.167385497
gdb_75199,CC1=CCC2(C)NC12C,2.49657,1.59317,1.15819,1.6286,88.15,-0.2178,0.0282,0.246,1168.3549,0.193423,-367.217596,-367.208247,-367.207303,-367.250752,36.544,-2105.9264790901,-2119.6130778891,-2132.060973922,-1957.3687434121
gdb_109464,OCC1C(=O)OC11CC1,2.63253,1.36095,0.99653,3.6561,68.7,-0.2756,0.0001,0.2757,1180.4722,0.135087,-458.965179,-458.956737,-458.955793,-458.998584,31.31,-1687.137012634,-1696.948743358,-1706.4316593661,-1571.70296703
gdb_70260,CC12CC1CC(O2)C#N,2.85883,1.43818,1.18102,3.8337,75.3,-0.2598,0.0178,0.2776,1089.2191,0.147778,-401.955111,-401.946862,-401.945918,-401.988083,31.378,-1805.2241662901,-1816.0461865041,-1826.122098517,-1683.0368688281
gdb_37346,C1C2C1C1OC2CC=C1,2.58558,1.96252,1.87374,1.4007,77.28,-0.2327,0.0198,0.2525,880.952,0.163126,-385.881391,-385.875024,-385.87408,-385.911628,27.758,-1907.5683741541,-1920.4605465591,-1931.129454577,-1777.2874656101
gdb_129601,C(=O)c1c(noc1N)N,2.45324,1.67557,0.99678,3.3706,68.85,-0.2231,-0.0359,0.1872,1090.8075,0.101315,-470.024946,-470.016757,-470.015813,-470.057314,30.83,-1415.504681768,-1422.808259019,-1430.512187012,-1318.808054904
gdb_84726,OC1C=CC=CC2CC12,2.47241,1.68934,1.17209,0.9481,83.24,-0.2102,-0.0244,0.1859,1080.2462,0.160943,-385.881165,-385.873258,-385.872314,-385.913537,31.563,-1907.4265571201,-1919.3523656651,-1930.021273683,-1778.4853802911
gdb_18497,N=COC1CN2CC12,6.33407,1.15746,1.09728,2.3545,67.52,-0.25,0.02,0.27,1083.5133,0.130966,-379.862702,-379.855317,-379.854373,-379.89566,26.632,-1502.480566713,-1512.066394197,-1520.956941709,-1395.788976497
gdb_52024,N=COCC(C=O)C#C,3.2973,0.80512,0.6676,3.8194,74.62,-0.2586,-0.0341,0.2245,1600.9494,0.120187,-437.843866,-437.833715,-437.832771,-437.88211,33.641,-1599.083694736,-1606.9344598351,-1615.824379838,-1493.319562822
gdb_22803,C1CC(=NO)C(=O)NC1,2.79893,1.42719,0.9958,3.7443,74.49,-0.2332,-0.0342,0.199,1159.5505,0.137763,-455.142377,-455.134218,-455.133274,-455.175484,30.806,-1637.4552425771,-1647.443930839,-1656.926846847,-1521.474009125
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_92918,CC1CC=CC(C1)C#C,2.37344,1.33305,1.01381,0.7112,89.82,-0.2431,0.02,0.2631,1267.2015,0.182741,-349.944782,-349.935799,-349.934855,-349.978205,35.071,-2083.680030022,-2096.7083718801,-2108.563271908,-1942.2834270521
gdb_10109,NCC(OC=N)C#N,2.20777,1.70301,1.00534,3.1017,64.62,-0.2617,-0.0023,0.2594,1117.4944,0.118277,-395.972878,-395.964016,-395.963072,-396.00741,29.988,-1423.012826953,-1430.782643391,-1439.080194898,-1323.68630987
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_35167,C#CC1CC11C2CC1O2,3.55786,1.24432,1.09009,1.26,79.67,-0.2327,0.0431,0.2757,1127.4121,0.134396,-384.557956,-384.550178,-384.549234,-384.590238,30.692,-1704.9526206531,-1715.1822723711,-1724.665188379,-1589.3259297861
gdb_4580,Cc1cnc(cn1)O,5.84594,1.56079,1.24134,1.2359,67.81,-0.2381,-0.0442,0.1939,928.1787,0.108769,-378.787945,-378.781086,-378.780142,-378.819185,25.468,-1455.912496314,-1464.0512880441,-1471.755843546,-1361.513807408
gdb_45816,O=C1CC=CC2CCC12,2.48944,1.71513,1.20882,2.8858,80.65,-0.2306,-0.0143,0.2163,1063.9946,0.161338,-385.914076,-385.906479,-385.905535,-385.946446,29.823,-1928.0785058191,-1940.198842154,-1950.867750172,-1799.136073972
gdb_89153,CC1CC2(O)C(O)CC12,2.32036,1.42901,1.19129,1.2314,78.18,-0.2431,0.074,0.3171,1163.0297,0.181126,-424.19971,-424.190389,-424.189445,-424.233286,36.131,-1970.2979388481,-1983.112927646,-1994.967827674,-1828.4852974111
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_130573,c1c(non1)C(=O)C#N,3.84145,1.22714,0.93004,2.7766,60.04,-0.3298,-0.1329,0.1969,1100.1624,0.053793,-467.568095,-467.561024,-467.56008,-467.600608,24.086,-1129.511807437,-1133.962728774,-1139.2946727471,-1059.648092922
gdb_27436,NC1=CC(=O)C=NC=N1,2.57221,1.67165,1.05458,4.0619,77.71,-0.2314,-0.0853,0.1462,1060.8414,0.102425,-432.897411,-432.889866,-432.888922,-432.929467,28.497,-1472.151174216,-1479.859494772,-1487.563422765,-1375.514788216
gdb_10222,CCC(CO)COC,3.01304,1.14721,0.88504,3.0105,75.67,-0.2454,0.0781,0.3235,1374.1126,0.198651,-387.33207,-387.321817,-387.320873,-387.367579,36.132,-1956.860461122,-1969.9785367671,-1982.427060309,-1812.016951215
gdb_107145,CCC12CC1C1(CO1)C2,4.11032,1.00174,0.93705,2.1602,83.57,-0.2544,0.0835,0.3378,1347.4786,0.181684,-387.046951,-387.038178,-387.037234,-387.080468,33.924,-2011.11614428,-2024.2756355191,-2036.130535547,-1869.5225034841
gdb_75495,CC1=CCCC2NC12C,2.14594,1.76434,1.1955,1.5159,88.1,-0.2266,0.0261,0.2527,1150.1177,0.195375,-367.21468,-367.205844,-367.2049,-367.247558,34.926,-2104.096662846,-2118.1051737621,-2130.553069795,-1955.3644796661
gdb_29033,CC1=CN=CN=CC1=N,2.66387,1.7058,1.10415,1.0451,85.19,-0.2379,-0.0795,0.1584,1068.2085,0.125663,-396.941192,-396.933353,-396.932409,-396.973651,29.241,-1635.957378594,-1645.2589445011,-1654.148864504,-1526.458940621
gdb_2952,OCC1CCOC1,5.3206,1.8679,1.5951,1.7937,59.79,-0.2474,0.076,0.3234,805.2617,0.149763,-346.852204,-346.844984,-346.844039,-346.883995,25.963,-1560.273518104,-1570.8514373171,-1580.334980834,-1448.9659716841
gdb_51123,O=CCC12OC1C1OC21,3.94697,1.08136,0.98051,3.5333,64.94,-0.251,-0.0358,0.2153,1179.5607,0.109297,-457.665861,-457.658048,-457.657104,-457.699416,28.608,-1499.6548936861,-1508.084222083,-1516.381146081,-1397.685936204
gdb_72639,OC12CCC1(O)C2C=O,2.4154,1.33606,1.18608,2.8987,71.29,-0.242,-0.0194,0.2226,1118.5344,0.133438,-458.931441,-458.922579,-458.921635,-458.964786,33.18,-1665.9661139921,-1675.5142909361,-1684.997206944,-1550.4944178481
gdb_28921,c1cc(c(c(c1)N)O)N,2.30254,1.83659,1.027,1.1791,80.94,-0.1873,0.0249,0.2123,1113.866,0.137714,-418.074662,-418.066048,-418.065104,-418.108075,33.466,-1731.639323405,-1741.3431225811,-1750.826038589,-1616.106131379
gdb_32626,CCn1ccc(c1C)O,2.85377,1.26383,0.95689,1.558,83.32,-0.1751,0.0487,0.2237,1276.0031,0.169976,-403.188371,-403.178413,-403.177469,-403.223473,36.061,-1951.2542957161,-1962.781008537,-1974.04291256,-1817.032630652
gdb_63696,CC1(C)CC2(O)CCC12,2.40788,1.54957,1.1859,1.2125,85.31,-0.2427,0.0793,0.322,1165.7693,0.204434,-388.274344,-388.264904,-388.26396,-388.307703,37.533,-2153.464678403,-2167.9827266271,-2181.023618665,-1998.4009294131
gdb_103972,CN1C2CC(C)(CO)C12,2.31195,1.5008,1.14763,1.1624,81.85,-0.2313,0.0565,0.2877,1174.1571,0.193095,-404.290923,-404.281398,-404.280453,-404.324749,36.672,-2015.2639787701,-2028.8395084761,-2041.286777,-1866.87065045
gdb_113370,CCC1(CC)CC1OC,2.23702,1.1352,0.91752,1.0542,89.7,-0.2311,0.0752,0.3064,1453.4573,0.226632,-389.474718,-389.463629,-389.462685,-389.510652,40.797,-2278.8585468551,-2294.1189382261,-2308.345822274,-2112.0396717681
gdb_50155,O=CN1CC2(CO2)C=C1,5.25603,0.99075,0.88985,3.2081,76.14,-0.2229,-0.0181,0.2047,1260.1177,0.124434,-437.895503,-437.887708,-437.886763,-437.928332,28.93,-1631.4863769691,-1640.815553272,-1649.704845766,-1522.32428382
gdb_29376,Cc1coc(n1)CC#C,4.9052,0.91027,0.84931,1.1319,77.08,-0.2346,0.0046,0.2392,1378.4164,0.123183,-400.755857,-400.747168,-400.746224,-400.790127,31.307,-1680.5331079181,-1689.301918684,-1698.191838687,-1572.53127891
gdb_44728,O=C1CN2CC(C#N)C12,2.46755,1.66591,1.17344,4.2884,69.3,-0.2584,-0.0515,0.207,1024.9426,0.112868,-416.782675,-416.775118,-416.774174,-416.815547,27.834,-1548.757472936,-1557.347443637,-1565.644367635,-1446.255760313
gdb_57129,CC(C#CC#C)C1CC1,3.43827,0.74069,0.63058,1.2608,98.65,-0.2387,-0.0082,0.2305,1762.6898,0.156955,-348.692445,-348.682611,-348.681667,-348.72762,36.262,-1925.6789114031,-1936.3961376141,-1947.065045632,-1798.7526659731
gdb_12382,CC1COCCC1=O,2.96492,2.05402,1.32153,1.5274,67.85,-0.2417,-0.0171,0.2245,939.2642,0.154568,-384.971617,-384.963886,-384.962942,-385.003657,28.985,-1731.358199373,-1742.50464174,-1752.581181262,-1611.079784289
gdb_8964,C(C#N)NC(=N)C#N,5.49301,0.99379,0.84895,1.9688,63.08,-0.2801,-0.062,0.2181,1216.4427,0.083818,-373.71996,-373.711759,-373.710815,-373.753952,27.332,-1252.718807024,-1258.237748679,-1264.756312171,-1173.057794492
gdb_88010,CC1OC11CCC11CO1,2.91472,1.31472,1.09976,3.267,76.27,-0.2549,0.0493,0.3042,1176.1154,0.157043,-422.974937,-422.966177,-422.965233,-423.009164,32.736,-1829.5934783051,-1840.9833941641,-1851.652302182,-1701.560306999
gdb_125957,CC1CCC2=NNN=C12,2.91372,1.63015,1.09963,0.8993,77.27,-0.2454,-0.0032,0.2422,1091.0515,0.151458,-398.148785,-398.14129,-398.140346,-398.180737,28.985,-1765.881234517,-1777.1757690081,-1787.251681021,-1642.6936877091
gdb_92168,CC1OC2CC3C2C13O,2.22418,2.0699,1.47188,1.7768,73.73,-0.2371,0.0628,0.2999,967.3026,0.159634,-422.993375,-422.985608,-422.984664,-423.02506,31.434,-1841.1634892471,-1853.1765215431,-1863.845429561,-1711.535190063
gdb_54544,CC(=O)C12CC3C1N3C2,3.4143,1.32666,1.26575,2.5006,75.43,-0.2388,-0.019,0.2199,1064.8064,0.147053,-401.897754,-401.889648,-401.888704,-401.931486,30.269,-1769.2321325771,-1780.1438865781,-1790.219798591,-1647.521741955
gdb_114752,COC1OC2CC2C1C,2.27077,1.66052,1.22886,0.5195,77.87,-0.2379,0.0844,0.3224,1121.6682,0.182657,-424.215228,-424.206428,-424.205484,-424.248466,33.706,-1980.0356235101,-1993.177544497,-2005.032444525,-1838.010884031
gdb_12706,CC1OCC(O)C1O,2.65526,2.22489,1.54753,1.4123,63.08,-0.2474,0.0647,0.3121,877.7793,0.154374,-422.078917,-422.071079,-422.070135,-422.111087,30.101,-1662.0140623101,-1673.0927337051,-1683.169273227,-1541.5611997241
gdb_13025,CC1OCC2CC12O,2.57518,2.48241,1.6219,1.2884,67.18,-0.2504,0.0702,0.3207,855.7224,0.153766,-384.932626,-384.92498,-384.924036,-384.963979,29.852,-1706.8909959541,-1718.090776586,-1728.167316108,-1586.181482187
gdb_68524,CC12CC(C=C1)C(=O)O2,2.85065,1.75236,1.43059,4.3391,71.86,-0.2463,-0.0218,0.2245,952.8862,0.13716,-421.871935,-421.864835,-421.863891,-421.903065,28.879,-1765.3014162011,-1775.9558915121,-1785.4388075201,-1648.6958112941
gdb_130276,c1c(noc1NC=N)N,5.78995,0.95441,0.82038,5.2939,75.01,-0.2116,-0.0041,0.2075,1328.7349,0.11398,-450.115653,-450.107344,-450.1064,-450.149415,30.459,-1460.153202136,-1468.270031051,-1476.566955049,-1357.593758685
gdb_27399,OC1=CC(=N)N=C(O)N1,2.03377,1.87817,0.97644,4.3624,69.01,-0.2037,0.0087,0.2124,1108.4711,0.103043,-470.060082,-470.052466,-470.051522,-470.092103,29.371,-1437.5528379921,-1445.2159779,-1452.919905893,-1340.638465505
gdb_105791,C1COC(O1)(CO)C=O,2.41009,1.51167,1.28187,2.4643,64.04,-0.2417,-0.0353,0.2065,1052.5568,0.134408,-496.094728,-496.085712,-496.084768,-496.12931,31.575,-1631.7543233121,-1641.205236361,-1650.688152369,-1516.802832129
gdb_107573,OCC12CC=CCC1O2,3.35602,1.28371,1.05365,1.8505,75.93,-0.2445,0.0251,0.2696,1166.4523,0.159973,-423.023042,-423.0148,-423.013856,-423.056063,31.749,-1859.77979875,-1871.4947642711,-1882.163672289,-1730.9898515901
gdb_14797,CCOCCCOC,12.11851,0.54092,0.52808,1.8896,77.7,-0.2485,0.0872,0.3356,2144.1434,0.19757,-387.325059,-387.314396,-387.313452,-387.361906,35.699,-1952.4609955231,-1965.321792478,-1977.77031602,-1808.457092658
gdb_82594,CC1C2OC3C(O)C1C23,2.25901,2.0425,1.59338,2.1611,73.43,-0.2411,0.0607,0.3019,940.1357,0.160324,-422.976354,-422.96878,-422.967836,-423.008305,30.174,-1830.4826585581,-1842.616800091,-1853.285708109,-1701.021276768
gdb_111946,CCC1C=CC(=O)C1O,2.74034,1.27913,0.99077,3.0523,78.06,-0.2485,-0.055,0.1935,1234.9023,0.15911,-423.062253,-423.05339,-423.052446,-423.096091,33.145,-1884.3850541491,-1895.7103365811,-1906.379244599,-1756.1077818421
gdb_120873,CCCC1CC2(O)CC12,4.62924,0.75025,0.71064,1.1003,86.27,-0.2452,0.0826,0.3277,1689.8586,0.204747,-388.26488,-388.255099,-388.254155,-388.299682,37.17,-2147.5259332271,-2161.8300008821,-2174.87089292,-1993.3676797241
gdb_94625,OC1COC1CN1CC1,3.44524,1.00609,0.85872,2.5887,75.86,-0.2263,0.0582,0.2845,1381.2528,0.170039,-440.219313,-440.210085,-440.209141,-440.25438,33.394,-1833.9948264311,-1845.978993313,-1857.240897336,-1699.49517488
gdb_128735,COc1c(non1)CN,2.06348,1.67628,0.96998,4.3388,67.26,-0.2503,-0.0309,0.2194,1184.7681,0.124264,-471.145526,-471.136738,-471.135794,-471.179643,30.832,-1490.827097074,-1499.531901922,-1508.421821925,-1381.857021679
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_122181,OCCCC1(O)CC1O,3.14309,0.7254,0.65895,1.6795,75.78,-0.2449,0.0746,0.3195,1739.4746,0.179558,-461.331621,-461.320942,-461.319997,-461.367788,38.836,-1916.3974257841,-1928.3596298511,-1940.2139023701,-1775.9546364941
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_43309,O=C1C=CC2C3CN3C12,2.91467,1.85953,1.44182,4.3231,73.66,-0.2374,-0.0576,0.1798,909.0047,0.126416,-400.721544,-400.714972,-400.714028,-400.752453,26.448,-1659.0013916011,-1669.09863892,-1677.988558923,-1548.890504844
gdb_56652,CC1NC1(C)C(O)C#C,3.02867,1.12884,0.95133,2.1413,81.52,-0.237,0.0245,0.2615,1304.4305,0.167587,-403.08925,-403.07871,-403.077765,-403.124582,38.563,-1889.054976127,-1900.2164787101,-1911.477755224,-1754.977638133
gdb_53656,CC#CCCC(O)C=O,5.14736,0.5281,0.5012,2.2653,83.11,-0.2453,-0.0401,0.2051,2166.7671,0.155579,-423.014934,-423.004134,-423.00319,-423.053154,36.59,-1854.6919557781,-1864.8017532771,-1875.4706612951,-1729.1644279091
gdb_108414,OCC12CCC1N2C=O,2.57135,1.3383,1.06147,2.3745,73.04,-0.2559,-0.0064,0.2496,1166.9829,0.146953,-439.055691,-439.046941,-439.045997,-439.08962,31.927,-1731.6631687471,-1742.1701794431,-1752.246091456,-1609.8203737261
gdb_57268,CC(O)(C#N)C1(C)CN1,2.11494,1.6286,1.23398,2.6214,75.04,-0.2596,0.01,0.2696,1099.2211,0.157155,-419.194565,-419.184762,-419.183818,-419.228639,36.727,-1806.5369151181,-1817.271711581,-1827.940619599,-1678.047544769
gdb_39580,C1C=CC2OC=NCC12,3.44388,1.56261,1.12782,2.323,76.51,-0.2447,0.006,0.2507,1051.2296,0.151364,-401.965035,-401.958244,-401.9573,-401.996078,27.591,-1811.4515656061,-1823.188493942,-1833.264405955,-1688.053803283
gdb_86818,CC(=O)NC1CN(C1)C,4.99295,0.7132,0.69461,3.8724,82.87,-0.2197,0.032,0.2516,1715.1542,0.181326,-420.417844,-420.407647,-420.406702,-420.45558,35.867,-1946.303877215,-1958.56854062,-1970.422813139,-1806.741483052
gdb_85933,CC1(CN(C(=O)O1)C)C,2.73021,1.32986,1.12484,4.7686,75.97,-0.243,0.0589,0.3019,1190.4536,0.170114,-440.355035,-440.345551,-440.344606,-440.389165,34.842,-1919.161602929,-1930.9851275071,-1942.246404021,-1784.073975445
gdb_126902,CCNc1cnoc1C,3.19946,1.0016,0.7808,4.1205,80.36,-0.1998,0.0013,0.201,1473.0462,0.158801,-419.201823,-419.192304,-419.19136,-419.237629,33.592,-1811.09137544,-1822.004384459,-1832.673292477,-1683.6888506791
gdb_18622,CC1C2COC(=N)N12,3.04847,2.30072,1.85448,4.0891,65.44,-0.2495,0.0311,0.2806,786.3335,0.132085,-379.913828,-379.906853,-379.905909,-379.944943,26.385,-1534.5625918471,-1544.4056980211,-1553.296245533,-1426.7145025441
gdb_83523,OC1C2CCC1C1CC21,2.70828,1.69781,1.54427,1.7057,79.7,-0.2496,0.0669,0.3165,981.957,0.186583,-387.087976,-387.080797,-387.079853,-387.118934,30.762,-2036.8597010051,-2051.0194415901,-2062.874341618,-1893.660264678
gdb_91011,OC1CC2C3CC2C3C1,3.99045,1.28404,1.13298,1.3258,82.16,-0.2569,0.0796,0.3364,1131.1306,0.185759,-387.055893,-387.048613,-387.047669,-387.087226,30.557,-2016.7273297581,-2030.8236919341,-2042.678591962,-1873.7632093061
gdb_6071,CC(=O)NCC(=O)N,5.22198,1.00615,0.85247,3.0559,62.96,-0.2382,0.0153,0.2535,1291.2691,0.128635,-417.133225,-417.123498,-417.122553,-417.170644,32.174,-1535.560331157,-1543.675905054,-1552.565825057,-1431.412034918
gdb_51880,O=CCC1CCOCO1,4.24331,0.86891,0.761,2.5545,72.53,-0.2458,-0.0224,0.2233,1460.8338,0.159299,-460.174319,-460.165709,-460.164764,-460.208664,31.355,-1818.0316249801,-1829.51503968,-1840.183320189,-1689.8164760641
gdb_41078,C1OC2C3C4C5C4C12N35,4.20728,1.88227,1.68609,2.9759,70.73,-0.2288,0.0605,0.2893,814.3839,0.126404,-400.597857,-400.592256,-400.591311,-400.627455,24.292,-1581.386685918,-1592.0932444761,-1600.98253697,-1470.453134862
gdb_56956,CC(C#C)C1CN1C=O,2.1673,1.39759,1.15186,3.867,78.41,-0.2457,0.0085,0.2542,1161.4122,0.145064,-401.906483,-401.896961,-401.896017,-401.941042,34.384,-1774.709658638,-1784.7328598951,-1794.808771908,-1653.5182179591
gdb_34470,N#CC12OCC3NC1C23,3.73161,1.52881,1.28756,5.5289,69.44,-0.2396,0.0076,0.2472,955.4407,0.114658,-416.755787,-416.74916,-416.748216,-416.786757,26.343,-1531.885010944,-1541.058565015,-1549.355489013,-1428.189776203
gdb_133744,CCC(C)(C)C(F)(F)F,2.30154,1.20858,1.16566,2.0641,67.2,-0.3279,0.0772,0.4051,1198.7358,0.165097,-534.680735,-534.670538,-534.669594,-534.71565,37.741,-1845.4474931901,-1856.8236038511,-1868.0855078741,-1711.1662147711
gdb_71543,OC12CC3C1OC23C#C,2.62934,1.56116,1.45491,2.8696,72.74,-0.2328,0.0103,0.2431,966.9996,0.110198,-420.493246,-420.485571,-420.484627,-420.525138,30.148,-1528.0132804141,-1536.5298325621,-1544.82675656,-1425.256799137
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_66133,CC1(COC2CC12)C=O,2.60534,1.51749,1.28144,3.2853,74.49,-0.2363,-0.0263,0.21,1061.722,0.158529,-423.021449,-423.013044,-423.0121,-423.054472,32.092,-1858.7801769131,-1870.392858467,-1881.061766485,-1729.991484771
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_117721,CCCC(C)(O)COC,3.63795,0.70959,0.68542,2.0574,86.75,-0.2551,0.0758,0.3308,1830.0177,0.225513,-426.628618,-426.6168,-426.615856,-426.665919,42.546,-2238.7563291921,-2253.5586389931,-2267.7855230411,-2072.539235236
gdb_128785,Cn1cc(cn1)COC,4.53276,0.84086,0.72134,1.8624,80.34,-0.2262,0.0269,0.2531,1583.4313,0.159383,-419.214345,-419.204796,-419.203852,-419.250766,32.649,-1818.949043138,-1829.8432268871,-1840.512134905,-1691.9324364121
gdb_102546,CCC(CC)C1(CC1)O,2.08594,1.203,0.98401,1.3798,88.61,-0.2351,0.0646,0.2997,1404.874,0.226409,-389.481105,-389.469919,-389.468974,-389.517227,41.584,-2282.8664468381,-2298.0659698361,-2312.292226375,-2116.1655434431
gdb_66002,NC1(COC1=O)C1CN1,2.31445,1.55395,1.39911,4.2869,67.56,-0.2514,-0.0036,0.2478,1018.5852,0.136609,-455.123594,-455.115123,-455.114178,-455.157003,31.243,-1625.6687410301,-1635.461646484,-1644.943934983,-1509.877015296
gdb_59283,CC(C)C1N=CNC1=N,2.48794,1.49229,0.98832,3.4658,82.23,-0.2315,-0.0055,0.226,1219.892,0.171634,-399.36184,-399.352687,-399.351743,-399.39582,34.401,-1899.232544598,-1911.2637746551,-1922.525678678,-1763.9466242701
gdb_129806,C1Oc2c([nH]nc2O1)N,3.3793,1.61282,1.10632,3.224,64.92,-0.201,0.0262,0.2272,1010.0075,0.103683,-469.981833,-469.97449,-469.973546,-470.013594,27.499,-1388.450886251,-1396.2853361161,-1403.989264109,-1291.373361424
gdb_105063,C1CC1(CO)C2(CC2)O,2.58097,1.33823,1.04107,2.3277,78.51,-0.24,0.0672,0.3072,1214.3889,0.180903,-424.183439,-424.173893,-424.172949,-424.217643,37.003,-1960.0877399091,-1972.7615391821,-1984.61643921,-1818.669174124
gdb_127537,Cn1nc2c(n1)OCC2,4.81768,1.28676,1.03668,1.6999,73.04,-0.216,-0.0019,0.2142,1123.2146,0.126923,-434.061629,-434.053981,-434.053037,-434.094673,27.362,-1574.856827264,-1584.2776198811,-1593.167539884,-1465.469458384
gdb_48924,O=CC12CC3C4C(C14)N23,3.62727,1.64515,1.41835,2.8358,71.46,-0.2367,-0.0365,0.2002,916.1562,0.125022,-400.660662,-400.654043,-400.653099,-400.692043,26.182,-1620.7973886631,-1630.865143059,-1639.755063062,-1510.9826861541
gdb_20850,CCc1c(n[nH]n1)C,3.10786,1.84924,1.27549,0.6089,69.74,-0.2461,0.0057,0.2518,979.6549,0.143405,-360.067361,-360.059125,-360.05818,-360.100893,29.043,-1618.634992649,-1628.575362718,-1638.058278726,-1505.566028466
gdb_82712,CC1C2OC3C2C1C3=O,2.44132,1.93812,1.52669,3.3871,71.29,-0.2313,-0.0306,0.2007,928.3434,0.136251,-421.789855,-421.782618,-421.781674,-421.821506,28.299,-1713.7954774811,-1724.363984059,-1733.846900067,-1597.516804763
gdb_72400,CC12CC(O)(CO1)CO2,3.12178,1.51026,1.3853,1.461,70.15,-0.2465,0.0526,0.2991,1009.2558,0.159311,-460.174003,-460.166004,-460.16506,-460.205827,32.171,-1817.8333321361,-1829.700154835,-1840.369062853,-1688.036233031
gdb_3962,c1c(non1)CO,7.64579,1.97678,1.61472,4.3064,47.81,-0.2888,-0.044,0.2448,700.1319,0.078554,-376.521083,-376.514924,-376.51398,-376.551913,20.953,-1055.969007655,-1061.880142435,-1067.806337431,-983.555096564
gdb_3924,C(=O)c1nnon1,9.0057,2.09229,1.69783,1.4031,42.8,-0.2995,-0.1159,0.1836,631.3044,0.042335,-391.370332,-391.364933,-391.363989,-391.399878,17.853,-813.109846966,-816.831602845,-820.978809826,-759.638550058
gdb_104853,CCC1(CO)CCC1C,1.90727,1.29558,1.13927,1.3872,88.46,-0.2606,0.0749,0.3355,1315.2221,0.22772,-389.481061,-389.470368,-389.469424,-389.516123,40.391,-2282.8388364421,-2298.3477213771,-2312.574605425,-2115.472773507
gdb_18469,OCC1C2OC(=O)C12,4.24898,1.4635,1.38405,3.3391,57.37,-0.2755,-0.0063,0.2693,905.9634,0.10685,-419.660501,-419.653387,-419.652443,-419.692441,25.977,-1400.1394963941,-1408.1182733291,-1415.822828831,-1306.284230282
gdb_87120,CC1CC1(C)C(C)(C)O,2.35706,1.20836,1.14215,1.2315,88.58,-0.2531,0.0667,0.3198,1306.1105,0.225617,-389.491896,-389.480743,-389.479799,-389.527043,42.976,-2289.6378964571,-2304.8581272521,-2319.0850113,-2122.3251717871
gdb_53419,CC#CC1CCC=CC1,2.64376,1.02154,0.99119,0.2505,91.61,-0.2334,0.0324,0.2658,1388.0396,0.183358,-349.954059,-349.94472,-349.943775,-349.989283,34.373,-2089.501431015,-2102.3063796691,-2114.160652188,-1949.2349717541
gdb_2739,O=C1COC1C#N,4.59359,2.35971,1.72093,3.6887,48.73,-0.2904,-0.0656,0.2248,672.0782,0.065691,-359.304956,-359.298799,-359.297855,-359.335457,20.939,-1069.2941612701,-1074.318625833,-1079.651824824,-1003.6673875231
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_105742,OCC1(CNC=N1)C=O,2.47718,1.43611,1.16619,3.4451,69.09,-0.228,-0.0308,0.1972,1093.0938,0.135521,-455.149286,-455.140285,-455.139341,-455.184117,31.968,-1641.7907022581,-1651.2510279421,-1660.7339439501,-1526.8912943221
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_79954,OC1C2C=CC(C#C)C12,2.68056,1.59406,1.30548,1.6726,78.22,-0.2256,0.0018,0.2274,1013.8114,0.135351,-384.639079,-384.630896,-384.629952,-384.671749,31.679,-1755.85803326,-1765.833543833,-1775.316459841,-1640.4748158851
gdb_80835,CC1C2CC1(O)C(=O)C2,2.49032,1.70158,1.30805,2.5772,75.44,-0.2448,-0.0149,0.2298,1035.2147,0.159626,-423.042619,-423.03455,-423.033605,-423.074737,32.17,-1872.0645424431,-1883.8880670211,-1894.5563475301,-1742.7079546561
gdb_32156,COc1cc(ncn1)N,4.12679,1.1605,0.91136,2.0117,76.47,-0.2291,-0.006,0.2231,1234.4524,0.126616,-434.13676,-434.128698,-434.127754,-434.169334,30.116,-1622.002205943,-1631.163209834,-1640.053129837,-1512.319907833
gdb_130001,c12c([nH]nn1)nc([nH]2)N,5.54695,1.32839,1.07341,4.8053,67.53,-0.2054,-0.0024,0.203,1016.4845,0.093653,-445.112029,-445.105293,-445.104348,-445.142867,26.17,-1297.346619595,-1304.67278717,-1311.783091649,-1205.963111434
gdb_63832,CC1(C)CC2CC(=O)N12,2.62104,1.58756,1.24261,3.5327,79.23,-0.2347,-0.0005,0.2342,1085.9715,0.170132,-403.152657,-403.144048,-403.143103,-403.18547,33.561,-1928.8434392901,-1941.2166617521,-1952.477938266,-1793.1854061251
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_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_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_63830,CC1(O)CC2N=COC12,3.06128,1.51666,1.33831,1.7468,70.67,-0.2454,0.0168,0.2622,1004.7155,0.147885,-439.089026,-439.081034,-439.08009,-439.121608,31.026,-1752.581181262,-1763.5638437801,-1773.639755793,-1629.893131618
gdb_31690,COc1cn(cn1)C=O,6.89512,0.88919,0.79155,1.8107,72.48,-0.2173,-0.0514,0.1659,1367.6529,0.112878,-453.988565,-453.980338,-453.979394,-454.021983,28.928,-1541.279448183,-1549.448360345,-1557.745284343,-1438.864331802
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_60159,CC(C)CC1CC(C)O1,3.43374,0.81142,0.73847,1.5725,90.13,-0.241,0.0873,0.3284,1700.3997,0.227241,-389.494236,-389.483598,-389.482654,-389.530649,39.451,-2291.1062675171,-2306.6496654471,-2320.876549495,-2124.5879692411
gdb_223,CC(C)(C#N)O,4.7465,2.83377,2.77452,4.8465,49.98,-0.2931,0.0216,0.3148,564.648,0.105718,-286.506282,-286.499096,-286.498152,-286.5365,25.46,-1235.466702087,-1242.511118121,-1249.623932636,-1152.303561826
gdb_84504,CC1C=CC23CC(C2)C13,2.91662,1.67143,1.36031,0.2683,88.26,-0.2343,0.0143,0.2486,1036.1579,0.185117,-349.884232,-349.876923,-349.875979,-349.9155,30.803,-2045.684360072,-2059.7631519961,-2071.618052024,-1902.9354752071
gdb_103690,CC1(CC1(O)CO)C#N,2.36585,1.3375,1.00469,3.3311,73.3,-0.2651,0.0328,0.2979,1207.9381,0.145262,-439.082517,-439.072662,-439.071718,-439.116886,36.106,-1748.4967251811,-1758.310338432,-1768.386250445,-1626.9300341201
gdb_2736,O=C1CNC1C#C,4.63006,2.26359,1.63314,2.5599,57.51,-0.2471,-0.0336,0.2135,724.1551,0.088707,-323.323781,-323.31715,-323.316206,-323.354477,23.93,-1217.440251044,-1223.945009338,-1230.464200339,-1138.820903452
gdb_90433,CC1CC2C(C)C(O)C12,2.02615,1.64023,1.33775,1.5955,84.13,-0.2475,0.0549,0.3024,1132.001,0.205955,-388.262736,-388.253431,-388.252487,-388.296319,36.405,-2146.1805539311,-2160.7833158701,-2173.824207908,-1991.2573669571
gdb_105575,COC1(COC1=N)C#C,2.03337,1.56145,1.33809,1.4577,72.17,-0.2616,-0.0042,0.2573,1064.4694,0.121829,-437.82516,-437.816109,-437.815164,-437.859012,32.622,-1587.3455113821,-1595.886536381,-1604.775828875,-1478.8253599401
gdb_16296,OC1CC2OC12C#C,3.54684,1.79957,1.47392,1.8765,65.15,-0.2501,0.0117,0.2618,862.3504,0.105461,-382.461223,-382.45399,-382.453046,-382.492527,27.675,-1411.7666106551,-1419.671341528,-1427.37589703,-1317.7682724911
gdb_104486,OCC1(C=O)C2CC1C2,2.69519,1.51853,1.15835,3.1952,76.15,-0.2489,-0.0397,0.2091,1093.5854,0.15979,-422.968619,-422.960506,-422.959561,-423.00167,31.354,-1825.628876443,-1837.424790625,-1848.093071134,-1696.857754553
gdb_71085,CC12CC3C(O1)C(=O)C23,3.0864,1.63351,1.44788,3.3239,72.05,-0.2259,-0.0171,0.2088,953.7776,0.136261,-421.800427,-421.793363,-421.792419,-421.831642,28.592,-1720.4295026291,-1731.1065682641,-1740.589484272,-1603.877235987
gdb_26470,CC1(O)CN2C=NC=C12,3.5619,1.31622,1.19432,2.8703,75.15,-0.2249,0.0273,0.2522,1074.2092,0.137188,-418.008779,-418.00091,-417.999965,-418.041107,30.134,-1690.297147958,-1700.468441339,-1709.950729838,-1574.0831086671
gdb_55337,[O-]C(=O)C1[NH2+]CC1C#C,2.09539,1.62351,1.17682,5.1244,70.12,-0.2507,0.0087,0.2594,1079.9427,0.124211,-437.860992,-437.852566,-437.851622,-437.894725,30.909,-1609.8304138701,-1618.763631994,-1627.653551997,-1501.235588857
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_82877,CC1C2OC3CC2(O)C13,2.80155,1.7439,1.39342,2.3167,74.49,-0.2377,0.0698,0.3075,990.1606,0.159975,-422.984513,-422.977029,-422.976085,-423.0159,30.785,-1835.6025044891,-1847.7931218321,-1858.46202985,-1705.787207623
gdb_70281,CC12CN1CC(C2)C=O,3.79249,1.03052,0.92387,2.2939,80.35,-0.2374,-0.0249,0.2125,1309.1119,0.170888,-403.149155,-403.140534,-403.13959,-403.182621,32.768,-1926.645902772,-1939.0115951261,-1950.273499149,-1791.397632984
gdb_12588,CN1C(=O)C=CC1=O,3.33078,2.33697,1.38533,1.1277,61.46,-0.2692,-0.0931,0.1761,821.4655,0.096166,-398.677209,-398.670031,-398.669087,-398.709215,25.159,-1398.695598185,-1405.7456618,-1412.857221297,-1311.515145306
gdb_7602,CC1(CC1[NH3+])C([O-])=O,3.34129,1.62073,1.32258,14.7207,67.26,-0.1671,-0.0318,0.1353,960.794,0.141353,-400.944569,-400.935845,-400.934901,-400.977944,31.314,-1565.7811645971,-1575.4153102741,-1584.898853791,-1452.717847995
gdb_72434,CC12CCC(C1)C1CC21,2.23892,2.07571,1.46205,0.1432,87.47,-0.2565,0.0864,0.3429,1024.1863,0.209605,-351.168774,-351.161341,-351.160397,-351.199863,32.275,-2223.894406036,-2239.6724923321,-2252.71338437,-2067.6622352881
gdb_65662,CC1(CC=O)C2CC1O2,3.51229,1.10917,0.97828,3.0143,76.28,-0.2475,-0.0203,0.2272,1235.5259,0.156913,-422.960619,-422.95191,-422.950966,-422.994666,32.527,-1820.6088044431,-1832.030723261,-1842.699631279,-1692.462681517
gdb_15682,CCC1CCOC1=O,3.49049,1.68344,1.20831,4.1061,67.56,-0.2605,0.0141,0.2747,1013.0606,0.154859,-384.997889,-384.990018,-384.989074,-385.030353,28.906,-1747.844115821,-1758.9027069281,-1768.97924645,-1627.831764553
gdb_82211,CC1C2OC2C2NC12C,2.46058,1.82426,1.35128,3.201,77.48,-0.2336,0.07,0.3036,1027.6766,0.171267,-403.114346,-403.106194,-403.10525,-403.146482,32.449,-1904.8029419911,-1917.462936066,-1928.724840089,-1768.720085233
gdb_81168,OC1C2CC1(CC2)C=O,2.68835,1.62295,1.26279,2.8838,75.38,-0.2541,-0.0359,0.2182,1037.5441,0.160513,-423.025743,-423.017945,-423.017001,-423.057859,30.91,-1861.474700559,-1873.4682800761,-1884.137188094,-1732.1168577541
gdb_60208,CC(C)CC1CC2CC12,3.58771,0.87677,0.78437,0.3216,92.53,-0.2492,0.0828,0.3321,1590.9026,0.228824,-352.334858,-352.325094,-352.32415,-352.369756,37.725,-2327.770990878,-2343.8634591831,-2358.090343231,-2160.5580401391
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_102663,OCC(CO)CC1CN1,3.1873,0.82565,0.69126,2.4417,78.74,-0.2466,0.06,0.3066,1638.0381,0.193991,-441.444164,-441.433992,-441.433047,-441.47986,37.2,-1974.7482326761,-1987.91713655,-2000.364405074,-1827.272322514
gdb_45721,O=C1CC(N=CN1)C#C,3.49394,1.19814,0.9167,1.3414,73.63,-0.2576,-0.0286,0.2289,1194.3348,0.113317,-416.818842,-416.810982,-416.810038,-416.8515,29.605,-1571.4525909391,-1579.8524264131,-1588.1493504111,-1468.81659139
gdb_67907,CC12OC(=O)C1C1CC21,2.43223,1.93744,1.37041,4.4194,70.97,-0.2538,0.0075,0.2613,969.5455,0.135951,-421.817563,-421.810178,-421.809234,-421.849123,29.334,-1731.1824968531,-1741.6581320991,-1751.141048107,-1614.846720816
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_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_133877,C1C2C3C4C5CC13C2C45,3.45974,2.11888,1.8445,0.2462,81.37,-0.2499,0.1023,0.3523,825.843,0.164037,-348.696763,-348.691301,-348.690357,-348.726069,25.376,-1928.388495265,-1941.8491908241,-1952.518098842,-1797.7793995141
gdb_88764,CN1CC1C1CC2OC12,3.81639,1.07375,0.93875,2.6556,79.42,-0.2206,0.0821,0.3028,1290.1709,0.170598,-403.068077,-403.059678,-403.058733,-403.101462,32.071,-1875.7687280701,-1888.2737274221,-1899.535003936,-1740.4696300531
gdb_350,COC(=O)C#N,9.53061,2.46518,1.98316,4.0593,41.61,-0.3197,-0.0717,0.248,575.2916,0.06048,-321.254976,-321.248781,-321.247837,-321.285034,19.572,-941.779312398,-945.890751366,-950.631581861,-885.001670569
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_107939,CCC12CC3C1C3(C)O2,3.44989,1.27164,1.12661,1.4058,82.48,-0.2221,0.0813,0.3034,1196.7664,0.181284,-387.043369,-387.034631,-387.033687,-387.076476,34.142,-2008.868407042,-2022.0498610961,-2033.904761124,-1867.0174875561
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_112635,CCN1CC(=CC1=O)C,2.67212,1.21368,0.88975,4.3904,83.8,-0.2312,-0.02,0.2112,1358.6846,0.170721,-403.212435,-403.202982,-403.202038,-403.247266,34.206,-1966.3546722921,-1978.1982771581,-1989.460181181,-1831.9629522891
gdb_133719,OC1COC1C(F)(F)F,2.53874,1.51028,1.20418,2.7029,50.21,-0.2716,0.0453,0.3168,997.7578,0.096446,-605.300678,-605.292387,-605.291443,-605.334252,29.502,-1334.634459393,-1341.874030726,-1349.577958719,-1239.1125293771
gdb_28856,c1cnc(=O)cnc1O,3.21991,1.46108,1.1085,3.8929,71.83,-0.2506,-0.0855,0.1652,1024.4294,0.090393,-452.780528,-452.773481,-452.772537,-452.812236,26.517,-1411.0769782641,-1418.2092455581,-1425.3201775461,-1320.959783265
gdb_101564,CCC(=N)OC(C)CO,2.36755,1.02408,0.80131,0.8107,80.06,-0.2653,0.0268,0.2922,1519.574,0.192193,-441.497564,-441.486718,-441.485774,-441.534167,38.823,-2008.2572132761,-2021.003176084,-2033.451072117,-1861.350453777
gdb_101985,CNC(=NCC#C)C=O,2.30509,1.12678,0.85609,0.668,79.78,-0.2288,-0.0727,0.1561,1372.6264,0.132602,-417.972519,-417.962093,-417.961149,-418.009162,35.593,-1667.543671618,-1676.110424486,-1685.593340494,-1554.037333662
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_64244,CC1(O)CCC1OC=N,2.70601,1.10368,0.96788,3.1309,77.92,-0.2516,0.0259,0.2776,1311.602,0.168767,-440.275984,-440.266153,-440.265209,-440.311398,35.904,-1869.5563889701,-1881.1621679251,-1892.424071948,-1735.274483042
gdb_59287,CC(C)N1C=NCC1=N,2.56322,1.32247,1.08577,1.2792,82.13,-0.2182,-0.002,0.2162,1217.9547,0.17178,-399.363603,-399.354461,-399.353517,-399.398214,33.824,-1900.338842965,-1912.3769756211,-1923.638879644,-1765.448880816
gdb_67780,OC12C=CC3C1COC23,2.812,2.08027,1.57443,1.1025,71.23,-0.2233,0.007,0.2302,871.4173,0.137629,-421.792504,-421.785935,-421.78499,-421.822904,27.969,-1715.4577488221,-1726.445431412,-1735.927719911,-1598.3940623451
gdb_66698,CC12C3C4C3C(=O)C1N24,3.24561,1.71343,1.43094,3.1284,71.44,-0.2336,-0.0252,0.2084,929.5704,0.124942,-400.709416,-400.702603,-400.701659,-400.740402,27.429,-1651.390962449,-1661.3369800991,-1670.226900102,-1541.3283938851
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_16715,C#CC1=CC2NC2C1,6.17373,1.4052,1.25462,1.8641,76.72,-0.2231,-0.0232,0.2,952.377,0.119739,-325.477927,-325.471168,-325.470223,-325.508647,26.652,-1546.6534352591,-1555.744785651,-1564.041709649,-1445.8070913781
gdb_131966,Cn1cnc(n1)N(=O)=O,4.5312,1.16387,0.93147,7.2675,64.55,-0.2867,-0.0815,0.2051,1164.6902,0.089987,-485.996811,-485.989191,-485.988247,-486.030246,26.041,-1249.245544709,-1256.016994328,-1263.127926316,-1159.595843915
gdb_15913,OCC1C(O)CC1O,2.75005,1.83163,1.2434,4.4626,63.59,-0.2435,0.0572,0.3007,981.3363,0.153082,-422.050601,-422.041966,-422.041021,-422.083456,32.185,-1644.245517466,-1654.824064188,-1664.899976201,-1524.222498545
gdb_78308,CN1C2C1C1(C)CC2C1,2.92076,1.48755,1.22769,1.0798,86.88,-0.2119,0.0951,0.307,1132.8434,0.195312,-367.163578,-367.15556,-367.154616,-367.195382,33.249,-2072.029697928,-2086.551511206,-2098.999407239,-1922.623570082
gdb_122556,CCOCC1CC2CC12,4.88097,0.71034,0.67927,0.7304,86.98,-0.2475,0.0913,0.3388,1768.8963,0.205324,-388.254348,-388.24475,-388.243806,-388.289764,35.458,-2140.917008439,-2155.335910241,-2168.376802279,-1987.144045462
gdb_47853,C1COCC(=O)OC=N1,2.46584,1.72716,1.26234,2.2024,66.57,-0.2685,-0.0229,0.2456,998.9259,0.125161,-475.037898,-475.03029,-475.029346,-475.070268,28.473,-1584.1646682611,-1593.610561238,-1602.500481241,-1474.458524809
gdb_32234,CNc1cncnc1N,2.87155,1.50388,1.05345,3.6076,78.99,-0.2149,-0.0142,0.2007,1123.4558,0.13965,-414.242835,-414.234831,-414.233886,-414.275313,30.464,-1676.294284623,-1686.38023678,-1695.862525279,-1559.814181516
gdb_8775,CC(C=O)N(C)C=O,3.92165,1.16608,1.13008,1.6147,66.99,-0.2497,-0.0436,0.2061,1106.9642,0.139389,-401.031473,-401.022166,-401.021221,-401.066101,31.628,-1620.314206733,-1629.5825146631,-1639.0654306711,-1508.037158908
gdb_26246,Cc1ccc(o1)N(C)C,3.65899,1.11161,0.8792,0.9384,86.2,-0.1705,0.0403,0.2108,1364.6201,0.170142,-403.176838,-403.167277,-403.166333,-403.211259,34.906,-1944.017234419,-1955.7930683131,-1967.054972336,-1809.368235726
gdb_61304,CC(CC#N)CN1CC1,4.46914,0.69279,0.67204,4.4998,84.39,-0.2452,0.0354,0.2806,1714.3228,0.181676,-383.259657,-383.24975,-383.248806,-383.295309,35.679,-1983.715963795,-1996.1632323191,-2008.018132347,-1843.101864548
gdb_13739,CC(=O)N1CC1C#C,3.34773,1.68522,1.31356,3.2656,68.77,-0.2481,0.0051,0.2532,949.3908,0.116026,-362.626015,-362.617512,-362.616568,-362.65952,29.915,-1502.904135288,-1510.900482475,-1519.198033982,-1403.5493803
gdb_123332,C#CCc1cnncn1,4.65359,1.08812,0.88665,3.0072,74.45,-0.2394,-0.0749,0.1646,1216.5686,0.101083,-395.703096,-395.695432,-395.694488,-395.736535,27.763,-1486.8926156441,-1494.526890138,-1502.230818131,-1391.3800982631
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_5873,CC(C)(C)CNC=O,3.463,1.22109,1.14616,3.5399,75.73,-0.25,0.0312,0.2812,1164.8583,0.186902,-366.30368,-366.293825,-366.292881,-366.338266,36.01,-1927.117162031,-1939.5964335141,-1951.451961051,-1788.327858956
gdb_92487,OC1CC2CCC1OC2,2.42728,1.62618,1.61086,2.0999,76.27,-0.2361,0.0709,0.307,997.9715,0.18607,-424.243358,-424.235543,-424.234599,-424.275816,31.323,-1997.6874516801,-2011.447469032,-2023.30236906,-1855.173255181
gdb_44144,O=C1CC2C1N2C1CC1,3.40281,1.16581,1.06234,2.3995,77.64,-0.2314,-0.0205,0.2109,1188.4775,0.147205,-401.896862,-401.889013,-401.888069,-401.92989,30.295,-1768.6723945491,-1779.745418363,-1789.821330376,-1646.5202375911
gdb_49042,O=CC12COC1C=CC2,2.50122,1.68993,1.26592,1.3362,72.82,-0.2518,-0.0328,0.219,1013.8856,0.136391,-421.824068,-421.816505,-421.815561,-421.856527,28.568,-1735.2644428981,-1745.628381542,-1755.11129755,-1619.4927974521
gdb_108144,OCC12CC3CCC1C23,3.37851,1.24956,1.15905,1.5816,81.34,-0.2465,0.0685,0.315,1158.3739,0.184767,-387.070377,-387.062359,-387.061414,-387.102994,31.866,-2025.8161701141,-2039.449430648,-2051.303703167,-1883.657771218
gdb_128321,CNc1nc([nH]n1)CO,6.29833,0.85951,0.76681,2.4484,72.2,-0.1968,0.0285,0.2252,1459.2538,0.137285,-451.345104,-451.335824,-451.33488,-451.379929,32.361,-1603.793149781,-1613.077772945,-1622.560688953,-1488.529786625
gdb_61479,CC(CC(O)C#N)C#N,2.69549,0.88937,0.82449,4.6908,73.38,-0.3151,-0.0023,0.3128,1445.6793,0.13437,-418.033592,-418.023664,-418.02272,-418.069129,34.673,-1705.8675287751,-1714.746781125,-1724.229697133,-1591.667165865
gdb_33403,C#CC(C1CC1)C1CO1,1.8684,1.52534,0.89826,1.0728,81.28,-0.2594,0.047,0.3064,1303.9544,0.15732,-385.813843,-385.804651,-385.803707,-385.848387,34.056,-1865.1813962221,-1876.3008557021,-1886.96976372,-1737.6031689411
gdb_110363,CCC1C2C1C1CC2O1,4.43781,1.03955,1.0087,1.6286,82.14,-0.2486,0.0889,0.3375,1291.0099,0.18406,-387.047542,-387.039755,-387.038811,-387.079905,31.338,-2011.4870020991,-2025.2652172121,-2037.12011724,-1869.1692159171
gdb_77436,CC12NC(=O)C1(C)C2O,2.3474,1.50146,1.23401,4.4554,73.48,-0.2325,0.0147,0.2472,1092.2598,0.145653,-439.084833,-439.075516,-439.074571,-439.118342,34.598,-1749.950036025,-1760.101249118,-1770.176533622,-1627.843687224
gdb_15527,CC1=CCCC1C#C,3.01424,1.86428,1.23176,0.5948,79.93,-0.2337,0.0258,0.2596,1002.2536,0.153276,-310.657529,-310.649354,-310.64841,-310.68992,30.878,-1807.616858107,-1818.4859414961,-1828.562481018,-1688.070746026
gdb_99024,CCC(=O)CC(C)(C)O,3.3915,0.84275,0.80161,3.3863,82.53,-0.2501,-0.0228,0.2272,1594.2652,0.20175,-425.466608,-425.455484,-425.45454,-425.50316,40.835,-2137.4362160161,-2150.8969115751,-2163.937803613,-1984.120079591
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_61772,CC(CC=O)C(O)C#C,3.63802,0.78981,0.73921,3.0236,78.56,-0.2506,-0.024,0.2266,1546.0561,0.15448,-422.997069,-422.986305,-422.985361,-423.033765,37.762,-1843.4815074931,-1853.6138953161,-1864.2828033341,-1716.997655908
gdb_133736,CCC(C#N)C(F)(F)F,2.12328,1.33751,0.98693,3.5937,58.34,-0.3374,0.015,0.3524,1187.5967,0.107917,-548.339001,-548.329827,-548.328883,-548.373765,31.995,-1483.0874010681,-1490.6620622071,-1498.9589862051,-1381.8306663011
gdb_30169,CC1CC2=C(N1)OC=N2,3.95304,1.35531,1.12406,2.6279,74.41,-0.1906,0.0175,0.2081,1084.2237,0.138887,-418.027914,-418.020619,-418.019675,-418.059857,28.345,-1702.3045326731,-1712.8360162201,-1722.3189322281,-1585.8489024171
gdb_75072,CC1=CCC(=N)N1C=O,2.27128,1.78705,1.01266,4.9239,78.37,-0.2267,-0.023,0.2036,1135.2362,0.136642,-418.062192,-418.053989,-418.053045,-418.094874,30.897,-1723.814286175,-1733.7759915501,-1743.258907558,-1607.8223850701
gdb_86422,CC1CC(O)C2CCC12,2.35073,1.54764,1.11128,1.4156,84.25,-0.2541,0.0719,0.326,1191.2973,0.207416,-388.296687,-388.287896,-388.286952,-388.329793,34.918,-2167.4851119901,-2182.410413555,-2195.451305593,-2012.262603223
gdb_2191,CC1OC(=N)C1O,4.0124,2.63389,1.84707,1.3941,54.81,-0.27,0.0136,0.2836,696.4122,0.112651,-361.710525,-361.703268,-361.702324,-361.741886,25.653,-1323.1071190631,-1330.995534702,-1338.700717713,-1231.278079512
gdb_68618,CC12CC(OC1)C2C#N,2.40672,1.66416,1.3494,4.7361,75.74,-0.2586,0.0192,0.2777,1021.4012,0.148733,-401.948023,-401.940223,-401.939278,-401.980094,30.462,-1800.776382498,-1811.880154253,-1821.955438757,-1678.023699427
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_76076,CN1C(C#C)C1C(N)=O,2.28715,1.39661,1.17966,2.8828,77.0,-0.2255,0.0046,0.2301,1130.5887,0.133545,-417.968597,-417.958843,-417.957899,-418.003323,35.272,-1665.08258132,-1674.0710202361,-1683.553936244,-1550.3733086111
gdb_41470,C1CC23CCOC2CC13,3.0921,1.59648,1.31461,1.5252,81.12,-0.2388,0.0859,0.3247,1043.0537,0.185122,-387.074607,-387.067206,-387.066261,-387.106435,30.199,-2028.4705331841,-2042.4909667711,-2054.34523929,-1885.817029687
gdb_97569,CCC#CC(O)C(C)=O,2.99711,0.73911,0.64915,3.3017,81.81,-0.2472,-0.0295,0.2177,1786.6853,0.155347,-423.021894,-423.010969,-423.010025,-423.060074,37.342,-1859.059418418,-1869.0907772921,-1879.75968531,-1733.506790189
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_11627,O=C1C2CC1(C2)C#C,3.48803,1.88908,1.50743,2.8543,70.06,-0.2401,0.0044,0.2446,847.6435,0.10664,-345.337604,-345.330779,-345.329835,-345.368506,26.304,-1470.870428347,-1479.031810401,-1486.736365903,-1376.8758552371
gdb_60716,CC(=O)C(=N)N(C)C=N,3.20758,1.08012,0.89165,2.65,78.75,-0.2356,-0.0578,0.1778,1325.0342,0.145773,-435.284983,-435.2747,-435.273755,-435.321637,35.223,-1714.670852536,-1724.215264426,-1734.29054893,-1594.177829374
gdb_104044,OCC1(O)CC2OC2C1,2.85381,1.34626,1.21663,0.872,69.96,-0.2545,0.0634,0.3179,1091.684,0.159239,-460.151872,-460.143492,-460.142547,-460.184447,32.957,-1803.9459304571,-1815.573672227,-1826.241952736,-1674.620090611
gdb_26684,Cc1c(c(oc1N)O)N,2.26578,1.60879,0.95497,0.7649,72.93,-0.1767,0.0382,0.2148,1193.8996,0.135018,-455.165258,-455.155447,-455.154503,-455.199464,35.517,-1651.813276006,-1660.7653194,-1670.248235408,-1536.521674945
gdb_55489,CC(=O)CC#CC1CO1,5.19004,0.61195,0.57057,2.786,79.8,-0.2456,-0.0183,0.2272,1917.8278,0.132076,-421.789789,-421.779724,-421.77878,-421.828243,33.676,-1713.7540618871,-1722.547973013,-1732.030889021,-1601.744332896
gdb_36482,C#CCC1CCC2OC12,4.01588,1.02567,0.89256,1.7468,80.03,-0.2559,0.0562,0.3121,1308.9582,0.159327,-385.854722,-385.846383,-385.845439,-385.887994,32.082,-1890.833336633,-1902.4880612901,-1913.156969308,-1762.4569179041
gdb_99831,NC(=N)C(O)(CO)C#N,2.08086,1.47234,1.13185,3.2908,66.11,-0.2519,0.0003,0.2521,1119.5875,0.123576,-471.211453,-471.202018,-471.201073,-471.245698,34.804,-1532.196882917,-1540.495689442,-1549.384981936,-1423.307128674
gdb_57240,CC(C)(C#C)C(=O)C#N,2.78234,1.24268,1.05642,3.459,75.96,-0.2831,-0.0892,0.1939,1164.2832,0.119915,-400.734819,-400.724796,-400.723852,-400.769816,35.592,-1667.3315735761,-1675.2632873361,-1684.153207339,-1559.7859436111
gdb_36667,C#CC1OC1CCC#N,3.26975,0.80829,0.69083,3.9247,75.95,-0.2758,0.005,0.2808,1557.9792,0.122164,-400.706591,-400.697436,-400.696492,-400.741736,32.362,-1649.6182495241,-1658.094641096,-1666.984561099,-1542.165490891
gdb_9555,CCC1(O)COC1C,2.87898,1.56322,1.44883,2.3499,70.76,-0.2419,0.0593,0.3012,1016.9265,0.174946,-386.127908,-386.118701,-386.117757,-386.161374,33.961,-1829.089588578,-1841.086933149,-1852.349464681,-1696.335039556
gdb_13177,OC(C#C)C1COC1,4.09296,1.39443,1.2304,2.0751,65.82,-0.2475,0.0231,0.2706,995.5939,0.128879,-383.670082,-383.661754,-383.66081,-383.703322,29.771,-1542.484892972,-1551.479606978,-1560.37015449,-1436.33045046
gdb_7082,CC(CC=O)OC=O,2.88484,1.20439,0.90011,3.517,63.33,-0.2598,-0.0353,0.2245,1232.0311,0.126875,-420.910174,-420.901015,-420.900071,-420.945689,30.45,-1556.468931037,-1564.941557555,-1573.8321050671,-1451.4860478281
gdb_74946,CC1=NC2CC=CC2O1,3.53425,1.41798,1.20742,1.1796,77.15,-0.2406,0.0095,0.2501,1073.9373,0.149808,-401.993037,-401.985536,-401.984592,-402.025172,28.939,-1829.0230726241,-1840.3144695701,-1850.390381583,-1706.310550129
gdb_39429,C1C2CCCC3CCC123,2.286,1.86104,1.28339,0.1954,88.78,-0.2515,0.089,0.3405,1093.3072,0.209096,-351.153096,-351.145358,-351.144414,-351.184903,32.376,-2214.056319934,-2229.6430159851,-2242.683908023,-2058.2747006481
gdb_4671,Cc1cn(cn1)C=O,7.29258,1.299,1.11016,2.9696,66.98,-0.241,-0.0498,0.1911,1016.1315,0.107968,-378.783896,-378.776681,-378.775736,-378.815556,25.662,-1453.3717123731,-1461.287110899,-1468.991038892,-1359.236577247
gdb_90030,CC1CC2(COC2C)C1,3.21081,1.05871,0.93474,1.8774,85.77,-0.239,0.0767,0.3157,1380.6553,0.204864,-388.272064,-388.262591,-388.261647,-388.30659,35.928,-2152.0339578831,-2166.5312983101,-2179.572190348,-1997.7025118961
gdb_111539,CC12C3CC(C13)C2CO,2.56151,1.44897,1.11466,1.7337,81.53,-0.2389,0.0643,0.3032,1168.4294,0.182891,-387.036874,-387.02829,-387.027346,-387.070007,33.559,-2004.7927360871,-2018.0708265271,-2029.925726555,-1862.958131835
gdb_35923,N#CC1OCCC2CC12,3.06482,1.40295,1.08024,4.9777,75.66,-0.272,0.0171,0.2891,1117.3375,0.149865,-401.949933,-401.942256,-401.941312,-401.982237,29.697,-1801.974924688,-1813.15588005,-1823.231792063,-1679.368451214
gdb_17326,OC1C2N3CC3C12O,2.7582,2.51485,1.7286,2.0835,60.63,-0.2233,0.0569,0.2802,780.3407,0.117759,-399.684679,-399.677547,-399.676603,-399.715482,27.926,-1403.040470501,-1411.896505018,-1420.194056525,-1301.734162523
gdb_39241,C1C2COC3CC3OC12,2.96141,1.69466,1.24991,0.8828,74.6,-0.2259,0.0765,0.3024,1022.5894,0.160824,-422.975996,-422.968742,-422.967798,-423.007373,29.79,-1830.2580103361,-1842.5929547491,-1853.261862767,-1700.43643838
gdb_109420,CCN1C(=N)C=CC1=O,2.14832,1.8441,1.07098,2.6694,78.38,-0.2526,-0.0795,0.173,1113.8845,0.137263,-418.071279,-418.062909,-418.061964,-418.104908,30.764,-1729.516460458,-1739.37337183,-1748.855660329,-1614.118810376
gdb_69763,OC12CC1N1CC(=O)C21,3.00638,1.52843,1.28234,1.9672,68.47,-0.2322,-0.0349,0.1974,993.2268,0.123428,-437.815909,-437.808494,-437.80755,-437.847648,29.284,-1581.540425623,-1591.108055346,-1599.997975349,-1471.694347664
gdb_62108,CC(CCC=O)C1CO1,3.61199,0.67464,0.597,3.2583,80.45,-0.2492,-0.0206,0.2287,1836.9743,0.179564,-424.216504,-424.20619,-424.205246,-424.253304,36.018,-1980.8363249941,-1993.0281973551,-2004.883097383,-1841.0467725731
gdb_91292,OC1CC2OC(=O)NC12,3.27004,1.39731,1.16269,3.5346,63.92,-0.2629,0.0423,0.3052,1041.3487,0.126267,-475.059898,-475.052604,-475.05166,-475.091936,28.342,-1597.9698662611,-1607.612797064,-1616.5027170671,-1488.055389821
gdb_46557,C1C2(COC2)NC(=O)N1,4.13256,1.13013,1.04088,2.5184,68.35,-0.254,0.0521,0.3061,1150.1228,0.138311,-455.169111,-455.161424,-455.16048,-455.201741,29.093,-1654.231068183,-1664.515940693,-1673.998856701,-1537.950512938
gdb_96708,CC(C)NC(=NC)C=O,2.92257,0.90561,0.7728,2.9364,85.73,-0.2233,-0.065,0.1583,1565.6845,0.178961,-420.41845,-420.407347,-420.406403,-420.455105,39.04,-1946.684147669,-1958.3802879201,-1970.235187948,-1806.443416277
gdb_50943,O=COC(C=O)C1CN1,2.29425,1.29099,0.93281,3.8941,67.38,-0.2604,-0.0532,0.2072,1233.989,0.122173,-475.010738,-475.00177,-475.000826,-475.045492,30.854,-1567.1215238211,-1575.7140045581,-1584.6039245611,-1458.9113618251
gdb_34151,N#CC12NC3C1CNC23,2.79949,1.70845,1.36848,5.3126,73.53,-0.2372,0.0076,0.2448,954.4138,0.127812,-396.868056,-396.861359,-396.860415,-396.899157,26.762,-1590.06388037,-1600.082061555,-1608.971981558,-1479.713285175
gdb_96551,CC1CCOCOC1C,2.26928,1.49068,1.05284,1.871,81.59,-0.2515,0.0795,0.331,1239.5879,0.20694,-425.433293,-425.424185,-425.423241,-425.466835,35.535,-2116.5307536811,-2131.2565073841,-2144.2973994221,-1961.325815166
gdb_68182,OC12CC(C1)C(=C2)C#N,4.21678,1.12823,1.03307,4.0167,77.4,-0.2523,-0.0525,0.1997,1143.8706,0.12519,-400.733704,-400.726249,-400.725305,-400.765485,29.433,-1666.6319010411,-1676.1750579131,-1685.064977916,-1557.0682021321
gdb_52165,O=CNCC1C2CCN12,3.16361,1.16736,1.00223,3.2188,75.79,-0.2302,0.0257,0.2559,1222.828,0.160882,-419.179133,-419.170734,-419.169789,-419.212911,31.292,-1796.85319623,-1808.4690153291,-1819.137295838,-1668.178083217
gdb_45047,O=C1CC2CC2C11CO1,2.52559,1.81577,1.26667,3.3269,72.14,-0.2428,-0.0373,0.2055,1003.039,0.136096,-421.819503,-421.812075,-421.81113,-421.851556,29.088,-1732.3998643131,-1742.8485166721,-1752.330805171,-1616.373450213
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_118273,CN(CCC#N)CCO,2.58224,0.78198,0.67927,3.6938,80.78,-0.2438,0.0289,0.2727,1693.3574,0.181787,-420.401448,-420.39101,-420.390065,-420.43812,36.917,-1936.0152396511,-1948.128673387,-1959.982945906,-1795.785175912
gdb_40499,C1CN1C12CN3CC1C23,4.14993,1.29837,1.22635,2.4432,79.17,-0.2117,0.0815,0.2933,1077.7497,0.160689,-381.94799,-381.940761,-381.939817,-381.979858,29.16,-1788.484736206,-1800.8353683441,-1811.504276362,-1658.867104675
gdb_121036,CCCC1CNC(=O)O1,3.81984,0.84018,0.72259,4.7807,76.06,-0.2596,0.0544,0.314,1591.3899,0.171976,-440.350352,-440.341206,-440.340262,-440.385059,33.241,-1916.222978282,-1928.2586009021,-1939.520504925,-1781.4974234911
gdb_71200,CC12CC3C(N=CO1)C23,2.73629,2.0772,1.51756,2.2854,74.39,-0.2361,0.0205,0.2566,911.1475,0.149754,-401.939563,-401.932668,-401.931723,-401.970301,28.681,-1795.4676563581,-1807.139323758,-1817.214608262,-1671.8785037901
gdb_104706,OCC1(CO)CC(=N)O1,2.94208,1.13371,0.97617,1.6941,69.25,-0.2608,0.0212,0.282,1239.2749,0.146712,-476.21263,-476.203487,-476.202543,-476.247093,33.775,-1693.4679509351,-1703.727723085,-1713.803635098,-1571.704222048
gdb_9278,CC(CO)COC=N,6.61381,0.78605,0.73637,4.5461,71.15,-0.2601,0.0229,0.2829,1516.5343,0.163227,-402.190339,-402.180343,-402.179399,-402.226455,33.841,-1719.6614316131,-1730.27449133,-1740.944026857,-1594.947155408
gdb_117032,CCNC(=N)C(=O)C=O,2.43395,1.12913,0.77996,2.1953,73.38,-0.2324,-0.1211,0.1113,1421.4409,0.133632,-455.164827,-455.154812,-455.153868,-455.201161,34.203,-1651.542819627,-1660.366851185,-1669.849767193,-1537.586557718
gdb_7192,CCCC(C)CCC,4.6801,0.71991,0.65613,0.0897,89.88,-0.2935,0.0861,0.3796,1854.9659,0.245049,-315.492764,-315.48167,-315.480726,-315.529351,39.753,-2330.3638580661,-2346.5096646361,-2361.330172198,-2159.9669266611
gdb_42292,N=C1OCC1C(=O)C#C,2.78192,1.3346,0.99909,2.2432,70.23,-0.273,-0.0717,0.2014,1138.7288,0.099204,-436.652715,-436.644332,-436.643388,-436.686853,29.674,-1479.477341791,-1486.660437314,-1494.364365307,-1384.507619695
gdb_54625,CC(=O)C1=CC2CC1C2,3.53688,1.21345,1.05445,3.2376,83.21,-0.2371,-0.0494,0.1877,1192.3344,0.159911,-385.883657,-385.875694,-385.87475,-385.916583,30.802,-1908.9903095481,-1920.880977589,-1931.549885607,-1780.396772705
gdb_116510,COC1COCCOC1,3.06416,1.13257,0.89501,0.904,75.71,-0.2406,0.0771,0.3177,1341.891,0.182891,-461.334023,-461.324872,-461.323927,-461.368266,33.644,-1917.9047024021,-1930.8257402211,-1942.6800127401,-1776.254585796
gdb_52375,C(C=O)OCC(=O)C#N,6.69152,0.58194,0.53899,1.8648,65.65,-0.2735,-0.0977,0.1758,1859.5631,0.096156,-473.821803,-473.812035,-473.811091,-473.858736,31.207,-1448.9057308201,-1455.219098869,-1462.923026862,-1355.4338727071
gdb_65729,CC1(CN2CC12)OC=N,3.72453,1.08635,0.99602,3.8806,77.67,-0.2422,0.0185,0.2607,1246.8706,0.158434,-419.152274,-419.143636,-419.142692,-419.185578,32.784,-1779.998931999,-1791.4647764471,-1802.133684465,-1651.0263797201
gdb_23237,CC1N2CCC2C1=NO,2.81393,1.39565,1.09093,1.1698,78.8,-0.2166,-0.0009,0.2157,1148.9681,0.158999,-419.116823,-419.10819,-419.107246,-419.150401,32.658,-1757.7531104401,-1769.222092433,-1779.891000451,-1628.952495627
gdb_38843,C1C2OC3CCC(O3)C12,2.65797,1.96066,1.6936,1.7572,72.1,-0.2346,0.0728,0.3075,899.8984,0.163025,-423.020222,-423.013622,-423.012677,-423.050975,27.881,-1858.0102233701,-1870.7555586691,-1881.423839178,-1727.7970857981
gdb_127793,Cn1c(cnn1)C2CC2,3.05631,1.36274,1.0087,4.9936,78.27,-0.2414,0.0051,0.2465,1178.4373,0.149132,-398.119328,-398.111016,-398.110072,-398.153264,30.197,-1747.396701904,-1758.178561542,-1768.254473555,-1625.454132952
gdb_72891,OC12CCC1C1(CN1)C2,2.97492,1.41093,1.16228,1.5535,78.83,-0.2366,0.0684,0.3051,1117.3135,0.171158,-403.092945,-403.084702,-403.083757,-403.126003,32.786,-1891.3736218821,-1903.976512638,-1915.237789152,-1755.8693284221
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_129487,c1c(nnn1C(=O)N)O,4.71823,1.11274,0.90039,1.4899,62.31,-0.2412,-0.0439,0.1973,1175.4728,0.090206,-486.100619,-486.092829,-486.091884,-486.133226,28.521,-1314.385998981,-1321.05077207,-1328.161076549,-1224.216720735
gdb_120571,CC1(OC1CCO)C#N,4.20364,0.74021,0.69174,3.7854,74.25,-0.2801,0.0059,0.286,1618.4771,0.144859,-439.073618,-439.063541,-439.062597,-439.109362,35.153,-1742.9125225901,-1752.586828843,-1762.662740856,-1622.208656404
gdb_21229,CNCc1nc[nH]n1,5.11349,1.35152,1.20984,3.4361,65.19,-0.2167,0.008,0.2247,1011.5663,0.133442,-376.114084,-376.106498,-376.105554,-376.146899,26.935,-1499.349924312,-1508.808994978,-1517.69954249,-1392.208410143
gdb_49007,O=CC12CCC1C(=O)O2,3.09581,1.39189,1.12748,2.2122,66.15,-0.2736,-0.0563,0.2172,1055.6479,0.111729,-457.78093,-457.773276,-457.772332,-457.813541,28.073,-1571.8617268071,-1580.3908291351,-1588.687753133,-1469.3004008291
gdb_125427,Cc1nc(no1)C(=O)N,4.53451,1.08452,0.87999,3.0294,65.05,-0.2631,-0.0502,0.2129,1245.7211,0.100571,-470.047832,-470.03927,-470.038326,-470.082145,29.582,-1429.8658527421,-1436.935369136,-1444.639297129,-1334.3897308831
gdb_64506,CC1(C2CO2)C2CCC12,3.3001,1.23607,1.11037,1.4816,82.2,-0.25,0.0874,0.3374,1191.5893,0.182384,-387.036701,-387.028166,-387.027222,-387.069685,33.235,-2004.68417703,-2017.9930154111,-2029.847915439,-1862.756073937
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_24003,c1cc(n2c1CC2)C#N,3.34638,1.43005,1.01483,5.2975,82.16,-0.2238,-0.0154,0.2084,1104.5674,0.115519,-379.694458,-379.687233,-379.686289,-379.72664,26.855,-1630.076364246,-1638.8752954441,-1647.172219442,-1527.397694085
gdb_4999,Cc1c(=O)[nH]ccn1,3.30999,2.3834,1.39746,3.2488,68.25,-0.2252,-0.0514,0.1738,836.2197,0.109099,-378.78996,-378.783172,-378.782227,-378.820896,25.46,-1457.176926949,-1465.360271818,-1473.064199811,-1362.587475307
gdb_13362,CC#CC1COC=N1,5.89995,1.05597,0.98551,1.7162,70.2,-0.2501,0.0178,0.2678,1194.8126,0.118995,-362.647647,-362.639537,-362.638593,-362.682486,27.184,-1516.4784099761,-1524.7213682001,-1533.018919707,-1417.960751994
gdb_66902,CC12C3C=CC1C=CC23,2.40145,2.05153,1.74848,0.2206,84.06,-0.2183,0.016,0.2342,915.6369,0.161373,-348.758036,-348.751015,-348.750071,-348.788816,29.644,-1966.837854222,-1979.3202632501,-1989.989171268,-1837.1537067371
gdb_124662,CC(C=O)C1=CN=NO1,3.47586,1.04863,0.96868,2.6786,69.09,-0.2645,-0.0582,0.2063,1219.4066,0.110623,-453.932455,-453.923958,-453.923013,-453.966913,29.447,-1506.0699181931,-1514.069402925,-1522.365699414,-1404.3074111721
gdb_8055,CC12CC(C1)C2C=O,3.3496,1.81692,1.52346,2.6558,73.2,-0.2442,-0.0262,0.218,903.646,0.153364,-347.767548,-347.760006,-347.759062,-347.799317,28.726,-1739.978918015,-1751.244587092,-1761.321126614,-1619.786471664
gdb_51684,N=C1CC(CC=O)CO1,5.19597,0.80191,0.72315,1.5668,74.38,-0.262,-0.0358,0.2262,1502.9773,0.147491,-439.116279,-439.107559,-439.106614,-439.151157,31.117,-1769.6826840391,-1780.208520005,-1790.283804509,-1648.435395059
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_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_133669,OC(C1CN1)C(F)(F)F,2.69801,1.20071,1.01276,0.7771,54.2,-0.261,0.0622,0.3232,1148.7198,0.108376,-585.417354,-585.408579,-585.407635,-585.451867,31.273,-1395.5787609821,-1403.4031707031,-1411.7000947011,-1293.9084977841
gdb_104597,NC(=O)CC1(CO)CO1,2.1842,1.46724,1.01415,3.7615,68.17,-0.2511,0.0092,0.2603,1183.3035,0.146929,-476.233117,-476.223864,-476.22292,-476.267851,34.095,-1706.323727818,-1716.514473978,-1726.590385991,-1584.7300538701
gdb_128660,Cc1c(nn(n1)C)OC,2.31107,1.49632,0.92409,1.0882,77.29,-0.2148,0.0107,0.2255,1271.8143,0.147122,-435.274613,-435.264895,-435.263951,-435.3105,32.919,-1708.163584206,-1718.0625386811,-1728.1384506941,-1587.189261641
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_81759,NC1C(O)C2OC12C#N,3.43718,1.25522,1.09077,2.4234,66.99,-0.2674,-0.012,0.2554,1087.461,0.112534,-453.902015,-453.893921,-453.892977,-453.934634,30.392,-1486.9685442331,-1495.220915092,-1503.51783909,-1384.052048161
gdb_27525,CC1=CC(=CN1)C1CO1,5.44763,0.90688,0.82249,2.6718,81.06,-0.1962,0.0398,0.2361,1408.4083,0.148183,-401.967652,-401.959094,-401.95815,-402.001436,31.558,-1813.093756659,-1823.7218765921,-1833.797788605,-1691.4159965051
gdb_51348,O=CCC1C2C3OC2C13,6.09604,0.85075,0.84191,0.9992,72.68,-0.2424,-0.027,0.2154,1347.7696,0.134505,-421.730636,-421.722995,-421.722051,-421.763994,28.483,-1676.6350220101,-1686.9500149521,-1696.4329309601,-1561.4275071551
gdb_130613,c1c(=O)cnoc(=O)n1,3.07006,1.57111,1.18168,2.4144,61.89,-0.2916,-0.1332,0.1584,956.1544,0.064582,-488.652409,-488.645349,-488.644405,-488.684584,25.19,-1194.347919844,-1199.694296524,-1205.619236502,-1117.638709648
gdb_4459,Cc1c(nc([nH]1)O)C,3.48581,1.78496,1.19804,2.0457,68.11,-0.1898,0.0558,0.2456,984.6806,0.130761,-379.981435,-379.973197,-379.972253,-380.01384,30.04,-1576.98659281,-1586.0371551171,-1594.927702629,-1469.9479901171
gdb_75600,CC1=CCCCOCC1,2.25555,1.49136,1.04999,1.0455,88.51,-0.2254,0.0283,0.2538,1250.1429,0.207166,-388.299422,-388.290447,-388.289503,-388.332611,35.231,-2169.2013491051,-2184.0111890141,-2197.052081052,-2014.0309235851
gdb_107190,COC12CC1C1C2N1C,3.39355,1.18893,1.04304,1.0061,80.21,-0.202,0.0761,0.2781,1238.28,0.168889,-403.039005,-403.030226,-403.029282,-403.072177,33.855,-1857.525786422,-1869.7923323541,-1881.054236377,-1722.0930289881
gdb_33062,c1c(oc(=O)[nH]1)CCO,4.45474,0.82521,0.72941,3.6492,68.08,-0.2151,0.0216,0.2367,1486.171,0.124407,-475.07367,-475.064994,-475.06405,-475.107899,31.109,-1606.6119202091,-1615.3876335741,-1624.2775535771,-1498.072315988
gdb_102355,CCC(CC)(C=O)C#N,1.79773,1.4733,1.09333,2.2734,79.27,-0.2736,-0.051,0.2226,1246.2973,0.167648,-403.181017,-403.170217,-403.169272,-403.217583,37.555,-1946.6395945301,-1957.6379447731,-1968.899221287,-1813.3366026421
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_113098,CCC1CC(C1)NC=O,3.9276,0.71888,0.69043,3.6954,85.17,-0.2475,0.0321,0.2796,1730.2943,0.19415,-404.373277,-404.363425,-404.362481,-404.409174,35.878,-2066.941854956,-2080.3121892191,-2092.760085252,-1919.8480977751
gdb_56358,C(CN=C(C#N)N)C=O,5.26422,0.64385,0.608,2.768,76.28,-0.2575,-0.0499,0.2076,1733.1427,0.122175,-434.080586,-434.070715,-434.069771,-434.117019,33.656,-1586.752515377,-1594.778355487,-1603.66827549,-1479.491774498
gdb_103767,CC1(CO)OC11CCC1,3.16723,1.11549,0.9784,2.109,78.86,-0.256,0.0696,0.3256,1297.7209,0.180777,-424.201814,-424.192265,-424.19132,-424.236239,35.86,-1971.6182177841,-1984.2901345301,-1996.144407049,-1830.338331488
gdb_106964,CCC12CC(C)(C)C1O2,3.36506,1.05153,0.98578,1.7326,85.98,-0.2425,0.0864,0.3288,1371.1194,0.20341,-388.273798,-388.263894,-388.26295,-388.308126,37.971,-2153.1220584891,-2167.3489425371,-2180.389834575,-1998.6663657201
gdb_83348,CC12OCC(C=C1)C2O,2.16481,2.04576,1.60366,1.6371,74.82,-0.2324,-0.0022,0.2302,949.1397,0.160148,-423.026368,-423.018688,-423.017744,-423.057791,31.575,-1861.8668936841,-1873.934519263,-1884.603427281,-1732.074187142
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_125699,CC1=NOC(=C1)C1CN1,5.79878,0.95113,0.87264,2.4859,77.92,-0.2377,-0.0128,0.225,1339.3316,0.136903,-417.9857,-417.97757,-417.976626,-418.018989,29.79,-1675.814867747,-1685.822381279,-1695.305297287,-1560.203864605
gdb_48644,O=CC12CC(OC1)C2=O,2.60662,1.58373,1.28355,3.0618,66.71,-0.2439,-0.0515,0.1923,990.6298,0.111835,-457.748618,-457.741058,-457.740113,-457.781083,27.935,-1551.5856559991,-1560.1737441731,-1568.4700406621,-1448.932713707
gdb_107108,OCC12CC1C(O2)C=O,2.99535,1.20173,1.01905,3.3547,69.1,-0.2447,-0.0318,0.2128,1186.6607,0.133602,-458.912179,-458.903448,-458.902503,-458.94636,31.599,-1653.8790356341,-1663.5094162571,-1672.991704756,-1538.9319370141
gdb_11274,CC1CNC(=N1)C#N,5.26532,1.3467,1.12837,4.8916,69.27,-0.246,-0.0474,0.1986,1026.6024,0.120451,-358.869644,-358.862163,-358.861219,-358.901535,27.168,-1494.90841561,-1503.545449486,-1511.843000993,-1394.1806709301
gdb_59986,CC(O)CC(O)C(C)C,3.08008,0.79554,0.73549,2.5858,85.75,-0.249,0.0582,0.3073,1712.6935,0.226354,-426.640341,-426.628903,-426.627959,-426.67683,42.558,-2246.112617199,-2261.1533804201,-2275.380264468,-2079.3859859351
gdb_66022,CC1(CNC1C#N)C#C,2.36265,1.33267,1.1229,4.3115,79.1,-0.2567,0.003,0.2596,1151.5851,0.1349,-380.8255,-380.816488,-380.815544,-380.859066,33.53,-1711.96377871,-1721.418456813,-1730.901372821,-1596.782619233
gdb_114841,COC1OC2CCC1C2,3.06294,1.39533,1.32573,0.8042,77.7,-0.2451,0.0885,0.3337,1091.59,0.185243,-424.23966,-424.231815,-424.23087,-424.272012,31.054,-1995.3669233981,-2009.10811548,-2020.962387999,-1852.786210945
gdb_123625,C1C2N1CC1=NOC=C21,4.15542,1.55334,1.23298,2.6678,70.38,-0.2386,-0.0174,0.2212,957.7036,0.115762,-416.767118,-416.760995,-416.760051,-416.797547,24.801,-1538.995315423,-1548.48513403,-1556.782058028,-1434.960598313
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_86066,CC1CC(C)=C(C1)C#N,2.74878,1.16231,0.84694,4.6698,89.12,-0.2477,-0.0319,0.2158,1381.4805,0.171019,-366.067193,-366.057891,-366.056947,-366.101254,34.441,-2011.889862877,-2023.8288491111,-2035.090753134,-1877.2709846161
gdb_62040,CC(COC1CC1)C#N,4.28705,0.71398,0.66848,3.8047,80.64,-0.2628,0.0359,0.2987,1704.3076,0.169322,-403.142567,-403.132669,-403.131725,-403.178568,35.28,-1922.5118734801,-1934.0762368411,-1945.338140864,-1788.854339007
gdb_87526,CN1CC11C2CC1OC2,3.3791,1.39469,1.28996,2.1056,79.21,-0.2208,0.0869,0.3077,1070.8311,0.171989,-403.083754,-403.076029,-403.075085,-403.115646,30.98,-1885.606186663,-1898.5341270811,-1909.796031104,-1749.3702177091
gdb_8016,CC12CCC1C(=O)N2,3.35583,2.00627,1.54365,3.8927,68.46,-0.2392,0.0303,0.2696,866.0097,0.142725,-363.879023,-363.871691,-363.870747,-363.910351,28.341,-1661.3263124461,-1671.8345781601,-1681.318121677,-1547.2345085931
gdb_95028,OC1CCC2C3NC3C12,2.62176,1.84394,1.44673,3.2637,76.85,-0.2308,0.0664,0.2972,973.2953,0.174601,-403.110614,-403.103588,-403.102644,-403.141731,29.757,-1902.4610784031,-1915.8276476121,-1927.089551635,-1765.738789974
gdb_11338,CCC1=CC(=N)OC1,5.4006,1.23464,1.0836,3.9689,74.83,-0.2386,-0.0234,0.2152,1111.5482,0.143074,-363.896779,-363.889015,-363.888071,-363.929365,28.445,-1672.46836225,-1682.705544076,-1692.189087593,-1559.1659647191
gdb_52904,CC#CC1(CC1)CC=O,2.03049,1.0404,0.7585,2.9559,86.06,-0.2313,-0.0183,0.213,1544.3664,0.155907,-385.865347,-385.854993,-385.854049,-385.902709,35.688,-1897.5006197581,-1907.8909137801,-1918.559821798,-1771.6907128391
gdb_74571,NC1=NC2C(O1)C2C=O,3.09754,1.28317,1.14443,4.4234,67.35,-0.2299,-0.0183,0.2116,1081.072,0.113214,-453.952489,-453.944796,-453.943852,-453.984991,28.875,-1518.641433499,-1527.145435467,-1535.442359465,-1415.651518874
gdb_90695,CC1CC2C1C=CC2=O,3.47357,1.29932,1.04227,3.6855,82.02,-0.2316,-0.043,0.1885,1170.7955,0.160381,-385.921087,-385.913134,-385.91219,-385.95422,30.634,-1932.4779714181,-1944.3749145491,-1955.043822567,-1804.0143289381
gdb_91651,CC1CC2OC1C2(C)C,2.44621,1.57732,1.30564,1.6351,84.52,-0.2406,0.0832,0.3238,1126.1797,0.206102,-388.277256,-388.268387,-388.267443,-388.309861,35.811,-2155.2919846111,-2170.1683404741,-2183.209232512,-1999.7550938351
gdb_70078,CC12NC1C=CC1NC21,2.60573,1.81466,1.35461,2.6573,80.66,-0.2278,0.0089,0.2367,1008.3141,0.161706,-382.028334,-382.020878,-382.019934,-382.059737,30.616,-1838.901319302,-1851.109506897,-1861.778414915,-1708.991896086
gdb_85824,CC1CC(O)(C#C)C1O,2.044,1.4495,1.33452,1.3088,77.0,-0.2467,0.0285,0.2752,1116.8754,0.155912,-422.976654,-422.966728,-422.965784,-423.010792,37.379,-1830.6709112581,-1841.329151623,-1851.998059641,-1702.581891651
gdb_10704,CC(=O)C1(CO)CN1,2.42105,2.1198,1.38942,1.7717,64.74,-0.2566,-0.025,0.2316,933.0787,0.141273,-400.991468,-400.982971,-400.982027,-401.024513,30.944,-1595.2107091881,-1604.987299408,-1614.470842925,-1481.940314616
gdb_116688,COC=NC12CN(C1)C2,5.19603,0.78194,0.76112,3.7065,81.77,-0.2314,0.0085,0.2399,1553.5634,0.159119,-419.117755,-419.109021,-419.108077,-419.152539,31.55,-1758.337948828,-1769.743552412,-1780.41246043,-1630.294109869
gdb_100802,CC(CO)C(O)CC#C,3.88563,0.72752,0.70197,0.8584,81.05,-0.2555,0.0489,0.3044,1666.613,0.178474,-424.185049,-424.173746,-424.172802,-424.221749,40.425,-1961.098029399,-1972.669295359,-1984.524195387,-1821.245726078
gdb_43147,O=C1C2COC1C1CC21,2.39437,2.10602,1.67892,2.7768,70.22,-0.2307,-0.0238,0.2069,879.4372,0.138584,-421.820584,-421.81402,-421.813076,-421.851294,26.96,-1733.0782015421,-1744.069021677,-1753.551937685,-1616.209042855
gdb_34390,N#CC12OCC1CC=C2,2.65659,1.63179,1.31809,4.9205,73.96,-0.2667,-0.0231,0.2435,996.3953,0.125761,-400.750952,-400.743621,-400.742677,-400.782937,27.953,-1677.455176273,-1687.076144261,-1695.966064264,-1568.0194892
gdb_56291,CC(=O)COCCC#N,7.26958,0.52611,0.49676,4.3055,74.92,-0.2571,-0.0219,0.2352,2110.0052,0.143877,-439.106931,-439.096346,-439.095402,-439.144989,34.838,-1763.816729907,-1773.172261588,-1783.248173601,-1644.5649195471
gdb_124876,CC1(CN1)C1=CN=NO1,3.73816,1.25286,1.05468,4.7584,71.67,-0.2578,-0.0343,0.2235,1124.7671,0.124122,-434.021813,-434.013903,-434.012958,-434.054743,29.347,-1549.87192892,-1559.1283141791,-1568.017606673,-1440.413024014
gdb_86918,CC1CC(OC=N)C1=O,3.71943,0.94477,0.8241,3.8732,75.9,-0.2415,-0.0388,0.2027,1417.6509,0.145492,-439.087728,-439.078247,-439.077303,-439.123143,33.147,-1751.7666745801,-1761.814976197,-1771.89088821,-1630.8563579331
gdb_15166,C1CN1CC#CCO,4.53976,0.91987,0.85715,0.9441,72.93,-0.2381,0.0293,0.2674,1360.4361,0.141072,-363.786488,-363.777577,-363.776632,-363.821636,30.869,-1603.2597671311,-1612.7771961341,-1622.260112142,-1491.5650476581
gdb_58520,CC(O)C1(O)CC2CC12,2.69096,1.29455,1.22672,2.1427,77.61,-0.2455,0.0596,0.3051,1156.9173,0.181338,-424.194374,-424.185259,-424.184315,-424.227594,36.097,-1966.949550824,-1979.893806476,-1991.7487065041,-1824.913516183
gdb_75373,CC1=CCC2COC2C1,3.40981,1.2637,0.99827,1.6315,83.88,-0.232,0.0241,0.2561,1235.7067,0.184175,-387.092473,-387.084179,-387.083234,-387.125704,32.043,-2039.681608978,-2053.1416770281,-2064.995949547,-1897.9085006081
gdb_109852,OCC1C(O)C1CC=O,2.02901,1.60817,1.34222,3.4968,71.65,-0.245,-0.0273,0.2178,1067.5572,0.158756,-460.143272,-460.134385,-460.133441,-460.17678,33.419,-1798.5493530571,-1809.8589477641,-1820.5278557821,-1669.8089791081
gdb_69935,CC12CC1C1CCC1=C2,3.75983,1.34692,1.17022,0.3579,89.32,-0.2159,0.0202,0.2362,1137.9603,0.184097,-349.929889,-349.922119,-349.921175,-349.961573,32.052,-2074.334538485,-2088.1240487601,-2099.978948788,-1931.846697364
gdb_54597,NC(=O)C12CNC1CO2,2.77642,1.58692,1.20069,2.0302,68.31,-0.2306,0.0118,0.2424,1037.3484,0.137025,-455.127617,-455.119504,-455.11856,-455.160506,30.758,-1628.193209737,-1638.2107634131,-1647.693679421,-1512.075179323
gdb_22706,CCC12CC(O1)C2=NO,2.37057,1.38422,1.04582,1.5302,76.67,-0.2426,0.0129,0.2555,1200.1848,0.145357,-438.966841,-438.957927,-438.956983,-439.000619,33.239,-1675.9089940971,-1686.313093317,-1696.38900533,-1553.971445217
gdb_28288,CC1=Cn2cccc2C1,4.93431,1.23378,0.99915,1.9378,88.09,-0.1947,0.0033,0.198,1183.017,0.149866,-364.865753,-364.858271,-364.857327,-364.897416,29.695,-1885.827069831,-1897.1310169571,-1907.20692897,-1763.07438676
gdb_101315,OCC(O)C1NC1C=O,3.24185,0.86178,0.74995,3.7867,70.09,-0.2475,-0.0264,0.2211,1492.7897,0.145852,-476.188368,-476.178765,-476.177821,-476.223983,34.289,-1678.2433275771,-1688.214445587,-1698.2903576,-1557.202489058
gdb_60748,CC(C=O)C(=O)CC#C,2.00925,1.23698,1.07834,2.7448,74.68,-0.2516,-0.0401,0.2116,1239.5552,0.130922,-421.819633,-421.809424,-421.80848,-421.856313,35.26,-1732.4814404831,-1741.184990313,-1750.667906321,-1619.358510526
gdb_84983,OC1CC(=O)C(=C1)C#N,2.93723,1.23438,0.90458,6.1838,72.0,-0.2686,-0.0863,0.1823,1201.2576,0.100634,-436.72697,-436.718844,-436.7179,-436.760241,29.268,-1526.0730225861,-1533.417387922,-1541.121315915,-1430.559250187
gdb_55644,CC(N)(CC(N)=O)C#N,2.9711,1.02311,0.93188,4.5079,73.4,-0.2493,0.0114,0.2607,1294.8287,0.147155,-435.314608,-435.304743,-435.303799,-435.349381,36.345,-1733.260806661,-1743.067517313,-1753.1434293261,-1611.58743907
gdb_34034,N#CC12CC1CCCC2,2.96144,1.29028,1.11093,4.511,83.1,-0.2744,0.0366,0.311,1167.908,0.174032,-366.040645,-366.032669,-366.031725,-366.072983,31.553,-1995.230753945,-2008.0018171131,-2019.263721136,-1859.530677677
gdb_64550,OC1(C=O)C2OC(=N)C12,4.37833,1.10754,1.07503,2.8228,67.15,-0.2618,-0.0616,0.2003,1106.6313,0.098971,-473.787375,-473.779626,-473.778681,-473.81983,28.944,-1427.3018509681,-1434.882159688,-1442.585460172,-1331.0200075531
gdb_91317,CC1(C)OC2CC(O)C12,2.54079,1.50355,1.22138,0.7428,77.66,-0.2416,0.0615,0.3031,1120.139,0.181242,-424.197384,-424.188403,-424.187458,-424.230539,35.336,-1968.8383529141,-1981.866694772,-1993.720967291,-1826.7615301881
gdb_6616,CC(C)(C)C1COC1,3.24184,1.4907,1.3714,1.9104,76.95,-0.2415,0.0673,0.3088,1048.0003,0.198969,-350.190627,-350.181385,-350.180441,-350.224274,34.645,-2004.7795583981,-2018.532673151,-2030.981196693,-1859.023650405
gdb_71934,OC12CN3CC(C=C1)C23,2.82941,1.98941,1.48478,2.5252,75.2,-0.2077,0.0018,0.2094,913.4579,0.149826,-401.905104,-401.898322,-401.897378,-401.935746,28.608,-1773.844323727,-1785.586899644,-1795.662811657,-1650.194930295
gdb_17116,OCC1OC2CC1C2,4.65217,1.55212,1.46976,2.7941,67.06,-0.2432,0.0825,0.3257,912.6061,0.155925,-384.912006,-384.905187,-384.904243,-384.943033,27.191,-1693.9517603741,-1705.6704909491,-1715.747030471,-1573.0376786731
gdb_5893,CCOCC(C)(C)O,4.09996,0.98436,0.96461,2.1838,75.79,-0.2544,0.0785,0.333,1366.5572,0.19685,-387.347303,-387.336872,-387.335927,-387.382548,37.738,-1966.4193057191,-1979.4256847621,-1991.873580795,-1821.410133436
gdb_10347,CCN(CC)C(=O)N,2.13257,1.94499,1.15218,3.6309,72.43,-0.2278,0.0537,0.2815,1107.4808,0.176802,-382.366925,-382.357237,-382.356293,-382.401553,34.89,-1818.199797392,-1829.894682625,-1841.157214157,-1685.814223662
gdb_118868,CC1(CCO)CN2CC12,3.51673,0.93891,0.86608,2.5773,81.63,-0.2299,0.076,0.3059,1423.2686,0.19362,-404.294029,-404.284564,-404.28362,-404.328197,35.99,-2017.2130217241,-2030.82620197,-2043.274098003,-1869.034301482
gdb_78606,CC1C2C3C1C2(C)N3C,3.06324,1.38694,1.14145,1.1319,87.09,-0.206,0.0915,0.2975,1187.7789,0.19294,-367.125574,-367.116706,-367.115762,-367.158311,35.017,-2048.181845892,-2062.1702765201,-2074.618172553,-1899.3611839431
gdb_100665,CCC(O)C(C)(O)C=O,2.14326,1.21318,1.11282,1.874,74.93,-0.2491,-0.0385,0.2106,1272.2831,0.179111,-461.378967,-461.368409,-461.367465,-461.414097,38.951,-1946.1074668981,-1958.145599554,-1970.000499582,-1805.0139507751
gdb_29590,Cc1c[nH]cc1CC#N,2.88974,1.2264,0.96584,5.2291,78.94,-0.2151,0.0293,0.2443,1218.4691,0.137047,-380.930426,-380.921708,-380.920764,-380.964449,31.809,-1777.805788044,-1787.4449537931,-1796.927869801,-1662.91140018
gdb_90390,CC1OC2C(C#C)C12C,2.15508,1.52383,1.28318,2.0166,82.49,-0.2281,0.0468,0.2749,1118.7389,0.156549,-385.82001,-385.810812,-385.809868,-385.853364,35.014,-1869.0512442251,-1880.166938651,-1890.835846669,-1740.726281234
gdb_19472,COC1C2NC1C=C2,4.76735,1.57947,1.53131,2.0064,69.32,-0.2155,0.0057,0.2212,896.9975,0.143403,-363.792857,-363.785903,-363.784959,-363.82411,26.798,-1607.2563719521,-1618.001836068,-1627.485379585,-1493.117504924
gdb_45584,O=C1CC2CCCOC12,2.58705,1.60825,1.2649,3.1746,74.65,-0.2275,-0.0222,0.2054,1051.511,0.161037,-423.03902,-423.031449,-423.030504,-423.071143,29.922,-1869.8061375521,-1881.9421616121,-1892.610442121,-1740.4526873101
gdb_37576,C1OC2C3C4OC3C24O1,4.06937,1.67046,1.44045,1.7934,63.9,-0.2409,0.0578,0.2987,878.9127,0.112884,-457.620988,-457.614788,-457.613844,-457.651584,24.936,-1471.4966823291,-1480.938182743,-1489.235106741,-1367.670925716
gdb_100369,CC(CO)(OC=O)C#N,2.56284,1.1068,0.95272,2.6486,66.72,-0.2926,-0.0184,0.2742,1257.3136,0.120768,-475.045862,-475.035959,-475.035015,-475.080912,34.319,-1589.1621499371,-1597.167909759,-1606.057829762,-1481.1377306051
gdb_65385,OC1(CC1C1CC1)C=O,3.37673,0.94522,0.90098,2.4153,79.85,-0.2416,-0.0289,0.2127,1373.107,0.157373,-423.009352,-423.000296,-422.999352,-423.04372,33.91,-1851.18920054,-1862.3933737351,-1873.062281753,-1723.2445080031
gdb_21501,c1c[nH]nc1C(=O)N,5.16763,1.62683,1.23731,4.3567,60.87,-0.2437,-0.014,0.2297,896.9774,0.098118,-394.840773,-394.833701,-394.832756,-394.872438,25.554,-1340.458370422,-1347.574322482,-1354.68525447,-1252.703746808
gdb_52667,CC#CC(C)C(O)C=O,3.24551,0.8155,0.67627,2.3483,82.43,-0.2449,-0.0428,0.2021,1658.946,0.155064,-423.010928,-423.000002,-422.999058,-423.048908,37.339,-1852.178154724,-1862.2088860891,-1872.877794107,-1726.5000246951
gdb_93696,CC1COC(C)(C)CO1,3.11325,1.17617,1.09066,0.0778,82.16,-0.2301,0.0879,0.318,1268.5898,0.204816,-425.442399,-425.432828,-425.431884,-425.475893,37.383,-2122.2448506351,-2136.680067671,-2149.720959709,-1967.009791688
gdb_126026,CC1COC2=C1NN=C2,3.03414,1.60472,1.10088,3.5927,74.22,-0.2002,0.0198,0.22,1073.8754,0.13908,-418.013566,-418.006055,-418.005111,-418.045718,28.65,-1693.3010335411,-1703.696975144,-1713.179891152,-1576.9765526661
gdb_64350,CC1(O)CCOC(=O)C1,2.6258,1.39626,1.13072,4.4183,71.44,-0.2564,0.0152,0.2715,1136.9436,0.158798,-460.21312,-460.20431,-460.203365,-460.246395,33.696,-1842.3796016891,-1853.7375145891,-1864.4057950981,-1713.4930181431
gdb_77124,OC1C(NC11CC1)C=O,2.66025,1.29949,1.01546,1.6522,74.05,-0.2258,-0.0319,0.1939,1192.5042,0.146396,-439.048563,-439.039833,-439.038889,-439.082515,32.547,-1727.190284595,-1737.7098454711,-1747.785757484,-1605.361922281
gdb_104794,COC1(CO)CC2OC12,2.40212,1.53957,1.14296,1.4607,70.66,-0.2503,0.0666,0.3168,1113.7458,0.157226,-460.099882,-460.090828,-460.089883,-460.133796,33.574,-1771.3217375471,-1782.526538251,-1793.19481876,-1642.836132252
gdb_127129,Cc1c[nH]nc1N(C)C,2.47582,1.51095,1.00879,1.5589,83.02,-0.1891,0.0363,0.2253,1219.1365,0.171652,-399.343989,-399.334535,-399.33359,-399.378043,34.875,-1888.030881439,-1899.873231287,-1911.134507801,-1752.791396777
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_79736,CC12CC3NC3C1C2O,2.50365,1.73581,1.38853,3.4665,77.62,-0.2171,0.0631,0.2802,1021.5698,0.172666,-403.118499,-403.110773,-403.109828,-403.150154,31.788,-1907.408986868,-1920.3362997771,-1931.597576291,-1771.024298281
gdb_45349,O=C1CC2NCC(=O)C12,2.40535,1.7835,1.17109,4.2376,69.75,-0.2323,-0.0498,0.1825,1023.0638,0.124732,-437.904327,-437.89683,-437.895886,-437.936931,28.536,-1637.0235163851,-1646.53969037,-1655.429610373,-1527.720233711
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_8934,CC(CO)C(O)C=O,4.29598,1.09697,1.0282,0.9051,64.86,-0.2644,-0.04,0.2244,1167.1064,0.150821,-422.080414,-422.070916,-422.069972,-422.114725,33.546,-1662.9534432831,-1672.990449738,-1683.06698926,-1543.844077466
gdb_122043,OCCCC(C=O)C#N,2.40469,0.7887,0.61812,2.9595,73.49,-0.2746,-0.052,0.2226,1732.0403,0.144788,-439.099949,-439.089534,-439.088589,-439.137034,35.006,-1759.4354620691,-1768.8976702801,-1778.972954784,-1639.5730854521
gdb_35963,C#CC1CCOCCO1,3.16396,1.20213,0.93571,0.8773,78.31,-0.2472,0.0392,0.2863,1252.126,0.159048,-422.977072,-422.968418,-422.967474,-423.010525,32.802,-1830.9332100201,-1842.389641833,-1853.058549851,-1702.414346748
gdb_109459,OCC1C(=N)OC11CC1,2.67118,1.35134,0.99722,3.0094,73.92,-0.2574,0.0169,0.2743,1196.1476,0.147306,-439.062884,-439.054413,-439.053469,-439.096132,32.117,-1736.176840984,-1746.8589266911,-1756.934838704,-1613.9067123341
gdb_41234,C1OC2C3C4CC12CC34,3.27079,1.83866,1.72252,1.947,76.98,-0.2435,0.076,0.3195,877.6401,0.163506,-385.843213,-385.837217,-385.836273,-385.87309,26.653,-1883.611335552,-1896.7363137961,-1907.405221814,-1753.104523768
gdb_72353,CC12CC=CC1C2C=O,2.26971,1.49808,1.17621,3.4567,81.84,-0.2271,-0.018,0.2092,1131.7491,0.158948,-385.902671,-385.894323,-385.893379,-385.935481,32.092,-1920.9217656741,-1932.5708427501,-1943.239750768,-1792.2554377871
gdb_15217,CN1C(C=O)C1C#C,2.5781,2.06916,1.66556,1.3708,69.66,-0.236,-0.0421,0.1939,852.2126,0.11589,-362.597124,-362.58875,-362.587806,-362.629787,29.841,-1484.774772769,-1492.852068617,-1501.149620124,-1384.891655203
gdb_133479,c1nc(no1)C(F)(F)F,3.64261,1.2436,1.10702,2.5524,44.97,-0.3267,-0.0553,0.2714,995.6387,0.051413,-599.098301,-599.091489,-599.090545,-599.130964,23.649,-1047.451200489,-1052.0640191481,-1057.3959631211,-977.739343152
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_112772,CCN1CC(C)C1C#N,2.254,1.23783,0.90019,4.2698,84.33,-0.2359,0.0164,0.2523,1372.8688,0.181855,-383.269007,-383.259218,-383.258274,-383.303871,35.583,-1989.583172945,-2002.104487531,-2013.959387559,-1848.4745966061
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_35769,N#CC1OCC2CC1O2,3.18225,1.5204,1.36362,5.0264,67.86,-0.2604,0.0157,0.276,966.3905,0.126207,-437.869199,-437.862144,-437.8612,-437.900812,27.262,-1614.980380233,-1624.773913196,-1633.663833199,-1505.05523614
gdb_93380,CN1CCC(=O)C2CC12,2.92623,1.41481,1.05515,3.2617,80.59,-0.2118,-0.012,0.1998,1167.5249,0.171887,-403.151925,-403.143582,-403.142638,-403.185021,32.257,-1928.384102702,-1940.924242558,-1952.186146581,-1792.903654584
gdb_12572,OC1CCOCOC1,3.14057,1.86915,1.28091,0.9449,63.61,-0.2548,0.0685,0.3233,947.9206,0.155217,-422.065471,-422.057794,-422.05685,-422.097461,28.937,-1653.5765762961,-1664.7562766401,-1674.832816162,-1533.01076209
gdb_65806,CC1(CCC#N)CCO1,3.4801,0.8476,0.79001,4.7834,79.63,-0.2591,0.0397,0.2988,1499.1993,0.169961,-403.15698,-403.147389,-403.146445,-403.192298,34.551,-1931.556160697,-1943.313169321,-1954.575073344,-1797.4700375771
gdb_82969,OC1C2CN3CC=C1C23,3.09079,1.78354,1.49824,1.8496,76.38,-0.2054,-0.0095,0.1958,922.2005,0.149565,-401.866564,-401.859539,-401.858595,-401.897701,28.574,-1749.660126867,-1761.250218097,-1771.32613011,-1626.32135039
gdb_23963,c1nc(c(o1)C#N)C#N,2.08322,1.90558,0.99522,4.9567,67.73,-0.2963,-0.1023,0.194,1042.9018,0.055825,-430.511787,-430.504929,-430.503985,-430.543663,23.988,-1230.853883428,-1235.439091691,-1240.771035664,-1160.846469352
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_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_84230,CC1C=C2CC3N1C23C,2.84939,1.61192,1.39408,0.6479,85.87,-0.206,-0.0403,0.1657,1043.0311,0.17011,-365.899411,-365.891235,-365.89029,-365.931543,32.626,-1906.605147839,-1919.2507092071,-1930.511985721,-1770.7758047171
gdb_111472,CCN1C2CC2OC1=O,2.40009,1.69232,1.14229,4.7296,71.69,-0.2368,0.0555,0.2922,1095.281,0.148278,-439.118784,-439.110569,-439.109625,-439.152281,30.627,-1771.254594084,-1782.0973220951,-1792.173234108,-1649.1407151751
gdb_44130,O=C1NC2C(O1)C2C#C,2.59186,1.71846,1.35969,4.4854,66.79,-0.2479,0.0276,0.2754,946.3361,0.101185,-436.677298,-436.669948,-436.669003,-436.70926,28.173,-1494.903395538,-1502.734707858,-1510.438008342,-1398.568213858
gdb_11680,N=C1CC2(CN12)C#N,5.52249,1.48024,1.34372,4.2727,65.87,-0.2716,-0.0282,0.2434,885.4323,0.096226,-357.608897,-357.602236,-357.601292,-357.639778,24.934,-1331.629946301,-1339.004432069,-1346.115991566,-1243.639379303
gdb_129049,N=C1C=CON=C1C=O,2.73559,1.58766,1.00461,5.2809,70.25,-0.255,-0.0922,0.1628,1074.3521,0.089022,-452.716851,-452.709335,-452.70839,-452.750081,26.866,-1371.119087671,-1377.957053244,-1385.067357723,-1281.95696137
gdb_109174,CCC1=CCC(C)CC1,3.68359,0.89137,0.7876,0.2055,96.1,-0.2251,0.0349,0.2601,1601.4536,0.229935,-352.393623,-352.383811,-352.382867,-352.428174,37.797,-2364.646557263,-2380.7089051361,-2394.935789184,-2197.2158609011
gdb_96372,CC1OCOCC11CC1,2.30278,1.74543,1.15222,1.7574,78.21,-0.2569,0.0856,0.3425,1120.9641,0.183719,-424.217741,-424.209459,-424.208515,-424.250239,32.902,-1981.612553627,-1995.079524276,-2006.934424304,-1839.123457488
gdb_4252,N=C1OC(=O)NC=N1,4.05236,2.12156,1.39252,3.9379,56.4,-0.2732,-0.0598,0.2134,788.7318,0.07427,-430.782444,-430.776268,-430.775324,-430.813289,22.374,-1167.523165112,-1173.423632239,-1179.349199726,-1092.368922218
gdb_111642,COC1C2CC=CCC12,2.42582,1.44496,1.34134,1.1081,83.26,-0.2234,0.0423,0.2657,1119.2109,0.183668,-387.077183,-387.068552,-387.067608,-387.110683,32.706,-2030.086996368,-2043.335593885,-2055.190493913,-1888.4826879191
gdb_63808,CC1(C)CC2C3OC2C13,3.21284,1.39995,1.37067,2.1518,80.81,-0.2252,0.0686,0.2939,1065.1785,0.182791,-387.04046,-387.032586,-387.031642,-387.072279,32.331,-2007.0429833611,-2020.7666051911,-2032.621505219,-1864.3838322831
gdb_131991,c1c(noc1N(=O)=O)O,4.88607,1.10144,0.89882,3.7993,58.6,-0.2918,-0.111,0.1808,1145.4027,0.065232,-525.71922,-525.712231,-525.711287,-525.751338,25.129,-1099.59657088,-1104.98687319,-1110.911813168,-1022.595568999
gdb_108702,CCC1=C2CCC2OC1,2.97493,1.23765,0.951,1.6628,87.5,-0.2192,0.0137,0.2329,1304.3285,0.183065,-387.069739,-387.061055,-387.060111,-387.103467,32.862,-2025.4158193721,-2038.6311589121,-2050.48605894,-1883.9545829751
gdb_63704,CC1(O)CC2(O)COC12,2.55559,1.56713,1.21126,1.3474,70.9,-0.2375,0.0603,0.2978,1076.4483,0.15707,-460.126187,-460.117321,-460.116377,-460.159305,34.523,-1787.8283617921,-1799.1511341881,-1809.8200422061,-1658.8432593331
gdb_60951,CC(C=O)C1CC(=N)O1,2.57347,1.25337,1.02898,3.8287,73.48,-0.2581,-0.0381,0.22,1215.5151,0.145653,-439.096303,-439.087122,-439.086178,-439.131119,32.807,-1757.1475642551,-1767.3841185721,-1777.460030585,-1635.8613697171
gdb_93725,CN1CCC(N)(C1)C#N,2.40842,1.40554,1.15042,2.4372,79.0,-0.2236,0.0299,0.2535,1157.2997,0.172656,-399.331705,-399.322578,-399.321634,-399.365749,34.441,-1880.322560883,-1892.3701061741,-1903.632010197,-1745.076801131
gdb_85575,CC1NC(=O)COC1=O,2.8068,1.42072,1.08582,2.6894,65.6,-0.2616,-0.0062,0.2554,1095.7444,0.124799,-475.092064,-475.083712,-475.082768,-475.125703,30.245,-1618.154320755,-1627.133347036,-1636.023267039,-1509.244486224
gdb_123854,C1CC2C1N1N=CC=C21,3.93416,1.57257,1.34647,2.98,78.06,-0.2334,0.0243,0.2578,965.4912,0.139942,-380.84066,-380.83416,-380.833216,-380.871721,25.922,-1721.47681515,-1732.507795861,-1741.990711869,-1604.723745628
gdb_48163,C1CC1CNC(=N)C=O,5.30903,0.65485,0.60086,3.9796,80.42,-0.2361,-0.0663,0.1698,1814.8648,0.158479,-419.203446,-419.193826,-419.192882,-419.239383,34.183,-1812.109822547,-1822.959453157,-1833.628361175,-1684.789501465
gdb_26780,Cc1cc(oc1N)C#N,3.67559,1.11582,0.86129,6.3835,81.37,-0.2052,-0.0248,0.1804,1274.2522,0.112826,-416.859114,-416.850364,-416.84942,-416.893136,31.21,-1596.723633387,-1604.564985851,-1612.861909849,-1494.9435561141
gdb_15408,CCOC1CC1C=O,2.99485,1.32292,1.00801,2.9797,70.69,-0.2411,-0.0168,0.2243,1187.1304,0.151465,-384.930611,-384.921777,-384.920832,-384.964818,31.17,-1705.6265653191,-1716.080865259,-1726.156777272,-1586.707962238
gdb_15805,CCNC(=O)C1CC1,5.56091,1.00251,0.97246,3.3326,74.55,-0.2428,0.0351,0.2779,1290.4053,0.165346,-365.092764,-365.083742,-365.082797,-365.128199,32.037,-1795.108093701,-1806.332974693,-1817.001882711,-1670.222507539
gdb_48298,O=CC(OCC#N)C#N,3.18582,0.86261,0.70425,2.9778,64.57,-0.3002,-0.0714,0.2288,1468.0382,0.085829,-452.741402,-452.732039,-452.731095,-452.777576,30.285,-1386.5250611301,-1392.20401758,-1399.314949568,-1299.210321325
gdb_101322,CCC(C)C1CC1CO,3.01555,0.76273,0.71069,1.3035,89.95,-0.2572,0.078,0.3352,1752.5716,0.227038,-389.479423,-389.468178,-389.467234,-389.516329,40.917,-2281.8109767001,-2296.9734766671,-2311.200360715,-2115.6020403611
gdb_26861,CC1=C(N)N=CC(=N)O1,2.96487,1.48535,0.99855,2.9677,81.11,-0.1974,-0.0653,0.1321,1141.1223,0.124616,-434.089769,-434.08131,-434.080365,-434.122859,31.426,-1592.514930524,-1601.426813342,-1610.316105836,-1483.156427058
gdb_22071,CC1C(CC1(C)O)=NO,2.54162,1.15678,0.97535,1.6329,79.38,-0.2402,0.011,0.2512,1295.0422,0.167435,-440.240031,-440.229957,-440.229013,-440.274583,37.885,-1846.9955578931,-1858.4488521611,-1869.7107561841,-1712.1727392071
gdb_107131,CCC12NC1C1(O)CC21,2.74085,1.30933,1.14611,1.0825,78.91,-0.2039,0.0756,0.2795,1178.2617,0.169674,-403.060928,-403.052161,-403.051217,-403.094075,34.516,-1871.282666229,-1883.5567422691,-1894.818646292,-1735.83422107
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_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_36757,C#CC#CCOCC#N,6.59287,0.49607,0.46404,4.4052,86.48,-0.258,-0.041,0.217,2171.555,0.097725,-399.480525,-399.47097,-399.470026,-399.516334,32.323,-1508.1024198441,-1514.5507023281,-1522.254630321,-1414.437288959
gdb_62464,OC1(C#N)C2CCOC12,3.87059,1.19393,1.17823,5.0438,69.63,-0.261,0.0121,0.2731,1079.4339,0.124823,-437.876222,-437.868363,-437.867419,-437.908655,29.621,-1619.38737594,-1628.6763916671,-1637.56631167,-1509.976789227
gdb_207,c1cocc1N,9.15078,3.49098,2.53565,1.7218,47.62,-0.1947,0.029,0.2237,483.7409,0.086736,-285.306999,-285.301863,-285.300919,-285.33518,19.259,-1110.757445954,-1117.31114995,-1123.237972455,-1039.687031632
gdb_192,Cc1cnco1,9.35773,3.58145,2.6326,2.0636,47.63,-0.2364,0.0066,0.243,481.0455,0.086244,-285.328258,-285.323118,-285.322174,-285.356714,18.024,-1124.097659785,-1130.648853745,-1136.57567625,-1053.199810438
gdb_110906,COC1C2CC(O2)C1C,2.4988,1.56491,1.18335,2.2534,78.39,-0.2351,0.0836,0.3186,1136.0149,0.182721,-424.193781,-424.185149,-424.184205,-424.227026,32.983,-1966.5774379871,-1979.8247804861,-1991.679680514,-1824.5570910711
gdb_2481,CC1CC2CC1C2,4.65879,2.48404,2.30475,0.0627,70.35,-0.2924,0.0916,0.384,698.5492,0.174636,-273.780933,-273.774787,-273.773843,-273.81042,25.334,-1788.559409777,-1801.589634162,-1812.259797198,-1662.9471681931
gdb_20045,C1NC1C1=NCCO1,5.57034,1.40071,1.22805,1.828,66.5,-0.2394,0.0166,0.256,993.5492,0.132696,-379.905593,-379.898331,-379.897387,-379.938333,25.73,-1529.395055232,-1539.058066323,-1547.948613835,-1422.566668054
gdb_60125,CC(C)OC1C(C)C1C,2.49125,1.05764,0.89398,0.9837,89.97,-0.2256,0.08,0.3056,1486.7493,0.225855,-389.482876,-389.47156,-389.470616,-389.519465,41.328,-2283.977765277,-2299.095712105,-2313.322596153,-2117.569908585
gdb_61578,CC(CC1CC1)C1CO1,3.75982,0.79203,0.69377,1.6759,86.17,-0.2609,0.0924,0.3533,1678.9889,0.204582,-388.258143,-388.248236,-388.247292,-388.293731,36.621,-2143.2984050941,-2157.5234066151,-2170.564298653,-1989.6333736651
gdb_132437,Cc1ncc(c(=O)o1)F,3.22849,1.40801,0.98641,3.2317,65.02,-0.2577,-0.0679,0.1898,1093.9639,0.08803,-497.909065,-497.901471,-497.900527,-497.941502,27.467,-1407.1035912761,-1413.8926111471,-1421.0035431351,-1317.5831573361
gdb_78097,CC12OC(C=O)C1C2O,3.22268,1.33958,1.14698,2.7087,68.94,-0.241,-0.0226,0.2184,1094.4858,0.132967,-458.921283,-458.912508,-458.911564,-458.954742,32.331,-1659.5918775701,-1669.194647797,-1678.677563805,-1544.1917174521
gdb_14734,CCCOC=NCC,4.74716,0.75701,0.69675,2.9121,79.98,-0.2413,0.0327,0.274,1710.444,0.186649,-366.265207,-366.25513,-366.254186,-366.301282,34.96,-1902.975008274,-1915.314972759,-1927.170500296,-1765.1200661
gdb_16811,CC1CC(=O)C2CC12,3.53684,1.849,1.386,3.2471,71.48,-0.2339,-0.0072,0.2266,923.8011,0.154892,-347.8331,-347.82584,-347.824896,-347.864392,28.467,-1781.113387983,-1792.5560145981,-1802.63255412,-1660.6216198391
gdb_15117,N#CCCCC1CO1,8.16835,0.71722,0.68763,5.0337,69.63,-0.2764,0.0337,0.3101,1563.9889,0.141521,-363.858509,-363.849971,-363.849026,-363.892779,29.51,-1648.4535928201,-1658.20508268,-1667.687998688,-1536.207920445
gdb_14883,C#CC1=CCCCC1,4.58218,1.40891,1.12649,0.9798,83.24,-0.2224,-0.0097,0.2127,1064.368,0.15491,-310.665298,-310.657683,-310.656739,-310.696968,29.64,-1812.491975528,-1823.7124639571,-1833.789003479,-1692.4934294581
gdb_22571,C1CC(=O)C=CC1=NO,4.22573,1.03732,0.85881,2.9016,80.16,-0.2465,-0.0793,0.1672,1272.6593,0.125001,-437.885983,-437.878103,-437.877158,-437.918598,29.965,-1625.5124912891,-1634.788329327,-1643.677621821,-1516.216111214
gdb_107286,CCC12OC1C1OCC21,3.5393,1.2528,1.16132,3.1113,74.35,-0.2405,0.0566,0.2971,1140.5082,0.158702,-422.957109,-422.949121,-422.948177,-422.98981,30.853,-1818.4062478531,-1830.28060066,-1840.949508678,-1689.415497813
gdb_60842,CC(C=O)C1(C)NC1C,1.93222,1.41046,1.17973,1.3388,82.47,-0.2425,-0.0215,0.221,1232.546,0.191263,-404.344733,-404.334162,-404.333218,-404.38023,38.503,-2049.0302380601,-2061.949393352,-2074.397289385,-1901.685477279
gdb_1934,CC12CCC1(C)O2,3.51746,2.94597,2.07811,1.8352,64.63,-0.237,0.0953,0.3324,712.6813,0.14687,-309.700336,-309.693007,-309.692063,-309.731059,27.702,-1601.650834055,-1612.1609822961,-1621.645153322,-1489.9291316951
gdb_56583,CC(C#N)N(C)C1CC1,2.74779,1.00133,0.98478,4.2063,83.6,-0.2295,0.0331,0.2626,1360.4114,0.181237,-383.255598,-383.245591,-383.244647,-383.290563,36.696,-1981.168904764,-1993.553422388,-2005.408322416,-1840.1237068341
gdb_107822,CCC12CCC3C(O1)C23,3.24282,1.45652,1.26682,1.5272,80.65,-0.2206,0.0844,0.3049,1092.6124,0.18374,-387.069622,-387.061698,-387.060754,-387.10183,31.931,-2025.342400819,-2039.0346471991,-2050.889547227,-1882.9273507421
gdb_79672,OC1C2C3OC3C12C#N,2.89361,1.52179,1.22668,4.0144,66.75,-0.261,-0.009,0.252,990.5243,0.100583,-436.608992,-436.601868,-436.600924,-436.640481,27.851,-1452.0407657841,-1460.0138951381,-1467.717823131,-1355.4087723471
gdb_73354,OC12COC3C(C=C1)C23,2.58462,2.063,1.65468,1.9457,71.15,-0.2229,0.002,0.2249,872.7463,0.1377,-421.809238,-421.802568,-421.801624,-421.839745,28.195,-1725.958484428,-1736.882788609,-1746.365704617,-1608.961941414
gdb_104161,CC1CCC(C)(CO)C1,2.92127,0.99366,0.9543,1.2547,88.54,-0.2628,0.0733,0.336,1429.1529,0.228783,-389.513524,-389.503271,-389.502327,-389.54866,39.375,-2303.2096611091,-2318.9946500041,-2333.221534052,-2135.8900338401
gdb_113830,CCN1CC1C1CN1C,3.99771,0.83313,0.74276,0.0696,88.69,-0.2109,0.0915,0.3024,1627.7477,0.204568,-384.403133,-384.39304,-384.392096,-384.438928,37.065,-2073.4058251651,-2087.5134825031,-2100.554374541,-1919.510497933
gdb_98752,OCC(=O)C1NC1C=O,3.18463,0.92724,0.81114,4.4068,68.25,-0.2566,-0.0586,0.198,1395.6438,0.121707,-475.006763,-474.997594,-474.99665,-475.042272,31.978,-1564.627175546,-1573.093526974,-1581.983446977,-1456.8907828451
gdb_80970,CC1=CC2(C)CC1C2O,2.75526,1.41373,1.15513,1.4926,84.86,-0.2141,0.0254,0.2395,1167.9347,0.18163,-387.070289,-387.061306,-387.060362,-387.103149,35.37,-2025.7609493221,-2038.7886636711,-2050.643563699,-1883.755035113
gdb_116926,COCC#CC1NC1C,4.12586,0.60699,0.55311,1.0646,88.14,-0.2412,0.0279,0.2692,2042.4276,0.168748,-403.078307,-403.06782,-403.066875,-403.115831,36.15,-1882.1881451401,-1893.3829057001,-1904.644182214,-1749.4863068741
gdb_130642,c1cnn2c1C(=O)CC2,3.2482,1.69227,1.12821,1.9306,74.54,-0.2554,-0.052,0.2034,1006.2064,0.116352,-416.860889,-416.854179,-416.853235,-416.892446,25.411,-1597.837461862,-1606.958932686,-1615.255856684,-1494.510574904
gdb_67349,NC12C3CC1C3OC2=O,2.9409,1.95041,1.3718,3.0977,67.6,-0.2459,0.0024,0.2482,913.8103,0.126405,-437.87237,-437.865394,-437.86445,-437.903751,27.566,-1616.970211272,-1626.813317446,-1635.703237449,-1506.899485091
gdb_10870,CC1C2CC1(C)C2=O,2.98614,1.96106,1.57303,3.1064,72.53,-0.2326,0.015,0.2476,900.5926,0.15308,-347.781039,-347.773087,-347.772142,-347.812951,30.075,-1748.4446419341,-1759.453032321,-1769.528944334,-1628.3419293701
gdb_107318,OCC12CC1C=CC2=O,2.75261,1.6402,1.17694,4.1534,74.12,-0.2507,-0.0625,0.1882,1039.6353,0.137121,-421.842765,-421.835101,-421.834157,-421.874843,29.831,-1746.9969786711,-1757.297538906,-1766.780454914,-1630.986252296
gdb_26409,CC(C)Nc1ccoc1,4.20556,0.89618,0.81901,1.7166,82.07,-0.1858,0.0306,0.2164,1463.5622,0.170917,-403.171808,-403.162681,-403.161737,-403.205903,34.58,-1940.860864149,-1952.9090369491,-1964.170940972,-1806.007297522
gdb_77934,CC1C2C(C)C1C2(C)O,2.58202,1.42797,1.05409,1.331,86.76,-0.2511,0.0752,0.3263,1243.1331,0.204197,-388.231171,-388.221204,-388.22026,-388.265535,38.302,-2126.3732323461,-2140.5605833271,-2153.601475365,-1971.9401299011
gdb_115428,COC1CNC(C1)C#N,4.30733,0.90743,0.82939,4.8942,76.82,-0.2422,0.0244,0.2665,1405.6031,0.160237,-419.207338,-419.198193,-419.197249,-419.24253,32.66,-1814.552087575,-1825.69978496,-1836.368692978,-1686.764272288
gdb_6838,CCC1CCC1(C)O,3.01471,1.42292,1.25776,1.2682,78.14,-0.2505,0.0763,0.3268,1119.8219,0.198832,-350.206833,-350.197495,-350.196551,-350.240206,35.574,-2014.9489692521,-2028.6418431411,-2041.090366683,-1869.0211237931
gdb_86727,NC1=NC(CC1O)C=O,2.85378,1.23393,1.00031,3.5559,70.58,-0.2278,-0.0196,0.2083,1187.2962,0.136155,-455.170548,-455.161828,-455.160884,-455.204529,32.366,-1655.132798616,-1664.769454329,-1674.252370337,-1539.70000803
gdb_56728,CC(C#C)C1(CC1)C=O,2.24985,1.2313,1.13475,2.6197,81.69,-0.2467,-0.024,0.2226,1217.6746,0.156009,-385.858369,-385.848596,-385.847652,-385.892997,35.982,-1893.121861956,-1903.8767387071,-1914.545646725,-1765.5963454311
gdb_78738,CN1C2C3C1CC23C=O,3.39658,1.25666,1.20816,2.8894,79.18,-0.221,-0.0163,0.2047,1099.0407,0.147224,-401.887636,-401.879774,-401.87883,-401.920009,30.269,-1762.882996515,-1773.9478627121,-1784.023774725,-1640.319821162
gdb_121828,CC(C)(CO)OCCO,2.98032,0.82497,0.77405,1.9923,78.75,-0.2576,0.0655,0.3232,1596.337,0.202108,-462.550059,-462.538569,-462.537625,-462.587253,41.349,-2053.1266168121,-2066.357016568,-2079.397908606,-1899.957317493
gdb_41902,C1CC2COCC1CO2,2.14945,1.93911,1.70193,1.9091,76.45,-0.2359,0.0659,0.3018,964.5691,0.186784,-424.229701,-424.222257,-424.221313,-424.261663,29.927,-1989.117561267,-2003.1103844581,-2014.9652844861,-1846.292120304
gdb_130967,C(C=O)N=c1[nH]nn[nH]1,7.58403,0.71845,0.65897,1.8072,66.94,-0.2306,-0.0311,0.1995,1551.4111,0.099676,-466.150764,-466.142069,-466.141125,-466.186319,29.147,-1333.581499291,-1340.566929479,-1348.270857472,-1238.5245534441
gdb_50449,N=C1N(CCC1=O)C=O,3.08504,1.38948,0.97429,5.6403,69.77,-0.2525,-0.0834,0.1691,1129.6506,0.113122,-453.994562,-453.986524,-453.985579,-454.027916,28.649,-1545.042619656,-1553.330131019,-1561.626427508,-1442.587342699
gdb_68592,CC12CC(CC1)C2(C)C,1.97831,1.79481,1.50824,0.0857,91.69,-0.2685,0.0787,0.3472,1108.335,0.229817,-352.360549,-352.351359,-352.350415,-352.393301,37.654,-2343.892324597,-2360.3449830681,-2374.571867116,-2175.3327395441
gdb_121802,CCCCC(C)(O)C#C,3.27164,0.71446,0.67351,1.1493,88.81,-0.262,0.0386,0.3005,1808.3083,0.201529,-388.266287,-388.254776,-388.253832,-388.303087,42.048,-2148.40883839,-2161.6273154751,-2174.668207513,-1995.5043478691
gdb_53479,CC#CCC(=O)NC=N,6.06333,0.62399,0.56975,4.6586,81.95,-0.2392,-0.0125,0.2268,1907.378,0.133403,-418.00842,-417.997812,-417.996868,-418.047526,34.868,-1690.0718722271,-1698.5244184571,-1708.0073344651,-1578.1110889381
gdb_63000,CC1(C)C2CC2C2OC12,2.41354,1.72048,1.51892,1.8164,80.3,-0.2535,0.0818,0.3353,1018.2732,0.182793,-387.073661,-387.065516,-387.064571,-387.105572,33.31,-2027.8769096701,-2041.4304765611,-2053.28474908,-1885.2754894201
gdb_31653,Cn1cc(cc1N)OC,3.55951,1.07906,0.83984,2.0204,81.34,-0.1705,0.0524,0.223,1377.8971,0.159114,-419.220382,-419.21059,-419.209646,-419.255371,35.153,-1822.737314971,-1833.4790140331,-1844.147922051,-1694.822115357
gdb_102637,CC(O)CC(CO)CO,2.40283,0.91966,0.76044,4.0044,78.6,-0.2412,0.0616,0.3028,1588.9202,0.203391,-462.553149,-462.541853,-462.540909,-462.58964,40.96,-2055.0656196221,-2068.4177561241,-2081.4586481621,-1901.455181476
gdb_13237,N#CCCC1CCO1,6.97318,0.88778,0.84679,4.8033,69.23,-0.2608,0.0394,0.3002,1327.5358,0.142447,-363.862769,-363.854582,-363.853638,-363.896613,28.457,-1651.12678116,-1661.098526679,-1670.582070196,-1538.613789951
gdb_67240,OC12C3OC1C(C=O)C23,2.76505,1.64545,1.31846,2.0667,65.09,-0.2404,-0.0261,0.2143,961.1658,0.111011,-457.68378,-457.676327,-457.675383,-457.715925,28.325,-1510.8992274571,-1519.554459094,-1527.851383092,-1408.045482285
gdb_37857,O1C2C3OC4C1C2OC34,2.75469,2.64904,2.03895,1.5642,60.94,-0.2364,0.0274,0.2638,729.8,0.11636,-457.708038,-457.703085,-457.70214,-457.737168,22.111,-1526.1213407791,-1536.345344916,-1544.641641405,-1421.375655972
gdb_75073,CC1=CCC(=O)C1C=O,2.16018,1.65814,1.06403,2.4733,75.62,-0.2436,-0.0431,0.2005,1134.0325,0.133821,-421.873629,-421.864892,-421.863948,-421.907574,31.594,-1766.3644164471,-1775.9916595251,-1785.474575533,-1651.5252493751
gdb_123749,c1cnn(n1)C2CCC2,4.9384,1.056,1.00879,0.6334,78.77,-0.2532,-0.0009,0.2523,1225.3611,0.151111,-398.127197,-398.119788,-398.118843,-398.160057,27.857,-1752.334570225,-1763.6830704901,-1773.758354994,-1629.7168015891
gdb_4929,COc1c[nH]c(n1)N,4.794,1.50646,1.15728,2.8024,64.64,-0.1744,0.0496,0.224,993.6537,0.120157,-396.008312,-396.000349,-395.999405,-396.04073,28.775,-1445.247980859,-1453.5819278881,-1461.879479395,-1344.59490975
gdb_59550,CC(O)C1CC2CC12C,2.46315,1.31065,1.02484,1.4613,85.62,-0.237,0.0716,0.3086,1285.3081,0.204474,-388.269337,-388.259505,-388.258561,-388.303628,37.768,-2150.3227408401,-2164.594805536,-2177.635697574,-1995.843830238
gdb_57642,CC(O)(CC1CO1)C#N,3.18276,0.99068,0.94039,5.0783,72.53,-0.2931,0.0256,0.3186,1310.8149,0.14517,-439.072231,-439.062614,-439.06167,-439.107267,34.84,-1742.0421676071,-1752.0051280001,-1762.081040013,-1620.8940250491
gdb_129241,N=C1OC2=C(O1)C=NN2,5.45045,1.37211,1.09616,2.91,62.6,-0.2235,0.0057,0.2292,986.3036,0.08037,-468.798187,-468.791897,-468.790953,-468.828928,24.204,-1273.553988351,-1280.272099705,-1286.790035688,-1189.207366116
gdb_84254,OC1C=C2CC3OC1C23,3.33605,1.75257,1.51333,2.3593,73.69,-0.2309,-0.018,0.2129,900.1306,0.137675,-421.753763,-421.74723,-421.746286,-421.784376,27.38,-1691.1474226531,-1702.1576955671,-1711.640611575,-1574.217395593
gdb_10789,N=C1COC(=N)CO1,4.86669,1.66359,1.28015,0.0009,61.35,-0.2706,-0.0063,0.2643,894.0696,0.108488,-415.865893,-415.858722,-415.857778,-415.898429,25.358,-1368.1497150831,-1376.092096496,-1383.796651998,-1274.308254169
gdb_9659,CC1(CC1CO)C=O,4.39814,1.10235,1.04245,3.0795,70.1,-0.2483,-0.0152,0.2332,1166.8358,0.151405,-384.936376,-384.927245,-384.926301,-384.97029,32.463,-1709.2441547041,-1719.5120844711,-1729.588623993,-1590.141691486
gdb_36092,N#CCC12CC(C1)OC2,3.65192,1.15788,1.08566,3.9269,74.98,-0.2505,0.0279,0.2784,1146.9115,0.149278,-401.942408,-401.934809,-401.933865,-401.974894,29.543,-1797.252919463,-1808.482820527,-1818.55873254,-1674.760652627
gdb_10499,CCC1(CN1)C#CC,2.82346,1.32624,1.01115,1.4876,81.18,-0.2313,0.0508,0.2821,1240.1154,0.163803,-327.881733,-327.872157,-327.871213,-327.918084,33.523,-1799.360094685,-1810.2379632001,-1820.907498727,-1675.3053304391
gdb_68504,OC12CC(C1C=O)C2=O,3.04144,1.33966,1.15192,1.4182,67.45,-0.2508,-0.0411,0.2096,1055.4569,0.110688,-457.728529,-457.720395,-457.719451,-457.761399,29.824,-1538.9796276981,-1547.2075257061,-1555.504449704,-1436.5808265511
gdb_39823,C1OC11C2CC1COC2,2.92113,1.55406,1.53045,2.3084,74.58,-0.2476,0.0748,0.3224,975.3595,0.161446,-422.988927,-422.981787,-422.980842,-423.020224,28.97,-1838.3723292151,-1850.778809654,-1861.447090163,-1708.5005565391
gdb_55430,NC(=O)C1OCOC1=N,2.45519,1.71025,1.15123,2.0512,62.39,-0.2535,-0.0071,0.2464,1027.2174,0.113855,-491.123313,-491.115352,-491.114408,-491.156439,29.169,-1489.1591781521,-1497.494380199,-1505.7913041971,-1386.304805471
gdb_115953,COC1CCC2CCC12,2.95009,1.28633,1.04125,1.0551,85.0,-0.2438,0.0759,0.3197,1254.7246,0.207463,-388.286661,-388.277911,-388.276967,-388.320404,33.726,-2161.193706756,-2176.1447361901,-2189.185628228,-2006.370921222
gdb_82560,OC1C2CC3(CCC13)C2,2.68976,1.69264,1.3329,1.2988,82.6,-0.2538,0.0789,0.3327,1037.4455,0.185182,-387.041548,-387.034248,-387.033304,-387.072712,31.138,-2007.725713153,-2021.8095251491,-2033.664425177,-1864.6555436801
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_46659,O=C1OCC2C(C#N)C12,2.49188,1.61275,1.43782,6.262,65.5,-0.2834,-0.0181,0.2653,947.1154,0.10257,-436.725703,-436.718563,-436.717619,-436.757682,26.439,-1525.2779686831,-1533.241057893,-1540.944985886,-1428.953454656
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_125959,CC1CCC2=NON=C12,2.90646,1.62609,1.09566,4.523,73.46,-0.2861,-0.0406,0.2455,1078.98,0.137711,-417.984116,-417.976763,-417.975819,-418.015978,28.346,-1674.820893491,-1685.3159815161,-1694.7988975241,-1558.3144350061
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_83884,CN1C2COCC(O)C12,2.07929,1.91476,1.41824,1.6067,74.37,-0.2243,0.0672,0.2916,1016.3612,0.17231,-440.243657,-440.235326,-440.234382,-440.276246,32.555,-1849.270905527,-1861.817947982,-1873.079852005,-1713.216286674
gdb_92098,OC1CC2CN2CC=C1,2.83521,1.41519,1.04127,1.7329,80.45,-0.2235,0.0039,0.2274,1167.821,0.172854,-403.117627,-403.109618,-403.108673,-403.149855,32.124,-1906.8617990201,-1919.6115268821,-1930.872803396,-1770.8366730901
gdb_96545,CC1CCCCCC1O,2.19386,1.38619,0.9948,1.4358,88.25,-0.256,0.0739,0.3299,1321.3512,0.231075,-389.510918,-389.501429,-389.500485,-389.544573,37.648,-2301.5743726551,-2317.8387784261,-2332.065662474,-2133.3254045571
gdb_55108,C1CC12CN(C2)C(=O)N,4.39454,0.95604,0.85843,3.6661,77.91,-0.2331,0.0555,0.2887,1368.841,0.160067,-419.215326,-419.206588,-419.205644,-419.249076,33.01,-1819.564629467,-1830.967723015,-1841.636631033,-1690.871946202
gdb_131413,C1CC1c2nc(no2)O,5.72536,0.99646,0.90932,3.5612,68.63,-0.253,-0.016,0.237,1247.7544,0.113785,-453.942623,-453.935148,-453.934204,-453.975168,27.904,-1512.4504297051,-1521.091228635,-1529.388152633,-1409.487497967
gdb_119320,C1CC(C1)(CCO)C=O,2.38855,1.09557,0.88522,2.5636,78.81,-0.2497,-0.0237,0.226,1388.9062,0.180987,-424.220014,-424.210113,-424.209168,-424.255365,35.83,-1983.0388815841,-1995.489915162,-2007.344187681,-1842.3400686221
gdb_89290,CN1CC2(C)CC(=O)C12,1.99809,1.7588,1.11299,3.336,80.71,-0.2115,-0.0175,0.194,1164.423,0.169206,-403.126932,-403.117945,-403.117001,-403.16049,33.962,-1912.700770265,-1924.8367943251,-1936.098698348,-1777.510231305
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_18361,CC1CCC2CCC12,3.04942,2.03338,1.48882,0.1762,80.5,-0.2767,0.0782,0.3548,952.5504,0.202889,-313.083105,-313.075489,-313.074545,-313.114753,30.512,-2073.984388463,-2088.7584603591,-2101.206983901,-1927.2301136511
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_59576,CC(C)C1OC2CCC12,2.92691,1.22579,1.03656,1.5893,85.04,-0.2359,0.0746,0.3105,1283.3755,0.205594,-388.267579,-388.258382,-388.257438,-388.301639,35.351,-2149.2195800181,-2163.890112929,-2176.931004967,-1994.5957148371
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_70629,OC12CC1OCC21CC1,2.38396,1.84492,1.31718,1.071,74.48,-0.2199,0.0693,0.2892,1016.4565,0.159384,-422.989538,-422.98161,-422.980666,-423.021542,31.985,-1838.755737214,-1850.6677405611,-1861.336648579,-1709.327613401
gdb_60572,CC1CC1C(O)C1CO1,3.57377,0.95434,0.84636,1.4058,79.12,-0.2586,0.0833,0.342,1431.3337,0.181351,-424.188204,-424.17868,-424.177736,-424.223026,35.464,-1963.0778202941,-1975.7654247651,-1987.620324793,-1822.0470550711
gdb_124097,C1c2c(nno2)OCO1,3.72951,1.65193,1.18194,3.9841,59.88,-0.2475,-0.0483,0.1992,939.1231,0.090956,-489.842582,-489.836259,-489.835315,-489.873426,24.135,-1313.3405689871,-1320.926525288,-1328.037457276,-1222.4251825401
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_123296,C#Cc1c(nno1)C#N,2.0561,1.91641,0.9919,4.0004,70.74,-0.2888,-0.1015,0.1873,1050.7637,0.053107,-430.416369,-430.409176,-430.408232,-430.448425,25.715,-1170.978229666,-1175.353222414,-1180.6851663871,-1101.08376721
gdb_69152,CC12OC1C(=O)N1CC21,2.941,1.69251,1.31027,4.1367,68.46,-0.2466,-0.0296,0.217,976.87,0.124141,-437.865855,-437.858464,-437.85752,-437.8975,28.719,-1612.8819901371,-1622.464680076,-1631.354600079,-1502.976926332
gdb_81754,CC1C2OC2(C#N)C1C,3.15989,1.26227,1.06134,4.4116,77.55,-0.2757,-0.0012,0.2746,1171.4675,0.14632,-401.930619,-401.9218,-401.920856,-401.963914,32.843,-1789.855215862,-1800.3195559461,-1810.395467959,-1667.870603807
gdb_15484,C1CC(=O)C(=C1)C=O,3.68064,1.80844,1.2309,5.9847,66.8,-0.2383,-0.0752,0.1631,925.1347,0.10666,-382.58651,-382.579235,-382.578291,-382.61877,25.689,-1490.385330738,-1498.2637062331,-1505.968261735,-1396.986891178
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_14266,C1C2CC1N=COC2,3.09633,2.65007,1.86403,2.4492,68.42,-0.2399,0.0288,0.2687,760.497,0.145321,-363.855633,-363.84921,-363.848266,-363.886288,25.18,-1646.648876936,-1657.7275483311,-1667.211091848,-1532.134759526
gdb_119611,CCCC12COCC1O2,4.2453,0.90394,0.83067,2.3543,78.74,-0.2513,0.0828,0.3342,1471.0877,0.182234,-424.218363,-424.209336,-424.208392,-424.25263,33.504,-1982.0028642251,-1995.0023406691,-2006.857240697,-1840.6238315071
gdb_126863,CCN=C1C=CNN=N1,4.48352,0.98218,0.84688,4.4449,85.59,-0.2144,-0.0534,0.1609,1366.3659,0.136492,-414.159442,-414.150883,-414.149938,-414.194315,30.938,-1623.9644265861,-1633.7021112481,-1643.184399747,-1508.9872075341
gdb_91438,CN1CC2NC(C=O)C12,2.49045,1.45906,1.04702,3.6211,76.63,-0.2128,-0.0206,0.1921,1172.4079,0.158622,-419.151059,-419.142421,-419.141477,-419.184987,31.935,-1779.236508564,-1790.702353012,-1801.37126103,-1650.655521901
gdb_86607,OC1CC(N2CC2)C1=O,2.53701,1.33627,1.13924,3.8006,73.74,-0.2285,-0.0344,0.1941,1146.1441,0.146755,-439.041609,-439.033098,-439.032153,-439.075199,31.772,-1722.826587009,-1733.483572356,-1743.55885686,-1600.771066437
gdb_74903,CC1=CC2NC2CCC1,2.54157,1.48068,1.08234,1.5376,87.93,-0.2278,0.0212,0.249,1200.2403,0.196665,-367.204973,-367.196588,-367.195644,-367.237464,33.641,-2098.005432983,-2112.2969504581,-2124.744846491,-1949.03040382
gdb_20015,CCC1CC1C1CO1,4.06716,1.26543,1.12429,1.6167,75.35,-0.2614,0.0878,0.3491,1145.9081,0.176613,-348.972257,-348.963734,-348.96279,-349.00557,31.477,-1868.0930379821,-1880.5202262181,-1891.78275775,-1735.498503755
gdb_50871,C1CN1CC(=O)NC=O,3.87815,0.86554,0.76219,6.2552,72.37,-0.2449,-0.028,0.217,1471.8898,0.135177,-455.158067,-455.149064,-455.14812,-455.193129,31.407,-1647.3008587871,-1656.759929453,-1666.242845461,-1532.54640543
gdb_118928,CCOC1(C)CNC1=O,2.44464,1.177,1.06487,2.5539,76.61,-0.2294,0.0291,0.2585,1278.5476,0.168958,-440.303752,-440.293728,-440.292784,-440.339143,35.915,-1886.981058882,-1898.4657286,-1909.727632623,-1752.684720247
gdb_102351,C#CC(CO)(CO)C#C,1.8063,1.4347,1.19019,3.2082,76.19,-0.2541,0.0375,0.2916,1169.6612,0.130466,-421.727052,-421.716116,-421.715172,-421.762798,38.456,-1674.3860297541,-1682.6333805411,-1692.116296549,-1560.677006391
gdb_9951,CC1N(C)C1(C)C=O,3.12909,1.47224,1.367,3.3397,73.49,-0.2285,-0.0185,0.21,1026.0134,0.162194,-365.048788,-365.039217,-365.038273,-365.082883,33.874,-1767.512757917,-1778.3931364681,-1789.062671995,-1641.786309695
gdb_124963,Cc1c(cno1)CC#C,3.0903,1.21965,0.94946,2.9923,76.01,-0.247,-0.01,0.237,1210.6062,0.12281,-400.717392,-400.708628,-400.707683,-400.751856,31.351,-1656.3959742331,-1665.1177218241,-1674.007014318,-1548.5158819711
gdb_98540,CCC(=O)C12CCC1O2,3.74125,1.0766,0.91793,2.0541,77.07,-0.2485,-0.026,0.2225,1322.2903,0.157172,-423.014571,-423.005503,-423.004559,-423.049066,33.117,-1854.4641700111,-1865.660813098,-1876.329721116,-1726.599171117
gdb_27402,OC1=NC(=N)N=C(O)N1,2.06077,1.97518,1.00853,5.126,64.4,-0.2272,-0.0043,0.2229,1065.4131,0.091899,-486.128154,-486.120871,-486.119927,-486.160146,27.67,-1331.664459296,-1338.6473794481,-1345.7583114361,-1241.109263015
gdb_19330,N#CC12CC1C1CN21,4.76076,1.76586,1.54936,5.2215,66.57,-0.2491,-0.0008,0.2483,816.0576,0.107944,-341.50505,-341.498727,-341.497783,-341.53534,24.802,-1415.069190522,-1423.544954585,-1431.249510087,-1320.330391738
gdb_80642,OC1C2CN(C2)C1C#N,2.85637,1.63502,1.30215,4.1734,71.65,-0.2475,0.0112,0.2587,986.5789,0.138091,-417.975584,-417.96812,-417.967175,-418.007401,29.167,-1669.4669867031,-1679.892421229,-1689.374709728,-1552.932290313
gdb_1639,NC(=O)C(O)C=O,4.44417,2.08939,1.63351,1.8522,47.74,-0.2551,-0.0474,0.2077,727.7918,0.088835,-397.692021,-397.684852,-397.683908,-397.723425,25.313,-1175.162459678,-1181.328363112,-1187.847554113,-1096.475341114
gdb_118601,CCCC(OC=N)C#N,1.92576,1.00681,0.68863,3.6155,79.68,-0.2846,-0.0012,0.2834,1637.4591,0.157241,-419.219124,-419.20872,-419.207776,-419.256013,35.474,-1821.9479086491,-1832.3055722031,-1842.9744802211,-1695.224976135
gdb_121266,CCOC1OCC2OC12,4.05491,1.00184,0.89071,2.4064,72.6,-0.256,0.0789,0.3348,1359.4238,0.158406,-460.13856,-460.129868,-460.128924,-460.172921,31.456,-1795.5925306491,-1807.024489611,-1817.693397629,-1667.387421877
gdb_63177,CC1(O)C2OCCC12O,2.39744,1.63656,1.29097,1.2082,70.81,-0.2224,0.0582,0.2806,1052.3695,0.157849,-460.140878,-460.132003,-460.131059,-460.173717,34.437,-1797.0470965111,-1808.364221326,-1819.033129344,-1667.8869190411
gdb_95044,CC1CCC2NC(=O)C12,2.12323,1.94428,1.21897,3.6401,78.34,-0.2416,0.0347,0.2763,1072.6714,0.173091,-403.197411,-403.189293,-403.188349,-403.229941,31.833,-1956.926977076,-1969.6083064571,-1980.87021048,-1821.0913588641
gdb_19731,C1C2OC3C=CC2C13,4.12298,2.60134,2.31954,1.397,67.7,-0.2391,0.0072,0.2463,667.9221,0.134017,-346.579887,-346.574718,-346.573774,-346.608705,22.719,-1622.56257148,-1633.540213926,-1642.430761438,-1513.889307842
gdb_13062,O=COC1COC1=O,4.72358,1.24496,1.0375,4.289,52.97,-0.2905,-0.027,0.2635,1038.2551,0.082655,-455.644142,-455.636922,-455.635978,-455.677024,24.176,-1253.5408438141,-1259.6753717981,-1266.19393529,-1173.39162928
gdb_91163,OC1CC2C=CC1C2=O,2.72109,1.6158,1.51721,2.812,72.12,-0.2423,-0.0048,0.2375,947.9651,0.137474,-421.84343,-421.836108,-421.835164,-421.874998,29.142,-1747.4142721561,-1757.9294404691,-1767.412356477,-1631.0835161911
gdb_111216,COC1C2CC1C2OC,3.02989,1.09427,0.93704,1.7338,80.23,-0.2417,0.0936,0.3354,1350.1643,0.181715,-424.151282,-424.142159,-424.141215,-424.185572,33.71,-1939.9089329961,-1952.8481685761,-1964.703068604,-1798.5443329851
gdb_5161,N=COC1=CC=CO1,7.60172,1.26826,1.113,2.997,63.53,-0.2204,0.0022,0.2226,1003.8999,0.095972,-398.6149,-398.608018,-398.607074,-398.646971,24.489,-1359.596139904,-1366.831946183,-1373.94350568,-1272.45647511
gdb_67863,CC12C=CCC1OC2=O,2.52262,1.69936,1.42038,4.1157,72.93,-0.2508,-0.0075,0.2433,985.3848,0.136657,-421.8733,-421.865645,-421.8647,-421.905297,29.366,-1766.157965986,-1776.4641738021,-1785.9464623011,-1650.0964113821
gdb_80831,CC1C2CC1(C)C(=O)N2,2.53775,1.6624,1.27807,3.6178,78.72,-0.2347,0.0244,0.2592,1065.0263,0.17151,-403.170673,-403.162171,-403.161227,-403.203168,33.436,-1940.1486414341,-1952.5890073591,-1963.850911382,-1804.2910604071
gdb_90989,CC1OC2C3OC2C13O,2.79323,1.8779,1.37238,0.4003,66.76,-0.2438,0.0569,0.3007,943.874,0.135372,-458.894284,-458.886938,-458.885994,-458.9257,29.576,-1642.6497620791,-1653.149242667,-1662.632158675,-1525.9676010741
gdb_84309,CC1C=CC(=O)N1C=O,2.35149,1.71849,1.06314,6.5874,73.17,-0.2477,-0.0555,0.1922,1095.5606,0.124173,-437.95297,-437.94478,-437.943836,-437.985942,29.91,-1667.5474366721,-1676.62874692,-1685.518666923,-1558.4750773101
gdb_72397,CC12COC(C)(C1)C=C2,3.13264,1.48552,1.38537,1.4106,82.62,-0.2343,0.0127,0.247,1061.1912,0.182801,-387.103504,-387.095341,-387.094397,-387.135271,33.618,-2046.603660757,-2060.145932486,-2072.000832514,-1903.911879211
gdb_53193,CC#CC1C2COCC12,3.02952,1.11187,1.02224,1.2555,84.55,-0.2282,0.0562,0.2844,1282.6117,0.159465,-385.858059,-385.849153,-385.848208,-385.893128,32.031,-1892.9273341661,-1904.2262612201,-1914.894541729,-1765.6785491101
gdb_46316,N=C1OCC11CCCN1,2.93626,1.37437,1.24102,1.5862,75.9,-0.2282,0.0244,0.2526,1092.8621,0.16188,-419.209462,-419.201399,-419.200455,-419.24273,30.595,-1815.884916691,-1827.711578814,-1838.380486832,-1686.889774088
gdb_72772,OC12CCC1=CC1CC21,2.76091,1.71126,1.46124,1.2627,81.01,-0.2289,0.0088,0.2377,980.5249,0.160681,-385.856022,-385.84866,-385.847716,-385.887239,30.755,-1891.649098333,-1903.916899283,-1914.585807301,-1761.9831486091
gdb_117930,CCC(=O)C(C)COC,3.76034,0.7069,0.66233,1.5807,83.57,-0.2394,-0.0097,0.2298,1828.0255,0.201987,-425.444595,-425.432964,-425.43202,-425.482799,39.916,-2123.6228603991,-2136.7654088951,-2149.806300933,-1971.343368842
gdb_57470,CC(C)(C)N1CCC1=O,2.40042,1.38388,1.10572,3.5183,83.41,-0.2362,0.037,0.2732,1224.8937,0.19252,-404.385742,-404.375726,-404.374782,-404.420837,37.445,-2074.763754641,-2088.031177428,-2100.479073461,-1927.166735242
gdb_62086,CC(CNC=O)C(N)=O,3.57327,0.81721,0.77759,5.5515,73.13,-0.245,0.0249,0.2699,1503.9343,0.157932,-456.407806,-456.397178,-456.396234,-456.445534,36.718,-1803.6717090241,-1813.888183053,-1824.557091071,-1677.219232889
gdb_16375,OC1CC(O)C11CC1,2.601,2.09075,1.4093,1.0617,67.64,-0.2549,0.0645,0.3193,923.6897,0.153225,-384.908136,-384.900101,-384.899157,-384.94023,31.048,-1691.5233005441,-1702.4789801751,-1712.555519697,-1571.278770946
gdb_89050,CC1CC1CCC1CC1,4.39256,0.62044,0.58412,0.1185,94.09,-0.2565,0.0938,0.3503,2021.0619,0.228589,-352.336251,-352.326005,-352.325061,-352.372424,38.285,-2328.645110915,-2344.4351198821,-2358.66200393,-2162.2322341511
gdb_48285,O=CN(CC1CN1)C=O,3.21168,0.95342,0.80948,6.1217,71.59,-0.2564,-0.0416,0.2149,1399.3272,0.134868,-455.144183,-455.135042,-455.134098,-455.179623,31.553,-1638.588523831,-1647.960998255,-1657.443914263,-1524.071268876
gdb_27012,Cc1c([nH]c(=O)[nH]1)C#C,2.90098,1.31029,0.90772,3.5459,80.1,-0.1933,-0.0088,0.1844,1211.7392,0.112284,-416.849365,-416.840683,-416.839739,-416.882477,32.195,-1590.606048146,-1598.490071222,-1606.78699522,-1488.254937683
gdb_40221,C1CC11COCC11CN1,2.07518,2.01107,1.26828,2.3921,78.11,-0.2434,0.0685,0.3119,1052.8835,0.172412,-403.105255,-403.097204,-403.09626,-403.138091,31.476,-1899.0982576721,-1911.821630156,-1923.083534179,-1763.454657214
gdb_113392,COC1CC1(CO)CO,2.58369,1.05484,0.92492,3.1425,75.76,-0.2417,0.0588,0.3006,1367.7323,0.180499,-461.322957,-461.312621,-461.311677,-461.358304,37.51,-1910.9606878081,-1923.138127462,-1934.99302749,-1770.0033411381
gdb_23179,C1CC(=NO)C2(C1)CC2,2.25733,1.56868,1.03119,0.8479,82.81,-0.2261,0.0111,0.2372,1194.6915,0.171537,-403.11805,-403.109529,-403.108584,-403.151172,33.3,-1907.127235327,-1919.5556785811,-1930.816955095,-1771.663102443
gdb_21370,c1[nH]c2c(n1)onn2,5.61066,2.35262,1.65758,5.3802,54.42,-0.2517,-0.0567,0.195,670.141,0.06318,-409.614632,-409.609409,-409.608465,-409.64381,19.827,-1050.291306223,-1055.901236683,-1061.233808165,-980.724403465
gdb_46905,O=C1CCC2CC2CN1,3.18398,1.32036,1.02107,3.729,79.15,-0.2339,0.0324,0.2664,1181.7696,0.174204,-403.17995,-403.172007,-403.171062,-403.21255,31.502,-1945.9700424271,-1958.761185883,-1970.022462397,-1810.1783498451
gdb_14610,C#CCCCCC=O,12.20361,0.5723,0.56179,2.1742,75.87,-0.2512,-0.0232,0.2281,1875.1727,0.150593,-347.785255,-347.775664,-347.77472,-347.82091,32.806,-1751.090219878,-1761.070123014,-1771.146662536,-1633.3362735011
gdb_21847,c1nc(no1)OC=O,8.41645,1.26662,1.11244,3.4536,49.88,-0.3036,-0.0519,0.2516,942.7491,0.060571,-450.604448,-450.598174,-450.59723,-450.635741,21.086,-1068.100011643,-1073.050430144,-1078.3830016261,-999.964456914
gdb_41027,C1CC23C1OC21CN3C1,3.31537,1.84945,1.52507,0.7424,76.56,-0.2241,0.0369,0.261,906.9861,0.148379,-401.765948,-401.759311,-401.758366,-401.796496,28.14,-1686.522681323,-1698.3562460451,-1708.431530549,-1562.814302045
gdb_99819,CCC(O)(C#C)C(N)=O,1.78324,1.5492,1.2369,3.1299,74.39,-0.2433,0.0103,0.2536,1150.285,0.143934,-439.085689,-439.075145,-439.074201,-439.120987,38.488,-1750.4871837291,-1759.8684432791,-1769.944355292,-1629.5034485291
gdb_7501,COCC1(COC1)O,4.07792,1.26083,1.1593,3.0335,64.59,-0.2461,0.0681,0.3142,1095.6637,0.152263,-422.037578,-422.028927,-422.027983,-422.071145,30.855,-1636.0734677591,-1646.641974337,-1656.718513859,-1516.4972352461
gdb_53596,CC#CCC1OC1C=O,5.93119,0.59891,0.5678,2.913,80.18,-0.2559,-0.0443,0.2116,1913.6469,0.13209,-421.786056,-421.77599,-421.775046,-421.824164,33.675,-1711.41157079,-1720.204854407,-1729.687770415,-1599.1847236851
gdb_1059,c1cnc([nH]1)CO,7.36199,2.06799,1.64156,3.2061,55.38,-0.2134,0.0357,0.2491,715.2911,0.103891,-340.667317,-340.660909,-340.659965,-340.697997,22.855,-1284.06539161,-1291.598009646,-1298.710196652,-1198.442416069
gdb_218,c1ncncn1,6.4674,6.46702,3.2336,0.0001,43.74,-0.2768,-0.0554,0.2214,384.8085,0.065246,-280.31408,-280.30997,-280.309026,-280.341405,14.209,-954.668347258,-960.088142491,-964.828972986,-896.071556838
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_85089,CC1(C#C)C(O)CC1=O,1.92367,1.63234,1.19123,3.1624,75.48,-0.2371,-0.028,0.2091,1110.0433,0.131878,-421.794899,-421.785251,-421.784307,-421.829244,35.376,-1716.9606328771,-1726.0162152561,-1735.4991312641,-1602.3724694051
gdb_11889,C1CC12CNC(=O)N2,4.78638,1.60095,1.35922,3.9575,65.38,-0.2316,0.0614,0.2929,909.4727,0.13282,-379.955475,-379.948526,-379.947582,-379.986467,27.151,-1560.69645917,-1570.555880578,-1579.44642809,-1452.77118626
gdb_99930,CC(C)(CO)C#CC#N,3.67954,0.70625,0.68294,5.0695,87.05,-0.2821,-0.0371,0.245,1669.0886,0.145003,-401.9398,-401.92933,-401.928386,-401.975417,36.98,-1795.6163759911,-1805.044698716,-1815.120610729,-1675.088839834
gdb_7549,CCOC1(C)CC1C,2.84138,1.42348,1.13799,0.9308,79.43,-0.2417,0.0886,0.3303,1188.231,0.197559,-350.196583,-350.186672,-350.185727,-350.231159,36.221,-2008.517002002,-2021.850313234,-2034.298209267,-1863.34404987
gdb_26968,c1c[nH]c(c1N2CC2)O,3.05496,1.35594,1.01362,0.57,76.27,-0.1754,0.0586,0.234,1159.6287,0.137113,-418.001369,-417.993293,-417.992349,-418.03422,31.103,-1685.6473062681,-1695.688705286,-1705.171621294,-1569.7614541841
gdb_15606,OC1COCC1C=O,3.62245,1.58295,1.29179,2.9326,61.41,-0.2495,-0.0259,0.2237,943.1315,0.12985,-420.877531,-420.869465,-420.868521,-420.911127,28.052,-1535.98515475,-1545.143648605,-1554.034196117,-1429.79808177
gdb_126106,CCC#Cc1cnoc1,6.67976,0.6452,0.59268,3.5091,84.18,-0.2337,-0.0227,0.2111,1824.2063,0.124259,-400.724741,-400.716173,-400.715229,-400.759743,30.154,-1661.0075378741,-1669.8522772291,-1678.742197232,-1553.4650454541
gdb_105425,CCC1(CC1)OC=NC,2.58068,0.95321,0.7903,2.8247,87.15,-0.2458,0.0271,0.2729,1573.5637,0.191415,-404.336103,-404.325683,-404.324739,-404.37197,37.779,-2043.61483539,-2056.6287445411,-2069.076640574,-1896.502252939
gdb_45209,N=C1OC2CC3OC1C23,3.27394,1.83691,1.46327,3.8889,68.9,-0.2589,0.0032,0.2621,893.8276,0.126994,-437.865395,-437.859101,-437.858157,-437.896064,25.597,-1612.593335997,-1622.8644033091,-1631.754323312,-1502.075823408
gdb_10838,CC1COC(=O)OC1,4.89874,1.52011,1.21789,5.9449,61.43,-0.2778,0.0412,0.3191,969.2532,0.131307,-420.926725,-420.919205,-420.918261,-420.958908,27.085,-1566.854832496,-1576.355946265,-1585.246493777,-1459.781089299
gdb_109217,CNC1=NCC2(C)OC12,4.26145,1.07548,0.95848,2.2843,78.21,-0.2182,0.0223,0.2405,1290.7067,0.159184,-419.206946,-419.19799,-419.197046,-419.240395,33.348,-1814.306104047,-1825.572400633,-1836.241308651,-1685.424540573
gdb_107154,COC12CC1C1(CO1)C2,4.40061,1.04277,0.97568,1.5809,76.71,-0.2506,0.0835,0.3341,1264.7734,0.157588,-422.958733,-422.950175,-422.949231,-422.992089,32.431,-1819.4253224691,-1830.941995146,-1841.610903164,-1690.8455908241
gdb_77089,CC1C(OC1(C)C)C=O,2.33212,1.35562,1.07141,3.6365,79.56,-0.2412,-0.0248,0.2164,1233.2551,0.178716,-424.231469,-424.221294,-424.220349,-424.266733,37.039,-1990.2269971791,-2002.506093291,-2014.36036581,-1849.473590934
gdb_70169,OC12CC1NC(=O)C2=O,2.71184,1.74445,1.19486,4.3683,63.38,-0.2489,-0.0774,0.1714,976.6593,0.100708,-473.847813,-473.840161,-473.839217,-473.879921,28.998,-1465.22723991,-1472.8684170031,-1480.5723449961,-1368.727650872
gdb_108788,CC1(C=C(CO1)CO)C,2.96999,1.03415,0.92963,2.2662,82.03,-0.2252,0.0259,0.2511,1377.1034,0.179992,-424.234087,-424.224002,-424.223057,-424.269187,36.946,-1991.8698157411,-2004.205387663,-2016.059660182,-1851.01349802
gdb_15893,CNC1C(C)OC1=N,2.65332,1.99322,1.2636,2.9064,69.88,-0.2299,0.0258,0.2557,995.7073,0.153791,-381.110633,-381.102146,-381.101202,-381.143656,30.793,-1657.716880678,-1668.388298732,-1678.464838254,-1537.695116775
gdb_114437,COC1OC2C3NC1C23,3.38798,1.5597,1.41537,2.9963,70.05,-0.2157,0.0662,0.2819,970.0177,0.149112,-439.011655,-439.004276,-439.003331,-439.043608,28.904,-1704.0301824231,-1715.397507958,-1725.472792462,-1580.947429618
gdb_68510,CC12NC(C3CC13)C2=O,2.62988,1.83559,1.42562,1.7066,75.65,-0.2342,0.0058,0.24,965.7678,0.148951,-401.918824,-401.911386,-401.910442,-401.950382,29.899,-1782.453747207,-1793.7846772201,-1803.860589233,-1659.379152019
gdb_107399,CC1CC2NC2(CO)C1,3.70254,1.03364,0.92767,2.2948,81.71,-0.2319,0.0593,0.2912,1352.9986,0.195347,-404.337553,-404.328459,-404.327515,-404.371455,35.144,-2044.5247234401,-2058.3707095251,-2070.818605558,-1896.1790858041
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_84111,CC1N=C(N)C2OC12C,2.57469,1.54875,1.15906,1.8921,77.17,-0.2288,0.0169,0.2457,1121.97,0.159178,-419.216269,-419.207484,-419.20654,-419.249072,34.031,-1820.156370454,-1831.5299710791,-1842.198879097,-1690.869436166
gdb_62322,CC1(C#N)C2C3OC3C12,3.96927,1.32121,1.15753,3.8974,72.31,-0.2593,0.0068,0.2661,1044.7369,0.123152,-400.671769,-400.663978,-400.663034,-400.703992,29.821,-1627.767131126,-1637.099444974,-1645.989364977,-1518.4807911951
gdb_52981,CC#CC12CC1N=CN2,4.3819,0.94024,0.86684,3.0221,84.43,-0.218,0.0184,0.2364,1376.9408,0.136122,-380.842723,-380.83409,-380.833146,-380.877622,31.53,-1722.771366217,-1732.4638702311,-1741.946786239,-1608.4266762371
gdb_47532,O=C1OCOC2CC1C2,2.69761,1.80432,1.33167,3.824,67.6,-0.2606,0.0002,0.2608,961.9539,0.138385,-458.976138,-458.969138,-458.968194,-459.007622,27.655,-1694.0138837651,-1704.7304824671,-1714.213398475,-1577.374393372
gdb_38839,C1C2CC3COC(O3)C12,2.65691,1.96604,1.68012,1.5386,72.32,-0.2515,0.0744,0.3259,900.9472,0.16327,-423.023998,-423.017392,-423.016448,-423.054765,27.627,-1860.3796973541,-1873.121267599,-1883.7901756171,-1730.175344908
gdb_48386,O=CC1(OC1C#C)C=O,2.78434,1.2567,1.05154,2.5756,67.94,-0.2604,-0.0723,0.1881,1121.392,0.084138,-456.506896,-456.498049,-456.497105,-456.540866,30.673,-1400.2455454151,-1406.248924018,-1413.359856006,-1311.90796594
gdb_133689,CC(CC=O)C(F)(F)F,3.06253,0.89941,0.82007,1.3982,58.39,-0.2635,-0.0338,0.2297,1358.8102,0.118014,-569.414135,-569.404616,-569.403672,-569.449898,32.896,-1542.1629808551,-1550.4097041331,-1559.2996241361,-1434.8997299401
gdb_69741,CC12OC1C1N=COC21,3.57322,1.64856,1.42748,2.9132,67.47,-0.2499,0.02,0.2699,928.2556,0.125047,-437.858646,-437.851686,-437.850742,-437.889815,27.273,-1608.3582777561,-1618.211424074,-1627.1013440771,-1498.1545196671
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_49621,O=CC1C2N1CC21CC1,4.27661,0.96709,0.89035,3.6713,79.13,-0.2414,-0.0262,0.2151,1324.6986,0.146883,-401.891084,-401.883045,-401.8821,-401.923901,30.645,-1765.046647547,-1776.000444651,-1786.075729155,-1642.7620861901
gdb_32417,CCc1c[nH]c(c1O)C,2.882,1.22536,0.92616,1.6254,83.9,-0.1796,0.0515,0.2311,1319.8172,0.170059,-403.193933,-403.183805,-403.18286,-403.228925,36.726,-1954.7445007741,-1966.1645370651,-1977.425813579,-1820.45380972
gdb_81975,OC1C2OC2C(O)C1O,2.6422,1.65678,1.30949,1.4817,62.3,-0.2614,0.0583,0.3197,983.244,0.1369,-496.080277,-496.072614,-496.07167,-496.112012,30.639,-1622.6861907531,-1632.986123479,-1642.469039487,-1505.948181447
gdb_105221,CC(C)C1(CO)OC1C,1.81075,1.42721,1.09177,1.9064,81.39,-0.2534,0.0787,0.3321,1291.0019,0.202869,-425.41266,-425.401718,-425.400774,-425.448556,40.089,-2103.5833604841,-2117.1582626811,-2130.1991547191,-1949.8555781551
gdb_127347,CN1C=NC(OC=N)=N1,6.98078,0.87791,0.7837,5.3659,72.22,-0.2419,-0.0008,0.2411,1399.639,0.113864,-450.146094,-450.137766,-450.136822,-450.18041,28.5,-1479.255203605,-1487.360109849,-1495.657033847,-1377.04340014
gdb_102609,CCC(CC(N)=O)OC,1.94176,1.13462,0.77552,4.0188,79.52,-0.2338,0.0389,0.2727,1526.79,0.192201,-441.519499,-441.508441,-441.507496,-441.556733,39.207,-2022.021623191,-2034.6345540911,-2047.0818226151,-1875.5108218711
gdb_8569,O=C1CN2CC(C2)O1,4.19592,2.08954,1.77035,3.5384,60.2,-0.2293,0.0035,0.2328,754.275,0.121318,-399.796388,-399.790454,-399.789509,-399.826357,23.706,-1473.138873382,-1482.7466636811,-1491.043587679,-1371.309222898
gdb_20862,CCc1c(non1)C,3.13136,1.85347,1.27664,4.0912,66.03,-0.2889,-0.0329,0.256,963.5522,0.129871,-379.902313,-379.894315,-379.893371,-379.935245,28.243,-1527.336825712,-1536.537990179,-1545.428537691,-1420.6289202621
gdb_97181,CN=C1CCNC(=O)N1,2.68904,1.3483,0.92978,2.2231,76.98,-0.2452,0.0022,0.2474,1241.5614,0.149995,-435.332612,-435.324015,-435.323071,-435.366139,31.788,-1744.558478697,-1755.160870761,-1765.236782774,-1622.103234892
gdb_74003,CC1=C2CC=CC2CC1,2.67782,1.59744,1.06549,0.2294,90.97,-0.2154,0.0266,0.2421,1173.0479,0.184451,-349.985793,-349.977753,-349.976809,-350.018061,32.012,-2109.414801621,-2123.0348844661,-2134.889784494,-1967.293425756
gdb_121498,CCOC=NCC(C)O,3.39844,0.6709,0.62486,1.9085,83.52,-0.2316,0.0302,0.2617,1911.2624,0.190936,-441.480748,-441.469518,-441.468574,-441.518352,39.346,-1997.7050219321,-2010.210021284,-2022.657917317,-1851.426398942
gdb_102525,NC(C#N)C(CO)CO,2.11278,1.20625,0.84723,5.8322,71.96,-0.2591,0.0227,0.2818,1355.639,0.15818,-456.326584,-456.316062,-456.315118,-456.362291,37.463,-1752.704173026,-1762.987163009,-1773.656071027,-1624.983501202
gdb_93342,CC1COC(=N)N1C=N,2.19288,1.73499,1.0958,2.0534,76.45,-0.233,0.0052,0.2382,1119.7215,0.149417,-435.301918,-435.293382,-435.292437,-435.33527,31.534,-1725.297717451,-1735.938387564,-1746.013672068,-1602.732659571
gdb_5737,c1cn2c(c1O)CC2,3.93917,2.06956,1.38063,1.4328,69.19,-0.1808,0.0544,0.2351,857.1815,0.120425,-362.654437,-362.647394,-362.64645,-362.68696,26.065,-1520.739196086,-1529.6517064131,-1537.94925792,-1420.7682272601
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_64918,CC1(OC1(C)C#C)C=O,2.2465,1.48126,1.04288,2.4555,76.28,-0.254,-0.0387,0.2152,1172.5218,0.130399,-421.787849,-421.777812,-421.776868,-421.822858,35.85,-1712.5366944271,-1721.3481758051,-1730.831091813,-1598.3651969311
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_54302,CC(=O)C1(CC1)C2CC2,2.33846,1.49721,1.07812,2.845,83.36,-0.2401,-0.0109,0.2293,1205.8392,0.181402,-387.083843,-387.074589,-387.073645,-387.117882,35.432,-2034.2662063081,-2047.123865718,-2058.978765746,-1893.00012521
gdb_97728,CCC#CC1=CCCC1,5.44663,0.6228,0.57955,0.246,100.99,-0.211,-0.005,0.206,1998.3812,0.182832,-349.960267,-349.950563,-349.949619,-349.997425,34.798,-2093.397006887,-2105.9729147561,-2117.827814784,-1954.3441500321
gdb_121389,OCCC1COCC=C1,4.31814,0.78411,0.698,1.7634,81.39,-0.2443,0.0199,0.2642,1619.7804,0.183033,-424.221611,-424.212364,-424.21142,-424.256277,34.138,-1984.0410134571,-1996.902437921,-2008.757337949,-1842.91235683
gdb_133594,FC(F)(F)C1CC=CC1,3.15236,1.20586,1.05701,2.0562,61.94,-0.2497,0.0175,0.2672,1120.0731,0.122088,-532.279682,-532.271862,-532.270918,-532.312827,29.179,-1594.468366041,-1603.7818546191,-1612.6717746221,-1485.818320236
gdb_121910,CCCCC(C)C(C)C,3.22492,0.61716,0.54692,0.061,100.54,-0.2916,0.0839,0.3755,2211.6773,0.272935,-354.778797,-354.766376,-354.765431,-354.817441,45.242,-2605.661469001,-2623.6408568691,-2640.239097428,-2414.057243432
gdb_36735,N#CCCC1CCCO1,5.21473,0.70726,0.65888,5.2438,80.28,-0.2568,0.0423,0.2991,1688.1849,0.171997,-403.179574,-403.170445,-403.1695,-403.215068,32.598,-1945.734099043,-1957.781016825,-1969.042293339,-1811.758417507
gdb_18755,CC1CN2CC(O)C12,2.74128,2.32508,1.55717,1.5183,70.61,-0.2098,0.0531,0.2628,881.818,0.166134,-365.008424,-365.000614,-364.999669,-365.040981,29.799,-1742.183984641,-1754.169406541,-1764.838314559,-1615.492427577
gdb_123165,CCOCCCC1CO1,7.20908,0.45434,0.44271,2.3706,84.76,-0.2506,0.0897,0.3403,2507.6565,0.203412,-425.400105,-425.389283,-425.388339,-425.437818,37.41,-2095.7049849891,-2109.355188266,-2122.396080304,-1943.1173865131
gdb_23279,ON=C1C2CN2CC1O,2.85966,1.4709,1.17373,1.5542,71.7,-0.2321,-0.0127,0.2193,1060.4081,0.136576,-455.075664,-455.067666,-455.066722,-455.108155,30.991,-1595.59223466,-1605.681951871,-1615.164867879,-1479.2244556641
gdb_93802,CC1COC(C)C(=O)C1,2.39409,1.36584,1.02398,2.7669,78.66,-0.23,-0.018,0.212,1249.3181,0.182023,-424.259257,-424.249994,-424.24905,-424.293205,34.938,-2007.6642172711,-2020.5156015911,-2032.370501619,-1866.085009182
gdb_16258,N=C1OC2CC12C#N,3.48452,2.01404,1.44994,4.5081,61.43,-0.2908,-0.0147,0.2762,815.8686,0.084188,-377.49835,-377.491866,-377.490922,-377.529092,24.109,-1274.531647373,-1281.12864949,-1287.647212982,-1193.191420757
gdb_110165,COC1C(CC1=O)C#C,2.43415,1.23944,0.87496,1.5298,76.56,-0.2324,-0.0334,0.199,1305.4113,0.132448,-421.782622,-421.773222,-421.772278,-421.81734,33.681,-1709.2567048841,-1718.467909495,-1727.950825503,-1594.902602269
gdb_43180,N=C1C2OCC22CCN12,2.33249,2.16905,1.30215,4.111,73.92,-0.237,-0.0076,0.2295,970.0033,0.137432,-417.935159,-417.928026,-417.927082,-417.966742,27.92,-1644.099935378,-1654.733075383,-1664.215991391,-1527.418401882
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_100020,CCC(C)(O)C1(C)CN1,2.42244,1.21341,1.14292,2.8228,84.61,-0.231,0.0603,0.2913,1281.1143,0.215009,-405.533212,-405.522309,-405.521365,-405.568512,41.416,-2166.9598869571,-2181.4478147491,-2195.081702792,-2006.120545131
gdb_126930,CCNc1c[nH]nc1C,3.17617,1.01295,0.78057,2.4029,83.26,-0.1851,0.0378,0.2229,1484.0071,0.171729,-399.351161,-399.341515,-399.340571,-399.386113,35.025,-1892.531375987,-1904.253244107,-1915.51514813,-1757.8553944071
gdb_32248,Cc1c(cccn1)OC,2.56971,1.57541,0.98873,3.1781,83.46,-0.2218,-0.0115,0.2103,1185.6037,0.148511,-402.008269,-401.999851,-401.998907,-402.041384,31.34,-1838.5812897121,-1849.297260905,-1859.373172918,-1716.4837260371
gdb_11729,CCC12CC(=O)C1O2,5.38504,1.3295,1.21541,3.3004,65.7,-0.2427,-0.0262,0.2164,1010.2301,0.128671,-383.722332,-383.71461,-383.713665,-383.754662,28.409,-1575.2722382221,-1584.6472226821,-1593.537142685,-1468.5467625201
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_61363,CC(OC(=N)C#N)C=O,3.765,0.84326,0.75731,1.7374,69.57,-0.2747,-0.0661,0.2085,1447.387,0.109631,-453.961502,-453.952031,-453.951086,-453.99696,32.2,-1524.297172116,-1531.685463082,-1539.981759571,-1423.162174095
gdb_14439,CC12CC3COC1C23,4.15636,2.04311,1.76688,1.5921,70.78,-0.2215,0.0988,0.3203,813.4183,0.155483,-347.779219,-347.772602,-347.771658,-347.809531,26.777,-1747.3025755541,-1759.1486904561,-1769.225229978,-1626.1958485901
gdb_84000,CC12COCOC1C2O,2.20602,1.72643,1.45778,2.5694,70.52,-0.2314,0.082,0.3133,1015.0202,0.159411,-460.140071,-460.131626,-460.130682,-460.172668,32.448,-1796.5406967481,-1808.1276504331,-1818.796558451,-1667.2286621
gdb_74536,CC1=CC23CC4C2C1C34,4.62095,1.44076,1.2817,0.2525,85.44,-0.2068,0.0128,0.2196,1033.5213,0.160282,-348.653566,-348.646678,-348.645734,-348.68439,28.952,-1901.2819889921,-1913.8478567171,-1924.516764735,-1771.6254519031
gdb_67069,OC12C3CC1(CC2=O)O3,2.94065,1.72288,1.50701,2.1196,66.58,-0.2467,-0.0444,0.2023,895.6142,0.110415,-457.622349,-457.61521,-457.614266,-457.653567,28.742,-1472.3507220781,-1481.2029915411,-1489.499915539,-1368.9152760631
gdb_94237,CC1CCC1(O)CC=O,2.98993,1.12057,1.02846,2.595,78.93,-0.2518,-0.0343,0.2175,1273.1166,0.180197,-424.234747,-424.225135,-424.224191,-424.269122,36.075,-1992.2839716811,-2004.9163553601,-2016.7712553881,-1850.972709935
gdb_119511,OCCC12CC1C1NC21,3.97391,0.9268,0.86498,1.2653,78.69,-0.2052,0.0747,0.2799,1389.2323,0.170634,-403.051757,-403.043125,-403.042181,-403.085417,33.26,-1865.5277811901,-1877.8865709451,-1889.148474968,-1730.4012481481
gdb_67662,OC12C3CC4CC1N4C23,3.01806,1.88856,1.62546,2.5847,73.5,-0.2165,0.074,0.2904,888.4175,0.150311,-401.88968,-401.883166,-401.882222,-401.920086,27.741,-1764.1656249111,-1776.0763732401,-1786.152285253,-1640.3681393551
gdb_127155,CN(C)Cc1ccon1,4.24746,0.9357,0.83649,3.0647,78.45,-0.217,-0.0119,0.2051,1408.5393,0.159206,-419.182676,-419.173855,-419.172911,-419.217013,32.185,-1799.076460617,-1810.427470918,-1821.096378936,-1670.752125135
gdb_69910,CC12NC1C1CC2C1=O,2.73747,1.76383,1.41473,2.2877,75.0,-0.2357,0.0006,0.2364,967.9342,0.149031,-401.917651,-401.910363,-401.909419,-401.949079,29.601,-1781.71767915,-1793.1427355131,-1803.218647526,-1658.561507792
gdb_57027,CC(C#N)C1OCC1=O,2.4527,1.37128,0.92457,4.4732,69.99,-0.2737,-0.0496,0.2241,1214.5044,0.122343,-437.89245,-437.883529,-437.882585,-437.926864,31.36,-1629.570591992,-1638.1931931611,-1647.083113164,-1521.403100608
gdb_33050,CCOC1=COC(=N)O1,4.8047,0.90392,0.78312,3.4726,69.69,-0.2117,0.0319,0.2437,1433.5737,0.123203,-475.031006,-475.022477,-475.021533,-475.065254,30.608,-1579.8398762331,-1588.707833421,-1597.597753424,-1471.312194683
gdb_81407,CC1C2CC1C(C2)C=O,3.76744,1.04625,0.99296,3.1772,83.35,-0.2424,-0.0183,0.2241,1284.1281,0.183663,-387.092678,-387.084374,-387.08343,-387.125728,32.313,-2039.810248323,-2053.2640412831,-2065.118941311,-1897.9235608241
gdb_24322,c1cncc2c1c[nH]c2,4.04979,1.61617,1.15517,4.8738,82.36,-0.1932,-0.0303,0.1629,983.5834,0.117946,-379.746988,-379.740899,-379.739955,-379.777203,25.213,-1663.039412016,-1672.5511934381,-1680.848117436,-1559.126431652
gdb_122988,CC1(COCCO)CO1,3.75661,0.74292,0.67821,2.4987,76.38,-0.2637,0.0703,0.334,1701.8521,0.179725,-461.328252,-461.31788,-461.316936,-461.365001,36.796,-1914.2833479631,-1926.438197293,-1938.293097321,-1774.2057689111
gdb_108887,CNC1=NC(CO1)C#C,4.50853,0.93855,0.85761,2.0436,77.49,-0.2194,0.0423,0.2616,1368.194,0.135793,-417.987034,-417.977847,-417.976903,-418.021971,32.507,-1676.651964753,-1685.996201272,-1695.47911728,-1562.075096443
gdb_102973,COC(COC=O)C=O,2.13763,1.10563,0.85968,4.5114,66.69,-0.2587,-0.0454,0.2133,1366.5244,0.131728,-496.107986,-496.09785,-496.096906,-496.144745,33.489,-1640.0738376341,-1648.821940603,-1658.3048566111,-1526.488433544
gdb_82032,CC1C2NC2C1(O)C=O,2.68275,1.40588,1.23739,3.4111,73.1,-0.2388,-0.038,0.2008,1080.977,0.14628,-439.046151,-439.037567,-439.036623,-439.079162,32.66,-1725.6767328871,-1736.2879100771,-1746.36382209,-1603.257884604
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_84729,CC1=CC=CC=CC1O,2.35081,1.60003,1.25361,1.4781,87.91,-0.2182,-0.0388,0.1794,1095.5452,0.160316,-385.911009,-385.902551,-385.901607,-385.943748,32.816,-1926.153935716,-1937.7339868021,-1948.40289482,-1797.4430546901
gdb_57943,CC(O)C(=O)NC(N)=O,3.43215,0.92716,0.76294,6.0503,67.42,-0.2623,-0.0169,0.2455,1451.4647,0.134346,-492.34808,-492.338172,-492.337228,-492.383957,35.297,-1629.859873641,-1638.750421153,-1648.233337161,-1515.3608164471
gdb_64909,OC1(CC1(O)C#N)C#N,2.09382,1.71781,1.11901,6.0902,64.31,-0.3044,-0.0227,0.2817,1043.8556,0.08622,-452.727649,-452.718704,-452.71776,-452.761095,32.045,-1377.8949298531,-1383.836185065,-1390.947117053,-1288.868345496
gdb_115729,CCC1OCC1N1CC1,2.79834,1.1224,0.87215,2.5029,83.33,-0.2382,0.0787,0.3169,1403.5731,0.193582,-404.298187,-404.288676,-404.287732,-404.333727,34.61,-2019.8222041461,-2033.406518978,-2045.854415011,-1872.504426252
gdb_100467,COC(C)C#CC(C)O,3.64626,0.59601,0.58061,2.6936,85.97,-0.2503,0.0353,0.2855,2044.5122,0.178318,-424.183873,-424.172289,-424.171345,-424.222652,39.891,-1960.3600788151,-1971.7550147461,-1983.609914774,-1821.812366705
gdb_32314,OCC1=CC=COC1=N,2.71972,1.46551,0.95796,1.5373,77.19,-0.209,-0.0393,0.1697,1162.8248,0.125143,-437.913233,-437.90515,-437.904206,-437.946109,30.159,-1642.6121115391,-1651.7605652501,-1660.650485253,-1533.4795113131
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_96237,CC1COCC=CC1O,2.3154,1.54113,1.09082,1.7604,80.56,-0.2439,-0.0005,0.2435,1180.01,0.182818,-424.220142,-424.210891,-424.209946,-424.254266,34.874,-1983.1192027361,-1995.978117164,-2007.832389683,-1841.650436231
gdb_107925,COC12CC3C1C2C3O,3.80704,1.17299,1.0881,1.0757,75.09,-0.2384,0.0803,0.3187,1170.8474,0.158613,-422.954231,-422.94597,-422.945025,-422.986934,32.104,-1816.6002769511,-1828.3033198011,-1838.97160031,-1687.6107819291
gdb_68072,OC12CC(O)(C1)C=CC2,2.62499,1.70554,1.24573,1.7853,75.5,-0.2373,0.0143,0.2516,1030.968,0.159324,-423.022868,-423.014966,-423.014022,-423.054363,32.979,-1859.6706121841,-1871.5989307651,-1882.267838783,-1729.92308629
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_89534,CC1CC2(O1)C1CC2C1,4.09203,1.19092,1.10107,1.467,83.22,-0.2341,0.0965,0.3306,1199.8518,0.183235,-387.033844,-387.025932,-387.024988,-387.066439,31.762,-2002.891383817,-2016.5911603051,-2028.446060333,-1860.719179723
gdb_78358,CC1C2N1C(C)C21CC1,2.60712,1.35892,1.08595,1.4172,87.07,-0.2202,0.0877,0.3078,1238.4512,0.1935,-367.160676,-367.151615,-367.15067,-367.193879,35.386,-2070.20866681,-2084.075988201,-2096.523256725,-1921.680424055
gdb_94933,CC1(C)C2C(O)CCN12,2.40439,1.498,1.26423,2.0084,81.64,-0.2167,0.0645,0.2811,1136.9704,0.194066,-404.331895,-404.322507,-404.321563,-404.365553,36.088,-2040.974277518,-2054.635775957,-2067.08367199,-1892.475527686
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_121591,CCCNC(=O)C(=N)N,4.06422,0.72489,0.64764,1.3621,79.74,-0.237,-0.0165,0.2205,1772.5948,0.170818,-436.522447,-436.511946,-436.511002,-436.559479,37.208,-1863.339029798,-1874.5237502141,-1885.785654237,-1729.712243266
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_44846,N=C1OC2CC1N1CC21,3.43429,1.68717,1.54037,3.9014,72.36,-0.2491,0.0242,0.2733,905.2131,0.139954,-417.987794,-417.981604,-417.98066,-418.018101,26.302,-1677.128871593,-1688.353752585,-1697.836668593,-1559.646636613
gdb_17969,C1COCC=CCO1,2.71364,2.33426,1.4499,0.9267,68.77,-0.2368,-0.0062,0.2306,884.8423,0.155718,-384.913462,-384.906275,-384.90533,-384.944591,27.962,-1694.865413478,-1706.353220741,-1716.429132754,-1574.015337695
gdb_114292,CCC1OC2C(C#N)C12,2.33426,1.48078,1.10047,4.589,76.12,-0.258,0.0259,0.284,1154.2297,0.147271,-401.921524,-401.913006,-401.912062,-401.954989,31.595,-1784.148021507,-1794.8012418,-1804.877153813,-1662.270085982
gdb_18156,CN=C1OC2C(O)C12,4.53486,1.49057,1.41869,1.9165,64.51,-0.246,0.0149,0.2609,923.9974,0.11784,-399.753047,-399.745501,-399.744556,-399.78508,27.621,-1445.942005813,-1454.538251604,-1462.835175602,-1345.407533905
gdb_52158,O=CCCC1C2CCN12,4.0286,0.78651,0.74929,2.8442,79.72,-0.2331,-0.0232,0.2099,1553.1379,0.170438,-403.106024,-403.097123,-403.096179,-403.141175,32.354,-1899.5808120931,-1911.770801927,-1923.03270595,-1765.3898949701
gdb_47902,C1CCOC(=O)C=CC1,2.41941,1.68215,1.17288,3.5765,78.0,-0.265,-0.0503,0.2147,1084.4106,0.161195,-423.060284,-423.052251,-423.051307,-423.093046,30.943,-1883.1494889281,-1894.99560383,-1905.664511848,-1754.197016937
gdb_16948,CC1=CC2COC1C2,3.69955,2.01005,1.84722,1.3496,72.31,-0.2308,0.0183,0.2491,821.0543,0.156105,-347.809943,-347.803296,-347.802352,-347.840405,26.786,-1766.58216207,-1778.4094517021,-1788.485991224,-1645.569561456
gdb_132853,Cc1cc(c[nH]c1=O)F,3.03829,1.33225,0.9314,2.1971,72.97,-0.2118,-0.0421,0.1697,1158.9233,0.112937,-461.984852,-461.977114,-461.976169,-462.017136,29.308,-1590.993848708,-1599.47024028,-1607.7665367691,-1488.2624677911
gdb_118094,CCCC(O)C1(C)CO1,3.12161,0.87722,0.7639,1.6919,82.19,-0.26,0.0852,0.3452,1604.138,0.203345,-425.417495,-425.406942,-425.405997,-425.45333,39.053,-2106.617366499,-2120.4363696971,-2133.4766342261,-1952.851306121
gdb_75085,CC1=CCC(=O)C2NC12,2.98143,1.40111,1.1009,3.2188,78.5,-0.2257,-0.0177,0.2079,1131.169,0.148444,-401.960172,-401.952158,-401.951214,-401.992684,30.959,-1808.3999893391,-1819.3694741681,-1829.445386181,-1685.9240377371
gdb_133796,CCCC(C)C(F)(F)F,2.791,0.85934,0.76811,2.1719,68.18,-0.3266,0.0822,0.4088,1542.7008,0.165678,-534.680873,-534.670593,-534.669649,-534.717001,36.659,-1845.5340894321,-1856.8581168461,-1868.1200208691,-1712.0139794301
gdb_58863,CC(C)C12CC1CC2C,2.37938,1.35516,1.04069,0.3587,92.37,-0.2413,0.0794,0.3206,1311.3454,0.228191,-352.341674,-352.331658,-352.330714,-352.376218,38.891,-2332.0480922221,-2347.9824282591,-2362.209312307,-2164.6130032971
gdb_127749,Cn1c(c(nn1)O)C#N,2.15673,1.9087,1.01911,2.0607,69.05,-0.2553,-0.0538,0.2015,1067.4681,0.090278,-448.939986,-448.93206,-448.931116,-448.972811,28.025,-1350.263198547,-1356.843257921,-1363.954189909,-1260.486740935
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_58179,CC(C)N(C)C(=O)C=O,2.71331,1.08326,0.91656,2.8111,78.28,-0.2471,-0.0703,0.1769,1356.3057,0.16803,-440.319181,-440.3085,-440.307555,-440.356072,37.154,-1896.6628952431,-1907.735291548,-1918.996568062,-1763.307820108
gdb_42954,O=C1C2CN2C2COC12,2.66061,1.97394,1.40538,2.7282,67.72,-0.243,-0.0458,0.1972,915.3549,0.126066,-437.845577,-437.838887,-437.837943,-437.876673,26.469,-1600.157362635,-1610.179936383,-1619.069856386,-1489.907796389
gdb_78789,CC1C2C3C2C1(O)C3=O,2.19645,1.85313,1.59702,2.7128,71.54,-0.2413,0.0049,0.2462,948.8439,0.135091,-421.800604,-421.792755,-421.791811,-421.832561,30.813,-1720.5405717221,-1730.7250427921,-1740.2079588,-1604.4539167581
gdb_74302,CC1=NC(C)(CO1)C=O,2.77328,1.22873,1.15379,2.1017,74.06,-0.2424,-0.0293,0.2131,1174.0239,0.145753,-439.126071,-439.116814,-439.11587,-439.160574,33.026,-1775.8272521671,-1786.0161158,-1796.092027813,-1654.344647312
gdb_95451,CC1OCC=C1C1CN1,2.91984,1.19843,0.95049,0.8603,82.03,-0.229,0.0111,0.24,1283.6691,0.17141,-403.125468,-403.116637,-403.115693,-403.159965,32.559,-1911.7820970891,-1924.0160125531,-1935.277916576,-1777.18078908
gdb_56259,CC(=O)NCCC1CO1,5.3526,0.61775,0.59639,2.5985,77.22,-0.243,0.0335,0.2765,1887.136,0.169181,-440.299077,-440.288674,-440.28773,-440.337163,35.529,-1884.0474543071,-1895.294298114,-1906.556202137,-1751.442252427
gdb_90209,CC1OC23CN4C2CC134,3.18613,1.72201,1.52867,0.6992,76.55,-0.218,0.0274,0.2454,938.1825,0.146901,-401.757441,-401.750211,-401.749267,-401.788559,29.524,-1681.18446226,-1692.645914145,-1702.721826158,-1557.833763112
gdb_94141,NC1CCC1(C#N)C#N,1.93012,1.52944,1.3183,5.7556,73.96,-0.2637,-0.0077,0.256,1077.0484,0.124742,-396.934574,-396.925746,-396.924801,-396.968055,32.202,-1631.804524032,-1640.4854835381,-1649.374776032,-1522.947400257
gdb_19379,OCC12OC1C1NC21,4.2039,1.74035,1.5065,2.7553,60.57,-0.2191,0.0492,0.2683,850.9864,0.11765,-399.680111,-399.672992,-399.672048,-399.711553,27.0,-1400.1740093891,-1409.038201523,-1417.33575303,-1299.268679662
gdb_87545,CN1CC11C2CC2C1=O,2.57366,1.61337,1.18912,4.1689,78.07,-0.2266,-0.0154,0.2112,1077.752,0.146939,-401.902271,-401.89411,-401.893166,-401.93488,31.18,-1772.06659073,-1782.9438317361,-1793.019743749,-1649.6515075011
gdb_71647,CC12CN3C4C(C1)C4C23,3.09519,1.88783,1.62604,1.5569,80.51,-0.2044,0.08,0.2844,920.1798,0.173666,-365.961397,-365.954659,-365.953714,-365.991928,28.984,-1945.501920713,-1959.049840023,-1970.311116537,-1808.667935682
gdb_117129,CCCC(=O)N(C)C=N,4.17973,0.76713,0.65871,1.9393,83.96,-0.2471,-0.0117,0.2354,1730.5864,0.181285,-420.451636,-420.440978,-420.440034,-420.488378,37.159,-1967.508661343,-1979.484043099,-1991.3389431271,-1827.3225232341
gdb_2278,N=COC1COC1,9.89141,1.33616,1.26059,3.1311,56.58,-0.2589,0.018,0.2769,916.6208,0.113054,-361.677945,-361.670887,-361.669942,-361.711017,23.643,-1302.662875843,-1310.676165773,-1318.380721275,-1211.907504191
gdb_115545,CNC1CNC1(C)C#N,2.65197,1.10903,1.06404,3.6656,80.53,-0.2337,0.0245,0.2582,1277.9132,0.170822,-399.309402,-399.299572,-399.298628,-399.344262,35.62,-1866.327227656,-1877.9336341201,-1889.195538143,-1731.593515248
gdb_112128,CCC1C=CCOC=N1,2.9635,1.21314,0.95566,1.8339,83.28,-0.2402,0.0061,0.2463,1288.4817,0.171623,-403.149929,-403.140965,-403.140021,-403.184641,32.941,-1927.1315947381,-1939.2820515051,-1950.543955528,-1792.6652011641
gdb_132713,c1cc(ccc1C#N)F,5.66049,0.97277,0.83011,3.3895,75.38,-0.2638,-0.0515,0.2124,1235.0934,0.090901,-423.659642,-423.652763,-423.651819,-423.691183,26.074,-1523.9401194951,-1531.1790633191,-1538.289995307,-1434.3694848351
gdb_95708,CC1COC(=O)OCO1,3.5282,1.255,0.98456,4.5717,65.4,-0.273,0.018,0.291,1173.3555,0.136148,-496.137868,-496.129673,-496.128729,-496.171098,30.181,-1658.8250615721,-1668.7911595101,-1678.2740755181,-1543.025178221
gdb_8242,CC(O)CC1CCC1,4.68672,1.06512,0.92319,1.3299,78.69,-0.2569,0.0709,0.3278,1322.1349,0.199685,-350.199668,-350.190467,-350.189523,-350.23371,34.322,-2010.452867267,-2024.231709889,-2036.680233431,-1864.944825329
gdb_69974,CC12OC1C1CCC21C,2.4117,1.82832,1.36783,1.7642,81.62,-0.2426,0.0791,0.3217,1046.7146,0.181483,-387.045877,-387.037377,-387.036432,-387.078208,33.973,-2010.4421996141,-2023.77300081,-2035.627273329,-1868.104333144
gdb_10496,CC#CC1(CO)CN1,3.02164,1.29129,1.0166,2.4142,74.19,-0.2337,0.0398,0.2735,1197.6614,0.140963,-363.806646,-363.797465,-363.796521,-363.841831,31.87,-1615.9090935531,-1625.2570951261,-1634.740638643,-1504.2375919131
gdb_40569,C1OC1C1=NCCCO1,3.99569,1.10545,0.94349,3.0077,74.1,-0.2437,0.007,0.2506,1258.1582,0.149005,-439.074732,-439.066717,-439.065773,-439.108378,29.556,-1743.611567616,-1754.579797427,-1764.65570944,-1621.5911875481
gdb_28574,CC1=CN=C(O1)C1CN1,5.35885,0.98332,0.88769,2.5616,78.05,-0.2206,0.0014,0.222,1320.6633,0.137508,-418.023572,-418.01549,-418.014546,-418.056875,29.453,-1699.579888595,-1709.617522559,-1719.100438567,-1583.977670579
gdb_25965,CC(=O)Nc1cnco1,4.96392,0.96049,0.92088,4.0688,68.19,-0.247,-0.0053,0.2418,1277.4828,0.112567,-454.003485,-453.994971,-453.994027,-454.038803,29.222,-1550.6418824631,-1558.6306995421,-1566.92762354,-1449.419033182
gdb_104772,COC1(CO)CC1C=O,2.73682,1.09339,0.91639,1.7408,73.82,-0.2493,-0.0246,0.2247,1307.8819,0.156088,-460.13974,-460.129735,-460.128791,-460.175021,35.586,-1796.3329912691,-1806.941030914,-1817.609938932,-1668.7051907771
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_81464,OC1C2CC1C1OC1C2,2.95424,1.5756,1.43265,1.9225,73.25,-0.2531,0.0763,0.3294,982.8694,0.161506,-422.999221,-422.992086,-422.991142,-423.030266,29.676,-1844.831906861,-1857.241524845,-1867.9104328631,-1714.8020019171
gdb_113764,CCN1CC1C(C)C=O,2.40016,1.04817,0.89929,1.833,84.44,-0.2297,-0.023,0.2067,1442.6644,0.191599,-404.327234,-404.316783,-404.315839,-404.363754,37.37,-2038.049458069,-2051.043914441,-2063.491810474,-1891.346638995
gdb_5124,Cn1ccc(c1O)O,3.46184,2.03046,1.2939,1.251,64.02,-0.1719,0.0568,0.2287,899.1381,0.118208,-399.819234,-399.810911,-399.809967,-399.851941,29.949,-1487.474943996,-1495.583615294,-1503.881166801,-1387.363413154
gdb_98215,CC(C(N)=O)C(=O)CO,2.33148,1.1645,0.91482,5.1772,68.88,-0.2631,-0.03,0.2331,1310.2161,0.144551,-476.271062,-476.260461,-476.259516,-476.309363,36.549,-1730.134556823,-1739.479420851,-1749.554705355,-1610.779207478
gdb_56409,OC(C#N)C#CC1CC1,3.99473,0.67518,0.60953,4.6336,81.11,-0.2615,-0.0094,0.252,1784.4969,0.123029,-400.705524,-400.696158,-400.695214,-400.74119,32.84,-1648.948697421,-1657.2926845941,-1666.182604597,-1541.822870977
gdb_108851,CCC1=CC(O)CC1=O,2.93448,1.1306,0.88716,2.0274,79.34,-0.2403,-0.05,0.1904,1336.9597,0.158563,-423.068777,-423.059516,-423.058572,-423.103562,33.87,-1888.4789228651,-1899.554456715,-1910.2233647331,-1760.7959015811
gdb_77797,OC1C2C(=O)OC12C#C,2.7315,1.45599,1.11463,4.5138,67.06,-0.2663,-0.0217,0.2446,1051.7468,0.086569,-456.509926,-456.501979,-456.501035,-456.542434,29.584,-1402.1468976851,-1408.715034388,-1415.825966376,-1312.891900052
gdb_80861,CC1C2CC1(O)C(C)C2,2.20339,1.63229,1.34148,1.2074,84.75,-0.2477,0.0725,0.3202,1122.2589,0.20622,-388.290511,-388.281416,-388.280472,-388.323388,36.332,-2163.609616406,-2178.3441552351,-2191.385047273,-2008.2434080781
gdb_63765,CC1(C)OC2C(C#N)C12,3.06749,1.39318,1.16046,4.823,76.36,-0.2565,0.0261,0.2826,1098.5633,0.146117,-401.928321,-401.919695,-401.918751,-401.961192,32.862,-1788.41320018,-1798.998649501,-1809.074561514,-1666.162524309
gdb_79044,CC1N2C3C4COC13C24,3.70094,1.65844,1.40754,0.6862,75.16,-0.236,0.0796,0.3156,957.4066,0.148584,-401.822969,-401.816192,-401.815248,-401.853759,28.034,-1722.303872012,-1734.0495854741,-1744.125497487,-1598.7473499121
gdb_21026,Cc1c(nn(n1)C)C,3.5188,1.82011,1.22737,0.1515,72.28,-0.234,0.0099,0.244,1000.89,0.14205,-360.070575,-360.061801,-360.060857,-360.104801,29.768,-1620.651806575,-1630.254576802,-1639.738120319,-1508.018333638
gdb_113040,CCC1CC(CC#C)C1,5.39812,0.662,0.62497,0.789,92.52,-0.2554,0.0564,0.3118,1853.479,0.204256,-351.122232,-351.112065,-351.111121,-351.157917,37.935,-2194.688882158,-2208.7513588481,-2221.792250886,-2041.3407427741
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_121923,COCCC(O)C(C)O,4.17181,0.62023,0.60013,1.9267,79.86,-0.2439,0.0604,0.3044,1969.0334,0.202444,-462.551963,-462.540443,-462.539499,-462.58933,40.697,-2054.3213939481,-2067.5329684341,-2080.573860472,-1901.2606536861
gdb_77845,CC1C2C(C#N)N2C1=O,2.15037,1.62287,1.51309,4.9035,69.32,-0.2677,-0.0402,0.2275,978.5104,0.111998,-416.794901,-416.786831,-416.785887,-416.827645,29.437,-1556.42939797,-1564.6974565541,-1572.994380552,-1453.8473641951
gdb_129630,C(CO)c1c([nH]nn1)N,3.12302,1.25247,0.92684,4.5315,71.28,-0.2074,0.0191,0.2265,1212.6393,0.137971,-451.320168,-451.311695,-451.310751,-451.353594,31.793,-1588.1455853571,-1597.936608284,-1607.419524292,-1472.00433711
gdb_127345,Cn1cnc(n1)NC=N,6.85266,0.84387,0.75492,4.4966,78.67,-0.2123,0.0066,0.2189,1459.9585,0.12691,-430.281783,-430.273371,-430.272427,-430.315448,29.69,-1552.130333811,-1561.071082043,-1569.961002046,-1442.772457854
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_126138,CCC(=O)n1nnnn1,4.69186,1.07846,0.8864,4.2612,64.64,-0.3112,-0.0985,0.2128,1238.3971,0.099453,-466.152249,-466.144084,-466.143139,-466.186225,27.803,-1334.513350156,-1341.8313601141,-1349.5346605981,-1238.465567598
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_124789,CC(O)C1=NN(C)N=C1,3.55839,1.06934,0.924,1.8725,75.12,-0.2529,-0.0074,0.2455,1309.0721,0.147796,-435.27526,-435.265877,-435.264933,-435.311367,32.686,-1708.569582529,-1718.678752519,-1728.754664532,-1587.7333119441
gdb_106523,OCC12CC(C1)CCC2,2.94222,1.31932,1.13944,1.21,84.73,-0.26,0.0736,0.3337,1187.7304,0.208526,-388.290794,-388.28238,-388.281436,-388.3234,33.994,-2163.7872014531,-2178.949073911,-2191.989965949,-2008.2509381861
gdb_102829,OCC(CC=O)N1CC1,1.98039,1.38075,0.923,0.4002,76.04,-0.245,-0.0254,0.2196,1297.5737,0.169082,-440.255948,-440.246313,-440.245369,-440.291004,34.77,-1856.9836186461,-1868.712389365,-1879.974293388,-1722.477064496
gdb_68837,CC12CC3(CO3)C1(C)N2,2.75516,1.44062,1.20593,1.6298,80.17,-0.2223,0.0728,0.2952,1126.5504,0.169224,-403.092801,-403.083817,-403.082873,-403.125954,34.484,-1891.2832605861,-1903.4211671731,-1914.683071196,-1755.838580481
gdb_132813,c1c(c(c(cn1)F)F)F,2.34731,1.78316,1.01335,0.1122,56.43,-0.2709,-0.0383,0.2327,999.1248,0.06462,-545.934864,-545.928207,-545.927262,-545.966195,24.747,-1230.173036163,-1235.7729264791,-1241.6972389481,-1153.503986543
gdb_68691,CC12OC(CCO1)C=C2,2.6678,1.89973,1.58247,1.9435,74.57,-0.2487,0.0028,0.2515,939.5285,0.16085,-423.039541,-423.032256,-423.031311,-423.070612,30.271,-1870.1330697411,-1882.4485613751,-1893.116841884,-1740.1194800311
gdb_653,OC1C2CC1C2,7.03621,3.45239,3.19279,1.4563,53.19,-0.2526,0.0751,0.3278,484.8841,0.121175,-270.375081,-270.369961,-270.369017,-270.403214,20.256,-1301.741065122,-1310.971095003,-1318.676905523,-1210.892194629
gdb_84050,CC1C=C(C#N)C2CN12,3.5842,1.20016,0.99645,3.7611,81.18,-0.2434,-0.0518,0.1915,1186.7295,0.137103,-380.870023,-380.862172,-380.861228,-380.902361,30.025,-1739.902361917,-1750.085577969,-1759.568493977,-1623.950621388
gdb_76913,CC1(O)C(O)C1C1CO1,2.4283,1.1583,1.0021,2.9432,72.37,-0.2424,0.0638,0.3063,1269.0698,0.156114,-460.111141,-460.101419,-460.100474,-460.145747,35.93,-1778.3868613781,-1789.1724860701,-1799.8407665791,-1650.335492311
gdb_117011,CCOC(=N)C#CCC,4.69048,0.57372,0.51813,1.9446,89.84,-0.2506,-0.0139,0.2366,2184.6583,0.168815,-403.139526,-403.128732,-403.127788,-403.177019,37.097,-1920.603618611,-1931.605733908,-1942.867637931,-1787.882327566
gdb_71498,CC12CC3C1C(=O)CN23,2.91868,1.59865,1.44641,2.4242,76.12,-0.2207,-0.0167,0.2041,979.8205,0.148335,-401.914881,-401.907558,-401.906614,-401.946395,29.418,-1779.97947922,-1791.3825727681,-1801.458484781,-1656.8772736361
gdb_14978,COC1CCN=CO1,4.68247,1.51255,1.20912,2.0682,65.81,-0.2516,0.0254,0.2769,994.5817,0.143259,-401.008658,-401.000994,-401.00005,-401.040955,27.735,-1605.9975888981,-1616.2968941151,-1625.780437632,-1492.257817594
gdb_123301,C#Cc1c2n(nn1)CC2,3.75399,1.34642,1.00369,5.3849,79.19,-0.2343,-0.0041,0.2302,1112.3861,0.101934,-395.658132,-395.650909,-395.649965,-395.690022,27.059,-1458.6773009681,-1466.5883069311,-1474.292234924,-1362.1927721461
gdb_98325,CCC(=O)N(C)CC#C,3.53016,0.86284,0.76775,3.2342,83.41,-0.2421,0.0266,0.2688,1549.6053,0.16785,-403.144728,-403.133893,-403.132949,-403.181662,37.824,-1923.867920429,-1934.844307857,-1946.10621188,-1790.7958518531
gdb_129724,NC1=C(O)N=NNC1=O,2.445,1.9271,1.07833,2.0433,67.76,-0.2129,-0.0552,0.1578,1002.566,0.090959,-486.084296,-486.076827,-486.075883,-486.115982,28.641,-1304.143169574,-1311.009373052,-1318.12030504,-1213.395955539
gdb_60846,CC1(CC1O)C(O)C=O,2.44375,1.14719,1.11131,1.7442,72.15,-0.2535,-0.0376,0.2159,1220.4998,0.15594,-460.15065,-460.140822,-460.139878,-460.185481,36.175,-1803.1791144591,-1813.898223197,-1824.5671312151,-1675.268934917
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_30961,CNC1=C(N)OC(=N)N1,2.46307,1.38434,0.92101,3.739,74.65,-0.1761,0.0494,0.2254,1249.6297,0.137196,-451.335558,-451.326471,-451.325527,-451.369398,33.53,-1597.802948867,-1607.208681268,-1616.691597276,-1481.921489346
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_55049,CC(=O)C1OC1CC#C,3.51127,0.86483,0.84615,1.1686,75.29,-0.253,-0.0318,0.2212,1417.3496,0.131611,-421.785766,-421.775999,-421.775055,-421.821655,34.326,-1711.2295931801,-1720.2105019881,-1729.693417996,-1597.610303604
gdb_24721,C1OC2C1N1C=NC=C21,4.35912,1.50827,1.29403,3.7333,71.11,-0.2274,0.0159,0.2432,945.8234,0.115974,-416.771713,-416.765474,-416.764529,-416.802613,24.275,-1541.878719278,-1551.295746841,-1559.59204333,-1438.139558907
gdb_110870,COC1C2OC(C)C12O,2.2199,1.47649,1.23521,1.6342,71.96,-0.2237,0.0719,0.2956,1130.2013,0.156263,-460.098184,-460.088667,-460.087723,-460.132387,34.817,-1770.2562272651,-1781.170491302,-1791.83939932,-1641.951972071
gdb_54379,[O-]C(=O)C12C3CC1[NH2+]C23,3.30768,1.35641,1.26765,4.538,69.03,-0.2453,0.0035,0.2488,1025.8461,0.125829,-437.848991,-437.841758,-437.840814,-437.881351,27.813,-1602.2996783611,-1611.981514722,-1620.871434725,-1492.843283491
gdb_70852,CC12CC3(C)C4C1C2N34,3.5864,1.57524,1.31877,1.7761,81.29,-0.2165,0.0746,0.2911,1035.4913,0.171614,-365.969326,-365.961651,-365.960706,-366.000772,31.469,-1950.4774395741,-1963.4373829511,-1974.698659465,-1814.2176252781
gdb_48889,O=CC12CC3C(C1)OC23,3.23843,1.52768,1.37041,3.4626,72.68,-0.2451,-0.0293,0.2158,969.6204,0.136973,-421.790289,-421.783426,-421.782482,-421.82182,27.307,-1714.067816387,-1724.8710113311,-1734.353927339,-1597.7138425891
gdb_21844,c1c[nH]nc1OC=O,7.87077,1.24016,1.08834,5.6743,57.76,-0.2549,-0.0059,0.249,991.0882,0.08524,-414.695038,-414.688402,-414.687458,-414.726468,23.449,-1261.279284802,-1267.780278042,-1274.298841534,-1180.114760706
gdb_122397,CCCOC1CC(=O)C1,6.3134,0.60053,0.5731,3.1273,81.1,-0.2409,-0.0198,0.2211,1957.9139,0.179633,-424.232442,-424.222431,-424.221487,-424.268742,35.753,-1990.8375634361,-2003.219571024,-2015.074471052,-1850.734256515
gdb_47660,C1CN=COCCC1=O,2.31234,1.79451,1.19412,2.1264,72.57,-0.2456,-0.0263,0.2193,1046.7834,0.148966,-439.101063,-439.093075,-439.09213,-439.133694,30.242,-1760.1345070951,-1771.119679649,-1781.194964153,-1637.477205392
gdb_66267,CC1(OCCC1=O)C#C,2.03105,1.63821,1.43604,1.8165,74.13,-0.2431,-0.0325,0.2105,1038.5287,0.133499,-421.815285,-421.806386,-421.805441,-421.848807,33.118,-1729.7530313511,-1739.278617971,-1748.76090647,-1614.6484279721
gdb_8777,CN=C(C(=O)C#C)N,3.181,1.63328,1.08744,2.0545,69.74,-0.2452,-0.0777,0.1675,1036.382,0.104567,-378.701774,-378.692978,-378.692034,-378.735097,31.028,-1401.839418275,-1408.762725072,-1416.467280574,-1308.747830616
gdb_121327,COCC1CCOC1=N,3.08878,1.11676,0.86685,2.666,76.91,-0.2446,0.0258,0.2704,1349.2955,0.171544,-440.292919,-440.283676,-440.282732,-440.328202,33.088,-1880.1832538851,-1892.1580081321,-1903.419912155,-1745.819144278
gdb_14781,COCCOCC=O,14.46446,0.56969,0.55577,2.8094,67.01,-0.2584,-0.029,0.2294,1921.2668,0.149635,-422.054878,-422.044812,-422.043868,-422.091714,32.195,-1646.929373459,-1656.609954802,-1666.686494324,-1529.4044678671
gdb_106902,COC12CC1C(=O)C2O,2.95138,1.30671,1.08754,2.3885,69.77,-0.2352,-0.0202,0.215,1136.1752,0.133434,-458.929509,-458.920456,-458.919511,-458.963578,32.661,-1664.7537666041,-1674.182089329,-1683.664377828,-1549.7363869761
gdb_114846,OCC1CC2COC1C2,3.10444,1.2724,1.20123,0.3077,77.02,-0.2377,0.0804,0.3181,1137.3262,0.18536,-424.233222,-424.225271,-424.224327,-424.265754,31.497,-1991.3270204561,-2005.0016965841,-2016.856596612,-1848.8592596231
gdb_31820,CCc1ncc(cn1)O,4.65069,1.00463,0.88903,2.1903,78.81,-0.2417,-0.0378,0.204,1316.7495,0.137078,-418.069077,-418.060805,-418.05986,-418.102845,30.633,-1728.13468564,-1738.0530928941,-1747.535381393,-1612.824259309
gdb_126897,CCNc1c(cno1)C,3.08731,1.05716,0.80212,4.1092,81.15,-0.1981,0.0195,0.2176,1446.0978,0.158736,-419.210005,-419.200382,-419.199438,-419.245744,33.857,-1816.2256540781,-1827.0734021611,-1837.742310179,-1688.7810862141
gdb_107126,CCC12CC1C1(O)CC21,3.22751,1.12347,1.08789,0.9997,82.55,-0.2049,0.0807,0.2856,1251.954,0.181051,-387.019702,-387.010762,-387.009818,-387.052988,35.342,-1994.0171515391,-2007.0718487751,-2018.926748803,-1852.2785561641
gdb_118310,CCN=C(C=O)OCC,2.6652,0.93066,0.7368,1.9575,81.13,-0.2396,-0.0705,0.1691,1602.0512,0.16771,-440.297892,-440.287275,-440.286331,-440.334386,36.698,-1883.3038561421,-1894.416413023,-1905.678317046,-1749.6996599341
gdb_13584,CC1CN1C(=N)C=O,4.22926,1.39443,1.1608,3.3842,68.65,-0.247,-0.0728,0.1742,1029.6828,0.129371,-379.903512,-379.89533,-379.894386,-379.936362,29.179,-1528.089209003,-1537.174911814,-1546.065459326,-1421.329847815
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_12246,CCC1OC(=O)C1C,3.30253,1.52421,1.16288,4.1357,68.03,-0.2676,0.0135,0.2812,1068.2517,0.153005,-384.981696,-384.973174,-384.97223,-385.014918,30.598,-1737.6828625841,-1748.332945332,-1758.4094848541,-1618.146163138
gdb_130574,C(#N)C(=O)c1nnon1,3.86333,1.25687,0.94834,1.347,56.59,-0.337,-0.1438,0.1931,1068.8684,0.040937,-483.603998,-483.596882,-483.595938,-483.636599,23.844,-1003.43709172,-1006.970594899,-1011.709542867,-940.005971964
gdb_50671,O=CC1OCOC11CC1,2.46028,1.65668,1.2153,2.4728,68.26,-0.2493,-0.0331,0.2162,1042.2152,0.134783,-458.942267,-458.934118,-458.933174,-458.976214,29.855,-1672.7595264261,-1682.755117287,-1692.238033295,-1557.6655907001
gdb_24628,c1c2n(cn1)CC23CC3,4.32409,1.31214,1.10254,4.1351,80.64,-0.2098,0.0401,0.2498,1095.0321,0.138793,-380.853178,-380.846111,-380.845167,-380.884834,27.595,-1729.331972812,-1740.0071559201,-1749.490071928,-1612.9522711451
gdb_125767,Cc1c(=O)cc(on1)N,3.22829,1.39278,0.97936,4.068,73.53,-0.2335,-0.0447,0.1888,1142.6088,0.111924,-453.958836,-453.950552,-453.949608,-453.991505,31.104,-1522.624233122,-1530.757377271,-1539.054301269,-1419.7391125
gdb_18495,N=COC1CC2NC12,6.21152,1.16841,1.09741,4.7762,68.07,-0.2376,0.0266,0.2642,1083.8738,0.130962,-379.861482,-379.854076,-379.853132,-379.894362,26.856,-1501.7150057331,-1511.287655528,-1520.17820304,-1394.974469815
gdb_54016,CC(=O)N(C=N)C(=N)N,2.20437,1.63839,0.96885,1.5683,74.29,-0.2428,-0.0241,0.2187,1181.8857,0.135769,-451.365979,-451.35667,-451.355726,-451.401029,33.866,-1616.892400156,-1626.158825559,-1635.641741567,-1501.770226525
gdb_73329,CC12CCC3=CCC1C23,2.59159,1.95108,1.37416,0.6343,88.09,-0.2181,0.0004,0.2184,1013.919,0.184947,-349.925609,-349.918229,-349.917285,-349.95675,31.083,-2071.6487999651,-2085.6830387501,-2097.537938778,-1928.8202214571
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_29527,c1c(c2c(o1)NCC2)N,3.14172,1.54227,1.05401,1.3656,75.63,-0.1658,0.0503,0.216,1101.1368,0.139377,-418.016577,-418.008896,-418.007952,-418.048532,29.908,-1695.19046314,-1705.479728213,-1714.962644221,-1578.742362992
gdb_17071,C(C1CC1)C1CCO1,5.30479,1.14283,1.02301,1.6115,75.19,-0.2387,0.0913,0.33,1200.0455,0.177522,-348.972268,-348.964098,-348.963154,-349.005818,29.977,-1868.099940581,-1880.748639494,-1892.011171026,-1735.654125987
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_45857,C1CC12C(=O)CN=CO2,2.65919,1.80074,1.18098,1.9069,70.76,-0.239,-0.0336,0.2054,1013.0216,0.124397,-437.898277,-437.890505,-437.889561,-437.932385,28.755,-1633.227086935,-1642.5706959451,-1651.460615948,-1524.867577797
gdb_74421,CC1=CC2(C)CN2C1=O,2.89667,1.48471,1.12704,4.181,79.37,-0.2461,-0.0453,0.2008,1123.5141,0.146934,-401.975458,-401.966894,-401.96595,-402.008472,32.16,-1817.9920919131,-1828.6164467921,-1838.692358805,-1695.8311498291
gdb_93840,CC1COC(C)C(O)C1,2.31784,1.33893,1.01924,0.3059,81.29,-0.2388,0.0691,0.3079,1283.4923,0.206017,-425.441213,-425.431643,-425.430699,-425.474878,37.21,-2121.5006249611,-2135.936469506,-2148.977361544,-1966.372870053
gdb_12403,OC1CCCOC1=N,3.02384,2.14561,1.33627,3.2454,65.5,-0.2607,0.0113,0.272,905.8709,0.144177,-401.020462,-401.013209,-401.012265,-401.051905,27.982,-1613.4047051341,-1623.9619165501,-1633.445460067,-1499.129041144
gdb_92639,CN1CC2OCCN=C12,3.13463,1.47975,1.12125,1.2539,78.33,-0.2219,0.0226,0.2445,1115.9348,0.161069,-419.186791,-419.178611,-419.177667,-419.219703,30.582,-1801.6586601521,-1813.411903722,-1824.08081174,-1672.440124345
gdb_80322,OC1C2NC(=NC12)C#N,3.70887,1.25289,1.20078,4.467,68.68,-0.2401,-0.0518,0.1882,1033.8475,0.101945,-432.857517,-432.849888,-432.848944,-432.889667,28.474,-1447.11733017,-1454.7729399701,-1462.476867963,-1350.539930016
gdb_71236,CC12CCC3OC1C3O2,2.81702,1.83605,1.66241,0.3264,73.11,-0.2366,0.0694,0.306,919.2132,0.160799,-423.002382,-422.995362,-422.994417,-423.033265,29.281,-1846.8154628101,-1859.2972443291,-1869.965524838,-1716.683901408
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_47931,C1COCOCCC1=O,2.14476,1.69635,1.1896,1.7249,71.51,-0.2458,-0.0229,0.2229,1085.2352,0.160373,-460.172195,-460.164013,-460.163069,-460.204999,31.204,-1816.6987958641,-1828.4507844161,-1839.1196924341,-1687.516655579
gdb_88678,CC1CC1C1CC1(C)O,3.01878,0.94013,0.86035,1.2817,87.41,-0.2409,0.0781,0.319,1490.1616,0.203524,-388.266679,-388.256421,-388.255476,-388.30212,38.919,-2148.6548219181,-2162.6595677801,-2175.699832309,-1994.8975466661
gdb_62342,CC1(C#N)C2CC(=O)C12,3.6514,1.11863,1.09321,2.7685,74.92,-0.2633,-0.0399,0.2234,1139.3822,0.123328,-400.753047,-400.744826,-400.743881,-400.785828,30.708,-1678.769807628,-1687.832292606,-1696.7215851,-1569.833617719
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_11193,N=C1OCC(C=O)=C1,6.5834,1.30087,1.09368,0.3271,67.47,-0.2641,-0.0948,0.1693,993.7998,0.096101,-398.632143,-398.625328,-398.624384,-398.663482,24.445,-1370.416277591,-1377.694126973,-1384.80568647,-1282.817276209
gdb_103430,CCC1(O)C2NC2C1C,2.24456,1.38769,1.28516,0.7121,81.58,-0.228,0.0738,0.3018,1174.2224,0.192842,-404.307832,-404.298167,-404.297223,-404.341685,37.235,-2025.8745284511,-2039.362206897,-2051.81010293,-1877.498142874
gdb_52056,C#CC1(CC1)NCC=O,2.59795,1.17426,0.9225,3.4202,78.86,-0.2303,-0.0171,0.2132,1288.6992,0.144352,-401.88815,-401.878589,-401.877645,-401.92331,35.076,-1763.205536141,-1773.204264547,-1783.28017656,-1642.3912283711
gdb_56456,CC(C#N)C(=O)CC#C,1.97818,1.33082,1.00745,2.6174,74.54,-0.2665,-0.0474,0.2191,1234.763,0.12071,-400.74636,-400.736466,-400.735522,-400.782556,34.385,-1674.573654945,-1682.5863173661,-1691.476237369,-1567.780408271
gdb_112782,COC1CC(O)C1C#N,2.3495,1.32565,0.96897,5.0973,73.14,-0.2642,0.0296,0.2938,1243.4756,0.146079,-439.070331,-439.060858,-439.059914,-439.105238,33.654,-1740.8499005071,-1750.903222196,-1760.979134209,-1619.6208092881
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_14681,CCN=COCC#N,4.07137,0.95737,0.84,3.275,69.26,-0.2623,-0.0011,0.2612,1357.9693,0.12874,-379.919557,-379.910609,-379.909664,-379.954452,30.367,-1538.157590908,-1546.762621825,-1555.652541828,-1432.681485625
gdb_116246,CCC1OCCC1C#N,2.01832,1.49886,0.96953,4.0196,79.29,-0.2697,0.0271,0.2967,1269.177,0.171844,-403.177764,-403.168609,-403.167664,-403.212627,33.201,-1944.5983077531,-1956.628910301,-1967.890186815,-1810.226668038
gdb_54979,CC(=O)C1NC11CCC1,3.06351,1.08165,1.03893,3.8195,81.13,-0.2358,-0.0151,0.2207,1287.923,0.1698,-403.13242,-403.123271,-403.122327,-403.166929,33.875,-1916.144539657,-1928.178907259,-1939.440811282,-1781.550761756
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_129109,N=C1CC2=C(O1)C=NN2,5.06508,1.31398,1.05012,1.8278,69.1,-0.2223,-0.0061,0.2162,1049.0876,0.104591,-432.883111,-432.876554,-432.87561,-432.914168,25.505,-1463.177795516,-1471.506094964,-1479.210022957,-1365.914528025
gdb_88042,CN1CC11CCC1C#N,2.37312,1.4029,1.1238,4.9043,80.52,-0.2417,0.0327,0.2744,1170.105,0.159054,-382.0436,-382.03474,-382.033796,-382.077477,32.808,-1848.4808716961,-1859.8080366551,-1870.476944673,-1720.123905746
gdb_98823,OCC(=O)C1CNC1=O,3.02098,1.13686,0.91179,4.4025,67.04,-0.2678,-0.0367,0.2311,1247.5671,0.123143,-475.054197,-475.045295,-475.044351,-475.088785,31.385,-1594.3924374521,-1603.026333783,-1611.916253786,-1486.078108962
gdb_72206,OC12CC3OC4C1C2C34,3.3633,1.82582,1.59125,2.5792,69.55,-0.2364,0.0629,0.2993,869.0588,0.137773,-421.773719,-421.767446,-421.766502,-421.803872,27.114,-1703.6699922571,-1714.8434175111,-1724.326333519,-1586.451311057
gdb_64230,CC1(O)CCC1CC#N,3.03361,0.97476,0.89487,5.1187,79.49,-0.2693,0.0373,0.3066,1370.5735,0.169641,-403.1612,-403.151639,-403.150695,-403.19563,35.768,-1934.2042486771,-1945.980082571,-1957.241986594,-1799.560897565
gdb_44783,O=C1CN2CC11CCC21,2.39357,2.15911,1.57531,1.9522,76.26,-0.2206,-0.0152,0.2053,908.2715,0.14926,-401.848832,-401.842021,-401.841077,-401.879656,28.458,-1738.533137279,-1750.257515435,-1760.333427448,-1614.997950485
gdb_7442,CC(C)C(O)C(C)=O,2.93417,1.45272,1.2826,2.782,71.3,-0.2637,-0.0257,0.238,1078.2715,0.173794,-386.172513,-386.162665,-386.161721,-386.206943,35.538,-1857.079627523,-1868.6747388251,-1879.937270357,-1724.9299971771
gdb_106832,CCC12CCC1(CO)N2,2.11942,1.43365,1.00078,1.0031,82.71,-0.215,0.0558,0.2708,1286.3221,0.193746,-404.308247,-404.298443,-404.297499,-404.342973,36.602,-2026.1349446861,-2039.5353993811,-2051.983295414,-1878.3063744661
gdb_41115,C1OC23C=CC4C(C24)C13,3.47249,1.97246,1.57662,1.7554,75.36,-0.2231,0.0058,0.2289,859.7105,0.138185,-384.624478,-384.618431,-384.617487,-384.654419,26.271,-1746.6957743511,-1758.0116441481,-1767.494560156,-1629.600084915
gdb_50695,O=CC1CCCC2OC12,3.07887,1.25855,0.99375,3.2151,75.39,-0.2457,-0.0247,0.221,1199.5222,0.160189,-423.034576,-423.026445,-423.025501,-423.067962,30.599,-1867.0174875561,-1878.8021065761,-1889.471014594,-1738.4565811811
gdb_82106,OC1C2NC2C1C1CC1,2.98095,1.27799,1.04993,2.5693,78.74,-0.234,0.0737,0.3077,1200.6841,0.172083,-403.083165,-403.074947,-403.074002,-403.116429,32.176,-1885.236583862,-1897.8551623431,-1909.116438857,-1749.861557256
gdb_68834,CC12CC3(CC3)C1(C)O2,2.74738,1.42822,1.18634,1.8113,83.53,-0.2349,0.0855,0.3204,1158.1426,0.180312,-387.055232,-387.046059,-387.045115,-387.08849,35.563,-2016.3125463091,-2029.2210339481,-2041.075933976,-1874.5563806821
gdb_122446,CCOCC1CC1(C)O,4.41156,0.63689,0.60977,1.6884,84.61,-0.248,0.076,0.3241,1938.7073,0.202402,-425.406393,-425.395412,-425.394468,-425.443154,39.692,-2099.6507615811,-2113.2011909271,-2126.242082965,-1946.465774537
gdb_30651,CCC(C)C1=NC=CN1,3.65786,0.93737,0.90163,3.3273,85.01,-0.2132,0.0384,0.2516,1423.858,0.183614,-383.323309,-383.313859,-383.312915,-383.359097,34.739,-2023.658166663,-2036.3922068,-2048.247106828,-1883.1294086401
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_90942,CC1CC2C3CC1CC23,2.76449,1.63137,1.46827,0.0517,87.1,-0.2532,0.0799,0.3331,1045.6191,0.210508,-351.182188,-351.174795,-351.17385,-351.213572,31.463,-2232.311811762,-2248.1149984181,-2261.155262947,-2076.2647561691
gdb_127872,Cc1concc1=NC,2.44751,1.56853,0.96737,0.8383,82.85,-0.2267,-0.0551,0.1716,1191.3075,0.135227,-417.984961,-417.976326,-417.975382,-418.018507,31.377,-1675.351138596,-1685.041760083,-1694.524676091,-1559.901405267
gdb_108045,CCC12CC3OC(C1)C23,3.61671,1.30841,1.19153,1.8403,81.37,-0.235,0.0749,0.3099,1131.314,0.183291,-387.048833,-387.040969,-387.040025,-387.081085,31.623,-2012.2971162181,-2026.0270131381,-2037.881913166,-1869.909676537
gdb_10305,CN(C)C(CN)C#N,2.20527,1.79282,1.26348,3.4859,72.13,-0.2355,0.0301,0.2656,1055.7727,0.165093,-361.232458,-361.222832,-361.221888,-361.266686,34.109,-1721.892226108,-1732.737464155,-1743.406999682,-1595.889046417
gdb_79966,CC1C2C=CC(O)C12O,1.83953,1.7763,1.59403,1.7833,75.56,-0.2291,0.0011,0.2303,1020.3598,0.158681,-423.011247,-423.002561,-423.001616,-423.043789,34.184,-1852.3783300951,-1863.8146816201,-1874.4829621291,-1723.2878061241
gdb_61275,CC(CC#C)CC(N)=O,4.33783,0.70378,0.67927,3.7575,81.69,-0.2485,0.0282,0.2767,1685.7034,0.167714,-403.159824,-403.148837,-403.147893,-403.197109,38.885,-1933.3407962931,-1944.2218023531,-1955.483706376,-1800.4889833761
gdb_101150,COC(C)C1=NCCO1,2.72543,1.25933,0.92876,2.1494,77.35,-0.2433,0.0192,0.2625,1306.912,0.170357,-440.29348,-440.283827,-440.282883,-440.328999,33.872,-1880.535286434,-1892.252761991,-1903.514666014,-1746.319268951
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_93527,CC1OC(=O)CCC1O,2.34296,1.54179,1.11083,5.3153,71.95,-0.2545,0.017,0.2715,1138.0147,0.159106,-460.211305,-460.202445,-460.201501,-460.244939,33.276,-1841.2406728541,-1852.567210304,-1863.236118322,-1712.579365039
gdb_131252,c1c(n2cnoc2n1)O,3.51174,1.7608,1.17277,4.7967,61.27,-0.2153,-0.0266,0.1886,925.0066,0.079405,-468.788449,-468.781865,-468.780921,-468.819503,24.656,-1267.4433057091,-1273.976929417,-1280.4948654,-1183.293093791
gdb_89959,CC1OC2(COC12)C=O,3.39572,1.32264,1.11335,2.1837,69.31,-0.2551,-0.0494,0.2057,1104.5735,0.133944,-458.928287,-458.919957,-458.919013,-458.961486,30.494,-1663.9869506061,-1673.8689623381,-1683.3518783461,-1548.423638148
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_79814,CC12OCC3C(C13)C2O,2.18721,1.95744,1.73099,2.2098,73.48,-0.2463,0.0873,0.3336,936.6325,0.160151,-423.005774,-422.998154,-422.99721,-423.037301,30.989,-1848.943973338,-1861.049249457,-1871.718157475,-1719.216527732
gdb_18837,OC1CC2C3CC1C23,3.84875,2.13779,1.78908,1.3733,69.67,-0.2478,0.0757,0.3236,791.6082,0.156398,-347.780774,-347.774314,-347.773369,-347.81101,26.671,-1748.278352049,-1760.222985864,-1770.298897877,-1627.1239344011
gdb_118442,CCOC(CO)C(C)=O,2.19585,1.12275,0.87727,2.6978,76.17,-0.2367,-0.0154,0.2214,1436.937,0.178619,-461.371982,-461.360915,-461.359971,-461.409358,38.441,-1941.7243165331,-1953.443047108,-1965.297947136,-1802.0401856241
gdb_59819,CC(C)N=COCC#N,3.66526,0.67098,0.60003,3.1849,81.83,-0.2675,-0.0028,0.2647,1863.6737,0.156353,-419.214751,-419.204337,-419.203393,-419.251916,35.948,-1819.203811792,-1829.5552002561,-1840.224108274,-1692.654071762
gdb_70015,OC12CC1N1CCN=C21,3.64521,1.47689,1.22379,2.5456,73.69,-0.2201,0.0088,0.2289,1024.8131,0.13751,-417.950843,-417.94358,-417.942635,-417.98222,28.901,-1653.9417865341,-1664.493350369,-1673.975638868,-1537.130986184
gdb_75498,CC1=CCOC2CC12O,2.23822,1.81955,1.22231,1.8692,77.44,-0.2305,0.0142,0.2447,1072.1927,0.158432,-423.010564,-423.001974,-423.001029,-423.04326,33.356,-1851.9497414481,-1863.4463338371,-1874.1146143461,-1722.955853863
gdb_77176,OC1C(CC1=O)C1CC1,3.36975,1.02505,0.83411,2.374,76.92,-0.2456,-0.0255,0.2201,1372.1037,0.157705,-423.013618,-423.004541,-423.003597,-423.047978,33.514,-1853.8661539341,-1865.05714944,-1875.726057458,-1725.916441325
gdb_1640,CC(=O)C(=NC)N,4.64127,1.99998,1.42407,1.9489,61.09,-0.2402,-0.0492,0.191,841.3689,0.123055,-341.865856,-341.857456,-341.856512,-341.898618,29.068,-1408.307781047,-1416.367506643,-1424.665685659,-1310.620317472
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_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_18866,OC1C2C3CC=C1C23,3.8111,2.30076,1.89576,1.0661,71.21,-0.2072,-0.0272,0.1801,745.8836,0.130938,-346.499267,-346.492786,-346.491841,-346.529581,25.942,-1571.9727959,-1582.127146538,-1591.017066541,-1464.2382857261
gdb_99053,CCC(=O)CC(O)C#C,4.07028,0.76312,0.72587,3.3958,79.0,-0.2436,-0.0152,0.2284,1615.9731,0.154803,-423.009669,-422.99888,-422.997935,-423.046782,37.8,-1851.388120893,-1861.504820991,-1872.1731015,-1725.165940561
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_96502,CC1CCCOCC1=O,2.27578,1.51613,1.06063,3.0608,78.64,-0.2321,-0.0247,0.2074,1201.5732,0.183203,-424.244519,-424.235385,-424.234441,-424.278842,33.891,-1998.4159896291,-2011.3483226101,-2023.203222638,-1857.0720974151
gdb_62956,CC1(C)N2CC2C11CC1,2.10574,1.78769,1.42293,1.4448,85.67,-0.2226,0.085,0.3076,1075.1869,0.193254,-367.159199,-367.150328,-367.149384,-367.191824,35.652,-2069.281836017,-2083.2683841181,-2095.716280151,-1920.39089306
gdb_8771,OC(C=O)C(O)C#C,4.49448,1.26995,1.17608,1.833,60.18,-0.2708,-0.0486,0.2222,1008.2292,0.103693,-419.637742,-419.62924,-419.628296,-419.670886,30.361,-1385.8580190631,-1392.965813506,-1400.670369008,-1292.758273787
gdb_40068,C1CC11CC2COC2=N1,4.5103,1.23918,1.09758,3.4974,77.87,-0.2307,0.0159,0.2465,1122.7359,0.149249,-401.91054,-401.903366,-401.902421,-401.942025,28.924,-1777.2554626511,-1788.7520550401,-1798.827339544,-1654.1350593061
gdb_30856,Cc1[nH]c(c(n1)O)NC,2.8688,1.22615,0.91168,1.9188,76.84,-0.186,0.0372,0.2232,1300.7667,0.147965,-435.30362,-435.293996,-435.293052,-435.339072,34.256,-1726.365737769,-1736.32367809,-1746.399590103,-1605.118448789
gdb_5302,CC(C)c1ccco1,4.30456,1.40074,1.37292,0.4422,74.22,-0.2121,0.0243,0.2365,1006.7038,0.154104,-347.844925,-347.836957,-347.836013,-347.877504,29.701,-1788.533681908,-1799.5320321511,-1809.608571673,-1668.849517847
gdb_81738,CC1C(O)C2NC12C#C,3.15035,1.27186,1.06791,2.0239,79.72,-0.2331,0.0255,0.2586,1157.3107,0.146457,-401.873249,-401.864433,-401.863489,-401.906395,33.954,-1753.855024532,-1764.321247143,-1774.397159156,-1631.776913636
gdb_119478,OCCC12CC(O)C1N2,4.91993,0.77231,0.74056,1.9524,75.48,-0.2456,0.0655,0.3112,1553.5968,0.170595,-440.23366,-440.224305,-440.223361,-440.268295,34.692,-1842.9976980541,-1854.9021712931,-1866.164075316,-1708.2269626151
gdb_52592,CC#CC(C#N)N1CC1,1.90039,1.28242,0.85353,5.0958,81.45,-0.2577,0.0044,0.2621,1379.4029,0.134025,-380.816346,-380.806549,-380.805605,-380.854416,33.465,-1706.219561324,-1715.1816448621,-1724.66456087,-1593.8647023831
gdb_132966,Cn1cc(cnc1=O)F,3.26298,1.37381,0.9726,4.6923,68.31,-0.2319,-0.0658,0.166,1102.3346,0.101088,-478.022436,-478.014847,-478.013903,-478.054892,27.804,-1465.9739756201,-1473.65468578,-1481.3586137731,-1369.727900218
gdb_61506,OC(CC(O)C#N)C=O,3.93077,0.80784,0.70642,4.6828,67.05,-0.2883,-0.0653,0.2231,1499.8663,0.121905,-475.033761,-475.024468,-475.023524,-475.068557,33.038,-1581.5686635281,-1589.95720384,-1598.8471238431,-1473.38485691
gdb_46013,C1CC(=CCC1=O)C#N,4.43069,0.99885,0.85057,2.2612,77.69,-0.2582,-0.05,0.2083,1284.8024,0.125165,-400.804322,-400.796329,-400.795384,-400.837412,29.508,-1710.9453316031,-1720.1508886331,-1729.040181127,-1602.2030419751
gdb_110863,CCC1N2CC(O)C12C,2.22655,1.34184,1.14598,1.7499,82.6,-0.2246,0.0614,0.286,1242.5699,0.192993,-404.308035,-404.298213,-404.297269,-404.342291,37.028,-2026.0019127781,-2039.391072311,-2051.838968344,-1877.878413328
gdb_6023,CC(O)C(C)(N)C#N,2.65475,1.77178,1.40087,2.445,68.04,-0.273,0.0232,0.2962,964.0427,0.15249,-381.135943,-381.126624,-381.12568,-381.1691,34.641,-1673.5991334681,-1683.748464034,-1693.825003556,-1553.661455771
gdb_28256,C1Cc2c(nc([nH]2)O)C1,4.59027,1.21386,0.97971,2.04,75.06,-0.1877,0.0554,0.2432,1170.4523,0.139634,-418.060613,-418.053157,-418.052213,-418.092438,29.004,-1722.823449464,-1733.2539040621,-1742.73682007,-1606.2937731461
gdb_27025,NC1=C(OC(=N)N1)C#N,2.99309,1.35984,0.93651,5.1342,72.44,-0.2089,-0.0216,0.1872,1143.2662,0.09073,-448.962404,-448.954444,-448.9535,-448.994923,29.484,-1364.330695309,-1370.889419377,-1378.000351365,-1274.362219943
gdb_97263,CC(N=CN)(C#C)C#N,2.0033,1.25487,1.04288,5.9093,79.52,-0.2502,0.0033,0.2535,1244.6836,0.12136,-396.904826,-396.894783,-396.893839,-396.939614,36.176,-1613.1373863,-1621.0559223711,-1629.945842374,-1505.100416788
gdb_41156,C1OC23CC(C2)COC13,2.84946,1.92976,1.45912,1.5505,74.09,-0.2447,0.072,0.3168,935.0118,0.162231,-422.981738,-422.975141,-422.974197,-423.012304,27.993,-1833.8611670141,-1846.6083848401,-1857.277292858,-1703.5306852591
gdb_76292,NC1C(O)C(=O)NC1=O,2.42484,1.65491,1.09624,0.7118,62.42,-0.2452,-0.0313,0.2139,1052.0701,0.113918,-491.145313,-491.137033,-491.136089,-491.178379,30.537,-1502.964376152,-1511.099402828,-1519.3963268261,-1400.072352931
gdb_109916,CCC1C(O)C=CC1O,2.16406,1.47237,1.05658,1.3436,79.42,-0.2613,-0.0031,0.2583,1219.774,0.18222,-424.232401,-424.222786,-424.221842,-424.266871,36.195,-1990.8118355671,-2003.442336719,-2015.297236747,-1849.560187176
gdb_16550,C1C=CC2OC1C=C2,3.26467,2.75916,2.19255,1.5789,68.01,-0.2318,0.0007,0.2324,701.5855,0.133406,-346.60442,-346.598683,-346.597738,-346.633807,24.136,-1637.957249777,-1648.578467111,-1657.468387114,-1529.64103876
gdb_18001,O=CC1OC2CCC12,3.57671,1.89809,1.71795,3.5458,64.36,-0.2449,-0.0293,0.2156,819.4523,0.130127,-383.70694,-383.699863,-383.698919,-383.738999,25.914,-1565.613619694,-1575.393347459,-1584.283894971,-1458.718089053
gdb_63261,CC1(C)CC(=O)C1(C)O,2.05197,1.54635,1.37167,2.2062,78.44,-0.2443,-0.025,0.2193,1113.0787,0.17865,-424.244139,-424.233851,-424.232907,-424.27842,38.811,-1998.1775362091,-2010.3857238041,-2022.2406238321,-1856.807288617
gdb_65112,CC1(CC1)C2=CCOC2,3.32636,1.10946,0.98396,1.8352,85.08,-0.2236,0.0217,0.2453,1296.6483,0.182305,-387.08274,-387.073714,-387.07277,-387.117214,33.764,-2033.5740638811,-2046.5747953431,-2058.429695371,-1892.5809491981
gdb_80183,CC1C2OC(=O)C(C)C12,2.28252,1.65631,1.38204,4.0472,74.19,-0.2661,0.0107,0.2768,1043.7405,0.159568,-423.062908,-423.054506,-423.053561,-423.095729,32.024,-1884.796072544,-1896.410636625,-1907.078917134,-1755.880623584
gdb_32391,COc1c[nH]c(n1)C#N,4.13236,1.04915,0.84115,4.2222,74.97,-0.2225,-0.0408,0.1817,1278.9982,0.102368,-432.908924,-432.900926,-432.899982,-432.941963,28.556,-1479.3756853331,-1486.7997443121,-1494.5036723051,-1383.35614068
gdb_41747,C1CC2C3OCCN2C13,3.53179,1.58691,1.45997,0.3894,77.65,-0.2077,0.088,0.2957,977.9785,0.175294,-403.116169,-403.109537,-403.108593,-403.146763,28.15,-1905.9468908981,-1919.560698653,-1930.822602676,-1768.8964152621
gdb_20782,CC1CC2=CC=NN12,4.69135,1.88929,1.45404,2.9532,71.38,-0.2326,0.0347,0.2672,863.7988,0.133022,-342.777039,-342.770312,-342.769368,-342.808131,25.413,-1585.4021160091,-1595.4014719241,-1604.292019436,-1477.7956176711
gdb_70011,CC12OC1C1CCC=C21,3.5827,1.40634,1.16977,1.4973,82.07,-0.2326,0.008,0.2406,1104.1524,0.159585,-385.842769,-385.835061,-385.834117,-385.874619,30.692,-1883.332721556,-1895.383404392,-1906.05231241,-1754.063985029
gdb_95244,CC1COC2CC2CO1,2.77194,1.47428,1.1354,0.3238,78.47,-0.2286,0.0828,0.3114,1147.8601,0.183625,-424.20594,-424.197663,-424.196719,-424.238523,32.879,-1974.2073199181,-1987.677428112,-1999.53232814,-1831.771562044
gdb_106085,CCC12C3CC1C(=O)C23,2.38949,1.61538,1.21907,3.7007,79.45,-0.2319,0.0112,0.2431,1097.7997,0.159505,-385.868882,-385.860799,-385.859854,-385.901772,31.149,-1899.718864073,-1911.5342310341,-1922.202511543,-1771.1027369061
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_114836,COC1CC2CCC1C2,3.01603,1.2974,1.22544,0.9857,84.62,-0.2442,0.0804,0.3246,1174.6098,0.208978,-388.307162,-388.298982,-388.298037,-388.339875,32.661,-2174.0582687651,-2189.3669783291,-2202.407242858,-2018.5891489611
gdb_128381,CNc1c(non1)C=O,2.7996,1.28952,0.88863,5.4241,67.65,-0.2535,-0.0886,0.1649,1223.5375,0.099896,-469.959505,-469.951096,-469.950151,-469.993122,29.041,-1374.439865299,-1381.60539057,-1389.308691054,-1278.526997176
gdb_107255,COC12CC1C1CC21O,2.47002,1.74757,1.26218,0.3842,74.85,-0.2063,0.0705,0.2768,1048.033,0.157379,-422.931254,-422.922667,-422.921723,-422.963916,33.679,-1802.1820026581,-1813.680477574,-1824.349385592,-1673.166779767
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_51482,O=COC1C2COCC12,3.1065,1.24253,1.15764,4.9859,68.81,-0.2561,0.0027,0.2588,1110.6065,0.136334,-458.963729,-458.955825,-458.954881,-458.996927,28.748,-1686.2271245841,-1696.37645515,-1705.859371158,-1570.6631846171
gdb_14655,CN=COCCC=O,14.8078,0.58586,0.57754,2.5951,71.43,-0.2563,-0.0352,0.2211,1862.6791,0.13869,-400.997276,-400.987622,-400.986677,-401.033779,31.247,-1598.85528146,-1607.905843767,-1617.388759775,-1487.75481301
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_26817,Cc1cc([nH]c1C)C=O,3.35717,1.10822,0.84189,3.4453,88.04,-0.2131,-0.0378,0.1753,1352.1741,0.147219,-402.024217,-402.014886,-402.013941,-402.05924,32.995,-1848.5888032441,-1858.7318587201,-1868.807143224,-1727.6885267411
gdb_91526,NC(=O)C12CN1CC2O,2.66414,1.47264,1.12806,1.8208,68.69,-0.2466,0.0136,0.2601,1089.9493,0.136275,-455.129488,-455.120967,-455.120023,-455.162746,32.175,-1629.367279076,-1639.12880908,-1648.611725088,-1513.4807994831
gdb_33034,CCCC1=CNC(=N)O1,4.30594,0.83591,0.73312,3.4562,80.98,-0.1868,0.0346,0.2214,1574.6227,0.159214,-419.244383,-419.234997,-419.234053,-419.279396,33.961,-1837.7981584801,-1848.7946261961,-1859.4635342141,-1709.8980190821
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_27984,c1c([nH]c(=O)n1C=O)O,3.73051,1.22907,0.92645,6.0792,63.38,-0.2158,-0.0234,0.1925,1142.3924,0.088592,-489.944406,-489.936293,-489.935349,-489.977196,29.169,-1377.2360454031,-1383.698760594,-1390.809692582,-1287.54179147
gdb_54828,CC(=O)C1C2OCC12O,2.73487,1.31541,1.14673,3.1186,70.01,-0.2268,-0.0148,0.212,1132.5905,0.133316,-458.92528,-458.916486,-458.915542,-458.959212,32.374,-1662.1000310431,-1671.6908785991,-1681.1737946071,-1546.9966826821
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_48268,O=CC(CC1CO1)C#C,2.45314,1.04473,0.80078,3.1748,75.74,-0.2565,-0.037,0.2195,1411.1886,0.132237,-421.770599,-421.76099,-421.760046,-421.806575,33.462,-1701.7121641771,-1710.792219407,-1720.275135415,-1588.147467884
gdb_121765,C(CC(=O)CCO)CO,6.77776,0.47874,0.45338,2.4088,76.42,-0.246,-0.0107,0.2354,2350.0862,0.17892,-461.371492,-461.360051,-461.359106,-461.410239,38.567,-1941.4168371231,-1952.900879332,-1964.755151851,-1802.593021053
gdb_55618,CC(=O)OC(C#C)C#N,2.28157,1.1434,0.89715,3.6693,69.91,-0.293,-0.0229,0.2701,1304.4299,0.096947,-436.684391,-436.674764,-436.67382,-436.720878,32.444,-1499.3543168751,-1505.756791202,-1513.460719195,-1405.85861342
gdb_113508,CCC1OC11COC1=N,3.797,0.97928,0.87213,3.057,75.05,-0.2685,0.0033,0.2719,1371.743,0.14641,-439.062861,-439.054047,-439.053103,-439.09686,32.124,-1736.1624082771,-1746.6292583971,-1756.70517041,-1614.363538886
gdb_96046,CC1COCC1NC=O,2.69142,1.24266,0.98549,2.3078,75.83,-0.2459,0.0287,0.2746,1242.4611,0.171802,-440.317542,-440.308357,-440.307413,-440.352545,33.144,-1895.6344079921,-1907.645557761,-1918.907461784,-1761.0945958651
gdb_14964,CCC1=CCCCC1,3.8941,1.33794,1.10763,0.1974,84.7,-0.2248,0.0343,0.259,1174.0766,0.202163,-313.102633,-313.094246,-313.093302,-313.135514,32.172,-2086.2383842151,-2100.5286466721,-2112.977170214,-1940.257828
gdb_86138,CC1CC(C)C(=O)N1C,1.98145,1.70147,1.09398,3.5917,83.03,-0.2327,0.0376,0.2703,1212.1216,0.194519,-404.411709,-404.401854,-404.40091,-404.446768,36.136,-2091.058280844,-2104.4267325801,-2116.874628613,-1943.4386711211
gdb_132260,C#Cc1nccc(n1)F,3.52285,1.27768,0.93762,1.6163,73.3,-0.2679,-0.0643,0.2036,1120.0542,0.077671,-439.655032,-439.648089,-439.647145,-439.686653,26.017,-1372.443131661,-1378.7527346561,-1385.270670639,-1289.300071688
gdb_108868,CC1OCCC(CO)=C1,2.53733,1.1873,0.85657,2.3481,82.33,-0.2313,0.0286,0.2599,1382.433,0.182159,-424.233235,-424.22379,-424.222846,-424.267597,35.134,-1991.335178073,-2004.072355755,-2015.927255783,-1850.0157587101
gdb_57867,CC(C)C(=O)N(C)C=O,2.57919,1.11787,0.88527,2.0081,78.2,-0.2633,-0.0307,0.2326,1376.2244,0.168655,-440.348607,-440.338024,-440.33708,-440.384783,36.904,-1915.1279750771,-1926.2618672641,-1937.5237712871,-1781.3242310071
gdb_105581,NCC1(COC1=O)C#N,1.98331,1.59035,1.3025,5.076,65.64,-0.2628,-0.0233,0.2394,1047.9704,0.112884,-453.964139,-453.955505,-453.95456,-453.997703,30.565,-1525.951913349,-1533.865429348,-1542.161725837,-1423.628413282
gdb_19677,N#CC1C2C3NC1C23,4.92653,1.80967,1.68549,5.5759,64.51,-0.234,0.0239,0.2579,776.455,0.109568,-341.5178,-341.51186,-341.510916,-341.547846,23.338,-1423.069930272,-1431.7860302821,-1439.490585784,-1328.178019292
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_61761,CC(CC=O)C(C)(C)O,2.81798,0.88798,0.8163,3.4535,82.54,-0.2483,-0.0189,0.2294,1519.4681,0.201149,-425.44463,-425.433309,-425.432365,-425.481122,41.416,-2123.6448232141,-2136.9818995,-2150.022791538,-1970.2910362491
gdb_24720,C1OC2C1N1C=CN=C21,4.18273,1.57777,1.34804,4.2407,70.76,-0.2283,0.0114,0.2397,925.5058,0.1158,-416.772437,-416.766196,-416.765252,-416.803292,24.373,-1542.3330357941,-1551.748808339,-1560.045732337,-1438.565637518
gdb_84967,CC1OC(=O)C(=O)C1O,2.33094,1.70348,1.13817,3.5211,61.83,-0.264,-0.0935,0.1704,1043.8025,0.11117,-494.945411,-494.937046,-494.936101,-494.978544,30.427,-1538.3991818731,-1546.481497793,-1554.777794282,-1435.909391921
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_133354,NC1=NC(=N)C(F)=NO1,3.28403,1.46476,1.01321,5.0621,62.58,-0.2542,-0.0533,0.201,1042.0064,0.077503,-510.076134,-510.068689,-510.067745,-510.108266,27.585,-1202.461611214,-1208.454322164,-1214.972258147,-1118.76697083
gdb_87919,CC1CC11COC(=N)O1,3.58049,1.15119,1.06122,4.351,74.34,-0.2461,0.057,0.3031,1199.4245,0.147606,-439.094641,-439.086327,-439.085383,-439.127853,31.271,-1756.1046442971,-1766.885248917,-1776.96116093,-1633.8119253231
gdb_6628,CC#CCOC(=O)C,7.01137,0.76207,0.69627,2.3353,71.45,-0.2553,0.0155,0.2708,1595.0278,0.126922,-383.753971,-383.744076,-383.743132,-383.791786,31.746,-1595.125995473,-1603.1374028761,-1612.027950388,-1491.842406636
gdb_82506,CC12CC3C(O)C3C1N2,3.18073,1.4039,1.30772,3.0795,77.47,-0.2199,0.0606,0.2805,1070.2283,0.172527,-403.114017,-403.105987,-403.105042,-403.146003,32.463,-1904.5964915301,-1917.3330417031,-1928.594318217,-1768.4195084221
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_94422,OC1CCC11NCC1=O,2.63293,1.46985,1.20736,1.9626,72.77,-0.2333,-0.0238,0.2095,1081.5313,0.146932,-439.05768,-439.049135,-439.048191,-439.090893,32.168,-1732.911284148,-1743.546934189,-1753.622846202,-1610.619192683
gdb_98138,C(C(=O)C(=N)NC=N)O,4.76666,0.84155,0.71842,4.1743,70.71,-0.2598,-0.0764,0.1834,1490.5277,0.12394,-471.22701,-471.217757,-471.216812,-471.261702,32.584,-1541.9590404301,-1550.372053593,-1559.261346087,-1433.3497827101
gdb_72165,CC12CC3OC1CCC23,2.3195,2.11266,1.65862,1.6391,80.55,-0.2305,0.0841,0.3146,947.8178,0.185465,-387.092016,-387.084826,-387.083881,-387.123048,30.359,-2039.3948373651,-2053.5476753511,-2065.40194787,-1896.241836704
gdb_44377,O=C1CN2C3CC(O1)C23,3.494,1.6543,1.38316,4.1727,67.36,-0.2462,0.0071,0.2533,924.2483,0.126562,-437.875006,-437.868506,-437.867561,-437.905981,26.131,-1618.624324996,-1628.766125454,-1637.655417948,-1508.298830161
gdb_11438,OCC1CCC(=O)N1,4.03154,1.38419,1.08297,4.7026,65.32,-0.2349,0.0398,0.2747,1065.9848,0.14356,-401.045957,-401.03805,-401.037106,-401.078573,29.012,-1629.4030470891,-1639.549867619,-1649.033411136,-1515.8634511561
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_23902,C(C(F)(F)F)OC=O,4.53981,1.15795,1.13625,3.3312,41.7,-0.2971,-0.0116,0.2855,988.9533,0.067219,-566.060538,-566.052982,-566.052038,-566.093713,25.231,-1088.135118995,-1093.1696237021,-1099.0951911891,-1014.860893065
gdb_46618,N=C1COC2=NCCN12,3.08716,1.71371,1.12529,1.7065,73.66,-0.2264,0.0068,0.2331,1030.5855,0.127942,-434.098245,-434.090936,-434.089992,-434.130793,26.85,-1597.833696808,-1607.467214976,-1616.357134979,-1488.135083464
gdb_117569,CCOC(C#N)C1CN1,1.87684,1.3243,0.86821,2.926,76.66,-0.2571,0.0086,0.2657,1375.1874,0.15839,-419.181373,-419.171605,-419.170661,-419.217023,34.185,-1798.25881639,-1809.015575668,-1819.684483686,-1670.758400225
gdb_81588,CC1C2OC1C2C1CO1,3.3825,1.2082,1.04027,1.6726,75.6,-0.2384,0.0839,0.3223,1200.8678,0.158406,-422.925742,-422.917611,-422.916667,-422.958972,31.055,-1798.7231730501,-1810.5077920701,-1821.176700088,-1670.064375271
gdb_91289,OC1CC2OC(=N)CC12,2.72409,1.52897,1.32108,2.9645,71.98,-0.2595,0.0207,0.2802,1025.5499,0.149121,-439.093614,-439.08584,-439.084896,-439.126699,30.115,-1755.4601925541,-1766.5796520341,-1776.655564047,-1633.087779937
gdb_16452,OC12CC1C1OCC21,4.22583,1.94073,1.72617,1.7125,63.27,-0.2447,0.0673,0.312,788.1584,0.130802,-383.667555,-383.660982,-383.660037,-383.697888,26.363,-1540.8991777291,-1550.99517003,-1559.885090033,-1432.920566554
gdb_54863,CC(=O)C1C=CC2OC12,3.16957,1.31751,1.24563,2.9764,73.0,-0.2408,-0.0176,0.2231,1062.9632,0.135148,-421.828495,-421.820488,-421.819544,-421.861474,30.121,-1738.042425241,-1748.1277498891,-1757.610665897,-1622.597084475
gdb_9894,OC1(COC=N)CC1,3.76938,1.55448,1.32984,2.5735,65.85,-0.2325,0.0094,0.2419,960.698,0.141929,-400.985038,-400.977147,-400.976203,-401.017408,29.755,-1591.175826318,-1601.332686992,-1610.816230509,-1477.481863171
gdb_84463,CC1C=CC2(OC12)C#C,4.23984,1.19085,1.04238,1.8786,81.08,-0.2473,-0.0129,0.2345,1166.195,0.134518,-384.64465,-384.636476,-384.635532,-384.677051,31.816,-1759.3538858991,-1769.3350440531,-1778.817960061,-1643.8018686031
gdb_105684,CCC1(CC1)CCC=O,2.50235,0.86202,0.7152,2.7724,86.99,-0.2476,-0.0191,0.2286,1653.4717,0.203487,-388.295395,-388.284917,-388.283973,-388.332057,37.909,-2166.674370362,-2180.5410642441,-2193.581956282,-2013.6832835991
gdb_41676,C1CC2C3C=CC2C3C1,3.53389,1.55965,1.41557,0.3982,85.53,-0.2174,0.0205,0.2379,1007.4202,0.186962,-349.940804,-349.93414,-349.933196,-349.971328,29.07,-2081.1837992201,-2095.6673344491,-2107.522234477,-1937.9680476591
gdb_115285,COC1CCC(C)(C)C1,3.07296,1.04733,0.98677,1.0652,89.01,-0.2453,0.0783,0.3236,1394.4977,0.228378,-389.507416,-389.497251,-389.496307,-389.54209,38.954,-2299.376836137,-2315.2170458241,-2329.443929872,-2131.76729971
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_13127,OCCC1COC1=N,4.07346,1.17332,0.9709,2.1888,65.49,-0.2631,0.023,0.2861,1172.2648,0.1423,-400.990452,-400.982161,-400.981216,-401.023841,29.487,-1594.5731600441,-1604.479017118,-1613.961933126,-1481.518628568
gdb_131339,c1c([nH]nc1O)C2CC2,5.65609,0.92803,0.85102,2.6707,76.25,-0.2126,0.026,0.2385,1342.6501,0.137889,-418.01875,-418.010722,-418.009778,-418.051791,30.629,-1696.554040197,-1706.625559647,-1716.108475655,-1580.787414823
gdb_101470,CC(CO)C1CCOC1,3.3721,0.89776,0.74585,1.5332,81.64,-0.2394,0.0736,0.313,1551.1598,0.205677,-425.428109,-425.417967,-425.417023,-425.464007,36.689,-2113.2777470251,-2127.354656422,-2140.39554846,-1959.551219714
gdb_10336,COC(C=O)C(C)O,2.35684,1.74283,1.08466,2.5701,65.19,-0.2421,-0.0289,0.2132,1101.7221,0.149467,-422.068714,-422.05869,-422.057746,-422.10438,34.081,-1655.6115879831,-1665.318524704,-1675.395064226,-1537.352496861
gdb_52563,CC#CC(=O)CCC#N,4.18609,0.60501,0.53381,5.1869,81.39,-0.274,-0.0632,0.2107,1973.3489,0.121198,-400.761648,-400.751322,-400.750378,-400.800157,33.73,-1684.167012537,-1691.9085910701,-1700.798511073,-1578.82519418
gdb_25077,c1c2n(c(=O)[nH]1)CC=C2,3.35578,1.72653,1.14815,3.7448,76.55,-0.1837,-0.0208,0.1629,988.5539,0.115954,-416.876479,-416.86965,-416.868705,-416.907634,26.769,-1607.6203271721,-1616.667124425,-1624.963420914,-1504.041181596
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_10571,CC1NC1(C#C)C#C,2.62188,1.92323,1.30462,1.4307,75.12,-0.2409,0.0125,0.2534,961.5393,0.115668,-325.429947,-325.421416,-325.420471,-325.46247,31.733,-1516.545553439,-1524.5249578831,-1532.821881881,-1416.830608285
gdb_108879,CNC1=CC(OC1)=NC,4.70227,0.89101,0.76029,5.1098,87.84,-0.1993,0.0064,0.2056,1514.6563,0.159067,-419.2281,-419.218452,-419.217508,-419.263307,34.058,-1827.580429433,-1838.4124897911,-1849.081397809,-1699.802026781
gdb_109550,CCN1C(C)C(=O)C1C,2.17668,1.31486,0.93121,2.5637,84.3,-0.2278,-0.0195,0.2083,1354.5153,0.191144,-404.356683,-404.346204,-404.34526,-404.392271,37.784,-2056.52897061,-2069.5058567301,-2081.953752763,-1909.241313148
gdb_23329,ON=C1C2CC1C2C#C,2.22325,1.57953,1.08246,1.2117,79.4,-0.2391,0.0306,0.2697,1120.695,0.122965,-400.60776,-400.599665,-400.59872,-400.640418,31.235,-1587.600907545,-1596.7424586571,-1605.631751151,-1478.587534029
gdb_12568,CC1OCCCCO1,3.09438,1.92956,1.31199,1.9761,71.38,-0.2479,0.0808,0.3287,984.6986,0.17812,-386.149616,-386.141612,-386.140668,-386.181857,30.46,-1842.71155395,-1855.463791848,-1866.72632338,-1709.188306403
gdb_110878,CCC1C2CC(O)CC12,2.25053,1.37585,1.15245,1.5571,84.78,-0.2529,0.0705,0.3234,1228.6527,0.207085,-388.291674,-388.282502,-388.281558,-388.325623,35.536,-2164.3394093731,-2179.0256300091,-2192.066522047,-2009.6458906931
gdb_13497,CN(C)C1COC1=O,3.23132,1.66049,1.42604,3.4165,64.24,-0.2214,0.005,0.2264,943.3889,0.141648,-401.002689,-400.994436,-400.993492,-401.035632,29.406,-1602.251987677,-1612.181690093,-1621.66523361,-1488.917587187
gdb_80635,NC1C2CC(N2)C1C#N,2.79909,1.58322,1.2712,4.6829,75.49,-0.2375,0.0326,0.2701,1022.4703,0.151395,-398.109101,-398.101569,-398.100625,-398.140971,29.94,-1740.979167361,-1752.250484019,-1762.326396032,-1617.740164815
gdb_52178,O=CCCC1CC(=O)O1,5.68248,0.64282,0.61444,2.7777,70.46,-0.2595,-0.03,0.2295,1730.6716,0.134146,-459.001948,-458.993032,-458.992088,-459.037307,30.996,-1710.2098910551,-1719.7241825131,-1729.2070985211,-1596.001998037
gdb_114977,CCC1CC=CC(=O)N1,2.24591,1.45882,1.03832,4.2278,81.13,-0.2373,-0.0298,0.2075,1220.2307,0.172582,-403.205024,-403.196303,-403.195359,-403.238587,33.188,-1961.7042030931,-1974.0071445471,-1985.26904857,-1826.5168016781
gdb_76416,CC1N(C)C1(C)C1CO1,2.61278,1.16602,1.13956,2.3858,82.75,-0.2174,0.0786,0.296,1259.9962,0.19154,-404.297144,-404.286857,-404.285913,-404.332215,37.581,-2019.167712259,-2032.2650801071,-2044.71297614,-1871.5556326441
gdb_63150,CC1(C)C2COC2C1=O,2.33636,1.65392,1.33483,3.6909,75.29,-0.2295,-0.0323,0.1973,1052.4401,0.157881,-423.006933,-422.998161,-422.997217,-423.04033,32.797,-1849.6712562691,-1861.05364202,-1871.722550038,-1721.117252493
gdb_59248,CC(O)C1C2C=CCN12,2.82673,1.3342,1.20328,1.4132,79.45,-0.2155,0.01,0.2254,1137.4561,0.171255,-403.122597,-403.11406,-403.113116,-403.155647,33.2,-1909.9805187501,-1922.39892186,-1933.660825883,-1774.471205218
gdb_79885,CN1C2C3COC3C12C,2.49436,1.71302,1.42196,1.3925,78.93,-0.2156,0.0585,0.2742,1029.1212,0.170483,-403.060767,-403.05245,-403.051506,-403.093089,32.516,-1871.18163728,-1883.7380923701,-1894.999996393,-1735.215497196
gdb_9999,O=COC(C=O)C#C,3.28497,1.47045,1.06718,5.129,59.26,-0.2773,-0.0582,0.2191,1022.3802,0.079459,-418.453958,-418.445713,-418.444769,-418.487352,27.707,-1270.8745249211,-1276.366483689,-1282.885047181,-1191.302618667
gdb_128934,c1c(cn[nH]1)NCC#N,7.35433,0.7448,0.6805,3.5553,72.73,-0.2123,0.0091,0.2213,1522.9014,0.115069,-412.999939,-412.991831,-412.990887,-413.033777,28.958,-1524.217478473,-1532.461064206,-1540.757988204,-1421.961749378
gdb_29976,CC1C=CC2=C1C=CN2,3.18913,1.59046,1.12395,1.5015,86.41,-0.1759,0.0018,0.1777,1080.7084,0.150541,-364.857601,-364.85018,-364.849235,-364.889154,29.936,-1880.711616463,-1892.0538416381,-1902.129126142,-1757.8899074021
gdb_130648,c1nc2n(n1)CC(=O)C2,4.85245,1.34424,1.06667,0.8895,66.9,-0.2657,-0.0508,0.2149,1030.8644,0.104033,-432.916219,-432.909687,-432.908743,-432.947548,24.627,-1483.953363488,-1492.2973506611,-1500.0012786541,-1386.8607784451
gdb_90755,OC1CC2C1COC2=O,2.64196,1.61112,1.361,3.4926,66.8,-0.2662,0.0016,0.2678,986.3727,0.137512,-458.99184,-458.984311,-458.983367,-459.024289,28.889,-1703.8670300831,-1714.2516765241,-1723.734592532,-1587.833085875
gdb_9451,NC1(COC1=N)C#N,2.92863,1.80565,1.70721,3.9262,59.69,-0.2751,-0.0183,0.2567,828.1418,0.095886,-394.771609,-394.764052,-394.763108,-394.803559,26.969,-1297.057337946,-1303.868948141,-1310.980507638,-1209.481554397
gdb_30041,Cc1cccn(c1=O)C,2.40719,1.81187,1.04706,3.3481,83.72,-0.2057,-0.027,0.1787,1132.6148,0.148635,-402.031637,-402.02304,-402.022096,-402.064993,31.806,-1853.244920024,-1863.848567106,-1873.924479119,-1731.2985860181
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_51913,C(C=O)N=CNCC#N,6.1281,0.52541,0.50474,2.8946,76.22,-0.2417,-0.026,0.2156,2044.2157,0.121853,-434.078017,-434.068049,-434.067104,-434.115511,32.904,-1585.140444756,-1593.105416493,-1601.994708987,-1478.545490926
gdb_47174,O=C1OCC=C2COC12,2.49362,1.96061,1.17448,5.3382,67.42,-0.2497,-0.0226,0.2271,990.1872,0.113232,-457.757544,-457.750383,-457.749439,-457.789435,26.875,-1557.1868013331,-1566.0252655981,-1574.322189596,-1454.1736688751
gdb_97018,CN=C1CC=CC(=O)N1,2.72988,1.38006,0.92712,2.0185,79.54,-0.2448,-0.0501,0.1947,1224.577,0.136966,-418.066402,-418.057951,-418.057006,-418.100803,30.767,-1726.456099065,-1736.2621822081,-1745.744470707,-1611.542885931
gdb_98381,CNC(=N)N(C=O)C=O,2.9753,1.0637,0.86324,4.5123,69.92,-0.2582,-0.0474,0.2109,1327.5302,0.122733,-471.240953,-471.231292,-471.230348,-471.27617,33.017,-1550.708398417,-1558.865387908,-1567.755307911,-1442.428582922
gdb_117388,C1CC1CC(=O)CCO,3.15512,0.74418,0.65379,1.1861,79.49,-0.239,-0.0106,0.2284,1757.0505,0.180421,-424.225597,-424.215252,-424.214308,-424.263031,36.453,-1986.5422643311,-1998.7146839131,-2010.569583941,-1847.150552616
gdb_107176,CCC12CC1N1C(C)C21,3.41341,1.18291,1.075,1.5577,85.75,-0.2102,0.0667,0.2768,1257.1576,0.193608,-367.12132,-367.112249,-367.111305,-367.155021,35.184,-2045.5124226061,-2059.3734689071,-2071.82136494,-1897.296679333
gdb_5669,c1c[nH]c2c1nc[nH]2,5.36215,2.24199,1.58097,5.1094,64.92,-0.1877,0.0338,0.2215,737.0968,0.099479,-357.681193,-357.675129,-357.674184,-357.711056,23.473,-1376.996336965,-1384.7454456061,-1391.856377594,-1288.366965805
gdb_90785,CC1OC2C3C1CC23C,3.86503,1.32765,1.22082,1.4904,81.93,-0.2203,0.0917,0.312,1124.2569,0.183125,-387.074549,-387.066437,-387.065493,-387.106637,32.596,-2028.434137662,-2042.00841235,-2053.863312378,-1885.943786505
gdb_28613,c1c(oc(n1)O)N2CC2,4.20388,1.15483,0.97498,1.3285,69.48,-0.2132,0.0211,0.2343,1171.7347,0.113775,-453.943628,-453.936202,-453.935257,-453.976043,27.94,-1513.08107625,-1521.752623121,-1530.04891961,-1410.036568342
gdb_101952,C1CC1C(CO)C2CC2,2.01207,1.29422,0.85234,1.7617,85.31,-0.2507,0.0799,0.3306,1417.7769,0.205416,-388.257455,-388.247645,-388.246701,-388.292484,37.006,-2142.866678902,-2157.1525487961,-2170.193440834,-1988.850869942
gdb_97234,CN=C1NC=NCCO1,3.5537,1.22696,0.95544,1.1183,79.99,-0.2238,0.0022,0.226,1230.2973,0.149557,-435.280272,-435.271693,-435.270749,-435.314124,31.123,-1711.714657637,-1722.328344863,-1732.404256876,-1589.463354257
gdb_131956,Cc1nc(no1)N(=O)=O,4.72708,1.13349,0.9195,5.2314,60.06,-0.3074,-0.1041,0.2033,1166.2808,0.076253,-505.853761,-505.84608,-505.845136,-505.887777,25.838,-1171.751320754,-1177.59593958,-1184.1138755631,-1089.203766822
gdb_7810,OC1CCOC(=N)C1,3.44971,1.72988,1.21704,2.0608,66.03,-0.2585,0.0189,0.2774,967.4053,0.14376,-401.017076,-401.009588,-401.008644,-401.048849,28.443,-1611.27995966,-1621.689706461,-1631.173249978,-1497.2113736401
gdb_83421,CC1C2COC12C1CC1,3.02602,1.27481,1.12578,1.4349,83.35,-0.2224,0.0765,0.2989,1201.7874,0.182415,-387.03773,-387.029079,-387.028135,-387.071005,33.462,-2005.3298837911,-2018.5659311281,-2030.420831156,-1863.5843858171
gdb_16181,OCC12CC1CCO2,4.04735,1.64617,1.40288,2.4528,67.0,-0.2355,0.0818,0.3172,931.3896,0.154856,-384.925027,-384.917515,-384.91657,-384.956817,28.806,-1702.1225550631,-1713.406421901,-1723.482333914,-1581.6872627291
gdb_44567,O=C1CC2C1CC1CN21,2.88901,1.65221,1.46503,1.6052,74.23,-0.2367,-0.027,0.2097,956.9283,0.149408,-401.934198,-401.927204,-401.92626,-401.965557,28.388,-1792.101070573,-1803.7106145821,-1813.786526595,-1668.9016010941
gdb_35714,N#CC1CCC1C1CO1,2.43205,1.44813,1.08156,4.8354,75.71,-0.278,0.0249,0.3029,1144.6632,0.148223,-401.927679,-401.919376,-401.918432,-401.961153,30.681,-1788.0103394021,-1798.7984741301,-1808.874386143,-1666.1380514581
gdb_39339,C1C2OCC3COCC123,2.86983,1.75838,1.31434,1.1991,73.75,-0.2319,0.0846,0.3165,991.3803,0.161878,-423.011074,-423.003845,-423.002901,-423.042781,28.623,-1852.2697710381,-1864.6204031761,-1875.289311194,-1722.6552770521
gdb_44029,O=C1CC23CC4C2OC134,3.19914,1.74838,1.58407,3.2503,69.89,-0.2379,-0.0474,0.1905,872.028,0.111472,-420.476669,-420.47005,-420.469105,-420.507744,26.54,-1517.6110637211,-1526.7902653731,-1535.086561862,-1414.3419075911
gdb_117446,C(CO)C(=O)OCC#N,5.70402,0.60068,0.54898,3.7124,67.5,-0.2801,-0.0094,0.2707,1885.8579,0.121644,-475.054552,-475.044496,-475.043552,-475.09215,33.109,-1594.6152031471,-1602.524954092,-1611.414874095,-1488.189676747
gdb_94444,OC1CCC11CCC1O,2.24408,1.39102,1.34682,1.7095,78.19,-0.2455,0.0647,0.3102,1125.6971,0.182258,-424.200906,-424.191875,-424.190931,-424.234422,35.033,-1971.048439612,-1984.04540602,-1995.900306048,-1829.1981476351
gdb_33138,Cc1c[nH]cc1COC,3.07033,1.02707,0.78088,0.7257,83.17,-0.195,0.0565,0.2516,1479.1951,0.170558,-403.176945,-403.167199,-403.166255,-403.212418,34.819,-1944.084377882,-1955.7441226111,-1967.006026634,-1810.095518657
gdb_102801,CC(O)C(CO)CC=O,2.35141,0.9792,0.83323,4.6008,75.47,-0.253,-0.0243,0.2287,1453.2129,0.179327,-461.36567,-461.354876,-461.353932,-461.402301,38.486,-1937.7634797251,-1949.653520257,-1961.508420285,-1797.611854611
gdb_105359,OCC1(CC2NC12)C=O,2.82401,1.35402,1.13881,4.2056,72.12,-0.2413,-0.0355,0.2058,1109.5884,0.147351,-439.037513,-439.029143,-439.028199,-439.070503,31.75,-1720.256310145,-1731.001774261,-1741.077686274,-1597.824284173
gdb_665,CC1C2CCC12,5.91086,3.28043,3.20017,0.1799,59.83,-0.2481,0.0932,0.3413,534.5684,0.144219,-234.469383,-234.46358,-234.462636,-234.498209,22.427,-1497.249651689,-1507.82882592,-1516.72062845,-1393.720706833
gdb_97548,CC(O)(CO)C#CCO,3.16102,0.69931,0.65217,2.1309,77.47,-0.2587,0.0198,0.2785,1762.6958,0.155703,-460.120323,-460.10933,-460.108385,-460.157754,38.796,-1784.1486490161,-1794.136709769,-1804.804990278,-1657.869992874
gdb_92440,OC1CC2NCC1C2=O,2.61353,1.57747,1.48441,1.9738,70.27,-0.2183,-0.0188,0.1995,974.56,0.150466,-439.092908,-439.085349,-439.084404,-439.125211,29.752,-1755.0171712001,-1766.2715451151,-1776.346829619,-1632.154046545
gdb_131621,C#Cc1cnoc1CO,2.24664,1.68198,0.98531,2.6673,72.38,-0.2487,-0.0327,0.2161,1116.1248,0.099854,-436.641602,-436.633383,-436.632439,-436.675091,29.801,-1472.503834274,-1479.789841273,-1487.493769266,-1377.126858837
gdb_72916,OC12COC1C1CC1C2,2.70628,1.76344,1.38502,2.5851,73.16,-0.2464,0.0635,0.3098,982.6443,0.16057,-423.000116,-422.99262,-422.991676,-423.031931,30.378,-1845.393527416,-1857.576614651,-1868.245522669,-1715.846804402
gdb_85438,CC1CC(=O)NC11CC1,2.49657,1.46436,1.11999,3.778,79.65,-0.2308,0.0364,0.2672,1156.1083,0.171554,-403.188729,-403.180159,-403.179215,-403.221782,33.532,-1951.4789439381,-1963.876639251,-1975.138543274,-1815.9715129331
gdb_44225,O=C1CC2C1CC21CC1,3.83908,1.19499,1.10416,2.8868,79.86,-0.2371,-0.0186,0.2185,1151.8067,0.159102,-385.868856,-385.861033,-385.860089,-385.901574,30.882,-1899.702548839,-1911.68106814,-1922.349976158,-1770.9784901241
gdb_46855,N=C1NCC2OC2C1=O,2.55837,1.80755,1.24191,5.7918,68.45,-0.2399,-0.0585,0.1814,982.4146,0.113715,-453.940796,-453.933248,-453.932304,-453.973193,28.3,-1511.303970762,-1519.898961535,-1528.195885533,-1408.248167692
gdb_30555,CN=CNc1cnco1,4.14999,0.93899,0.87428,3.2309,75.1,-0.2313,0.0007,0.2321,1358.985,0.124734,-434.087723,-434.079136,-434.078192,-434.12242,29.948,-1591.23104711,-1600.062608776,-1608.952528779,-1482.880950607
gdb_114367,OCC1CC2C(O)CN12,3.23413,1.1071,1.03219,3.1,74.36,-0.2193,0.0512,0.2706,1233.3724,0.171368,-440.221932,-440.213191,-440.212247,-440.255756,33.346,-1835.6382725021,-1847.9280362671,-1859.18994029,-1700.3586272641
gdb_109417,COC1C(=O)N2CC12C,2.33156,1.52773,1.11016,3.2463,72.88,-0.2331,-0.0167,0.2163,1150.5418,0.145584,-439.056039,-439.046901,-439.045957,-439.090084,32.916,-1731.8815418791,-1742.145079083,-1752.220991096,-1610.111537902
gdb_86948,CC1OC(CC=O)C1C,3.18074,0.90815,0.79397,3.8444,79.84,-0.2441,-0.0196,0.2245,1498.8147,0.179894,-424.226155,-424.216046,-424.215102,-424.262635,35.862,-1986.8924143531,-1999.212926059,-2011.067826087,-1846.902059052
gdb_111616,OCC1C2C3CC3CN12,2.56992,1.58555,1.30666,1.8914,76.86,-0.218,0.0682,0.2862,1051.5324,0.173466,-403.09001,-403.082221,-403.081277,-403.122137,31.278,-1889.5318829671,-1902.419662809,-1913.681566832,-1753.443378628
gdb_8837,CCC(=O)C(C)C=O,2.69416,1.53386,1.1024,1.683,69.59,-0.2514,-0.0506,0.2007,1122.4788,0.149835,-384.978302,-384.968527,-384.967583,-385.013699,33.167,-1735.553097038,-1745.416911009,-1755.493450531,-1617.381229667
gdb_73580,CC12OCOC1C1NC21,2.26515,2.16195,1.58497,2.7449,70.29,-0.2217,0.0741,0.2958,921.0172,0.14871,-439.034308,-439.026949,-439.026005,-439.06574,29.361,-1718.2451438001,-1729.625019515,-1739.700931528,-1594.835458806
gdb_79896,CC1C2C3OCOC2C13,4.03694,1.39441,1.21637,1.6773,74.44,-0.2462,0.0926,0.3388,1061.3799,0.161544,-422.975977,-422.968883,-422.967939,-423.007154,28.917,-1830.2460876651,-1842.681433518,-1853.3503415361,-1700.299013909
gdb_126377,CCc1ncc(nn1)C,4.67115,1.01692,0.89825,2.3797,82.3,-0.228,-0.0643,0.1636,1348.2503,0.147466,-398.159338,-398.150443,-398.149499,-398.194184,31.61,-1772.503336994,-1782.9193588851,-1792.995270898,-1651.131801232
gdb_1138,CC1(CC(=O)C1)O,5.15746,1.88265,1.80689,3.2015,57.32,-0.2398,-0.0195,0.2203,748.7937,0.122494,-345.664882,-345.657621,-345.656677,-345.695982,27.38,-1443.06989712,-1451.844982976,-1460.143161992,-1344.699703753
gdb_68885,CC12OC1(C)C1OCC21,2.39821,1.78926,1.36147,1.4681,74.68,-0.2418,0.0752,0.317,1024.6969,0.157994,-422.980175,-422.971841,-422.970897,-423.012645,32.105,-1832.880370447,-1844.5376051401,-1855.206513158,-1703.7446658281
gdb_16946,CC1=CC2CCC1C2,3.53891,1.95433,1.79709,0.2969,79.23,-0.2212,0.0317,0.2529,866.0691,0.180283,-311.892228,-311.885361,-311.884417,-311.922813,28.227,-1954.549972984,-1968.016943633,-1979.279475165,-1820.4996178771
gdb_11594,CC(=O)NCC1CO1,5.80085,0.94955,0.86151,1.9843,66.84,-0.2458,0.0322,0.278,1322.0888,0.140814,-401.010811,-401.001839,-401.000895,-401.046542,30.472,-1607.348615775,-1616.82713922,-1626.310682737,-1495.763710377
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_49179,O=CC1=CN2CC2CC1,3.74486,1.18523,0.98866,3.2558,81.81,-0.2377,-0.0488,0.1889,1191.0824,0.149189,-401.950397,-401.942683,-401.941739,-401.982712,29.684,-1802.266088864,-1813.423826393,-1823.499738406,-1679.6665179891
gdb_88888,CC1CC1N=CNC=O,4.88706,0.63323,0.60002,2.0865,88.62,-0.2337,-0.0203,0.2134,1863.2512,0.158521,-419.228361,-419.218896,-419.217952,-419.263439,34.064,-1827.744209282,-1838.691103787,-1849.3600118051,-1699.884857969
gdb_30511,CN=C1OC=CN=C1C,2.50393,1.65867,1.01014,1.7531,82.61,-0.2203,-0.0562,0.1641,1156.0501,0.135417,-418.034095,-418.025424,-418.02448,-418.067823,31.29,-1706.183165802,-1715.851196965,-1725.334112973,-1590.847639111
gdb_32360,COc1coc(=O)cn1,5.0638,1.07831,0.89401,3.6336,70.79,-0.2253,-0.0869,0.1384,1217.287,0.100372,-473.851887,-473.844033,-473.843089,-473.885138,28.089,-1467.7837115761,-1475.298131851,-1483.002059844,-1372.001365325
gdb_14559,COC1(C)C2COC12,3.07317,2.10608,1.59721,1.4853,67.57,-0.2253,0.0731,0.2984,873.6988,0.152239,-384.880737,-384.872631,-384.871687,-384.912899,30.119,-1674.3301814531,-1685.241307945,-1695.317847467,-1554.128322467
gdb_19130,N#CC1(CC1)C1OC1,2.83844,2.0041,1.41377,4.4555,65.7,-0.2801,0.0268,0.3068,894.0629,0.11854,-362.637033,-362.629556,-362.628612,-362.669095,27.277,-1509.81802945,-1518.458200871,-1526.755752378,-1409.557778975
gdb_54095,CC(=O)C1(O)C2CC1C2,2.85612,1.50902,1.23169,2.9925,75.64,-0.2396,-0.0166,0.223,1075.9983,0.157421,-422.986737,-422.977908,-422.976964,-423.020494,33.388,-1836.9980845051,-1848.3447022431,-1859.013610261,-1708.669983969
gdb_64829,C1CC1(CC(=O)C=O)O,2.46481,1.34239,1.0243,0.8502,69.81,-0.2512,-0.1086,0.1426,1175.4586,0.132878,-458.962231,-458.953144,-458.9522,-458.996843,33.112,-1685.2871161021,-1694.6941035211,-1704.1770195291,-1570.6104738611
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_97268,CN=CN(C)C(=O)C#C,4.20595,0.88132,0.73528,2.2659,85.67,-0.2471,-0.051,0.1961,1506.1907,0.13321,-417.998904,-417.98886,-417.987916,-418.034211,34.906,-1684.100496583,-1692.906957889,-1702.389873897,-1569.755806603
gdb_47263,C1C=CNC(=O)C(=O)N1,2.44553,1.74837,1.18075,6.0122,69.5,-0.2408,-0.0315,0.2093,1017.8036,0.114769,-454.000294,-453.992567,-453.991622,-454.032799,28.95,-1548.639501244,-1557.122167906,-1565.418464395,-1445.651469146
gdb_102435,CCC(CC)C(=O)C#C,1.71511,1.28877,0.86943,2.7324,86.19,-0.2594,-0.0561,0.2033,1443.3144,0.178957,-387.080532,-387.069586,-387.068642,-387.117308,38.793,-2032.1885240091,-2043.9844381911,-2055.839338219,-1892.6399350441
gdb_10100,CCC(NC=O)C#N,2.30209,1.67496,1.09177,3.8265,66.8,-0.2744,0.0012,0.2755,1083.5428,0.129652,-379.963752,-379.954796,-379.953852,-379.998324,30.606,-1565.890351163,-1574.490362008,-1583.38090952,-1460.211560473
gdb_40304,C1NC1C#CC1CCO1,4.92516,0.65019,0.64249,1.4873,84.28,-0.2409,0.0175,0.2583,1794.0477,0.147864,-401.861697,-401.852796,-401.851852,-401.897615,31.202,-1746.606040564,-1757.0189249101,-1767.094836923,-1626.267384616
gdb_105941,CCC12C3C1N1CC3C21,4.14714,1.30895,1.23744,1.627,81.76,-0.214,0.0825,0.2964,1103.0439,0.172334,-365.922408,-365.914979,-365.914035,-365.954369,29.914,-1921.0359723121,-1934.1502829031,-1945.412186926,-1785.0993251511
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_32427,CCc1coc(c1N)N,2.9251,1.23241,0.93255,1.0122,79.54,-0.1857,0.034,0.2197,1286.3281,0.160176,-419.23459,-419.225208,-419.224264,-419.268455,35.215,-1831.6529628431,-1842.651940595,-1853.3208486131,-1703.0324431131
gdb_53413,CC#CC1OCC2CC12,4.0348,0.9259,0.83441,1.408,84.49,-0.2431,0.0453,0.2884,1447.3475,0.159242,-385.856229,-385.847374,-385.846429,-385.891504,32.208,-1891.778992696,-1903.1099227091,-1913.778203218,-1764.659474494
gdb_89351,CC1OC2(C)CC12C=O,2.2359,1.57167,1.11933,1.7662,78.13,-0.2431,-0.0279,0.2152,1150.1704,0.156456,-423.012584,-423.003387,-423.002443,-423.046259,34.156,-1853.2173096281,-1864.333004054,-1875.001912072,-1724.8377533541
gdb_41989,C1CC2=CCCOC2O1,3.07985,1.58092,1.17788,2.6913,77.47,-0.2473,0.0064,0.2537,1069.7322,0.16203,-423.037453,-423.029959,-423.029015,-423.069837,29.069,-1868.8228309491,-1881.0071732021,-1891.6760812201,-1739.6331605561
gdb_63537,CC1(C)NC11CN2CC12,3.02431,1.30282,1.17562,2.4267,82.74,-0.2185,0.0691,0.2876,1164.5128,0.181953,-383.202929,-383.194061,-383.193117,-383.236015,34.528,-1948.118633243,-1961.217883618,-1973.072783646,-1805.8943459021
gdb_17203,OC1C2OC1C21CO1,5.47303,1.61771,1.46472,2.0828,57.76,-0.2591,0.0534,0.3125,838.0189,0.106269,-419.562164,-419.555806,-419.554862,-419.592452,25.101,-1338.4321438611,-1346.8853176,-1354.589873102,-1243.540232881
gdb_113341,COC1CC1(OC)C#N,2.21906,1.26926,1.07456,2.798,74.51,-0.2567,0.0125,0.2692,1228.9438,0.144627,-439.052886,-439.042979,-439.042035,-439.087968,34.661,-1729.9030060021,-1739.683988785,-1749.759900798,-1608.783728858
gdb_38210,C1C2OC11C=CCCC21,3.18061,1.65883,1.33986,2.3998,80.8,-0.228,0.0037,0.2317,996.0501,0.161587,-385.823588,-385.81679,-385.815845,-385.854416,28.782,-1871.296471427,-1883.9181874531,-1894.586467962,-1741.386420702
gdb_61019,CN(C=O)C1CC2OC12,3.17651,1.23393,0.9916,5.0605,73.25,-0.2392,0.0324,0.2717,1197.207,0.146874,-439.06005,-439.051428,-439.050484,-439.094085,31.278,-1734.398480478,-1744.985812326,-1755.061724339,-1612.622201411
gdb_16515,OC12CC=C3CC1C23,3.76932,2.4509,1.78812,1.7037,71.07,-0.2118,-0.0289,0.1828,749.4526,0.130683,-346.495836,-346.489529,-346.488584,-346.525622,26.301,-1569.819812521,-1580.0833497251,-1588.973269728,-1461.7539775951
gdb_76582,OC1C(O)C11COCO1,2.9965,1.22368,1.20247,2.2991,64.22,-0.2284,0.0392,0.2676,1102.4846,0.135273,-496.056453,-496.048029,-496.047085,-496.089806,31.283,-1607.7364163371,-1617.558814714,-1627.041730722,-1492.0137165931
gdb_92563,OC1CC2CCC3C1N23,2.48974,1.78496,1.7109,2.0964,76.11,-0.2216,0.0613,0.2829,942.8885,0.174787,-403.140176,-403.132936,-403.131992,-403.171877,29.669,-1921.0114994611,-1934.243781744,-1945.505685767,-1784.6556762881
gdb_93341,CC1COC(=N)C1C=O,2.23551,1.63554,1.08764,3.0727,72.76,-0.2544,-0.0289,0.2255,1120.4361,0.147438,-439.117415,-439.108787,-439.107843,-439.150972,31.678,-1770.395534263,-1780.979101057,-1791.05501307,-1648.319305894
gdb_86708,CC1CC(C=O)C2CN12,2.90595,1.28797,1.10379,1.4788,78.82,-0.2344,-0.0235,0.2109,1173.6329,0.171305,-403.145686,-403.137196,-403.136252,-403.17908,32.255,-1924.4690740511,-1936.9169700841,-1948.178874107,-1789.1756236151
gdb_9307,CCCN=C(C)OC,3.93469,0.94849,0.80255,0.6874,78.97,-0.2416,0.0349,0.2765,1490.2865,0.186253,-366.276991,-366.266595,-366.265651,-366.313666,35.608,-1910.36957433,-1922.509363444,-1934.364890981,-1772.891137556
gdb_39497,C1C2CCCOCOC12,2.22722,1.87305,1.31863,0.508,77.58,-0.2383,0.0843,0.3226,1051.6166,0.185448,-424.201938,-424.194097,-424.193153,-424.234056,31.52,-1971.6960289001,-1985.4397310181,-1997.294631046,-1828.9684793411
gdb_105960,COC12C3C4C(C13)C24C,2.94193,1.58104,1.22839,0.7709,79.15,-0.1991,0.0838,0.2828,1077.1367,0.157142,-385.766053,-385.757652,-385.756708,-385.798981,32.28,-1835.192741112,-1846.8085602111,-1857.477468229,-1706.6004592871
gdb_18490,N#CCC1CC2OC12,5.74205,1.25539,1.16178,3.9545,64.57,-0.2716,0.035,0.3065,1002.5961,0.119135,-362.636658,-362.629585,-362.62864,-362.668485,26.002,-1509.582713575,-1518.4763986321,-1526.77332263,-1409.174998485
gdb_73645,CC12NCCC1OC2=N,2.35295,1.71537,1.45536,3.4999,75.91,-0.2371,0.0278,0.2649,1012.9212,0.16124,-419.216804,-419.208841,-419.207897,-419.249005,31.296,-1820.4920877691,-1832.3815007921,-1843.05040881,-1690.827393063
gdb_15735,O=C(CC#N)C1CN1,6.96923,1.05095,0.98625,4.5279,63.77,-0.2755,-0.0487,0.2268,1134.1431,0.106819,-378.721638,-378.713789,-378.712845,-378.754877,27.047,-1414.304257051,-1421.821814871,-1429.526370373,-1321.159958636
gdb_109503,CC1(C)C(CO)C1C#N,1.98351,1.36395,1.03468,3.9911,80.28,-0.2714,0.0239,0.2953,1261.5726,0.169178,-403.156529,-403.146363,-403.145419,-403.19157,37.037,-1931.273154138,-1942.6693450871,-1953.93124911,-1797.0132110251
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_96376,OC1CCCCC11CN1,2.24323,1.60097,1.2401,1.0188,81.07,-0.2403,0.0617,0.302,1125.9161,0.196522,-404.342582,-404.334006,-404.333062,-404.37529,34.231,-2047.6804662011,-2061.8515019481,-2074.299397981,-1898.585582819
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_111254,CC12CC1C(CO)C2=O,3.08479,1.2436,0.99157,3.8468,76.24,-0.2437,-0.0198,0.2238,1227.2193,0.158241,-423.017429,-423.008345,-423.007401,-423.051289,33.709,-1856.2575907331,-1867.4441936761,-1878.1131016941,-1727.9941236241
gdb_67903,CC12OC(=N)C1C1CC21,2.42554,1.92554,1.36723,3.059,76.3,-0.2548,0.025,0.2798,989.9298,0.147955,-401.913525,-401.905988,-401.905043,-401.945148,30.358,-1779.128577016,-1790.397383638,-1800.472668142,-1656.094769913
gdb_11842,N#CC1CC2(CC2)N1,4.89392,1.3588,1.29269,3.1343,69.46,-0.2366,0.0154,0.252,975.755,0.131346,-342.756368,-342.749027,-342.748082,-342.788357,27.649,-1572.43087747,-1582.0449428591,-1590.934862862,-1465.387254705
gdb_48523,O=CC12C3CC1=CCC23,2.87423,1.54327,1.41643,3.9566,81.16,-0.2232,-0.0452,0.178,988.3198,0.13601,-384.599557,-384.592368,-384.591424,-384.631304,28.228,-1731.0576225621,-1741.6568770811,-1751.139793089,-1615.0952143801
gdb_133336,c1c(=O)c(c(on1)F)N,2.38093,1.88647,1.05363,2.0404,63.08,-0.2284,-0.0715,0.1569,999.6045,0.076852,-513.894877,-513.887557,-513.886613,-513.926659,27.404,-1249.59632224,-1255.668099324,-1262.186035307,-1166.042243872
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_34816,C#CC1C2CN1C21CC1,4.94651,1.11903,1.0349,1.6934,84.67,-0.2348,0.0266,0.2614,1182.1403,0.147047,-364.673424,-364.665667,-364.664722,-364.705291,31.27,-1765.1388913701,-1776.270273521,-1786.345558025,-1642.5142201351
gdb_54940,C1C(CN1C=O)C(=O)N,4.2957,0.84867,0.83549,5.9225,71.76,-0.241,0.0105,0.2515,1397.6455,0.135896,-455.18506,-455.175732,-455.174788,-455.221295,32.039,-1664.239209224,-1673.494339465,-1682.977255473,-1550.220823924
gdb_79049,OC1C2C3C4CCC13C24,3.595,1.58506,1.34954,1.5725,78.63,-0.2505,0.0702,0.3207,986.309,0.161629,-385.808032,-385.801281,-385.800337,-385.838769,28.562,-1861.5349414231,-1874.186150372,-1884.85505839,-1731.567787379
gdb_116485,COC1OCCCC=C1,3.06362,1.20333,0.92166,1.8551,81.22,-0.2444,0.0106,0.2551,1314.8944,0.182936,-424.221542,-424.212616,-424.211672,-424.255416,33.644,-1983.9977153361,-1997.0605701891,-2008.9154702171,-1842.372071581
gdb_89034,CC1OC1COC(C)=O,4.24604,0.73483,0.66235,1.6513,73.72,-0.2677,0.0151,0.2828,1711.7189,0.15591,-460.182329,-460.172069,-460.171125,-460.219769,34.931,-1823.0579720701,-1833.5059969201,-1844.1749049381,-1696.784963509
gdb_110637,CCC1C2N3CC3C12O,2.45285,1.37427,1.06257,2.8203,78.98,-0.2179,0.0649,0.2828,1216.1022,0.169895,-403.044288,-403.035506,-403.034562,-403.07766,34.072,-1860.840916469,-1873.1055798741,-1884.367483897,-1725.533660835
gdb_130388,NC(C[NH3+])C1=N[N-]N=N1,4.2029,1.01834,0.9023,12.4851,70.55,-0.2262,0.0128,0.239,1275.6089,0.139022,-447.442444,-447.434329,-447.433385,-447.475684,29.706,-1503.999766002,-1514.014809642,-1523.49772565,-1387.3816109151
gdb_76775,CC1C(O)C2(CC2)C1=O,2.21552,1.65079,1.10572,3.2491,77.52,-0.2317,-0.0186,0.2131,1141.3807,0.157422,-423.022727,-423.013437,-423.012493,-423.057078,34.323,-1859.582133415,-1870.639469504,-1881.308377522,-1731.626773225
gdb_109226,OCC1=CCC2(CO2)C1,4.63409,0.91373,0.82164,2.3408,78.07,-0.2324,0.03,0.2624,1404.5597,0.15833,-423.012255,-423.003452,-423.002508,-423.046306,32.731,-1853.0108591671,-1864.3737921391,-1875.042700157,-1724.867246277
gdb_11014,CC12COC(=N)C1O2,4.4153,1.78916,1.5038,3.6248,62.93,-0.2624,0.0052,0.2676,851.7546,0.119136,-399.800711,-399.793717,-399.792772,-399.831749,26.366,-1475.851594789,-1484.794225548,-1493.091149546,-1374.692751426
gdb_32013,CCc1cncc(=O)o1,2.88037,1.33263,0.96584,3.5722,76.71,-0.2464,-0.0777,0.1687,1200.9124,0.124448,-437.940858,-437.932778,-437.931834,-437.974152,29.502,-1659.9470476641,-1669.0973839021,-1677.987303905,-1551.0767462001
gdb_29991,OC1C=CC2=C1C=CO2,3.32362,1.58386,1.12013,0.8179,74.16,-0.1988,-0.0311,0.1677,1020.9762,0.114491,-420.642513,-420.635596,-420.634651,-420.673795,27.281,-1621.6796663171,-1630.6718702871,-1638.968166776,-1518.54040455
gdb_33555,C#CC1(CNC=N1)C#N,2.2494,1.6576,1.23625,5.8197,72.65,-0.2522,-0.0051,0.2472,1024.7492,0.101087,-395.702169,-395.69405,-395.693105,-395.735027,29.838,-1486.3109148011,-1493.6596727001,-1501.362973184,-1390.433814691
gdb_91674,CC1CC2OC1C2C#N,3.34332,1.24629,1.10682,4.99,75.81,-0.269,0.0273,0.2963,1142.4807,0.148966,-401.943799,-401.936025,-401.935081,-401.976009,30.103,-1798.1257844821,-1809.245871471,-1819.321783484,-1675.460325162
gdb_22783,CCC1CC(C)C1=NO,2.12417,1.27189,0.8847,0.66,86.27,-0.241,0.0072,0.2481,1402.6293,0.192352,-404.309544,-404.299307,-404.298363,-404.345119,37.767,-2026.9488238591,-2040.0775671571,-2052.52546319,-1879.6530087801
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_37330,O1C2C1C1OC1C1OC21,2.4402,2.43973,1.54937,4.4719,62.97,-0.2784,0.0503,0.3287,844.6525,0.113626,-457.693773,-457.687553,-457.686609,-457.724252,25.178,-1517.1699248941,-1526.598875128,-1534.895799126,-1413.270749728
gdb_9723,CC1(CCCO1)C#C,2.77771,1.96453,1.63909,1.4423,72.67,-0.2513,0.046,0.2973,899.7006,0.152865,-347.781569,-347.773216,-347.772272,-347.81466,31.05,-1748.777221704,-1759.5339809821,-1769.610520504,-1629.4143422511
gdb_22788,COC1CC(O)C1=NO,2.01625,1.41796,1.06746,2.0315,73.22,-0.2467,-0.0172,0.2295,1202.773,0.145295,-476.14218,-476.132668,-476.131724,-476.176858,34.474,-1649.2599418851,-1659.288163214,-1669.364075227,-1527.631127433
gdb_53195,CC#CC1C=CC2CC12,3.80641,0.96345,0.86693,0.2226,89.12,-0.2256,0.0187,0.2443,1409.2938,0.159444,-348.726357,-348.717609,-348.716665,-348.761527,32.325,-1946.9589966111,-1958.3576975961,-1969.026605614,-1820.0296136361
gdb_28929,Cc1cccn1C2CC2,2.87674,1.37135,1.00966,2.0055,87.3,-0.1919,0.0428,0.2348,1222.7781,0.172067,-366.033929,-366.025412,-366.024468,-366.068209,32.711,-1991.016403501,-2003.4479843001,-2014.709888323,-1856.5349497111
gdb_51878,O=CCC1CCCOC1,3.70231,0.88604,0.75855,3.2572,79.61,-0.2498,-0.0235,0.2263,1501.4882,0.182991,-424.247492,-424.238585,-424.237641,-424.282015,33.04,-2000.2815738861,-2013.3563514101,-2025.211251438,-1859.0631834721
gdb_18760,C1CC23CCC2CC13,3.63495,2.16044,1.66156,0.0816,78.22,-0.2477,0.0904,0.3382,856.8769,0.179292,-311.829439,-311.822658,-311.821713,-311.86021,27.768,-1915.149310383,-1928.670246806,-1939.932150829,-1781.21567195
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_43479,N=C1NC(=O)C2CCC12,2.31129,1.89674,1.15829,0.8519,74.64,-0.2535,-0.0063,0.2472,1041.8015,0.138974,-418.057186,-418.049788,-418.048844,-418.089654,28.481,-1720.672976121,-1731.139826241,-1740.622742249,-1604.54678809
gdb_75690,OC1C(=O)N2CC12C=O,3.04296,1.3178,1.09205,2.9877,63.62,-0.2583,-0.066,0.1923,1073.9542,0.098558,-473.7942,-473.785868,-473.784924,-473.827533,29.495,-1431.584599893,-1438.799070866,-1446.502998859,-1335.8537093801
gdb_51361,N=COC1C2C3OC3C12,3.51288,1.34825,1.17217,5.101,69.58,-0.238,0.0311,0.2691,1057.3547,0.123279,-437.779174,-437.771604,-437.77066,-437.811775,28.64,-1558.4888825081,-1567.9592483361,-1576.849168339,-1449.183717307
gdb_27875,Cc1cc(nc(n1)N)C,2.01156,1.77585,0.95468,0.7634,84.05,-0.2186,-0.0195,0.1991,1232.9515,0.14827,-398.220695,-398.211547,-398.210603,-398.25547,33.286,-1811.005406707,-1821.2626688211,-1831.338580834,-1689.5893178061
gdb_83600,CC1C2OCC2(C)C1=O,2.16293,1.65402,1.27035,1.8094,75.51,-0.2401,-0.027,0.2131,1093.8195,0.157453,-423.016805,-423.007767,-423.006823,-423.050671,33.116,-1855.866025117,-1867.081493474,-1877.750401492,-1727.6063230621
gdb_21412,N=C1NC=NNC1=O,3.34926,2.4717,1.42217,5.3512,61.06,-0.2313,-0.0378,0.1935,785.6041,0.086834,-410.863811,-410.857463,-410.856519,-410.894448,23.781,-1206.31075142,-1212.991839743,-1219.510403235,-1124.288422521
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_5680,c1cc2n(c1)C=CC2,5.09435,2.17728,1.5398,1.5445,74.22,-0.1989,-0.0004,0.1986,787.2227,0.122214,-325.569996,-325.56418,-325.563236,-325.599618,23.747,-1604.42756138,-1614.1106527591,-1622.408204266,-1502.8922126171
gdb_33688,C#CC12C3CC4C1N4C23,4.03831,1.45394,1.34901,1.5936,79.08,-0.2206,0.0316,0.2522,969.509,0.125377,-363.522788,-363.516143,-363.515199,-363.553587,27.532,-1670.9560655601,-1681.0081322311,-1689.898052234,-1561.0321764851
gdb_37127,C1C2C1C13CC21CCO3,3.59275,1.59762,1.51328,1.2859,76.89,-0.1904,0.0774,0.2678,953.1068,0.161011,-385.804691,-385.797838,-385.796894,-385.835414,29.1,-1859.4384338541,-1872.0256368851,-1882.694544903,-1729.4624946841
gdb_100159,CC(C)(CNC=O)OC,2.93442,0.91466,0.84286,3.9699,80.33,-0.2462,0.0369,0.2831,1486.4445,0.191228,-441.510502,-441.499375,-441.49843,-441.547661,39.453,-2016.375924718,-2028.9455574971,-2041.392826021,-1869.818060223
gdb_31728,CNc1c[nH]c(n1)CO,5.95005,0.8321,0.74885,1.7306,77.0,-0.1777,0.0309,0.2086,1507.3122,0.14896,-435.294542,-435.285369,-435.284425,-435.32887,33.373,-1720.669211067,-1730.9101579471,-1740.98606996,-1598.716601971
gdb_33937,C#CC12CN1CC1CC21,3.16658,1.4457,1.24679,1.7552,81.82,-0.2254,0.0336,0.2591,1057.2877,0.148267,-364.737465,-364.729928,-364.728984,-364.769097,30.79,-1805.325195239,-1816.59462937,-1826.670541383,-1682.553059389
gdb_51362,O=CCC1C2C3CC3C12,4.13125,0.92012,0.85828,3.0347,79.91,-0.2151,-0.021,0.194,1372.2917,0.158388,-385.811659,-385.803471,-385.802527,-385.84552,31.225,-1863.8109165661,-1875.5603950821,-1886.2293031,-1735.804100638
gdb_41932,C1CC2C=CCCC2O1,3.18026,1.44729,1.05697,1.2655,83.55,-0.2392,0.0217,0.2609,1162.501,0.186185,-387.110525,-387.102931,-387.101987,-387.14262,30.427,-2051.0094014461,-2064.9087257961,-2076.763625824,-1908.5234428521
gdb_51259,O=CCC1=CC2CN2C1,4.86029,0.90037,0.83171,2.9654,79.13,-0.2235,-0.0328,0.1907,1375.9641,0.147473,-401.935119,-401.926926,-401.925982,-401.969266,30.21,-1792.6790063621,-1803.53616708,-1813.612079093,-1671.229031975
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_20518,CC(=O)c1conn1,4.98243,1.59732,1.2186,0.5439,57.84,-0.2685,-0.0667,0.2018,903.3615,0.082256,-414.657292,-414.65016,-414.649216,-414.68921,24.69,-1237.593330088,-1243.783078864,-1250.301642356,-1156.7350303841
gdb_54502,[O-]C(=O)C12CC1NC2=[NH2+],2.60955,1.69109,1.14495,5.6383,67.78,-0.2648,-0.011,0.2539,1021.9273,0.113564,-453.951476,-453.9439,-453.942956,-453.983737,28.801,-1518.0057668821,-1526.583187403,-1534.880111401,-1414.8646225881
gdb_33816,C#CC12CCC1(N2)C#N,2.27063,1.57654,1.11923,4.8693,78.97,-0.2636,-0.0171,0.2465,1091.2084,0.112169,-379.607438,-379.599419,-379.598475,-379.640044,30.357,-1575.4705310661,-1583.7712201181,-1592.068144116,-1473.0579247211
gdb_23040,CC(=NO)C1CCOC1,3.55327,0.95472,0.81478,1.2622,78.17,-0.2414,0.01,0.2514,1424.3605,0.17024,-440.251682,-440.241988,-440.241043,-440.287958,34.309,-1854.3066652521,-1865.99841294,-1877.259689454,-1720.565672082
gdb_3752,Cn1cnoc1=O,4.22483,3.47878,1.93127,5.2127,47.81,-0.2562,-0.0109,0.2452,608.0715,0.079273,-376.591176,-376.585148,-376.584204,-376.621335,20.711,-1099.952995992,-1105.946334451,-1111.872529447,-1027.118026362
gdb_72736,CC12CC3COC13CO2,2.59821,1.70449,1.54094,1.556,74.59,-0.2369,0.0629,0.2998,976.226,0.159076,-422.969715,-422.961921,-422.960977,-423.001709,30.684,-1826.3166263071,-1838.3127158601,-1848.9816238781,-1696.8822274041
gdb_120327,COCC1C2CCCC12,3.21877,0.92097,0.89564,1.0236,85.89,-0.2464,0.081,0.3274,1470.0367,0.207034,-388.277193,-388.267988,-388.267044,-388.313157,34.328,-2155.2524515441,-2169.917964383,-2182.958856421,-2001.823363499
gdb_50576,O=CC1CCC2CC2C1,3.52552,1.06923,0.91492,2.8511,82.57,-0.2443,-0.0183,0.226,1311.0934,0.184233,-387.105182,-387.096826,-387.095881,-387.138692,32.204,-2047.6566208591,-2061.0777833511,-2072.93205587,-1906.0585875001
gdb_42622,O=C1C2C3CC(C23)C1=O,2.78343,1.90112,1.37076,5.2295,69.04,-0.2262,-0.077,0.1492,916.8038,0.114022,-420.62832,-420.621695,-420.62075,-420.65941,26.206,-1612.77343108,-1621.9488676781,-1630.245164167,-1509.5136875851
gdb_54471,NC(=O)C12OC1C1CC21,3.6088,1.36385,1.13639,4.1437,68.88,-0.2397,-0.0006,0.2392,1064.5941,0.12362,-437.833883,-437.8261,-437.825155,-437.866434,30.254,-1592.819272389,-1602.1559788,-1611.045271294,-1483.482731738
gdb_71372,CC12C3N(CC13O)C2=O,2.63233,1.84064,1.30791,4.4658,68.97,-0.2395,0.0017,0.2412,966.4131,0.123017,-437.83493,-437.826907,-437.825963,-437.867266,30.45,-1593.476274312,-1602.6623785631,-1611.552298566,-1484.004819226
gdb_102534,CCC(CO)N(C)C=O,1.65801,1.33229,1.03801,4.6304,79.61,-0.2315,0.0379,0.2694,1341.4314,0.191957,-441.504351,-441.493122,-441.492178,-441.541391,39.02,-2012.516116859,-2025.0217437201,-2037.4696397531,-1865.883578793
gdb_94915,CN1CCC2C(C#N)C12,2.79164,1.33106,1.30002,4.7828,79.48,-0.2146,0.031,0.2456,1096.4178,0.161199,-382.065755,-382.057516,-382.056571,-382.098718,31.32,-1862.3833335911,-1874.1001816391,-1884.768462148,-1733.4528244151
gdb_10001,C(C=O)N(C=N)C=O,2.73599,1.49025,1.02518,2.5966,62.27,-0.2603,-0.051,0.2093,1078.9582,0.105376,-415.884824,-415.87637,-415.875426,-415.91931,27.971,-1380.029087962,-1387.166375328,-1394.87093083,-1287.411269598
gdb_26764,Cc1c(nc([nH]1)C#N)C,3.50008,1.12911,0.86286,6.0417,82.98,-0.2323,-0.0346,0.1976,1296.7003,0.124735,-397.000414,-396.991469,-396.990524,-397.034853,31.399,-1673.119716592,-1681.727257545,-1690.616550039,-1564.863746439
gdb_62999,CC1(C)C2CC2C2CC12,2.29265,1.70475,1.4668,0.3115,87.4,-0.2404,0.083,0.3235,1070.5775,0.206923,-351.141789,-351.133457,-351.132512,-351.173749,34.941,-2206.9610756711,-2222.1750313761,-2235.215295905,-2051.275465262
gdb_23412,ON=C1CC=C2CCC12,3.62776,1.22194,0.96824,0.7982,82.69,-0.2292,0.009,0.2382,1206.033,0.148213,-401.891221,-401.883391,-401.882446,-401.923599,30.716,-1765.13261628,-1776.2175627651,-1786.292847269,-1642.572578472
gdb_11377,CCC1=CCC(O)C1,4.20378,1.24719,1.124,1.711,77.32,-0.235,0.0248,0.2598,1146.7718,0.177326,-349.025043,-349.016581,-349.015637,-349.058153,31.921,-1901.216728056,-1913.682194341,-1924.944725873,-1768.4948095021
gdb_51264,O=CNC1=CC2CN2C1,4.29874,1.10045,0.9397,4.147,78.63,-0.2089,-0.0118,0.1971,1221.1563,0.137721,-418.011844,-418.004194,-418.00325,-418.044434,29.219,-1692.220463043,-1702.529180895,-1712.012096903,-1576.1708311101
gdb_41136,C1CC23C=CCC2OC13,3.25871,1.67679,1.3322,1.4936,80.43,-0.23,0.0127,0.2427,997.8606,0.161479,-385.870402,-385.863429,-385.862485,-385.901618,28.604,-1900.6726777531,-1913.1845797041,-1923.853487722,-1771.0061005201
gdb_121081,OCCC1COC(=O)C1,5.50334,0.70778,0.64829,4.6757,71.82,-0.2634,0.0149,0.2783,1661.9687,0.159504,-460.20544,-460.196369,-460.195424,-460.240099,32.623,-1837.5603325691,-1848.75446562,-1859.422746129,-1709.5422214791
gdb_60980,CC1(C)OC1C(O)C=O,3.37319,0.91622,0.86383,1.9599,73.47,-0.2688,-0.0409,0.2278,1414.9834,0.155057,-460.157868,-460.147848,-460.146904,-460.193216,36.071,-1807.7084744211,-1818.307101431,-1828.976009449,-1680.1227170321
gdb_34233,C#CC12OC3CC1NC23,3.39663,1.60925,1.39317,1.8572,75.17,-0.2396,0.0175,0.257,945.5738,0.125482,-400.654306,-400.647607,-400.646662,-400.685189,27.72,-1616.8089414591,-1626.826495135,-1635.715787629,-1506.681739468
gdb_113728,CCC1NC1C(O)C#N,3.49849,0.85742,0.75766,4.3062,77.17,-0.2666,0.0093,0.2759,1528.3203,0.158097,-419.1884,-419.178379,-419.177434,-419.224501,35.435,-1802.668322133,-1813.2663216341,-1823.934602143,-1675.450912527
gdb_119924,CCCC1C(C)C1C#C,2.11496,1.05968,0.86478,0.7711,92.34,-0.2374,0.0501,0.2875,1509.3196,0.203434,-351.122494,-351.111751,-351.110806,-351.15851,39.529,-2194.8532895161,-2208.5543210221,-2221.594585551,-2041.712855611
gdb_9450,NC1(COC1=N)C#C,2.91457,1.78889,1.69069,1.1578,64.69,-0.2532,0.0035,0.2567,851.9398,0.106289,-378.667638,-378.65973,-378.658786,-378.699783,28.975,-1380.418771051,-1387.89930584,-1395.603861342,-1286.58797779
gdb_18367,CC1OCC2COC12,3.18462,2.31162,1.64016,2.0295,67.04,-0.2459,0.0767,0.3227,835.7963,0.155288,-384.931627,-384.92459,-384.923646,-384.962765,27.037,-1706.264114463,-1717.846048076,-1727.922587598,-1585.419686261
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_21147,CN=C1ON=NC=C1,5.28912,1.64797,1.26635,2.0369,67.42,-0.2512,-0.0973,0.1539,900.5022,0.0941,-394.730277,-394.722941,-394.721996,-394.76249,25.645,-1271.121135958,-1278.071425642,-1285.18235763,-1183.710387276
gdb_94471,OC1COC11CCCC1,2.84053,1.31353,1.1434,2.1426,78.14,-0.237,0.0656,0.3026,1174.1386,0.183277,-424.222832,-424.214096,-424.213152,-424.257109,33.189,-1984.807201946,-1997.989283509,-2009.844183537,-1843.434444318
gdb_91465,CC1CC2CC1(C2)C#N,2.47384,1.63782,1.21117,4.2411,83.01,-0.2984,0.0288,0.3272,1086.9506,0.173293,-366.030803,-366.02286,-366.021916,-366.062941,31.694,-1989.0548103671,-2001.8465813321,-2013.108485355,-1853.2292322991
gdb_34871,C#CC1C2CC2C11CO1,2.26849,1.73323,1.19751,1.602,77.9,-0.2491,0.0408,0.2898,1059.2192,0.134586,-384.59874,-384.590818,-384.589874,-384.631116,31.002,-1730.5449477091,-1740.6842381311,-1750.167154139,-1614.9772426881
gdb_133040,CNc1ccc(cc1)F,4.83486,0.95075,0.80031,2.9564,80.99,-0.1915,-0.0016,0.1899,1363.2912,0.1369,-426.035368,-426.02733,-426.026385,-426.06795,30.861,-1759.026326201,-1769.0921980701,-1778.574486569,-1643.367004866
gdb_29853,Cn1cc2c(c1)C=CC2,4.93069,1.22377,0.99282,1.881,88.83,-0.1847,0.0131,0.1977,1188.7875,0.150175,-364.855505,-364.847903,-364.846958,-364.887553,29.653,-1879.396357599,-1890.625003645,-1900.700288149,-1756.885265493
gdb_79301,CC1C2C3CN1C23C#N,3.87864,1.26072,1.17349,5.0143,78.67,-0.2515,0.0007,0.2522,1089.2643,0.13719,-380.811289,-380.803752,-380.802808,-380.843244,29.234,-1703.046248311,-1713.426502189,-1722.909418197,-1586.8541718351
gdb_113308,CCC1(OC1CO)C#N,2.58618,1.04576,0.84275,3.5519,73.57,-0.2838,0.0012,0.2851,1393.0439,0.145279,-439.072862,-439.062944,-439.061999,-439.108423,34.934,-1742.4381257861,-1752.21220597,-1762.287490474,-1621.619425453
gdb_128981,c1cnc-2n[nH]cnc12,3.99002,1.8017,1.24122,3.6738,76.2,-0.2269,-0.0754,0.1515,903.3778,0.094338,-411.818434,-411.812717,-411.811773,-411.84841,23.01,-1410.664077342,-1418.6309316061,-1425.741863594,-1319.355870261
gdb_100300,CCC(O)(CO)C(C)O,1.66361,1.43426,1.09278,1.9924,77.76,-0.254,0.063,0.317,1301.2891,0.202257,-462.560149,-462.54861,-462.547666,-462.596425,42.486,-2059.4581826221,-2072.657834437,-2085.698726475,-1905.712830041
gdb_110641,CCN1C2C3OC3C12C,2.40513,1.51307,1.14172,1.6336,79.66,-0.2142,0.0519,0.2662,1169.016,0.168358,-403.049564,-403.040668,-403.039724,-403.083106,34.101,-1864.151653953,-1876.344781332,-1887.606685355,-1728.951074849
gdb_49250,C1C=CC=CC(=C1)C=O,3.38533,1.24062,0.96767,3.4528,86.25,-0.2316,-0.0556,0.176,1193.8167,0.137287,-384.725879,-384.71823,-384.717286,-384.758005,29.465,-1810.3258144601,-1820.6364148391,-1830.119330847,-1694.6012321891
gdb_9671,CC1(CO)NC1CO,4.59666,1.07975,0.99669,2.2118,68.0,-0.2479,0.0572,0.3051,1207.7031,0.164192,-402.16286,-402.15342,-402.152475,-402.197478,33.857,-1702.4181118021,-1713.380066523,-1724.048974541,-1576.763827115
gdb_85750,CC1OC(C#C)C2OC12,3.14654,1.32909,1.12198,2.2132,74.28,-0.2559,0.0333,0.2891,1121.4413,0.134269,-421.771709,-421.763451,-421.762507,-421.804628,31.322,-1702.4086991671,-1712.3365190561,-1721.819435064,-1586.9257078611
gdb_54946,CC(=O)C1CC1(O)C#C,3.14903,1.08969,0.98478,3.3778,78.37,-0.2379,-0.0346,0.2034,1254.9362,0.132034,-421.799516,-421.790169,-421.789224,-421.833642,34.855,-1719.8578419301,-1729.102304518,-1738.584593017,-1605.132253987
gdb_34553,N#CC1=NC2CC3C2N13,4.32642,1.38394,1.2669,5.5302,71.49,-0.2718,-0.0707,0.201,969.1678,0.103276,-395.692204,-395.685886,-395.684942,-395.722974,24.9,-1480.057787616,-1488.536689224,-1496.240617217,-1382.870448714
gdb_123472,C(C1CO1)N1C=NC=N1,5.22,0.98902,0.87817,4.0045,70.07,-0.2605,0.0076,0.2681,1276.788,0.126449,-434.060382,-434.052738,-434.051794,-434.094772,27.056,-1574.074323541,-1583.497626194,-1592.387546197,-1465.531581775
gdb_123950,c1c2c(n[nH]1)OCCC2,3.4716,1.59018,1.1326,3.2092,73.84,-0.2107,0.027,0.2377,1040.429,0.140521,-418.039152,-418.032262,-418.031317,-418.070338,27.509,-1709.356478815,-1720.1421035071,-1729.624392006,-1592.4258242461
gdb_72429,OC12COC(C1)C(=O)C2,2.86009,1.60106,1.34107,2.8373,67.36,-0.2342,-0.0246,0.2096,975.5803,0.136688,-458.981611,-458.974233,-458.973289,-459.013134,29.576,-1697.4482405221,-1707.927640822,-1717.41055683,-1580.83322298
gdb_112789,CC1OC(CO)C1C=O,2.07732,1.26551,0.91761,2.0802,72.35,-0.2518,-0.0402,0.2116,1306.6769,0.157134,-460.146137,-460.136479,-460.135535,-460.182198,34.218,-1800.3471663421,-1811.17295161,-1821.841859628,-1673.20882287
gdb_118495,CCCC(OC)C1CO1,2.38164,0.9798,0.75431,2.4828,82.86,-0.2485,0.083,0.3315,1605.0695,0.203334,-425.395603,-425.384877,-425.383933,-425.432136,37.989,-2092.8799394711,-2106.5903836121,-2119.6312756501,-1939.551880375
gdb_123987,c1c2c(no1)OC=NC2,3.87336,1.65551,1.16808,2.7906,63.83,-0.2616,-0.0246,0.237,944.2015,0.092324,-452.741092,-452.73495,-452.734006,-452.771886,23.551,-1386.33053334,-1394.030696279,-1401.141628267,-1295.639795115
gdb_55948,CC(=N)OC1CC=CC1,3.66233,1.00286,0.92732,1.1509,81.57,-0.2376,0.0295,0.267,1353.4397,0.170948,-403.176313,-403.167252,-403.166308,-403.211185,33.244,-1943.687792194,-1955.777380588,-1967.039284611,-1809.32180006
gdb_20820,CCc1cnnnn1,5.03747,1.54734,1.30106,5.096,65.0,-0.254,-0.0886,0.1654,926.1995,0.106697,-374.854433,-374.847197,-374.846253,-374.886858,25.345,-1336.759204867,-1344.660798195,-1352.365353697,-1242.7439239601
gdb_65760,OC1(CC=O)CCC1=O,2.72549,1.3541,1.16586,3.5482,69.33,-0.2319,-0.0423,0.1896,1104.4422,0.132994,-458.977056,-458.968074,-458.96713,-459.011309,32.455,-1694.5899370271,-1704.062812891,-1713.545728899,-1579.688019055
gdb_103749,CCC1(C)CC1(O)CC,3.00418,0.99789,0.87595,1.246,89.8,-0.2484,0.0711,0.3195,1497.4286,0.225959,-389.489725,-389.478411,-389.477467,-389.525666,42.39,-2288.2755744181,-2303.3947762641,-2317.621660312,-2121.4610918941
gdb_36102,C#CCC12NC1C1OC21,3.78119,1.1564,1.05351,3.4158,73.49,-0.2242,0.0362,0.2605,1149.1757,0.122103,-400.601656,-400.593784,-400.59284,-400.634472,30.446,-1583.770592609,-1593.0520782281,-1601.941998231,-1474.8563655151
gdb_128866,c1nc(on1)C#CC#N,10.16367,0.69551,0.65097,2.7704,78.95,-0.3,-0.1121,0.1879,1530.3227,0.05523,-430.442218,-430.435242,-430.434297,-430.474594,23.939,-1187.1987098071,-1191.7098720081,-1197.041188472,-1117.505050231
gdb_105570,COC1(CCC1=O)C#C,1.95718,1.6046,1.31146,1.8944,75.57,-0.2303,-0.0368,0.1935,1088.5028,0.13236,-421.781438,-421.772016,-421.771072,-421.815794,34.03,-1708.5137342281,-1717.7111336411,-1727.194049649,-1593.9324733551
gdb_53113,CC#CC1C(O)CC1=O,2.6239,1.04727,0.83003,3.1415,79.54,-0.2291,-0.0203,0.2088,1417.6742,0.132592,-421.801895,-421.792048,-421.791104,-421.838781,34.138,-1721.3506858411,-1730.2813939291,-1739.7643099371,-1608.357022738
gdb_124937,CC1=C(C)C(=O)NN=N1,2.32673,1.86205,1.04771,1.9227,75.16,-0.2525,-0.0726,0.1798,1093.2532,0.123923,-434.091867,-434.083231,-434.082287,-434.126259,30.591,-1593.8314444061,-1602.6322581311,-1611.5221781341,-1485.2899576581
gdb_60191,CC(O)CC1NC1C#N,2.94753,0.92272,0.84571,5.1974,77.25,-0.2578,0.0043,0.2621,1435.7733,0.158857,-419.194994,-419.185594,-419.18465,-419.22974,34.594,-1806.806116479,-1817.7937990691,-1828.462707087,-1678.7384321781
gdb_57201,CC(=O)C(O)C1(O)CC1,2.66652,1.20647,1.12588,1.9455,71.84,-0.2425,-0.0296,0.2129,1202.7379,0.15646,-460.164611,-460.154954,-460.15401,-460.1992,35.907,-1811.9397676081,-1822.766180385,-1833.4350884031,-1683.8777308881
gdb_68730,NC12CC1(C#N)C1NC21,2.45941,1.66008,1.35158,4.682,75.57,-0.2281,0.0186,0.2466,990.9389,0.125875,-396.875857,-396.868178,-396.867233,-396.907845,30.027,-1594.959078079,-1604.361045426,-1613.25033792,-1485.165083367
gdb_42250,O=C(C#C)C1NC1C#C,2.92483,1.11983,0.99026,4.0859,77.51,-0.2549,-0.0655,0.1895,1210.3596,0.097729,-399.451009,-399.442127,-399.441183,-399.4854,31.928,-1489.5808642001,-1496.451460241,-1504.155388234,-1395.0259255531
gdb_53949,CC(=O)C(C)(O)C1CC1,2.34935,1.27556,1.16136,2.7014,78.57,-0.2363,-0.0093,0.227,1217.2056,0.17887,-424.233427,-424.222961,-424.222016,-424.269275,38.514,-1991.4556598011,-2003.5521507941,-2015.406423313,-1851.0687188121
gdb_73096,CC12CC(=O)NC1CO2,2.93909,1.45833,1.21857,3.7811,71.81,-0.2422,0.0308,0.2731,1063.6552,0.148368,-439.122725,-439.114727,-439.113783,-439.155396,30.789,-1773.727607053,-1784.7065045171,-1794.7824165301,-1651.09540571
gdb_49127,N=C1OC(=O)C(C=O)=C1,3.65368,1.26626,0.94036,3.6373,68.54,-0.2777,-0.1254,0.1523,1123.2084,0.077264,-472.681331,-472.673962,-472.673017,-472.713783,26.17,-1361.1009064861,-1367.142563138,-1373.659871612,-1278.188142316
gdb_112806,CCC1C(C)OC1CO,2.37215,1.1038,0.89387,2.8193,81.36,-0.2433,0.0686,0.312,1424.6737,0.204682,-425.413522,-425.403218,-425.402274,-425.449153,37.844,-2104.1242732421,-2118.099526181,-2131.140418219,-1950.2302010281
gdb_73410,CC12CCC3C4C(C13)N24,2.58625,2.28191,1.59512,1.617,80.29,-0.228,0.0852,0.3131,913.5491,0.1735,-365.969016,-365.962123,-365.961179,-365.99974,29.26,-1950.2829117841,-1963.7335671991,-1974.995471222,-1813.57003599
gdb_98334,CNC(=O)N(C)CC#C,3.75765,0.88172,0.77585,3.6791,80.3,-0.2344,0.0413,0.2757,1503.3802,0.15681,-419.20095,-419.190048,-419.189104,-419.237939,37.417,-1810.543560083,-1820.588724155,-1831.257632173,-1683.883378469
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_47440,O=C1COCC1N1CC1,3.03827,1.33074,0.97384,1.8692,72.51,-0.2395,-0.0294,0.2101,1192.4394,0.147506,-439.062221,-439.054055,-439.05311,-439.0956,30.284,-1735.7608025171,-1746.634278469,-1756.709562973,-1613.572877546
gdb_3544,O=C1C2C3CC1C23,5.75374,2.89442,2.49831,3.4736,56.91,-0.2361,0.0082,0.2444,564.8473,0.103171,-307.284294,-307.27919,-307.278246,-307.312957,20.284,-1341.265974505,-1349.618119295,-1356.730306301,-1254.993527149
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_41916,C1CC2OCC3C1C3O2,2.24924,2.17536,1.85677,1.994,72.26,-0.2295,0.0702,0.2997,883.5148,0.163595,-423.022051,-423.015367,-423.014423,-423.053036,27.573,-1859.157937331,-1871.8505618741,-1882.519469892,-1729.0903818471
gdb_109621,CN1C(CO)C1(C)C#N,2.67784,1.05387,0.98432,3.7948,77.72,-0.2469,0.0211,0.268,1301.6377,0.156807,-419.179299,-419.168938,-419.167994,-419.214765,36.599,-1796.9573627241,-1807.342009165,-1818.010917183,-1669.341484903
gdb_86341,CC1OC(C)C1N1CC1,2.20663,1.51246,1.03767,2.4675,82.85,-0.2372,0.0804,0.3176,1239.2671,0.192928,-404.305366,-404.295815,-404.294871,-404.340166,35.474,-2024.3270912571,-2037.886305729,-2050.334201762,-1876.544956703
gdb_107894,OCC12CN3C1C(O)C23,2.40414,1.66801,1.17079,2.1761,72.09,-0.2297,0.0599,0.2896,1069.1827,0.147048,-438.96784,-438.959581,-438.958637,-439.000737,31.485,-1676.5358755881,-1687.3509932031,-1697.426905216,-1554.045491279
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_4182,ON=C1CC2CCC12,4.83996,1.43892,1.2722,0.9635,72.07,-0.2382,0.007,0.2452,979.5217,0.14239,-363.794188,-363.786831,-363.785887,-363.826182,28.027,-1608.091586431,-1618.58416442,-1628.067707937,-1494.417703572
gdb_119453,OCCC12CC1C(=O)N2,4.59561,0.82718,0.76741,4.2216,73.25,-0.2455,0.0095,0.2549,1467.8776,0.14711,-439.072672,-439.06386,-439.062915,-439.106799,32.534,-1742.3188990761,-1752.787004214,-1762.862288718,-1620.6003508371
gdb_105916,OCC12C(O)C3C1OC23,2.45698,1.74368,1.23886,3.9183,67.61,-0.2342,0.0541,0.2883,1012.6221,0.134907,-458.852531,-458.844572,-458.843627,-458.884965,30.644,-1616.4493788021,-1626.5641963731,-1636.0464848721,-1500.406021959
gdb_2231,OC12CC1C=CC2,4.73868,2.80991,2.20635,1.3468,61.35,-0.2267,0.0207,0.2474,633.4838,0.125898,-308.509272,-308.503236,-308.502292,-308.538578,24.263,-1482.099074393,-1491.643486283,-1499.941665299,-1382.859153552
gdb_23073,CC1OC2C1CC2=NO,3.4963,1.08383,1.02231,2.0359,76.51,-0.244,-0.0068,0.2372,1231.5598,0.146607,-439.0075,-438.999095,-438.998151,-439.04081,31.892,-1701.4228825281,-1712.1463838291,-1722.222295842,-1579.1916594361
gdb_37795,C1C=CC2C3OC1OC23,2.59806,2.24778,1.69824,0.7878,72.21,-0.2233,0.0186,0.2418,854.1202,0.139017,-421.818232,-421.811957,-421.811013,-421.848595,26.239,-1731.6023003741,-1742.7744706101,-1752.2573866181,-1614.515396064
gdb_14976,COC1CC=CCO1,4.37993,1.54863,1.20846,1.4468,70.01,-0.2454,0.0218,0.2672,1009.921,0.154161,-384.940499,-384.932705,-384.931761,-384.97268,28.871,-1711.831374311,-1722.938283611,-1733.014823133,-1591.641437996
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_10148,CCOC(=NC)C=O,4.02863,1.16967,0.92204,1.9704,69.53,-0.2415,-0.0711,0.1704,1251.8423,0.13889,-401.007169,-400.997694,-400.996749,-401.042129,31.941,-1605.063227997,-1614.226114415,-1623.709030423,-1492.99451316
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_30394,CN=c1ccoc(n1)N,3.01829,1.3597,0.94327,4.1692,79.73,-0.2132,-0.0111,0.2021,1199.8429,0.125338,-434.105092,-434.096733,-434.095789,-434.13832,30.93,-1602.1302509311,-1611.104884649,-1619.994804652,-1492.858343707
gdb_34848,N#CC1C2CC=CC1N2,2.64786,1.64799,1.50756,3.1597,76.06,-0.2464,-0.003,0.2434,952.8092,0.139254,-380.860889,-380.853866,-380.852921,-380.892214,28.099,-1734.170694711,-1744.873488215,-1754.355776714,-1617.5832875651
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_31148,CNc1c(c[nH]c1O)N,1.99293,1.76414,0.99071,1.5059,75.45,-0.1628,0.0657,0.2286,1184.8908,0.148463,-435.276795,-435.26718,-435.266236,-435.310802,35.585,-1709.532808844,-1719.496396746,-1729.572308759,-1587.378769359
gdb_131821,c1nnnn1CCCO,5.69397,0.67771,0.657,4.6803,69.87,-0.2827,-0.016,0.2667,1665.7945,0.136756,-451.298833,-451.29009,-451.289146,-451.334156,30.103,-1574.757680842,-1584.3792763391,-1593.8621923471,-1459.8068171681
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_61144,CC(CC#N)C(=O)C#N,3.75101,0.87024,0.76207,0.9312,70.97,-0.3132,-0.1047,0.2085,1411.6113,0.110515,-416.84519,-416.835695,-416.834751,-416.880568,32.292,-1587.986198071,-1595.36005633,-1603.656980328,-1487.057023002
gdb_96603,C1COCOCCC1O,2.51292,1.37603,0.9989,0.9012,74.81,-0.2509,0.0782,0.329,1220.5914,0.184092,-461.3544,-461.3457,-461.344756,-461.387498,33.641,-1930.6914532951,-1943.8954976731,-1955.7503977011,-1788.322838884
gdb_110693,OCC1C2C=CC(=O)C12,2.85534,1.27265,1.17395,2.6714,74.45,-0.2384,-0.0524,0.186,1108.4849,0.136502,-421.83311,-421.825108,-421.824164,-421.86611,30.2,-1740.938379276,-1751.026841469,-1760.509757477,-1625.506216199
gdb_27371,Cc1[nH]c(cc(=O)n1)O,1.95787,1.87058,0.96237,6.9795,71.24,-0.2251,-0.0145,0.2107,1151.1382,0.113191,-454.018112,-454.009959,-454.009015,-454.050995,30.31,-1559.820456606,-1568.035804434,-1576.332728432,-1457.06962291
gdb_106473,CCC12CC(C1)OC2=O,2.5806,1.6335,1.26289,4.1302,74.41,-0.2592,0.0138,0.2731,1060.8583,0.160338,-423.053736,-423.045834,-423.044889,-423.086129,30.876,-1879.0405599961,-1890.9688785771,-1901.6371590861,-1749.8565371841
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_101651,CC(CC(O)CO)C=O,3.29783,0.70493,0.66626,2.8109,75.81,-0.2523,-0.0243,0.228,1740.1419,0.179234,-461.367582,-461.356735,-461.35579,-461.404599,38.364,-1938.9632769331,-1950.820059488,-1962.6743320071,-1799.053870293
gdb_14628,C(CC=O)COC=O,8.31682,0.61525,0.59859,2.8057,64.46,-0.2633,-0.0339,0.2294,1738.8714,0.127601,-420.905809,-420.896687,-420.895743,-420.941842,29.579,-1553.729854252,-1562.2256986031,-1571.116246115,-1449.072020705
gdb_66453,CC12C3C1C1(O)C3OC21,3.03895,1.69215,1.50461,0.5604,70.67,-0.2321,0.0688,0.3009,937.6957,0.135381,-421.742691,-421.735447,-421.734503,-421.773863,29.473,-1684.199643005,-1694.7637570201,-1704.2466730281,-1567.6203934761
gdb_28184,c1c[nH]c2c1nc(o2)N,5.32637,1.33358,1.06801,3.0258,70.24,-0.1799,0.0412,0.2211,1044.4153,0.104132,-432.901327,-432.894213,-432.893268,-432.932639,27.573,-1474.60849946,-1482.587276395,-1490.290576879,-1377.505246764
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_60637,CC(=O)C(O)C1CCO1,2.29387,1.40251,1.13491,1.7771,70.97,-0.2494,-0.0289,0.2205,1158.6787,0.157474,-460.161052,-460.151694,-460.15075,-460.195845,33.764,-1809.7064630771,-1820.720501045,-1831.389409063,-1681.772438193
gdb_67125,CC12C3CC1=CCOC23,2.46311,1.84032,1.61986,1.1745,81.24,-0.2263,-0.0161,0.2103,956.7638,0.160108,-385.814758,-385.807288,-385.806344,-385.84613,30.384,-1865.755566957,-1877.9555969351,-1888.624504953,-1736.1868811281
gdb_75742,CC1(C=CC(=O)N1C)C,2.44433,1.57704,1.21889,4.2214,81.69,-0.233,-0.024,0.2091,1110.5881,0.170246,-403.20731,-403.197993,-403.197049,-403.240848,35.111,-1963.138688667,-1975.067634757,-1986.32953878,-1827.935599527
gdb_95943,CC1COCC1(C)C=O,2.0348,1.52452,1.18808,3.5114,78.05,-0.2525,-0.0232,0.2293,1167.2765,0.181432,-424.243472,-424.233989,-424.233045,-424.278318,35.069,-1997.7589877061,-2010.472320046,-2022.327220074,-1856.743282699
gdb_39349,C1CC2OCC3NC23C1,2.68924,1.82275,1.33158,2.4884,77.94,-0.2354,0.0755,0.3109,1010.7336,0.17447,-403.14093,-403.133683,-403.132739,-403.172608,29.364,-1921.4846412471,-1934.7125309671,-1945.97443499,-1785.1143853671
gdb_18783,O=C1C2CC3CC1N23,3.84875,2.35001,1.91759,2.682,63.92,-0.2461,-0.0311,0.2149,723.8719,0.120862,-362.620283,-362.614441,-362.613497,-362.650112,23.278,-1499.3072537,-1508.9734023361,-1517.270953843,-1397.645775628
gdb_117424,CCOC(=O)CCC#C,5.62209,0.59549,0.54569,2.0048,79.35,-0.2619,0.0127,0.2746,2001.82,0.155672,-423.037344,-423.026691,-423.025747,-423.07525,36.451,-1868.7544324681,-1878.95647379,-1889.625381808,-1743.029866773
gdb_16311,CCC12CC1NC2=O,3.09796,1.94469,1.40412,3.4648,68.68,-0.2416,0.011,0.2526,921.6981,0.142392,-363.863053,-363.855357,-363.854413,-363.895187,28.818,-1651.304993716,-1661.5848461541,-1671.068389671,-1537.7189621171
gdb_54261,CC(=O)C1(CCCC1)O,2.83286,1.23971,1.11467,1.9464,78.19,-0.2329,-0.0135,0.2194,1212.4784,0.181425,-424.265143,-424.255469,-424.254525,-424.300538,35.858,-2011.3577352451,-2023.9512133661,-2035.806113394,-1870.686532679
gdb_61756,CN(CC=O)C(=O)C=O,3.32361,0.92567,0.78088,1.8082,69.26,-0.2569,-0.0864,0.1704,1401.855,0.12056,-475.050268,-475.040264,-475.03932,-475.087331,32.851,-1591.9269545911,-1599.869336004,-1608.759256007,-1485.165710876
gdb_46053,O=C1CCC(C1)C1CO1,3.59098,1.03891,0.89168,3.2997,75.29,-0.2381,-0.0141,0.224,1309.5186,0.159429,-423.038717,-423.030472,-423.029528,-423.072205,31.08,-1869.6160023251,-1881.3290853191,-1891.997993337,-1741.119101868
gdb_84926,CC1C=CCCCC1=O,2.12957,1.59345,1.08226,2.7922,84.82,-0.2329,-0.0088,0.2241,1197.6788,0.183706,-387.123982,-387.115079,-387.114135,-387.158082,33.699,-2059.4537900591,-2072.5317051281,-2084.386605156,-1918.2259870101
gdb_73697,CC12CCOC3C1CC23,2.6411,1.9334,1.33455,1.3911,81.72,-0.2363,0.0929,0.3292,1014.9061,0.185081,-387.050496,-387.043157,-387.042213,-387.081718,30.798,-2013.3406636851,-2027.4000028301,-2039.254902858,-1870.3068897341
gdb_83448,CC1N2CCC12CC#N,3.54515,1.11646,0.98873,4.5955,79.36,-0.2404,0.0328,0.2732,1243.9461,0.159467,-382.044924,-382.036166,-382.035221,-382.078598,32.713,-1849.311693612,-1860.702864489,-1871.371144998,-1720.827343335
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_23724,FC1=CNC(=N)C=N1,5.78536,1.56653,1.23273,1.6529,62.86,-0.2063,-0.0667,0.1396,871.5409,0.08554,-418.830987,-418.824836,-418.823892,-418.861364,23.529,-1237.757737446,-1244.563072551,-1251.081636043,-1155.967586877
gdb_12278,CC1OC(CO)C1C,2.90929,1.56696,1.27361,2.7841,70.48,-0.2436,0.07,0.3136,1052.2952,0.176228,-386.125976,-386.117001,-386.116057,-386.159749,32.966,-1827.87724119,-1840.020167849,-1851.282699381,-1695.315337431
gdb_683,O=C1CC2NC12,8.20591,3.53643,2.86085,3.691,46.97,-0.2405,-0.0181,0.2224,461.278,0.085259,-285.253877,-285.248957,-285.248013,-285.282045,18.256,-1077.422912856,-1084.112158796,-1090.038981301,-1006.344340917
gdb_122306,CCOCC12CCC1N2,3.8278,0.82056,0.75369,0.9221,83.85,-0.2463,0.0898,0.3361,1618.9216,0.193768,-404.302391,-404.292856,-404.291912,-404.337727,34.909,-2022.4602519821,-2036.029506598,-2048.477402631,-1875.014462252
gdb_45988,C1C=CC(=O)OCC1=O,3.38008,1.3285,1.03589,2.5902,68.79,-0.2569,-0.0639,0.1931,1093.2883,0.112692,-457.811498,-457.80384,-457.802896,-457.844247,28.403,-1591.043421919,-1599.570014211,-1607.866938209,-1488.568692183
gdb_89387,CC12CC(O)C(=O)C1O2,2.96389,1.42102,1.09638,3.381,68.57,-0.2463,-0.0394,0.2069,1107.6743,0.134528,-458.969603,-458.961223,-458.960279,-459.002656,31.603,-1689.9131124501,-1699.763748732,-1709.2466647401,-1574.258183678
gdb_80949,CC1C2OC1(C)C2C#N,2.51371,1.34051,1.21717,2.5679,77.01,-0.2602,0.0146,0.2748,1126.8562,0.14602,-401.907589,-401.898907,-401.897963,-401.940606,32.792,-1775.403683592,-1785.953992409,-1796.029904422,-1653.244624035
gdb_88060,CC1NC11COC1C=O,2.22212,1.42622,1.07166,1.3246,72.97,-0.245,-0.0388,0.2062,1178.4912,0.145486,-439.043235,-439.034189,-439.033244,-439.077664,32.355,-1723.846916643,-1734.1681846751,-1744.243469179,-1602.317876122
gdb_112272,CCN1C(CO)CC1=O,1.84901,1.60008,1.0926,5.1788,76.98,-0.234,0.0435,0.2775,1206.083,0.169767,-440.306887,-440.296912,-440.295968,-440.342792,35.243,-1888.9482995971,-1900.4637172561,-1911.725621279,-1754.974500588
gdb_9692,COC1CC1(O)CO,4.1235,1.24223,1.17041,2.4021,64.5,-0.2353,0.0655,0.3008,1087.756,0.151338,-422.036365,-422.02724,-422.026296,-422.070107,33.029,-1635.3122993421,-1645.5833666541,-1655.659906176,-1515.8458809041
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_65942,CC1(NCC11CO1)C#N,2.25866,1.50091,1.40919,4.1161,72.77,-0.2596,0.0144,0.274,1040.7998,0.135088,-417.972277,-417.963681,-417.962737,-418.005418,31.963,-1667.3918144401,-1677.1069087781,-1686.589824786,-1551.6879399661
gdb_119205,CCOC1(CC1O)C#C,1.8367,1.40694,0.93155,2.2712,79.38,-0.2402,0.0283,0.2685,1326.284,0.155286,-422.963374,-422.953298,-422.952354,-422.998498,37.071,-1822.3375917381,-1832.9017057531,-1843.570613771,-1694.867296005
gdb_133673,CC(C1CO1)C(F)(F)F,2.60887,1.21407,1.00801,0.3618,57.4,-0.2786,0.0862,0.3649,1165.974,0.119171,-569.379029,-569.37011,-569.369166,-569.413617,31.795,-1520.133649901,-1528.756878579,-1537.646798582,-1412.1330759111
gdb_63307,CC1(C)CC(=O)C2OC12,2.58267,1.50966,1.2444,3.0463,74.65,-0.2418,-0.0293,0.2126,1082.1856,0.158012,-423.04423,-423.035734,-423.03479,-423.076973,32.986,-1873.0754594421,-1884.6310376771,-1895.299945695,-1744.1110647801
gdb_111420,COC1C2NC2C1CO,2.12954,1.5861,1.05855,1.3145,75.58,-0.2267,0.0759,0.3026,1183.3836,0.170495,-440.213193,-440.204012,-440.203068,-440.247105,34.067,-1830.154471351,-1842.168131156,-1853.430035179,-1694.930046905
gdb_81080,OC1C2CC1(O2)C1CC1,2.83564,1.39254,1.14629,1.5318,75.72,-0.2331,0.0662,0.2993,1126.3193,0.158563,-422.939889,-422.931664,-422.93072,-422.972998,32.047,-1807.6005428731,-1819.3261760471,-1829.995084065,-1678.865816505
gdb_69353,OC12CC1C(O)(C2)C#C,2.88171,1.32839,1.09467,1.3912,74.75,-0.2537,0.0328,0.2866,1127.3292,0.132974,-421.749996,-421.741134,-421.74019,-421.782962,34.537,-1688.7835962501,-1698.332400703,-1707.815316711,-1573.3300978671
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_111744,OCC1C2OCC12C=O,3.14188,1.08259,0.92894,1.6747,70.86,-0.254,-0.0321,0.2218,1257.6941,0.13459,-458.916834,-458.908166,-458.907222,-458.950765,31.329,-1656.8000900291,-1666.470003719,-1675.952919727,-1541.696114159
gdb_103832,CCC1(C)CC1C(C)O,2.57402,1.02634,0.8592,1.3522,89.69,-0.251,0.0762,0.3272,1513.8101,0.226685,-389.488804,-389.477718,-389.476774,-389.524745,41.696,-2287.6976386291,-2302.9599125271,-2317.186796575,-2120.8831561051
gdb_59623,CC(O)C1COC(=N)C1,2.98533,1.12332,0.93751,4.3609,76.27,-0.2534,0.0328,0.2862,1302.1195,0.17118,-440.308394,-440.299266,-440.298322,-440.342678,34.201,-1889.8939556601,-1901.940873442,-1913.202777465,-1754.9029645621
gdb_126093,CC1OCC2=C1ON=N2,3.13431,1.29988,0.96275,2.4703,76.25,-0.2423,-0.0719,0.1705,1163.2102,0.111538,-453.942786,-453.934392,-453.933447,-453.976315,29.655,-1512.5527136721,-1520.616831831,-1528.91312832,-1410.2072507901
gdb_97593,OCC#CC(O)C1CN1,3.02947,0.71724,0.61452,0.916,77.94,-0.25,0.0204,0.2704,1788.8527,0.145827,-439.005532,-438.995282,-438.994338,-439.043016,35.358,-1700.1879448161,-1709.753692012,-1719.8296040251,-1580.57594429
gdb_36211,C#CCC1=CC2NC2C1,4.70635,0.95558,0.87592,1.3192,83.31,-0.2301,0.0109,0.2409,1333.0635,0.147901,-364.760081,-364.75194,-364.750996,-364.793181,31.563,-1819.5169387831,-1830.4073574781,-1840.483269491,-1697.6659861451
gdb_108384,CCC12COC1C2C#C,2.29532,1.38842,1.0806,2.1778,81.96,-0.2296,0.0478,0.2774,1205.2104,0.157243,-385.814126,-385.805047,-385.804103,-385.848063,34.074,-1865.358981269,-1876.5493492661,-1887.218257284,-1737.3998560251
gdb_59881,CC(C)NC(=O)C1CN1,3.93065,0.78386,0.76357,3.5963,82.16,-0.2493,0.0214,0.2707,1618.2482,0.182187,-420.425273,-420.415109,-420.414165,-420.462475,36.464,-1950.965641576,-1963.251012778,-1975.105912806,-1811.068157607
gdb_97147,CN=C1OCC2C(O)C12,3.11115,1.27797,1.18613,2.4836,75.17,-0.2458,0.0188,0.2646,1128.3137,0.148005,-439.079401,-439.070972,-439.070028,-439.112615,31.486,-1746.5414071371,-1757.249848222,-1767.325760235,-1624.249943181
gdb_23545,CCC1C2NC2C1=NO,2.12605,1.57861,1.00283,1.9723,79.74,-0.2307,0.0076,0.2383,1207.2773,0.158516,-419.115716,-419.106773,-419.105829,-419.149501,33.706,-1757.0584579771,-1768.33291218,-1779.0018201981,-1628.387737527
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_51911,O=COC=NCC1CN1,4.62251,0.66664,0.59968,4.2963,74.5,-0.264,-0.0225,0.2415,1775.0126,0.134828,-455.124753,-455.115638,-455.114694,-455.159789,31.554,-1626.396023961,-1635.784813619,-1645.267729627,-1511.62525537
gdb_58705,CC(O)C1(CCN1)C#N,1.90653,1.74858,1.13848,4.2264,75.34,-0.2445,0.0154,0.2599,1134.762,0.158503,-419.194456,-419.184965,-419.184021,-419.228431,35.205,-1806.4685166371,-1817.3990959081,-1828.068003926,-1677.9170228971
gdb_40340,C1CN1C12C3CC1CC23,3.41659,1.38216,1.29433,1.1108,83.46,-0.2252,0.088,0.3133,1076.1213,0.172499,-365.924014,-365.91662,-365.915676,-365.95596,29.962,-1922.043751766,-1935.1800251721,-1946.441929195,-1786.09769197
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_59343,CC(C)N1CC(C)C1=O,2.77606,1.1116,0.99547,3.3888,83.92,-0.2352,0.037,0.2722,1352.5692,0.192959,-404.386732,-404.376438,-404.375494,-404.422843,37.07,-2075.384988551,-2088.4779638361,-2100.925859869,-1928.425518296
gdb_51116,O=CCC12CC1N1CC21,4.13838,1.00073,0.94194,1.4229,76.07,-0.2263,-0.0242,0.2021,1267.8139,0.146325,-401.86267,-401.854522,-401.853578,-401.896421,30.667,-1747.216606821,-1758.102005444,-1768.177917457,-1625.51813887
gdb_9338,CCC(=O)CCOC,7.68889,0.73334,0.6836,1.4617,72.92,-0.2453,-0.01,0.2353,1680.1526,0.173579,-386.156382,-386.146039,-386.145095,-386.193304,34.518,-1846.9572798441,-1858.241774191,-1869.5043057231,-1716.371401926
gdb_84284,CC1N=C2OCC3C1C23,3.16143,1.66304,1.48757,3.2166,75.34,-0.2468,-0.0244,0.2224,954.0682,0.149312,-401.892683,-401.885727,-401.884783,-401.923766,28.406,-1766.050034438,-1777.683423789,-1787.759335802,-1642.677372475
gdb_90124,CN1CC23CCC(O2)C13,3.69742,1.40191,1.30596,2.2574,79.74,-0.207,0.0823,0.2893,1065.5824,0.172128,-403.07005,-403.062645,-403.061701,-403.101454,30.347,-1877.006803327,-1890.135546625,-1901.397450648,-1740.464609981
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_59544,CC(O)C1OC2C(O)C12,2.76071,1.20267,1.1709,2.236,70.74,-0.236,0.0549,0.2909,1169.4108,0.157619,-460.105973,-460.097004,-460.09606,-460.139536,34.204,-1775.1438948661,-1786.4020338351,-1797.0709418531,-1646.4380339121
gdb_6715,CC(C)CCOC=O,5.40268,0.74361,0.70662,4.2827,73.43,-0.2761,0.0105,0.2867,1620.8108,0.174726,-386.173091,-386.163255,-386.162311,-386.20904,33.935,-1857.4423277251,-1869.0449691351,-1880.307500667,-1726.2458835501
gdb_97157,CN=C1CC2NC2CO1,4.08266,1.1557,0.97011,3.1355,78.19,-0.2391,0.0312,0.2703,1236.6543,0.160864,-419.191383,-419.183044,-419.1821,-419.225036,31.213,-1804.54018148,-1816.193651119,-1826.862559137,-1675.786629842
gdb_113047,COC1CN(C1)CC#C,5.20087,0.74627,0.69854,1.9707,83.17,-0.2164,0.0435,0.2599,1643.6912,0.168298,-403.067196,-403.057391,-403.056447,-403.102526,35.286,-1875.215892641,-1886.838614339,-1898.100518362,-1741.1372996291
gdb_5875,CC(C)(C)OCC=O,4.10287,0.97625,0.96245,3.1413,72.32,-0.2532,-0.0238,0.2294,1309.5908,0.17199,-386.149455,-386.139216,-386.138272,-386.185667,35.847,-1842.610525001,-1853.960280284,-1865.222811816,-1711.5791156931
gdb_25963,CC(=O)Nc1ccco1,4.94663,0.9915,0.8303,2.9133,75.97,-0.1999,-0.0005,0.1995,1337.2015,0.124234,-437.949375,-437.940856,-437.939911,-437.984042,30.482,-1665.291541817,-1674.1664016041,-1683.055694098,-1557.28281021
gdb_63151,CC1(C)C2OCC2C1=O,2.31906,1.6751,1.3486,1.9803,75.25,-0.2404,-0.0268,0.2135,1047.4348,0.157743,-423.0145,-423.00571,-423.004766,-423.047788,32.868,-1854.4196168721,-1865.7907074611,-1876.4596154791,-1725.7972146151
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_54860,CC(=O)C1C=CC2CC12,3.2319,1.34553,1.09737,2.3491,80.61,-0.2289,-0.0132,0.2158,1148.6259,0.159013,-385.904949,-385.896553,-385.895609,-385.938762,31.816,-1922.351231176,-1933.97018782,-1944.639095838,-1794.314294816
gdb_82689,OC1C2CC3N2C13C#C,2.90597,1.59197,1.23348,1.449,76.11,-0.2462,0.0162,0.2624,1014.9066,0.123919,-400.65234,-400.644646,-400.643702,-400.68425,30.122,-1615.575258765,-1624.9684409861,-1633.858360989,-1506.0925085171
gdb_48537,O=CC12C3CN1C=NC23,3.17642,1.5507,1.51054,3.5111,69.99,-0.2456,-0.0411,0.2045,919.5341,0.113805,-416.758255,-416.751575,-416.750631,-416.789534,25.871,-1533.4337031561,-1542.57399925,-1550.870923248,-1429.9323686961
gdb_110574,CC12C(CO)C3C1CC23,3.15025,1.33316,1.10998,1.2488,83.3,-0.2612,0.0748,0.3359,1167.0786,0.182225,-387.013992,-387.005419,-387.004475,-387.046959,33.453,-1990.434075149,-2003.7190681881,-2015.573968216,-1848.4953044031
gdb_42152,C#CCC#CC(=O)C#C,3.17699,0.74362,0.6048,3.3177,82.49,-0.2719,-0.0825,0.1894,1706.8788,0.084898,-382.193065,-382.183529,-382.182584,-382.229624,32.626,-1476.665473962,-1482.237753882,-1489.348058361,-1390.464562632
gdb_36106,N#CCC12CC1C1CC21,3.5512,1.14207,1.03228,4.1228,79.13,-0.2252,0.0309,0.2561,1192.1271,0.148061,-364.755621,-364.747798,-364.746854,-364.788361,30.569,-1816.718248643,-1827.8082152,-1837.884127213,-1694.641392765
gdb_33733,C#CC12CC(O1)C1OC21,3.42139,1.57213,1.3298,3.1325,70.74,-0.2501,0.0082,0.2584,952.4308,0.111992,-420.519529,-420.512745,-420.511801,-420.550519,27.674,-1544.506099461,-1553.5817621281,-1561.878686126,-1441.1836050661
gdb_67169,CC12C3CN1C(=O)OC23,2.99211,1.61983,1.57131,4.9643,67.53,-0.2562,0.0091,0.2652,926.4087,0.125272,-437.874515,-437.867495,-437.866551,-437.905824,27.51,-1618.316218077,-1628.1317138551,-1637.0216338581,-1508.200311248
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_91522,CN1CC2CC12C(C)=O,2.49235,1.4919,1.15151,2.7903,80.72,-0.2182,-0.0138,0.2044,1147.4572,0.169104,-403.126429,-403.117169,-403.116225,-403.160532,34.415,-1912.385133238,-1924.3498473411,-1935.611751364,-1777.536586683
gdb_99454,COC(C#N)C#CC=O,3.2715,0.73024,0.61352,4.3218,74.61,-0.2846,-0.0824,0.2022,1715.0323,0.097332,-436.642252,-436.632377,-436.631433,-436.678921,31.948,-1472.911715124,-1479.1585672191,-1486.862495212,-1379.530218307
gdb_95491,CN1CCC=CC(=O)C1,2.16516,1.58243,0.97407,3.7003,83.86,-0.2186,-0.0482,0.1705,1232.4564,0.171816,-403.160433,-403.15177,-403.150826,-403.19419,32.658,-1933.7229492741,-1946.0622862501,-1957.324190273,-1798.657284605
gdb_115542,CCC1OCC1(O)C#N,2.75683,1.0899,1.02996,2.2768,73.27,-0.2691,0.0023,0.2714,1266.2473,0.145548,-439.075676,-439.066071,-439.065127,-439.110656,34.202,-1744.2039361121,-1754.1744266131,-1764.250338626,-1623.02065305
gdb_5340,C#Cc1cnccn1,6.05524,1.60911,1.27128,0.0375,73.11,-0.2552,-0.0642,0.191,877.5911,0.085425,-340.395789,-340.389547,-340.388602,-340.426168,23.373,-1346.849549587,-1353.599036391,-1360.116972374,-1265.5375608761
gdb_95288,CC1CCC2OCC12O,2.08018,1.79297,1.37167,0.5866,77.17,-0.249,0.0667,0.3157,1064.6846,0.183061,-424.228342,-424.219841,-424.218897,-424.260925,33.679,-1988.2647765361,-2001.594322714,-2013.4492227421,-1845.829018662
gdb_74110,NC1=CC(=O)C2CN2C1,2.48281,1.66983,1.10454,5.4245,78.43,-0.2214,-0.0257,0.1957,1080.9338,0.13801,-418.017347,-418.009642,-418.008698,-418.049311,30.436,-1695.67364507,-1705.947849927,-1715.430765935,-1579.231192503
gdb_103806,CCC1(C)CC1C(N)=O,2.556,1.10093,0.93551,3.3001,84.07,-0.2428,0.0281,0.2709,1381.6539,0.192824,-404.3872,-404.376699,-404.375755,-404.42257,38.916,-2075.6786627631,-2088.6417436851,-2101.089639718,-1928.2542083391
gdb_12833,CC12COC1=NCC2,3.12393,2.38138,1.75747,3.7495,67.91,-0.2447,0.0168,0.2615,802.7713,0.143731,-363.842381,-363.835497,-363.834553,-363.873035,26.945,-1638.333127668,-1649.122517414,-1658.606060931,-1523.818382749
gdb_49452,N=CN1C2C=CC1C2=O,3.50159,1.39076,1.2878,2.8397,73.09,-0.2423,-0.0127,0.2295,996.7348,0.113277,-416.77142,-416.76425,-416.763306,-416.803171,27.575,-1541.694859141,-1550.527675825,-1558.824599823,-1438.489708929
gdb_66369,C#CC1(CCCCC1)O,2.22723,1.37451,1.29871,1.2578,83.31,-0.2594,0.0365,0.2959,1149.9846,0.182703,-387.080669,-387.071704,-387.07076,-387.113606,35.764,-2032.2744927421,-2045.3135022531,-2057.168402281,-1890.3168967261
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_59231,CC(C)C1C(O)C2CN12,2.40166,1.47369,1.07617,2.0168,81.62,-0.2328,0.0613,0.2942,1209.9817,0.193376,-404.303364,-404.293807,-404.292863,-404.337357,36.425,-2023.0708182391,-2036.6262676571,-2049.07416369,-1874.7822839221
gdb_74521,CC1=NC2(CCC2)CO1,4.06902,1.10896,1.02342,0.9567,81.17,-0.2355,0.0287,0.2642,1253.9897,0.17162,-403.169624,-403.161063,-403.160119,-403.203596,32.03,-1939.490384493,-1951.8937273871,-1963.15563141,-1804.559634259
gdb_116347,OCC1OCCC2NC12,2.9574,1.32041,1.01387,3.4759,74.77,-0.2403,0.0653,0.3056,1198.1235,0.173323,-440.25862,-440.250445,-440.249501,-440.291416,31.872,-1858.6603226941,-1871.305256553,-1882.567160576,-1722.7355982041
gdb_13516,CC1COC1C(C)=O,2.96569,1.76217,1.44061,3.5664,67.67,-0.2344,-0.0197,0.2147,956.205,0.151701,-384.939611,-384.930808,-384.929863,-384.973721,30.888,-1711.2741463191,-1721.747899038,-1731.823811051,-1592.294674865
gdb_71009,CC12CC3(C1)OCC3C2,3.68874,1.41316,1.27409,1.9723,82.28,-0.2394,0.0813,0.3207,1072.443,0.184352,-387.03425,-387.026825,-387.025881,-387.065437,31.41,-2003.146152471,-2017.151525842,-2029.00642587,-1860.090415705
gdb_18570,CC1CC2=CCCC12,3.53431,1.87889,1.53793,0.4709,81.13,-0.2201,0.026,0.2462,920.3633,0.178828,-311.859821,-311.852498,-311.851554,-311.891056,29.273,-1934.214288821,-1947.3951153661,-1958.657646898,-1800.571814564
gdb_69773,CC12CC1C1CC1(C)C2,2.98087,1.33287,1.26353,0.0932,88.94,-0.2453,0.0924,0.3377,1166.8614,0.206559,-351.158311,-351.149689,-351.148745,-351.190743,35.202,-2217.3287793691,-2232.3607574641,-2245.401649502,-2061.9393532081
gdb_89310,CC1CC2(C)CC1(C)C2,2.50264,1.48128,1.15295,0.0501,92.65,-0.2776,0.0833,0.3609,1225.5196,0.229438,-352.370191,-352.360933,-352.359989,-352.403016,37.806,-2349.942766375,-2366.3527542341,-2380.579638282,-2181.428989479
gdb_8852,CN(C=N)C(=O)OC,4.77422,1.32106,1.04839,1.7763,65.83,-0.2481,0.0017,0.2498,1095.0799,0.129948,-417.102409,-417.093384,-417.09244,-417.136614,30.305,-1516.2230138131,-1524.7790990281,-1533.6696465401,-1410.0579036481
gdb_114701,COC1CC2CC2(C)O1,2.93582,1.30505,1.14837,0.5702,78.74,-0.2356,0.0884,0.324,1189.1196,0.182141,-424.223563,-424.214675,-424.213731,-424.256845,34.142,-1985.2659110251,-1998.35261122,-2010.207511248,-1843.2687819421
gdb_106505,CCC12CC(C1)OC=N2,3.29302,1.39963,1.23017,1.7317,78.34,-0.2465,0.0181,0.2646,1095.1412,0.172659,-403.154008,-403.146203,-403.145259,-403.186065,31.267,-1929.691203949,-1942.5689436471,-1953.83084767,-1793.5587739801
gdb_39603,C1CCC2N=COC2C1,3.20414,1.48955,1.08419,2.0193,78.12,-0.246,0.0184,0.2644,1117.5255,0.175483,-403.180398,-403.173345,-403.172401,-403.211627,29.01,-1946.2511664591,-1959.600792925,-1970.862696948,-1809.5991590381
gdb_76861,OC1C(O)C2C1C1CN21,3.23433,1.44169,1.20431,1.4479,70.13,-0.2259,0.0399,0.2658,1045.2421,0.148258,-438.995449,-438.98782,-438.986876,-439.027238,30.659,-1693.8607715691,-1705.071219854,-1715.147131867,-1570.6751072881
gdb_61453,CC(NC(C)=O)C1CN1,2.44829,1.15253,0.8847,3.957,80.07,-0.2318,0.027,0.2588,1393.9439,0.181632,-420.421709,-420.41136,-420.410415,-420.457946,36.901,-1948.7291995001,-1960.898481537,-1972.752754056,-1808.226169346
gdb_82350,OC1C2CC2NC1C#N,2.43289,1.66678,1.33243,5.0872,70.91,-0.234,0.0202,0.2542,1001.8975,0.137512,-417.990824,-417.982833,-417.981889,-418.023445,30.641,-1679.030223863,-1689.124961146,-1698.607877154,-1563.000044709
gdb_91491,CC1CC2CC11OCC21,2.44375,1.85327,1.45478,1.7704,82.13,-0.2357,0.0592,0.2949,1008.8702,0.184434,-386.983237,-386.975814,-386.97487,-387.014518,31.257,-1971.135035854,-1985.1416642431,-1996.996564271,-1828.1382849341
gdb_2838,COC1CC1C#N,3.66164,2.4522,1.66666,4.2202,58.79,-0.2631,0.0281,0.2912,749.3643,0.112858,-324.563745,-324.556558,-324.555614,-324.59507,25.27,-1367.677200806,-1375.610169584,-1383.315352595,-1276.081594603
gdb_38429,C1C2CC3(CCC=C3)C12,3.8618,1.26714,1.16279,0.3034,87.97,-0.2317,0.026,0.2576,1146.1423,0.184744,-349.937388,-349.929842,-349.928898,-349.969276,31.015,-2079.040228476,-2092.9703007671,-2104.825200795,-1936.680399191
gdb_54663,CC(=O)C1=NCC2CN12,3.37021,1.36521,1.04405,3.0008,74.25,-0.2468,-0.0637,0.1831,1140.3669,0.135978,-418.008135,-417.999953,-417.999009,-418.041652,29.947,-1689.893032162,-1699.867915226,-1709.350831234,-1574.425101072
gdb_25006,c1cc2n(c1)CC(=O)O2,5.00825,1.3582,1.07569,2.9678,68.92,-0.2097,-0.0202,0.1895,1029.91,0.103388,-436.749515,-436.742962,-436.742017,-436.78064,25.418,-1540.220212991,-1548.551649984,-1556.254950468,-1443.359806278
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
gdb_21715,C(c1c(onn1)N)N,3.56552,1.91404,1.30316,5.1498,61.62,-0.2168,-0.0097,0.2071,887.5045,0.108369,-412.017315,-412.009882,-412.008938,-412.048846,27.599,-1302.293273042,-1310.070619588,-1317.77517509,-1207.460975417
gdb_72472,CC12COC(C1)OC=N2,2.7385,1.89838,1.52547,1.7601,70.41,-0.2531,0.016,0.2691,925.7987,0.150195,-439.11317,-439.106083,-439.105139,-439.144244,28.77,-1767.7317585581,-1779.282316721,-1789.358228734,-1644.097425342
gdb_66615,OC12C3C1C1CC2CC31,2.80919,1.927,1.8424,1.2971,76.55,-0.2383,0.0787,0.317,870.9282,0.162558,-385.867086,-385.860804,-385.859859,-385.89715,27.992,-1898.591857909,-1911.5373685791,-1922.205649088,-1768.2023903081
gdb_95792,OC1CCCC(O)C1=O,2.19623,1.6414,1.00969,1.9842,71.35,-0.2707,-0.0377,0.233,1165.5113,0.159791,-460.201322,-460.192826,-460.191882,-460.234176,33.028,-1834.9762505071,-1846.5312012331,-1857.2001092511,-1705.825485672
gdb_127215,Cn1c(noc1=O)CO,3.0573,1.35168,0.99981,4.4685,63.25,-0.2531,-0.016,0.2372,1129.2441,0.112513,-491.099865,-491.091334,-491.09039,-491.133481,30.002,-1474.44534712,-1482.422869037,-1490.719793035,-1371.898453849
gdb_96314,CC1=CC(O)COCC1,2.25868,1.46838,1.05005,2.3697,81.03,-0.2361,0.0117,0.2477,1222.6255,0.183274,-424.228023,-424.219002,-424.218058,-424.261872,34.512,-1988.0646011651,-2001.067842663,-2012.922742691,-1846.423269685
gdb_38768,C1C2CC3CC3C=CC12,3.01356,1.54921,1.15713,0.3704,87.98,-0.2313,0.021,0.2523,1110.2454,0.185828,-349.940561,-349.933197,-349.932253,-349.971897,31.017,-2081.031314533,-2095.0755934621,-2106.93049349,-1938.3251002801
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_94372,CC1OCC11CC2CC12,2.93617,1.36678,1.19923,1.8805,81.56,-0.2394,0.0826,0.322,1136.471,0.182618,-387.043706,-387.035361,-387.034417,-387.076852,32.549,-2009.079877575,-2022.5079426661,-2034.362842694,-1867.25343094
gdb_118557,COC(CCO)CC=O,2.8582,0.75387,0.63957,2.1507,76.75,-0.2462,-0.0275,0.2187,1743.5198,0.178606,-461.351139,-461.339803,-461.338859,-461.389773,38.093,-1928.6451464461,-1940.1950771,-1952.049977128,-1789.7504218591
gdb_960,Cc1ccoc1C,3.54573,3.27791,1.74006,0.7256,63.61,-0.2067,0.0281,0.2348,722.7251,0.125018,-308.561061,-308.553987,-308.553043,-308.592172,25.395,-1514.597137994,-1523.4901955421,-1531.788374558,-1416.489870898
gdb_33293,C#CC#CC12CC1CC2,5.6479,0.72861,0.69289,1.5672,101.55,-0.2213,-0.0151,0.2062,1623.2528,0.134928,-347.477556,-347.469055,-347.468111,-347.510928,32.443,-1791.176749816,-1800.9533400361,-1810.436256044,-1676.490067431
gdb_47239,N=C1CC=CC=CCO1,2.63153,1.61878,1.12331,2.8088,82.79,-0.2307,-0.0311,0.1996,1090.608,0.149698,-401.954536,-401.946765,-401.945821,-401.986818,30.246,-1804.8633486151,-1815.9853181311,-1826.061230144,-1682.2430699431
gdb_105319,CNC1(CC2NC12)C#N,2.392,1.54567,1.17335,4.0378,76.18,-0.2328,0.0259,0.2587,1101.9312,0.148336,-398.080454,-398.071936,-398.070991,-398.113455,32.187,-1723.002917038,-1733.655509822,-1743.730794326,-1600.473627171
gdb_66247,CC1(OCCO1)C1CN1,2.5319,1.51888,1.30273,2.5433,73.89,-0.2397,0.0799,0.3196,1081.0331,0.171391,-440.261604,-440.252948,-440.252004,-440.295098,32.669,-1860.5328095501,-1872.8759115801,-1884.137815603,-1725.046086342
gdb_70875,CC12C3OC1(C)CC23O,2.49865,1.60891,1.37003,0.645,75.26,-0.2131,0.0737,0.2868,1044.9306,0.157016,-422.967698,-422.958912,-422.957968,-423.000393,34.085,-1825.0509406541,-1836.424541279,-1847.093449297,-1696.05642556
gdb_28793,c1cc2n(c1N)CCN2,3.06061,1.63647,1.0949,2.5207,79.66,-0.1651,0.0622,0.2274,1083.3589,0.151708,-398.152032,-398.144187,-398.143242,-398.184306,30.272,-1767.91875624,-1778.993662581,-1789.068947085,-1644.93326733
gdb_58892,CC(C)C12CC1OCO2,3.07843,1.29216,1.09018,1.0611,77.49,-0.2266,0.0829,0.3096,1198.9815,0.181623,-424.209307,-424.200309,-424.199365,-424.24288,34.449,-1976.3201427211,-1989.3378169261,-2001.192716954,-1834.5056187571
gdb_126529,CCCc1cnn(c1)C,5.16352,0.74078,0.6894,2.2111,87.25,-0.2252,0.0266,0.2518,1722.6782,0.183237,-383.303206,-383.293424,-383.29248,-383.339603,34.463,-2011.043353236,-2023.5690603851,-2035.423960413,-1870.8967481941
gdb_113229,COC1CC1(O)C1CC1,3.02149,1.08351,0.97664,1.6702,79.69,-0.2194,0.0715,0.2909,1323.1728,0.180541,-424.179406,-424.169807,-424.168863,-424.213919,36.199,-1957.556996112,-1970.1975374081,-1982.052437436,-1816.332330608
gdb_125262,Cc1cc(noc1=O)O,3.09552,1.42151,0.97999,4.2014,68.12,-0.2533,-0.0771,0.1762,1119.3087,0.100175,-473.845012,-473.837213,-473.836268,-473.877394,29.06,-1463.469587201,-1471.0185204711,-1478.7218209551,-1367.141935629
gdb_49663,O=CN1C2CC3CC3C12,2.82496,1.51554,1.44387,3.8678,75.57,-0.2439,0.0141,0.258,992.9414,0.149421,-401.934135,-401.926795,-401.925851,-401.966068,28.764,-1792.0615375061,-1803.4539634011,-1813.529875414,-1669.222258193
gdb_82590,CC1C2CC3C(O)C1C23,2.14195,2.02654,1.54175,1.3808,81.06,-0.2445,0.0685,0.3129,990.6329,0.184087,-387.050423,-387.042552,-387.041608,-387.082223,32.107,-2013.2948555281,-2027.0203598851,-2038.875259913,-1870.6237817791
gdb_51056,O=CCC12C3C4C(C13)N24,4.66905,1.09434,1.06445,3.053,71.59,-0.224,-0.0225,0.2015,1136.7666,0.12275,-400.628143,-400.620646,-400.619702,-400.661248,27.909,-1600.3914234921,-1609.9082249861,-1618.798144989,-1491.6585464991
gdb_113241,CCC1CC1(C)CC#C,4.29783,0.76655,0.72998,0.7251,92.56,-0.2571,0.0532,0.3102,1665.4012,0.202919,-351.120252,-351.109542,-351.108597,-351.155939,39.916,-2193.446414338,-2207.1681536411,-2220.20841817,-2040.099529972
gdb_33223,c1cc(oc1)OCCO,5.36815,0.82926,0.74137,1.2648,71.88,-0.2052,0.0259,0.2311,1489.6583,0.135729,-458.972786,-458.96417,-458.963226,-459.008383,30.928,-1691.9104735971,-1701.6130177551,-1711.095933763,-1577.851927721
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_30988,C(c1c(oc(=O)[nH]1)N)O,3.31763,1.19916,0.90675,4.4033,64.96,-0.1885,0.0294,0.218,1205.6691,0.113045,-491.125924,-491.117181,-491.116237,-491.15956,31.608,-1490.797604151,-1498.64209416,-1506.939018158,-1388.26326106
gdb_56842,OC(C#N)C1C2CC1O2,3.19881,1.13461,0.98022,2.592,69.08,-0.2561,0.0023,0.2583,1194.8576,0.123638,-437.807395,-437.799332,-437.798388,-437.840817,29.885,-1576.197813997,-1585.3588178881,-1594.248737891,-1467.4078336851
gdb_104515,CNC1(CC#N)CC1O,2.67251,1.17116,0.94612,1.8247,75.77,-0.2393,0.0269,0.2662,1267.5778,0.158381,-419.191735,-419.182116,-419.181171,-419.226471,35.364,-1804.761064648,-1815.611322767,-1826.279603276,-1676.687105257
gdb_115642,CCC1COC11CCC1,2.62759,1.20181,0.97956,1.6855,85.44,-0.2357,0.0753,0.311,1339.7428,0.205717,-388.272008,-388.262705,-388.261761,-388.306635,35.166,-2151.9988173791,-2166.602834336,-2179.643726374,-1997.7307498011
gdb_2140,CN1C=NCC1=N,4.09161,3.20294,1.83762,1.1166,60.23,-0.2214,-0.0032,0.2182,671.4364,0.115279,-320.782427,-320.775737,-320.774793,-320.813527,23.442,-1344.027014105,-1352.271227347,-1359.976410358,-1251.930028211
gdb_42809,O=C1C2CC1C(C2)C#C,3.92235,1.17802,1.14867,2.443,78.2,-0.2393,-0.0113,0.228,1104.4095,0.136517,-384.660099,-384.6525,-384.651555,-384.692154,29.924,-1769.0482724401,-1779.3902482691,-1788.872536768,-1653.27913703
gdb_79874,CC12C(O)C1C1CCC21,2.43016,1.66942,1.39171,1.2976,82.23,-0.2234,0.0703,0.2936,1058.3067,0.182784,-387.031971,-387.023631,-387.022687,-387.064131,33.678,-2001.71605946,-2015.1472620961,-2027.002162124,-1859.270888951
gdb_42330,C1CC1C(=O)C#CC#N,5.5951,0.65494,0.61429,4.468,85.62,-0.2874,-0.1032,0.1842,1722.7534,0.100058,-399.534679,-399.526077,-399.525132,-399.569242,29.873,-1542.08454223,-1549.130840791,-1556.834141275,-1447.637535131
gdb_88989,OC1CC1CC1CC1O,3.26529,0.84642,0.76141,2.1337,78.93,-0.2479,0.0795,0.3275,1548.8259,0.181203,-424.181497,-424.171824,-424.17088,-424.216775,36.288,-1958.869117431,-1971.4632230611,-1983.318123089,-1818.1244963121
gdb_15112,C#CCCOC1CC1,8.55021,0.76606,0.73644,0.9835,74.97,-0.2497,0.0541,0.3038,1524.8474,0.151484,-347.744465,-347.735573,-347.734629,-347.778834,31.85,-1725.494127768,-1735.912659695,-1745.989199217,-1606.9332048171
gdb_53078,CC#CC1=CCC2NC12,4.64304,0.85274,0.7574,1.4533,92.59,-0.2125,-0.0123,0.2002,1532.657,0.14807,-364.778107,-364.769466,-364.768522,-364.813282,31.599,-1830.828416017,-1841.4050802121,-1851.480992225,-1710.2795445541
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_121906,CC(C)C(O)CCCO,3.53917,0.61695,0.54803,2.7229,86.25,-0.2596,0.0717,0.3313,2081.1987,0.225975,-426.628993,-426.617056,-426.616112,-426.666868,42.779,-2238.9916450671,-2253.719281297,-2267.946165345,-2073.1347412771
gdb_54831,CC12CCC1C2C(N)=O,2.59842,1.36312,1.11239,3.2836,80.7,-0.2314,0.0293,0.2607,1183.6966,0.170958,-403.161927,-403.15278,-403.151836,-403.195864,34.776,-1934.6604477201,-1946.6960703401,-1957.957974363,-1799.7077346711
gdb_16826,CC1OC(=O)C2OC12,3.67066,2.10022,1.53675,4.3079,57.31,-0.2652,-0.0144,0.2508,808.6984,0.107324,-419.697521,-419.690865,-419.689921,-419.728355,24.91,-1423.3698795741,-1431.636055631,-1439.340611133,-1328.820588508
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_33917,N#CC12OC1C1COC21,4.13396,1.33035,1.20048,4.93,66.97,-0.2705,-0.0175,0.253,1003.0912,0.101124,-436.613721,-436.606907,-436.605963,-436.645066,26.096,-1455.008255845,-1463.175912989,-1470.879840982,-1358.285901112
gdb_37507,O1C2C3C1C1N=CN3C21,3.92004,2.10244,1.83021,1.1983,65.17,-0.2411,-0.0167,0.2244,754.0956,0.116784,-416.743653,-416.738546,-416.737602,-416.772865,22.348,-1524.270816738,-1534.3981844891,-1542.695108487,-1419.4724211751
gdb_21090,Cn1c(=O)cncn1,3.5516,2.42679,1.45475,1.8251,63.31,-0.2491,-0.0813,0.1678,794.1113,0.097195,-394.807853,-394.801174,-394.80023,-394.838952,24.006,-1319.800774142,-1327.163337239,-1334.274896736,-1231.690980434
gdb_46737,O=C1CCC2C3CN3C12,2.64277,1.81779,1.38267,3.7629,73.82,-0.2363,-0.0342,0.2021,968.776,0.149373,-401.920419,-401.913177,-401.912233,-401.952514,28.482,-1783.454624062,-1794.9085458391,-1804.984457852,-1660.717001207
gdb_21182,CNc1cnnn1C,3.49674,1.88639,1.24672,5.6396,67.99,-0.2112,0.019,0.2302,953.0854,0.131703,-376.093014,-376.085001,-376.084057,-376.12559,28.305,-1486.128309682,-1495.319434005,-1504.209981517,-1378.836820862
gdb_28890,Cc1c(c(ccn1)O)O,2.38868,1.81955,1.03954,2.4696,74.98,-0.2243,-0.0019,0.2224,1092.8817,0.124752,-437.956982,-437.948682,-437.947737,-437.989602,31.3,-1670.0650027801,-1679.077287038,-1687.966579532,-1560.77176025
gdb_66491,OC12C3C1C1(O)CN3C21,3.05092,1.77686,1.41793,1.0679,67.05,-0.2183,0.0651,0.2834,916.0915,0.124396,-437.774131,-437.767239,-437.766295,-437.804882,28.71,-1555.3243546211,-1565.220171551,-1574.110091554,-1444.8582977701
gdb_127839,CN=C1C=C(N)ON=N1,1.54282,1.10926,0.66264,3.1378,74.06,-0.2313,-0.0074,0.2239,1607.8145,0.106512,-450.183296,-450.171104,-450.17016,-450.225643,36.939,-1502.599793423,-1508.280004891,-1516.576928889,-1405.427514737
gdb_79620,OC1C2C3NC3C(=O)C12,2.43647,1.82941,1.47236,4.4284,68.37,-0.233,-0.0332,0.1998,930.6666,0.126116,-437.857181,-437.850385,-437.849441,-437.888323,27.647,-1607.4389770711,-1617.3950348651,-1626.284954868,-1497.2182762391
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_98732,OCC(=O)N1CC1C#N,3.06029,1.09413,0.91248,5.1218,67.87,-0.2772,-0.026,0.2512,1251.2773,0.111107,-453.940883,-453.931982,-453.931038,-453.975437,30.963,-1511.358564045,-1519.104535141,-1527.401459139,-1409.656297888
gdb_6292,CC(C)CN(C)C=O,3.83473,1.0782,0.99732,3.8558,76.64,-0.2393,0.0323,0.2716,1275.4958,0.186974,-366.298745,-366.288732,-366.287788,-366.334048,35.222,-1924.020405116,-1936.400530177,-1948.256057714,-1785.681025994
gdb_132802,c1cnc(c(c1F)O)N,2.41473,1.81944,1.03835,1.557,68.98,-0.2059,-0.0021,0.2039,1042.0624,0.10195,-478.034143,-478.026623,-478.025679,-478.065768,29.449,-1473.320223483,-1481.044231764,-1488.748159757,-1376.552688102
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_96620,CN=C(C(=O)N(C)C)N,2.72149,1.16871,0.84524,1.1371,81.74,-0.2323,-0.0189,0.2134,1398.3387,0.16941,-436.497965,-436.487148,-436.486204,-436.534521,37.77,-1847.97635446,-1858.962782032,-1870.224686055,-1714.050873644
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_74639,CC1=CC2N3CC2(C3)C1,4.19828,1.29519,1.19165,2.5129,86.02,-0.2136,0.0095,0.2231,1114.1423,0.172724,-365.920776,-365.913457,-365.912513,-365.952093,30.355,-1920.011877624,-1933.195214205,-1944.457118228,-1783.671114667
gdb_93617,OC1CCC(C#C)C1=O,2.63121,1.35482,1.06382,2.4324,73.84,-0.2503,-0.0372,0.2131,1149.8262,0.134764,-421.818153,-421.80951,-421.808566,-421.851919,32.52,-1731.5527271631,-1741.2389560871,-1750.721872095,-1616.60123598
gdb_128139,CNc1c(onc1O)N,2.00338,1.80329,1.00652,2.4557,68.55,-0.2089,0.027,0.2359,1144.6451,0.124867,-471.18784,-471.179028,-471.178084,-471.221409,32.488,-1517.3795129,-1526.069257532,-1534.959177535,-1408.065562573
gdb_122169,CCOCC1(C)CN1C,2.74898,0.91219,0.80098,1.974,87.68,-0.2208,0.0796,0.3004,1594.5491,0.214434,-405.516185,-405.505115,-405.504171,-405.552706,39.88,-2156.2752912141,-2170.658425003,-2184.292313046,-1996.202137877
gdb_63657,CC1(C)OC1CN1CC1,4.09759,0.83556,0.80102,1.7506,83.84,-0.2331,0.0907,0.3238,1553.7898,0.191863,-404.30462,-404.294667,-404.293723,-404.339871,36.775,-2023.8589695431,-2037.165925397,-2049.61382143,-1876.3598415481
gdb_55596,C(=N)NC(=O)NC(=N)N,5.01725,0.82202,0.71483,5.0474,73.23,-0.2276,-0.0164,0.2112,1509.2534,0.125021,-467.429646,-467.420171,-467.419227,-467.464913,33.756,-1508.239844315,-1516.512922971,-1525.402842974,-1399.631214104
gdb_112634,CCC1CC(N)=CC1=O,3.17938,1.113,0.86626,5.8148,85.16,-0.2134,-0.0092,0.2042,1360.638,0.171442,-403.206922,-403.197588,-403.196644,-403.241354,35.056,-1962.8952151751,-1974.8134936121,-1986.075397635,-1828.2531190811
gdb_26577,Cc1c(nc[nH]c1=O)C,2.33231,1.83447,1.04002,1.9622,78.62,-0.229,-0.0396,0.1895,1114.5937,0.136778,-418.095916,-418.087283,-418.086339,-418.129892,31.16,-1744.9763996911,-1754.6682761961,-1764.1511922041,-1629.796495232
gdb_65238,CC1(CO1)C1COC1=N,2.90572,1.23311,1.11166,0.7706,72.51,-0.2664,0.0187,0.2852,1157.398,0.146832,-439.062212,-439.053598,-439.052653,-439.096173,31.795,-1735.7551549361,-1746.3475068561,-1756.42279136,-1613.9324402031
gdb_33796,N#CC12CC(CNC1)N2,3.50041,1.38812,1.19309,5.0744,76.01,-0.2361,0.0208,0.2569,1054.345,0.151456,-398.113567,-398.10622,-398.105276,-398.14512,29.376,-1743.781622555,-1755.1690283781,-1765.244940391,-1620.3436996561
gdb_14095,CC1CC11OCC1O,3.13834,1.70979,1.49917,2.28,68.69,-0.2246,0.0625,0.2872,941.5167,0.152249,-384.900995,-384.892623,-384.891678,-384.933727,30.907,-1687.0422587751,-1697.7864678731,-1707.862379886,-1567.198079919
gdb_3220,OC1C2CC2C1O,3.6725,3.11095,2.26834,2.2301,55.6,-0.2554,0.0656,0.321,631.0059,0.125628,-345.616998,-345.610505,-345.609561,-345.647062,25.03,-1413.0222561641,-1422.279268932,-1430.577447948,-1314.0019634731
gdb_55524,CC(=N)NC(=O)C1CC1,4.37843,0.85154,0.7585,5.0742,80.32,-0.2431,-0.0119,0.2312,1534.5302,0.159323,-419.244557,-419.235162,-419.234217,-419.279489,34.089,-1837.907345046,-1848.898165181,-1859.56644569,-1709.956377419
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_114562,CCC1CC2CC12C#C,2.51505,1.20152,0.95551,0.7658,90.64,-0.2286,0.0405,0.2691,1332.7937,0.181398,-349.902615,-349.89334,-349.892396,-349.936496,35.772,-2057.2198580191,-2070.0649672491,-2081.919867277,-1916.110654171
gdb_120868,CC12CC1C(CCO)C2,4.65655,0.74536,0.70438,1.5139,86.64,-0.243,0.0816,0.3247,1686.1873,0.205003,-388.262537,-388.252684,-388.25174,-388.297479,37.006,-2146.0556796401,-2160.3145666471,-2173.355458685,-1991.9852773971
gdb_50365,O=CN1CC2COC2C1,3.24528,1.27633,1.17171,4.8415,72.76,-0.2442,0.0257,0.27,1101.4682,0.14982,-439.099407,-439.091786,-439.090842,-439.132297,28.483,-1759.095352191,-1770.3108205481,-1780.386732561,-1636.600575319
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_45233,O=C1CC2CC3CC2C13,3.18737,1.66132,1.47545,3.0702,78.13,-0.2299,-0.0133,0.2166,953.1767,0.163221,-385.91254,-385.906152,-385.905208,-385.943115,27.335,-1927.114651995,-1939.993646711,-1950.662554729,-1797.045841493
gdb_129954,c1c(c(no1)CC#N)N,3.17443,1.28962,0.99181,2.518,67.62,-0.2295,-0.0214,0.2081,1124.5062,0.101958,-432.868106,-432.860144,-432.8592,-432.901098,28.964,-1453.762022971,-1461.208672274,-1468.912600267,-1357.712985395
gdb_92369,CC1OC2CC1(C)CO2,2.36205,1.88918,1.3719,2.5397,76.6,-0.2457,0.0772,0.3229,1028.4323,0.18391,-424.246862,-424.238827,-424.237882,-424.27878,32.541,-1999.8862432161,-2013.5082085881,-2025.362481107,-1857.0331918571
gdb_59997,CC(O)CC(C)C1CC1,2.2897,1.03103,0.82836,1.3591,89.16,-0.2606,0.0718,0.3324,1545.6621,0.227104,-389.486596,-389.475714,-389.47477,-389.522416,40.897,-2286.3120987571,-2301.702384491,-2315.929268539,-2119.421687644
gdb_39469,C1C2CCCOC1C=C2,2.23754,2.04785,1.49148,1.4507,81.65,-0.2342,0.0141,0.2483,985.9926,0.186525,-387.103837,-387.096672,-387.095728,-387.1349,30.217,-2046.812621254,-2060.9811469651,-2072.836046993,-1903.6790733721
gdb_117600,CCOC(C)(C#C)C#C,2.04973,1.1951,0.98819,1.2315,84.39,-0.2622,0.0148,0.2769,1342.2741,0.153608,-385.806465,-385.795665,-385.79472,-385.842313,39.193,-1860.5516348201,-1870.662059828,-1881.330340337,-1733.791679275
gdb_34589,N#CC1=CCC2(CN2)C1,4.48355,0.99802,0.8825,5.1525,81.55,-0.2555,-0.0424,0.2131,1290.7586,0.137563,-380.875811,-380.867963,-380.867019,-380.908709,29.769,-1743.534384009,-1753.719482588,-1763.202398596,-1627.93404852
gdb_9133,CCC#CC(C)C#N,3.86462,0.89642,0.77092,4.1325,77.94,-0.2659,0.0209,0.2867,1496.202,0.14046,-326.7219,-326.712344,-326.7114,-326.75824,32.521,-1699.4060686021,-1708.519381809,-1718.002925326,-1588.7153635291
gdb_101769,CC(CO)CNC(N)=O,3.7909,0.67255,0.6077,2.7445,76.73,-0.2442,0.0566,0.3008,1833.5057,0.1814,-457.582285,-457.571226,-457.570281,-457.619922,39.238,-1912.8162319211,-1924.5393550591,-1936.3936275781,-1772.935690695
gdb_88827,CC1CN1C1COC1C,2.96747,1.16106,0.91823,2.747,82.95,-0.2292,0.0796,0.3087,1343.1592,0.193034,-404.299925,-404.290309,-404.289365,-404.335167,35.377,-2020.912814788,-2034.431241175,-2046.879137208,-1873.408039212
gdb_115812,COC1OCC2(O)CC12,4.04289,1.11359,0.98792,0.9433,72.09,-0.2554,0.0722,0.3275,1234.3001,0.158418,-460.141027,-460.132221,-460.131277,-460.17449,33.005,-1797.1405953521,-1808.501018288,-1819.169926306,-1668.371983498
gdb_31885,CCc1cnc(o1)C#N,3.89564,1.02132,0.84803,5.5507,77.72,-0.2594,-0.0599,0.1995,1323.3298,0.113332,-416.858,-416.849867,-416.848923,-416.891552,28.848,-1596.024588361,-1604.2531138781,-1612.5500378761,-1493.949581858
gdb_98093,CNC(=N)C(=O)C1CO1,4.30346,0.90835,0.79196,1.214,72.84,-0.2345,-0.0683,0.1662,1434.1376,0.134567,-455.131727,-455.122112,-455.121168,-455.167527,33.098,-1630.772271727,-1639.847306885,-1649.330222893,-1516.480920012
gdb_93046,CC1OC=NC2CNC12,2.53362,1.84478,1.25094,2.725,76.23,-0.2276,0.0294,0.257,1034.2092,0.162022,-419.200382,-419.192683,-419.191739,-419.232511,29.993,-1810.187134971,-1822.24221037,-1832.911118388,-1680.477259617
gdb_53678,CC#CCOCC#CC,4.64759,0.46563,0.42775,0.4424,92.16,-0.2427,0.0252,0.2679,2548.2413,0.154548,-385.82511,-385.81339,-385.812445,-385.866186,37.539,-1872.251540125,-1881.7846568531,-1892.452937362,-1748.7722016321
gdb_100755,CC(O)C(O)C(O)CO,2.4803,1.11265,0.8056,4.2811,71.59,-0.249,0.0386,0.2877,1425.2648,0.179905,-498.486909,-498.476169,-498.475225,-498.52265,39.647,-1877.1661906131,-1889.089489122,-1900.94438915,-1736.200058817
gdb_81582,CC1C2CC1C2C1CC1,3.28472,1.14861,0.99239,0.1968,90.02,-0.2681,0.0951,0.3632,1314.6135,0.207022,-351.086942,-351.078427,-351.077482,-351.120391,33.881,-2172.5440895481,-2187.6432111061,-2200.683475635,-2017.79284004
gdb_47991,N=C1CC(O1)C#CC=O,6.34917,0.62181,0.61281,1.4032,77.07,-0.2796,-0.0768,0.2028,1738.66,0.099266,-436.653576,-436.644988,-436.644044,-436.688596,29.294,-1480.01762704,-1487.072083218,-1494.776011211,-1385.601367882
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_29375,Cc1cc(oc1)CC#C,4.74453,0.87316,0.82839,1.1267,81.63,-0.2157,0.0186,0.2343,1431.4425,0.134605,-384.691088,-384.682192,-384.681248,-384.725445,32.502,-1788.494148841,-1798.022245497,-1807.505161505,-1674.169539149
gdb_66121,OC1(CCC2NC12)C#N,2.63658,1.50451,1.33231,2.7443,71.47,-0.2564,0.0126,0.269,1018.838,0.137186,-418.001252,-417.993276,-417.992332,-418.03354,30.868,-1685.5738877151,-1695.6780376331,-1705.160953641,-1569.3347480641
gdb_131495,OC1CC1N1C=CC=N1,3.93306,1.19059,1.02336,3.5291,75.79,-0.2271,0.0268,0.2539,1166.1734,0.137576,-417.99631,-417.988547,-417.987603,-418.029302,29.559,-1682.472738237,-1692.7105475721,-1702.19346358,-1566.675364922
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_115523,CC1(COC1CO)C#C,2.66802,1.07525,1.02641,2.2152,77.58,-0.2529,0.0379,0.2908,1278.3677,0.15687,-422.96652,-422.956805,-422.955861,-423.001332,35.742,-1824.3117350521,-1835.102379816,-1845.7712878341,-1696.645656511
gdb_41275,C1CC23CC4CC12CN34,2.89071,1.98776,1.82337,1.6901,81.61,-0.2083,0.074,0.2823,883.0686,0.174352,-365.919456,-365.913117,-365.912172,-365.949533,28.242,-1919.1835657441,-1932.9818611451,-1944.243137659,-1782.064691627
gdb_88342,OC1CC1C(=N)OC=O,4.14031,0.85837,0.80583,1.2073,69.48,-0.2508,-0.0365,0.2142,1403.6875,0.122706,-475.029181,-475.020581,-475.019637,-475.063296,31.324,-1578.694672308,-1587.518076357,-1596.40799636,-1470.083532061
gdb_92517,CC1NC2COC2C1=O,2.35049,1.73982,1.38441,3.4933,70.71,-0.2196,-0.0361,0.1835,1004.7716,0.148638,-439.073917,-439.065875,-439.064931,-439.106886,30.321,-1743.100147781,-1754.051434849,-1764.127346862,-1620.65494412
gdb_104373,CNC1(C)CCOC1=O,2.15727,1.55397,1.36409,4.2895,74.43,-0.2313,0.0141,0.2454,1094.3814,0.171227,-440.32275,-440.313565,-440.312621,-440.356334,34.362,-1898.902474864,-1910.913624633,-1922.175528656,-1763.472227466
gdb_66514,CC12C3C1C1=CCC3C21,4.15393,1.5626,1.43356,1.265,86.17,-0.1911,-0.0293,0.1618,973.3486,0.159696,-348.637429,-348.630428,-348.629484,-348.668184,29.553,-1891.155876259,-1903.6508354671,-1914.319743485,-1761.4560410491
gdb_109386,C1CC=CC(=CC1)CO,2.99787,1.13034,0.91622,1.2851,87.78,-0.214,-0.0079,0.2061,1337.0212,0.183791,-387.097706,-387.088759,-387.087815,-387.131321,34.167,-2042.9653635751,-2056.015668248,-2067.870568276,-1901.433218661
gdb_39915,C1OC11C=C2CN3C2C13,4.20919,1.49532,1.36472,1.6196,77.1,-0.2229,-0.0537,0.1692,945.9371,0.124551,-400.595243,-400.588705,-400.587761,-400.625936,26.85,-1579.746377392,-1589.8649600171,-1598.75488002,-1469.4999486911
gdb_54799,CC(=O)C1C2CN2C1=O,2.60293,1.5775,1.12643,2.0529,69.42,-0.2506,-0.0343,0.2163,1071.0152,0.122562,-437.882563,-437.874212,-437.873268,-437.916073,30.278,-1623.3664105091,-1632.3466918081,-1641.236611811,-1514.6316509891
gdb_67113,OC12C3CC11COC2C31,2.69191,2.0586,1.74929,0.8013,71.37,-0.232,0.0695,0.3015,853.4706,0.137249,-421.728477,-421.721857,-421.720912,-421.759,27.609,-1675.2802300791,-1686.23590971,-1695.718198209,-1558.2937272091
gdb_107436,COC12CC1CN1CC21,3.05756,1.43663,1.21548,1.9702,77.91,-0.2219,0.0792,0.301,1101.5411,0.171701,-403.093541,-403.085522,-403.084578,-403.125852,31.723,-1891.7476172461,-1904.4910700181,-1915.752974041,-1755.7745745631
gdb_69358,CC12CC(O)(C=O)C1N2,2.77804,1.40698,1.14796,2.9794,72.54,-0.2512,-0.0376,0.2136,1112.3767,0.145368,-439.05278,-439.043893,-439.042948,-439.08591,33.63,-1729.8364900481,-1740.2575320111,-1750.3328165151,-1607.492315336
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_5557,[NH3+]CC1=C([O-])C=CO1,3.85395,1.2598,0.95421,1.7817,68.66,-0.2442,-0.073,0.1712,1179.7745,0.115965,-399.817305,-399.80813,-399.807186,-399.851708,31.722,-1486.264479135,-1493.8385127651,-1502.136064272,-1387.217203557
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_45868,O=C1CC=CCC1C#N,1.97011,1.75193,1.33258,3.509,73.79,-0.2611,-0.0423,0.2188,1027.9225,0.125133,-400.793844,-400.785894,-400.78495,-400.826755,29.393,-1704.370292301,-1713.602832218,-1722.492752221,-1595.515678562
gdb_109462,OCC1C(=O)CC11CO1,2.60675,1.33423,0.97143,2.5872,68.81,-0.2561,-0.0413,0.2147,1189.6245,0.133937,-458.936838,-458.928293,-458.927349,-458.970427,31.678,-1669.3527800651,-1679.099877362,-1688.58279337,-1554.034196117
gdb_18602,OC1CC2CCOC12,3.22185,2.17687,1.7334,2.5283,66.54,-0.2386,0.0657,0.3043,821.1317,0.155718,-384.928602,-384.921581,-384.920637,-384.959822,27.478,-1704.3658997381,-1715.9578734951,-1726.034413017,-1583.572927274
gdb_105600,CNC1(CNC1=O)C=O,2.14513,1.52505,1.25809,3.7353,70.26,-0.2306,-0.0386,0.192,1081.1521,0.134867,-455.153667,-455.144355,-455.143411,-455.188151,32.774,-1644.539819187,-1653.8049895721,-1663.28790558,-1529.422665628
gdb_109298,CCC1=CCCC(C)C1,2.47908,1.09821,0.82898,0.1518,95.8,-0.2249,0.0342,0.259,1523.4798,0.229885,-352.393423,-352.383584,-352.38264,-352.428029,37.852,-2364.521055463,-2380.5664605931,-2394.793344641,-2197.124872096
gdb_88837,CC1OCC1C1CC1O,2.95773,1.09281,0.88243,3.0855,78.73,-0.2363,0.0751,0.3114,1356.6015,0.181596,-424.186915,-424.17744,-424.176496,-424.222356,34.918,-1962.2689611931,-1974.9873136051,-1986.842213633,-1821.6266240411
gdb_19716,O1C2C1C1OC2C=C1,3.65203,2.67062,2.59383,0.151,58.46,-0.2395,0.0036,0.2431,628.7976,0.109079,-382.487845,-382.482649,-382.481705,-382.516771,22.034,-1428.472155253,-1437.655121959,-1445.359677461,-1332.981600687
gdb_44971,O=C1OC2CNCC1O2,2.65426,1.85808,1.6371,4.2095,63.19,-0.2416,0.0091,0.2507,882.4287,0.127809,-475.057102,-475.050558,-475.049613,-475.087911,26.266,-1596.215351097,-1606.32891365,-1615.218206144,-1485.5296660961
gdb_30549,NC=[NH+]C1=COC(=O)[N-]1,4.88169,0.91456,0.77026,13.7973,86.09,-0.1544,-0.056,0.0984,1368.7978,0.100762,-470.015495,-470.006928,-470.005984,-470.04969,30.563,-1409.574094209,-1416.640473058,-1424.344401051,-1314.023926288
gdb_91533,CC1CC2CC12C1CC1,2.77855,1.28194,1.05306,0.3447,89.69,-0.2332,0.0915,0.3247,1265.6435,0.206249,-351.118573,-351.109655,-351.108711,-351.152345,35.098,-2192.3928267271,-2207.2390621581,-2220.279954196,-2037.8442626261
gdb_48743,O=CC12OC1C1CCC21,4.21202,1.24409,1.15503,3.7967,73.61,-0.2531,-0.0437,0.2095,1083.9507,0.135178,-421.769638,-421.762119,-421.761175,-421.80181,28.8,-1701.109128028,-1711.500677068,-1720.983593076,-1585.157387499
gdb_21432,N=C1OC=NOC1=O,3.3317,2.60488,1.4619,4.6465,52.11,-0.2926,-0.081,0.2116,745.8506,0.060182,-450.577594,-450.571381,-450.570436,-450.608552,22.038,-1051.248884957,-1056.237581507,-1061.56952548,-982.903114713
gdb_69557,CC12OC1C1(C)COC21,2.7374,1.56544,1.36363,2.8858,74.88,-0.2382,0.0585,0.2967,1046.8637,0.157555,-422.964356,-422.956065,-422.955121,-422.996671,32.271,-1822.9538055761,-1834.6380231561,-1845.306931174,-1693.7208370621
gdb_95324,OC1COC2CCC1O2,2.6789,1.76723,1.52418,2.5625,68.67,-0.2434,0.0731,0.3165,948.1185,0.162746,-460.178389,-460.171288,-460.170344,-460.209564,29.26,-1820.5855866101,-1833.015912391,-1843.684820409,-1690.381234164
gdb_9928,CC1C(C)C1(O)C#C,3.06292,1.52537,1.38491,1.1091,75.75,-0.2338,0.0355,0.2693,1010.9317,0.150355,-347.758724,-347.749304,-347.74836,-347.79211,34.666,-1734.441778599,-1744.5289857741,-1754.605525296,-1615.264014301
gdb_99968,CC(C)(C)C(C)(C)OC,2.12989,1.24801,1.19819,1.078,91.75,-0.2458,0.0746,0.3204,1322.3015,0.247779,-390.693679,-390.681581,-390.680637,-390.730477,45.772,-2415.91592509,-2432.320265368,-2447.733141426,-2236.268256007
gdb_16743,O=CC1CC2CC2O1,3.81408,1.74631,1.65566,2.0913,63.34,-0.2388,-0.0308,0.2081,837.4172,0.130596,-383.733009,-383.726074,-383.72513,-383.76447,26.156,-1581.972151815,-1591.8409858581,-1600.73153337,-1474.701370792
gdb_80647,OC1C2CC(O2)C1C=O,3.05313,1.55368,1.26998,3.8006,67.38,-0.2577,-0.0404,0.2173,999.3656,0.13596,-458.939594,-458.932035,-458.931091,-458.971948,29.074,-1671.0821948691,-1681.4480160401,-1690.930932048,-1554.9886373061
gdb_24640,c1ccnc(c1)C2CC2,4.33677,1.13563,0.96877,1.7045,86.86,-0.2377,-0.0162,0.2215,1232.2407,0.150736,-364.862531,-364.855206,-364.854262,-364.89471,28.721,-1883.805235833,-1895.2077018721,-1905.283613885,-1761.376347406
gdb_100927,COC(C=O)C(O)CO,2.11846,1.08096,0.85293,3.8679,68.95,-0.2489,-0.0398,0.2091,1408.7545,0.155515,-497.282307,-497.271705,-497.270761,-497.318965,36.637,-1749.1192141091,-1759.352003372,-1770.0209113901,-1622.099469838
gdb_47821,O=C1NCCCN2CC12,2.23509,1.93147,1.21592,3.0844,75.48,-0.2267,0.0213,0.248,1046.1516,0.162407,-419.214751,-419.207031,-419.206087,-419.246879,30.546,-1819.203811792,-1831.245709502,-1841.91461752,-1689.493308929
gdb_93407,CC1COC(=O)C=C1N,2.89015,1.353,0.95352,7.0203,77.39,-0.2238,-0.0158,0.208,1205.9359,0.148856,-439.142623,-439.134127,-439.133183,-439.175519,32.675,-1786.2137811351,-1796.880179117,-1806.95609113,-1663.722769317
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_42903,O=C1N2CC2C11CCC1,2.92222,1.54728,1.28264,3.8686,75.53,-0.2399,-0.0106,0.2294,1035.9316,0.148409,-401.916759,-401.909054,-401.90811,-401.949134,29.614,-1781.157941122,-1792.3213262321,-1802.397238245,-1658.596020787
gdb_51945,N=COCC(=O)C1CN1,5.1228,0.76907,0.72752,4.3901,72.93,-0.2591,-0.0422,0.217,1542.2778,0.135003,-455.120439,-455.111305,-455.110361,-455.155731,31.682,-1623.688950135,-1633.0658171221,-1642.54873313,-1509.078823848
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_70393,CC12NC1CC2(O)C#C,2.45521,1.51763,1.33319,2.2635,78.08,-0.2268,0.0304,0.2573,1056.7941,0.14509,-401.865435,-401.856335,-401.85539,-401.898564,35.005,-1748.951669206,-1759.2396792611,-1769.314963765,-1626.8628906571
gdb_71556,CC12OC3C1OC23C=O,2.75103,1.48357,1.37492,2.8673,66.71,-0.2457,-0.0469,0.1988,990.4893,0.108906,-457.653742,-457.645894,-457.64495,-457.686271,29.164,-1492.0501121151,-1500.457477697,-1508.754401695,-1389.437330399
gdb_16239,OC1CC=CC11CO1,3.00271,2.30851,1.48717,2.2033,66.56,-0.2408,0.0084,0.2492,846.1698,0.130481,-383.723411,-383.71618,-383.715236,-383.754959,27.617,-1575.9493204331,-1585.632411812,-1594.522959324,-1468.7331326931
gdb_90681,CC1CC2C1C2C(N)=O,3.55783,1.09315,1.01793,3.2337,80.49,-0.2336,0.0291,0.2627,1266.4419,0.171137,-403.158493,-403.149403,-403.148459,-403.192635,34.386,-1932.5055818141,-1944.5769724471,-1955.83887647,-1797.6815081101
gdb_2760,OC1CCC1C#C,3.70344,2.59658,1.83813,1.3838,62.46,-0.2532,0.039,0.2922,717.7369,0.124524,-308.472272,-308.465278,-308.464334,-308.502955,26.553,-1458.881241393,-1467.824499661,-1476.122678677,-1360.505400445
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_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_48942,O=CC12CC3CC(O1)C23,3.79141,1.45777,1.26229,2.8376,72.35,-0.2441,-0.0388,0.2053,1000.3243,0.136062,-421.784739,-421.777639,-421.776695,-421.816377,27.868,-1710.5851414371,-1721.2396167481,-1730.722532756,-1594.2983111021
gdb_32144,COc1cc(cnc1)N,3.72602,1.14352,0.88057,2.1902,81.33,-0.2065,-0.008,0.1985,1286.0414,0.137796,-418.056153,-418.047966,-418.047022,-418.088783,31.26,-1720.024759324,-1729.996504843,-1739.479420851,-1604.000227751
gdb_102189,COC(CC#N)C1CN1,2.43055,1.08768,0.81583,3.8671,76.34,-0.263,0.034,0.297,1405.1863,0.158381,-419.178957,-419.169235,-419.168291,-419.214384,34.205,-1796.7427546461,-1807.528379338,-1818.197287356,-1669.1024039741
gdb_51896,O=CCN=C1OC2CC12,6.88875,0.73178,0.70075,4.8841,73.98,-0.2433,-0.0194,0.2238,1560.306,0.122251,-437.851993,-437.843633,-437.842689,-437.886688,29.629,-1604.183460379,-1613.1580940971,-1622.0480141,-1496.192299024
gdb_113983,COC1CC1CCC#N,3.11075,0.75902,0.65476,4.5296,80.76,-0.2529,0.038,0.2908,1704.8196,0.169713,-403.139701,-403.129819,-403.128874,-403.17551,35.02,-1920.7134326861,-1932.2878361911,-1943.549112705,-1786.935416485
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_59263,CC(C)C1C2CCCC12,2.51691,1.2276,1.10558,0.2362,91.67,-0.2552,0.0754,0.3306,1304.2032,0.230258,-352.366737,-352.357144,-352.3562,-352.401356,36.928,-2347.775350289,-2363.9751226331,-2378.202006681,-2180.3873245391
gdb_54931,[O-]C(=O)C1CC([NH2+]1)C#C,4.85624,0.88028,0.82291,4.8489,71.56,-0.2534,0.002,0.2553,1356.6924,0.124231,-437.863907,-437.855475,-437.854531,-437.897861,30.871,-1611.6596026051,-1620.5890556751,-1629.478975678,-1503.203457081
gdb_3844,N=C1NN=NC=C1,6.05382,2.81934,1.92353,0.6776,56.73,-0.2393,-0.0749,0.1644,604.4605,0.081083,-335.591582,-335.586275,-335.585331,-335.620621,19.86,-1076.00850757,-1082.454280018,-1088.380475014,-1002.366561366
gdb_93854,CC1OCC(O)C1(C)O,2.21515,1.58916,1.1884,1.9869,73.88,-0.2433,0.0577,0.3011,1132.4961,0.180491,-461.366321,-461.356338,-461.355394,-461.400525,37.669,-1938.1719880841,-1950.5709384151,-1962.425838443,-1796.4973986271
gdb_84868,CC1C=CCC=CC=C1,2.3906,1.54687,1.07338,0.0601,91.74,-0.2301,-0.0043,0.2258,1197.3672,0.183661,-349.95988,-349.951394,-349.95045,-349.992566,33.726,-2093.154160904,-2106.4943747351,-2118.349274763,-1951.2950838011
gdb_77164,CC1C(OC1=O)C1CN1,2.9654,1.20576,0.98998,3.4239,72.0,-0.2557,0.0024,0.2581,1231.0936,0.147801,-439.087238,-439.078659,-439.077715,-439.121034,31.241,-1751.4591951701,-1762.073509905,-1772.149421918,-1629.532941452
gdb_7982,CC1CC(C)C(=O)N1,3.34317,1.66301,1.20901,3.7584,72.24,-0.2355,0.0373,0.2727,1037.4668,0.166365,-365.127497,-365.119206,-365.118262,-365.160086,31.111,-1816.9033637981,-1828.5869538691,-1839.256489396,-1690.2318870221
gdb_102656,CCC(CO)CC1CO1,2.0236,1.00331,0.71568,2.0073,82.72,-0.2603,0.0767,0.337,1631.6183,0.203743,-425.402078,-425.391309,-425.390365,-425.438873,38.485,-2096.9430602461,-2110.6265215,-2123.667413538,-1943.779408508
gdb_3631,O1C2C3C2C2C1C32,4.59499,4.58277,3.44438,1.3042,54.11,-0.2327,0.0888,0.3214,473.638,0.104154,-307.253245,-307.248943,-307.247999,-307.280943,18.428,-1321.782447564,-1330.637854572,-1337.750041578,-1234.904454023
gdb_132880,c1c(nc(c(=O)[nH]1)N)F,3.21425,1.4112,0.98065,0.8024,66.72,-0.2015,-0.0389,0.1625,1071.2777,0.090246,-494.101345,-494.093729,-494.092785,-494.133688,28.483,-1366.885911957,-1373.660499121,-1380.771431109,-1276.946302005
gdb_79118,CC1C2C3NC(=O)C2C13,5.08636,1.19518,1.10183,3.9126,76.11,-0.2369,0.0157,0.2526,1119.8932,0.149615,-401.93837,-401.931162,-401.930218,-401.96971,29.125,-1794.7190381211,-1806.194295204,-1816.270207217,-1671.5076459711
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_54250,CC1(CNC=[NH+]1)C([O-])=O,2.54315,1.45113,1.37915,5.35,68.95,-0.2352,0.0036,0.2388,1026.5645,0.137037,-455.200249,-455.191899,-455.190955,-455.233377,31.106,-1673.770443425,-1683.639277468,-1693.122193476,-1557.8023876621
gdb_67053,CC12C3CC1(C3)NC2=O,2.87057,1.72128,1.43078,3.1916,77.28,-0.2402,0.0018,0.2421,964.5893,0.147827,-401.849028,-401.841569,-401.840625,-401.880478,30.331,-1738.656129043,-1749.9738813671,-1760.04979338,-1615.5137628831
gdb_43634,C1CC(C1)N2CC(=O)C2,5.44538,0.85126,0.76575,2.6423,80.99,-0.2286,-0.0229,0.2057,1479.3536,0.170404,-403.1252,-403.116685,-403.115741,-403.159098,31.996,-1911.613924677,-1924.0461329851,-1935.308037008,-1776.636738777
gdb_99781,CCC(C(C)O)N1CC1,1.86217,1.39352,0.87303,1.1761,85.77,-0.2332,0.0696,0.3027,1417.586,0.215527,-405.516307,-405.50564,-405.504696,-405.551928,39.849,-2156.3518473121,-2170.9878672281,-2184.6217552711,-1995.713935875
gdb_65629,OC1(CC2CCC12)C#C,3.29071,1.27213,1.15382,1.0092,81.32,-0.2532,0.0301,0.2833,1136.2052,0.158064,-385.825003,-385.816361,-385.815417,-385.858134,33.742,-1872.184396662,-1883.6489860921,-1894.31789411,-1743.719499164
gdb_118667,CCCC(OCC)C=O,1.61487,1.00795,0.65436,2.1566,84.54,-0.2414,-0.0282,0.2133,1793.3417,0.201754,-425.438287,-425.426799,-425.425855,-425.476503,39.471,-2119.6645336271,-2132.8968159101,-2145.9377079481,-1967.392572178
gdb_52148,O=CCOC1C2CC1O2,6.04409,0.7242,0.71442,1.0589,69.88,-0.2486,-0.0352,0.2134,1550.6559,0.133286,-458.878051,-458.869604,-458.86866,-458.912905,29.921,-1632.4634084821,-1642.272001661,-1651.754917669,-1517.9386234191
gdb_23859,c1(=O)c(nonn1)F,3.39755,2.48443,1.43506,0.8374,46.19,-0.2891,-0.1306,0.1584,720.7683,0.033974,-490.580575,-490.574503,-490.573559,-490.611321,21.297,-807.95548804,-811.254930362,-815.401509834,-752.626764492
gdb_18306,O=C1C=CC2COC12,3.7196,2.28032,1.61381,4.5455,63.52,-0.2346,-0.0582,0.1764,770.5043,0.108873,-382.543557,-382.537414,-382.53647,-382.573977,23.259,-1463.4319366611,-1472.020652344,-1479.725207846,-1368.8788805411
gdb_46231,O=C1CCC11OC1C#C,2.78871,1.37498,1.09189,3.1571,73.87,-0.2477,-0.0458,0.2018,1112.3641,0.109517,-420.569781,-420.561425,-420.560481,-420.603135,30.757,-1576.039681729,-1584.128900248,-1592.425824246,-1474.20061861
gdb_96328,CC1CCCCC(O)C1,1.90233,1.42291,0.88779,1.4753,88.41,-0.2583,0.0757,0.334,1403.8729,0.23076,-389.511676,-389.502051,-389.501107,-389.545607,37.828,-2302.0500244771,-2318.2290890241,-2332.455973072,-2133.9742488631
gdb_82781,CC1C2OC3C4C3C2C14,3.03936,1.88654,1.74936,1.3784,76.38,-0.2241,0.0834,0.3075,887.6364,0.161651,-385.844526,-385.837932,-385.836988,-385.875155,27.933,-1884.435254869,-1897.184982731,-1907.853890749,-1754.400329853
gdb_28917,c1cc(c(c(c1)O)N)O,2.30026,1.84537,1.02945,2.8389,75.17,-0.2078,0.0103,0.2182,1090.3183,0.126067,-437.955019,-437.94692,-437.945976,-437.987827,31.185,-1668.833202613,-1677.97161618,-1686.861536183,-1559.657931775
gdb_58884,CC(O)C12CC1OC=N2,3.2951,1.33788,1.12186,1.2433,71.02,-0.243,0.0133,0.2563,1110.1789,0.147334,-439.079576,-439.071197,-439.070252,-439.112545,31.94,-1746.651221212,-1757.391037747,-1767.466322251,-1624.206017551
gdb_21910,c1c(onc1O)C=O,7.79499,1.29081,1.10743,3.7112,56.94,-0.2749,-0.0853,0.1896,956.1944,0.071939,-434.536296,-434.529783,-434.528839,-434.567223,23.347,-1173.938189619,-1179.627813722,-1185.553381209,-1099.195592629
gdb_109343,CCC1=CCOC2CC12,2.90676,1.26446,0.98698,1.4389,85.18,-0.2271,0.0181,0.2452,1272.1545,0.183283,-387.083236,-387.074582,-387.073637,-387.116834,33.225,-2033.885308345,-2047.1194731551,-2058.973745674,-1892.342495778
gdb_59814,CC(C)N=COC(=O)C,4.43573,0.61804,0.61694,0.4846,82.79,-0.2598,-0.0176,0.2422,1935.6131,0.166931,-440.333789,-440.322977,-440.322033,-440.371056,37.299,-1905.8295467151,-1916.819739341,-1928.081643364,-1772.710414964
gdb_97544,CC(O)(C=O)C#CCO,2.76835,0.76431,0.71905,1.7982,75.28,-0.2526,-0.0396,0.2129,1634.047,0.130793,-458.927278,-458.916305,-458.915361,-458.964999,37.138,-1663.3537940251,-1671.5772994701,-1681.0602154781,-1550.628077265
gdb_115766,CCC1CCC1NC=O,2.63408,0.954,0.79383,3.6644,84.64,-0.2466,0.0309,0.2776,1528.9057,0.194322,-404.372588,-404.362757,-404.361813,-404.408307,35.821,-2066.5095012551,-2079.8930132071,-2092.34090924,-1919.3040474721
gdb_121320,CCOC1CCOC1=N,2.66704,1.16491,0.95442,2.0321,77.36,-0.2498,0.0185,0.2683,1322.3989,0.171361,-440.301619,-440.292488,-440.291544,-440.336228,33.2,-1885.6425821851,-1897.6876174401,-1908.949521463,-1750.8555315121
gdb_10202,COCC(OC)C#N,3.37492,1.32187,1.00979,2.4085,65.56,-0.2666,0.0114,0.278,1165.4012,0.13962,-400.980435,-400.970778,-400.969834,-401.015739,31.929,-1588.2874023911,-1597.3360821711,-1606.819625688,-1476.43455065
gdb_127591,Cn1ncc(n1)CCO,4.8436,0.78505,0.71809,1.7984,75.75,-0.2466,-0.0019,0.2447,1572.5538,0.148558,-435.271122,-435.261852,-435.260907,-435.306941,31.925,-1705.972950287,-1716.153028794,-1726.228313298,-1584.95595711
gdb_52322,C1COC(O1)CCC=O,5.6472,0.6766,0.63206,3.8686,73.53,-0.2488,-0.0191,0.2297,1726.197,0.158133,-460.172803,-460.163474,-460.16253,-460.20917,31.856,-1817.0803213361,-1828.1125570651,-1838.7814650831,-1690.133995618
gdb_74010,CC1=C2CCC2C(=O)N1,2.21009,1.84128,1.0814,3.524,80.78,-0.2012,0.0005,0.2017,1116.2078,0.148646,-401.971208,-401.96313,-401.962185,-402.003733,30.962,-1815.3251786631,-1826.2545029161,-1836.32978742,-1692.8573846781
gdb_78665,CC1C2C3C1C(O)C23C,2.6271,1.53553,1.1987,1.2497,82.65,-0.2395,0.0796,0.3191,1134.6273,0.181948,-387.049474,-387.040723,-387.039779,-387.08211,34.542,-2012.699349487,-2025.8726459241,-2037.727545952,-1870.5528732621
gdb_99905,CNC(C)(C#N)C1CC1,2.26843,1.30738,1.04852,3.2146,82.96,-0.2435,0.0379,0.2814,1264.4059,0.181476,-383.258721,-383.248525,-383.247581,-383.294321,37.405,-1983.128615371,-1995.394533794,-2007.249433822,-1842.4818856561
gdb_42238,O=C(C#C)C1CC(=O)O1,2.89592,1.28163,1.0152,1.7378,65.03,-0.284,-0.0832,0.2008,1116.9774,0.08686,-456.558276,-456.550062,-456.549118,-456.592268,28.846,-1432.4869578351,-1438.8875496351,-1445.998481623,-1344.1631835581
gdb_57177,CC(=O)N(C)C(=O)C=O,2.76912,1.25494,0.93105,4.2689,68.28,-0.2477,-0.0909,0.1568,1229.6275,0.120694,-475.065371,-475.055558,-475.054614,-475.101078,33.391,-1601.4042230181,-1609.46645865,-1618.356378653,-1493.792077099
gdb_98251,COC(=O)C(O)C(N)=O,2.61037,1.23731,0.94146,5.401,62.56,-0.268,-0.0104,0.2576,1234.1049,0.122217,-512.219562,-512.209807,-512.208863,-512.254906,34.068,-1561.4846104741,-1569.582614119,-1578.472534122,-1453.3886551161
gdb_29122,Cc1cc(coc1=O)N,3.03491,1.38482,0.95793,5.0863,77.43,-0.2051,-0.0474,0.1578,1178.0301,0.124591,-437.94661,-437.938286,-437.937341,-437.979331,31.348,-1663.5564794321,-1672.5537034741,-1681.4429959681,-1554.326615311
gdb_16904,CC1CC2OC2CO1,3.8729,1.83168,1.42474,2.3848,67.46,-0.2541,0.0854,0.3395,908.9295,0.154758,-384.931615,-384.924425,-384.92348,-384.962836,27.927,-1706.2565843551,-1717.742509091,-1727.818421104,-1585.4642394
gdb_113782,CCC1CC1C1(C)CC1,2.78597,0.98012,0.92983,0.0051,93.0,-0.2416,0.085,0.3266,1477.279,0.228142,-352.335202,-352.324998,-352.324053,-352.370582,39.14,-2327.986853974,-2343.8032183191,-2358.029474858,-2161.0763625731
gdb_125718,CC1=NOC(=N)NC1=O,3.19826,1.46286,1.00998,1.0189,68.98,-0.2653,-0.0752,0.1901,1098.1738,0.100786,-470.023221,-470.015301,-470.014357,-470.056022,29.024,-1414.422228743,-1421.894605915,-1429.598533908,-1317.997313276
gdb_38920,C1C2OC22C=CCCC12,3.09182,1.6729,1.21199,2.0922,81.76,-0.2227,0.0047,0.2274,1037.67,0.161395,-385.872086,-385.86502,-385.864076,-385.903272,29.219,-1901.7294029091,-1914.182946523,-1924.851854541,-1772.044000406
gdb_83029,CC1C2CC=C(C=O)C12,2.63111,1.35928,1.14047,3.4023,83.44,-0.2439,-0.0543,0.1896,1151.4599,0.159518,-385.908014,-385.899746,-385.898802,-385.940888,31.552,-1924.274546261,-1935.9738240571,-1946.642732075,-1795.64837895
gdb_10129,CCN=C(C#N)NC,2.30521,1.62752,1.01425,2.8932,75.17,-0.2398,-0.0366,0.2032,1172.7357,0.14092,-360.059585,-360.049983,-360.049039,-360.094528,32.63,-1613.755482665,-1622.83867544,-1632.322218957,-1501.571933681
gdb_121866,CC(CCCO)C(N)=O,3.45556,0.62246,0.59418,2.9009,79.61,-0.2407,0.0362,0.2769,1928.2279,0.19196,-441.521496,-441.509848,-441.508904,-441.560203,40.091,-2023.2747586641,-2035.517459254,-2047.965355287,-1877.6882781011
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_120019,COCC1C(C)CC1=O,2.4555,1.1895,0.90017,2.5071,79.52,-0.2416,-0.022,0.2197,1361.8433,0.180207,-424.223762,-424.21373,-424.212785,-424.259452,35.967,-1985.3907853161,-1997.759615215,-2009.613887734,-1844.9046979051
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_3888,c1(noc(=O)o1)N,7.58566,2.36214,1.8039,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,-412.528245,-412.522716,-412.521772,-412.557489,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999
gdb_102529,CCC(CC)C(C)C=O,2.06041,1.1305,0.81676,2.6999,89.36,-0.2439,-0.0175,0.2264,1524.2394,0.226005,-389.512412,-389.5008,-389.499856,-389.549871,41.51,-2302.511871101,-2317.4440752651,-2331.670959313,-2136.6499472391
gdb_36125,N#CCC12CC=CC1O2,4.1208,1.13726,1.00589,4.6759,72.78,-0.2604,-0.0129,0.2475,1160.4595,0.124525,-400.7519,-400.744218,-400.743274,-400.7846,29.016,-1678.050054805,-1687.450767134,-1696.340687137,-1569.063036667
gdb_43655,N=C1OC(CC1=O)C#N,2.89673,1.3095,1.06366,3.8827,65.13,-0.2791,-0.0901,0.189,1089.5968,0.089192,-452.774391,-452.766708,-452.765764,-452.807744,27.443,-1407.225955531,-1413.9591271011,-1421.070059089,-1318.1410128371
gdb_66619,CC12C3C1C1CC3C21C,2.60761,1.90646,1.45358,0.3853,85.97,-0.2241,0.094,0.3181,1006.9358,0.182923,-349.897897,-349.89003,-349.889086,-349.929573,32.206,-2054.259270557,-2067.9879124591,-2079.842812487,-1911.7664093641
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_63683,CC1(C)NC1COC=O,3.97315,0.76123,0.74145,5.0874,77.56,-0.2576,0.0145,0.2721,1603.2696,0.16873,-440.288511,-440.278445,-440.277501,-440.324353,35.848,-1877.4171942131,-1888.875508553,-1900.137412576,-1743.403862137
gdb_119678,OCCC12OC3C1OC23,3.99792,1.01407,0.92722,1.3567,67.95,-0.2454,0.0508,0.2962,1265.2668,0.133634,-458.835476,-458.827334,-458.826389,-458.868913,30.341,-1605.7472128071,-1615.7471962311,-1625.2294847301,-1490.3332474911
gdb_106479,COC12CC(C1)CC2=O,2.57714,1.69328,1.28045,2.7235,75.29,-0.2216,-0.0098,0.2118,1043.5958,0.159678,-423.025888,-423.017832,-423.016888,-423.058398,31.264,-1861.5656893641,-1873.3973715591,-1884.066279577,-1732.4550851051
gdb_69674,CC12CC1C1C(C#N)N21,3.18228,1.35556,1.25434,3.6789,77.32,-0.2394,0.0026,0.242,1061.4712,0.135587,-380.792415,-380.784554,-380.78361,-380.82458,30.584,-1691.2026434451,-1701.3795844071,-1710.862500415,-1575.1423438591
gdb_70781,OC12CC3(C#C)C1CC23,3.89164,1.33018,1.13467,1.2862,80.46,-0.2462,0.0408,0.2871,1074.8589,0.134666,-384.583074,-384.575263,-384.574319,-384.614897,31.412,-1720.7143917151,-1730.9233356361,-1740.406251644,-1604.799674217
gdb_291,CC(C)C(C)C,4.19798,2.86549,1.86359,0.0,66.87,-0.3016,0.0822,0.3838,747.1084,0.187721,-236.916033,-236.907667,-236.906723,-236.94792,30.606,-1776.841306711,-1789.366386351,-1800.630172901,-1648.49124336
gdb_117940,CCCC(O)C(=O)CC,2.8526,0.7737,0.64469,2.7648,83.61,-0.2617,-0.0231,0.2386,1830.9799,0.202665,-425.460531,-425.449285,-425.44834,-425.497977,39.823,-2133.6228438231,-2147.006983284,-2160.047247813,-1980.867700444
gdb_119837,COCC1=CCC(O)C1,4.18883,0.78487,0.73638,2.0606,82.12,-0.235,0.0258,0.2608,1620.4138,0.181691,-424.22567,-424.216077,-424.215133,-424.260739,35.058,-1986.5880724881,-1999.232378838,-2011.087278866,-1845.712301988
gdb_73120,OC12COC1CC(=O)C2,2.70722,1.4942,1.26787,2.9014,67.58,-0.2446,-0.0225,0.2221,1028.7872,0.135238,-458.971726,-458.96381,-458.962866,-459.004389,30.335,-1691.2453140571,-1701.3871145151,-1710.8700305231,-1575.345656775
gdb_25836,CC(=O)c1ccccn1,3.75153,1.26824,0.95333,2.954,79.69,-0.2432,-0.0629,0.1803,1183.8054,0.125696,-400.834994,-400.82724,-400.826296,-400.867744,28.704,-1730.192287651,-1739.547819332,-1748.437739335,-1621.236644963
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_9332,COCCC(=O)C=O,5.07722,0.87562,0.75733,1.2675,63.16,-0.255,-0.0974,0.1575,1435.9807,0.126649,-420.881603,-420.872287,-420.871342,-420.917066,30.542,-1538.540371398,-1546.914479003,-1555.8043990061,-1433.524857721
gdb_70177,CC12NC1CC(=O)C=C2,3.54958,1.31543,1.09016,4.726,79.2,-0.2364,-0.0513,0.185,1128.6771,0.148443,-401.963963,-401.956023,-401.955079,-401.996356,30.997,-1810.778875958,-1821.7947964531,-1831.870708466,-1688.228250785
gdb_131963,Cn1cc(cn1)N(=O)=O,4.60336,1.08967,0.88603,5.2666,69.78,-0.2777,-0.073,0.2047,1223.7455,0.101779,-469.944784,-469.936974,-469.93603,-469.978376,27.114,-1365.20230531,-1372.743708472,-1380.4476364651,-1269.2737494621
gdb_54634,CC(=O)C1=CN2CC2C1,3.90349,1.1327,0.94831,3.6725,80.6,-0.2303,-0.0465,0.1839,1242.7487,0.147639,-401.952941,-401.944698,-401.943754,-401.986192,30.909,-1803.8624717601,-1814.688257028,-1824.764169041,-1681.850249309
gdb_115868,CC12NC1CCC2CO,2.39916,1.38685,1.03487,1.7618,81.71,-0.2283,0.0757,0.304,1238.7071,0.195177,-404.340375,-404.331215,-404.33027,-404.373987,35.35,-2046.295553838,-2060.100124329,-2072.547392853,-1897.767938592
gdb_44471,O=C1NC23CC(C2)C3O1,4.32681,1.44425,1.33159,4.6045,68.84,-0.2641,0.0343,0.2984,956.4524,0.127343,-437.853316,-437.847109,-437.846165,-437.883734,25.965,-1605.0136547861,-1615.3393153811,-1624.229235384,-1494.3386374381
gdb_96472,OC1COCCN2CC12,2.29018,1.85108,1.32484,0.9324,74.82,-0.2224,0.0815,0.3039,1025.0814,0.173254,-440.248704,-440.240966,-440.240021,-440.280441,31.41,-1852.43794345,-1865.3570987421,-1876.618375256,-1715.848686929
gdb_20240,C1C2C3CC4C1N4C23,3.2058,3.16388,2.50046,1.6528,68.78,-0.2304,0.0898,0.3202,664.6067,0.146979,-326.715441,-326.710232,-326.709288,-326.744325,22.738,-1695.352987971,-1707.1940828011,-1716.677626318,-1579.9835757941
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_82352,OC1C2CC2OC1C#N,2.47244,1.68898,1.34488,4.1822,67.46,-0.2613,0.0082,0.2695,980.105,0.124612,-437.869764,-437.861876,-437.860932,-437.902466,29.732,-1615.334922818,-1624.6057407841,-1633.495660787,-1506.0931360261
gdb_80832,CC1C2CC1(C)C(=O)O2,2.5187,1.68485,1.30648,4.4193,74.72,-0.2567,0.0171,0.2739,1042.4122,0.159484,-423.054793,-423.046579,-423.045635,-423.087131,31.957,-1879.7038370091,-1891.4363727821,-1902.1052808,-1750.4853012021
gdb_34582,C#CC1=CC=CCOC1,3.59581,1.18501,0.92204,1.4048,93.2,-0.2125,-0.0522,0.1603,1237.2275,0.13599,-384.659927,-384.651746,-384.650802,-384.69285,31.168,-1768.940340892,-1778.9171064831,-1788.400022491,-1653.7158832941
gdb_21785,c1cnnc(n1)C=O,5.66787,1.68577,1.29932,4.8572,59.96,-0.2528,-0.0976,0.1552,841.06,0.072911,-393.585755,-393.57957,-393.578626,-393.616534,21.622,-1180.774900174,-1186.670347229,-1192.595914716,-1105.835265358
gdb_37168,C1C2C1C13CN2C1CO3,3.41531,1.78977,1.61188,0.7835,73.86,-0.2192,0.0542,0.2735,888.0806,0.150346,-401.804023,-401.797929,-401.796985,-401.83398,26.989,-1710.415086498,-1722.5893886071,-1732.66530062,-1586.3358494011
gdb_10155,CNCC(C=O)C#N,2.44686,1.44092,0.95149,1.9722,66.57,-0.2403,-0.0529,0.1874,1190.4729,0.128853,-379.926867,-379.91777,-379.916825,-379.961563,30.525,-1542.744681698,-1551.2562137741,-1560.146133777,-1437.143702124
gdb_67925,CC12OC(=O)C1C2C#N,2.10151,1.78859,1.18252,6.466,67.16,-0.2959,-0.0294,0.2666,1036.712,0.099809,-436.696962,-436.689074,-436.688129,-436.72957,28.843,-1507.2427325141,-1514.736444992,-1522.439745476,-1411.312921648
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_44005,O=C1CC23CC2(CO3)N1,3.67409,1.44447,1.36553,2.677,67.99,-0.245,0.0164,0.2614,961.095,0.125888,-437.867057,-437.86022,-437.859276,-437.898169,27.697,-1613.6362559551,-1623.5665858801,-1632.456505883,-1503.396729853
gdb_89769,CC1OC2(CC2)C1C#C,2.15981,1.63397,1.10023,1.1221,81.45,-0.2303,0.0374,0.2677,1158.6439,0.15667,-385.827123,-385.818028,-385.817084,-385.86118,34.566,-1873.514715742,-1884.6950435951,-1895.363951613,-1745.630891578
gdb_127139,Cc1nc(no1)N(C)C,4.03211,1.10191,0.88284,1.7321,76.7,-0.2127,-0.0013,0.2114,1326.1485,0.14689,-435.277892,-435.268385,-435.267441,-435.312885,32.855,-1710.221186217,-1720.252545091,-1730.328457104,-1588.685870606
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_60641,CC(C1CC[NH2+]1)C([O-])=O,2.55128,1.32483,1.05208,6.0603,74.65,-0.2467,0.0288,0.2755,1206.1259,0.171767,-440.310822,-440.301929,-440.300985,-440.344844,33.046,-1891.417547512,-1903.6119299091,-1914.873833932,-1756.2621490561
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_18385,C1CC2OC2CC=C1,2.80679,2.47035,1.57226,1.6449,72.52,-0.2386,0.0281,0.2667,855.7426,0.15604,-347.79597,-347.789027,-347.788083,-347.827135,27.126,-1757.813978813,-1769.455525781,-1779.532065303,-1637.242517026
gdb_22887,ON=C1C(O)C=CC1O,2.19216,1.59178,1.06742,1.1635,70.1,-0.2524,-0.0174,0.235,1113.2976,0.123036,-474.969798,-474.960981,-474.960036,-475.003467,32.701,-1541.4313053611,-1550.118539957,-1559.007832451,-1432.5402961
gdb_18020,OCC1CC2CCC12,4.35138,1.36628,1.22989,1.2576,74.31,-0.2584,0.0768,0.3352,1051.533,0.178037,-348.969384,-348.961447,-348.960502,-349.002088,30.142,-1866.290204625,-1879.085113135,-1890.347017158,-1733.313517417
gdb_2312,CC1NC1CC#N,7.31097,1.3971,1.27631,4.6702,61.94,-0.2641,0.0376,0.3017,926.7937,0.125251,-304.691526,-304.684063,-304.683119,-304.723547,26.22,-1435.58998984,-1444.238318878,-1452.536497894,-1337.693565768
gdb_11576,OCC(O)CC1CN1,3.08033,1.39537,1.03612,1.5086,67.61,-0.2378,0.0612,0.2989,1139.613,0.165329,-402.157192,-402.148288,-402.147344,-402.190713,32.72,-1698.8613907901,-1710.159690335,-1720.829225862,-1572.51872873
gdb_67693,CC12C3N1CCC2C3=O,2.35464,1.83846,1.4656,2.8844,75.81,-0.2272,-0.0079,0.2193,980.9339,0.14876,-401.941865,-401.93434,-401.933396,-401.973677,29.564,-1796.912182076,-1808.1885188061,-1818.264430819,-1673.996974174
gdb_30197,CC1CC2=CC=C(N)N12,2.53627,1.67532,1.07854,1.806,84.27,-0.1732,0.0638,0.237,1137.8469,0.160819,-382.074362,-382.065714,-382.06477,-382.108298,32.486,-1867.7843035541,-1879.2445004211,-1889.913408439,-1739.4643606351
gdb_87912,CC1CC11CCC(=O)C1,3.81514,1.02137,0.92819,2.9294,82.78,-0.2327,-0.0125,0.2202,1334.3385,0.182245,-387.119483,-387.110639,-387.109695,-387.153146,34.068,-2056.6306270681,-2069.7455651681,-2081.600465196,-1915.1286025861
gdb_61916,CC(CCC#C)N1CC1,3.35892,0.77476,0.69413,1.9289,89.56,-0.2282,0.064,0.2922,1691.0859,0.191822,-367.148683,-367.138353,-367.137408,-367.184784,38.035,-2062.6829513731,-2075.7539638431,-2088.201232367,-1915.9732297001
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_35245,C#CC1CC1C1COC1,3.01862,1.04778,0.86928,1.7629,81.68,-0.2433,0.0432,0.2865,1351.4412,0.158343,-385.817538,-385.808597,-385.807653,-385.852472,32.81,-1867.5000419771,-1878.7770062161,-1889.445914234,-1740.1665432061
gdb_94053,OC1CCN(CC#N)C1,3.2382,1.04603,0.97026,5.2067,75.38,-0.2309,0.0282,0.259,1270.3041,0.160348,-419.209084,-419.200224,-419.19928,-419.243482,32.636,-1815.6477182891,-1826.9742557391,-1837.643163757,-1687.361660856
gdb_96243,OC1COCC=CC1O,2.38368,1.54944,1.08682,3.3143,73.37,-0.2421,-0.0045,0.2376,1132.631,0.159765,-460.147554,-460.138813,-460.137869,-460.180987,33.273,-1801.2363465951,-1812.637557616,-1823.306465634,-1672.448909471
gdb_92360,CC12OCC(CC1O)O2,2.17806,2.01116,1.5776,2.51,69.85,-0.2472,0.0671,0.3144,956.2229,0.159908,-460.173888,-460.165894,-460.16495,-460.206012,31.576,-1817.7611686011,-1829.631128845,-1840.300036863,-1688.1523221961
gdb_81386,OC1C2CC1C(O)CO2,2.46891,1.64643,1.31387,2.4733,70.33,-0.2368,0.0689,0.3057,1027.9362,0.160299,-460.133057,-460.125057,-460.124113,-460.165072,31.904,-1792.1393486221,-1804.0055438121,-1814.6744518301,-1662.4621037361
gdb_31863,COc1cnc(cn1)O,5.17916,1.0591,0.88418,0.5599,73.21,-0.2192,-0.0445,0.1747,1244.9855,0.113839,-453.999454,-453.991729,-453.990785,-454.03188,28.665,-1548.1123936841,-1556.596315364,-1564.893239362,-1445.074788375
gdb_91051,OC1CC2C3OC3C12O,2.13684,1.96528,1.6224,1.6172,66.23,-0.2376,0.0619,0.2995,920.7894,0.135218,-458.890316,-458.882748,-458.881803,-458.921835,30.594,-1640.1598063671,-1650.519979957,-1660.002268456,-1523.5422787891
gdb_108684,C#CC1=C(CCC1)CO,2.11896,1.53986,0.9156,2.0687,88.99,-0.2118,-0.0064,0.2054,1272.0992,0.158031,-385.871171,-385.861686,-385.860742,-385.905855,34.678,-1901.1552321741,-1912.0908315171,-1922.759739535,-1773.664856153
gdb_17721,C1C2C3C4CCC13C24,4.38031,2.45982,2.00578,0.2052,75.39,-0.2643,0.1014,0.3658,733.4262,0.15707,-310.590237,-310.584697,-310.583753,-310.619396,24.125,-1765.390522479,-1777.9130920831,-1787.989631605,-1643.81630131
gdb_20660,Cc1cnncc1C,3.26263,2.20023,1.33573,4.8766,72.99,-0.2245,-0.0403,0.1843,901.8213,0.131365,-342.818008,-342.810594,-342.809649,-342.849554,27.331,-1611.11053223,-1620.678789462,-1629.568709465,-1503.7889229781
gdb_48662,O=CC12CC1(OC2)C=O,2.31638,1.54632,1.16073,2.3925,69.32,-0.2586,-0.0705,0.1881,1059.3459,0.110071,-457.736501,-457.728297,-457.727352,-457.769712,29.41,-1543.9821294461,-1552.166101824,-1560.462398313,-1441.7973088681
gdb_86899,CC1OC(OC1C)C=O,3.18759,1.12219,0.92527,4.0393,72.55,-0.241,-0.032,0.2091,1293.1842,0.157076,-460.176347,-460.167028,-460.166084,-460.211086,33.615,-1819.3042132321,-1830.3427240511,-1841.0116320691,-1691.3363028621
gdb_66144,CC1(CC1)OCC1CN1,3.13174,1.00543,0.91515,1.8176,82.56,-0.2428,0.0748,0.3177,1397.8028,0.193061,-404.294576,-404.284967,-404.284022,-404.329727,36.149,-2017.5562691471,-2031.079088097,-2043.526356621,-1869.994390252
gdb_121575,CCCCC(=O)C#CC,4.86364,0.52478,0.48067,3.3916,91.33,-0.2515,-0.0427,0.2089,2331.9736,0.178669,-387.096698,-387.085149,-387.084205,-387.136837,38.453,-2042.3328345031,-2053.7503607581,-2065.605260786,-1904.8945583051
gdb_108177,CCC12CC(CO1)C=C2,3.1616,1.4191,1.31927,1.2872,82.27,-0.2349,0.0122,0.247,1089.5382,0.184117,-387.097629,-387.089715,-387.088771,-387.129759,32.149,-2042.917045382,-2056.6155668521,-2068.47046688,-1900.4530496031
gdb_130886,c1c(nc(=O)on1)C=O,3.91779,1.23486,0.93892,2.8542,61.29,-0.2856,-0.1474,0.1382,1104.124,0.064557,-488.675631,-488.668411,-488.667467,-488.708366,25.078,-1208.9199338421,-1214.165909082,-1220.09084906,-1132.562128686
gdb_125340,Cc1cn2c(n1)[nH]nn2,5.52974,1.31981,1.07258,1.0077,71.04,-0.2258,-0.0312,0.1945,1052.1446,0.103387,-429.038807,-429.031846,-429.030901,-429.070208,26.219,-1400.003326941,-1408.077485244,-1415.780785728,-1302.59573238
gdb_16553,C1C2COCC1C=C2,3.01207,2.63065,2.19549,1.1388,70.84,-0.2303,0.0184,0.2487,738.7575,0.157755,-347.810327,-347.804331,-347.803387,-347.839962,25.238,-1766.823125526,-1779.058923517,-1789.135463039,-1645.291574969
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_80890,CC1C2OC1(C)C1CC21,2.55482,1.72286,1.43766,1.5343,81.01,-0.2374,0.0956,0.333,1033.0612,0.183114,-387.049375,-387.041419,-387.040475,-387.081036,32.954,-2012.637226096,-2026.309392188,-2038.164292216,-1869.878928596
gdb_28369,CC1=NC=C(N)C(=N)O1,3.25499,1.42294,0.99707,0.8421,80.42,-0.1984,-0.0322,0.1662,1147.2843,0.125279,-434.116542,-434.108323,-434.107379,-434.149113,31.302,-1609.315228981,-1618.377713959,-1627.267633962,-1499.631048344
gdb_89041,CN1CC1COC(N)=O,3.26746,0.99549,0.87189,2.2744,72.95,-0.2254,0.0564,0.2818,1368.7385,0.158346,-456.351969,-456.342192,-456.341247,-456.388215,35.002,-1768.6334889911,-1779.383973179,-1790.052253688,-1641.251044518
gdb_128434,COC(=N)N1C=NN=C1,4.59666,1.11509,0.90251,4.6009,68.56,-0.266,-0.0334,0.2325,1220.8171,0.113877,-450.138295,-450.130258,-450.129314,-450.172466,28.251,-1474.361260914,-1482.6487722771,-1490.9456962751,-1372.0584686441
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_41772,C1CC2N=COCC2=C1,3.33242,1.5454,1.13795,2.114,78.79,-0.2377,0.0104,0.2481,1064.2255,0.151116,-401.974159,-401.967021,-401.966077,-402.005904,27.94,-1817.176957722,-1828.696140435,-1838.772052448,-1694.219706717
gdb_68556,OC12CC(C=C1)C21CO1,2.43424,1.91504,1.5443,2.5063,72.59,-0.2378,0.0063,0.2441,926.1768,0.135321,-421.760283,-421.752816,-421.751872,-421.791678,30.209,-1695.2387813331,-1705.6629608411,-1715.145876849,-1578.799466311
gdb_114829,CCC1CC2COC1O2,3.07669,1.34121,1.23521,1.7022,76.44,-0.2506,0.0827,0.3333,1131.0204,0.184952,-424.241822,-424.233854,-424.23291,-424.274581,31.216,-1996.7235978561,-2010.3876063311,-2022.242506359,-1854.3982815661
gdb_75465,CC1=CCCC12COC2,2.5129,1.54537,1.14457,1.7604,84.06,-0.2311,0.025,0.2561,1145.7979,0.183244,-387.088227,-387.079569,-387.078625,-387.121935,32.751,-2037.0172057641,-2050.2488605381,-2062.103760566,-1895.5434191871
gdb_123176,OCCCCCC1CO1,7.51645,0.41884,0.41022,2.7643,83.8,-0.2625,0.0801,0.3426,2621.5551,0.203842,-425.402266,-425.391369,-425.390425,-425.44011,37.848,-2097.0610319381,-2110.6641720401,-2123.705064078,-1944.5556371411
gdb_5755,C1C2C1C1=NC=CN21,5.3723,2.18284,1.82438,3.4814,66.34,-0.2185,0.006,0.2246,717.1098,0.110351,-341.549408,-341.543922,-341.542978,-341.578812,22.055,-1442.904234744,-1451.9052238401,-1459.609779342,-1347.6094629861
gdb_11331,CN=C1NCC(=O)N1,4.58594,1.4951,1.14656,1.1525,66.5,-0.2286,-0.0026,0.226,1000.2881,0.120133,-396.033958,-396.026217,-396.025273,-396.066492,27.65,-1461.341076673,-1469.8143307,-1478.111882207,-1360.760796608
gdb_115447,CCC1CCC(O1)C=O,2.43307,1.23568,0.93077,3.0219,79.32,-0.2387,-0.0203,0.2184,1334.8022,0.181753,-424.249904,-424.24042,-424.239476,-424.28514,34.168,-2001.7951255941,-2014.5078304251,-2026.3627304531,-1861.0241490971
gdb_107697,CC12OC3(CO)C1OC23,3.19804,1.36803,1.13353,1.7625,68.38,-0.2429,0.049,0.292,1100.5108,0.133179,-458.848616,-458.84033,-458.839386,-458.881473,31.443,-1613.9926810671,-1623.902303195,-1633.385219203,-1498.2147605311
gdb_54248,CC(=O)C1(O)CCC=C1,2.81254,1.30665,1.18232,2.9139,77.53,-0.2385,-0.0208,0.2177,1146.3823,0.157551,-423.058278,-423.049033,-423.048088,-423.092773,34.328,-1881.890705874,-1892.976279868,-1903.644560377,-1754.02570698
gdb_55028,CC(=O)N1CC1C1CO1,3.29502,1.09208,0.89822,2.3389,74.05,-0.2487,0.0046,0.2533,1305.3068,0.145399,-439.059892,-439.050608,-439.049663,-439.095215,32.563,-1734.299334056,-1744.471254946,-1754.54653945,-1613.331286581
gdb_118830,CC1(CCO)CC1CO,3.83704,0.68649,0.6443,2.0808,83.12,-0.2571,0.0754,0.3324,1798.8785,0.203402,-425.401818,-425.390706,-425.389762,-425.438443,39.974,-2096.7799079061,-2110.2481335731,-2123.2890256111,-1943.509579638
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_50715,O=CC1COCC=CC1,3.06195,1.19022,0.90164,2.8112,78.02,-0.244,-0.0258,0.2182,1272.9397,0.15931,-423.030789,-423.022212,-423.021268,-423.064772,31.527,-1864.6411109731,-1876.1458609791,-1886.814768997,-1736.454827471
gdb_19988,C#CC1OC1C1CN1,3.67221,1.71705,1.34603,1.6038,67.11,-0.2436,0.0123,0.2559,912.3116,0.117987,-362.569817,-362.562254,-362.561309,-362.60195,27.842,-1467.6393845061,-1476.225590153,-1484.522514151,-1367.42368717
gdb_133378,NC1=NNN=C(F)C1=N,2.53656,1.82489,1.06175,2.2379,68.85,-0.2034,-0.0452,0.1581,1007.5151,0.090781,-490.200021,-490.192525,-490.191581,-490.231808,28.62,-1267.930880202,-1274.780140937,-1281.891072925,-1177.28218508
gdb_93566,CC1COC(=N1)C(N)=O,3.56437,1.12132,0.90236,3.5193,70.97,-0.2546,-0.034,0.2206,1280.0783,0.136306,-455.199224,-455.190236,-455.189292,-455.23398,32.058,-1673.1272467001,-1682.5957300011,-1692.0786460091,-1558.180775589
gdb_37169,C1C2C1C13COC1C2C3,3.4041,1.72307,1.58014,1.9274,77.74,-0.2419,0.0699,0.3117,916.4051,0.162491,-385.789229,-385.783045,-385.782101,-385.819265,27.448,-1849.735889696,-1862.7428962481,-1873.411804266,-1719.328851843
gdb_51481,O=COC1C2CCOC12,3.01631,1.33258,1.22117,4.0897,67.99,-0.2454,0.0059,0.2514,1068.3751,0.136335,-458.962501,-458.954545,-458.953601,-458.995773,28.875,-1685.4565435321,-1695.5732436301,-1705.056159638,-1569.9390392311
gdb_109070,CCC1=CC2CCC1C2,3.28503,1.18709,1.14488,0.2741,90.61,-0.2215,0.0295,0.251,1240.786,0.208928,-351.179631,-351.17144,-351.170496,-351.212353,33.044,-2230.707271249,-2246.0097057231,-2259.050597761,-2075.4998226981
gdb_11690,O=C1CC2(OC12)C#N,5.83418,1.42748,1.30855,1.2766,57.42,-0.2758,-0.0629,0.2129,870.4537,0.070916,-397.374415,-397.367893,-397.366948,-397.40534,23.678,-1209.0322579531,-1214.716861984,-1220.641801962,-1134.5444296171
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_35910,N#CC1CCCN2CC12,2.98381,1.36878,1.0536,3.5969,79.07,-0.2355,0.0331,0.2686,1148.5109,0.162221,-382.067824,-382.059977,-382.059033,-382.100337,30.406,-1863.681649712,-1875.6444812881,-1886.313389306,-1734.4687614861
gdb_105711,CCC1(CCC=C1)C#N,2.25937,1.40401,1.14201,4.2253,84.41,-0.2617,-0.0012,0.2604,1190.2817,0.17161,-366.04798,-366.038974,-366.03803,-366.081708,33.809,-1999.8335324601,-2011.9582613581,-2023.220165381,-1865.0056937021
gdb_113242,CCC1CC1(C)CC#N,4.31169,0.76773,0.73043,4.1396,87.37,-0.2808,0.0338,0.3146,1633.8569,0.192732,-367.229463,-367.219122,-367.218178,-367.265007,37.791,-2113.3731283931,-2126.4372382641,-2138.885134297,-1966.3138842071
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_67588,CC12C3OC4C(C13)C24C,2.29246,2.17335,1.51608,1.5111,77.23,-0.2214,0.0906,0.312,956.9207,0.159282,-385.843701,-385.836062,-385.835117,-385.875294,30.78,-1883.9175599441,-1896.0115409011,-1906.67982141,-1754.487553604
gdb_132316,c1([nH]c(=O)nc(n1)F)N,2.01721,1.97845,0.999,7.4589,59.71,-0.2613,-0.0341,0.2272,1046.9528,0.079106,-510.181385,-510.1741,-510.173155,-510.213325,26.907,-1268.507560973,-1274.600673363,-1281.117981837,-1184.692438861
gdb_68951,CC12OC1(C=O)C1OC21,2.70163,1.6316,1.3192,2.5515,65.8,-0.2609,-0.0485,0.2124,976.5753,0.109485,-457.695931,-457.688002,-457.687058,-457.728456,29.319,-1518.5240893161,-1526.880626669,-1535.177550667,-1415.908797564
gdb_120669,OCCC1CC11CCO1,4.41585,0.73576,0.69275,1.0985,79.81,-0.2222,0.0764,0.2986,1668.1636,0.181282,-424.183294,-424.173658,-424.172714,-424.218694,34.977,-1959.9967511041,-1972.6140745671,-1984.468974595,-1819.3286860831
gdb_78660,CC1C2C3C(C2O)C13C,2.56393,1.53861,1.18293,1.9171,81.94,-0.2396,0.0828,0.3223,1133.5084,0.181995,-387.044257,-387.035554,-387.03461,-387.076858,34.567,-2009.4256350341,-2022.6290519031,-2034.483951931,-1867.2571959941
gdb_26875,Cc1c(ccc(=O)o1)O,2.98552,1.43931,0.97706,4.9022,74.51,-0.2119,-0.0573,0.1546,1133.8458,0.111188,-457.82642,-457.817843,-457.816899,-457.860495,30.713,-1600.4071112171,-1608.357022738,-1616.653946736,-1498.7644584151
gdb_4208,c1ccc(cc1)F,5.69508,2.57472,1.77311,1.2641,58.19,-0.243,-0.0087,0.2343,646.1342,0.092123,-331.411639,-331.406505,-331.405561,-331.440449,20.115,-1324.616278208,-1332.061044984,-1338.580235985,-1245.208779312
gdb_44657,O=C1CC2C=CC1C=C2,2.68064,1.78428,1.75642,2.8221,75.87,-0.2255,-0.0113,0.2142,888.7733,0.138786,-384.722647,-384.716142,-384.715197,-384.753239,27.487,-1808.297705372,-1819.326176047,-1828.808464546,-1691.6105242951
gdb_26975,Cc1c(nco1)CC#C,3.2175,1.2502,0.93585,1.475,75.89,-0.2318,0.0051,0.2369,1205.3447,0.123349,-400.755169,-400.746529,-400.745585,-400.789381,31.177,-1680.1013817261,-1688.9009404331,-1697.790860436,-1572.0631571961
gdb_14502,OC1(C#N)C2CC1C2,3.76771,2.03608,1.57063,3.2552,65.68,-0.2891,0.0167,0.3058,810.5929,0.119553,-362.6188,-362.612016,-362.611071,-362.649443,26.537,-1498.376657853,-1507.451693011,-1515.748617009,-1397.2259721071
gdb_15291,O=CC1CC1CC#C,5.8158,0.96583,0.87935,2.7142,72.81,-0.2512,-0.024,0.2272,1260.9125,0.128238,-346.566073,-346.557702,-346.556758,-346.5995,30.126,-1613.8941621541,-1622.8625207821,-1631.753068294,-1508.113087497
gdb_24084,C#CCCc1c[nH]cn1,6.78912,0.72731,0.68278,4.1094,81.18,-0.2228,0.0299,0.2527,1593.4766,0.136791,-380.880027,-380.871469,-380.870524,-380.914238,31.441,-1746.179961953,-1755.9195291421,-1765.401817641,-1631.4035457811
gdb_109989,COC1C(O)CC1C#N,2.31237,1.38067,0.97843,3.6539,72.89,-0.2621,0.0286,0.2907,1216.0669,0.146836,-439.072566,-439.063354,-439.062409,-439.107069,33.238,-1742.2523831221,-1752.4694846601,-1762.544769164,-1620.7697782671
gdb_79345,OC1C2C3CC1CC23O,3.12233,1.50312,1.4053,2.0656,73.52,-0.2391,0.0754,0.3145,994.2966,0.161371,-423.028596,-423.021214,-423.02027,-423.05977,30.863,-1863.2649837361,-1875.519606997,-1886.188515015,-1733.316027453
gdb_87698,CC1OC2(CC2O)C1=O,2.51469,1.41219,1.10563,1.5758,71.13,-0.2442,-0.0351,0.2091,1135.3367,0.13293,-458.940907,-458.931996,-458.931052,-458.974716,32.774,-1671.9061141861,-1681.4235431891,-1690.906459197,-1556.725582218
gdb_37163,N1C2C1C13OC4C1C2C34,3.96623,1.90781,1.653,2.8116,70.51,-0.23,0.0599,0.2898,819.0463,0.126329,-400.587685,-400.582123,-400.581178,-400.617201,24.734,-1575.00366437,-1585.7346957791,-1594.623988273,-1464.018657576
gdb_56696,CC(C#C)C1(CC1)C#N,2.0229,1.3494,1.23811,4.0327,81.7,-0.273,0.0257,0.2986,1166.4287,0.145557,-364.784235,-364.774719,-364.773775,-364.818566,35.134,-1834.6737911691,-1844.7013849891,-1854.777297002,-1713.59530211
gdb_85827,CC1N(C)CC1(C)C#N,2.43815,1.29464,1.08992,4.7158,83.68,-0.2216,0.0393,0.2609,1236.1032,0.181273,-383.266827,-383.256964,-383.25602,-383.301015,36.713,-1988.215203325,-2000.690082245,-2012.544982273,-1846.682430902
gdb_74325,CC1=NC(CC#C)CO1,3.55853,0.97941,0.80855,1.6087,79.57,-0.243,0.0248,0.2678,1411.658,0.146522,-401.941308,-401.932133,-401.931189,-401.976062,33.06,-1796.562659563,-1806.8036064431,-1816.879518456,-1675.493583139
gdb_67616,OC12C3OC4C(OC14)C23,2.7673,2.23953,1.70622,1.6867,61.4,-0.2377,0.066,0.3037,805.6422,0.114364,-457.7091,-457.703171,-457.702226,-457.73909,25.185,-1526.7877553371,-1536.39931069,-1544.695607179,-1422.58172827
gdb_31575,Cc1c([nH]c(n1)OC)N,3.28241,1.15125,0.86547,1.3595,75.97,-0.188,0.0577,0.2457,1333.5734,0.147756,-435.303262,-435.293492,-435.292547,-435.338114,34.517,-1726.1410895471,-1736.0074135541,-1746.082698058,-1604.5172951671
gdb_67580,OC12C3OC3C3C1NC23,3.02811,2.02336,1.51437,2.7521,66.38,-0.2463,0.0631,0.3094,861.2737,0.126097,-437.784773,-437.778607,-437.777663,-437.814903,26.435,-1562.002305399,-1572.3536938631,-1581.243613866,-1451.146565459
gdb_42038,C1CC2CCCCCC12,2.63409,1.38753,1.01153,0.1495,91.8,-0.2753,0.0798,0.355,1281.985,0.232866,-352.370243,-352.361826,-352.360882,-352.403296,34.2,-2349.9753968431,-2366.9131197711,-2381.140003819,-2181.6046919991
gdb_127476,Cn1c(c(c(n1)N)N)N,2.3803,1.61163,0.97575,2.3483,78.09,-0.1744,0.0393,0.2137,1192.072,0.149302,-431.45415,-431.444329,-431.443385,-431.488543,35.633,-1659.9495577,-1669.783251239,-1679.859163252,-1537.677546523
gdb_73763,CC1=C(C)C(=O)C2CC12,2.10507,1.89617,1.09341,3.755,83.78,-0.2305,-0.0384,0.192,1134.3671,0.158658,-385.930135,-385.92125,-385.920306,-385.964015,32.962,-1938.1556728501,-1949.4677775931,-1960.136685611,-1810.1607795931
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_76700,CC1C(CCC#N)N1C,3.24614,0.77684,0.73353,3.4039,83.93,-0.2278,0.0335,0.2613,1619.9028,0.181215,-383.257063,-383.246788,-383.245844,-383.293003,36.628,-1982.0882054491,-1994.3045506611,-2006.159450689,-1841.6548287941
gdb_73372,CC12COC3C(C1)OC23,2.44097,2.16156,1.58097,1.2685,72.82,-0.2434,0.077,0.3203,914.9932,0.161525,-423.009272,-423.002402,-423.001458,-423.040062,28.74,-1851.1389998201,-1863.7149076891,-1874.383815707,-1720.949080081
gdb_91132,CC1OC2C3CCC3C12,2.61367,1.68248,1.45495,1.5654,80.91,-0.2372,0.0736,0.3108,1023.2013,0.184182,-387.034049,-387.02638,-387.025436,-387.066082,31.077,-2003.020023162,-2016.872284337,-2028.727184365,-1860.49515901
gdb_80912,CN1C2CC1(C)C2(C)O,2.05333,1.66335,1.45816,1.906,83.89,-0.2006,0.0739,0.2744,1091.0531,0.191245,-404.269772,-404.259854,-404.25891,-404.303787,38.16,-2001.991535911,-2015.3204545801,-2027.768350613,-1853.716806792
gdb_76863,OC1C(O)C2C3NC3C12,2.39621,1.88057,1.63102,4.2598,69.73,-0.2308,0.0521,0.2829,916.3515,0.149511,-439.005862,-438.998657,-438.997713,-439.037081,29.906,-1700.3950227861,-1711.871534887,-1721.9474469,-1576.851678375
gdb_62760,CC1(C)C2NC(=O)NC12,3.56615,1.23342,1.18892,3.9697,75.18,-0.2248,0.055,0.2797,1124.1633,0.160063,-419.248322,-419.239614,-419.23867,-419.281175,33.535,-1840.269916431,-1851.6918352491,-1862.3607432671,-1711.0143575931
gdb_110428,CCC1C2C3C2C(=O)C13,2.62222,1.53488,1.18167,3.4002,78.35,-0.2338,0.009,0.2428,1106.4192,0.159326,-385.865182,-385.857191,-385.856247,-385.898035,30.959,-1897.3970807731,-1909.2701785621,-1919.93908658,-1768.7577357731
gdb_17922,OC1C2CCC1OC2,3.11501,2.179,2.09948,0.9586,65.81,-0.2349,0.0658,0.3007,773.1923,0.15682,-384.947041,-384.94043,-384.939486,-384.977366,26.834,-1715.9365381891,-1727.785790636,-1737.862330158,-1594.58194517
gdb_7396,COCC(C)C(C)C,3.56615,1.04641,0.85582,1.003,82.78,-0.25,0.0841,0.334,1442.1147,0.221019,-351.405563,-351.394802,-351.393858,-351.441485,38.52,-2139.311212908,-2153.888246978,-2167.52276253,-1981.611926118
gdb_76474,CC1C(C)C11CC(=O)N1,3.0981,1.05405,0.97217,3.9524,81.09,-0.2327,0.0391,0.2717,1314.1831,0.169359,-403.161991,-403.152427,-403.151483,-403.196414,35.455,-1934.7006082961,-1946.4745596631,-1957.736463686,-1800.0528646211
gdb_117034,CCOC(=N)C(=O)C=O,2.45049,1.16119,0.82205,1.3872,68.67,-0.2592,-0.1101,0.149,1366.5243,0.120842,-475.037255,-475.027406,-475.026462,-475.073581,32.96,-1583.7611799741,-1591.800825282,-1600.690745285,-1476.537462126
gdb_7108,CCCC(=O)NC=N,7.25894,0.85731,0.77774,4.8956,72.47,-0.2385,-0.0098,0.2287,1464.6879,0.152733,-381.157322,-381.147833,-381.146889,-381.19323,32.268,-1687.0146483791,-1697.057302415,-1707.133841937,-1568.8032479411
gdb_81297,CN1C2CC1C(=N)OC2,2.75672,1.60592,1.30405,3.5857,77.27,-0.2212,0.0289,0.25,1042.8626,0.161379,-419.186987,-419.179266,-419.178322,-419.218944,30.411,-1801.781651916,-1813.822922117,-1824.491830135,-1671.9638450141
gdb_64605,CC1(C=O)N=CNC1=O,2.48547,1.59,1.31775,4.7078,67.17,-0.2552,-0.0412,0.214,995.4794,0.111624,-454.000298,-453.991835,-453.990891,-454.03387,30.142,-1548.64201128,-1556.662831318,-1564.959755316,-1446.323531285
gdb_55920,CC(=O)CC1OC2CC12,3.82963,0.99418,0.93242,3.3464,75.85,-0.2386,-0.0095,0.2291,1314.1855,0.157522,-423.001606,-422.99281,-422.991866,-423.035985,32.558,-1846.328515826,-1857.6958413611,-1868.364749379,-1718.3907258881
gdb_10225,CCCC(CC)CO,3.10496,0.97758,0.79539,1.4413,82.41,-0.2628,0.0764,0.3392,1532.415,0.221543,-351.41203,-351.401132,-351.400187,-351.448574,38.557,-2143.3693136111,-2157.8603789481,-2171.494266991,-1986.0603374191
gdb_90141,CC1CC23OC12CC=C3,3.5102,1.49302,1.30283,1.9981,79.54,-0.228,0.0028,0.2308,1040.8873,0.159697,-385.851852,-385.844297,-385.843353,-385.883386,30.659,-1889.0323858031,-1901.179077516,-1911.847985534,-1759.565356432
gdb_967,Cc1ccoc1N,3.69883,3.29997,1.7675,1.5911,60.16,-0.1802,0.0407,0.2209,693.8386,0.11402,-324.606601,-324.599633,-324.598689,-324.637445,25.302,-1394.56972651,-1402.640119759,-1410.34530277,-1302.672288478
gdb_100399,COC(C)=NC(C)C#C,2.40381,1.03639,0.87984,0.7942,84.25,-0.245,0.0233,0.2683,1436.2288,0.166809,-403.121938,-403.111027,-403.110082,-403.158297,38.614,-1909.566990319,-1920.495687063,-1931.756963577,-1776.134104068
gdb_56914,CC1(C)NC1C(O)C#N,3.00823,0.99745,0.88673,4.5129,77.03,-0.2616,0.0102,0.2718,1372.4359,0.157172,-419.194084,-419.183963,-419.183019,-419.229416,36.501,-1806.235083289,-1816.7703318901,-1827.439239908,-1678.5351192621
gdb_82164,CC12CC1C(O)C1OC21,2.85212,1.58209,1.2923,2.2318,73.43,-0.2488,0.0673,0.3161,1038.3824,0.159472,-423.000068,-422.992048,-422.991104,-423.032157,31.965,-1845.3634069841,-1857.2176795031,-1867.8865875211,-1715.988621436
gdb_84332,OC1C=CC(=N)NC1=O,3.08674,1.43204,1.00085,1.0926,71.9,-0.2623,-0.0543,0.2079,1107.9463,0.11436,-453.99773,-453.990151,-453.989207,-454.029988,29.065,-1547.030568168,-1555.6061061621,-1563.9030301601,-1443.8875413471
gdb_46989,O=C1CCC2COC1C2,2.65602,1.71875,1.43713,3.6306,73.8,-0.2266,-0.0145,0.2121,978.1538,0.16245,-423.065108,-423.057939,-423.056994,-423.096629,28.84,-1886.1765923441,-1898.5648750221,-1909.233155531,-1756.4453816841
gdb_132698,c1c(c(cnc1F)F)F,3.16368,1.31216,0.92748,1.0718,56.1,-0.2655,-0.043,0.2225,1067.5189,0.06465,-545.949681,-545.943112,-545.942167,-545.980975,24.661,-1239.4708370161,-1245.1259481241,-1251.0502605931,-1162.778569563
gdb_83543,CC1C2COC1C21CO1,3.2504,1.47438,1.29466,2.8136,75.02,-0.2353,0.0761,0.3114,1044.394,0.159916,-422.976415,-422.968771,-422.967827,-423.008185,30.404,-1830.520936607,-1842.61115251,-1853.280060528,-1700.9459756881
gdb_62280,CC1(C#N)C2CC3C2N13,3.27217,1.5704,1.35839,4.6753,75.39,-0.2609,0.0237,0.2846,976.0469,0.136532,-380.815391,-380.807892,-380.806948,-380.84707,29.442,-1705.620290229,-1716.024389449,-1725.507305457,-1589.255021269
gdb_22625,CC12CCC(N1)C2=NO,2.45788,1.51271,1.19874,1.7257,79.34,-0.2434,0.0179,0.2613,1111.7018,0.159901,-419.138949,-419.130592,-419.129648,-419.171558,32.644,-1771.6373745741,-1783.279549051,-1793.948457069,-1642.2287035401
gdb_4357,Cc1cc(ncn1)N,4.12567,1.82578,1.27634,3.377,71.15,-0.2332,-0.0123,0.2209,921.5252,0.121177,-358.919727,-358.912468,-358.911523,-358.951222,27.143,-1526.335948857,-1535.112289731,-1543.409213729,-1425.359710613
gdb_85077,CC1OC(=N)C(O)C=C1,3.0375,1.36621,0.99352,3.4977,75.12,-0.2588,-0.004,0.2548,1184.9488,0.147465,-439.104263,-439.095841,-439.094897,-439.137425,32.392,-1762.142535895,-1772.8553695431,-1782.931281556,-1639.8184414711
gdb_17964,C1COCOCC=C1,2.65515,2.4346,1.46453,2.1356,69.1,-0.2465,0.0057,0.2522,882.1907,0.155911,-384.925663,-384.918556,-384.917612,-384.956739,27.736,-1702.521650787,-1714.0596587701,-1724.136198292,-1581.6383170271
gdb_27000,C#CCc1c(nco1)N,3.30721,1.2891,0.96033,1.623,72.79,-0.199,0.0086,0.2076,1159.8671,0.112796,-416.802612,-416.79431,-416.793366,-416.835955,30.766,-1561.2681198691,-1569.3905963651,-1577.687520363,-1459.061963985
gdb_35531,C#CC1CC2CCC2=C1,4.33643,1.047,0.95178,1.1432,89.14,-0.2303,0.0139,0.2442,1277.1102,0.159742,-348.704723,-348.696724,-348.695779,-348.737217,31.784,-1933.383466905,-1945.2521721311,-1955.92045264,-1804.774869846
gdb_64593,OC1(C=O)C2OCOC12,3.96865,1.20401,1.18,1.9777,64.08,-0.2461,-0.0422,0.2039,1053.2108,0.111401,-494.86873,-494.860925,-494.859981,-494.901254,28.771,-1490.2811642441,-1498.714885204,-1507.011809202,-1387.4092213111
gdb_123012,CC1OC1COCCO,4.1699,0.63845,0.60313,3.7184,77.07,-0.2609,0.0755,0.3364,1903.6599,0.179923,-461.326727,-461.316283,-461.315339,-461.363977,36.497,-1913.3263967381,-1925.43606542,-1937.290965448,-1773.563199695
gdb_118933,COCC1(C)COC1=N,2.40226,1.31666,1.10472,1.8382,76.24,-0.2514,0.0253,0.2767,1201.8478,0.169568,-440.272513,-440.262786,-440.261842,-440.307335,34.999,-1867.3783052311,-1879.0493451221,-1890.311249145,-1732.7249139751
gdb_18675,O=C1CCCC2OC12,3.11433,2.2518,1.54069,3.1272,64.29,-0.2445,-0.0269,0.2176,831.0393,0.132069,-383.75525,-383.74855,-383.747606,-383.786183,25.757,-1595.928579484,-1605.944878142,-1614.835425654,-1488.326473709
gdb_90075,OC1CC23CC(O2)C13O,2.59924,1.82786,1.53492,1.8214,69.06,-0.2361,0.0572,0.2934,921.5789,0.1347,-458.826657,-458.819167,-458.818222,-458.857948,30.749,-1600.2132109361,-1610.622330228,-1620.104618727,-1483.4526113061
gdb_130703,O=C1NN=C(N1)C1CN1,5.67136,0.98301,0.89031,2.0921,68.2,-0.2226,0.0046,0.2272,1249.7706,0.115471,-450.141211,-450.133554,-450.132609,-450.174021,28.192,-1476.191077158,-1484.717041941,-1493.01333843,-1373.034245139
gdb_10076,C(C#N)C(CO)CO,3.48552,1.17831,0.93735,6.3492,64.97,-0.2619,0.0277,0.2896,1192.1718,0.141286,-401.004155,-400.995089,-400.994145,-401.038257,31.92,-1603.1719158711,-1612.59145347,-1622.074996987,-1490.564798312
gdb_100218,CCC(O)(CC#C)C#C,2.35676,1.1812,0.9496,1.3573,83.48,-0.2579,0.0279,0.2858,1312.1816,0.154171,-385.822312,-385.811574,-385.810629,-385.857691,39.499,-1870.4957699431,-1880.645100509,-1891.313381018,-1743.441512677
gdb_87287,CC1OC1(C=O)C1CO1,2.77834,1.31364,1.0164,4.1314,69.48,-0.2598,-0.0457,0.2141,1182.8285,0.132519,-458.921974,-458.912935,-458.911991,-458.956176,32.198,-1660.0254862891,-1669.4625941401,-1678.9455101481,-1545.0915653581
gdb_124578,CC(C)Cn1cncn1,4.09207,0.9391,0.90172,3.2381,80.12,-0.2597,0.011,0.2707,1385.1935,0.172483,-399.365604,-399.356622,-399.355678,-399.400218,32.611,-1901.5944884741,-1913.7330225701,-1924.994926593,-1766.706408852
gdb_55508,CC(=O)C(=O)NC(=N)N,3.54747,1.00656,0.78883,2.4442,70.88,-0.2384,-0.0791,0.1593,1389.5724,0.123192,-471.27286,-471.26332,-471.262376,-471.307987,33.821,-1570.73032808,-1578.96324616,-1587.853166163,-1462.3940367751
gdb_121207,OCCN1CCC1C#N,3.10638,0.97702,0.7938,4.1416,77.61,-0.235,0.0171,0.2521,1427.216,0.159067,-419.186772,-419.177394,-419.17645,-419.221666,33.545,-1801.6467374811,-1812.6482252691,-1823.317133287,-1673.6719245121
gdb_37506,O1C2C3C4C=CC(C13)C24,3.77698,1.9934,1.73419,1.639,73.43,-0.2193,0.0097,0.229,812.3361,0.140043,-384.648724,-384.643347,-384.642402,-384.678085,24.269,-1761.9103575651,-1773.6466583921,-1783.128946891,-1644.4507129091
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_38376,C1C2CCCOCC1O2,2.12052,2.0249,1.29654,2.3593,77.51,-0.2374,0.0689,0.3063,1049.193,0.185299,-424.20485,-424.19713,-424.196186,-424.236775,30.933,-1973.5233351081,-1987.3429658151,-1999.1978658431,-1830.6746763121
gdb_57830,CC(C)C(=O)C(=O)C#C,3.10897,1.05398,0.88411,0.4313,76.71,-0.2498,-0.1019,0.1479,1342.5669,0.13141,-421.820062,-421.809781,-421.808836,-421.85623,35.723,-1732.7506418441,-1741.409011026,-1750.891299525,-1619.306427279
gdb_12759,OC12CC1OC2C#C,3.44813,1.79962,1.51403,2.3,63.35,-0.2357,0.0153,0.2511,854.1154,0.104888,-382.446192,-382.438827,-382.437883,-382.47756,28.116,-1402.334522876,-1410.1564225611,-1417.860978063,-1308.376345288
gdb_125951,CC1CCC2=CC=NN12,2.84973,1.73661,1.13621,2.7986,81.7,-0.2278,0.0335,0.2613,1081.0672,0.163195,-382.115049,-382.107541,-382.106597,-382.147027,29.315,-1893.3157622371,-1905.4913193641,-1916.160227382,-1763.7671566961
gdb_125044,CC1=C(N)NN=CC1=N,2.27748,1.87303,1.03654,4.297,82.59,-0.1932,-0.0225,0.1707,1110.1654,0.138046,-414.202882,-414.194289,-414.193345,-414.236043,32.385,-1651.223417546,-1660.939766902,-1670.42268291,-1535.171903086
gdb_59660,CC(O)C1CCC1(C)O,2.28873,1.31007,1.04341,2.5829,81.62,-0.2545,0.0669,0.3213,1280.7777,0.203656,-425.42359,-425.413231,-425.412287,-425.458316,39.656,-2110.4420338541,-2124.382773798,-2137.423665836,-1955.9800659951
gdb_38973,C1C2CC3CCOCC123,2.90867,1.64095,1.21533,1.095,82.29,-0.2397,0.0984,0.3381,1073.0878,0.185644,-387.068678,-387.061357,-387.060413,-387.100131,30.36,-2024.750032323,-2038.8206666301,-2050.675566658,-1881.861212951
gdb_27396,c1(nc(=O)nc(o1)O)N,2.09114,2.02381,1.02867,6.2198,59.41,-0.2546,-0.0189,0.2356,1036.8313,0.07879,-506.019349,-506.011912,-506.010968,-506.051536,27.336,-1275.659281046,-1281.657012068,-1288.174948051,-1191.964013153
gdb_72948,OC12COC1C1OCC21,2.78483,1.74602,1.46273,3.2921,66.69,-0.2401,0.0361,0.2762,933.8017,0.135939,-458.880379,-458.873034,-458.87209,-458.912818,28.606,-1633.9242494341,-1644.4243575311,-1653.9072735391,-1517.8840301361
gdb_133283,CN=c1c(ncn[nH]1)F,2.56929,1.64602,1.00965,2.7511,70.49,-0.2302,-0.0661,0.1641,1089.5694,0.101551,-474.151212,-474.143561,-474.142617,-474.183621,27.911,-1385.906964765,-1393.548141858,-1401.252069851,-1289.271206274
gdb_52881,CC#CC1(CN1)C1CO1,2.86435,1.00372,0.8152,3.5035,82.02,-0.2322,0.0361,0.2683,1444.0854,0.14592,-401.870223,-401.860666,-401.859722,-401.906696,33.497,-1751.956182298,-1761.95742074,-1772.033332753,-1631.9657938451
gdb_4277,NC1=[NH+]C(=N)N=C[N-]1,4.12112,2.01728,1.35505,4.8312,64.91,-0.221,-0.03,0.1909,836.5965,0.099408,-391.01982,-391.013192,-391.012248,-391.05051,25.136,-1291.936864506,-1299.330803053,-1306.44236255,-1203.210229451
gdb_117201,CCOC(=N)C1(C)CO1,3.05515,0.97456,0.87995,1.5324,77.08,-0.2553,0.0173,0.2726,1436.4983,0.168367,-440.274865,-440.264742,-440.263798,-440.310863,36.061,-1868.854206399,-1880.2767527261,-1891.538656749,-1734.938765727
gdb_60189,CC(O)CC1CC1C#N,2.90296,0.89531,0.78253,3.1684,80.19,-0.2685,0.0317,0.3002,1511.5333,0.169665,-403.155601,-403.145737,-403.144792,-403.191091,36.048,-1930.6908257861,-1942.276524453,-1953.537800967,-1796.712634214
gdb_79459,CC12CC3CC1C3C2O,2.42363,1.8317,1.45013,1.4569,81.17,-0.2495,0.0706,0.3201,1009.9605,0.184315,-387.064863,-387.057108,-387.056164,-387.096466,32.117,-2022.3560854881,-2036.1543808891,-2048.009280917,-1879.5613924661
gdb_91137,OC1CC2C3COC3C12,2.68124,1.81005,1.51617,3.1732,73.14,-0.2441,0.0502,0.2943,945.7873,0.161662,-422.964968,-422.95806,-422.957116,-422.996107,28.806,-1823.3378410841,-1835.8899036111,-1846.558811629,-1693.366921986
gdb_16906,CC1CCC2CC2O1,3.66538,1.8205,1.39611,1.3101,74.63,-0.2359,0.0857,0.3216,954.6323,0.178637,-349.003872,-348.996398,-348.995453,-349.035231,29.771,-1887.9317350171,-1901.0171801941,-1912.279084217,-1754.1110482041
gdb_24973,N=C1NC2=C(COC2)O1,4.84117,1.24765,1.00556,1.6759,69.53,-0.1964,0.0307,0.2272,1108.7617,0.114581,-453.945779,-453.938409,-453.937465,-453.977832,27.502,-1514.430848109,-1523.137535484,-1531.434459482,-1411.159181943
gdb_122391,OCCOC1C2COC12,3.04605,1.21015,1.03043,3.1361,71.59,-0.2421,0.0641,0.3062,1205.9703,0.159039,-460.090922,-460.082459,-460.081514,-460.124661,31.668,-1765.6992569071,-1777.27491543,-1787.9431959391,-1637.103837537
gdb_2196,CC1CC(C)C1=O,4.03952,2.21376,1.63916,2.6203,64.71,-0.2335,-0.0142,0.2193,811.4194,0.146976,-309.739069,-309.731252,-309.730308,-309.771021,28.041,-1625.956140152,-1636.160064001,-1645.644235027,-1515.0056463531
gdb_107883,CCC12OC3C1C(O)C23,2.48641,1.62348,1.17982,2.2869,74.93,-0.2269,0.0711,0.298,1096.3097,0.15783,-422.935828,-422.927471,-422.926527,-422.968726,32.35,-1805.0522288241,-1816.6950308101,-1827.363938828,-1676.185098057
gdb_120024,COCC1N(C)CC1=O,2.01488,1.46181,1.03933,3.1006,76.76,-0.2168,-0.0162,0.2007,1243.2994,0.168427,-440.258277,-440.248455,-440.247511,-440.293295,34.898,-1858.4450871071,-1870.056513643,-1881.318417666,-1723.914687615
gdb_44415,N=C1OC2C3CC12NC3,3.59714,1.50137,1.47452,3.497,74.75,-0.2301,0.0206,0.2507,950.129,0.138133,-417.88849,-417.881822,-417.880878,-417.919269,27.739,-1614.814717857,-1625.739649547,-1635.222565555,-1497.628667125
gdb_86301,CC1CC(C)C11CCC1,1.90481,1.65235,1.11045,0.1021,92.49,-0.2624,0.0801,0.3425,1262.6975,0.228918,-352.346666,-352.337056,-352.336112,-352.380675,37.629,-2335.1806171501,-2351.3697218411,-2365.596605889,-2167.4098109101
gdb_92798,OC1CC=C(CC=O)C1,3.03032,0.99116,0.85482,3.0208,78.86,-0.2438,-0.0333,0.2104,1379.2461,0.158057,-423.047675,-423.038559,-423.037615,-423.083067,33.108,-1875.2372279471,-1886.4037506021,-1897.07265862,-1747.9351046261
gdb_110359,COC1C2C1C(O)C2C,2.92635,1.15327,1.01555,1.6588,78.98,-0.2361,0.0693,0.3054,1285.3908,0.181143,-424.17948,-424.170013,-424.169069,-424.213657,35.521,-1957.6034317781,-1970.326804262,-1982.18170429,-1816.1679232501
gdb_9127,CNC(=O)C#CCO,7.0977,0.75034,0.68444,5.2146,70.67,-0.2532,-0.016,0.2372,1588.2008,0.116586,-399.785589,-399.775824,-399.77488,-399.822216,31.552,-1466.362403691,-1473.566207011,-1481.863758518,-1368.710708129
gdb_66215,CC1(CC1)OCCC#C,4.29014,0.68702,0.6608,1.0727,85.59,-0.2501,0.0544,0.3046,1766.8903,0.179095,-387.038478,-387.028169,-387.027225,-387.074577,37.801,-2005.799260523,-2017.994897938,-2029.849797966,-1865.825847965
gdb_85044,CC1C(O)CC(=O)C1O,2.48204,1.43411,1.08408,3.0857,70.78,-0.2523,-0.0297,0.2226,1142.7581,0.157993,-460.190078,-460.180921,-460.179977,-460.223643,34.71,-1827.9205393111,-1839.0607065881,-1849.7296146061,-1699.215933375
gdb_107236,CC12OC1C1CC21CO,2.47277,1.60734,1.17336,1.4699,74.78,-0.2284,0.0622,0.2906,1092.3861,0.157424,-422.949334,-422.94061,-422.939666,-422.982567,33.533,-1813.5273653781,-1824.939871561,-1835.608779579,-1684.8704501261
gdb_50480,O=CC1CCC(=C1)C#N,4.18614,0.88264,0.75863,2.8723,79.81,-0.2628,-0.064,0.1988,1415.7654,0.124483,-400.789099,-400.780737,-400.779793,-400.823224,29.685,-1701.3927620961,-1710.3667683051,-1719.256688308,-1593.2999442831
gdb_19105,CC1C2C3C4C1C2N34,4.51256,2.15055,2.10559,2.0135,69.07,-0.2266,0.0782,0.3049,733.8042,0.144227,-326.642375,-326.636435,-326.635491,-326.672076,24.536,-1649.5034153771,-1660.8858011281,-1670.369344645,-1534.6466780531
gdb_51486,N=COC1C=CC2OC12,4.24665,1.06346,0.93545,4.702,72.48,-0.2555,-0.021,0.2345,1233.5317,0.124163,-437.852014,-437.844215,-437.843271,-437.885574,28.556,-1604.196638068,-1613.523304335,-1622.413224338,-1495.493253998
gdb_124323,CC(=O)n1cc(cn1)N,4.2977,1.09903,0.88084,2.8407,76.51,-0.2122,-0.0345,0.1777,1267.1157,0.12501,-434.114408,-434.105869,-434.104925,-434.147849,31.156,-1607.9761247751,-1616.837806873,-1625.727726876,-1498.837876968
gdb_51479,O=CNC1C2OCOC12,3.93485,1.07024,1.06165,3.6648,66.43,-0.2388,0.0273,0.2661,1163.8422,0.125017,-475.009092,-475.001311,-475.000367,-475.042732,28.254,-1566.0886440071,-1575.425977927,-1584.31589793,-1457.179436985
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_95327,CC1CCC2COC2=N1,3.12324,1.39544,1.09453,3.5245,80.19,-0.2406,0.0287,0.2693,1154.8352,0.173425,-403.154412,-403.146568,-403.145624,-403.186692,30.982,-1929.944717585,-1942.7979844321,-1954.059888455,-1793.9522221231
gdb_105044,CC1(CN1)C1(CO)CN1,2.66472,1.26618,1.10962,3.8407,77.75,-0.2407,0.0663,0.3071,1203.7488,0.182622,-420.349276,-420.339958,-420.339014,-420.383754,35.685,-1903.276840103,-1916.0930839191,-1927.947983947,-1761.670021618
gdb_82299,CC1(O)CN2CC2C1O,2.47547,1.65414,1.33042,1.2497,73.49,-0.2353,0.0591,0.2944,1042.2961,0.170784,-440.258505,-440.24985,-440.248905,-440.291045,34.581,-1858.5881591591,-1870.931888698,-1882.193165212,-1722.502792365
gdb_57794,CC(O)C#CC1CCO1,4.06908,0.65793,0.6247,1.1136,82.28,-0.2498,0.0204,0.2702,1845.2286,0.157368,-422.970915,-422.960894,-422.95995,-423.008538,34.817,-1827.0696371071,-1837.6682641171,-1848.337172135,-1701.167486365
gdb_127279,Cn1cc(nn1)OC=O,7.31842,0.84152,0.76678,5.9527,67.41,-0.2569,-0.0197,0.2371,1400.1153,0.100687,-470.017994,-470.009816,-470.008872,-470.051803,27.905,-1411.1422392,-1418.45271905,-1426.156647043,-1315.349852805
gdb_84413,CC1N=CN(C=O)C1=O,3.23839,1.31472,0.99488,1.5227,68.89,-0.2698,-0.0511,0.2187,1144.3293,0.112753,-454.017339,-454.009231,-454.008287,-454.050406,28.892,-1559.335392149,-1567.578977882,-1575.87590188,-1456.700020109
gdb_127649,Cn1c(ccn1)N2CC2,3.08078,1.46308,1.05627,3.0611,79.73,-0.2101,0.0313,0.2414,1133.8976,0.149432,-398.116072,-398.107829,-398.106884,-398.149496,30.267,-1745.3535326,-1756.178690359,-1766.253974863,-1623.08967904
gdb_25629,CC#Cc1cc[nH]c1C,3.41989,0.96164,0.75768,2.0732,93.5,-0.188,0.0263,0.2144,1504.1472,0.147399,-364.843212,-364.833622,-364.832678,-364.879257,33.913,-1871.6823894621,-1881.6635476161,-1891.739459629,-1751.6794508291
gdb_1593,CC(C#C)C(N)=O,4.02057,2.2378,1.51834,3.0247,59.59,-0.244,0.0284,0.2724,783.103,0.111508,-324.583096,-324.575038,-324.574094,-324.615648,28.782,-1379.8201274651,-1387.2065359041,-1394.911718915,-1288.9944748051
gdb_112362,CCC1NC(=N)NC1=O,2.28572,1.41264,0.92948,1.0982,75.65,-0.2346,-0.0001,0.2344,1258.646,0.148801,-435.334514,-435.325584,-435.32464,-435.368596,32.956,-1745.752000815,-1756.145432382,-1766.221344395,-1623.6450245051
gdb_119123,C[NH2+]CC1(CN1)C([O-])=O,2.49483,1.24421,0.92219,6.9605,72.96,-0.2482,0.0189,0.2671,1296.866,0.159797,-456.341949,-456.33282,-456.331876,-456.376172,33.473,-1762.345848811,-1773.5029588311,-1784.1718668491,-1633.693953631
gdb_79652,CC1C2C3OC3C12C#N,2.79837,1.50762,1.21033,3.5171,73.83,-0.2532,0.0004,0.2536,1040.9027,0.123325,-400.679362,-400.67136,-400.670415,-400.71239,29.853,-1632.5318069631,-1641.731716412,-1650.621008906,-1523.7506117771
gdb_108052,OCC12CC3CC(O1)C23,3.66421,1.3798,1.24995,2.4381,74.27,-0.2397,0.0626,0.3023,1054.7031,0.160311,-422.974243,-422.966739,-422.965795,-423.006255,30.061,-1829.1579870591,-1841.3360542221,-1852.00496224,-1699.7348833181
gdb_18842,O=C1C2C3C1N=CN23,4.22711,2.49183,2.05682,2.7874,57.09,-0.2391,-0.0411,0.198,650.3467,0.08542,-377.482064,-377.476754,-377.47581,-377.511355,20.984,-1264.312035799,-1271.645733482,-1278.164296974,-1182.0612936241
gdb_59741,CC(C)N1CCCC1=O,2.59714,1.29364,1.09124,3.5171,82.59,-0.2303,0.0361,0.2664,1248.4548,0.195018,-404.40938,-404.399853,-404.398908,-404.443856,35.443,-2089.596812383,-2103.1710870711,-2115.618355595,-1941.611364913
gdb_37017,C1C23CC=CC12N=CO3,3.24661,1.89769,1.63407,1.6577,71.54,-0.2369,0.0023,0.2393,856.5065,0.126942,-400.742862,-400.736658,-400.735714,-400.77302,26.06,-1672.3786284631,-1682.7067990941,-1691.596719097,-1561.7964824471
gdb_115183,OCC1COC(=O)C1O,2.59055,1.33953,1.052,2.6134,63.67,-0.2735,0.0014,0.2749,1143.8003,0.136021,-496.132887,-496.124243,-496.123298,-496.166436,31.661,-1655.6994392431,-1665.38378564,-1674.866074139,-1540.099731263
gdb_76321,CC1C(C)C(C)(C)C1=O,1.998,1.50222,1.1827,2.6977,85.65,-0.2286,-0.0119,0.2168,1228.1772,0.202952,-388.316785,-388.306162,-388.305218,-388.351858,39.494,-2180.096787872,-2193.8724929491,-2206.913384987,-2026.1085893081
gdb_37515,O1C2C3C1C1OC3OC21,3.43581,2.22064,1.94925,0.8994,60.44,-0.2399,0.0651,0.305,738.9444,0.11684,-457.728693,-457.72378,-457.722836,-457.757811,21.9,-1539.0825391741,-1549.331643671,-1557.628567669,-1434.329324259
gdb_128112,CNc1c(cno1)C=O,2.7944,1.2822,0.88425,5.2141,74.15,-0.2298,-0.0344,0.1955,1241.5436,0.112077,-453.952235,-453.943582,-453.942637,-453.986238,29.977,-1518.482046213,-1526.383639541,-1534.67993603,-1416.434022597
gdb_87042,CC1CC1(C#N)C1CN1,2.49301,1.31926,1.08352,3.49,80.55,-0.2492,0.0229,0.2721,1204.1403,0.159261,-382.049043,-382.039936,-382.038992,-382.083077,33.645,-1851.896403183,-1863.0685734191,-1873.737481437,-1723.6379561461
gdb_43525,O=C1CC(=O)C(N1)C#C,2.55036,1.41161,1.00964,2.0881,68.67,-0.2532,-0.0474,0.2058,1124.9907,0.099548,-436.706106,-436.697872,-436.696928,-436.739984,29.977,-1512.9806748101,-1520.2572691741,-1527.961197167,-1417.847800374
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_34031,C#CC12CN1CCOC2,3.14867,1.35479,1.16739,0.6118,78.79,-0.229,0.0338,0.2628,1099.8676,0.148156,-401.880088,-401.872122,-401.871178,-401.912402,31.233,-1758.146558583,-1769.1461638441,-1779.222075857,-1635.546360199
gdb_6265,CC(O)CC(=O)C#N,3.3335,1.36595,1.11402,4.6189,62.92,-0.2864,-0.0859,0.2005,1068.1866,0.116193,-399.818578,-399.809625,-399.808681,-399.852931,30.777,-1487.0632980921,-1494.77663872,-1503.074190227,-1387.984647064
gdb_2854,OCC1OC1C=O,6.32084,1.46294,1.2973,1.2588,51.79,-0.2671,-0.0473,0.2198,875.7086,0.099656,-381.563295,-381.556022,-381.555077,-381.595276,24.878,-1242.989907488,-1249.979730239,-1257.091289736,-1158.2874876501
gdb_54509,NC(=O)C12CC1CC=C2,3.15889,1.40993,1.13172,3.3758,77.82,-0.2336,0.0052,0.2388,1098.1776,0.149184,-401.98684,-401.978879,-401.977935,-402.019356,31.392,-1825.134399351,-1836.137142157,-1846.21305417,-1702.660957785
gdb_34755,C#CC1C2C3COC2C13,5.10109,1.19281,1.0998,0.8403,78.05,-0.2389,0.0462,0.2852,1097.4066,0.136893,-384.607595,-384.600643,-384.599699,-384.638817,28.28,-1736.1015399041,-1746.8495140561,-1756.332430064,-1619.8096894971
gdb_74824,NC1=NC2CC2(N1)C#N,3.58161,1.28264,1.06744,4.2082,72.78,-0.2364,0.0069,0.2433,1095.9575,0.114897,-413.003391,-412.995807,-412.994863,-413.035229,29.639,-1526.383639541,-1534.95603999,-1543.252963988,-1422.872892446
gdb_127794,CN1N=NC=C1C1CN1,3.09564,1.36918,1.01555,3.2307,75.03,-0.2472,-0.0069,0.2404,1151.2651,0.138082,-414.157883,-414.149742,-414.148798,-414.191567,29.176,-1622.986140055,-1632.986123479,-1642.469039487,-1507.262812802
gdb_27687,Cc1cc(oc1C#N)C,2.75489,1.32027,0.90253,5.2278,82.44,-0.2334,-0.034,0.1994,1255.8552,0.123792,-400.812882,-400.804097,-400.803153,-400.846618,31.261,-1716.3168086431,-1725.0253785451,-1733.915298548,-1607.979889829
gdb_27975,CC1=CN(C=O)C(=N)O1,3.71241,1.22965,0.92904,5.8335,73.07,-0.2164,-0.0212,0.1952,1197.9538,0.112029,-453.991683,-453.98348,-453.982535,-454.024651,29.792,-1543.2360212451,-1551.419993623,-1559.716290112,-1440.538525814
gdb_120690,CC(=O)C1CN1CCO,3.8011,0.85524,0.80744,3.1537,77.96,-0.2326,-0.0276,0.205,1496.6448,0.168605,-440.26542,-440.255311,-440.254367,-440.3017,35.923,-1862.9273838941,-1874.358715347,-1885.62061937,-1729.1889007601
gdb_23881,C(C(=O)C(F)(F)F)O,3.54769,1.41404,1.24023,3.5023,40.99,-0.2799,-0.0516,0.2283,922.4261,0.065931,-566.03606,-566.02789,-566.026945,-566.071016,26.997,-1072.7749536931,-1077.424167874,-1083.349107852,-1000.6183212921
gdb_41952,C1CC2COCC(C1)O2,2.25719,1.94598,1.62563,0.4287,76.74,-0.2281,0.0774,0.3055,968.9035,0.187178,-424.243819,-424.236732,-424.235788,-424.274862,29.698,-1997.976733329,-2012.1935772331,-2024.0484772611,-1854.574611595
gdb_71240,OC12CC3C(CC13)CC2,2.64215,1.77634,1.6191,1.3724,80.66,-0.2465,0.0797,0.3262,961.1639,0.185413,-387.07657,-387.069428,-387.068484,-387.107365,30.964,-2029.7023333511,-2043.885291769,-2055.740191797,-1886.400613057
gdb_86705,OC1CC(C=O)C1C=O,2.03986,1.59477,1.13095,5.9088,69.89,-0.2382,-0.0313,0.2069,1109.8204,0.1333,-458.958105,-458.949073,-458.948129,-458.992458,32.196,-1682.6980139681,-1692.139514382,-1701.62243039,-1567.858846896
gdb_130462,c1cc-2cnocc2c1,4.05007,1.61977,1.15703,1.8401,81.82,-0.2144,-0.0608,0.1536,969.1244,0.1039,-399.555025,-399.548954,-399.54801,-399.585338,24.596,-1554.8518403441,-1563.486364184,-1571.190292177,-1457.7379199951
gdb_95425,CC1CC(C=O)=CCO1,2.82642,1.18337,0.86229,2.6454,81.06,-0.251,-0.0548,0.1962,1326.1503,0.158774,-423.057,-423.048343,-423.047399,-423.090401,32.344,-1881.0887493721,-1892.5432986581,-1903.212206676,-1752.537255632
gdb_10335,COC(C=O)C(C)C,2.19762,1.82428,1.0752,1.8038,72.42,-0.2433,-0.0308,0.2125,1143.0702,0.173149,-386.14424,-386.134112,-386.133168,-386.179598,35.155,-1839.3380655661,-1850.757474348,-1862.02000588,-1707.770763572
gdb_3144,C1CC2(C1=O)CC2,4.03508,2.74489,1.9193,2.8435,62.57,-0.2365,-0.0174,0.2191,693.9339,0.12479,-308.517192,-308.510593,-308.509649,-308.547837,24.532,-1487.068945673,-1496.260069996,-1504.558249012,-1388.669259383
gdb_58330,CC(O)C(C)CCC=O,3.37325,0.66804,0.58374,3.6077,83.67,-0.246,-0.0174,0.2286,1910.9394,0.202052,-425.442505,-425.431148,-425.430204,-425.480084,40.27,-2122.3113665891,-2135.625852551,-2148.666744589,-1969.639681907
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_104843,CC1CCC1(CO)CO,2.21834,1.20833,1.13001,3.1861,81.39,-0.2419,0.0575,0.2994,1275.0124,0.204974,-425.41108,-425.400926,-425.399982,-425.445739,38.396,-2102.5918962641,-2116.6612755531,-2129.7021675911,-1948.0878853021
gdb_77599,CC12CC=CC1(O)C2O,2.35942,1.65412,1.35482,1.8486,76.28,-0.2188,0.0133,0.2321,1039.9649,0.158103,-423.015199,-423.006399,-423.005455,-423.047917,34.385,-1854.8582456631,-1866.2230611621,-1876.89196918,-1725.8781632761
gdb_67931,CC12NC(=O)C1C2C=O,1.98627,1.88005,1.26229,4.809,70.29,-0.2453,-0.0461,0.1992,1034.6172,0.122899,-437.888933,-437.880596,-437.879652,-437.922066,30.622,-1627.3636428391,-1636.352709264,-1645.242629267,-1518.392312426
gdb_27135,OC1=C(NC=N1)OC=N,3.49332,1.192,0.91133,2.5914,67.43,-0.2028,0.0097,0.2125,1195.297,0.101544,-470.025613,-470.017383,-470.016439,-470.059784,29.28,-1415.923230271,-1423.201079653,-1430.905007646,-1320.358002134
gdb_26873,CC1=C(O)C=CC(=N)O1,2.95402,1.44485,0.97653,3.3914,79.97,-0.1951,-0.0453,0.1497,1154.4067,0.123552,-437.921739,-437.913138,-437.912193,-437.955056,31.687,-1647.9497030931,-1656.773107142,-1665.662399636,-1539.0938343361
gdb_133287,CN=C1ON=C(F)C=C1,4.77976,1.06188,0.87355,2.3037,71.75,-0.239,-0.0808,0.1581,1227.729,0.099196,-477.944213,-477.936328,-477.935383,-477.977208,28.513,-1416.888339113,-1424.383306609,-1432.086607093,-1320.980491062
gdb_44922,N=C1OC2OC1CC2=O,3.21854,1.51512,1.48881,1.009,61.94,-0.2567,-0.043,0.2136,913.1026,0.102584,-473.84776,-473.841242,-473.840298,-473.878834,25.516,-1465.193981933,-1473.546754232,-1481.250682225,-1368.045548589
gdb_50505,O=CN1CCC(C1)C#C,5.20789,0.86912,0.76917,3.557,80.33,-0.2427,0.0243,0.267,1429.4829,0.14806,-401.952663,-401.943882,-401.942938,-401.986881,32.006,-1803.688024258,-1814.176209684,-1824.252121697,-1682.28260301
gdb_8203,CC12CC1(C)CCC2,2.59475,2.26476,1.55861,0.1388,81.66,-0.2464,0.0848,0.3312,947.1678,0.201268,-313.089395,-313.081193,-313.080249,-313.121054,32.866,-2077.9314200731,-2092.337771695,-2104.786295237,-1931.1840478601
gdb_82788,OC1C2CC3C4C3N2C14,3.02678,1.91231,1.76739,1.3409,73.05,-0.2223,0.0629,0.2852,858.5072,0.150938,-401.888035,-401.881653,-401.880709,-401.918441,27.092,-1763.1333726061,-1775.1269521231,-1785.202864136,-1639.33588705
gdb_113408,OCC1CC11C2CN1C2,3.05565,1.34457,1.0963,2.7143,80.43,-0.227,0.0689,0.2959,1158.5033,0.171295,-403.038236,-403.029962,-403.029018,-403.071205,32.154,-1857.0432320011,-1869.6266699781,-1880.888574001,-1721.4830902401
gdb_40687,C1OC1C1OC11COC1,4.12756,0.94749,0.88139,1.6695,69.4,-0.2574,0.0555,0.3129,1328.4675,0.134355,-458.883825,-458.875628,-458.874684,-458.917651,29.619,-1636.0866454481,-1646.0521158771,-1655.5350318851,-1520.916781133
gdb_74475,CC1=CC2(CN2)C2NC12,3.06139,1.41527,1.10773,2.2729,83.75,-0.214,0.0105,0.2245,1143.9095,0.160675,-382.026294,-382.018384,-382.01744,-382.058433,31.379,-1837.621200942,-1849.5444994511,-1860.213407469,-1708.17362435
gdb_133685,CC(CC(F)(F)F)C#N,2.5261,1.11544,0.91845,4.3654,58.33,-0.3272,0.0266,0.3538,1245.8088,0.10809,-548.341914,-548.332832,-548.331888,-548.376856,31.855,-1484.915334785,-1492.5477267521,-1500.8446507501,-1383.77029662
gdb_128100,Cc1c(n(nn1)C)NC,2.06174,1.75917,1.01523,4.905,79.47,-0.2164,0.014,0.2303,1200.9439,0.159379,-415.386718,-415.376895,-415.37595,-415.42214,34.038,-1766.239542156,-1776.96116093,-1787.629441439,-1638.235863773
gdb_64640,NC1(C=CNC1=O)C#C,2.31709,1.61876,1.38673,2.759,73.06,-0.2261,-0.0186,0.2075,996.2209,0.112182,-416.798472,-416.789955,-416.789011,-416.831375,32.159,-1558.670232609,-1566.6577946701,-1574.954718668,-1456.187972765
gdb_66843,OC12C3C4OC1C4C23O,2.78724,1.94227,1.46991,1.8483,63.38,-0.2345,0.0638,0.2983,881.114,0.111857,-457.655878,-457.649003,-457.648059,-457.686682,28.178,-1493.3904713391,-1502.408403178,-1510.705327176,-1389.6952365981
gdb_53523,CC#CCC(C=O)C#N,2.66622,0.8525,0.67133,2.7426,78.45,-0.2596,-0.0551,0.2046,1629.7505,0.120819,-400.746015,-400.735707,-400.734763,-400.783769,33.833,-1674.3571643401,-1682.1100380351,-1690.999958038,-1568.5415766881
gdb_89306,CC12CC(C)(C1)C(O)C2,2.58268,1.49917,1.17955,1.2633,85.69,-0.2567,0.0794,0.3361,1167.6783,0.205727,-388.296896,-388.287798,-388.286854,-388.329663,36.691,-2167.6162613711,-2182.3489176731,-2195.389809711,-2012.1810270531
gdb_42067,C1CN=COCC#CC1,2.55051,1.66052,1.10335,1.1608,79.29,-0.247,0.0024,0.2494,1096.9697,0.149068,-401.905772,-401.897672,-401.896727,-401.938252,30.851,-1774.263499739,-1785.179018794,-1795.254303298,-1651.767467849
gdb_100850,CCN(C)C(C=O)C#C,2.11066,1.22836,0.82678,2.4473,83.68,-0.2298,-0.0354,0.1943,1414.896,0.166518,-403.099943,-403.089162,-403.088218,-403.136383,38.044,-1895.764929864,-1906.775202778,-1918.037106801,-1762.3828718421
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_88265,CC1NC1C(=O)C(C)=O,2.4586,1.24831,1.09004,2.9983,74.19,-0.2323,-0.052,0.1803,1216.9151,0.144569,-439.087295,-439.077422,-439.076478,-439.123175,34.632,-1751.494963183,-1761.2972812721,-1771.373193285,-1630.876438221
gdb_73865,CC1=C(C)CC2(CO2)C1,2.9298,1.21248,0.93717,1.8767,86.4,-0.2241,0.0322,0.2563,1317.8533,0.181013,-387.10058,-387.091279,-387.090335,-387.134714,35.042,-2044.768824441,-2057.5969909281,-2069.451890956,-1903.562356698
gdb_105544,OCC1(CCO1)C1CN1,2.58677,1.41042,1.13472,2.2494,73.61,-0.2444,0.0608,0.3052,1144.7004,0.17149,-440.233924,-440.225071,-440.224127,-440.267646,33.244,-1843.1633604301,-1855.3828431871,-1866.64474721,-1707.8197092741
gdb_75334,CC1=CCC2CC2C1=O,2.55315,1.65139,1.14651,3.4438,82.69,-0.2336,-0.0383,0.1953,1107.2294,0.16043,-385.927598,-385.919483,-385.918539,-385.96015,31.478,-1936.5636825171,-1948.3589691901,-1959.027877208,-1807.7354573081
gdb_56542,CC(C#C)C([NH3+])C([O-])=O,2.8985,1.0594,0.9278,4.3288,73.33,-0.2572,0.0082,0.2654,1295.5244,0.146111,-439.088321,-439.078519,-439.077575,-439.123186,35.919,-1752.1387874171,-1761.9856586451,-1772.061570658,-1630.88334082
gdb_88309,CN1CC1C(=O)CC#N,4.31469,0.85174,0.80317,4.7066,75.89,-0.2475,-0.0483,0.1992,1432.6899,0.134112,-418.000818,-417.991536,-417.990592,-418.035882,32.719,-1685.301548809,-1694.586171973,-1704.069087981,-1570.804374142
gdb_98507,OCC(=O)C1(CN1)C#C,2.37857,1.36002,0.93415,1.844,72.86,-0.2652,-0.0443,0.2209,1217.321,0.121673,-437.833764,-437.824633,-437.823689,-437.867887,33.349,-1592.744598818,-1601.235423097,-1610.1253431,-1484.394502315
gdb_131797,C(CO)c1[nH]c(=O)on1,6.72075,0.75875,0.68759,4.8373,63.41,-0.2564,-0.0012,0.2552,1525.9814,0.112314,-491.101249,-491.09266,-491.091715,-491.135834,30.031,-1475.3138195761,-1483.254945971,-1491.55124246,-1373.374982526
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_115007,COC1CC=CC1(C)O,2.23265,1.47677,1.11589,0.9167,80.26,-0.2438,0.0209,0.2646,1198.1024,0.180523,-424.226321,-424.216519,-424.215575,-424.260827,36.59,-1986.9965808471,-1999.509737816,-2011.364637844,-1845.76752278
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_74805,CC1=CN2CC2(C)C1=O,2.71985,1.62758,1.16629,2.4282,79.38,-0.2369,-0.046,0.1909,1089.8192,0.146958,-401.968458,-401.959769,-401.958825,-402.001706,32.202,-1813.599528913,-1824.1454451671,-1834.22135718,-1691.585423935
gdb_6603,CCC12CC(C)(C1)O2,4.70648,1.3872,1.3197,1.6064,75.95,-0.2269,0.0953,0.3222,1046.2498,0.175519,-348.959036,-348.950651,-348.949707,-348.991478,32.164,-1859.7967414931,-1872.3105259711,-1883.573057503,-1726.655646927
gdb_119991,COC1C(C)C1CCO,2.27454,0.94967,0.79693,2.5763,82.77,-0.2385,0.0754,0.314,1568.7381,0.203584,-425.395727,-425.384712,-425.383767,-425.432488,39.087,-2092.9577505871,-2106.486844627,-2119.527109156,-1939.772763543
gdb_55067,CC(=O)C1CN1CC=O,3.63084,0.85156,0.77145,4.4519,75.33,-0.2426,-0.036,0.2066,1493.8721,0.143866,-439.076527,-439.066716,-439.065772,-439.112823,33.802,-1744.737946271,-1754.5791699181,-1764.655081931,-1624.380465053
gdb_114183,CCC1CC2(CO2)C1=O,3.56982,1.06211,0.9022,3.2304,77.62,-0.2403,-0.0385,0.2019,1333.8831,0.157365,-423.014111,-423.005024,-423.00408,-423.04847,33.206,-1854.1755158711,-1865.3602362871,-1876.029144305,-1726.2251757531
gdb_7002,CC1OC(=O)C1(C)O,2.57695,2.07701,1.5723,3.4833,60.56,-0.2586,0.0042,0.2628,880.9209,0.128149,-420.908299,-420.899792,-420.898848,-420.940955,30.732,-1555.2923516621,-1564.174114048,-1573.06466156,-1448.515420222
gdb_12081,OCC1(O)CC2NC12,3.81374,1.64036,1.50466,1.0863,63.89,-0.2289,0.0617,0.2905,893.9988,0.141994,-400.940146,-400.932409,-400.931464,-400.971859,29.861,-1563.0056922901,-1573.25918935,-1582.742105358,-1448.89945573
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_104345,COC1(C)CC=CCO1,3.04738,1.30929,1.17016,1.4523,79.85,-0.2434,0.0236,0.267,1163.3251,0.181594,-424.230758,-424.221626,-424.220681,-424.264126,35.062,-1989.7808382801,-2002.7144262791,-2014.568698798,-1847.837674971
gdb_132377,c1c(cc(cc1F)F)N,1.80608,1.75599,0.89099,2.9227,69.03,-0.2147,0.0071,0.2218,1167.1062,0.10072,-486.003869,-485.996507,-485.995563,-486.035541,29.106,-1506.3673574591,-1514.1911396711,-1521.895067664,-1410.0246456711
gdb_58281,CC(CC([O-])=O)[NH+](C)C,3.00473,0.87602,0.76561,15.5352,82.66,-0.1602,-0.0006,0.1596,1554.0247,0.19279,-441.446778,-441.43614,-441.435196,-441.48341,38.564,-1976.3885412021,-1989.2650258821,-2001.7129219151,-1829.499979464
gdb_14144,OC1CC11COC=N1,4.37044,1.67909,1.45626,1.834,62.33,-0.2295,0.0205,0.25,862.1944,0.11955,-399.78861,-399.781586,-399.780642,-399.819928,26.335,-1468.2581083801,-1477.1819138691,-1485.479465376,-1367.2749675371
gdb_5772,C1NC1C1=NC=CO1,6.28326,1.46815,1.2928,2.2006,64.34,-0.2353,-0.0002,0.2351,919.0024,0.109502,-378.719826,-378.71334,-378.712396,-378.75138,23.672,-1413.167210743,-1421.54006333,-1429.244618832,-1318.965559663
gdb_52997,CC#CC12CN1CC2O,3.23525,0.94945,0.83987,2.3037,84.17,-0.2277,0.0214,0.249,1441.5294,0.146157,-401.875819,-401.866448,-401.865504,-401.911674,33.629,-1755.467722662,-1765.5856777781,-1775.661589791,-1635.0895336471
gdb_97832,CCC#CC1OCC1=O,3.92308,0.70855,0.64109,1.2735,80.59,-0.244,-0.0357,0.2083,1766.9761,0.133191,-421.792253,-421.782718,-421.781774,-421.829102,32.734,-1715.3002440631,-1724.4267349591,-1733.909650967,-1602.283363127
gdb_673,C1C2CCCC12,5.54659,4.21741,3.10185,0.1741,59.15,-0.2611,0.0913,0.3524,507.8818,0.146218,-234.503085,-234.497918,-234.496974,-234.531247,20.793,-1518.397960007,-1529.376229962,-1538.268032492,-1414.452349175
gdb_53726,C(=O)C(=O)C#CC(=O)N,4.54806,0.6244,0.59109,4.8435,70.08,-0.27,-0.1224,0.1477,1763.5857,0.073957,-472.623782,-472.614192,-472.613248,-472.660676,31.054,-1324.9883910451,-1329.6363502081,-1336.154286191,-1244.8630218531
gdb_5390,CNc1cccnc1,5.08715,1.55094,1.20056,3.4201,76.15,-0.2027,-0.0115,0.1912,982.0214,0.133448,-342.83746,-342.830341,-342.829397,-342.868732,26.868,-1623.316837298,-1633.070209685,-1641.960757197,-1515.82329058
gdb_69841,OC12CC1N1CC1CC2,3.0251,1.5405,1.25458,2.567,78.06,-0.2171,0.0728,0.29,1052.8927,0.172741,-403.108959,-403.101335,-403.100391,-403.140359,31.858,-1901.4225510081,-1914.4138698351,-1925.675773858,-1764.8778476261
gdb_106649,CCC12CC1(O)C(=N)N2,2.80863,1.25431,1.03258,3.0124,78.84,-0.2169,0.016,0.2329,1226.9478,0.158183,-419.170734,-419.161502,-419.160558,-419.204715,34.753,-1791.5827481391,-1802.675852241,-1813.344760259,-1663.0350194531
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_121059,COCC1CCC(=O)N1,3.07801,0.96275,0.81423,4.3523,76.51,-0.2352,0.0376,0.2728,1459.1972,0.171628,-440.32596,-440.316681,-440.315736,-440.360999,33.386,-1900.9167787541,-1912.8689426771,-1924.130219191,-1766.3995569511
gdb_32446,Cc1c(c(c[nH]1)OC)O,3.23974,1.2177,0.89503,2.48,76.94,-0.1783,0.055,0.2333,1292.2588,0.146018,-439.10687,-439.096786,-439.095842,-439.142051,35.485,-1763.7784518581,-1773.448365548,-1783.524277561,-1642.721298105
gdb_7778,CC1CCN=C(C)O1,3.1431,1.87494,1.24431,1.9314,73.38,-0.2375,0.0347,0.2722,1012.412,0.165971,-365.099992,-365.091818,-365.090874,-365.132357,30.585,-1799.643728753,-1811.400737377,-1822.070272904,-1672.8316899611
gdb_123786,c1cn[nH]c1NC2CC2,5.2198,0.97031,0.84756,3.8284,79.21,-0.1943,0.0465,0.2407,1346.8384,0.150404,-398.125129,-398.117117,-398.116173,-398.158371,30.512,-1751.0368816131,-1762.0069939511,-1772.082905964,-1628.658821415
gdb_108663,CC1CCC(C)=C1CO,2.07171,1.40155,0.95118,1.3717,88.79,-0.2219,0.0233,0.2452,1339.2744,0.205269,-388.312857,-388.302673,-388.301729,-388.348054,37.783,-2177.6319325201,-2191.6831140481,-2204.724006086,-2023.7215450721
gdb_101060,CCC(O)C1(CN1)C#C,2.22319,1.32239,0.93141,2.8245,81.58,-0.2394,0.0391,0.2785,1311.8498,0.168385,-403.086511,-403.076323,-403.075379,-403.121531,37.721,-1887.336228976,-1898.718614727,-1909.98051875,-1753.063108174
gdb_24824,C#Cc1c[nH]cnc1=O,3.13636,1.51885,1.0233,7.2721,77.25,-0.2318,-0.0497,0.182,1064.2254,0.090406,-415.629875,-415.622442,-415.621498,-415.662001,27.902,-1453.21671765,-1460.107393979,-1467.218325967,-1363.617845085
gdb_40647,C1CN1C1C2CCOC12,3.19655,1.2519,1.21969,1.8881,79.51,-0.2167,0.0806,0.2973,1139.8161,0.172605,-403.094629,-403.086747,-403.085802,-403.127477,30.401,-1892.430347038,-1905.2597685431,-1916.521045057,-1756.794276688
gdb_116716,COC=NC1CC=CC1,6.02071,0.67842,0.63794,2.807,86.81,-0.233,0.0229,0.256,1778.8334,0.170465,-403.152753,-403.14341,-403.142466,-403.18829,33.246,-1928.903680154,-1940.8163110101,-1952.078215033,-1794.954981505
gdb_34962,N#CC1C2CC3CC1N23,3.13048,1.56245,1.48985,2.2897,74.24,-0.2443,0.0165,0.2608,943.0285,0.139067,-380.830352,-380.823582,-380.822638,-380.861573,26.908,-1715.008452378,-1725.8700056591,-1735.352921667,-1598.3557842961
gdb_76041,CN1C(C#C)C1(C)C=O,2.64528,1.17768,1.04198,2.876,81.35,-0.2359,-0.0326,0.2032,1223.4467,0.143332,-401.895864,-401.885843,-401.884899,-401.930629,36.027,-1768.0461405671,-1777.7562148331,-1787.832126846,-1646.983966742
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_111011,COC1C2CC1(O)CO2,2.60614,1.50067,1.18067,2.249,71.19,-0.2323,0.0661,0.2984,1104.2122,0.159058,-460.120489,-460.112146,-460.111202,-460.153357,32.181,-1784.2528155101,-1795.903775113,-1806.572683131,-1655.1108358011
gdb_36236,C#CCC1C2C3C1CN23,4.60969,1.07205,0.97437,1.1467,80.11,-0.2396,0.0508,0.2904,1219.5117,0.147886,-364.70496,-364.69732,-364.696376,-364.737314,30.121,-1784.9280151941,-1796.1328158981,-1806.208727911,-1662.6089408421
gdb_116002,CCC1=CCCC1CO,1.92235,1.29775,0.89801,1.3638,88.12,-0.2262,0.031,0.2571,1412.4818,0.205754,-388.30794,-388.297863,-388.296919,-388.34368,36.98,-2174.546470767,-2188.6647957581,-2201.705687796,-2020.9768207061
gdb_15364,CCC1CN1CC=O,5.54991,0.89079,0.8329,3.0688,73.26,-0.2383,-0.022,0.2162,1400.2157,0.163192,-365.039191,-365.030046,-365.029101,-365.074022,31.951,-1761.490554044,-1772.6382514291,-1783.307159447,-1636.2259524461
gdb_79767,OC1C2C3OC4C(C23)C14,2.75864,2.03818,1.89662,2.1081,67.96,-0.2307,0.078,0.3087,824.8089,0.139381,-421.806072,-421.79999,-421.799046,-421.836234,26.242,-1723.971790934,-1735.265070407,-1744.747986415,-1606.758757315
gdb_5070,Cc1c(coc1N)N,3.28231,1.98808,1.25728,1.6174,68.17,-0.1824,0.0394,0.2218,939.2789,0.130847,-379.94572,-379.937202,-379.936258,-379.978614,30.963,-1554.575108875,-1563.449968662,-1572.340516174,-1447.843358083
gdb_684,O=C1CC2OC12,8.31088,3.61027,2.9094,2.7712,43.08,-0.2489,-0.031,0.2179,444.2643,0.072489,-305.134491,-305.129673,-305.128729,-305.162619,17.466,-1014.7780618771,-1020.642760991,-1025.976587491,-950.411953711
gdb_129591,C(#N)c1c(onc1O)N,2.09456,1.90868,0.99905,3.5757,64.49,-0.2409,-0.0147,0.2262,1062.5084,0.078308,-468.822086,-468.814313,-468.813369,-468.854351,28.679,-1288.550825942,-1294.338341449,-1300.8562774321,-1205.160527423
gdb_42775,O=C1C2CC11NCC1O2,2.51236,1.99453,1.64431,3.5544,68.82,-0.2203,-0.0229,0.1974,877.4538,0.125583,-437.79718,-437.790499,-437.789555,-437.828027,27.11,-1569.7878095621,-1579.8160308911,-1588.705950894,-1459.3819935751
gdb_97456,CC(=O)CCOC=NC,7.39557,0.49531,0.4696,1.4524,81.84,-0.2481,-0.0205,0.2276,2322.4633,0.166534,-440.302308,-440.291083,-440.290139,-440.341448,37.014,-1886.074935886,-1896.805967295,-1908.067871318,-1754.131128492
gdb_93787,CC1CCC(C)C(=O)O1,2.38465,1.42668,1.03893,4.291,78.93,-0.2535,0.0163,0.2698,1233.7284,0.182866,-424.286532,-424.277398,-424.276454,-424.320616,34.45,-2024.7795252461,-2037.7118582271,-2049.566758255,-1883.2856583811
gdb_112009,CCC1C=CC2CC12C,2.46982,1.36951,1.0666,0.27,90.69,-0.2225,0.0225,0.245,1264.603,0.206041,-351.163825,-351.154677,-351.153733,-351.197335,35.906,-2220.788863995,-2235.4907723561,-2248.531664394,-2066.0758925361
gdb_13349,O=CCC1COCO1,6.11509,1.08799,0.97454,2.4204,61.57,-0.2518,-0.0252,0.2266,1143.5164,0.129827,-420.878894,-420.870913,-420.869968,-420.913276,26.97,-1536.8404495171,-1546.052281637,-1554.94220164,-1431.1465986111
gdb_76740,CC1C(O)C2(C)NC12C,2.01255,1.76944,1.1451,2.8618,82.47,-0.2264,0.0675,0.2939,1176.4395,0.192822,-404.324337,-404.314467,-404.313523,-404.358241,37.705,-2036.2315644961,-2049.590603597,-2062.03849963,-1887.8871818781
gdb_47339,C1COC(=O)C=C1C#N,3.38383,1.18329,0.89824,3.3704,72.41,-0.2873,-0.0973,0.19,1193.2723,0.102387,-436.743745,-436.736231,-436.735287,-436.776174,27.405,-1536.5994860611,-1544.327886905,-1552.031814898,-1440.557351084
gdb_41293,C1CC23CC4CC2C4C13,3.50231,1.67185,1.58005,0.088,85.86,-0.242,0.0955,0.3375,955.0439,0.186477,-349.887412,-349.881093,-349.880149,-349.917518,28.435,-2047.679838692,-2062.3798645261,-2074.234764554,-1904.201788369
gdb_47965,O=CC#CC1(CN1)C#C,3.04638,0.84469,0.69407,3.2447,83.97,-0.2599,-0.0707,0.1893,1542.2392,0.097919,-399.452265,-399.44312,-399.442175,-399.487325,31.789,-1490.3690155041,-1497.0745766781,-1504.777877162,-1396.233880378
gdb_124137,CC#Cc1cnnnn1,6.21842,0.84928,0.75072,6.4154,81.67,-0.2536,-0.0976,0.156,1434.851,0.087519,-411.709722,-411.701474,-411.70053,-411.744892,27.769,-1342.446318934,-1348.8249479191,-1355.9358799071,-1254.3973935991
gdb_58518,CC(O)C1(C)CN2CC12,2.62156,1.27218,1.20497,1.906,80.72,-0.2272,0.0647,0.2919,1187.0672,0.193123,-404.300019,-404.290566,-404.289622,-404.333727,36.733,-2020.9718006341,-2034.592510988,-2047.040407021,-1872.504426252
gdb_51678,O=COC1CN2CCC12,4.05355,0.98163,0.89445,2.2999,73.28,-0.228,0.0022,0.2302,1310.2388,0.147858,-439.05453,-439.046373,-439.045429,-439.089076,29.544,-1730.9346307981,-1741.813754331,-1751.889666344,-1609.47900883
gdb_114427,CCC1CC2C3CC1C23,3.61297,1.20493,1.08144,0.2285,87.88,-0.2482,0.0859,0.3342,1236.694,0.208476,-351.144073,-351.136077,-351.135132,-351.176412,32.699,-2208.394306227,-2223.8191049561,-2236.859369485,-2052.9465217291
gdb_119470,COCC12CC(C)C1N2,4.13654,0.87569,0.80573,0.8698,83.79,-0.2463,0.0827,0.3289,1535.4802,0.193438,-404.299691,-404.290031,-404.289087,-404.334577,35.565,-2020.7659776821,-2034.2567936731,-2046.704689706,-1873.0378089021
gdb_121630,CCCOC(=O)N(C)C,4.03269,0.7284,0.62906,2.3491,82.0,-0.234,0.0656,0.2996,1849.7327,0.191821,-441.533398,-441.521873,-441.520929,-441.571907,38.597,-2030.7433707821,-2043.063254979,-2055.5111510121,-1885.032643437
gdb_31322,CCc1ccoc1C=O,2.31739,1.3789,0.91863,4.4651,80.18,-0.2418,-0.0539,0.188,1260.9349,0.135738,-421.874989,-421.866468,-421.865523,-421.909168,30.66,-1767.2178286871,-1776.980613709,-1786.462902208,-1652.5254987211
gdb_45960,N=C1OCC(=O)C2CC12,2.95172,1.52315,1.16674,1.3138,71.36,-0.2541,-0.0323,0.2218,1037.7316,0.125479,-437.90422,-437.896678,-437.895734,-437.936796,28.521,-1636.956372922,-1646.444309002,-1655.334229005,-1527.6355199961
gdb_85345,CC1CC(=O)C=C1C#N,2.86379,1.2429,0.91003,2.5712,79.99,-0.261,-0.0938,0.1672,1226.3764,0.124445,-400.808074,-400.799764,-400.79882,-400.841545,30.353,-1713.299745371,-1722.306382048,-1731.196302051,-1604.796536672
gdb_18987,C1CC2C1C1COC21,3.70169,2.15758,2.03982,1.6764,69.55,-0.2399,0.0665,0.3064,767.5698,0.156185,-347.74423,-347.737987,-347.737043,-347.774709,25.304,-1725.3466631531,-1737.427466421,-1747.504005943,-1604.344730192
gdb_3545,O=C1C2C3CC1N23,5.97513,2.93734,2.52108,2.971,53.61,-0.2503,-0.0161,0.2343,547.1379,0.091679,-323.329494,-323.324515,-323.323571,-323.358079,19.286,-1221.0252099611,-1228.566613123,-1235.085804124,-1141.08119087
gdb_18952,O=CC1C2C3OC2C13,7.39745,1.35016,1.32549,1.242,62.24,-0.2505,-0.0314,0.219,897.2486,0.106361,-382.44361,-382.43739,-382.436446,-382.474266,23.604,-1400.714294638,-1409.2546921281,-1416.95924763,-1306.309330642
gdb_4226,C(C=O)C(F)(F)F,5.17434,1.61232,1.59733,1.5037,37.03,-0.2745,-0.0448,0.2297,741.196,0.061541,-490.831786,-490.825028,-490.824084,-490.863587,22.491,-985.115083938,-989.761788083,-995.0949870741,-920.361802719
gdb_73963,C1COCC(=C1C=O)N,2.41817,1.43915,0.93373,4.3479,79.19,-0.2204,-0.0362,0.1842,1216.9821,0.148462,-439.1089,-439.100367,-439.099422,-439.141984,32.236,-1765.0522951281,-1775.695475277,-1785.770759781,-1642.679255002
gdb_101262,CC(CO)C1NC1C#C,3.07357,0.91866,0.80658,1.4014,81.7,-0.246,0.0317,0.2777,1461.981,0.168822,-403.077792,-403.067669,-403.066725,-403.113405,37.213,-1881.864978005,-1893.288151841,-1904.550055864,-1747.96397004
gdb_42005,C1CC2CCOCC2=C1,3.25779,1.39677,1.05197,1.1224,84.23,-0.2265,0.0254,0.2519,1174.9404,0.185893,-387.108254,-387.10047,-387.099526,-387.140786,30.649,-2049.584328507,-2063.364426147,-2075.219326175,-1907.3725913461
gdb_99669,CNC(C#N)C1CCC1,2.53728,1.10367,0.81408,3.1439,83.76,-0.2465,0.0302,0.2767,1448.9753,0.182948,-383.264327,-383.25456,-383.253616,-383.299637,35.204,-1986.646430825,-1999.1815506091,-2011.036450637,-1845.8177235
gdb_18878,OC1C2C3OCC1C23,3.27719,2.50079,2.12149,2.823,62.96,-0.222,0.0704,0.2924,716.3526,0.132438,-383.701309,-383.695118,-383.694174,-383.731309,25.023,-1562.080116515,-1572.415817254,-1581.306364766,-1453.8925448431
gdb_28837,NC1=CN=CC(=N)N=C1,3.20085,1.43495,1.0867,4.3449,83.06,-0.2164,-0.0683,0.1481,1078.5555,0.114639,-412.994291,-412.986692,-412.985748,-413.026353,29.182,-1520.673307641,-1529.236295455,-1537.533219453,-1417.303122562
gdb_24928,N=C1OC2=C(O1)C=CC2,5.0477,1.33581,1.06324,3.8033,70.88,-0.2002,-0.0285,0.1716,1052.6112,0.102167,-436.698,-436.691299,-436.690355,-436.729204,26.128,-1507.894086856,-1516.132652517,-1523.83658051,-1411.083253354
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_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_55685,CC(=O)NC1(CCC1)C,3.1793,1.01482,0.98993,3.3385,83.07,-0.2358,0.0369,0.2726,1362.062,0.192638,-404.383227,-404.372971,-404.372027,-404.419289,37.518,-2073.185569506,-2086.302390133,-2098.750286166,-1926.19535131
gdb_112610,CC1(CO)CC(CO)O1,2.95275,0.98218,0.91872,2.1663,74.71,-0.2508,0.0601,0.3108,1380.8674,0.181123,-461.346282,-461.336464,-461.335519,-461.381257,36.586,-1925.5973352331,-1938.0998245491,-1949.954097068,-1784.4065552151
gdb_26482,CC1(CN1)C1=NC=CO1,3.65982,1.30574,1.0794,2.2394,74.62,-0.2361,0.0027,0.2387,1126.9639,0.137168,-418.013631,-418.005736,-418.004792,-418.046787,29.59,-1693.341821626,-1703.496799773,-1712.979715781,-1577.647359787
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_10392,CCC1(CCC1)OC,2.51579,1.85098,1.3617,1.0348,77.76,-0.2418,0.0802,0.322,1044.0967,0.19904,-350.192886,-350.183629,-350.182685,-350.226374,34.507,-2006.197101229,-2019.9408033471,-2032.389326889,-1860.3414193051
gdb_124410,CC(C#C)N1N=CC=N1,3.2538,1.19925,1.1022,0.4526,76.45,-0.2615,-0.0051,0.2564,1152.4983,0.124705,-396.897548,-396.889238,-396.888293,-396.931382,30.168,-1608.570375798,-1617.576384966,-1626.46567746,-1499.9347627
gdb_24170,C(C1CO1)N1C=CC=C1,5.01648,0.96089,0.85153,3.0572,78.89,-0.2013,0.0442,0.2455,1346.2439,0.148959,-401.952994,-401.944984,-401.94404,-401.986937,29.817,-1803.895729737,-1814.867724602,-1824.943636615,-1682.317743514
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_62220,CN(CCCC#N)C=O,4.68538,0.56478,0.55072,3.4597,79.08,-0.2543,0.0166,0.2709,1964.7577,0.158277,-419.248917,-419.238641,-419.237697,-419.285856,34.819,-1840.643284286,-1851.081268992,-1861.75017701,-1713.9517272221
gdb_112656,CC1OC(CO)CC1=O,2.6222,1.27171,1.02969,0.9516,71.27,-0.2536,-0.0334,0.2203,1204.9062,0.158077,-460.186563,-460.177436,-460.176492,-460.221088,33.591,-1825.7148451761,-1836.8738377231,-1847.542745741,-1697.6126478801
gdb_10581,NC1CC1(C#N)C#N,2.71583,1.89415,1.33446,4.2437,65.41,-0.2636,-0.0137,0.2499,904.8852,0.095717,-357.645868,-357.638057,-357.637113,-357.677969,28.075,-1354.82958154,-1361.482431958,-1368.593991455,-1267.604575522
gdb_101691,CC1(CC(O)CO)CN1,3.34371,0.84532,0.75602,3.4697,78.7,-0.2424,0.0563,0.2987,1569.4957,0.193065,-441.4549,-441.444713,-441.443768,-441.490341,38.163,-1981.4851693001,-1994.644660539,-2007.091929063,-1833.849244343
gdb_56167,CC(=O)OCC1(C)CN1,3.50704,0.90553,0.77048,1.4403,76.33,-0.2446,0.0082,0.2528,1515.6383,0.168703,-440.301988,-440.291776,-440.290831,-440.33866,35.852,-1885.8741330061,-1897.240831032,-1908.502107546,-1752.3816334
gdb_107233,CC12NC1C1CC21CO,2.85258,1.42765,1.10705,2.7755,79.0,-0.198,0.0699,0.2679,1145.9971,0.169871,-403.058248,-403.049341,-403.048397,-403.091586,34.363,-1869.600942109,-1881.7871668891,-1893.049070912,-1734.272351169
gdb_8580,CC1OC2CC(C2)O1,4.01928,1.97244,1.73274,1.3393,67.29,-0.2413,0.0918,0.3332,828.9689,0.155188,-384.925028,-384.918291,-384.917347,-384.955538,27.285,-1702.1231825721,-1713.893368885,-1723.969908407,-1580.884678718
gdb_32971,CCCc1cncn1C,3.1871,1.01069,0.82099,4.0104,85.64,-0.2103,0.0354,0.2457,1460.158,0.183626,-383.318599,-383.309047,-383.308103,-383.353782,34.344,-2020.702599273,-2033.3726334921,-2045.22753352,-1879.7941983051
gdb_109962,CNC1C(C)OC1=NC,1.93177,1.46866,0.92085,2.4439,82.89,-0.2258,0.0298,0.2556,1351.1888,0.181366,-420.393747,-420.383463,-420.382519,-420.429411,36.343,-1931.1827928421,-1943.3928629641,-1955.247762992,-1790.320200031
gdb_18252,COC1C=CC2NC12,4.42446,1.66506,1.36621,1.9993,69.69,-0.2293,0.0048,0.2342,930.3627,0.142982,-363.818672,-363.811363,-363.810419,-363.850448,27.462,-1623.455516787,-1633.978215208,-1643.461758725,-1509.644836966
gdb_114445,OCC1OC2C3OC1C23,3.86597,1.35468,1.2149,3.0427,66.4,-0.2268,0.0625,0.2894,1032.6744,0.136875,-458.900997,-458.893881,-458.892936,-458.932669,28.205,-1646.8622299961,-1657.5060376541,-1666.9883261531,-1530.340711295
gdb_57395,CC(C)(C)C1=CCCC1,2.80538,1.1134,0.9887,0.1954,94.87,-0.2244,0.0356,0.26,1387.3254,0.228639,-352.386135,-352.376069,-352.375125,-352.420688,39.103,-2359.9477698711,-2375.8507304581,-2390.077614506,-2192.518328527
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_46326,C1CCC2(C1)C(=O)CO2,2.96064,1.29522,1.18583,1.2771,75.78,-0.2515,-0.0277,0.2238,1133.6569,0.159599,-423.043957,-423.03578,-423.034836,-423.077752,30.802,-1872.904149485,-1884.659903091,-1895.328811109,-1744.599894291
gdb_129570,NC(C#N)C1=NON=C1,3.31219,1.23407,0.93928,2.1088,62.74,-0.2868,-0.0657,0.2212,1145.8947,0.089941,-448.878819,-448.870958,-448.870014,-448.912479,27.504,-1311.880355544,-1318.501203003,-1325.612134991,-1222.627867947
gdb_79019,OC1C2C3C4CC2C1N34,3.74027,1.76938,1.5954,2.2692,72.66,-0.2416,0.0928,0.3344,876.9196,0.15185,-401.921717,-401.915661,-401.914717,-401.951758,26.393,-1784.2691307441,-1796.467278195,-1806.543190208,-1660.242604403
gdb_7777,CC1CCC=C(C)C1,3.07001,1.63904,1.1317,0.1754,84.68,-0.2251,0.0365,0.2616,1130.8333,0.201302,-313.106659,-313.098169,-313.097225,-313.139066,33.003,-2088.764735449,-2102.990364479,-2115.438888021,-1942.4867399681
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_5363,c1cnc(nc1)C=O,5.60997,1.65911,1.28043,4.6347,63.96,-0.26,-0.0828,0.1772,865.363,0.085784,-377.577014,-377.570853,-377.569909,-377.607664,22.088,-1323.894015349,-1330.6937028731,-1337.212266365,-1242.496057905
gdb_115099,CC1OC=NCC1CO,2.61685,1.28693,1.00731,3.524,75.13,-0.2403,0.0337,0.274,1223.6404,0.171595,-440.294846,-440.285762,-440.284818,-440.328687,33.735,-1881.3924637281,-1893.466991906,-1904.728895929,-1746.123486143
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_133575,CC1(O)CC1C(F)(F)F,2.78366,1.13457,1.0784,1.4337,57.99,-0.2677,0.0698,0.3374,1149.7184,0.118826,-569.385648,-569.376734,-569.37579,-569.419588,33.151,-1524.287131972,-1532.9134981951,-1541.8034181981,-1415.8799321501
gdb_97152,CN=C1OCC2OC12C,2.66175,1.54164,1.09609,2.6734,75.44,-0.248,0.0119,0.26,1136.3168,0.146621,-439.085541,-439.076775,-439.075831,-439.119108,31.974,-1750.394312397,-1760.891282949,-1770.967194962,-1628.324359118
gdb_22030,c1c(=NO)cn[nH]c1O,3.9257,1.13494,0.8816,3.1281,74.36,-0.1871,-0.0321,0.155,1209.2507,0.101303,-469.960044,-469.951994,-469.95105,-469.992445,30.285,-1374.77809265,-1382.168893652,-1389.872821645,-1278.102173583
gdb_167,c1[nH]ncn1,10.29348,9.86616,5.03764,2.79,35.01,-0.2705,0.0059,0.2764,264.8693,0.059902,-242.205627,-242.202078,-242.201134,-242.231775,11.923,-790.461164629,-795.343812158,-799.492274157,-740.252914521
gdb_104845,CC1OCC1(CO)CO,2.33405,1.23538,1.09923,3.5473,74.31,-0.2442,0.0502,0.2944,1235.4855,0.181157,-461.333974,-461.32397,-461.323026,-461.369065,36.643,-1917.8739544611,-1930.2597271031,-1942.114627131,-1776.7559654871
gdb_103748,CCC1(C)CC1(C)OC,2.93885,1.04598,0.90761,1.0168,90.14,-0.2422,0.0814,0.3236,1455.6294,0.225413,-389.479085,-389.467649,-389.466705,-389.515264,42.08,-2281.5988786581,-2296.6415244061,-2310.868408454,-2114.9337432761
gdb_130695,C1c2c(onn2)C(=O)N1,3.43068,1.67129,1.13181,4.7856,62.38,-0.2803,-0.0763,0.2039,953.6469,0.079021,-468.802142,-468.795448,-468.794504,-468.83337,24.733,-1276.0357864461,-1282.5003841641,-1289.018320147,-1191.994761094
gdb_108808,CCC1=NC(C)C(=O)O1,3.22116,1.14294,0.89033,2.3391,73.5,-0.265,-0.0173,0.2476,1322.8956,0.146763,-439.156855,-439.147817,-439.146872,-439.191086,32.438,-1795.1444892231,-1805.470777327,-1815.546061831,-1673.49120192
gdb_22366,CC1CC(C)C(C1)=NO,2.12915,1.30227,0.8557,0.8256,85.93,-0.237,0.0145,0.2515,1403.425,0.193498,-404.340305,-404.330616,-404.329672,-404.374656,36.878,-2046.2516282081,-2059.7242464381,-2072.172142471,-1898.1877421131
gdb_6586,CC12CC(C)(CC1)O2,3.71605,1.89498,1.59852,1.4744,74.64,-0.2375,0.0891,0.3266,905.5283,0.177082,-349.009156,-349.001431,-349.000486,-349.040363,31.067,-1891.2474925731,-1904.1754329911,-1915.437337014,-1757.3314243921
gdb_46337,N=C1OCC1C#CC#C,4.38377,0.75234,0.67752,2.3091,86.02,-0.2511,-0.0267,0.2244,1581.5205,0.099724,-399.485616,-399.477223,-399.476279,-399.519459,30.335,-1511.297068163,-1518.474516105,-1526.178444098,-1416.398254584
gdb_89740,CN1CC2(CO2)C1(C)C,2.43394,1.44048,1.23333,2.2452,82.64,-0.2084,0.0769,0.2853,1161.8291,0.191344,-404.306956,-404.297128,-404.296184,-404.340878,37.332,-2025.324830567,-2038.710225046,-2051.158121079,-1876.991743111
gdb_29790,Cc1c(c(cn1C)O)O,2.44419,1.52043,0.95152,2.6657,76.63,-0.1798,0.0456,0.2254,1213.2451,0.146089,-439.111299,-439.10142,-439.100475,-439.145809,35.597,-1766.557689219,-1776.356242254,-1786.4315267581,-1645.079476927
gdb_68790,CC12CC(C#C)C1(C)N2,2.67419,1.29864,1.12833,1.8207,86.05,-0.2225,0.0509,0.2735,1192.8658,0.168919,-365.949626,-365.940233,-365.939289,-365.983209,36.111,-1938.1155122741,-1949.9973951891,-1961.259299212,-1803.1966847111
gdb_11454,CCC1COC(C)=N1,4.04288,1.37469,1.09966,1.0475,73.23,-0.2392,0.0301,0.2693,1129.8143,0.165574,-365.098687,-365.090101,-365.089157,-365.132258,30.745,-1798.824829508,-1810.3233044241,-1820.992839951,-1672.76956657
gdb_50596,O=CC1OCC2CCC12,2.69039,1.53714,1.26619,3.3153,74.35,-0.2391,-0.0221,0.217,1054.8713,0.160403,-423.021291,-423.013429,-423.012485,-423.054172,29.769,-1858.6810304911,-1870.634449432,-1881.3033574501,-1729.803232071
gdb_24584,c1cnc([nH]1)C2CCC2,4.82161,0.99265,0.94635,3.3824,82.57,-0.2128,0.0308,0.2436,1300.6417,0.162527,-382.102944,-382.095168,-382.094224,-382.136162,29.791,-1885.719765792,-1897.7271505071,-1908.396058525,-1756.9492714111
gdb_64022,CC1(C)CC=CC11CO1,2.10427,1.84208,1.36771,1.7431,83.28,-0.2416,0.01,0.2516,1064.5592,0.18175,-387.090118,-387.081363,-387.080418,-387.122922,34.709,-2038.2038252831,-2051.3746116841,-2063.228884203,-1896.1627705701
gdb_93209,CC1CCC(=O)C(C)=C1,2.64558,1.31009,0.92422,3.2799,87.11,-0.2346,-0.0428,0.1918,1310.8165,0.182577,-387.147199,-387.138033,-387.137089,-387.180957,34.776,-2074.0226665121,-2086.9355467141,-2098.790446742,-1932.580255385
gdb_27307,CC1=COC(N)=NC1=N,3.23133,1.41681,0.9914,4.3303,76.68,-0.222,-0.0105,0.2114,1148.837,0.125927,-434.118552,-434.110361,-434.109417,-434.151104,31.14,-1610.5765220711,-1619.656577301,-1628.546497304,-1500.880418763
gdb_2764,OC1COC1C#N,4.24213,2.52112,1.80306,4.4044,50.6,-0.2842,-0.0072,0.2769,673.8994,0.089715,-360.490486,-360.483753,-360.482809,-360.52185,23.098,-1185.373286126,-1191.813410993,-1198.332601994,-1106.917090874
gdb_38234,C1C2OC11COC3C2C13,3.19401,2.08919,1.74563,0.6757,71.99,-0.228,0.0354,0.2633,818.543,0.136804,-421.658773,-421.652687,-421.651743,-421.688654,26.851,-1631.5403427431,-1642.83111218,-1652.314028188,-1514.150979095
gdb_28053,Cc1cc(c[nH]1)OC=O,5.04161,0.84943,0.75191,5.8769,74.39,-0.213,0.0069,0.2199,1460.7949,0.123753,-437.944043,-437.935256,-437.934312,-437.979037,30.94,-1661.9456638291,-1670.652351204,-1679.542271207,-1554.142127665
gdb_40927,C1CC2(CN3CCC23)O1,3.72428,1.29705,1.18128,2.853,77.91,-0.2102,0.0686,0.2788,1117.744,0.171988,-403.080749,-403.07293,-403.071986,-403.113867,30.136,-1883.7205221181,-1896.58947669,-1907.851380713,-1748.2538791981
gdb_14401,CC12NC3CC1OC23,3.37682,2.576,2.049,1.1974,66.82,-0.2272,0.0756,0.3028,736.475,0.144249,-363.807191,-363.801027,-363.800083,-363.837027,25.573,-1616.251085958,-1627.492282184,-1636.975825701,-1501.223038677
gdb_32512,CCc1cocc1C=O,1.97632,1.55462,0.92678,3.2389,76.68,-0.2398,-0.0494,0.1904,1244.9281,0.135736,-421.871932,-421.863374,-421.86243,-421.905711,30.823,-1765.2995336741,-1775.0391008631,-1784.5220168711,-1650.356200108
gdb_113422,COC1CC11CC(=O)C1,2.95535,1.07996,0.92014,2.3266,77.18,-0.2421,-0.0213,0.2208,1312.456,0.156476,-423.00328,-422.994176,-422.993232,-423.037981,33.555,-1847.3789658921,-1858.553018655,-1869.221926673,-1719.643233852
gdb_117681,CC(C)(COC)N1CC1,3.0595,0.94602,0.88401,0.7865,86.69,-0.2255,0.0827,0.3082,1483.1296,0.214563,-405.507378,-405.496497,-405.495552,-405.543443,39.918,-2150.7488194511,-2165.2505524411,-2178.883812975,-1990.3895220101
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_66673,OC12C3C4C1C4(C#N)C23,4.50496,1.21633,1.16384,3.5662,70.92,-0.2471,0.0088,0.2559,1034.6796,0.100336,-399.445236,-399.438245,-399.437301,-399.476512,27.65,-1485.9582547431,-1494.0154703031,-1501.719398296,-1389.448625561
gdb_92269,CC1CC2CC=CC12O,2.3098,1.56495,1.4143,1.2147,83.09,-0.2442,0.0149,0.2591,1080.2982,0.182575,-387.097237,-387.08845,-387.087506,-387.130472,34.152,-2042.6710618541,-2055.8217679671,-2067.676667995,-1900.9004635201
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_47138,N=C1OCC=C1C1CO1,3.21411,1.2653,0.96932,2.3553,74.02,-0.2469,-0.0336,0.2133,1180.6909,0.125091,-437.883999,-437.876327,-437.875383,-437.916811,28.382,-1624.2675134331,-1633.673873343,-1642.563793346,-1515.094752631
gdb_133662,CC(C)NCC(F)(F)F,3.17468,0.85605,0.79534,2.8046,65.38,-0.2339,0.0686,0.3025,1478.5844,0.154325,-550.716151,-550.70615,-550.705205,-550.751981,36.018,-1719.06718059,-1729.677102762,-1740.345383271,-1591.7374468731
gdb_36410,N#CCC1CC2CN1C2,3.92487,1.08695,1.00527,5.4882,79.15,-0.2419,0.0376,0.2795,1219.4628,0.162385,-382.050318,-382.042801,-382.041856,-382.082756,29.51,-1852.696477158,-1864.8663867041,-1875.534667213,-1723.4365257571
gdb_48913,O=CC12OC3C1C=CC23,3.32499,1.55387,1.33626,4.2048,69.88,-0.2357,-0.0509,0.1847,952.7302,0.11176,-420.546436,-420.539547,-420.538602,-420.577947,26.867,-1561.3904841241,-1570.4002583461,-1578.6965548351,-1458.394921918
gdb_60424,CC(C)CCOC(=O)C,4.25774,0.60222,0.55132,1.9737,83.9,-0.2645,0.0203,0.2847,2081.8696,0.202449,-425.479961,-425.468449,-425.467505,-425.518729,39.667,-2145.8153436931,-2159.0325657601,-2172.0734577981,-1993.8897672121
gdb_65454,OC1(CC1CC=O)C#N,4.06457,0.78028,0.74518,3.5854,72.05,-0.2592,-0.0339,0.2253,1490.0495,0.121523,-437.884206,-437.874904,-437.87396,-437.919278,32.786,-1624.3974077961,-1632.780928036,-1641.670848039,-1516.642817334
gdb_6166,CC1(C)CC1C(N)=O,3.47752,1.42251,1.29879,3.3264,73.22,-0.2433,0.0287,0.272,1044.3771,0.164346,-365.100246,-365.091126,-365.090182,-365.133495,33.999,-1799.8031160391,-1810.966501149,-1821.636036676,-1673.5457952031
gdb_36354,C1CC2(C1)CN2CC#N,5.19404,0.83618,0.79844,4.813,81.39,-0.2503,0.0259,0.2762,1453.5589,0.159198,-382.038854,-382.03015,-382.029206,-382.072936,32.219,-1845.502713982,-1856.927770345,-1867.596678363,-1717.274387377
gdb_72089,CC12CC3CC1C2CO3,2.78817,1.67307,1.54745,1.5222,81.06,-0.2284,0.0835,0.312,994.5751,0.185605,-387.10667,-387.099236,-387.098292,-387.138075,30.677,-2048.5903542511,-2062.5900800411,-2074.444980069,-1905.6714144471
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_122612,OCCCC1COC1=N,3.70676,0.72474,0.63526,2.2655,76.63,-0.2621,0.0233,0.2854,1731.257,0.170737,-440.279339,-440.26974,-440.268795,-440.314903,34.264,-1871.6616816651,-1883.4130427081,-1894.674319222,-1737.473902087
gdb_88751,CC1CC1C1CC2OC12,3.66679,1.0475,0.91416,1.7549,82.57,-0.2455,0.0881,0.3336,1339.7659,0.182326,-387.037378,-387.028784,-387.02784,-387.071041,33.088,-2005.1090006231,-2018.3808159731,-2030.235716001,-1863.6069761411
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_117846,CCC(C)(CC)OCC,1.63126,1.23116,0.96617,0.9687,92.58,-0.244,0.0785,0.3225,1510.5978,0.248648,-390.702527,-390.69039,-390.689446,-390.739903,44.356,-2421.468124722,-2437.847992149,-2453.260868207,-2242.183155841
gdb_40253,C1OC11CCCC2OC12,2.7696,1.60526,1.23144,0.7287,74.59,-0.2609,0.0763,0.3372,1054.3628,0.160777,-423.004984,-422.997489,-422.996545,-423.036854,29.918,-1848.448241228,-1860.6319559721,-1871.30086399,-1718.936031209
gdb_10015,CN=C(C=O)OC=O,4.25495,1.22955,0.9643,2.1855,59.59,-0.2622,-0.0996,0.1626,1115.8027,0.091693,-435.755724,-435.747021,-435.746077,-435.790337,28.097,-1311.288614557,-1317.381099438,-1324.492658935,-1225.488053969
gdb_39029,C1C2CN=C3OCOC123,3.17522,1.87635,1.35267,2.6105,68.91,-0.2511,0.0167,0.2679,925.3189,0.12686,-437.869832,-437.863268,-437.862324,-437.900634,26.2,-1615.37759343,-1625.479233312,-1634.369153315,-1504.943539538
gdb_54296,NC(=[NH2+])C1(CN1)C([O-])=O,2.90564,0.71573,0.64752,1.6999,71.19,-0.1793,0.0462,0.2255,1698.6777,0.122048,-471.210889,-471.200135,-471.199191,-471.249855,35.399,-1531.842967841,-1539.314089995,-1548.204009998,-1425.915683587
gdb_55807,NC(=O)NC1C2CC1O2,4.50303,0.92437,0.83837,4.8241,70.51,-0.2457,0.0502,0.2959,1355.2668,0.136308,-455.104782,-455.09652,-455.095576,-455.138859,31.153,-1613.864041722,-1623.788096557,-1633.271012565,-1498.491492
gdb_113353,CCC1(OC1CO)C=O,2.73078,0.99295,0.84008,1.4509,73.57,-0.259,-0.0396,0.2195,1415.687,0.155982,-460.149765,-460.139674,-460.13873,-460.185511,35.664,-1802.6237689941,-1813.1778428651,-1823.8467508831,-1675.2877601871
gdb_31780,Cn1c(cnc1CO)O,2.98914,1.32072,0.97561,2.6031,71.98,-0.199,0.027,0.226,1180.7805,0.13648,-455.172638,-455.163578,-455.162633,-455.206429,32.782,-1656.444292426,-1665.867595079,-1675.349883578,-1540.89227513
gdb_44036,O=C1CC23OC4C2OC134,3.29624,1.76486,1.5463,2.2711,62.47,-0.2408,-0.0634,0.1774,845.0703,0.08628,-456.380935,-456.374366,-456.373422,-456.411997,25.713,-1321.2038842661,-1328.636728371,-1335.747660359,-1231.041508619
gdb_26660,Cc1c([nH]c(c1O)C)C,2.24244,1.53536,0.9272,1.721,85.47,-0.1698,0.0522,0.2221,1289.9231,0.168429,-403.201269,-403.190236,-403.189291,-403.238208,38.074,-1959.3479067981,-1970.2000474441,-1981.461323958,-1826.278975767
gdb_101842,CCC(O)CCC1CO1,4.9645,0.58873,0.57087,1.1604,83.16,-0.2622,0.0721,0.3343,2027.1973,0.203464,-425.409513,-425.39877,-425.397826,-425.446479,38.479,-2101.6085896611,-2115.3083661491,-2128.349258187,-1948.552241962
gdb_14796,CCOCCCCO,11.80664,0.51941,0.50695,0.4688,76.99,-0.249,0.0799,0.3289,2186.0127,0.197962,-387.333126,-387.322446,-387.321501,-387.369893,36.215,-1957.5231106261,-1970.373239928,-1982.821135961,-1813.469007041
gdb_123409,c1nc(on1)CC2CC2,4.80492,0.96282,0.88161,2.0345,73.6,-0.2822,-0.0213,0.2609,1320.3681,0.137325,-417.999916,-417.99208,-417.991136,-418.03407,28.401,-1684.735535691,-1694.9275368691,-1704.410452877,-1569.667327834
gdb_34116,C#CC12CC3OC1C3N2,3.58859,1.47973,1.38157,1.6445,75.01,-0.2358,0.0279,0.2637,960.5811,0.125405,-400.654533,-400.647838,-400.646894,-400.685413,27.792,-1616.9513860021,-1626.971449714,-1635.861369717,-1506.822301484
gdb_18703,CC1N=COC2CC12,3.30818,2.28935,1.56833,1.9667,68.07,-0.244,0.0264,0.2704,835.2929,0.143934,-363.861954,-363.855039,-363.854094,-363.89296,26.939,-1650.615361325,-1661.385298292,-1670.8682143,-1536.321499574
gdb_36912,C(C1CN=CO1)N1CC1,4.49403,0.97731,0.86637,1.5976,76.1,-0.2389,0.0238,0.2628,1345.0052,0.160669,-419.185296,-419.177058,-419.176114,-419.219246,30.201,-1800.720534197,-1812.437382245,-1823.106290263,-1672.153352732
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_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_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_82452,CC1C2OC3(C)C2C13O,2.32539,1.77784,1.40005,0.8136,74.63,-0.2141,0.0645,0.2786,1024.811,0.157195,-422.964952,-422.956281,-422.955337,-422.997554,33.719,-1823.3278009401,-1834.7735651,-1845.442473118,-1694.274927509
gdb_59565,CC(C)C1CC2OC2C1,3.29534,1.07045,0.89774,1.8075,84.61,-0.2534,0.0814,0.3348,1381.9862,0.205915,-388.293036,-388.283872,-388.282928,-388.327225,35.402,-2165.194076631,-2179.8853173391,-2192.926209377,-2010.6511601111
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_126244,CCc1cn[nH]c1NC,2.0761,1.44875,0.91901,3.6564,83.02,-0.1879,0.0471,0.2351,1322.5527,0.172251,-399.347226,-399.337582,-399.336638,-399.382388,34.821,-1890.062128072,-1901.7852512101,-1913.047155233,-1755.517923382
gdb_113456,CCC1CC11OC2CC12,3.95769,0.99838,0.95675,1.4738,83.58,-0.2236,0.0807,0.3043,1354.5307,0.18152,-387.032609,-387.023885,-387.022941,-387.066104,33.817,-2002.116410202,-2015.3066493821,-2027.16154941,-1860.5089642081
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_127341,Cn1cnc(n1)CC#N,4.66265,0.92637,0.87483,6.2127,71.85,-0.2746,-0.0077,0.2669,1323.917,0.114357,-413.031581,-413.023289,-413.022345,-413.066056,28.523,-1544.073118251,-1552.201242328,-1560.498166326,-1442.217112389
gdb_45010,N=C1CC2OC2C(=O)O1,2.48465,1.86549,1.23777,3.1233,63.73,-0.2803,-0.0377,0.2427,965.7501,0.101685,-473.848554,-473.84152,-473.840576,-473.88035,26.549,-1465.692224079,-1473.721201734,-1481.425129727,-1368.996852233
gdb_8251,O=C1CC(CC#N)N1,6.00916,1.11202,0.99151,3.1817,62.95,-0.2651,0.0149,0.28,1102.1941,0.10753,-378.759702,-378.752171,-378.751227,-378.792333,26.758,-1438.1897596271,-1445.906865309,-1453.611420811,-1344.6639357401
gdb_109648,CC1(C=O)C(O)C1CO,3.0992,1.00487,0.9554,4.1105,73.78,-0.2482,-0.0202,0.228,1300.1294,0.157076,-460.15155,-460.141803,-460.140859,-460.186135,35.676,-1803.7438725591,-1814.5138095261,-1825.182717544,-1675.679325803
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_22256,CC(C)C(=NO)C(C)O,1.80902,1.3744,1.04135,1.4152,81.68,-0.2407,0.0104,0.2511,1309.3079,0.190915,-441.447311,-441.436213,-441.435269,-441.482921,40.973,-1976.7230034991,-1989.3108340391,-2001.7587300721,-1829.193127563
gdb_8847,CNC(=O)N(C)C=N,4.71088,1.27178,1.01433,3.0835,70.13,-0.2393,0.0134,0.2527,1140.3573,0.142081,-397.222835,-397.213449,-397.212504,-397.257934,31.867,-1579.520474152,-1588.738581362,-1598.22149737,-1467.1787929
gdb_23606,ON=C1CNC1C1CC1,2.93951,1.06955,0.82066,1.017,80.52,-0.2287,0.0036,0.2324,1396.6971,0.158911,-419.120348,-419.111441,-419.110497,-419.154538,33.226,-1759.965079665,-1771.262124192,-1781.93103221,-1631.54850036
gdb_10695,CN(C)C1(CC1)C#N,2.39603,1.99858,1.56486,3.5202,72.78,-0.2367,0.0314,0.268,933.36,0.152934,-343.973198,-343.964543,-343.963599,-344.005913,31.868,-1708.151034026,-1718.717658077,-1728.794197599,-1588.192021023
gdb_60030,CC(O)CC(C=O)C#C,2.36124,1.07171,0.78335,3.124,79.7,-0.2401,-0.0149,0.2251,1458.57,0.154691,-423.000784,-422.990138,-422.989194,-423.036982,37.84,-1845.8127034281,-1856.019137313,-1866.688045331,-1719.0163523611
gdb_126114,CCC#Cc1ncon1,6.85314,0.67412,0.61844,1.436,79.82,-0.2579,-0.0413,0.2166,1750.1951,0.112651,-416.785275,-416.77689,-416.775946,-416.820158,28.959,-1550.3889963361,-1558.459389585,-1566.756313583,-1449.1492043121
gdb_129585,[NH3+]C1(CC1)C1=N[N-]N=N1,3.74382,1.30659,1.05442,6.6868,70.03,-0.2655,0.0006,0.2661,1106.9668,0.126314,-430.214562,-430.206719,-430.205775,-430.247657,29.257,-1509.948551322,-1519.2463521751,-1528.1362721781,-1400.2329952351
gdb_99943,CC(C)(C#CC=O)OC,3.63067,0.70365,0.67913,4.029,84.6,-0.2648,-0.0592,0.2056,1724.4646,0.154343,-422.992998,-422.981957,-422.981013,-423.030416,37.729,-1840.9269183541,-1850.8854861841,-1861.554394202,-1714.896128267
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_19287,CCC1C2CC2C1O,3.29695,1.69467,1.36295,1.3289,74.27,-0.2472,0.0604,0.3075,993.0171,0.177008,-348.975512,-348.96717,-348.966225,-349.008146,31.768,-1870.135579777,-1882.6763471421,-1893.938251165,-1737.1149669391
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_113966,OCC1OC1CN1CC1,4.10134,0.75031,0.74217,1.5826,76.35,-0.2396,0.0759,0.3155,1605.0657,0.169801,-440.217453,-440.208013,-440.207069,-440.25304,34.055,-1832.8276596911,-1844.678794665,-1855.940698688,-1698.65431282
gdb_73778,CC1=C(N)C(=O)NC1=N,2.43035,1.67543,0.99859,1.3113,78.89,-0.2152,-0.0533,0.1619,1129.9943,0.12508,-434.142516,-434.133612,-434.132667,-434.176246,32.668,-1625.614147747,-1634.2467890601,-1643.1360815541,-1516.657250041
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_108827,CC1C=C(CO)C2CC12,2.82147,1.1986,0.93645,1.4837,84.82,-0.2159,0.0303,0.2462,1316.1008,0.182616,-387.085973,-387.076933,-387.075989,-387.119668,34.529,-2035.6028004781,-2048.5947468141,-2060.449646842,-1894.120856284
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_62689,CC1(O)C2C3NC3C12O,2.51766,1.73944,1.31691,1.8871,71.95,-0.1975,0.0608,0.2583,1008.6033,0.145304,-438.979209,-438.97071,-438.969766,-439.011399,34.065,-1683.6700254091,-1694.3345408641,-1704.410452877,-1560.7359922371
gdb_103756,CCC1(O)CC1(O)CC,3.14686,1.00619,0.88922,1.8322,82.81,-0.2422,0.0712,0.3135,1447.0744,0.202002,-425.418053,-425.406989,-425.406045,-425.453744,41.358,-2106.9675165211,-2120.46586262,-2133.506754658,-1953.111094847
gdb_47254,N=C1OCC=CNC1=O,2.4656,1.81685,1.13666,4.9209,70.92,-0.2338,-0.0498,0.184,1027.6681,0.114234,-453.968148,-453.960446,-453.959502,-454.000967,28.548,-1528.46759693,-1536.965951317,-1545.262875315,-1425.6766026581
gdb_110530,CCC1C2CC3N1C23C,3.19418,1.22716,1.09023,1.58,86.14,-0.2291,0.0994,0.3285,1248.7188,0.194547,-367.160531,-367.151763,-367.150819,-367.19379,34.042,-2070.1176780051,-2084.1688595331,-2096.616755566,-1921.6245757541
gdb_84928,CC1C=CCCOC1=N,2.14071,1.70554,1.18009,2.5137,82.15,-0.2485,0.011,0.2595,1128.0224,0.172185,-403.159969,-403.151191,-403.150246,-403.194016,32.963,-1933.4317850981,-1945.6989585391,-1956.960235053,-1798.548098039
gdb_97805,CCC1CC1C#CCO,2.65197,0.73454,0.61419,1.9029,89.98,-0.2378,0.0327,0.2705,1868.8008,0.180705,-387.049248,-387.0386,-387.037656,-387.08693,37.487,-2012.557532453,-2024.5404443171,-2036.395344345,-1873.5774666421
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_115758,OCC1CCC1CC#C,3.5553,0.84809,0.73362,1.1542,84.66,-0.2567,0.0544,0.3111,1556.373,0.181011,-387.038574,-387.028657,-387.027713,-387.073783,36.629,-2005.859501387,-2018.3011223301,-2030.156022358,-1865.327605819
gdb_61388,CC(C)(C)CC(N)C#N,2.30167,1.06928,0.88945,4.5241,85.64,-0.2591,0.0244,0.2835,1441.8085,0.203774,-384.486629,-384.475501,-384.474557,-384.523104,41.149,-2125.8003166291,-2139.2585021521,-2152.29939419,-1972.3316955171
gdb_125213,CC1=CC(=N)C(N)=NN1,3.16687,1.3744,0.96603,3.8167,83.95,-0.1887,-0.0145,0.1742,1191.3351,0.138283,-414.210745,-414.202296,-414.201352,-414.243603,32.412,-1656.157520813,-1665.964231465,-1675.447147473,-1539.915871126
gdb_98735,CCC(=O)C1NC1C=O,3.21075,0.92915,0.80198,5.0363,75.06,-0.2442,-0.0432,0.201,1462.0758,0.144882,-439.084432,-439.074708,-439.073764,-439.121106,33.738,-1749.698404916,-1759.594221846,-1769.670133859,-1629.5781221
gdb_83882,CC1OCOC2C(O)C12,2.1872,1.89631,1.38719,2.4155,70.51,-0.234,0.0736,0.3076,1007.6162,0.159915,-460.142228,-460.134091,-460.133147,-460.174552,31.841,-1797.8942336611,-1809.674460118,-1820.343368136,-1668.410889056
gdb_2776,CCC1CCC1=O,4.15621,2.15458,1.5285,2.6018,64.71,-0.2364,-0.0172,0.2193,831.9988,0.147537,-309.735874,-309.728336,-309.727392,-309.767751,27.271,-1623.9512488971,-1634.3302477571,-1643.814418783,-1512.953691923
gdb_44576,O=C1NC2C3CC3CC12,3.02348,1.57627,1.41098,3.7265,74.01,-0.2435,0.0286,0.2721,976.8316,0.150751,-401.970038,-401.96301,-401.962066,-402.001547,28.411,-1814.590993133,-1826.1792018361,-1836.255113849,-1691.485650004
gdb_133456,c1c(nnc(n1)CO)F,4.97373,1.04089,0.86535,2.9753,63.19,-0.2639,-0.0956,0.1684,1203.9688,0.088648,-494.031011,-494.023506,-494.022562,-494.063906,26.852,-1322.750693951,-1329.594934614,-1336.705866602,-1233.157468967
gdb_7947,OC1CC(=O)CC1=O,3.75309,1.71416,1.23426,1.0147,57.81,-0.2545,-0.0541,0.2004,911.2687,0.105671,-419.720766,-419.713464,-419.712519,-419.75272,26.973,-1437.9563262791,-1445.817131522,-1453.521059515,-1344.109845293
gdb_73563,CC12CCCC1C1CC21,2.29635,1.81153,1.41272,0.184,87.59,-0.2386,0.0846,0.3232,1064.9343,0.208411,-351.144172,-351.136365,-351.135421,-351.175751,33.077,-2208.4564296181,-2223.9998275481,-2237.040719586,-2052.53173828
gdb_104140,COC1(C)COC(=O)O1,2.76425,1.34007,1.18799,5.0067,64.54,-0.2856,0.0415,0.3271,1107.9996,0.134714,-496.153685,-496.144967,-496.144022,-496.187398,31.498,-1668.7503714251,-1678.388282156,-1687.870570655,-1553.253574921
gdb_69690,CC12CC1N1C(C=O)C21,3.56905,1.28638,1.16807,3.2006,76.87,-0.2279,-0.0313,0.1966,1106.4986,0.145423,-401.857286,-401.848885,-401.847941,-401.890549,31.557,-1743.838098365,-1754.5647372111,-1764.640649224,-1621.8334060221
gdb_27469,c1cc(=O)nc(nc1)O,2.5413,1.76568,1.12643,3.6141,69.12,-0.2568,-0.0962,0.1606,1005.5125,0.090915,-452.788145,-452.781145,-452.780201,-452.819873,26.206,-1415.856714317,-1423.018474534,-1430.129406522,-1325.752069498
gdb_23957,C#Cc1c([nH]cn1)C#N,2.0164,1.92423,0.98462,3.4804,78.14,-0.2436,-0.0551,0.1885,1086.0024,0.078992,-394.550915,-394.543503,-394.542559,-394.583058,27.248,-1391.740288429,-1397.755589703,-1404.273525686,-1308.785481156
gdb_94907,CC1CCC2C(C#N)C12,2.04936,1.6942,1.37109,4.1713,82.11,-0.2798,0.0311,0.3109,1072.4268,0.173122,-366.03949,-366.031231,-366.030287,-366.072137,32.107,-1994.5059810501,-2007.0994591711,-2018.361363194,-1858.9998050631
gdb_79627,CC1C2C3CC3C(O)C12,2.09645,1.84579,1.51526,1.4031,80.64,-0.238,0.0626,0.3006,1022.7984,0.184315,-387.056985,-387.048817,-387.047873,-387.089151,33.09,-2017.4125695861,-2030.9517037701,-2042.806603798,-1874.9711641311
gdb_62111,CC(CNC=O)C1CO1,3.96026,0.77771,0.71561,3.0949,76.71,-0.2526,0.03,0.2826,1590.6916,0.169529,-440.28999,-440.279941,-440.278996,-440.326525,35.17,-1878.345280024,-1889.814262017,-1901.075538531,-1744.766811685
gdb_79888,OC1C2C3COC3C12O,2.48406,1.75625,1.43748,2.4397,67.58,-0.2306,0.058,0.2886,959.9795,0.13516,-458.875395,-458.867552,-458.866608,-458.907269,30.824,-1630.7967445781,-1640.9843531931,-1650.467269201,-1514.401982695
gdb_117282,CC(=O)NC(=O)CCO,4.73824,0.67104,0.59429,4.3968,71.2,-0.2437,-0.0204,0.2233,1817.5004,0.144474,-476.27709,-476.266383,-476.265439,-476.314825,35.821,-1733.917181075,-1743.195529149,-1753.271441162,-1614.206661636
gdb_27276,c1c2c(c([nH]1)O)OCC2,3.16881,1.56642,1.06656,0.8725,71.57,-0.1687,0.0526,0.2213,1070.3819,0.126105,-437.902357,-437.894447,-437.893503,-437.934667,29.802,-1635.7873236551,-1645.044336423,-1653.934256426,-1526.299553335
gdb_129167,N=C1NC(OC=O)=NO1,7.12225,0.87079,0.78189,1.1185,60.45,-0.2433,-0.0454,0.1979,1322.7599,0.076734,-505.944719,-505.936964,-505.93602,-505.977873,27.138,-1228.8282843761,-1234.626467536,-1241.144403519,-1145.739817686
gdb_57822,CC(C)C(=O)C#CC#N,3.97847,0.71162,0.6345,3.9382,85.77,-0.2854,-0.1031,0.1824,1709.4289,0.121647,-400.754424,-400.744524,-400.74358,-400.790397,33.93,-1679.633887521,-1687.6427848881,-1696.532704891,-1572.70070634
gdb_111101,CCC1C2CC(O)C1O2,2.3296,1.46945,1.17207,1.8134,77.26,-0.2423,0.0663,0.3086,1163.3576,0.183258,-424.202989,-424.194368,-424.193424,-424.236256,33.517,-1972.3555408591,-1985.6097859571,-1997.464685985,-1830.3489991411
gdb_69562,OC12CC1C1(O)CCC21,2.62414,1.54673,1.35378,2.2816,74.49,-0.2245,0.0747,0.2992,1034.1582,0.158259,-422.964737,-422.956615,-422.955671,-422.996649,33.185,-1823.1928865051,-1834.9831531061,-1845.652061124,-1693.707031864
gdb_132953,FC1=COC=C(F)C1=N,2.40851,1.74307,1.01123,3.4611,62.47,-0.2325,-0.0424,0.1901,1020.473,0.077146,-521.876608,-521.869712,-521.868768,-521.908152,26.083,-1290.1767017611,-1296.5151701701,-1303.033106153,-1206.868606921
gdb_104246,CC1(CO)OCC1C#N,3.07415,1.14113,1.01196,2.7249,72.23,-0.2693,0.0128,0.2822,1209.3754,0.1464,-439.080558,-439.071268,-439.070324,-439.115102,33.618,-1747.2674350501,-1757.435590886,-1767.5115028991,-1625.810558064
gdb_128635,COc1nc(no1)CO,5.05323,0.94464,0.82137,3.4188,64.23,-0.2666,-0.0085,0.2581,1351.732,0.112262,-491.071692,-491.063127,-491.062182,-491.105742,29.637,-1456.7665360631,-1464.7227226741,-1473.019019163,-1354.491981698
gdb_40833,C1NC1C1OCCCO1,3.8478,1.09076,0.90962,1.0641,75.74,-0.2488,0.0813,0.33,1310.9861,0.172963,-440.257906,-440.249804,-440.24886,-440.291008,31.093,-1858.212281268,-1870.903023284,-1882.164927307,-1722.479574532
gdb_34727,N#CC1C2C3CC1OC23,3.66694,1.45886,1.43651,3.1898,70.5,-0.2552,0.0289,0.284,937.32,0.127634,-400.760168,-400.75381,-400.752866,-400.790934,25.853,-1683.2382992171,-1693.469833462,-1702.359753465,-1573.037678673
gdb_128581,COc1cc(on1)OC,6.49631,0.89328,0.79317,1.0636,69.66,-0.2267,0.0232,0.2499,1408.9799,0.123261,-475.00256,-474.99377,-474.992825,-475.036616,30.725,-1561.9897552191,-1570.693932558,-1579.583225052,-1453.341591941
gdb_19361,CCC12NC1C1OC21,4.29983,1.63933,1.47067,3.4271,67.41,-0.2169,0.0578,0.2747,910.9626,0.141165,-363.759606,-363.752296,-363.751352,-363.791164,28.2,-1586.391070193,-1596.913141105,-1606.396684622,-1472.44359341
gdb_56664,OC(C#N)C1(O)CC1O,2.12844,1.47173,1.14239,5.3905,65.24,-0.271,0.0165,0.2875,1109.977,0.121329,-474.995631,-474.986,-474.985056,-475.030192,34.76,-1557.6417453581,-1565.818187628,-1574.708107631,-1449.310474125
gdb_125028,CC1=C(N)C=NNC1=N,2.28348,1.8759,1.03732,3.0829,82.16,-0.1919,-0.0331,0.1588,1108.8198,0.137925,-414.211154,-414.202627,-414.201683,-414.244318,32.458,-1656.414171994,-1666.171936944,-1675.654852952,-1540.3645400611
gdb_4236,C1CC1C(F)(F)F,4.44037,2.14101,2.01553,2.2018,43.02,-0.316,0.0837,0.3997,662.1518,0.08696,-454.878708,-454.872379,-454.871435,-454.909382,22.913,-1150.892294085,-1157.5859325881,-1164.1051235891,-1072.316872123
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_31871,c1cc(ccc1CO)O,4.6837,0.94811,0.80843,1.3378,79.57,-0.2174,-0.0034,0.214,1365.3047,0.137344,-421.889956,-421.881805,-421.88086,-421.923048,31.177,-1776.6097558901,-1786.604719242,-1796.087007741,-1661.2353236411
gdb_103099,CCC1(N)C(N)C1C#N,1.85542,1.49151,1.13629,3.3783,80.34,-0.2331,0.0318,0.2648,1204.8994,0.17078,-399.323546,-399.313365,-399.312421,-399.358272,37.632,-1875.202714952,-1886.588865757,-1897.85076978,-1740.384916338
gdb_84825,OC1C=CCC1CC=O,3.04944,1.05293,0.86011,2.4936,77.21,-0.2484,-0.0193,0.2291,1338.3789,0.158523,-423.042609,-423.033594,-423.032649,-423.077544,32.827,-1872.0582673531,-1883.288168417,-1893.956448926,-1744.4693724191
gdb_97857,CCC#CC1CCCC1,5.14079,0.60675,0.57514,0.0868,96.24,-0.2355,0.0612,0.2967,2050.3069,0.206532,-351.156445,-351.146201,-351.145256,-351.194919,36.332,-2216.1578475751,-2230.1720060721,-2243.212270601,-2064.5598307921
gdb_71895,CC12CC3CC(C1)C23O,2.33756,1.77419,1.59294,1.1433,81.62,-0.2286,0.0748,0.3034,1002.5379,0.182848,-387.057728,-387.049545,-387.048601,-387.089641,33.346,-2017.8788087731,-2031.4085303221,-2043.26343035,-1875.278643541
gdb_112551,CC1(C)OC(CO)C1O,2.40804,1.23459,1.05457,2.9188,74.62,-0.2435,0.0546,0.2981,1258.9437,0.179813,-461.347239,-461.33697,-461.336026,-461.382294,37.984,-1926.1978613461,-1938.417344103,-1950.272244131,-1785.0572820481
gdb_41919,C1NC2C3OCC1OC23,2.27588,2.22453,1.90867,1.4656,69.55,-0.1966,0.0595,0.2561,855.0944,0.151545,-439.042951,-439.036319,-439.035375,-439.073714,27.378,-1723.6687040871,-1735.504778845,-1745.580690858,-1599.839215572
gdb_40735,C1OC1C1CC2CC2C1,3.61635,1.09215,1.02441,1.8183,81.34,-0.2614,0.079,0.3404,1253.8501,0.18432,-387.065954,-387.057908,-387.056964,-387.099006,31.464,-2023.040697807,-2036.6563880891,-2048.511288117,-1881.155265326
gdb_90449,OC1CC2C(O)CC=C12,2.9072,1.34579,1.14835,0.8809,77.68,-0.2393,0.0056,0.2449,1122.1164,0.159914,-423.001267,-422.993145,-422.992201,-423.033788,32.217,-1846.115790275,-1857.906056876,-1868.574964894,-1717.012088615
gdb_23814,FC1=CNN=CC1=N,3.37171,2.28338,1.36141,4.2246,63.04,-0.2113,-0.0355,0.1759,804.4704,0.085684,-418.800718,-418.79446,-418.793516,-418.831148,23.695,-1218.763667525,-1225.501859167,-1232.020422659,-1137.006774933
gdb_62097,CN(CCC=O)C(=O)N,3.52134,0.78948,0.67962,4.6557,74.35,-0.2366,-0.0214,0.2152,1617.5062,0.157523,-456.387213,-456.376661,-456.375717,-456.424513,36.028,-1790.749416187,-1801.0135809,-1811.682488918,-1664.0283662
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_29659,Cn1c(c(oc1=O)N)N,2.41936,1.67902,1.00512,4.7034,68.71,-0.1889,0.0465,0.2354,1127.5183,0.125115,-471.251915,-471.242909,-471.241965,-471.285443,32.717,-1557.587152075,-1566.155159961,-1575.045079964,-1448.247473879
gdb_105100,CCC1(CC1)C2CCC2,2.72951,1.05958,0.94463,0.15,92.81,-0.2549,0.0851,0.34,1431.4347,0.229517,-352.335854,-352.326167,-352.325223,-352.370812,37.472,-2328.395989842,-2344.5367763401,-2358.763660388,-2161.2206896431
gdb_128707,COC1=NOC(=N)N=C1,5.02479,1.10672,0.91218,4.5071,70.24,-0.2466,-0.0917,0.1549,1205.4912,0.100402,-469.966361,-469.958453,-469.957509,-469.999839,28.291,-1378.7420670031,-1386.221974283,-1393.925902276,-1282.741975129
gdb_91381,CC1CC2CC(O)C2C1,3.0337,1.15622,0.98432,1.6636,84.53,-0.2511,0.0681,0.3192,1308.4248,0.207342,-388.297897,-388.289117,-388.288173,-388.331192,34.892,-2168.24439788,-2183.1766020441,-2196.217494082,-2013.1404883141
gdb_65964,CC1(CCC11CN1)C=O,2.22614,1.48749,1.30445,2.4577,79.19,-0.2465,-0.026,0.2205,1106.9942,0.169591,-403.122719,-403.113564,-403.11262,-403.156926,34.238,-1910.0570748481,-1922.0876773961,-1933.349581419,-1775.2737892291
gdb_119760,COCC1=CC(=N)OC1,4.48025,0.83229,0.71131,4.7822,79.63,-0.2395,-0.0236,0.216,1563.8329,0.147356,-439.096009,-439.087136,-439.086192,-439.130414,31.59,-1756.9630766091,-1767.3929036981,-1777.468815711,-1635.4189758721
gdb_60401,CC(O)CCC1CC1O,3.72133,0.64315,0.5976,2.4395,82.99,-0.2503,0.0754,0.3257,1932.1937,0.203506,-425.409466,-425.398727,-425.397783,-425.445982,39.55,-2101.5790967381,-2115.281383262,-2128.3222753,-1948.240369989
gdb_58715,CC(C)C1(CCC1)C=O,2.0638,1.36902,1.17365,2.6046,85.46,-0.2444,-0.0196,0.2248,1243.7693,0.20382,-388.29884,-388.288663,-388.287719,-388.334051,37.735,-2168.836138867,-2182.8917129581,-2195.932604996,-2014.9345365451
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_20919,CCn1nc(nn1)O,5.39954,1.41975,1.20848,1.7062,59.93,-0.2566,-0.0211,0.2355,975.378,0.108539,-412.034342,-412.027109,-412.026164,-412.066455,25.742,-1312.977868785,-1320.880717131,-1328.584645124,-1218.510781398
gdb_85714,CC1OC(C#N)C1C#C,1.8876,1.74181,1.17363,4.0765,74.05,-0.2798,-0.0029,0.2768,1093.4625,0.122255,-400.706473,-400.697515,-400.696571,-400.740843,32.27,-1649.5442034621,-1658.144214307,-1667.03413431,-1541.605125354
gdb_71912,OC12CC3CC(C1)C3C2,3.03578,1.6413,1.59456,1.255,80.09,-0.2512,0.076,0.3272,961.8179,0.186287,-387.105539,-387.09865,-387.097706,-387.13612,30.278,-2047.8806415721,-2062.222359767,-2074.077259795,-1904.4446343521
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_59268,CC(O)C1C2CCCC12,2.62219,1.25964,1.14521,1.4064,84.7,-0.2488,0.0746,0.3235,1234.3795,0.207194,-388.291824,-388.282623,-388.281679,-388.326077,35.577,-2164.4335357231,-2179.101558598,-2192.142450636,-2009.930779779
gdb_123951,c1c2c(n[nH]1)OCCN2,3.53798,1.6354,1.15752,3.066,70.57,-0.1984,0.0286,0.227,1004.7782,0.129003,-434.074515,-434.067685,-434.066741,-434.105609,27.21,-1582.942908238,-1592.877003217,-1601.76692322,-1472.331896808
gdb_70728,CC12OC1CCCC=C2,2.49819,1.5882,1.22765,2.0276,82.92,-0.2472,0.0078,0.255,1113.2416,0.183612,-387.089464,-387.081122,-387.080178,-387.121818,33.286,-2037.7934343971,-2051.223382015,-2063.078282043,-1895.470000634
gdb_116403,CNC1COCOC1=N,2.24992,1.56322,1.21618,2.4545,73.06,-0.2378,0.0203,0.2581,1109.3174,0.161148,-456.33526,-456.326548,-456.325604,-456.36903,31.964,-1758.1484411101,-1769.567222383,-1780.236130401,-1629.212284353
gdb_14541,OC1(C#C)C2CCC12,4.70686,1.56451,1.44118,1.2007,71.62,-0.2393,0.0335,0.2728,905.4089,0.12935,-346.532756,-346.525211,-346.524267,-346.564046,29.45,-1592.987444801,-1602.474125863,-1611.364673375,-1485.865383411
gdb_53058,CC#CC1=CC(C)OC1,5.10757,0.72268,0.66163,1.9223,93.76,-0.22,-0.016,0.2041,1742.0953,0.157578,-385.883524,-385.873701,-385.872757,-385.92021,34.282,-1908.9068508511,-1919.6303521521,-1930.29926017,-1782.6727478481
gdb_108302,OCC12COC1C(=O)N2,2.90551,1.34449,1.06223,3.3779,65.28,-0.2442,-0.0002,0.2441,1112.1952,0.124036,-474.999297,-474.991114,-474.99017,-475.032517,30.134,-1559.9421933521,-1569.027268654,-1577.917188657,-1450.76943255
gdb_38089,O1C2C=CC3C=CC1C23,2.67142,2.39809,1.6111,1.8967,75.2,-0.2389,-0.0144,0.2245,850.1085,0.139703,-384.686581,-384.680596,-384.679652,-384.71664,25.485,-1785.665965778,-1797.0207411331,-1806.503657141,-1668.6443224041
gdb_62995,CC1(O)C2CC2C1C=O,2.13636,1.63639,1.24727,1.6171,75.26,-0.239,-0.0292,0.2098,1083.6583,0.156595,-423.003349,-422.994291,-422.993347,-423.037255,34.23,-1847.4222640131,-1858.62518219,-1869.294090208,-1719.187662318
gdb_131464,OC1C2C1C1=CN=NN21,5.20267,1.23312,1.13077,4.4939,67.94,-0.2518,-0.0128,0.239,1030.6174,0.10229,-432.778362,-432.771717,-432.770773,-432.809435,25.735,-1397.4468552751,-1405.7199339311,-1413.423861924,-1300.1936279281
gdb_57984,CC(O)C(=N)OCC#C,3.62993,0.89519,0.78197,3.7944,75.2,-0.2552,0.0093,0.2644,1465.9156,0.144432,-439.050445,-439.040391,-439.039446,-439.086122,36.177,-1728.3712565331,-1738.059995493,-1748.135279997,-1607.625347244
gdb_8954,CCC(O)C(O)CO,4.10336,1.07441,0.89941,1.5239,67.73,-0.2599,0.0608,0.3207,1304.4792,0.174505,-423.271207,-423.26108,-423.260135,-423.306096,36.349,-1782.3351480061,-1793.754556788,-1805.016460811,-1650.217520619
gdb_1482,CC(CO)OC=O,4.64037,1.55131,1.32581,3.2115,55.07,-0.2795,0.0013,0.2808,906.6144,0.122964,-382.812383,-382.804246,-382.803302,-382.845631,27.628,-1398.9522493661,-1407.177009829,-1415.475188845,-1301.6739216591
gdb_123386,C#CCOc1cnno1,7.96292,0.79586,0.72683,3.6563,69.09,-0.2482,-0.0297,0.2185,1429.4479,0.086157,-452.669935,-452.661435,-452.660491,-452.704377,29.109,-1341.6788754271,-1347.8993721441,-1355.010304132,-1253.2772900341
gdb_31908,COc1[nH]c(cn1)C#C,6.57496,0.90328,0.79817,1.963,81.12,-0.2004,-0.0016,0.1988,1372.5658,0.112629,-416.813701,-416.805174,-416.80423,-416.847018,30.908,-1568.22656717,-1576.207854141,-1584.504778139,-1466.004096052
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_114643,CCC1CC2NC1C2=O,2.81947,1.27548,1.11526,3.4545,78.21,-0.2407,-0.0101,0.2305,1189.8751,0.172327,-403.138835,-403.130604,-403.12966,-403.17177,31.837,-1920.170009892,-1932.7804307561,-1944.042334779,-1784.588532825
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_83764,CN1C2COC3C2C13C,2.55262,1.87938,1.49997,0.8388,78.12,-0.1925,0.0937,0.2861,981.108,0.171467,-403.101988,-403.094045,-403.093101,-403.133823,31.68,-1897.048185769,-1909.839329225,-1921.101233248,-1760.776448802
gdb_9540,OCC1(O)COC1=O,2.9692,1.92774,1.5658,2.8087,53.24,-0.2619,-0.0056,0.2563,836.2756,0.10654,-456.825551,-456.817952,-456.817007,-456.857615,27.502,-1367.0340040811,-1374.707811642,-1382.411739635,-1273.000525413
gdb_106199,COC12C3CN4C(C13)C24,3.47053,1.49552,1.44606,1.3047,73.72,-0.224,0.0759,0.2999,981.363,0.148538,-401.87085,-401.863641,-401.862697,-401.902576,28.609,-1752.3496304411,-1763.824260015,-1773.900172028,-1629.380456765
gdb_103817,COC1(C)CC1C(C)=O,2.45591,1.20684,1.03781,2.8319,80.63,-0.2369,-0.0058,0.2311,1299.1179,0.178453,-424.229608,-424.218969,-424.218025,-424.265751,37.882,-1989.0592029301,-2001.0471348661,-2012.902034894,-1848.8573770961
gdb_28281,c1c2c(co1)oc(n2)N,5.4823,1.32135,1.0655,2.8148,67.31,-0.2042,0.0058,0.21,1025.7982,0.092315,-452.773141,-452.766699,-452.765755,-452.803725,25.731,-1406.441569281,-1413.95347952,-1421.064411508,-1315.619054166
gdb_117881,OCCC(O)C#CC=O,4.06358,0.55111,0.50796,3.3539,77.72,-0.2709,-0.0662,0.2047,2071.8258,0.13216,-458.923817,-458.913062,-458.912118,-458.961527,35.681,-1661.1819853761,-1669.5422877831,-1679.0252037911,-1548.449366017
gdb_26291,CN(C)c1ccncn1,3.7071,1.26477,0.95463,3.9678,84.04,-0.2165,-0.0148,0.2017,1216.3921,0.149744,-398.185207,-398.176539,-398.175595,-398.219466,30.777,-1788.736367315,-1799.294833749,-1809.370745762,-1666.99648377
gdb_101558,OCC(O)CC(=O)C=O,2.50475,1.06505,0.7839,0.8657,66.85,-0.2654,-0.1095,0.1559,1392.3961,0.132558,-496.105514,-496.095641,-496.094697,-496.141406,34.482,-1638.5226353861,-1647.435773222,-1656.91868923,-1524.3931809931
gdb_88517,CC1OC1C1(CC1)C=O,2.51492,1.27612,1.10664,3.0705,76.34,-0.2471,-0.0257,0.2214,1192.6176,0.156929,-423.005375,-422.996175,-422.995231,-423.039805,33.733,-1848.6935972471,-1859.807409146,-1870.476317164,-1720.7878102681
gdb_85919,CC1(C)CC(O)C(=O)C1,2.66878,1.22193,1.05059,2.8335,78.12,-0.25,-0.0273,0.2227,1246.5581,0.181073,-424.266826,-424.257468,-424.256524,-424.300605,36.254,-2012.4138328921,-2025.2056038571,-2037.0605038851,-1870.7285757821
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_44394,O=C1NC2C3CN(C3)C12,3.68303,1.59421,1.42661,4.7307,71.25,-0.2403,0.0177,0.258,928.6688,0.139719,-417.979693,-417.973308,-417.972364,-418.010332,26.484,-1672.045421184,-1683.147937921,-1692.630853929,-1554.771519192
gdb_95265,OC1CCC2CN3C2C13,2.56774,1.79106,1.3646,3.149,77.14,-0.2249,0.0678,0.2927,1005.4161,0.174198,-403.106377,-403.099024,-403.09808,-403.137914,30.246,-1899.8023227701,-1912.963696536,-1924.225600559,-1763.3435881211
gdb_116821,CCCC#CC#CC#C,15.4061,0.39184,0.38485,1.8085,119.6,-0.2304,-0.0445,0.1858,2749.3894,0.133268,-347.494701,-347.484533,-347.483589,-347.530604,35.733,-1801.9353916211,-1810.6659243381,-1820.148840346,-1688.836934515
gdb_133503,NC(=O)C(O)C(F)(F)F,2.47798,1.39677,1.10464,3.5575,47.67,-0.2871,-0.002,0.2851,1043.2753,0.084834,-621.423548,-621.41499,-621.414045,-621.457319,30.981,-1263.1323188791,-1269.315165056,-1276.425469535,-1174.1113821031
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_71418,CC12CC3C1N2C3C#N,4.44387,1.2039,1.08393,4.9961,77.04,-0.2592,0.0185,0.2777,1125.128,0.136512,-380.820391,-380.812782,-380.811838,-380.852329,29.447,-1708.757835229,-1719.0929084591,-1728.575824467,-1592.5550911001
gdb_93036,CC1CC=CC2OC2C1,2.74323,1.44437,1.10455,2.0979,82.49,-0.2502,0.0038,0.254,1162.409,0.184087,-387.082204,-387.074039,-387.073094,-387.114546,32.695,-2033.2377190571,-2046.7787357681,-2058.633008287,-1890.9067551861
gdb_132885,FC1=CNC(=N)C(F)=C1,3.06371,1.33543,0.93004,1.9974,67.19,-0.1975,-0.0428,0.1547,1108.539,0.089527,-502.026424,-502.01933,-502.018386,-502.058063,27.416,-1371.91665161,-1379.0194259811,-1386.130357969,-1281.930605992
gdb_34754,C#CC1C2C3CCC2C13,4.79202,1.18614,1.08389,0.8776,85.88,-0.2509,0.0498,0.3006,1149.6567,0.160972,-348.688461,-348.681218,-348.680274,-348.719905,29.799,-1923.1789155471,-1935.5220175771,-1946.190925595,-1793.911434038
gdb_42444,O=C(NCC#N)C1CN1,4.62345,0.75987,0.72791,2.471,72.25,-0.2649,-0.007,0.2579,1531.8776,0.125048,-434.079483,-434.07057,-434.069626,-434.114636,31.086,-1586.06037295,-1594.687366682,-1603.577286685,-1477.9964205511
gdb_70202,CC12CC1OC(=O)OC2,3.68479,1.33614,1.15236,5.5344,68.59,-0.2716,0.0332,0.3048,1078.9608,0.136178,-458.994524,-458.986671,-458.985727,-459.026861,29.905,-1705.5512642391,-1715.732597764,-1725.2155137721,-1589.447039023
gdb_4560,Cn1cc([nH]c1=O)O,4.05635,1.74443,1.23357,3.2718,60.3,-0.1871,0.0417,0.2288,918.9674,0.107145,-415.908305,-415.900352,-415.899408,-415.940519,28.361,-1394.763626791,-1402.215296166,-1409.919851668,-1300.720107979
gdb_90789,CC1CC2C3C1C(=O)N23,2.95753,1.61474,1.37317,4.3846,74.21,-0.2376,-0.0006,0.237,993.7942,0.149193,-401.946152,-401.93884,-401.937896,-401.977811,29.029,-1799.6023131591,-1811.0123093061,-1821.088221319,-1676.5910963801
gdb_80726,OC1C2CN(CC#C)C12,2.65376,1.54891,1.1773,1.2964,77.32,-0.2086,0.0295,0.2381,1073.5159,0.14612,-401.849035,-401.840358,-401.839414,-401.882568,33.067,-1738.660521606,-1749.213967968,-1759.289879981,-1616.8252566931
gdb_99717,CCC(C(N)=[NH2+])C([O-])=O,2.70543,0.64873,0.56273,0.3966,76.89,-0.1859,0.0452,0.2311,1964.282,0.156035,-456.409015,-456.397254,-456.39631,-456.449564,39.069,-1804.4303674051,-1813.935873737,-1824.6047817551,-1679.7480941591
gdb_47189,N=C1OC(=O)OCC=C1,2.34687,1.92663,1.14725,4.0887,67.02,-0.2801,-0.066,0.214,1003.7381,0.101726,-473.860744,-473.853359,-473.852414,-473.893383,27.151,-1473.341558789,-1481.150280785,-1488.853581269,-1377.17517703
gdb_32964,[NH3+]CCC1=CC=C([O-])O1,3.48889,0.85654,0.71546,5.0265,82.18,-0.1664,-0.0032,0.1632,1544.5849,0.146669,-439.098074,-439.088521,-439.087576,-439.133096,34.707,-1758.2588826941,-1768.2620036631,-1778.3372881671,-1637.1019550101
gdb_119022,COCC1(CC1)CC#C,1.83138,1.29934,0.88025,0.9365,84.97,-0.2519,0.0539,0.3059,1409.2591,0.179621,-387.032835,-387.022541,-387.021596,-387.068686,37.432,-2002.258227236,-2014.463277286,-2026.317549805,-1862.129192446
gdb_24736,C#CC(=O)c1ccc[nH]1,3.71586,1.22372,0.92056,2.4451,82.25,-0.2303,-0.0646,0.1657,1179.8048,0.101714,-399.573651,-399.565957,-399.565013,-399.606178,28.687,-1566.5398229781,-1574.1558997111,-1581.859827704,-1470.8152075551
gdb_41509,C1OC2CC=CCC=C12,2.91905,1.54045,1.06243,1.9029,83.12,-0.2331,0.0146,0.2477,1130.0773,0.161201,-385.876211,-385.868622,-385.867678,-385.908308,29.827,-1904.3178775341,-1916.443233941,-1927.112141959,-1775.20413573
gdb_29419,c1c(coc1CC=O)N,4.55172,0.83973,0.76899,3.7181,74.45,-0.1992,-0.0246,0.1746,1449.3881,0.123597,-437.915652,-437.906918,-437.905973,-437.950549,31.286,-1644.1300558101,-1652.870001162,-1661.759293656,-1536.265651273
gdb_35569,C#CC1OC2CCCC12,2.77218,1.50766,1.27756,1.7673,80.0,-0.2494,0.0226,0.272,1060.9278,0.160345,-385.856023,-385.848192,-385.847248,-385.888362,30.966,-1891.649725842,-1903.623225071,-1914.292133089,-1762.687841216
gdb_79779,OC1C2C3CN4C1C2C34,2.9667,1.99721,1.79721,1.599,73.53,-0.2033,0.0624,0.2657,845.8613,0.150481,-401.849096,-401.842796,-401.841852,-401.879336,26.974,-1738.698799655,-1750.74383491,-1760.819746923,-1614.797147605
gdb_199,c1c([nH]cn1)O,9.43187,3.67479,2.64447,2.938,43.45,-0.2022,0.0448,0.247,453.0651,0.075256,-301.377995,-301.372972,-301.372028,-301.40609,18.316,-1006.703903574,-1012.439335834,-1017.773162334,-941.956897445
gdb_46519,C1CC12COC(=O)CO2,3.65364,1.28519,1.12025,3.8638,68.73,-0.2543,0.009,0.2633,1096.8664,0.136331,-458.976276,-458.96853,-458.967586,-459.008776,29.552,-1694.1004800071,-1704.348956995,-1713.831873003,-1578.0985387581
gdb_79542,CC1C2C3CC3(C#N)N12,2.43619,1.86142,1.26674,4.2986,77.3,-0.2502,0.0065,0.2568,1006.1859,0.136459,-380.821007,-380.813235,-380.812291,-380.85309,30.041,-1709.1443807731,-1719.3771700361,-1728.860086044,-1593.0326254491
gdb_41474,C1CC23OCCC2CC13,3.02011,1.65217,1.33728,1.1864,81.29,-0.2305,0.0829,0.3134,1035.2166,0.185339,-387.078362,-387.071052,-387.070108,-387.109952,30.132,-2030.8268294791,-2044.904366385,-2056.759266413,-1888.02397884
gdb_80313,CC1C2NC(=NC12)C#N,3.68118,1.18361,1.13947,5.0775,76.39,-0.2418,-0.0476,0.1942,1113.3469,0.125449,-396.935209,-396.927218,-396.926273,-396.967811,29.896,-1632.202992247,-1641.409176786,-1650.29846928,-1522.794288061
gdb_82581,CC1C2CC3=CCC1C23,2.20371,2.16857,1.68348,0.7707,87.23,-0.212,0.004,0.216,948.835,0.184698,-349.90851,-349.901216,-349.900271,-349.939619,30.667,-2060.919023574,-2075.0072281331,-2086.861500652,-1918.0703647781
gdb_82203,CC1C2CC2C2OC12C,2.46532,1.80616,1.32687,1.8181,80.68,-0.2508,0.0804,0.3312,1054.1762,0.182762,-387.080477,-387.072149,-387.071205,-387.112736,33.403,-2032.154011014,-2045.5927437581,-2057.447643786,-1889.7709638961
gdb_83251,CC1C2CCC(O)C12C,1.75093,1.69623,1.49949,1.3271,85.08,-0.2485,0.0715,0.32,1127.234,0.205832,-388.29572,-388.285988,-388.285044,-388.33013,37.012,-2166.8783107871,-2181.2131263831,-2194.254018421,-2012.4740737561
gdb_21535,NC1=C(N=NO1)C#N,2.44191,2.28732,1.18104,1.4005,60.76,-0.2641,-0.0954,0.1687,892.622,0.059192,-409.658159,-409.650174,-409.64923,-409.691054,26.542,-1077.604890466,-1081.481641068,-1086.81421255,-1010.370438661
gdb_50500,O=CC1COC(C1)C#N,3.67201,0.97168,0.90723,2.8928,69.78,-0.269,-0.0406,0.2284,1273.8041,0.124278,-437.90531,-437.896885,-437.895941,-437.939993,29.462,-1637.6403577321,-1646.574203365,-1655.464123368,-1529.641666269
gdb_132438,CC1=NC=C(F)NC1=N,3.18349,1.36332,0.96013,2.7515,74.91,-0.2099,-0.043,0.1669,1138.0228,0.11279,-458.127722,-458.11992,-458.118976,-458.160031,29.659,-1519.770949699,-1528.206553186,-1536.503477184,-1416.695066341
gdb_47460,O=C1CCCC1CC#C,3.25122,1.09985,0.88431,3.1757,80.97,-0.2339,-0.0168,0.2171,1327.0185,0.158271,-385.89367,-385.884687,-385.883742,-385.928035,33.515,-1915.273557165,-1926.524166026,-1937.192446535,-1787.5830057731
gdb_21295,COc1[nH]c(=O)on1,7.26346,1.36487,1.1574,5.3829,52.55,-0.2497,0.0211,0.2708,950.4039,0.08407,-451.810975,-451.803944,-451.802999,-451.842504,24.689,-1197.354942972,-1203.607442648,-1210.125378631,-1115.996518595
gdb_15725,COC1OCCC1C,2.64063,2.0173,1.34666,0.618,71.08,-0.2539,0.086,0.3399,994.5766,0.177308,-386.151082,-386.142433,-386.141489,-386.184301,31.321,-1843.631482144,-1855.978976737,-1867.241508269,-1710.721938399
gdb_107380,OCC12CC1OC(=O)C2,3.44017,1.1627,0.97869,3.9949,67.79,-0.2711,0.0059,0.277,1189.9838,0.136024,-458.986438,-458.978389,-458.977445,-459.019352,30.474,-1700.4772264651,-1710.535568226,-1720.018484234,-1584.7350739421
gdb_12753,NC12CC1NC2C#N,3.27325,1.83582,1.50393,5.99,65.54,-0.2215,0.0189,0.2404,866.3341,0.119881,-358.793862,-358.786439,-358.785495,-358.825413,28.034,-1447.354528572,-1456.02795797,-1464.325509477,-1346.413430832
gdb_115296,CC1=CCC(CO)OC1,3.92872,0.96834,0.81012,2.4973,81.61,-0.2399,0.0222,0.2621,1445.4253,0.18273,-424.238264,-424.229084,-424.22814,-424.272089,34.747,-1994.4909208341,-2007.3943884011,-2019.249288429,-1852.8345291381
gdb_36200,N#CCC12CCC1OC2,3.36585,1.15913,1.02492,3.1344,75.19,-0.2559,0.0227,0.2786,1187.0424,0.148071,-401.929052,-401.920835,-401.919891,-401.962697,30.373,-1788.8719092591,-1799.7140097611,-1809.789921774,-1667.106925354
gdb_6437,CC1CC(C)(C1)C#C,3.43569,1.43747,1.22509,0.6528,81.34,-0.2522,0.0583,0.3105,1089.6158,0.175097,-311.836593,-311.827666,-311.826722,-311.869522,34.206,-1919.638509769,-1931.8128118781,-1943.07534341,-1787.0590357581
gdb_47114,O=C1OCC2OCCC12,2.6135,1.82941,1.29901,3.1626,66.76,-0.2633,0.0053,0.2687,974.6309,0.138746,-459.016596,-459.009444,-459.0085,-459.048816,27.099,-1719.4016428871,-1730.0228602211,-1739.505776229,-1603.2239991181
gdb_121893,C[NH2+]CCC(O)C([O-])=O,3.87356,0.7875,0.69247,6.3764,72.66,-0.2473,0.0254,0.2727,1629.0122,0.170924,-477.453884,-477.444168,-477.443224,-477.489338,35.097,-1844.5143873071,-1856.191702288,-1867.4536063111,-1710.001558067
gdb_132741,Cc1cncc(c1F)N,2.29644,1.82613,1.02463,2.2345,76.34,-0.215,-0.0098,0.2053,1104.3514,0.12496,-442.098508,-442.090311,-442.089366,-442.131176,30.879,-1650.043073117,-1659.119990802,-1668.009283296,-1540.815091523
gdb_88211,OC1CC11CCOCC1,3.29557,1.17218,1.01401,2.3654,78.58,-0.2374,0.0782,0.3156,1230.7905,0.183867,-424.21617,-424.207788,-424.206844,-424.248783,33.355,-1980.626736988,-1994.0309567371,-2005.885856765,-1838.2098043841
gdb_129693,C(#N)c1c(c(n[nH]1)O)N,3.44493,1.29531,0.94225,3.1917,70.15,-0.213,-0.0327,0.1803,1126.5021,0.090611,-448.95669,-448.948251,-448.947306,-448.989649,30.367,-1360.745108883,-1367.00325614,-1374.113560619,-1271.052737477
gdb_57646,CC(C)(CC1CO1)C=O,2.74692,1.00711,0.91642,1.7557,79.17,-0.2496,-0.0206,0.2291,1379.0981,0.1792,-424.218513,-424.208327,-424.207383,-424.254229,36.865,-1982.096990575,-1994.3691840881,-2006.224084116,-1841.6272183981
gdb_123073,CC#CCCCCCO,7.78018,0.37214,0.35989,1.2406,92.75,-0.2399,0.0641,0.3041,2982.8184,0.202866,-388.270947,-388.258915,-388.257971,-388.311016,40.344,-2151.33303033,-2164.2245752261,-2177.265467264,-2000.4798667301
gdb_11821,OC1CC2(CC2)C1=O,3.72064,1.67968,1.3302,2.0991,66.49,-0.2341,-0.0291,0.205,932.6174,0.129157,-383.728258,-383.720283,-383.719339,-383.761036,28.895,-1578.990856556,-1588.207081239,-1597.097628751,-1472.5465048861
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_77842,CC1C2C(C#C)N2C1=O,2.1342,1.59715,1.50619,3.6587,74.53,-0.2478,-0.0209,0.227,1004.5099,0.122402,-400.691934,-400.68352,-400.682576,-400.724842,31.441,-1640.4208501111,-1649.3622258521,-1658.252145855,-1531.5643538451
gdb_5205,CC#Cc1ccc[nH]1,8.54009,1.00215,0.90195,1.8027,83.88,-0.1908,0.0092,0.2,1258.1149,0.119888,-325.548693,-325.540835,-325.539891,-325.583067,27.834,-1591.0597371531,-1599.4614551541,-1607.759006661,-1492.5063111581
gdb_298,CC1(COC1)O,5.46124,3.21403,2.92761,2.486,49.2,-0.246,0.0616,0.3076,527.7516,0.118569,-307.544712,-307.538272,-307.537328,-307.574452,23.305,-1271.510191538,-1279.91128203,-1287.61709255,-1181.413704336
gdb_123812,c1c[nH]nc1OC2CC2,5.38688,0.97957,0.87837,1.8586,74.96,-0.2145,0.0297,0.2442,1312.7521,0.137422,-418.002198,-417.994346,-417.993402,-418.035422,29.592,-1686.1675112291,-1696.349472263,-1705.832388271,-1570.515720002
gdb_122,CCCC#N,23.89209,2.25168,2.1394,4.0641,46.62,-0.3185,0.0365,0.355,569.5065,0.102603,-211.295163,-211.289209,-211.288265,-211.324151,19.863,-1143.511533227,-1150.440487605,-1156.960933624,-1068.959698973
gdb_66077,CC1(NCC1C=O)C#N,2.57816,1.20757,1.1112,2.9223,73.78,-0.2637,-0.0475,0.2162,1164.7541,0.134782,-418.00368,-417.994611,-417.993667,-418.037972,32.476,-1687.097479567,-1696.5157621481,-1705.998678156,-1572.1158679521
gdb_123371,C#CCNc1c[nH]nc1,3.61772,1.03578,0.91962,2.5159,75.9,-0.1953,0.0254,0.2207,1267.3192,0.12561,-396.893846,-396.885453,-396.884509,-396.928012,31.018,-1606.24733748,-1615.201263401,-1624.091183404,-1497.8200573701
gdb_32907,CCCc1ccc([nH]1)O,4.24249,0.79063,0.6995,0.8187,83.67,-0.1739,0.061,0.2349,1649.0217,0.170933,-403.192499,-403.182871,-403.181927,-403.227574,35.5,-1953.8446528681,-1965.5784436591,-1976.840347682,-1819.6060450611
gdb_24829,N=C1C=CNC=NC1=O,2.70684,1.74458,1.07524,6.9527,76.0,-0.2423,-0.0634,0.1789,1033.5763,0.104077,-432.901612,-432.894354,-432.893409,-432.934612,26.929,-1474.787339525,-1482.675755164,-1490.379055648,-1378.743322021
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_100074,CC(=O)NC(C)(C)CO,3.16795,0.92931,0.85976,4.6753,79.61,-0.2373,0.0365,0.2738,1459.0036,0.190322,-441.522369,-441.510659,-441.509714,-441.560787,41.219,-2023.8225740211,-2036.026369053,-2048.473637577,-1878.0547433571
gdb_15518,CC1=C(CCC1)C#C,3.14595,1.77416,1.17227,0.8858,84.57,-0.215,-0.0088,0.2063,1033.9859,0.153292,-310.669635,-310.661349,-310.660405,-310.702076,31.045,-1815.2134820611,-1826.012911951,-1836.089451473,-1695.69874543
gdb_117968,COCC(C)C(=O)OC,4.00783,0.74965,0.6755,0.7234,76.8,-0.2543,0.0149,0.2691,1725.4091,0.179306,-461.389125,-461.377927,-461.376983,-461.426776,37.762,-1952.4817033201,-1964.1182302161,-1975.9731302441,-1812.9701373861
gdb_27223,c1c2c(c([nH]1)N)ocn2,3.46309,1.65377,1.126,2.5832,70.07,-0.1965,0.0011,0.1976,993.074,0.104758,-432.892715,-432.885821,-432.884877,-432.923892,26.78,-1469.204391952,-1477.321220867,-1485.02514886,-1372.016425541
gdb_28532,c1c(c(nc(n1)O)N)N,3.25176,1.42567,0.99459,3.4601,72.75,-0.2049,-0.0118,0.1931,1113.3625,0.1162,-450.201889,-450.194243,-450.193299,-450.23368,29.986,-1514.26706826,-1522.799935642,-1531.09685964,-1410.47080457
gdb_109538,CCC1C(C)(O)C1(C)O,1.96208,1.28476,1.10805,2.0496,82.73,-0.2231,0.0624,0.2854,1310.2726,0.201597,-425.419697,-425.408432,-425.407488,-425.455292,42.001,-2107.9991413171,-2121.3713581071,-2134.412250145,-1954.082478779
gdb_130148,c1c([nH]nc1N)CC=O,5.30029,0.84389,0.77926,2.2738,74.28,-0.2075,-0.0328,0.1747,1420.7611,0.12503,-434.095919,-434.087197,-434.086253,-434.130838,31.193,-1596.374110874,-1605.120958825,-1614.010878828,-1488.163321369
gdb_64400,CC1(C)COCC1C=O,2.186,1.46171,1.12533,1.6485,78.5,-0.2531,-0.0285,0.2246,1177.9974,0.181297,-424.243909,-424.234433,-424.233488,-424.278576,35.116,-1998.033209139,-2010.7509340421,-2022.6052065611,-1856.905180021
gdb_84689,OC1C=CC2OCC12O,2.20192,1.83029,1.45196,1.3098,68.1,-0.252,-0.0093,0.2426,966.9386,0.135832,-458.937932,-458.929963,-458.929018,-458.970404,30.864,-1670.0392749111,-1680.1478173921,-1689.630105891,-1554.01976341
gdb_132755,Cc1ccnc(c1F)F,2.36648,1.79076,1.02582,3.4494,67.25,-0.2538,-0.0307,0.2231,1061.4946,0.100165,-486.002294,-485.994697,-485.993752,-486.0349,27.821,-1505.3790307841,-1513.055348381,-1520.758648865,-1409.6224124021
gdb_47194,O=C1CNC=CC(=O)N1,2.29536,1.75043,1.03171,5.2964,71.58,-0.2304,-0.0419,0.1885,1082.3243,0.115486,-454.015523,-454.007888,-454.006944,-454.047935,28.553,-1558.195835805,-1566.736233295,-1575.033157293,-1455.14944537
gdb_48596,O=CC12CC(C1)C21CO1,2.55282,1.53694,1.24783,2.1191,74.07,-0.2488,-0.0349,0.2139,1045.908,0.135079,-421.75364,-421.745895,-421.74495,-421.786303,29.394,-1691.0702390461,-1701.3199710521,-1710.802259551,-1575.4266054361
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_44530,O=C1NC2C3CN3C2=C1,4.61024,1.34483,1.20133,3.6692,71.94,-0.245,-0.0384,0.2067,998.9036,0.115111,-416.769893,-416.763413,-416.762469,-416.800679,26.079,-1540.7366528981,-1550.002450792,-1558.29937479,-1436.925956501
gdb_33014,COCc1ccccc1,4.79268,0.9038,0.76946,1.2319,86.55,-0.235,0.0035,0.2385,1484.3398,0.160681,-385.946419,-385.937893,-385.936948,-385.981305,31.164,-1948.374029406,-1959.91140988,-1970.579690389,-1821.0104102031
gdb_106882,OCC12CC1(CO2)C=O,2.42793,1.38543,1.04724,2.7807,70.94,-0.2525,-0.0364,0.2161,1154.499,0.133974,-458.922721,-458.913918,-458.912973,-458.956967,31.781,-1660.4942355121,-1670.0794354871,-1679.5617239861,-1545.587924977
gdb_60183,CC(C)CC1OC1C#N,2.95972,0.88912,0.78643,3.7479,80.38,-0.2961,-0.0025,0.2936,1522.6214,0.168825,-403.147655,-403.137739,-403.136795,-403.183208,35.709,-1925.7046392721,-1937.2577074711,-1948.519611494,-1791.765980767
gdb_102111,COC(C=O)C1CC1O,2.15902,1.21156,0.91528,2.9833,73.6,-0.2367,-0.0253,0.2114,1332.7848,0.155444,-460.129651,-460.119356,-460.118412,-460.166564,35.637,-1790.0020529681,-1800.428115003,-1811.097023021,-1663.398347164
gdb_115372,OCC1OCC(O)C=C1,3.22068,1.09076,0.96363,1.5215,73.51,-0.2508,-0.0004,0.2504,1266.0388,0.159824,-460.157103,-460.148429,-460.147485,-460.190607,33.038,-1807.2284300361,-1818.6716841601,-1829.3405921781,-1678.485546051
gdb_71656,CC12CC3C4C(C14)C3C2,2.96496,1.8185,1.8067,0.079,83.68,-0.2512,0.0951,0.3463,917.9566,0.185927,-349.945983,-349.939381,-349.938437,-349.976308,29.345,-2084.4336683311,-2098.9561091181,-2110.811009146,-1941.0930424791
gdb_84911,OC1C=CCOC1C=O,2.83299,1.37309,1.08184,4.0657,70.04,-0.2498,-0.0269,0.2229,1118.625,0.135068,-458.964165,-458.955738,-458.954794,-458.997511,31.058,-1686.5007185081,-1696.321861867,-1705.804777875,-1571.029649873
gdb_24492,c1ccc2c(c1)cc[nH]2,3.89382,1.63837,1.15316,2.1557,85.94,-0.1992,-0.003,0.1962,1004.881,0.129331,-363.713896,-363.707578,-363.706634,-363.744209,26.503,-1790.878055532,-1801.1353176461,-1810.025237649,-1680.649197083
gdb_43645,N=C1OC(CC#C)C=C1,3.64263,1.06892,0.86602,3.1636,79.54,-0.2483,-0.0358,0.2124,1291.6403,0.123889,-400.737785,-400.729609,-400.728665,-400.77107,30.635,-1669.19276527,-1678.283488153,-1687.173408156,-1560.572839897
gdb_63347,CC1(O)CC(=O)NC1=N,2.60221,1.4459,1.15385,1.8733,70.87,-0.2603,-0.0143,0.246,1090.2823,0.136152,-455.209057,-455.200582,-455.199638,-455.242174,32.485,-1679.297542697,-1689.0879381151,-1698.5708541231,-1563.3225843351
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_49631,O=CC1C2CN3C2CC13,3.5662,1.5346,1.32832,2.5563,75.04,-0.236,-0.0279,0.2081,981.0758,0.14976,-401.896813,-401.890023,-401.889079,-401.928137,27.311,-1768.6416466081,-1780.3792024531,-1790.455114466,-1645.4202143141
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_89229,OC1CC2(O)C3OC1C23,3.14804,1.60244,1.29626,1.7192,66.08,-0.23,0.0593,0.2893,975.1944,0.136564,-458.914797,-458.907545,-458.9066,-458.946139,29.697,-1655.5218541961,-1666.08032063,-1675.562609129,-1538.7932575251
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_68791,CC12CC(C#C)C1(C)O2,2.72118,1.30061,1.1182,1.5018,82.13,-0.2425,0.0467,0.2892,1180.8399,0.15591,-385.837625,-385.828236,-385.827292,-385.871314,35.597,-1880.1048152601,-1891.1006554671,-1901.769563485,-1751.9900677841
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_26435,CN(C=O)c1cnc[nH]1,4.21686,1.01074,0.9291,3.7176,72.99,-0.2337,0.0075,0.2412,1251.7426,0.125766,-434.121902,-434.113485,-434.112541,-434.156221,29.601,-1612.678677221,-1621.616915417,-1630.50683542,-1504.091382316
gdb_49658,O=CC1C2CC3CN3C12,2.63019,1.69536,1.48074,2.1985,76.22,-0.2321,-0.0354,0.1967,964.8575,0.148925,-401.907395,-401.899889,-401.898945,-401.939659,29.042,-1775.2819468461,-1786.5702062471,-1796.64611826,-1652.6503730121
gdb_17464,CC12CC3NC3C1N2,4.27179,1.95452,1.66006,2.9788,70.31,-0.227,0.0706,0.2976,833.734,0.156533,-343.948448,-343.941747,-343.940802,-343.978799,27.382,-1692.620186276,-1704.4129629131,-1714.488874926,-1571.177741997
gdb_69819,CC12CC1C1CC1CC2,2.94989,1.46567,1.20336,0.2742,88.43,-0.2341,0.0801,0.3142,1145.9271,0.208511,-351.150487,-351.142471,-351.141526,-351.182239,33.746,-2212.419148953,-2227.8313975021,-2240.871662031,-2056.603016672
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_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_33974,C#CC12NC1CC21CO1,2.39573,1.7285,1.20464,1.4099,77.07,-0.2306,0.0236,0.2542,1038.522,0.122852,-400.640101,-400.632211,-400.631266,-400.672384,30.67,-1607.8951761141,-1617.165366571,-1626.054659065,-1498.6464867231
gdb_69918,OC12CC1C1OC2C1=O,2.85694,1.77651,1.42469,3.034,64.44,-0.2481,-0.0118,0.2363,910.7653,0.112463,-457.714381,-457.707416,-457.706471,-457.745551,27.897,-1530.1016303661,-1539.0630863951,-1547.3593828841,-1426.636063919
gdb_121197,COCC1OCC1C#C,2.22957,1.26788,0.88638,1.012,77.48,-0.2528,0.0393,0.2921,1339.5562,0.156773,-422.954359,-422.944548,-422.943604,-422.990411,34.389,-1816.6805981031,-1827.411002003,-1838.079910021,-1689.7926307221
gdb_126392,CCc1cc(n(n1)C)O,3.41054,1.05805,0.8624,2.511,79.85,-0.211,0.0428,0.2538,1384.3809,0.158993,-419.237342,-419.227582,-419.226637,-419.273109,34.507,-1833.379867611,-1844.141646961,-1854.80992747,-1705.952869999
gdb_3935,c1c(ncnn1)O,6.32804,2.84185,1.96113,3.2241,50.29,-0.2453,-0.0655,0.1798,581.2202,0.069261,-355.513035,-355.508016,-355.507072,-355.541787,18.491,-1038.990496642,-1044.728438938,-1050.061637929,-971.906019488
gdb_84942,NC1C=CCCOC1=O,2.28054,1.70117,1.22404,3.956,73.61,-0.2446,-0.0126,0.2319,1062.4988,0.149157,-439.099071,-439.090544,-439.0896,-439.132816,31.672,-1758.884509167,-1769.5314543701,-1779.607366383,-1636.92625249
gdb_90169,OC1CC23COCC12O3,2.94828,1.61332,1.39386,3.2208,67.36,-0.2465,0.059,0.3055,966.6725,0.136123,-458.901459,-458.893969,-458.893025,-458.933209,29.283,-1647.1521391541,-1657.5612584461,-1667.0441744541,-1530.679566155
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_10831,CC1CNC(=O)NC1,4.72038,1.47164,1.17195,4.2963,68.35,-0.2342,0.0585,0.2927,1020.99,0.156589,-381.181698,-381.17378,-381.172836,-381.213898,29.615,-1702.310807763,-1713.3392784381,-1723.41581796,-1581.772603953
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_1122,CC(C)NC(=O)C,4.6446,1.45012,1.43132,3.4322,65.8,-0.2393,0.0393,0.2786,972.5251,0.157934,-327.026488,-327.017308,-327.016364,-327.062373,31.389,-1657.367358165,-1667.603912482,-1677.681079513,-1541.891269458
gdb_29104,NC1=COC(=N)C(=O)N1,3.0752,1.46678,0.9961,6.3982,69.85,-0.2088,-0.0396,0.1692,1100.0693,0.102215,-470.036959,-470.029101,-470.028156,-470.069504,29.616,-1423.0429473851,-1430.5542301151,-1438.2575305991,-1326.457389614
gdb_26948,Cc1c(nco1)C2CC2,3.06236,1.28933,0.98325,1.6369,79.94,-0.2164,0.0106,0.227,1220.3072,0.148581,-401.980148,-401.971911,-401.970966,-402.013503,30.536,-1820.935109123,-1831.764659445,-1841.839943949,-1698.988147608
gdb_67722,CC12N=C3OC4C1C2C34,3.77633,1.86609,1.61055,3.6418,71.65,-0.2087,-0.0537,0.155,851.1121,0.123638,-400.620403,-400.61391,-400.612966,-400.650718,27.361,-1595.534503832,-1605.681324362,-1614.571244365,-1485.050876729
gdb_42343,O=C(C1CN1)N1CCC1,4.07416,1.00104,0.86624,4.2148,79.1,-0.2426,0.0157,0.2583,1361.1811,0.160838,-419.195638,-419.186839,-419.185895,-419.230617,31.132,-1807.210232275,-1818.5750477741,-1829.243955792,-1679.288757571
gdb_101920,CCC(C1CO1)C(N)=O,1.93458,1.31967,0.94929,3.4085,75.51,-0.2452,0.0278,0.273,1320.0751,0.169079,-440.300079,-440.289679,-440.288735,-440.336751,36.5,-1884.6762183251,-1895.924944659,-1907.186848682,-1751.183718719
gdb_1159,CC(O)(C#C)C#N,3.4075,2.31772,1.89688,3.2896,56.29,-0.2965,-0.0101,0.2864,714.3287,0.087111,-323.3444,-323.336715,-323.335771,-323.375674,27.481,-1230.378859115,-1236.222222923,-1242.741413924,-1152.122211725
gdb_34475,C#CC1=C(COC1)C#N,1.9168,1.76815,0.93049,3.1841,81.49,-0.2535,-0.0771,0.1764,1168.985,0.100151,-399.535356,-399.526936,-399.525992,-399.570128,29.347,-1542.509365823,-1549.669871022,-1557.373799015,-1448.1935081051
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_24179,c1cncn2c1ncc2,4.14056,1.74254,1.22641,1.7745,77.8,-0.2231,-0.0426,0.1805,925.8068,0.106106,-395.807801,-395.801999,-395.801055,-395.837855,23.466,-1552.595945489,-1561.3986417411,-1569.102569734,-1454.959310143
gdb_33969,C#CC12CN1CC21CC1,2.31103,1.74462,1.21029,1.6623,83.65,-0.2285,0.0169,0.2454,1070.8887,0.146712,-364.715046,-364.70694,-364.705996,-364.747396,32.125,-1791.257070968,-1802.169452478,-1812.245364491,-1668.93548658
gdb_52591,CC#CC(C#N)C1CO1,2.5702,1.00754,0.79975,4.3053,77.8,-0.2677,0.0139,0.2816,1450.4811,0.121885,-400.705104,-400.695383,-400.694438,-400.742113,32.652,-1648.685143641,-1656.8063651191,-1665.695657613,-1542.4020617841
gdb_33774,C#CC12CC(CC=C1)O2,3.70596,1.42926,1.2244,1.833,79.27,-0.2409,-0.0084,0.2325,1035.5773,0.136169,-384.638595,-384.631237,-384.630293,-384.669988,30.018,-1755.5543189041,-1766.0475244021,-1775.53044041,-1639.3697725361
gdb_119831,CCCC1=CCC(O)C1,4.04077,0.75207,0.70408,1.7411,88.97,-0.2343,0.0251,0.2594,1720.9816,0.205703,-388.313712,-388.303892,-388.302948,-388.348992,36.802,-2178.1684527151,-2192.4480475191,-2205.488939557,-2024.3101485141
gdb_49111,O=CC1=C2NC3C(C1)C23,3.66202,1.48273,1.22568,4.7251,79.33,-0.2312,-0.0886,0.1426,998.9309,0.124465,-400.623075,-400.616116,-400.615172,-400.654486,27.462,-1597.21120788,-1607.065609216,-1615.955529219,-1487.4153306411
gdb_18880,C1C2CC3CC1C2O3,3.2997,2.69483,2.42661,1.312,68.88,-0.2477,0.0856,0.3332,699.7888,0.158763,-347.814386,-347.809023,-347.808079,-347.843433,23.603,-1769.3701845571,-1782.0031957451,-1792.079735267,-1647.4696587081
gdb_18094,C1C=CC2OC=NC12,3.98252,2.37716,1.7539,1.6762,64.85,-0.2477,0.005,0.2526,743.1796,0.122393,-362.691228,-362.685403,-362.684458,-362.721236,22.867,-1543.8258797051,-1553.5026959941,-1561.799619992,-1442.276725744
gdb_81233,OC1C2CC3OCC13N2,2.4494,1.93743,1.70052,3.2663,71.86,-0.2404,0.0607,0.301,899.0811,0.149533,-438.985076,-438.978025,-438.977081,-439.01605,29.074,-1687.3516207121,-1698.924769199,-1709.000681212,-1563.654536596
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_123317,C#Cc1c(c[nH]n1)C#N,2.00096,1.92973,0.98235,4.5021,75.83,-0.2568,-0.035,0.2218,1086.8632,0.079149,-394.533839,-394.526469,-394.525525,-394.565944,27.175,-1381.024944745,-1387.0666013971,-1393.58453738,-1298.0462921301
gdb_102497,CCC(OC)C(C)(C)O,1.92173,1.28302,0.96529,1.0934,85.38,-0.2447,0.0729,0.3176,1407.8114,0.224435,-426.626776,-426.614755,-426.61381,-426.663563,43.85,-2237.6004576141,-2252.275383088,-2266.501639627,-2071.060824032
gdb_51404,O=CNC1C2CC1C2=O,3.9116,1.00947,0.89184,4.9205,71.89,-0.2444,-0.0064,0.238,1269.3345,0.124597,-437.866337,-437.858421,-437.857477,-437.90046,29.157,-1613.184449475,-1622.437697189,-1631.327617192,-1504.834352972
gdb_61005,CN(C=O)C1CC1C=O,2.86148,1.01092,0.88655,3.3779,75.44,-0.2505,-0.0323,0.2183,1337.3509,0.145919,-439.100574,-439.09119,-439.090246,-439.135444,33.126,-1759.827655194,-1769.936825184,-1780.012737197,-1638.575346142
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_81990,CC1C2CC2C1(O)C#C,2.46601,1.44192,1.28135,1.1398,81.48,-0.2485,0.0335,0.282,1102.1341,0.156967,-385.825235,-385.816105,-385.815161,-385.858449,35.39,-1872.3299787501,-1883.4883437881,-1894.157251806,-1743.9171644991
gdb_57979,CC(C)C(=O)OCC#C,3.23328,0.90408,0.82403,1.5751,77.87,-0.2692,0.0109,0.2801,1479.0995,0.155534,-423.030587,-423.020038,-423.019094,-423.068014,36.846,-1864.5143541551,-1874.781656413,-1885.4505644311,-1738.489211649
gdb_80803,CC1C2OC1(C#N)C2C,1.9233,1.71123,1.20857,4.5879,77.62,-0.2622,-0.0057,0.2564,1119.8412,0.146287,-401.896749,-401.888072,-401.887128,-401.929832,32.704,-1768.6014860321,-1779.1549323941,-1789.230844407,-1646.483842069
gdb_99980,CC(O)(CO)C(O)C#C,2.81128,1.11571,0.97847,1.5764,73.12,-0.2565,0.0308,0.2873,1264.678,0.154565,-460.115081,-460.104223,-460.103279,-460.150321,39.928,-1780.8592468381,-1790.932021306,-1801.6009293241,-1653.205718477
gdb_66855,OC12C3C4C1CC2CN34,2.56739,2.08514,1.82273,2.1817,73.21,-0.2253,0.0656,0.2909,859.1433,0.149964,-401.88793,-401.881398,-401.880453,-401.918295,27.933,-1763.067484161,-1774.966937328,-1785.042221832,-1639.244270736
gdb_16624,CC1C2CC2CC1=O,2.94966,2.26543,1.51124,2.7443,70.63,-0.2381,-0.0157,0.2224,875.5479,0.154467,-347.831664,-347.824312,-347.823367,-347.863145,28.563,-1780.212285059,-1791.5971808461,-1801.673092859,-1659.839116116
gdb_4878,CCc1c[nH]c(=O)o1,4.75968,1.41827,1.16395,4.6702,63.9,-0.2115,0.027,0.2385,1014.3182,0.119364,-399.864771,-399.857186,-399.856242,-399.896973,27.53,-1516.0498213291,-1524.6215942691,-1532.919145776,-1415.621398442
gdb_19846,C1CC2OC2C2NC12,3.30185,2.48999,1.76651,3.0739,66.66,-0.2402,0.0679,0.3081,776.8453,0.145285,-363.826702,-363.820497,-363.819553,-363.856742,25.316,-1628.4944140571,-1639.709882414,-1649.193425931,-1513.594378612
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_106436,CNC12CN(C1)C2C#N,2.70994,1.34179,1.06511,4.3351,77.34,-0.2419,0.0018,0.2437,1168.2553,0.148567,-398.050075,-398.041687,-398.040743,-398.083447,31.382,-1703.939821127,-1714.6739900811,-1724.749902094,-1581.643337099
gdb_13385,CCCC1CN=CO1,5.49952,1.07034,0.97729,1.8693,71.77,-0.2453,0.0262,0.2715,1240.4698,0.166488,-365.087734,-365.079496,-365.078552,-365.121224,29.554,-1791.9517234311,-1803.6685714791,-1814.338107006,-1665.845632264
gdb_7209,CC#CC(=O)C(C)C,3.94757,1.05213,0.89564,3.4346,78.9,-0.2496,-0.0443,0.2054,1345.3278,0.150267,-347.808305,-347.798166,-347.797222,-347.845235,34.102,-1765.5543023281,-1775.190330532,-1785.266870054,-1648.600429926
gdb_103549,CC1(CO)CC(=O)C1O,2.75001,1.16108,1.01737,1.8289,71.89,-0.2511,-0.0272,0.2239,1226.7826,0.156081,-460.16127,-460.15129,-460.150346,-460.196051,36.342,-1809.8432600391,-1820.4669874091,-1831.1358954271,-1681.9017050471
gdb_2510,COC(C#N)C#N,3.40959,2.35867,1.45933,4.3677,51.87,-0.3184,-0.0403,0.2781,775.2676,0.076999,-339.426816,-339.419476,-339.418532,-339.458581,24.111,-1133.491469515,-1138.662143675,-1144.588338671,-1061.920303011
gdb_8586,O=C1CC23CC(C2)C13,4.66387,1.85367,1.70672,2.7413,70.3,-0.2421,-0.0238,0.2184,798.1183,0.130991,-346.503169,-346.497016,-346.496072,-346.533244,25.102,-1574.4213360181,-1584.781509608,-1593.67205712,-1466.536851193
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_94225,CC1OCC1(O)CC#N,3.40584,1.07603,0.98056,2.0931,72.06,-0.2618,0.0133,0.2752,1242.9691,0.145598,-439.082871,-439.073439,-439.072495,-439.117636,34.022,-1748.7188633671,-1758.797912925,-1768.873824938,-1627.40066587
gdb_26833,Cc1c([nH]c(n1)C=O)O,3.44552,1.12487,0.85251,6.0695,77.14,-0.217,-0.0486,0.1684,1276.3273,0.111774,-453.996511,-453.987753,-453.986809,-454.030729,30.927,-1546.2656346971,-1554.1013395801,-1562.398263578,-1444.352525516
gdb_48976,O=CC12CN=C3NC1C23,3.54785,1.59954,1.24379,1.6336,71.26,-0.239,-0.0693,0.1697,955.9126,0.111345,-416.66882,-416.661644,-416.6607,-416.700525,27.589,-1477.312435741,-1486.141487371,-1494.438411369,-1374.078420115
gdb_109783,CCC1C(C)N1C1CC1,1.8913,1.39734,0.93978,1.2841,90.82,-0.2146,0.0813,0.2959,1389.4772,0.216218,-368.372127,-368.361913,-368.360969,-368.407436,38.271,-2202.553452455,-2217.4743614571,-2231.1082495,-2041.9757818821
gdb_92217,CC1OC2CC3OC2C13,3.16324,1.66079,1.55309,1.305,72.88,-0.2324,0.0808,0.3132,942.6151,0.161803,-423.006349,-422.99955,-422.998606,-423.037247,28.346,-1849.3047910131,-1861.925252021,-1872.594160039,-1719.1826422461
gdb_97327,CN=CNC(=O)C(C)O,4.37623,0.69859,0.62871,2.2761,80.56,-0.2573,-0.0243,0.233,1792.6037,0.157214,-456.383962,-456.373645,-456.372701,-456.420008,36.338,-1788.709384428,-1799.121013756,-1809.789921774,-1661.201438155
gdb_37298,C1OC2C1C1C3OC3C21,3.17564,1.83624,1.73059,2.9908,69.86,-0.2324,0.0553,0.2877,856.638,0.137253,-421.716778,-421.710513,-421.709569,-421.747168,26.163,-1667.939002288,-1679.1174476141,-1688.600363622,-1550.8690407211
gdb_72443,CC12COC(C1)C1OC21,2.36954,2.15138,1.51884,1.2568,72.67,-0.2451,0.0827,0.3279,932.329,0.161206,-423.012356,-423.005333,-423.004388,-423.043251,29.334,-1853.0742375761,-1865.554136568,-1876.222417077,-1722.950206282
gdb_72690,CC12COC1(CO2)C=O,2.32142,1.57714,1.45719,1.9898,68.87,-0.2548,-0.0494,0.2054,1004.8662,0.133477,-458.930398,-458.921928,-458.920983,-458.963613,31.036,-1665.3116221051,-1675.1057825771,-1684.588071076,-1549.7583497911
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_24182,c1cn2cncc2cn1,4.20934,1.68827,1.20498,1.8298,77.92,-0.2169,-0.0506,0.1664,935.9456,0.106023,-395.796255,-395.79041,-395.789466,-395.82638,23.511,-1545.350726575,-1554.12643994,-1561.830367933,-1447.758644368
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_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_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_140,C#CC1CN1,17.05252,3.4088,3.26202,1.2763,45.22,-0.2422,0.0322,0.2744,408.3613,0.079399,-210.001565,-209.996559,-209.995615,-210.029132,17.704,-959.618765759,-965.365493181,-970.69994719,-897.546202988
gdb_86357,CN1CC(O)C1CC#N,2.5038,1.24145,0.89808,3.3761,76.66,-0.2355,0.0332,0.2687,1289.118,0.158588,-419.19431,-419.184923,-419.183979,-419.228997,34.1,-1806.376900323,-1817.37274053,-1828.041648548,-1678.272192991
gdb_114980,COC1CC=CC(=N)O1,2.3158,1.63086,1.13829,3.0775,76.75,-0.2463,-0.03,0.2163,1115.7303,0.148341,-439.104456,-439.096041,-439.095097,-439.137848,31.177,-1762.2636451321,-1772.9808713431,-1783.056783356,-1640.0838777781
gdb_69614,CC12CN1C1(CC21)C#N,3.27445,1.28248,1.20517,5.3531,78.21,-0.2434,0.0037,0.2471,1095.2673,0.135525,-380.803296,-380.795382,-380.794438,-380.835472,30.896,-1698.030568874,-1708.1742518591,-1717.657167867,-1581.977171887
gdb_94790,CC1OCC2(CO2)C1=O,2.75262,1.52248,1.16092,1.9825,68.81,-0.2432,-0.0444,0.1988,1076.8047,0.134693,-458.95626,-458.947914,-458.94697,-458.989561,30.717,-1681.5402598631,-1691.4122314511,-1700.8951474591,-1566.0409533231
gdb_30982,COc1c(oc(=O)o1)N,2.41028,1.50617,0.96094,4.0155,61.5,-0.2265,0.0261,0.2525,1158.0475,0.099848,-510.989181,-510.980655,-510.979711,-511.022946,30.022,-1417.261079459,-1424.353186177,-1432.05711417,-1321.545249162
gdb_7426,CC(O)C(=O)C(N)=N,3.36159,1.54444,1.19561,3.7887,63.49,-0.2576,-0.066,0.1917,1010.4736,0.129006,-417.084539,-417.075598,-417.074654,-417.118042,32.445,-1505.0094279831,-1513.618223954,-1522.508771466,-1398.4038065
gdb_88185,CC1NC11COCC=C1,3.42387,1.20127,1.04042,2.4283,83.6,-0.2254,0.0103,0.2358,1222.9891,0.172089,-403.129863,-403.121506,-403.120561,-403.162662,32.45,-1914.539999144,-1927.0713538741,-1938.332630388,-1778.873180853
gdb_43279,O=C1C=CC23CN(C2)C13,3.25541,1.72356,1.36206,4.2212,75.22,-0.2333,-0.0658,0.1675,933.7821,0.126095,-400.65328,-400.646854,-400.64591,-400.683928,26.373,-1616.1651172251,-1626.3539808581,-1635.243900861,-1505.890450619
gdb_110223,COC1C2(O)CCC12O,2.13304,1.38988,1.26909,2.4836,72.18,-0.2292,0.0646,0.2938,1141.9211,0.156297,-460.106744,-460.096974,-460.09603,-460.141066,35.666,-1775.6277043051,-1786.383208565,-1797.052116583,-1647.3981226821
gdb_108422,COC12CCC1C=CC2,2.58021,1.59019,1.2252,1.021,83.07,-0.2338,0.0255,0.2593,1109.686,0.18307,-387.082499,-387.074063,-387.073118,-387.115571,32.793,-2033.422834212,-2046.7937959841,-2058.648068503,-1891.549951911
gdb_44222,N=C1OC2C1CC21CO1,4.105,1.24493,1.14745,1.0316,70.12,-0.263,0.0175,0.2805,1070.8648,0.124493,-437.83941,-437.832179,-437.831235,-437.871383,27.992,-1596.287514632,-1605.9706060111,-1614.860526014,-1486.588273779
gdb_94540,CC1CCC1C(C)(C)C,2.29652,1.23359,1.0528,0.1101,95.32,-0.2744,0.0703,0.3446,1366.0525,0.250804,-353.557365,-353.546613,-353.545669,-353.592196,42.017,-2467.053516027,-2484.3031109281,-2499.715986986,-2286.4275604131
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_120407,COCC1CC(=O)C1C,2.83632,0.93594,0.81633,2.7404,80.17,-0.2371,-0.0156,0.2215,1497.028,0.180057,-424.226428,-424.216342,-424.215398,-424.262165,35.962,-1987.0637243101,-1999.398668723,-2011.253568751,-1846.6071298221
gdb_25868,c1c(oc(=O)o1)C(=O)N,4.33267,1.13398,0.89875,2.1884,58.61,-0.2611,-0.0497,0.2114,1161.269,0.077515,-509.840608,-509.83296,-509.832016,-509.87329,27.346,-1324.372804716,-1330.238758848,-1336.756694831,-1241.348343944
gdb_47565,O=C1CNCC2CN2C1,2.50506,1.62864,1.10933,3.1501,76.0,-0.2185,-0.024,0.1945,1102.5305,0.161625,-419.17957,-419.17172,-419.170776,-419.21202,30.669,-1797.1274176631,-1809.0877392031,-1819.756647221,-1667.618972698
gdb_115271,CC1(C)COC(CO)O1,2.86144,1.23155,1.1567,2.2183,74.62,-0.2479,0.0784,0.3263,1197.3019,0.181197,-461.372895,-461.363362,-461.362418,-461.407019,35.882,-1942.2972322501,-1954.978561631,-1966.833461659,-1800.572442073
gdb_14322,N=C1CC2CCC2O1,4.20206,1.83853,1.56441,3.19,68.75,-0.2524,0.0315,0.2839,854.1879,0.144672,-363.878524,-363.871887,-363.870942,-363.909628,25.858,-1661.0131854551,-1671.9575699241,-1681.440485932,-1546.780819586
gdb_103981,CC12CC1CC2(C)CO,2.49231,1.31146,1.20066,1.6045,85.36,-0.2428,0.0743,0.3171,1202.5236,0.204395,-388.264959,-388.255139,-388.254194,-388.298715,38.091,-2147.575506438,-2161.8551012421,-2174.895365771,-1992.7608785211
gdb_117475,COCC(=O)COC=O,6.27132,0.62985,0.58685,6.5813,68.48,-0.2673,-0.0378,0.2296,1832.0315,0.131675,-496.109549,-496.099429,-496.098484,-496.146302,33.444,-1641.0546342011,-1649.812777314,-1659.295065813,-1527.465465057
gdb_77498,CC12OC(C)(C1O)C2O,1.92569,1.78958,1.29624,2.2951,72.19,-0.245,0.0604,0.3055,1085.9539,0.156269,-460.109457,-460.100071,-460.099127,-460.142766,35.8,-1777.3301362221,-1788.3266039381,-1798.9955119561,-1648.464887982
gdb_20211,C1OC2CCN3C1C23,3.26885,2.79723,2.17541,0.2399,65.92,-0.2319,0.09,0.3219,706.0965,0.146012,-363.844715,-363.838919,-363.837975,-363.874474,23.731,-1639.7977336741,-1651.269853212,-1660.753396729,-1524.7213682
gdb_68729,CC12OC1(C#N)C1OC21,2.5236,1.6787,1.31849,3.9861,66.27,-0.276,-0.0145,0.2615,972.7413,0.098961,-436.621737,-436.614102,-436.613158,-436.653872,28.53,-1460.038367989,-1467.690840244,-1475.394768237,-1363.8117453661
gdb_46276,O=C1OCC11CC2NC12,3.16502,1.47252,1.23339,5.4978,68.51,-0.2398,0.0064,0.2462,1016.591,0.125336,-437.853047,-437.845811,-437.844866,-437.885017,27.631,-1604.8448548651,-1614.524808699,-1623.414101193,-1495.143731485
gdb_52929,CC#CC12CC(C1)C2=O,3.37622,0.97666,0.8611,2.8871,85.2,-0.2293,0.0106,0.2399,1396.5041,0.135037,-384.63856,-384.629869,-384.628925,-384.674008,31.284,-1755.532356089,-1765.1890920901,-1774.672008098,-1641.8923587161
gdb_33611,N#CC12C3C1N1CC3C21,5.17601,1.307,1.29087,4.5472,74.17,-0.2454,0.0087,0.2542,974.6554,0.115032,-379.587412,-379.58122,-379.580276,-379.617978,25.056,-1562.904035832,-1572.351183827,-1580.648107825,-1459.211311127
gdb_97453,CN=COCC1COC1,6.41641,0.57977,0.56191,2.4875,80.9,-0.2514,0.0211,0.2724,1995.7747,0.169335,-440.250168,-440.2402,-440.239256,-440.287429,33.713,-1853.356616626,-1864.876426848,-1876.138330871,-1720.233719821
gdb_73088,CC12COC1C=CCO2,2.41255,1.84145,1.35584,2.0622,75.97,-0.2466,0.0055,0.2521,1013.0391,0.159603,-423.011181,-423.003211,-423.002267,-423.043629,30.97,-1852.3369145011,-1864.2225624701,-1874.891470488,-1723.187404684
gdb_33400,N#C[C-](C#N)C1C[NH2+]C1,2.85921,1.27232,1.01764,12.3381,78.59,-0.165,-0.0112,0.1539,1160.4101,0.126662,-396.87678,-396.868505,-396.867561,-396.910956,29.869,-1595.538268886,-1604.5662408691,-1613.456160872,-1487.117263866
gdb_26411,CC(C)Oc1cc[nH]c1,4.17724,0.94014,0.84485,2.3107,82.32,-0.1855,0.0511,0.2366,1428.078,0.170733,-403.181408,-403.172149,-403.171205,-403.215577,34.987,-1946.884950549,-1958.850292161,-1970.112196184,-1812.077819588
gdb_129832,c1c(c(noc1=O)N)N,3.19037,1.4276,0.9896,7.331,69.81,-0.2351,-0.0571,0.178,1101.6081,0.102353,-470.019276,-470.01164,-470.010696,-470.051202,29.659,-1411.946705738,-1419.597295466,-1427.301223459,-1314.972719896
gdb_69084,CC12CC1(CCO2)C#N,2.56336,1.5781,1.20528,3.6224,76.65,-0.2503,0.0287,0.279,1068.8388,0.148167,-401.963835,-401.955591,-401.954647,-401.996365,31.603,-1810.6985548061,-1821.5237125651,-1831.599624578,-1688.2338983661
gdb_45881,O=C1CC=CCC2OC12,2.22731,1.96673,1.26145,3.9098,72.53,-0.2456,-0.0261,0.2195,1004.9143,0.136448,-421.822339,-421.814759,-421.813815,-421.854579,29.155,-1734.1794798371,-1744.532750828,-1754.015666836,-1618.27040992
gdb_69902,OC12CC1C1CC21C=O,2.93259,1.51881,1.15701,2.8225,74.16,-0.2197,-0.0265,0.1932,1053.7698,0.134301,-421.761097,-421.753116,-421.752172,-421.79329,31.275,-1695.7495736591,-1705.851213541,-1715.334129549,-1579.811010819
gdb_70264,CC12CC1OC(O2)C#C,2.92095,1.49438,1.22601,1.5098,73.17,-0.25,0.0289,0.2789,1054.7029,0.133796,-421.766899,-421.758574,-421.757629,-421.799689,31.921,-1699.3903808771,-1709.276157663,-1718.7584461621,-1583.82644091
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_51427,O=CCC1C2CCC1O2,3.46339,1.06091,1.03072,1.9766,74.95,-0.2495,-0.0269,0.2225,1227.0951,0.159881,-423.012331,-423.004356,-423.003412,-423.046267,30.057,-1853.0585498511,-1864.9410602751,-1875.609968293,-1724.842773426
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_37425,C1C2CC3C4OC4C1N23,2.87186,2.17794,1.76217,0.2872,72.47,-0.2137,0.0707,0.2844,840.1063,0.151239,-401.89301,-401.887003,-401.886059,-401.923036,25.897,-1766.2552298811,-1778.4841252731,-1788.560037286,-1642.2192909051
gdb_106028,COC12C3NC(C13)C2=O,2.66871,1.69371,1.28427,3.5474,68.72,-0.2181,-0.0004,0.2177,1000.7622,0.123652,-437.803805,-437.795988,-437.795043,-437.836579,29.143,-1573.9450566871,-1583.260427792,-1592.149720286,-1464.748450543
gdb_119806,CCCC1=CCC(=O)C1,4.25019,0.75893,0.67827,2.8886,86.24,-0.2381,-0.0139,0.2242,1702.6276,0.181542,-387.136546,-387.127071,-387.126126,-387.171837,34.746,-2067.3378131351,-2080.0567930561,-2091.911065575,-1926.8573733051
gdb_96262,OC1CCOC=NCC1,2.4235,1.50159,1.03569,2.8845,75.6,-0.2512,0.0057,0.2569,1169.3949,0.172263,-440.280118,-440.271599,-440.270655,-440.313038,32.883,-1872.1505111761,-1884.579581939,-1895.841485962,-1736.3035978021
gdb_53216,CC#CC1OC(=N)C1O,3.11637,0.95652,0.86676,3.4754,76.19,-0.264,0.0078,0.2718,1389.6913,0.122302,-437.85074,-437.841288,-437.840344,-437.886608,32.734,-1603.397191602,-1611.686585492,-1620.5765054951,-1496.1420983041
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_121936,CCCOC(C)C1CC1,2.81354,0.80027,0.68066,1.0239,90.32,-0.2465,0.0875,0.334,1801.1809,0.22698,-389.480825,-389.469769,-389.468824,-389.518205,39.899,-2282.690744318,-2297.971843486,-2312.198100025,-2116.779247245
gdb_61861,CC(CC(C)=O)OC=O,2.00337,1.16744,0.83229,5.2948,73.66,-0.259,-0.0253,0.2337,1429.9879,0.154808,-460.215985,-460.205409,-460.204465,-460.252975,36.157,-1844.1774149741,-1854.42714698,-1865.0960549981,-1717.6220273631
gdb_43552,O=C1OC(C#N)C11CO1,2.53337,1.53214,1.09476,2.3061,60.15,-0.3014,-0.0444,0.257,1035.0006,0.076465,-472.61568,-472.608202,-472.607258,-472.648193,26.495,-1319.904313127,-1325.877571298,-1332.395507281,-1237.0298270061
gdb_64516,CC1(C=O)C2C3C1CN23,2.72623,1.76637,1.36218,2.7414,74.54,-0.2399,-0.0274,0.2126,978.6208,0.147018,-401.884044,-401.876247,-401.875303,-401.916215,30.207,-1760.6289841871,-1771.734638469,-1781.810550482,-1637.9390520161
gdb_119308,C1C(CN1)(CCO)C#N,2.12759,1.19933,0.895,2.4293,75.85,-0.2445,0.0238,0.2683,1338.0986,0.159501,-419.186925,-419.17745,-419.176506,-419.22166,34.038,-1801.742746358,-1812.683365773,-1823.352273791,-1673.668159458
gdb_96911,CN=C1OC2(CC2)C1O,2.94763,1.21465,0.95911,1.943,76.39,-0.2477,0.0123,0.26,1264.7279,0.1457,-439.054909,-439.04568,-439.044736,-439.089191,33.467,-1731.1724567091,-1741.378890594,-1751.454802607,-1609.551172365
gdb_23429,ON=C1CC2C(C=O)C12,3.10998,1.06083,0.93667,3.0269,75.05,-0.2388,-0.0289,0.2099,1253.1527,0.122821,-437.816351,-437.808109,-437.807164,-437.849627,30.628,-1581.817784601,-1590.8664643811,-1599.755756875,-1472.936187975
gdb_76748,CC12OCC1C(O)C2O,2.33509,1.73474,1.3641,2.5821,70.62,-0.2406,0.0447,0.2853,1024.1485,0.158311,-460.123383,-460.114682,-460.113738,-460.156532,33.451,-1786.0688265561,-1797.495137937,-1808.164045955,-1657.1031768761
gdb_62242,OC(CCCC=O)C#C,5.24919,0.53749,0.5038,3.2324,79.76,-0.2495,-0.0212,0.2283,2081.2606,0.155062,-422.996801,-422.986106,-422.985162,-423.034031,37.04,-1843.3133350811,-1853.4890210251,-1864.157929043,-1717.1645733021
gdb_67472,OC12C3CC1CCOC23,2.50336,1.69353,1.57407,1.0213,73.6,-0.2222,0.0738,0.296,967.8223,0.161138,-422.989619,-422.982049,-422.981105,-423.021367,30.353,-1838.8065654431,-1850.9432170121,-1861.61212503,-1709.217799326
gdb_130843,c1c(c([nH]n1)C=O)C=O,2.78507,1.32465,0.89769,1.4259,71.01,-0.269,-0.098,0.1709,1172.0843,0.090276,-452.787445,-452.779908,-452.778964,-452.820061,26.451,-1415.4174580171,-1422.242245901,-1429.353177889,-1325.8700411901
gdb_91591,OC1CC2CC12OC=O,3.06208,1.16063,0.98218,4.3941,69.76,-0.2664,0.0057,0.2721,1212.9957,0.134272,-458.946669,-458.938018,-458.937073,-458.980718,31.509,-1675.5218210441,-1685.2024023871,-1694.6846908861,-1560.4918912361
gdb_95140,CN1CCC2CC1C2=O,2.53888,1.56526,1.32533,3.3446,79.12,-0.2072,-0.0112,0.196,1067.4895,0.172744,-403.141048,-403.133118,-403.132174,-403.17324,31.315,-1921.5586873091,-1934.3579883821,-1945.619892405,-1785.5109710551
gdb_16977,C1OC23CC(C=C2)C13,4.02346,2.31959,2.17189,1.8087,68.79,-0.2289,0.0035,0.2324,706.2449,0.131774,-346.467209,-346.461531,-346.460587,-346.496446,24.505,-1551.8561123781,-1562.514352743,-1571.404900255,-1443.445775011
gdb_64338,CC1(CC(=O)CNC1)C,2.39573,1.39746,1.13849,2.5509,81.8,-0.2112,-0.0136,0.1976,1192.5887,0.194495,-404.378873,-404.369612,-404.368667,-404.412433,36.045,-2070.45339532,-2084.1945874021,-2096.641855926,-1921.8931496061
gdb_24911,N=C1CC2=C(O1)C=CO2,4.94537,1.33327,1.05705,2.0452,69.29,-0.2127,-0.007,0.2057,1047.8534,0.103113,-436.70844,-436.701879,-436.700935,-436.739539,25.596,-1514.445280816,-1522.7716977371,-1530.47562573,-1417.568558869
gdb_116567,CCN=C1OC2(C)CC12,4.32271,0.8986,0.83947,2.5017,84.69,-0.2445,0.0258,0.2703,1481.9253,0.169408,-403.129331,-403.120029,-403.119084,-403.164165,34.391,-1914.206164356,-1926.144523081,-1937.405799595,-1779.81632688
gdb_113191,CC(O)C1(C)OC1CO,2.55317,0.99589,0.908,1.7791,75.01,-0.2526,0.0669,0.3195,1415.0985,0.178445,-461.336643,-461.325617,-461.324673,-461.373242,39.422,-1919.5487759821,-1931.2932344261,-1943.1481344541,-1779.3770705801
gdb_90541,OC1CN2C(CC12)C#C,4.23948,1.0696,0.98375,2.1998,78.54,-0.2192,0.0319,0.251,1224.261,0.146851,-401.85672,-401.848281,-401.847337,-401.890496,32.258,-1743.482928271,-1754.185721775,-1764.261633788,-1621.800148045
gdb_25549,c1c([nH]c(=O)o1)OC=O,6.31301,0.85583,0.77714,1.7416,58.71,-0.2366,-0.0333,0.2033,1328.9641,0.07673,-509.818605,-509.810938,-509.809993,-509.851705,26.913,-1310.5657241891,-1316.4197556501,-1322.9370641241,-1227.803562179
gdb_23273,CC1CC2NC2C1=NO,2.68135,1.43825,1.14786,1.6821,78.81,-0.2319,0.0083,0.2401,1120.941,0.160349,-419.157078,-419.148748,-419.147803,-419.189703,32.583,-1783.0134852351,-1794.6726024551,-1805.3408829641,-1653.6148543451
gdb_84226,CC12C3C(O)C=C1CN23,2.69738,1.71305,1.36066,1.3613,78.95,-0.2177,-0.0464,0.1712,997.909,0.147081,-401.825852,-401.817915,-401.81697,-401.857839,31.328,-1724.1129804591,-1735.1307834811,-1745.206067985,-1601.307586632
gdb_36138,C#CCC12CC1OCC2,3.88157,1.06064,0.96201,0.7937,79.84,-0.2298,0.0509,0.2807,1259.3327,0.158989,-385.843788,-385.835355,-385.834411,-385.877042,32.572,-1883.9721532271,-1895.5678920381,-1906.236800056,-1755.5844393361
gdb_24102,c1c(nco1)NCC#N,7.50241,0.75594,0.69135,3.5485,68.61,-0.2235,-0.0044,0.2191,1488.8052,0.102453,-432.893168,-432.88532,-432.884376,-432.926695,27.731,-1469.488653529,-1477.006838858,-1484.710766851,-1373.775333268
gdb_25202,N=C1OC=CC=CC1=N,2.60537,1.7787,1.05705,3.7784,82.74,-0.2282,-0.0675,0.1608,1063.0036,0.11494,-416.819065,-416.811665,-416.81072,-416.851922,27.826,-1571.5925254461,-1580.28101506,-1588.577311549,-1469.081400188
gdb_6300,CC(CC(C)=O)C#N,4.12541,1.09487,0.96754,3.8492,69.33,-0.2652,-0.0303,0.2349,1215.6047,0.139519,-363.908873,-363.899529,-363.898584,-363.943633,32.182,-1680.0574560961,-1689.303173702,-1698.78608971,-1568.119263131
gdb_60432,CC([NH3+])CCCC([O-])=O,3.04663,0.85304,0.74442,6.416,79.48,-0.2401,0.037,0.2771,1590.4019,0.193818,-441.528017,-441.517805,-441.516861,-441.563764,37.644,-2027.3667448531,-2040.5105483671,-2052.9584444001,-1879.9228376501
gdb_109199,OCC1=NCC(O1)C#C,4.25832,0.94498,0.85935,2.9472,72.33,-0.264,0.0067,0.2707,1333.2945,0.123233,-437.859336,-437.850495,-437.849551,-437.893832,31.525,-1608.791258966,-1617.464060855,-1626.353980858,-1500.67522332
gdb_95255,CC1CCC2OC3C2C13,2.6562,1.73287,1.35772,1.5741,80.65,-0.224,0.0796,0.3036,1037.4351,0.185144,-387.068071,-387.060629,-387.059685,-387.099575,30.848,-2024.36913436,-2038.3638400781,-2050.218740106,-1881.5123179471
gdb_10302,CCC(C#N)C(C)C,2.45907,1.58781,1.02949,3.9094,78.93,-0.3103,0.0372,0.3475,1201.0387,0.187169,-329.160863,-329.150921,-329.149977,-329.195568,35.745,-1974.174061941,-1986.59936765,-1998.454895187,-1835.715456109
gdb_81647,NC1=NC2CC(O1)C2O,2.69331,1.68402,1.52007,2.3985,68.22,-0.2252,0.0381,0.2633,944.1499,0.138548,-455.145695,-455.138345,-455.137401,-455.17699,30.005,-1639.537317439,-1650.033660482,-1659.51657649,-1522.419037679
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_91373,CC1OC2CC(C)C=C12,3.28437,1.18326,1.01397,1.4859,85.53,-0.2348,0.0083,0.2431,1273.229,0.182406,-387.070474,-387.061806,-387.060862,-387.103632,33.59,-2025.877038487,-2039.102418171,-2050.957318199,-1884.05812196
gdb_18251,COC1C=CC2CC12,4.29283,1.66761,1.37141,0.892,73.21,-0.2304,0.0113,0.2418,944.6502,0.154503,-347.783888,-347.776467,-347.775523,-347.815698,28.248,-1750.232415075,-1761.574012741,-1771.650552263,-1630.065696593
gdb_40556,C1CCC(=CC1)C2CC2,3.49396,1.03531,0.87811,0.2149,92.5,-0.2223,0.032,0.2542,1419.4624,0.208198,-351.168181,-351.159595,-351.158651,-351.201654,33.881,-2223.522293199,-2238.5768616181,-2251.617753656,-2068.7861039071
gdb_59918,CC(O)CC(=O)NC=N,2.75906,0.93286,0.71947,3.1985,77.26,-0.2485,-0.0115,0.237,1561.09,0.158549,-456.388161,-456.378262,-456.377318,-456.423456,35.631,-1791.3442947191,-1802.0182228091,-1812.6871308271,-1663.3650891871
gdb_72396,CC12CCC(O)(C1)C=C2,3.00942,1.45999,1.36689,1.4697,81.98,-0.2375,0.0202,0.2577,1061.9532,0.183441,-387.105921,-387.097771,-387.096827,-387.137653,33.892,-2048.1203500101,-2061.6707793561,-2073.525679384,-1905.4066056491
gdb_58288,CC(O)C(C)OC(C)=N,2.38679,1.04622,0.93241,2.2062,79.86,-0.2579,0.0276,0.2855,1420.8532,0.191171,-441.507368,-441.496322,-441.495378,-441.543777,39.862,-2014.4093115121,-2027.0297725201,-2039.477668553,-1867.380815267
gdb_88017,OC1CC11CCC11CN1,2.7864,1.30974,1.11377,1.0854,79.46,-0.2256,0.0663,0.2918,1169.6537,0.170017,-403.083769,-403.074729,-403.073785,-403.118016,34.058,-1885.6155992981,-1897.7183653811,-1908.980269404,-1750.8574140391
gdb_10710,CCC1(CO1)C(C)=O,2.48618,1.98239,1.4051,1.6875,67.93,-0.2457,-0.0235,0.2222,968.2949,0.150722,-384.946701,-384.937614,-384.936669,-384.980694,32.308,-1715.7231851291,-1726.018725292,-1736.094637305,-1596.6702951221
gdb_10227,CCCC(CO)CO,2.27516,1.15617,0.81931,2.0082,74.97,-0.2533,0.0722,0.3254,1447.8911,0.198345,-387.33615,-387.325576,-387.324632,-387.372143,37.225,-1959.420697842,-1972.3373430981,-1984.78586664,-1814.8809022911
gdb_4078,C1CC=CC(=NO)C1,4.36638,1.50133,1.16931,1.2065,76.47,-0.2219,-0.0273,0.1946,1012.9217,0.143901,-363.848987,-363.84171,-363.840766,-363.880387,28.242,-1642.478452122,-1653.021230831,-1662.504774348,-1528.431828917
gdb_98954,CCC(=O)NC(=O)C=O,5.09914,0.7368,0.64892,6.4296,69.63,-0.254,-0.0944,0.1596,1657.055,0.120753,-475.076433,-475.066492,-475.065548,-475.11307,33.207,-1608.3457275761,-1616.327642056,-1625.217562059,-1501.317165027
gdb_36032,C#CCC1(CC1)C1CO1,3.90482,1.01135,0.90267,1.5425,80.49,-0.2618,0.0491,0.311,1312.1768,0.157115,-385.818294,-385.809189,-385.808245,-385.852383,34.232,-1867.974438781,-1879.1484915441,-1889.817399562,-1740.110694905
gdb_12223,CC1CC(C=O)C1O,2.58787,1.94767,1.72974,3.0606,67.59,-0.2509,-0.0379,0.213,882.6301,0.152987,-384.941757,-384.933536,-384.932592,-384.974339,30.44,-1712.6207806331,-1723.4597435901,-1733.536283112,-1592.682475427
gdb_12606,CN1C(=N)COC1=O,3.27393,2.2844,1.36875,2.8948,60.44,-0.2605,-0.0065,0.254,845.2376,0.108668,-415.924668,-415.917375,-415.916431,-415.95655,25.739,-1405.031556558,-1412.897381873,-1420.601937375,-1310.779704758
gdb_25211,N=C1OC=NC=NC1=O,2.49783,1.93514,1.33883,4.4911,64.04,-0.273,-0.0884,0.1847,908.0393,0.078276,-468.821933,-468.814797,-468.813853,-468.85403,25.516,-1288.454817065,-1294.642055805,-1301.159991788,-1204.959097034
gdb_67055,CC12C3CC1(C3)OC2=O,2.92118,1.74543,1.43474,4.0999,72.92,-0.2574,-0.0089,0.2485,945.59,0.135188,-421.724011,-421.716668,-421.715724,-421.755404,29.497,-1672.4777748851,-1682.9797655091,-1692.4626815171,-1556.0372048451
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_49817,C1C(CC(=O)C1=O)C=O,2.83542,1.18792,0.98611,3.037,66.64,-0.2459,-0.1031,0.1428,1175.237,0.110423,-457.803021,-457.794697,-457.793753,-457.837183,29.524,-1585.7240281261,-1593.8326994241,-1602.129623422,-1484.1359686071
gdb_124862,CC1(CC1)c2ncon2,3.62797,1.30995,1.04811,1.0135,73.61,-0.2619,-0.0245,0.2374,1135.4182,0.136586,-418.002625,-417.994722,-417.993777,-418.036416,29.478,-1686.4354575721,-1696.5854156471,-1706.0677041461,-1571.139463948
gdb_98795,CCC(=N)N1CCC1=O,2.98857,1.17566,0.86183,3.1545,80.07,-0.2549,-0.0159,0.2389,1346.3104,0.159127,-419.247371,-419.238092,-419.237148,-419.282196,33.283,-1839.673155372,-1850.736766551,-1861.405674569,-1711.6550442821
gdb_122672,CCCOC1CCOC1,4.20053,0.70948,0.68095,1.7832,83.03,-0.2415,0.085,0.3265,1782.3789,0.205436,-425.427739,-425.417686,-425.416742,-425.464483,35.637,-2113.045568695,-2127.178326393,-2140.219218431,-1959.849913998
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_23496,ON=C1C2CC3C2CC13,3.27017,1.50741,1.29401,1.2305,79.3,-0.2356,0.0213,0.2569,1016.1908,0.149768,-401.870638,-401.863711,-401.862767,-401.90179,28.663,-1752.216598533,-1763.8681856451,-1773.944097658,-1628.887234691
gdb_73388,OC12CCC3C1C2C3=O,2.90416,1.63555,1.32194,2.7894,71.92,-0.2341,-0.0002,0.234,980.638,0.136783,-421.825734,-421.81845,-421.817506,-421.857194,29.305,-1736.3098728921,-1746.848886547,-1756.331802555,-1619.911345955
gdb_79702,CC1C2C3CN3C1C2C,2.57633,1.67243,1.28683,1.5091,85.67,-0.2222,0.0927,0.315,1094.7427,0.19613,-367.148628,-367.14055,-367.139606,-367.180655,33.023,-2062.648438378,-2077.1326011161,-2089.580497149,-1913.3822450391
gdb_76304,CC1C(C)N(C)C1C#N,2.2095,1.43257,0.99214,4.3692,84.06,-0.2364,0.019,0.2554,1264.1777,0.181196,-383.271706,-383.261739,-383.260795,-383.306316,36.48,-1991.276819736,-2003.68643772,-2015.541337748,-1850.008856111
gdb_33849,C#CC12CC3CC3C1N2,4.12893,1.26609,1.13404,2.2479,81.81,-0.2322,0.0383,0.2705,1103.8152,0.148752,-364.744439,-364.736929,-364.735985,-364.776045,30.744,-1809.7014430051,-1820.9878198791,-1831.063731892,-1686.9129919211
gdb_108890,COC1=NC(CN1)C#N,3.39247,1.08601,0.87057,4.6466,70.95,-0.2421,0.0221,0.2642,1289.6519,0.125825,-434.090868,-434.082353,-434.081408,-434.124644,30.142,-1593.204562915,-1602.0813052291,-1610.970597723,-1484.276530623
gdb_87995,CC1OC11COC1(C)C,2.66549,1.24593,1.1946,1.8783,78.57,-0.2473,0.0808,0.3281,1205.5874,0.179047,-424.204273,-424.194389,-424.193444,-424.23867,36.707,-1973.1612624151,-1985.622963646,-1997.477236165,-1831.863805867
gdb_122796,COCCCC(=O)C=O,4.64906,0.55254,0.49995,1.6878,74.59,-0.2532,-0.0959,0.1573,2124.5263,0.15498,-460.170502,-460.159799,-460.158854,-460.208359,35.421,-1815.6364231271,-1825.8064614901,-1836.4747419991,-1689.6250858191
gdb_108067,CCC12OC3CC1(C)C23,2.65709,1.54146,1.14855,1.6881,82.5,-0.2204,0.0862,0.3066,1156.7672,0.181428,-387.038196,-387.02941,-387.028466,-387.071469,34.007,-2005.6223029851,-2018.773636607,-2030.628536635,-1863.875549993
gdb_125548,Cc1cc2n(n1)CCN2,4.74249,1.23888,1.00624,3.2109,80.34,-0.1955,0.0447,0.2402,1183.3544,0.151277,-398.155232,-398.147496,-398.146552,-398.187545,29.392,-1769.92678504,-1781.070089862,-1791.146001875,-1646.965768981
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_44455,N=C1CC2C3CC2(C3)O1,4.0855,1.40927,1.27666,2.834,77.44,-0.2585,0.0211,0.2796,1018.1567,0.150321,-401.893934,-401.887356,-401.886411,-401.924759,27.831,-1766.835048197,-1778.7056359501,-1788.780920454,-1643.300488912
gdb_19415,OC1C2OC2C11CO1,3.28184,2.1791,1.65474,1.1626,56.79,-0.2475,0.0611,0.3086,781.6379,0.106086,-419.597503,-419.590784,-419.589839,-419.628365,25.623,-1360.6076844121,-1368.834327402,-1376.538255395,-1266.075963598
gdb_9163,CNC(=O)C#CC=O,6.80656,0.78305,0.72072,3.8154,69.53,-0.2724,-0.0809,0.1915,1481.6875,0.093173,-398.599231,-398.590111,-398.589167,-398.635085,28.857,-1349.763701383,-1355.59514252,-1362.706702017,-1264.997903136
gdb_28050,Cc1cc(co1)NC=O,5.58319,0.92684,0.79883,4.0686,75.31,-0.2061,0.0039,0.21,1379.4347,0.124477,-437.946038,-437.937633,-437.936689,-437.979497,30.494,-1663.197544284,-1672.1439400971,-1681.0338601,-1554.430781805
gdb_69051,CC12CC1(CC=O)CO2,3.45315,0.97475,0.89143,2.3889,77.2,-0.2322,-0.0263,0.2059,1349.8869,0.156571,-422.997522,-422.988344,-422.9874,-423.032306,33.403,-1843.7657690701,-1854.8933861671,-1865.562294185,-1716.0821202771
gdb_54200,NC(=O)C1(N)CN2CC12,2.70196,1.53492,1.24528,3.3099,71.36,-0.2267,0.0228,0.2495,1047.7445,0.148879,-435.243989,-435.235548,-435.234603,-435.276824,32.906,-1688.94674859,-1699.647032058,-1709.722316562,-1566.057268557
gdb_44545,O=C1CC2C3CN3C2C1,3.23317,1.47049,1.39753,2.1565,73.66,-0.2363,-0.0232,0.2131,986.7189,0.149334,-401.929021,-401.921985,-401.921041,-401.960631,28.439,-1788.85245648,-1800.4356451111,-1810.511557124,-1665.81049176
gdb_118109,CC(CCO)C1CC1O,2.50928,0.87795,0.70923,2.9806,82.25,-0.2505,0.0741,0.3246,1647.6642,0.203799,-425.404002,-425.393182,-425.392238,-425.440426,39.527,-2098.1503875621,-2111.8018458571,-2124.8427378951,-1944.753929985
gdb_33683,N#CC12C3OC1COC23,3.28583,1.47148,1.38441,2.4437,66.34,-0.2508,0.0013,0.2521,941.732,0.102289,-436.643021,-436.636467,-436.635522,-436.674108,25.397,-1473.394269545,-1481.725079029,-1489.428379513,-1376.51001749
gdb_15941,CCC12CCC1OC2,3.45419,1.71675,1.4127,1.8797,74.02,-0.2378,0.0663,0.3041,972.5132,0.177347,-348.976453,-348.968498,-348.967553,-349.008822,30.165,-1870.726065746,-1883.5096790941,-1894.771583117,-1737.5391630231
gdb_133132,c1c(c(ncn1)CO)F,2.54382,1.56501,0.97474,1.5402,66.57,-0.2663,-0.0563,0.21,1102.3153,0.101514,-478.013827,-478.006329,-478.005385,-478.046547,27.264,-1460.571750639,-1468.3095641181,-1476.013492111,-1364.491337613
gdb_64736,CC1(CC#C)COC1=N,2.65949,1.26028,1.09954,2.5173,78.07,-0.2597,0.025,0.2846,1174.5379,0.145637,-401.915283,-401.906015,-401.905071,-401.949425,34.206,-1780.2317378381,-1790.4143263811,-1800.490238394,-1658.7786259061
gdb_64830,CC1(CC(=O)C=C1)C#C,3.05233,1.15203,1.11179,3.1987,81.36,-0.2419,-0.0516,0.1903,1171.3425,0.134323,-384.693547,-384.684911,-384.683967,-384.726992,32.818,-1790.0371934721,-1799.7284424681,-1809.211358476,-1675.140295572
gdb_24632,C1OC11CN2C=CC=C12,4.37854,1.32648,1.10105,2.2179,78.05,-0.2067,0.0337,0.2404,1074.8701,0.125935,-400.72098,-400.71398,-400.713035,-400.752644,27.237,-1658.647476525,-1668.4761499921,-1677.365442486,-1549.010359063
gdb_34177,C#CC12CC3C4C3N1C24,4.50138,1.47314,1.31732,2.1216,78.16,-0.2286,0.0321,0.2606,961.467,0.125117,-363.517928,-363.511298,-363.510354,-363.548627,27.636,-1667.90637182,-1677.9678511261,-1686.857771129,-1557.9197318451
gdb_118233,CC(CCO)CC1CO1,4.986,0.59718,0.55654,1.1376,82.98,-0.2631,0.0781,0.3412,1991.5845,0.203612,-425.40097,-425.390167,-425.389223,-425.4379,38.434,-2096.247780274,-2109.9099062221,-2122.9507982601,-1943.168842251
gdb_119625,OCCC12CC1CCC2,3.85842,0.88157,0.81272,1.3057,85.34,-0.2548,0.0813,0.3361,1503.2559,0.207149,-388.29338,-388.28419,-388.283246,-388.327556,35.332,-2165.4099397271,-2180.0848652011,-2193.125757239,-2010.85886559
gdb_42476,C1CC1OCC(=O)C#N,4.50116,0.84099,0.78264,3.094,71.31,-0.2661,-0.0909,0.1752,1436.6904,0.121735,-437.868856,-437.859768,-437.858823,-437.904111,31.671,-1614.7651446461,-1623.282951812,-1632.172244306,-1507.125388331
gdb_9067,CN(CCC#N)C=O,5.98381,0.86754,0.80197,1.6894,67.89,-0.2619,0.0091,0.271,1352.5598,0.12981,-379.95989,-379.950967,-379.950022,-379.994513,29.978,-1563.466911405,-1572.087630047,-1580.97755005,-1457.820123674
gdb_105906,OCC12N(C)C3C1NC23,2.52174,1.74658,1.2398,2.9299,75.47,-0.224,0.0538,0.2778,1046.709,0.159289,-419.076229,-419.068103,-419.067159,-419.108854,31.597,-1732.2800100941,-1744.0671391501,-1754.736047168,-1602.881379204
gdb_21791,c1cnoc1CC=O,6.31886,1.17893,1.0958,2.116,61.31,-0.2556,-0.0434,0.2122,1029.1237,0.095005,-398.601991,-398.594931,-398.593987,-398.634876,24.251,-1351.4956262231,-1358.6197359,-1365.731295397,-1264.8667537551
gdb_84200,CC1N=C(NC1=N)C=O,3.29728,1.19004,0.92055,0.5421,74.94,-0.2446,-0.0857,0.1589,1230.3335,0.124495,-434.106512,-434.09807,-434.097126,-434.139885,30.697,-1603.021313711,-1611.943864182,-1620.833784185,-1493.840395292
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_28191,c1c2c([nH]c1O)ocn2,5.38147,1.29436,1.0434,2.7179,65.29,-0.1857,0.0173,0.203,1034.637,0.090923,-452.76925,-452.761917,-452.760973,-452.801848,26.835,-1403.999931762,-1410.9527314821,-1418.06366347,-1314.441219773
gdb_82169,CC12OC1C(O)C1NC21,2.8928,1.66137,1.30774,3.7025,70.18,-0.2376,0.0631,0.3007,1007.1248,0.148033,-439.041705,-439.033905,-439.03296,-439.073584,31.044,-1722.8868278731,-1733.989972119,-1744.065256623,-1599.7576394021
gdb_130215,NC1=NNN=C1C1CO1,3.24332,1.42996,1.05895,1.8175,67.79,-0.209,0.0003,0.2092,1076.3539,0.114867,-450.102714,-450.09498,-450.094036,-450.135388,28.843,-1452.033863185,-1460.511509775,-1468.808433773,-1348.791689942
gdb_38384,C1C2N1CC21C2COC12,4.00636,1.31584,1.22419,2.3654,75.54,-0.2305,0.0698,0.3003,1056.696,0.148627,-401.84128,-401.834192,-401.833248,-401.872826,28.275,-1733.794189311,-1745.344747474,-1755.420659487,-1610.712064015
gdb_94129,CC1CNC1(C#N)C#N,1.93766,1.71789,1.19215,4.6317,73.74,-0.2774,-0.0276,0.2498,1085.5091,0.124292,-396.924626,-396.915852,-396.914907,-396.958142,31.706,-1625.5620645,-1634.276909492,-1643.166201986,-1516.7269035401
gdb_70118,CC12CC1N=CN2C=O,2.74633,1.57171,1.14684,3.7809,75.49,-0.2413,-0.0286,0.2127,1068.0007,0.136662,-418.032349,-418.024463,-418.023519,-418.064684,29.923,-1705.0875350881,-1715.2481608161,-1724.7310768241,-1588.87788836
gdb_74074,CC12OC1C(N)=CC2=O,2.77273,1.55993,1.12362,5.5204,73.82,-0.2226,-0.0365,0.186,1073.3152,0.123763,-437.903853,-437.895561,-437.894617,-437.936323,31.627,-1636.7260771191,-1645.7433814491,-1654.633301452,-1527.3387082391
gdb_96523,CN1CCCCOC1=O,2.4583,1.5986,1.05969,4.5045,76.02,-0.2373,0.0406,0.2779,1162.2325,0.172624,-440.331205,-440.3224,-440.321455,-440.365143,32.546,-1904.2080634591,-1916.4576666481,-1927.718943162,-1768.999954247
gdb_56607,OC(C#N)C(O)C1CN1,3.15173,0.93447,0.93241,3.854,68.88,-0.2702,0.0149,0.285,1323.988,0.135092,-455.112155,-455.102788,-455.101844,-455.146819,33.615,-1618.490665579,-1627.721322969,-1637.204238977,-1503.48646364
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_121275,OCCC1CCC2CN12,3.77922,0.91598,0.81528,0.9259,81.67,-0.2278,0.0833,0.311,1465.9565,0.195772,-404.329231,-404.320307,-404.319363,-404.363218,34.067,-2039.3025935421,-2053.2552561571,-2065.70315219,-1891.010294171
gdb_61168,CC(CC#C)C(C)(C)O,2.84337,0.93806,0.8567,1.8503,87.69,-0.2583,0.05,0.3083,1478.6211,0.20108,-388.266764,-388.255351,-388.254407,-388.303025,42.747,-2148.7081601831,-2161.9881331501,-2175.029025188,-1995.4654423111
gdb_124849,CC1(CC1)c2cnn[nH]2,3.62213,1.15941,1.08821,4.8742,77.22,-0.2484,0.002,0.2505,1173.7536,0.149108,-398.121345,-398.113195,-398.112251,-398.155058,30.611,-1748.6623875571,-1759.5459036531,-1769.621815666,-1626.5798840981
gdb_120610,CCCN1CC1(C)C=O,4.01596,0.72692,0.70229,3.1644,85.34,-0.2366,-0.0204,0.2162,1720.3955,0.191083,-404.339356,-404.328721,-404.327776,-404.375673,37.888,-2045.656122167,-2058.535116883,-2070.982385407,-1898.825918766
gdb_8270,CC1CC(CC#C)C1,5.67101,0.97946,0.90111,0.7913,81.26,-0.2557,0.0567,0.3124,1325.9314,0.175833,-311.833902,-311.825093,-311.824148,-311.867421,33.072,-1917.9498830501,-1930.198231221,-1941.460135244,-1785.740639349
gdb_44100,C1CC2=C(C1)CC(=O)C2,4.09761,1.16126,0.93278,2.8721,81.94,-0.2305,-0.0135,0.217,1245.9151,0.160875,-385.945071,-385.937248,-385.936303,-385.977851,30.088,-1947.528147274,-1959.5066665751,-1970.174947084,-1818.8429941171
gdb_41493,C1COCC2=C1COC2,3.35609,1.38068,1.02456,1.1887,77.63,-0.2265,0.021,0.2475,1152.8979,0.161617,-423.035423,-423.027744,-423.0268,-423.067816,29.216,-1867.5489876791,-1879.6172407671,-1890.286148785,-1738.3649648671
gdb_56920,CC1(O)CC1C(O)C#N,3.02456,1.00096,0.88717,4.308,73.22,-0.2689,0.0122,0.2812,1337.8491,0.144771,-439.074518,-439.064566,-439.063622,-439.109502,36.197,-1743.4772806901,-1753.230025568,-1763.305937581,-1622.2965076641
gdb_50657,O=CC1OCCC(=O)O1,3.05433,1.22954,0.92047,3.9563,62.93,-0.2701,-0.0516,0.2185,1195.0978,0.1115,-494.934342,-494.926189,-494.925245,-494.968384,28.664,-1531.4532847521,-1539.66863258,-1547.965556578,-1429.5339004811
gdb_131862,c1conc1NCCO,5.57792,0.76773,0.69043,4.2954,72.13,-0.2147,0.0069,0.2217,1566.2009,0.136649,-455.124222,-455.115589,-455.114645,-455.158713,30.984,-1626.062816682,-1635.754065678,-1645.236981686,-1510.950055686
gdb_57684,CC(C)(CCC#N)C#N,3.0129,0.8151,0.75239,4.6699,80.36,-0.3247,0.0161,0.3408,1543.3386,0.157656,-382.110497,-382.100274,-382.099329,-382.146069,36.408,-1890.4593412691,-1900.9312114611,-1911.59949197,-1763.1660030741
gdb_21643,c1c([nH]nc1N)C#N,7.46458,1.29424,1.10445,3.4105,65.56,-0.2268,-0.0401,0.1867,976.7417,0.086693,-373.736936,-373.730085,-373.729141,-373.767853,25.261,-1263.371399808,-1269.737478613,-1276.256042105,-1181.780797101
gdb_71801,OC12CC3C4OC3C1C24,3.79296,1.69371,1.53037,2.1838,69.27,-0.2404,0.072,0.3125,882.8868,0.138434,-421.792364,-421.786209,-421.785265,-421.822429,26.746,-1715.3698975621,-1726.617368878,-1736.100284886,-1598.09599557
gdb_7801,CC1COCC(=O)O1,3.1868,1.9557,1.28587,3.7071,61.52,-0.2533,0.0085,0.2618,929.081,0.130666,-420.912052,-420.904566,-420.903622,-420.944036,27.464,-1557.6473929391,-1567.169842014,-1576.060389526,-1450.448775451
gdb_61874,CN(CC=O)CC(=O)N,4.26615,0.69994,0.69223,1.811,73.75,-0.2393,-0.0378,0.2015,1637.6013,0.156554,-456.367783,-456.357399,-456.356455,-456.404248,36.285,-1778.556916317,-1788.926502542,-1799.59541056,-1651.311896315
gdb_69844,CC12CC1C1CC2(C)C1,2.16961,2.00404,1.47291,0.2228,88.49,-0.2399,0.0866,0.3266,1041.5329,0.207142,-351.129891,-351.121733,-351.120789,-351.161641,34.347,-2199.494973589,-2214.8181158601,-2227.859007898,-2043.67758629
gdb_97982,CCC#CCCCC#C,5.52784,0.4358,0.42014,0.7243,95.55,-0.2423,0.0446,0.2868,2613.2112,0.179427,-349.906546,-349.895319,-349.894374,-349.945881,38.877,-2059.686595898,-2071.30680756,-2083.161080079,-1921.999826136
gdb_91921,CC1CN2CC2C(C)O1,2.32874,1.61903,1.08686,0.6222,82.37,-0.2167,0.0859,0.3026,1194.2336,0.194833,-404.33276,-404.323963,-404.323019,-404.365885,34.388,-2041.517072803,-2055.5494290611,-2067.997325094,-1892.683860674
gdb_83077,OC1C2NC=NC12C=O,2.80223,1.5527,1.30593,4.888,67.03,-0.2296,-0.0237,0.206,979.72,0.112608,-453.938473,-453.930757,-453.929813,-453.970533,29.254,-1509.846267355,-1518.3358366161,-1526.6327606141,-1406.578993752
gdb_123113,CC(=O)NCCCOC,5.60775,0.48886,0.47736,3.0756,82.09,-0.2421,0.0371,0.2792,2354.7703,0.191681,-441.512334,-441.500777,-441.499833,-441.551871,38.614,-2017.5255212061,-2029.825325115,-2042.273221148,-1872.4598731131
gdb_103239,CCC1(O)C2C3NC3C12,2.75125,1.46553,1.16585,1.9889,78.52,-0.206,0.0647,0.2707,1125.3954,0.169683,-403.047115,-403.038446,-403.037502,-403.080292,34.259,-1862.6148844121,-1874.9504563341,-1886.212360357,-1727.185264523
gdb_760,c1c(cn[nH]1)N,9.31893,3.50517,2.55541,2.6547,47.66,-0.1956,0.0301,0.2257,479.6864,0.087859,-281.480583,-281.475278,-281.474334,-281.509007,19.37,-1058.807858371,-1065.254885837,-1071.181708342,-987.52973857
gdb_39179,C1C2OCC3C4CC23C14,2.27262,1.79553,1.61629,1.1737,83.02,-0.2414,0.0029,0.2443,976.7456,0.160728,-385.863307,-385.855798,-385.854854,-385.894927,30.353,-1896.2205013981,-1908.396058525,-1919.064966543,-1766.807437801
gdb_131494,OC1CC1C1=NON=N1,3.98513,1.19629,1.05433,2.6718,64.48,-0.2624,-0.0771,0.1853,1097.2208,0.10042,-469.92857,-469.921243,-469.920299,-469.960917,27.275,-1355.027874384,-1362.872364393,-1370.576292386,-1258.3180698311
gdb_53520,CC#CCC(O)CC=O,5.3864,0.54788,0.53065,3.4587,82.36,-0.2424,-0.0223,0.2201,2074.2589,0.154647,-423.009331,-422.998097,-422.997153,-423.048177,37.435,-1851.176022851,-1861.013481444,-1871.6823894621,-1726.0413156161
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_52888,CC#CC1(CC1O)C#C,2.03593,1.21247,0.85907,1.5934,85.79,-0.2318,0.0264,0.2581,1387.5655,0.131609,-384.612318,-384.602049,-384.601104,-384.648225,36.524,-1739.0652649111,-1747.7317917101,-1757.214080209,-1625.7132941691
gdb_1118,C(C(=O)N)C(=O)N,5.24232,1.81227,1.43005,3.3056,51.31,-0.2438,0.0098,0.2536,801.7128,0.101907,-377.848074,-377.840535,-377.839591,-377.880298,26.616,-1260.81618316,-1267.638461008,-1274.750648014,-1175.906057843
gdb_71868,OC12CC3CC(=O)C1C23,2.96538,1.58625,1.27089,2.4736,72.23,-0.2313,-0.0097,0.2216,999.7577,0.136819,-421.825832,-421.818666,-421.817722,-421.857175,29.133,-1736.3713687741,-1746.984428491,-1756.467344499,-1619.8994232841
gdb_16477,CC12C3CN(C13)C2=O,3.03369,2.73568,1.7614,4.2578,64.56,-0.2405,0.0024,0.243,761.9008,0.119055,-362.616243,-362.609534,-362.60859,-362.646982,25.534,-1496.77211734,-1505.894215673,-1514.19176718,-1395.681672458
gdb_92808,OC1CC=C2C3OC3C12,2.9574,1.79144,1.42555,2.6317,73.21,-0.2469,-0.008,0.2389,931.7457,0.136874,-421.760755,-421.753809,-421.752865,-421.79182,28.41,-1695.5349655811,-1706.2860772781,-1715.768993286,-1578.888572589
gdb_22793,C1C(=NO)C(=O)NC=N1,2.93359,1.51836,1.04964,1.023,68.98,-0.2546,-0.0605,0.1941,1062.5078,0.102279,-469.99749,-469.989874,-469.98893,-470.029976,28.244,-1398.275794664,-1405.938934572,-1413.642862565,-1301.653213862
gdb_33506,N#CC1(CC2CC2)CN1,2.66989,1.18841,0.92176,2.6847,80.24,-0.2672,0.0173,0.2845,1303.4986,0.159741,-382.044478,-382.035604,-382.03466,-382.078696,32.918,-1849.0318245981,-1860.350204431,-1871.019112449,-1720.888839217
gdb_98798,CCC(=O)C1COC1=N,2.97422,1.13142,0.90288,1.9212,73.84,-0.2564,-0.0255,0.2309,1312.5596,0.146268,-439.106796,-439.097584,-439.09664,-439.141896,32.61,-1763.732016192,-1773.94911773,-1784.025029743,-1642.62403421
gdb_105146,OCC1(CC1C#N)C#N,2.44613,1.21785,0.9713,1.664,71.69,-0.2991,-0.0206,0.2785,1202.4247,0.11197,-416.813511,-416.80456,-416.803616,-416.847652,31.658,-1568.1073404601,-1575.8225636151,-1584.119487613,-1466.401936758
gdb_67770,CC12N=CN3C1C2C3=N,3.49029,1.67848,1.40626,2.1527,74.25,-0.2441,-0.0301,0.214,936.7109,0.125309,-396.887614,-396.880611,-396.879667,-396.918679,28.044,-1602.336701392,-1612.162864823,-1621.052784826,-1491.963515873
gdb_133259,Cn1c(=O)nc(nn1)F,3.43492,1.46351,1.03288,3.0128,59.99,-0.2789,-0.1058,0.1731,1028.0333,0.077074,-510.094118,-510.086871,-510.085926,-510.126298,25.812,-1213.74673307,-1219.863690802,-1226.380999276,-1130.082213118
gdb_52391,N=COCCC1COC1,6.95237,0.53997,0.52227,3.0301,78.53,-0.2512,0.0187,0.2699,2061.7401,0.170093,-440.253368,-440.243479,-440.242535,-440.290906,33.239,-1855.3646454261,-1866.934028859,-1878.195932882,-1722.4155686141
gdb_67127,CC12C3CCN=C1OC23,2.47175,1.8635,1.65224,3.785,75.54,-0.2269,-0.0255,0.2014,933.5712,0.148256,-401.87059,-401.863212,-401.862267,-401.901974,29.584,-1752.186478101,-1763.555058654,-1773.630343158,-1629.0026963471
gdb_24075,c1cnc([nH]1)NCC#N,7.26218,0.78119,0.71002,4.4201,73.04,-0.2092,0.0171,0.2263,1479.8189,0.114892,-413.028455,-413.020317,-413.019373,-413.062252,29.149,-1542.111525117,-1550.33628558,-1558.633209578,-1439.830068153
gdb_123977,c1c2c(on1)OC=NC2,3.89423,1.66334,1.17387,2.3958,63.65,-0.2406,-0.027,0.2136,941.8162,0.092238,-452.740286,-452.734111,-452.733167,-452.771112,23.587,-1385.8247610861,-1393.504216228,-1400.615148216,-1295.154103149
gdb_131504,OC1CC2=C(C1)C=NO2,4.60826,1.19316,0.97871,3.3632,70.66,-0.2412,-0.0084,0.2328,1141.9867,0.126394,-437.8795,-437.872311,-437.871367,-437.911395,27.717,-1621.4443504421,-1631.1537971991,-1640.043717202,-1511.6961638871
gdb_72517,CC12CCC(OC1)C2=O,2.22048,1.8166,1.62478,2.5094,73.94,-0.227,-0.0213,0.2058,970.9612,0.160431,-423.052103,-423.044138,-423.043194,-423.084329,30.877,-1878.0158377991,-1889.904623313,-1900.5735313311,-1748.7270209841
gdb_60967,CC1CC(C1)N(C)C=O,3.77585,0.85135,0.78938,3.9729,84.24,-0.2344,0.0288,0.2633,1544.5485,0.193683,-404.364327,-404.354363,-404.353419,-404.399943,36.113,-2061.325649406,-2074.625702661,-2087.073598694,-1914.0555621961
gdb_29404,Cc1coc(n1)NC=N,5.6718,0.96723,0.83057,1.5385,77.72,-0.207,-0.001,0.206,1352.1289,0.125347,-434.106221,-434.097734,-434.09679,-434.140187,30.399,-1602.838708592,-1611.733021158,-1620.622941161,-1494.02990301
gdb_91405,CC1OC2CC(O1)C=C2,3.01343,1.6531,1.47719,1.5321,74.73,-0.2529,-0.0075,0.2453,976.6001,0.161534,-423.032099,-423.024916,-423.023972,-423.06325,29.653,-1865.4631477631,-1877.8426453151,-1888.511553333,-1735.499758773
gdb_7773,CC1CC=CC(O)C1,3.26123,1.62509,1.16239,1.7302,76.39,-0.2417,0.0165,0.2582,1064.4867,0.178135,-349.02598,-349.017908,-349.016964,-349.057997,31.543,-1901.8047039891,-1914.514898784,-1925.777430316,-1768.3969180981
gdb_69628,OC12CC1C1(CC21)C#N,3.39233,1.22317,1.16477,5.4151,74.31,-0.2354,0.0155,0.2509,1091.5094,0.123796,-400.686616,-400.678899,-400.677955,-400.718558,30.486,-1637.0837572491,-1646.462506763,-1655.352426766,-1527.621087289
gdb_96901,CN=C1OC2(C)CNC12,3.07553,1.27703,1.05856,3.3007,79.18,-0.2305,0.0232,0.2538,1211.1273,0.158581,-419.173865,-419.164888,-419.163944,-419.207745,33.045,-1793.547478818,-1804.800597715,-1815.469505733,-1664.936371723
gdb_23954,C#Cc1c(ocn1)C#C,2.05332,1.89763,0.9862,1.4796,80.68,-0.2312,-0.0527,0.1785,1092.7934,0.076465,-398.314247,-398.306656,-398.305712,-398.346466,28.226,-1404.1040982561,-1410.007702928,-1416.5256389111,-1321.5571718331
gdb_53256,CC#CC1OC1(C)C#C,4.39044,0.76969,0.73998,2.2385,87.33,-0.2447,0.0101,0.2548,1587.9227,0.131215,-384.614506,-384.604225,-384.603281,-384.650916,35.958,-1740.4382546031,-1749.097251294,-1758.580167302,-1627.401920888
gdb_76674,CC1C(C)C1CC1CC1,2.98465,0.84618,0.78608,0.1499,93.59,-0.2541,0.0819,0.336,1639.3888,0.228248,-352.335397,-352.324944,-352.324,-352.371569,38.971,-2328.109218229,-2343.7693328331,-2357.996216881,-2161.6957139561
gdb_113276,CCC1CC1(C=O)C#C,2.36739,1.17073,0.90319,2.0875,84.72,-0.2502,-0.0313,0.2189,1353.3871,0.155987,-385.862571,-385.852676,-385.851732,-385.897361,36.168,-1895.7586547741,-1906.4369754271,-1917.105883445,-1768.3347947071
gdb_61953,OC(CCC#N)CC#C,6.51072,0.58777,0.55862,3.4857,79.35,-0.2711,0.0324,0.3035,1885.221,0.144814,-401.93058,-401.920327,-401.919382,-401.966658,36.19,-1789.8307430111,-1799.3952351891,-1809.470519693,-1669.592488503
gdb_36189,N#CCC12CC3CN1C23,3.9009,1.15513,1.14117,4.7475,75.5,-0.253,0.0331,0.2861,1119.6656,0.137417,-380.817883,-380.810498,-380.809554,-380.850306,28.414,-1707.184042657,-1717.6596779031,-1727.142593911,-1591.285640393
gdb_48287,O=CC(CCC#C)C#C,2.54238,0.87162,0.67734,2.0598,81.82,-0.2583,-0.0387,0.2197,1597.1593,0.131266,-384.628763,-384.618523,-384.617579,-384.665196,35.837,-1749.384650416,-1758.069374976,-1767.552290984,-1636.362749408
gdb_29969,CN1C=CC(OC=N)=C1,6.1671,0.82748,0.75019,4.8067,80.22,-0.2081,0.0219,0.23,1491.6488,0.13623,-418.030523,-418.021709,-418.020765,-418.065162,31.298,-1703.9417036541,-1713.52000103,-1723.002917038,-1589.177837662
gdb_55380,CC1=NCCN1C(=O)C,2.52395,1.54842,0.98297,3.2818,79.44,-0.2324,-0.0053,0.2271,1200.0583,0.159259,-419.268017,-419.258765,-419.257821,-419.302734,33.13,-1852.628706186,-1863.709260108,-1874.378168126,-1724.542824124
gdb_122819,CCCCCC(=O)NC,6.43033,0.4769,0.45885,3.3009,88.83,-0.2409,0.0384,0.2793,2480.3195,0.215653,-405.597836,-405.586061,-405.585117,-405.636959,40.316,-2207.512028573,-2221.4527685171,-2235.08665656,-2049.0716536541
gdb_9852,COC(C)C1(C)CN1,3.16003,1.39076,1.31542,2.1476,75.04,-0.2408,0.0718,0.3126,1089.9849,0.1868,-366.230773,-366.221145,-366.2202,-366.265007,35.027,-1881.3673633681,-1893.989079394,-1905.843979422,-1742.357177125
gdb_26999,C#CCc1c(cco1)N,3.223,1.27137,0.95366,1.1932,77.05,-0.1894,0.0245,0.2139,1188.83,0.124035,-400.736279,-400.727751,-400.726807,-400.769731,32.102,-1668.2477367161,-1677.1175764311,-1686.007496434,-1559.732605346
gdb_55482,CC(=O)CC#CC(=O)C,4.67029,0.62622,0.55785,4.0341,80.73,-0.2541,-0.0469,0.2072,1932.6212,0.130641,-421.839193,-421.828318,-421.827374,-421.879208,35.541,-1744.7555165231,-1753.0411453591,-1762.524061367,-1633.725329081
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_108077,CC12C3CC1CC23CO,2.50405,1.41801,1.18657,1.6317,82.71,-0.2351,0.0726,0.3077,1158.957,0.182581,-387.041274,-387.032449,-387.031505,-387.074724,33.907,-2007.5537756871,-2020.6806364581,-2032.535536486,-1865.9180917881
gdb_94165,CC1CCC1(C)C(C)=O,2.31506,1.27889,1.1636,2.4998,85.66,-0.2355,-0.0075,0.228,1254.1069,0.203389,-388.312771,-388.302389,-388.301445,-388.348158,38.606,-2177.5779667461,-2191.5049014921,-2204.54579353,-2023.7868060081
gdb_60885,OC(C=O)C1(CC1)C=O,2.15987,1.49225,1.08029,2.3037,69.69,-0.2606,-0.0404,0.2202,1137.9897,0.13334,-458.9692,-458.96024,-458.959295,-459.003189,32.646,-1689.6602263231,-1699.146907385,-1708.629195884,-1574.5926459751
gdb_98734,CCC(=O)C1CN1C=O,3.77071,0.94144,0.82241,5.2369,75.45,-0.2504,-0.0386,0.2117,1420.0979,0.145164,-439.09943,-439.089877,-439.088933,-439.134948,33.285,-1759.1097848981,-1769.112905867,-1779.18881788,-1638.264101678
gdb_33943,C#CC12NC1CN1CC21,3.39653,1.42422,1.24296,1.8619,78.97,-0.228,0.0242,0.2522,1036.7908,0.137193,-380.783988,-380.776669,-380.775725,-380.815436,29.727,-1685.9146251021,-1696.4316759421,-1705.91459195,-1569.404401563
gdb_59689,CC(O)C1COC1C#N,2.17988,1.42006,0.98798,5.5454,71.79,-0.2793,0.0028,0.2821,1216.6392,0.146201,-439.069355,-439.059947,-439.059003,-439.104124,33.582,-1740.237451723,-1750.3315614971,-1760.40747351,-1618.921764262
gdb_91008,CC1OC2C3CC2C3O1,4.27248,1.41334,1.25266,1.2049,75.04,-0.2462,0.1016,0.3478,1046.31,0.161046,-422.98712,-422.9801,-422.979156,-423.018246,28.935,-1837.2384204521,-1849.720201971,-1860.389109989,-1707.2593437371
gdb_7733,CC1=CC(=O)CCN1,3.46016,1.78082,1.22184,5.4693,74.04,-0.2126,-0.0229,0.1897,979.3372,0.143662,-363.912539,-363.904907,-363.903963,-363.944357,28.79,-1682.35790409,-1692.677917104,-1702.161460621,-1568.5735796471
gdb_16012,C1NC11CCCC=C1,3.97355,1.7598,1.40684,1.3334,78.67,-0.2222,0.0174,0.2396,934.9073,0.168518,-327.923637,-327.916638,-327.915694,-327.954591,28.224,-1825.655231821,-1838.150191029,-1848.819726556,-1698.213801502
gdb_58282,CC([NH3+])C(C)CC([O-])=O,2.51566,1.05561,0.79285,6.8673,79.15,-0.2363,0.0371,0.2734,1474.775,0.193959,-441.530626,-441.520467,-441.519523,-441.565942,37.813,-2029.0039158341,-2042.1809773251,-2054.6288733581,-1881.2895522521
gdb_45218,O=C1CN2CC3NC1C23,3.14789,1.79902,1.41497,3.1024,70.64,-0.2106,-0.0254,0.1852,920.729,0.138589,-417.96706,-417.96041,-417.959465,-417.998273,26.921,-1664.118099987,-1675.054326839,-1684.536615338,-1547.204388161
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_130553,C#CC(=O)n1cccn1,3.72252,1.33898,0.98476,1.7248,74.89,-0.2667,-0.0726,0.1942,1103.445,0.089661,-415.608532,-415.601096,-415.600152,-415.640919,27.133,-1439.8237930631,-1446.712586865,-1453.823518853,-1350.388700347
gdb_93158,CN1CC=CCOC1=O,2.43214,1.76078,1.15052,3.9685,73.82,-0.2416,0.0018,0.2433,1077.4178,0.148543,-439.117564,-439.109027,-439.108083,-439.151202,31.127,-1770.4890331041,-1781.1297032171,-1791.20561523,-1648.463632964
gdb_31802,CCc1ccc(cc1)N,4.41884,0.94169,0.83393,1.4832,92.56,-0.1935,0.0089,0.2024,1440.9336,0.172924,-366.090331,-366.081542,-366.080598,-366.12409,33.928,-2026.4091661191,-2038.6700644701,-2049.931968493,-1891.6007801401
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_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_74522,CC1=NC2(COC2)CO1,4.09861,1.11142,1.01461,2.3795,73.56,-0.2478,0.0184,0.2662,1213.1564,0.147877,-439.08736,-439.079024,-439.07808,-439.121133,30.204,-1751.535751268,-1762.30255069,-1772.378462703,-1629.595064843
gdb_63397,CC1(CC(C1)N2CC2)C,3.90113,0.86414,0.85915,0.9825,91.01,-0.2285,0.0822,0.3107,1524.481,0.216427,-368.38014,-368.37048,-368.369536,-368.414575,37.442,-2207.581682072,-2222.8502310601,-2236.484119103,-2046.4555686331
gdb_73029,CC12OCC1C2C1CO1,2.72759,1.37402,1.21751,2.3644,74.91,-0.237,0.0747,0.3117,1114.1637,0.158347,-422.957877,-422.949462,-422.948517,-422.991242,31.704,-1818.8881747651,-1830.4945812291,-1841.162861738,-1690.314090701
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_77966,CC1C2C(C)C1N2C=O,3.10709,1.18894,1.00023,4.1738,82.1,-0.2335,0.0148,0.2483,1254.8073,0.169994,-403.093592,-403.084488,-403.083543,-403.127756,33.555,-1891.7796202051,-1903.8422257121,-1915.103502226,-1756.9693516991
gdb_114484,COC1CC2N=COC12,3.26144,1.35428,1.18838,2.1665,71.63,-0.2431,0.0207,0.2638,1094.291,0.148602,-439.070262,-439.062335,-439.061391,-439.103818,29.261,-1740.8066023861,-1751.830052989,-1761.905965002,-1618.729746508
gdb_53215,CC#CC1OC(=N)C1N,3.18582,0.93699,0.84237,2.2875,79.75,-0.2433,0.0169,0.2602,1428.8694,0.135005,-417.972417,-417.962727,-417.961783,-418.008696,33.633,-1667.4796657001,-1676.508265192,-1685.9911812001,-1553.744914468
gdb_65574,CC1(CC2CC2C1)C#C,3.24865,1.21095,1.16719,0.6495,87.41,-0.255,0.06,0.315,1176.4894,0.18259,-349.92377,-349.915033,-349.914089,-349.956548,34.978,-2070.494810914,-2083.6775199861,-2095.532420014,-1928.6934646391
gdb_81115,NC1C2NC1(C=C2)C#N,2.57719,1.72898,1.27107,3.6101,75.23,-0.2385,-0.0155,0.223,991.9777,0.126625,-396.887183,-396.879826,-396.878881,-396.918714,29.532,-1602.066245013,-1611.670270258,-1620.559562752,-1491.985478688
gdb_85884,CN1CC(C)(N)C1C#N,1.82877,1.66723,1.07928,5.0547,80.78,-0.2372,0.0168,0.254,1209.1888,0.169963,-399.314731,-399.304972,-399.304028,-399.348936,36.313,-1869.671223117,-1881.3221827201,-1892.584086743,-1734.526492314
gdb_53815,NC(=O)C(=N)N1CCC1,3.32815,1.20222,0.89815,1.9398,76.48,-0.2194,-0.0157,0.2037,1269.7382,0.148538,-435.292717,-435.283521,-435.282577,-435.327882,32.819,-1719.524007142,-1729.750521315,-1739.826433328,-1598.096623079
gdb_28398,NC1=NC=C(N)C(=N)O1,3.27745,1.44871,1.00644,1.8645,76.9,-0.1834,-0.0215,0.1619,1108.2071,0.114875,-450.17248,-450.164556,-450.163612,-450.20454,30.921,-1495.812656079,-1504.171075959,-1512.467999957,-1392.18519231
gdb_49456,O=CN1C2C=CC1C=C2,3.18733,1.54419,1.48404,4.0849,72.8,-0.2244,-0.0289,0.1956,940.246,0.125828,-400.7379,-400.731135,-400.73019,-400.769182,27.222,-1669.264928805,-1679.241066887,-1688.130359381,-1559.388102905
gdb_12288,COC1CC(O)C1C,2.72943,1.73075,1.47805,2.4259,71.55,-0.2464,0.0733,0.3197,988.2571,0.175979,-386.119416,-386.110545,-386.109601,-386.152519,32.942,-1823.7607821501,-1835.9689697451,-1847.231501277,-1690.7784473611
gdb_98932,CNC(=O)OC(=N)C#N,4.51012,0.83982,0.77488,4.0917,67.37,-0.2787,-0.0665,0.2122,1440.6761,0.099321,-470.045899,-470.036334,-470.03539,-470.082429,31.502,-1428.6528778451,-1435.093002712,-1442.796930705,-1334.567943439
gdb_85657,OC1CC(C#N)C(=O)C1,2.78142,1.20738,0.8979,5.9687,69.69,-0.2645,-0.0438,0.2208,1236.5672,0.123856,-437.925014,-437.916554,-437.91561,-437.958686,31.003,-1650.004795068,-1658.916677886,-1667.806597889,-1541.371692006
gdb_3026,C#CC#CC1CO1,16.63095,1.03593,1.02913,1.6841,69.92,-0.2483,-0.0324,0.2159,1065.9116,0.076513,-306.032266,-306.025433,-306.024488,-306.063177,24.009,-1183.458756167,-1188.9488324081,-1194.874399895,-1111.967910815
gdb_39138,C1CC2(C1)OCC1OC21,3.38223,1.42731,1.27514,2.0644,74.91,-0.2469,0.0864,0.3333,1053.7106,0.16017,-423.00055,-422.993084,-422.99214,-423.032529,29.578,-1845.665866322,-1857.867778827,-1868.5366868451,-1716.222054784
gdb_34976,N#CC1C2CC3CC2N13,4.11286,1.40586,1.35134,4.4039,75.63,-0.2526,0.0096,0.2622,975.6123,0.139523,-380.830113,-380.823636,-380.822692,-380.860934,26.455,-1714.858477727,-1725.9038911451,-1735.386807153,-1597.954806045
gdb_52654,CC#CC(C)C(C)C#N,3.35305,0.8193,0.68296,4.3979,88.98,-0.259,0.0284,0.2874,1658.6185,0.16818,-366.017552,-366.006489,-366.005545,-366.05488,38.219,-1980.7396886081,-1991.5736314931,-2002.835535516,-1848.1708822501
gdb_14723,COCCC#CC=O,13.18867,0.55996,0.54262,4.1806,74.2,-0.2654,-0.0601,0.2053,1938.5859,0.127375,-383.706237,-383.696639,-383.695695,-383.742582,30.826,-1565.172480867,-1573.3702584431,-1582.260805955,-1460.9664538
gdb_18931,OC1C2CC3C2CC13,3.50939,2.43887,1.959,1.2971,70.51,-0.2556,0.0783,0.3339,754.9497,0.156847,-347.766197,-347.760127,-347.759183,-347.795889,25.83,-1739.131153356,-1751.320515681,-1761.397055203,-1617.635370812
gdb_105851,CNC12C(O)C1OC2=O,2.14294,1.62342,1.22216,2.8924,65.11,-0.2381,-0.0077,0.2304,1068.3266,0.123179,-474.994217,-474.98567,-474.984726,-475.027567,31.397,-1556.754447632,-1565.611109658,-1574.5010296611,-1447.663263
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_820,CC(=NO)C1CN1,4.99843,1.86787,1.51199,1.6908,60.85,-0.2316,0.0017,0.2333,816.0754,0.124288,-341.769746,-341.76207,-341.761126,-341.802021,27.007,-1347.997891057,-1356.511933169,-1364.810112185,-1250.004830599
gdb_16314,CCC12CN1CC2=O,3.10062,1.96406,1.39266,2.0267,69.18,-0.243,-0.0202,0.2228,924.578,0.141654,-363.842425,-363.834668,-363.833724,-363.874749,28.751,-1638.360738064,-1648.6023124531,-1658.08585597,-1524.8939331751
gdb_83423,CC1C2COC12C1CO1,2.84465,1.3379,1.14958,0.4921,75.71,-0.2347,0.0587,0.2935,1145.0077,0.158442,-422.95774,-422.949311,-422.948367,-422.991057,31.696,-1818.8022060321,-1830.3998273701,-1841.0687353881,-1690.198001536
gdb_109672,CCC1(O)C(C)C1OC,2.00289,1.2409,1.05098,1.2558,82.79,-0.2317,0.0775,0.3092,1346.0549,0.202271,-425.40336,-425.392211,-425.391267,-425.439419,40.435,-2097.7475267841,-2111.192534618,-2124.2334266561,-1944.122028422
gdb_32866,C[NH2+]CC1=CC([O-])=CO1,3.29728,0.53646,0.47344,5.9278,91.72,-0.1902,-0.1097,0.0805,2292.1387,0.142627,-439.040219,-439.029248,-439.028304,-439.081472,36.232,-1721.954349499,-1731.0676627061,-1741.143574719,-1604.7074303941
gdb_8254,C1C(=O)CN1CC#N,6.95812,1.07411,0.96306,3.1372,63.21,-0.259,-0.041,0.2181,1117.6154,0.106062,-378.714292,-378.706751,-378.705807,-378.746865,26.574,-1409.694575937,-1417.4054065291,-1425.109962031,-1316.132356528
gdb_34961,N#CC1C2CC3CC1C23,3.05955,1.54147,1.46915,4.1625,78.25,-0.2796,0.0264,0.3059,968.7159,0.150563,-364.789878,-364.78301,-364.782066,-364.821123,27.809,-1838.214824456,-1849.904062108,-1859.979974121,-1715.199842623
gdb_74249,CC1=CC(C#N)C2NC12,3.19327,1.27731,1.04955,5.4939,78.63,-0.249,-0.003,0.246,1160.3949,0.137116,-380.869552,-380.861552,-380.860608,-380.902165,30.279,-1739.606805178,-1749.6965223891,-1759.179438397,-1623.8276296241
gdb_63335,CC1(C)NC(=O)OC1=N,2.55764,1.50575,1.19251,3.5107,70.08,-0.2728,0.0,0.2727,1080.1628,0.135466,-455.221676,-455.212823,-455.211879,-455.255932,32.659,-1687.216078768,-1696.7692757841,-1706.252191792,-1571.955853157
gdb_78746,CC12OCC3C1C2C3O,3.03168,1.57131,1.24104,1.3554,74.69,-0.227,0.0761,0.3031,1047.8268,0.159579,-422.994847,-422.987037,-422.986093,-423.026636,31.332,-1842.0871824951,-1854.073231904,-1864.742139922,-1712.524144247
gdb_93661,CC1(CCN(C1=O)C)C,2.42534,1.4784,1.1691,3.3992,83.2,-0.2332,0.0379,0.2711,1185.16,0.19415,-404.412292,-404.402465,-404.401521,-404.446454,36.549,-2091.424118591,-2104.8101405791,-2117.258036612,-1943.2416332951
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_61335,OC(CC#CC=O)C#N,6.702,0.55675,0.52573,0.8137,74.62,-0.2767,-0.073,0.2037,1923.4034,0.097832,-436.662642,-436.652821,-436.651877,-436.699546,32.251,-1485.7066236341,-1491.9873612151,-1499.691289208,-1392.472591432
gdb_131371,c1[nH]c2c(n1)c(n[nH]2)O,3.51838,1.68083,1.13781,5.1835,64.84,-0.212,0.0148,0.2268,961.1688,0.092842,-448.941495,-448.934547,-448.933603,-448.972611,26.538,-1351.210109628,-1358.403872804,-1365.514804792,-1260.361239135
gdb_93893,CC1CCC(O)C2CN12,2.64137,1.47535,1.17291,2.0667,81.59,-0.2186,0.0685,0.2871,1148.5667,0.195713,-404.331924,-404.32333,-404.322385,-404.364688,34.444,-2040.9924752791,-2055.1522158641,-2067.599484388,-1891.9327324011
gdb_78144,CC1C2C1C(=O)CC2=O,2.10604,1.72323,1.23365,2.6072,73.13,-0.2417,-0.0319,0.2097,1056.2864,0.135382,-421.866415,-421.858333,-421.857388,-421.899289,30.599,-1761.8375665211,-1771.8758279941,-1781.3581164931,-1646.3263373101
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_17225,N#CC12CC3CN1C23,5.43501,1.73748,1.57186,5.2791,66.57,-0.2657,0.0108,0.2765,803.8013,0.109159,-341.526772,-341.520781,-341.519837,-341.55677,23.47,-1428.69994102,-1437.384038071,-1445.088593573,-1333.777909608
gdb_55776,[O-]C(=O)CC12CC1[NH2+]C2,4.12802,1.05223,0.95121,5.4307,72.14,-0.2537,0.0191,0.2727,1245.2724,0.148852,-439.109753,-439.101523,-439.100578,-439.142883,31.284,-1765.5875603051,-1776.420875681,-1786.496160185,-1643.243385593
gdb_43612,O=C1CC(O1)(C#C)C#N,2.41733,1.45472,1.05389,4.138,66.29,-0.301,-0.0445,0.2565,1084.2389,0.075248,-435.471925,-435.463949,-435.463004,-435.504825,28.807,-1366.3726095951,-1372.0339957931,-1378.551304267,-1283.996993129
gdb_45727,O=C1CC=CC(O1)C#C,2.63643,1.43519,1.11414,4.162,72.84,-0.2624,-0.0126,0.2498,1091.93,0.111628,-420.625211,-420.617119,-420.616174,-420.659042,29.766,-1610.822505599,-1619.077386494,-1627.373682983,-1509.2827642731
gdb_7934,CC1OC(=O)CC1=O,3.50313,1.85037,1.29411,1.8916,57.9,-0.261,-0.0505,0.2105,896.9944,0.105967,-419.744533,-419.737133,-419.736189,-419.776919,26.502,-1452.8703326821,-1460.669642043,-1468.3741975451,-1359.2949355841
gdb_68436,OC12CN(C1)CC2C#C,2.70214,1.60679,1.25285,1.181,77.05,-0.228,0.0473,0.2753,1034.4899,0.148226,-401.874458,-401.866609,-401.865664,-401.906402,31.696,-1754.613682913,-1765.686706727,-1775.761991231,-1631.781306199
gdb_87642,CC1CC11NC(=O)C1O,2.77634,1.23128,1.0807,2.6871,73.7,-0.2418,0.0218,0.2636,1190.2128,0.14572,-439.083744,-439.074371,-439.073427,-439.118007,34.148,-1749.2666787241,-1759.382751313,-1769.458663326,-1627.633471709
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_109855,OCC1C(O)C1OC=O,2.59442,1.05984,0.92722,3.1352,65.46,-0.2651,-0.0152,0.25,1290.6849,0.133815,-496.082744,-496.073279,-496.072335,-496.118032,33.214,-1624.2342554561,-1633.4034169641,-1642.8863329721,-1509.725785627
gdb_64875,C1C(CN1C=O)(C#N)N,3.67639,0.95453,0.89656,3.433,72.59,-0.2583,0.0042,0.2626,1299.4354,0.124421,-434.075021,-434.066039,-434.065095,-434.110112,31.424,-1583.260427792,-1591.844123403,-1600.734043406,-1475.157569835
gdb_68642,CC12CC(OC1=N)C=C2,2.44235,2.03091,1.53127,2.7858,76.49,-0.2504,-0.0133,0.2371,934.9985,0.149572,-401.967832,-401.960582,-401.959638,-401.999039,29.722,-1813.2067082791,-1824.655609984,-1834.731521997,-1689.911857432
gdb_89985,CC1CC2(COC2)C1C,2.64936,1.25809,1.11719,2.068,84.68,-0.2404,0.063,0.3033,1239.0502,0.205279,-388.263546,-388.254145,-388.253201,-388.297927,35.669,-2146.6888362211,-2161.2313572961,-2174.272249334,-1992.2664014291
gdb_60231,CC(C)CC1NCC1=O,3.10249,0.83843,0.78247,2.5617,83.92,-0.2414,-0.0228,0.2186,1589.8549,0.192523,-404.350662,-404.34057,-404.339626,-404.386568,36.847,-2052.750738921,-2065.9704710241,-2078.418367057,-1905.6626293211
gdb_15460,C1C=C(C(=O)N1)C#N,3.80646,1.85676,1.25779,7.1461,63.69,-0.2697,-0.0728,0.197,877.3307,0.085396,-377.58247,-377.575682,-377.574738,-377.613715,24.311,-1327.317704453,-1333.723943834,-1340.242507326,-1246.293114864
gdb_130281,c1(c(=O)nc(on1)O)N,3.37907,1.48585,1.03222,3.4536,60.3,-0.2545,-0.0546,0.2,1033.3806,0.077675,-505.960399,-505.9528,-505.951855,-505.992696,27.981,-1238.667625496,-1244.56370006,-1251.081008534,-1155.041383593
gdb_17196,OC1C2CC1C21CC1,4.74312,1.61909,1.43735,1.4502,72.51,-0.2512,0.0735,0.3248,912.6845,0.154294,-347.726498,-347.719484,-347.71854,-347.757213,28.508,-1714.219673565,-1725.8166673941,-1735.893206916,-1593.365832728
gdb_8627,CC(CN)(C#N)C#N,2.48589,1.76624,1.40795,4.5551,65.56,-0.2721,-0.0077,0.2644,944.5071,0.118279,-358.858987,-358.850089,-358.849145,-358.89214,31.253,-1488.221052197,-1495.9689058201,-1504.266457327,-1388.285223875
gdb_14076,CC1OC11CCC1=O,3.61675,1.65457,1.35175,3.4889,66.71,-0.2414,-0.037,0.2044,945.5635,0.12852,-383.731504,-383.723694,-383.72275,-383.763803,28.558,-1581.02775077,-1590.347514438,-1599.23806195,-1474.282822289
gdb_70784,OC12CC3(C#N)C1CC23,3.88508,1.33921,1.14094,4.2149,74.65,-0.2773,0.0206,0.2979,1046.7338,0.124563,-400.690007,-400.682586,-400.681641,-400.72164,29.202,-1639.211640268,-1648.776132446,-1657.66542494,-1529.5550700271
gdb_130812,c1c(n[nH]n1)C#CC=O,8.38854,0.66536,0.61647,3.7914,79.44,-0.2682,-0.0821,0.1861,1639.8277,0.078878,-431.645433,-431.637805,-431.63686,-431.679036,25.756,-1314.3753313281,-1320.2544631491,-1326.771771623,-1232.0806635231
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_84819,CC1C=CCC1CC=O,3.00966,1.02461,0.84351,2.7167,84.18,-0.2448,-0.0191,0.2257,1400.7419,0.181865,-387.115061,-387.105797,-387.104853,-387.149904,34.189,-2053.8557822701,-2066.7071665901,-2078.562066618,-1913.0942184081
gdb_127555,Cn1ncc(n1)C2CC2,5.38643,0.95981,0.87563,0.3526,80.63,-0.2331,0.0046,0.2377,1356.5165,0.149359,-398.127121,-398.118695,-398.117751,-398.161847,30.138,-1752.286879541,-1762.997203153,-1773.073115166,-1630.840042699
gdb_29900,Cn1cc(nc1)C(=O)N,4.40821,1.06145,0.86011,4.5893,74.02,-0.2326,-0.0009,0.2317,1294.1168,0.125816,-434.147485,-434.138712,-434.137768,-434.181725,30.96,-1628.732239968,-1637.44708496,-1646.337004963,-1520.095371852
gdb_60381,CC(C)OCC1(C)CN1,3.21436,0.85298,0.75544,2.5462,86.65,-0.2333,0.0765,0.3098,1646.3452,0.215092,-405.528974,-405.518059,-405.517115,-405.565621,39.899,-2164.3005038151,-2178.780901499,-2192.414789542,-2004.306416612
gdb_44436,N=C1OC2C3CC1CC23,3.02568,1.79979,1.60014,3.2702,75.53,-0.2383,0.0347,0.273,906.7651,0.152135,-401.973084,-401.966715,-401.965771,-402.003604,26.906,-1816.502385547,-1828.504122681,-1838.580034694,-1692.776436017
gdb_127428,Cc1c(c(n(n1)C)N)O,2.37347,1.59692,0.9703,1.7194,77.13,-0.1935,0.0398,0.2333,1205.6767,0.147013,-435.284476,-435.274367,-435.273423,-435.31951,35.411,-1714.352705473,-1724.006303929,-1734.082215942,-1592.843117731
gdb_110063,COC1C(O)COC1C,2.31383,1.40963,1.17535,2.8506,74.35,-0.2451,0.0622,0.3073,1174.7279,0.181707,-461.354181,-461.344468,-461.343523,-461.389265,35.399,-1930.5540288241,-1943.1224065851,-1954.9766791041,-1789.4316472871
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_37669,C1C2C3C2C2C4C3N4C12,3.02163,2.38166,2.04948,1.8032,75.35,-0.218,0.082,0.3,778.6865,0.152859,-364.774585,-364.769278,-364.768333,-364.803812,24.373,-1828.6183293191,-1841.2871085201,-1851.362393024,-1704.3370343241
gdb_23574,ON=C1C2OC1C1NC21,3.18237,1.50704,1.33065,2.2615,67.83,-0.2398,0.0149,0.2548,969.1343,0.113242,-453.810398,-453.803503,-453.802558,-453.841657,27.538,-1429.4780521801,-1438.48280633,-1446.779102819,-1325.708143868
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_116017,OCC1OCC=C1CO,2.595,1.13874,0.8356,2.6069,74.16,-0.2308,0.0178,0.2486,1360.4801,0.15842,-460.151762,-460.142331,-460.141387,-460.186655,33.807,-1803.8769044671,-1814.845134278,-1825.514042296,-1676.005630483
gdb_100151,CCC(C)(C)CCC=O,3.53315,0.66639,0.6572,2.924,90.61,-0.2471,-0.0177,0.2295,1853.5301,0.225235,-389.51407,-389.502409,-389.501465,-389.551847,41.904,-2303.5522810231,-2318.4537372461,-2332.680621294,-2137.8899050231
gdb_26302,CC(O)C1=CNC(=O)O1,3.45904,1.06388,0.97286,3.7765,67.52,-0.2204,0.0168,0.2372,1238.4477,0.123794,-475.077494,-475.068804,-475.067859,-475.111276,31.778,-1609.0115146251,-1617.778442864,-1626.667735358,-1500.191413881
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_130505,c1c2cnoc2ncn1,4.23863,1.72394,1.2255,2.8827,67.1,-0.2772,-0.0771,0.2001,895.5089,0.081819,-431.701585,-431.696028,-431.695083,-431.731552,21.674,-1349.611216696,-1356.7899196561,-1363.30722813,-1265.034926167
gdb_87582,CN1CC11C2CC2C1O,2.49139,1.56647,1.33637,2.6369,78.96,-0.2404,0.0836,0.324,1067.1222,0.170736,-403.083508,-403.075011,-403.074066,-403.116283,33.21,-1885.451819449,-1897.8953229191,-1909.156599433,-1749.769940942
gdb_122882,CCOCCC(C)(C)C,3.72564,0.58847,0.58074,0.8865,94.24,-0.2474,0.0736,0.3209,2144.9581,0.248595,-390.700787,-390.688633,-390.687689,-390.738761,43.971,-2420.376259062,-2436.745458836,-2452.158334894,-2241.466540563
gdb_129951,NC1=CON=C1C1CN1,2.98983,1.34579,0.99455,3.6644,72.05,-0.2202,-0.0111,0.2091,1158.7377,0.12611,-434.02209,-434.014075,-434.013131,-434.055481,29.551,-1550.045748913,-1559.236245727,-1568.12616573,-1440.876125656
gdb_106519,CCC12CN(C1)CCO2,3.05819,1.39204,1.20199,0.3618,81.17,-0.2076,0.0777,0.2853,1146.2807,0.195821,-404.316149,-404.307781,-404.306837,-404.348832,33.238,-2031.093520804,-2045.395078423,-2057.842974456,-1881.9829496971
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_73737,CC1=C(C(=O)CC1)C#N,2.02813,1.78218,0.96547,6.7185,80.06,-0.258,-0.0708,0.1871,1170.75,0.123986,-400.818236,-400.809646,-400.808702,-400.851946,30.71,-1719.6764918291,-1728.507425986,-1737.397345989,-1611.323257781
gdb_50694,O=CC1CCCC2NC12,3.00808,1.25511,0.98652,3.3079,79.18,-0.2332,-0.0172,0.216,1220.8286,0.173111,-403.150539,-403.14235,-403.141406,-403.183882,31.31,-1927.514375228,-1940.1511514701,-1951.413055493,-1792.188921833
gdb_9465,CC1(COC1=N)C=O,2.7951,1.80131,1.71567,2.3524,62.86,-0.2642,-0.0414,0.2228,859.5138,0.117382,-399.806723,-399.798749,-399.797805,-399.839372,28.151,-1479.624178897,-1487.951850836,-1496.249402343,-1379.476252533
gdb_9695,CC1(CC=CC1)C#N,3.61836,1.59307,1.55888,4.0524,72.85,-0.258,0.0092,0.2672,907.2009,0.143083,-326.760627,-326.753077,-326.752132,-326.792225,28.775,-1723.707609645,-1734.0797059061,-1743.562621914,-1610.041256894
gdb_100031,CC1CN1C(C)(C)CO,2.89255,1.05372,0.97528,0.7448,86.14,-0.2146,0.0728,0.2874,1370.9005,0.214491,-405.513404,-405.502429,-405.501485,-405.549024,41.199,-2154.530188685,-2168.9729358291,-2182.606823872,-1993.891649739
gdb_82022,OC1C2OC2C1(O)C#C,2.71745,1.47215,1.32561,2.2154,66.38,-0.2536,0.0229,0.2765,999.1976,0.110119,-457.673381,-457.665223,-457.664279,-457.705803,31.476,-1504.3737613661,-1512.5865991581,-1520.8835231561,-1401.693836187
gdb_22274,CC(=O)C1CC(C1)=NO,4.64754,0.81237,0.74795,2.6679,77.6,-0.2438,-0.0189,0.2249,1512.1002,0.144716,-439.05397,-439.044412,-439.043468,-439.0896,34.119,-1730.5832257581,-1740.5832091821,-1750.659121195,-1609.8078235461
gdb_11823,OC1CC2(CO2)C1=O,3.9233,1.67808,1.32735,2.6887,59.08,-0.2503,-0.051,0.1993,896.4824,0.104982,-419.644619,-419.636938,-419.635994,-419.677109,27.267,-1390.173398456,-1397.796377788,-1405.50093329,-1296.663262294
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_80826,CC12NC(CC1=O)C2O,2.02827,1.8114,1.63985,4.6017,71.67,-0.2268,-0.0069,0.2198,972.3355,0.147455,-439.077694,-439.069393,-439.068449,-439.110183,32.057,-1745.4702492741,-1756.259011511,-1766.334923524,-1622.723841293
gdb_43505,C#CC1=CC(=O)C(=O)C1,3.82884,1.10875,0.86436,5.4862,79.77,-0.2377,-0.1077,0.13,1223.4024,0.087766,-419.43685,-419.429032,-419.428088,-419.469587,28.678,-1492.9669027641,-1499.616615637,-1506.727547625,-1404.111628364
gdb_133511,C1CC1C(=O)C(F)(F)F,3.07332,1.10147,1.02137,2.9478,56.05,-0.2755,-0.0499,0.2256,1164.7346,0.096288,-568.192926,-568.184484,-568.18354,-568.227788,29.594,-1403.6949623881,-1410.8404073711,-1418.544335364,-1309.2372876361
gdb_15664,CC1C=CCC1CO,2.79257,1.81177,1.24605,1.2385,75.73,-0.2316,0.0295,0.2611,1024.3867,0.177735,-349.012151,-349.003818,-349.002873,-349.044678,31.742,-1893.1268820281,-1905.6732969741,-1916.935200997,-1760.039125727
gdb_90191,CN1CC23OC4C2C1C34,4.23032,1.55694,1.39379,1.8434,75.13,-0.2127,0.0698,0.2826,954.8535,0.148524,-401.812007,-401.80528,-401.804335,-401.84278,27.997,-1715.425118354,-1727.202207266,-1737.27749177,-1591.857928601
gdb_29137,Cc1cc(c(=O)oc1)C,3.01036,1.36791,0.95155,4.4475,80.58,-0.2247,-0.0489,0.1758,1216.1297,0.135499,-421.90266,-421.894149,-421.893205,-421.93574,31.511,-1784.5816302261,-1794.350690338,-1803.8336063461,-1669.199667869
gdb_52720,CC#CC(C)OCC#C,3.05369,0.6818,0.57869,1.3211,88.66,-0.2461,0.0232,0.2693,1926.3076,0.154094,-385.816287,-385.804986,-385.804042,-385.855789,38.187,-1866.715028218,-1876.5110712171,-1887.179979235,-1742.2479905591
gdb_66448,CC12C3C1C1(C)C2CN31,3.12894,1.64522,1.49714,1.647,82.11,-0.2095,0.0858,0.2952,997.4203,0.171207,-365.932762,-365.925064,-365.92412,-365.964273,31.385,-1927.5332004981,-1940.4787111681,-1951.740615191,-1791.3141742871
gdb_94965,OC1CNC2C1OC2=N,3.58314,1.38052,1.20092,0.9146,68.5,-0.2429,0.0149,0.2578,1035.437,0.138712,-455.138173,-455.130801,-455.129857,-455.17003,28.98,-1634.817194741,-1645.299732586,-1654.782648594,-1518.051575039
gdb_96868,CN=C1NC(C)CC1=O,2.83078,1.26267,0.98408,3.4672,81.91,-0.2172,-0.0561,0.1611,1260.0425,0.158861,-419.241415,-419.232066,-419.231122,-419.276178,34.012,-1835.935711768,-1846.955397317,-1857.624305335,-1707.87869512
gdb_122605,COCCC1COC1=N,3.78912,0.75855,0.66167,1.7437,77.52,-0.2515,0.025,0.2765,1698.8495,0.170146,-440.271507,-440.261825,-440.26088,-440.307306,33.874,-1866.7470311771,-1878.446308973,-1889.707585487,-1732.706716214
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_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_50834,O=CCC(=O)C1CCO1,3.16031,0.99715,0.8594,2.2891,70.03,-0.2464,-0.044,0.2024,1343.1375,0.133364,-458.958306,-458.949108,-458.948164,-458.994721,31.14,-1682.8241432771,-1692.161477197,-1701.644393205,-1569.2788997631
gdb_38400,C1C2N1CC21CC2NC12,4.02727,1.28127,1.26415,2.2385,78.88,-0.2285,0.0771,0.3055,1066.2552,0.161154,-381.968959,-381.961809,-381.960865,-382.000437,29.202,-1801.642972427,-1814.0431777761,-1824.712085794,-1671.780612386
gdb_59574,CC(C)C1CC2COC12,2.92933,1.22473,1.02415,1.5929,85.01,-0.2391,0.0682,0.3073,1285.4718,0.20568,-388.263985,-388.254792,-388.253848,-388.298127,35.141,-2146.9643126721,-2161.6373556191,-2174.678247657,-1992.3919032291
gdb_8544,CC12CC3CC(C1)N23,3.88047,2.23759,1.84491,1.6211,73.89,-0.2185,0.078,0.2964,802.1846,0.167382,-327.882546,-327.875881,-327.874937,-327.912779,27.427,-1799.870259502,-1812.5748067161,-1823.244342243,-1671.9763951941
gdb_113909,NC(=O)CC1NC1CO,4.04296,0.75243,0.72481,3.0487,72.7,-0.2387,0.0305,0.2692,1578.6148,0.15965,-456.346612,-456.336958,-456.336014,-456.382308,35.021,-1765.271923278,-1776.099591073,-1786.768499091,-1637.5443488551
gdb_19871,C1OCC2C3NC3C12,4.09509,2.09869,1.82738,3.1384,66.16,-0.2212,0.073,0.2942,770.8525,0.145545,-363.808321,-363.802237,-363.801292,-363.838401,24.618,-1616.960171128,-1628.251568074,-1637.734484082,-1502.085236043
gdb_16788,O=C1CC(=O)C2CC12,3.4776,2.05109,1.45585,2.7406,62.3,-0.2443,-0.0302,0.2141,825.3072,0.107606,-382.578612,-382.572146,-382.571202,-382.609329,24.893,-1485.4292646561,-1493.815294932,-1501.519850434,-1391.0625787091
gdb_130300,c1coc2c1onc2N,3.47232,1.68951,1.13803,3.0547,66.6,-0.2266,-0.0188,0.2078,972.0855,0.091939,-452.730621,-452.724097,-452.723153,-452.761399,25.671,-1379.759886601,-1387.220341102,-1394.33127309,-1289.059108232
gdb_109045,COC1=NC2CC2N1C,2.77127,1.53438,1.08678,1.6191,77.24,-0.1991,0.0589,0.258,1145.5882,0.159886,-419.200847,-419.192046,-419.191102,-419.234495,32.209,-1810.4789266561,-1821.8424871371,-1832.511395155,-1681.722237473
gdb_18187,N#CC1C=CC2CN12,4.26313,1.921,1.55261,4.0808,65.94,-0.2469,-0.0155,0.2314,802.3141,0.108974,-341.568633,-341.562289,-341.561345,-341.599124,24.298,-1454.968095269,-1463.4306816431,-1471.135237145,-1360.355425794
gdb_31739,CNc1coc(n1)NC,6.17944,0.86608,0.77386,1.5022,77.39,-0.1741,0.0482,0.2223,1487.284,0.148372,-435.290975,-435.281609,-435.280665,-435.32535,33.484,-1718.430886464,-1728.550724107,-1738.62663612,-1596.507770291
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_102685,C(CC(CO)CO)C#N,3.50529,0.67177,0.58903,4.3151,76.41,-0.2606,0.0308,0.2914,1817.0538,0.169838,-440.292831,-440.282404,-440.281459,-440.329292,36.735,-1880.1280330931,-1891.359816684,-1902.621093198,-1746.5031290881
gdb_63112,CC1(C)N2CCC12C#N,2.27059,1.67438,1.19385,4.5965,81.25,-0.2511,0.0001,0.2512,1101.472,0.158835,-382.04873,-382.039904,-382.03896,-382.081665,33.754,-1851.699992866,-1863.048493131,-1873.717401149,-1722.751913438
gdb_114442,OCC1CC2C3OC1C23,3.78822,1.2681,1.13623,0.5672,73.45,-0.225,0.0801,0.3051,1109.9607,0.160751,-422.983179,-422.975588,-422.974644,-423.015335,30.009,-1834.7654074831,-1846.8888813631,-1857.557789381,-1705.432665038
gdb_35461,C#CC1CC2OC1C=C2,3.31144,1.47678,1.37412,1.1399,76.69,-0.2461,0.0074,0.2536,985.1253,0.137414,-384.652064,-384.644974,-384.64403,-384.683423,28.933,-1764.006237625,-1774.6676155351,-1784.150531543,-1647.8003559511
gdb_117714,CC(CCO)(CCO)O,3.40455,0.68175,0.64811,1.3938,78.48,-0.2567,0.0618,0.3185,1807.3354,0.202243,-462.550909,-462.539187,-462.538243,-462.588201,41.959,-2053.6599994621,-2066.7448171301,-2079.7857091681,-1900.5521960251
gdb_115300,CCC1COC(C)=NC1,4.07536,0.9365,0.80233,1.8912,84.15,-0.2361,0.0348,0.2709,1502.7548,0.194582,-404.382634,-404.373034,-404.37209,-404.417219,35.431,-2072.8134566691,-2086.3419232001,-2098.789819233,-1924.89640768
gdb_86999,CC1CC(CCC=O)O1,4.51451,0.64768,0.62183,3.7363,81.04,-0.246,-0.0171,0.229,1830.8576,0.180293,-424.228766,-424.218848,-424.217904,-424.265236,35.064,-1988.5308403521,-2000.9712062771,-2012.826106305,-1848.5342099611
gdb_130224,C(=O)Oc1c(n[nH]n1)N,3.48229,1.15078,0.88168,3.2101,62.49,-0.2273,-0.0167,0.2106,1203.9669,0.090214,-486.078034,-486.069946,-486.069002,-486.11138,28.406,-1300.213708216,-1306.691483623,-1313.802415611,-1210.508159121
gdb_57333,CC(C)(C#C)C(C)(C)O,1.98563,1.4251,1.28148,1.2475,86.85,-0.2572,0.0555,0.3127,1197.856,0.200506,-388.267724,-388.256254,-388.25531,-388.302868,43.847,-2149.310568823,-2162.554773777,-2175.595665815,-1995.366923398
gdb_66244,CC1(COCO1)C1CN1,2.45444,1.53571,1.29447,2.036,73.66,-0.2399,0.0837,0.3237,1080.4827,0.171626,-440.257656,-440.249033,-440.248089,-440.291187,32.43,-1858.0554040181,-1870.419213845,-1881.681117868,-1722.591898643
gdb_84315,CC1C=CC(=O)C2OC12,3.27755,1.44019,1.10595,3.996,75.55,-0.2459,-0.0589,0.187,1089.6588,0.136422,-421.842446,-421.834711,-421.833767,-421.874739,29.65,-1746.7968033001,-1757.0528103961,-1766.5357264041,-1630.92099136
gdb_129433,c1c(onc1N)C(=O)N,4.6048,1.05671,0.86029,1.5704,67.28,-0.241,-0.0439,0.1971,1249.1968,0.101735,-470.035623,-470.027338,-470.026394,-470.068727,30.395,-1422.204595361,-1429.447931748,-1437.151859741,-1325.9698151211
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_31557,CNc1[nH]c(c(n1)O)O,3.32214,1.13034,0.86187,2.3113,69.26,-0.157,0.0593,0.2163,1294.0273,0.123819,-471.225788,-471.215992,-471.215047,-471.261115,34.08,-1541.1922244321,-1549.264500208,-1558.153792702,-1432.981434927
gdb_52203,O=CCOC1CC1C#N,3.27303,0.82398,0.70055,5.1125,71.13,-0.267,-0.0379,0.229,1539.0759,0.121447,-437.873321,-437.864054,-437.863109,-437.909191,31.554,-1617.566972331,-1625.972455386,-1634.86174788,-1510.313134051
gdb_69894,CC12CC1N1CC21C=O,2.89156,1.54921,1.16142,3.9559,77.41,-0.2316,-0.0392,0.1924,1074.1156,0.146144,-401.871204,-401.86303,-401.862086,-401.903664,31.624,-1752.571768627,-1763.440852016,-1773.516764029,-1630.063186557
gdb_33076,CCCc1cc(oc1)C,4.72478,0.74809,0.68005,0.6491,87.18,-0.207,0.0276,0.2346,1735.7892,0.182001,-387.138519,-387.128836,-387.127891,-387.173868,35.099,-2068.575888392,-2081.164346441,-2093.01861896,-1928.1318440841
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_130178,C1c2c([nH]nc2N)CO1,3.30453,1.50247,1.04809,1.2374,71.62,-0.2068,0.0295,0.2363,1082.0344,0.127752,-434.069543,-434.061848,-434.060904,-434.101874,28.769,-1579.82293349,-1589.214233184,-1598.104153187,-1469.988150693
gdb_35340,C#CC1CC23CN(C2)C13,3.6764,1.36022,1.21519,2.0317,84.28,-0.2127,0.0324,0.2452,1061.393,0.14758,-364.616194,-364.608792,-364.607848,-364.647685,30.424,-1729.2265513001,-1740.5806991461,-1750.656611159,-1606.3659366811
gdb_28178,c1c2c([nH]cn2)[nH]c1N,5.25704,1.27572,1.03134,4.2315,74.9,-0.1724,0.0398,0.2122,1085.6966,0.116585,-413.021913,-413.014563,-413.013619,-413.05337,28.657,-1538.006361239,-1546.725598794,-1555.022522792,-1434.256533215
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_40785,C1NC1C1OCC2CC12,3.74455,1.16663,0.99755,1.1473,78.95,-0.2444,0.0814,0.3257,1232.8514,0.173171,-403.110067,-403.102238,-403.101294,-403.142879,30.553,-1902.11783098,-1914.980510462,-1926.242414485,-1766.459170306
gdb_114612,CCC12CC1CC2OC,2.11632,1.40959,1.00072,1.0187,86.56,-0.2402,0.0824,0.3226,1317.6125,0.204707,-388.260411,-388.250595,-388.249651,-388.295234,36.579,-2144.721595506,-2159.0037003461,-2172.044592384,-1990.5765196921
gdb_39531,O1C=NC23C4C5C(C24)C135,3.85198,2.07439,1.68529,1.4291,68.6,-0.2135,-0.0055,0.208,780.8878,0.102139,-399.400144,-399.39459,-399.393646,-399.429712,23.653,-1457.662618915,-1466.621564908,-1474.325492901,-1360.081204361
gdb_121943,CCOCC(O)C1CN1,5.16668,0.66252,0.63465,2.7613,80.14,-0.2372,0.0759,0.3131,1843.2018,0.193238,-441.448678,-441.43836,-441.437416,-441.484944,36.941,-1977.580808302,-1990.658095862,-2003.105991895,-1830.46257827
gdb_47049,O=C1CCC2OCC2C1,2.79915,1.48988,1.24306,2.6736,73.81,-0.2384,-0.0144,0.224,1058.4846,0.160792,-423.045116,-423.037405,-423.036461,-423.077865,29.794,-1873.6314324161,-1885.6796052161,-1896.348513234,-1744.670802808
gdb_30082,CN1C=NC=C1OC=N,2.95697,1.44924,1.14737,4.5628,71.82,-0.2162,0.0032,0.2194,1072.5989,0.125595,-434.091784,-434.083513,-434.082569,-434.125176,29.506,-1593.779361159,-1602.809215669,-1611.699135672,-1484.610365411
gdb_5834,CC(C)(C)C(O)C=O,2.98128,1.5376,1.3406,2.2296,71.34,-0.2704,-0.0383,0.2321,1028.8909,0.17337,-386.159671,-386.150013,-386.149069,-386.193412,35.788,-1849.0211569451,-1860.7354949571,-1871.998026489,-1716.4391728981
gdb_27457,c1ccc(=O)cc(c1)O,2.36323,1.64192,0.96881,3.5816,81.08,-0.2307,-0.0771,0.1536,1133.8047,0.114682,-420.677445,-420.670143,-420.669199,-420.709424,28.234,-1643.599810705,-1652.3504237101,-1660.647347708,-1540.8979227111
gdb_101794,C[NH2+]C(C)CCC([O-])=O,2.66948,0.95427,0.75576,6.8118,79.59,-0.2349,0.0377,0.2726,1547.0686,0.193622,-441.525257,-441.514962,-441.514017,-441.56112,37.231,-2025.6348200131,-2038.7265402801,-2051.1738088041,-1878.2637038541
gdb_4482,Cc1c([nH]c(n1)O)O,3.60457,1.79973,1.21349,2.0319,59.97,-0.1903,0.0534,0.2438,933.7404,0.106961,-415.901171,-415.893143,-415.892199,-415.933335,29.018,-1390.286977585,-1397.691583785,-1405.396139287,-1296.212083323
gdb_50021,O=CC1CC11NCC1=O,3.03353,1.0872,1.00235,4.2135,73.18,-0.2426,-0.05,0.1926,1217.3635,0.122642,-437.869405,-437.861029,-437.860085,-437.903064,30.4,-1615.109647087,-1624.074240661,-1632.964160664,-1506.4683864081
gdb_89973,CN1CC2(CCO2)C1=O,3.43001,1.22223,1.05541,3.726,74.65,-0.2314,0.0172,0.2487,1190.2021,0.147421,-439.084606,-439.075806,-439.074862,-439.118695,31.154,-1749.8075914821,-1760.2832267281,-1770.359138741,-1628.065197901
gdb_117910,CN(CCO)C(=O)C#N,2.89947,1.10899,0.85563,5.0264,72.3,-0.2647,-0.0635,0.2012,1316.174,0.134867,-455.16907,-455.159304,-455.15836,-455.204609,33.797,-1654.205340314,-1663.185621613,-1672.668537621,-1539.75020875
gdb_83553,CC1C2CCC1C2C#N,2.86082,1.34822,1.15085,4.2854,83.14,-0.295,0.036,0.331,1143.9927,0.173615,-366.026869,-366.018977,-366.018032,-366.059006,31.369,-1986.586189961,-1999.4099638851,-2010.671240399,-1850.7599843841
gdb_7350,CCOC(=N)C(C)O,4.02773,1.13963,0.93632,1.8674,69.41,-0.2595,0.0334,0.2929,1270.9314,0.163541,-402.213282,-402.203618,-402.202674,-402.248108,34.218,-1734.0583706,-1744.879763305,-1755.549298832,-1608.534607785
gdb_55693,CC1(CC([O-])=O)C[NH2+]C1,3.53305,1.03599,0.99557,5.4257,74.35,-0.253,0.0193,0.2723,1273.1529,0.171588,-440.329282,-440.320133,-440.319189,-440.363137,34.399,-1903.0013636521,-1915.035103745,-1926.297007768,-1767.741171193
gdb_19219,O=C1C2CC2C1C#N,3.16047,2.05223,1.46206,5.0522,63.22,-0.2667,-0.0369,0.2298,830.3047,0.095857,-361.462993,-361.45632,-361.455375,-361.494103,24.617,-1400.948983004,-1408.316566173,-1415.427498161,-1313.4623057331
gdb_9837,C1CC1(C(=O)CO)O,3.94324,1.45177,1.17042,3.1869,62.27,-0.2599,-0.0278,0.2321,1012.9176,0.128085,-420.874041,-420.865692,-420.864748,-420.906903,30.806,-1533.79514834,-1542.7760571481,-1551.6666046601,-1427.147483754
gdb_126364,CCc1nc(=O)onn1,3.01979,1.34615,0.94178,4.3377,66.65,-0.281,-0.122,0.159,1176.0712,0.098566,-469.985126,-469.97689,-469.975946,-470.019155,28.862,-1390.517273388,-1397.7913577161,-1405.4952857091,-1294.862938973
gdb_5003,NC1=CC=COC1=N,3.40894,2.36468,1.39762,2.1276,71.38,-0.1862,-0.0258,0.1604,829.3866,0.109508,-378.75845,-378.7518,-378.750856,-378.788921,26.35,-1437.404118359,-1445.67405947,-1453.378614972,-1342.522875032
gdb_23155,CC1CC(=NO)C1C#C,2.24591,1.30768,0.93815,1.0313,82.12,-0.2461,0.0016,0.2478,1275.8983,0.144815,-401.863376,-401.85391,-401.852966,-401.897951,35.158,-1747.659628175,-1757.717969936,-1767.793881949,-1626.47822764
gdb_125063,Cc1c(nno1)C(=O)N,2.73336,1.55134,0.99578,0.8395,66.21,-0.2668,-0.0485,0.2183,1100.0506,0.100084,-470.033194,-470.024752,-470.023808,-470.066592,29.985,-1420.680376,-1427.825193474,-1435.529121467,-1324.630083406
gdb_119344,COCC12C3CC1OC23,4.01108,1.01777,0.96952,2.7611,76.28,-0.2279,0.0814,0.3093,1303.9985,0.158702,-422.9392,-422.930954,-422.93001,-422.972757,30.734,-1807.1681891721,-1818.880644657,-1829.549552675,-1678.7145868361
gdb_28829,c1cc(ccc(=O)c1)N,3.46722,1.25465,0.92183,6.3052,89.25,-0.2051,-0.0617,0.1434,1202.2495,0.126863,-400.799298,-400.791634,-400.79069,-400.831484,29.902,-1707.7927263871,-1717.204733878,-1726.094653881,-1598.483168623
gdb_30994,[NH3+]CC1=C(O)[N-]C(=N)O1,2.02642,1.21721,0.76348,2.2971,76.43,-0.2405,-0.063,0.1775,1442.4014,0.12151,-471.229624,-471.219187,-471.218243,-471.266351,35.742,-1543.5993489561,-1551.269391463,-1560.159311466,-1436.2670720511
gdb_112115,CC1COC=NC1CO,2.71074,1.30184,1.03052,2.9739,75.34,-0.2474,0.0137,0.2611,1205.0496,0.172445,-440.297757,-440.28901,-440.288066,-440.331121,33.057,-1883.219142427,-1895.505141138,-1906.767045161,-1747.650843049
gdb_131010,c1cn(nc1C#N)C=O,4.37016,1.05955,0.85279,6.4052,72.26,-0.2939,-0.0841,0.2098,1220.2975,0.078859,-431.710197,-431.703033,-431.702089,-431.742325,25.554,-1355.015324204,-1361.185620201,-1367.703556184,-1271.795080624
gdb_17222,C#CC12OC3CC1C23,5.60272,1.73,1.58365,1.9903,68.76,-0.2288,0.0162,0.245,809.9574,0.106627,-345.296566,-345.290286,-345.289342,-345.326705,25.162,-1445.118714005,-1453.622088464,-1461.326643966,-1350.645351528
gdb_94109,CC1CCC(CC=O)O1,3.44521,0.87206,0.73451,3.6606,79.97,-0.2435,-0.0179,0.2255,1562.202,0.181434,-424.253362,-424.243684,-424.24274,-424.289749,34.382,-2003.9650517161,-2016.5560198011,-2028.4109198291,-1863.9163380781
gdb_39318,C1C2OCC3OCC3C12,2.75068,1.82011,1.3872,2.5558,73.75,-0.2366,0.0737,0.3103,973.3764,0.161902,-422.989613,-422.982576,-422.981631,-423.021203,28.414,-1838.8028003891,-1851.273914255,-1861.942194764,-1709.1148878501
gdb_100444,CC(CO)C#CC(C)=O,3.80203,0.61874,0.54872,4.2277,84.0,-0.2536,-0.0455,0.208,1984.3412,0.155274,-423.016829,-423.005665,-423.00472,-423.055762,37.689,-1855.881085333,-1865.7624695561,-1876.430750065,-1730.800971381
gdb_48539,O=CC12C3CC1CC2C3,2.72812,1.49629,1.47345,2.8804,79.98,-0.2425,-0.0241,0.2184,1013.1775,0.160477,-385.862207,-385.854752,-385.853808,-385.894404,29.276,-1895.5302414981,-1907.7396841111,-1918.408592129,-1766.4792505941
gdb_23430,ON=C1CN2C(C=O)C12,2.88782,1.34599,1.13072,1.6409,72.1,-0.2422,-0.0506,0.1916,1081.5108,0.110936,-453.84786,-453.839652,-453.838708,-453.881584,29.68,-1452.985794338,-1461.166629171,-1469.463553169,-1350.762695711
gdb_96921,CN=C1OC2C(C#C)C12,2.77553,1.34336,1.08736,1.85,78.26,-0.246,0.0074,0.2534,1147.55,0.122209,-400.673439,-400.664896,-400.663952,-400.707023,31.351,-1628.815071156,-1637.675498236,-1646.565418239,-1520.382770974
gdb_14304,CC1C2CC(C)OC12,3.43575,1.6967,1.60458,1.3035,74.38,-0.2323,0.0828,0.3152,938.1309,0.177647,-349.002232,-348.994309,-348.993365,-349.034268,30.57,-1886.902620257,-1899.7063138931,-1910.968845425,-1753.5067570371
gdb_43590,O=C1NC(C#C)C2NC12,3.28547,1.34893,1.09607,3.9938,71.33,-0.2397,0.0157,0.2554,1077.2499,0.113499,-416.777531,-416.769858,-416.768913,-416.809865,29.35,-1545.5295666401,-1554.046746297,-1562.343042786,-1442.690254175
gdb_107834,OCC12CC3C1N3CC2,3.28002,1.41846,1.24321,2.1281,77.51,-0.2334,0.0697,0.3031,1068.32,0.172848,-403.106977,-403.099221,-403.098277,-403.139063,31.003,-1900.17882817,-1913.0873158091,-1924.349219832,-1764.0645959621
gdb_40430,C1CC1C12CC1OCC2,3.39326,1.19699,1.09294,1.4048,81.59,-0.2211,0.089,0.3101,1204.3245,0.184046,-387.06204,-387.053958,-387.053014,-387.095032,32.03,-2020.5846275811,-2034.1777275391,-2046.032627567,-1878.6615445601
gdb_41032,C1OC23C1CC21CC3O1,3.30629,1.87397,1.54743,1.3192,73.0,-0.216,0.0606,0.2766,885.1654,0.136178,-421.67145,-421.664945,-421.664001,-421.701962,27.177,-1639.4952743361,-1650.5231175021,-1660.00603351,-1522.5018688671
gdb_38605,C1C2OC2C2C3OC2C13,3.61646,1.69925,1.43801,2.2538,70.05,-0.2366,0.0714,0.3079,909.3173,0.138294,-421.74705,-421.740941,-421.739997,-421.777302,25.821,-1686.9349547361,-1698.2112914661,-1707.694207474,-1569.7783969271
gdb_93167,CC1CN=COCC=C1,2.66241,1.43291,1.06723,2.1883,81.63,-0.2373,-0.0032,0.2341,1178.1579,0.172863,-403.145438,-403.13698,-403.136036,-403.178552,32.402,-1924.313451819,-1936.78142814,-1948.043332163,-1788.844298863
gdb_13880,CC(O)C1CCC=C1,3.88415,1.41853,1.30836,1.5297,76.44,-0.243,0.0162,0.2592,1041.7139,0.177476,-349.020635,-349.012235,-349.011291,-349.053594,31.763,-1898.4506683841,-1910.955040227,-1922.217571759,-1765.633995971
gdb_49316,N=C1C=CC(=N)N1C=O,2.4264,1.87973,1.05918,6.1163,75.96,-0.2511,-0.0872,0.1639,1041.8634,0.102477,-432.913303,-432.905818,-432.904873,-432.945567,27.633,-1482.123547244,-1489.86951834,-1497.572818824,-1385.617683116
gdb_75091,CC1=CNC(=O)N2CC12,3.30811,1.46005,1.08049,4.2497,76.49,-0.2118,-0.0042,0.2076,1099.7123,0.137504,-418.033862,-418.025955,-418.025011,-418.066387,30.17,-1706.036956205,-1716.184404244,-1725.667320252,-1589.946536187
gdb_14371,C1N2CC11OCCC21,4.19089,2.16981,1.87922,1.2773,67.82,-0.2365,0.0603,0.2968,761.1501,0.144868,-363.754458,-363.748427,-363.747483,-363.784579,24.702,-1583.160653861,-1594.485308784,-1603.968852301,-1468.311446645
gdb_8103,CN1C2C(=O)CC12C,3.00394,1.97438,1.51289,2.6937,69.84,-0.2275,-0.0178,0.2098,896.2927,0.140584,-363.837514,-363.829586,-363.828642,-363.869486,29.748,-1635.279041365,-1645.413311715,-1654.896855232,-1521.591353308
gdb_27903,c1c(nc(nc1N)N)N,2.05452,1.85478,0.97651,1.6811,78.09,-0.1989,0.0233,0.2223,1151.0861,0.127956,-430.340723,-430.332615,-430.331671,-430.372679,32.545,-1589.115714271,-1598.247225239,-1607.137145242,-1478.685425433
gdb_80618,CC1C2CC(C2)C11CO1,2.35606,1.82958,1.36134,1.8198,81.47,-0.2507,0.0878,0.3385,1040.6833,0.184073,-387.062933,-387.055215,-387.05427,-387.094711,31.643,-2021.1449931181,-2034.9665063521,-2046.820778871,-1878.4601141711
gdb_129312,N=C1ON=NC(=N)N=C1,3.39891,1.53627,1.20301,1.2299,71.29,-0.2791,-0.1147,0.1643,962.9972,0.075968,-464.910091,-464.902583,-464.901639,-464.942364,27.301,-1182.899645648,-1188.852823531,-1195.370759514,-1099.154177035
gdb_50824,N=CNC(=O)C1CCO1,3.15859,1.02621,0.84108,2.2312,73.33,-0.2505,-0.0208,0.2297,1363.7595,0.136833,-455.160888,-455.152199,-455.151255,-455.195554,30.55,-1649.071061676,-1658.727170168,-1668.210086176,-1534.068114755
gdb_79663,NC1C2C3CN3C12C#N,2.63864,1.57606,1.2238,5.5775,74.96,-0.2419,-0.0014,0.2405,1032.0272,0.125163,-396.835458,-396.827693,-396.826749,-396.867522,29.998,-1569.608341988,-1578.9563435611,-1587.846263564,-1459.86203796
gdb_113975,CCC1CN1CCC#C,4.04247,0.65278,0.59512,1.4769,89.94,-0.2274,0.0579,0.2853,1918.3089,0.191852,-367.151715,-367.141237,-367.140293,-367.188127,37.956,-2064.585558661,-2077.563699799,-2090.011595832,-1918.0709922871
gdb_129641,NC1=C(N)C(=N)C=NO1,2.34811,1.91402,1.05887,1.8198,77.18,-0.1931,-0.0441,0.149,1056.0157,0.114283,-450.104608,-450.09658,-450.095636,-450.136857,30.745,-1453.222365231,-1461.515524175,-1469.812448173,-1349.713500663
gdb_104578,CC(=O)NC1(CC1)CO,2.28323,1.20809,1.00819,2.3358,76.0,-0.236,0.033,0.269,1298.0355,0.168711,-440.301157,-440.290725,-440.289781,-440.337837,36.972,-1885.352673027,-1896.5813190731,-1907.843223096,-1751.865193493
gdb_5789,C1NC1C1=COC=C1,6.06541,1.38793,1.21861,2.103,66.99,-0.2156,0.0225,0.2381,967.7657,0.12109,-362.656657,-362.65005,-362.649106,-362.687948,24.862,-1522.132266066,-1531.3183703171,-1539.615921824,-1421.388206152
gdb_70645,CC12OC1CCC2C#C,2.47472,1.57983,1.14886,1.9754,80.67,-0.2499,0.0527,0.3026,1117.5115,0.158366,-385.862785,-385.854183,-385.853239,-385.895666,33.41,-1895.8929417,-1907.38263149,-1918.051539508,-1767.271166952
gdb_52676,CC#CC(O)C1(C)CO1,2.88234,0.98153,0.8355,1.7622,80.02,-0.2511,0.0405,0.2916,1454.082,0.155874,-422.981606,-422.971244,-422.9703,-423.018359,36.682,-1833.7783358261,-1844.162982267,-1854.8318902851,-1707.330252254
gdb_54216,[NH3+]C1(CC=CC1)C([O-])=O,2.92488,1.32351,1.19429,4.8592,71.93,-0.2484,0.0097,0.2581,1094.976,0.149083,-439.132217,-439.12402,-439.123076,-439.16516,31.632,-1779.6839224811,-1790.5379456541,-1800.6138576671,-1657.2224035861
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_124281,Cc1c(n[nH]n1)C(=O)C,2.66961,1.54003,0.98846,2.4555,72.59,-0.2524,-0.0491,0.2033,1149.3645,0.124403,-434.106907,-434.098155,-434.097211,-434.141061,30.651,-1603.269179766,-1611.997202447,-1620.88712245,-1494.578345876
gdb_132307,NC1=NC(=N)OC(F)=C1,2.10775,1.81891,0.97648,5.0547,67.41,-0.2245,-0.0321,0.1923,1086.7883,0.089054,-494.075014,-494.067305,-494.066361,-494.107395,28.806,-1350.362972478,-1357.079201305,-1364.190133293,-1260.447207868
gdb_113506,CCC1OC11CNC1=N,3.65464,0.99253,0.87789,3.8719,79.37,-0.236,0.0156,0.2515,1383.3046,0.158515,-419.180339,-419.171232,-419.170288,-419.214449,33.618,-1797.6099720841,-1808.781514811,-1819.450422829,-1669.143192059
gdb_102858,OCC(CC=O)CC#N,3.49176,0.83311,0.70948,3.3961,73.61,-0.2667,-0.0377,0.229,1520.6985,0.145324,-439.103882,-439.09381,-439.092866,-439.13999,34.718,-1761.9034549661,-1771.5808987641,-1781.656810777,-1641.4280020561
gdb_96703,CC(=O)OC(=NC)C=O,3.15797,1.06988,0.87094,2.5667,70.91,-0.2515,-0.0772,0.1743,1337.4727,0.119646,-475.056834,-475.046758,-475.045814,-475.093254,33.57,-1596.047178685,-1603.9443794501,-1612.834299453,-1488.882446683
gdb_12224,CC1CC(C=O)N1C,3.51847,1.36764,1.10407,3.005,73.68,-0.2266,-0.0263,0.2003,1118.0802,0.163393,-365.053548,-365.044641,-365.043697,-365.087294,31.867,-1770.499700757,-1781.7967452841,-1792.466280811,-1644.554251894
gdb_129709,c1c(=O)c(c(on1)N)O,2.39558,1.92878,1.06922,3.4728,67.65,-0.2162,-0.0594,0.1569,1012.8045,0.089323,-489.88237,-489.874748,-489.873803,-489.914264,28.924,-1338.307897079,-1345.078719189,-1352.189023668,-1248.051395082
gdb_55216,CC(=O)C1CC(=O)CO1,2.99986,1.21318,1.02027,2.7493,68.07,-0.2473,-0.0375,0.2098,1184.5854,0.133549,-459.001972,-458.993081,-458.992137,-459.036994,31.591,-1710.2249512711,-1719.7549304541,-1729.2378464621,-1595.80558772
gdb_101342,CCC1OC1C(C)CO,3.02413,0.77757,0.747,0.8692,82.83,-0.2583,0.0747,0.333,1686.7109,0.203063,-425.410259,-425.399214,-425.39827,-425.447272,39.329,-2102.0767113751,-2115.586980145,-2128.627872183,-1949.049856599
gdb_118632,COCC(CC=O)C=O,2.771,0.80128,0.6597,4.1687,74.08,-0.2488,-0.0348,0.214,1685.8298,0.154822,-460.164984,-460.154227,-460.153283,-460.202922,35.397,-1812.1738284651,-1822.3099813421,-1832.97888936,-1686.213319386
gdb_98094,CNC(=O)C(=N)N1CC1,3.72058,1.06082,0.85246,1.8576,77.3,-0.2408,-0.0291,0.2116,1356.6681,0.147594,-435.273462,-435.263975,-435.263031,-435.308684,33.256,-1707.441321347,-1717.485230401,-1727.561142414,-1586.049705297
gdb_72033,CC12CC3CC1C2(C)O3,2.33607,1.96105,1.50422,1.3433,81.19,-0.2222,0.0904,0.3126,1002.9943,0.183999,-387.107831,-387.099945,-387.099,-387.139522,32.284,-2049.3188922,-2063.0349839221,-2074.889256441,-1906.5794199701
gdb_117271,C1CN(C1)C(=O)CCO,4.04417,0.79233,0.67653,2.5693,77.78,-0.2339,0.0338,0.2677,1652.7141,0.170074,-440.295279,-440.285115,-440.284171,-440.332918,34.474,-1881.6641751251,-1893.060993583,-1904.322897606,-1748.778476722
gdb_75765,CC1(OC(=O)C1N)C#C,2.4821,1.32484,1.15653,3.2758,71.74,-0.2482,-0.0022,0.2461,1124.2793,0.121888,-437.870688,-437.861385,-437.860441,-437.904634,33.965,-1615.914741134,-1624.297633865,-1633.187553868,-1507.453575538
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_69418,CC12CC1C(CC#C)O2,4.66678,0.91211,0.86209,1.4724,81.59,-0.2349,0.0501,0.285,1393.1091,0.156958,-385.821849,-385.81284,-385.811896,-385.855669,34.259,-1870.2052332761,-1881.4395269031,-1892.108434921,-1742.1726894791
gdb_81141,CC1C2CC1(OC2)C#C,2.44642,1.67668,1.2319,1.9581,81.87,-0.2351,0.0327,0.2678,1074.0841,0.158947,-385.834366,-385.826213,-385.825268,-385.866622,32.575,-1878.059763429,-1889.8312047601,-1900.499485269,-1749.0457955561
gdb_111151,CCC1C2OC1C21CC1,3.94285,1.03569,0.9522,1.7765,84.11,-0.2318,0.0867,0.3184,1344.0143,0.181561,-387.000299,-386.991709,-386.990765,-387.033491,33.536,-1981.841594412,-1995.1159197981,-2006.970819826,-1840.0440131911
gdb_47581,N=C1OCCC2COC12,2.43335,1.86055,1.17056,4.4687,73.29,-0.2526,0.0033,0.2558,1046.1947,0.150158,-439.07469,-439.067201,-439.066257,-439.107139,28.663,-1743.585212238,-1754.883511783,-1764.959423796,-1620.8137038971
gdb_83098,CC1C2CC=CN2C1=O,2.5553,1.74044,1.23736,3.3636,77.25,-0.2163,0.0002,0.2165,1039.2593,0.14908,-401.974415,-401.966597,-401.965652,-402.006969,29.822,-1817.3376000261,-1828.4300766191,-1838.505361123,-1694.8880038021
gdb_66330,CC1(OCCC=C1)C#N,2.53243,1.40618,1.31282,3.9343,78.02,-0.2695,-0.0082,0.2613,1084.3232,0.147889,-401.971229,-401.962804,-401.96186,-402.004057,32.084,-1815.3383563521,-1826.049934982,-1836.125846995,-1693.060697594
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_131677,OCC1=CN=NNC1=N,2.69167,1.49429,0.96658,2.249,72.91,-0.2339,-0.0652,0.1687,1134.7674,0.113824,-450.098029,-450.090046,-450.089102,-450.130833,29.341,-1449.09398352,-1457.415380369,-1465.712304367,-1345.933386447
gdb_94159,CC1(CCC1[NH3+])C([O-])=O,2.24523,1.47563,1.19682,5.4951,74.62,-0.2467,0.0246,0.2713,1133.3395,0.17146,-440.311513,-440.302345,-440.301401,-440.345046,35.128,-1891.8511562311,-1903.8729736531,-1915.134877676,-1756.3889058741
gdb_132164,c1c(c(=O)nc([nH]1)F)N,3.36943,1.38129,0.98054,6.5602,64.7,-0.2112,-0.0217,0.1896,1075.0551,0.090662,-494.092965,-494.085638,-494.084694,-494.124673,28.178,-1361.627386537,-1368.583323802,-1375.6942557901,-1271.28930837
gdb_73277,CC12COC1COCO2,2.37929,1.80909,1.37488,2.5338,70.65,-0.2515,0.0687,0.3202,1008.717,0.159913,-460.14405,-460.136134,-460.135189,-460.176391,30.56,-1799.0375550591,-1810.9564610051,-1821.624741514,-1669.5648781071
gdb_124992,Cc1cnoc1CCO,2.98715,1.01062,0.79674,2.7855,75.09,-0.2437,-0.0051,0.2386,1420.9892,0.146841,-439.084341,-439.074981,-439.074037,-439.119822,32.689,-1749.6413015971,-1759.765531803,-1769.841443816,-1628.7724005441
gdb_6363,C(C(=O)NC(=O)N)O,5.69697,1.07411,0.91695,5.9599,56.52,-0.2653,-0.0172,0.2481,1179.607,0.1063,-453.054346,-453.045792,-453.044848,-453.088295,29.797,-1349.729815897,-1356.803724854,-1364.508280356,-1256.519001528
gdb_70856,OC12CC3(O)C4C1C2C34,3.60652,1.58644,1.32986,2.3975,69.85,-0.2127,0.0673,0.28,955.0819,0.135978,-421.764488,-421.757386,-421.756442,-421.795281,30.046,-1697.877456678,-1708.530676971,-1718.013592979,-1581.060381238
gdb_6040,CCC(C)(C)C(=O)N,2.85357,1.47891,1.34887,3.3182,74.52,-0.2376,0.0373,0.2749,1069.3029,0.186481,-366.310682,-366.300388,-366.299444,-366.345932,37.44,-1931.5109800491,-1943.7147750811,-1955.570302618,-1793.1383429501
gdb_8947,CCC(C)C(C)CO,3.65085,1.04591,0.86664,1.3036,81.8,-0.2617,0.0793,0.341,1410.9719,0.221258,-351.410262,-351.39935,-351.398406,-351.446793,39.176,-2142.259877699,-2156.7421579101,-2170.376673462,-1984.9427438901
gdb_89789,CN1CC2(CO2)C1C=O,1.94984,1.68807,1.01324,3.6598,73.86,-0.2307,-0.0307,0.2001,1188.6329,0.144916,-439.036472,-439.027474,-439.02653,-439.070771,32.323,-1719.603073276,-1729.95446174,-1740.030373753,-1597.992456585
gdb_91702,CC1CC2CC1C=CC2,2.45168,1.66237,1.46354,0.2459,89.0,-0.2328,0.0269,0.2597,1064.1162,0.209908,-351.190805,-351.183109,-351.182165,-351.222443,32.367,-2237.7190568151,-2253.3321082441,-2266.373000282,-2081.8313885081
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_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_132914,c1c(c(coc1=O)F)N,3.2017,1.37148,0.96043,5.4396,65.97,-0.2223,-0.0415,0.1809,1094.1306,0.088919,-497.903955,-497.89641,-497.895466,-497.935884,28.758,-1403.8970202861,-1410.716788098,-1417.827720086,-1314.057811774
gdb_38108,C1C2C=CC3OC12C=C3,2.68056,2.29974,1.69586,1.5417,77.03,-0.2082,0.0042,0.2124,847.8182,0.138076,-384.645762,-384.639486,-384.638542,-384.675815,27.245,-1760.051675907,-1771.223846143,-1780.706762151,-1643.0262674791
gdb_94659,CC1OCC1OCC=O,3.87085,0.77079,0.68668,1.7812,72.99,-0.2548,-0.0344,0.2204,1616.0281,0.155666,-460.13711,-460.127183,-460.126239,-460.173989,33.691,-1794.6826425991,-1805.3396279461,-1816.008535964,-1668.0576014891
gdb_82520,CN1C2CC3(C)OC3C12,3.24636,1.42256,1.32722,1.9691,78.21,-0.2129,0.0663,0.2792,1068.2741,0.170541,-403.106194,-403.097811,-403.096867,-403.138811,32.657,-1899.6874886231,-1912.202528119,-1923.464432142,-1763.906463694
gdb_88053,OC1CC11OCC1C#N,2.51034,1.35665,1.1294,3.5359,69.26,-0.254,0.008,0.262,1111.4496,0.123268,-437.848883,-437.840509,-437.839565,-437.882227,30.825,-1602.2319073891,-1611.197755981,-1620.087675984,-1493.392981375
gdb_65287,CC1(NC11CCC1)C#N,2.57579,1.37227,1.11518,3.1721,81.01,-0.2598,0.016,0.2758,1165.3601,0.158997,-382.057145,-382.048213,-382.047269,-382.09079,33.406,-1856.980481101,-1868.262465412,-1878.93137343,-1728.4779330631
gdb_44546,O=C1CC2C3NC3C2C1,3.15509,1.50785,1.4452,4.374,74.53,-0.227,0.0009,0.2279,974.6224,0.149568,-401.933606,-401.926577,-401.925633,-401.965207,28.48,-1791.729585245,-1803.3171664391,-1813.393078452,-1668.681972944
gdb_43453,N=C1NC(=O)OC11CC1,2.91739,1.5758,1.11402,2.2384,68.74,-0.2638,-0.0073,0.2565,1045.5304,0.113892,-453.99691,-453.989506,-453.988562,-454.028922,28.426,-1546.516010788,-1555.201362857,-1563.498286855,-1443.218616753
gdb_130972,c1c([nH]nn1)NCC=O,7.3499,0.70178,0.64814,3.6457,69.08,-0.2302,-0.0487,0.1815,1590.9024,0.112867,-450.112138,-450.103759,-450.102815,-450.146645,29.064,-1457.9475080011,-1466.0204112861,-1474.317335284,-1355.855558755
gdb_93051,OC1CC=CC2OCC12,2.55029,1.82794,1.36365,2.2393,75.37,-0.2464,0.0012,0.2476,990.6212,0.161412,-423.01539,-423.007779,-423.006835,-423.047463,30.243,-1854.9780998821,-1867.0890235821,-1877.7579316,-1725.5932741901
gdb_40373,C1CC1C12NC1C1NC21,3.54268,1.28198,1.15957,2.9299,79.44,-0.1947,0.0701,0.2648,1124.6716,0.159838,-381.938499,-381.930892,-381.929948,-381.970817,30.741,-1782.529048287,-1794.642482023,-1805.311390041,-1653.193795806
gdb_99389,COC(=O)CNCC=O,4.73113,0.62936,0.59391,4.063,70.25,-0.2437,-0.0241,0.2196,1840.4347,0.144622,-476.245277,-476.234817,-476.233873,-476.282951,34.501,-1713.954237258,-1723.387580055,-1733.463492068,-1594.2054397701
gdb_104290,OCC1(O)CCC1C=O,2.13694,1.4075,1.124,1.5107,72.06,-0.2437,-0.0232,0.2205,1167.1815,0.157125,-460.154037,-460.144535,-460.14359,-460.188606,34.896,-1805.3044874421,-1816.228164114,-1826.896444623,-1677.229900542
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_44322,O=C1OC2C3C4OC13C24,3.53553,1.96116,1.4939,4.7522,60.89,-0.2682,-0.0097,0.2585,818.4152,0.089832,-456.460476,-456.454826,-456.453882,-456.490405,23.268,-1371.1165776351,-1379.1261025111,-1386.237034499,-1280.2432342911
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_93684,CC1COC(C)(C)C=C1,3.1389,1.14712,1.06314,1.0425,88.41,-0.2419,0.0222,0.2641,1299.6365,0.204898,-388.312569,-388.303,-388.302055,-388.346217,37.473,-2177.451209928,-2191.888309491,-2204.92857402,-2022.568811039
gdb_118202,COCC(C)CC(C)=O,4.12085,0.64534,0.6124,3.3781,84.01,-0.2445,-0.01,0.2345,1923.0834,0.201493,-425.445083,-425.433485,-425.432541,-425.483154,39.978,-2123.9290847911,-2137.0923410841,-2150.133233122,-1971.5661345371
gdb_48702,O=CC12CC1C1(CO1)C2,3.71315,1.15185,1.0111,1.9681,75.19,-0.2536,-0.0272,0.2264,1175.6352,0.134794,-421.786998,-421.779133,-421.778189,-421.819603,29.962,-1712.0026842681,-1722.177115194,-1731.660031202,-1596.322655136
gdb_78844,CC12C3C1N1C(C21)C3O,2.70849,1.81128,1.46594,2.0327,73.17,-0.2263,0.0677,0.294,955.34,0.148575,-401.8883,-401.880953,-401.880009,-401.919707,29.71,-1763.2996624911,-1774.687695823,-1784.763607836,-1640.1303134441
gdb_13270,C1CC(C1)C#CCO,7.74345,0.73367,0.71479,1.3679,78.98,-0.238,0.0354,0.2734,1598.7288,0.153214,-347.755779,-347.746899,-347.745955,-347.79093,31.037,-1732.5937645941,-1743.019826629,-1753.096366151,-1614.5235536811
gdb_127638,Cn1c(=O)c(ccn1)N,2.49591,1.87912,1.07959,2.555,77.49,-0.2053,-0.0301,0.1752,1062.9399,0.126108,-434.119373,-434.111174,-434.11023,-434.152104,30.713,-1611.09170696,-1620.166742118,-1629.056662121,-1501.507927763
gdb_45212,O=C1CC2CC3CC1N23,2.92494,1.83685,1.4204,2.359,73.69,-0.2217,-0.0244,0.1973,940.4841,0.15021,-401.938338,-401.931601,-401.930657,-401.969612,27.39,-1794.6989578331,-1806.469771655,-1816.545683668,-1671.4461500891
gdb_72802,CC12CCC1C(=O)C=C2,2.67291,1.55684,1.28155,3.6488,81.51,-0.2312,-0.0429,0.1882,1061.3891,0.160082,-385.922251,-385.914246,-385.913301,-385.95482,31.181,-1933.2083918941,-1945.0727045571,-1955.740985066,-1804.3908343381
gdb_128617,COC1=NC(=N)C=NO1,3.03446,1.44254,0.98381,2.8201,68.94,-0.2601,-0.06,0.2001,1125.1224,0.101298,-469.9863,-469.978517,-469.977573,-470.019095,27.833,-1391.2539689541,-1398.8123148591,-1406.516242852,-1294.825288433
gdb_28752,c1c([nH]c(n1)CC=O)O,3.35391,1.17631,0.87848,0.4663,68.81,-0.1961,-0.0377,0.1584,1234.9072,0.112427,-453.990982,-453.982687,-453.981743,-454.024871,29.84,-1542.796137436,-1550.9223789861,-1559.219302984,-1440.676577794
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_79795,OC1C2C3OC4C3C1C24,3.74159,1.70885,1.5828,1.9624,69.47,-0.2377,0.0694,0.3072,871.7868,0.138486,-421.761034,-421.754899,-421.753955,-421.791291,26.041,-1695.7100405921,-1706.970062088,-1716.452978096,-1578.5566203281
gdb_61223,CC1(CN1)C(O)CC#C,3.17825,0.98152,0.85454,2.5012,81.24,-0.2448,0.0544,0.2992,1407.0022,0.168164,-403.08577,-403.075594,-403.074649,-403.121071,37.788,-1886.871244807,-1898.2611606661,-1909.52243718,-1752.774454034
gdb_18111,C1OC2CC=CC2O1,3.70333,2.33684,1.76955,1.6497,64.18,-0.2505,0.0093,0.2598,761.3918,0.13335,-383.751348,-383.745158,-383.744214,-383.781903,23.97,-1593.4800393661,-1603.816367614,-1612.706915126,-1485.640735189
gdb_102268,[NH3+]CC(CC([O-])=O)C#N,2.18108,1.16323,0.79335,6.5731,69.6,-0.2573,0.0095,0.2668,1369.5667,0.13652,-455.19061,-455.181373,-455.180428,-455.225456,32.791,-1667.7218841741,-1677.0341177341,-1686.5164062331,-1552.8318888731
gdb_73815,CC1=C(C2(CC1)CC2)C,2.57103,1.42825,1.02284,0.216,94.33,-0.2042,0.037,0.2412,1267.4218,0.205518,-351.174364,-351.164866,-351.163922,-351.208289,36.605,-2227.4021813461,-2241.8844615571,-2254.925353595,-2072.949626122
gdb_93619,OC1CNC(C#C)C1=O,2.62322,1.38141,1.08918,2.0059,70.33,-0.2411,-0.042,0.1991,1118.5628,0.123349,-437.851491,-437.842937,-437.841992,-437.885095,31.955,-1603.8684508611,-1612.721347833,-1621.610640327,-1495.192677187
gdb_99359,C#CCCCC(=O)CO,6.75753,0.52408,0.49392,4.0823,79.01,-0.247,-0.0123,0.2348,2134.8433,0.154761,-423.001314,-422.990422,-422.989478,-423.039239,37.313,-1846.145283198,-1856.1973498691,-1866.866257887,-1720.432640174
gdb_64109,CC1(CCC(=C1)C#N)C,3.36573,1.00645,0.94027,4.6362,88.68,-0.2588,-0.0386,0.2203,1340.8829,0.170987,-366.058531,-366.0494,-366.048456,-366.092176,34.599,-2006.4543799191,-2018.5006701921,-2029.762574215,-1871.5744579141
gdb_20757,Cc1c(noc1C)C,3.26572,1.94914,1.24899,3.2531,71.45,-0.2373,0.005,0.2422,979.3325,0.140662,-363.886015,-363.877314,-363.87637,-363.919557,30.396,-1665.713855374,-1675.363061267,-1684.846604784,-1553.011356447
gdb_40474,C1CN1C12CC3C1CC23,3.53228,1.41092,1.26699,1.0989,84.05,-0.2299,0.0892,0.3191,1072.4808,0.172104,-365.903375,-365.896062,-365.895118,-365.935232,29.751,-1909.092593515,-1922.27969515,-1933.541599173,-1773.090685418
gdb_57638,CC(O)(CC1CC1)C#N,3.14718,0.92621,0.8839,3.4956,79.56,-0.286,0.0193,0.3052,1410.4023,0.168984,-403.149843,-403.139938,-403.138994,-403.184674,36.701,-1927.077628964,-1938.637599762,-1949.899503785,-1792.685908961
gdb_93774,CC1COC(C)=NC1C,2.33562,1.46536,1.10979,1.6253,83.53,-0.2374,0.0306,0.2679,1221.1846,0.194145,-404.384455,-404.374906,-404.373962,-404.418394,36.043,-2073.9561505581,-2087.516620048,-2099.964516081,-1925.633730755
gdb_18243,OCC1=CCC2CC12,4.43146,1.48658,1.21928,1.474,73.51,-0.2158,0.0329,0.2487,1010.1224,0.154693,-347.796684,-347.789138,-347.788194,-347.828544,28.853,-1758.2620202391,-1769.52517928,-1779.6017188019,-1638.126677207
gdb_116455,CCC1OCCOC1C,2.54797,1.2884,0.99648,0.2264,81.86,-0.2309,0.0861,0.317,1303.4053,0.206167,-425.434629,-425.425213,-425.424269,-425.468488,36.04,-2117.369105705,-2131.901586636,-2144.942478674,-1962.363087543
gdb_107592,CNC12CC1OCC2=O,2.68565,1.5671,1.13417,1.2603,72.13,-0.2148,-0.024,0.1908,1094.1995,0.147438,-439.07241,-439.06392,-439.062976,-439.105548,31.769,-1742.154491718,-1752.824654754,-1762.900566767,-1619.815337078
gdb_112489,CCC1CC(C#C)C1=O,3.46256,0.96814,0.8502,2.6467,83.45,-0.2371,-0.025,0.2121,1414.67,0.156724,-385.870779,-385.861189,-385.860245,-385.905728,35.085,-1900.9092486461,-1911.7789595441,-1922.447867562,-1773.5851625101
gdb_105972,CCC12C3C4C1C4(O)C23,4.12512,1.12401,1.11962,1.5024,78.88,-0.2151,0.0753,0.2904,1184.2393,0.157473,-385.778955,-385.770679,-385.769735,-385.811648,32.634,-1843.2888622301,-1854.9831199541,-1865.652027972,-1714.5491157901
gdb_129657,c1c(c(c(=O)on1)N)N,2.37646,1.90692,1.06116,6.2591,70.97,-0.2142,-0.0551,0.1591,1036.758,0.102225,-470.01739,-470.009617,-470.008673,-470.049387,29.754,-1410.763223764,-1418.327844759,-1426.031772752,-1313.833791061
gdb_37753,C1C2C3C=C4CCC13C24,3.29756,2.05435,1.70158,1.2488,84.29,-0.191,-0.0346,0.1564,863.4367,0.162095,-348.628061,-348.621953,-348.621009,-348.657896,27.301,-1885.277371947,-1898.3326966921,-1909.00160471,-1755.0002284571
gdb_26253,Cc1cnc(o1)N(C)C,3.77241,1.13541,0.89033,1.8504,81.78,-0.1856,0.0357,0.2213,1332.7442,0.158921,-419.245762,-419.236201,-419.235256,-419.280387,33.754,-1838.663493391,-1849.550147032,-1860.218427541,-1710.519880501
gdb_75041,CC1=CC=CCC=CC1,2.58634,1.44342,1.01586,0.44,94.53,-0.2035,-0.0187,0.1848,1234.3352,0.18393,-349.962321,-349.953647,-349.952703,-349.995671,33.683,-2094.685910373,-2107.9081525121,-2119.76305254,-1953.2434992461
gdb_88914,CC1CC1OC(=O)C#C,3.3097,0.94259,0.91359,1.8872,77.25,-0.2717,-0.042,0.2297,1360.3818,0.132962,-421.802753,-421.793359,-421.792415,-421.838095,33.59,-1721.8890885631,-1731.104058228,-1740.5869742361,-1607.926551564
gdb_52045,N=COCC1(CC1)C#N,2.67005,1.12967,0.90108,4.1878,75.63,-0.2695,0.0102,0.2796,1304.2513,0.135307,-418.001344,-417.992223,-417.991279,-418.036426,32.212,-1685.6316185431,-1695.017270656,-1704.500186664,-1571.145739038
gdb_24523,c1cc-2ccc[nH]c2c1,3.84521,1.65787,1.15842,3.2675,90.88,-0.1723,-0.0373,0.135,1002.3679,0.129166,-363.68117,-363.674918,-363.673974,-363.711437,26.445,-1770.342195998,-1780.640873706,-1789.530793709,-1660.084472135
gdb_43236,O=C1C=C(C#N)C2OC12,3.67939,1.26067,0.99005,2.0288,68.76,-0.2736,-0.1184,0.1552,1087.4476,0.077792,-435.491054,-435.484082,-435.483138,-435.522825,25.596,-1378.3762292561,-1384.6676344901,-1391.185570473,-1295.2921551291
gdb_47626,C1C=C(C(=O)CO1)C#N,2.98561,1.40293,0.97934,5.621,71.53,-0.2626,-0.0912,0.1713,1118.8365,0.101319,-436.715629,-436.707957,-436.707013,-436.748191,27.817,-1518.9564430171,-1526.5856974391,-1534.289625432,-1422.9977667371
gdb_82577,OC1C2CC3(CCO3)C12,3.19703,1.46856,1.2463,3.1677,74.73,-0.2414,0.0643,0.3058,1055.6902,0.159816,-422.974762,-422.966903,-422.965959,-423.00729,30.883,-1829.4836642301,-1841.438965698,-1852.107873716,-1700.3843551331
gdb_79923,CN1C2C=C(C)C1C2O,2.82469,1.35428,1.22089,1.9144,81.79,-0.1923,0.0222,0.2145,1143.515,0.16966,-403.085611,-403.076737,-403.075792,-403.118482,34.461,-1886.771470876,-1898.978403453,-1910.239679967,-1751.149833233
gdb_66545,CC12C3C1N1C3C2C1=O,3.09295,1.82036,1.4849,4.066,70.91,-0.2365,-0.0122,0.2243,906.8884,0.124807,-400.675488,-400.668694,-400.667749,-400.706555,27.118,-1630.100837097,-1640.0587774181,-1648.948069912,-1520.089096762
gdb_122528,CCN1CC1CCOC,3.08753,0.6944,0.60471,0.585,88.09,-0.2231,0.0858,0.3089,1943.0674,0.215459,-405.507503,-405.496574,-405.49563,-405.54461,38.715,-2150.827258076,-2165.2988706341,-2178.932758677,-1991.121825013
gdb_95634,CC1CCOC(=O)C1O,2.33981,1.60059,1.07495,3.421,71.58,-0.2576,0.0026,0.2602,1142.3873,0.159805,-460.205787,-460.197015,-460.196071,-460.239568,32.838,-1837.7780781921,-1849.1598364341,-1859.8287444521,-1709.2090142
gdb_103962,CCC1(C)CC2C(C)C12,2.17912,1.46827,1.10837,0.1664,92.34,-0.2454,0.0806,0.326,1268.6208,0.228288,-352.335332,-352.325374,-352.32443,-352.369665,38.872,-2328.068430144,-2344.0391617031,-2358.266045751,-2160.5009368201
gdb_56979,CC(C#N)C1CC2NC12,2.84675,1.24723,0.97865,4.2959,79.29,-0.2415,0.0435,0.285,1232.3555,0.160065,-382.043436,-382.034837,-382.033893,-382.076969,32.333,-1848.37796022,-1859.868905028,-1870.537813046,-1719.8051311741
gdb_131477,OC1CC1C1=CC=NN1,3.87186,1.1927,0.99093,4.3262,75.53,-0.218,0.029,0.247,1179.5469,0.138419,-418.00928,-418.001574,-418.00063,-418.041867,29.654,-1690.6115299671,-1700.885107315,-1710.368023323,-1574.5600155071
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_56455,CC(C#C)C(=O)CC#N,2.73083,1.01578,0.83439,5.5228,75.61,-0.2681,-0.0435,0.2246,1368.6024,0.120603,-400.744606,-400.734708,-400.733763,-400.780687,34.432,-1673.473004159,-1681.4831565441,-1690.372449038,-1566.6075939501
gdb_114559,OCC1CC2CC1(O)C2,2.60369,1.40006,1.10377,1.6983,77.83,-0.2553,0.0745,0.3298,1166.4464,0.1837,-424.21143,-424.202914,-424.201969,-424.244246,33.928,-1977.6523443281,-1990.9724778711,-2002.82675039,-1835.3627960511
gdb_94217,CC1CCC1(O)CC#C,3.14876,1.07318,0.9742,1.0096,84.54,-0.2517,0.0415,0.2933,1316.9181,0.179939,-387.054148,-387.044252,-387.043308,-387.088661,37.71,-2015.632326553,-2028.087125185,-2039.942025213,-1874.6636847211
gdb_75857,NC1C(=O)NC=C1C#N,3.39456,1.25448,0.94956,3.5072,72.7,-0.2427,-0.0575,0.1853,1142.138,0.102559,-432.91672,-432.908598,-432.907654,-432.949713,29.578,-1484.267745497,-1491.61399336,-1499.317921353,-1388.21933543
gdb_69720,OC12CC1C1C2OC1=O,4.0338,1.3434,1.23788,3.3925,63.85,-0.2571,0.0025,0.2596,992.8089,0.11238,-457.735253,-457.72813,-457.727186,-457.766684,27.994,-1543.1989982141,-1552.0613078211,-1560.3582318191,-1439.897211616
gdb_132454,NC1=CN=C(F)OC1=N,3.31326,1.42099,0.99537,1.909,67.01,-0.2091,-0.0411,0.168,1066.5574,0.090115,-494.066705,-494.05943,-494.058486,-494.098418,27.887,-1345.149000197,-1352.1375679301,-1359.2484999181,-1254.814059575
gdb_48487,O=CC1(COCO1)C#C,2.19481,1.62514,1.20298,2.3303,67.92,-0.2553,-0.0435,0.2118,1051.0618,0.11019,-457.721743,-457.713212,-457.712267,-457.755544,30.396,-1534.7213516241,-1542.700128559,-1550.996425048,-1432.906761356
gdb_25986,c1coc(n1)NC(=O)N,5.12524,1.01154,0.86222,4.4529,66.39,-0.2204,0.0063,0.2266,1259.921,0.102538,-470.067552,-470.059653,-470.058708,-470.10115,28.713,-1442.240330222,-1449.725885083,-1457.429185567,-1346.315539428
gdb_116588,CCN=C1CCC(=O)O1,3.65453,0.94866,0.79238,2.4764,76.99,-0.2604,-0.0085,0.2519,1456.3674,0.147276,-439.148943,-439.13997,-439.139026,-439.184674,31.721,-1790.179638015,-1800.5467142041,-1810.622626217,-1669.467614212
gdb_127514,Cn1c(cc(n1)O)C#C,3.35523,1.24795,0.91487,1.9839,79.59,-0.2185,-0.0195,0.1991,1203.3516,0.112313,-416.802253,-416.793678,-416.792734,-416.83585,31.352,-1561.042844138,-1568.994010677,-1577.290934675,-1458.99607554
gdb_54519,CC(=O)C12CC1OCC2,3.09702,1.33567,1.09159,3.0041,75.95,-0.2379,-0.0109,0.227,1147.7247,0.159161,-423.039399,-423.031004,-423.030059,-423.072636,31.958,-1870.0439634631,-1881.6629201071,-1892.331200616,-1741.3895582471
gdb_24133,c1coc(n1)CN2CC2,5.11259,1.00414,0.88542,2.1648,74.88,-0.2385,0.0014,0.2399,1296.045,0.137447,-418.0009,-417.993179,-417.992235,-418.034384,28.348,-1685.353004547,-1695.61716926,-1705.100085268,-1569.86436566
gdb_119120,CCOC1(CC1)C(=O)C,2.36213,1.23092,0.92885,2.4948,80.09,-0.2346,-0.0119,0.2228,1348.1417,0.179008,-424.232065,-424.22173,-424.220786,-424.268035,37.321,-1990.600992543,-2002.779687215,-2014.634587243,-1850.290607652
gdb_123677,C1C2OC1C1=NOC=C21,4.28555,1.59024,1.38976,3.4227,66.44,-0.257,-0.0121,0.2449,890.9846,0.10378,-436.614006,-436.60829,-436.607346,-436.644032,23.486,-1455.1870959101,-1464.043757936,-1471.747685929,-1357.637056806
gdb_88205,CC1OC11COCOC1,3.51218,1.21345,1.03483,3.2855,71.61,-0.25,0.081,0.331,1196.2904,0.159373,-460.141724,-460.133421,-460.132477,-460.174592,31.468,-1797.5779691251,-1809.254029088,-1819.922937106,-1668.435989416
gdb_23584,ON=C1C2CC3OC2C13,4.4659,1.25355,1.18912,0.644,71.84,-0.2432,0.0061,0.2492,1038.3,0.125643,-437.78875,-437.782025,-437.781081,-437.819866,27.269,-1564.497908692,-1574.498519625,-1583.388439628,-1454.260892626
gdb_114764,COC1CC2NC2C=C1,3.95765,1.08956,0.92238,2.3488,81.39,-0.2366,0.0107,0.2472,1301.7316,0.172268,-403.117683,-403.109308,-403.108364,-403.150867,32.101,-1906.8969395241,-1919.416999092,-1930.678903115,-1771.471712198
gdb_110775,CCC1C2NC(=O)NC12,2.68484,1.32321,1.15289,3.9028,74.5,-0.2286,0.0512,0.2798,1155.0938,0.16108,-419.243798,-419.23531,-419.234365,-419.277269,32.306,-1837.4310657151,-1848.9910365131,-1859.6593170221,-1708.563307439
gdb_95760,CC1CCOC(C)(C)O1,2.36821,1.426,1.14938,1.5103,81.96,-0.2522,0.0844,0.3366,1220.8617,0.204517,-425.452082,-425.442479,-425.441535,-425.485581,37.587,-2128.3210202821,-2142.73615703,-2155.777049068,-1973.0890988801
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_95656,OC1CCOC(=N)C1O,2.3972,1.58494,1.10902,1.625,69.35,-0.2653,0.0052,0.2705,1101.4212,0.148943,-476.23281,-476.224361,-476.223417,-476.265928,32.286,-1706.1310825551,-1716.826345951,-1726.902257964,-1583.523354063
gdb_130904,C#Cc1cc(no1)C=O,7.66404,0.87455,0.78498,5.0839,75.0,-0.2674,-0.0833,0.1841,1324.3763,0.075973,-435.447899,-435.440258,-435.439314,-435.480523,27.188,-1351.296078361,-1357.167680074,-1363.6856160571,-1268.747269411
gdb_48611,O=CC12CC(C1)C=CC2,3.42418,1.39632,1.20265,2.5723,80.01,-0.2411,-0.0244,0.2166,1066.1328,0.160612,-385.897915,-385.890356,-385.889412,-385.929991,30.091,-1917.9373328701,-1930.081514547,-1940.750422565,-1788.810413377
gdb_108818,CC1NC(CO)=NC1C,2.7868,1.15201,0.92463,3.7681,79.98,-0.2271,0.0253,0.2524,1340.5988,0.182995,-420.429299,-420.419788,-420.418844,-420.463552,35.731,-1953.4919928101,-1966.187127389,-1978.042027417,-1811.7439848
gdb_114121,CCC1CC2(CC12)OC,4.05055,0.88657,0.81863,0.8721,86.55,-0.239,0.0894,0.3283,1528.7143,0.20454,-388.255281,-388.245458,-388.244513,-388.290096,36.749,-2141.5024743361,-2155.7801866131,-2168.820451142,-1987.3523784501
gdb_48552,O=CC12C3NC1COC23,3.0013,1.48267,1.42789,2.3496,69.49,-0.2296,-0.0276,0.202,965.2994,0.125706,-437.842967,-437.835974,-437.835029,-437.874687,26.855,-1598.519564145,-1608.3520026661,-1617.24129516,-1488.661563515
gdb_125155,CC1=C(ON=N1)C1CO1,3.1039,1.40067,1.03496,3.4226,68.64,-0.2593,-0.0406,0.2187,1104.7689,0.111506,-453.90315,-453.895167,-453.894223,-453.936532,28.501,-1487.680766948,-1496.0027913061,-1504.2997153041,-1385.243060243
gdb_80866,CC1CC2OC1(C)C2O,2.18082,1.69253,1.44591,1.7334,77.61,-0.2422,0.0684,0.3106,1057.9358,0.182126,-424.219184,-424.21032,-424.209376,-424.251908,34.897,-1982.5180491141,-1995.6198095251,-2007.4747095531,-1840.170770009
gdb_133634,C1CC1NCC(F)(F)F,3.6887,0.84105,0.82109,2.7275,61.75,-0.2291,0.0707,0.2998,1413.1205,0.132295,-549.489683,-549.48081,-549.479866,-549.524593,32.282,-1577.299092292,-1586.8397391281,-1596.322655136,-1462.763012067
gdb_119757,CCNC1=CC(=O)OC1,4.80628,0.80414,0.69845,7.4886,78.67,-0.2245,-0.0064,0.218,1586.439,0.147833,-439.14267,-439.133632,-439.132688,-439.17725,32.447,-1786.2432740581,-1796.569562162,-1806.645474175,-1664.8089873961
gdb_55915,CC(=O)CC1CC2CC12,4.01945,0.91015,0.8273,2.3504,82.41,-0.2396,-0.0079,0.2317,1459.8944,0.18115,-387.084465,-387.07516,-387.074215,-387.119977,34.277,-2034.6565169061,-2047.482173357,-2059.336445876,-1894.314756565
gdb_10617,OCC1(CO)CC1O,2.95089,1.57996,1.24447,3.3604,64.44,-0.2454,0.0565,0.3019,1011.4445,0.152419,-422.043078,-422.034108,-422.033163,-422.076302,33.113,-1639.524767259,-1649.8930984661,-1659.969010479,-1519.733299159
gdb_55566,CC(=O)NC(=N)CC#N,4.09005,0.87451,0.72686,4.6664,73.27,-0.2739,-0.0292,0.2447,1480.8855,0.123173,-434.126927,-434.117294,-434.11635,-434.162957,32.918,-1615.831909946,-1624.007097198,-1632.897017201,-1508.31828294
gdb_87006,CN1CC(C1)OCC=O,6.07311,0.61412,0.59814,2.2613,78.0,-0.2212,-0.0303,0.1909,1865.5665,0.167948,-440.249736,-440.239847,-440.238902,-440.286127,34.265,-1853.085532738,-1864.654916171,-1875.916192685,-1719.416703103
gdb_4254,N=C1OC(=O)OC=N1,4.16569,2.14072,1.41405,1.5438,52.04,-0.3025,-0.0744,0.2281,767.6896,0.061291,-450.648187,-450.642158,-450.641214,-450.679023,21.307,-1095.546627794,-1100.650786,-1105.983357482,-1027.124301452
gdb_22194,CCCC(=NO)CC#N,1.64389,1.16617,0.69375,3.4519,79.48,-0.2637,-0.0042,0.2595,1596.0334,0.156683,-419.190551,-419.18018,-419.179236,-419.227085,36.406,-1804.0180939921,-1814.3964653431,-1825.065373361,-1677.0723957831
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_121545,C1CC1C#CCCCO,7.17857,0.43554,0.4253,1.3007,91.24,-0.2265,0.0544,0.2808,2567.1323,0.181064,-387.047227,-387.036629,-387.035685,-387.085075,36.951,-2011.2893367641,-2023.3036240781,-2035.158524106,-1872.413437447
gdb_61670,OC(CC1CCO1)C#C,3.88081,0.80492,0.76423,2.7136,78.19,-0.2442,0.0316,0.2758,1539.3559,0.157158,-422.964721,-422.955047,-422.954103,-423.000183,34.824,-1823.1828463611,-1833.9992189941,-1844.668127012,-1695.9246486701
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_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_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_130920,O=CC1CC2=CC=NN12,4.50811,1.19684,1.01702,1.8488,72.5,-0.245,-0.0462,0.1988,1119.215,0.113723,-416.792907,-416.785497,-416.784553,-416.826019,26.604,-1555.1781450241,-1563.8603595481,-1572.157283546,-1452.8270345611
gdb_96712,CN=C(C#N)OC1CC1,3.01106,1.02401,0.81354,3.2753,78.3,-0.2701,-0.0482,0.2219,1410.9247,0.134089,-417.996457,-417.987076,-417.986132,-418.031652,32.865,-1682.5649820601,-1691.787481833,-1701.270397841,-1568.150011072
gdb_7089,CCNC(=O)C#CC,5.29303,0.84253,0.77266,3.9165,77.36,-0.2463,-0.0129,0.2333,1517.2831,0.140048,-363.876066,-363.866071,-363.865127,-363.914395,32.87,-1659.470768333,-1668.30797758,-1677.791521097,-1549.772154989
gdb_93934,CC1COC(O1)C(N)=O,3.2008,1.15266,1.00779,4.4428,68.41,-0.2344,0.02,0.2544,1229.1309,0.147425,-476.25784,-476.248828,-476.247884,-476.292592,32.775,-1721.8376328251,-1732.1796086541,-1742.2555206671,-1600.2552540391
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_2575,CCC1(CC1)OC,2.95335,2.59702,1.72882,1.0756,67.36,-0.2455,0.0848,0.3303,826.4594,0.169954,-310.899911,-310.891559,-310.890614,-310.932271,30.512,-1726.543322816,-1738.188634838,-1748.858170365,-1602.4778909171
gdb_121403,CCOC1COCCO1,4.22558,0.88465,0.77148,1.1445,76.65,-0.2362,0.0946,0.3308,1527.946,0.182582,-461.358053,-461.348893,-461.347949,-461.392662,33.666,-1932.9837436721,-1945.89913391,-1957.7540339381,-1791.56329536
gdb_83970,CC1C2CCCN2C1=O,2.34479,1.75573,1.27813,3.5373,78.38,-0.2362,0.0154,0.2516,1064.8551,0.173385,-403.185863,-403.177756,-403.176812,-403.218574,31.14,-1949.680503144,-1962.3687351241,-1973.630639147,-1813.9584640611
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_41980,C1OC2C3OCCC1C23,2.49665,2.07906,1.64013,2.2343,72.82,-0.2132,0.0753,0.2885,904.3236,0.163144,-423.00731,-423.000675,-422.999731,-423.038083,27.605,-1849.9078271621,-1862.6311996461,-1873.300107664,-1719.70723977
gdb_113315,CCC1CC1(OC)C#N,2.58108,1.06835,0.87495,3.7646,81.51,-0.2706,0.0204,0.291,1414.8502,0.168782,-403.142753,-403.132602,-403.131658,-403.178134,36.237,-1922.6285901541,-1934.0341937381,-1945.296097761,-1788.5820001011
gdb_56877,OC(C#N)C1CC(=N)O1,3.39532,1.04481,0.84604,2.895,67.72,-0.2805,-0.0082,0.2724,1290.7122,0.111763,-453.943222,-453.93462,-453.933676,-453.977282,30.704,-1512.8263075961,-1520.759903883,-1529.056827881,-1410.814051993
gdb_33009,CCOc1cnccn1,5.18435,0.9624,0.82002,1.7792,79.5,-0.2394,-0.0405,0.1989,1383.1362,0.137485,-418.061982,-418.053953,-418.053009,-418.095236,29.329,-1723.682509285,-1733.753401226,-1743.236317234,-1608.049543328
gdb_62835,CC1(C)C2OC11COC21,2.59703,1.81849,1.46958,0.8714,76.0,-0.2422,0.0227,0.2649,974.729,0.156442,-422.852165,-422.843991,-422.843047,-422.884106,32.824,-1752.5529433571,-1764.3105794901,-1774.9794875081,-1623.085286477
gdb_10473,CC#CC1(CC1)C#C,3.2974,1.27364,0.99622,0.9147,81.26,-0.227,0.0351,0.2621,1200.9999,0.127562,-309.397361,-309.388319,-309.387375,-309.432264,32.09,-1644.701716509,-1653.2496441071,-1662.140191619,-1540.102868808
gdb_87552,OC1CC11C2OC2C1=O,2.63887,1.58102,1.17201,3.3301,66.86,-0.2428,-0.0298,0.213,1030.1345,0.110557,-457.703801,-457.69591,-457.694966,-457.736386,29.467,-1523.4625851461,-1531.842967841,-1540.139891839,-1420.884943934
gdb_6128,CC1(CN(C1=O)C)C,3.08804,1.66925,1.44358,3.4078,73.61,-0.2395,0.0416,0.2811,989.7983,0.164101,-365.098349,-365.089176,-365.088231,-365.13183,32.702,-1798.612731466,-1809.7428585991,-1820.411766617,-1672.500992718
gdb_8381,CC1CC11CC(C)O1,4.13128,1.35548,1.2398,1.525,75.89,-0.2194,0.0867,0.3061,1089.3495,0.175593,-348.98322,-348.974656,-348.973711,-349.01637,32.232,-1874.9724191491,-1887.373879516,-1898.635783539,-1742.2756009551
gdb_42980,O=C1C2CN2CC11CC1,2.7805,1.6972,1.28052,2.3913,76.31,-0.2404,-0.0216,0.2188,1013.4412,0.149013,-401.937711,-401.930257,-401.929312,-401.969625,29.483,-1794.30550969,-1805.626399559,-1815.701684063,-1671.454307706
gdb_105735,OCC1(OCC=C1)C#N,2.30059,1.53168,1.21655,5.4599,70.6,-0.2667,-0.0198,0.2469,1069.3003,0.123831,-437.888129,-437.879681,-437.878737,-437.921517,30.846,-1626.8591256031,-1635.778538529,-1644.668458532,-1518.047809985
gdb_61682,CN(CC1CCO1)C=O,4.36345,0.81898,0.73929,4.9102,78.01,-0.2366,0.0317,0.2684,1543.9107,0.17038,-440.287496,-440.277828,-440.276884,-440.323568,33.546,-1876.780272578,-1888.4883355001,-1899.750239523,-1742.9112675721
gdb_127463,Cn1c(nc(n1)CO)N,3.48485,1.12896,0.87899,5.0588,71.66,-0.2264,0.0228,0.2492,1294.7575,0.137342,-451.35099,-451.341796,-451.340852,-451.385504,32.599,-1607.486667755,-1616.825256693,-1626.308172701,-1492.0281493
gdb_87382,CC1OC11C(C)NC1=O,2.21473,1.57562,1.07277,4.4362,73.51,-0.2429,0.0145,0.2573,1158.6853,0.145767,-439.090691,-439.081506,-439.080562,-439.124646,33.575,-1753.6259837471,-1763.860028028,-1773.935940041,-1631.7995039601
gdb_129819,NC1=CC(=NN1)C1CN1,5.74034,0.94056,0.85882,4.8888,76.74,-0.2061,0.0265,0.2327,1332.1946,0.139056,-414.178118,-414.169863,-414.168919,-414.21141,30.803,-1635.68378467,-1645.612232068,-1655.095148076,-1519.714473889
gdb_116742,COC=NCC(=O)C=O,5.31138,0.64031,0.59779,3.4413,72.17,-0.245,-0.096,0.149,1801.872,0.119765,-475.022247,-475.012004,-475.01106,-475.060705,33.005,-1574.343524902,-1582.135931664,-1591.025851667,-1468.457656242
gdb_617,CCC1CC1C,6.69746,2.14548,1.86009,0.117,64.01,-0.263,0.094,0.357,743.8195,0.165775,-235.694798,-235.687424,-235.686479,-235.72575,26.871,-1638.35697301,-1649.72743609,-1659.804603121,-1522.791150516
gdb_22754,CC1C(CC1=NO)C#C,3.0175,1.0117,0.80236,0.3193,83.67,-0.2464,0.0041,0.2505,1407.3455,0.144716,-401.867289,-401.857726,-401.856782,-401.901844,35.351,-1750.1150708921,-1760.1125442801,-1770.188456293,-1628.921120177
gdb_106955,OCC12COC(=O)C1O2,4.33366,1.11953,0.99701,3.5913,61.09,-0.2682,-0.0175,0.2508,1146.8246,0.112363,-494.908108,-494.900262,-494.899318,-494.941001,28.734,-1514.9912136461,-1523.399206737,-1531.696130735,-1412.3508215341
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_26585,Cc1c(c(=O)ocn1)N,2.43461,1.86644,1.06446,2.8314,73.23,-0.2145,-0.0475,0.167,1059.8718,0.113189,-454.014673,-454.006594,-454.00565,-454.047325,30.101,-1557.6624531551,-1565.924236649,-1574.221160647,-1454.76666488
gdb_45402,O=C1OC2CCC12C#C,2.25549,1.77177,1.25177,4.022,71.73,-0.2632,-0.0022,0.261,1014.9034,0.111901,-420.601901,-420.594188,-420.593244,-420.634235,29.166,-1596.1952708091,-1604.687977615,-1612.984901613,-1493.71614851
gdb_6719,CC(O)CCNC=O,4.41271,0.89772,0.7997,3.6886,69.1,-0.2487,0.0322,0.2808,1426.7324,0.163952,-402.228349,-402.218602,-402.217658,-402.263866,34.002,-1743.513048703,-1754.282358161,-1764.951893688,-1618.422894607
gdb_132725,c1c(ncc(n1)F)C#N,6.03786,1.02362,0.87524,2.9366,67.39,-0.2927,-0.0907,0.202,1155.4125,0.067165,-455.749659,-455.743049,-455.742105,-455.781111,24.056,-1283.21825446,-1288.847637699,-1294.772577677,-1206.346519433
gdb_119135,[NH3+]CCC1(CN1)C([O-])=O,2.25593,1.45155,1.00009,7.6911,71.95,-0.2368,0.0274,0.2642,1208.7128,0.160368,-456.347043,-456.338121,-456.337177,-456.381084,33.415,-1765.542379657,-1776.8293840401,-1787.4982920581,-1636.7762778391
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_45758,O=C1NC=NC1C1CC1,3.03895,1.37875,1.00191,2.2246,73.55,-0.242,-0.0166,0.2254,1157.3066,0.137481,-418.040174,-418.032272,-418.031328,-418.07338,29.518,-1709.997793013,-1720.148378597,-1729.631294605,-1594.334706624
gdb_91253,CC1CC2OC(=O)C=C12,3.85065,1.22576,1.02191,5.3571,76.07,-0.2642,-0.043,0.2212,1162.4604,0.136725,-421.850216,-421.842689,-421.841745,-421.882248,29.141,-1751.6725482301,-1762.059077198,-1771.5419932061,-1635.632956441
gdb_130230,NC1=NOC(=N)C(=N)O1,3.11488,1.54529,1.03699,4.7334,66.38,-0.2433,-0.0557,0.1876,1053.5047,0.089198,-486.033837,-486.026058,-486.025114,-486.066979,28.612,-1272.479692943,-1279.151368631,-1286.262300619,-1182.646132012
gdb_88194,CC1CC11CCCCO1,3.199,1.20259,1.03326,1.1345,86.15,-0.2361,0.0879,0.324,1279.1861,0.207066,-388.296923,-388.288178,-388.287234,-388.329853,34.88,-2167.6332041141,-2182.5873710931,-2195.628263131,-2012.3002537631
gdb_86493,CC1CC(O1)(C=O)C=O,2.61718,1.31764,1.0382,3.4185,69.55,-0.2493,-0.0506,0.1988,1177.6819,0.132053,-458.96071,-458.951319,-458.950375,-458.995854,32.672,-1684.3326749131,-1693.548899596,-1703.0318156041,-1569.98986746
gdb_80633,CC1C2CN(C2)C1C#N,2.66902,1.63583,1.27093,4.7099,78.47,-0.2481,0.0211,0.2691,1039.68,0.161758,-382.049657,-382.04195,-382.041006,-382.081652,30.401,-1852.2816937091,-1864.332376545,-1875.001284563,-1722.7437558211
gdb_31795,Cc1ccc(nc1)CO,4.83372,0.97469,0.81938,0.7144,83.01,-0.2378,-0.0172,0.2207,1391.2541,0.148296,-402.010931,-402.00204,-402.001095,-402.045561,31.912,-1840.2517186701,-1850.6708781061,-1860.74616261,-1719.1048311301
gdb_49220,O=CC1=CNC(C1)C#N,3.37711,1.04848,0.91372,4.7563,76.53,-0.2337,-0.0503,0.1834,1245.9965,0.113765,-416.841488,-416.833444,-416.832499,-416.874795,28.988,-1585.6631597531,-1593.947533571,-1602.24383006,-1483.434413545
gdb_42529,C1CC12C(=O)C3(O2)CC3,3.21569,1.3414,1.1156,1.4337,76.17,-0.2377,-0.0278,0.21,1125.8337,0.134043,-421.793486,-421.785375,-421.784431,-421.826271,30.914,-1716.07396266,-1726.0940263721,-1735.57694238,-1600.5068851481
gdb_36396,C#CCC1CC2(CO2)C1,5.05527,0.79127,0.73994,1.613,81.88,-0.26,0.0483,0.3083,1531.0247,0.157374,-385.824801,-385.815921,-385.814977,-385.858938,33.593,-1872.057639844,-1883.3728821321,-1894.04179015,-1744.2240164001
gdb_101475,CCC(C)C1CCOC1,3.27891,0.89418,0.74388,1.6037,88.5,-0.2437,0.0787,0.3224,1618.1131,0.229479,-389.505526,-389.49527,-389.494326,-389.541504,37.8,-2298.190844127,-2313.9739504951,-2328.200834543,-2131.399579436
gdb_123496,c1cc2cnnn2nc1,4.14807,1.77874,1.24491,5.9366,74.01,-0.2438,-0.0744,0.1694,902.2606,0.093628,-411.796889,-411.791245,-411.790301,-411.826855,22.537,-1397.1443959371,-1405.1570583581,-1412.267990346,-1305.8299137661
gdb_96978,CN=C1NC2CC2(C)O1,3.31896,1.26149,1.05132,3.1968,79.09,-0.2131,0.0571,0.2702,1207.5551,0.159047,-419.212096,-419.203248,-419.202303,-419.24562,33.211,-1817.537775397,-1828.871842955,-1839.540123464,-1688.703275098
gdb_124395,CC(C#C)C1=CON=N1,3.33654,1.19856,0.93394,3.2695,71.77,-0.2712,-0.0412,0.23,1200.1324,0.110844,-416.752676,-416.744326,-416.743382,-416.786281,30.356,-1529.9328304451,-1538.0251865091,-1546.322110507,-1427.891081919
gdb_21874,c1c(=O)nc(on1)O,4.07962,2.05789,1.36789,3.9905,51.6,-0.2688,-0.0814,0.1873,785.6154,0.060624,-450.597637,-450.591532,-450.590588,-450.628242,22.099,-1063.8260478441,-1068.882515366,-1074.215086848,-995.258766923
gdb_57270,CC(O)(C#N)C1(O)CC1,2.23992,1.42926,1.31212,3.9119,71.77,-0.2753,0.0173,0.2926,1088.8102,0.144381,-439.076557,-439.066803,-439.065859,-439.110626,36.654,-1744.756771541,-1754.6337632011,-1764.709675214,-1623.0018277801
gdb_96827,CN=C1OC(C)(C)C1C,2.43648,1.22211,1.01076,2.452,85.81,-0.2412,0.0362,0.2774,1334.4678,0.191385,-404.366953,-404.356359,-404.355414,-404.402421,38.46,-2062.97348804,-2075.878210625,-2088.325479149,-1915.610529498
gdb_83720,NC1C2OCC2OC1=O,2.62538,1.79531,1.27365,3.1485,63.63,-0.2435,0.0007,0.2442,975.3065,0.126277,-475.034803,-475.027393,-475.026449,-475.066918,28.052,-1582.2225279061,-1591.7926676651,-1600.682587668,-1472.356369659
gdb_108403,OCC12OCC1C2C#C,2.51131,1.36709,1.07557,0.6516,74.99,-0.2333,0.0443,0.2776,1154.3043,0.134048,-421.73716,-421.728411,-421.727467,-421.770761,32.705,-1680.7288907261,-1690.348603696,-1699.831519704,-1565.673860558
gdb_59384,CC(C)C1CN(C1)C=O,3.9723,0.81176,0.71459,4.4122,85.4,-0.2378,0.0282,0.266,1626.236,0.19319,-404.368889,-404.358767,-404.357823,-404.405126,36.143,-2064.1883454641,-2077.3892522971,-2089.83714833,-1917.3079413431
gdb_122610,OCCCC1CCC1=O,3.74862,0.71508,0.62821,3.2904,80.09,-0.2373,-0.0176,0.2197,1782.2149,0.180792,-424.232596,-424.222527,-424.221583,-424.268844,35.788,-1990.9341998221,-2003.2798118881,-2015.134711916,-1850.798262433
gdb_38379,C1C2COCOCC1O2,2.19495,2.09657,1.33974,3.313,70.76,-0.248,0.0626,0.3105,992.4869,0.161332,-460.125762,-460.118264,-460.11732,-460.157657,29.274,-1787.5616704671,-1799.742875175,-1810.411783193,-1657.809124501
gdb_71890,OC12CN3CC(O)(C1)C23,2.82402,1.72448,1.31508,3.4465,71.11,-0.2095,0.0658,0.2754,983.4048,0.147039,-439.01522,-439.007307,-439.006363,-439.047104,31.534,-1706.267252008,-1717.2994877371,-1727.3753997501,-1583.141201082
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_100984,COC(C)C1(O)CC1C,1.96231,1.46944,0.9865,1.5273,82.58,-0.2459,0.0752,0.3211,1316.1441,0.202329,-425.402811,-425.391839,-425.390895,-425.438802,40.36,-2097.403024343,-2110.9591012701,-2123.999993308,-1943.7348553691
gdb_48558,O=CC12C3CC4C1N4C23,3.71863,1.47589,1.36806,3.4051,73.3,-0.2384,-0.0235,0.2148,958.2912,0.125724,-400.703559,-400.696998,-400.696054,-400.734645,26.122,-1647.7156422361,-1657.819792154,-1666.709712157,-1537.7158245721
gdb_930,Cc1ccccc1,5.55639,2.51908,1.75211,0.325,69.91,-0.2361,0.0045,0.2407,716.7466,0.127387,-271.458576,-271.452298,-271.451354,-271.490149,23.31,-1586.962730892,-1596.355913113,-1604.654092129,-1489.401396626
gdb_86996,C1C(CN1CCC#N)O,6.32696,0.63199,0.61135,2.794,77.62,-0.2402,0.0336,0.2738,1769.4147,0.158928,-419.189672,-419.180378,-419.179434,-419.224783,33.398,-1803.466513581,-1814.520712125,-1825.189620143,-1675.6278700651
gdb_83609,OC1C2OCC2(O)C1=O,2.40102,1.76892,1.19014,1.0221,61.79,-0.2558,-0.0512,0.2046,1003.6062,0.110784,-494.860459,-494.852334,-494.851389,-494.89319,30.199,-1485.0910373051,-1493.323955385,-1501.620251874,-1382.3489887351
gdb_93870,CC1CCC(C)C1C#N,2.07951,1.54249,1.11106,3.9243,85.18,-0.3048,0.0313,0.3361,1218.0611,0.195088,-367.258738,-367.249199,-367.248255,-367.293033,35.684,-2131.7434543681,-2145.3108264571,-2157.75872249,-1983.9004514411
gdb_45814,O=C1OC=NC2CC2O1,3.10474,1.70811,1.18519,3.162,63.72,-0.264,-0.0243,0.2396,970.9989,0.101497,-473.832658,-473.82563,-473.824686,-473.864708,26.257,-1455.717341015,-1463.7500837241,-1471.454011717,-1359.181356455
gdb_419,CC1CCC1=O,4.70272,3.90423,2.33651,2.6766,53.75,-0.2374,-0.0163,0.2211,567.3641,0.118901,-270.447268,-270.440964,-270.44002,-270.477179,22.502,-1347.039057305,-1355.52611653,-1363.23192705,-1257.305897814
gdb_133141,CC1=C(F)C(=N)ON=N1,2.37457,1.86842,1.05247,2.2653,67.69,-0.2617,-0.0932,0.1685,1036.6963,0.086527,-493.98621,-493.978224,-493.977279,-494.019127,28.631,-1294.6376632421,-1301.1800720761,-1308.2903765551,-1205.0582434561
gdb_70673,CC12CC1CCC=CC2,2.35307,1.60008,1.20684,0.209,90.36,-0.2333,0.0263,0.2596,1156.1125,0.207761,-351.162051,-351.153576,-351.152632,-351.194419,34.634,-2219.6756630291,-2234.7998849471,-2247.840776985,-2064.246076292
gdb_100729,CCC(O)C(C)C(N)=O,2.74958,1.00646,0.78568,3.5235,79.08,-0.2365,0.0351,0.2716,1498.5082,0.192613,-441.53,-441.519239,-441.518295,-441.566287,39.741,-2028.6110952001,-2041.4103962731,-2053.858292306,-1881.506042857
gdb_48191,C(=O)C(C#N)(C#N)C#N,1.68248,1.52992,1.38772,2.4154,61.94,-0.3343,-0.1087,0.2256,1020.777,0.051213,-430.465393,-430.456646,-430.455702,-430.499584,28.683,-1201.741230882,-1205.141074644,-1210.473018617,-1133.1865001411
gdb_66296,CC1(NCCC1=O)C=O,2.44075,1.47471,1.22161,4.162,72.93,-0.2353,-0.0527,0.1826,1089.7273,0.14609,-439.112114,-439.103078,-439.102134,-439.146326,32.912,-1767.0691090541,-1777.396652176,-1787.472564189,-1645.40389908
gdb_88883,NC(=NC1CC1O)C#N,3.6885,0.99812,0.85957,5.9428,75.07,-0.2452,-0.0358,0.2094,1312.2167,0.1235,-434.049025,-434.039958,-434.039014,-434.083288,33.218,-1566.947703828,-1575.478061174,-1584.367981177,-1458.325268419
gdb_21781,c1(=O)c(=O)onno1,3.40092,2.58232,1.46781,1.1808,44.91,-0.3259,-0.1176,0.2083,716.3611,0.034056,-486.463105,-486.456886,-486.455942,-486.494201,21.261,-843.072774207,-846.279972706,-850.426552178,-787.928538305
gdb_23455,ON=C1CCC2C(O)C12,2.97132,1.24441,1.13974,0.7952,75.5,-0.2255,0.0138,0.2393,1137.3402,0.148081,-439.041376,-439.033093,-439.032149,-439.074182,32.074,-1722.6803774121,-1733.480434811,-1743.556346824,-1600.132889784
gdb_27598,C#Cc1ncnc(n1)N,3.77172,1.29872,0.96607,2.4318,76.8,-0.2564,-0.0588,0.1975,1124.4129,0.090541,-411.821118,-411.813233,-411.812289,-411.853968,28.417,-1412.348311498,-1418.95472625,-1426.065658238,-1322.843565283
gdb_33251,c1c(nco1)CCCO,6.08638,0.65596,0.59871,1.0888,73.32,-0.239,0.0081,0.247,1773.1497,0.148041,-439.111324,-439.102384,-439.10144,-439.146528,31.432,-1766.5733769441,-1776.9611609301,-1787.037072943,-1645.5306558981
gdb_114651,OCC1CC2CC1C2=O,2.86351,1.27706,1.12415,1.9327,74.92,-0.2329,-0.0027,0.2302,1148.7504,0.160435,-423.02473,-423.016618,-423.015673,-423.057568,31.23,-1860.839033942,-1872.635575633,-1883.303856142,-1731.934252635
gdb_80887,CC1C2CC1(O)C1CN21,2.51243,1.74569,1.45309,2.0925,77.78,-0.2243,0.0645,0.2889,1003.6495,0.172073,-403.086714,-403.078919,-403.077974,-403.118321,32.201,-1887.463613303,-1900.3476280911,-1911.608904605,-1751.048804284
gdb_120460,CCCN1CC(C)C1=O,3.1693,0.84864,0.75799,3.5389,85.24,-0.2372,0.0395,0.2767,1634.0648,0.193426,-404.385591,-404.375284,-404.37434,-404.421959,36.436,-2074.669000782,-2087.7538184501,-2100.201714483,-1927.8708003401
gdb_23494,ON=C1C2C3COC1C23,3.36642,1.48124,1.26208,2.1449,72.05,-0.2307,0.0131,0.2438,1000.2084,0.125394,-437.804783,-437.797736,-437.796792,-437.836261,27.871,-1574.558760489,-1584.357313524,-1593.247233527,-1464.548902681
gdb_67052,CC12C3CC1(C3)CC2=O,2.73722,1.70282,1.44484,2.613,81.07,-0.235,-0.0204,0.2147,985.403,0.158525,-385.792976,-385.78522,-385.784276,-385.824773,31.342,-1852.0871659191,-1864.1077283231,-1874.776636341,-1722.7851714151
gdb_127000,CCOc1cc(n[nH]1)N,3.7598,0.98458,0.83155,2.8998,75.35,-0.1919,0.0556,0.2475,1395.7885,0.148692,-435.280832,-435.271692,-435.270748,-435.315042,33.631,-1712.066062677,-1722.3277173541,-1732.403629367,-1590.039407519
gdb_89956,CC1NC2(COC12)C=O,2.79492,1.44683,1.11126,1.0618,73.37,-0.2376,-0.0448,0.1928,1115.2928,0.146928,-439.046656,-439.038323,-439.037379,-439.079667,31.17,-1725.993624932,-1736.762306881,-1746.838218894,-1603.574776649
gdb_23601,ON=C1CC2C3OC3C12,3.91188,1.22791,1.16386,2.07,71.96,-0.2421,0.0033,0.2454,1073.2548,0.123648,-437.772727,-437.765419,-437.764474,-437.804584,28.737,-1554.443331985,-1564.0781051711,-1572.967397665,-1444.671300088
gdb_54033,C1CC1N(C=O)C(=N)N,2.26899,1.54838,0.96334,1.0546,75.02,-0.246,-0.0109,0.235,1198.5486,0.148526,-435.27774,-435.268855,-435.267911,-435.311831,33.177,-1710.125804849,-1720.547474321,-1730.623386334,-1588.02447612
gdb_106855,COC12CC1(CC2)C#C,2.52224,1.35235,1.05508,1.7296,84.77,-0.2288,0.041,0.2698,1211.5919,0.157062,-385.818546,-385.809361,-385.808417,-385.852529,34.526,-1868.1325710491,-1879.2564230921,-1889.92533111,-1740.2023112191
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_17854,C1CC2(O1)C1COC21,5.19619,1.63054,1.53385,1.4221,64.31,-0.2155,0.0578,0.2734,858.9989,0.130705,-383.66041,-383.653681,-383.652736,-383.691569,25.465,-1536.4156259241,-1546.413726821,-1555.303646824,-1428.955337183
gdb_78651,CC1C2C3N1C(=O)C23O,2.96896,1.58773,1.20248,3.1751,69.04,-0.2446,-0.0012,0.2434,1027.8786,0.123213,-437.831524,-437.823737,-437.822793,-437.863547,30.044,-1591.338978658,-1600.673175033,-1609.563095036,-1481.671113255
gdb_17582,CC12CC1(O)C1CC21,2.72271,2.39634,1.8456,1.2294,71.56,-0.2418,0.0792,0.3211,822.4802,0.153514,-347.759464,-347.751935,-347.750991,-347.790581,29.865,-1734.906135259,-1746.1799619531,-1756.256501475,-1614.30455304
gdb_88019,OC1CC11COC11CC1,2.91357,1.29292,1.13192,2.8492,76.1,-0.221,0.072,0.293,1152.7309,0.157581,-422.962554,-422.953955,-422.953011,-422.995778,33.139,-1821.8230343581,-1833.3139791661,-1843.982887184,-1693.160471525
gdb_48145,C(=O)C(=N)NC(=N)C#N,4.16171,0.91563,0.76774,0.9809,70.79,-0.2774,-0.0938,0.1836,1356.3036,0.088842,-448.941487,-448.932812,-448.931868,-448.976091,29.8,-1351.205089556,-1357.315144689,-1364.426076677,-1262.544970455
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_88852,CN1CC1C1CCC=C1,3.65891,1.02396,0.87103,1.2691,88.8,-0.2181,0.0242,0.2424,1396.1489,0.195083,-367.190794,-367.181904,-367.18096,-367.224838,33.812,-2089.107982872,-2103.082608302,-2115.530504335,-1941.107475186
gdb_49624,O=CC1C2OC3(CC3)C12,3.35348,1.22748,1.06786,3.452,74.19,-0.2353,-0.0203,0.215,1146.7105,0.134339,-421.768311,-421.760428,-421.759484,-421.800971,30.122,-1700.276423585,-1710.4395593491,-1719.922475357,-1584.6309074481
gdb_108162,OCC12CN=C3CC1N23,3.63152,1.49237,1.23923,2.4874,72.6,-0.2398,-0.0481,0.1918,1007.6963,0.136855,-417.896845,-417.889556,-417.888612,-417.928551,28.801,-1620.057555552,-1630.5928041531,-1640.075720161,-1503.453205663
gdb_98508,OCC(=O)C1(CN1)C#N,2.41225,1.35665,0.93747,3.0625,67.72,-0.288,-0.0629,0.2251,1193.8684,0.111168,-453.937293,-453.928428,-453.927484,-453.971378,31.41,-1509.1058067351,-1516.874368155,-1525.171292153,-1407.109238857
gdb_52685,CC#CC(O)C1CN1C,3.49236,0.80692,0.69673,2.0653,85.81,-0.2236,0.0345,0.2581,1670.0423,0.167831,-403.082269,-403.071419,-403.070475,-403.120731,37.532,-1884.6743357981,-1895.641310591,-1906.903214614,-1752.561100974
gdb_14572,C#CCCCCC#C,13.23166,0.6034,0.58538,0.0008,80.64,-0.2586,0.0519,0.3106,1815.4455,0.150587,-310.607973,-310.59836,-310.597416,-310.642949,34.071,-1776.520022103,-1786.4867475501,-1796.563287072,-1658.596020787
gdb_29127,Cc1cc(c(=O)[nH]c1)C,2.99496,1.34461,0.93869,3.8176,84.92,-0.2048,-0.0284,0.1764,1241.7316,0.14867,-402.038918,-402.030301,-402.029357,-402.072054,32.286,-1857.813813053,-1868.4049099551,-1878.480821968,-1735.729427067
gdb_90709,CC1(C)CC2C(O)CC12,3.04216,1.18134,1.13761,1.3197,85.25,-0.2476,0.0739,0.3215,1235.3638,0.205102,-388.26971,-388.260429,-388.259485,-388.303178,36.855,-2150.556801697,-2165.1746238521,-2178.21551589,-1995.5614511881
gdb_117708,CC(C)(CC=O)COC,3.69716,0.74691,0.73613,3.0926,83.64,-0.2475,-0.0222,0.2253,1660.5272,0.201377,-425.43071,-425.419264,-425.418319,-425.468252,40.154,-2114.909897934,-2128.1685355951,-2141.208800124,-1962.2149954191
gdb_132756,Cc1c(c(ncn1)F)O,2.46781,1.8096,1.05078,1.9606,66.92,-0.2492,-0.0339,0.2154,1044.0039,0.100954,-478.036627,-478.028924,-478.02798,-478.069077,28.378,-1474.8789558391,-1482.488129973,-1490.192057966,-1378.6291153831
gdb_86414,CC1CC(O)C2CC1C2,2.34009,1.54587,1.16029,1.5917,84.19,-0.254,0.0723,0.3263,1170.4055,0.20823,-388.294077,-388.285701,-388.284757,-388.32646,34.334,-2165.8473135001,-2181.0330313001,-2194.073923338,-2010.171115726
gdb_75676,OC1C(=O)C2NC12C#N,3.00231,1.29891,1.11889,2.4189,65.35,-0.258,-0.0601,0.1979,1057.8948,0.088685,-452.711465,-452.703719,-452.702775,-452.744035,28.393,-1367.739324197,-1374.4329627,-1381.543894688,-1278.163041956
gdb_126905,CCNc1c(cno1)N,3.13705,1.0595,0.80856,3.6055,77.67,-0.1971,0.0196,0.2167,1415.2337,0.148268,-435.253231,-435.243995,-435.243051,-435.28812,33.234,-1694.7461867681,-1704.947600581,-1715.023512594,-1573.145610221
gdb_63400,CC1(C)CC(O1)C1CO1,3.33919,1.16885,1.08019,1.4568,78.52,-0.2456,0.0799,0.3255,1229.16,0.180841,-424.200291,-424.19112,-424.190176,-424.234053,34.865,-1970.6625215771,-1983.5716367251,-1995.4265367531,-1828.9665968141
gdb_9922,CC1(C#N)C(N)C1N,3.10148,1.51025,1.43523,5.2817,69.92,-0.2307,0.0379,0.2686,967.3922,0.142385,-360.031565,-360.02253,-360.021586,-360.064797,32.7,-1596.172680485,-1605.6116708631,-1615.09521438,-1482.915463602
gdb_47010,O=C1OCC2COC1O2,2.77387,1.8917,1.49437,4.6898,60.0,-0.2547,-0.0044,0.2503,885.455,0.114939,-494.927674,-494.92097,-494.920026,-494.959015,25.507,-1527.2690547401,-1536.3936631091,-1544.690587107,-1423.6547686601
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_46264,O=C1CNC11CN2CC12,3.06118,1.50753,1.23991,2.1225,72.32,-0.228,-0.0352,0.1928,1028.9233,0.13637,-417.943549,-417.935989,-417.935045,-417.975801,29.128,-1649.3647358881,-1659.7299295501,-1669.212845558,-1533.103005913
gdb_109820,CN1C(CO)C1CC#C,3.55194,0.87626,0.81467,1.3732,81.56,-0.223,0.0474,0.2705,1462.3513,0.168091,-403.066718,-403.056312,-403.055368,-403.102622,37.385,-1874.915943339,-1886.161532128,-1897.423436151,-1741.197540493
gdb_57803,CC(C)C#CCC1CO1,4.571,0.55986,0.54537,1.6346,89.36,-0.2435,0.0532,0.2968,2129.5354,0.180025,-387.047952,-387.037395,-387.036451,-387.086639,37.064,-2011.7442807891,-2023.7842959721,-2035.639196,-1873.3948615231
gdb_46158,O=C1COC(CO1)C#N,4.85566,1.03972,0.88321,0.9163,63.25,-0.2794,-0.0177,0.2617,1205.6031,0.101219,-473.850642,-473.842866,-473.841922,-473.883517,27.761,-1467.0024628711,-1474.5658288481,-1482.269756841,-1370.984173236
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_38989,C1C2OC3CCCOC123,2.93344,1.75058,1.26187,1.6088,74.77,-0.2176,0.0765,0.2941,1013.8643,0.161244,-422.986997,-422.97992,-422.978975,-423.01823,29.146,-1837.161236845,-1849.607250351,-1860.27553086,-1707.2493035931
gdb_63370,CC1(C(=O)C(N1)(C)C)C,2.27517,1.32317,1.29536,2.2731,82.8,-0.2339,-0.0185,0.2154,1197.7369,0.190734,-404.36502,-404.354367,-404.353422,-404.399878,39.479,-2061.7605131431,-2074.6282126971,-2087.075481221,-1914.014774111
gdb_28261,C1COc2c1oc(n2)O,4.86045,1.28718,1.03293,1.2788,63.59,-0.1945,0.0226,0.2171,1073.627,0.103269,-473.838127,-473.831198,-473.830254,-473.869724,25.974,-1459.1491877361,-1467.244053836,-1474.9479818291,-1362.3289415991
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_78139,CC1C2N1C(=O)C=C2C,2.06003,1.72971,1.0132,4.9619,80.57,-0.2442,-0.0436,0.2005,1192.1664,0.147228,-401.976832,-401.968374,-401.96743,-402.00977,31.756,-1818.854289279,-1829.545160112,-1839.621072125,-1696.645656511
gdb_107166,CC1C2C1C1(CO)CN21,4.61293,1.03239,0.96809,2.6546,78.84,-0.2238,0.0641,0.2878,1287.3339,0.17075,-403.058401,-403.049924,-403.04898,-403.091125,33.316,-1869.6969509861,-1882.1530046361,-1893.414908659,-1733.9830695201
gdb_45132,O=C1CC2CC2NC=C1,2.61665,1.6288,1.16328,5.4788,80.44,-0.2073,-0.0256,0.1817,1066.3183,0.150428,-401.960561,-401.952897,-401.951953,-401.992803,30.149,-1808.6440903401,-1819.833203319,-1829.909115332,-1685.9987113081
gdb_77072,CC1(C)OC(C#N)C1O,2.79693,1.26588,1.14935,4.3989,72.43,-0.2766,0.0006,0.2772,1147.281,0.144716,-439.083751,-439.074044,-439.073099,-439.118793,35.083,-1749.2710712871,-1759.17755587,-1769.252840374,-1628.126693783
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_106329,COC12CC(O)C1C2O,3.04169,1.24611,1.08221,2.3295,71.53,-0.223,0.0581,0.2811,1175.9752,0.157748,-460.110244,-460.101141,-460.100197,-460.143912,34.384,-1777.8239858051,-1788.9980385681,-1799.666946586,-1649.1840132961
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_98157,CCC(=O)C(C)(C)C#C,2.58642,1.10477,0.96077,2.7472,84.85,-0.2412,-0.0128,0.2284,1364.8732,0.177705,-387.082167,-387.071108,-387.070164,-387.118349,40.233,-2033.2145012241,-2044.939506889,-2056.794406917,-1893.293171913
gdb_7098,CCOC(=N)CC#N,7.68508,0.89718,0.81558,3.8914,67.1,-0.2801,0.0122,0.2923,1356.5578,0.129356,-379.948858,-379.939978,-379.939034,-379.983284,30.365,-1556.544232117,-1565.191933646,-1574.082481158,-1450.773825113
gdb_29595,C#CCc1cocc1N,3.1105,1.23537,0.97475,1.1979,76.18,-0.1955,0.0244,0.2198,1187.8286,0.12427,-400.734294,-400.725823,-400.724879,-400.767473,32.113,-1667.002131351,-1675.907739079,-1684.797659082,-1558.315690024
gdb_12878,CC12CCOC1C2O,2.65894,2.31161,1.73133,1.875,66.74,-0.2336,0.0796,0.3131,846.2159,0.154278,-384.925218,-384.917666,-384.916722,-384.956617,29.278,-1702.242409282,-1713.50117576,-1723.577715282,-1581.561760929
gdb_87692,CC1NC11CN(C)C1=O,3.14797,1.14887,0.96554,2.7197,79.79,-0.2435,0.0244,0.2679,1290.2295,0.158873,-419.207758,-419.198365,-419.197421,-419.242178,33.53,-1814.815641355,-1825.8077165081,-1836.476624526,-1686.5433891201
gdb_33486,N#CC1(CC2CC12)C#N,2.23542,1.72451,1.1885,4.9708,73.45,-0.3054,-0.0118,0.2937,1036.9314,0.113218,-379.6595,-379.651741,-379.650796,-379.691863,29.017,-1608.139904624,-1616.6037460161,-1624.900042505,-1505.574813592
gdb_12637,CC1C=CC(O)C1O,3.27723,1.91342,1.38412,1.0658,68.93,-0.2521,0.0069,0.2591,923.5098,0.154021,-384.947594,-384.939462,-384.938518,-384.980202,30.723,-1716.283550666,-1727.1783619241,-1737.254901446,-1596.3615606941
gdb_30051,CC(=O)c1nccn1C,2.69572,1.60271,1.01772,2.6463,78.79,-0.2356,-0.0451,0.1905,1138.313,0.136317,-418.075636,-418.066866,-418.065922,-418.109701,31.122,-1732.250517171,-1741.856424943,-1751.339340951,-1617.126461013
gdb_77841,CC1C2C(C#C)C2C1=O,2.14787,1.50964,1.41207,3.003,78.77,-0.2398,-0.0183,0.2215,1052.4786,0.134079,-384.645775,-384.637243,-384.636299,-384.67882,32.317,-1760.0598335241,-1769.8163434561,-1779.299259464,-1644.911932024
gdb_1271,CC(=N)OCCO,5.66482,1.4013,1.20323,1.2514,58.74,-0.2714,0.0271,0.2984,986.6162,0.135552,-362.917261,-362.909041,-362.908097,-362.950291,28.474,-1452.493199773,-1461.554429733,-1470.445604754,-1348.340510971
gdb_18105,C1OC2CC=CC2=C1,4.50632,2.08363,1.5069,1.4075,74.3,-0.2149,-0.02,0.1949,821.3925,0.133005,-346.611321,-346.605183,-346.604239,-346.641437,24.429,-1642.287689386,-1652.657275611,-1661.547823123,-1534.42893243
gdb_49850,N=C1OC(C=O)C2CN12,3.62708,1.28059,1.05143,1.4354,67.67,-0.2674,-0.0501,0.2174,1093.2296,0.112656,-453.932902,-453.925345,-453.924401,-453.965663,27.741,-1506.3504147161,-1514.939757908,-1523.236681906,-1403.523024922
gdb_48174,O=CC(=O)OCC1CN1,4.16403,0.88516,0.81604,2.4198,66.77,-0.2535,-0.0901,0.1634,1393.5753,0.1231,-475.017245,-475.008393,-475.007449,-475.052036,30.61,-1571.2047248841,-1579.8699966651,-1588.759916668,-1463.017780721
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_154,OCC1CN1,13.52261,3.29848,2.97514,2.9395,42.64,-0.2436,0.0677,0.3113,445.0397,0.103108,-248.364357,-248.358808,-248.357864,-248.392932,19.038,-1050.25553821,-1057.438006224,-1063.958452243,-975.188519067
gdb_109436,CNC1C(=N)OC1(C)C,2.09427,1.40913,1.05819,2.0172,80.7,-0.2256,0.0254,0.2509,1262.6935,0.181151,-420.408381,-420.398283,-420.397339,-420.443342,37.101,-1940.365759548,-1952.692546344,-1964.547446372,-1799.06202791
gdb_6766,CC(=O)OCCCO,7.28262,0.70669,0.65466,1.2169,65.85,-0.2668,0.0183,0.2852,1665.0118,0.151074,-422.110686,-422.100708,-422.099764,-422.147328,32.921,-1681.9493957311,-1691.685197866,-1701.761737388,-1564.302753393
gdb_51433,O=COC1C2CC1OC2,4.70984,0.94929,0.93429,2.8898,69.91,-0.2508,0.0006,0.2514,1268.6879,0.136431,-458.951857,-458.944241,-458.943297,-458.985364,28.297,-1678.7773377361,-1689.1073908941,-1698.590306902,-1563.4072980501
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_25296,c1c([nH]cn1)C(=O)C=O,3.31089,1.33496,0.95137,2.593,69.67,-0.2573,-0.1034,0.1539,1119.699,0.090448,-452.805146,-452.797699,-452.796754,-452.83779,26.31,-1426.5249948261,-1433.4062585201,-1440.5165629991,-1336.995148251
gdb_90557,CC1CC2C(CC=O)N12,2.65031,1.30079,1.03545,2.7251,79.11,-0.2304,-0.0253,0.2051,1207.8907,0.169979,-403.106372,-403.09747,-403.096526,-403.14024,33.281,-1899.7991852251,-1911.9885475501,-1923.250451573,-1764.8031740551
gdb_61466,NC(=O)CC(O)C1CN1,4.34261,0.84637,0.76209,4.7101,72.7,-0.2349,0.0116,0.2465,1487.8092,0.159631,-456.35366,-456.344235,-456.343291,-456.388658,34.565,-1769.69460671,-1780.6659740661,-1791.334882084,-1641.5290310051
gdb_92299,CC1CC2CNC(=O)N12,2.32558,1.97096,1.23807,4.1471,75.2,-0.2325,0.0549,0.2874,1036.5458,0.161677,-419.241791,-419.233671,-419.232727,-419.274722,30.855,-1836.171655152,-1847.9625492621,-1858.6314572801,-1706.965042016
gdb_130956,c1cnn(n1)CCC=O,6.21881,0.73837,0.70101,2.2215,72.52,-0.2574,-0.0366,0.2209,1543.1856,0.125111,-434.076954,-434.068628,-434.067683,-434.112433,28.307,-1584.473402689,-1593.468744204,-1602.358036698,-1476.6140182241
gdb_69288,CC12CC=C(C#N)C1O2,4.1096,1.12062,0.98292,4.9882,77.14,-0.266,-0.0552,0.2107,1195.577,0.124119,-400.763341,-400.755447,-400.754503,-400.795674,29.887,-1685.2293852741,-1694.4970656951,-1703.386985698,-1576.0120713331
gdb_131595,C(C(=O)c1nnon1)O,4.73161,1.01152,0.83769,3.7841,57.88,-0.2863,-0.1017,0.1846,1238.8233,0.074901,-505.876811,-505.868721,-505.867777,-505.910637,27.337,-1186.215403204,-1191.803370849,-1198.321306832,-1103.548622562
gdb_104899,CC1(C)CC1(CO)C#N,2.12788,1.43092,1.01037,3.6311,80.4,-0.2757,0.0265,0.3022,1244.2874,0.168862,-403.155334,-403.145142,-403.144198,-403.190173,37.38,-1930.523280883,-1941.9031565981,-1953.165060621,-1796.1365809521
gdb_23892,COC(C)C(F)(F)F,2.69064,1.77942,1.37788,1.9443,50.84,-0.2707,0.0813,0.352,921.658,0.113313,-531.304411,-531.295729,-531.294785,-531.338148,30.178,-1377.158234287,-1385.0410023451,-1393.3385538521,-1277.7507685431
gdb_41571,C1CC2C1C1CCC2C1,2.69223,1.7103,1.64694,0.1367,86.6,-0.2697,0.0762,0.3458,994.6838,0.2113,-351.164052,-351.15716,-351.156216,-351.195188,30.042,-2220.9313085381,-2237.0488772031,-2250.089769241,-2064.728630713
gdb_59935,CN(C)CC(C#C)C#N,2.34889,1.07981,0.80345,4.0062,83.02,-0.2237,0.0146,0.2383,1451.2284,0.156473,-382.026621,-382.0161,-382.015156,-382.06316,36.974,-1837.826396385,-1848.1112688951,-1858.780176913,-1711.139859393
gdb_72211,OC12CN3CC=C(C1)C23,3.3911,1.7631,1.40765,2.4687,76.8,-0.205,-0.0133,0.1917,934.0196,0.148881,-401.868805,-401.861811,-401.860867,-401.899584,29.244,-1751.066374536,-1762.675918545,-1772.751830558,-1627.502949837
gdb_60033,CC(C)CC(C=O)C=O,2.05156,0.9675,0.78229,2.185,80.59,-0.2573,-0.0544,0.2029,1560.6157,0.178019,-424.251977,-424.241105,-424.24016,-424.289379,37.722,-2003.0959517511,-2014.9376740901,-2026.791946609,-1863.6841597481
gdb_11424,COC1CC(=O)CO1,4.37784,1.44212,1.31172,2.4606,61.06,-0.2464,-0.0239,0.2225,965.0694,0.129613,-420.89472,-420.886938,-420.885994,-420.927403,27.815,-1546.7714069511,-1556.1081133621,-1564.998660874,-1440.0114182541
gdb_5471,c1nc(c(o1)C#N)O,3.76332,1.99376,1.30329,4.6532,57.41,-0.2514,-0.0516,0.1997,821.5823,0.062123,-413.499938,-413.493744,-413.492799,-413.530493,22.256,-1139.194898816,-1144.196145546,-1149.528089519,-1070.852266117
gdb_83291,CC1C2CC(CO2)C1=O,2.33782,1.88268,1.46921,2.314,73.96,-0.2378,-0.0163,0.2215,978.2607,0.161049,-423.060099,-423.052486,-423.051542,-423.092034,30.028,-1883.0333997631,-1895.1430684451,-1905.811976463,-1753.5619778291
gdb_396,COC(C)CO,5.34544,2.4935,2.04825,2.2435,53.28,-0.2545,0.079,0.3335,670.6307,0.141335,-308.757315,-308.74959,-308.748646,-308.788936,26.699,-1404.577867551,-1413.949714466,-1422.841516996,-1302.290763006
gdb_68121,CC12CC(C1)(C=O)C=C2,3.55558,1.25584,1.10661,2.8306,81.14,-0.2375,-0.0238,0.2137,1147.7682,0.158374,-385.871017,-385.862813,-385.861869,-385.903668,32.138,-1901.0585957881,-1912.7980341601,-1923.466942178,-1772.2924939701
gdb_11220,C1CN(CC1=O)C=O,4.43461,1.44699,1.14325,3.8348,63.2,-0.2511,-0.036,0.215,988.368,0.119315,-399.851389,-399.844054,-399.84311,-399.883793,26.181,-1507.652495891,-1516.381146081,-1524.678697588,-1407.350829822
gdb_53460,CC#CCC#CC1CO1,3.91649,0.55237,0.49972,2.2003,86.75,-0.248,0.0223,0.2704,2163.7477,0.132889,-384.607785,-384.597494,-384.59655,-384.647394,34.059,-1736.220766614,-1744.8734882151,-1754.356404223,-1625.1918341901
gdb_128395,CNC=Nc1cnno1,6.57986,0.81379,0.7275,7.0197,79.82,-0.221,-0.0399,0.1812,1478.8089,0.112387,-450.113017,-450.104355,-450.103411,-450.147732,29.648,-1458.499088412,-1466.39440665,-1474.691330648,-1356.537661038
gdb_114416,OCC1CC2C1OC2=O,3.41503,1.09013,1.05646,3.2676,67.87,-0.2724,0.0071,0.2795,1183.3094,0.136206,-458.964457,-458.956364,-458.95542,-458.997721,29.901,-1686.6839511361,-1696.714682501,-1706.197598509,-1571.161426763
gdb_71283,CC12CN3C(CC=C1)C23,2.63608,1.97006,1.41286,1.5767,82.21,-0.2251,0.0165,0.2416,983.682,0.173102,-365.981461,-365.974151,-365.973207,-366.01254,30.626,-1958.092261289,-1971.2812454511,-1982.543149474,-1821.60215119
gdb_54286,C1CC1(CC#N)C(=O)N,2.37631,1.42414,1.02718,2.3402,72.89,-0.2583,0.0089,0.2672,1158.8871,0.135938,-418.048241,-418.039305,-418.038361,-418.082286,33.111,-1715.0599081161,-1724.561649394,-1734.044565402,-1599.923301778
gdb_100680,CCC(C)C(C)(C)OC,2.64326,0.97544,0.88147,1.0641,92.5,-0.245,0.0787,0.3237,1546.2414,0.248358,-390.694676,-390.682541,-390.681597,-390.731638,44.878,-2416.5415515631,-2432.9226740081,-2448.335550066,-2236.996793956
gdb_56800,OC(C#C)C1=CCOC1,3.23275,1.10256,0.86803,2.1029,76.08,-0.235,0.0003,0.2353,1299.188,0.134161,-421.780163,-421.77111,-421.770165,-421.814668,32.657,-1707.7136602531,-1717.1426104871,-1726.624898986,-1593.2258982211
gdb_124245,CC(=O)c1c(cno1)N,2.67687,1.5893,1.00421,2.0309,72.99,-0.2251,-0.0609,0.1643,1112.8646,0.112205,-453.964195,-453.955835,-453.95489,-453.99752,30.429,-1525.9870538531,-1534.072507318,-1542.368803807,-1423.5135791351
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_58780,CC(O)C12CC1(C)CO2,2.54666,1.27189,1.22596,1.829,78.81,-0.2365,0.0722,0.3087,1190.3813,0.180346,-424.192278,-424.182605,-424.181661,-424.22661,36.414,-1965.6342919601,-1978.2283975901,-1990.083297618,-1824.296047327
gdb_89484,CC1CC2(C)OCC1O2,2.89548,1.53097,1.35483,1.5654,76.88,-0.2462,0.0841,0.3303,1067.1751,0.183632,-424.251571,-424.243381,-424.242436,-424.283859,32.755,-2002.8411830971,-2016.3658845741,-2028.220157093,-1860.2203100681
gdb_41767,C1CC2C=CCC=CC12,2.66291,1.58082,1.12061,0.0376,90.83,-0.2316,0.0287,0.2602,1147.6174,0.18555,-349.950597,-349.942838,-349.941893,-349.983027,31.08,-2087.3289948571,-2101.1254077311,-2112.97968025,-1945.3092754501
gdb_62563,CC1(O)C2(O)CCC12O,1.88123,1.65788,1.6018,2.7289,71.72,-0.2183,0.0524,0.2707,1033.2091,0.157153,-460.124896,-460.115824,-460.11488,-460.157637,35.786,-1787.0182476731,-1798.211753215,-1808.8806612331,-1657.7965743211
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_22963,COCC1NCC1=NO,3.75804,0.84913,0.73271,1.3574,76.93,-0.2268,-0.0015,0.2253,1539.2234,0.157662,-456.254939,-456.2451,-456.244156,-456.290717,34.611,-1707.746290721,-1718.4578693511,-1729.126777369,-1580.070172036
gdb_21790,c1cn[nH]c1CC=O,5.803,1.26069,1.11684,2.2695,64.65,-0.2438,-0.0368,0.207,1015.117,0.108434,-378.750333,-378.743117,-378.742173,-378.783579,25.118,-1432.3106278061,-1440.225398823,-1447.929954325,-1339.170721954
gdb_41015,C1OC23C1CC1C2OC31,3.07984,1.97663,1.45414,3.348,71.02,-0.229,0.0572,0.2862,896.1764,0.137367,-421.70712,-421.700891,-421.699947,-421.737431,26.336,-1661.878520366,-1673.079556016,-1682.562472024,-1544.7589855881
gdb_9037,C(C=O)N=C(C=O)N,7.93192,0.82506,0.75101,2.4011,63.91,-0.2546,-0.0732,0.1813,1380.1263,0.10388,-415.877723,-415.868792,-415.867848,-415.913429,29.718,-1375.573146553,-1382.411112126,-1390.115667628,-1283.720889169
gdb_32323,CCc1c[nH]c(=O)n1C,2.9412,1.28819,0.97008,3.7821,78.62,-0.1846,0.0415,0.2261,1241.1884,0.159771,-419.276941,-419.267524,-419.266579,-419.311294,34.142,-1858.2285965021,-1869.205611439,-1879.873891948,-1729.914301164
gdb_114112,CCC12CC(CO)C1O2,4.04877,0.88208,0.82351,0.6713,79.12,-0.2448,0.0775,0.3223,1484.055,0.180838,-424.190241,-424.180568,-424.179624,-424.225128,35.608,-1964.3560561271,-1976.9501617571,-1988.805061785,-1823.3660789891
gdb_75090,CC1=CNC(=O)C2OC12,3.34293,1.41731,1.07745,3.8279,73.16,-0.2211,-0.0187,0.2024,1095.5555,0.125366,-437.916273,-437.908585,-437.907641,-437.94842,29.328,-1644.519738899,-1653.9160586651,-1662.805978668,-1534.929684612
gdb_90362,CC1CC2C(=N)OC12C,2.32263,1.5406,1.31549,2.9839,80.3,-0.255,0.0293,0.2843,1103.1184,0.170447,-403.150457,-403.141709,-403.140765,-403.18359,33.664,-1927.4629194901,-1939.7489182011,-1951.010822224,-1792.005689205
gdb_12902,CC12OCC1C2C#N,3.50276,1.82292,1.55469,5.0357,66.05,-0.2556,0.0284,0.2841,858.2747,0.118526,-362.637994,-362.630666,-362.629721,-362.669464,27.126,-1510.421065599,-1519.154735861,-1527.451659859,-1409.789329796
gdb_65256,OC1(CC1)C1CCC=C1,2.9199,1.32513,1.13085,1.1628,82.79,-0.235,0.024,0.259,1170.1089,0.182544,-387.082285,-387.073385,-387.07244,-387.116103,34.223,-2033.2885472861,-2046.3683448821,-2058.222617401,-1891.883786699
gdb_95678,CC1CCC(=N)OCO1,3.08367,1.23814,0.97807,3.0678,77.18,-0.2582,0.027,0.2853,1245.7549,0.172361,-440.30733,-440.298811,-440.297867,-440.34057,32.659,-1889.226286084,-1901.6553568471,-1912.91726087,-1753.5801755901
gdb_9481,CC1CCC1(C)C#C,2.7782,1.65294,1.48732,0.7034,81.04,-0.2505,0.053,0.3035,1000.0329,0.175335,-311.835494,-311.826598,-311.825653,-311.86816,34.215,-1918.948877378,-1931.142632266,-1942.404536289,-1786.2043685
gdb_3871,c1([nH]nc(n1)N)N,7.35938,2.20997,1.70641,3.1067,52.05,-0.1963,0.0428,0.2391,682.1128,0.09348,-352.905052,-352.898648,-352.897704,-352.934777,23.962,-1123.766962542,-1130.412282852,-1136.931473853,-1043.561899707
gdb_73463,CC12CCC3CC1C2O3,2.74616,1.76912,1.50938,1.3593,80.46,-0.218,0.0836,0.3015,992.0419,0.185783,-387.105722,-387.098337,-387.097393,-387.137057,30.644,-2047.9954757191,-2062.0259494501,-2073.880849478,-1905.0326102851
gdb_78577,CC1C2C3C(C#N)C2C13,4.99103,1.04776,1.00041,4.3407,81.03,-0.3011,0.0279,0.3291,1220.5466,0.148441,-364.75593,-364.748373,-364.747429,-364.787935,29.52,-1816.912148924,-1828.1690328751,-1838.244944888,-1694.3740739311
gdb_82447,CC1C2CC3(C)C2C13O,2.32535,1.71099,1.34567,1.1138,82.2,-0.2306,0.0703,0.301,1076.681,0.181556,-387.04629,-387.037437,-387.036492,-387.078969,35.036,-2010.7013608311,-2023.8106513501,-2035.664923869,-1868.581867493
gdb_114509,OCC1CN2CC(=O)C12,2.72818,1.30822,1.02667,1.331,71.69,-0.2333,-0.0328,0.2005,1174.2056,0.147052,-439.042435,-439.03397,-439.033026,-439.07626,31.236,-1723.3449094431,-1734.0307602041,-1744.106672217,-1601.436853486
gdb_10013,CN=C(C=O)NC=N,4.27891,1.17842,0.92925,0.2063,72.53,-0.2401,-0.0857,0.1544,1187.1744,0.117128,-395.986255,-395.977365,-395.976421,-396.020416,30.043,-1431.407014846,-1439.159261032,-1447.456812539,-1331.847691924
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_1359,CC1C(C)C1(C)C,2.97117,2.21615,1.91778,0.0569,74.93,-0.2497,0.0827,0.3324,856.5319,0.192745,-274.986857,-274.977725,-274.976781,-275.019484,33.607,-1917.435953179,-1930.3695411781,-1942.225696224,-1780.423128083
gdb_44483,O=C1CC2C3CN2C1C3,3.60011,1.61045,1.48251,3.5132,74.25,-0.2381,-0.0147,0.2234,930.2551,0.151371,-401.943525,-401.937223,-401.936279,-401.974011,26.679,-1797.9538470161,-1809.997627253,-1820.073539266,-1674.2065621801
gdb_30871,Cc1c(oc(n1)O)OC,2.42533,1.43944,0.94521,1.3528,68.61,-0.2046,0.0349,0.2395,1215.1124,0.123279,-475.053464,-475.044557,-475.043613,-475.08743,31.662,-1593.9324733551,-1602.563232141,-1611.453152144,-1485.227834267
gdb_95757,CC1CCCC(C)(C)O1,2.22759,1.40375,1.10603,1.1166,88.94,-0.2392,0.0793,0.3185,1282.488,0.228665,-389.524799,-389.515003,-389.514058,-389.558373,39.007,-2310.284825084,-2326.3565855921,-2340.582842131,-2141.9850287571
gdb_16611,CC1=C(C)C2NC2C1,2.99411,2.09582,1.37631,1.3435,78.3,-0.2145,0.0276,0.242,952.0378,0.165993,-327.923589,-327.915678,-327.914734,-327.955418,30.351,-1825.625111389,-1837.5477823891,-1848.217317916,-1698.7327514451
gdb_127825,C[NH+]=C(N)C1=NC=N[N-]1,4.37974,1.10428,0.88689,8.7971,79.93,-0.2159,-0.0393,0.1766,1260.6105,0.126439,-430.274346,-430.265558,-430.264614,-430.308509,30.607,-1547.463549378,-1556.168354226,-1565.058274229,-1438.418172903
gdb_118738,CCCC1(C)CC(=O)O1,2.95985,0.94122,0.83648,4.2524,79.2,-0.2688,0.0156,0.2845,1482.2201,0.180706,-424.274696,-424.264938,-424.263994,-424.309709,36.006,-2017.3523287221,-2029.8930960871,-2041.7479961151,-1876.4414177181
gdb_71437,CC12CC3C1C2CC3=O,3.90138,1.34302,1.20016,3.2252,78.84,-0.2312,-0.0074,0.2238,1079.5668,0.16033,-385.89896,-385.891403,-385.890459,-385.930692,30.409,-1918.5930797751,-1930.7385164701,-1941.407424488,-1789.2502971861
gdb_57420,CC(C)(C)C1CC1(C)C,2.40482,1.08573,1.0431,0.0621,96.33,-0.2542,0.0733,0.3276,1424.3446,0.24926,-353.559116,-353.547759,-353.546814,-353.59483,43.961,-2468.1522842861,-2485.0222362421,-2500.434484791,-2288.0804191191
gdb_55207,CC(=O)N1CC=CC1=N,2.74058,1.5962,1.02125,3.7281,78.12,-0.2432,-0.0416,0.2016,1123.6348,0.136854,-418.067901,-418.059698,-418.058754,-418.100876,30.635,-1727.396735056,-1737.358440431,-1746.841356439,-1611.588694088
gdb_63952,CC1(C)OC2COC1C2,2.69472,1.70512,1.52414,1.1986,76.93,-0.2394,0.0857,0.3251,998.0911,0.183437,-424.239083,-424.231029,-424.230085,-424.271002,32.751,-1995.0048507051,-2008.614893406,-2020.469793434,-1852.152426855
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_52141,N=COCC1C2CN1C2,4.03344,0.93829,0.87666,4.4423,78.56,-0.2417,0.028,0.2698,1367.1547,0.160532,-419.11065,-419.102445,-419.101501,-419.144634,30.45,-1753.8794973831,-1765.617053228,-1776.285961246,-1625.333651224
gdb_9615,CCC1(O)CC1C#N,3.20948,1.46576,1.2033,4.6112,69.42,-0.2805,0.027,0.3075,1040.584,0.140609,-363.868668,-363.859966,-363.859022,-363.90177,31.776,-1654.8284567511,-1664.477035135,-1673.960578652,-1541.849853864
gdb_3120,N#CC12CCC1O2,6.45209,2.15324,1.87689,4.2491,55.72,-0.2801,-0.0046,0.2755,666.1741,0.090424,-323.346816,-323.340968,-323.340024,-323.376413,21.581,-1231.894920859,-1238.8910187,-1245.410209701,-1152.585940876
gdb_94917,OC1CCC2C(C#N)C12,2.0561,1.78616,1.4206,4.0716,74.58,-0.2684,0.0207,0.289,1008.4466,0.149864,-401.964402,-401.956512,-401.955568,-401.9968,30.647,-1811.0543524091,-1822.101648354,-1832.177560367,-1688.5068647811
gdb_60065,CC(O)CC1(C)COC1,3.00608,0.94926,0.92485,2.4548,81.4,-0.2403,0.0573,0.2976,1428.4922,0.203759,-425.408931,-425.398574,-425.39763,-425.444503,38.333,-2101.2433794231,-2115.1853743851,-2128.226266423,-1947.312284178
gdb_80901,CC1(O)C2CC1(C)C2O,2.02234,1.69295,1.4867,2.8512,78.92,-0.2357,0.0625,0.2982,1064.0239,0.181247,-424.184472,-424.175367,-424.174423,-424.217307,36.375,-1960.7359567061,-1973.6864874481,-1985.541387476,-1818.4583311001
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_39711,C1CC11C2C3C=CC1C23,3.31838,1.6852,1.48457,0.3857,83.32,-0.2175,0.0176,0.2351,956.4741,0.161217,-348.705565,-348.698847,-348.697903,-348.736229,28.865,-1933.911829483,-1946.5843737381,-1957.253281756,-1804.154890954
gdb_63193,CC1(C)N=C2CC3C1N23,3.32481,1.56576,1.48729,2.0223,80.27,-0.2344,-0.0403,0.1941,985.3425,0.158954,-381.978767,-381.970997,-381.970053,-382.010369,31.354,-1807.797580699,-1819.8087304681,-1830.477638486,-1678.0130317741
gdb_21972,c1c[nH]cc1N(=O)=O,5.36001,1.65675,1.26557,6.3043,60.8,-0.2448,-0.0631,0.1817,863.5924,0.085739,-414.617625,-414.611411,-414.610467,-414.648341,22.942,-1212.701930585,-1219.467732623,-1225.986296115,-1131.089365063
gdb_125726,CC1=NOC(=O)C(=N)N1,3.17269,1.46157,1.00693,4.9651,68.75,-0.2563,-0.0597,0.1966,1103.0172,0.101186,-470.02032,-470.012446,-470.011502,-470.052966,28.915,-1412.6018251341,-1420.1030677201,-1427.806995713,-1316.0796457721
gdb_95710,CC1COCC(=O)CN1,2.79872,1.26689,0.97529,2.4516,76.26,-0.2204,-0.0212,0.1992,1246.1604,0.171514,-440.292691,-440.283857,-440.282913,-440.326435,33.479,-1880.0401818331,-1892.271587261,-1903.533491284,-1744.710335875
gdb_43695,O=C1CC(CCC#C)N1,5.76175,0.64756,0.62603,3.3242,79.65,-0.2513,0.0317,0.2829,1743.0103,0.146205,-401.940804,-401.931521,-401.930577,-401.975794,33.787,-1796.2463950271,-1806.419570935,-1816.495482948,-1675.325410727
gdb_120656,CCCC1OC11COC1,4.75333,0.73202,0.68955,2.0411,79.81,-0.2519,0.0707,0.3227,1706.6527,0.180801,-424.188444,-424.17888,-424.177936,-424.223815,34.47,-1963.2284224541,-1975.890926565,-1987.745826593,-1822.542159672
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_117413,CCNC(=O)CCC#C,5.38634,0.58654,0.56116,3.4754,83.84,-0.2459,0.0279,0.2738,2002.9768,0.168311,-403.15746,-403.146565,-403.145621,-403.195971,37.741,-1931.857365017,-1942.796101905,-1954.058005928,-1799.774878134
gdb_45794,O=C1NC=CC2CC1O2,2.74778,1.87769,1.33345,3.2524,70.68,-0.226,-0.0297,0.1962,943.3942,0.127433,-437.903587,-437.896758,-437.895814,-437.934727,27.263,-1636.5591597251,-1646.494509722,-1655.384429725,-1526.337203875
gdb_28026,c1c(c[nH]c1N)CC#N,3.94659,0.92666,0.80894,4.7782,76.62,-0.1972,0.0336,0.2309,1379.3038,0.126006,-396.977243,-396.968586,-396.967641,-397.011471,31.562,-1658.579705553,-1667.3679690981,-1676.257261592,-1550.191331001
gdb_4707,Cc1cnc([nH]1)C=O,6.82404,1.27982,1.085,6.437,71.35,-0.2365,-0.0551,0.1815,1036.6593,0.107913,-378.776984,-378.769658,-378.768714,-378.808829,25.973,-1449.0343701651,-1456.880115192,-1464.584670694,-1355.015324204
gdb_67796,CC12C=CC3N=CN1C23,3.23074,1.92485,1.53105,2.2868,76.65,-0.2355,-0.0109,0.2246,894.072,0.137841,-380.856723,-380.849823,-380.848879,-380.88751,28.018,-1731.556492217,-1742.3364693281,-1751.819385336,-1614.6314852291
gdb_23779,c1cocc(c1=O)F,3.35536,2.2954,1.36298,4.3309,55.68,-0.2498,-0.0481,0.2017,790.378,0.072686,-442.533754,-442.527764,-442.52682,-442.56402,22.352,-1224.387403183,-1230.405842002,-1236.331409489,-1149.625353414
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_64154,CC1(C)CNC(C=O)=N1,3.64586,1.0394,0.98575,2.5098,79.77,-0.2307,-0.0669,0.1638,1281.8083,0.158737,-419.241418,-419.232325,-419.23138,-419.275068,33.94,-1835.9375942951,-1847.1179221481,-1857.786202657,-1707.18216013
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_30414,CN=C1NC(=O)NC=N1,3.93584,1.19487,0.9218,3.0603,74.65,-0.2365,-0.0402,0.1963,1204.8644,0.115033,-450.202283,-450.194307,-450.193363,-450.235302,28.893,-1514.514306806,-1522.840096218,-1531.137020216,-1411.488624168
gdb_21291,Cc1c(n[nH]n1)OC,3.42536,1.9408,1.25834,1.005,63.61,-0.224,0.0081,0.2321,935.9244,0.119654,-395.984047,-395.976083,-395.975138,-396.016715,27.643,-1430.021474974,-1438.354794494,-1446.651718492,-1329.525281115
gdb_107323,CC1C=CC2NC12CO,2.54526,1.54211,1.17041,2.8427,79.96,-0.2286,0.0162,0.2447,1115.5311,0.171232,-403.125272,-403.116507,-403.115563,-403.15851,33.743,-1911.659105325,-1923.9344363831,-1935.196340406,-1776.267763485
gdb_32173,c1cnc(cc1CO)O,3.89245,1.07809,0.84987,2.3723,74.85,-0.2288,-0.0176,0.2112,1284.2807,0.125826,-437.95039,-437.94232,-437.941376,-437.984106,29.898,-1665.9284634521,-1675.08507478,-1683.974994783,-1557.3229707861
gdb_81744,CC1C2CC2(C#N)C1C,2.97272,1.23692,1.04736,4.4845,84.56,-0.2665,0.0224,0.2889,1218.2377,0.170847,-366.012288,-366.00326,-366.002315,-366.045678,34.307,-1977.4364812321,-1989.5474049321,-2000.808681446,-1842.3965444321
gdb_81344,CC1=CCC2OC1C2O,2.65928,1.52973,1.20147,1.2658,76.42,-0.2302,0.0088,0.239,1095.9147,0.159982,-423.014154,-423.006226,-423.005282,-423.046165,31.583,-1854.2024987581,-1866.1145021051,-1876.7834101231,-1724.778767508
gdb_29957,Cn1ccc(c1O)C=O,3.44252,1.22771,0.91021,5.1106,77.23,-0.2084,-0.0195,0.1889,1220.1082,0.123834,-437.935603,-437.92682,-437.925875,-437.969583,31.38,-1656.6494878691,-1665.3586852801,-1674.247977774,-1548.209657579
gdb_111077,CCN1C2CC1C(=O)C2,3.44073,1.12466,1.10234,3.4492,79.74,-0.2162,-0.0072,0.209,1218.2039,0.17148,-403.132189,-403.124013,-403.123069,-403.165026,31.969,-1915.999585078,-1928.6445189371,-1939.90642296,-1780.356612129
gdb_64839,CC1(CC(=O)C=C1)C=O,2.9108,1.18692,1.11631,3.0738,75.52,-0.2477,-0.0541,0.1936,1154.9665,0.13428,-421.872624,-421.863981,-421.863036,-421.906641,31.585,-1765.733769902,-1775.4199988261,-1784.9022873251,-1650.939783478
gdb_90492,OC1CC2C1N2C1CC1,3.97582,1.01387,0.95674,2.0249,80.24,-0.2333,0.0713,0.3046,1306.4544,0.170662,-403.072922,-403.064511,-403.063567,-403.106285,32.728,-1878.8090091751,-1891.3064784191,-1902.568382442,-1743.49610596
gdb_113388,CCC1OC1(CO)CO,2.99823,0.96374,0.81546,2.8254,75.13,-0.2586,0.0646,0.3232,1477.7807,0.180808,-461.338352,-461.328167,-461.327222,-461.373875,37.221,-1920.6211888631,-1932.8933823761,-1944.7476548951,-1779.7742837771
gdb_97077,CN=C1CC(CO1)C#N,3.29488,1.04276,0.98963,4.0226,75.87,-0.2577,0.0057,0.2634,1267.316,0.136445,-418.037863,-418.029061,-418.028117,-418.072628,30.864,-1708.5476197141,-1718.1334471981,-1727.616363206,-1593.862819856
gdb_95042,CC1CCC2CC(=O)C12,2.06436,1.91769,1.1876,2.7686,81.6,-0.2337,-0.0199,0.2138,1107.8784,0.183446,-387.123628,-387.115325,-387.114381,-387.156604,32.648,-2059.2316518731,-2072.6860723421,-2084.54097237,-1917.2985287081
gdb_92889,CC1C=CCC(O)C1=O,1.98747,1.74823,1.3418,1.3323,76.91,-0.2343,-0.0242,0.2102,1068.4263,0.159274,-423.055289,-423.046467,-423.045523,-423.088799,33.304,-1880.0150814731,-1891.3660917741,-1902.034999792,-1751.5319862141
gdb_77563,CC12NC1C(C)(O)C2O,2.41908,1.45316,1.31588,3.2301,74.77,-0.2371,0.0692,0.3063,1105.8168,0.169572,-440.251052,-440.241911,-440.240967,-440.284058,35.825,-1853.9113345821,-1865.9500947471,-1877.21199877,-1718.1183869821
gdb_131566,c1cn[nH]c1C#CCO,6.94728,0.63866,0.60865,3.2833,83.73,-0.2292,-0.0231,0.2061,1761.8671,0.113824,-416.791639,-416.783098,-416.782154,-416.826629,29.795,-1554.382463612,-1562.354965457,-1570.651889455,-1453.2098150511
gdb_36194,C#CCC12CCC1CO2,3.33698,1.19768,1.05734,2.069,80.61,-0.2407,0.0462,0.2869,1196.7215,0.158147,-385.823839,-385.815259,-385.814315,-385.857485,32.607,-1871.4539761861,-1882.9574711741,-1893.626379192,-1743.3122458231
gdb_131379,C1Oc2c([nH]nc2O)O1,3.44848,1.6001,1.10487,2.1013,59.95,-0.1988,0.0338,0.2325,990.2549,0.091145,-489.854351,-489.847247,-489.846303,-489.885828,26.579,-1320.725722408,-1327.82159418,-1334.932526168,-1230.207549158
gdb_88581,CN1CC1C1=NCCO1,3.60636,1.14157,1.04078,2.4842,79.12,-0.2281,0.0126,0.2407,1225.7587,0.16041,-419.19056,-419.182001,-419.181057,-419.22447,31.146,-1804.023741573,-1815.5391592321,-1826.20806725,-1675.431459748
gdb_125966,CC1CN1C1=CN=NO1,3.80807,1.22061,1.05815,5.1278,73.29,-0.2331,-0.0224,0.2107,1132.2512,0.123754,-434.017847,-434.009902,-434.008957,-434.050951,29.204,-1547.383228226,-1556.6176506701,-1565.506943164,-1438.033509886
gdb_7566,CC1(CC[NH2+]1)C([O-])=O,3.17985,1.81666,1.51779,5.0677,63.56,-0.2441,0.0196,0.2637,894.2438,0.142775,-401.022751,-401.01493,-401.013985,-401.055034,29.044,-1614.8410732351,-1625.0418595391,-1634.524775547,-1501.092516805
gdb_62831,CC1(C)C2CC11OCC21,2.50936,1.78562,1.47961,1.6003,82.9,-0.2397,0.0617,0.3014,1012.3405,0.182055,-386.945517,-386.937462,-386.936518,-386.977309,33.334,-1947.4653963741,-1961.0754390751,-1972.930339103,-1804.7893025531
gdb_23232,ON=C1C2NC3C2C13O,2.76004,1.58955,1.15688,1.6426,68.99,-0.2254,0.018,0.2434,1028.6227,0.111917,-453.803926,-453.796271,-453.795327,-453.835847,29.807,-1425.416813932,-1433.944661242,-1442.24158524,-1322.062316578
gdb_25815,NC(=[NH2+])C1=CC=C([O-])N1,4.00873,1.07734,0.85198,6.5927,86.96,-0.181,-0.0341,0.1468,1280.2421,0.126266,-434.12012,-434.111653,-434.110709,-434.153152,32.358,-1611.560456183,-1620.4673189291,-1629.357238932,-1502.165557195
gdb_3296,OC1CN2CCC12,4.65397,2.66529,2.15405,1.5127,59.65,-0.2097,0.0599,0.2697,657.5896,0.138048,-325.720699,-325.714314,-325.71337,-325.751034,24.264,-1465.8246284781,-1476.037964962,-1484.929139983,-1360.236826593
gdb_71485,CC12C=CC3N1CC23O,2.17871,2.05238,1.74322,1.5383,75.87,-0.2211,-0.0029,0.2182,917.87,0.147413,-401.874075,-401.866368,-401.865424,-401.905611,31.183,-1754.373346966,-1765.5354770581,-1775.611389071,-1631.2849465801
gdb_23399,ON=C1C2C=CC1C=C2,3.03411,1.5013,1.44245,1.0632,76.12,-0.2232,-0.0117,0.2115,968.5375,0.125464,-400.686592,-400.67961,-400.678665,-400.7177,28.599,-1637.068697033,-1646.908665662,-1655.797958156,-1527.082684567
gdb_9811,CC1(CN1)C(=O)C#C,3.60156,1.69489,1.27545,4.0287,68.86,-0.2518,-0.0631,0.1887,943.4911,0.116521,-362.610968,-362.602677,-362.601733,-362.644162,30.043,-1493.462007365,-1501.5913864601,-1509.888937967,-1393.912097078
gdb_126980,CCOc1c(nn[nH]1)C,2.64552,1.31819,1.0101,4.765,74.35,-0.2351,0.0066,0.2417,1217.5411,0.147081,-435.262416,-435.253086,-435.252141,-435.298124,32.596,-1700.509856933,-1710.6522849001,-1720.727569404,-1579.423210257
gdb_105489,CCC1(COC1)C(=O)C,1.87207,1.48431,1.19174,2.3349,77.92,-0.2459,-0.0209,0.2249,1200.3877,0.180046,-424.225305,-424.215187,-424.214243,-424.261215,36.063,-1986.3590317031,-1998.6738958281,-2010.5287958561,-1846.010996272
gdb_36765,C(C#CC#N)OCC#N,6.54185,0.49486,0.46273,5.6083,78.61,-0.2999,-0.0679,0.2319,2135.6153,0.087497,-415.578234,-415.569043,-415.568098,-415.613929,30.127,-1420.811525381,-1426.599040888,-1433.709345367,-1333.452232437
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_21672,c1c(onc1N)C#N,7.63955,1.31077,1.1201,5.2614,61.81,-0.2563,-0.0649,0.1914,955.192,0.073548,-393.58372,-393.577131,-393.576187,-393.614462,24.106,-1179.497919359,-1185.139852778,-1191.065420265,-1104.53506671
gdb_12651,CC1COC(=N)C1=O,3.36862,2.00325,1.31097,4.4351,63.6,-0.2562,-0.0683,0.1879,902.5194,0.11906,-399.831674,-399.8242,-399.823256,-399.8637,27.072,-1495.2811559561,-1503.922582395,-1512.220133902,-1394.742291485
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_55734,NC(=O)CC1(CO1)C=O,2.47103,1.30667,1.05823,4.6378,66.28,-0.2517,-0.0258,0.2259,1163.6363,0.121187,-475.040687,-475.031202,-475.030258,-475.075943,33.144,-1585.914790862,-1594.1828494461,-1603.072769449,-1478.019638384
gdb_36849,C(C1CC1)C12CC1OC2,4.3806,0.89275,0.84571,1.8782,82.13,-0.2279,0.0761,0.304,1435.1622,0.182533,-387.028538,-387.020006,-387.019062,-387.062556,32.728,-1999.5618210631,-2012.8725419711,-2024.727441999,-1858.282562276
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_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_52313,O=COCC1OCC=C1,4.11764,0.94731,0.81407,5.6285,71.34,-0.2491,-0.0034,0.2457,1363.8155,0.135271,-458.981198,-458.972697,-458.971753,-459.015658,29.959,-1697.1890793051,-1706.9637869981,-1716.446703006,-1582.417055696
gdb_103709,CCC1(N)CC1(N)C#N,2.88958,1.15953,0.96979,2.9373,81.01,-0.2402,0.0244,0.2646,1284.6206,0.170006,-399.322446,-399.312016,-399.311072,-399.357838,38.148,-1874.5124550521,-1885.7423561161,-1897.004260139,-1740.1125774321
gdb_29873,Cn1ccc(=O)cc1N,3.18164,1.36704,0.96369,7.4632,80.81,-0.2021,-0.0005,0.2016,1177.8783,0.138132,-418.062781,-418.05456,-418.053615,-418.095372,31.46,-1724.183888976,-1734.134299189,-1743.616587688,-1608.134884552
gdb_103343,CN1C2CC1C2(C)CO,2.82114,1.34063,1.08777,1.8719,83.19,-0.2003,0.0618,0.2621,1202.396,0.192958,-404.242383,-404.232897,-404.231953,-404.276453,36.402,-1984.8046919101,-1998.404694467,-2010.8525905,-1836.564475786
gdb_108265,CCC12COC1=NCC2,2.38162,1.64391,1.36156,3.7393,78.45,-0.2432,0.0155,0.2587,1062.1204,0.172147,-403.129014,-403.120778,-403.119834,-403.161721,31.871,-1914.0072440031,-1926.614527322,-1937.876431345,-1778.282694884
gdb_40437,C1CN1C12CC1OCC2,3.40681,1.30618,1.19714,0.698,77.89,-0.2083,0.0883,0.2966,1116.6854,0.172076,-403.095393,-403.087538,-403.086593,-403.127773,31.128,-1892.909763914,-1905.7561281621,-1917.017404676,-1756.980019352
gdb_32635,CCn1cnc(c1O)O,3.07703,1.29323,0.98215,2.043,71.1,-0.1766,0.0418,0.2184,1196.1519,0.135649,-455.178483,-455.169141,-455.168197,-455.2128,33.492,-1660.112082531,-1669.3584276461,-1678.841343654,-1544.890134969
gdb_6542,CC(C)(C)C1(CC1)O,2.65097,1.80856,1.59294,1.2321,77.25,-0.236,0.0687,0.3046,979.964,0.196969,-350.19542,-350.185467,-350.184523,-350.229764,37.757,-2007.7872090351,-2021.0941648891,-2033.542688431,-1862.468674815
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_90652,CC1(C=O)C2C(O)CN12,3.41835,1.15973,1.06273,3.6226,73.24,-0.2471,-0.025,0.2221,1169.1754,0.146005,-439.041698,-439.032901,-439.031957,-439.074976,32.933,-1722.8824353101,-1733.359953083,-1743.435865096,-1600.63113193
gdb_100343,CC(CC=O)(CO)CO,2.50542,1.14796,0.97185,1.934,74.9,-0.2537,-0.045,0.2087,1290.9562,0.179786,-461.36459,-461.353982,-461.353037,-461.399948,38.55,-1937.0857700051,-1949.092527211,-1960.94679973,-1796.1353259341
gdb_109579,CC1C(O)C(C)C1CO,1.94268,1.47065,1.06479,2.4619,81.23,-0.2503,0.0589,0.3093,1261.4525,0.204452,-425.41124,-425.400862,-425.399918,-425.445836,39.233,-2102.6922977041,-2116.6211149771,-2129.662007015,-1948.148753675
gdb_57709,CC(C)(COC=N)C#N,3.50665,0.81369,0.7751,1.8912,78.99,-0.2778,0.0067,0.2845,1522.777,0.156781,-419.223972,-419.213422,-419.212478,-419.261679,36.412,-1824.9900722811,-1835.256119521,-1845.925027539,-1698.7804421291
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_3506,CCC1C2CC1O2,6.11934,1.78972,1.74052,2.0404,64.08,-0.233,0.083,0.316,798.4652,0.14855,-309.647349,-309.640699,-309.639754,-309.678049,25.307,-1568.4010146721,-1579.337241524,-1588.820785041,-1456.664879605
gdb_27973,c1nc(nc(n1)O)C=O,4.09493,1.22142,0.9408,3.4421,63.61,-0.2722,-0.1001,0.1721,1118.72,0.079226,-468.870199,-468.863224,-468.86228,-468.90221,24.909,-1318.7421664591,-1325.030434148,-1331.548370131,-1235.192480654
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_86038,OC1CC(O)(CC#C)C1,2.77122,1.16966,0.99176,0.9262,77.22,-0.2507,0.0439,0.2946,1245.4727,0.15657,-422.979507,-422.970112,-422.969167,-423.013405,36.238,-1832.4611944351,-1843.452642079,-1854.1209225881,-1704.221572668
gdb_106189,OCC12C3OC1COC23,2.81005,1.5232,1.36459,1.4297,66.68,-0.2212,0.0606,0.2817,995.9871,0.136492,-458.899465,-458.891979,-458.891035,-458.93175,28.749,-1645.9008862081,-1656.312515536,-1665.795431544,-1529.764030524
gdb_29825,CN1C=C(O)N=CC1=N,3.27094,1.39635,0.98454,1.1204,79.45,-0.1846,-0.0544,0.1303,1142.6648,0.12569,-434.098448,-434.090405,-434.089461,-434.130928,30.542,-1597.961081135,-1607.134007697,-1616.0239277,-1488.219797179
gdb_22939,CC12NC1CCC2=NO,2.53709,1.50228,1.06573,1.7222,79.32,-0.2287,0.0128,0.2415,1155.9015,0.159802,-419.163993,-419.155467,-419.154523,-419.196786,33.127,-1787.3527099701,-1798.8888354261,-1809.557743444,-1658.059500592
gdb_103941,CC1(CO)CC2(CO2)C1,3.05174,1.07812,0.95372,1.9549,78.7,-0.2582,0.0629,0.3211,1312.8638,0.180579,-424.192596,-424.18318,-424.182235,-424.226709,35.95,-1965.8338398221,-1978.589215265,-1990.443487784,-1824.3581707181
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_91418,CC1CC2CC(C2)C1C,2.39393,1.58681,1.23154,0.1412,91.15,-0.2702,0.0758,0.346,1171.5592,0.232058,-352.363331,-352.354829,-352.353884,-352.395687,35.386,-2345.6380546351,-2362.5224392981,-2376.748695837,-2176.8299760181
gdb_52508,CC#CC(=O)C(=O)C#C,4.51625,0.82718,0.70219,1.4513,78.59,-0.2586,-0.1064,0.1522,1528.2598,0.084362,-419.382715,-419.372766,-419.371822,-419.420704,32.463,-1458.9967030491,-1464.309194243,-1471.4201262311,-1373.437105917
gdb_44909,O=C1CC2CC=CC1N2,2.75917,1.72101,1.48382,2.3025,76.28,-0.2177,-0.018,0.1997,952.3796,0.151178,-401.978718,-401.971836,-401.970892,-402.00986,28.271,-1820.0377712531,-1831.7175962701,-1841.793508283,-1696.7021323211
gdb_8212,CC12COCC1(C)O2,2.75715,2.41757,1.58942,2.5495,67.52,-0.2486,0.0812,0.3298,865.7479,0.152621,-384.939056,-384.931046,-384.930102,-384.970927,30.059,-1710.9258788241,-1721.89724618,-1731.973785702,-1590.541414719
gdb_41189,C1CC23CC(CCC2)C13,2.68333,1.67605,1.50724,0.0867,89.88,-0.2235,0.0751,0.2986,1032.1068,0.2098,-351.077791,-351.070615,-351.069671,-351.108728,31.405,-2166.801754689,-2182.7411107981,-2195.782002836,-2010.474202573
gdb_53534,CC#CCC1(CCC1)C,3.29457,0.81967,0.7783,0.2251,94.43,-0.2409,0.0573,0.2982,1635.4198,0.20395,-351.132246,-351.121668,-351.120724,-351.169018,38.406,-2200.9727572841,-2214.7773277751,-2227.818219813,-2048.3067201831
gdb_64469,CC1(COCOC=N1)C,2.63222,1.48686,1.22539,1.3041,76.52,-0.2439,0.0158,0.2597,1107.1237,0.171233,-440.292579,-440.283861,-440.282917,-440.325612,33.543,-1879.9699008251,-1892.274097297,-1903.5360013201,-1744.193895968
gdb_77038,CN1C(CC#N)C1C=O,2.823,1.12509,1.04366,4.1959,74.86,-0.2497,-0.0563,0.1934,1202.4989,0.134293,-417.993821,-417.984607,-417.983663,-418.028234,32.591,-1680.910868336,-1690.238162112,-1699.72107812,-1566.00518531
gdb_119121,CCOC1(CC1)C(=O)N,2.44854,1.23991,0.94263,3.0043,76.31,-0.2367,0.0294,0.2661,1312.1559,0.16938,-440.306034,-440.29619,-440.295246,-440.341007,36.496,-1888.4130344201,-1900.0106557581,-1911.272559781,-1753.8543970231
gdb_63574,CC1(C)CC11CCC=C1,2.97833,1.25557,1.06583,0.1964,93.06,-0.2141,0.0299,0.244,1260.5394,0.205777,-351.165924,-351.156685,-351.155741,-351.199442,36.289,-2222.1060053861,-2236.7508104281,-2249.791702466,-2067.398053999
gdb_124894,CC1(CO1)C1=CNN=C1,3.70783,1.21452,1.01231,1.0314,73.81,-0.2347,0.0185,0.2532,1168.1577,0.137159,-418.009382,-418.001397,-418.000453,-418.042432,30.022,-1690.6755358851,-1700.774038222,-1710.25695423,-1574.9145580921
gdb_109309,CCC1=CCCC12CC2,2.09188,1.56076,1.06494,0.1263,92.55,-0.2116,0.0309,0.2425,1257.2397,0.206578,-351.165786,-351.156653,-351.155709,-351.199545,35.503,-2222.0194091441,-2236.7307301401,-2249.771622178,-2067.4626874261
gdb_119230,CCCC1(NC1C)C=O,1.93724,1.1834,0.86065,2.4038,85.21,-0.2539,-0.0275,0.2264,1467.3276,0.192073,-404.349126,-404.338696,-404.337752,-404.384961,37.637,-2051.7868850971,-2064.7945191581,-2077.242415191,-1904.654222358
gdb_59665,CC(C)C1CCC11CO1,2.39198,1.33865,0.96463,1.7811,85.57,-0.2547,0.0749,0.3296,1314.7348,0.204605,-388.268622,-388.259033,-388.258089,-388.302712,36.755,-2149.8740719051,-2164.2986212881,-2177.339513326,-1995.2690319941
gdb_32241,CNc1c(nccn1)O,2.69279,1.59036,1.00693,1.6145,78.02,-0.2002,-0.0205,0.1797,1132.2538,0.12627,-434.129932,-434.121738,-434.120793,-434.162881,30.281,-1617.717574491,-1626.795747194,-1635.685039688,-1508.270592256
gdb_35407,N#CC1NC2C3CC3C12,3.08957,1.55094,1.30437,4.776,75.22,-0.2419,0.0164,0.2583,993.2177,0.138034,-380.810632,-380.803543,-380.802599,-380.842134,28.423,-1702.633974898,-1713.295352808,-1722.778268816,-1586.157636845
gdb_60695,NC(C=O)=NCC1CO1,4.42928,0.86547,0.77263,3.3522,73.71,-0.2406,-0.0603,0.1803,1437.3102,0.135214,-455.134037,-455.125169,-455.124225,-455.168146,32.18,-1632.221817517,-1641.765601898,-1651.248517906,-1516.869348083
gdb_76428,CC1C(O)C1(N)CC#N,2.99968,1.04259,0.9595,4.7139,76.18,-0.2322,0.0275,0.2597,1301.0589,0.157781,-419.19722,-419.187027,-419.186082,-419.232399,36.764,-1808.2029515131,-1818.693019466,-1829.361299975,-1680.406978609
gdb_55936,NC(=O)NC1CC2CC12,4.21711,0.92031,0.84193,3.4588,76.79,-0.2385,0.0591,0.2976,1397.6666,0.160587,-419.218279,-419.20954,-419.208596,-419.253181,33.051,-1821.417663544,-1832.820129583,-1843.489037601,-1693.447870647
gdb_55075,NC(=O)C1CN1CC=O,3.58211,0.87012,0.78757,5.5311,71.36,-0.2402,-0.0202,0.22,1438.1472,0.133567,-455.148597,-455.138884,-455.13794,-455.184738,33.5,-1641.358348557,-1650.371887833,-1659.854803841,-1527.280977411
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_124101,c1c2c(n[nH]1)OCOC2,3.69969,1.611,1.15784,3.4574,66.35,-0.2232,0.0176,0.2408,984.9705,0.116831,-453.957228,-453.950659,-453.949715,-453.988196,25.698,-1521.61519865,-1530.824520734,-1539.121444732,-1417.6626852191
gdb_64649,CC1(CC#C)C2CC1O2,3.24972,1.22609,1.08909,1.8933,80.94,-0.2397,0.0535,0.2931,1172.5394,0.157182,-385.783748,-385.775121,-385.774177,-385.81693,33.667,-1846.2965128671,-1857.7705149321,-1868.43942295,-1717.8636183281
gdb_55557,C1CN1C(=O)NC(=O)N,4.06472,0.94101,0.82637,5.1731,68.45,-0.2522,0.001,0.2533,1371.8717,0.12439,-471.243669,-471.23465,-471.233706,-471.27873,31.955,-1552.412712861,-1560.97256313,-1569.862483133,-1444.035005962
gdb_45253,O=C1CC2CC3CN3C12,2.98167,1.68537,1.33195,3.566,74.48,-0.2284,-0.0302,0.1982,980.4873,0.149174,-401.929921,-401.922807,-401.921862,-401.961571,28.529,-1789.41721458,-1800.9514575091,-1811.026742013,-1666.40035022
gdb_56337,NC(=O)NCCOC=N,2.49225,0.98643,0.81426,2.1492,70.75,-0.2492,0.0265,0.2758,1428.8867,0.14731,-472.437704,-472.427548,-472.426603,-472.474838,35.122,-1673.828801762,-1683.452279786,-1693.52756429,-1553.380959248
gdb_27385,c1c([nH]c(nc1=O)N)N,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_1382,N=COC(=O)C=O,9.27822,1.42431,1.23476,2.0651,48.04,-0.2804,-0.1056,0.1748,862.1107,0.064543,-396.470299,-396.463344,-396.4624,-396.502059,22.343,-1036.372529094,-1040.895613966,-1046.228812957,-971.279765506
gdb_83624,CC1C2OCC2=CC1=O,3.07912,1.52699,1.15775,2.7173,75.6,-0.2409,-0.0537,0.1872,1050.1052,0.136283,-421.81599,-421.808242,-421.807298,-421.848316,29.412,-1730.1954251961,-1740.443274675,-1749.926190683,-1614.340321053
gdb_361,CCC(=O)OC,9.53439,2.13951,1.80586,1.6323,50.2,-0.268,0.0192,0.2871,694.4729,0.118017,-307.61045,-307.602997,-307.602053,-307.642398,24.367,-1312.76137818,-1320.526802055,-1328.232612575,-1224.05043085
gdb_26273,CC(C)c1ncncn1,3.5841,1.15594,1.0794,0.8432,78.72,-0.2659,-0.0479,0.218,1198.3851,0.149307,-398.19249,-398.184073,-398.183128,-398.226398,30.593,-1793.3065153621,-1804.0224865551,-1814.097771059,-1671.3463761581
gdb_30383,CN=c1nccncn1,3.12752,1.50605,1.20215,2.9118,76.92,-0.2457,-0.1014,0.1443,1036.73,0.113408,-412.979689,-412.971913,-412.970969,-413.012261,28.172,-1511.510421223,-1519.962339944,-1528.259263942,-1408.460265734
gdb_15529,CC1=CCNC1C#N,2.98146,1.96687,1.28662,4.7109,71.09,-0.2355,0.0047,0.2402,941.6864,0.131354,-342.801253,-342.793435,-342.792491,-342.833604,28.348,-1600.596618935,-1609.911362531,-1618.801910043,-1493.780154428
gdb_65694,CC1(CC1C#N)NC=O,2.60296,1.20469,1.05573,6.5524,74.25,-0.2646,0.0079,0.2725,1189.2036,0.134873,-418.037225,-418.027986,-418.027042,-418.0716,33.248,-1708.147268972,-1717.458875023,-1726.941791031,-1593.2177406041
gdb_15774,CC(CC#N)C1CC1,4.4834,1.08334,0.94662,4.1618,75.86,-0.2912,0.0375,0.3287,1240.177,0.164999,-327.938462,-327.929699,-327.928755,-327.972083,31.953,-1834.958052746,-1846.3460860781,-1857.015621605,-1709.1901889301
gdb_90592,CC1C2C(O)CN2C1=O,2.21466,1.79096,1.33122,3.9266,72.01,-0.2361,0.0019,0.238,1023.6908,0.14758,-439.068526,-439.060098,-439.059154,-439.10165,31.584,-1739.7172467621,-1750.426315356,-1760.502227369,-1617.369306996
gdb_43285,O=C1C=CC2=CCCC12,3.09838,1.60263,1.10087,3.3943,84.74,-0.2257,-0.0625,0.1632,1065.0556,0.138459,-384.735832,-384.728865,-384.72792,-384.767228,27.7,-1816.5714115371,-1827.3099730541,-1836.792261553,-1700.388747696
gdb_116548,CCN=C(C#N)NC=N,1.90765,1.26481,0.79309,2.5446,82.57,-0.2517,-0.0548,0.1969,1425.1476,0.134998,-414.197095,-414.187127,-414.186183,-414.233295,34.143,-1647.592022963,-1656.445547444,-1665.928463452,-1533.447508354
gdb_81867,CC1C2CC2(O)CC1=O,2.80616,1.4174,1.08667,2.3961,74.77,-0.2402,-0.0205,0.2197,1139.0913,0.158259,-423.047062,-423.03846,-423.037515,-423.079978,33.47,-1874.8525649301,-1886.3416272111,-1897.00990772,-1745.996729325
gdb_52450,N=COCCCNC=O,6.44132,0.46495,0.45467,3.0194,77.21,-0.2579,0.0187,0.2765,2321.3661,0.15809,-456.363206,-456.352666,-456.351721,-456.402154,34.649,-1775.684807624,-1785.9565024451,-1796.624782954,-1649.997892469
gdb_108103,CCC12CC3OC1C2O3,3.55911,1.33614,1.29875,2.013,72.7,-0.2357,0.0893,0.325,1067.1525,0.160897,-423.018855,-423.01149,-423.010546,-423.050791,29.422,-1857.152418567,-1869.417709481,-1880.086617499,-1727.6816241421
gdb_71549,CC12CC3C1OC23C=O,2.6306,1.50494,1.40063,4.3233,74.12,-0.2452,-0.0371,0.208,1016.1655,0.133806,-421.74313,-421.735198,-421.734254,-421.775574,30.174,-1684.4751194561,-1694.6075072791,-1704.0904232871,-1568.6940613751
gdb_34969,C#CC1C2CC3CC2C13,4.0708,1.33859,1.28134,0.6835,84.91,-0.2529,0.0479,0.3008,1047.2059,0.161554,-348.6897,-348.682759,-348.681814,-348.720784,29.301,-1923.9563991981,-1936.489008946,-1947.157289455,-1794.463014449
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_79089,CC1C2C3C=CC2C13C,2.89824,1.59948,1.36837,0.3246,86.86,-0.2152,0.01,0.2253,1053.4441,0.182941,-349.911065,-349.903074,-349.90213,-349.942874,32.692,-2062.5223090691,-2076.1731398551,-2088.028039883,-1920.1129065731
gdb_104323,OCC1(O)CCC2NC12,2.98512,1.28752,1.19823,1.6153,74.04,-0.235,0.0647,0.2997,1127.2058,0.171907,-440.26665,-440.258035,-440.257091,-440.299559,33.858,-1863.6992199641,-1876.0680498631,-1887.329953886,-1727.845403991
gdb_90860,CC1CC2C3OC(=N1)C23,3.78055,1.50288,1.26315,3.5133,76.0,-0.2296,-0.0268,0.2028,1020.2923,0.148155,-401.86887,-401.861709,-401.860765,-401.900038,29.308,-1751.1071626211,-1762.6119126271,-1772.68782464,-1627.7878389231
gdb_26439,OC(C=O)C1=CC=CN1,3.72626,1.07804,0.9956,0.6045,73.6,-0.2083,-0.0402,0.1681,1202.7674,0.124906,-437.927459,-437.919387,-437.918442,-437.961003,29.934,-1651.5390545731,-1660.694410883,-1669.583703377,-1542.825630359
gdb_100093,CC(=O)CC(C)(C)OC,2.25726,1.14966,1.03602,2.7372,82.51,-0.234,-0.0057,0.2282,1350.5305,0.200948,-425.447497,-425.436011,-425.435067,-425.484498,41.174,-2125.4438915171,-2138.6774288181,-2151.718320856,-1972.409506633
gdb_130804,c1c(onn1)C#CC=O,8.62812,0.66787,0.61989,0.7141,77.75,-0.2865,-0.1139,0.1726,1612.8881,0.064601,-451.492232,-451.484605,-451.483661,-451.525922,25.47,-1230.5112635141,-1235.5024701,-1241.427410078,-1155.008753125
gdb_125895,CC1CC2=C(C1)C=NO2,4.49521,1.1879,0.97521,3.6581,77.74,-0.2379,-0.0048,0.2332,1200.1979,0.149999,-401.956389,-401.948952,-401.948008,-401.988427,28.908,-1806.0261227921,-1817.3576803141,-1827.433592327,-1683.2527319241
gdb_114204,CCC1CC2(CO2)C1C,3.09066,1.03714,0.87467,1.8025,86.06,-0.2547,0.0732,0.3279,1431.8157,0.204434,-388.268765,-388.258986,-388.258042,-388.303443,36.882,-2149.963805692,-2164.2691283651,-2177.310020403,-1995.7277410731
gdb_115255,CCC1OCC(=C1)C#N,5.04885,0.84815,0.76748,3.4841,82.7,-0.2555,-0.0509,0.2046,1478.5435,0.14744,-401.975686,-401.966729,-401.965785,-402.010145,32.01,-1818.1351639651,-1828.512907807,-1838.58881982,-1696.8809723861
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_129127,N=C1N=CN=NN1C=O,2.88972,1.71897,1.08029,2.9377,66.27,-0.2751,-0.1248,0.1503,996.1843,0.077862,-464.961718,-464.954441,-464.953497,-464.994724,25.516,-1215.296052791,-1221.394185253,-1227.912121236,-1132.010548275
gdb_110512,COC1C2C3CC1(C)C23,2.57636,1.52691,1.23378,1.0815,82.6,-0.238,0.0927,0.3307,1128.1662,0.182062,-387.03805,-387.029428,-387.028484,-387.071184,33.337,-2005.530686671,-2018.784931769,-2030.639831797,-1863.6967099281
gdb_90904,CC1CC2C3OC12C=C3,3.45468,1.51399,1.41411,1.993,79.9,-0.2267,-0.0062,0.2205,1001.404,0.159033,-385.755931,-385.748605,-385.74766,-385.787093,30.666,-1828.841095014,-1841.1314862881,-1851.799766797,-1699.1406322951
gdb_85902,CC1CC(C)(C)C2CC12,2.49468,1.35151,1.1838,0.2135,91.62,-0.2606,0.0823,0.3429,1242.5366,0.229414,-352.373731,-352.364318,-352.363374,-352.406843,38.122,-2352.1641482351,-2368.4768721991,-2382.703756247,-2183.830466422
gdb_44978,N=C1NC2(CC2O1)C#N,3.83951,1.27014,1.08563,3.3395,68.56,-0.2506,0.0017,0.2523,1068.172,0.102201,-432.874437,-432.86714,-432.866196,-432.906284,27.958,-1457.73478245,-1465.598725238,-1473.302653231,-1360.967247069
gdb_43991,O=C1NC23CC12OCC3,2.95424,1.66805,1.50937,4.3365,68.12,-0.2439,0.0031,0.247,923.0191,0.125857,-437.857399,-437.850475,-437.849531,-437.888613,27.597,-1607.575774033,-1617.4515106751,-1626.341430678,-1497.400253849
gdb_123125,C(CCOC(=O)N)CO,7.05007,0.46347,0.4397,3.759,73.28,-0.2646,0.0589,0.3235,2382.2952,0.169266,-477.463921,-477.452974,-477.45203,-477.501925,37.379,-1850.8126951401,-1861.717546542,-1872.979450565,-1717.90001385
gdb_127104,CN(C)c1c[nH]nc1O,2.67195,1.33311,1.08204,4.0221,74.37,-0.2155,0.0255,0.2411,1173.6211,0.148417,-435.266035,-435.25707,-435.256126,-435.300308,33.051,-1702.780812004,-1713.152280756,-1723.228192769,-1580.793689913
gdb_106070,OCC12C3CC1(O)CC23,2.42134,1.63939,1.36651,2.3353,74.89,-0.2392,0.0608,0.2999,1029.8996,0.159134,-422.969105,-422.960686,-422.959741,-423.002149,32.575,-1825.9338458171,-1837.537742245,-1848.206022754,-1697.158331364
gdb_93625,CC1C(O)CNC1C#N,2.12207,1.59103,1.29534,5.6591,74.89,-0.239,0.0344,0.2734,1084.3187,0.15984,-419.216872,-419.207635,-419.206691,-419.250834,34.063,-1820.5347583811,-1831.624724938,-1842.293632956,-1691.975107024
gdb_56778,OC(C#C)C12CCC1N2,3.00206,1.27815,1.04425,2.9008,77.29,-0.2602,0.0385,0.2987,1176.2415,0.147076,-401.86577,-401.857225,-401.856281,-401.899032,32.846,-1749.1618847211,-1759.7981622711,-1769.874074284,-1627.156564869
gdb_33397,C#CC(C#N)C1COC1,2.25776,1.34388,0.88938,3.1117,74.21,-0.2641,0.0037,0.2678,1250.4827,0.122997,-400.693766,-400.684869,-400.683925,-400.728388,31.33,-1641.570446599,-1650.2087354931,-1659.098655496,-1533.789500759
gdb_85853,CC1CC(C)(C)C1(C)C,2.00733,1.37044,1.26273,0.0558,95.27,-0.2695,0.0736,0.3432,1283.9747,0.249861,-353.566688,-353.55581,-353.554866,-353.600937,43.255,-2472.903782434,-2490.0743112011,-2505.487187259,-2291.912616582
gdb_115519,OCC1COC(CO)O1,2.22837,1.46162,1.11513,2.8963,67.37,-0.2536,0.069,0.3226,1152.022,0.159288,-497.290296,-497.281264,-497.28032,-497.324762,32.994,-1754.1323835101,-1765.3503619031,-1776.0192699211,-1625.737139511
gdb_1512,CCC(=O)COC,8.41075,1.18516,1.0677,3.4827,62.09,-0.2436,-0.0086,0.235,1119.7258,0.145021,-346.861026,-346.852067,-346.851122,-346.895676,29.599,-1565.809402502,-1575.296083564,-1584.779627081,-1456.295904313
gdb_72872,CC12CN(C=O)C1CO2,3.39741,1.19223,1.02556,3.8812,74.68,-0.2444,0.0207,0.2652,1190.2177,0.146851,-439.074977,-439.066476,-439.065532,-439.109052,31.052,-1743.765307321,-1754.4285677581,-1764.504479771,-1622.014128614
gdb_95252,OC1CCC2OC2CC1,2.59798,1.4434,1.14511,2.8823,77.16,-0.2538,0.0617,0.3155,1137.0909,0.184492,-424.221114,-424.212924,-424.21198,-424.253444,32.875,-1983.7291414841,-1997.2538429611,-2009.108742989,-1841.134623833
gdb_45880,O=C1CC=CCC2NC12,2.23752,1.81121,1.25726,3.0448,77.86,-0.2335,-0.0144,0.2191,1042.3061,0.149778,-401.948814,-401.941172,-401.940228,-401.981149,29.72,-1801.2727421171,-1812.4756602941,-1822.551572307,-1678.685721422
gdb_68202,OC12CN(C1)C(C2)C#N,3.72046,1.23116,1.14422,3.8031,71.91,-0.2504,0.0149,0.2652,1084.2556,0.137708,-417.979949,-417.972423,-417.971479,-418.011767,29.746,-1672.206063488,-1682.5925924561,-1692.075508464,-1555.671994607
gdb_80386,CC1C2CC(C)(C)C12C,2.08895,1.52169,1.29999,0.1936,92.82,-0.2391,0.0819,0.321,1204.1869,0.227574,-352.341321,-352.331213,-352.330269,-352.375016,39.955,-2331.826581545,-2347.7031867541,-2361.930070802,-2163.8587374791
gdb_43822,O=C1CC2(CC2)C2CC12,2.90051,1.46631,1.14953,3.156,79.67,-0.232,-0.0085,0.2235,1103.0939,0.160356,-385.899052,-385.891465,-385.890521,-385.931071,30.663,-1918.650810603,-1930.7774220281,-1941.446330046,-1789.488123097
gdb_52330,C1COC(O1)CNC=O,3.18962,1.18296,1.00588,2.1612,68.23,-0.242,0.0283,0.2702,1200.2648,0.148494,-476.243126,-476.23438,-476.233436,-476.277732,30.89,-1712.6044653991,-1723.113358622,-1733.189270635,-1590.930470299
gdb_72918,OC12COC1C1NC1C2,2.70876,1.83185,1.42344,2.8683,70.05,-0.2344,0.0604,0.2947,948.4765,0.149171,-439.039782,-439.032453,-439.031509,-439.071225,29.597,-1721.6801280661,-1733.078829051,-1743.154741064,-1598.2773456711
gdb_57531,CC(C)(C)CC1COC1,3.17779,0.86589,0.8237,2.0196,88.33,-0.2408,0.0628,0.3037,1562.6267,0.227253,-389.478775,-389.468224,-389.467279,-389.514556,39.483,-2281.404350868,-2297.0023420811,-2311.22859862,-2114.4894669041
gdb_78954,CC1C2C3C4C(N24)C13O,2.49711,2.10606,1.5645,1.1207,73.35,-0.2261,0.0643,0.2904,911.934,0.147734,-401.857834,-401.850433,-401.849489,-401.889212,29.839,-1744.1819732971,-1755.5361211431,-1765.612033156,-1620.9944264891
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_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_120171,OCCC1C2CC1(O)C2,3.32873,0.8953,0.81366,1.9312,79.52,-0.258,0.0789,0.3369,1476.7628,0.182126,-424.168196,-424.158983,-424.158039,-424.202637,34.963,-1950.5226202221,-1963.4053799921,-1975.26028002,-1809.2527740701
gdb_93478,OC1CCC(=O)OC1=N,2.98444,1.39701,0.98904,1.3602,67.08,-0.2809,-0.0271,0.2538,1130.5137,0.124878,-475.075924,-475.068003,-475.067059,-475.108781,29.895,-1608.0263254951,-1617.275808155,-1626.165728158,-1498.6257789261
gdb_39159,C1C2CCC3=CCOC123,3.01918,1.75981,1.29261,1.5169,82.4,-0.2046,0.0207,0.2253,1009.8087,0.161618,-385.887714,-385.880612,-385.879668,-385.919013,29.11,-1911.5361135611,-1923.9670668511,-1934.635974869,-1781.9216195751
gdb_58795,CC(O)C12CC1C(=N)O2,3.47449,1.14993,1.01103,3.2178,74.21,-0.2589,0.0188,0.2777,1213.5513,0.146225,-439.056567,-439.04778,-439.046835,-439.090104,33.225,-1732.2128666311,-1742.696659494,-1752.771943998,-1610.1240880821
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_133174,Cc1cc(=O)[nH]nc1F,3.11992,1.38338,0.9641,2.6999,67.99,-0.2395,-0.0658,0.1738,1118.1489,0.101188,-478.018487,-478.010902,-478.009958,-478.050715,28.272,-1463.495942579,-1471.179162775,-1478.883090768,-1367.1067951251
gdb_55931,NC(=O)CC1CC2NC12,4.02763,0.94095,0.86497,2.584,75.45,-0.2273,0.0367,0.2641,1364.5425,0.159656,-419.195635,-419.186636,-419.185692,-419.231266,33.122,-1807.208349748,-1818.447663447,-1829.116571465,-1679.696010912
gdb_30263,CC1CN2C=CC=C2O1,4.54996,1.2925,1.04657,3.0398,78.85,-0.179,0.0535,0.2325,1143.5651,0.149926,-401.985588,-401.978014,-401.97707,-402.017676,29.556,-1824.348758083,-1835.594346872,-1845.670258885,-1701.606742665
gdb_93250,CC1OCC(=O)C(C)O1,2.70426,1.40223,0.97632,2.0783,72.29,-0.2341,-0.0305,0.2036,1217.934,0.157489,-460.188762,-460.17969,-460.178746,-460.222717,33.517,-1827.0947374671,-1838.2882430091,-1848.957151027,-1698.6348600411
gdb_43656,N=C1OC(OC1=N)C#C,3.13722,1.32758,1.05069,4.1806,68.72,-0.2825,-0.047,0.2355,1095.5389,0.088472,-452.71836,-452.710615,-452.70967,-452.751448,28.284,-1372.0659987521,-1378.760264764,-1385.870569243,-1282.814766173
gdb_29716,Cc1c(n(c(n1)O)C)C,2.34159,1.61349,0.97264,2.2542,79.66,-0.1863,0.0573,0.2436,1220.1831,0.158636,-419.267425,-419.257541,-419.256597,-419.302143,35.229,-1852.257220858,-1862.941189092,-1873.61009711,-1724.171966305
gdb_68717,CC12CC1(C#N)N1CC21,2.36517,1.71434,1.36309,4.5741,77.6,-0.2526,0.0057,0.2583,1007.7698,0.136191,-380.825347,-380.817452,-380.816508,-380.857569,30.404,-1711.8677698331,-1722.0233754891,-1731.506291497,-1595.8432382601
gdb_42600,O=C1C2C3C4CN2C1C34,3.96964,1.73474,1.62131,3.5486,70.37,-0.2417,-0.0058,0.2359,847.3361,0.127871,-400.729499,-400.723759,-400.722815,-400.759438,24.451,-1663.993225696,-1674.612560503,-1683.502480506,-1553.273655209
gdb_115287,COC1CCC(C)(O)C1,3.44496,0.95589,0.91135,2.2067,82.34,-0.2434,0.0676,0.3109,1431.199,0.204538,-425.435881,-425.42591,-425.424966,-425.470964,37.856,-2118.1547469731,-2132.338960409,-2145.379852447,-1963.9167998271
gdb_94218,CC1CCC1(O)CC#N,3.15153,1.07548,0.9756,3.2816,79.38,-0.2743,0.0237,0.298,1289.8473,0.169636,-403.1622,-403.152641,-403.151697,-403.1966,35.683,-1934.8317576771,-1946.6088465891,-1957.870750612,-1800.169581295
gdb_85887,CC1(C)CC(O)C1C=O,1.81684,1.67873,1.16203,2.4186,78.59,-0.2433,-0.0202,0.2231,1173.8635,0.179204,-424.226123,-424.216023,-424.215079,-424.261074,37.367,-1986.872334065,-1999.1984933521,-2011.05339338,-1845.9225175031
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_123435,C(C1CN1)C1=NC=NO1,4.85342,0.96625,0.90556,2.5532,70.04,-0.2559,-0.0272,0.2287,1281.5048,0.126151,-434.038878,-434.031213,-434.030269,-434.07287,27.369,-1560.580370005,-1569.990494969,-1578.880414972,-1451.787879657
gdb_65073,CC1(CO1)C1(CC1)C=O,2.66823,1.31164,1.16011,2.0166,75.59,-0.2537,-0.0278,0.2259,1144.8861,0.156539,-423.008561,-422.999347,-422.998403,-423.042643,34.088,-1850.6928409211,-1861.797867694,-1872.466775712,-1722.56868081
gdb_132834,c1cc(c(nc1)F)C#N,3.03792,1.54581,1.02451,4.8433,70.77,-0.2807,-0.0762,0.2044,1037.1277,0.079442,-439.71054,-439.703831,-439.702887,-439.741984,24.855,-1407.274901233,-1413.731341334,-1420.249277317,-1324.020772167
gdb_70493,CC12CC1CC=C2C#N,2.63765,1.51938,1.11973,4.447,83.88,-0.2489,-0.0412,0.2077,1113.0714,0.148489,-364.839105,-364.830992,-364.830048,-364.87153,31.327,-1869.1052099991,-1880.0131989461,-1890.089110959,-1746.8306887861
gdb_79142,CC1CC2C3C2C1C3O,2.46859,1.70324,1.23036,1.7827,80.68,-0.2422,0.0859,0.3282,1085.97,0.18427,-387.072004,-387.064101,-387.063157,-387.103953,32.34,-2026.8371272571,-2040.5425513261,-2052.397451354,-1884.2595523491
gdb_44262,O=C1NC2C1CCC2=O,3.15825,1.44777,1.18754,1.4547,68.69,-0.2433,-0.0369,0.2064,1027.2839,0.125782,-437.936618,-437.929174,-437.92823,-437.968947,28.249,-1657.2864095041,-1666.835841466,-1675.725761469,-1547.810561855
gdb_60333,CC(O)CNC(=N)C=O,4.41125,0.67965,0.60306,3.8252,76.6,-0.2346,-0.0647,0.1699,1801.0958,0.157199,-456.356265,-456.345988,-456.345044,-456.392424,36.415,-1771.3292676551,-1781.765997343,-1792.434905361,-1643.8922298991
gdb_123236,COCCOCCC=O,11.77541,0.39674,0.39173,2.7754,78.93,-0.2549,-0.0265,0.2283,2703.0001,0.17844,-461.34516,-461.333832,-461.332888,-461.384165,36.865,-1924.8932701351,-1936.448220861,-1948.3031208891,-1786.231351387
gdb_5997,CC(C)(CO)COC,4.05624,1.0457,1.03285,2.2681,75.25,-0.2512,0.0705,0.3217,1274.8642,0.196915,-387.330149,-387.319507,-387.318563,-387.365325,37.833,-1955.6550163331,-1968.528990977,-1980.977514519,-1810.6025459291
gdb_1398,NC(CC#C)C#N,6.89864,1.43128,1.24299,2.3425,60.22,-0.2691,0.0174,0.2865,901.0198,0.100805,-303.468081,-303.460314,-303.45937,-303.500018,27.234,-1295.718861249,-1302.399322063,-1309.511509069,-1211.140688193
gdb_14037,C1C=CCC12COC2,4.61165,1.58553,1.47158,1.8879,71.72,-0.2427,0.0212,0.2639,908.3514,0.15517,-347.791647,-347.784548,-347.783604,-347.823871,26.832,-1755.101257406,-1766.64491297,-1776.721452492,-1635.19432765
gdb_101995,OCC(C=O)C#CC#N,3.30173,0.71013,0.60173,3.7415,78.84,-0.2727,-0.0678,0.2049,1705.9565,0.098326,-436.667787,-436.658182,-436.657238,-436.703708,32.116,-1488.935157439,-1495.351436964,-1503.055364957,-1395.08428389
gdb_97825,OCC#CC1CC=CC1,5.63541,0.62377,0.59193,1.9069,86.59,-0.2441,0.0211,0.2652,1871.0853,0.159343,-385.866526,-385.857198,-385.856254,-385.90297,33.336,-1898.2404528691,-1909.2745711251,-1919.943479143,-1771.8544926881
gdb_75785,CC1(OC(=N)C1O)C=O,2.44387,1.32689,1.22031,2.0105,66.85,-0.2662,-0.047,0.2193,1097.7494,0.120782,-475.022803,-475.013335,-475.012391,-475.057787,33.056,-1574.6924199061,-1582.971146143,-1591.861066146,-1466.62658498
gdb_107288,COC12CC1C1COC21,3.45095,1.33813,1.19207,0.8022,74.75,-0.2362,0.0662,0.3024,1102.8663,0.158968,-422.946387,-422.938403,-422.937459,-422.978974,30.839,-1811.6780963551,-1823.5549591981,-1834.223867216,-1682.6158102891
gdb_111903,CC1=NC(CO)C(=O)N1,2.20336,1.44821,0.92062,4.656,70.9,-0.2498,-0.018,0.2318,1242.5666,0.136232,-455.201751,-455.192952,-455.192008,-455.235551,32.039,-1674.7129619431,-1684.300044445,-1693.782960453,-1559.166592228
gdb_124181,CC#CCc1cnn[nH]1,4.82475,0.8224,0.70921,5.3481,78.36,-0.2474,0.0077,0.2551,1541.3058,0.124717,-396.908083,-396.89918,-396.898236,-396.945001,30.279,-1615.181183113,-1623.8150794441,-1632.704999447,-1508.4808077711
gdb_47472,C#CCN1CCNC1=O,2.77809,1.2772,1.02206,3.7958,74.4,-0.2413,0.0372,0.2785,1185.1586,0.137232,-418.018875,-418.010342,-418.009398,-418.052612,31.335,-1696.632478822,-1706.387106227,-1715.870022235,-1581.302599712
gdb_8453,CC1=CC2(O)CC1C2,4.19498,1.7018,1.50424,1.5149,73.16,-0.217,0.0199,0.2369,906.4066,0.153829,-347.777803,-347.770426,-347.769482,-347.808836,29.531,-1746.41402281,-1757.783230872,-1767.859770394,-1625.759729835
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_24157,c1cocc1CN2CC2,3.75038,1.07749,1.04313,0.9267,77.29,-0.2248,0.0108,0.2356,1208.0339,0.149079,-401.934744,-401.926898,-401.925954,-401.967964,29.602,-1792.4436904871,-1803.5185968281,-1813.594508841,-1670.412015257
gdb_25154,c1nc(nc(=O)o1)C#N,3.86644,1.30177,0.97388,4.0367,62.22,-0.3208,-0.1344,0.1863,1059.1245,0.054808,-467.655025,-467.64818,-467.647236,-467.687013,23.9,-1184.0611648071,-1188.653903178,-1193.985847151,-1113.868008067
gdb_129337,N=C1[N-]C(NC=[NH2+])=NO1,7.12671,0.8444,0.75495,14.7548,76.64,-0.1517,-0.0825,0.0692,1406.4804,0.102277,-466.13463,-466.12658,-466.125636,-466.167732,29.39,-1323.457269085,-1330.847442578,-1338.551370571,-1226.861043661
gdb_18044,C1CC2CC=CCC12,3.06,2.26669,1.69822,0.2979,78.29,-0.2358,0.0267,0.2625,859.6877,0.180235,-311.875439,-311.868467,-311.867522,-311.906717,27.915,-1944.014724383,-1957.4158065871,-1968.67771061,-1810.3992330131
gdb_107569,OCC12CC1CC=CC2,3.17209,1.25924,1.04069,1.491,83.65,-0.2334,0.0328,0.2661,1211.4239,0.183865,-387.090247,-387.081684,-387.08074,-387.123259,33.498,-2038.284773944,-2051.576042073,-2063.430942101,-1896.374241103
gdb_80247,CC1C2OC(=O)C1C2O,2.40322,1.65851,1.28876,4.2214,67.95,-0.2601,0.0103,0.2703,1023.3838,0.136328,-458.97487,-458.967082,-458.966137,-459.00687,30.248,-1693.2182023531,-1703.4403239631,-1712.9226124621,-1576.902506604
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_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_2595,C1CC1(CO)C#N,3.0054,2.78965,1.7256,3.2324,58.1,-0.2839,0.0232,0.3071,738.4787,0.113308,-324.57348,-324.566253,-324.565309,-324.604808,25.873,-1373.7860009211,-1381.693869339,-1389.39905235,-1282.192277245
gdb_42439,C#CCNC(=O)C1CC1,4.78218,0.73568,0.70186,3.1172,81.18,-0.2488,0.023,0.2718,1631.4336,0.146279,-401.933822,-401.924265,-401.923321,-401.969809,34.312,-1791.865127189,-1801.866365631,-1811.942277644,-1671.569769362
gdb_26058,OC(C#N)C1=CN=CO1,3.39511,1.1489,1.05474,2.3676,64.22,-0.2702,-0.0345,0.2357,1120.5469,0.090037,-452.770344,-452.762591,-452.761647,-452.80359,27.248,-1404.6864266081,-1411.375672548,-1418.486604536,-1315.534340451
gdb_12302,N=C1OCCOC1=O,3.14531,2.43727,1.4452,4.436,56.05,-0.2796,-0.0596,0.22,803.6309,0.097145,-435.768878,-435.762312,-435.761368,-435.800005,23.95,-1319.542867943,-1326.976339557,-1334.087899054,-1231.554810981
gdb_73939,CC1=C(CNC1=O)C#N,3.11589,1.30419,0.92996,2.518,76.46,-0.2664,-0.0725,0.194,1174.2142,0.113074,-416.883918,-416.875356,-416.874412,-416.917529,30.263,-1612.288366623,-1620.2476907791,-1628.5446147771,-1510.250383151
gdb_35424,C#CC1CC2CC(C1)O2,3.20293,1.35627,1.304,1.0367,79.23,-0.2392,0.0486,0.2878,1056.3699,0.160976,-385.848165,-385.840575,-385.83963,-385.879993,30.74,-1886.7187601201,-1898.8434890181,-1909.511769527,-1757.4362183951
gdb_50827,N=COC(=O)C1CCC1,4.79464,0.81053,0.75628,1.3343,76.59,-0.2727,-0.0253,0.2474,1526.0907,0.147466,-439.109075,-439.100135,-439.099191,-439.144242,31.493,-1765.162109203,-1775.5498931891,-1785.625805202,-1644.096170324
gdb_96943,CN=C1OC2C(C=O)C12,3.23821,1.09255,0.95996,2.8214,73.96,-0.2528,-0.0353,0.2175,1249.3987,0.12234,-437.852789,-437.844254,-437.84331,-437.886726,30.305,-1604.682957543,-1613.547777186,-1622.437697189,-1496.216144366
gdb_75595,CC1=CCCCCC=C1,2.45333,1.36353,1.0091,0.2124,95.33,-0.2202,-0.0002,0.22,1291.8555,0.207651,-351.177873,-351.168952,-351.168007,-351.210941,35.273,-2229.604110427,-2244.4484633311,-2257.48872786,-2074.6137799901
gdb_55278,CC(=O)N1CCC1(C)C,2.36349,1.40484,1.11026,3.5976,83.56,-0.2306,0.0362,0.2668,1227.2397,0.191955,-404.385648,-404.375186,-404.374242,-404.421538,37.711,-2074.704768795,-2087.692322568,-2100.140218601,-1927.606619051
gdb_48262,C#CCN(CC#C)C=O,1.70402,1.3903,0.86949,3.2707,77.93,-0.2586,0.0132,0.2718,1324.0309,0.121038,-400.692781,-400.683075,-400.682131,-400.728492,34.209,-1640.952350234,-1649.082984347,-1657.97290435,-1533.854761695
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_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_91250,CC1CC2CC(=O)C=C12,3.59049,1.18266,0.96652,4.2615,84.24,-0.2316,-0.0365,0.1951,1238.9943,0.159901,-385.909346,-385.901318,-385.900374,-385.941982,31.184,-1925.1103882491,-1936.9602682051,-1947.629176223,-1796.3348737961
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_85895,CC1(C)CC(O)C2CC12,2.54593,1.35912,1.19367,1.3907,84.44,-0.2522,0.0762,0.3284,1188.4519,0.205935,-388.29703,-388.287855,-388.286911,-388.330011,36.891,-2167.7003475771,-2182.3846856861,-2195.425577724,-2012.3994001851
gdb_97780,CCC#CC1NC1C#N,2.53969,0.93512,0.7387,4.1278,83.19,-0.2539,0.0047,0.2587,1550.4646,0.13513,-380.82897,-380.81942,-380.818476,-380.865476,33.174,-1714.1412349401,-1723.258313201,-1732.741229209,-1600.8049519231
gdb_81774,CC1C2CC2(C)C1(C)C,2.05113,1.62913,1.25678,0.2605,92.29,-0.2412,0.0803,0.3215,1200.1811,0.227387,-352.345321,-352.335191,-352.334247,-352.379002,40.085,-2334.3366175451,-2350.1994175561,-2364.426301604,-2166.3599883531
gdb_106300,CCC12CC(C)(C1)CO2,3.58616,1.1506,1.08429,1.5167,85.78,-0.2328,0.0855,0.3183,1268.4298,0.205694,-388.289089,-388.280069,-388.279125,-388.322296,35.733,-2162.7172986081,-2177.4989006121,-2190.53979265,-2007.5581682501
gdb_29636,Cn1c(ncnc1=O)N,2.48618,1.97923,1.11022,6.5683,70.12,-0.2457,-0.0352,0.2105,1016.7071,0.115067,-450.207273,-450.199392,-450.198448,-450.239624,29.314,-1517.645576716,-1526.030979483,-1534.327903481,-1414.200718066
gdb_53597,CC#CCN1CC1C=O,2.29263,1.0011,0.81329,3.4242,82.69,-0.2369,-0.0266,0.2104,1470.0708,0.144695,-401.894642,-401.884637,-401.883692,-401.931281,34.317,-1767.279324569,-1776.9994389791,-1787.074723483,-1647.39310261
gdb_64772,CC1(CCCC1)CC#N,2.61338,1.19733,1.05752,4.0304,84.93,-0.3105,0.0321,0.3426,1260.3149,0.195305,-367.255612,-367.246307,-367.245363,-367.289729,35.282,-2129.781861234,-2143.4960704291,-2155.943966462,-1981.8271617051
gdb_27606,C#Cc1cc(ccn1)O,3.54337,1.22317,0.90929,2.7106,81.9,-0.2442,-0.0392,0.2049,1190.6938,0.101859,-399.578036,-399.570626,-399.569682,-399.609825,28.743,-1569.291449943,-1577.0857392321,-1584.789667225,-1473.1037328781
gdb_82556,CC1C2CC3(CCC13)O2,2.78419,1.6988,1.34449,1.5025,82.18,-0.2329,0.0871,0.32,1043.8826,0.184261,-387.0443,-387.036833,-387.035889,-387.075665,31.262,-2009.4526179211,-2023.4316359141,-2035.286535942,-1866.5085777571
gdb_119634,OCCC12COCC1O2,4.34033,0.90109,0.82978,1.239,71.42,-0.2539,0.0729,0.3268,1403.1121,0.158736,-460.138177,-460.129335,-460.12839,-460.172377,32.266,-1795.3521947021,-1806.6900273141,-1817.3583078231,-1667.0460569811
gdb_23787,c1c(nc(nn1)F)N,3.99207,2.00586,1.33521,5.9256,56.02,-0.2426,-0.058,0.1846,807.3695,0.073035,-434.891029,-434.884628,-434.883684,-434.921642,23.405,-1126.83046148,-1132.589739082,-1138.515306569,-1051.565777002
gdb_33895,C#CC12CN1C1CCC21,3.90452,1.29467,1.17095,1.8321,83.27,-0.2232,0.0155,0.2386,1093.6204,0.147782,-364.706106,-364.69856,-364.697616,-364.737759,30.741,-1785.647140508,-1796.910927058,-1806.986839071,-1662.888182347
gdb_119441,CCOC12CC1C(=O)C2,4.65632,0.8679,0.81388,3.8332,77.94,-0.2409,-0.0095,0.2314,1455.2461,0.157217,-423.009605,-423.000589,-422.999644,-423.044167,33.212,-1851.3479603171,-1862.577233872,-1873.245514381,-1723.5250045261
gdb_73957,CC1=C(COCC1)C#N,2.56633,1.41714,0.94921,4.3136,81.66,-0.2574,-0.0372,0.2202,1214.5108,0.14845,-401.982685,-401.974124,-401.973179,-402.015895,31.672,-1822.5270994561,-1833.1533368621,-1843.228621366,-1700.489149136
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_84663,CC1C=CC2CC2C=C1,2.82876,1.39874,1.06804,0.1659,91.8,-0.2286,0.0216,0.2502,1205.5747,0.184777,-349.951016,-349.94286,-349.941915,-349.983929,32.599,-2087.591921128,-2101.1392129291,-2112.993485448,-1945.875288568
gdb_110684,COC1C2C3CCC2C13,4.67127,1.10668,1.05204,1.0038,83.03,-0.2454,0.0998,0.3453,1234.7822,0.184435,-387.047481,-387.039709,-387.038765,-387.079835,30.686,-2011.4487240501,-2025.2363517981,-2037.091251826,-1869.1252902871
gdb_58185,CC(C)C(O)C(C)(C)C,2.20085,1.0767,1.05535,1.4383,91.47,-0.2562,0.0624,0.3187,1433.5898,0.248812,-390.703225,-390.691303,-390.690359,-390.739399,45.486,-2421.906126004,-2438.4209078661,-2453.833783924,-2241.866891305
gdb_116276,CCC1COCC1C=O,1.90768,1.45933,0.93206,2.3839,78.71,-0.2444,-0.0236,0.2208,1312.4736,0.181914,-424.241184,-424.231618,-424.230673,-424.276628,34.171,-1996.323247114,-2008.9844962071,-2020.8387687261,-1855.682792489
gdb_107786,CC1C2C3N2CC13CO,2.55332,1.59653,1.26417,2.8326,77.8,-0.2309,0.0583,0.2892,1071.0967,0.170974,-403.07419,-403.065703,-403.064759,-403.107126,32.782,-1879.604690587,-1892.054469147,-1903.31637317,-1744.023841029
gdb_77142,CN1C(CC1=[NH2+])C([O-])=O,2.72827,1.34506,1.0109,12.1153,72.91,-0.1813,-0.0365,0.1447,1167.9405,0.134828,-455.144466,-455.135219,-455.134275,-455.179081,33.319,-1638.7661088781,-1648.0720673481,-1657.554983356,-1523.731158998
gdb_69403,OC12CC1N(C=O)C=C2,4.28476,1.12544,1.00502,2.3908,74.19,-0.2231,-0.0174,0.2058,1158.4056,0.124543,-437.897077,-437.88942,-437.888476,-437.929137,29.814,-1632.4740761351,-1641.88984868,-1650.7797686831,-1522.829428565
gdb_128058,CNC(=N)c1nc[nH]n1,4.50202,1.07462,0.87266,5.3456,73.51,-0.2137,-0.018,0.1958,1280.3015,0.127119,-430.280873,-430.272362,-430.271418,-430.314793,29.996,-1551.559300621,-1560.437925462,-1569.327845465,-1442.361439459
gdb_57875,CN(C)C(=O)C(O)C=O,2.57003,1.13491,0.9596,5.8661,71.76,-0.2478,-0.0359,0.2119,1290.5709,0.144243,-476.246118,-476.235712,-476.234768,-476.282351,35.519,-1714.4819723271,-1723.94920061,-1734.025112623,-1593.82893437
gdb_54911,CC1(C)CC([NH2+]1)C([O-])=O,3.41568,1.0202,0.93357,5.4972,75.27,-0.245,0.0193,0.2643,1327.8938,0.170451,-440.316547,-440.307342,-440.306398,-440.350856,34.671,-1895.0100365371,-1907.0086361261,-1918.270540149,-1760.0347331641
gdb_50152,C1CC12CN(C=C2)C=O,5.03837,0.98221,0.88439,3.9802,83.81,-0.2036,-0.0029,0.2007,1309.9717,0.148334,-401.970018,-401.96186,-401.960915,-402.004017,30.618,-1814.578442953,-1825.457566486,-1835.53285099,-1693.035597234
gdb_86997,CC1CC(C1)OCC=O,6.26331,0.61169,0.58923,2.9851,80.53,-0.2553,-0.0267,0.2286,1898.4963,0.179531,-424.216497,-424.206422,-424.205478,-424.253184,35.393,-1980.8319324311,-1993.173779443,-2005.0286794711,-1840.971471493
gdb_82382,OC1C2CC2CC2NC12,2.69014,1.78129,1.37652,3.0502,76.76,-0.2445,0.0616,0.3061,994.4861,0.174459,-403.11582,-403.10862,-403.107676,-403.147014,30.502,-1905.7278902571,-1918.9852729,-1930.247176923,-1769.0539200211
gdb_62288,OC1(C#C)C2C3CC1N23,3.4488,1.52797,1.33282,1.4738,73.92,-0.2501,0.0243,0.2743,973.1785,0.123617,-400.645965,-400.638346,-400.637402,-400.677684,30.127,-1611.5748888901,-1621.0151342861,-1629.905054289,-1501.9722844231
gdb_112102,CNC1C=CCOC1=N,2.30491,1.57779,1.18545,3.1891,79.03,-0.2277,-0.0081,0.2197,1122.8755,0.160669,-419.203843,-419.195106,-419.194162,-419.237593,32.393,-1812.35894362,-1823.7626646771,-1834.431572695,-1683.666260355
gdb_31235,CCc1c(cc[nH]1)NC,2.1438,1.37289,0.8961,1.4029,88.05,-0.1638,0.049,0.2128,1365.9436,0.183385,-383.301783,-383.291955,-383.291011,-383.337165,36.179,-2010.150407929,-2022.647249664,-2034.502149692,-1869.3668812521
gdb_8379,OC1CC11CC(=O)O1,5.26884,1.36162,1.25274,4.7512,58.66,-0.2727,0.01,0.2826,947.8131,0.105884,-419.675763,-419.668574,-419.66763,-419.70724,26.856,-1409.7165387521,-1417.6482525121,-1425.352808014,-1315.570735973
gdb_33859,N#CC12CC1C1CC1N2,4.06128,1.30333,1.16634,4.946,76.4,-0.2382,0.0227,0.2609,1061.6996,0.138298,-380.849549,-380.842341,-380.841397,-380.880989,29.073,-1727.0547426511,-1737.64144699,-1747.124362998,-1610.53949904
gdb_46820,O=C1CCN2CC12C#N,2.60988,1.66627,1.19076,5.9292,70.51,-0.2692,-0.0483,0.2209,1018.0222,0.113446,-416.815441,-416.807937,-416.806993,-416.847573,28.255,-1569.3184328301,-1577.9416615081,-1586.238585506,-1466.3523635471
gdb_80226,OC1C2NC(=O)C12C=O,2.30987,1.57559,1.21412,2.5491,64.31,-0.2571,-0.0454,0.2116,1023.0744,0.099617,-473.814098,-473.806019,-473.805074,-473.846938,29.328,-1444.0707739751,-1451.444004725,-1459.147305209,-1348.0305215251
gdb_120017,CCOC1C(O)CC1=O,2.15586,1.28322,0.89113,1.4326,72.98,-0.2348,-0.0379,0.1969,1338.6941,0.156299,-460.154806,-460.145025,-460.144081,-460.190577,34.862,-1805.7870418631,-1816.535643524,-1827.204551542,-1678.466720781
gdb_7924,CC1CC(=O)NC1=O,3.5404,1.79011,1.25402,1.9064,62.2,-0.2574,-0.0187,0.2387,928.6336,0.119934,-399.893404,-399.886064,-399.88512,-399.925547,26.874,-1534.017286526,-1542.742799171,-1551.040350678,-1433.551840608
gdb_122736,CCCCCC#CC=O,10.47622,0.37722,0.36824,4.238,92.76,-0.2619,-0.0565,0.2054,2881.5372,0.179434,-387.082557,-387.071301,-387.070357,-387.121839,37.509,-2033.4592297341,-2045.0606161261,-2056.915516154,-1895.4831783231
gdb_130195,c1nnc2n1c(n[nH]2)N,3.58782,1.75246,1.18004,5.3948,64.97,-0.2164,-0.006,0.2105,937.2585,0.092926,-445.102308,-445.095481,-445.094537,-445.133363,26.012,-1291.246604606,-1298.515668862,-1305.62660085,-1199.999265898
gdb_57328,CC(C)(C)C(C)(C)C#C,1.95352,1.40095,1.25485,0.508,93.84,-0.2576,0.0604,0.318,1249.1841,0.224529,-352.334728,-352.323167,-352.322222,-352.370159,44.748,-2327.689414708,-2342.6542493401,-2356.880505879,-2160.8109262661
gdb_66239,CC1(CCCO1)C1CO1,2.54175,1.39696,1.23149,1.8708,77.57,-0.242,0.0865,0.3285,1142.2678,0.182528,-424.215143,-424.206348,-424.205404,-424.248861,33.518,-1979.9822852451,-1993.1273437771,-2004.982243805,-1838.258750086
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_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_29390,c1c(nc([nH]1)CC#N)O,5.94948,0.9208,0.80131,1.0181,68.31,-0.2101,0.0126,0.2227,1311.4848,0.102342,-432.922957,-432.914946,-432.914002,-432.956809,29.022,-1488.18151913,-1495.597420492,-1503.301348485,-1392.6721392941
gdb_54461,CC(=O)C12OC1C1OC21,3.64883,1.3594,1.13243,2.6052,65.66,-0.2551,-0.0386,0.2165,1056.0408,0.10917,-457.681361,-457.673427,-457.672483,-457.714315,29.286,-1509.3812831861,-1517.734682994,-1526.0316069921,-1407.035192795
gdb_61867,CC(CC=O)CC(N)=O,4.4784,0.65908,0.64076,4.654,76.67,-0.2463,-0.0206,0.2257,1749.3692,0.167577,-440.337401,-440.32641,-440.325466,-440.375245,37.685,-1908.0961092231,-1918.9739777381,-1930.2358817611,-1775.3390501651
gdb_76972,CC1C(C=O)C1C1CO1,1.87501,1.6107,1.1245,3.8231,76.66,-0.237,-0.0136,0.2234,1166.7641,0.157763,-422.99739,-422.988253,-422.987309,-423.032065,33.143,-1843.6829378821,-1854.836282848,-1865.505190866,-1715.930890608
gdb_36103,C#CCC12OC1C1CC21,3.47874,1.22515,1.06788,1.4352,76.18,-0.2317,0.0456,0.2774,1150.6855,0.133957,-384.575743,-384.567784,-384.56684,-384.608502,31.21,-1716.114123236,-1726.2301958251,-1735.713111833,-1600.786754162
gdb_50735,O=CC1CCCOC1=O,2.36943,1.51158,1.01128,3.8831,68.98,-0.2581,-0.0323,0.2258,1150.5483,0.136131,-459.016135,-459.007896,-459.006952,-459.05003,29.84,-1719.1123612381,-1729.0514762891,-1738.5343922971,-1603.9857950441
gdb_48614,N=C1OC2CC1(C2)C=O,2.68887,1.6692,1.24125,3.3017,70.24,-0.258,-0.0368,0.2213,998.7945,0.125058,-437.882508,-437.875133,-437.874189,-437.914819,28.108,-1623.331897514,-1632.9246275971,-1641.8145476,-1513.8447547031
gdb_28664,c1c(ncc(n1)O)C#N,5.97665,1.04674,0.89074,4.9262,72.84,-0.2692,-0.077,0.1922,1172.511,0.079957,-431.735325,-431.728502,-431.727557,-431.766824,25.357,-1370.783370356,-1377.1676469221,-1383.684955396,-1287.168423615
gdb_41393,C1OC2CN=C3OCC123,2.82261,1.96218,1.35404,3.1899,68.63,-0.252,0.0034,0.2554,923.2811,0.126221,-437.828533,-437.821845,-437.820901,-437.859665,26.155,-1589.462099239,-1599.485928005,-1608.375848008,-1479.235123317
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_102353,C(C(CO)(C#N)C#N)O,1.86728,1.46363,1.20714,6.8801,66.08,-0.3012,-0.0044,0.2969,1114.8038,0.109737,-453.939315,-453.929063,-453.928119,-453.974749,34.359,-1510.3746299331,-1517.27283637,-1525.569760368,-1409.224571696
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_105512,CC(O)C1(CO)CCC1,1.76965,1.59571,1.10622,2.6212,81.09,-0.2536,0.0689,0.3225,1242.2627,0.204319,-425.409898,-425.39956,-425.398616,-425.444889,38.971,-2101.8501806261,-2115.8040982591,-2128.844990297,-1947.5545026521
gdb_32031,CNc1nccc(=O)o1,3.78015,1.21853,0.92697,4.1181,74.33,-0.2268,-0.0401,0.1866,1202.3941,0.113502,-454.019619,-454.01134,-454.010396,-454.053586,29.284,-1560.766112669,-1568.9023943631,-1577.199318361,-1458.695498729
gdb_2882,C#CC1OCC=C1,6.15657,2.09059,1.79716,1.7258,60.86,-0.2464,0.0069,0.2533,704.6804,0.101245,-307.275809,-307.269393,-307.268449,-307.306294,23.432,-1335.94156064,-1343.470413622,-1350.582600628,-1250.812434682
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_108570,CC1C2CCCC12CO,2.33249,1.32689,1.14584,1.2674,85.41,-0.2525,0.0762,0.3287,1233.5694,0.206624,-388.290682,-388.28112,-388.280176,-388.32496,36.127,-2163.7169204451,-2178.1584125711,-2191.199304609,-2009.229852226
gdb_26104,CC(C)(c1ccoc1)O,3.18501,1.17964,1.04619,0.7445,76.68,-0.2249,0.0162,0.2412,1210.4979,0.158115,-423.058155,-423.049133,-423.048189,-423.091904,34.471,-1881.8135222671,-1893.039030768,-1903.707938786,-1753.480401659
gdb_49603,N=C1NC2CC2N1C=O,2.96474,1.56449,1.11441,6.3093,72.38,-0.2334,-0.004,0.2293,1054.7306,0.125893,-434.080234,-434.072631,-434.071687,-434.1126,28.974,-1586.531632209,-1595.980662731,-1604.870582734,-1476.718812227
gdb_88582,OC1CC1C1=CCCC1,3.26119,1.10106,0.94156,1.9523,85.02,-0.2311,0.0128,0.244,1321.5459,0.183211,-387.086686,-387.077888,-387.076944,-387.120973,33.637,-2036.050214395,-2049.1940179091,-2061.048917937,-1894.939755529
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_43075,O=C1C2OC3C=CN1C23,2.98066,2.13169,1.63287,3.4673,64.82,-0.2291,-0.0291,0.2,812.1017,0.102929,-436.655625,-436.649613,-436.648669,-436.685942,24.144,-1481.3033929811,-1489.974312343,-1497.678240336,-1383.935958996
gdb_78039,CC1(C)C2C(O)C(=N)N12,2.51265,1.42778,1.26491,3.1575,77.23,-0.2407,0.0,0.2406,1105.8263,0.157883,-419.165577,-419.156478,-419.155534,-419.198784,34.705,-1788.3466842261,-1799.5232470251,-1810.192155043,-1659.313263574
gdb_61940,CC(CC#N)NCC#N,2.20727,0.9327,0.68663,6.0743,77.6,-0.2633,0.0116,0.275,1581.6975,0.146882,-398.147477,-398.137509,-398.136565,-398.18361,34.564,-1765.060452745,-1774.8031574791,-1784.879069492,-1644.496521066
gdb_56838,OC(C#C)C1C2CC1C2,3.10858,1.14918,0.98768,1.3999,81.79,-0.2612,0.032,0.2932,1249.9606,0.158686,-385.791452,-385.782919,-385.781975,-385.825057,32.931,-1851.130842203,-1862.663830114,-1873.332738132,-1722.9633839711
gdb_73362,CC12OCC3C(CO1)C23,2.51254,2.04206,1.62386,2.521,73.11,-0.245,0.0788,0.3238,922.2146,0.161101,-423.034231,-423.02697,-423.026026,-423.065719,29.337,-1866.800996951,-1879.131548801,-1889.800456819,-1737.049078494
gdb_126416,CCc1cnc(=O)[nH]n1,4.8309,1.03842,0.86375,4.7621,74.94,-0.2519,-0.0818,0.1701,1297.2815,0.125609,-434.105412,-434.097371,-434.096427,-434.13875,29.358,-1602.331053811,-1611.505235391,-1620.395155394,-1493.128172577
gdb_89139,CC1OC2(C)C(C#N)C12,2.13251,1.70936,1.16838,4.8844,77.21,-0.2528,0.0288,0.2816,1110.4797,0.14633,-401.932877,-401.924073,-401.923129,-401.966029,32.908,-1791.2721311841,-1801.7458839031,-1811.821795916,-1669.197785342
gdb_65482,CC1(CC2(CC2)O1)C#C,3.18611,1.20124,1.02784,1.5896,82.46,-0.2313,0.0297,0.2609,1229.2374,0.156187,-385.826537,-385.817458,-385.816514,-385.860415,35.046,-1873.146995468,-1884.3373634651,-1895.006271483,-1745.1508471931
gdb_113647,CCN1CC1C(=O)C=O,3.49832,0.90795,0.84876,1.2334,77.17,-0.2373,-0.0999,0.1374,1422.2365,0.144983,-439.070825,-439.061313,-439.060368,-439.106055,33.436,-1741.1598899531,-1751.188738791,-1761.264023295,-1620.1334841411
gdb_84240,CC1C=C2CC3C2C13O,2.50066,1.91796,1.35815,1.679,81.98,-0.2112,-0.0287,0.1826,996.0416,0.158517,-385.786941,-385.779116,-385.778172,-385.818588,32.013,-1848.3001491041,-1860.2774133871,-1870.946321405,-1718.9040282501
gdb_62497,CC1(N)C(C#N)C1(C)O,2.10545,1.42154,1.17763,3.2348,78.19,-0.232,0.0325,0.2645,1155.399,0.156898,-419.2092,-419.199079,-419.198135,-419.243253,38.092,-1815.720509333,-1826.255757934,-1836.924665952,-1687.217961295
gdb_36280,C#CCC1C2CC1C=C2,4.01884,1.06573,1.00354,0.5962,85.2,-0.2259,0.0142,0.2401,1239.2447,0.159809,-348.682288,-348.674467,-348.673523,-348.714836,31.484,-1919.3053024901,-1931.2857043181,-1941.954612336,-1790.7305909171
gdb_128410,Cc1nc(on1)CNC,6.1234,0.79381,0.73133,1.5094,75.57,-0.236,-0.0164,0.2196,1584.603,0.147594,-435.268142,-435.25895,-435.258006,-435.303163,32.053,-1704.102973467,-1714.3319976761,-1724.407909689,-1582.585228108
gdb_67603,CC12C3C4CC1C4CN23,2.66603,2.16295,1.67352,1.5499,80.66,-0.2312,0.1017,0.3328,906.1705,0.174547,-365.993773,-365.987163,-365.986219,-366.024274,28.366,-1965.818152097,-1979.4463925591,-1990.708296582,-1828.9653417961
gdb_94264,CC1OCC1(C=O)C=O,1.98965,1.5475,1.21762,2.7005,70.06,-0.2641,-0.0644,0.1997,1101.7934,0.132532,-458.955492,-458.946193,-458.945249,-458.99046,32.331,-1681.0583329511,-1690.332288462,-1699.81520447,-1566.6050839141
gdb_118055,CCC(O)C(C)CCO,3.31105,0.6928,0.60249,2.6995,86.1,-0.2605,0.0718,0.3323,1923.2052,0.226102,-426.627086,-426.615153,-426.614209,-426.664807,42.789,-2237.7949854041,-2252.5251316701,-2266.752015718,-2071.841445228
gdb_27863,NC1=NC(O)=NC(=N)N1,2.05106,1.99202,1.01098,3.7204,69.2,-0.219,-0.0134,0.2056,1082.5366,0.104598,-466.263412,-466.255913,-466.254968,-466.295307,28.929,-1404.269133123,-1412.005064075,-1419.708364559,-1306.915504336
gdb_22630,CC12NC1C(C=C2)=NO,4.21389,1.10551,0.98546,2.0064,80.82,-0.2264,-0.0377,0.1886,1215.4444,0.136092,-417.9516,-417.943517,-417.942573,-417.983902,31.47,-1654.416810847,-1664.4538173021,-1673.93673331,-1538.1864563221
gdb_106443,OCC12CC(N1)C2C#N,2.61277,1.35115,1.06694,4.1551,73.51,-0.26,0.0206,0.2806,1141.2491,0.136752,-417.942009,-417.933769,-417.932825,-417.975297,30.732,-1648.398372028,-1658.33685957,-1667.819775578,-1532.786741377
gdb_27853,NC1=NC(=N)OC(O)=N1,2.10636,1.99369,1.02424,3.0355,66.5,-0.2321,-0.025,0.207,1058.2257,0.090519,-486.129744,-486.121982,-486.121037,-486.162179,28.774,-1332.662198606,-1339.344541947,-1346.454846426,-1242.384988812
gdb_89228,OC1CC2(O)C3CC1C23,2.9798,1.57115,1.24989,1.2192,73.76,-0.2439,0.0712,0.3152,1029.9929,0.160338,-422.996275,-422.988577,-422.987633,-423.027898,31.611,-1842.9832653471,-1855.0395957641,-1865.708503782,-1713.316060605
gdb_37539,C1C=CC23C4OC2C4N13,4.1189,1.68952,1.44406,1.8159,73.7,-0.2152,-0.0019,0.2134,893.5341,0.124855,-400.607349,-400.601264,-400.60032,-400.637461,25.831,-1587.3430013461,-1597.7458455481,-1606.635765551,-1476.731989916
gdb_113642,CCC1CC1C(=O)C=O,3.29352,0.88072,0.83254,1.7282,78.97,-0.247,-0.0909,0.1561,1472.2346,0.156978,-423.041627,-423.031955,-423.031011,-423.07703,34.301,-1871.4420535151,-1882.2596811661,-1892.928589184,-1744.1468327931
gdb_95883,CC1COCC(O1)C=O,2.19797,1.57684,1.15808,2.2004,72.17,-0.2365,-0.0279,0.2086,1130.965,0.15848,-460.167811,-460.159176,-460.158232,-460.201084,32.246,-1813.947796408,-1825.4155233831,-1836.084431401,-1685.059957844
gdb_77327,CN1C(CCC1=O)C#N,2.46303,1.46126,1.11465,3.5699,73.31,-0.2585,0.0083,0.2668,1115.6064,0.137109,-418.069893,-418.061263,-418.060318,-418.103624,30.902,-1728.646732984,-1738.3404920161,-1747.822780515,-1613.3130888201
gdb_2845,CCC1CC1C=O,5.72286,1.4077,1.23432,3.3371,66.34,-0.2443,-0.0157,0.2286,984.3703,0.147271,-309.722879,-309.715089,-309.714145,-309.755098,27.843,-1615.796769442,-1626.017636034,-1635.50180706,-1505.013820546
gdb_76772,CC1C(O)C(=O)C11CC1,2.34898,1.53047,1.11882,2.3472,76.8,-0.2415,-0.0294,0.2121,1141.282,0.15716,-423.019584,-423.010121,-423.009177,-423.054001,34.512,-1857.6098726281,-1868.55864966,-1879.2275576781,-1729.695928032
gdb_101483,COC(C)C1CCCC1,2.61166,1.10336,0.95063,1.0825,88.89,-0.2485,0.0794,0.328,1416.8623,0.229381,-389.504771,-389.494573,-389.493629,-389.540766,37.778,-2297.7170748321,-2313.536576722,-2327.76346077,-2130.936477794
gdb_119854,OCCC1=CCC2OC12,4.12751,0.86095,0.78202,2.8733,77.39,-0.2374,0.0054,0.2429,1476.032,0.159049,-423.008,-422.999322,-422.998378,-423.04213,32.153,-1850.3408083721,-1861.782179969,-1872.451087987,-1722.246768693
gdb_131643,C(c1c(onn1)C=O)O,2.01717,1.7437,0.95575,3.6432,63.24,-0.2805,-0.0992,0.1813,1122.9888,0.087924,-489.853665,-489.845659,-489.844714,-489.88705,27.775,-1320.295251234,-1326.8251098881,-1333.9354143671,-1230.974365156
gdb_45800,O=C1CC2NC2C=CN1,2.85294,1.56909,1.09548,2.8103,75.66,-0.2261,-0.0088,0.2173,1071.8754,0.139344,-418.023485,-418.01617,-418.015226,-418.055268,28.898,-1699.525295312,-1710.044228679,-1719.527144687,-1582.969263616
gdb_40317,C1CC1C1(CO1)C1CO1,2.82857,1.40842,1.09967,2.5915,74.67,-0.257,0.0802,0.3373,1145.688,0.158214,-422.962408,-422.953906,-422.952962,-422.996132,31.904,-1821.7314180441,-1833.2832312251,-1843.9521392431,-1693.382609711
gdb_22699,ON=C1C2CC1(O2)C#C,2.84393,1.29908,1.02464,1.6455,74.13,-0.251,-0.0085,0.2425,1139.0712,0.098057,-436.514957,-436.506901,-436.505957,-436.547589,30.461,-1393.032956969,-1400.4212479351,-1408.125175928,-1297.1182063191
gdb_106730,CCC12CC1(C)N=CO2,2.62637,1.49715,1.14911,1.685,78.81,-0.2392,0.0202,0.2594,1149.1585,0.17044,-403.161642,-403.152805,-403.151861,-403.194957,33.675,-1934.481607655,-1946.7117580651,-1957.973662088,-1799.1385840081
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_98400,CNC(=NC)C(=O)CO,2.19048,1.20586,0.78915,4.5273,78.06,-0.2334,-0.0594,0.1741,1439.0625,0.156359,-456.351267,-456.3404,-456.339456,-456.388234,37.294,-1768.192977673,-1778.259477051,-1788.928385069,-1641.262967189
gdb_50954,O=CNC(CC#C)C#N,1.89032,1.35936,0.86729,3.8174,72.66,-0.2749,-0.0021,0.2728,1284.7395,0.110489,-416.805185,-416.795639,-416.794694,-416.840717,32.921,-1562.882700526,-1570.2245558261,-1578.520852315,-1462.050161843
gdb_48685,O=CC12COC(=O)C1N2,3.73136,1.22076,1.09168,2.0807,63.11,-0.2769,-0.057,0.2199,1071.2418,0.101433,-473.842214,-473.834855,-473.833911,-473.874462,26.906,-1461.7138170191,-1469.538854249,-1477.2427822421,-1365.302079241
gdb_25425,C#Cc1cc(co1)C=O,7.24826,0.86596,0.77355,2.7151,80.18,-0.2358,-0.0575,0.1783,1354.164,0.088224,-419.433734,-419.425989,-419.425045,-419.466284,28.134,-1491.0115847201,-1497.7071057501,-1504.818037738,-1402.038966137
gdb_74558,CC1=CC2C(C#C)N2C1,2.4684,1.58327,1.25842,1.5859,83.35,-0.2142,0.0094,0.2236,1073.6716,0.146941,-364.763299,-364.754996,-364.754051,-364.795936,32.196,-1821.5362627451,-1832.3250249821,-1842.400309486,-1699.3947734401
gdb_48286,O=CN(CC1CO1)C=O,3.34645,0.97428,0.81311,6.7155,68.0,-0.2518,-0.0374,0.2143,1364.6479,0.122207,-475.02741,-475.01838,-475.017436,-475.062565,30.822,-1577.583353869,-1586.136929048,-1595.026849051,-1469.624822982
gdb_45177,O=C1CC2CC3C2OC13,2.81088,1.88166,1.64195,3.2448,70.19,-0.2319,-0.0243,0.2076,880.6018,0.138334,-421.812883,-421.806499,-421.805555,-421.843556,26.475,-1728.2457547331,-1739.3495264881,-1748.832442496,-1611.353378213
gdb_18302,OC1C2NCCOC12,3.09222,2.18544,1.87754,3.4002,63.34,-0.2107,0.0603,0.2711,790.2275,0.144739,-400.956014,-400.949245,-400.948301,-400.986738,26.923,-1572.963005102,-1583.823930874,-1593.307474391,-1458.236162141
gdb_13421,CC#CC1C(C)C1C,3.16698,1.18947,1.08627,0.2271,84.96,-0.2227,0.0568,0.2795,1238.4522,0.174815,-311.844639,-311.834626,-311.833682,-311.881319,34.837,-1924.687447183,-1936.1802745181,-1947.44280605,-1794.4617594311
gdb_101981,COC(C=O)(C=O)C=O,1.8863,1.59689,1.17764,0.1097,65.22,-0.2564,-0.0713,0.185,1094.3115,0.106634,-494.894425,-494.884502,-494.883558,-494.92995,33.111,-1506.4050079991,-1513.509664897,-1521.8065888951,-1405.416219575
gdb_82247,OC1C2CN2C2CCC12,2.38732,1.96862,1.41249,1.1103,76.58,-0.2213,0.0611,0.2824,983.9232,0.173477,-403.106337,-403.098843,-403.097898,-403.138026,30.598,-1899.77722241,-1912.850117407,-1924.111393921,-1763.413869129
gdb_67652,CC12C3C4C(CC14)CN23,2.93065,1.88134,1.6404,1.2677,81.27,-0.2278,0.0844,0.3122,931.2717,0.173652,-365.968546,-365.961724,-365.96078,-365.999241,28.991,-1949.9879825541,-1963.4831911081,-1974.745095131,-1813.2569089991
gdb_122519,CCCCC1CN1CC,4.69806,0.54798,0.52022,1.2532,94.98,-0.2188,0.0882,0.3069,2276.8666,0.239183,-369.594771,-369.583527,-369.582583,-369.632227,40.506,-2341.921946337,-2357.9736265571,-2372.79350661,-2169.3205758151
gdb_68657,OC12CC(C1)(C2)NC=O,4.06199,1.06692,0.98175,4.0449,73.48,-0.2493,0.0242,0.2736,1217.5317,0.147351,-439.060866,-439.052369,-439.051424,-439.094524,32.241,-1734.910527822,-1745.576298295,-1755.651582799,-1612.8976778621
gdb_121576,CCCNC(=O)C#CC,4.97765,0.5677,0.53794,3.8704,88.96,-0.245,-0.0126,0.2324,2136.7476,0.16846,-403.16476,-403.153406,-403.152462,-403.205174,37.783,-1936.438180717,-1947.0888909741,-1958.350794997,-1805.549843461
gdb_82122,OC1C2CC2C1CC#C,3.38222,1.21082,1.03629,1.3586,80.36,-0.2477,0.0499,0.2976,1188.3195,0.158575,-385.823852,-385.815222,-385.814278,-385.857042,33.609,-1871.462133803,-1882.9342533411,-1893.603161359,-1743.0342593361
gdb_38823,C1C2NC3CN=COC123,3.15266,1.82115,1.28978,1.119,72.32,-0.2174,0.017,0.2344,955.8173,0.138873,-417.959501,-417.95268,-417.951736,-417.990804,27.313,-1659.374759456,-1670.203682269,-1679.686598277,-1542.5175234401
gdb_34595,N#CC1=CCC2CC1C2,3.5101,1.3031,1.12014,4.7403,83.48,-0.2545,-0.0416,0.2129,1110.5977,0.150871,-364.833418,-364.826287,-364.825342,-364.864906,28.692,-1865.536566316,-1877.060769101,-1887.136053605,-1742.67406917
gdb_127651,CN1N=CC=C1OC=N,3.47961,1.16119,0.88903,1.868,75.33,-0.2338,-0.003,0.2307,1256.3619,0.12499,-434.077427,-434.068817,-434.067872,-434.112342,29.812,-1584.770214446,-1593.5873434051,-1602.476635899,-1476.556914905
gdb_122740,C(CCO)CC#CC=O,11.11044,0.37371,0.3648,4.4375,85.17,-0.2631,-0.0577,0.2053,2796.765,0.155995,-423.002267,-422.991214,-422.99027,-423.04124,36.249,-1846.7432992751,-1856.694336997,-1867.363245015,-1721.6882856831
gdb_83573,OC1C2CC=CC1CO2,2.18134,1.90634,1.78505,1.6203,74.57,-0.2425,0.0075,0.25,926.0629,0.162381,-423.038713,-423.031531,-423.030587,-423.069853,29.619,-1869.613492289,-1881.99361735,-1892.662525368,-1739.6432007001
gdb_70588,OC12CC1COC1CC21,2.51508,1.82537,1.32103,1.8155,74.2,-0.2341,0.0783,0.3125,1002.8631,0.160215,-422.991838,-422.984296,-422.983352,-423.023245,31.23,-1840.199007914,-1852.353229735,-1863.0221377531,-1710.396261228
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_23381,CC(=NO)C1C2CC1C2,3.62441,1.08456,0.96234,0.4775,82.99,-0.2391,0.0135,0.2526,1285.9674,0.170461,-403.05891,-403.050154,-403.04921,-403.093023,33.144,-1870.016353067,-1882.297331706,-1893.559235729,-1735.174081602
gdb_76357,CC1C(O)C1(C#C)C#C,2.04717,1.42031,1.19255,0.6872,82.44,-0.2392,0.0209,0.2601,1150.405,0.130977,-384.604474,-384.594234,-384.593289,-384.639407,37.153,-1734.143084315,-1742.827808875,-1752.310097374,-1620.179919807
gdb_98102,COC(=O)C(=O)C1CO1,4.46347,0.91894,0.8065,2.5467,64.12,-0.2577,-0.0849,0.1728,1385.8167,0.109799,-494.903703,-494.894478,-494.893534,-494.939408,30.771,-1512.2270365011,-1519.769694681,-1528.066618679,-1411.351199697
gdb_50916,O=CCC(C#N)C1CN1,2.97414,0.97643,0.80026,2.1774,73.15,-0.2656,-0.0427,0.223,1398.681,0.134758,-417.994809,-417.985518,-417.984573,-418.030339,32.067,-1681.530847228,-1690.8098228111,-1700.29211131,-1567.3260917551
gdb_120476,CC1CC(CCO)C1C,3.39764,0.76535,0.69047,1.35,89.36,-0.2607,0.0795,0.3402,1745.5271,0.227954,-389.483791,-389.473064,-389.47212,-389.519666,39.877,-2284.5519360121,-2300.0394856411,-2314.266369689,-2117.696037894
gdb_12680,CC1OCC(=O)C1O,2.68247,2.28275,1.52506,0.9093,60.18,-0.2591,-0.0392,0.2199,851.8234,0.129545,-420.894152,-420.886412,-420.885467,-420.926075,28.744,-1546.4149818391,-1555.7780436281,-1564.667963631,-1439.178086302
gdb_76089,CC1C(C#N)C1C1CN1,2.03993,1.58503,1.20779,4.4813,79.66,-0.2452,0.02,0.2653,1126.0002,0.159899,-382.044373,-382.035386,-382.034442,-382.078252,33.078,-1848.965936153,-1860.2134074691,-1870.882315487,-1720.6102252211
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_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_94704,CC12CCC(O)CC1N2,3.23292,1.18493,1.01502,2.4466,81.49,-0.2325,0.0706,0.3031,1255.32,0.195869,-404.346026,-404.337272,-404.336327,-404.378852,34.968,-2049.8416071971,-2063.9009463421,-2076.348214866,-1900.8207698771
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_95367,CC1CCC2CCOC12,2.44946,1.69336,1.25158,1.4176,83.55,-0.2395,0.0731,0.3126,1109.5521,0.209229,-388.319514,-388.311364,-388.31042,-388.352192,32.687,-2181.8092599331,-2197.1367947671,-2210.177686805,-2026.3181773141
gdb_7300,NC(=O)C(O)CC#N,4.46681,1.18407,1.01028,6.006,58.81,-0.2819,-0.0091,0.2728,1093.0464,0.106286,-415.904565,-415.89605,-415.895106,-415.938278,29.869,-1392.416743131,-1399.515752448,-1407.22030795,-1299.31386031
gdb_97629,CCC(C#N)C#CCO,3.04751,0.67592,0.58072,2.684,81.97,-0.2724,0.0096,0.282,1900.7247,0.145469,-401.927913,-401.917292,-401.916347,-401.965945,36.046,-1788.157176508,-1797.490745374,-1807.566029878,-1669.145074586
gdb_12270,CN1CC(CO)C1=O,3.92236,1.48757,1.17213,4.3702,66.5,-0.2522,0.0258,0.278,1029.5081,0.142337,-401.018031,-401.009605,-401.00866,-401.051224,29.629,-1611.879230755,-1621.7003741141,-1631.183290122,-1498.701707515
gdb_105623,CC1OCC1(CO)C#N,2.09185,1.34702,1.1869,2.2228,72.19,-0.2678,0.0131,0.2809,1160.6019,0.14649,-439.074967,-439.065606,-439.064662,-439.109188,33.785,-1743.7590322311,-1753.882634928,-1763.958546941,-1622.0994698381
gdb_93126,CC1CC=CCC1C=O,2.17179,1.52068,1.14548,2.6129,83.48,-0.2385,-0.0227,0.2158,1170.9478,0.182565,-387.121686,-387.112681,-387.111737,-387.155606,33.986,-2058.0130293951,-2071.0269385461,-2082.881838574,-1916.6722747261
gdb_95988,CC1OCOC1C(N)=O,2.3816,1.57154,1.22898,4.0553,67.97,-0.2411,0.0155,0.2566,1073.9167,0.147234,-476.252806,-476.243551,-476.242607,-476.287479,33.029,-1718.6787525191,-1728.868243661,-1738.944155674,-1597.046800522
gdb_9661,CC1(OC1CO)C=O,4.81161,1.12108,1.04415,1.4316,62.83,-0.2606,-0.0399,0.2207,1127.3342,0.127197,-420.861868,-420.852951,-420.852007,-420.895976,30.913,-1526.1564812831,-1534.7809649791,-1543.671512491,-1420.2906929111
gdb_13798,C[NH2+]C1CC1C([O-])=O,3.14451,1.62363,1.29112,6.2858,65.34,-0.2475,0.0255,0.2729,983.8007,0.142913,-401.017157,-401.009238,-401.008293,-401.049647,29.165,-1611.3307878891,-1621.4700783111,-1630.952994319,-1497.7121258221
gdb_68687,CC12CC(OCO1)C=C2,2.72773,1.84486,1.55834,1.7445,74.51,-0.253,-0.0072,0.2458,941.2321,0.161262,-423.03041,-423.023204,-423.02226,-423.061392,30.05,-1864.4032850621,-1876.7683499071,-1887.4372579251,-1734.333847051
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_67684,OC12C3CCC1=CCC23,2.18278,2.09068,1.63545,1.1403,80.72,-0.2274,-0.0061,0.2213,940.5187,0.161289,-385.850587,-385.843395,-385.842451,-385.881576,30.084,-1888.2385869181,-1900.613064398,-1911.281972416,-1758.4295651421
gdb_13551,CN1CC1C(N)C#N,3.70458,1.40115,1.12784,2.4662,69.9,-0.2407,0.0222,0.2629,1058.781,0.142186,-360.010283,-360.001634,-360.00069,-360.043535,31.066,-1582.818033947,-1592.4992427991,-1601.982786316,-1469.573367244
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_120659,CCOC1CC11CCO1,3.10389,0.97415,0.85327,1.5074,80.07,-0.2135,0.0705,0.284,1453.8696,0.180615,-424.1792,-424.169655,-424.16871,-424.214444,34.703,-1957.4277292581,-1970.1021560401,-1981.956428559,-1816.661772833
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_36918,C(C1CC1)C1COC=N1,4.44651,0.90031,0.80321,1.395,79.54,-0.2447,0.0236,0.2683,1446.4388,0.172497,-403.148488,-403.140017,-403.139073,-403.18286,31.251,-1926.2273542691,-1938.6871729731,-1949.949076996,-1791.5476076351
gdb_106391,OCC12CC(C1)C1CC21,3.27035,1.3789,1.21003,1.3398,81.66,-0.2478,0.0777,0.3255,1104.746,0.184628,-387.046024,-387.038287,-387.037343,-387.077962,31.914,-2010.534443437,-2024.3440340001,-2036.198934028,-1867.94996593
gdb_728,Cc1cnn[nH]1,9.49204,3.5053,2.60151,4.8091,47.65,-0.251,0.0018,0.2527,483.3848,0.086723,-281.476832,-281.471555,-281.470611,-281.50559,18.283,-1056.454072112,-1062.91866983,-1068.845492335,-985.385540317
gdb_82722,CC1C2CC3C2C3C1=O,2.62084,1.84438,1.35564,3.257,78.2,-0.2298,-0.0077,0.2221,994.9574,0.160911,-385.897538,-385.890147,-385.889203,-385.929141,29.833,-1917.7007619771,-1929.9503651661,-1940.619273184,-1788.2770307271
gdb_102918,CCN(CCC#C)C=O,2.26869,0.92702,0.71191,3.8424,83.36,-0.2431,0.024,0.2671,1613.2955,0.168594,-403.143615,-403.13309,-403.132146,-403.180419,36.958,-1923.169502912,-1934.34041813,-1945.602322153,-1790.015858166
gdb_58509,CC(C)C1(C)OC2CC12,2.54425,1.32407,1.24595,1.511,84.66,-0.2309,0.0826,0.3135,1193.8573,0.203889,-388.26043,-388.250817,-388.249873,-388.294201,37.587,-2144.733518177,-2159.1430073441,-2172.183899382,-1989.928302895
gdb_132057,NC1=C(F)C(=N)NC=C1,2.31826,1.86977,1.03603,4.9993,76.02,-0.1811,-0.0123,0.1688,1067.9471,0.114248,-458.128201,-458.120451,-458.119507,-458.160095,30.516,-1520.07152651,-1528.539760465,-1536.836684463,-1416.735226917
gdb_109671,CCC1(O)C(C)C1CO,2.38163,1.02174,0.96049,1.2755,82.11,-0.2429,0.0691,0.312,1414.4819,0.202953,-425.408688,-425.397491,-425.396547,-425.444867,40.819,-2101.0908947361,-2114.505782138,-2127.546674176,-1947.540697454
gdb_79716,CC1C2C(C3CN23)C1=O,2.84686,1.58858,1.26332,1.1757,74.98,-0.2316,-0.0322,0.1993,1036.2387,0.147555,-401.891132,-401.883374,-401.88243,-401.923366,30.127,-1765.0767679791,-1776.2068951121,-1786.282807125,-1642.4263688751
gdb_44384,N=C1OC2C3CC(C3)C12,3.69878,1.54721,1.41345,2.885,75.82,-0.2601,0.0267,0.2868,960.2444,0.151401,-401.935127,-401.928746,-401.927802,-401.96574,26.865,-1792.684026434,-1804.67823346,-1814.754145473,-1669.016435241
gdb_54170,NC(=O)C1(O)CC1C#C,2.27953,1.473,1.1287,3.0853,72.31,-0.2378,0.0169,0.2547,1112.6477,0.121861,-437.868794,-437.859548,-437.858603,-437.902558,34.897,-1614.726239088,-1623.1448998321,-1632.034192326,-1506.150866854
gdb_42188,O=C(C#N)C12CC(C1)N2,3.13098,1.33494,1.09847,4.4456,71.66,-0.266,-0.0956,0.1704,1086.4931,0.11306,-416.746841,-416.739122,-416.738178,-416.780183,28.119,-1526.2713154301,-1534.7596296731,-1543.056553671,-1424.064532037
gdb_36618,N#CCCC12CCC1N2,5.29458,0.7523,0.72119,5.0016,80.67,-0.2643,0.039,0.3033,1567.157,0.160292,-382.05043,-382.041796,-382.040852,-382.084634,31.866,-1852.766758166,-1864.235740159,-1874.904648177,-1724.614987659
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_118100,COCC(C)C1(C)CC1,2.82812,0.86414,0.82021,0.9957,89.79,-0.2501,0.0857,0.3358,1606.5267,0.226793,-389.475085,-389.464063,-389.463119,-389.511268,40.574,-2279.088842658,-2294.3912771321,-2308.61816118,-2112.426217312
gdb_25788,c1c(c[nH]c1C(=O)N)O,4.32786,1.02564,0.83744,3.1272,72.81,-0.2042,-0.0194,0.1848,1284.2321,0.114025,-454.009803,-454.00156,-454.000615,-454.042611,31.231,-1554.606484325,-1562.765356343,-1571.061652832,-1451.8085874541
gdb_83773,CC1C2OCC3CC2C13,2.75643,1.77893,1.59075,1.3916,80.95,-0.234,0.0803,0.3143,971.2142,0.185454,-387.061185,-387.053874,-387.05293,-387.092659,30.166,-2020.0481073861,-2034.125016783,-2045.979916811,-1877.172465703
gdb_108019,OCC12OC3C4C1N4C23,3.90548,1.52805,1.38246,1.4357,65.73,-0.2522,0.0528,0.305,936.1567,0.12511,-437.778842,-437.77214,-437.771196,-437.809982,26.878,-1558.2805495201,-1568.29559316,-1577.185513163,-1448.05859367
gdb_32871,Cc1cc(oc1)COC,5.46348,0.77387,0.71909,1.1661,81.58,-0.2163,0.0157,0.232,1633.2385,0.158185,-423.047596,-423.038179,-423.037234,-423.082769,33.237,-1875.1876547361,-1886.1652971821,-1896.833577691,-1747.7481069441
gdb_23971,C#Cc1cc(co1)C#N,6.59683,0.90244,0.79384,3.8197,80.61,-0.245,-0.0498,0.1952,1308.7852,0.077727,-398.360359,-398.352933,-398.351988,-398.392494,27.31,-1433.0397932641,-1439.0469369211,-1445.564245395,-1350.4401560851
gdb_53450,CC#CC1COCCO1,4.47912,0.81176,0.72062,0.6179,81.96,-0.2319,0.0385,0.2705,1596.8819,0.159002,-422.995278,-422.986096,-422.985152,-423.031338,32.838,-1842.3576388741,-1853.482745935,-1864.1516539531,-1715.4746915651
gdb_88103,CC1OC11CCC=C1C,2.42016,1.48095,1.05345,1.7,85.85,-0.2283,0.0208,0.2492,1224.3836,0.181589,-387.103541,-387.094229,-387.093285,-387.138035,34.826,-2046.6268785901,-2059.448142478,-2071.303042506,-1905.646314087
gdb_51071,O=CNC12C3CC1OC23,3.68473,1.343,1.19126,2.6607,69.12,-0.2381,0.0115,0.2496,1036.8578,0.124849,-437.832964,-437.825611,-437.824667,-437.865456,27.934,-1592.242591618,-1601.849126899,-1610.739046902,-1482.869027936
gdb_66261,CC1(CCOC1=O)C#N,2.07842,1.6468,1.42204,5.0191,68.41,-0.2859,-0.0211,0.2648,1013.8194,0.124716,-437.946758,-437.938442,-437.937498,-437.979736,30.339,-1663.6493507641,-1672.651594878,-1681.5415148811,-1554.580756456
gdb_112171,CC1(O)C(CO)CC1=O,2.54782,1.16339,0.97328,1.2326,72.07,-0.2463,-0.0297,0.2166,1265.8113,0.1558,-460.161985,-460.151826,-460.150882,-460.197458,36.556,-1810.2919289741,-1820.803332233,-1831.472240251,-1682.7846102101
gdb_132035,OC1=C(F)C(=N)N=CO1,2.43155,1.89822,1.06602,5.4127,62.62,-0.2265,-0.0398,0.1867,996.1457,0.077246,-513.920665,-513.913268,-513.912324,-513.952726,27.084,-1265.778524332,-1271.801983223,-1278.319919206,-1182.3995209751
gdb_52441,C(CNC=O)NCC#N,5.70122,0.51797,0.50161,5.0679,75.02,-0.253,0.0176,0.2706,2089.7964,0.147445,-435.287173,-435.277016,-435.276072,-435.324531,33.996,-1716.045097246,-1725.66857527,-1735.744487283,-1595.99384042
gdb_81612,OC1C2NC1C2CC#N,4.01927,0.93199,0.89346,3.1882,73.08,-0.265,0.0289,0.2939,1308.2839,0.137393,-417.943776,-417.935984,-417.935039,-417.9768,29.821,-1649.5071804311,-1659.7267920051,-1669.209080504,-1533.7298874041
gdb_85642,CC1CC(C#C)C(=N)O1,1.98481,1.71183,1.19904,3.1349,78.51,-0.256,0.0177,0.2737,1108.6993,0.147323,-401.941383,-401.932666,-401.931722,-401.974825,32.947,-1796.6097227381,-1807.1380687401,-1817.213980753,-1674.7173545061
gdb_71863,CC12CC3OC(=N)N1C23,3.04301,1.71325,1.37102,4.1394,73.38,-0.2567,0.0256,0.2823,969.9097,0.137271,-417.985641,-417.978523,-417.977578,-418.016974,28.453,-1675.7778447161,-1686.420397356,-1695.902685855,-1558.93943397
gdb_75903,CC1(COC(=O)N1C)C,2.40064,1.57266,1.2154,5.021,74.91,-0.2428,0.059,0.3018,1111.4328,0.170468,-440.348795,-440.339406,-440.338462,-440.382635,34.773,-1915.245946769,-1927.129084702,-1938.390988725,-1779.976341675
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_129191,N=C1NN=C(N1)OC=O,6.88663,0.86914,0.77888,1.8782,64.01,-0.2153,-0.0305,0.1847,1342.8269,0.089734,-486.086798,-486.078846,-486.077902,-486.119929,28.34,-1305.713197092,-1312.276313723,-1319.387245711,-1215.872733562
gdb_87370,CC1NC(=O)C11CN1C,2.08621,1.60226,1.12376,4.7924,77.67,-0.2298,0.0256,0.2554,1159.5507,0.157965,-419.19696,-419.18765,-419.186706,-419.23115,34.17,-1808.039799173,-1819.083957573,-1829.752865591,-1679.623219868
gdb_119301,COCC1(COC1)C#C,2.1117,1.29648,0.93985,1.8381,78.12,-0.2523,0.0418,0.2941,1311.7783,0.156589,-422.950918,-422.941156,-422.940212,-422.98611,34.716,-1814.5213396341,-1825.2824914751,-1835.951399493,-1687.093714513
gdb_51711,O=CCC1COC(=O)N1,3.07031,1.18718,0.95649,5.6309,65.02,-0.2614,-0.0457,0.2157,1196.4072,0.124607,-475.083426,-475.07527,-475.074326,-475.117046,29.229,-1612.7338980131,-1621.835916058,-1630.725836061,-1503.812140811
gdb_79058,CN1C2C3C=C(C)C1C23,2.53768,1.88543,1.44999,0.4607,84.22,-0.1997,0.0169,0.2166,996.4491,0.171538,-365.971254,-365.963375,-365.962431,-366.0031,31.714,-1951.687276926,-1964.519208467,-1975.78111249,-1815.67846623
gdb_58635,CC(C)C1(CO1)C1CN1,2.61877,1.24001,1.06575,2.0953,81.15,-0.2427,0.0817,0.3243,1264.9894,0.193178,-404.304679,-404.294939,-404.293995,-404.339475,36.489,-2023.8959925741,-2037.3366078451,-2049.784503878,-1876.1113479841
gdb_70635,CC12CC1COC2C#C,2.40823,1.6065,1.1914,1.8384,80.95,-0.2558,0.0369,0.2927,1101.8534,0.158463,-385.850147,-385.841599,-385.840655,-385.882969,33.206,-1887.962482958,-1899.486058234,-1910.154966252,-1759.3036851791
gdb_9703,CC1(CN=CO1)C=O,3.37373,1.82109,1.63736,2.3652,60.93,-0.2538,-0.0409,0.2129,838.0946,0.117806,-399.823811,-399.816139,-399.815195,-399.856582,27.135,-1490.347052689,-1498.8642323461,-1507.161783853,-1390.275682423
gdb_109494,COC1C(=O)CCC1=O,2.1853,1.63691,0.99857,3.1923,69.64,-0.2344,-0.0497,0.1848,1169.5105,0.133593,-458.990584,-458.981573,-458.980629,-459.02563,31.73,-1703.0788787791,-1712.5335568821,-1722.0164728901,-1588.674575444
gdb_22447,CCC(=NO)C(C)C=O,2.01079,1.15159,0.92483,2.1956,79.62,-0.2431,-0.0367,0.2065,1379.2755,0.16721,-440.261668,-440.250896,-440.249952,-440.298344,37.811,-1860.572970126,-1871.588263112,-1882.850167135,-1727.082980556
gdb_4789,CNc1nc(co1)N,6.73372,1.32136,1.11991,1.937,65.1,-0.1766,0.0456,0.2222,1034.2811,0.12032,-396.008061,-396.000133,-395.999188,-396.040281,28.773,-1445.0904761,-1453.446385944,-1461.743309942,-1344.313158209
gdb_126204,CCc1c(cn[nH]1)C=O,2.11246,1.47361,0.92912,5.2218,77.9,-0.2453,-0.0382,0.2071,1245.3502,0.137078,-418.051793,-418.043193,-418.042249,-418.086135,30.662,-1717.288820084,-1727.001404386,-1736.4843203941,-1602.3385839191
gdb_42715,O=C1C2C=CC1C1CC21,2.48699,2.13303,1.71959,2.8466,75.0,-0.2358,0.0001,0.2359,867.2172,0.13867,-384.691494,-384.685113,-384.684169,-384.721857,27.044,-1788.748917495,-1799.855199286,-1809.338115294,-1671.9180368571
gdb_29539,c1c(c2c([nH]1)OCO2)O,3.24345,1.62072,1.09382,1.5301,64.04,-0.1738,0.0442,0.2181,1012.4764,0.102014,-473.80458,-473.797025,-473.796081,-473.836411,28.402,-1438.098143313,-1445.8001887791,-1453.504116772,-1341.424734282
gdb_80958,CC12CC(C1O)C2C=O,2.28829,1.42401,1.2489,3.677,76.6,-0.2478,-0.0308,0.217,1116.5573,0.157462,-422.982706,-422.973777,-422.972833,-423.016241,33.543,-1834.4685957261,-1845.752462564,-1856.421370582,-1706.001188192
gdb_120930,CCCC1CC2OC12C,3.17935,0.89528,0.80903,1.7964,86.15,-0.2423,0.088,0.3302,1563.7973,0.204162,-388.269999,-388.260139,-388.259195,-388.304948,36.887,-2150.738151798,-2164.9926462421,-2178.03353828,-1996.6721421181
gdb_51152,O=CCC12NC1CC2=O,3.10673,1.17082,0.94793,3.8221,70.41,-0.2451,-0.0318,0.2133,1211.4999,0.122294,-437.860749,-437.852264,-437.85132,-437.89532,30.258,-1609.677929183,-1618.574124276,-1627.464044279,-1501.608956712
gdb_51685,N=C1CC(CO1)NC=O,4.13861,0.98686,0.92047,0.9646,70.89,-0.2627,0.0086,0.2713,1271.5813,0.137333,-455.190239,-455.181838,-455.180894,-455.224649,30.273,-1667.4890783351,-1677.3259094191,-1686.808825427,-1552.32548911
gdb_46310,O=C1OCC11CNC=N1,3.33145,1.36213,1.26124,5.3234,66.1,-0.2373,-0.0016,0.2357,1011.8959,0.114771,-453.973358,-453.966068,-453.965124,-454.005536,26.997,-1531.7369188201,-1540.4938069151,-1548.790730913,-1428.5436912791
gdb_55576,C(C#N)C(=O)NC(=O)N,2.62334,1.12256,0.79492,2.6451,64.74,-0.266,-0.0249,0.241,1326.0899,0.100163,-470.082195,-470.072965,-470.07202,-470.117788,31.806,-1451.428944509,-1458.079284891,-1465.782585375,-1356.75603417
gdb_99782,COC(C(C)C)C1CC1,2.09785,1.29452,0.96508,1.043,88.84,-0.246,0.0781,0.3241,1387.4699,0.226773,-389.47306,-389.46202,-389.461075,-389.509241,40.498,-2277.818136933,-2293.109276245,-2307.335532784,-2111.154256569
gdb_41708,C1CC2C3CC=CC23O1,3.77185,1.48466,1.25837,1.3756,79.81,-0.2081,0.0176,0.2257,1037.5779,0.161999,-385.889354,-385.882433,-385.881489,-385.920321,28.707,-1912.5652283211,-1925.1097607401,-1935.778668758,-1782.7424013471
gdb_62085,CC(CNC=O)C(C)=O,2.78,0.87978,0.83634,2.8378,76.4,-0.2432,-0.0146,0.2286,1487.31,0.168214,-440.337344,-440.326537,-440.325593,-440.374902,37.116,-1908.06034121,-1919.053671381,-1930.315575404,-1775.123814578
gdb_66797,CC12C3C4C5C3C1C5C24,3.28414,1.92562,1.92542,0.1159,80.83,-0.2515,0.0699,0.3215,853.4822,0.160819,-348.645191,-348.639,-348.638056,-348.675235,27.195,-1896.0266011171,-1909.0298426151,-1919.698750633,-1765.880607008
gdb_37077,C1OCC23COCC12N3,3.34227,1.62997,1.38389,1.7518,70.22,-0.2455,0.0801,0.3256,957.7416,0.151073,-439.056106,-439.049253,-439.048309,-439.087106,27.575,-1731.9235849821,-1743.6209802511,-1753.696892264,-1608.2428161
gdb_81957,CC1C(O)C2CC2C1O,2.36257,1.67368,1.38994,2.3738,76.82,-0.2515,0.0557,0.3072,1048.6308,0.183615,-424.218907,-424.210398,-424.209453,-424.251319,34.459,-1982.3442291211,-1995.668755227,-2007.523027746,-1839.8011672081
gdb_71385,OC12CC3C1C2(O)C3=O,2.72311,1.81774,1.29402,2.0109,65.35,-0.2399,0.0015,0.2414,945.5411,0.111016,-457.720008,-457.712207,-457.711263,-457.751926,30.227,-1533.6326235091,-1542.0694820141,-1550.366406012,-1430.6364337941
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_36875,C1CC1OC1=NCCN1,4.91492,0.93254,0.84661,1.6295,77.68,-0.2136,0.0608,0.2744,1406.1236,0.16103,-419.204036,-419.195699,-419.194755,-419.238039,31.036,-1812.480052857,-1824.134777514,-1834.803685532,-1683.946129369
gdb_20275,C1C2C1C1C3CN1C23,5.31431,2.11736,2.043,1.5368,70.6,-0.2204,0.0921,0.3125,726.6648,0.145734,-326.637322,-326.631971,-326.631027,-326.666315,23.381,-1646.3326124,-1658.0846009521,-1667.568144469,-1531.0315987041
gdb_29072,c1cc(=O)c(cnc1)O,2.70853,1.69735,1.04345,2.6669,79.35,-0.236,-0.0859,0.1501,1053.2505,0.102488,-436.716036,-436.708841,-436.707897,-436.748031,27.258,-1519.21183918,-1527.140415395,-1534.844343388,-1422.897365297
gdb_28412,Cc1cc(ccc1N)N,3.01779,1.31026,0.92082,2.1043,89.71,-0.1699,0.0145,0.1844,1264.287,0.161139,-382.143422,-382.134554,-382.13361,-382.176201,34.837,-1911.120075094,-1922.442219981,-1933.111127999,-1782.074104262
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_81431,CC1C2CC1C1(C)OC21,3.24067,1.39842,1.32626,1.7459,81.4,-0.2445,0.0929,0.3374,1091.6431,0.18325,-387.053555,-387.04561,-387.044666,-387.085345,32.547,-2015.2602137161,-2028.9392824071,-2040.794182435,-1872.5828648771
gdb_110215,CCC1C2(C)CCC12C,2.04309,1.26745,1.176,0.2201,93.71,-0.2309,0.0842,0.3151,1322.9348,0.227809,-352.347195,-352.336852,-352.335908,-352.38197,39.396,-2335.512569411,-2351.2417100051,-2365.468594053,-2168.2224350651
gdb_91413,CN1CC2CC(O2)C1=O,2.75597,1.73873,1.28296,3.8853,72.05,-0.2327,0.0156,0.2483,1010.5512,0.149644,-439.102315,-439.094621,-439.093676,-439.134488,29.364,-1760.920148363,-1772.0898085631,-1782.165093067,-1637.975447538
gdb_49069,O=CC12CCOC1CN2,2.468,1.63189,1.29411,3.0038,71.73,-0.2367,-0.0293,0.2075,1028.9864,0.148904,-439.074295,-439.06654,-439.065596,-439.106776,29.629,-1743.3373461831,-1754.4687283341,-1764.544640347,-1620.58591813
gdb_129879,c1c(nnn1CC#N)N,4.32056,0.98394,0.8566,2.4848,69.76,-0.2239,-0.0175,0.2064,1281.8684,0.102475,-429.046849,-429.038797,-429.037852,-429.080436,28.771,-1405.049754319,-1412.439300303,-1420.142600787,-1309.013894432
gdb_72698,CC12CCC11CC(C2)O1,2.50704,1.95757,1.6071,1.4864,81.62,-0.2314,0.0874,0.3188,959.1396,0.184162,-387.043845,-387.036503,-387.035558,-387.074835,31.475,-2009.167101326,-2023.2245579441,-2035.078830463,-1865.9877452871
gdb_127112,CN(C)c1[nH]nc(n1)O,3.97824,1.11895,0.88582,4.7213,71.83,-0.1997,0.0432,0.243,1275.4838,0.136911,-451.348368,-451.33923,-451.338286,-451.382323,32.572,-1605.841339157,-1615.215068599,-1624.697984607,-1490.032043171
gdb_125224,CC1=CC(=NN1)C1CO1,5.68044,0.92651,0.84406,3.7383,76.63,-0.2342,0.0124,0.2466,1368.402,0.136873,-418.010414,-418.001978,-418.001034,-418.044949,30.152,-1691.323125173,-1701.138620951,-1710.621536959,-1576.493998245
gdb_24181,c1cn2cncnc2n1,4.19666,1.80725,1.26325,3.996,73.61,-0.2395,-0.065,0.1745,890.4948,0.094231,-411.85753,-411.851869,-411.850925,-411.88751,22.474,-1435.197169206,-1443.1991639741,-1450.310095962,-1343.891472161
gdb_39862,C1OC11C2CC3C2OC13,3.14788,1.88649,1.53251,1.0579,70.52,-0.2378,0.0673,0.3051,887.7865,0.13772,-421.750714,-421.744448,-421.743504,-421.781113,26.343,-1689.2341477121,-1700.411965529,-1709.894881537,-1572.1698337261
gdb_6825,CC1(C)COC1C=O,3.18503,1.70466,1.45528,3.76,68.23,-0.2426,-0.0288,0.2138,941.682,0.151254,-384.930666,-384.922037,-384.921093,-384.964109,31.038,-1705.661078314,-1716.244017599,-1726.320557121,-1586.2630583571
gdb_110181,OCC1C(OC1=O)C#N,2.80256,1.15621,0.89798,2.8522,63.15,-0.2995,-0.0268,0.2727,1227.026,0.10034,-473.843683,-473.83533,-473.834386,-473.877438,29.239,-1462.6356277401,-1469.836921024,-1477.540849017,-1367.169546025
gdb_48580,O=CC12CC(C1)C(=O)N2,4.01683,1.22256,1.11601,1.3744,69.64,-0.2532,-0.05,0.2031,1076.3041,0.125096,-437.899191,-437.891787,-437.890843,-437.931354,28.44,-1633.8006301611,-1643.3751624831,-1652.265082486,-1524.220616018
gdb_110108,CCC1C(C#C)N1CC,2.15759,1.21277,0.93679,1.1102,89.36,-0.2208,0.0354,0.2561,1393.8293,0.191484,-367.155959,-367.145383,-367.144439,-367.191841,38.674,-2067.2487068571,-2080.1653521131,-2092.613248146,-1920.4015607131
gdb_99127,CC1OC1CC(=O)CO,3.46957,0.82741,0.77015,4.2205,73.21,-0.2641,-0.0274,0.2367,1534.1188,0.156198,-460.158703,-460.148781,-460.147836,-460.194924,35.015,-1808.2324444361,-1818.892567328,-1829.560847837,-1681.1945024041
gdb_93612,CC1COC(C#N)C1=O,2.44317,1.40743,1.15517,4.491,68.84,-0.2688,-0.0536,0.2151,1107.8853,0.123678,-437.914817,-437.906301,-437.905357,-437.948598,30.518,-1643.6060857951,-1652.482828109,-1661.372748112,-1535.041381214
gdb_132735,Cc1c(c(ncn1)F)N,2.44743,1.80072,1.04518,3.5247,71.44,-0.2271,-0.0257,0.2014,1064.0438,0.113477,-458.160002,-458.152164,-458.15122,-458.192193,29.644,-1540.0269402191,-1548.4399533821,-1556.73687738,-1436.877010799
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_124195,CC#CCc1nnon1,4.46396,0.7953,0.74474,2.9397,71.35,-0.2645,-0.0711,0.1935,1508.6604,0.099029,-432.788805,-432.780123,-432.779179,-432.825138,28.911,-1403.9999317621,-1410.9947745851,-1418.698702578,-1310.047401755
gdb_120421,OCCC1CC(=O)C1O,2.78057,0.90285,0.8181,3.3814,72.22,-0.2498,-0.0277,0.2221,1456.1977,0.156865,-460.156292,-460.146378,-460.145433,-460.191831,35.211,-1806.7195202371,-1817.3846632011,-1828.05294371,-1679.2536170671
gdb_123542,C1C2CC1C1=C2NN=C1,4.11876,1.55521,1.36241,2.8786,78.04,-0.2062,0.0304,0.2367,952.1946,0.141448,-380.842798,-380.836696,-380.835751,-380.87317,25.586,-1722.8184293921,-1734.0991586851,-1743.581447184,-1605.6330061691
gdb_757,c1cnoc1N,9.47028,3.73148,2.68299,3.8286,44.81,-0.218,0.0127,0.2307,454.2223,0.0748,-301.343578,-301.338618,-301.337674,-301.371585,18.261,-985.106926321,-990.881891648,-996.215718148,-920.3046994
gdb_100471,CCC(C)C#CC1CC1,4.42965,0.58652,0.54442,0.1364,98.28,-0.2255,0.0555,0.281,2141.6612,0.204234,-351.127272,-351.116467,-351.115523,-351.164957,38.842,-2197.851527518,-2211.5136534661,-2224.554545504,-2045.7584061341
gdb_19853,C1OC2C3NC3C2=C1,4.72934,2.07461,1.74861,2.2412,67.23,-0.2272,-0.0025,0.2247,758.423,0.120501,-362.572684,-362.566709,-362.565765,-362.602649,23.717,-1469.438452809,-1479.021142748,-1487.318694255,-1367.862315961
gdb_18559,O=C1CC2COCC12,3.83136,1.96185,1.58777,3.0492,64.11,-0.2396,-0.025,0.2146,821.3093,0.131769,-383.751666,-383.74506,-383.744116,-383.782888,25.217,-1593.6795872281,-1603.7548717321,-1612.645419244,-1486.258831554
gdb_8938,CCC(C)N(C)C=O,2.54857,1.4508,1.18934,3.9071,76.12,-0.2385,0.034,0.2725,1142.7593,0.186942,-366.298534,-366.288456,-366.287512,-366.333864,35.387,-1923.888000717,-1936.227337693,-1948.08286523,-1785.5655643381
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_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_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_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_28786,c1c2n(c(n1)O)C=CC2,3.40882,1.69003,1.13778,2.2369,73.89,-0.1975,-0.006,0.1915,1000.1699,0.115787,-416.853774,-416.847029,-416.846085,-416.884765,26.744,-1593.372735327,-1602.472243336,-1610.769167334,-1489.6906782751
gdb_7343,CCCC(=O)C(C)C,4.17482,0.93865,0.87765,2.3853,78.99,-0.237,-0.0064,0.2306,1457.6642,0.197304,-350.242871,-350.232375,-350.231431,-350.27942,36.771,-2037.563138594,-2050.529357061,-2062.977880603,-1893.6282617191
gdb_54317,NC(=O)C1(CN1)C1CN1,2.58956,1.5027,1.07912,1.5118,72.08,-0.2479,0.0108,0.2587,1120.9244,0.149456,-435.246894,-435.23828,-435.237336,-435.280427,32.494,-1690.769662235,-1701.361386646,-1711.437298659,-1568.318183484
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_70873,CC12C3CC1(C)CC23O,2.41241,1.5753,1.3799,0.9116,82.94,-0.2288,0.0801,0.3089,1082.3126,0.181382,-387.050959,-387.042015,-387.041071,-387.083674,35.323,-2013.631200352,-2026.6833875521,-2038.53828758,-1871.534297338
gdb_24644,c1ncnc(n1)C2CC2,4.62541,1.19392,1.02485,1.3442,77.78,-0.2642,-0.0457,0.2184,1145.6493,0.127565,-396.973109,-396.966001,-396.965057,-397.005184,26.664,-1655.9855833471,-1665.7458583331,-1674.635778336,-1546.246181918
gdb_10703,CC(=O)C1(CC1)CO,2.40286,2.09613,1.33827,2.1609,68.26,-0.2427,-0.0114,0.2312,963.5241,0.152159,-384.947342,-384.938645,-384.9377,-384.980491,32.164,-1716.1254183981,-1726.665687071,-1736.741599084,-1596.542910795
gdb_125908,CC1CC2=C(NN=N2)N1,3.94846,1.34215,1.12486,5.2994,74.53,-0.2023,0.015,0.2174,1083.0866,0.139352,-414.17899,-414.171622,-414.170678,-414.210904,28.74,-1636.230972518,-1646.7160203991,-1656.1989364071,-1519.3969543351
gdb_32342,CCc1cnc(=O)oc1,4.58738,1.00798,0.88483,6.0601,75.01,-0.2546,-0.0766,0.178,1301.0895,0.124431,-437.943385,-437.935245,-437.934301,-437.976988,29.533,-1661.5327629071,-1670.645448605,-1679.5353686081,-1552.856361724
gdb_52679,CC#CC(C)C1CC1O,3.17892,0.8076,0.69673,1.4393,88.22,-0.2354,0.0653,0.3007,1685.9825,0.179663,-387.051653,-387.040756,-387.039812,-387.089613,38.432,-2014.0666915981,-2025.8933537211,-2037.748253749,-1875.2610732891
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_43532,N=C1OC(C#C)C11CC1,2.4901,1.50643,1.09354,2.5407,77.43,-0.2632,0.0064,0.2697,1112.2031,0.123011,-400.695022,-400.686766,-400.685822,-400.727986,31.177,-1642.358597903,-1651.399120066,-1660.289040069,-1533.537242141
gdb_60127,CC(C)OC1C(O)C1O,2.67964,1.12327,0.96212,2.0814,75.19,-0.2236,0.0604,0.284,1329.2424,0.179495,-461.329538,-461.319303,-461.318359,-461.365334,37.84,-1915.0903245371,-1927.3311426001,-1939.186042628,-1774.414729408
gdb_51522,O=CCC1CC(C1)C#N,4.41437,0.74172,0.70586,3.0718,77.49,-0.2601,-0.033,0.2271,1572.4433,0.146771,-401.963275,-401.954223,-401.953278,-401.998692,31.934,-1810.3471497661,-1820.6652802531,-1830.740564757,-1689.6941118091
gdb_73034,OC12COC1C2C1CC1,2.88883,1.19423,1.02922,2.1637,75.79,-0.2272,0.0715,0.2986,1228.8477,0.158507,-422.953635,-422.945206,-422.944262,-422.987025,32.366,-1816.2262815871,-1827.823902925,-1838.492810943,-1687.667885248
gdb_121915,CCCOC(C)C(C)O,3.24315,0.70115,0.60599,0.6417,86.84,-0.2475,0.0772,0.3247,1943.199,0.225124,-426.630746,-426.618676,-426.617732,-426.669142,42.713,-2240.0916683441,-2254.735845877,-2268.962729925,-2074.5616967431
gdb_89358,CC1CC2(C)CC1C2=O,2.42343,1.5363,1.32947,2.8537,82.19,-0.2276,0.0001,0.2277,1105.11,0.1827,-387.111539,-387.102832,-387.101888,-387.144425,33.916,-2051.6456955721,-2064.8466024051,-2076.701502433,-1909.6560965971
gdb_90875,OC1CC2C3CC(C1)N23,2.70192,1.7084,1.52866,1.8461,76.97,-0.2204,0.0648,0.2852,971.0497,0.174338,-403.113755,-403.10647,-403.105526,-403.145063,30.174,-1904.4320841721,-1917.6361285501,-1928.898032573,-1767.829649962
gdb_20925,CCN1N=NOC1=N,3.49151,1.95969,1.38247,2.2241,60.74,-0.2447,-0.0398,0.2049,874.8092,0.106936,-411.999964,-411.992509,-411.991565,-412.032836,26.251,-1291.405364383,-1299.168905731,-1306.873461233,-1197.414556327
gdb_40757,C1OC1C1CCC11CC1,2.65871,1.32263,0.99701,1.7651,83.03,-0.2599,0.0848,0.3446,1249.296,0.182415,-387.040696,-387.032048,-387.031104,-387.074736,32.96,-2007.1910754851,-2020.429005349,-2032.283905377,-1865.925621896
gdb_86298,CC1OC(C)C1(O)C=O,2.13191,1.44679,1.17857,0.7188,72.89,-0.2579,-0.0475,0.2104,1154.7812,0.156023,-460.164915,-460.155259,-460.154315,-460.199779,35.159,-1812.1305303441,-1822.95757063,-1833.626478648,-1684.241058599
gdb_3995,CC1(C(=NO)CN1)C,3.23044,1.52778,1.35015,1.198,71.91,-0.2278,0.0066,0.2344,1003.1681,0.151962,-381.061103,-381.052279,-381.051335,-381.09405,32.717,-1626.636359908,-1637.096307429,-1647.172846951,-1506.566905321
gdb_49424,O=CC1C2C3CN1CC23,3.47249,1.52192,1.47964,3.3636,73.86,-0.2446,-0.0236,0.2209,951.0777,0.150614,-401.940368,-401.933663,-401.932719,-401.971551,27.194,-1795.972801103,-1807.7636952131,-1817.839607226,-1672.6628900401
gdb_93536,OC1COC(=O)CC1O,2.99738,1.31249,1.06741,3.7864,64.13,-0.2635,0.0076,0.2711,1117.3302,0.136177,-496.134009,-496.125546,-496.124602,-496.167258,31.701,-1656.4035043411,-1666.201429867,-1675.684345875,-1540.615543661
gdb_121006,CCOC1CN=C(C)O1,3.39149,0.95172,0.82605,2.0795,77.45,-0.249,0.0299,0.2789,1477.438,0.170034,-440.316977,-440.307451,-440.306507,-440.352223,33.946,-1895.2798654071,-1907.077034607,-1918.33893863,-1760.8925379671
gdb_110388,CCC1C2C3C(O)C2C13,5.33513,0.90873,0.89767,1.6474,82.81,-0.2511,0.0708,0.3219,1390.6476,0.182411,-387.014835,-387.006378,-387.005434,-387.047928,33.048,-1990.9630652361,-2004.3208493191,-2016.175749347,-1849.1033606241
gdb_115093,OCC1CN=CNC1=O,2.6255,1.48758,1.09603,2.7302,69.68,-0.2583,-0.0321,0.2263,1096.5884,0.138189,-455.188503,-455.180381,-455.179437,-455.221616,30.224,-1666.3997227111,-1676.411628806,-1685.894544814,-1550.422254313
gdb_83413,[NH3+]C1C2COC12C([O-])=O,2.74893,1.41511,1.17847,5.1509,65.25,-0.2448,-0.0077,0.2371,1067.7125,0.124546,-475.002975,-474.994846,-474.993902,-475.035824,30.52,-1562.2501714541,-1571.3691322421,-1580.2590522451,-1452.8446048131
gdb_44254,O=C1CC2C1CNC2=O,2.97112,1.50658,1.19673,2.8835,68.81,-0.2486,-0.0347,0.2139,1022.4901,0.125875,-437.938128,-437.930715,-437.929771,-437.970532,28.095,-1658.2339480941,-1667.8028328351,-1676.692752838,-1548.80516362
gdb_23422,ON=C1COC2CCC12,3.14272,1.33192,1.06216,1.064,74.6,-0.2457,-0.0014,0.2443,1140.4335,0.148315,-439.035172,-439.027252,-439.026308,-439.068033,30.368,-1718.787311576,-1729.815154742,-1739.891066755,-1596.274336943
gdb_60535,CC(N1CC1)C(C)(C)C,2.37646,1.23152,1.02687,0.966,92.64,-0.2291,0.0792,0.3083,1355.7078,0.238119,-369.592231,-369.581326,-369.580382,-369.627451,42.075,-2340.328073477,-2356.592479248,-2371.412359301,-2166.323592831
gdb_116267,OCC1COCC1C#C,1.89112,1.5597,0.92135,2.0885,76.71,-0.2525,0.0468,0.2994,1258.286,0.158912,-422.985601,-422.976398,-422.975454,-423.020188,33.918,-1836.285234281,-1847.397163653,-1858.066071671,-1708.477966215
gdb_47829,O=C1OCOCC2CC12,2.51828,1.76632,1.19479,3.9884,68.88,-0.2624,-0.003,0.2594,1023.661,0.13789,-458.978709,-458.971263,-458.970319,-459.011033,28.444,-1695.627209404,-1706.063939092,-1715.5468551,-1579.5148265711
gdb_14162,CC1(O)C2OC1C=C2,3.49621,2.34059,1.89832,1.9555,64.12,-0.2333,0.0042,0.2375,754.9353,0.129609,-383.688225,-383.681207,-383.680262,-383.718809,28.02,-1553.869788759,-1563.686539555,-1572.576459558,-1446.048682343
gdb_41776,C1CC2C=CCCCC12,2.75744,1.49887,1.0985,0.2531,90.42,-0.2292,0.0239,0.2531,1184.2853,0.20926,-351.159486,-351.151494,-351.15055,-351.191688,32.72,-2218.0661024441,-2233.4934112091,-2246.534303247,-2062.5323492131
gdb_24728,c1cc2n(c1)CCOC2,3.57923,1.5496,1.12254,1.708,78.59,-0.198,0.0395,0.2374,1059.5273,0.151655,-401.985542,-401.978511,-401.977567,-402.016997,28.001,-1824.319892669,-1835.9062188451,-1845.982130858,-1701.180664054
gdb_6107,CC(O)COC(C)C,4.0251,0.95313,0.81134,1.8703,75.64,-0.2516,0.0766,0.3282,1468.427,0.19675,-387.342406,-387.3318,-387.330856,-387.378523,37.748,-1963.346394146,-1976.242959114,-1988.691482656,-1818.884409711
gdb_67842,CC12N=COC1C1OC21,2.35957,2.27789,1.64815,2.6509,66.91,-0.2519,0.0186,0.2705,866.7489,0.124761,-437.854878,-437.847956,-437.847012,-437.885869,27.473,-1605.993823844,-1615.870815504,-1624.760735507,-1495.678369153
gdb_123115,COCCCOC(C)=N,6.65484,0.48364,0.4573,0.4983,82.3,-0.2531,0.035,0.2881,2406.794,0.191638,-441.487277,-441.476007,-441.475063,-441.52545,38.091,-2001.8020281931,-2014.2819271851,-2026.729823218,-1855.880457824
gdb_98012,CC(=O)C#CC(=O)NC,4.54679,0.6107,0.57327,3.271,80.78,-0.267,-0.0686,0.1983,1928.1919,0.121052,-437.902249,-437.89164,-437.890696,-437.940611,34.513,-1635.719552683,-1643.28291866,-1652.172838663,-1530.029466831
gdb_109433,CCC1C(=O)NC1(C)C,2.15389,1.33305,1.02377,3.759,83.08,-0.2392,0.0382,0.2774,1303.1921,0.192276,-404.391284,-404.380977,-404.380033,-404.426401,38.271,-2078.241409519,-2091.326227187,-2103.7741232201,-1930.658195318
gdb_28632,Cc1ccc(cc1)C#C,5.55017,0.9759,0.83427,1.1192,95.63,-0.2244,-0.0253,0.1991,1355.7905,0.136231,-347.601688,-347.593285,-347.59234,-347.635547,31.565,-1869.0706970041,-1878.9087831061,-1888.391071605,-1754.689611502
gdb_98849,CNC(=O)N1CCC1C,3.18082,1.07708,0.85647,3.5067,81.75,-0.2305,0.0604,0.2909,1413.2206,0.182357,-420.438269,-420.428116,-420.427172,-420.473966,35.894,-1959.12074854,-1971.413022341,-1983.267922369,-1818.278863526
gdb_16160,CCC12CC1OC=N2,4.4879,1.6632,1.42933,1.3111,67.56,-0.2428,0.0171,0.2599,911.9846,0.142992,-363.864647,-363.857445,-363.856501,-363.896078,27.52,-1652.305243062,-1662.895084946,-1672.378628463,-1538.278072636
gdb_123303,C#Cc1cc(n[nH]1)C#N,6.76828,0.90716,0.79994,6.1987,79.49,-0.2602,-0.0492,0.211,1298.8717,0.079019,-394.533651,-394.526244,-394.5253,-394.565735,27.209,-1380.9069730531,-1386.9254118721,-1393.443347855,-1297.9151427491
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_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_101015,CCC(C)C1(CC)CC1,2.40691,0.95589,0.91936,0.2027,95.65,-0.2598,0.0859,0.3457,1556.2963,0.250716,-353.5566,-353.545323,-353.544379,-353.593261,42.368,-2466.573471642,-2483.4936243181,-2498.906500376,-2287.095857498
gdb_11018,OC12CC1C(=O)CC2,3.85775,1.7523,1.4929,4.0152,64.77,-0.236,-0.0105,0.2255,865.8711,0.130698,-383.758635,-383.75151,-383.750566,-383.789724,27.797,-1598.0526974491,-1607.8023047821,-1616.692852294,-1490.5484830781
gdb_82604,CN1C2CC3C1C2N3C,3.92041,1.36738,1.29139,0.9226,82.8,-0.2003,0.0874,0.2877,1084.8683,0.184206,-383.195528,-383.187829,-383.186885,-383.227168,31.471,-1943.4744391341,-1957.3072475301,-1969.162147558,-1800.342773779
gdb_80674,CC1C2CC(C3CO3)C12,2.86928,1.34954,1.13568,1.8298,82.12,-0.2443,0.0862,0.3305,1166.1207,0.182847,-387.034214,-387.025738,-387.024794,-387.067391,32.819,-2003.1235621471,-2016.4694235591,-2028.324323587,-1861.3165682911
gdb_23612,C1CC1C(=NO)C2CC2,1.94583,1.45371,0.95048,0.8418,83.75,-0.2233,0.0135,0.2368,1296.4829,0.170481,-403.080747,-403.071595,-403.07065,-403.115274,34.546,-1883.7192671,-1895.751752175,-1907.013028689,-1749.136784361
gdb_20469,C1OC1C1=CNN=C1,6.32754,1.38792,1.23061,3.3962,63.63,-0.2362,0.0166,0.2528,941.6202,0.109512,-378.713043,-378.706465,-378.705521,-378.744535,24.066,-1408.9108171961,-1417.2259389551,-1424.930494457,-1314.670260558
gdb_58675,CC(C)C1(CC1O)C=O,1.76678,1.51801,1.1101,2.5521,79.42,-0.2465,-0.0227,0.2238,1235.0346,0.179208,-424.226656,-424.216259,-424.215315,-424.261656,38.126,-1987.2067963621,-1999.3465854761,-2011.201485504,-1846.2877277411
gdb_74123,CC1=CC(=O)C=CCN1,2.33526,1.5753,0.98289,5.9216,84.21,-0.2125,-0.0434,0.1691,1193.3739,0.14891,-401.9835,-401.974976,-401.974032,-402.016713,32.03,-1823.0385192911,-1833.6879745301,-1843.763886543,-1701.002451498
gdb_84385,CC1C=CC(C)C1C#C,2.17758,1.59913,1.14049,0.5417,89.15,-0.2425,0.0215,0.2641,1167.3392,0.181582,-349.939514,-349.930106,-349.929162,-349.973215,36.214,-2080.37431261,-2093.1359631431,-2104.990863171,-1939.152157142
gdb_116111,OCC1CCCC(=O)C1,2.52793,1.15675,0.84625,4.2856,79.02,-0.2308,-0.007,0.2238,1376.4998,0.183274,-424.263332,-424.254228,-424.253284,-424.297423,34.252,-2010.2213164461,-2023.172474697,-2035.027374725,-1868.7318421441
gdb_27484,CC1=CC(=O)OC(=N)N1,2.08693,1.82816,0.98045,5.1562,73.31,-0.2363,-0.0438,0.1925,1139.3754,0.113303,-454.0234,-454.015361,-454.014417,-454.056306,29.74,-1563.1387241981,-1571.425608052,-1579.72253205,-1460.402323209
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_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_41221,C1NC2C11OC22COC12,2.39946,1.91904,1.13183,2.6346,71.35,-0.2208,-0.0252,0.1956,1028.7226,0.125281,-437.857204,-437.849738,-437.848794,-437.889616,28.164,-1607.4534097781,-1616.989036542,-1625.878956545,-1498.029645376
gdb_61055,CC1CCC1N(C)C=O,2.97668,0.99657,0.95028,3.8539,84.09,-0.2346,0.0307,0.2653,1375.3741,0.194124,-404.364265,-404.354491,-404.353547,-404.399355,35.903,-2061.286743848,-2074.7060238131,-2087.153919846,-1913.6865869041
gdb_84815,CC1N=COC1CC#C,3.16681,1.15561,0.90671,1.2617,77.78,-0.2475,0.0192,0.2667,1277.7081,0.146918,-401.931636,-401.922736,-401.921792,-401.966063,32.701,-1790.4933925151,-1800.90690437,-1810.982816383,-1669.219120648
gdb_50353,O=CC1CC2CNC2=N1,4.19171,1.1194,1.00219,2.979,74.43,-0.2339,-0.0238,0.2102,1179.7934,0.137297,-417.992807,-417.985206,-417.984262,-418.025453,28.733,-1680.2745742101,-1690.6140400031,-1700.096956011,-1564.2600827811
gdb_53994,NC(=O)C(O)(C=O)C#N,1.88231,1.58606,1.39947,3.5158,59.82,-0.2915,-0.0768,0.2147,1005.3994,0.086567,-489.924702,-489.915734,-489.91479,-489.958577,31.78,-1364.8716080671,-1370.797803063,-1377.908735051,-1275.858201399
gdb_26745,Cc1cc2n(c1C)CC2,3.0034,1.45077,1.00401,1.8157,89.79,-0.1831,0.0557,0.2387,1217.5996,0.171294,-366.028878,-366.019731,-366.018786,-366.063441,33.11,-1987.846855542,-1999.883105671,-2011.144382185,-1853.5429867991
gdb_128280,CNc1c(=O)[nH]ncn1,2.80491,1.56329,1.01014,1.9043,73.29,-0.2228,-0.0427,0.1802,1111.1423,0.115357,-450.174423,-450.166345,-450.1654,-450.208553,28.705,-1497.031906066,-1505.29368956,-1513.589986049,-1394.703385927
gdb_66021,CC1(CNC1C#C)C#N,2.35321,1.33478,1.12239,3.1362,79.21,-0.2544,0.0063,0.2607,1152.2944,0.134961,-380.826234,-380.817228,-380.816284,-380.859785,33.461,-1712.424370316,-1721.8828134731,-1731.365729481,-1597.233798204
gdb_37420,C1C2C1N1CC3OC2C13,2.97728,2.14944,1.78938,0.6666,73.15,-0.2172,0.0673,0.2845,833.5307,0.151178,-401.883236,-401.877329,-401.876384,-401.913105,25.909,-1760.121956915,-1772.413603207,-1782.488887711,-1635.987499026
gdb_30929,CC1=C(CO)NC(=N)O1,2.31379,1.39201,0.90383,4.6845,74.84,-0.1875,0.0215,0.209,1263.3807,0.135516,-455.170706,-455.161601,-455.160657,-455.204685,33.208,-1655.2319450381,-1664.627009786,-1674.1099257941,-1539.7978994341
gdb_93953,CC1COC(C1)C1CN1,3.9987,0.93518,0.81825,1.8497,82.81,-0.2394,0.0786,0.318,1472.4772,0.195441,-404.330093,-404.321039,-404.320095,-404.36479,33.891,-2039.8435063,-2053.714592745,-2066.162488778,-1891.9967383191
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_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_70926,CC12CC3(C1)CCCC23,3.20202,1.43376,1.21939,0.1484,90.05,-0.2584,0.0876,0.3459,1141.771,0.208112,-351.11114,-351.103116,-351.102172,-351.143344,33.124,-2187.72855233,-2203.1357808071,-2216.176672845,-2032.1960541171
gdb_37644,C1C2C3C4C5C(C1N25)N34,3.29029,2.37358,2.10697,0.2218,72.24,-0.2067,0.0611,0.2678,748.9678,0.140666,-380.779944,-380.774758,-380.773813,-380.809101,23.402,-1683.3769787061,-1695.2325062431,-1704.714794742,-1565.4291320481
gdb_34273,C#CC12CN=C3OC1C23,3.85597,1.51906,1.22517,3.2298,74.55,-0.2286,-0.0678,0.1608,963.0909,0.098297,-399.370237,-399.363052,-399.362107,-399.401523,28.484,-1438.895707252,-1446.831186066,-1454.53448655,-1342.39235316
gdb_97948,C1CN(C1)CC#CCO,4.62476,0.60797,0.56228,1.9631,85.58,-0.2185,0.0347,0.2532,1979.038,0.169977,-403.079666,-403.069716,-403.068772,-403.116738,34.738,-1883.040929871,-1894.5726627641,-1905.834566787,-1750.055457537
gdb_120216,OCCC1C2OC1C=C2,4.70949,0.87061,0.84968,2.6915,75.41,-0.2357,0.0005,0.2362,1400.1068,0.159256,-422.964254,-422.955991,-422.955046,-422.997673,31.521,-1822.889799658,-1834.5915874901,-1845.259867999,-1694.34960108
gdb_59738,CC(C)C1OCCC1=O,2.30662,1.47898,0.9915,1.8133,78.7,-0.2394,-0.025,0.2144,1248.211,0.181505,-424.258791,-424.249367,-424.248423,-424.293286,35.045,-2007.371798077,-2020.122153448,-2031.977053476,-1866.1358374111
gdb_29734,Cn1c(cnc1C#N)N,3.39594,1.35637,0.97731,7.0213,78.2,-0.2166,-0.0265,0.1901,1132.4768,0.114435,-413.037007,-413.028531,-413.027586,-413.070196,30.376,-1547.477982085,-1555.490644506,-1563.786940995,-1444.814999649
gdb_116180,CC1(C)CCCC1CO,2.08948,1.32977,1.0263,1.2549,87.78,-0.2609,0.0731,0.334,1325.2094,0.228895,-389.509425,-389.499091,-389.498146,-389.544341,39.433,-2300.6375017181,-2316.3716623841,-2330.597918923,-2133.179822469
gdb_119952,CCCC1C(C=O)N1C,2.38245,1.04129,0.91465,1.5272,84.77,-0.2285,-0.034,0.1945,1440.1512,0.191973,-404.33127,-404.32088,-404.319935,-404.36704,37.264,-2040.5820843931,-2053.6148188141,-2066.062087338,-1893.408633569
gdb_65872,CC1(COC(=N)O1)C=O,2.85119,1.29634,1.2055,3.1413,66.55,-0.2589,-0.051,0.2078,1089.6125,0.122832,-475.053503,-475.045002,-475.044058,-475.087201,30.614,-1593.956946206,-1602.842473646,-1611.732393649,-1485.084134706
gdb_7332,CCOC(=O)C(=O)C,4.34518,1.22881,1.04669,1.4705,62.58,-0.2504,-0.0687,0.1818,1148.1054,0.127314,-420.927396,-420.918176,-420.917232,-420.962493,31.038,-1567.2758910351,-1575.710239504,-1584.600787016,-1462.0307090641
gdb_76209,CC1C(CC1(C)C)(C)C,2.10323,1.31121,1.18176,0.0728,95.46,-0.2673,0.0717,0.339,1318.2341,0.24955,-353.569017,-353.557961,-353.557016,-353.603694,43.359,-2474.365250895,-2491.4240830601,-2506.836331609,-2293.6426588951
gdb_62103,[NH3+]C(CNC=O)C([O-])=O,3.45779,0.92909,0.78324,4.8604,65.42,-0.2459,0.002,0.2479,1395.0697,0.136668,-492.341475,-492.332244,-492.3313,-492.376477,32.836,-1625.7151766961,-1635.030547801,-1644.5134638091,-1510.667049127
gdb_89447,CC1CC2(C)CC=CC12,2.30324,1.67239,1.21799,0.1275,90.25,-0.2327,0.0267,0.2594,1152.0197,0.206615,-351.170263,-351.161589,-351.160645,-351.203001,34.927,-2224.828766937,-2239.8281145641,-2252.869006602,-2069.63135853
gdb_44081,N=C1OC23COC2CC13,3.93951,1.45693,1.21618,1.0633,69.94,-0.263,0.0114,0.2744,999.4645,0.125313,-437.831915,-437.825075,-437.824131,-437.863164,27.081,-1591.584334677,-1601.512782075,-1610.402702078,-1481.430777308
gdb_84161,CC1C=C(C)CCC1=O,2.58987,1.29741,0.97327,2.8808,85.73,-0.2323,-0.0105,0.2218,1287.829,0.182319,-387.139647,-387.13039,-387.129445,-387.173742,34.889,-2069.2837185441,-2082.1394954271,-2093.993767946,-1928.0527779501
gdb_63419,CC1(C)CC(C=C1)C#N,3.04965,1.17602,1.08154,4.1141,84.35,-0.2649,-0.0016,0.2633,1216.8917,0.170999,-366.049515,-366.040507,-366.039563,-366.083095,34.41,-2000.796758775,-2012.9202326551,-2024.182136678,-1865.8760486851
gdb_45982,C1C=CC(=O)CNC1=O,3.09346,1.33274,1.02997,2.0938,72.78,-0.2419,-0.0673,0.1747,1121.0915,0.125852,-437.942203,-437.934387,-437.933443,-437.974958,29.438,-1660.7910472691,-1670.107045883,-1678.996965886,-1551.5825184541
gdb_89515,CC12CC(O)C1OCO2,2.44952,1.74913,1.33013,2.5402,70.35,-0.2479,0.0608,0.3087,1022.0579,0.158976,-460.14987,-460.14155,-460.140606,-460.182545,32.174,-1802.6896574391,-1814.355049749,-1825.023957767,-1673.426568493
gdb_9539,OCC1(O)COC1=N,2.93769,1.97124,1.57393,1.8542,58.14,-0.2638,0.0104,0.2741,844.6813,0.118795,-436.923867,-436.91624,-436.915296,-436.955765,28.285,-1416.45724043,-1425.002030483,-1433.29958199,-1315.582031135
gdb_57218,CC(=O)N(C)C1(CC1)C,2.50209,1.3013,1.12394,3.2251,82.82,-0.2304,0.0317,0.2621,1238.0255,0.191782,-404.369028,-404.358588,-404.357644,-404.404273,38.368,-2064.275569215,-2077.276928186,-2089.724824219,-1916.772676166
gdb_133463,c1c[nH]cc1C(F)(F)F,3.49797,1.17707,1.04033,4.3244,56.48,-0.2289,0.0242,0.2531,1087.631,0.087572,-547.155236,-547.147838,-547.146894,-547.188855,27.25,-1368.115829597,-1375.027841232,-1382.13877322,-1279.511558797
gdb_77738,CC1C2=CCC3C2C13C,2.28707,1.96239,1.3497,1.0846,89.5,-0.2029,-0.0246,0.1783,1048.213,0.182096,-349.864989,-349.856754,-349.85581,-349.89704,33.265,-2033.609204385,-2047.1069229751,-2058.961823003,-1891.3516590671
gdb_98149,COC(=O)C(C#C)C#C,2.31887,1.25504,0.90605,1.8699,73.32,-0.264,-0.0024,0.2616,1282.2587,0.108085,-420.574647,-420.564658,-420.563714,-420.610737,34.392,-1579.0931405231,-1586.157636845,-1594.454560843,-1478.970942028
gdb_61471,CC(CC(C)C#C)C#C,2.52325,0.887,0.81957,0.7685,90.71,-0.254,0.0482,0.3021,1543.863,0.178518,-349.897041,-349.886118,-349.885174,-349.9333,40.105,-2053.722122853,-2065.5330972511,-2077.387997279,-1914.105135407
gdb_65889,C#CC#CC1(CCC1)O,3.56308,0.82305,0.74832,0.9673,91.58,-0.2433,-0.0241,0.2192,1535.5155,0.133737,-384.62277,-384.613583,-384.612639,-384.656915,34.397,-1745.6239889791,-1754.9694805161,-1764.452396524,-1631.1663473791
gdb_18377,C1C=CC2OC2C=C1,3.05799,2.6211,1.76074,1.5513,70.28,-0.2323,-0.0002,0.2321,774.8774,0.132641,-346.587182,-346.580851,-346.579907,-346.617241,25.547,-1627.140249635,-1637.388726623,-1646.279274135,-1519.245724666
gdb_51739,O=CNC1COC11CC1,2.8849,1.12197,0.94903,2.6625,74.15,-0.2377,0.0204,0.2581,1269.7538,0.147057,-439.071356,-439.062662,-439.061718,-439.105908,31.714,-1741.493097232,-1752.035248432,-1762.111160445,-1620.041240318
gdb_79190,CC1C2OC3C2C3N1C,2.54375,1.92817,1.34388,2.124,78.0,-0.1985,0.0745,0.273,1012.6078,0.171434,-403.093118,-403.085324,-403.08438,-403.125013,31.303,-1891.4821809391,-1904.3668232361,-1915.628727259,-1755.2480945121
gdb_12872,CC12N=COC1C2O,2.91565,2.4259,1.90231,1.203,60.16,-0.2396,0.0095,0.2491,763.2945,0.118626,-399.788204,-399.780874,-399.77993,-399.819568,27.124,-1468.003339726,-1476.735127461,-1485.032678968,-1367.049064297
gdb_23469,ON=C1CCOC2CC12,3.08845,1.31754,1.00832,0.5305,76.29,-0.2295,0.0072,0.2368,1165.4664,0.148473,-439.033551,-439.025634,-439.02469,-439.066082,30.982,-1717.770119487,-1728.7998451801,-1738.875757193,-1595.050066884
gdb_99855,CC(O)C(N)(CO)C#N,2.11389,1.38253,1.05049,3.9635,71.51,-0.2697,0.0203,0.2899,1208.4758,0.157658,-456.341909,-456.331557,-456.330613,-456.376713,38.048,-1762.320748451,-1772.710414964,-1783.3793229821,-1634.033436
gdb_89142,CN1CC2(O)C(C#C)C12,2.06366,1.71573,1.14374,1.3006,79.38,-0.2008,0.0428,0.2436,1113.3543,0.145094,-401.855724,-401.846648,-401.845704,-401.88895,34.602,-1742.857929307,-1753.160999578,-1763.236911591,-1620.830019131
gdb_119150,COCC1(CC1)C(C)O,1.90373,1.32746,1.03252,2.8384,82.6,-0.2465,0.0705,0.317,1334.9186,0.203813,-425.404998,-425.394477,-425.393532,-425.44053,38.96,-2098.775386526,-2112.614470012,-2125.654734541,-1944.8191909211
gdb_110967,CC1C2OC1(C)C2CO,2.58474,1.22925,1.12547,2.8758,79.44,-0.2304,0.0665,0.2969,1227.8624,0.180366,-424.159549,-424.149932,-424.148988,-424.19381,36.137,-1945.0965498991,-1957.725796033,-1969.580696061,-1803.713752127
gdb_39585,C1C=CC2OCC=CC12,3.36725,1.54139,1.10998,1.2353,81.63,-0.2321,0.0155,0.2477,1087.1453,0.161993,-385.893095,-385.886067,-385.885122,-385.924278,28.949,-1914.9127394901,-1927.3901284461,-1938.058408955,-1785.2254544601
gdb_120165,CCOC1C2CC1(O)C2,3.31039,1.00231,0.90157,1.7891,80.04,-0.2493,0.086,0.3353,1400.0224,0.181549,-424.173646,-424.164503,-424.163559,-424.208001,34.627,-1953.9425442721,-1966.8692296721,-1978.7241297,-1812.6187323461
gdb_115842,CC1C2OCC(CO)C12,2.63342,1.25524,1.09902,2.4339,77.61,-0.2248,0.0717,0.2965,1209.0506,0.183021,-424.203865,-424.194764,-424.19382,-424.237734,34.109,-1972.9052387431,-1985.8582795211,-1997.713179549,-1831.276457443
gdb_69697,OC12CC1C1C2N1C=O,4.73424,1.04715,0.98924,3.4405,71.43,-0.233,0.0021,0.2351,1185.6645,0.122546,-437.805761,-437.797921,-437.796977,-437.838103,30.153,-1575.1724642911,-1584.473402689,-1593.363322692,-1465.704774259
gdb_69797,CC12OC1C1CN1C2=O,2.72052,1.93027,1.35301,3.596,68.32,-0.2468,-0.0267,0.2201,945.9151,0.124207,-437.867897,-437.860462,-437.859518,-437.899571,28.71,-1614.1633635151,-1623.718443058,-1632.608363061,-1504.276497471
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_37900,C1OC2CC3C4OC13C24,3.09777,2.14796,1.71092,1.4865,70.19,-0.2354,0.063,0.2984,823.4262,0.138684,-421.737229,-421.73139,-421.730445,-421.767062,25.385,-1680.7721888471,-1692.217953007,-1701.700241506,-1563.3527047671
gdb_39772,C1CC11C2OC1C1OC21,3.03786,1.85809,1.50187,0.2261,70.28,-0.2371,0.066,0.303,906.7161,0.136534,-421.732847,-421.726254,-421.72531,-421.76351,27.521,-1678.0224444091,-1688.995066783,-1698.477982791,-1561.123792799
gdb_115130,CNC1COC(=O)C1=O,2.59276,1.42999,1.09895,5.7659,66.07,-0.2432,-0.0815,0.1617,1117.542,0.124211,-475.049619,-475.041111,-475.040166,-475.08334,30.32,-1591.5197012501,-1600.400836127,-1609.290128621,-1482.661322457
gdb_43972,O=C1CC23OC12CC=C3,3.24357,1.66119,1.41175,3.0112,69.93,-0.2461,-0.0261,0.22,923.7755,0.112726,-420.594381,-420.587632,-420.586688,-420.625498,26.897,-1591.4764031291,-1600.574028611,-1608.870952609,-1488.2336023771
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_67263,CC12C3CN1C1C3OC21,2.76717,2.18301,1.74774,1.0676,73.22,-0.2275,0.0646,0.2921,855.6829,0.149874,-401.874521,-401.868141,-401.867196,-401.904851,27.022,-1754.6532159801,-1766.648050515,-1776.723335019,-1630.80803974
gdb_88055,CC1CC11CCN1C=O,3.03246,1.11177,0.94981,4.3658,82.55,-0.224,0.0268,0.2508,1310.7808,0.170195,-403.147543,-403.138319,-403.137374,-403.182163,33.688,-1925.6343582641,-1937.6216626911,-1948.882939205,-1791.1102338621
gdb_26343,CN(C)c1coc(n1)O,4.03895,1.09251,0.87645,2.0589,72.18,-0.1855,0.0366,0.2221,1290.7446,0.135621,-455.166652,-455.157756,-455.156812,-455.200214,32.462,-1652.6880235521,-1662.214237681,-1671.697153689,-1536.992306695
gdb_101469,CC(CO)C1CCCO1,3.3136,0.94073,0.77566,1.3381,82.01,-0.2485,0.0803,0.3288,1523.8007,0.205827,-425.433871,-425.423739,-425.422795,-425.469784,36.717,-2116.8934538831,-2130.9766383701,-2144.017530408,-1963.176339207
gdb_64799,CC1(CC1)NC(=N)C#N,3.45794,0.9578,0.91116,3.0398,79.92,-0.251,-0.0412,0.2099,1345.6018,0.147025,-398.132701,-398.12331,-398.122366,-398.167104,34.567,-1755.788379761,-1765.8931571881,-1775.969069201,-1634.138857512
gdb_63111,CC1(C)N2CCC12C#C,2.27742,1.6532,1.18583,1.6252,87.27,-0.2254,0.0204,0.2458,1128.2239,0.169036,-365.942504,-365.933317,-365.932372,-365.975591,35.895,-1933.646393176,-1945.657542945,-1956.918819459,-1798.416321149
gdb_107804,OCC12CC3C(C1O)N23,2.61914,1.63704,1.31416,1.5689,70.36,-0.25,0.0415,0.2916,1010.6876,0.148116,-439.017241,-439.009155,-439.008211,-439.049856,31.187,-1707.5354476971,-1718.4591243691,-1728.535036382,-1584.8681058501
gdb_6219,CC1CC(C)(C)CO1,3.54316,1.4626,1.39326,1.4863,77.61,-0.238,0.0751,0.3131,1054.1624,0.199796,-350.227605,-350.218659,-350.217715,-350.260739,34.187,-2027.9835862,-2041.9224436171,-2054.370967159,-1881.9057660901
gdb_112456,CCC1CC(=O)CC=C1,3.14983,1.04133,0.83707,2.8313,85.32,-0.2354,-0.0104,0.2249,1423.0586,0.18266,-387.132877,-387.123801,-387.122857,-387.16718,34.134,-2065.0354826141,-2078.0048386261,-2089.859738654,-1923.935063892
gdb_74102,NC1=CC(=O)C2CC1O2,2.66781,1.7298,1.23979,5.6737,73.32,-0.2148,-0.0278,0.187,997.0285,0.126293,-437.892365,-437.885148,-437.884203,-437.923745,28.871,-1629.517253727,-1639.209130232,-1648.098422726,-1519.445900037
gdb_129071,N=C1C=NNC=C1C#C,3.09706,1.48368,1.00312,3.7506,84.33,-0.2075,-0.0479,0.1596,1095.124,0.102576,-395.702435,-395.694862,-395.693918,-395.734526,28.925,-1486.477832195,-1494.169210008,-1501.873138001,-1390.119432682
gdb_52961,CC#CC12CC(C)C1O2,5.85411,0.76539,0.72826,1.982,88.26,-0.2301,0.0293,0.2594,1629.7648,0.156942,-385.836318,-385.826782,-385.825838,-385.871838,34.348,-1879.2846609971,-1890.1882573811,-1900.857165399,-1752.3188825001
gdb_6063,CC(=[NH2+])NCC([O-])=O,5.04672,1.03159,0.86594,7.5854,64.74,-0.2455,0.0078,0.2533,1267.4784,0.129228,-417.111817,-417.102873,-417.101929,-417.146017,31.4,-1522.126618485,-1530.733531929,-1539.624079441,-1415.958370775
gdb_118576,CCCC(CCC)CO,1.58527,0.86043,0.59129,1.329,93.62,-0.261,0.0788,0.3398,2022.2227,0.249937,-390.701667,-390.689404,-390.68846,-390.740378,43.447,-2420.928466982,-2437.2292682751,-2452.642144333,-2242.4812226161
gdb_93897,CC1COC(C)C2NC12,2.64788,1.49783,1.19407,2.464,81.89,-0.2405,0.0692,0.3097,1149.9467,0.195755,-404.337011,-404.328362,-404.327418,-404.369914,34.111,-2044.1846135621,-2058.3098411521,-2070.757737185,-1895.212094435
gdb_49766,O=CC1C=CCC11CC1,2.18278,1.65761,1.09872,2.9505,81.14,-0.2349,-0.0255,0.2094,1135.5592,0.159144,-385.896184,-385.887882,-385.886937,-385.929908,31.439,-1916.8511147911,-1928.529057281,-1939.19733779,-1788.75833013
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_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_35900,C#CC1COCC2OC12,2.8016,1.5421,1.22744,2.6665,73.46,-0.2527,0.0469,0.2996,1041.9696,0.136108,-421.767151,-421.759364,-421.75842,-421.79957,29.97,-1699.5485131451,-1709.771889773,-1719.2548057811,-1583.751767339
gdb_100818,NC(CC#N)C(O)CO,4.27422,0.73015,0.70763,6.6814,72.64,-0.2498,0.0416,0.2914,1597.836,0.158194,-456.343609,-456.333194,-456.33225,-456.379406,37.182,-1763.387513751,-1773.737647197,-1784.406555215,-1635.723317737
gdb_43831,O=C1CC2(CO2)C2CC12,3.0197,1.46905,1.15108,2.2119,72.34,-0.2439,-0.0172,0.2266,1061.0881,0.136287,-421.823944,-421.816595,-421.815651,-421.855872,29.041,-1735.186631782,-1745.684857352,-1755.16777336,-1619.081779057
gdb_108545,OCC12COC3C1CC23,2.74284,1.64876,1.24655,1.9571,74.22,-0.2388,0.0631,0.3019,1034.3479,0.160838,-422.972116,-422.964652,-422.963708,-423.004013,29.928,-1827.8232754161,-1840.026442939,-1850.695350957,-1698.32800814
gdb_102407,CCC(CC)(CC)OC,1.60673,1.21355,1.1854,1.0724,91.89,-0.2435,0.0809,0.3244,1417.4245,0.249064,-390.693798,-390.681711,-390.680767,-390.730651,44.267,-2415.9905986611,-2432.4018415381,-2447.814717596,-2236.3774425731
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_37808,C1CC2C3OC(C1)OC23,2.46383,2.1378,1.6447,1.147,72.88,-0.2255,0.0791,0.3047,904.6805,0.162951,-423.021915,-423.015277,-423.014333,-423.052642,27.764,-1859.072596107,-1871.7940860641,-1882.4629940821,-1728.843143301
gdb_91310,OC1CC2NC(C#N)C12,2.90351,1.5247,1.19669,5.54,72.36,-0.2572,0.0102,0.2674,1037.8725,0.137371,-417.969426,-417.961641,-417.960697,-418.001963,30.006,-1665.602786281,-1675.826790418,-1685.309706426,-1549.519896371
gdb_35094,N#CC1C=CC2OCC12,3.08387,1.49366,1.17195,3.7029,72.72,-0.2593,-0.0168,0.2425,1030.0333,0.126389,-400.74821,-400.741002,-400.740058,-400.780241,27.335,-1675.734546595,-1685.43269819,-1694.322618193,-1566.327724936
gdb_71354,CC12CC3C1C1CC1C23,2.85624,1.85471,1.48936,0.0448,85.52,-0.247,0.0973,0.3443,978.655,0.184732,-349.899651,-349.892438,-349.891494,-349.930891,30.519,-2055.359921343,-2069.4989541311,-2081.353854159,-1912.593466226
gdb_63928,CC1(O)CC2OC=NC12,3.16881,1.47222,1.28339,2.1124,70.97,-0.2453,0.0164,0.2617,1024.5514,0.147835,-439.089485,-439.081527,-439.080583,-439.121851,31.065,-1752.8692078931,-1763.8732057171,-1773.94911773,-1630.0456163051
gdb_91078,CC1CC2C3NC3C=C12,3.39262,1.40244,1.22363,1.012,84.96,-0.2228,0.0147,0.2376,1097.3106,0.173125,-365.968713,-365.961185,-365.960241,-366.000436,30.71,-1950.092776557,-1963.1449637571,-1974.40686778,-1814.006782254
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_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_46154,O=C1CNC(CO1)C#N,4.71342,1.01972,0.86665,0.5102,66.29,-0.2546,-0.0118,0.2427,1236.7127,0.114148,-453.974878,-453.966947,-453.966003,-454.007926,28.66,-1532.6907325,-1541.045387326,-1549.342311324,-1430.043437789
gdb_106129,COC12C3CC1C=CC23,2.7782,1.63516,1.45107,0.6888,79.43,-0.2184,0.0195,0.2379,1001.6827,0.160212,-385.848504,-385.84092,-385.839976,-385.880432,30.279,-1886.931485671,-1899.0599796231,-1909.728887641,-1757.711694846
gdb_82807,OC1C2CC3CC(C3)C12,2.80086,1.58607,1.53402,1.3892,80.83,-0.2437,0.0681,0.3119,999.099,0.186111,-387.064305,-387.057018,-387.056074,-387.095506,30.817,-2022.005935466,-2036.0979050791,-2047.952805107,-1878.9589838261
gdb_18580,CC1CC2CC=CC12,3.62529,1.90885,1.5391,0.1574,79.44,-0.2328,0.0267,0.2595,911.1883,0.179259,-311.877633,-311.870483,-311.869539,-311.908744,28.771,-1945.391479129,-1958.680864731,-1969.943396263,-1811.6711937561
gdb_99944,CC(C)(CO)C(=O)C#C,2.88123,1.11182,0.97618,1.4665,78.22,-0.2598,-0.0569,0.2029,1270.5565,0.154608,-423.003765,-422.992982,-422.992037,-423.039437,38.689,-1847.6833077571,-1857.803772909,-1868.472053418,-1720.5568869561
gdb_31864,c1cc(ccc1CO)N,4.69287,0.95248,0.80857,0.6388,85.34,-0.1941,0.0097,0.2039,1392.4748,0.149397,-402.009394,-402.000832,-401.999888,-402.042931,32.661,-1839.287237337,-1849.9128472341,-1859.988759247,-1717.45448246
gdb_99798,CCC(O)(C#C)C#CC,1.80355,1.19758,0.87005,1.7813,86.76,-0.2525,0.0194,0.2719,1450.2357,0.154204,-385.828712,-385.817427,-385.816483,-385.865793,39.664,-1874.511827543,-1884.317910686,-1894.986818704,-1748.525590595
gdb_43450,N=C1NC(=O)CC11CN1,3.04666,1.44843,1.0642,1.7795,72.23,-0.253,-0.0144,0.2386,1088.4533,0.126745,-434.102443,-434.094919,-434.093975,-434.13475,28.97,-1600.46797959,-1609.966583323,-1618.856503326,-1490.618136577
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_129470,c1c[nH]nc1CC(=O)N,4.28147,1.00957,0.87932,5.4227,71.11,-0.2276,0.0048,0.2325,1274.7587,0.126681,-434.127033,-434.11884,-434.117895,-434.16122,30.124,-1615.8984259,-1624.977226112,-1633.866518606,-1507.2282998071
gdb_4675,c1c(ncn1C=O)O,7.65149,1.31801,1.12434,1.4957,59.47,-0.2249,-0.0531,0.1718,952.4057,0.085044,-414.712214,-414.70561,-414.704666,-414.743045,24.113,-1272.0573793861,-1278.578452914,-1285.097016406,-1190.516977399
gdb_33384,C1CN1CCC#CC#N,8.30558,0.49351,0.48418,5.3418,88.83,-0.2539,-0.038,0.2159,2162.7627,0.135604,-380.826733,-380.817604,-380.81666,-380.861939,32.061,-1712.737497307,-1722.1187568571,-1731.601672865,-1598.58545259
gdb_55480,[O-]C(=O)C1COCC[NH2+]1,3.3132,1.15209,0.97217,4.7775,68.33,-0.2611,0.0108,0.272,1212.8188,0.150456,-476.25122,-476.243334,-476.242389,-476.284025,29.937,-1717.6835232451,-1728.732074208,-1738.807358712,-1594.879384436
gdb_94851,CC1COC2(CCC2)C1,3.53842,1.09288,0.99688,1.4655,85.79,-0.2334,0.0823,0.3157,1326.1298,0.20668,-388.299165,-388.290306,-388.289362,-388.332865,34.489,-2169.0400792921,-2183.922710245,-2196.963602283,-2014.190310871
gdb_74955,CC1=NC2COC(C2)O1,3.15332,1.60731,1.42582,1.3153,71.54,-0.2481,0.0213,0.2694,981.251,0.15027,-439.119682,-439.11246,-439.111516,-439.15123,28.539,-1771.8180971661,-1783.283941614,-1793.359853627,-1648.481203216
gdb_68820,CC12CC1(O)CC2C=O,2.78193,1.20727,1.03856,1.9703,77.0,-0.2415,-0.0252,0.2164,1208.3704,0.156972,-423.006942,-422.997827,-422.996883,-423.040864,34.202,-1849.6769038501,-1860.844054014,-1871.5129620321,-1721.452342299
gdb_14013,O=CC1OC11CCC1,4.25385,1.34338,1.22395,2.94,66.59,-0.2578,-0.0403,0.2174,1015.0946,0.128997,-383.717477,-383.709929,-383.708984,-383.749807,27.598,-1572.225682027,-1581.709853053,-1590.599773056,-1465.500206325
gdb_48804,O=CC12CC1OC2C#C,2.29542,1.52366,1.14285,2.6089,73.3,-0.2549,-0.0331,0.2218,1082.9129,0.109961,-420.5517,-420.54353,-420.542586,-420.5847,30.233,-1564.6936915,-1572.8996266931,-1581.196550691,-1462.6324901951
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_96667,CN=C(C)OC(C)C=O,3.25568,0.83865,0.75823,3.4826,80.03,-0.2504,-0.0249,0.2255,1577.9511,0.166041,-440.304384,-440.293178,-440.292233,-440.342255,37.717,-1887.3776445701,-1898.12059865,-1909.381875164,-1754.637528255
gdb_23350,ON=C1CC(C1)C1CO1,5.10491,0.81499,0.7846,2.1284,76.52,-0.2412,0.0093,0.2504,1458.5151,0.146254,-439.005718,-438.997034,-438.996089,-439.03977,32.134,-1700.30466149,-1710.85308778,-1720.928372284,-1578.539050076
gdb_100543,CC(CO)C(=O)C1CC1,3.71067,0.84875,0.77844,1.2178,80.17,-0.2407,-0.0115,0.2292,1538.1876,0.180559,-424.232921,-424.222589,-424.221645,-424.269137,36.935,-1991.138140247,-2003.3187174461,-2015.1736174741,-1850.98212257
gdb_11614,CC(O)C#CC1CN1,5.68295,0.81807,0.76058,1.3503,75.84,-0.238,0.0221,0.26,1497.1377,0.141144,-363.801458,-363.792438,-363.791494,-363.83633,31.674,-1612.6535768611,-1622.102607383,-1631.5861509,-1500.785664904
gdb_16131,O=CC12CC=CC1N2,4.07752,1.8365,1.49643,3.0701,66.76,-0.2431,-0.0278,0.2153,839.4951,0.119889,-362.657709,-362.651093,-362.650149,-362.68845,25.416,-1522.7924055341,-1531.9728622041,-1540.270413711,-1421.7032156701
gdb_23710,c1c(ncc(n1)F)N,5.98716,1.55336,1.23451,3.1182,60.69,-0.2243,-0.0485,0.1758,873.6521,0.085514,-418.860531,-418.8543,-418.853356,-418.890806,23.901,-1256.296863342,-1263.051997727,-1269.570561219,-1174.442706855
gdb_84751,CC1N=COC(=O)C1C,2.51315,1.55221,1.1913,2.3214,72.39,-0.2747,-0.0265,0.2482,1086.3796,0.147662,-439.139061,-439.130515,-439.129571,-439.17217,31.87,-1783.9785940771,-1794.613616609,-1804.689528622,-1661.621241676
gdb_88699,CC1CC1N1CC1C#C,3.31356,1.05503,0.87679,0.8031,87.42,-0.2291,0.0345,0.2636,1368.6782,0.168968,-365.932122,-365.922754,-365.92181,-365.966522,35.405,-1927.131594738,-1939.029165378,-1950.291069401,-1792.7254420281
gdb_74481,CC1=CC2(CC2)CC1=O,3.18319,1.23414,0.96801,3.3965,86.03,-0.2329,-0.037,0.1959,1250.7043,0.158862,-385.92788,-385.919267,-385.918322,-385.961364,32.614,-1936.7406400551,-1948.2234272461,-1958.891707755,-1808.4972532341
gdb_24900,c1cnc(oc1=O)C#N,3.54586,1.33631,0.97055,4.0773,68.22,-0.2908,-0.1141,0.1767,1079.2286,0.066733,-451.603226,-451.59633,-451.595386,-451.634994,24.813,-1300.1609974601,-1305.6109131251,-1311.5358531031,-1223.4524147731
gdb_55942,NC(=O)OC1CC2OC12,4.33084,1.01166,0.90946,1.2145,65.16,-0.2588,0.0542,0.3129,1257.8635,0.123618,-475.020533,-475.012188,-475.011244,-475.054975,30.367,-1573.2679744761,-1582.25139332,-1591.141313323,-1464.862029672
gdb_72123,CC12OC3CC1C=CC23,2.4671,2.16384,1.72737,1.4433,78.15,-0.2303,0.0099,0.2402,894.2844,0.161584,-385.879197,-385.872433,-385.871489,-385.909765,28.935,-1906.191619408,-1918.83467074,-1929.503578758,-1776.118416343
gdb_82060,OC1C2NC2C11CCO1,2.87175,1.50885,1.29677,2.3346,71.03,-0.2277,0.0585,0.2862,1032.2536,0.148255,-439.013821,-439.006039,-439.005095,-439.046313,30.219,-1705.3893669171,-1716.503806325,-1726.579718338,-1582.644841463
gdb_13381,C1CC=C(C1)CCO,5.46911,0.97444,0.89298,1.3664,77.75,-0.2267,0.0317,0.2584,1329.9322,0.177803,-349.018235,-349.009577,-349.008633,-349.052144,31.355,-1896.944646784,-1909.287121305,-1920.549652837,-1764.7241079211
gdb_60388,CC(C)CCC1CC1C,3.48231,0.63703,0.58469,0.0978,97.35,-0.2603,0.0863,0.3466,2073.6723,0.250492,-353.560132,-353.548733,-353.547789,-353.597505,42.085,-2468.7898334301,-2485.6334300081,-2501.046306066,-2289.7590056941
gdb_78304,CC1C2C1C1(O)CC2C1,2.95287,1.42397,1.19029,1.2398,82.17,-0.242,0.0771,0.3191,1132.7507,0.183923,-387.055266,-387.047446,-387.046502,-387.086886,32.804,-2016.3338816151,-2030.091388931,-2041.946288959,-1873.5498562461
gdb_50784,C1CN1CC#CCC=O,4.77781,0.59207,0.57681,1.7544,82.03,-0.242,-0.033,0.209,1911.3145,0.145075,-401.890115,-401.880316,-401.879371,-401.92795,33.472,-1764.438591326,-1774.28797259,-1784.363257094,-1645.3028701311
gdb_23634,c1c[nH]c(=O)cc1F,3.92282,1.83561,1.25047,4.0736,60.02,-0.2253,-0.0397,0.1857,856.0527,0.08545,-422.696977,-422.690931,-422.689987,-422.727227,23.273,-1314.5403661951,-1321.412217254,-1327.930780746,-1233.0307121491
gdb_124009,c1nc2n(n1)C=CCN2,3.86514,1.70773,1.20149,3.7374,73.34,-0.2067,-0.0171,0.1896,961.1687,0.117558,-413.021978,-413.015395,-413.014451,-413.053083,25.459,-1538.047149324,-1547.247686282,-1555.54461028,-1434.076438132
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_67655,CC12C3CC4CC1C4N23,2.98732,1.87185,1.5953,1.6425,80.82,-0.2194,0.0826,0.302,938.5,0.173926,-365.975384,-365.968534,-365.96759,-366.006117,28.976,-1954.2788890961,-1967.7565273981,-1979.018431421,-1817.5716608831
gdb_18656,O=C1CC=CC2CC12,3.19085,2.30292,1.54734,3.0885,69.87,-0.2276,-0.0117,0.2158,826.2545,0.132165,-346.627366,-346.620765,-346.619821,-346.658153,25.944,-1652.356071291,-1662.435120849,-1671.325668361,-1544.918372874
gdb_21214,CNc1c(n[nH]n1)N,3.49739,1.88287,1.23955,1.1769,64.24,-0.1906,0.0193,0.2099,939.1288,0.121232,-392.156299,-392.148186,-392.147242,-392.188833,28.675,-1377.236045403,-1385.475238573,-1393.77279008,-1276.295575172
gdb_102894,COC(CCC#C)C#C,3.00014,0.79313,0.64966,1.4976,84.92,-0.2572,0.0321,0.2893,1700.3465,0.154868,-385.810223,-385.799574,-385.798629,-385.846505,37.838,-1862.9098136421,-1873.1149925091,-1883.783273018,-1736.4221970031
gdb_130757,c1c(noc(=O)n1)C#N,5.89604,1.08601,0.91709,1.8298,63.68,-0.3073,-0.1466,0.1607,1115.7273,0.053769,-467.594397,-467.587453,-467.586508,-467.626785,24.384,-1146.0165491551,-1150.547164135,-1155.878480599,-1076.074396015
gdb_100739,COC(C)C([NH3+])C([O-])=O,2.09828,1.25429,1.13454,4.0652,71.03,-0.2481,0.0169,0.265,1228.5111,0.16955,-477.449707,-477.439469,-477.438524,-477.485202,36.769,-1841.8932822141,-1853.243037497,-1864.504314011,-1707.406180843
gdb_2189,CC1OC(=N)C1C,3.83395,2.55504,1.75926,2.7873,61.81,-0.2579,0.0309,0.2888,750.7001,0.136421,-325.788368,-325.781013,-325.780069,-325.819646,26.797,-1508.287534999,-1517.892187753,-1526.783362774,-1403.291474101
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_133094,c1cnc(nc1CO)F,3.82007,1.12621,0.87452,3.8865,65.86,-0.2642,-0.0469,0.2174,1208.1976,0.101522,-478.02583,-478.018226,-478.017282,-478.058593,27.443,-1468.103741166,-1475.7750386911,-1483.478966684,-1372.050311027
gdb_31015,Cc1c(nc(o1)C)CO,3.11699,1.17419,0.8844,1.7384,76.19,-0.2212,0.009,0.2301,1314.2827,0.146755,-439.133624,-439.124205,-439.123261,-439.168203,33.481,-1780.566827644,-1790.6540348191,-1800.729946832,-1659.131913473
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_83466,CC1N2CCC12CC=O,3.54121,1.02826,0.93251,2.9728,79.72,-0.2295,-0.0229,0.2066,1320.3721,0.169623,-403.114835,-403.105681,-403.104737,-403.149554,33.63,-1905.1097938921,-1917.1410239491,-1928.402927972,-1770.6477928811
gdb_122072,CCCCC(CO)C#N,3.25054,0.65918,0.57259,3.3015,83.34,-0.2813,0.0274,0.3088,1976.3239,0.192699,-404.372,-404.36098,-404.360035,-404.409202,38.541,-2066.1405259631,-2078.7779297141,-2091.225198238,-1919.8656680271
gdb_50078,O=CC1NC1C1CCC1,3.15274,0.9499,0.7909,3.189,81.29,-0.2469,-0.0252,0.2216,1464.6895,0.170875,-403.118842,-403.109981,-403.109037,-403.153629,32.611,-1907.624222455,-1919.8393126491,-1931.101216672,-1773.2048920561
gdb_66469,CC12C3C1C1(O)CN2C31,3.45732,1.60064,1.47746,0.5245,74.48,-0.2154,0.0678,0.2832,953.9069,0.147703,-401.856053,-401.848756,-401.847812,-401.88717,30.084,-1743.064379768,-1754.48378855,-1764.559700563,-1619.7130531111
gdb_42682,O=C1C2C3CC1CC2O3,3.06156,1.7173,1.71342,1.3082,69.84,-0.2384,-0.0222,0.2162,874.8612,0.139345,-421.840733,-421.834576,-421.833632,-421.871082,25.864,-1745.7218803831,-1756.9680966811,-1766.451012689,-1628.6261909471
gdb_3768,Cc1cnnn1C,3.94842,3.32825,1.84784,4.8814,59.28,-0.2455,0.0071,0.2526,674.6334,0.114432,-320.766344,-320.759525,-320.758581,-320.797188,23.725,-1333.934786858,-1342.098051439,-1349.80323445,-1241.67715866
gdb_116071,CCC1CCNC(=O)O1,2.55094,1.28669,0.90294,5.0508,76.26,-0.2488,0.0583,0.3071,1314.5542,0.172345,-440.349059,-440.340047,-440.339103,-440.383265,33.25,-1915.4116091451,-1927.5313179711,-1938.7932219941,-1780.371672345
gdb_75998,OC1C(C#C)C(O)C1=O,1.88608,1.81803,1.22712,2.061,66.95,-0.2402,-0.0399,0.2004,1039.2858,0.109279,-457.717987,-457.708753,-457.707809,-457.752164,33.185,-1532.3644278201,-1539.902065928,-1548.198989926,-1430.7857809361
gdb_13527,[NH3+]C1CCC1C([O-])=O,2.87838,2.01008,1.33937,5.8298,63.95,-0.2496,0.0231,0.2727,921.8418,0.143589,-401.02319,-401.01548,-401.014535,-401.0557,28.773,-1615.1165496861,-1625.3869894891,-1634.8699054971,-1501.5104377991
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_99250,C(C(=O)CO)NC(=O)N,4.76535,0.68771,0.62663,2.5046,66.8,-0.2586,-0.0372,0.2214,1712.8909,0.13437,-492.33379,-492.323828,-492.322884,-492.370315,34.829,-1620.892770031,-1629.749432057,-1639.232348065,-1506.800338669
gdb_72403,CC12CCC(C)(CC1)O2,2.71931,1.49544,1.40435,1.2289,84.19,-0.2474,0.075,0.3224,1101.504,0.207169,-388.331833,-388.323314,-388.32237,-388.364116,34.882,-2189.5395433041,-2204.6355273171,-2217.676419355,-2033.8005946301
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_125903,CC1CC2=C(N1)N=NO2,3.93846,1.35252,1.1301,4.9865,71.28,-0.2117,-0.0355,0.1762,1064.9324,0.125732,-434.033505,-434.026153,-434.025209,-434.065506,28.223,-1557.208764148,-1566.8152994291,-1575.7052194321,-1447.1669033811
gdb_33441,N#CC1(C#N)C2CN1C2,2.22438,2.04104,1.21253,5.222,71.45,-0.2797,-0.0442,0.2356,977.4134,0.101916,-395.655003,-395.647756,-395.646811,-395.686729,27.378,-1456.713825307,-1464.6097710541,-1472.313071538,-1360.126385009
gdb_128017,CN=c1c(=O)onno1,2.72594,1.61164,1.02233,2.9091,63.43,-0.296,-0.0876,0.2084,1062.9704,0.07378,-505.855184,-505.847011,-505.846066,-505.889343,27.709,-1172.644266061,-1178.180150459,-1184.697458933,-1090.186445916
gdb_18391,C1C2OCCC=CC12,3.28124,2.31449,1.56651,1.1602,73.06,-0.2353,0.0163,0.2515,845.5822,0.155907,-347.786564,-347.779805,-347.778861,-347.817101,27.237,-1751.911629159,-1763.668637783,-1773.745177305,-1630.94609172
gdb_82874,CC1C2CC3OC2(C)C13,2.804,1.66204,1.35931,1.6208,81.36,-0.2327,0.0923,0.325,1047.6312,0.183576,-387.062022,-387.054196,-387.053252,-387.093776,32.055,-2020.5733324191,-2034.3270746811,-2046.181974709,-1877.8733932561
gdb_93006,CC1CC=CC2(O)CC12,2.59685,1.48969,1.10646,1.2099,83.51,-0.2234,0.0215,0.2449,1167.4182,0.182969,-387.094619,-387.086039,-387.085095,-387.127122,34.566,-2041.0282432921,-2054.3088437681,-2066.163743796,-1898.7983083701
gdb_116445,CCC1CCCCC1C,2.33229,1.18661,0.92409,0.0378,95.29,-0.281,0.0793,0.3603,1448.5773,0.254006,-353.592114,-353.58215,-353.581206,-353.626504,39.122,-2488.858826268,-2506.6028982611,-2522.015774319,-2307.9561391851
gdb_39272,C1C2OCC3COC12C3,2.38665,2.28145,1.56337,1.2977,73.66,-0.2261,0.0807,0.3068,906.5191,0.162245,-422.990142,-422.983508,-422.982564,-423.020696,28.301,-1839.1347526501,-1851.8587526431,-1862.527660661,-1708.796740787
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_85055,CC1NC(=O)C(O)C1O,2.36585,1.57173,1.19366,1.639,67.77,-0.2464,0.011,0.2574,1074.5248,0.148116,-476.264108,-476.255219,-476.254275,-476.2975,33.629,-1725.7708592371,-1736.190018673,-1746.265930686,-1603.335068211
gdb_16626,CC1C2CC2OC1=N,3.05313,2.35854,1.55146,2.8207,68.31,-0.2484,0.025,0.2735,844.3286,0.143567,-363.871705,-363.864669,-363.863725,-363.902822,27.475,-1656.7342015841,-1667.4282099621,-1676.911753479,-1542.5099933321
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_20814,CCc1ccnn1C,3.30256,1.83959,1.30391,2.5994,74.45,-0.2275,0.0274,0.2549,975.4845,0.155117,-344.015658,-344.007399,-344.006455,-344.049083,29.453,-1734.795066166,-1745.6101837811,-1755.686723303,-1615.2815845531
gdb_55757,CC(=O)CC12CC1CO2,3.40912,1.12291,0.96358,2.8581,76.46,-0.2326,-0.0098,0.2228,1260.4192,0.157179,-423.003903,-422.994881,-422.993937,-423.038894,32.955,-1847.7699039991,-1858.9954125001,-1869.664320518,-1720.2161495691
gdb_73368,CC12CC3OC1C3CO2,2.50315,2.14088,1.59312,1.0549,73.12,-0.2302,0.0871,0.3173,911.8184,0.161402,-423.010753,-423.003906,-423.002962,-423.041492,28.805,-1852.0683406491,-1864.658681225,-1875.3275892431,-1721.846417951
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_52594,CC#CC(C)(C#C)C#N,2.04047,1.09794,0.91557,4.1332,83.87,-0.27,0.0108,0.2808,1387.2799,0.120093,-363.558001,-363.54748,-363.546536,-363.594908,36.226,-1693.0525399771,-1700.6723817641,-1709.562301767,-1586.961475874
gdb_105513,CC(O)C1(CO)CCO1,2.02585,1.51641,1.2008,3.4668,73.82,-0.245,0.0592,0.3042,1165.3153,0.181493,-461.341452,-461.331812,-461.330868,-461.375815,36.256,-1922.5664667631,-1935.180652681,-1947.035552709,-1780.9916512371
gdb_6458,CC1(CO)CC(=N)O1,3.70524,1.49012,1.33222,1.524,65.86,-0.2633,0.0234,0.2867,975.6033,0.14127,-401.004539,-400.996395,-400.995451,-401.037012,30.505,-1603.4128793271,-1613.410980224,-1622.894523741,-1489.783549607
gdb_76818,OC1C(O)C23CC(O2)C13,2.94632,1.68278,1.42972,2.951,68.92,-0.2464,0.047,0.2933,944.3914,0.135684,-458.827902,-458.820744,-458.8198,-458.859073,29.495,-1600.9944596411,-1611.611911921,-1621.094827929,-1484.158558931
gdb_65824,CC1(CCC(=O)C1)C#C,2.44884,1.29704,1.17428,2.7804,80.61,-0.2386,-0.0166,0.222,1165.7442,0.157381,-385.897431,-385.888406,-385.887462,-385.931031,34.694,-1917.633618514,-1928.857871997,-1939.526780015,-1789.4630227371
gdb_113957,OCC1CC1OC1CC1,2.86729,1.02152,0.85402,2.7668,79.09,-0.2451,0.0738,0.3189,1423.4002,0.181576,-424.176617,-424.167236,-424.166292,-424.211826,35.035,-1955.8068735111,-1968.584211769,-1980.439111797,-1815.018954271
gdb_51067,O=CCC12C3CC1CN23,3.77065,1.10755,1.06787,2.4289,76.13,-0.239,-0.0268,0.2122,1181.8588,0.147691,-401.889114,-401.881318,-401.880374,-401.922448,29.302,-1763.8104548171,-1774.9167366081,-1784.992648621,-1641.850315613
gdb_114870,COC1CC2CCC2O1,2.66943,1.4505,1.34096,0.477,77.53,-0.2516,0.0808,0.3324,1095.5073,0.183887,-424.223971,-424.215624,-424.214679,-424.257163,31.986,-1985.5219346971,-1998.948117261,-2010.80238978,-1843.4683298041
gdb_97749,CCC#CC1C2CCN12,3.67141,0.83496,0.77898,2.0345,88.82,-0.2211,0.0389,0.26,1570.2597,0.170899,-365.942535,-365.933354,-365.932409,-365.978662,33.488,-1933.6658459551,-1945.6807607781,-1956.942037292,-1800.3434012881
gdb_20007,O=CC1NC1C1CO1,3.88319,1.49897,1.23746,4.6625,62.69,-0.2434,-0.0234,0.2201,965.8992,0.118028,-399.748423,-399.740887,-399.739942,-399.781003,26.83,-1443.040404197,-1451.642925078,-1459.939849076,-1342.849179712
gdb_49535,O=CC1C2CC1C2C#N,3.69769,1.14434,0.99182,2.6697,74.46,-0.2641,-0.0432,0.2209,1165.9713,0.124673,-400.714746,-400.707114,-400.70617,-400.747296,28.437,-1654.7355854191,-1664.1676731981,-1673.057593201,-1545.6544409311
gdb_25295,c1cc(oc1)C(=O)C=O,4.39236,1.09509,0.87655,5.6,71.42,-0.2476,-0.1001,0.1474,1208.7255,0.088559,-456.602431,-456.5948,-456.593856,-456.635668,26.712,-1460.1946177301,-1466.9610472771,-1474.071979265,-1371.3970741581
gdb_25480,c1cnc(nc1)NC=N,5.42872,1.00038,0.84472,2.9814,82.45,-0.2309,-0.0429,0.188,1293.244,0.116489,-413.05879,-413.05149,-413.050546,-413.090983,27.089,-1561.147010632,-1569.897623637,-1578.194547635,-1457.859029232
gdb_69127,CC12CC1C(=O)C(=N)O2,2.81208,1.55982,1.18339,5.0972,72.22,-0.2524,-0.0647,0.1876,1050.595,0.123863,-437.905616,-437.897806,-437.896862,-437.93785,29.979,-1637.8323754861,-1647.152139154,-1656.042059157,-1528.2969144821
gdb_93422,CC1CNC(=O)C=CN1,2.63252,1.43238,1.11537,5.9143,80.22,-0.2057,-0.0019,0.2038,1138.1156,0.161858,-419.25346,-419.244796,-419.243852,-419.286847,32.94,-1843.4940576731,-1854.9435868871,-1865.612494905,-1714.573588641
gdb_108784,C1COC(=O)C=C1CO,2.78971,1.21315,0.87104,6.5863,72.77,-0.2555,-0.0375,0.218,1278.5942,0.136178,-459.003316,-458.994824,-458.99388,-459.036862,30.939,-1711.0683233671,-1720.848678641,-1730.331594649,-1595.722756532
gdb_42569,O=C1C2C3N2C1C31CN1,3.37782,1.59111,1.31702,3.8918,69.72,-0.2433,-0.0178,0.2255,952.9048,0.11363,-416.725931,-416.719275,-416.718331,-416.756981,26.414,-1513.15010224,-1522.3054585501,-1530.602382548,-1409.505068219
gdb_98666,CNC(=O)C1CC(O)C1,3.58093,1.01512,0.91002,5.2354,77.33,-0.2361,0.0192,0.2553,1353.5071,0.171267,-440.310246,-440.300851,-440.299907,-440.345304,34.42,-1891.0561023281,-1902.935475207,-1914.19737923,-1756.550803196
gdb_65254,CC1(CO1)C1COC=N1,3.21638,1.3565,1.10759,2.1597,71.6,-0.2502,0.0197,0.2699,1115.2785,0.148015,-439.078251,-439.070049,-439.069105,-439.111479,30.517,-1745.8197717871,-1756.670657415,-1766.746569428,-1623.537092957
gdb_20969,CN(C)c1c[nH]nc1,4.63578,1.56566,1.20037,2.4908,71.2,-0.1839,0.0308,0.2147,991.0561,0.14389,-360.04504,-360.037111,-360.036167,-360.077624,28.972,-1604.62836426,-1614.761379592,-1624.244923109,-1490.964521545
gdb_126732,CCn1ccc(n1)C#N,4.09875,0.99434,0.84704,6.7284,79.65,-0.2618,-0.0259,0.2359,1340.1013,0.126011,-396.972973,-396.964733,-396.963789,-397.006935,29.57,-1655.9002421231,-1664.9501769211,-1673.840096924,-1547.344950177
gdb_7059,CC(CC#C)CC#N,6.07081,0.90964,0.85,3.6033,74.58,-0.2741,0.0194,0.2934,1313.4602,0.140144,-326.717261,-326.708171,-326.707227,-326.751188,32.459,-1696.4950543511,-1705.9007867521,-1715.384330269,-1584.2901700611
gdb_9498,NC1CCC1(N)C#N,2.86866,1.7121,1.53331,5.9388,68.6,-0.2425,0.0306,0.2731,921.8371,0.143181,-360.031826,-360.023356,-360.022412,-360.064452,31.406,-1596.336460334,-1606.129993297,-1615.613536814,-1482.698972997
gdb_49942,N=CN1CC1(C#C)C#C,2.57625,1.32717,1.00708,1.5426,82.11,-0.2444,-0.0082,0.2363,1176.3377,0.10939,-379.563007,-379.553972,-379.553028,-379.596711,33.307,-1547.589678687,-1555.252818595,-1563.549742593,-1445.866077224
gdb_21411,N=C1NC=NNC1=N,3.33929,2.45058,1.41336,4.1639,66.36,-0.2143,-0.0255,0.1888,804.5524,0.098644,-390.958302,-390.951658,-390.950714,-390.989325,25.07,-1253.333765844,-1260.717664247,-1267.829223744,-1164.816091286
gdb_51513,N=COC1CC(=O)C=C1,5.07646,0.83746,0.75042,3.5334,75.6,-0.25,-0.0606,0.1893,1446.6524,0.123933,-437.911714,-437.903423,-437.902479,-437.946255,29.612,-1641.6589253681,-1650.676857207,-1659.56677721,-1533.5711276271
gdb_42559,O=C1C2C3C2N1C3C#N,4.30862,1.31043,1.14043,4.5772,66.58,-0.2741,-0.0336,0.2404,1004.8355,0.089736,-415.558459,-415.551731,-415.550786,-415.589874,25.402,-1408.4025349061,-1415.73560508,-1422.845909559,-1318.3575034421
gdb_18140,CN1C2CC(C#N)C12,3.43753,1.89485,1.5291,3.6264,68.91,-0.2498,0.0235,0.2733,857.6118,0.131199,-342.747309,-342.740017,-342.739072,-342.778758,27.325,-1566.746273439,-1576.3910867691,-1585.281006772,-1459.363795814
gdb_66990,OC12C3CC(OC13)C2=O,2.55572,2.04586,1.57547,2.1681,63.45,-0.2325,-0.0297,0.2028,865.4275,0.113397,-457.757679,-457.750784,-457.74984,-457.788842,27.235,-1557.2715150481,-1566.2768967071,-1574.5738207051,-1453.801556038
gdb_20444,C1NC1C1=CN=NN1,6.35997,1.40409,1.24388,5.9345,63.94,-0.2442,-0.0007,0.2435,935.604,0.110187,-374.868187,-374.861658,-374.860714,-374.899663,23.795,-1345.389963653,-1353.735205844,-1361.439761346,-1250.779176705
gdb_51849,O=CNC1CCNC1=O,2.98306,1.22483,0.90353,3.3074,70.0,-0.2526,0.0164,0.269,1235.206,0.13807,-455.219418,-455.211079,-455.210135,-455.253085,30.321,-1685.7991634461,-1695.674900088,-1705.157816096,-1570.169335034
gdb_77306,CC1=CCC(C#C)C1O,2.41523,1.44881,1.11802,1.3648,82.78,-0.2388,0.0203,0.2592,1162.7113,0.157971,-385.873876,-385.864691,-385.863747,-385.907642,34.903,-1902.8526440191,-1913.9764960621,-1924.64540408,-1774.7862147361
gdb_126057,CC1NCC2=C1N=NO2,2.98673,1.62368,1.11107,3.9185,72.0,-0.2351,-0.0414,0.1937,1052.3765,0.124433,-434.033191,-434.024986,-434.024042,-434.067315,29.183,-1557.011726322,-1566.0829964261,-1574.972916429,-1448.3020671621
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_34790,C#CC1N2CC1(C2)C#C,2.33967,1.57544,1.10409,1.476,82.77,-0.2453,0.013,0.2583,1105.4157,0.123108,-363.458625,-363.450659,-363.449715,-363.490997,31.251,-1630.693205593,-1639.916332875,-1648.806252878,-1521.756388175
gdb_114533,CCC1CN2CC(C2)O1,3.58921,1.18396,1.06552,0.301,81.82,-0.2082,0.084,0.2922,1238.9248,0.196269,-404.313803,-404.305587,-404.304642,-404.346583,32.631,-2029.62138469,-2044.0183236771,-2056.465592201,-1880.571681956
gdb_133852,OC12C3C1C1OC3C2=C1,3.75204,1.88715,1.82025,3.5357,67.13,-0.2089,-0.0207,0.1882,786.2082,0.112235,-420.482253,-420.475874,-420.47493,-420.512427,26.66,-1521.1150739771,-1530.444877789,-1538.741801787,-1417.2805322381
gdb_63724,CC1(C)CC2(NC12)C=O,3.10381,1.19497,1.04015,2.8474,82.52,-0.2448,-0.0273,0.2175,1226.706,0.169245,-403.126589,-403.117568,-403.116623,-403.159917,34.622,-1912.4855346781,-1924.6002234321,-1935.861499946,-1777.1506686481
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_65637,OC1(CN2CCC12)C#N,3.4465,1.27642,1.18773,3.5401,72.53,-0.232,0.0017,0.2337,1080.5641,0.136132,-417.963678,-417.955512,-417.954568,-417.997111,30.615,-1661.9958645491,-1671.980787757,-1681.463703765,-1546.4752227031
gdb_76367,OC1C(O)C1(C#C)C#C,2.14883,1.45499,1.18275,1.4803,75.42,-0.2313,0.0185,0.2498,1099.4996,0.108193,-420.527212,-420.517823,-420.516879,-420.560897,35.138,-1549.3272511081,-1556.76825283,-1565.065176828,-1447.695893468
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_84591,OC1C=CC2OC(=O)C12,2.39672,2.03952,1.30146,3.8098,64.69,-0.2788,-0.0234,0.2554,938.6576,0.113909,-457.791342,-457.784219,-457.783275,-457.823031,27.371,-1578.3953505151,-1587.257660122,-1595.55458412,-1475.2554612391
gdb_104643,OCC1(CC(O)C1)C#N,2.48669,1.29102,1.01254,3.2973,72.46,-0.2747,0.0244,0.2991,1195.7254,0.146793,-439.080479,-439.071263,-439.070318,-439.11445,34.116,-1747.2178618391,-1757.4324533411,-1767.507737845,-1625.401422196
gdb_67194,CC12C3C(C#C)C1CN23,2.9657,1.4721,1.21054,1.2781,81.7,-0.2338,0.0473,0.2812,1076.1293,0.14712,-364.715116,-364.707124,-364.70618,-364.747372,31.416,-1791.3009965981,-1802.2849141341,-1812.360826147,-1668.9204263641
gdb_125658,Cc1c2c(cno2)[nH]n1,3.44199,1.64927,1.12277,2.6557,69.95,-0.2456,-0.034,0.2115,1005.3661,0.103382,-432.851509,-432.844492,-432.843547,-432.883037,26.315,-1443.347256098,-1451.386901406,-1459.09020189,-1346.379545346
gdb_15019,C#CC(C#C)C1CO1,2.70045,1.88723,1.26251,1.8359,68.3,-0.2628,0.0263,0.2892,951.0832,0.103913,-345.297539,-345.289365,-345.288421,-345.330302,29.595,-1445.729280262,-1453.044152675,-1460.748708177,-1352.9025014011
gdb_5244,c1cc(oc1)CCO,6.66146,1.0682,0.97649,1.2833,67.33,-0.2155,0.0204,0.2359,1168.0363,0.131044,-383.764511,-383.756765,-383.755821,-383.797441,27.787,-1601.7399403331,-1611.099864577,-1619.990412089,-1495.390970031
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_19739,C1CC2CC3OC2C13,3.79756,2.39017,2.16254,1.8094,68.9,-0.2356,0.0863,0.3219,727.1532,0.158267,-347.795144,-347.789599,-347.788654,-347.824413,24.013,-1757.295656379,-1769.8144609291,-1779.890372942,-1635.5344375281
gdb_7224,C#CCC(=O)C(=N)N,5.20334,1.19956,0.98132,2.6371,65.98,-0.2524,-0.0585,0.194,1117.9123,0.104756,-378.710928,-378.702222,-378.701278,-378.744806,30.987,-1407.583635661,-1414.563418268,-1422.26797377,-1314.840315497
gdb_100084,CCC(C)(C)CC(=O)N,3.08862,0.90987,0.84692,3.3649,85.72,-0.24,0.0307,0.2707,1511.2465,0.214923,-405.599317,-405.587813,-405.586868,-405.636197,42.204,-2208.4413694021,-2222.5521642851,-2236.185424819,-2048.5934917961
gdb_72217,OC12CN3CC=CC1C23,3.34811,1.63895,1.34877,1.9643,76.38,-0.2014,0.0168,0.2182,971.5859,0.149561,-401.903179,-401.896114,-401.89517,-401.934089,29.391,-1772.636368902,-1784.201359772,-1794.277271785,-1649.155147882
gdb_22755,CC1C(CC1=NO)C#N,3.0045,1.01673,0.8056,3.6439,78.14,-0.2605,-0.0117,0.2487,1376.4584,0.134566,-417.974775,-417.965608,-417.964664,-418.009146,33.157,-1668.9593319221,-1678.316118621,-1687.7990346291,-1554.0272935181
gdb_129398,c1c(c(no1)C(=N)N)N,2.69753,1.56127,1.00698,4.8289,70.14,-0.228,-0.0359,0.1921,1103.7822,0.115107,-450.11957,-450.111651,-450.110707,-450.152173,30.174,-1462.611154889,-1470.972712314,-1479.269636312,-1359.324428507
gdb_115540,CCC1OCC1(N)C#N,2.64328,1.09289,1.02865,3.3004,76.51,-0.263,0.0181,0.2812,1286.1631,0.158446,-419.195045,-419.185343,-419.184399,-419.230088,34.928,-1806.8381194381,-1817.63629431,-1828.305202328,-1678.9568053101
gdb_125621,Cc1c(c([nH]n1)CO)N,3.17762,1.18159,0.88298,3.4404,76.8,-0.1883,0.0306,0.2188,1300.2664,0.148083,-435.280452,-435.270729,-435.269784,-435.315257,34.698,-1711.827609257,-1721.7234261871,-1731.798710691,-1590.174321954
gdb_59224,CC(O)C1C2CN2C1=O,2.66506,1.42373,1.22189,3.0174,71.13,-0.2477,-0.0151,0.2326,1091.1826,0.146787,-439.063191,-439.054574,-439.05363,-439.096668,32.391,-1736.3694862471,-1746.95995564,-1757.035867653,-1614.2430571581
gdb_44740,O=C1CC2OC(O1)C=C2,3.12131,1.7312,1.5191,3.9752,64.07,-0.267,-0.02,0.247,885.2114,0.11481,-457.801889,-457.795492,-457.794547,-457.832771,25.631,-1585.0136879381,-1594.3315690791,-1602.6278655681,-1481.367398899
gdb_75624,CN1C(=O)C(O)C11CC1,2.14507,1.73325,1.09042,2.6544,74.2,-0.2333,0.0243,0.2576,1126.9532,0.145849,-439.081286,-439.071851,-439.070906,-439.115755,33.672,-1747.724261602,-1757.801428633,-1767.876713137,-1626.220321441
gdb_83061,NC1C2NC=NC12C#C,2.84312,1.51311,1.265,2.9821,76.69,-0.2156,0.0111,0.2267,1023.7566,0.124893,-396.876042,-396.867878,-396.866934,-396.908299,31.744,-1595.075167244,-1604.172792726,-1613.062712729,-1485.449972453
gdb_11103,O=CC1CC(O1)C=O,6.06651,1.18212,1.12303,4.1304,59.57,-0.2517,-0.0461,0.2056,1028.0738,0.104503,-419.660228,-419.652416,-419.651472,-419.693806,26.177,-1399.9681864371,-1407.50896209,-1415.213517592,-1307.1407800671
gdb_15259,CCC1C(C)C1CC,3.24109,1.18071,1.03833,0.0243,85.68,-0.2563,0.0785,0.3348,1304.9732,0.222433,-314.270427,-314.260264,-314.25932,-314.305469,37.191,-2191.188009447,-2206.1409214081,-2219.77543696,-2033.1925384091
gdb_89790,OC1CC2(CC2)C1C=O,2.68682,1.40594,1.10133,3.1188,76.06,-0.2507,-0.0371,0.2137,1142.255,0.158368,-423.007215,-422.998674,-422.99773,-423.040408,32.724,-1849.848213807,-1861.3755541371,-1872.044462155,-1721.166198195
gdb_101514,CC(CO)CC#CC=O,5.93926,0.5108,0.48987,4.503,84.38,-0.2629,-0.0575,0.2054,2162.7016,0.155634,-423.003534,-422.992579,-422.991635,-423.041724,36.868,-1847.5383531781,-1857.550886782,-1868.2197948,-1721.992000039
gdb_5068,Cc1c(c[nH]c1N)N,3.24269,1.95737,1.24037,1.0247,71.9,-0.1692,0.0618,0.231,961.5385,0.143053,-360.072531,-360.063561,-360.062617,-360.105889,32.521,-1621.879214179,-1631.358992642,-1640.842536159,-1508.70106343
gdb_132411,c1c(cncc1F)C=O,3.79337,1.12532,0.86786,2.5274,70.08,-0.2626,-0.0824,0.1802,1190.5,0.089695,-460.775537,-460.768526,-460.767582,-460.807385,25.836,-1459.989422287,-1467.1449074141,-1474.255839402,-1370.3554092181
gdb_42055,C1C=CC#CC=CCO1,2.43315,1.83582,1.17989,0.1383,83.34,-0.2211,-0.0568,0.1643,1031.4202,0.137675,-384.634897,-384.627244,-384.6263,-384.666619,29.995,-1753.2337906221,-1763.5418809651,-1773.024796973,-1637.255694715
gdb_21797,c1c(nno1)CC=O,6.37792,1.15808,1.07667,2.193,56.88,-0.2619,-0.052,0.2099,1023.9599,0.082487,-414.640856,-414.633837,-414.632893,-414.673823,23.756,-1227.279592164,-1233.5402494571,-1240.0588129491,-1147.079549401
gdb_62602,CC1(C)C2C3C4C3N2C14,3.3663,1.73132,1.51372,1.7149,80.46,-0.2186,0.0812,0.2998,955.8643,0.171734,-365.927206,-365.919851,-365.918907,-365.958311,30.669,-1924.0467604941,-1937.2075067511,-1948.469410774,-1787.5729656291
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_34862,N#CC1C2CCCC1O2,2.56693,1.57677,1.4665,2.2102,73.94,-0.2611,0.0156,0.2768,988.2445,0.15061,-401.957283,-401.949917,-401.948973,-401.98916,28.813,-1806.5871158381,-1817.9632264991,-1828.039138512,-1683.7126960211
gdb_114483,COC1CC2C=CCC12,3.07564,1.28566,1.12087,1.011,83.63,-0.229,0.0313,0.2603,1189.7592,0.183794,-387.080829,-387.072465,-387.071521,-387.114648,32.004,-2032.374894182,-2045.7910366021,-2057.64593663,-1890.9707611041
gdb_91800,CC1C(O)CC2NC12C,2.24434,1.74242,1.27006,3.2996,81.26,-0.2414,0.0671,0.3084,1101.9584,0.195406,-404.351908,-404.343133,-404.342189,-404.384549,35.211,-2053.532615135,-2067.5787765911,-2080.026672624,-1904.39568865
gdb_30840,Cc1cc(oc1NC)O,2.32037,1.38132,0.913,1.6912,76.83,-0.1878,0.0389,0.2267,1283.8401,0.146473,-439.110735,-439.101234,-439.10029,-439.145111,34.487,-1766.203774143,-1776.23952558,-1786.315437593,-1644.641475645
gdb_45140,O=C1OC2CC2NC=C1,2.87403,1.65991,1.11949,6.2407,73.84,-0.2213,-0.0248,0.1965,1040.674,0.126265,-437.897688,-437.890337,-437.889393,-437.929659,28.483,-1632.8574841341,-1642.465274433,-1651.355194436,-1523.1569882631
gdb_56819,CC1C(C(O)C#N)N1C,2.36911,1.26247,0.95298,2.8843,76.82,-0.2369,0.0076,0.2445,1270.3155,0.157096,-419.176529,-419.166352,-419.165407,-419.212079,36.135,-1795.2191627941,-1805.719270891,-1816.3875514001,-1667.6559957291
gdb_102316,COC(CN(C)C)C#N,2.57535,0.99124,0.77543,3.306,80.8,-0.2203,0.019,0.2392,1539.2426,0.179815,-420.387536,-420.37645,-420.375505,-420.425167,38.018,-1927.2853344431,-1938.9921423471,-1950.846414866,-1787.657051835
gdb_125910,CC1CC2=C(O)C=NN12,3.70766,1.2777,1.00188,4.1279,76.29,-0.2043,0.0302,0.2345,1170.5491,0.137044,-417.988127,-417.979945,-417.979,-418.02126,30.359,-1677.3378320901,-1687.3127151541,-1696.795003653,-1561.628937544
gdb_1724,CCC1(COC1)O,4.31028,2.03532,1.8277,0.7382,59.79,-0.2514,0.0603,0.3117,775.481,0.147041,-346.833689,-346.825959,-346.825015,-346.865395,28.16,-1548.655188969,-1558.913078592,-1568.397249618,-1437.294304284
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_120856,COCC1CC1COC,3.73526,0.62478,0.57081,1.8136,85.07,-0.2486,0.0853,0.3339,2022.1579,0.203355,-425.384524,-425.373575,-425.372631,-425.421986,37.873,-2085.9277672601,-2099.4982768941,-2112.539168932,-1933.182664025
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_102711,CN=C(CC1CC1)OC,3.12944,0.96239,0.80261,1.7859,85.21,-0.2381,0.0197,0.2578,1514.9507,0.192,-404.325759,-404.315029,-404.314085,-404.363073,37.459,-2037.1238822941,-2049.9432636551,-2062.391159688,-1890.9193053661
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_25404,N=C1OC=NC=C1C=O,2.80992,1.56365,1.00461,3.5929,70.59,-0.2558,-0.0967,0.1591,1069.5539,0.090107,-452.784877,-452.777565,-452.77662,-452.817144,26.378,-1413.806014905,-1420.771992314,-1427.882296793,-1324.039597437
gdb_101193,CCC(C)C1C2COC12,2.8826,1.04141,0.93356,1.5857,85.22,-0.2315,0.0777,0.3092,1402.6331,0.204891,-388.250224,-388.240598,-388.239654,-388.285165,36.139,-2138.3291613231,-2152.7304928731,-2165.771384911,-1984.2581315711
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_48050,C#CCC#CC(=O)C=O,3.94596,0.68346,0.58463,2.2193,76.23,-0.2626,-0.1078,0.1548,1755.8788,0.084725,-419.369137,-419.35957,-419.358625,-419.406362,31.71,-1450.4763858471,-1456.0285854791,-1463.138889958,-1364.437371839
gdb_10930,CC12CC(C#N)C1N2,5.65789,1.37798,1.27232,4.1378,69.47,-0.2707,0.0233,0.294,968.7758,0.131276,-342.764896,-342.757477,-342.756532,-342.796516,27.752,-1577.7822742221,-1587.3473939091,-1596.237313912,-1470.5071006361
gdb_21274,COc1nc(no1)O,7.34064,1.387,1.1753,2.9353,52.53,-0.2524,0.0052,0.2576,941.1285,0.084091,-451.793239,-451.786242,-451.785298,-451.824707,24.572,-1186.2254433481,-1192.4992783301,-1199.0178418221,-1104.828740922
gdb_1941,O=C1CC(O1)C#C,8.25538,1.68472,1.59494,3.8907,53.22,-0.2784,0.0006,0.279,741.7742,0.077382,-343.240623,-343.23439,-343.233446,-343.270891,22.38,-1177.5287961171,-1183.3947502491,-1189.320945245,-1105.3784388061
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_65672,CC1(CC=O)C2CCC12,4.02433,0.92857,0.90279,2.9478,83.22,-0.2431,-0.0197,0.2234,1375.3083,0.181213,-387.071869,-387.062728,-387.061784,-387.106141,34.37,-2026.752413542,-2039.680981469,-2051.535881497,-1885.632542041
gdb_11297,OC1CCC(C1)C#N,4.44184,1.33753,1.18293,5.1408,68.27,-0.2807,0.0402,0.3209,1021.5262,0.14378,-363.893845,-363.886048,-363.885104,-363.926735,28.675,-1670.6272508441,-1680.8437248731,-1690.32726839,-1557.5156160491
gdb_133579,FC(F)(F)C1CC1C#N,2.69098,1.34026,1.12165,4.7764,55.65,-0.3098,0.0144,0.3243,1044.2809,0.085786,-547.118369,-547.110424,-547.109479,-547.151731,28.515,-1344.9814552941,-1351.550219506,-1358.660523985,-1256.2159146811
gdb_8794,CNC(=O)C(=O)C=O,5.20886,1.20063,0.98177,3.7165,57.12,-0.2456,-0.1188,0.1268,1110.57,0.093124,-435.772305,-435.763593,-435.762649,-435.806922,28.248,-1321.6933412861,-1327.780178586,-1334.891738083,-1235.895290734
gdb_98533,OCC(=O)C12CC(C1)C2,3.64365,1.05333,0.94643,3.9531,76.84,-0.2371,-0.0151,0.222,1284.914,0.158473,-422.978743,-422.969988,-422.969043,-423.01362,32.212,-1831.9817775591,-1843.374830963,-1854.043111472,-1704.356487103
gdb_89441,CC1OC2(C)CN3C1C23,2.73204,1.73579,1.41328,0.7618,77.64,-0.2271,0.0849,0.312,1014.4594,0.171339,-403.111574,-403.103656,-403.102712,-403.143403,31.896,-1903.0634870431,-1915.870318224,-1927.132222247,-1766.787985022
gdb_33980,N#CC12CC1CC21CO1,2.34832,1.74638,1.21444,5.1634,74.5,-0.2707,0.0111,0.2819,1030.4587,0.124345,-400.710009,-400.702404,-400.70146,-400.74216,29.14,-1651.7630752861,-1661.2121058081,-1670.102025811,-1542.431554707
gdb_87245,CC1(COC=N)CC1O,4.71896,0.72433,0.69946,3.0712,79.08,-0.2585,0.0249,0.2834,1643.8164,0.16845,-440.261514,-440.251227,-440.250283,-440.297932,36.509,-1860.47633374,-1871.795968591,-1883.057872614,-1726.824446848
gdb_82432,OC1C2NC2CCC1=O,2.35957,1.81008,1.22942,3.9731,71.13,-0.2519,-0.0203,0.2316,1032.826,0.149418,-439.089484,-439.081628,-439.080683,-439.122077,30.414,-1752.8685803841,-1763.936584126,-1774.01186863,-1630.187433339
gdb_31005,Cc1c(nc([nH]1)O)CO,3.06386,1.17838,0.88329,2.6466,71.86,-0.1961,0.0395,0.2356,1273.7132,0.136452,-455.190169,-455.181137,-455.180193,-455.223962,33.235,-1667.4451527051,-1676.88602561,-1686.368941618,-1551.894390427
gdb_89842,CC1CC2(CC2)CC1O,2.78117,1.2661,1.09392,1.5688,85.04,-0.2512,0.073,0.3242,1241.9492,0.20632,-388.29524,-388.286045,-388.285101,-388.329057,36.242,-2166.577106467,-2181.2488943961,-2194.289786434,-2011.800756599
gdb_41671,C1CN2C=NC3C(O1)C23,3.00012,2.09275,1.68355,3.2333,70.41,-0.2155,0.0134,0.2289,844.0958,0.140318,-417.981902,-417.975717,-417.974773,-418.012219,25.61,-1673.431588565,-1684.659607102,-1694.14252311,-1555.955628675
gdb_56451,OC(C#N)C(=O)C1CN1,2.63195,1.23889,0.92745,2.5667,67.29,-0.2828,-0.0671,0.2157,1215.7398,0.111721,-453.934155,-453.925413,-453.924469,-453.968526,30.787,-1507.136683493,-1514.98242852,-1523.279352518,-1405.319583189
gdb_70700,CC12NC1CNCC2=O,2.27817,1.85284,1.22112,3.2137,75.51,-0.2149,-0.0164,0.1985,1058.1928,0.16134,-419.203052,-419.194854,-419.19391,-419.235584,31.852,-1811.862584001,-1823.6045324091,-1834.273440427,-1682.405594774
gdb_14553,CC1(CO)C2COC12,4.2806,1.45182,1.37016,2.1415,67.45,-0.2342,0.0658,0.3,965.7244,0.152876,-384.885521,-384.877401,-384.876457,-384.917858,30.392,-1677.332184509,-1688.234525875,-1698.311065397,-1557.240139598
gdb_28208,Cc1cc2c([nH]1)NCC2,4.54656,1.18065,0.96015,1.4893,85.13,-0.1636,0.0546,0.2182,1244.3735,0.162461,-382.104256,-382.096098,-382.095154,-382.136824,31.319,-1886.5430576001,-1898.310733877,-1908.979641895,-1757.3646823691
gdb_132242,FC1=NC(=O)NC(=N)O1,2.08571,1.98127,1.01607,3.014,56.08,-0.2864,-0.0527,0.2337,1018.5369,0.066628,-530.034079,-530.027235,-530.02629,-530.066015,24.877,-1188.342658714,-1193.823949829,-1199.748262298,-1111.262590699
gdb_128603,COc1c[nH]nc1CO,2.17662,1.46193,0.93486,4.1063,71.74,-0.2139,0.0178,0.2316,1241.4076,0.136585,-455.140812,-455.131787,-455.130843,-455.175646,32.111,-1636.473190992,-1645.91845646,-1655.4013724681,-1521.575665583
gdb_25641,CC#Cc1cc(c[nH]1)N,6.33223,0.72425,0.65313,1.6931,94.44,-0.1727,0.0119,0.1846,1697.8562,0.136379,-380.88587,-380.876361,-380.875417,-380.921989,33.978,-1749.8464970401,-1758.9893031701,-1768.472219178,-1636.2673680401
gdb_50092,O=CC1CN1CC1CN1,4.49014,0.80326,0.75385,0.9839,78.43,-0.244,-0.0389,0.2051,1512.6374,0.158782,-419.145627,-419.136705,-419.135761,-419.180374,32.319,-1775.827879676,-1787.115511568,-1797.784419586,-1647.760822884
gdb_114374,COC1CC2C(C=O)C12,2.44536,1.28721,0.99751,4.3196,77.24,-0.2335,-0.013,0.2205,1243.0195,0.158128,-422.991574,-422.98274,-422.981795,-423.025627,32.345,-1840.0333455381,-1851.376825731,-1862.04510624,-1711.8909876661
gdb_23838,c1cc(nnc1F)F,5.97474,1.53536,1.22147,4.2827,51.02,-0.2618,-0.0743,0.1875,833.4111,0.060107,-462.727007,-462.721363,-462.720419,-462.75699,21.078,-1088.220460219,-1093.566836899,-1098.899408381,-1019.693339874
gdb_107783,OCC12OC3C(C13)C2=O,2.8599,1.73961,1.31112,4.3269,64.27,-0.2377,-0.0146,0.2231,950.3918,0.111661,-457.699278,-457.69189,-457.690946,-457.731304,28.288,-1520.6243619391,-1529.320381661,-1537.617305659,-1417.6959431961
gdb_17138,OC1CC(C1)N1CC1,5.92509,1.13708,1.05543,2.4568,72.42,-0.2332,0.0809,0.3141,1146.9752,0.16547,-365.012804,-365.004867,-365.003923,-365.045276,30.236,-1744.9324740611,-1756.838202318,-1767.507737845,-1618.187578732
gdb_69806,CC12CC1C1NC1C=C2,3.10181,1.5846,1.2616,1.4596,84.25,-0.2262,0.0164,0.2426,1057.9494,0.173306,-365.992202,-365.984615,-365.983671,-366.023687,31.403,-1964.8323354581,-1977.8474996271,-1989.10940365,-1828.5969940131
gdb_103656,COC1(C)CC(O)C=C1,2.43872,1.39352,1.23094,2.5618,79.8,-0.2493,0.0013,0.2506,1154.4626,0.181505,-424.226456,-424.217045,-424.2161,-424.260364,35.996,-1987.0812945621,-1999.8398075501,-2011.694080069,-1845.4769861131
gdb_89953,CC1CC2(CCN12)C=O,2.74458,1.40078,1.09545,2.9377,79.28,-0.2193,-0.0306,0.1887,1165.4117,0.17021,-403.115112,-403.106362,-403.105418,-403.148995,32.873,-1905.2836138851,-1917.5683575781,-1928.830261601,-1770.2970153501
gdb_78666,CC1C2C3C1C(O)C23O,2.65572,1.55263,1.20816,1.2212,74.93,-0.2409,0.075,0.3159,1084.3411,0.158389,-422.971208,-422.962812,-422.961868,-423.003472,33.344,-1827.2534972441,-1838.8718263791,-1849.540734397,-1697.9885257711
gdb_1141,CC1CC(C1)(C)C,4.65341,1.75304,1.64537,0.0846,74.65,-0.2778,0.0823,0.36,900.4961,0.19399,-274.991042,-274.982821,-274.981877,-275.022667,31.76,-1920.062078344,-1933.567327042,-1945.423482088,-1782.42048923
gdb_19270,COC1C2CC2C1=O,3.20825,1.96571,1.39997,2.2852,65.64,-0.2239,-0.0166,0.2073,901.4625,0.129638,-383.714213,-383.706576,-383.705632,-383.746467,27.687,-1570.177492651,-1579.605815376,-1588.496362888,-1463.404326265
gdb_76468,CC1N(C)C11C2CC1O2,2.82961,1.47024,1.19457,2.4699,79.98,-0.2204,0.0794,0.2998,1117.1232,0.169304,-403.036423,-403.027721,-403.026776,-403.069501,33.248,-1855.9055581841,-1868.220422309,-1879.481698823,-1720.413814904
gdb_50223,O=CC1OC2C3NC2C13,4.22801,1.2592,1.13776,1.7386,68.87,-0.2448,-0.0358,0.209,1056.3332,0.125084,-437.815375,-437.80849,-437.807546,-437.847337,26.506,-1581.2053358171,-1591.10554531,-1599.995465313,-1471.499192365
gdb_80702,CC1C2OC(C=O)C12C,2.22342,1.50747,1.28622,3.8864,76.39,-0.2443,-0.0281,0.2162,1105.5973,0.156501,-422.991735,-422.982601,-422.981657,-423.025371,33.666,-1840.1343744871,-1851.28960198,-1861.958509998,-1711.730345362
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_71363,CC12OC3C1C1OC1C23,3.02363,1.9159,1.56336,1.5881,69.91,-0.2348,0.0644,0.2992,884.4069,0.136078,-421.73954,-421.732827,-421.731883,-421.77024,27.823,-1682.222362146,-1693.1196834401,-1702.602599448,-1565.346928369
gdb_45944,C1CC(=O)C2(C1=O)CO2,2.23429,1.97067,1.14621,2.9293,66.31,-0.2441,-0.0696,0.1745,1018.7099,0.111252,-457.7813,-457.773409,-457.772465,-457.814459,28.717,-1572.0939051371,-1580.474287832,-1588.77121183,-1469.876454091
gdb_39608,C1C=CCC#CCC=C1,2.5418,1.57749,1.04908,0.5625,88.22,-0.2316,0.012,0.2435,1157.1674,0.160944,-348.719826,-348.711635,-348.710691,-348.752357,31.952,-1942.8607353321,-1954.6089588301,-1965.277866848,-1814.2753561061
gdb_27774,Cc1cc(=O)[nH]c(n1)N,1.9939,1.84344,0.96427,4.1856,76.83,-0.2187,-0.0202,0.1985,1170.3917,0.126222,-434.160842,-434.152674,-434.15173,-434.193423,31.091,-1637.113877681,-1646.208365618,-1655.098285621,-1527.435972134
gdb_12855,CC12CCOC1CO2,3.05028,2.28842,1.81373,0.9389,66.47,-0.2458,0.0806,0.3264,814.4876,0.154731,-384.935833,-384.928688,-384.927744,-384.96689,27.797,-1708.9034173171,-1720.4175799581,-1730.49411948,-1588.008160886
gdb_88035,CC1NC11COC1C#N,2.39447,1.36048,1.08115,3.0938,73.09,-0.2683,-0.01,0.2582,1164.3459,0.135287,-417.968225,-417.959554,-417.95861,-418.002006,31.386,-1664.8491479721,-1674.5171791351,-1684.000095143,-1549.546879258
gdb_100853,COC(C)C(C=O)C#N,2.0091,1.28402,0.8466,4.4903,74.32,-0.2707,-0.0458,0.2249,1355.9768,0.143887,-439.094843,-439.084415,-439.083471,-439.131149,35.453,-1756.2314011151,-1765.685451709,-1775.761363722,-1635.880194987
gdb_75337,CC1=CCC2OC2C1=O,2.62545,1.67801,1.1507,3.5131,75.67,-0.2458,-0.054,0.1918,1067.9319,0.136123,-421.848792,-421.840895,-421.839951,-421.881238,29.92,-1750.7789754141,-1760.9333260521,-1770.41624206,-1634.9991723511
gdb_74807,CC1=CC2CC2(C)CC1,3.33949,1.19595,1.03169,0.3086,92.7,-0.2113,0.0285,0.2398,1288.3553,0.206651,-351.176672,-351.167746,-351.166802,-351.209526,35.757,-2228.850472118,-2243.6916874771,-2256.732579515,-2073.725854755
gdb_116309,OCC1CCCC1CO,2.15871,1.17163,0.82837,2.331,81.46,-0.2621,0.076,0.3381,1436.1867,0.206426,-425.427782,-425.417778,-425.416834,-425.463296,36.984,-2113.072551582,-2127.236057221,-2140.276949259,-1959.1050608151
gdb_112817,CCC1OC(C)C1OC,2.30771,1.19218,0.92349,2.1811,82.87,-0.2423,0.0757,0.318,1407.9884,0.203539,-425.409394,-425.398834,-425.39789,-425.445487,37.891,-2101.5339160901,-2115.3485267251,-2128.389418763,-1947.929753034
gdb_27635,Cc1cc(c(o1)N)C#C,3.22732,1.21973,0.89102,1.5803,84.3,-0.181,0.0188,0.1998,1266.8761,0.123085,-400.759626,-400.750642,-400.749697,-400.792977,33.527,-1682.8981893391,-1691.4818849501,-1700.371177444,-1574.3196795601
gdb_54521,CC(=O)C12CCCC1N2,3.13137,1.3134,1.07767,2.8305,79.08,-0.2336,-0.0111,0.2226,1180.4817,0.171691,-403.167964,-403.159333,-403.158389,-403.201545,32.747,-1938.4487195531,-1950.808136817,-1962.07004084,-1803.2726133
gdb_96264,CC1CC(=O)CCCO1,2.18794,1.51829,0.98227,2.2973,79.09,-0.2354,-0.0107,0.2246,1243.6265,0.182962,-424.256283,-424.247328,-424.246383,-424.290047,33.942,-2005.7980055051,-2018.842662597,-2030.696935116,-1864.10333576
gdb_13906,CC1C([NH3+])C1C([O-])=O,2.92784,1.69472,1.5165,6.4059,64.83,-0.2458,0.0264,0.2721,922.7366,0.143082,-401.023853,-401.015831,-401.014887,-401.056145,29.932,-1615.532588153,-1625.6072451481,-1635.090788665,-1501.789679304
gdb_122514,CCC1OC1CCCO,4.3127,0.55635,0.53852,2.8058,83.75,-0.2574,0.0785,0.3359,2142.2455,0.203488,-425.408071,-425.397072,-425.396128,-425.445707,38.589,-2100.7037216831,-2114.242855867,-2127.283747905,-1948.0678050141
gdb_56160,CC(=O)CCC1(CC1)O,3.66754,0.74644,0.70182,3.016,79.5,-0.2371,-0.0044,0.2327,1689.2056,0.178325,-424.233968,-424.223195,-424.222251,-424.27137,38.146,-1991.7951421701,-2003.6989879001,-2015.553887928,-1852.383350167
gdb_70385,CC12CC1OC2(C)C#N,2.38839,1.58471,1.34425,4.1261,75.72,-0.2574,0.0095,0.2669,1048.0744,0.145687,-401.92567,-401.91682,-401.915876,-401.958655,33.454,-1786.7496738211,-1797.194561126,-1807.270473139,-1664.5705339761
gdb_42962,O=C1C2OC2C2COC12,2.6261,2.0065,1.39784,4.2925,63.98,-0.2375,-0.0516,0.186,904.0384,0.113583,-457.731444,-457.724725,-457.723781,-457.762814,25.809,-1540.8088164331,-1549.924639676,-1558.221563674,-1437.468751786
gdb_43817,O=C1OC2(CC2)C1C#N,2.09999,1.76443,1.07509,4.6343,66.88,-0.2983,-0.0214,0.2769,1075.1432,0.100267,-436.699667,-436.691948,-436.691004,-436.732324,28.304,-1508.940144359,-1516.539905858,-1524.243833851,-1413.041081434
gdb_64229,CC1(O)CCC1CC#C,3.03259,0.97342,0.89419,1.8865,84.59,-0.2499,0.0562,0.3061,1400.3208,0.179815,-387.05207,-387.042126,-387.041182,-387.086671,37.912,-2014.3283628511,-2026.753041051,-2038.607941079,-1873.414941811
gdb_93052,CC1=CC=CCC(O)C1,2.08643,1.52935,0.92666,0.921,89.68,-0.2073,-0.0172,0.1901,1293.0484,0.183256,-387.109899,-387.100878,-387.099933,-387.143548,34.789,-2050.616580812,-2063.6204498191,-2075.474722338,-1909.1057712041
gdb_85685,CC1CC(C#N)C11CC1,2.41687,1.37496,1.06109,4.1971,83.55,-0.283,0.0284,0.3114,1207.9483,0.170957,-366.011641,-366.002763,-366.001819,-366.045297,33.782,-1977.030482909,-1989.2355329591,-2000.497436982,-1842.1574635031
gdb_8982,C(CC(=O)C=O)C#N,4.64169,0.98078,0.81771,3.1455,59.69,-0.2721,-0.114,0.158,1265.6293,0.092883,-398.632483,-398.624086,-398.623142,-398.666843,27.62,-1370.629630651,-1376.914760795,-1384.026320292,-1284.926333958
gdb_115022,CCC1CC=CC1C#N,2.07944,1.46889,0.97191,4.008,83.75,-0.264,-0.0012,0.2628,1265.9353,0.171766,-366.046796,-366.037822,-366.036878,-366.080882,33.344,-1999.090561804,-2011.2353709901,-2022.497275013,-1864.487371268
gdb_27632,Cc1cc(c([nH]1)C)C#C,2.98552,1.21094,0.87087,2.9961,91.56,-0.1903,0.0207,0.2111,1328.0318,0.146461,-364.839971,-364.830469,-364.829525,-364.874097,35.021,-1869.6486327931,-1879.6850117391,-1889.760923752,-1748.4415043891
gdb_50581,O=CC1CN2CC2CN1,3.30497,1.23733,1.06884,1.6482,76.77,-0.2143,-0.0262,0.1881,1159.9269,0.160891,-419.176266,-419.168207,-419.167263,-419.209271,30.78,-1795.054127927,-1806.8833000861,-1817.552208104,-1665.893950457
gdb_44071,O=C1CC23COC2C1O3,3.45468,1.53447,1.42112,2.7511,65.86,-0.2438,-0.0302,0.2136,923.9057,0.111853,-457.630537,-457.623884,-457.62294,-457.661452,26.882,-1477.4887657701,-1486.646004607,-1494.9429286051,-1373.863184528
gdb_56739,OC(C#N)C1(CO1)C=O,2.43775,1.34191,1.13052,3.1649,62.56,-0.2829,-0.062,0.221,1090.7639,0.098176,-473.804103,-473.795335,-473.794391,-473.838226,30.741,-1437.79882152,-1444.739698569,-1452.443626562,-1342.563663117
gdb_30346,CC1CNC2=CNC=C12,2.96427,1.56892,1.07146,1.4734,82.62,-0.1707,0.0504,0.2211,1125.4537,0.162812,-382.101988,-382.094109,-382.093165,-382.13403,31.324,-1885.119867188,-1897.0626184761,-1907.731526494,-1755.611422223
gdb_40749,C1NC1C1OC2CCC12,3.7573,1.13157,1.0149,1.5903,78.96,-0.2388,0.0651,0.3038,1238.1924,0.172561,-403.081582,-403.073644,-403.0727,-403.114864,30.54,-1884.243237115,-1897.037518116,-1908.299422139,-1748.879505671
gdb_130367,C(=Nc1nc(no1)O)N,7.39641,0.85386,0.76549,5.8402,69.58,-0.2296,-0.0398,0.1897,1373.2359,0.089932,-486.080232,-486.07208,-486.071136,-486.114492,28.599,-1301.592972998,-1308.030587829,-1315.141519817,-1212.460967129
gdb_35205,N#CC1OC11CC2CC12,3.76517,1.14443,1.07471,4.3997,74.09,-0.2748,-0.001,0.2738,1142.5931,0.124119,-400.705077,-400.697524,-400.69658,-400.73736,28.9,-1648.668200898,-1658.149861888,-1667.039781891,-1539.419511507
gdb_24678,c1cn2c(n1)CCC=C2,3.66401,1.63516,1.16612,3.1788,81.04,-0.2111,-0.012,0.1991,1020.1133,0.140372,-380.930426,-380.923729,-380.922784,-380.961412,26.973,-1777.805788044,-1788.713149482,-1798.195437981,-1661.005655347
gdb_79349,CC1C2C3CC1OCC23,2.67886,1.75214,1.56168,1.4995,80.37,-0.2289,0.0836,0.3125,984.7949,0.185998,-387.102478,-387.095129,-387.094184,-387.133904,30.286,-2045.9598365231,-2060.0129005781,-2071.867173097,-1903.054074408
gdb_55334,NC(=O)N1CCC1C#C,2.32492,1.50132,1.03226,3.9854,75.5,-0.24,0.0331,0.2731,1163.458,0.135472,-417.992033,-417.98289,-417.981946,-418.026436,33.263,-1679.788882244,-1689.160729159,-1698.643645167,-1564.876924128
gdb_86830,CC1CC(CC1=O)C#N,2.67318,1.22742,1.03402,3.7653,75.62,-0.2543,-0.0324,0.2219,1207.1538,0.14769,-402.005288,-401.996601,-401.995657,-402.039111,32.033,-1836.7106853831,-1847.2578566551,-1857.333768668,-1715.0573980801
gdb_127932,CN=c1[nH]nc(n1C)O,3.33607,1.29458,0.94473,1.7605,73.52,-0.1886,0.0483,0.2369,1211.8149,0.136083,-451.335803,-451.326405,-451.325461,-451.370552,33.001,-1597.956688572,-1607.167265674,-1616.650181682,-1482.645634732
gdb_7732,CC1=CC(=O)CCC1,3.24665,1.76247,1.19533,4.0592,76.57,-0.2305,-0.0411,0.1894,1014.615,0.154718,-347.858383,-347.850723,-347.849779,-347.890267,29.096,-1796.97869803,-1808.1703210451,-1818.246860567,-1676.858415214
gdb_102790,NC(=O)C(CO)CC=O,2.33748,1.0529,0.79727,5.851,69.49,-0.2396,-0.013,0.2266,1411.8293,0.145422,-476.260673,-476.250479,-476.249535,-476.297141,35.634,-1723.615365822,-1733.215626013,-1743.291538026,-1603.10979248
gdb_126544,CCCc1nc(no1)N,5.49379,0.78535,0.73019,2.0322,75.28,-0.2344,-0.0039,0.2305,1584.0364,0.148303,-435.288794,-435.279745,-435.278801,-435.323941,32.591,-1717.062289335,-1727.381047331,-1737.456959344,-1595.62361011
gdb_48222,C#CC(=N)N(C=O)C=O,2.65112,1.28382,0.92973,3.4768,69.99,-0.2706,-0.0745,0.1961,1179.8208,0.086214,-452.733151,-452.724276,-452.723332,-452.767473,30.626,-1381.347484371,-1387.332665213,-1394.4435972011,-1292.870597898
gdb_7674,CC1(O)CC2COC12,3.62388,1.85622,1.64528,2.1619,66.97,-0.2429,0.0714,0.3143,860.873,0.152936,-384.904789,-384.897065,-384.896121,-384.936525,29.768,-1689.4230279211,-1700.573862851,-1710.650402373,-1568.953850101
gdb_43516,N=C1NC(=O)CC1C#N,2.92509,1.31281,0.95928,3.5598,69.04,-0.2789,-0.0294,0.2495,1142.8867,0.102722,-432.934973,-432.927242,-432.926298,-432.968207,28.149,-1495.721667274,-1503.313271156,-1511.017199149,-1399.824486876
gdb_114686,CC12CC1CC(CO)C2,3.5372,1.0242,0.95417,1.1588,85.27,-0.2514,0.0791,0.3305,1355.3923,0.20646,-388.292592,-388.283277,-388.282333,-388.326346,36.146,-2164.9154626351,-2179.5119494841,-2192.552841522,-2010.0995797001
gdb_127480,Cn1c(cc(n1)N)C#C,3.33357,1.24557,0.91305,1.3403,84.52,-0.2011,-0.0134,0.1877,1229.5142,0.124571,-396.9226,-396.913676,-396.912731,-396.956506,32.703,-1624.290731266,-1632.911449908,-1641.800742402,-1515.700298816
gdb_79199,CC1C2C3CC(O3)C12C,2.30322,1.94211,1.38816,1.6953,82.0,-0.2406,0.0856,0.3262,1035.1488,0.183293,-387.045372,-387.037269,-387.036325,-387.077487,32.549,-2010.1253075691,-2023.7052298381,-2035.560129866,-1867.6518991551
gdb_100299,CCC(O)(CO)C(C)C,1.88106,1.34699,1.03176,0.3611,84.55,-0.2595,0.0678,0.3272,1354.7226,0.225858,-426.628543,-426.616763,-426.615819,-426.664999,43.762,-2238.709266017,-2253.53542116,-2267.762305208,-2071.961926956
gdb_57790,CC(C)C#CC1CCC1,4.27779,0.61513,0.58948,0.1249,97.44,-0.2362,0.0537,0.2899,2036.7182,0.204926,-351.130564,-351.120158,-351.119214,-351.168054,37.755,-2199.917287146,-2213.8297891851,-2226.870681223,-2047.701801507
gdb_79556,OC1C2C1C1(CN21)C#N,4.07047,1.14936,1.01267,5.1146,70.42,-0.2506,-0.0099,0.2408,1137.8662,0.112139,-416.712875,-416.705291,-416.704347,-416.744775,29.338,-1504.9573447361,-1513.530372694,-1521.827296692,-1401.8456933651
gdb_132647,c1c(nc(c(n1)F)N)F,3.23709,1.38711,0.97143,2.3484,61.92,-0.2297,-0.0453,0.1844,1055.157,0.077642,-518.115497,-518.108486,-518.107542,-518.146948,26.83,-1279.206589423,-1285.472266788,-1291.990202771,-1195.47994608
gdb_33689,C#CC12C3CN4C(C13)C24,4.05885,1.44926,1.36346,1.177,79.28,-0.2216,0.0316,0.2532,964.7252,0.125373,-363.521517,-363.514888,-363.513944,-363.552289,27.535,-1670.1585016211,-1680.2206084361,-1689.110528439,-1560.217669803
gdb_120737,CCCC1NC1C(C)O,3.47082,0.77396,0.70158,2.7223,86.77,-0.2472,0.0673,0.3145,1751.32,0.216798,-405.534609,-405.524072,-405.523128,-405.570637,39.107,-2167.83651703,-2182.5541131161,-2196.188001159,-2007.454001756
gdb_77771,CC12C=CC(=O)C1C2O,2.45081,1.5325,1.33367,3.715,75.05,-0.24,-0.0601,0.1799,1038.6053,0.13536,-421.841146,-421.833011,-421.832067,-421.873469,31.474,-1745.9810416001,-1755.9860450961,-1765.468961104,-1630.1240549301
gdb_8533,CC1C2C3CC2(C)N13,3.93218,1.94479,1.57871,1.5824,76.14,-0.223,0.0942,0.3171,888.608,0.165288,-327.840965,-327.833585,-327.832641,-327.871969,29.31,-1773.777807773,-1786.0336860521,-1796.703221579,-1646.367752904
gdb_78250,CC1C2C(O)C(C=O)N12,2.09477,1.68336,1.42249,2.1941,71.67,-0.2431,-0.0303,0.2128,1020.541,0.146192,-439.031696,-439.022902,-439.021958,-439.065047,32.616,-1716.6060902921,-1727.085490592,-1737.161402605,-1594.400595069
gdb_112671,CCC1CN(C)C(=O)O1,3.39273,1.07923,0.85895,4.702,76.65,-0.2442,0.0574,0.3017,1386.5782,0.171216,-440.349466,-440.340031,-440.339087,-440.384202,33.661,-1915.6670053081,-1927.5212778271,-1938.7831818501,-1780.9596482781
gdb_59346,CC(O)C1CC(O)C1=O,3.07624,1.10524,1.02069,2.1181,71.85,-0.2507,-0.0341,0.2166,1249.6932,0.156974,-460.166634,-460.156959,-460.156015,-460.201344,35.42,-1813.2092183151,-1824.0243359301,-1834.693243948,-1685.223110184
gdb_93534,OC1CNC(=O)CC1O,2.98086,1.28922,1.05432,2.2169,67.93,-0.2401,0.0268,0.2669,1142.9158,0.149142,-476.263507,-476.254955,-476.254011,-476.296634,32.646,-1725.3937263281,-1736.024356297,-1746.10026831,-1602.791645417
gdb_32155,Cc1ncnc(n1)OC,3.98473,1.21562,0.94239,1.0625,74.17,-0.2628,-0.0383,0.2245,1220.7588,0.125289,-434.134561,-434.126205,-434.12526,-434.168332,29.278,-1620.622313652,-1629.5988298971,-1638.4881223911,-1511.691143815
gdb_83546,OC1C2CCC1C21CC1,3.01119,1.46772,1.27873,1.487,81.8,-0.2502,0.0667,0.3169,1078.4006,0.184253,-387.063499,-387.055563,-387.054619,-387.095395,32.48,-2021.500163212,-2035.184879484,-2047.039779512,-1878.889330327
gdb_63668,CC1(CN1CCC#N)C,4.26097,0.70134,0.66553,4.3169,85.04,-0.2407,0.0375,0.2782,1731.8953,0.180639,-383.267049,-383.256837,-383.255893,-383.302711,36.988,-1988.354510323,-2000.6103886021,-2012.46528863,-1847.746686166
gdb_114365,COC1CC2C(O)CC12,2.52407,1.44017,1.3187,2.3708,78.13,-0.2433,0.0669,0.3101,1107.5253,0.183111,-424.184851,-424.176359,-424.175415,-424.217767,33.263,-1960.9737826171,-1974.308976376,-1986.163876404,-1818.7469852401
gdb_87843,OC1CC11OC2CC12O,2.96027,1.41174,1.18954,2.8387,68.64,-0.2353,0.0585,0.2937,1065.5959,0.133462,-458.880031,-458.871648,-458.870704,-458.912654,32.52,-1633.7058763021,-1643.554630057,-1653.037546065,-1517.78111866
gdb_102963,CCC(CCC=O)C=O,2.94188,0.70742,0.60218,3.3798,81.05,-0.253,-0.0354,0.2176,1846.138,0.17842,-424.251405,-424.240383,-424.239439,-424.289795,37.218,-2002.737016603,-2014.4846125921,-2026.33951262,-1863.9452034921
gdb_68045,CC12CC(C)(O1)C21CN1,2.06814,1.9008,1.29418,1.4116,80.18,-0.2332,0.0696,0.3029,1080.4062,0.168941,-403.063813,-403.054904,-403.05396,-403.096701,34.586,-1873.093029694,-1885.2779994561,-1896.539903479,-1737.4820597041
gdb_124313,CC(=O)Cn1cccn1,4.56474,1.00094,0.89388,2.8405,75.53,-0.2349,-0.0253,0.2096,1311.1889,0.135958,-418.044783,-418.036182,-418.035238,-418.079792,30.435,-1712.889981994,-1722.6019387871,-1732.084854795,-1598.358294332
gdb_19614,CC1C2C3C2C1C3C,3.6099,1.92241,1.59025,0.2136,77.99,-0.2429,0.0983,0.3412,907.31,0.177814,-311.824802,-311.817443,-311.816499,-311.855817,29.696,-1912.23955115,-1925.3977873711,-1936.660318903,-1778.459024913
gdb_60187,CC(C)OC1CC1C#N,2.76905,0.99575,0.83582,5.214,81.14,-0.2598,0.0345,0.2943,1447.3053,0.168633,-403.147623,-403.137687,-403.136743,-403.183367,35.949,-1925.6845589841,-1937.2250770031,-1948.486981026,-1791.865754698
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_595,C1CC1CCO,11.05396,1.62236,1.54412,1.392,56.79,-0.2617,0.0807,0.3424,799.4573,0.142775,-271.61389,-271.606856,-271.605911,-271.644826,24.947,-1451.253241989,-1461.059325132,-1469.950500153,-1348.792317451
gdb_127828,CN=C(c1nc[nH]n1)N,4.59034,1.07116,0.87452,3.3662,75.31,-0.2204,-0.0138,0.2067,1281.8615,0.126514,-430.275738,-430.267431,-430.266487,-430.308948,30.387,-1548.337041906,-1557.343678583,-1566.233598586,-1438.693649354
gdb_68142,OC12CC(C1)(CC2)C#C,3.7388,1.20818,1.07735,1.5405,82.25,-0.2479,0.0489,0.2969,1155.8385,0.159289,-385.852609,-385.84444,-385.843496,-385.884701,33.305,-1889.507410116,-1901.2688113031,-1911.937719321,-1760.390530767
gdb_122604,COCCC1CNC1=O,3.69749,0.77335,0.67012,2.8008,77.3,-0.2463,0.0334,0.2797,1683.4897,0.170114,-440.295729,-440.285833,-440.284889,-440.331734,34.402,-1881.9465541751,-1893.5115450451,-1904.773449068,-1748.0355060661
gdb_1021,c1c[nH]cc1C#N,9.05071,1.94203,1.59894,6.359,58.94,-0.2362,-0.0066,0.2296,700.6498,0.081599,-302.355005,-302.349469,-302.348525,-302.384265,20.53,-1225.105273479,-1231.408601384,-1237.33479638,-1152.218220602
gdb_37187,C1OC2C3CC12C1NC31,3.45894,1.74595,1.60303,3.0142,74.21,-0.2267,0.0694,0.2961,890.4962,0.150974,-401.8295,-401.82345,-401.822506,-401.859462,26.645,-1726.4021332911,-1738.6040457961,-1748.679957809,-1602.3260337391
gdb_55727,CC(=O)CC1(CC1)C=O,2.44052,1.30442,1.04713,2.9682,77.0,-0.2402,-0.022,0.2181,1223.7696,0.156112,-423.051903,-423.042206,-423.041262,-423.087535,34.792,-1877.8903359991,-1888.6922759251,-1899.361183943,-1750.7388148381
gdb_4651,C#Cc1cc(oc1)N,7.28525,1.27375,1.08556,2.1011,70.48,-0.193,0.0018,0.1948,1015.7922,0.095463,-361.457481,-361.450171,-361.449226,-361.488745,27.6,-1397.490153396,-1404.4580133321,-1411.56894532,-1310.100112511
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_123806,c1c(onn1)OC2CC2,5.62225,0.98526,0.88905,4.0389,69.29,-0.2437,-0.0242,0.2196,1263.7455,0.111325,-453.895015,-453.887174,-453.88623,-453.928577,28.362,-1482.5759812331,-1490.987111869,-1499.284035867,-1380.2512261481
gdb_4171,ON=C1CCC11CN1,3.59558,1.64351,1.24841,1.0482,70.13,-0.2315,-0.0056,0.226,967.0609,0.130342,-379.839441,-379.831798,-379.830854,-379.871542,28.55,-1487.8840798641,-1497.308010026,-1506.198557538,-1380.654714435
gdb_64844,CC1(CC(C1)C#C)C#C,3.26938,0.99342,0.87179,0.655,89.02,-0.2539,0.0328,0.2868,1375.0745,0.156407,-348.681674,-348.672184,-348.67124,-348.715663,36.474,-1918.920011964,-1929.8531012711,-1940.522009289,-1791.2495408601
gdb_63025,CC1(O)C2CC2OC1=O,2.31363,1.83614,1.40919,3.1391,67.18,-0.2634,-0.0004,0.2629,975.818,0.135232,-458.989831,-458.981762,-458.980818,-459.022107,31.356,-1702.6063645021,-1712.652156083,-1722.135072091,-1586.4638612371
gdb_106555,CCC12CC(C1O)N2C,2.13784,1.5715,1.10573,0.7098,83.05,-0.2099,0.0769,0.2868,1205.344,0.192826,-404.273452,-404.263919,-404.262975,-404.307346,36.643,-2004.3007690311,-2017.8712786651,-2030.319174698,-1855.9501113231
gdb_54230,CC1(CNC1=O)C(N)=O,2.28201,1.54058,1.29636,1.6779,68.99,-0.2456,0.0105,0.2561,1050.3495,0.135969,-455.207927,-455.198846,-455.197902,-455.241801,33.261,-1678.588457527,-1687.998582491,-1697.481498499,-1563.088523478
gdb_16295,OC1CC2NC12C#N,3.49251,1.78984,1.47846,3.8785,63.58,-0.2638,0.0025,0.2663,854.7453,0.108228,-378.686112,-378.679189,-378.678245,-378.717242,26.173,-1392.011372317,-1400.1100034711,-1407.814558973,-1297.543657421
gdb_10258,CC(O)C(C#C)C#N,2.22444,2.05769,1.11835,4.8004,67.05,-0.2863,0.0138,0.3001,1021.4613,0.115717,-362.635333,-362.62622,-362.625276,-362.669038,32.152,-1508.7512641501,-1516.364830847,-1524.662382354,-1409.522010962
gdb_62106,OC(CNC=[NH2+])C([O-])=O,2.50006,1.50011,1.09216,1.7438,64.93,-0.2524,0.0061,0.2585,1106.5974,0.137491,-492.305998,-492.297435,-492.296491,-492.339778,32.032,-1603.453039903,-1613.1875870201,-1622.670503028,-1487.638096336
gdb_104959,CCC1(CO1)C(=O)C#C,2.5076,1.36073,1.05553,2.1027,75.74,-0.2631,-0.0668,0.1963,1180.318,0.132304,-421.785015,-421.775493,-421.774549,-421.819745,34.207,-1710.7583339211,-1719.892982434,-1729.375898442,-1596.411761414
gdb_40489,O1CC1C12OC3C1NC23,3.89695,1.36133,1.22845,2.4255,68.77,-0.2418,0.0494,0.2912,1022.8524,0.123977,-437.733517,-437.726532,-437.725588,-437.765414,27.058,-1529.8387040951,-1539.676162688,-1548.566082691,-1420.091772558
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_12991,CC12OC1CNC2=O,2.79307,2.67331,1.60419,3.8106,61.07,-0.2411,0.0132,0.2543,801.2029,0.119385,-399.827557,-399.820382,-399.819438,-399.858763,26.821,-1492.6977014031,-1501.526753033,-1509.82430454,-1391.644279552
gdb_45322,O=C1CC2OC=NCC12,2.75137,1.683,1.2938,3.2645,69.23,-0.2499,-0.032,0.2179,979.2564,0.125458,-437.900557,-437.89327,-437.892326,-437.932961,27.459,-1634.6578074551,-1644.30575833,-1653.195678333,-1525.229022981
gdb_7800,CC1COCC(=O)N1,3.20592,1.86942,1.25555,3.7843,65.41,-0.2361,0.0278,0.2639,958.7999,0.1436,-401.038644,-401.031047,-401.030103,-401.070582,28.464,-1624.8140737721,-1635.155422092,-1644.638965609,-1510.849026737
gdb_110555,CC12CC3C1C(CO)C23,3.10847,1.24227,1.04982,1.4464,83.77,-0.2599,0.0768,0.3366,1221.6309,0.182027,-387.010662,-387.001989,-387.001045,-387.043986,33.589,-1988.3444701791,-2001.5667123181,-2013.421612346,-1846.6297201461
gdb_104008,CC1(CO)CC2CC1C2,2.90781,1.33537,1.21503,1.3277,84.71,-0.2619,0.0755,0.3373,1156.7071,0.207401,-388.277704,-388.269054,-388.26811,-388.310408,34.954,-2155.5731086431,-2170.586888977,-2183.627781015,-2000.098341258
gdb_36206,C#CCC1=CC2CC1C2,3.78805,1.09982,1.01748,0.5292,86.18,-0.2209,0.0137,0.2346,1235.3335,0.159759,-348.688397,-348.680465,-348.679521,-348.721299,31.433,-1923.1387549711,-1935.0495033001,-1945.718411318,-1794.786181584
gdb_3820,c1nc(on1)C#N,10.19976,2.09928,1.74096,2.5558,47.78,-0.3231,-0.097,0.2261,622.6547,0.044962,-354.290746,-354.285702,-354.284758,-354.319736,17.126,-899.844768455,-903.789917538,-907.937124519,-846.280600215
gdb_18695,O=C1OCCN2CC12,3.22304,2.43727,1.54301,3.4522,61.07,-0.2465,-0.002,0.2445,798.8484,0.120813,-399.801826,-399.795348,-399.794404,-399.832688,24.607,-1476.5512673241,-1485.817692727,-1494.115244234,-1375.281982377
gdb_24116,c1coc(n1)CC2CC2,4.80202,0.9638,0.86472,1.3943,77.67,-0.2357,0.0079,0.2436,1350.1095,0.149184,-401.97069,-401.962727,-401.961783,-402.004779,29.459,-1815.000129001,-1826.001616789,-1836.077528802,-1693.5137590921
gdb_70570,CC12CC1OCC1CN21,2.43733,1.9018,1.34867,1.287,78.12,-0.2178,0.084,0.3017,1018.2121,0.172055,-403.097571,-403.089874,-403.08893,-403.129092,31.677,-1894.2764785161,-1907.221989186,-1918.483893209,-1757.807703723
gdb_64327,CC1(CCCC(=O)N1)C,2.36715,1.38772,1.10594,3.9904,82.82,-0.2325,0.037,0.2695,1217.9104,0.195244,-404.414555,-404.405406,-404.404461,-404.448133,35.883,-2092.8441714581,-2106.6556445481,-2119.102913072,-1944.2952209061
gdb_103537,CC1(CO)C=CCC1O,2.39939,1.39998,1.15538,1.5961,79.26,-0.2431,0.0215,0.2646,1165.6202,0.181595,-424.229039,-424.21947,-424.218526,-424.262919,36.592,-1988.7021503091,-2001.361516875,-2013.216416903,-1847.080271608
gdb_25623,CC#Cc1c(cco1)N,3.47479,0.99303,0.77681,1.8068,89.22,-0.1824,0.0003,0.1826,1440.2662,0.124233,-400.756504,-400.747513,-400.746568,-400.791655,32.167,-1680.939106241,-1689.5184092891,-1698.407701783,-1573.4901126621
gdb_51618,C1C2(N1)CN(C2)CC=O,5.57736,0.74458,0.71355,2.1005,78.11,-0.2285,-0.0269,0.2016,1577.4674,0.157961,-419.150341,-419.141425,-419.140481,-419.185132,32.275,-1778.7859571021,-1790.077354048,-1800.746262066,-1650.746510706
gdb_101298,CC(CO)C1OC1C=O,2.40135,1.07703,0.90611,3.3121,72.82,-0.2615,-0.0456,0.2159,1351.1942,0.155902,-460.139654,-460.129591,-460.128647,-460.17542,35.332,-1796.2790254951,-1806.8506696181,-1817.5195776361,-1668.955566868
gdb_33116,[NH3+]CCC1=COC([O-])=N1,3.29282,1.09888,0.85677,6.9972,71.18,-0.2019,0.0319,0.2338,1311.2369,0.137948,-455.197332,-455.189048,-455.188104,-455.230587,31.009,-1671.9399996721,-1681.8502493091,-1691.3331653171,-1556.0516375521
gdb_110568,COC1C2C3CC2(O)C13,3.67926,1.18923,1.05252,1.9907,76.45,-0.2404,0.0773,0.3177,1195.3892,0.158286,-422.937328,-422.929069,-422.928124,-422.970182,31.837,-1805.9934923241,-1817.6977901921,-1828.366070701,-1677.0987511611
gdb_26954,NC1=C(C=CN1)C1CO1,3.03019,1.27598,0.95954,2.6243,76.27,-0.1992,0.0413,0.2405,1203.9694,0.137233,-418.011771,-418.00329,-418.002346,-418.045744,31.229,-1692.174654886,-1701.961912759,-1711.444828767,-1576.9928679
gdb_30912,CCc1c(ncn1C)O,1.98266,1.7328,0.99767,2.9756,79.17,-0.1881,0.0338,0.2218,1212.1004,0.159693,-419.254995,-419.245561,-419.244617,-419.289558,34.094,-1844.457283988,-1855.4236312721,-1866.0925392901,-1716.27476554
gdb_40702,C1NC1C1OC1C1CN1,3.70369,0.99633,0.91717,0.5192,76.23,-0.2451,0.0729,0.318,1331.8923,0.16049,-419.121982,-419.113595,-419.112651,-419.155748,31.232,-1760.990429371,-1772.613778578,-1783.282686596,-1632.30778625
gdb_130624,C1c2c(onn2)CC1=O,4.76148,1.28567,1.02519,1.585,64.88,-0.2668,-0.0592,0.2077,1045.8966,0.089086,-452.744183,-452.737275,-452.736331,-452.775813,25.73,-1388.2701636591,-1395.4896547041,-1402.6005866921,-1298.1040229581
gdb_107293,OCC12CC1C1OCC21,3.32904,1.28081,1.12917,0.9488,74.35,-0.2434,0.058,0.3014,1125.7268,0.159842,-422.954907,-422.947024,-422.94608,-422.987442,30.88,-1817.0244730351,-1828.9647142871,-1839.633622305,-1687.9295565011
gdb_91440,OC1CC2CC(C=O)C12,2.67485,1.61375,1.21751,3.0251,75.35,-0.2432,-0.0329,0.2104,1054.3156,0.159461,-423.003978,-422.995916,-422.994972,-423.036774,31.089,-1847.8169671741,-1859.6448843151,-1870.313792333,-1718.885830489
gdb_23598,ON=C1CC2C3CC3C12,3.71735,1.21425,1.14443,0.991,78.95,-0.2412,0.0042,0.2454,1119.8141,0.147893,-401.849255,-401.841713,-401.840769,-401.881249,30.3,-1738.7985735861,-1750.064242663,-1760.140154676,-1615.9975723221
gdb_76617,CC1C(N1C)C(C)(C)O,2.43508,1.16053,0.97437,2.554,86.44,-0.2305,0.0825,0.3129,1386.5507,0.214206,-405.534947,-405.523963,-405.523019,-405.570202,41.354,-2168.048615072,-2182.485714635,-2196.119602678,-2007.181035341
gdb_62435,CC1(C#N)C2OC=NC12,3.83287,1.28118,1.23026,3.4643,69.71,-0.263,-0.0157,0.2473,1022.3674,0.113376,-416.814694,-416.80704,-416.806096,-416.846984,28.274,-1568.849683607,-1577.378785935,-1585.675709933,-1465.982760746
gdb_80023,CC1C2C=CC1C21CC1,3.12318,1.49059,1.28193,0.167,87.38,-0.2202,0.0141,0.2344,1088.9869,0.183291,-349.904808,-349.896975,-349.896031,-349.936464,32.561,-2058.595985256,-2072.3459624641,-2084.200862492,-1916.0905738831
gdb_128555,COC1=CC(=N)C=NN1,3.85187,1.17617,0.9063,5.5337,79.78,-0.1974,-0.028,0.1694,1237.8115,0.125565,-434.058982,-434.05065,-434.049706,-434.093013,30.348,-1573.1958109411,-1582.1873874021,-1591.077307405,-1464.427793444
gdb_22084,CC1(CC(=NO)CO1)C,3.6237,1.0134,0.97132,0.9692,78.63,-0.2455,0.0051,0.2506,1309.3084,0.168823,-440.261999,-440.252573,-440.251629,-440.295873,35.854,-1860.7806756051,-1872.6405957051,-1883.902499728,-1725.5324058171
gdb_83355,OC1C2OCC1(O)C=C2,2.2174,2.09171,1.62025,2.4476,67.28,-0.2464,-0.0017,0.2447,898.4276,0.136679,-458.947026,-458.939597,-458.938652,-458.978275,30.329,-1675.7458417571,-1686.193239098,-1695.675527597,-1558.958886749
gdb_131145,c1nc(on1)C2(CC2)O,3.78814,1.33867,1.07684,0.9588,67.94,-0.2556,-0.0301,0.2256,1076.2315,0.112632,-453.928634,-453.920956,-453.920012,-453.961205,28.474,-1503.672206304,-1512.1856209071,-1520.482544905,-1400.7255898
gdb_461,OC1CC=CC1,5.80128,3.66753,2.83902,1.4817,53.91,-0.2461,0.0209,0.267,510.4532,0.120948,-270.441325,-270.435739,-270.434794,-270.470141,21.267,-1343.309771318,-1352.247382005,-1359.952565016,-1252.889489472
gdb_112472,OCC1CC(=O)OC=N1,3.80341,1.07871,0.87441,1.343,66.86,-0.2697,-0.0372,0.2325,1252.9548,0.125061,-475.064435,-475.056474,-475.05553,-475.097437,29.405,-1600.8168745941,-1610.041256894,-1618.931176897,-1491.5073168301
gdb_40882,C1CC2(C1)C1CC2CC1,3.14288,1.4615,1.31056,0.071,88.52,-0.2708,0.0843,0.3552,1100.1825,0.209126,-351.139551,-351.13198,-351.131036,-351.171352,31.699,-2205.556710529,-2221.2482005831,-2234.289092621,-2049.7713261891
gdb_31563,Cc1c(cc([nH]1)OC)N,3.30051,1.09461,0.83179,1.261,81.65,-0.1569,0.0698,0.2267,1391.0135,0.158769,-419.23094,-419.220879,-419.219935,-419.26578,36.163,-1829.362554993,-1839.935454134,-1850.604362152,-1701.353856538
gdb_28186,c1[nH]c2c(n1)nc(o2)N,5.44367,1.36045,1.08988,4.8666,66.12,-0.1913,0.0265,0.2178,1010.073,0.092742,-448.955185,-448.948352,-448.947408,-448.986321,26.156,-1359.800707838,-1367.066634549,-1374.177566537,-1268.964387525
gdb_107603,OCC12CC1NCC2=O,2.72125,1.53398,1.1266,3.1571,71.57,-0.2227,-0.0254,0.1973,1087.8969,0.14898,-439.082206,-439.074088,-439.073144,-439.114893,31.217,-1748.301569882,-1759.2051662661,-1769.281078279,-1625.679408683
gdb_34683,C#CC1C2C3CCC3N12,2.6308,1.79584,1.39641,1.541,80.81,-0.2203,0.0278,0.2481,976.3833,0.148025,-364.692691,-364.685257,-364.684313,-364.724155,30.336,-1777.2291072731,-1788.5631748311,-1798.639086844,-1654.3515499111
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_26522,CC1=C(C)C(=N)N=CN1,2.32401,1.81789,1.03296,5.9245,84.68,-0.2017,-0.007,0.1946,1139.228,0.149121,-398.183221,-398.174408,-398.173464,-398.216815,32.588,-1787.490134441,-1797.9576120701,-1808.033524083,-1665.3329574111
gdb_43192,O=C1C2CCC2C11CN1,2.5623,1.70432,1.22815,2.1984,77.05,-0.2417,-0.0313,0.2104,1043.7317,0.148628,-401.911988,-401.904249,-401.903304,-401.944509,29.661,-1778.1640956831,-1789.3061454871,-1799.381429991,-1655.693791662
gdb_54273,[NH3+]C1(CCCC1)C([O-])=O,2.87992,1.23909,1.13397,5.2331,73.54,-0.2445,0.0244,0.2688,1171.2288,0.172768,-440.339705,-440.330739,-440.329795,-440.374625,33.392,-1909.5418899591,-1921.6904641991,-1932.9523682221,-1774.9499945851
gdb_189,c1coc(=O)o1,9.39188,4.18355,2.8943,4.4195,36.02,-0.253,0.0027,0.2556,406.9334,0.050756,-341.145624,-341.141349,-341.140405,-341.173218,15.099,-885.430886725,-889.858590229,-894.006424719,-833.844626853
gdb_96611,CN=C(C(=O)N)N(C)C,1.97781,1.50014,1.00247,3.7108,81.04,-0.2222,-0.0091,0.213,1267.7091,0.1687,-436.488386,-436.477342,-436.476398,-436.524739,38.568,-1841.965445749,-1852.8094287781,-1864.071332801,-1707.912580606
gdb_116692,COC=NC1C(C)C1O,3.44104,0.76473,0.72065,4.4906,83.53,-0.2278,0.0069,0.2348,1670.7774,0.168055,-440.259224,-440.248719,-440.247775,-440.296099,36.476,-1859.0393381301,-1870.222176019,-1881.484080042,-1725.6742228511
gdb_64206,CC1(O)COC11COC1,2.51294,1.43046,1.33799,3.6316,70.83,-0.2448,0.0579,0.3027,1072.3682,0.157177,-460.119182,-460.11021,-460.109266,-460.152956,33.473,-1783.4326612471,-1794.688917689,-1805.357825707,-1654.8592046921
gdb_121032,CCCC1CCC(=O)N1,3.698,0.79699,0.68661,3.9985,83.92,-0.2352,0.038,0.2732,1690.923,0.19527,-404.412532,-404.402989,-404.402045,-404.447634,35.271,-2091.5747207511,-2105.1389552951,-2117.586851328,-1943.9820939151
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_39826,C1OC11C2CCCC1O2,2.9406,1.49267,1.4697,2.8038,73.57,-0.2489,0.07,0.3189,1003.7798,0.161001,-422.989218,-422.981932,-422.980988,-423.020743,29.353,-1838.5549343341,-1850.869798459,-1861.538706477,-1708.82623371
gdb_65347,CC1(CC1N1CC1)C#C,3.17379,0.99717,0.96784,1.305,88.06,-0.2319,0.0555,0.2874,1345.305,0.168556,-365.934244,-365.924745,-365.923801,-365.968523,35.922,-1928.463168836,-1940.278535797,-1951.54043982,-1793.9810875371
gdb_73483,CC12OCC3CC1CC23,2.41486,2.21302,1.57628,1.3122,80.67,-0.2305,0.0941,0.3246,944.9055,0.185791,-387.092918,-387.085905,-387.084961,-387.123714,30.043,-2039.960850483,-2054.2247575621,-2066.07965759,-1896.659757698
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_695,C1C2C3CC2C13,8.06963,4.05535,4.05535,0.0,57.31,-0.2893,0.1064,0.3958,432.3178,0.121716,-233.217482,-233.213109,-233.212165,-233.244779,17.897,-1339.522126994,-1349.221533607,-1356.927344127,-1248.404682649
gdb_31642,Cn1cc(cc1N)CO,3.48957,1.02715,0.81511,3.3457,80.71,-0.1844,0.0473,0.2317,1402.2222,0.159765,-419.230303,-419.220577,-419.219633,-419.2652,35.172,-1828.96283176,-1839.745946416,-1850.414854434,-1700.989901318
gdb_4678,Cc1ccc(o1)C#C,5.84372,1.38539,1.12775,1.2162,77.65,-0.2078,-0.0163,0.1915,1015.6303,0.10631,-345.412792,-345.405354,-345.40441,-345.444426,27.506,-1518.0515750391,-1525.8282940761,-1533.532849578,-1424.5163385171
gdb_58996,CC(C)C1=CC2NC2C1,3.49751,1.01635,1.00875,1.3343,88.21,-0.222,0.0214,0.2434,1339.4883,0.19494,-367.204563,-367.195596,-367.194652,-367.238332,34.806,-2097.7481542931,-2111.6744615301,-2124.122357563,-1949.5750816321
gdb_87207,CC1CC1(C)CN1CC1,3.92057,0.8636,0.8048,1.0251,90.86,-0.2291,0.085,0.3141,1560.5432,0.216157,-368.372253,-368.362114,-368.36117,-368.407456,38.195,-2202.6325185891,-2217.6004907661,-2231.234378809,-2041.9883320621
gdb_109813,CCC1C(C)N1CC#N,3.41432,0.8855,0.80514,4.831,83.73,-0.2384,0.0298,0.2682,1500.2402,0.180988,-383.255172,-383.244852,-383.243907,-383.291401,36.692,-1980.9015859301,-1993.089693237,-2004.943965756,-1840.6495593761
gdb_93223,CC1CC(O)CCC1=O,2.55797,1.28014,0.91974,2.9321,78.56,-0.2375,-0.0142,0.2233,1294.4745,0.182647,-424.269498,-424.260315,-424.259371,-424.303242,35.062,-2014.0905369401,-2026.99212198,-2038.847022008,-1872.383317015
gdb_55339,CC(=O)C1CCC1C=O,2.10838,1.53466,1.07617,4.2489,76.66,-0.2362,-0.0272,0.209,1184.4041,0.156772,-423.045001,-423.035523,-423.034579,-423.080274,33.619,-1873.5592688811,-1884.498633278,-1895.167541296,-1746.182471989
gdb_67189,OC12C3NC1C(=N)OC23,3.04422,1.57163,1.51346,2.6293,66.16,-0.2278,0.0088,0.2365,918.7074,0.114525,-453.894942,-453.888165,-453.887221,-453.925925,27.237,-1482.5301730761,-1491.6089732881,-1499.905897286,-1378.5870722801
gdb_51197,N=COC12CC3C1CC23,3.82517,1.19561,1.06592,3.3937,78.91,-0.2594,0.0202,0.2796,1164.0153,0.147913,-401.868826,-401.861186,-401.860242,-401.90176,29.25,-1751.079552225,-1762.28372542,-1772.359637433,-1628.868409421
gdb_90973,CC1CC2N3CC2(C3)O1,3.80086,1.35649,1.26254,1.4497,79.21,-0.2349,0.0661,0.301,1077.9303,0.17259,-403.04975,-403.042365,-403.041421,-403.081517,30.416,-1864.2683706271,-1877.4096641051,-1888.671568128,-1727.9539630481
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_77519,CC12CC(C)(OC1)C2O,2.4916,1.55696,1.39801,1.4716,78.02,-0.2383,0.0813,0.3195,1072.4228,0.182044,-424.222218,-424.213452,-424.212507,-424.254714,35.0,-1984.4219114201,-1997.5851677131,-2009.4394402321,-1841.931560263
gdb_29138,Cc1coc(=O)c(n1)C,2.99895,1.44056,0.98491,2.9514,77.03,-0.2393,-0.0708,0.1685,1167.8762,0.12335,-437.948657,-437.940283,-437.939339,-437.981666,30.759,-1664.8409903551,-1673.806838947,-1682.69675895,-1555.791848826
gdb_22053,CC(=NO)C#CC(=O)C,4.41058,0.63121,0.55597,3.2861,87.38,-0.2513,-0.0748,0.1766,1903.8433,0.119895,-437.839278,-437.828785,-437.82784,-437.876946,35.057,-1596.2046834441,-1603.8408404651,-1612.730132959,-1490.0791063461
gdb_93382,OC1CCC(=O)C2NC12,2.83897,1.52019,1.16599,2.4109,71.28,-0.2423,-0.0227,0.2196,1058.4861,0.149783,-439.089925,-439.082238,-439.081294,-439.122232,30.307,-1753.1453118531,-1764.3193646161,-1774.395276629,-1630.284697234
gdb_80465,CC1OC2C(O)C2C1=O,2.32958,1.68768,1.41416,2.6233,68.27,-0.2489,-0.0264,0.2225,993.3505,0.135033,-458.962253,-458.954123,-458.953179,-458.994957,31.023,-1685.3009213001,-1695.308434832,-1704.79135084,-1569.4269918871
gdb_121917,CCOCC(C)C(C)O,3.8053,0.64458,0.61407,0.5574,86.8,-0.2466,0.0718,0.3184,1974.5011,0.225499,-426.628036,-426.616077,-426.615132,-426.666034,42.432,-2238.3911189541,-2253.1049499861,-2267.331206525,-2072.6113987711
gdb_35981,C1COCC(CO1)C#N,2.45605,1.47432,1.21603,5.3751,72.21,-0.2672,0.0355,0.3027,1086.3112,0.14926,-439.083101,-439.074929,-439.073984,-439.116195,30.344,-1748.863190437,-1759.732901335,-1769.808185839,-1626.496425401
gdb_99882,CC(CO)(C#C)C1CN1,1.93876,1.42524,1.1479,2.0412,80.31,-0.2505,0.0468,0.2974,1201.0497,0.168901,-403.074217,-403.06418,-403.063236,-403.108935,37.53,-1879.62163333,-1891.0987729401,-1902.360676963,-1745.15900481
gdb_80106,CC1N2C=NCC12C#C,2.7433,1.52386,1.2486,1.9385,79.64,-0.2404,-0.0074,0.2329,1051.9199,0.135602,-380.819902,-380.811758,-380.810814,-380.852225,31.405,-1708.450983328,-1718.450339243,-1727.933255251,-1592.489830164
gdb_5291,CC(=O)c1cocn1,5.0064,1.59679,1.21969,2.347,60.55,-0.2522,-0.0488,0.2034,917.1143,0.095721,-398.652265,-398.645264,-398.64432,-398.68406,24.613,-1383.0430136891,-1390.204146397,-1397.315705894,-1295.730156411
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_124006,c1c2n(nn1)C=CCN2,3.89542,1.65793,1.18205,5.6347,74.51,-0.2109,-0.0259,0.185,972.2671,0.116745,-412.988576,-412.981979,-412.981035,-413.019596,25.793,-1517.087093706,-1526.278845538,-1534.575769536,-1413.063044249
gdb_83679,OC1C2CCN2C1C#N,2.51696,1.6512,1.3455,3.1138,71.71,-0.232,0.0007,0.2327,997.0876,0.136825,-417.96476,-417.956694,-417.95575,-417.998115,30.05,-1662.6748292871,-1672.7225033951,-1682.205419403,-1547.1052417391
gdb_13465,CC(=N)N1CCC1=O,3.32586,1.8942,1.23494,3.2045,68.99,-0.2552,-0.0174,0.2379,951.9035,0.130628,-379.959143,-379.951191,-379.950246,-379.991848,28.4,-1562.998162182,-1572.228192063,-1581.118112066,-1456.147812189
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_51041,C#CC1(COC1)OC=O,2.29983,1.33919,0.98528,3.3481,68.32,-0.2722,-0.0092,0.263,1183.3077,0.109325,-457.713234,-457.704315,-457.703371,-457.748027,30.965,-1529.3818775431,-1537.1171809861,-1545.414104984,-1428.1897762031
gdb_130274,C(#N)c1c(noc1N)N,2.07878,1.91111,0.99697,1.9465,68.41,-0.2321,-0.0099,0.2222,1081.3407,0.090534,-448.946642,-448.938528,-448.937583,-448.979137,30.211,-1354.439898451,-1360.901986133,-1368.012290612,-1264.456362869
gdb_16032,CC1C2COC12C#C,3.49142,1.77397,1.45876,1.8464,72.99,-0.2292,0.0163,0.2455,907.0782,0.128963,-346.526695,-346.519022,-346.518077,-346.558329,29.178,-1589.1841127521,-1598.5904726621,-1607.480392665,-1482.2779144581
gdb_21566,c1c([nH]nnc1=O)N,4.11059,1.91631,1.30894,8.2903,61.3,-0.2271,-0.0544,0.1727,843.4355,0.085062,-410.832668,-410.82589,-410.824946,-410.863628,25.303,-1186.768238633,-1193.179498086,-1199.698061578,-1104.948595141
gdb_119664,COCC12CN3C1CC23,3.86013,1.06724,0.97073,2.618,80.32,-0.2271,0.0809,0.3081,1295.6101,0.170545,-403.033173,-403.024809,-403.023865,-403.066835,31.39,-1853.866153934,-1866.3931161011,-1877.655020124,-1718.74087591
gdb_37264,C1C2C1C1C3C4C2C1N34,4.00538,1.85258,1.68992,1.9964,75.44,-0.2388,0.0804,0.3192,845.9236,0.152087,-364.744404,-364.738785,-364.737841,-364.773968,25.12,-1809.67948019,-1822.1524765831,-1832.228388596,-1685.6096557281
gdb_107196,CCC12CC1C1CC1C2,3.59227,1.18708,1.06426,0.3101,88.19,-0.2361,0.0824,0.3185,1254.3395,0.207441,-351.144289,-351.135882,-351.134938,-351.176974,34.154,-2208.5298481711,-2223.6967407011,-2236.737632739,-2053.299181787
gdb_78179,CC1OC(=O)C2C(O)C12,2.34591,1.71745,1.35021,4.0902,67.9,-0.2596,-0.0016,0.258,1004.0609,0.136212,-458.992278,-458.984357,-458.983413,-459.024509,30.614,-1704.1418790251,-1714.280541938,-1723.763457946,-1587.971137855
gdb_30430,CN=c1oc(c(o1)N)N,3.33422,1.19523,0.89027,3.7172,71.76,-0.1888,0.0474,0.2362,1271.921,0.123986,-471.210012,-471.200802,-471.199858,-471.244868,32.96,-1531.292642448,-1539.7326384981,-1548.622558501,-1422.786296204
gdb_87595,CC1OC11C=CC2CC12,3.43524,1.29239,1.17729,1.8494,81.8,-0.2346,0.0039,0.2384,1130.5759,0.159482,-385.873734,-385.865889,-385.864944,-385.905832,31.264,-1902.7635377411,-1914.728251844,-1925.396532353,-1773.650423446
gdb_87022,CC1NC1(C#N)C(N)=O,2.14953,1.58735,1.06146,2.4622,71.19,-0.2752,-0.0102,0.2651,1136.082,0.123825,-434.097556,-434.08836,-434.087416,-434.131487,33.283,-1597.401343107,-1605.8507517921,-1614.740671795,-1488.57057471
gdb_91388,CC1OC2CC(O)C2O1,2.88157,1.43816,1.19768,1.7264,70.85,-0.2489,0.0692,0.3181,1096.3791,0.159404,-460.156883,-460.148693,-460.147749,-460.190248,31.473,-1807.0903780561,-1818.837346536,-1829.506254554,-1678.2602703201
gdb_90503,CC1[NH2+]C2[C-](C=O)C12O,2.0284,1.2834,1.1802,1.208,75.95,-0.2419,-0.0752,0.1667,1191.696,0.143548,-439.030897,-439.020505,-439.019561,-439.066685,36.742,-1716.104710601,-1725.5813515191,-1735.6572635321,-1595.4284548111
gdb_86771,CN1CC(CC#N)C1=O,3.75659,0.98572,0.82431,6.9979,75.21,-0.2567,0.0183,0.275,1366.5935,0.135706,-418.043935,-418.034692,-418.033747,-418.078946,31.761,-1712.357854362,-1721.6669503771,-1731.149238876,-1597.827421718
gdb_29046,c1cc(c(=O)cnc1)N,2.76783,1.68386,1.04694,4.5552,86.64,-0.2107,-0.067,0.1437,1066.8812,0.114761,-416.853977,-416.846483,-416.845538,-416.88595,28.722,-1593.500119654,-1602.129623422,-1610.425919911,-1490.43427644
gdb_24260,C1C2NC2C2=C1N=CO2,4.00127,1.61104,1.25363,2.7798,70.34,-0.2248,0.0006,0.2254,949.2954,0.116622,-416.803704,-416.797618,-416.796674,-416.834124,24.609,-1561.953359697,-1571.4663961371,-1579.763320135,-1457.912995006
gdb_61751,CC(CC=O)C(=O)C=O,3.23275,0.8548,0.75703,1.7061,70.52,-0.256,-0.1058,0.1502,1472.7634,0.131212,-458.990243,-458.980047,-458.979102,-459.027238,34.008,-1702.8648982101,-1711.575978148,-1721.0582666471,-1589.683609916
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_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_86185,CC1CC(O)C(C)(O)C1,2.36037,1.28907,1.04322,0.8862,81.09,-0.2496,0.0667,0.3163,1286.1093,0.204943,-425.451192,-425.44122,-425.440276,-425.485888,38.546,-2127.7625372721,-2141.946123199,-2154.987015237,-1973.281744143
gdb_50081,O=CC1OC1C1CCC1,3.10416,1.04878,0.93062,3.0341,77.52,-0.2585,-0.0421,0.2163,1321.9884,0.158183,-422.997936,-422.989228,-422.988283,-423.03226,31.663,-1844.025557796,-1855.448104123,-1866.116384632,-1716.053254863
gdb_85754,CN1CC(C#N)C2CC12,3.16837,1.28034,1.04455,4.2984,79.6,-0.2197,0.037,0.2567,1173.4229,0.161129,-382.064649,-382.056507,-382.055563,-382.097329,31.446,-1861.689308637,-1873.4670250581,-1884.135933076,-1732.581214414
gdb_65053,CC1(CO1)C1(CC1)C#C,2.30776,1.50606,1.2133,0.9947,81.21,-0.2454,0.0454,0.2909,1120.2933,0.156336,-385.827937,-385.818673,-385.817729,-385.861648,35.463,-1874.0255080681,-1885.0997869,-1895.768694918,-1745.92456579
gdb_17805,NC(=O)C1C2CC1O2,4.73872,1.57271,1.35546,2.929,61.8,-0.2387,0.0114,0.2501,897.1036,0.118953,-399.753893,-399.746602,-399.745658,-399.786689,26.853,-1446.472878427,-1455.229139013,-1463.52669052,-1346.417195886
gdb_132463,OC1=CC=C(F)NC1=N,3.17765,1.34839,0.94668,2.7302,71.36,-0.187,-0.0174,0.1696,1117.9703,0.101534,-478.002742,-477.995282,-477.994338,-478.034548,29.194,-1453.6158133741,-1461.377472195,-1469.0814001881,-1356.9618571221
gdb_11413,CCC1CNC(=O)C1,5.54006,1.15777,1.0004,3.9261,71.77,-0.2354,0.0384,0.2738,1179.1519,0.167074,-365.121098,-365.112947,-365.112003,-365.153828,30.304,-1812.887933707,-1824.6593750381,-1835.328910565,-1686.3049357
gdb_93987,CC1COC(C=O)C1=O,2.41987,1.42227,1.17227,2.1595,69.23,-0.2457,-0.0521,0.1936,1110.9345,0.13413,-458.991445,-458.982714,-458.981769,-459.025411,31.236,-1703.6191640281,-1713.2495446511,-1722.73183315,-1588.537150973
gdb_125820,Cc1c(con1)NC=N,3.09118,1.27387,0.90723,5.0132,74.67,-0.2157,-0.002,0.2137,1228.1691,0.125006,-434.067449,-434.059035,-434.058091,-434.100803,30.655,-1578.5089296441,-1587.449050367,-1596.33897037,-1469.316088554
gdb_110058,CCC1C(O)CCC1O,2.26876,1.3228,1.14314,2.9072,80.84,-0.2445,0.056,0.3004,1243.2135,0.206462,-425.445309,-425.435639,-425.434695,-425.479888,37.036,-2124.0709018251,-2138.44399547,-2151.484887508,-1969.516690143
gdb_65731,OC1(CC=O)CC2CC12,3.49445,1.11803,1.01258,3.2899,75.27,-0.2427,-0.0192,0.2235,1219.2573,0.157514,-423.003528,-422.994668,-422.993724,-423.037626,33.267,-1847.5345881241,-1858.8617530831,-1869.530661101,-1719.420468157
gdb_44655,O=C1OC2C=CC(=O)C12,2.68156,1.82483,1.23055,4.9156,63.87,-0.267,-0.0823,0.1848,944.0426,0.090391,-456.61301,-456.606412,-456.605468,-456.644392,24.902,-1466.8330354411,-1474.247681785,-1481.358613773,-1376.871462674
gdb_23353,CC(=NO)C1CC2CC12,3.18003,1.15179,0.94218,0.6588,81.73,-0.2357,0.0178,0.2536,1286.5934,0.169816,-403.080419,-403.071295,-403.070351,-403.11476,34.24,-1883.513444148,-1895.563499475,-1906.825403498,-1748.814244735
gdb_8558,CC12OC3CC1(O)C23,2.84354,2.78692,1.74437,0.8336,63.91,-0.215,0.067,0.282,777.2126,0.129496,-383.671457,-383.664404,-383.66346,-383.702143,27.87,-1543.347717847,-1553.142505828,-1562.03305334,-1435.590617349
gdb_23534,ON=C1C2CN2C1C#C,2.13316,1.75626,1.08014,1.014,75.93,-0.2365,-0.0056,0.231,1085.7755,0.110883,-416.671424,-416.663237,-416.662293,-416.704198,30.929,-1478.946469177,-1487.141109208,-1495.438033206,-1376.3832606721
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_81714,OC1C2CCOCC1O2,2.11561,1.88092,1.7639,1.0326,69.72,-0.2477,0.0773,0.325,934.98,0.162188,-460.148412,-460.141243,-460.140299,-460.179574,29.476,-1801.7747493171,-1814.162404486,-1824.831312504,-1671.5622392541
gdb_45768,O=C1CC=CC1CC#N,3.23947,1.11621,0.86303,3.8063,74.76,-0.262,-0.0393,0.2226,1273.3674,0.12426,-400.795418,-400.787219,-400.786275,-400.829205,29.736,-1705.3579914671,-1714.4342816431,-1723.324201646,-1597.0530756121
gdb_62829,CC1(C)C2CC11CCN21,2.50491,1.76467,1.45985,1.3016,87.65,-0.2018,0.0803,0.2822,1037.2619,0.193767,-367.071245,-367.063017,-367.062073,-367.103128,34.342,-2014.089909431,-2028.4799458191,-2040.927841852,-1864.7333547961
gdb_58030,CN(C)C(C#C)C(N)=O,1.87293,1.55824,1.02355,3.4534,78.86,-0.2305,0.013,0.2434,1230.4811,0.156506,-419.185959,-419.17556,-419.174615,-419.221133,37.962,-1801.1365726641,-1811.4973737631,-1822.165654272,-1673.3374622151
gdb_121251,OCCC1COC1CO,3.21573,0.77472,0.66894,3.6156,74.79,-0.2463,0.0635,0.3098,1678.8795,0.1816,-461.327691,-461.317582,-461.316638,-461.363897,35.775,-1913.9313154141,-1926.251199611,-1938.106099639,-1773.512998975
gdb_10380,O=CC1(CCO1)C#C,2.57336,2.13653,1.45306,1.9281,64.65,-0.2496,-0.0433,0.2063,875.9317,0.104441,-382.48537,-382.477429,-382.476485,-382.518155,28.047,-1426.919070478,-1434.379524979,-1442.084080481,-1333.8500731431
gdb_102051,CCC(C=O)C(C)(C)C,1.90101,1.25369,0.94881,2.7203,89.16,-0.2417,-0.0183,0.2235,1423.3587,0.224596,-389.514458,-389.502702,-389.501757,-389.5517,42.75,-2303.795754515,-2318.6375973831,-2332.863853922,-2137.7976612
gdb_131619,C#Cc1cn[nH]c1CO,2.34096,1.4664,0.90922,3.6624,76.69,-0.2205,0.0038,0.2243,1204.4426,0.112958,-416.793314,-416.784755,-416.783811,-416.827183,30.95,-1555.433541187,-1563.39474787,-1571.691671868,-1453.5574550371
gdb_64419,CC1(O)CCCC2CC12,2.30285,1.61015,1.25807,1.1717,84.41,-0.2564,0.0708,0.3272,1134.3483,0.207131,-388.30084,-388.2921,-388.291156,-388.333381,35.843,-2170.091156867,-2185.048461391,-2198.089353429,-2014.514105515
gdb_53729,CC(C)(C)C#CC(=O)N,3.23212,0.72105,0.67829,3.9805,86.94,-0.2483,-0.0145,0.2338,1758.4707,0.167489,-403.167501,-403.156137,-403.155193,-403.206599,39.769,-1938.1581828861,-1948.8026180531,-1960.064522076,-1806.4440437861
gdb_104183,COC1(C)COC(C)C1,2.44681,1.29372,1.17373,1.8138,81.81,-0.2375,0.0774,0.3148,1237.3959,0.204085,-425.431046,-425.420899,-425.419955,-425.46635,37.639,-2115.120740958,-2129.19451281,-2142.235404848,-1961.021473301
gdb_15420,CCC1CN1CCO,5.41753,0.93926,0.87143,2.0353,75.87,-0.2275,0.088,0.3155,1387.5914,0.187848,-366.228225,-366.21877,-366.217826,-366.263269,33.999,-1879.768470436,-1892.4987455191,-1904.354273056,-1741.266566483
gdb_86826,NC(=O)OC1CC(O)C1,4.69366,0.78386,0.7464,2.2612,69.22,-0.2623,0.0562,0.3185,1521.7505,0.146797,-476.253277,-476.243954,-476.243009,-476.288614,34.037,-1718.9743092581,-1729.121129788,-1739.196414292,-1597.759023237
gdb_45943,C1CC(=O)C2(C1=O)CN2,2.23031,1.96221,1.14808,2.4366,70.55,-0.243,-0.0564,0.1866,1031.2009,0.124484,-437.90979,-437.90189,-437.900946,-437.942734,29.227,-1640.4515980521,-1649.71488591,-1658.604805913,-1531.361668438
gdb_117678,CCOC(C)(C)C1CO1,2.12771,1.19821,0.99312,2.1272,82.33,-0.2504,0.0798,0.3302,1372.3708,0.202,-425.402919,-425.392055,-425.391111,-425.439251,39.445,-2097.4707953151,-2111.0946432141,-2124.135535252,-1944.0166069101
gdb_3801,COc1c[nH]nn1,7.97015,2.13437,1.70157,2.7579,52.26,-0.2247,-0.0013,0.2234,688.7394,0.09173,-356.679691,-356.673566,-356.672621,-356.709894,21.518,-1143.226016632,-1150.047039462,-1156.565602954,-1063.681093265
gdb_61636,CC(CC1OC1C)C=O,3.02693,0.85525,0.74801,1.3218,79.96,-0.251,-0.0215,0.2295,1576.6236,0.179078,-424.224988,-424.214582,-424.213638,-424.261692,36.697,-1986.1601113501,-1998.294252883,-2010.149152911,-1846.310318065
gdb_47678,N=C1CCCNC(=O)O1,2.24508,1.80387,1.10988,4.4656,70.18,-0.2638,-0.0025,0.2613,1077.7427,0.138281,-455.198015,-455.190031,-455.189087,-455.231164,29.856,-1672.368588319,-1682.467090656,-1691.950006664,-1556.413710245
gdb_89444,OC1CC2(O)CN3C1C23,2.85281,1.67617,1.41282,3.4747,70.1,-0.221,0.0577,0.2787,961.5959,0.148462,-439.034431,-439.026825,-439.025881,-439.065968,30.812,-1718.3223274071,-1729.547208399,-1739.623120412,-1594.978530858
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_60982,CN(C=O)C1CC1(C)C,3.15935,0.97897,0.91443,3.8928,84.44,-0.2341,0.0288,0.2629,1403.4023,0.192231,-404.367768,-404.357395,-404.356451,-404.402911,37.992,-2063.484907875,-2076.528309949,-2088.976205982,-1915.918008908
gdb_120492,COCC1CC(C)C1O,2.62311,0.9393,0.86715,1.385,82.27,-0.252,0.0589,0.3108,1503.9653,0.204111,-425.402025,-425.391542,-425.390598,-425.437917,38.082,-2096.9098022691,-2110.7727310971,-2123.813623135,-1943.1795099041
gdb_124225,CC(=N)OC1=CON=C1,4.82811,0.95669,0.91983,2.4435,68.09,-0.2675,-0.0274,0.24,1274.0425,0.111903,-453.933777,-453.92562,-453.924676,-453.968195,28.895,-1506.8994850911,-1515.112322883,-1523.409246881,-1405.11187771
gdb_76057,NC1C(C#N)C11COC1,2.60344,1.28644,1.10245,3.2397,73.36,-0.2485,0.0146,0.2631,1144.3126,0.13605,-417.968723,-417.959932,-417.958988,-418.00262,31.581,-1665.161647454,-1674.754377537,-1684.237293545,-1549.932169784
gdb_90801,CC1CC2C3C2C2C3C12,3.05151,1.71077,1.37963,0.1254,83.97,-0.2024,0.0847,0.2872,1017.5505,0.18539,-349.906767,-349.899535,-349.898591,-349.938548,30.322,-2059.825275387,-2073.9523855041,-2085.807285532,-1917.3983026391
gdb_57928,CC(C)C(=O)NC(=N)N,3.37119,0.87588,0.82035,0.7218,80.02,-0.2297,-0.0021,0.2276,1509.0047,0.170571,-436.52923,-436.518947,-436.518003,-436.565638,37.448,-1867.595423345,-1878.9169407231,-1890.1788447461,-1733.577071197
gdb_42426,C#CC(=O)OC1CCC1,4.63882,0.86039,0.78462,1.9259,77.24,-0.277,-0.0402,0.2368,1455.7882,0.134357,-421.808421,-421.799577,-421.798633,-421.843062,31.897,-1725.4458095751,-1735.00590919,-1744.488825198,-1611.043388767
gdb_81623,CC1C2OC1C2OC=N,4.25756,0.91661,0.83238,1.5114,75.89,-0.2532,0.0167,0.2699,1406.748,0.146352,-439.007847,-438.99932,-438.998376,-439.042121,31.333,-1701.6406281511,-1712.287573354,-1722.363485367,-1580.014323735
gdb_64344,CC1(COCC(=O)O1)C,2.45131,1.49753,1.18318,3.7428,71.99,-0.2517,0.0115,0.2633,1117.0905,0.158156,-460.205845,-460.197011,-460.196067,-460.239166,33.459,-1837.8144737141,-1849.157326398,-1859.8262344161,-1708.9567555821
gdb_62416,NC1(C#N)C2CN2C1=N,2.49016,1.53612,1.38116,4.5584,71.03,-0.254,-0.0303,0.2236,993.5986,0.112941,-412.936519,-412.928352,-412.927408,-412.969143,30.424,-1484.420857693,-1492.627420395,-1500.924344393,-1381.403332672
gdb_14605,C(CC#CC=O)C=O,15.33229,0.5588,0.54838,1.9185,71.0,-0.2663,-0.0677,0.1986,1851.768,0.103531,-382.524927,-382.515777,-382.514833,-382.561633,28.893,-1451.741443991,-1458.4432401111,-1466.147795613,-1361.132909445
gdb_91364,CC1OC2CC(O)C1O2,2.13771,2.05946,1.4472,2.2356,69.55,-0.2431,0.0604,0.3036,976.1969,0.160684,-460.166834,-460.159019,-460.158075,-460.19885,31.003,-1813.3347201151,-1825.3170044701,-1835.985912488,-1683.6581027381
gdb_71328,OC12CC3C1N(C2)C3=O,3.70804,1.53605,1.36404,3.7027,68.0,-0.2349,-0.0109,0.224,937.5058,0.124854,-437.848313,-437.841171,-437.840226,-437.879698,28.121,-1601.8742272591,-1611.613166939,-1620.502459433,-1491.806011114
gdb_107175,CCC12CC1C1C2N1C,3.10973,1.16843,1.00433,1.2784,87.21,-0.1966,0.0769,0.2735,1311.5113,0.192991,-367.127361,-367.118358,-367.117414,-367.160761,35.319,-2049.3032044751,-2063.2069213881,-2075.654817421,-1900.8985809931
gdb_131845,C(CO)N=c1[nH]nn[nH]1,5.72752,0.78467,0.71446,1.5074,70.13,-0.2262,-0.0272,0.199,1506.8176,0.12486,-467.341578,-467.332833,-467.331889,-467.376172,30.837,-1452.976381703,-1461.707541929,-1470.597461932,-1343.945437935
gdb_64192,CC1(O)COC1(C)C=O,2.04504,1.61741,1.40762,2.0674,71.12,-0.2479,-0.0375,0.2104,1061.2012,0.155155,-460.157522,-460.14772,-460.146776,-460.192132,36.042,-1807.491356307,-1818.226780279,-1828.895688297,-1679.4424972761
gdb_83820,OC1C2OCC=CC12O,2.22371,1.79282,1.41045,1.4309,69.23,-0.2246,0.0021,0.2267,985.054,0.135511,-458.928703,-458.92066,-458.919716,-458.960852,31.487,-1664.2479943501,-1674.310101165,-1683.793017173,-1548.025797442
gdb_3367,CC1C2CCOC12,4.28113,2.54309,2.39665,1.4292,63.14,-0.2325,0.0855,0.318,671.7024,0.149928,-309.706892,-309.700356,-309.699412,-309.737153,24.848,-1605.764783059,-1616.772545937,-1626.256716963,-1493.753171541
gdb_6182,CC1(C=CC(=O)O1)C,3.82342,1.67463,1.55834,4.7885,66.96,-0.2651,-0.0416,0.2235,886.1646,0.129872,-383.802685,-383.79517,-383.794226,-383.834106,28.59,-1625.6944688991,-1635.199347722,-1644.089895234,-1518.398587516
gdb_44668,O=C1NC2C=CC3C2N13,3.00503,1.93765,1.73612,4.6999,67.9,-0.2475,-0.0233,0.2242,826.8573,0.11638,-416.819632,-416.813628,-416.812684,-416.849858,24.875,-1571.9483230491,-1581.512815227,-1589.809739225,-1467.786221612
gdb_79871,CN1C2C3COC2C13C,2.90376,1.6133,1.38632,0.5215,78.79,-0.2121,0.0912,0.3033,1027.4806,0.171021,-403.081826,-403.073798,-403.072853,-403.113853,31.792,-1884.396349311,-1897.1341545021,-1908.395431016,-1748.245094072
gdb_121193,COCC1CNC1C#N,2.46888,1.07281,0.81475,3.5359,76.81,-0.2498,0.0132,0.263,1423.2124,0.15929,-419.179048,-419.169616,-419.168672,-419.214171,33.17,-1796.7998579651,-1807.7674602671,-1818.436368285,-1668.968744557
gdb_778,c1noc(=O)o1,9.89124,4.17925,2.93792,3.3641,32.83,-0.2998,-0.0327,0.2672,391.4571,0.038724,-357.171724,-357.167571,-357.166627,-357.199275,14.093,-753.204700281,-756.81977963,-760.374618115,-707.968831489
gdb_87778,CC1OC11CC2(C)OC12,4.05229,1.04551,1.03245,0.7497,76.58,-0.2467,0.0782,0.3249,1264.7401,0.156529,-422.976918,-422.968118,-422.967174,-423.010142,33.489,-1830.8365736341,-1842.201389133,-1852.870297151,-1702.1740108011
gdb_94865,CC1OCC23CC(O2)C13,2.92641,1.77258,1.411,2.5648,75.4,-0.2359,0.076,0.3119,975.2523,0.159811,-422.940569,-422.933164,-422.93222,-422.972176,29.911,-1808.0272489931,-1820.2674395471,-1830.936347565,-1678.3500041071
gdb_31696,CCc1cc(co1)CO,5.5088,0.79178,0.73111,1.7491,79.61,-0.2133,0.0201,0.2334,1580.5868,0.159096,-423.057737,-423.04848,-423.047536,-423.092569,33.524,-1881.551223505,-1892.6292673911,-1903.298175409,-1753.8976951441
gdb_133826,CC12C3N1C1=NC2C3=C1,2.633,1.70035,1.32425,4.8989,80.15,-0.2137,-0.088,0.1257,986.3125,0.109664,-379.531889,-379.523751,-379.522807,-379.564437,30.408,-1528.062853625,-1536.288869106,-1544.585793104,-1425.613851758
gdb_131338,c1(nnc2n1nno2)O,3.69884,1.79143,1.2069,2.7214,54.37,-0.2619,-0.0883,0.1736,876.5357,0.054972,-500.839248,-500.833158,-500.832214,-500.869784,22.775,-1002.111792712,-1007.17704536,-1012.508989333,-930.391279066
gdb_92339,OC1CC2CCC(O)C12,2.07583,1.92117,1.2429,2.0782,76.62,-0.2445,0.0527,0.2972,1072.8025,0.185097,-424.226539,-424.218497,-424.217553,-424.258908,32.722,-1987.1333778091,-2000.7509506181,-2012.605850646,-1844.5633330091
gdb_125071,Cc1cnoc1NC=N,3.0507,1.3024,0.91973,5.7029,78.06,-0.2132,-0.0113,0.2019,1224.6181,0.124457,-434.061689,-434.052899,-434.051955,-434.097194,30.696,-1574.894477804,-1583.5986551431,-1592.488575146,-1467.051408573
gdb_132559,Cc1c(ccc(n1)F)N,3.05648,1.35333,0.94442,4.0774,76.33,-0.2085,-0.0194,0.1891,1168.405,0.124813,-442.105813,-442.097826,-442.096881,-442.13807,30.813,-1654.627026362,-1663.8357209371,-1672.725013431,-1545.1411385691
gdb_26030,CC(C#C)C1=CN=CO1,3.25148,1.13898,1.04482,1.7265,76.1,-0.2429,-0.0011,0.2419,1191.9176,0.123973,-400.746291,-400.737904,-400.73696,-400.779923,30.622,-1674.5303568241,-1683.4886753081,-1692.378595311,-1566.1281770741
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_87751,CC1CC11CC(C1)C=O,4.32449,0.81988,0.77232,3.0062,85.2,-0.2435,-0.0211,0.2224,1533.826,0.180855,-387.079979,-387.070626,-387.069682,-387.11484,34.761,-2031.841511532,-2044.6370475511,-2056.491947579,-1891.0912428321
gdb_94685,CC1OCC2(C)NC12C,2.42651,1.63252,1.18584,2.9218,82.49,-0.2293,0.0707,0.3,1147.4663,0.193479,-404.346799,-404.337398,-404.336454,-404.380143,36.249,-2050.326671654,-2063.980012476,-2076.427908509,-1901.630883996
gdb_80362,CC1C2CC(C)(C#N)N12,2.24452,1.80158,1.23628,3.7782,79.51,-0.2477,0.016,0.2638,1069.7648,0.158757,-382.043207,-382.034458,-382.033514,-382.076037,33.538,-1848.2342606591,-1859.6310791171,-1870.299987135,-1719.2202927861
gdb_115200,OCC1COC(=O)C=C1,4.4846,0.96763,0.82503,5.8069,71.82,-0.2614,-0.0443,0.2171,1333.5161,0.136544,-458.99793,-458.989573,-458.988629,-459.031257,30.723,-1707.6885598931,-1717.5536288821,-1727.0365448901,-1592.205568587
gdb_86657,CC1=CC(O)CC1C=O,2.28486,1.35079,1.03318,1.8757,78.67,-0.2454,-0.0355,0.2099,1214.0436,0.15772,-423.051548,-423.042194,-423.041249,-423.086263,34.035,-1877.6675703041,-1888.684745817,-1899.353026326,-1749.94062339
gdb_109706,CCC1N(C)C11COC1,2.92309,1.06418,0.95627,2.1194,83.0,-0.2266,0.0698,0.2963,1363.6587,0.192695,-404.294089,-404.284274,-404.283329,-404.328915,35.888,-2017.250672264,-2030.64422436,-2043.091492884,-1869.484852944
gdb_93470,NC1COC(=N)NC1=N,3.02154,1.40055,0.98925,0.9653,73.6,-0.2409,-0.0004,0.2405,1152.2431,0.139114,-451.350966,-451.342659,-451.341715,-451.384082,31.236,-1607.471607539,-1617.36679696,-1626.849712968,-1491.135831502
gdb_1725,CC1(CCC1)OC,4.36195,2.03343,1.88797,1.0526,67.28,-0.242,0.0837,0.3257,798.1851,0.170559,-310.904813,-310.896912,-310.895968,-310.936373,29.589,-1729.619371934,-1741.547690515,-1752.217853551,-1605.051932835
gdb_9716,CC1(CCC=C1)C=O,3.5508,1.5687,1.51602,2.8194,73.68,-0.2365,-0.0262,0.2102,937.6302,0.153222,-347.831725,-347.823656,-347.822712,-347.864396,29.816,-1780.2505631081,-1791.1855349421,-1801.262074464,-1660.6241298751
gdb_90004,CC1CC2(C1)NCC2=O,2.81786,1.39318,1.11468,2.4874,79.68,-0.2363,-0.0246,0.2117,1160.9317,0.170604,-403.137676,-403.129005,-403.128061,-403.170965,33.252,-1919.442726961,-1931.7770438651,-1943.038947888,-1784.0833880801
gdb_42230,O=C(C#N)C1C2COC12,4.1973,1.11702,1.0218,4.9529,69.83,-0.2648,-0.0843,0.1805,1132.8352,0.100342,-436.649421,-436.641757,-436.640813,-436.682385,27.673,-1477.4103271451,-1485.044601639,-1492.748529632,-1381.703909483
gdb_3616,C1C2C3COC1C23,4.56679,3.63782,2.8765,1.6076,58.95,-0.2366,0.0927,0.3293,548.3764,0.128024,-308.486338,-308.481329,-308.480385,-308.514774,20.641,-1467.707782987,-1477.8966466201,-1486.194825636,-1367.921929316
gdb_29569,Cc1c[nH]cc1C2CC2,2.77146,1.34038,0.96229,1.6216,86.02,-0.1956,0.0538,0.2494,1256.5677,0.172147,-366.041776,-366.032957,-366.032013,-366.075794,33.454,-1995.940466624,-2008.1825397051,-2019.444443728,-1861.294605476
gdb_68521,CC12CC(C=C1)C(=N)O2,2.84513,1.74641,1.42737,3.162,77.27,-0.2489,-0.0117,0.2372,972.1681,0.149361,-401.970872,-401.963628,-401.962684,-402.00207,29.821,-1815.1143356391,-1826.5670023981,-1836.642914411,-1691.8138372111
gdb_11312,CC1CNC(C=O)=N1,5.39425,1.31732,1.11897,2.5738,68.84,-0.2318,-0.0679,0.1638,1048.4404,0.131245,-379.949024,-379.941343,-379.940399,-379.981204,27.842,-1556.6483986111,-1566.0484834311,-1574.939030943,-1449.468606393
gdb_88984,CC1OC1CC1CC1O,2.93584,1.13777,1.04403,3.1204,78.43,-0.2217,0.0861,0.3078,1266.4044,0.181761,-424.189298,-424.180071,-424.179127,-424.223495,35.166,-1963.7643151401,-1976.638289784,-1988.493189812,-1822.341356792
gdb_112268,CCC1OC(=O)C1CC,2.49727,1.12868,0.84869,4.0497,79.05,-0.2661,0.0133,0.2794,1434.3778,0.181438,-424.2705,-424.260634,-424.25969,-424.305774,35.454,-2014.7193009581,-2027.192297351,-2039.047197379,-1873.972169803
gdb_112019,CCC1C=CC2CC1O2,3.38861,1.26566,1.11565,1.5762,82.85,-0.2325,0.0047,0.2372,1190.3761,0.18422,-387.079153,-387.071127,-387.070183,-387.111708,31.951,-2031.3231890981,-2044.9514295601,-2056.806329588,-1889.1258846441
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_70341,OC12CC1OC1CC21O,2.23619,2.12525,1.39719,1.7062,66.81,-0.2237,0.0571,0.2808,943.6512,0.135002,-458.91093,-458.903249,-458.902305,-458.942413,31.403,-1653.0952768931,-1663.3845419661,-1672.8674579741,-1536.455158991
gdb_34743,C#CC1C2CCC3C2N13,2.88246,1.67326,1.49549,1.8871,79.77,-0.2261,0.0305,0.2566,956.3394,0.149392,-364.740039,-364.73287,-364.731926,-364.771334,29.319,-1806.9404034051,-1818.4407608481,-1828.516672861,-1683.9567970221
gdb_128889,C(#N)c1c(non1)C#N,2.0226,1.96007,0.99542,1.9744,61.91,-0.3475,-0.1226,0.2249,1027.3935,0.042847,-446.487256,-446.48046,-446.479516,-446.519111,23.515,-1066.856288805,-1070.591222373,-1075.330170341,-1003.213071007
gdb_19116,C12C3C4C1C1C2C3C41,3.35378,3.35354,3.3535,0.0,68.99,-0.2559,0.0755,0.3314,591.7634,0.133414,-309.348006,-309.343466,-309.342522,-309.376203,20.899,-1613.731009814,-1625.10398293,-1633.994530442,-1504.924086759
gdb_95640,CC1COCC(=O)C1O,2.29395,1.55872,1.11919,1.8232,71.58,-0.2306,-0.0303,0.2003,1133.0593,0.158899,-460.178181,-460.169236,-460.168292,-460.211793,33.436,-1820.4550647381,-1831.728263923,-1842.397171941,-1691.779951725
gdb_71695,CC12C3CC4(O)C(C14)N23,3.65835,1.51623,1.38158,2.7341,73.97,-0.2168,0.0645,0.2813,985.9142,0.14801,-401.890486,-401.883119,-401.882175,-401.921652,30.294,-1764.6713971651,-1776.0468803171,-1786.12279233,-1641.3508184491
gdb_16071,CN1C2CCC12CO,3.12618,1.80436,1.46961,2.6958,71.8,-0.2443,0.0845,0.3289,941.5058,0.165621,-365.012696,-365.00468,-365.003736,-365.044774,30.586,-1744.864703089,-1756.7208581351,-1767.390393662,-1617.872569214
gdb_19031,N=C1OC2CN3C2C13,4.40043,2.28395,1.93855,3.0154,62.06,-0.2498,0.0058,0.2556,702.75,0.110023,-378.682095,-378.676583,-378.675639,-378.711569,22.304,-1389.490668664,-1398.474715017,-1406.179270519,-1293.983798864
gdb_7223,CC(=O)C(=O)CC#N,5.18091,1.17285,0.96757,4.1048,59.65,-0.2667,-0.1076,0.1592,1117.1782,0.092012,-398.642317,-398.633623,-398.632679,-398.677024,28.666,-1376.8005541571,-1382.899314128,-1390.010873625,-1291.315003087
gdb_119249,COCC1(CC1)OC=O,1.76528,1.44241,0.89877,4.5797,73.79,-0.2653,0.0148,0.2801,1338.685,0.156402,-460.156207,-460.146432,-460.145487,-460.191621,34.444,-1806.6661819721,-1817.4185486871,-1828.0868291961,-1679.121840177
gdb_17155,N#CC12NC3C1NC23,4.26765,2.0274,1.63545,5.1809,63.15,-0.2514,-0.003,0.2484,762.3216,0.097419,-357.528444,-357.522555,-357.521611,-357.558449,22.864,-1281.144964724,-1289.00388744,-1296.115446937,-1192.604699842
gdb_126698,CCN1C(=N)ON=C1C,2.03139,1.84452,1.04814,3.9685,75.15,-0.2167,0.0123,0.2291,1154.8538,0.147393,-435.277463,-435.268451,-435.267507,-435.31154,32.805,-1709.951984856,-1720.293960685,-1730.3698726981,-1587.841871001
gdb_122102,NCC(OCCO)C#N,1.92318,1.05194,0.76827,3.8877,73.13,-0.2576,0.0105,0.2681,1515.0796,0.158175,-456.329855,-456.319422,-456.318478,-456.366534,36.245,-1754.7567549651,-1765.095593249,-1775.764501267,-1627.646021889
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_103989,CC12OC1CC2(O)CO,2.70684,1.333,1.20005,4.0613,71.3,-0.2415,0.0555,0.297,1122.4485,0.156641,-460.120064,-460.110796,-460.109852,-460.153562,35.222,-1783.9861241851,-1795.0566379631,-1805.725545981,-1655.2394751461
gdb_2959,C#CC(=O)N1CC1,5.08691,2.1923,1.60544,3.3752,58.9,-0.26,-0.0436,0.2164,732.3158,0.088877,-323.330261,-323.32343,-323.322486,-323.361262,23.909,-1221.506509364,-1227.885765858,-1234.404956859,-1143.078552017
gdb_27306,Cc1coc(cc1=O)N,3.22896,1.35294,0.95974,4.9425,76.24,-0.2218,-0.0161,0.2057,1176.4047,0.124895,-437.946812,-437.938507,-437.937563,-437.97948,31.404,-1663.6832362501,-1672.692382963,-1681.582302966,-1554.420114152
gdb_86916,CC1CC(CC=O)C1=O,3.84666,0.87343,0.76043,4.0797,77.23,-0.2455,-0.0297,0.2158,1498.423,0.156609,-423.04919,-423.039536,-423.038592,-423.084829,33.926,-1876.1879040821,-1887.0168268951,-1897.685734913,-1749.0407754841
gdb_125891,CC1CC1N1N=NN=N1,3.78448,1.19806,1.14784,5.1598,70.74,-0.2968,-0.0444,0.2525,1107.1637,0.124905,-430.183354,-430.175657,-430.174713,-430.216555,27.927,-1490.36525045,-1499.754667617,-1508.64458762,-1380.7162103171
gdb_60076,CC(C)OC1(CC1)C#N,2.31771,1.30981,0.93329,3.6954,80.5,-0.272,0.0201,0.2921,1311.5418,0.168179,-403.147608,-403.137608,-403.136664,-403.183573,36.49,-1925.6751463491,-1937.175503792,-1948.437407815,-1791.9950215521
gdb_60177,CC(O)CN1CC1(C)C,3.2864,0.848,0.7714,2.1985,87.21,-0.2276,0.0821,0.3097,1625.488,0.214632,-405.52939,-405.518478,-405.517534,-405.565648,40.669,-2164.561547559,-2179.04382777,-2192.677715813,-2004.323359355
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_105542,C1CC(C1)(CO)N2CC2,2.53627,1.37659,1.10674,1.0455,81.89,-0.2234,0.072,0.2954,1198.9919,0.193569,-404.296007,-404.286632,-404.285687,-404.330022,35.706,-2018.454234526,-2032.1238905821,-2044.571159106,-1870.1795054071
gdb_29741,Cn1c(cnc1O)C#N,3.46607,1.34192,0.97332,4.21,72.26,-0.2297,-0.0248,0.2049,1113.968,0.10242,-432.928124,-432.919843,-432.918899,-432.962347,28.996,-1491.423858133,-1498.670332065,-1506.374260058,-1396.147284136
gdb_9863,CC1(CN1)C#CC#N,5.82145,0.93409,0.85891,6.1679,77.76,-0.268,-0.0421,0.2258,1288.0466,0.106841,-341.546621,-341.538649,-341.537705,-341.579315,28.405,-1441.155367161,-1448.5963688831,-1456.300924385,-1347.925100013
gdb_64424,CC1(O)COCC2CC12,2.36489,1.68387,1.30032,1.9465,77.2,-0.2448,0.0755,0.3203,1072.4951,0.18347,-424.220626,-424.212221,-424.211277,-424.252948,33.972,-1983.422917092,-1996.812704134,-2008.667604162,-1840.823379369
gdb_91953,CC1CN2CC2C11CN1,2.29957,1.73103,1.31475,2.6237,81.23,-0.2245,0.0644,0.2889,1071.5913,0.184561,-383.223144,-383.215026,-383.214081,-383.255553,32.482,-1960.803727678,-1974.3736098031,-1986.227882322,-1818.1546167441
gdb_69252,CC12CC1C(=N)OCO2,2.85247,1.56103,1.19684,2.3743,73.78,-0.2583,0.0135,0.2718,1064.0556,0.148385,-439.088043,-439.080081,-439.079136,-439.120467,30.879,-1751.9643399151,-1762.9658277031,-1773.0411122071,-1629.1771438491
gdb_113843,OCC1NC1C1CC1O,4.02918,0.80758,0.73082,3.0099,76.38,-0.2407,0.0745,0.3152,1558.6754,0.170589,-440.226532,-440.217057,-440.216113,-440.261881,35.07,-1838.5248139021,-1850.3539860611,-1861.615890084,-1704.2021198891
gdb_2664,COC=NCC#N,5.70895,1.41907,1.15293,1.9433,57.8,-0.2696,0.0013,0.2708,965.7566,0.100458,-340.636306,-340.628407,-340.627463,-340.669428,25.49,-1264.605710011,-1271.202712128,-1278.314899134,-1180.515111448
gdb_49903,N=CN1CC(C#C)C1=O,3.74332,1.0511,0.90464,4.9911,77.43,-0.2501,-0.028,0.2221,1263.931,0.1115,-416.787419,-416.778743,-416.777799,-416.821406,30.785,-1551.734375632,-1559.6221637621,-1567.91908776,-1449.932335544
gdb_47828,O=C1OCCOC2CC12,2.55558,1.73231,1.17717,3.3837,68.96,-0.2482,-0.0005,0.2477,1030.5884,0.137314,-458.966362,-458.958837,-458.957892,-458.998844,28.859,-1687.8793557811,-1698.266512258,-1707.748800757,-1571.86611937
gdb_106288,CC12CC(CO)(O1)C=C2,3.49335,1.25767,1.17414,2.3248,75.45,-0.2365,0.0003,0.2367,1132.1983,0.157991,-422.982919,-422.974461,-422.973517,-423.015694,33.268,-1834.6022551431,-1846.1816787201,-1856.8505867381,-1705.6579407691
gdb_85362,CC1NC(=O)C=CC1C,2.91613,1.32308,1.0556,4.3029,81.47,-0.2369,-0.0312,0.2058,1194.0799,0.172284,-403.204676,-403.195995,-403.195051,-403.237626,33.78,-1961.485829961,-1973.813871775,-1985.075775798,-1825.913765529
gdb_52610,CC#CC(C)(C)C(C)O,2.40201,0.97363,0.85229,1.2497,90.84,-0.2363,0.0668,0.3032,1541.5023,0.201316,-388.274277,-388.262297,-388.261353,-388.312423,42.819,-2153.4226353,-2166.3468106641,-2179.387702702,-2001.3627718931
gdb_112103,CNC1C=CCOC1=O,2.39309,1.55936,1.16024,4.4734,74.23,-0.231,-0.0133,0.2177,1113.5183,0.148269,-439.104744,-439.096052,-439.095108,-439.13893,31.563,-1762.444367724,-1772.987773942,-1783.063685955,-1640.7628425161
gdb_102188,COC(CC#N)C1CC1,2.98346,1.03651,0.84159,3.5061,79.88,-0.2642,0.0326,0.2968,1394.5484,0.169528,-403.140326,-403.130344,-403.1294,-403.176239,35.24,-1921.1056258111,-1932.617278416,-1943.879182439,-1787.3928705461
gdb_91443,OC1CN2CC(C=O)C12,2.70853,1.65098,1.23265,1.844,72.01,-0.2189,-0.0408,0.1782,1025.6079,0.147866,-439.036525,-439.028605,-439.027661,-439.069229,30.128,-1719.636331253,-1730.6641744191,-1740.740086432,-1597.024837707
gdb_69529,OC12CC1C1(O)CC21O,2.41361,1.7039,1.34696,2.4858,67.63,-0.1967,0.0462,0.2429,995.4357,0.132922,-458.867473,-458.858765,-458.857821,-458.900078,34.088,-1625.8256182801,-1635.4704316101,-1644.9533476181,-1509.8895654761
gdb_86161,CN1CC(O)C(=O)C=C1,3.03316,1.33275,0.95839,5.3838,78.79,-0.2172,-0.0373,0.1799,1203.7821,0.148643,-439.120071,-439.111642,-439.110697,-439.153113,31.728,-1772.062198167,-1782.770639252,-1792.845923756,-1649.662802663
gdb_124012,c1c2c(no1)NCC=C2,3.76507,1.59587,1.1341,3.6243,75.54,-0.2072,-0.0205,0.1867,1002.9408,0.116168,-416.812529,-416.80589,-416.804946,-416.843614,26.151,-1567.491126622,-1576.657150585,-1584.954074583,-1463.868055416
gdb_30613,c1c(ocn1)C(=O)CO,4.55966,1.02307,0.83994,4.1126,66.81,-0.2611,-0.0635,0.1976,1267.4912,0.100574,-473.854628,-473.846531,-473.845587,-473.888191,28.163,-1469.5037137451,-1476.865649333,-1484.569577326,-1373.9171503021
gdb_29894,CN1C=NC(=N)OC1=O,3.35884,1.50172,1.04453,4.4612,68.76,-0.263,-0.055,0.208,1066.4601,0.102046,-470.069085,-470.06127,-470.060326,-470.102176,27.734,-1443.202301519,-1450.740567136,-1458.444495129,-1346.959363662
gdb_95350,CC1OCC2OCC2O1,3.13628,1.45726,1.15556,2.2168,71.61,-0.2514,0.0782,0.3296,1099.643,0.159913,-460.146349,-460.138438,-460.137494,-460.17891,30.269,-1800.4801982501,-1812.4022417411,-1823.0711497591,-1671.145573278
gdb_116163,CCC1COCC(C)O1,2.3688,1.25351,0.87405,0.3501,82.76,-0.2308,0.0906,0.3215,1405.6989,0.205703,-425.440028,-425.430459,-425.429515,-425.474241,36.249,-2120.7570267961,-2135.19349885,-2148.234390888,-1965.97314682
gdb_84803,CC1C=CCC1C1CC1,2.88019,1.21142,0.95482,0.1352,90.37,-0.2344,0.0292,0.2637,1320.8113,0.206888,-351.157257,-351.148333,-351.147388,-351.190999,34.875,-2216.6673848831,-2231.5098552601,-2244.550119789,-2062.099995512
gdb_45666,O=C1NC=C2CC3C2C13,3.4114,1.7183,1.33162,2.4792,76.09,-0.2158,-0.0242,0.1916,936.3322,0.126962,-400.708209,-400.701723,-400.700779,-400.738884,26.742,-1650.633559086,-1660.784772179,-1669.674692182,-1540.375835223
gdb_59592,CC(O)C1CC=CC1=O,2.66233,1.39447,1.13273,2.8991,77.14,-0.2419,-0.0491,0.1928,1144.6684,0.159173,-423.066588,-423.057831,-423.056887,-423.100255,33.079,-1887.1053056641,-1898.4971040501,-1909.166012068,-1758.720729318
gdb_52980,CC#CC12CC1C=CC2,4.15399,0.92437,0.85136,0.1199,91.42,-0.2191,0.0181,0.2373,1434.7359,0.159175,-348.733622,-348.724824,-348.723879,-348.768885,32.711,-1951.5178494961,-1962.8851750311,-1973.55345554,-1824.6468248581
gdb_84522,OC1C=CC2=CCOC12,2.87849,1.78139,1.28138,2.1663,77.13,-0.2266,-0.0299,0.1967,980.8921,0.137863,-421.824857,-421.817632,-421.816688,-421.856403,28.522,-1735.7595474991,-1746.335584185,-1755.818500193,-1619.4149863361
gdb_65801,OC1(CC=CC1=O)C=O,2.52144,1.56194,1.27771,4.6619,68.81,-0.2429,-0.0666,0.1764,1009.0381,0.111129,-457.799821,-457.791689,-457.790745,-457.832923,29.907,-1583.7159993261,-1591.9451523521,-1600.24207635,-1481.462780267
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_28561,c1cc(n(c1O)C=O)O,2.48494,1.79673,1.04276,3.7666,66.89,-0.1857,-0.0375,0.1482,1046.037,0.100856,-473.871972,-473.86404,-473.863096,-473.904389,29.568,-1480.3872298411,-1487.8527044141,-1495.556632407,-1384.081541084
gdb_45715,C1C=CC(=O)C(=O)C1=O,2.35149,1.82995,1.06483,5.594,66.84,-0.2464,-0.1236,0.1228,1035.2627,0.08831,-456.601432,-456.593791,-456.592847,-456.634609,27.371,-1459.5677362391,-1466.327890696,-1473.438822684,-1370.732542127
gdb_59328,CC(C)C1OC(=O)C=C1,3.36997,1.12883,0.89626,4.7192,78.4,-0.2668,-0.0435,0.2233,1310.2586,0.158785,-423.086667,-423.077862,-423.076918,-423.12037,32.901,-1899.705058875,-1911.066736829,-1921.735644847,-1771.343072853
gdb_15502,N=C1NCCN1C=O,3.67824,1.92098,1.29654,6.3959,64.95,-0.2377,-0.0019,0.2358,896.3309,0.121198,-396.014622,-396.007396,-396.006452,-396.046415,26.231,-1449.207562649,-1458.003983811,-1466.301535318,-1348.162298415
gdb_60391,CC(C)CCC1OC1C,3.59006,0.66166,0.607,1.7493,90.43,-0.2563,0.084,0.3403,1970.4816,0.226428,-389.488265,-389.477097,-389.476153,-389.525506,40.482,-2287.3594112781,-2302.5702294381,-2316.797113486,-2121.3606904541
gdb_12484,C1CCOCC(=O)C1,3.26734,1.85564,1.30629,2.891,67.6,-0.2328,-0.0171,0.2157,945.6445,0.155069,-384.95821,-384.950669,-384.949725,-384.990418,28.325,-1722.9451862101,-1734.2108552871,-1744.287394809,-1602.772192638
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_67888,CC12C=CCC3CC1C23,2.64781,1.87009,1.38524,0.3659,87.01,-0.2205,0.0256,0.2461,1019.4898,0.184982,-349.947601,-349.940177,-349.939233,-349.978757,31.332,-2085.4489778931,-2099.4556062821,-2111.31050631,-1942.62981202
gdb_43275,O=C1C=CC2(CN2)C1=O,3.17395,1.52909,1.11385,5.9996,71.89,-0.2334,-0.0961,0.1373,1029.0029,0.101296,-436.689657,-436.682315,-436.681371,-436.721696,27.511,-1502.6587792691,-1510.495111661,-1518.199039654,-1406.371915782
gdb_61169,CC(CC#N)C(C)(C)C,2.74688,0.93688,0.85493,4.2271,89.53,-0.3085,0.037,0.3455,1496.269,0.214831,-368.445236,-368.434077,-368.433133,-368.48137,41.564,-2248.430007936,-2262.7579209331,-2276.391808976,-2088.3700322881
gdb_97003,CN=C1CC2CCC2O1,3.48534,1.21706,1.06538,2.7212,81.56,-0.2397,0.0339,0.2736,1213.1025,0.172063,-403.161275,-403.152821,-403.151877,-403.195266,31.479,-1934.251311852,-1946.7217982091,-1957.983702232,-1799.332484289
gdb_113056,CCC1CC(OC)C1=O,3.50861,0.95388,0.80668,2.0385,80.42,-0.2232,-0.0243,0.1989,1493.4324,0.180236,-424.227338,-424.217234,-424.21629,-424.262971,36.011,-1987.6347575,-1999.9584067511,-2011.8133067791,-1847.1129020761
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_67885,OC12C=CCC3C1CC23,2.78514,1.99416,1.36093,1.4726,79.97,-0.2311,0.0144,0.2455,963.6208,0.161434,-385.853493,-385.846542,-385.845598,-385.884224,29.699,-1890.0621280721,-1902.587835221,-1913.256743239,-1760.0912089741
gdb_49925,O=CC1CC(C=C1)C#N,5.0893,0.87225,0.7967,1.9273,76.06,-0.2597,-0.0485,0.2112,1366.7311,0.124363,-400.780532,-400.772211,-400.771267,-400.814766,29.602,-1696.0168924931,-1705.0166265711,-1713.906546574,-1587.992473161
gdb_31488,Cc1c(cc(o1)CO)N,3.13869,1.07865,0.84973,2.251,77.72,-0.1887,0.0192,0.2079,1363.1434,0.147019,-439.110234,-439.10059,-439.099646,-439.145185,34.584,-1765.8893921341,-1775.8354097841,-1785.911321797,-1644.6879113111
gdb_41688,C1OCC23CN=CN2C13,4.07459,1.4941,1.27169,1.6933,72.12,-0.241,-0.0031,0.2379,982.8215,0.138965,-417.989124,-417.982452,-417.981507,-418.020025,26.556,-1677.963458563,-1688.885880217,-1698.368168716,-1560.853963929
gdb_42925,O=C1C2OC2C1N1CC1,2.97868,1.41352,1.07078,3.2691,70.09,-0.2397,-0.0336,0.2062,1106.8121,0.122959,-437.808689,-437.800947,-437.800003,-437.84175,28.614,-1577.0098106431,-1586.372244923,-1595.262164926,-1467.993299582
gdb_110865,COC1C2CC(C)C12C,1.93599,1.46543,1.32152,1.1739,86.18,-0.231,0.0787,0.3097,1199.7017,0.204358,-388.258534,-388.248625,-388.247681,-388.292758,37.312,-2143.543761113,-2157.767507616,-2170.808399654,-1989.022807408
gdb_6340,CCC(=O)CC(=O)C,2.87021,1.52929,1.1652,1.7155,69.43,-0.2474,-0.0379,0.2095,1082.1617,0.150657,-384.987045,-384.977594,-384.97665,-385.022005,32.775,-1741.0394082251,-1751.106535112,-1761.183074634,-1622.593319421
gdb_106001,OCC12C3C4N3C1C24O,2.74861,1.58209,1.20652,2.2252,67.62,-0.2161,0.0547,0.2708,1024.3914,0.123033,-437.741236,-437.733463,-437.732519,-437.77358,29.93,-1534.6824460661,-1544.025427567,-1552.91534757,-1425.216011052
gdb_80937,CC12CC(C1O)C2C#C,2.47567,1.33881,1.24117,0.8437,82.64,-0.2525,0.0448,0.2973,1132.5399,0.157639,-385.810275,-385.80139,-385.800445,-385.843247,34.66,-1862.94244411,-1874.2545488531,-1884.922829362,-1734.3777726811
gdb_6633,CC(=O)C#CCC#C,5.86247,0.8076,0.71614,3.4241,73.95,-0.2583,-0.0505,0.2077,1500.8748,0.103129,-345.355958,-345.346742,-345.345797,-345.392682,30.851,-1482.387728533,-1489.048736568,-1496.752664561,-1392.046512821
gdb_77559,CC12CC1C(C)(C)C2O,2.25703,1.42956,1.29943,1.2226,85.75,-0.2411,0.0708,0.3119,1177.589,0.203517,-388.274646,-388.264586,-388.263642,-388.308472,39.028,-2153.6541861211,-2167.7831787651,-2180.824070803,-1998.8834838341
gdb_61749,OC(CC=O)C(=O)C#C,2.46075,1.0383,0.76351,2.6882,70.89,-0.2537,-0.0845,0.1692,1396.7802,0.108006,-457.742828,-457.73315,-457.732206,-457.778763,33.26,-1547.9523788891,-1555.211403001,-1563.508326999,-1447.4768928271
gdb_17183,OCC12CN3C1CC23,4.00705,1.82114,1.56492,2.9541,68.42,-0.2261,0.0659,0.292,856.9468,0.142599,-363.751952,-363.744946,-363.744002,-363.783228,26.994,-1581.5881163071,-1592.300949955,-1601.784493472,-1467.4636819861
gdb_39815,C1CC11C2CN1CCO2,2.7282,1.65636,1.59791,0.4296,78.16,-0.2104,0.0873,0.2978,974.1494,0.173201,-403.088592,-403.081231,-403.080287,-403.119982,30.191,-1888.642075205,-1901.7984288991,-1913.060332922,-1752.0910967331
gdb_66140,OC1(CCC2OC12)C=O,3.06497,1.35204,1.24556,3.1187,67.79,-0.2589,-0.0462,0.2127,1048.4706,0.135298,-458.961168,-458.953274,-458.95233,-458.993543,30.405,-1684.6200740351,-1694.7756796911,-1704.2585956991,-1568.539694161
gdb_52270,N=C1OCC1COC=O,3.46513,1.00692,0.81817,5.3661,67.22,-0.2746,0.0094,0.284,1330.4584,0.123614,-475.033309,-475.024696,-475.023752,-475.068003,29.862,-1581.28502946,-1590.100275892,-1598.990195895,-1473.037216924
gdb_86976,CC1OC(CC=C1)C=O,2.94935,1.22193,0.94105,2.8466,77.67,-0.2519,-0.0268,0.2251,1258.0817,0.158132,-423.043569,-423.034761,-423.033817,-423.077461,32.627,-1872.6606759931,-1884.02047142,-1894.689379438,-1744.4172891721
gdb_15818,COCC(=O)C1CO1,4.2139,1.22815,1.10554,2.7928,61.69,-0.2415,-0.0319,0.2097,1096.4549,0.127793,-420.845954,-420.837382,-420.836438,-420.879878,29.378,-1516.1703030571,-1525.011277358,-1533.90182487,-1410.189053029
gdb_66321,C1CC1(COCC=O)O,4.91166,0.64219,0.62432,1.9105,73.7,-0.2553,-0.0332,0.2221,1787.5473,0.155322,-460.137619,-460.127562,-460.126618,-460.174222,35.212,-1795.00204468,-1805.577453857,-1816.246361875,-1668.203811086
gdb_110703,OCC1C2C=CC(O)C12,2.47456,1.40322,1.21398,1.7816,76.13,-0.2308,0.0086,0.2393,1112.0069,0.1596,-423.00238,-422.99375,-422.992806,-423.035699,32.922,-1846.8142077921,-1858.285699821,-1868.954607839,-1718.2112583141
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_37217,C1C2C1C1=CCOCC21,3.37176,1.52501,1.24358,1.6616,81.48,-0.226,0.0163,0.2423,1041.2354,0.161426,-385.84398,-385.836697,-385.835753,-385.875897,29.13,-1884.0926349551,-1896.4100091161,-1907.078917134,-1754.8659415311
gdb_7656,C1C(CN1C(=O)N)O,4.71782,1.28781,1.11391,3.4298,62.38,-0.236,0.0556,0.2917,1049.2632,0.13087,-417.073955,-417.06575,-417.064806,-417.106995,29.693,-1498.367872727,-1507.438515322,-1516.329062834,-1391.471714577
gdb_55084,CC(=O)C1CC2(O)CC12,3.84016,1.03858,1.01254,1.4089,75.67,-0.2318,-0.0102,0.2216,1252.5295,0.157111,-423.013651,-423.004473,-423.003529,-423.047936,34.152,-1853.8868617311,-1865.0144788281,-1875.683386846,-1725.890085947
gdb_82458,OC1C2CC3(O)C2C13O,2.42281,1.78542,1.39655,3.5102,67.17,-0.2287,0.0542,0.2829,966.2141,0.13502,-458.898587,-458.890544,-458.8896,-458.930449,32.224,-1645.3499333061,-1655.412040121,-1664.894956129,-1528.947641315
gdb_5776,C1OC1C1=CN=CO1,6.48308,1.46554,1.29687,1.952,60.77,-0.2448,-0.0138,0.231,894.6878,0.096989,-398.600314,-398.594014,-398.59307,-398.631367,22.715,-1350.4432936301,-1358.0443101471,-1365.155869644,-1262.664824674
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_49758,O=CC1C=CC2CCN12,3.22068,1.42591,1.15586,2.2018,76.6,-0.2242,-0.0273,0.1969,1076.6194,0.148361,-401.93273,-401.925077,-401.924133,-401.965275,29.119,-1791.1798873611,-1802.375902939,-1812.451814952,-1668.7246435561
gdb_109742,CCC1C(O)C1C(N)=O,2.61725,1.11362,1.03386,4.5176,77.0,-0.2337,0.0146,0.2483,1291.2633,0.170142,-440.313905,-440.304027,-440.303083,-440.348874,36.401,-1893.3521577591,-1904.9284437911,-1916.1903478141,-1758.7910103261
gdb_44561,N=C1OC2C3CC3CC12,3.09437,1.58767,1.41176,2.8591,74.98,-0.2592,0.026,0.2852,977.371,0.150708,-401.948416,-401.941536,-401.940591,-401.979753,27.987,-1801.022993535,-1812.70407357,-1822.779358074,-1677.809718858
gdb_79637,CC1C2OC2C2C1N2C,2.5362,1.67415,1.26023,2.6744,78.63,-0.2243,0.0714,0.2956,1079.4161,0.170968,-403.104161,-403.096017,-403.095073,-403.136426,32.067,-1898.411762826,-1911.0767769731,-1922.338680996,-1762.409854729
gdb_17045,CCC1C2OC1C2=O,5.22295,1.30544,1.23836,3.0167,65.6,-0.2579,-0.0119,0.2459,1012.7419,0.129202,-383.680886,-383.673431,-383.672487,-383.712825,27.605,-1549.264500208,-1558.807029571,-1567.697577083,-1442.2936684871
gdb_100797,OCC(O)C(O)C1CO1,3.66407,0.88868,0.78781,0.526,67.8,-0.2642,0.0582,0.3224,1451.1552,0.157534,-497.261879,-497.252249,-497.251304,-497.29675,35.389,-1736.3004602571,-1747.143188268,-1757.811468777,-1608.1593574031
gdb_93746,CC1CCC(C)=C1C#C,1.87887,1.72675,0.94688,0.8237,95.53,-0.215,-0.0096,0.2054,1288.8141,0.181172,-349.960333,-349.950618,-349.949674,-349.994527,36.672,-2093.438422481,-2106.0074277511,-2117.862327779,-1952.5256289501
gdb_130717,c1c(=O)[nH]ncc(=O)n1,3.18792,1.50115,1.11479,2.3847,65.93,-0.2731,-0.1032,0.1699,999.9364,0.078583,-468.814856,-468.807787,-468.806843,-468.846879,25.731,-1284.013935872,-1290.2432177151,-1296.761153698,-1200.471780175
gdb_95116,OC1CCN2CC12C#C,2.43855,1.58841,1.18929,2.4597,78.41,-0.2346,0.0371,0.2717,1084.8323,0.147289,-401.889423,-401.880975,-401.880031,-401.922172,32.84,-1764.004355098,-1774.701501021,-1784.777413034,-1641.677123129
gdb_33041,CCNC1=CNC(=N)O1,4.42869,0.87911,0.75666,4.185,78.39,-0.1742,0.0479,0.2221,1506.9738,0.147971,-435.283464,-435.274278,-435.273333,-435.318116,33.547,-1713.717666365,-1723.950455628,-1734.025740132,-1591.968370185
gdb_24653,c1ncnc(n1)N2CC2,4.70008,1.26791,1.03604,2.2995,75.34,-0.2533,-0.0412,0.212,1102.3153,0.115989,-413.013837,-413.006851,-413.005907,-413.045748,25.666,-1532.938598555,-1541.886249386,-1550.183173384,-1429.473659617
gdb_63815,CC1(C)CC2C3OC3C12,3.07125,1.51012,1.34036,1.6362,81.03,-0.2489,0.0715,0.3204,1057.1811,0.181959,-387.03408,-387.025954,-387.02501,-387.066009,33.216,-2003.0394759411,-2016.6049655031,-2028.459865531,-1860.4493508531
gdb_92853,OC1CN=C2OCC=C12,3.13588,1.56684,1.1107,3.413,73.88,-0.2334,-0.0314,0.2019,1053.7682,0.126256,-437.896554,-437.889195,-437.888251,-437.928674,27.938,-1632.145888928,-1641.748659155,-1650.6385791581,-1522.538891898
gdb_71433,CC12OC3C1C2C3C=O,4.57519,1.1984,1.13701,2.3085,73.02,-0.2379,-0.0255,0.2124,1101.669,0.134351,-421.768604,-421.760766,-421.759822,-421.801025,29.708,-1700.4602837221,-1710.651657391,-1720.134573399,-1584.6647929341
gdb_115492,OCC1CCC(CO)=C1,2.41559,1.06148,0.79551,3.2328,81.39,-0.2279,0.0217,0.2496,1469.2293,0.182348,-424.228928,-424.219127,-424.218183,-424.264264,35.636,-1988.6324968101,-2001.1462812881,-2013.001181316,-1847.9242712131
gdb_22603,CC12OC1C(=NO)C2O,3.12418,1.22884,1.05346,1.9396,70.05,-0.2458,-0.0113,0.2345,1157.1853,0.121665,-474.932857,-474.924106,-474.923162,-474.966177,32.57,-1518.2504953921,-1526.9791455821,-1535.869065585,-1409.1404854901
gdb_88904,CC1CC1CC#CC=O,5.99594,0.53976,0.51818,4.248,88.53,-0.2616,-0.0562,0.2054,2096.6063,0.156786,-385.85849,-385.848326,-385.847382,-385.896037,34.918,-1893.1977905451,-1903.7073112771,-1914.376219295,-1767.5039727911
gdb_18651,O=C1C=CCC2CN12,3.15394,2.57279,1.54875,4.39,67.09,-0.2429,-0.0416,0.2013,798.2606,0.120894,-362.67125,-362.664782,-362.663837,-362.702081,24.729,-1531.289504903,-1540.5628329051,-1548.859756903,-1430.2567908491
gdb_77183,OC1C(NC1=O)C1CN1,3.13765,1.14848,0.95845,2.2795,69.16,-0.2501,0.0071,0.2572,1225.7397,0.136075,-455.123814,-455.11512,-455.114176,-455.157822,31.487,-1625.80679301,-1635.459763957,-1644.942679965,-1510.390945167
gdb_86012,OC1CC(O)(C=O)C=C1,2.37919,1.61845,1.28396,3.3297,69.33,-0.2525,-0.0504,0.2021,1024.868,0.134747,-458.975268,-458.966818,-458.965874,-459.007987,32.344,-1693.4679509351,-1703.274661587,-1712.757577595,-1577.603434157
gdb_103559,CC1C(=O)NC1(C)CO,2.51051,1.22501,1.01283,2.2027,75.52,-0.2477,0.024,0.2717,1252.9311,0.169069,-440.312046,-440.302057,-440.301113,-440.346785,36.829,-1892.1856185281,-1903.692251061,-1914.954155084,-1757.4801440251
gdb_93860,CC1COC(C)C11CC1,2.17795,1.70426,1.10576,1.4853,85.06,-0.2364,0.08,0.3164,1193.4974,0.205925,-388.291034,-388.281782,-388.280838,-388.324836,35.965,-2163.9378036131,-2178.5738235291,-2191.614715567,-2009.15204111
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_33363,N#CC#CC1CCCO1,4.99528,0.71087,0.68475,5.569,83.51,-0.2741,-0.0468,0.2273,1615.4813,0.125569,-400.739624,-400.731305,-400.73036,-400.774046,29.559,-1670.346754321,-1679.3477434171,-1688.237035911,-1562.440306681
gdb_117021,CCNC(=O)C(=O)C#C,3.96411,0.86293,0.74702,1.0835,75.44,-0.2507,-0.0904,0.1603,1505.0641,0.121604,-437.894425,-437.884534,-437.88359,-437.930805,34.014,-1630.8099222671,-1638.823839706,-1647.7137597091,-1523.876113577
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_117936,CCCC(C)C(=O)NC,2.86703,0.74248,0.67711,3.3131,87.93,-0.2384,0.0398,0.2782,1836.4352,0.215463,-405.597141,-405.585339,-405.584395,-405.635799,40.943,-2207.0759098181,-2220.9997070191,-2234.633595062,-2048.3437432141
gdb_38001,C1C2N=C3OC4C(C12)C34,3.42712,1.92542,1.58034,3.5415,72.58,-0.2191,-0.0332,0.1859,853.1282,0.125398,-400.627906,-400.62176,-400.620816,-400.658056,26.141,-1600.242703859,-1610.607270012,-1619.497190015,-1489.655537771
gdb_24992,C1COc2c1[nH]c(=O)o2,4.7629,1.30482,1.04297,5.3454,63.57,-0.1972,0.0333,0.2305,1063.1613,0.103433,-473.856455,-473.849635,-473.84869,-473.887784,25.98,-1470.650172688,-1478.813437269,-1486.516737753,-1373.661754139
gdb_56288,CC(=O)CCOCC#N,6.76345,0.52365,0.49194,3.3816,74.65,-0.259,-0.0235,0.2355,2122.7703,0.143883,-439.105177,-439.094612,-439.093667,-439.143147,34.848,-1762.7160791211,-1772.084160982,-1782.159445486,-1643.4090479691
gdb_64284,CC1(C)CCC2COC12,2.49046,1.60735,1.30508,1.6611,84.02,-0.2413,0.0764,0.3177,1109.7151,0.206724,-388.299286,-388.290518,-388.289574,-388.332097,34.798,-2169.1160078811,-2184.0557421531,-2197.096634191,-2013.708383959
gdb_97093,CN=C1OCC1(C)C#C,2.45587,1.22666,1.10283,1.7642,81.31,-0.2519,0.0195,0.2713,1229.188,0.144849,-401.909014,-401.899194,-401.89825,-401.943941,34.959,-1776.297883917,-1786.134087492,-1796.209999505,-1655.33736655
gdb_68075,CC12CC(C)(C1)OCC2,2.54541,1.62692,1.21398,1.2737,85.39,-0.233,0.0799,0.3129,1138.5898,0.206235,-388.296828,-388.288188,-388.287244,-388.329088,35.429,-2167.5735907591,-2182.5936461831,-2195.634538221,-2011.8202093781
gdb_54155,CC(=O)C1(C)CC1C#C,2.14311,1.43573,1.09385,2.6314,83.35,-0.2403,-0.0156,0.2247,1194.6815,0.155661,-385.870318,-385.860425,-385.859481,-385.904882,36.799,-1900.619966997,-1911.299542668,-1921.968450686,-1773.054289896
gdb_32631,CCn1cnc(c1C)N,2.90741,1.26812,0.96426,3.2878,82.94,-0.1788,0.0393,0.2181,1274.2558,0.171887,-399.376453,-399.366753,-399.365809,-399.411051,35.25,-1908.402333615,-1920.090316249,-1931.352220272,-1773.504213849
gdb_106052,COC12C3CN(C13)C2C,2.58834,1.62315,1.28031,2.0356,78.23,-0.2149,0.0829,0.2979,1073.1375,0.170512,-403.056329,-403.047862,-403.046918,-403.089256,32.55,-1868.3967523381,-1880.8590810781,-1892.120985101,-1732.8102551991
gdb_58228,CC(C)C(C)C1(O)CC1,2.33181,1.20715,1.01267,1.2619,88.44,-0.2357,0.0659,0.3016,1361.973,0.225637,-389.48283,-389.471515,-389.470571,-389.51899,42.32,-2283.948899863,-2299.0674742001,-2313.294358248,-2117.27184181
gdb_7069,CC(CC#C)OC=O,2.12092,1.87,1.05022,4.1018,67.55,-0.2715,0.0114,0.2828,1095.6345,0.127137,-383.734522,-383.725502,-383.724558,-383.768657,31.527,-1582.9215729321,-1591.4820507101,-1600.372598222,-1477.3287509751
gdb_5238,COCc1ccco1,6.72033,1.12741,1.03013,1.1076,68.94,-0.2221,0.0117,0.2338,1147.7399,0.130582,-383.753154,-383.745448,-383.744504,-383.786134,27.201,-1594.6133206201,-1603.9983452241,-1612.888892736,-1488.295725768
gdb_117925,COCC(C)C(=O)C=O,3.21301,0.82562,0.73855,1.2914,73.75,-0.2511,-0.0965,0.1546,1575.3872,0.155039,-460.170591,-460.159929,-460.158984,-460.207377,35.992,-1815.6922714281,-1825.88803766,-1836.556318169,-1689.008871981
gdb_38698,C1C2CC3CC12C=CC3,2.59587,2.03573,1.53701,0.2806,86.31,-0.212,0.0243,0.2364,955.6038,0.186452,-349.945108,-349.938304,-349.93736,-349.975667,29.825,-2083.884597956,-2098.2802819251,-2110.135181953,-1940.69080921
gdb_58809,CC(O)C12CC(O)C1O2,3.57915,1.04544,0.98136,1.7471,71.06,-0.2508,0.0637,0.3144,1269.5426,0.157071,-460.120727,-460.111484,-460.11054,-460.154834,34.751,-1784.4021626521,-1795.488364155,-1806.157272173,-1656.037666594
gdb_41714,C1CC2C3CC=CC2C13,3.55983,1.55916,1.42637,0.2093,86.34,-0.2248,0.0236,0.2484,1006.5701,0.187407,-349.963645,-349.957065,-349.956121,-349.994085,28.702,-2095.516732289,-2110.0529782741,-2121.907878302,-1952.248269972
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_74155,NC1=CC(=N)OC11CC1,2.79756,1.55164,1.08571,5.9664,80.9,-0.2087,-0.0042,0.2045,1102.2856,0.136943,-418.019963,-418.01202,-418.011076,-418.052093,31.587,-1697.315208614,-1707.440066329,-1716.922982337,-1580.976922541
gdb_91417,CC1C2CC(CC1O)O2,2.42765,1.74119,1.34458,1.8085,76.98,-0.2328,0.0677,0.3004,1043.4851,0.184295,-424.218476,-424.210373,-424.209429,-424.250534,32.798,-1982.0737727421,-1995.6530675021,-2007.50796753,-1839.3085726431
gdb_65296,NC1(CC11CCO1)C#N,2.659,1.39336,1.14486,4.6287,74.22,-0.2427,0.0253,0.2679,1112.6225,0.135843,-417.976325,-417.96772,-417.966776,-418.009665,32.006,-1669.931970872,-1679.641417629,-1689.124333637,-1554.352970689
gdb_23284,CC1C2CC1C(C2)=NO,3.80596,1.08115,1.03064,1.2416,83.3,-0.2333,0.024,0.2573,1248.2894,0.171941,-403.102074,-403.093902,-403.092958,-403.134475,32.654,-1897.1021515431,-1909.7495954381,-1921.011499461,-1761.1855846701
gdb_106093,COC12C3CC1C(=O)C23,2.50715,1.67022,1.26561,2.5809,72.6,-0.235,0.0054,0.2404,1030.5241,0.135369,-421.777048,-421.769196,-421.768251,-421.809717,29.744,-1705.7589697181,-1715.9415582611,-1725.42384676,-1590.1191011621
gdb_47066,O=C1NCC2OCC2O1,3.17397,1.5514,1.27958,3.5978,64.24,-0.2602,0.0411,0.3013,980.2158,0.126964,-475.047082,-475.039969,-475.039025,-475.079014,27.032,-1589.927710917,-1599.684220849,-1608.574140852,-1479.946718523
gdb_96306,OC1CCCOC(=O)C1,2.16861,1.53399,0.9799,3.1067,71.63,-0.259,0.0116,0.2706,1197.2704,0.160534,-460.204044,-460.195664,-460.19472,-460.237086,32.15,-1836.6843300051,-1848.3120717751,-1858.9809797931,-1707.651536862
gdb_50527,C1CN(C12COC2)C=O,2.85446,1.26323,1.01767,3.3587,73.76,-0.2469,0.0159,0.2628,1187.0718,0.147597,-439.068686,-439.060191,-439.059247,-439.103146,30.182,-1739.8176482021,-1750.484673693,-1760.560585706,-1618.30806046
gdb_60851,CC1OC1(C)C(O)C=O,2.99807,1.09862,0.98974,2.9894,72.49,-0.258,-0.038,0.22,1279.1486,0.154991,-460.15677,-460.14668,-460.145736,-460.192083,36.169,-1807.0194695391,-1817.5741709191,-1828.2430789371,-1679.4117493351
gdb_79671,OC1C2C3OC3C12C#C,2.89627,1.50813,1.21972,2.6396,72.64,-0.2282,0.012,0.2402,1017.9819,0.11068,-420.503126,-420.495591,-420.494647,-420.534811,30.155,-1534.2130693341,-1542.817472742,-1551.11439674,-1431.326693694
gdb_131350,OC1=NNC(=O)NC1=N,3.24358,1.47332,1.01313,3.3159,64.9,-0.2401,-0.0504,0.1897,1057.5416,0.091926,-486.113597,-486.106241,-486.105297,-486.145571,27.9,-1322.5298107831,-1329.466922778,-1336.577854766,-1231.96331934
gdb_115103,CCC1OC=NCC1C,2.64131,1.29338,1.03288,2.2633,82.38,-0.2435,0.0277,0.2712,1266.4755,0.195029,-404.375729,-404.366406,-404.365462,-404.409718,34.99,-2068.480507024,-2082.182793548,-2094.630689581,-1920.189462671
gdb_46197,O=C1NCC11C2CC1C2,3.10654,1.61572,1.22375,3.4314,77.0,-0.2411,0.029,0.2702,1025.2412,0.149528,-401.91679,-401.909391,-401.908447,-401.948722,28.984,-1781.177393901,-1792.532796765,-1802.608708778,-1658.337487079
gdb_82443,CC12CC3C1C2(O)C3O,2.71661,1.70025,1.22964,1.4474,75.08,-0.2282,0.0635,0.2917,1045.2449,0.158372,-422.971651,-422.963273,-422.962328,-423.003849,33.47,-1827.5314837311,-1839.1611080281,-1849.8293885371,-1698.2250966641
gdb_44344,N=C1OC2C3CC(=C1)C23,3.90093,1.60143,1.30378,3.4267,78.13,-0.2414,-0.0492,0.1922,954.8218,0.125875,-400.670543,-400.664003,-400.663059,-400.701329,26.849,-1626.997805092,-1637.115132699,-1646.005052702,-1516.809734728
gdb_104805,CCC1(CN=CO1)OC,2.30914,1.52571,1.23182,0.8243,74.35,-0.2564,0.0203,0.2767,1128.8867,0.17025,-440.302926,-440.293648,-440.292704,-440.336994,34.056,-1886.4627364481,-1898.4155278801,-1909.6774319031,-1751.336203406
gdb_1792,CCC1(O)CC1C,3.85855,1.92675,1.62737,1.2685,67.67,-0.2483,0.0747,0.3231,870.9935,0.169702,-310.912077,-310.903541,-310.902597,-310.944365,31.661,-1734.17759731,-1745.7074476761,-1756.377610712,-1610.066984763
gdb_123196,CCCOCCCC#C,9.7765,0.41139,0.40067,1.3878,90.5,-0.2529,0.0574,0.3103,2724.2567,0.202405,-388.257385,-388.245884,-388.24494,-388.295608,39.817,-2142.822753272,-2156.047505447,-2169.088397485,-1990.811208058
gdb_98951,OCC(=O)OC(=N)C#N,4.19981,0.83968,0.76674,1.3751,62.7,-0.2913,-0.088,0.2033,1414.0578,0.086362,-489.903641,-489.894383,-489.893439,-489.939491,30.696,-1351.6556410181,-1357.399858404,-1364.510790392,-1263.881564625
gdb_7330,CCOC(=N)C(C)=O,4.00187,1.22937,0.95718,2.9482,67.1,-0.2609,-0.0594,0.2015,1204.7763,0.139661,-401.031253,-401.021984,-401.02104,-401.066,31.844,-1620.176154753,-1629.468308025,-1638.951851542,-1507.973780499
gdb_96773,CN=C1C(O)C2(C)CN12,2.95549,1.27433,1.07396,4.0394,79.91,-0.2344,0.0059,0.2403,1205.2146,0.157323,-419.160299,-419.150817,-419.149873,-419.194294,34.822,-1785.0346917241,-1795.970918576,-1806.639826594,-1656.495748164
gdb_50902,C#CCNC(=O)NC=O,4.67185,0.71268,0.69629,6.0384,71.33,-0.2555,-0.0134,0.2421,1595.1003,0.110536,-453.958438,-453.948767,-453.947823,-453.994889,33.01,-1522.37448454,-1529.637273706,-1537.934197704,-1421.862602956
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_79680,CC1N2C3CC3C12C=O,2.72263,1.5353,1.18951,3.7324,77.47,-0.228,-0.0412,0.1868,1077.605,0.146264,-401.859046,-401.850772,-401.849828,-401.891812,31.523,-1744.942514205,-1755.7488466941,-1765.824758707,-1622.6259498891
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_39490,C1CCC2NC2C=CC1,2.1335,1.81669,1.23185,1.4066,87.55,-0.2226,0.0201,0.2427,1112.4231,0.198081,-367.195771,-367.187832,-367.186888,-367.227727,32.531,-2092.231095165,-2106.8024816541,-2119.250377687,-1942.9203486871
gdb_126295,CCc1cc(=O)onc1,3.37165,1.13719,0.90828,5.8904,74.9,-0.2657,-0.0815,0.1842,1266.5471,0.123907,-437.900406,-437.89225,-437.891306,-437.933794,29.783,-1634.563053596,-1643.6656991501,-1652.555619153,-1525.751737978
gdb_104029,CCC1(C)CC2CN2C1,2.67222,1.27047,1.14027,1.5971,87.62,-0.2218,0.0799,0.3017,1244.5616,0.218489,-368.400626,-368.391454,-368.39051,-368.434116,36.384,-2220.436831446,-2236.0116048261,-2249.645492869,-2058.7177220021
gdb_80429,CC1C2CC(O)(C2)C1O,2.4577,1.71631,1.27009,2.2038,77.42,-0.2469,0.0607,0.3076,1065.6996,0.183274,-424.219375,-424.21085,-424.209906,-424.251682,34.609,-1982.6379033331,-1995.9523892951,-2007.807289323,-1840.0289529751
gdb_6776,CC[NH2+]CCC([O-])=O,4.72283,0.95412,0.83486,6.279,69.3,-0.2471,0.0296,0.2767,1378.2999,0.165585,-402.238384,-402.229439,-402.228495,-402.272697,31.751,-1749.8101015181,-1761.0826731941,-1771.752208721,-1623.9644265861
gdb_24424,c1nc2c(o1)CCCC2,3.35519,1.55003,1.1072,1.9439,76.93,-0.2241,0.0109,0.2351,1076.8019,0.151944,-402.00968,-402.002787,-402.001843,-402.040955,27.533,-1839.4667049111,-1851.1396273291,-1861.215539342,-1716.2145246761
gdb_112223,CCC1OC(=O)C1C#C,2.06769,1.43517,0.94372,3.8872,74.73,-0.2652,0.0021,0.2673,1254.6756,0.133881,-421.824201,-421.815119,-421.814175,-421.858489,32.861,-1735.3479015951,-1744.758654068,-1754.241570076,-1620.72397011
gdb_102318,CC(C)OC(CO)C=O,2.16064,1.10412,0.80285,3.7881,76.04,-0.2429,-0.0294,0.2135,1476.9969,0.178241,-461.362792,-461.351819,-461.350875,-461.400222,38.455,-1935.9575088231,-1947.7352252441,-1959.590125272,-1796.3072634001
gdb_50979,C(C=O)C(CC=O)C=O,2.96873,0.79927,0.6682,2.2095,71.04,-0.2623,-0.0525,0.2098,1598.9032,0.130581,-458.98083,-458.970469,-458.969525,-459.019124,33.634,-1696.9581559931,-1705.565696946,-1715.048612954,-1584.59200189
gdb_58604,CC(O)C1(CC#N)CO1,2.28159,1.2916,1.02543,2.7754,71.24,-0.2789,0.0206,0.2995,1210.7849,0.145732,-439.079349,-439.069957,-439.069013,-439.114063,34.421,-1746.5087766691,-1756.6129265871,-1766.6888386,-1625.1585762131
gdb_77086,CC1(O)CC(C=O)C1O,2.5347,1.34499,1.24037,1.7738,71.4,-0.2391,-0.041,0.1981,1106.3283,0.156838,-460.163389,-460.154017,-460.153073,-460.197108,35.34,-1811.1729516101,-1822.1782044521,-1832.8471124701,-1682.56498206
gdb_96256,CC1COC=NCCO1,2.43302,1.518,1.02072,1.5623,76.82,-0.2369,0.0211,0.258,1191.7739,0.171899,-440.276604,-440.267938,-440.266994,-440.31019,32.701,-1869.9454445501,-1882.28227149,-1893.544175513,-1734.51645217
gdb_67991,CC12CC(=O)C3OC1C23,3.0083,1.68052,1.29073,3.6846,71.25,-0.2361,-0.0239,0.2122,989.2916,0.136028,-421.80864,-421.801355,-421.800411,-421.840174,28.976,-1725.5832340461,-1736.121620192,-1745.6045362001,-1609.231142775
gdb_76901,CC1C(O)C2OCCC12,2.23259,1.7943,1.41247,2.0727,76.33,-0.2487,0.064,0.3127,1034.5641,0.1844,-424.222838,-424.214565,-424.213621,-424.255582,32.564,-1984.8109670001,-1998.28358523,-2010.138485258,-1842.476238075
gdb_18148,CC1C2CC(C=O)N12,3.1032,2.11077,1.61398,3.1919,68.03,-0.2337,-0.0267,0.207,844.9537,0.141471,-363.81775,-363.810179,-363.809235,-363.849478,28.265,-1622.8769534891,-1633.2352445521,-1642.718788069,-1509.036153236
gdb_90061,CC12C(O)CC11CC2C1,2.49142,1.72769,1.45794,1.5143,84.07,-0.2205,0.0648,0.2853,1020.9046,0.18233,-386.964634,-386.956507,-386.955563,-386.996444,33.599,-1959.461485927,-1973.02634798,-1984.881248008,-1816.796687268
gdb_121239,CCOC1CCC1CO,2.76046,0.89945,0.73366,1.371,83.07,-0.2427,0.0789,0.3216,1628.0479,0.204246,-425.405462,-425.394979,-425.394035,-425.441798,37.659,-2099.0665507021,-2112.9294795301,-2125.970371568,-1945.614872333
gdb_118941,COCC1(O)CNC1=O,2.47031,1.37844,1.11642,2.9753,69.02,-0.2375,0.0252,0.2627,1146.5817,0.146505,-476.223945,-476.214579,-476.213635,-476.258239,33.827,-1700.5682152701,-1710.688052913,-1720.763964926,-1578.6984373621
gdb_130984,c1nc(no1)NCC=O,4.56282,0.94215,0.81523,3.7033,63.84,-0.241,-0.0311,0.2099,1312.2548,0.100655,-470.003151,-469.995029,-469.994084,-470.037516,27.942,-1401.828123113,-1409.173743467,-1416.877043951,-1306.384631722
gdb_3946,c1(noc(=O)o1)O,7.76477,2.37424,1.81826,3.9731,37.46,-0.2814,0.0027,0.2842,594.9344,0.043532,-432.401755,-432.396621,-432.395677,-432.43074,18.291,-857.027319349,-860.915365113,-865.062572094,-803.308156386
gdb_58301,CC(O)C(C)CC1CC1,2.86235,0.84864,0.76848,1.4815,89.35,-0.259,0.0698,0.3288,1644.5733,0.226999,-389.483124,-389.472105,-389.471161,-389.519633,40.929,-2284.133387509,-2299.43770451,-2313.664588558,-2117.675330097
gdb_38506,C1C2CC3=C(COC3)C12,3.63594,1.42213,1.12848,1.9861,80.8,-0.2144,0.0242,0.2385,1096.3301,0.162058,-385.886308,-385.879116,-385.878171,-385.917932,28.615,-1910.653835907,-1923.0283133871,-1933.696593896,-1781.2432823461
gdb_15510,O=CC1CCNC1=O,3.05456,1.94683,1.30051,3.9067,61.92,-0.2484,-0.0269,0.2215,907.7267,0.119944,-399.856998,-399.849588,-399.848644,-399.889402,26.342,-1511.172193872,-1519.853780887,-1528.151332394,-1410.8705278031
gdb_48058,C#CC(C#C)C(=O)C=O,2.13849,1.37029,1.02147,0.5365,71.21,-0.2565,-0.1068,0.1497,1163.4197,0.083746,-419.357399,-419.347933,-419.346989,-419.392499,32.65,-1443.110685205,-1448.726263246,-1455.837195234,-1355.738214572
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_121565,CCCCC#CCOC,5.93585,0.39736,0.38549,0.9048,94.41,-0.2407,0.0427,0.2833,2922.4948,0.202728,-388.258005,-388.24626,-388.245316,-388.297998,39.655,-2143.2118088521,-2156.2834488311,-2169.324340869,-1992.3109545681
gdb_110119,CNC1C(NC)C1C#N,1.76868,1.43722,1.02865,4.0574,81.5,-0.2078,0.0237,0.2315,1282.9812,0.170003,-399.298303,-399.287911,-399.286967,-399.335069,36.546,-1859.362505265,-1870.616251671,-1881.878155694,-1725.824825011
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_57635,CC(N)(CC1CO1)C#N,3.3019,0.96912,0.92641,4.4991,75.86,-0.254,0.0322,0.2863,1331.5843,0.158107,-419.189917,-419.18017,-419.179226,-419.224743,35.6,-1803.620253286,-1814.390190253,-1825.059098271,-1675.602769705
gdb_5930,CC(C)(OC=N)C=O,4.05119,1.2008,1.16256,3.1811,67.05,-0.2647,-0.0391,0.2256,1089.755,0.138073,-401.007676,-400.998156,-400.997212,-401.043259,32.732,-1605.3813750601,-1614.516023573,-1623.99956709,-1493.70359833
gdb_40891,C1CC2(C1)C1OC=NC21,3.81942,1.32357,1.28898,1.6303,75.21,-0.2359,0.0171,0.253,1046.0465,0.149518,-401.929016,-401.921749,-401.920805,-401.961241,28.203,-1788.8493189351,-1800.287552987,-1810.363465,-1666.19327225
gdb_100220,CCC(O)(CC#N)C#C,2.62387,1.14379,0.96272,4.903,77.78,-0.2774,0.0155,0.2928,1284.5065,0.143728,-401.926241,-401.915879,-401.914935,-401.961435,37.38,-1787.1079814601,-1796.604075157,-1806.67998717,-1666.315008996
gdb_128352,CNc1nc(on1)C#N,7.08014,0.90507,0.80729,4.7917,69.8,-0.2511,-0.0788,0.1724,1327.1099,0.089859,-448.929248,-448.921151,-448.920207,-448.962368,28.03,-1343.525006905,-1349.99776224,-1357.108694228,-1253.933664448
gdb_61606,CC(CC1OC1C)C#N,3.48831,0.81053,0.72927,3.8288,80.22,-0.2759,0.0374,0.3133,1584.6935,0.169063,-403.153767,-403.143699,-403.142755,-403.189651,35.84,-1929.5399742801,-1940.9976611111,-1952.259565134,-1795.8090212541
gdb_58382,CC(O)C(CC#N)C=O,2.82212,1.00545,0.89601,3.0169,72.7,-0.2732,-0.0556,0.2176,1343.9186,0.145332,-439.110916,-439.101046,-439.100102,-439.146196,34.907,-1766.317353272,-1776.121553888,-1786.197465901,-1645.32232291
gdb_116640,COC=NC(C#C)C#C,2.65972,0.85321,0.67397,3.4853,82.47,-0.2569,0.0041,0.261,1638.3863,0.11943,-400.653088,-400.642815,-400.641871,-400.68963,35.385,-1616.044635497,-1623.819472007,-1632.70939201,-1509.468506937
gdb_67232,CC12C3CC1C(C=O)C23,2.94044,1.32763,1.11409,3.4206,80.59,-0.2384,-0.0157,0.2227,1147.4441,0.159109,-385.853985,-385.845952,-385.845008,-385.886632,30.978,-1890.3708625001,-1902.2176049111,-1912.886512929,-1761.6022506461
gdb_71081,CC12NC3C(=O)C1C23O,2.61042,1.58555,1.33424,3.5407,69.64,-0.2229,0.0034,0.2263,1002.9686,0.123218,-437.824387,-437.816404,-437.81546,-437.856589,30.736,-1586.860446925,-1596.071651536,-1604.961571539,-1477.304905633
gdb_35248,C#CC1NC1C1CCC1,2.9661,1.04613,0.86814,1.5707,86.1,-0.2427,0.0381,0.2808,1386.7162,0.170791,-365.938457,-365.929568,-365.928624,-365.972709,33.728,-1931.106864253,-1943.3050117041,-1954.566915727,-1796.607840211
gdb_4766,Cc1cc([nH]c1)CO,6.06009,1.18299,1.0403,0.7733,72.73,-0.1986,0.0358,0.2344,1136.9757,0.143052,-363.901216,-363.892974,-363.89203,-363.934265,30.037,-1675.252619683,-1685.189852207,-1694.673395724,-1562.240758819
gdb_105219,CC(C)C1(CO)CN1C,1.82464,1.40352,1.08743,2.8834,85.51,-0.232,0.0742,0.3061,1309.604,0.215575,-405.521033,-405.510349,-405.509405,-405.556226,40.162,-2159.3174548461,-2173.9428071091,-2187.576695152,-1998.410969557
gdb_9237,CC(CO)C#CC#N,6.13449,0.78194,0.71334,5.0312,75.85,-0.2842,-0.0383,0.2459,1488.3794,0.117406,-362.649921,-362.640888,-362.639944,-362.684048,30.946,-1517.9053654421,-1525.569132859,-1533.866684366,-1418.940921052
gdb_106714,COC12CC1(C)C1CC21,2.41157,1.56849,1.24615,0.9575,83.17,-0.2409,0.0949,0.3357,1129.6157,0.181596,-387.038361,-387.029405,-387.028461,-387.07178,34.348,-2005.7258419701,-2018.7704990621,-2030.62539909,-1864.0707052921
gdb_4133,CC1OC1C(C)=NO,4.1155,1.21189,1.14795,1.485,69.05,-0.2402,-0.0019,0.2383,1097.6393,0.139498,-400.943181,-400.934351,-400.933407,-400.976632,31.904,-1564.9101821051,-1574.477811828,-1583.961355345,-1451.894556187
gdb_80605,CC1C2OC(C1O)C2=O,2.90258,1.47694,1.25839,1.7872,67.82,-0.2551,-0.0253,0.2298,1030.5554,0.135676,-458.947309,-458.939406,-458.938461,-458.979672,30.438,-1675.9234268041,-1686.073384879,-1695.555673378,-1559.835516822
gdb_81113,CN1C2CC1(C=C2)C#C,2.66365,1.70576,1.28578,1.0731,83.32,-0.2112,0.0051,0.2163,1026.2067,0.146609,-364.713332,-364.705372,-364.704428,-364.745222,32.262,-1790.181520542,-1801.1855183661,-1811.261430379,-1667.571282014
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_7873,CC1=CC(=N)NC1=O,3.83321,1.83555,1.25071,0.466,69.3,-0.2633,-0.072,0.1913,916.511,0.108181,-378.790076,-378.782735,-378.78179,-378.821799,26.778,-1457.249717993,-1465.086050385,-1472.789978378,-1363.1541159341
gdb_1773,NC1CC1(O)C#N,4.95085,1.9336,1.76197,3.3204,56.15,-0.242,0.0117,0.2537,732.5348,0.10149,-340.618148,-340.610936,-340.609992,-340.648992,26.318,-1253.211401589,-1260.239502389,-1267.351689395,-1167.691337524
gdb_30992,C(c1c(oc(=O)o1)N)O,3.2772,1.23899,0.92242,4.6828,60.97,-0.2115,0.0214,0.2329,1175.5485,0.100994,-510.998714,-510.990526,-510.989582,-511.031774,29.824,-1423.2431227561,-1430.547327516,-1438.251255509,-1327.084898614
gdb_72937,CC12COC1C1OCC21,2.74356,1.72383,1.45096,3.2744,73.84,-0.2353,0.0443,0.2796,981.8486,0.159634,-422.955836,-422.948202,-422.947258,-422.988445,29.732,-1817.607428896,-1829.703919889,-1840.372827907,-1688.558948028
gdb_47345,N=C1CCCC(O1)C#N,2.48902,1.43483,1.23941,3.6358,73.44,-0.2739,0.004,0.278,1074.8141,0.137871,-418.037704,-418.029572,-418.028628,-418.071005,30.025,-1708.4478457831,-1718.454104297,-1727.937020305,-1592.844372749
gdb_45382,N=C1OC2CCC12C#C,2.24196,1.77126,1.25043,2.6732,76.66,-0.263,0.0136,0.2766,1032.7062,0.12384,-400.697299,-400.68943,-400.688486,-400.729709,30.227,-1643.787435896,-1653.070804042,-1661.960724045,-1534.618440148
gdb_91895,OC1CC2NC2C(=O)C1,2.34282,1.59494,1.07033,2.1892,72.17,-0.237,-0.0183,0.2187,1116.9821,0.149159,-439.087712,-439.079764,-439.07882,-439.120229,30.93,-1751.7566344361,-1762.7669073501,-1772.842819363,-1629.027796707
gdb_34731,C#CC1C2C3CC=C1C23,3.39477,1.51752,1.31747,1.0787,84.7,-0.2135,-0.0375,0.176,997.6731,0.135694,-347.415273,-347.408121,-347.407177,-347.446574,29.326,-1752.0936067691,-1762.7167066301,-1772.199622638,-1636.1073532451
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_84175,CC1C=C(C=O)C2OC12,3.60525,1.18858,0.98617,4.0958,76.75,-0.2539,-0.0658,0.1882,1197.8905,0.135382,-421.829368,-421.821337,-421.820392,-421.862109,30.026,-1738.5902405981,-1748.6605050301,-1758.1427935291,-1622.99555269
gdb_59046,CC(O)C1=CCOC1C,2.50738,1.26167,0.96228,2.0797,80.99,-0.2297,0.0111,0.2408,1300.3299,0.181203,-424.234687,-424.224941,-424.223996,-424.269588,36.049,-1992.2463211411,-2004.7946186141,-2016.648891133,-1851.2651291291
gdb_119722,COCC12OCC1C2C,3.03209,1.05055,0.91857,1.2678,79.94,-0.2293,0.0738,0.303,1388.1957,0.180864,-424.171154,-424.161531,-424.160587,-424.206104,34.877,-1952.3787918441,-1965.004272924,-1976.859172952,-1811.428347773
gdb_107600,OCC12CC1CNC2=O,2.69881,1.58933,1.15245,4.8675,71.98,-0.2514,0.0204,0.2718,1072.0005,0.149853,-439.118543,-439.110551,-439.109607,-439.150987,30.844,-1771.1033644151,-1782.086026933,-1792.161938946,-1648.3287185291
gdb_99593,OCC(C#N)C(O)C=O,2.39849,1.13056,0.81956,3.0014,66.19,-0.2898,-0.0568,0.2331,1334.9628,0.121421,-475.030022,-475.020194,-475.01925,-475.06546,33.821,-1579.222407377,-1587.2752303741,-1596.1651503771,-1471.441461537
gdb_117961,COC(=N)C(O)CCO,3.51185,0.85479,0.72614,4.2606,73.36,-0.2543,0.0396,0.294,1570.7545,0.169555,-477.422719,-477.412386,-477.411442,-477.458611,36.898,-1824.958069322,-1836.24821125,-1847.510115273,-1690.7200890241
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_45985,C1CC(=O)NC=CC1=O,3.32218,1.27763,0.95917,2.6005,75.71,-0.2439,-0.06,0.1839,1157.1747,0.126533,-437.955251,-437.94759,-437.946646,-437.987803,28.916,-1668.978784701,-1678.39204721,-1687.281967213,-1559.6428715591
gdb_128262,CNc1nc(=O)[nH]nn1,4.01956,1.21306,0.93735,3.8742,70.69,-0.2491,-0.0781,0.1711,1174.7158,0.102603,-466.200002,-466.192004,-466.191059,-466.233549,28.051,-1364.478787433,-1371.901591394,-1379.604891878,-1268.161803514
gdb_1590,CC(=O)C(O)C#C,3.61348,2.32895,1.60109,2.9118,55.81,-0.2622,-0.0365,0.2257,762.1666,0.098122,-344.43314,-344.425204,-344.42426,-344.465792,27.568,-1297.992326356,-1304.566738149,-1311.678925155,-1213.966988729
gdb_108669,CC1=C(CCOC1)CO,2.22709,1.35149,0.91857,1.5329,82.3,-0.2364,0.0149,0.2513,1313.9594,0.182602,-424.231114,-424.22162,-424.220676,-424.265735,35.073,-1990.0042314841,-2002.710661225,-2014.5655612531,-1848.847336952
gdb_47155,C#CCC1=CCOC1=O,3.44548,1.11959,0.85388,4.1026,72.85,-0.2706,-0.0412,0.2294,1270.0353,0.111761,-420.643661,-420.635509,-420.634565,-420.677131,29.752,-1622.4000466491,-1630.617277004,-1638.914201002,-1520.633774574
gdb_42764,O=C1C2CC1(OC2)C#C,2.71117,1.61707,1.30066,2.6135,72.96,-0.2298,-0.0287,0.2011,991.0362,0.111591,-420.57205,-420.564533,-420.563588,-420.603946,29.121,-1577.46349965,-1586.07919822,-1594.375494709,-1474.709528409
gdb_79451,CC1C2CC3C2C(O)C13,3.08201,1.50326,1.26024,1.5826,81.27,-0.2432,0.0745,0.3178,1075.9278,0.18462,-387.05233,-387.044668,-387.043724,-387.083909,31.746,-2014.491515191,-2028.3481689291,-2040.203068957,-1871.6817619531
gdb_109878,COC1C(O)C2CC12C,2.32483,1.49682,1.09559,1.5167,78.94,-0.2411,0.0735,0.3146,1197.227,0.181073,-424.190483,-424.180881,-424.179937,-424.224673,35.918,-1964.507913305,-1977.1465720741,-1989.001472102,-1823.080562394
gdb_98320,CC(CC#N)C(=O)CO,4.23581,0.7457,0.70859,1.6268,73.25,-0.281,-0.0452,0.2358,1579.8442,0.145007,-439.119143,-439.108986,-439.108042,-439.155391,35.207,-1771.4798698151,-1781.1039753481,-1791.1798873611,-1651.092268165
gdb_62211,CC(CCCC#C)C=O,4.49726,0.55353,0.5157,2.2464,86.59,-0.2479,-0.0219,0.2259,2092.6073,0.178579,-387.073571,-387.062517,-387.061573,-387.111427,38.425,-2027.8204338601,-2039.5485770701,-2051.403477098,-1888.9495546151
gdb_103494,CCC1(O)C2COCC12,2.52928,1.3975,1.1859,1.2506,77.81,-0.2436,0.0695,0.3131,1156.9953,0.182562,-424.215889,-424.206945,-424.206,-424.249188,34.468,-1980.4504069591,-1993.5019666501,-2005.356239169,-1838.463945529
gdb_5924,CC(C)(C#C)OC=O,3.44053,1.31674,1.20449,4.2807,68.14,-0.2722,0.0044,0.2766,1053.918,0.12615,-383.727088,-383.717959,-383.717015,-383.760489,32.763,-1578.256671026,-1586.748750323,-1595.639297835,-1472.203257463
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_46940,O=C1CCC2CN3C2C13,2.75606,1.81778,1.3572,3.7111,75.14,-0.2409,-0.0257,0.2152,967.2813,0.150512,-401.931042,-401.92419,-401.923246,-401.962277,27.868,-1790.1206521691,-1801.8193024561,-1811.895214469,-1666.8433715741
gdb_23640,FC1=NC(=N)OC=C1,3.98339,1.98153,1.32327,5.0086,57.01,-0.2466,-0.067,0.1795,812.1297,0.072653,-438.714111,-438.70806,-438.707116,-438.744677,22.446,-1176.687934057,-1182.667467318,-1188.593034805,-1101.753946822
gdb_33338,C#CC#CC1CC2CN12,5.25502,0.77702,0.73865,1.711,92.25,-0.2359,-0.025,0.2109,1518.4796,0.123576,-363.506254,-363.498062,-363.497118,-363.539455,30.958,-1660.5808317541,-1669.6621420021,-1678.552062005,-1552.164219297
gdb_70526,CC12COC=NCC1O2,2.59043,1.70249,1.2414,1.3725,71.2,-0.2455,0.0132,0.2586,1032.4918,0.148458,-439.069855,-439.061902,-439.060957,-439.102112,30.565,-1740.5512062231,-1751.558341592,-1761.633626096,-1617.659216154
gdb_115193,COC1CNC(=O)C=C1,4.57408,0.97324,0.83314,3.9417,75.95,-0.2428,-0.0365,0.2063,1357.1249,0.14856,-439.115916,-439.107309,-439.106365,-439.149519,31.661,-1769.4548982721,-1780.0516427551,-1790.127554768,-1647.407535317
gdb_100989,CC(CO)C1(C)COC1,2.65303,1.01928,0.9559,2.5432,80.92,-0.2433,0.0683,0.3116,1380.193,0.203938,-425.401334,-425.390856,-425.389912,-425.43689,38.382,-2096.4761935501,-2110.342259923,-2123.383151961,-1942.535058161
gdb_29670,Cn1c(coc1=O)C=O,3.22809,1.41744,0.99107,2.5685,67.74,-0.2368,-0.071,0.1658,1094.5678,0.100734,-473.8886,-473.880531,-473.879587,-473.921739,28.372,-1490.821449493,-1498.200955333,-1505.904883326,-1394.968822234
gdb_62990,CC1(C)C2CC2C1C=O,2.06764,1.65431,1.27037,2.6794,82.19,-0.2399,-0.0197,0.2202,1117.4331,0.180283,-387.075587,-387.066245,-387.065301,-387.110671,35.288,-2029.085492004,-2041.8879306221,-2053.74283065,-1888.4751578111
gdb_22765,CC1OC(C#C)C1=NO,1.82713,1.62945,1.04463,1.3606,74.77,-0.2557,-0.0102,0.2454,1178.5418,0.120798,-437.781682,-437.772419,-437.771475,-437.816036,33.558,-1560.0626750801,-1568.4706681711,-1577.360588174,-1451.857533156
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_40818,C1OC1C1OCCC=C1,3.99983,1.07882,0.90228,1.604,78.17,-0.2477,0.0165,0.2643,1297.3932,0.16003,-423.004156,-422.99609,-422.995146,-423.037367,30.558,-1847.9286637761,-1859.754070881,-1870.422978899,-1719.2579433261
gdb_86487,CN1CC(C1)(C=O)C#C,2.18098,1.41155,0.99773,1.4997,80.37,-0.223,-0.0368,0.1862,1229.0013,0.144531,-401.891292,-401.881783,-401.880839,-401.926183,34.22,-1765.1771694191,-1775.208528293,-1785.284440306,-1644.194061728
gdb_34586,C#CC1=CCC2(CO2)C1,4.52245,1.00349,0.88346,1.7266,84.48,-0.2314,-0.0203,0.2112,1297.749,0.134858,-384.654312,-384.646181,-384.645237,-384.687266,31.288,-1765.4168778571,-1775.4250188981,-1784.907934906,-1650.2118730381
gdb_105042,CC1(CC1)C1(CO)CO1,2.66035,1.26741,1.12462,1.8732,77.47,-0.2592,0.0825,0.3417,1202.6815,0.181172,-424.19297,-424.183591,-424.182647,-424.226836,36.029,-1966.0685281881,-1978.8471214641,-1990.702021492,-1824.4378643611
gdb_126443,CCc1c(n[nH]n1)CC,1.82148,1.63091,0.97562,0.5289,80.96,-0.2466,0.0029,0.2495,1281.1602,0.172257,-399.354648,-399.345228,-399.344284,-399.390421,33.704,-1894.71949987,-1906.583185024,-1917.845089047,-1760.5587031791
gdb_57087,OC(C#C)C1COC=N1,3.3107,1.17039,0.91156,1.2361,71.01,-0.2489,0.0141,0.2629,1222.2277,0.123575,-437.851488,-437.842792,-437.841848,-437.885593,31.313,-1603.8665683341,-1612.6303590281,-1621.520279031,-1495.5051766691
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_89998,CC1CC2(COC2)C=C1,3.98763,1.03921,0.96841,2.053,84.37,-0.2415,0.0152,0.2567,1308.8304,0.183274,-387.083364,-387.074801,-387.073857,-387.11731,32.558,-2033.9656294971,-2047.2568976261,-2059.111797654,-1892.641190062
gdb_54616,CC(=O)C1=CC(=N)OC1,4.03215,1.04469,0.83839,3.9986,77.7,-0.2577,-0.084,0.1737,1312.3237,0.123709,-437.929179,-437.920766,-437.919822,-437.962926,30.279,-1652.618370053,-1661.5597457941,-1670.449665797,-1544.032330166
gdb_66405,NC12C(OC1=O)C2C#N,2.35852,1.57192,1.29579,5.6476,63.12,-0.2721,-0.0314,0.2407,991.6518,0.089094,-452.737406,-452.729666,-452.728722,-452.769821,28.399,-1384.0175351661,-1390.714938723,-1397.825870711,-1294.34398903
gdb_84893,CC1C=CCCC1C#N,1.98176,1.7419,1.24037,3.8377,83.65,-0.2513,0.0124,0.2637,1116.1152,0.172662,-366.053706,-366.045139,-366.044195,-366.086713,32.896,-2003.426648994,-2015.8268543431,-2027.088758366,-1868.146376247
gdb_2380,CC1NC1C(N)=O,4.64985,1.98639,1.74053,4.6502,58.57,-0.2408,0.0232,0.264,768.579,0.124823,-341.843824,-341.835988,-341.835044,-341.876168,27.554,-1394.482502759,-1402.896143431,-1411.194322447,-1296.532740422
gdb_12326,CC1C=CCCC1=O,2.73004,2.16373,1.41474,2.6597,73.35,-0.2344,-0.0118,0.2226,924.7665,0.154584,-347.844524,-347.836792,-347.835848,-347.876768,29.107,-1788.282050799,-1799.4284931661,-1809.505032688,-1668.3876712231
gdb_32899,Cc1ccc([nH]1)CCO,4.27385,0.7794,0.69684,2.2038,84.45,-0.1883,0.0459,0.2342,1645.7066,0.170998,-403.190122,-403.180343,-403.179398,-403.225728,35.201,-1952.3530639751,-1963.9921009071,-1975.253377421,-1818.4476634471
gdb_86861,OC1CC(OC1=O)C#N,3.03126,1.25766,1.04186,2.93,61.8,-0.2926,-0.0221,0.2705,1109.9578,0.101065,-473.867456,-473.859547,-473.858602,-473.900444,28.607,-1477.5533991971,-1485.033306477,-1492.736606961,-1381.606018079
gdb_132512,Cc1ccc(c(c1)F)O,3.10171,1.30182,0.9222,0.9863,76.08,-0.2164,-0.0024,0.214,1205.558,0.123897,-445.927061,-445.918897,-445.917953,-445.960969,30.679,-1703.3336474331,-1712.4319004241,-1721.3218204271,-1595.243967165
gdb_21524,C(c1c([nH]nn1)N)O,3.53946,1.9046,1.2978,4.445,60.07,-0.2153,0.0129,0.2282,884.2355,0.109337,-412.029119,-412.021764,-412.02082,-412.060712,27.213,-1309.700389278,-1317.526681526,-1325.231237028,-1214.906997211
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_96200,CC1OCCN=C(C)O1,2.18091,1.66544,0.99995,1.2172,77.9,-0.2373,0.0172,0.2545,1218.2807,0.170514,-440.306703,-440.297663,-440.296718,-440.340402,33.813,-1888.8328379411,-1900.9349765151,-1912.196253029,-1753.474754078
gdb_64893,CC1(CC1(O)C#C)C#N,2.00908,1.71737,1.10164,3.2201,76.76,-0.2575,0.0077,0.2652,1110.6479,0.12105,-400.713083,-400.703666,-400.702722,-400.746793,34.941,-1653.692037952,-1662.004022166,-1670.893942169,-1545.3388039041
gdb_1882,OC1COC(=N)C1,4.88189,2.32789,1.93628,4.1525,54.78,-0.255,0.0311,0.286,681.0938,0.114594,-361.72914,-361.722725,-361.721781,-361.759506,23.756,-1334.788199098,-1343.2049773151,-1350.910160326,-1242.334788092
gdb_67621,CC12C3CN4C1C4(C)C23,2.85341,1.70246,1.4187,1.579,82.05,-0.2152,0.086,0.3012,1021.4787,0.171557,-365.970914,-365.963135,-365.962191,-366.002584,31.506,-1951.473923866,-1964.3686063071,-1975.63051033,-1815.3546715861
gdb_45947,O=C1CNC(=O)C11CO1,2.31679,1.99364,1.16139,3.4789,63.33,-0.2504,-0.0613,0.1891,988.026,0.100833,-473.84977,-473.842137,-473.841192,-473.882271,27.905,-1466.455275023,-1474.108374787,-1481.811675271,-1370.202297022
gdb_80821,OC1C2OC1(C#N)C2O,2.03864,1.69609,1.23459,3.7823,63.97,-0.2634,-0.0117,0.2517,1023.9795,0.099195,-473.744615,-473.736507,-473.735563,-473.777182,30.15,-1400.4695661281,-1407.8245991171,-1415.52852711,-1304.258003721
gdb_46173,O=C1CCC1(C#C)C#N,1.85786,1.65549,1.30176,4.4431,73.68,-0.2648,-0.0564,0.2084,1051.6464,0.098381,-399.525201,-399.516536,-399.515592,-399.559133,31.035,-1536.137011928,-1543.143777422,-1550.847705415,-1441.2940466501
gdb_34882,N#CC1C2CC2C11CN1,2.23563,1.76987,1.2144,2.829,76.44,-0.2583,0.0184,0.2767,1044.0934,0.137143,-380.823695,-380.816045,-380.8151,-380.855935,29.605,-1710.831124965,-1721.140470326,-1730.622758825,-1594.817888554
gdb_51957,O=CCOC(=O)C1CN1,4.81121,0.80472,0.76704,2.3619,67.58,-0.2653,-0.0357,0.2297,1464.9324,0.122687,-475.028728,-475.019785,-475.018841,-475.063993,30.688,-1578.4104107311,-1587.018579193,-1595.908499196,-1470.520905834
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_75277,CC1=CCC2C1NC2=O,3.01687,1.42989,1.1358,3.7697,77.62,-0.2424,0.0103,0.2527,1106.594,0.148964,-401.991661,-401.983717,-401.982773,-402.024167,30.481,-1828.1596202401,-1839.1730306991,-1849.248942712,-1705.6799035841
gdb_117073,COCC(=O)C(=O)CO,4.68924,0.72704,0.63693,0.3262,67.56,-0.2431,-0.0858,0.1573,1705.9258,0.130868,-496.093464,-496.082865,-496.081921,-496.13054,35.073,-1630.9611519361,-1639.418718238,-1648.901634246,-1517.574668199
gdb_57719,CC(O)(CCC=O)C#N,3.25757,0.7633,0.71867,1.7327,74.04,-0.263,-0.0335,0.2295,1579.7262,0.143833,-439.106527,-439.096203,-439.095258,-439.142653,36.126,-1763.5632162711,-1773.0825278011,-1783.157812305,-1643.0990585231
gdb_81843,CC1C2NC2(C)C1C=O,2.06728,1.58812,1.06954,4.0536,79.95,-0.223,-0.0192,0.2038,1194.0075,0.169449,-403.120411,-403.111129,-403.110185,-403.154623,34.539,-1908.608784076,-1920.5596929811,-1931.821597004,-1773.8286360021
gdb_16839,CC1OC(C)C2CC12,3.30194,1.91417,1.46855,1.325,74.61,-0.2467,0.0906,0.3374,943.8685,0.177693,-349.012278,-349.004486,-349.003542,-349.043892,30.607,-1893.206575671,-1906.092472986,-1917.355004518,-1759.545903653
gdb_120762,CCOC1CC1C1CO1,3.24889,0.82342,0.72098,2.3854,80.85,-0.2502,0.0844,0.3347,1639.8601,0.180519,-424.178335,-424.168599,-424.167655,-424.214162,35.021,-1956.8849339731,-1969.439506536,-1981.294406564,-1816.4848152951
gdb_131647,OCC1=CC(=N)C=NO1,3.60584,1.1507,0.91167,1.2123,74.5,-0.2443,-0.0607,0.1836,1222.7031,0.11301,-453.912055,-453.904109,-453.903165,-453.945099,29.223,-1493.2687345931,-1501.6139767841,-1509.9109007821,-1390.6189298461
gdb_46331,O=C1NCC11COCO1,3.18514,1.34702,1.2187,3.0311,65.35,-0.2426,0.0179,0.2605,1046.5719,0.12532,-475.033013,-475.025185,-475.024241,-475.066105,28.351,-1581.099286796,-1590.4071277931,-1599.297047796,-1471.846204842
gdb_33734,N#CC12CC(C1)C1CC21,3.17625,1.51497,1.28091,4.364,79.72,-0.2742,0.0266,0.3008,1017.2308,0.15085,-364.791214,-364.784415,-364.783471,-364.822202,28.38,-1839.05317648,-1850.7857122531,-1860.861624266,-1715.876924834
gdb_55050,CC(=O)C1OC1CC#N,3.46335,0.87056,0.85122,2.4375,70.03,-0.2657,-0.0451,0.2206,1383.6001,0.121316,-437.891978,-437.882593,-437.881649,-437.927668,32.256,-1629.2744077441,-1637.605844737,-1646.49576474,-1521.907617844
gdb_119958,COCC1C(C)C1C=O,1.91648,1.1818,0.86601,4.0696,81.59,-0.2393,-0.0114,0.228,1439.7826,0.180062,-424.210622,-424.200285,-424.199341,-424.246765,36.41,-1977.1453170561,-1989.3227567101,-2001.177656738,-1836.9434912221
gdb_102612,CCC(CC)CC(=O)N,1.87619,1.01227,0.77045,3.3034,86.24,-0.243,0.0355,0.2786,1628.1435,0.215086,-405.600369,-405.588513,-405.587569,-405.639279,41.522,-2209.1015088701,-2222.9914205851,-2236.625308628,-2050.5274745341
gdb_46022,C#CC1=CNC(=O)NC1,5.2567,1.00898,0.85291,2.1831,80.41,-0.2085,-0.0215,0.187,1265.4304,0.113899,-416.834796,-416.826492,-416.825548,-416.868244,30.646,-1581.463869525,-1589.585091003,-1597.882015001,-1479.3236020861
gdb_82126,OC1C2NC2C1CC#C,3.40163,1.1598,1.00177,3.2808,76.86,-0.24,0.0625,0.3026,1204.9097,0.147135,-401.862859,-401.854333,-401.853389,-401.896365,32.731,-1747.335206022,-1757.983406243,-1768.059318256,-1625.482998366
gdb_105234,CCC1(OC1C)C(C)O,1.91677,1.45524,0.99522,1.9608,81.47,-0.2549,0.0759,0.3308,1322.6305,0.203112,-425.421713,-425.411049,-425.410105,-425.457094,39.827,-2109.2641994611,-2123.01354916,-2136.054441198,-1955.213249997
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_123364,C#CCN=c1[nH]nn[nH]1,3.73625,1.20234,0.95679,1.1846,70.2,-0.2215,-0.0201,0.2014,1154.5457,0.1007,-428.972089,-428.963865,-428.962921,-429.005341,29.686,-1358.137181479,-1365.418795915,-1373.122723908,-1261.891106077
gdb_35637,N#CC1OC=NC2CC12,3.34047,1.46415,1.14102,2.7229,69.65,-0.2596,-0.0068,0.2528,1025.511,0.114413,-416.807616,-416.80035,-416.799406,-416.839851,27.253,-1564.408174905,-1573.180750725,-1581.477674723,-1461.506739049
gdb_13817,CCC1NC1C(C)O,4.23829,1.16782,1.05991,2.7236,75.46,-0.2477,0.0673,0.315,1221.5718,0.188187,-366.246244,-366.237004,-366.23606,-366.280194,34.343,-1891.075555107,-1903.9407446251,-1915.796272162,-1751.887156308
gdb_61703,CC(NC=O)(C=O)C#C,2.32431,1.39528,1.11657,5.0607,73.31,-0.251,-0.0306,0.2203,1126.7885,0.120137,-437.879283,-437.869456,-437.868512,-437.913892,34.904,-1621.308180989,-1629.362259004,-1638.252179007,-1513.26305386
gdb_4564,Cc1ccc(cc1)N,5.48827,1.45146,1.15745,1.4472,80.62,-0.1929,0.0092,0.2021,1030.645,0.144054,-326.802408,-326.79471,-326.793766,-326.835041,29.24,-1749.9255631741,-1760.2047881031,-1769.68833162,-1636.9086822381
gdb_126022,CC1COC2=C1C=NN2,3.09345,1.57571,1.09969,2.5248,73.63,-0.2027,0.0392,0.2419,1076.8404,0.139112,-418.018434,-418.010889,-418.009945,-418.05081,28.672,-1696.3557473531,-1706.7303536501,-1716.213269658,-1580.171828494
gdb_61358,CC(CC(=O)C#C)C=O,2.89655,0.89597,0.75192,1.4565,76.71,-0.2581,-0.0625,0.1956,1491.9262,0.131129,-421.819231,-421.809124,-421.80818,-421.855594,34.933,-1732.2291818651,-1740.996737613,-1750.479653621,-1618.907331555
gdb_16425,OC1COC2CC1C2,3.23142,2.19458,1.81876,1.5111,66.28,-0.2374,0.071,0.3083,800.6323,0.156097,-384.919359,-384.912585,-384.911641,-384.949956,27.377,-1698.565834051,-1710.312802531,-1720.389342053,-1577.38192348
gdb_9926,CC1C(C)C1(C)C#N,2.86055,1.50174,1.38985,4.508,76.85,-0.2716,0.0402,0.3118,1031.8054,0.164141,-327.943066,-327.933745,-327.932801,-327.976543,33.68,-1837.847104182,-1848.8849874921,-1859.554523019,-1711.9888790701
gdb_36624,N#CCOC12CC1OC2,4.01394,1.05459,0.93396,2.5964,68.72,-0.2477,0.0021,0.2497,1222.4629,0.123073,-437.824917,-437.816685,-437.815741,-437.85894,29.826,-1587.1930266951,-1596.247981565,-1605.137901568,-1478.780179292
gdb_49737,O=CC1C2OCCOC12,2.88882,1.28022,1.21622,4.0881,70.14,-0.2415,-0.0192,0.2223,1089.8223,0.13614,-458.935753,-458.927942,-458.926998,-458.968576,29.125,-1668.6719328001,-1678.879621703,-1688.362537711,-1552.872676958
gdb_103007,COC1(C#N)C(C)C1C,2.02622,1.37428,1.175,3.7957,81.01,-0.2609,0.0204,0.2812,1211.6835,0.168408,-403.143864,-403.133479,-403.132535,-403.178909,37.002,-1923.325752653,-1934.584519131,-1945.846423154,-1789.068319576
gdb_5250,CCCc1c[nH]cn1,6.56941,1.04771,0.9607,3.3263,74.31,-0.2158,0.0366,0.2524,1241.6544,0.15572,-344.034388,-344.026416,-344.025471,-344.067392,29.157,-1746.548309736,-1757.543522434,-1767.619434447,-1626.770646834
gdb_50075,O=CC1CC1C1COC1,3.24614,0.9334,0.78187,2.8807,77.23,-0.2511,-0.0239,0.2272,1442.2327,0.158525,-422.995909,-422.987054,-422.98611,-423.031045,31.587,-1842.7535970531,-1854.0838995571,-1864.752807575,-1715.290831428
gdb_52902,CC#CC1(CC1)OC=N,2.03694,1.11578,0.78543,3.8012,84.54,-0.2413,0.0221,0.2635,1493.1456,0.14476,-401.904949,-401.894855,-401.893911,-401.942188,34.84,-1773.7470598321,-1783.4113259411,-1793.487237954,-1654.2373432731
gdb_97793,OCC#CC1CC1C=O,3.02934,0.71246,0.62372,3.5351,80.6,-0.2458,-0.0248,0.221,1759.9517,0.133663,-421.785825,-421.776107,-421.775163,-421.822415,33.618,-1711.2666162111,-1720.2782729601,-1729.761188968,-1598.0872104441
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_4798,Cc1coc(n1)OC,6.85343,1.34147,1.13788,2.5329,64.13,-0.2145,0.0302,0.2447,1033.6868,0.118626,-399.830731,-399.822925,-399.821981,-399.863136,27.449,-1494.689414969,-1503.12250842,-1511.420059927,-1394.388376409
gdb_105780,CCC1(CCCO1)C=O,2.17299,1.46733,1.11849,2.2997,78.31,-0.2376,-0.0262,0.2113,1203.2363,0.181342,-424.250549,-424.240976,-424.240031,-424.28577,34.782,-2002.199868899,-2014.8567254291,-2026.710997948,-1861.4194797671
gdb_27661,c1c(c([nH]c1N)N)C#N,3.17459,1.22133,0.88679,5.8528,77.42,-0.1912,0.0122,0.2034,1229.5526,0.114884,-413.039929,-413.031227,-413.030283,-413.07316,32.042,-1549.311563383,-1557.18240877,-1565.479332768,-1446.674936325
gdb_131877,C(COc1n[nH]nn1)O,5.75766,0.82235,0.75303,1.7637,63.47,-0.2641,-0.0317,0.2323,1437.3129,0.113871,-487.230819,-487.222701,-487.221757,-487.264922,28.41,-1395.745050867,-1403.981106492,-1412.27803049,-1293.1435643131
gdb_82684,NC1C2CN3C2C13C#N,2.7971,1.62739,1.24505,4.2165,73.94,-0.2549,0.0097,0.2647,1004.0352,0.126196,-396.86554,-396.858106,-396.857162,-396.897326,28.906,-1588.485067726,-1598.0407747781,-1606.930694781,-1478.564316196
gdb_27141,OC1=C(OC=N)OC=N1,3.40743,1.18386,0.91948,3.094,63.33,-0.2275,-0.01,0.2175,1185.2349,0.089094,-489.893271,-489.885393,-489.884448,-489.927099,27.718,-1345.1483726881,-1351.758552494,-1358.868856973,-1256.1054730971
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_3007,OCC(=O)C1CO1,5.43562,1.81182,1.50682,2.7472,50.95,-0.2697,-0.0424,0.2272,783.9437,0.099946,-381.573048,-381.566008,-381.565063,-381.60446,24.51,-1249.110002765,-1256.246035113,-1263.35759461,-1164.0505303061
gdb_87438,CC1OC11C2C3CN2C13,4.61243,1.21431,1.12989,3.3378,77.17,-0.233,0.0703,0.3033,1127.2101,0.147198,-401.821137,-401.813742,-401.812798,-401.85287,29.262,-1721.1542755241,-1732.512188424,-1742.588100437,-1598.189494411
gdb_124813,CC(O)C1=NON=C1N,2.62891,1.48395,0.99479,3.6781,66.91,-0.2418,-0.0296,0.2122,1145.5036,0.124205,-471.168006,-471.159525,-471.158581,-471.201128,31.834,-1504.933499394,-1513.830949505,-1522.720869508,-1395.339052544
gdb_126992,CCOc1cnoc1N,3.29327,1.06166,0.83988,3.5772,72.43,-0.2076,0.01,0.2176,1360.2726,0.135298,-455.126118,-455.117087,-455.116143,-455.160904,32.355,-1627.2525737461,-1636.6940741601,-1646.1769901681,-1512.324927905
gdb_53930,C#CC(C#C)(C(=O)N)N,1.81649,1.5903,1.28369,3.4196,73.77,-0.2427,0.0074,0.2501,1086.3763,0.109295,-416.750849,-416.740922,-416.739978,-416.78545,36.443,-1528.786371502,-1535.889145873,-1544.186069871,-1427.36962194
gdb_71286,OC12CC3C1N3CC=C2,2.69081,2.00624,1.45623,2.0238,75.56,-0.234,0.0135,0.2475,927.8312,0.148799,-401.90446,-401.89732,-401.896376,-401.935436,29.721,-1773.440207931,-1784.9581356261,-1795.034047639,-1650.0004025051
gdb_37969,C1C2C3OCCOC1C23,2.59174,2.02872,1.45684,0.7109,73.97,-0.2371,0.0849,0.322,940.5175,0.162264,-422.985879,-422.979079,-422.978134,-423.016682,28.426,-1836.4596817831,-1849.079515282,-1859.747795791,-1706.277919661
gdb_68778,CC12CC(C)(C)C1(C)N2,2.27927,1.42452,1.29426,1.7492,89.89,-0.2139,0.0722,0.2861,1198.7472,0.215503,-368.394818,-368.38469,-368.383746,-368.428552,39.706,-2216.792259174,-2231.7671339501,-2245.401021993,-2055.2262619261
gdb_4718,Cc1cc([nH]c1)C#C,6.71829,1.26128,1.06894,1.5676,80.85,-0.1975,0.0023,0.1998,1073.546,0.11891,-325.54225,-325.534457,-325.533513,-325.574241,29.039,-1587.016696666,-1595.459202752,-1603.756754259,-1486.967916724
gdb_75208,CC1=CCC2(C)OC2C1,3.50945,1.21876,1.01902,1.7714,84.77,-0.2317,0.0317,0.2634,1255.0772,0.182113,-387.108355,-387.099527,-387.098583,-387.141405,34.326,-2049.6477069161,-2062.7726851601,-2074.627585188,-1907.7610194171
gdb_68340,CC12CC(C1)C=C2C#N,2.86872,1.51208,1.17453,4.5311,84.01,-0.2461,-0.047,0.1991,1076.6991,0.148931,-364.809715,-364.80197,-364.801025,-364.841754,30.554,-1850.662720489,-1861.8016327481,-1871.876917252,-1728.1459808021
gdb_43444,N=C1CC2(CO2)C(=O)N1,3.01249,1.46993,1.06421,1.9063,69.14,-0.2631,-0.0227,0.2404,1077.5651,0.113596,-453.976858,-453.969317,-453.968372,-454.00949,28.393,-1533.9332003201,-1542.532583656,-1550.828880145,-1431.024861865
gdb_124567,CC(C)Cc1ncno1,4.13193,0.92959,0.87627,2.1409,76.98,-0.2823,-0.0205,0.2617,1392.6408,0.159168,-419.225692,-419.216677,-419.215732,-419.261152,32.254,-1826.069387761,-1837.2986613161,-1847.966941825,-1698.449744886
gdb_58746,CC(C)C12CC(O1)C2=O,2.5622,1.48653,1.148,2.6699,75.95,-0.251,-0.0082,0.2429,1131.9232,0.156879,-422.98073,-422.971727,-422.970782,-423.014584,33.595,-1833.2286379421,-1844.4660691141,-1855.134349623,-1704.9614057791
gdb_39413,C1C2CCCC3OC3C12,2.36981,1.88309,1.32442,1.6784,81.04,-0.2519,0.0837,0.3356,1039.3971,0.185655,-387.069994,-387.062439,-387.061495,-387.101653,30.929,-2025.5758341671,-2039.4996313681,-2051.354531396,-1882.8162816491
gdb_113102,CCC1CN(C1)CC=O,5.84192,0.63164,0.60716,3.1131,84.56,-0.2263,-0.0229,0.2034,1876.8957,0.192219,-404.334534,-404.32446,-404.323516,-404.370794,35.806,-2042.6302737691,-2055.8613010341,-2068.309197067,-1895.764302355
gdb_3625,C1C2C3C4C3N2C14,5.45662,3.76663,3.52129,1.7756,58.8,-0.221,0.0865,0.3075,489.8385,0.116314,-287.344,-287.339568,-287.338624,-287.371773,18.869,-1366.461088364,-1376.123471946,-1383.828654957,-1272.8925938651
gdb_61473,CC(CC(C)C#N)C#N,2.57887,0.89753,0.82181,4.4306,80.07,-0.3218,0.0156,0.3374,1483.1292,0.158125,-382.113028,-382.102816,-382.101871,-382.148895,35.908,-1892.047566548,-1902.5263393391,-1913.194619848,-1764.9393435081
gdb_40379,C1CN1C12CC1C1NC21,3.90093,1.32801,1.19996,2.2843,78.94,-0.195,0.0781,0.2731,1082.1242,0.159715,-381.93997,-381.932477,-381.931533,-381.971866,30.502,-1783.4521140261,-1795.6370837881,-1806.305991806,-1653.852052747
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_67252,OC12C3CC1C1(CN1)C23,3.07515,1.54886,1.29766,2.8034,75.87,-0.2285,0.0709,0.2994,1017.2778,0.148486,-401.852826,-401.845498,-401.844554,-401.884191,30.108,-1741.0394082251,-1752.4393642281,-1762.515276241,-1617.8437038001
gdb_103051,CNC1(C#N)C2COC12,2.5294,1.53122,1.14411,2.8158,73.76,-0.2509,0.0159,0.2668,1089.3502,0.135885,-417.955851,-417.947384,-417.946439,-417.989107,31.212,-1657.084351606,-1666.880394605,-1676.362683104,-1541.452640667
gdb_36544,C#CCN=C1COCO1,4.07228,0.93869,0.8637,1.7074,72.67,-0.2511,0.0109,0.262,1340.5478,0.123474,-437.848201,-437.839595,-437.838651,-437.883036,30.455,-1601.8039462511,-1610.624212755,-1619.514132758,-1493.900636156
gdb_115738,OCC1CCC1N1CC1,2.7608,1.09461,0.86638,1.2879,83.18,-0.2316,0.0771,0.3088,1396.3537,0.194111,-404.295704,-404.286311,-404.285367,-404.330357,35.055,-2018.2640992991,-2031.9224601931,-2044.370356226,-1870.389720922
gdb_85118,CC1CC(=O)C1(C)C=O,1.7763,1.59055,1.37433,2.3473,76.85,-0.2466,-0.05,0.1967,1113.4417,0.155796,-423.052928,-423.04316,-423.042216,-423.087805,35.11,-1878.5335327241,-1889.290919511,-1899.959827529,-1750.908242268
gdb_102454,CCN(CC)C(=N)C=O,2.43643,1.06684,0.86748,3.6419,83.05,-0.2295,-0.0657,0.1638,1428.0137,0.180955,-420.413621,-420.403136,-420.402192,-420.44983,37.203,-1943.653906708,-1955.7378475211,-1967.592747549,-1803.1333063021
gdb_130087,NC1=NN2CC(O)C2=C1,4.92997,1.09909,0.94069,1.2072,74.1,-0.201,0.0174,0.2185,1205.7047,0.126507,-434.041552,-434.033707,-434.032763,-434.073923,29.848,-1562.258329071,-1571.555502415,-1580.445422418,-1452.448646634
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_32402,C#Cc1nc(co1)CO,6.723,0.87344,0.77676,1.2041,76.18,-0.2313,-0.0347,0.1966,1377.0771,0.099896,-436.673965,-436.665604,-436.66466,-436.707529,29.836,-1492.8119080411,-1500.008808762,-1507.712736755,-1397.4819957791
gdb_25155,N=C1OC=CN1C1CC1,3.25412,1.34287,1.02921,3.1072,76.15,-0.1862,0.0263,0.2125,1150.2954,0.136787,-418.006745,-417.998833,-417.997888,-418.040385,30.049,-1689.020794652,-1699.165105146,-1708.647393645,-1573.630047169
gdb_82467,CC1C2CC3(C)C2CC13,2.59795,1.62482,1.46697,0.1099,88.93,-0.2589,0.0954,0.3543,1068.3718,0.207749,-351.134088,-351.126103,-351.125159,-351.165855,33.351,-2202.1286288621,-2217.5603301901,-2230.601222228,-2046.3219092161
gdb_56388,CC(C#C)C#CC(C)=O,3.14456,0.73327,0.61641,2.9808,85.77,-0.2575,-0.0497,0.2077,1778.2534,0.131408,-384.64648,-384.635885,-384.634941,-384.684392,36.302,-1760.5022273691,-1768.9641862341,-1778.447102242,-1648.4084121721
gdb_29341,Cc1c[nH]c(c1C#N)N,1.9549,1.91221,0.97446,5.8424,79.79,-0.2003,0.0101,0.2104,1158.1983,0.125787,-396.994465,-396.985613,-396.984669,-397.027866,32.46,-1669.386665551,-1678.052564841,-1686.942484844,-1560.479341056
gdb_99367,C#CCCOC(=O)CO,7.33173,0.57053,0.53461,3.1489,72.09,-0.2708,0.0131,0.2838,1961.7449,0.131978,-458.949234,-458.938741,-458.937797,-458.986869,35.229,-1677.1313816291,-1685.656091394,-1695.139007402,-1564.351699095
gdb_96515,CC1OCCCNC1=O,2.19567,1.62534,1.16516,4.1397,75.5,-0.2308,0.0234,0.2543,1128.3845,0.172784,-440.318867,-440.310193,-440.309249,-440.352129,33.143,-1896.4658574171,-1908.7976642851,-1920.059568308,-1760.8335521211
gdb_31225,CCc1c(nc[nH]1)CC,2.22111,1.30699,0.90038,3.4785,86.33,-0.2066,0.0366,0.2432,1375.937,0.183592,-383.328476,-383.318873,-383.317929,-383.363878,34.999,-2026.9005056661,-2039.5385369261,-2051.393436954,-1886.1295291691
gdb_115602,COC1(C)CCC1CO,2.46826,1.14111,0.98055,1.364,81.87,-0.2417,0.0808,0.3225,1352.0785,0.203558,-425.403752,-425.393259,-425.392315,-425.438953,38.802,-2097.9935103121,-2111.85016405,-2124.891056088,-1943.8296092281
gdb_131438,c1coc2c1c(no2)O,3.69145,1.62844,1.12997,2.3821,61.05,-0.2347,-0.0004,0.2344,957.3536,0.079596,-472.611355,-472.605169,-472.604225,-472.641886,24.308,-1317.1903367021,-1323.974336501,-1330.492272484,-1233.072127743
gdb_70448,CC12OC1CC2N1CC1,2.62958,1.498,1.24721,1.6969,78.76,-0.2181,0.0789,0.297,1099.8708,0.170156,-403.078172,-403.069657,-403.068713,-403.11134,32.759,-1882.1034314251,-1894.535639733,-1905.797543756,-1746.668163955
gdb_12277,CC1CC(CO)C1O,2.89109,1.48944,1.26728,1.5615,70.41,-0.2528,0.0588,0.3116,1059.5135,0.176155,-386.120588,-386.111472,-386.110528,-386.15419,33.681,-1824.4962226981,-1836.5506705881,-1847.81320212,-1691.8270149001
gdb_95673,OC1CCNC(=O)C=C1,3.018,1.21954,0.9315,2.9817,75.75,-0.2454,-0.0385,0.2068,1231.467,0.149626,-439.120725,-439.112346,-439.111401,-439.154023,31.819,-1772.472589053,-1783.212405588,-1793.287690092,-1650.233835853
gdb_50332,O=CC1OC2CN3C2C13,3.20705,1.58707,1.57141,2.7661,67.16,-0.2393,-0.0315,0.2078,905.9288,0.125142,-437.832309,-437.82549,-437.824546,-437.86373,26.498,-1591.8315732231,-1601.77319831,-1610.663118313,-1481.785947402
gdb_19724,C1CC2OC1C1OC21,4.01139,2.36341,2.15829,2.9111,61.77,-0.2522,0.0888,0.341,698.9445,0.133687,-383.722786,-383.717272,-383.716328,-383.752118,23.088,-1575.557127308,-1586.31765164,-1595.208199152,-1466.950379624
gdb_45123,O=C1CC2CN2CC1=O,2.58966,1.71923,1.21184,3.5206,68.55,-0.2344,-0.0921,0.1424,1008.1794,0.124383,-437.882358,-437.874748,-437.873804,-437.915024,28.735,-1623.2377711641,-1632.6830366321,-1641.572956635,-1513.9733940481
gdb_32063,OCC1=NC=CC(=N)N1,3.78588,1.1646,0.8956,1.2571,76.81,-0.2243,-0.0459,0.1784,1233.812,0.126837,-434.11149,-434.103637,-434.102692,-434.144341,29.454,-1606.145053513,-1615.4372067851,-1624.326499279,-1496.636575396
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_100498,CC#CC(=O)C(C)CO,3.43154,0.74052,0.65801,2.1456,82.91,-0.2518,-0.0464,0.2054,1742.2116,0.155265,-423.017149,-423.005902,-423.004958,-423.055724,37.749,-1856.0818882131,-1865.911189189,-1876.580097207,-1730.777126039
gdb_40506,C1OC1C12CC3OC1C23,4.43739,1.19326,1.14927,0.618,71.6,-0.2347,0.0707,0.3054,1088.022,0.136018,-421.725222,-421.718131,-421.717187,-421.757186,27.758,-1673.237688284,-1683.8978111761,-1693.380727184,-1557.155425883
gdb_120405,CCOC1CC(=O)C1O,2.67345,1.02428,0.91641,4.2006,73.12,-0.2318,-0.024,0.2078,1373.8974,0.156533,-460.156573,-460.146938,-460.145994,-460.191782,34.721,-1806.8958502661,-1817.736068241,-1828.404976259,-1679.2228691261
gdb_133285,CN=C1NN=NC(F)=N1,3.10623,1.35455,0.94875,1.7559,66.84,-0.2516,-0.0977,0.1539,1132.1022,0.089267,-490.185821,-490.178195,-490.177251,-490.218685,26.896,-1259.020252402,-1265.787936967,-1272.898868955,-1169.047384473
gdb_58532,CC(C)C1(C)COC1=N,2.06399,1.41528,1.36542,2.3368,82.31,-0.2612,0.0311,0.2922,1160.3088,0.193156,-404.358985,-404.349108,-404.348164,-404.393381,37.207,-2057.9734963281,-2071.3281428661,-2083.776038899,-1909.937848138
gdb_32455,Cc1c(coc1N)OC,3.12041,1.24154,0.89947,1.1055,76.41,-0.1766,0.0496,0.2262,1281.5656,0.146395,-439.102932,-439.093111,-439.092166,-439.137992,34.695,-1761.3073214161,-1771.1422699731,-1781.2175544771,-1640.174239074
gdb_39453,C1C2CC=CCCOC12,2.45164,1.67481,1.1129,0.9543,84.21,-0.2277,0.0193,0.2471,1135.2957,0.184789,-387.074351,-387.066486,-387.065542,-387.106311,32.022,-2028.30989088,-2042.0391602911,-2053.894060319,-1885.7392185711
gdb_56238,NC(=[NH2+])CNCC([O-])=O,3.21928,0.91037,0.82876,4.965,74.12,-0.1895,0.0191,0.2087,1413.0892,0.147449,-472.417424,-472.407539,-472.406594,-472.452723,36.259,-1661.102919242,-1670.896452205,-1680.971736709,-1539.503597713
gdb_55224,CC(=O)C1COC(=N)C1,3.84961,0.97231,0.89403,3.381,74.22,-0.2561,-0.0306,0.2255,1334.552,0.147422,-439.129159,-439.120269,-439.119325,-439.164634,31.82,-1777.7649999591,-1788.184159395,-1798.260071408,-1656.892333852
gdb_37548,C1N=CN2C3C4NC3C124,4.1587,1.71759,1.48032,2.8909,73.47,-0.2211,0.011,0.2321,877.773,0.127042,-396.796569,-396.790607,-396.789663,-396.826631,25.017,-1545.205144487,-1555.6845447871,-1564.57446479,-1434.202567441
gdb_65452,NC1(CC1OC=O)C#N,4.39153,0.84033,0.79913,2.3536,68.53,-0.264,-0.0209,0.2431,1388.4177,0.110621,-453.944209,-453.934926,-453.933982,-453.979241,31.971,-1513.445658979,-1520.951921637,-1529.248845635,-1412.043342124
gdb_1807,CC(C)C1(CC1)C,3.49278,1.98158,1.91775,0.0759,73.94,-0.2626,0.0817,0.3443,852.0802,0.193696,-274.985107,-274.976554,-274.97561,-275.017195,32.603,-1916.337812429,-1929.6347281391,-1941.490883185,-1778.986759982
gdb_35703,C#CC1CCC1C1CC1,2.39264,1.26824,0.95144,0.6351,88.71,-0.2499,0.0503,0.3002,1313.5701,0.182109,-349.897634,-349.888591,-349.887646,-349.931737,34.741,-2054.09423569,-2067.0849270081,-2078.939199527,-1913.1243388401
gdb_106478,CNC12CN(C1)CC2=O,2.65939,1.64084,1.25153,2.4077,75.27,-0.2082,-0.0128,0.1954,1054.8954,0.160837,-419.17319,-419.165171,-419.164227,-419.205607,31.299,-1793.123910243,-1804.978182762,-1815.64709078,-1663.594757481
gdb_129861,c1c2cn[nH]c2[nH]c1N,5.35331,1.24777,1.01566,3.9921,74.65,-0.1807,0.0345,0.2152,1096.8499,0.116767,-413.007224,-412.999858,-412.998914,-413.038653,28.653,-1528.788881538,-1537.498078949,-1545.795002947,-1425.021483262
gdb_51643,N=COC1CC2OC2C1,3.79205,1.0162,0.99973,5.019,74.06,-0.2555,0.0247,0.2802,1255.8726,0.148059,-439.072167,-439.06405,-439.063106,-439.106032,30.0,-1742.002007031,-1752.906230924,-1762.982142937,-1620.119051434
gdb_107264,CCC12CC1C1CC2O1,3.11828,1.39272,1.24522,1.5605,80.98,-0.2399,0.0875,0.3274,1117.1819,0.183995,-387.043,-387.035197,-387.034253,-387.075197,31.717,-2008.6368562211,-2022.4050311901,-2034.259931218,-1866.2149035451
gdb_7580,CC(C)C1(CCC1)O,2.92905,1.5799,1.50181,1.3454,77.38,-0.2525,0.066,0.3185,1023.9739,0.198855,-350.204281,-350.195016,-350.194072,-350.237403,35.577,-2013.347566284,-2027.0862483301,-2039.534771872,-1867.262216066
gdb_31456,CNc1cc(c[nH]1)C#C,5.22349,0.87151,0.78613,2.7271,87.31,-0.1903,0.0199,0.2101,1447.5445,0.13633,-380.867721,-380.858768,-380.857824,-380.901758,33.289,-1738.4578361991,-1747.9495373331,-1757.432453341,-1623.572233461
gdb_26070,NC(C#N)C1=CNC=C1,3.27996,1.17235,0.93445,5.4505,74.95,-0.2223,0.0248,0.247,1216.2096,0.126677,-396.966217,-396.957843,-396.956898,-396.999941,30.837,-1651.660791319,-1660.6266399111,-1669.515932405,-1542.956152231
gdb_7127,COCC(=O)OC=N,7.63823,0.87391,0.79199,1.257,62.09,-0.2732,-0.024,0.2492,1387.0673,0.116156,-436.947782,-436.938818,-436.937873,-436.982566,29.32,-1431.4641181651,-1439.169928685,-1447.466852683,-1332.3998998441
gdb_43152,O=C1C2CCC1C21CN1,2.61353,1.71143,1.36253,2.3573,75.72,-0.2322,-0.0112,0.221,994.584,0.149726,-401.918651,-401.91137,-401.910426,-401.950233,29.101,-1782.3451881501,-1793.7746370761,-1803.850549089,-1659.2856531781
gdb_69253,CC12CC1C(=O)CCC2,2.47501,1.50354,1.1384,3.435,82.9,-0.2292,-0.0047,0.2244,1157.4817,0.18389,-387.124084,-387.115703,-387.114759,-387.156765,33.241,-2059.517795977,-2072.9232707441,-2084.778170772,-1917.3995576571
gdb_90928,CC12C3CC1C(O)CC23,2.36188,1.70308,1.45395,1.7307,80.95,-0.2439,0.0704,0.3143,1034.8642,0.18396,-387.077669,-387.069549,-387.068605,-387.109807,32.784,-2030.3919657421,-2043.9612203581,-2055.816120386,-1887.9329900351
gdb_112975,COC1CC(C1)C1CC1,5.03091,0.74477,0.70056,1.0416,87.3,-0.2429,0.0808,0.3237,1698.0037,0.20528,-388.256477,-388.2469,-388.245956,-388.291561,35.728,-2142.2529751001,-2156.6850545911,-2169.725946629,-1988.2716791351
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_76419,OC1C(O)C1(O)C1CO1,2.9231,1.18692,1.15835,1.2214,63.85,-0.2501,0.044,0.2941,1131.7098,0.134136,-496.040105,-496.031447,-496.030503,-496.073413,32.833,-1597.4778992051,-1607.153460476,-1616.636376484,-1481.726961556
gdb_62071,CN(CCC1CC1)C=O,4.78681,0.62681,0.5992,3.9724,85.01,-0.2379,0.0334,0.2713,1899.5032,0.19363,-404.361699,-404.351502,-404.350557,-404.398244,36.226,-2059.676555754,-2072.830399412,-2085.277667936,-1912.989424405
gdb_116553,CCN=C1C(O)C2CN12,3.18961,1.10481,0.92292,3.7377,80.08,-0.2366,0.0036,0.2402,1326.6216,0.158288,-419.153982,-419.144852,-419.143908,-419.188276,33.542,-1781.070717371,-1792.2278273911,-1802.896735409,-1652.719399002
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_77286,OC1C(CC=O)C1C=O,2.95958,0.87685,0.76613,3.275,71.65,-0.2528,-0.0391,0.2136,1459.7066,0.132658,-458.955533,-458.945947,-458.945002,-458.991521,33.175,-1681.0840608201,-1690.1779212481,-1699.660209747,-1567.270870963
gdb_54861,CC(=O)C1C=CC2CN12,3.08812,1.47219,1.14342,1.7997,76.26,-0.2262,-0.0157,0.2105,1085.1643,0.146998,-401.942131,-401.933853,-401.932909,-401.975905,30.941,-1797.0790994701,-1807.882921923,-1817.958833936,-1675.395064226
gdb_86223,CC1CC(C)C(O1)C#N,2.27864,1.32287,0.91625,4.709,79.88,-0.2722,0.0184,0.2906,1315.7949,0.170746,-403.180708,-403.171395,-403.170451,-403.215427,34.256,-1946.445694249,-1958.3771503751,-1969.639054398,-1811.983693238
gdb_89118,CC1OC1CCOC=O,4.1394,0.61837,0.58638,4.0594,74.19,-0.2745,0.0081,0.2826,1881.449,0.156639,-460.166342,-460.156368,-460.155424,-460.203459,34.061,-1813.0259856871,-1823.6534781111,-1834.322386129,-1686.550291719
gdb_90116,CC1CC23CC(CC2)C13,2.79022,1.56254,1.40046,0.2016,90.33,-0.2268,0.0748,0.3015,1076.0794,0.208555,-351.071855,-351.064169,-351.063225,-351.103393,32.604,-2163.0768612651,-2178.6961877841,-2191.737079822,-2007.126442058
gdb_126098,CC1OCC2=NOC=C12,3.18006,1.55769,1.10423,2.5612,70.4,-0.2563,-0.0197,0.2366,1056.0775,0.125547,-437.872446,-437.865105,-437.86416,-437.904647,27.602,-1617.0179019561,-1626.6319673451,-1635.5212598391,-1507.461733155
gdb_130449,[NH3+]CCC1=C([O-])ON=N1,3.18964,1.31437,0.9661,7.4497,67.8,-0.2229,-0.0063,0.2166,1163.4051,0.125362,-471.191078,-471.183295,-471.18235,-471.223671,29.302,-1519.4113870421,-1528.7468384351,-1537.6361309291,-1409.4849879311
gdb_85273,CC12NC1C(=O)CC2O,2.55225,1.52207,1.15203,3.0946,71.88,-0.2381,-0.021,0.217,1091.8622,0.147634,-439.093194,-439.084824,-439.08388,-439.126039,32.28,-1755.196638774,-1765.9421028901,-1776.018014903,-1632.673623997
gdb_30206,CC1CC2=CNC=C2O1,4.51043,1.24272,1.0116,1.7286,79.0,-0.184,0.0466,0.2306,1170.2968,0.14999,-401.983784,-401.97606,-401.975116,-402.015931,30.392,-1823.2167318471,-1834.3681942861,-1844.444106299,-1700.5117394601
gdb_16156,OCC12CC1N=CO2,4.57296,1.70321,1.45142,0.6246,60.33,-0.2478,0.0103,0.2581,855.4633,0.119699,-399.786029,-399.779084,-399.77814,-399.817405,26.092,-1466.638507651,-1475.611886351,-1483.909437858,-1365.6917623301
gdb_132876,NC1=COC(=N)C(F)=N1,3.06359,1.47345,0.99606,4.221,68.12,-0.2052,-0.0632,0.142,1077.5474,0.089347,-494.046033,-494.038515,-494.03757,-494.078139,28.398,-1332.1771341491,-1339.0132171951,-1346.123521674,-1242.0888045641
gdb_87073,CC1(CC1O)C#CC#N,4.29819,0.70897,0.67679,6.1083,86.82,-0.2629,-0.0369,0.2259,1631.5268,0.122421,-400.722657,-400.713233,-400.712288,-400.757193,33.782,-1659.6998091181,-1668.007400769,-1676.896693263,-1551.864897504
gdb_25158,N=C1OC=CN1CC#C,3.38594,1.221,0.93516,2.8908,73.81,-0.1945,0.0267,0.2212,1191.2232,0.11205,-416.785685,-416.777405,-416.776461,-416.819695,30.365,-1550.646275026,-1558.78255672,-1567.079480718,-1448.858667645
gdb_13580,CN1CC1C(=O)C#N,4.38581,1.32625,1.23422,3.4325,66.77,-0.2585,-0.0961,0.1624,990.5088,0.105915,-378.703423,-378.695495,-378.694551,-378.736153,27.753,-1402.874180616,-1410.342165225,-1418.046720727,-1309.41048012
gdb_51182,O=CNC12CC1COC2,3.80095,1.13336,1.06199,4.0215,72.59,-0.251,0.0239,0.275,1169.3342,0.148724,-439.096979,-439.088826,-439.087881,-439.130735,30.423,-1757.571760339,-1768.4533939081,-1778.528678412,-1635.620406261
gdb_54713,CC(=O)N1C2C3NC2C13,4.41435,1.19861,1.09329,3.9436,73.79,-0.2321,0.0184,0.2504,1122.8641,0.135408,-417.915976,-417.908177,-417.907233,-417.949042,29.142,-1632.062430231,-1642.277649242,-1651.76056525,-1516.311492582
gdb_27419,CC1=NC(=N)C=NC=N1,2.60842,1.74209,1.2063,2.295,76.9,-0.2425,-0.0819,0.1606,1020.9684,0.113525,-412.999992,-412.992253,-412.991309,-413.032296,28.563,-1524.25073645,-1532.725873004,-1541.022797002,-1421.032408549
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_131508,OC1CC2=CON=C2C1,3.68308,1.34726,1.15104,2.5968,69.89,-0.2575,-0.0176,0.2399,1049.8417,0.126401,-437.882195,-437.875175,-437.874231,-437.913724,27.661,-1623.1354871971,-1632.950982975,-1641.840902978,-1513.1576323481
gdb_91580,CC1CC2CC12OC=O,2.96653,1.13388,0.961,3.8788,76.63,-0.2631,0.0042,0.2673,1274.5462,0.157907,-423.021005,-423.012188,-423.011244,-423.054853,32.711,-1858.5015629171,-1869.8557107631,-1880.524618781,-1730.2305657001
gdb_49784,O=CC1C=CCC2CC12,3.144,1.28529,1.01798,3.0936,81.22,-0.2363,-0.023,0.2133,1183.0514,0.160381,-385.90039,-385.89235,-385.891406,-385.93378,30.685,-1919.4904176451,-1931.3327674931,-1942.001675511,-1791.188044978
gdb_121570,COCCC#CCOC,6.30214,0.4092,0.39583,1.4376,87.45,-0.2456,0.0393,0.2849,2778.2783,0.178996,-424.17092,-424.159431,-424.158487,-424.210629,37.848,-1952.2319547381,-1963.686504024,-1975.541404052,-1814.267825998
gdb_78960,CC1C2C3C4N3C2C14O,2.5107,2.07651,1.54298,2.7431,72.86,-0.2281,0.0622,0.2904,917.5658,0.147902,-401.860442,-401.853052,-401.852108,-401.891839,29.75,-1745.818516769,-1757.1795672141,-1767.255479227,-1622.6428926321
gdb_56270,NC(=O)COCC1CO1,2.56468,1.09459,0.93488,2.2197,67.29,-0.2409,0.0253,0.2662,1289.1344,0.146094,-476.21342,-476.203829,-476.202885,-476.249385,33.809,-1693.963683045,-1703.942331163,-1714.018243176,-1573.142472676
gdb_100344,CC(CO)(CO)NC=O,2.48587,1.16589,1.01642,2.9993,71.51,-0.2563,0.0165,0.2728,1253.2614,0.169297,-477.437433,-477.427014,-477.42607,-477.472676,37.888,-1834.1912367481,-1845.427412902,-1856.689316925,-1699.5460031091
gdb_61074,CN(C=O)C1CCCC1,3.12115,0.97198,0.91239,4.0556,83.14,-0.233,0.0293,0.2623,1407.7588,0.195625,-404.387748,-404.378238,-404.377294,-404.423544,34.472,-2076.022537695,-2089.607480036,-2102.055376069,-1928.865402105
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_15924,N#CC12CCC1NC2,3.47072,1.90884,1.53379,3.3321,69.18,-0.2412,0.0158,0.257,855.3902,0.13252,-342.759757,-342.752783,-342.751839,-342.791014,26.495,-1574.557505471,-1584.4018666631,-1593.292414175,-1467.054546118
gdb_28335,c1c(nc2n1CCO2)O,4.89531,1.27861,1.03058,3.9011,67.23,-0.1853,0.0447,0.23,1088.1244,0.11564,-453.976832,-453.969737,-453.968793,-454.008391,27.035,-1533.916885086,-1542.796137436,-1551.093061434,-1430.335229474
gdb_12094,CC1OC1C1(C)CN1,3.24221,1.63429,1.39938,2.1983,71.03,-0.2445,0.074,0.3185,980.0968,0.164086,-365.017538,-365.008941,-365.007997,-365.051043,31.894,-1747.9031016671,-1759.394673984,-1770.064209511,-1621.806423135
gdb_120667,COCC1OC11COC1,4.95364,0.7535,0.71136,2.2431,73.28,-0.2556,0.0636,0.3192,1617.4996,0.156873,-460.098109,-460.088788,-460.087844,-460.133261,32.715,-1770.2091640901,-1781.2464198911,-1791.9153279091,-1642.500414937
gdb_1527,CCOC(=O)NC,8.11134,1.31108,1.1531,2.3745,58.97,-0.2478,0.068,0.3158,1038.2987,0.135545,-362.962787,-362.954042,-362.953098,-362.996943,28.771,-1481.061174507,-1489.792962242,-1498.684137263,-1377.615060839
gdb_82596,OC1C2CC3C(O)C1N23,2.22113,2.10395,1.59153,0.8941,70.3,-0.2258,0.0467,0.2725,917.578,0.148918,-439.012905,-439.005257,-439.004313,-439.044708,30.06,-1704.8145686731,-1716.0130942871,-1726.0890063,-1581.6376895181
gdb_116021,CCC1OCC=CC1=O,2.48789,1.4467,0.9527,3.1132,78.96,-0.2334,-0.0559,0.1775,1240.5373,0.158948,-423.056041,-423.047326,-423.046382,-423.08976,32.389,-1880.4869682411,-1891.905122005,-1902.574030023,-1752.135022363
gdb_28171,Cc1nc2ccoc2o1,5.33096,1.33018,1.07166,0.518,69.89,-0.2131,0.0044,0.2175,1059.2659,0.1025,-436.716508,-436.709598,-436.708654,-436.747953,26.068,-1519.508023428,-1527.6154397081,-1535.319367701,-1422.848419595
gdb_97356,CN=COC(C#C)C#C,2.82594,0.88385,0.69702,2.7692,82.43,-0.2571,-0.005,0.2521,1589.8686,0.119171,-400.653973,-400.64381,-400.642866,-400.690161,35.322,-1616.599980962,-1624.443843462,-1633.333763465,-1509.801714216
gdb_49438,O=CC1C2C3COC1C23,3.17737,1.46568,1.30772,3.8864,71.34,-0.2402,-0.0268,0.2134,1001.802,0.136982,-421.798725,-421.791583,-421.790639,-421.83098,27.491,-1719.3614823111,-1729.9896022441,-1739.472518252,-1603.461825029
gdb_116743,CCC(=O)CN=COC,4.62661,0.66172,0.62503,2.4309,81.24,-0.2357,-0.0138,0.2218,1860.5811,0.16728,-440.295158,-440.284123,-440.283179,-440.333402,36.784,-1881.5882465361,-1892.438504655,-1903.700408678,-1749.082191078
gdb_67574,OC12C3CN3C3C1CC23,2.96742,2.00129,1.5118,0.7821,74.24,-0.2317,0.0679,0.2996,899.8866,0.149751,-401.866077,-401.859495,-401.85855,-401.896478,28.214,-1749.354529984,-1761.222607701,-1771.297892205,-1625.5539068831
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_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_69251,CC12CC1C(=N)OCC2,2.6613,1.52617,1.15239,3.3619,80.98,-0.2495,0.0222,0.2717,1125.7057,0.172586,-403.161783,-403.15353,-403.152586,-403.194591,32.349,-1934.5700864241,-1947.16670209,-1958.428606113,-1798.9089157141
gdb_68417,OC12CC(C1)OC21CC1,2.54201,1.89142,1.45717,2.3442,75.07,-0.2217,0.0681,0.2898,965.5805,0.159467,-422.986672,-422.979088,-422.978144,-423.018133,31.463,-1836.9572964201,-1849.0851628631,-1859.754070881,-1707.18843522
gdb_92698,CC1CC=C(C)C(C)C1,2.63674,1.19825,0.88057,0.2344,95.79,-0.225,0.034,0.259,1438.1763,0.229422,-352.394066,-352.384245,-352.3833,-352.428064,38.481,-2364.9245437501,-2380.9812440421,-2395.207500581,-2197.1468349111
gdb_39508,C1CCC2NC2COC1,2.13737,1.80778,1.27348,1.2751,81.49,-0.2333,0.0674,0.3007,1094.5043,0.197751,-404.318008,-404.309949,-404.309005,-404.350215,32.472,-2032.2600600351,-2046.7555179351,-2059.203413968,-1882.850794644
gdb_14197,CC12CC3OC1C3O2,3.81499,2.27181,2.11506,0.5219,63.01,-0.24,0.0717,0.3117,724.9866,0.131244,-383.692346,-383.68626,-383.685315,-383.722159,24.989,-1556.455753348,-1566.8573425321,-1575.747262535,-1448.150837493
gdb_118483,CCC(CCO)C1CO1,1.53825,1.22702,0.7268,1.4671,82.3,-0.2574,0.0842,0.3416,1608.4875,0.203628,-425.401319,-425.39042,-425.389476,-425.438295,38.595,-2096.4667809151,-2110.0686659991,-2123.109558037,-1943.416708306
gdb_24843,c1cocnc(=O)c1=O,2.62264,1.76903,1.19522,5.63,64.3,-0.2501,-0.0792,0.1709,960.0766,0.077776,-472.652812,-472.645668,-472.644724,-472.684937,25.666,-1343.2049773151,-1349.387823492,-1355.905759475,-1260.087017702
gdb_79249,CC1N2C3CC1(O)C23C,2.34305,1.66899,1.41924,2.266,78.79,-0.2285,0.067,0.2955,1052.3134,0.169926,-403.094309,-403.08553,-403.084586,-403.127027,34.202,-1892.229544158,-1904.4960900901,-1915.757994113,-1756.511897638
gdb_813,ON=C1CCC1O,4.61505,2.06552,1.51842,0.9638,57.41,-0.2503,-0.002,0.2483,780.2381,0.111986,-361.65225,-361.644826,-361.643881,-361.684083,26.249,-1286.539032088,-1294.3226537241,-1302.027209226,-1195.006176785
gdb_128747,COC=Nc1cnn[nH]1,7.16694,0.73295,0.67309,6.125,76.56,-0.2295,-0.0341,0.1955,1589.4837,0.113148,-450.115401,-450.10692,-450.105976,-450.150207,28.764,-1459.9950698681,-1468.003967235,-1476.300891233,-1358.0907458131
gdb_19957,O=C1NCC1C1CC1,3.90092,1.50506,1.15579,3.4814,69.42,-0.2399,0.0371,0.277,1027.5605,0.14292,-363.869726,-363.861991,-363.861047,-363.90251,28.239,-1655.492361273,-1665.74774086,-1675.231284377,-1542.314210524
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_45066,O=C1CC2CC2C1C#C,2.50067,1.65036,1.13653,2.9791,77.35,-0.2406,-0.0237,0.2169,1075.5038,0.135371,-384.672458,-384.664481,-384.663537,-384.705204,30.911,-1776.8036561711,-1786.908433598,-1796.391349606,-1661.4681294801
gdb_131867,c1cnoc1OCCO,5.59301,0.81562,0.7456,2.0232,68.54,-0.2351,0.0027,0.2378,1471.9028,0.124065,-475.001272,-474.992892,-474.991948,-475.035694,29.813,-1561.1815236271,-1570.142979656,-1579.032899659,-1452.763028643
gdb_111392,CCC1C2CN2C1C=O,2.15442,1.54015,1.09667,3.2788,78.68,-0.239,-0.0312,0.2078,1181.5555,0.169974,-403.107092,-403.098113,-403.097169,-403.141186,33.174,-1900.2509917051,-1912.3920358371,-1923.65393986,-1765.3967975691
gdb_94722,CC12CCC(O)C1CO2,2.72411,1.45475,1.22969,0.6535,76.99,-0.2471,0.0651,0.3122,1110.8874,0.182931,-424.229216,-424.220598,-424.219654,-424.261975,33.885,-1988.8132194021,-2002.0693470271,-2013.924247055,-1846.4879031121
gdb_99501,COC(=N)C(CN)C#N,2.48344,1.11622,0.814,3.7683,73.76,-0.2561,0.0105,0.2665,1402.1111,0.147212,-435.275175,-435.265002,-435.264058,-435.311106,35.196,-1708.516244264,-1718.129682144,-1728.205594157,-1587.5695320951
gdb_77469,CC1C2(C)OC(C)C12O,1.8972,1.50643,1.41371,1.9119,79.43,-0.221,0.074,0.295,1147.1104,0.179578,-424.193851,-424.183874,-424.18293,-424.227755,37.638,-1966.6213636171,-1979.024706511,-1990.879606539,-1825.014545132
gdb_87893,CC1CC11CC=CC1=O,2.6132,1.50288,1.12724,3.5066,82.76,-0.2352,-0.0403,0.1949,1134.7606,0.159734,-385.925329,-385.917077,-385.916133,-385.958076,31.817,-1935.139864596,-1946.8491825361,-1957.518090554,-1806.4340036421
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_114447,CCC1CC2C3OC2C13,4.39768,1.0913,1.01252,2.1847,81.32,-0.2248,0.075,0.2999,1253.9712,0.183845,-387.038009,-387.030229,-387.029284,-387.070368,31.131,-2005.5049588021,-2019.2875664781,-2031.141838997,-1863.184662584
gdb_124298,CC(=O)Cc1cnn[nH]1,4.8806,0.97062,0.82931,6.48,70.93,-0.2488,-0.0408,0.208,1335.6674,0.124463,-434.091494,-434.083168,-434.082224,-434.125564,29.549,-1593.5973835491,-1602.592725064,-1611.482645067,-1484.853838903
gdb_39225,C1C2CCC3OC13C=C2,2.46141,2.1959,1.5579,2.1438,77.54,-0.2222,0.0082,0.2303,911.6772,0.162368,-385.853762,-385.847207,-385.846262,-385.884116,28.549,-1890.2309279931,-1903.0051287061,-1913.673409215,-1760.0234380021
gdb_121435,CCCN=C(C#N)NC,2.25772,0.92667,0.68954,2.8807,86.73,-0.2389,-0.0363,0.2026,1679.5455,0.169322,-399.348228,-399.337275,-399.33633,-399.385345,37.513,-1890.69089209,-1901.592605947,-1912.853882461,-1757.373467495
gdb_70005,OC12CC1C1OCC2O1,3.05819,1.74223,1.61571,2.4375,65.5,-0.257,0.0713,0.3284,888.1676,0.137737,-458.931461,-458.924797,-458.923853,-458.962069,27.96,-1665.9786641721,-1676.906105898,-1686.389021906,-1548.789475895
gdb_63343,CC1(N)CC(=O)NC1=O,2.58127,1.4425,1.15499,2.45,69.3,-0.2497,-0.0208,0.2289,1093.3276,0.136714,-455.227852,-455.219279,-455.218335,-455.261228,32.329,-1691.091574352,-1700.820473888,-1710.303389896,-1575.279140821
gdb_29260,OC1=COC(=N)NC1=N,3.22147,1.44296,0.99657,2.3931,70.32,-0.2249,-0.0276,0.1973,1093.5723,0.102355,-470.027276,-470.019584,-470.018639,-470.059602,29.268,-1416.966777738,-1424.582226962,-1432.285527446,-1320.243795496
gdb_46496,O=C1OCC2(CN2)C=C1,4.14485,1.22019,1.04936,4.8046,73.13,-0.2654,-0.0517,0.2137,1117.9745,0.125855,-437.896461,-437.889089,-437.888145,-437.92849,28.335,-1632.0875305911,-1641.682143201,-1650.572063204,-1522.4234302421
gdb_68562,OC12CC(C=C1)C2C#C,2.52181,1.64807,1.37323,1.7473,78.29,-0.2338,0.002,0.2358,1000.9724,0.134851,-384.616448,-384.608517,-384.607573,-384.648416,31.881,-1741.656877081,-1751.790519922,-1761.27343593,-1625.8331483881
gdb_62173,OC(CNC=O)CC=O,5.13186,0.61937,0.57751,1.4717,71.47,-0.2558,-0.0314,0.2244,1827.9659,0.14509,-476.251986,-476.241793,-476.240849,-476.289023,34.738,-1718.164195139,-1727.765082839,-1737.840994852,-1598.015674418
gdb_128491,Cc1c(c(no1)N)OC,2.03496,1.80023,1.01421,2.9276,72.31,-0.2299,0.0092,0.2391,1163.1559,0.135071,-455.131879,-455.122601,-455.121657,-455.166015,33.177,-1630.8676530951,-1640.154158786,-1649.6370747941,-1515.5321264041
gdb_109774,COC1C(O)C1C(C)C,1.9478,1.36467,0.96343,2.3953,82.47,-0.2332,0.0651,0.2983,1353.6797,0.203028,-425.39814,-425.387302,-425.386358,-425.434007,39.563,-2094.4719298041,-2108.112092937,-2121.152984975,-1940.725949714
gdb_11244,CC1=NCC(O1)C=O,3.62733,1.74085,1.39428,2.2307,62.85,-0.2484,-0.0325,0.216,906.55,0.118044,-399.828991,-399.821299,-399.820355,-399.86168,26.827,-1493.597549309,-1502.102178786,-1510.399730293,-1393.474723305
gdb_45466,N=C1OC2COC2C=C1,3.47693,1.49133,1.19788,2.4287,72.79,-0.2566,-0.0487,0.2079,1014.9084,0.126609,-437.875014,-437.867983,-437.867039,-437.906857,27.076,-1618.6293450681,-1628.437938247,-1637.32785825,-1508.848528045
gdb_70585,OC12CC1CCC1NC21,2.42051,1.79122,1.29316,1.2417,77.57,-0.2329,0.0699,0.3028,1038.0423,0.173374,-403.118018,-403.110402,-403.109458,-403.149498,31.801,-1907.1071550391,-1920.1034939381,-1931.365397961,-1770.6126523771
gdb_133441,FC1=NOC(=N)C(F)=N1,3.13779,1.47298,1.00242,0.5517,54.49,-0.2764,-0.1067,0.1697,1005.1538,0.052432,-553.959825,-553.953099,-553.952155,-553.991609,24.397,-1045.1877755261,-1049.854559959,-1055.186503932,-974.78503078
gdb_61612,CC(OC1CC1C)C#N,2.95808,0.96443,0.82151,3.4056,80.49,-0.2672,0.02,0.2871,1465.7122,0.168672,-403.143717,-403.133676,-403.132732,-403.179402,36.015,-1923.23350883,-1934.708138404,-1945.970042427,-1789.377681513
gdb_43682,O=C1CC(CC=C1)C#C,2.28208,1.52044,1.21944,3.5926,79.8,-0.2387,-0.0509,0.1879,1085.4395,0.135934,-384.693389,-384.685246,-384.684302,-384.726246,31.159,-1789.9380470501,-1799.938657983,-1809.421573991,-1674.672173858
gdb_18516,CC#CC1CC2OC12,5.47267,1.11011,1.04179,1.5695,73.8,-0.2365,0.0503,0.2868,1168.7999,0.1292,-346.537481,-346.529446,-346.528502,-346.571761,28.317,-1595.9524248261,-1605.1316264781,-1614.02217399,-1490.706615346
gdb_48859,O=CC12CC3=NCC1N23,4.33545,1.39308,1.20086,2.1859,72.38,-0.248,-0.0598,0.1883,993.6232,0.112506,-416.710365,-416.703429,-416.702485,-416.741766,26.707,-1503.3822971461,-1512.361950936,-1520.658874934,-1399.9575187841
gdb_112982,OCC1CC(O1)C1CC1,4.66064,0.79727,0.72746,2.7651,79.82,-0.2452,0.0728,0.318,1594.0712,0.182579,-424.192612,-424.1835,-424.182556,-424.227436,33.933,-1965.8438799661,-1978.790018145,-1990.644918173,-1824.8143697611
gdb_30801,Cc1c([nH]c(n1)C)CO,2.21216,1.37366,0.87671,3.5317,81.19,-0.2003,0.0326,0.2329,1339.4135,0.158849,-419.258944,-419.249062,-419.248118,-419.294387,34.883,-1846.935317029,-1857.6205402811,-1868.289448299,-1719.305006501
gdb_105922,CCC12C3C4C(CC14)N23,3.22246,1.60998,1.38974,1.6259,81.08,-0.2221,0.0795,0.3016,1015.9449,0.172291,-365.933376,-365.925991,-365.925047,-365.965226,29.936,-1927.9184910241,-1941.0604120111,-1952.322316034,-1791.912190364
gdb_41134,C1OC23CN4C2C=CC134,2.99485,2.24825,1.70398,0.5173,73.02,-0.2173,-0.0263,0.191,818.5226,0.124785,-400.568113,-400.56188,-400.560936,-400.598193,26.561,-1562.722058222,-1573.032031092,-1581.921951095,-1452.090966504
gdb_74617,CC1=CC2C3N2CC13C,2.56127,1.89519,1.38028,1.9884,83.28,-0.2164,0.0117,0.2281,1010.6523,0.17139,-365.977943,-365.970003,-365.969059,-366.009725,32.12,-1955.884684627,-1968.6783381191,-1979.940242142,-1819.8357133551
gdb_65300,OC1(CC11CCN1)C#N,2.57038,1.42908,1.17803,3.3426,74.16,-0.23,0.0093,0.2393,1094.0902,0.135483,-417.972664,-417.964114,-417.96317,-418.005787,32.199,-1667.6346604231,-1677.378620175,-1686.861536183,-1551.919490787
gdb_122433,CC1(C)CC1CCCO,4.29489,0.58337,0.55979,1.3936,90.74,-0.2564,0.081,0.3373,2088.9896,0.226639,-389.484279,-389.472943,-389.471999,-389.521306,41.245,-2284.8581604041,-2299.9635570521,-2314.1904411,-2118.7251526541
gdb_47231,O=C1NCC=CC2CC12,2.38765,1.76742,1.21664,3.6491,77.6,-0.2342,-0.0021,0.232,1046.3127,0.150645,-401.969711,-401.962035,-401.961091,-402.00193,30.102,-1814.38579769,-1825.567380561,-1835.643292574,-1691.7259859511
gdb_6294,CC(O)CC(C)C=O,3.53233,1.02297,0.96251,3.3542,72.08,-0.2455,-0.0173,0.2283,1307.3047,0.173509,-386.156534,-386.146449,-386.145504,-386.192257,35.434,-1847.0526612121,-1858.499052881,-1869.760956904,-1715.714400003
gdb_60486,CC(C)CCCCC=O,5.46249,0.44349,0.42509,2.866,91.74,-0.2474,-0.0185,0.2289,2590.3881,0.225942,-389.517425,-389.505789,-389.504845,-389.555842,40.809,-2305.6575737181,-2320.5747176661,-2334.801601714,-2140.3968034781
gdb_24074,c1c(ocn1)NCC#N,7.45397,0.77133,0.71432,1.8795,69.8,-0.2229,-0.003,0.2199,1460.4931,0.102422,-432.890957,-432.883043,-432.882099,-432.92498,27.631,-1468.10123113,-1475.578000865,-1483.281928858,-1372.699155333
gdb_44641,O=C1NC2C3CCC3C12,2.91347,1.66791,1.48667,3.6252,74.29,-0.2434,0.0271,0.2705,951.0414,0.150029,-401.933699,-401.926694,-401.92575,-401.965146,28.339,-1791.787943582,-1803.390584992,-1813.466497005,-1668.643694895
gdb_9340,CCC(=O)OCCO,5.30389,0.91171,0.81601,1.7601,65.43,-0.2726,0.0118,0.2844,1412.4566,0.15159,-422.113795,-422.104185,-422.10324,-422.149942,32.581,-1683.900321212,-1693.867046659,-1703.9429586721,-1565.943061919
gdb_19568,C1CC11C2CCC1O2,3.84979,1.99178,1.83557,1.6763,71.01,-0.2406,0.0884,0.329,813.4276,0.155772,-347.763752,-347.757298,-347.756354,-347.793995,26.496,-1737.5968938511,-1749.5452927201,-1759.621832242,-1616.4468687661
gdb_119038,CCC1(CCO)CC1O,2.39703,0.97098,0.79146,1.331,81.87,-0.2426,0.0615,0.3041,1529.1172,0.203491,-425.404968,-425.394074,-425.39313,-425.441172,39.9,-2098.7565612561,-2112.3615838851,-2125.402475923,-1945.2220516991
gdb_87369,CC1NC(=O)C11CC1O,2.0779,1.58512,1.11036,3.3598,73.76,-0.2422,0.031,0.2732,1142.3892,0.146339,-439.089855,-439.080747,-439.079803,-439.123623,33.776,-1753.101386223,-1763.383748697,-1773.45966071,-1631.157562253
gdb_127487,Cn1c(nn(c1=O)C)N,2.53618,1.66635,1.02053,3.6537,72.29,-0.1968,0.0432,0.24,1138.4495,0.136998,-451.375383,-451.366128,-451.365184,-451.409348,32.792,-1622.793494792,-1632.093805681,-1641.576721689,-1506.990473896
gdb_73230,CC12OCC1COC2=O,2.22302,1.97299,1.4227,4.9908,67.32,-0.25,-0.0031,0.2469,967.1744,0.136375,-458.988968,-458.981114,-458.98017,-459.021463,29.334,-1702.0648242351,-1712.2455302511,-1721.728446259,-1586.059745441
gdb_29909,Cc1c(ccn1C)C#C,3.26339,1.28456,0.9325,3.1338,90.44,-0.1945,0.0204,0.215,1242.7974,0.146591,-364.829355,-364.81998,-364.819035,-364.863548,34.351,-1862.986997249,-1873.103069838,-1883.178354342,-1741.821911948
gdb_127193,CN1C(=N)NN=C1C#N,3.42628,1.38257,0.99119,2.9002,73.29,-0.2191,-0.0534,0.1657,1102.5074,0.102139,-429.067104,-429.058614,-429.057669,-429.101068,29.568,-1417.759949114,-1424.874646156,-1432.57794664,-1321.96066012
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_109289,C1C=C(NC(=O)N1)CO,2.66971,1.30065,0.91203,4.1455,71.99,-0.214,0.006,0.22,1239.0624,0.138055,-455.195857,-455.187287,-455.186343,-455.229709,31.507,-1671.0144238971,-1680.7452059601,-1690.2281219681,-1555.50068465
gdb_62162,CC(CNC=O)OC=O,2.00142,1.12468,0.8376,2.5064,70.41,-0.2646,0.0047,0.2693,1398.7566,0.145336,-476.275393,-476.265171,-476.264227,-476.313071,34.416,-1732.8522983021,-1742.434988241,-1752.5109002541,-1613.10601085
gdb_8022,CC12COC1C(=N)O2,3.40415,2.13917,1.59512,3.5145,62.67,-0.2595,0.0036,0.2631,819.7325,0.118617,-399.771385,-399.764411,-399.763467,-399.802424,26.34,-1457.4492658551,-1466.404446794,-1474.701998301,-1356.291050001
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_4934,COc1cc(oc1)N,6.97724,1.26371,1.0786,1.2038,64.82,-0.1794,0.0478,0.2272,1056.9434,0.119022,-399.809082,-399.801289,-399.800344,-399.841018,28.688,-1481.104472628,-1489.5457236961,-1497.842647694,-1380.509132347
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_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_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_123893,c1nc2n(n1)CCC=C2,3.71488,1.67082,1.18459,3.6733,77.5,-0.2307,-0.0376,0.1931,990.3482,0.12942,-396.978338,-396.971861,-396.970916,-397.00921,25.44,-1659.266827908,-1669.423061073,-1678.312353567,-1548.772533152
gdb_3690,Cc1ncnnn1,6.30421,2.81737,1.97085,3.0693,53.18,-0.2533,-0.092,0.1613,607.568,0.078692,-335.598739,-335.592751,-335.591807,-335.629295,20.236,-1080.499589483,-1086.518028302,-1092.444223298,-1007.809574432
gdb_60974,CC(C=O)C1CC1(C)O,2.25299,1.17089,0.92628,2.9198,79.9,-0.2422,-0.0181,0.2241,1354.2222,0.178624,-424.224734,-424.214189,-424.213245,-424.26075,38.327,-1986.0007240641,-1998.047641846,-2009.902541874,-1845.719204587
gdb_17354,CC1OC1C1CC1O,4.33494,1.25577,1.07617,3.0897,69.01,-0.2496,0.0751,0.3248,1124.8295,0.152173,-384.899539,-384.891059,-384.890115,-384.932897,31.214,-1686.1286056711,-1696.805043797,-1706.881583319,-1566.677247449
gdb_129964,C1CC1c2nc([nH]n2)N,5.54931,0.97081,0.88483,3.1336,75.84,-0.2133,0.0294,0.2428,1314.7368,0.138781,-414.207786,-414.199638,-414.198694,-414.241156,30.625,-1654.300721682,-1664.296312543,-1673.779228551,-1538.380356603
gdb_16761,OCC1=NC2CC2N1,5.51142,1.47558,1.27316,3.7813,65.37,-0.2269,0.0214,0.2483,948.8368,0.131893,-379.911906,-379.904724,-379.90378,-379.943311,27.41,-1533.356519549,-1543.06973136,-1551.960278872,-1425.690407856
gdb_40080,C1OC11CC2COC2C1,3.30072,1.36796,1.30074,1.626,73.57,-0.2472,0.0689,0.3161,1047.6729,0.160733,-423.00027,-422.992887,-422.991943,-423.032323,29.19,-1845.4901638021,-1857.7441595541,-1868.413067572,-1716.0927879301
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_52551,CC#CC(=O)NC(C)C,3.55758,0.68609,0.632,3.8612,88.51,-0.244,-0.0123,0.2317,1876.9528,0.167774,-403.167917,-403.156578,-403.155634,-403.207261,38.538,-1938.41922663,-1949.0793495221,-1960.341253545,-1806.8594547441
gdb_61818,CC1(CO1)C(O)CC=O,3.33707,0.93422,0.79856,3.2385,72.29,-0.2449,-0.0212,0.2237,1428.0636,0.156016,-460.150698,-460.140943,-460.139999,-460.186143,35.192,-1803.2092348911,-1813.9741517861,-1824.643059804,-1675.6843458751
gdb_112301,CCC1OC(=O)C2NC12,2.81008,1.36929,1.02594,4.9921,72.24,-0.2505,0.0014,0.2519,1182.6539,0.148539,-439.10564,-439.097519,-439.096575,-439.138608,30.6,-1763.0066157881,-1773.908329645,-1783.984241658,-1640.560784618
gdb_115468,COC1CCC(C=O)=C1,4.11453,0.86948,0.74523,3.3662,82.22,-0.2499,-0.0595,0.1904,1508.8246,0.15837,-423.042854,-423.03373,-423.032786,-423.07746,32.61,-1872.212007058,-1883.3735096411,-1894.042417659,-1744.4166616631
gdb_104138,COC1(C)COC(=N)O1,2.71561,1.35958,1.19824,3.744,69.53,-0.2533,0.0555,0.3088,1121.8381,0.146633,-476.245563,-476.236663,-476.235719,-476.279337,32.651,-1714.1337048321,-1724.5459616691,-1734.6218736821,-1591.937622244
gdb_94687,CC1OCC2(O)CC12C,2.42731,1.61455,1.19266,1.5745,78.32,-0.2411,0.0659,0.307,1119.7522,0.18135,-424.226597,-424.2174,-424.216456,-424.259683,35.774,-1987.1697733311,-2000.062573245,-2011.917473273,-1845.0496524841
gdb_58399,CC(O)C(NC=O)C#N,2.21759,1.12709,0.9543,3.3777,70.53,-0.2719,0.0038,0.2757,1300.412,0.134372,-455.181982,-455.172129,-455.171184,-455.217561,34.514,-1662.3077365221,-1671.2334245381,-1680.715713037,-1547.877705318
gdb_19762,C1C2C3OC1C=CC23,3.2063,2.98124,2.48393,1.3462,66.9,-0.2248,0.0152,0.24,663.2166,0.134368,-346.605677,-346.600396,-346.599452,-346.634588,23.065,-1638.7460285901,-1649.653390028,-1658.54393754,-1530.131123289
gdb_106354,CCC12CC(C1)C(=O)O2,3.09695,1.34381,1.1514,4.3935,75.26,-0.2602,0.0162,0.2763,1132.0025,0.16004,-423.056944,-423.049003,-423.048059,-423.089441,31.027,-1881.0536088681,-1892.9574545981,-1903.6263626161,-1751.9348469921
gdb_65540,NC1(CC2CC1N2)C#N,2.86576,1.56195,1.32824,4.4104,75.31,-0.2484,0.0317,0.2801,1005.8803,0.151044,-398.107498,-398.099998,-398.099054,-398.139119,30.283,-1739.9732704341,-1751.2646673801,-1761.340579393,-1616.578018147
gdb_93021,CC1CC=CC2CC12O,2.20932,1.82472,1.19736,1.4141,83.13,-0.2228,0.0204,0.2432,1103.6775,0.183197,-387.095564,-387.087045,-387.086101,-387.127954,34.453,-2041.6212392971,-2054.9401178221,-2066.79501785,-1899.3203958581
gdb_92822,OC1CC=C2CC=CC12,2.85446,1.66188,1.23383,1.6293,81.95,-0.2342,0.0188,0.253,1043.3136,0.16136,-385.906025,-385.898559,-385.897615,-385.937678,30.306,-1923.02643086,-1935.228970874,-1945.897878892,-1793.6340750601
gdb_114432,COC1CC2C3CC1C23,3.70203,1.29203,1.15324,1.0679,81.37,-0.2438,0.0857,0.3295,1146.3305,0.184538,-387.060417,-387.052622,-387.051678,-387.092725,31.066,-2019.566180474,-2033.339375515,-2045.194275543,-1877.213881297
gdb_109826,OCC1C(O)C1CC#C,3.67524,0.86361,0.81754,3.0598,77.81,-0.2546,0.0461,0.3007,1449.0298,0.157558,-422.962725,-422.953058,-422.952114,-422.997704,35.934,-1821.930338397,-1832.7511035931,-1843.420011611,-1694.3690538591
gdb_30570,CCC#Cc1ccc[nH]1,6.4059,0.66312,0.60542,1.7207,96.27,-0.1903,0.0096,0.1999,1839.9516,0.148797,-364.836374,-364.827415,-364.82647,-364.87162,32.523,-1867.39148292,-1877.7685992531,-1887.843883757,-1746.8871645961
gdb_47503,C1CC12CNCC(=O)O2,2.75104,1.5,1.10113,3.7646,72.55,-0.2286,0.0115,0.2401,1111.0128,0.149078,-439.098454,-439.090602,-439.089658,-439.131065,30.44,-1758.497336114,-1769.567849892,-1779.643761905,-1635.827484231
gdb_102058,CC(C#C)C(CO)C=O,2.19115,1.21477,0.82392,3.0087,77.88,-0.2489,-0.0226,0.2263,1378.8512,0.154734,-422.992605,-422.98176,-422.980816,-423.02942,37.828,-1840.6803073171,-1850.7618669111,-1861.430774929,-1714.2711293031
gdb_97588,CCC#CC(C)N1CC1,2.46754,0.88946,0.75967,1.5992,91.69,-0.2309,0.0483,0.2792,1644.0603,0.192383,-367.160997,-367.150403,-367.149458,-367.198043,37.853,-2070.4100971991,-2083.3154472931,-2095.762715817,-1924.2933715311
gdb_8104,OC1C2C(=O)CC12O,2.99275,2.00958,1.52223,3.3471,58.5,-0.2419,-0.0114,0.2304,833.5555,0.105082,-419.652073,-419.644497,-419.643553,-419.683775,28.262,-1394.850850542,-1402.539718319,-1410.244273821,-1300.846237288
gdb_57530,CC(C)(C)CC1CCO1,3.14619,0.91987,0.87199,1.6162,89.38,-0.2415,0.0735,0.315,1518.964,0.227048,-389.485145,-389.474529,-389.473585,-389.52127,39.678,-2285.4015831981,-2300.9587863261,-2315.185670374,-2118.7025623301
gdb_125568,Cc1cc([nH]n1)C(=O)N,4.45759,1.0203,0.84572,2.7562,74.79,-0.2506,-0.0316,0.2189,1321.6707,0.125905,-434.130176,-434.121649,-434.120705,-434.163791,31.132,-1617.870686687,-1626.739898893,-1635.629818896,-1508.841625446
gdb_76639,CC1C(C)N1C1COC1,2.82348,1.12088,0.93025,2.9832,82.68,-0.2217,0.0712,0.2928,1349.5741,0.19276,-404.29304,-404.283109,-404.282164,-404.32906,35.574,-2016.5924153231,-2029.9131763751,-2042.360444899,-1869.5758417491
gdb_124543,CC(C)c1c(c[nH]n1)O,2.48855,1.29908,1.04832,0.5272,77.91,-0.2079,0.025,0.233,1227.7356,0.15925,-419.230993,-419.22151,-419.220566,-419.266522,34.758,-1829.39581297,-1840.3314123131,-1851.0003203311,-1701.8194682161
gdb_6411,CC(C)OC(C)CO,2.93233,1.29372,1.04475,2.2924,75.16,-0.2467,0.0695,0.3162,1238.6475,0.197446,-387.343309,-387.333031,-387.332087,-387.378637,37.211,-1963.913034773,-1977.015422693,-1989.463946235,-1818.955945737
gdb_13331,O=CCC1CN=CO1,6.1652,1.15814,1.03455,1.1066,62.01,-0.2532,-0.0311,0.2222,1078.6451,0.11888,-399.819369,-399.811821,-399.810877,-399.852785,25.863,-1487.5596577111,-1496.154648484,-1504.452199991,-1387.89303075
gdb_47478,O=C1OCOC1CC#C,3.37619,1.11796,0.87175,2.4367,67.03,-0.2712,-0.0068,0.2644,1254.5539,0.111477,-457.762328,-457.754029,-457.753085,-457.79605,29.666,-1560.1888043891,-1568.3131634121,-1576.61008741,-1458.32464091
gdb_68330,CC12CC(O1)C2NC=O,3.13311,1.11306,1.02391,2.3881,75.0,-0.2489,0.0263,0.2752,1228.9368,0.146836,-439.051452,-439.042982,-439.042038,-439.08503,31.73,-1729.0031580961,-1739.685871312,-1749.761783325,-1606.9401074161
gdb_60988,CC(C=O)C1OC1C#C,2.17039,1.22885,0.92161,1.3405,75.31,-0.2524,-0.0308,0.2216,1291.5847,0.131712,-421.774765,-421.765076,-421.764132,-421.810514,34.118,-1704.3263666711,-1713.356221181,-1722.839137189,-1590.619225835
gdb_58360,CC(O)C(C=O)C1CN1,2.23573,1.35894,1.10405,3.3601,75.24,-0.2423,-0.0333,0.2091,1203.5353,0.169492,-440.260115,-440.250373,-440.249429,-440.294949,35.547,-1859.5984486491,-1871.2600759051,-1882.521979928,-1724.952587501
gdb_53941,CC(N)(C(N)=[NH2+])C([O-])=O,1.73329,1.20539,0.97148,2.2084,72.09,-0.1663,0.0331,0.1994,1327.973,0.14432,-472.453268,-472.44141,-472.440465,-472.492683,39.587,-1683.595351838,-1692.1508095441,-1702.226094048,-1564.578857353
gdb_64963,C1CC1C(=O)C2(CC2)O,3.38044,1.11265,0.96636,2.1959,78.11,-0.2376,-0.0165,0.2211,1277.6129,0.157978,-423.019021,-423.010041,-423.009097,-423.053287,33.944,-1857.2565850611,-1868.50844894,-1879.177356958,-1729.247886606
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_80963,CC1C2CC1(C)N2C=O,2.98275,1.26848,1.05567,4.3463,81.92,-0.2313,0.0165,0.2477,1209.9201,0.1697,-403.110796,-403.101831,-403.100886,-403.144188,33.877,-1902.5752850411,-1914.7251142991,-1925.986390813,-1767.2805795871
gdb_40010,C1OC11CC2CC1C=C2,3.26719,1.57069,1.48067,1.7346,78.34,-0.2344,0.0129,0.2474,967.5912,0.161983,-385.877455,-385.870702,-385.869757,-385.908304,28.594,-1905.09849873,-1917.748452661,-1928.41673317,-1775.201625694
gdb_62074,OC(CCC1CC1)C=O,4.99866,0.61343,0.572,2.176,80.93,-0.2684,-0.0364,0.232,1927.1319,0.18048,-424.223581,-424.213637,-424.212693,-424.259711,35.865,-1985.2772061871,-1997.7012568781,-2009.556156906,-1845.067222736
gdb_13250,C1CC(C1)CCC=O,7.26479,0.77903,0.74161,2.8629,76.88,-0.247,-0.0181,0.2288,1522.5524,0.176288,-349.007642,-348.998889,-348.997945,-349.042204,31.103,-1890.297443947,-1902.5803051131,-1913.842836645,-1758.486668461
gdb_111728,OCC1C2NCC12C#N,3.31979,1.17358,1.00448,3.0412,74.22,-0.25,0.0072,0.2572,1178.7382,0.137561,-417.963551,-417.955407,-417.954463,-417.996583,30.598,-1661.916170906,-1671.9148993121,-1681.39781532,-1546.143897951
gdb_72138,CC12CC3CC1CC2C3,2.42088,1.89762,1.70596,0.1579,87.47,-0.2643,0.0819,0.3462,982.8717,0.209932,-351.180742,-351.173569,-351.172625,-351.211553,31.385,-2231.4044337481,-2247.3456723841,-2260.386564422,-2074.997815498
gdb_29531,c1c(c2c(o1)CCO2)N,3.06725,1.61325,1.07466,1.1221,71.87,-0.1849,0.0296,0.2145,1071.3782,0.12656,-437.886489,-437.878842,-437.877898,-437.918679,28.997,-1625.830010843,-1635.252058478,-1644.141978481,-1516.266939443
gdb_26760,Cc1cc([nH]c1C)C#N,3.53214,1.0831,0.83755,5.1305,87.29,-0.2172,-0.0178,0.1994,1341.6623,0.136336,-380.943925,-380.934714,-380.93377,-380.978746,32.604,-1786.276532035,-1795.6063358471,-1805.089251855,-1671.8828963531
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_88932,CC1CC1NC(=N)C=O,3.89232,0.83025,0.72412,3.755,80.37,-0.2364,-0.0681,0.1683,1559.9358,0.157907,-419.203898,-419.194205,-419.193261,-419.239319,34.798,-1812.393456615,-1823.1972790681,-1833.8661870861,-1684.7493408891
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_17650,[NH3+]C(C1CN1)C([O-])=O,3.31011,1.5757,1.19465,4.1089,60.6,-0.2539,0.0113,0.2651,991.4672,0.131655,-417.056296,-417.04829,-417.047346,-417.089372,28.945,-1487.286691296,-1496.4822081821,-1505.3727556941,-1380.4131234701
gdb_16198,C1CC12C=CNC2=O,3.27831,2.406,1.55591,3.0499,67.57,-0.2079,-0.0029,0.2051,804.117,0.120341,-362.699741,-362.692968,-362.692023,-362.730465,26.325,-1549.167863822,-1558.2498015791,-1566.546725577,-1448.068006305
gdb_97233,CN=C1CN=COCO1,3.2714,1.28368,1.0219,2.5195,72.73,-0.2533,0.0037,0.257,1170.4489,0.136829,-455.146036,-455.137578,-455.136634,-455.180339,30.071,-1639.751298008,-1649.5523610791,-1659.035277087,-1524.52056532
gdb_50352,O=CC1CC2CCC2=C1,4.6288,0.9793,0.88515,3.4426,84.02,-0.2373,-0.0244,0.2129,1323.112,0.159779,-385.883468,-385.875482,-385.874538,-385.916606,30.525,-1908.871710347,-1920.7479456811,-1931.416853699,-1780.4112054121
gdb_108787,CC1(COC(=N1)CO)C,2.87686,1.12895,0.99432,3.0763,76.44,-0.2546,0.0217,0.2763,1295.4509,0.169726,-440.311963,-440.302282,-440.301338,-440.346986,35.296,-1892.1335352811,-1903.833440586,-1915.095344609,-1757.6062733341
gdb_91507,CC(=O)C12CC1CC2O,2.50077,1.44381,1.10963,3.7057,76.91,-0.2361,-0.0106,0.2255,1149.2263,0.15766,-423.020076,-423.010992,-423.010048,-423.054088,33.914,-1857.9186070561,-1869.105209999,-1879.774118017,-1729.7505213151
gdb_101421,COC(C)C1OCC1=O,2.35243,1.31795,1.06402,1.8047,72.73,-0.2513,-0.0245,0.2268,1221.8215,0.156019,-460.146646,-460.136909,-460.135965,-460.181907,34.298,-1800.6665684231,-1811.44278048,-1822.111688498,-1673.0262177511
gdb_85632,CC1CC(=CC1O)C#N,3.35578,1.0546,0.87482,3.1341,80.91,-0.2722,-0.0535,0.2188,1317.9163,0.148052,-401.981256,-401.972445,-401.9715,-402.014835,32.836,-1821.630389095,-1832.0997492511,-1842.175033755,-1699.8239895961
gdb_16623,CC1C2OC2C=C1C,3.15565,2.1557,1.47458,1.9838,72.62,-0.2338,0.0071,0.2409,893.6475,0.153614,-347.80222,-347.79461,-347.793666,-347.833718,29.298,-1761.735910063,-1772.958908528,-1783.03544805,-1641.373408773
gdb_102278,CCC(NC(N)=O)C=O,1.84034,1.32596,0.87189,1.9392,73.58,-0.2521,-0.0333,0.2187,1361.1981,0.157882,-456.401616,-456.391439,-456.390495,-456.437442,36.247,-1799.787428314,-1810.286908902,-1820.95581692,-1672.141430061
gdb_57053,CC(C#N)C1NCC1O,2.37597,1.39491,0.97105,3.523,75.66,-0.237,0.0323,0.2693,1227.8123,0.159303,-419.198219,-419.188834,-419.18789,-419.232813,34.264,-1808.829833004,-1819.826928229,-1830.495836247,-1680.6667673351
gdb_82630,CC12C(O)C3CN1C23C,2.40055,1.72333,1.34158,2.8066,79.23,-0.2284,0.0717,0.3001,1055.6623,0.170142,-403.095162,-403.086342,-403.085398,-403.127926,34.054,-1892.7648093351,-1905.005627398,-1916.267531421,-1757.076028229
gdb_121284,CCCC1CCC=C1C,2.68599,0.94169,0.73409,0.2418,95.96,-0.2233,0.0363,0.2596,1658.4623,0.229217,-352.388135,-352.377974,-352.37703,-352.423384,38.173,-2361.202787871,-2377.0461351031,-2391.273019151,-2194.2100927911
gdb_27415,Cc1cc(=O)ncnc1,2.53903,1.66498,1.10237,4.8662,76.13,-0.2525,-0.0884,0.1641,1072.064,0.113213,-416.8415,-416.833752,-416.832808,-416.873882,28.496,-1585.670689861,-1594.140806343,-1602.4377303411,-1482.861497828
gdb_12679,CC1OCC(=O)C1C,2.6208,2.19791,1.44223,1.9277,67.09,-0.2417,-0.0226,0.2191,915.1258,0.152926,-384.970477,-384.962324,-384.961379,-385.002895,30.292,-1730.6428391131,-1741.524472682,-1751.600384695,-1610.601622431
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_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_90110,CC1CC23OC(C=C2)C13,3.05372,1.67142,1.4735,2.1389,79.87,-0.2259,-0.0095,0.2165,971.2251,0.15911,-385.7521,-385.744769,-385.743825,-385.783244,30.681,-1826.437108035,-1838.7243617641,-1849.393269782,-1696.7253501541
gdb_31428,COC1=NC(=N)OC=C1,3.05811,1.40464,0.96839,3.6886,73.36,-0.2294,-0.0453,0.1841,1153.6284,0.113416,-453.978752,-453.970919,-453.969974,-454.011509,28.736,-1535.121702366,-1543.537853074,-1551.834149563,-1432.291802536
gdb_103409,CC1(CO)C2NC2C1O,2.49517,1.37069,1.24835,3.0002,74.01,-0.24,0.0683,0.3083,1116.8539,0.170325,-440.231248,-440.222094,-440.22115,-440.264711,35.195,-1841.484146346,-1853.514748894,-1864.776652917,-1705.977970359
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_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_124568,CC(C)Cc1cc[nH]n1,3.96714,0.90077,0.83856,1.9907,84.84,-0.2378,0.0242,0.2621,1468.6726,0.183648,-383.306742,-383.297437,-383.296493,-383.341861,34.567,-2013.26222506,-2026.0872540021,-2037.94215403,-1872.3136635161
gdb_54652,C1C(=CNC1=O)C(=O)N,4.32118,1.01803,0.82834,1.0183,71.28,-0.2289,-0.0372,0.1917,1284.7159,0.113372,-454.031053,-454.02274,-454.021796,-454.06427,30.653,-1567.941050575,-1576.055996963,-1584.352920961,-1465.3998048851
gdb_117236,CCOC(=O)C1CN1C,4.09253,0.8119,0.77716,1.4005,78.9,-0.2311,0.0014,0.2326,1580.4154,0.169094,-440.29104,-440.281074,-440.28013,-440.326907,35.245,-1879.0041644741,-1890.525229714,-1901.787133737,-1745.006520123
gdb_29549,c1c2c(co1)C(=NC2)N,3.35329,1.59347,1.08844,1.7627,73.68,-0.218,-0.0108,0.2072,1033.1258,0.116284,-416.843486,-416.836699,-416.835755,-416.874437,27.153,-1586.916922735,-1595.990075366,-1604.286999364,-1483.209765323
gdb_117217,CCCC(=O)C1CC1C,3.80276,0.73473,0.70862,2.3991,88.2,-0.2383,-0.0078,0.2305,1764.4842,0.203707,-388.314753,-388.304167,-388.303223,-388.351369,38.265,-2178.821689584,-2192.6206124941,-2205.661504532,-2025.801737407
gdb_11160,C#CC1=CC(=O)NC1,6.43302,1.30226,1.09041,4.132,71.61,-0.2486,-0.0578,0.1909,1001.2701,0.09565,-361.481296,-361.47407,-361.473125,-361.512925,26.454,-1412.434280231,-1419.454850923,-1426.565782911,-1325.273280131
gdb_14369,C1C2OC11COCC21,4.22639,2.14875,1.88435,1.3873,64.11,-0.2446,0.0663,0.3109,742.6508,0.131929,-383.63294,-383.626897,-383.625953,-383.663029,24.332,-1519.1779536941,-1529.606525765,-1538.497073277,-1411.046230323
gdb_87351,CC1CC1(NC=O)C=O,1.95503,1.4782,1.02971,4.536,74.5,-0.2491,-0.0286,0.2205,1210.7891,0.145271,-439.111625,-439.102001,-439.101056,-439.146832,34.104,-1766.762257153,-1776.720824983,-1786.7961094871,-1645.7214186341
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_11681,N=C1OC2(CC12)C#C,5.08718,1.55446,1.35691,2.5434,68.31,-0.2566,-0.0059,0.2507,885.7712,0.094402,-361.395436,-361.38861,-361.387666,-361.426337,26.212,-1358.556357491,-1365.827931783,-1372.93949128,-1270.938530839
gdb_15936,O=CC12CNC1CO2,3.487,2.00191,1.5704,2.0881,62.0,-0.2367,-0.0444,0.1923,821.2301,0.118749,-399.750123,-399.743124,-399.74218,-399.781545,25.799,-1444.107169497,-1453.0466627111,-1461.344214218,-1343.18928959
gdb_10189,CCOC(CC)C#N,2.11359,1.57357,0.95693,3.4203,73.08,-0.2825,0.0212,0.3036,1251.2589,0.163326,-365.078194,-365.068447,-365.067502,-365.113279,33.655,-1785.9652875711,-1796.735224538,-1807.404132556,-1660.860073259
gdb_21852,C#Cc1c(nn[nH]1)O,3.7828,1.9424,1.2834,2.3667,63.46,-0.229,-0.0345,0.1945,849.356,0.072822,-393.546675,-393.540021,-393.539077,-393.577437,24.777,-1156.251848454,-1161.852993788,-1167.778561275,-1081.301545985
gdb_24346,c1c2c(c[nH]1)CCCC2,3.32181,1.46577,1.06102,1.5404,85.27,-0.1924,0.048,0.2404,1142.931,0.175626,-366.074954,-366.067556,-366.066612,-366.106535,30.385,-2016.759960226,-2029.8937235961,-2041.155627619,-1880.5848596451
gdb_129180,N=C1NCC2=C1C=NO2,3.38255,1.63323,1.1104,3.9532,70.58,-0.2392,-0.0248,0.2144,1001.9621,0.104122,-432.86247,-432.855809,-432.854865,-432.893508,25.75,-1450.225382247,-1458.4884207591,-1466.192348752,-1352.950192085
gdb_8446,CC12CC(C1)C(=O)C2,4.13178,1.77327,1.55827,3.1833,71.75,-0.2318,-0.0032,0.2286,876.2447,0.154909,-347.823449,-347.816499,-347.815555,-347.854176,27.992,-1775.057298624,-1786.6944530291,-1796.770992551,-1654.2109878951
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_27493,NC1=CC(=N)NC(=N)O1,2.10284,1.86843,0.99013,3.6258,75.71,-0.217,-0.0042,0.2128,1120.3458,0.114885,-450.171187,-450.163289,-450.162345,-450.203641,30.478,-1495.001286942,-1503.376022056,-1511.672946054,-1391.621061719
gdb_125768,CC1=NOC(N)=NC1=N,3.24351,1.45293,1.00998,3.1369,73.59,-0.2413,-0.0431,0.1981,1117.3441,0.11302,-450.132796,-450.124574,-450.12363,-450.165556,30.755,-1470.910588923,-1479.082011121,-1487.378935119,-1367.722381454
gdb_36490,N#CCC1CCC2OC12,4.02103,1.03071,0.89751,3.8853,75.02,-0.2745,0.0359,0.3104,1275.8662,0.149145,-401.963513,-401.955553,-401.954609,-401.996617,29.945,-1810.496496908,-1821.4998672231,-1831.575779236,-1688.3920306341
gdb_130531,O1N=NC2=CN=CC2=N1,3.73136,1.73389,1.1838,1.2998,73.61,-0.2599,-0.1185,0.1414,905.3524,0.065737,-447.635834,-447.629364,-447.628419,-447.66669,24.016,-1159.747701093,-1165.464308083,-1171.388620552,-1082.106640032
gdb_64928,CC1(CC1)C#CC1CN1,4.1387,0.70572,0.661,1.9402,92.22,-0.2272,0.038,0.2651,1769.2966,0.170426,-365.947948,-365.938389,-365.937445,-365.983787,34.984,-1937.0625521721,-1948.8402685931,-1960.102172616,-1803.5593849131
gdb_34246,N#CC12OC3CC1NC23,3.39366,1.62364,1.40316,5.46,69.4,-0.2588,-0.0053,0.2535,919.4103,0.115173,-416.758115,-416.751766,-416.750822,-416.788827,25.672,-1533.345851896,-1542.693853469,-1550.990777467,-1429.488719833
gdb_93955,CC1COC(O1)C1CC1,4.08253,1.06245,0.99871,1.0917,78.34,-0.2477,0.0872,0.3349,1293.0496,0.182695,-424.219423,-424.210482,-424.209538,-424.25406,33.192,-1982.6680237651,-1995.721465983,-2007.576366011,-1841.521169377
gdb_114205,CCC1CC2(CO2)C1O,2.76342,1.18583,1.02299,1.9217,78.73,-0.2542,0.0664,0.3206,1278.5187,0.181324,-424.196288,-424.187012,-424.186067,-424.230383,35.222,-1968.1506030501,-1980.9938297531,-1992.848102272,-1826.6636387841
gdb_63167,CC1(C)C2COCC12O,2.30726,1.6395,1.30311,1.4184,78.38,-0.2415,0.0691,0.3105,1089.0525,0.181747,-424.217902,-424.208768,-424.207824,-424.250783,35.597,-1981.7135825761,-1994.6459155571,-2006.5008155851,-1839.4648223841
gdb_76317,OC1C(O)C(C#C)C1O,1.87177,1.86552,1.29481,3.3088,69.61,-0.2414,0.0335,0.2749,1037.3035,0.133905,-458.903503,-458.89445,-458.893505,-458.93699,34.463,-1648.4347675501,-1657.863090275,-1667.345378774,-1533.052177684
gdb_26219,CC(C)c1ccc([nH]1)N,3.65842,0.9946,0.84049,1.4186,87.2,-0.1763,0.0539,0.2301,1438.6394,0.183228,-383.313721,-383.303899,-383.302955,-383.348642,36.77,-2017.641610371,-2030.1422171601,-2041.997117188,-1876.5688020451
gdb_11283,CC1CCC(C1)C#C,4.6843,1.22354,1.04229,0.8844,81.14,-0.253,0.058,0.311,1171.5013,0.177282,-311.859389,-311.850896,-311.849952,-311.8933,32.22,-1933.9432049331,-1946.389845948,-1957.65237748,-1801.9799447601
gdb_18879,C1C2CC3CC1C2C3,3.19349,2.58695,2.37786,0.157,76.49,-0.2695,0.0855,0.3551,741.2699,0.182612,-311.887112,-311.881523,-311.880579,-311.916266,25.091,-1951.33963694,-1965.6085640911,-1976.871095623,-1816.3913164541
gdb_3117,N#CC12CC1NC2,6.09769,2.15125,1.85014,3.4012,59.48,-0.2387,0.0134,0.252,679.601,0.103622,-303.462312,-303.456371,-303.455427,-303.49196,22.294,-1292.098761828,-1299.925054076,-1307.037241082,-1206.084220671
gdb_15396,OCCC1CC1C#N,3.72463,1.07986,0.90325,5.4262,69.48,-0.2733,0.0301,0.3034,1253.1315,0.141773,-363.860128,-363.851482,-363.850538,-363.894038,30.519,-1649.469529891,-1659.1532487791,-1668.636792296,-1536.9979542761
gdb_38726,C1C2OC3CC12CCO3,2.63706,2.06647,1.60745,2.2559,73.55,-0.2385,0.0772,0.3157,902.2365,0.162612,-422.995692,-422.989063,-422.988119,-423.026261,28.184,-1842.6174276001,-1855.344565138,-1866.013473156,-1712.2888283721
gdb_120192,CCCC1C2OC1C2O,3.75852,0.84304,0.77326,1.7536,79.55,-0.2379,0.0633,0.3012,1562.3222,0.18125,-424.155342,-424.146111,-424.145166,-424.189759,34.714,-1942.4566195361,-1955.3280841441,-1967.1823566631,-1801.171713168
gdb_34651,C#CC1=CCCCC=C1,3.32406,1.15239,0.89331,1.4125,94.82,-0.2116,-0.0365,0.175,1309.8858,0.160076,-348.741987,-348.733505,-348.732561,-348.775379,32.831,-1956.766962281,-1968.3325806601,-1979.001488678,-1828.721868304
gdb_80570,CC1CC2(O)C(O)C2O1,2.48795,1.4832,1.21884,1.2907,70.72,-0.2319,0.0689,0.3008,1100.2417,0.158342,-460.142541,-460.133895,-460.132951,-460.175406,33.849,-1798.0906439781,-1809.551468354,-1820.220376372,-1668.946781742
gdb_42580,O=C1C2C3C4NC1C4N23,3.06717,2.13804,1.64542,3.611,67.03,-0.231,-0.0264,0.2046,814.2282,0.115741,-416.743824,-416.738046,-416.737102,-416.773818,24.228,-1524.3781207771,-1534.0844299891,-1542.381353987,-1420.0704372521
gdb_59854,CC(C)OC(=O)C(=N)N,3.2353,0.95199,0.82899,1.1241,75.15,-0.2441,-0.0315,0.2126,1456.619,0.157308,-456.393496,-456.383245,-456.382301,-456.429347,36.896,-1794.6920552341,-1805.1451001561,-1815.814008174,-1667.0617447061
gdb_28469,Cc1cnc(c(n1)N)O,3.15534,1.42226,0.98694,1.1709,78.2,-0.2044,-0.0234,0.181,1154.3079,0.125702,-434.143541,-434.135355,-434.134411,-434.176055,31.412,-1626.2573444721,-1635.340537247,-1644.23045725,-1516.537395822
gdb_86084,CC1=CC2(CN2)C(O)C1,2.80621,1.34775,1.0094,3.0202,83.27,-0.2265,0.0112,0.2377,1224.501,0.171387,-403.143403,-403.134781,-403.133836,-403.176485,33.66,-1923.036471004,-1935.401535849,-1946.662812363,-1787.5472377601
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_63248,CC1(C=CCCC=C1)C,2.4849,1.36932,1.12058,0.0773,93.99,-0.2339,0.0254,0.2593,1241.022,0.206531,-351.169054,-351.159795,-351.15885,-351.203187,36.36,-2224.0701085561,-2238.7023634181,-2251.742627947,-2069.7480752041
gdb_116304,COC1CCOC1CO,2.33349,1.29177,0.92982,3.6301,74.98,-0.2428,0.071,0.3138,1312.1803,0.182305,-461.350769,-461.341188,-461.340244,-461.385922,34.719,-1928.4129681161,-1941.0641770651,-1952.919077093,-1787.3338847
gdb_28460,Cc1cnc(c(n1)N)N,3.14091,1.41337,0.98369,1.6708,82.86,-0.1999,-0.0204,0.1795,1177.711,0.138513,-414.261292,-414.25299,-414.252046,-414.293884,32.038,-1687.876218236,-1697.775172711,-1707.258088719,-1571.467651155
gdb_108014,OCC12CC3C4C(C14)N23,3.60265,1.57489,1.42764,2.7243,73.62,-0.2329,0.0749,0.3078,952.16,0.149471,-401.85397,-401.847145,-401.8462,-401.885062,28.172,-1741.7572785211,-1753.4728715511,-1763.548156055,-1618.390264139
gdb_77756,CC1(C)C2C(O)C1C2=O,2.25178,1.78668,1.15632,2.6543,76.2,-0.2369,0.0027,0.2396,1087.9779,0.157181,-422.983124,-422.974186,-422.973242,-423.016016,34.614,-1834.730894488,-1846.009113745,-1856.6780217631,-1705.859998667
gdb_123917,c1c2c(n[nH]1)NCCN2,3.49512,1.59342,1.1359,1.4378,74.55,-0.188,0.034,0.222,1034.5209,0.141243,-414.198198,-414.19101,-414.190066,-414.229585,28.731,-1648.28416539,-1658.882164891,-1668.365080899,-1531.119449964
gdb_38449,C1C2N1CC21CCOC1,3.95717,1.23168,1.13154,2.0724,77.51,-0.2349,0.0674,0.3022,1135.161,0.173211,-403.099335,-403.091688,-403.090744,-403.132497,29.805,-1895.383404392,-1908.360290512,-1919.622194535,-1759.944371868
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_35191,C#CC1OC11CC2CC12,3.73016,1.14103,1.06998,1.8704,79.4,-0.2477,0.0216,0.2693,1170.6215,0.134414,-384.600208,-384.592288,-384.591344,-384.632667,30.994,-1731.4661309211,-1741.606676361,-1751.089592369,-1615.950509147
gdb_93839,CC1COC(C)C(C)O1,2.26323,1.45412,1.07595,0.3079,82.02,-0.2294,0.086,0.3154,1251.0294,0.205242,-425.441552,-425.43196,-425.431016,-425.475251,37.015,-2121.7133505121,-2136.135389859,-2149.176281897,-1966.60693091
gdb_75778,CN1C(=O)CC1(C)C#C,2.39796,1.29065,1.22208,3.5364,79.67,-0.2472,0.0268,0.274,1150.51,0.144865,-401.943375,-401.933695,-401.932751,-401.977819,35.207,-1797.859720666,-1807.783775501,-1817.859687514,-1676.596116452
gdb_72507,OC12CCC(C=C1)C2=O,2.31418,1.89411,1.70516,2.372,71.71,-0.2472,-0.0114,0.2358,908.6772,0.137089,-421.849191,-421.841801,-421.840857,-421.880577,29.636,-1751.0293515051,-1761.5018492061,-1770.984765214,-1634.5843889021
gdb_37656,C1C2C3C4C3N3C2C3C14,2.79858,2.60296,2.25292,1.7251,74.72,-0.2286,0.0878,0.3165,752.2637,0.153411,-364.795144,-364.790141,-364.789197,-364.824113,23.553,-1841.51928685,-1854.3788287871,-1864.4547408,-1717.0760945331
gdb_68874,CC12OC1(C)C1CC2O1,2.41007,1.89955,1.53153,3.2134,74.0,-0.2354,0.0753,0.3108,970.4053,0.158415,-422.977109,-422.969181,-422.968237,-423.008971,31.584,-1830.9564278531,-1842.8684312001,-1853.537339218,-1701.4391977621
gdb_36290,N#CCC1C2CC1OC2,3.99061,1.03789,0.9832,2.9247,75.27,-0.2512,0.0318,0.283,1227.2579,0.149748,-401.936232,-401.928716,-401.927772,-401.968822,29.095,-1793.3774238791,-1804.6594081901,-1814.735320203,-1670.950417979
gdb_35548,N#CC1CC2CCC2C1,2.40572,1.57247,1.42027,3.9982,80.78,-0.2929,0.0306,0.3235,1040.9193,0.174045,-366.037249,-366.029474,-366.028529,-366.069621,30.545,-1993.099733381,-2005.996925858,-2017.258202372,-1857.420992419
gdb_127980,CN=c1cnc(no1)N,4.98724,1.09535,0.90401,2.112,76.51,-0.2249,-0.0802,0.1447,1237.4209,0.112373,-450.100897,-450.092499,-450.091555,-450.134304,30.441,-1450.893679332,-1458.954659946,-1467.251583944,-1348.111470186
gdb_39025,C1C2CC=C3CCCC123,3.00135,1.66112,1.24534,0.4392,88.11,-0.2124,0.0244,0.2369,1069.7737,0.18577,-349.96899,-349.961677,-349.960733,-350.000371,30.538,-2098.8707678941,-2112.9470497821,-2124.80194981,-1956.192791546
gdb_133599,FC(F)(F)C1COC1=N,2.74339,1.37922,1.12363,2.671,52.23,-0.2808,0.0072,0.288,1028.1201,0.085932,-584.248475,-584.240748,-584.239804,-584.281725,27.598,-1289.948288485,-1296.6532221501,-1303.7641541381,-1200.8564431921
gdb_31558,Cc1cc([nH]c1C)OC,3.22356,1.0904,0.82744,0.9619,85.2,-0.17,0.0643,0.2343,1424.7289,0.169756,-403.187793,-403.177654,-403.17671,-403.223054,36.231,-1950.8915955141,-1962.3047292061,-1973.566633229,-1816.769704381
gdb_25248,N=C1OCC2=C1OC=N2,3.454,1.69763,1.14645,1.9385,67.59,-0.2503,-0.0439,0.2064,964.1559,0.092448,-452.772494,-452.766225,-452.765281,-452.803309,23.922,-1406.035570958,-1413.656040254,-1420.766972242,-1315.358010422
gdb_83248,CC12C(O)C1OCC2O,1.91109,1.78428,1.62769,2.0896,69.93,-0.2445,0.0726,0.3171,1001.6103,0.159514,-460.142784,-460.13444,-460.133496,-460.175263,32.788,-1798.2431286651,-1809.893460759,-1820.562368777,-1668.857047955
gdb_78770,CN1C2C3C2(C)CC13C,2.63174,1.54848,1.28292,0.7738,86.71,-0.1993,0.0916,0.2909,1125.9644,0.192935,-367.156853,-367.147847,-367.146903,-367.189647,35.61,-2067.809699903,-2081.7115342891,-2094.159430322,-1919.024805967
gdb_17351,CC1NC1C1CN1C,4.25652,1.26296,1.07856,2.4605,76.76,-0.2183,0.0716,0.29,1161.8144,0.176709,-345.123912,-345.11514,-345.114196,-345.157846,32.253,-1802.382805538,-1814.653116524,-1825.915648056,-1669.817764234
gdb_106536,CCC12CC(N1C)C2=O,2.09992,1.50268,1.48522,1.9695,80.28,-0.2403,0.0071,0.2474,1088.5458,0.169547,-403.100096,-403.090989,-403.090045,-403.133793,34.218,-1895.860938741,-1907.921661721,-1919.183565744,-1760.7576235321
gdb_61904,CC(OCC#N)C(C)=O,3.58317,0.88888,0.75266,3.3441,73.14,-0.2549,-0.0262,0.2287,1469.8004,0.143716,-439.104901,-439.094526,-439.093582,-439.142647,35.505,-1762.542886637,-1772.030195208,-1782.106107221,-1643.0952934691
gdb_72048,CC12CC3OC1C23C#C,2.46761,1.64655,1.2704,1.622,80.72,-0.2259,0.0268,0.2527,1043.8433,0.134511,-384.595418,-384.587444,-384.586499,-384.627642,31.246,-1728.460362811,-1738.5670227651,-1748.049311264,-1612.797276422
gdb_68145,OC12CC(C1)(OC2)C#C,4.00952,1.22644,1.10773,1.5445,75.22,-0.2422,0.025,0.2672,1104.8163,0.134837,-421.763711,-421.755802,-421.754858,-421.795599,31.866,-1697.3898821851,-1707.536702715,-1717.019618723,-1581.2599291
gdb_113466,COC1CC11CC2CC12,3.8335,1.02631,0.99272,0.9913,84.14,-0.2342,0.093,0.3272,1317.6354,0.181909,-387.028795,-387.020082,-387.019138,-387.062259,33.511,-1999.7230908761,-2012.9202326551,-2024.775132683,-1858.096192103
gdb_121790,C(COC(C#N)C#N)O,2.36819,0.96642,0.78418,4.0362,67.19,-0.2881,-0.044,0.2441,1434.8373,0.110544,-453.930345,-453.920767,-453.919823,-453.966233,32.36,-1504.7458742031,-1512.0670217061,-1520.363945704,-1403.880705052
gdb_66766,OC12C3C4C3C1C=CC24,2.52554,2.28335,1.8377,1.0062,74.34,-0.2281,0.013,0.2411,831.1241,0.137836,-384.63971,-384.633407,-384.632463,-384.669798,27.414,-1756.253991439,-1767.4092189321,-1776.89213494,-1639.2505458261
gdb_48148,N=C(OC(=O)C=O)C#C,3.38089,1.01967,0.86865,3.5438,64.91,-0.2767,-0.0992,0.1776,1264.7678,0.07343,-472.603242,-472.594306,-472.593361,-472.638487,29.947,-1312.0993561851,-1317.157706234,-1323.675014708,-1230.939224652
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_68802,CC12CC1(O)C(C2)C#N,2.95448,1.26377,1.07611,3.4723,77.12,-0.2635,0.0284,0.2919,1166.488,0.14668,-401.939843,-401.930973,-401.930029,-401.973135,33.441,-1795.6433588781,-1806.075696003,-1816.151608016,-1673.656864296
gdb_47175,N=C1CC(=O)C=CCO1,2.45306,1.61938,1.08854,4.0177,73.87,-0.2535,-0.0641,0.1894,1084.3263,0.124834,-437.906592,-437.898715,-437.897771,-437.939824,29.131,-1638.44482427,-1647.722544835,-1656.612464838,-1529.535617248
gdb_64462,CC1(O)COCCC1=O,2.21488,1.64977,1.31646,3.0489,70.64,-0.2554,-0.0297,0.2257,1057.1962,0.158518,-460.183454,-460.174659,-460.173715,-460.216976,33.468,-1823.7639196951,-1835.13124523,-1845.800153248,-1695.032330872
gdb_44902,O=C1OC2CC1C2C#C,4.34893,1.18005,1.11917,3.9881,71.62,-0.2642,-0.0055,0.2588,1078.7828,0.113101,-420.60395,-420.596857,-420.595913,-420.635471,27.906,-1597.4810367501,-1606.362799136,-1614.659723134,-1494.491749634
gdb_81268,CC1C2CC1C(=O)N2C,2.9443,1.39715,1.18206,3.7782,80.07,-0.2267,0.0315,0.2582,1137.5227,0.171958,-403.161076,-403.152545,-403.151601,-403.194229,32.387,-1934.126437561,-1946.5486057251,-1957.810509748,-1798.6817574561
gdb_66900,CC12C3N=CN1C(=O)C23,2.55658,2.0111,1.55162,3.5004,68.77,-0.249,-0.0405,0.2085,888.6642,0.113255,-416.790218,-416.783251,-416.782306,-416.821459,27.138,-1553.490773323,-1562.450974334,-1570.747270823,-1449.965593521
gdb_104272,OCC1(O)CNC1C#C,2.2954,1.31938,1.0919,1.3911,74.14,-0.2335,0.0326,0.2661,1179.1423,0.145836,-439.014539,-439.005153,-439.004209,-439.048469,35.304,-1705.8399183791,-1715.947833351,-1726.023745364,-1583.997750867
gdb_23269,ON=C1CN2CC2C1O,2.60984,1.5145,1.09337,1.5763,70.77,-0.2405,-0.0099,0.2306,1094.7067,0.136063,-455.073885,-455.065695,-455.064751,-455.106749,31.22,-1594.475896149,-1604.445131632,-1613.92804764,-1478.34217801
gdb_39360,C1CC23NC2CCC=C13,2.76301,1.76394,1.25623,1.4781,85.29,-0.2191,0.0089,0.228,1048.1375,0.173896,-365.989993,-365.982636,-365.981692,-366.021379,30.357,-1963.446168077,-1976.6056593161,-1987.867563339,-1827.148703241
gdb_23706,Cc1ncc(cn1)F,5.87684,1.52075,1.21719,0.3389,62.51,-0.252,-0.0484,0.2036,912.2326,0.095849,-402.802895,-402.796121,-402.795177,-402.835041,24.233,-1368.733925962,-1376.0375032131,-1383.14906271,-1281.676464847
gdb_81910,OC1C2NC2C(=O)C1=O,2.46812,1.84209,1.20239,4.1397,62.11,-0.2442,-0.0917,0.1525,974.7335,0.100531,-473.81452,-473.806894,-473.80595,-473.846752,28.383,-1444.3355827731,-1451.9930751001,-1459.697003093,-1347.913804851
gdb_76499,CC1C(C)C11CN2CC12,2.85903,1.26744,1.11408,1.7477,86.34,-0.2209,0.0789,0.2998,1223.7548,0.193832,-367.154264,-367.145184,-367.14424,-367.187718,34.981,-2066.1850791021,-2080.0404778221,-2092.488373855,-1917.8143411061
gdb_80784,CN1C2CC1(C#N)C2=O,2.30511,1.50669,1.44916,4.2159,72.82,-0.2712,-0.0245,0.2466,1000.4338,0.111748,-416.758094,-416.750089,-416.749145,-416.790648,29.584,-1533.3326742071,-1541.6415208761,-1549.938444874,-1430.631413722
gdb_114957,CCC1CN=C(N1)OC,3.32622,0.99398,0.85477,1.6663,80.27,-0.2122,0.0609,0.2731,1445.8478,0.18349,-420.430592,-420.42102,-420.420076,-420.465403,34.772,-1954.303361947,-1966.9602184771,-1978.815118505,-1812.905503959
gdb_58327,CC(C)C(O)CCC=O,3.75276,0.6292,0.60555,3.2399,83.91,-0.2473,-0.0177,0.2295,1921.7429,0.202033,-425.443842,-425.432494,-425.43155,-425.481316,40.213,-2123.1503461221,-2136.4704796651,-2149.5113717031,-1970.412772995
gdb_123098,CCCOCCC(=O)C,6.71526,0.47001,0.44655,1.7478,84.64,-0.2457,-0.011,0.2347,2498.8863,0.201679,-425.449368,-425.437638,-425.436694,-425.48857,39.524,-2126.6179608561,-2139.698385961,-2152.739277999,-1974.964723281
gdb_26628,Cc1c(occ1C#N)C,3.26838,1.25776,0.9186,4.4549,79.05,-0.2367,-0.0252,0.2115,1221.8377,0.12391,-400.812213,-400.803351,-400.802407,-400.846249,31.296,-1715.8970051221,-1724.5572568311,-1733.447176834,-1607.7483390081
gdb_95749,CC1(C)CCCC(O)C1,2.28728,1.28103,1.03954,1.4428,88.25,-0.2573,0.0738,0.3312,1315.272,0.229475,-389.522485,-389.512754,-389.51181,-389.555965,39.032,-2308.8327692581,-2324.9453178511,-2339.172201899,-2140.4739870851
gdb_90508,CC1CC2C(CC#N)N12,2.78101,1.2903,1.05234,4.6851,79.09,-0.2406,0.0342,0.2747,1183.3079,0.159755,-382.035235,-382.026622,-382.025678,-382.068725,32.368,-1843.2317589111,-1854.7139185931,-1865.382826611,-1714.631946978
gdb_18109,C1CC2N=COC2O1,3.75797,2.43369,1.83582,1.0282,59.53,-0.2594,0.0164,0.2758,728.5758,0.122509,-399.827847,-399.821958,-399.821014,-399.857981,22.752,-1492.8796790131,-1502.515707217,-1510.813258724,-1391.153567514
gdb_59350,CC1CC(N(C)C)C1=O,2.88561,1.12986,0.88105,2.6339,84.23,-0.2116,-0.0191,0.1925,1401.2896,0.191956,-404.345496,-404.335344,-404.3344,-404.380573,37.194,-2049.5090274271,-2062.6911089901,-2075.139005023,-1901.9007128661
gdb_59733,CC(C)C1CCCC1=O,2.41916,1.31374,0.90655,2.6413,85.72,-0.2324,-0.0138,0.2186,1357.77,0.205451,-388.339458,-388.329839,-388.328895,-388.374167,36.572,-2194.324299429,-2208.7300235421,-2221.77091558,-2040.1076875891
gdb_17077,C(C1CO1)C1COC1,5.50605,1.12443,1.01316,3.1392,67.62,-0.2405,0.0809,0.3215,1158.3948,0.153726,-384.889939,-384.881983,-384.881039,-384.923644,28.071,-1680.1045192711,-1691.109772113,-1701.186311635,-1560.870906672
gdb_14798,CCOCCOCC,11.7653,0.56342,0.54877,0.0008,77.73,-0.2484,0.0879,0.3363,2091.3229,0.197377,-387.329722,-387.319026,-387.318081,-387.366658,35.87,-1955.3870699901,-1968.227159148,-1980.675055181,-1811.439015426
gdb_10220,CCC(CCO)OC,3.1938,1.05181,0.84093,1.1768,75.0,-0.2443,0.0774,0.3217,1415.1435,0.197508,-387.32957,-387.31884,-387.317896,-387.365983,37.074,-1955.291688622,-1968.1104424741,-1980.558966016,-1811.0154468511
gdb_53129,CC#CC1C2C3OC2C13,5.81968,0.8508,0.82001,1.9532,81.48,-0.2297,0.0488,0.2785,1428.8783,0.134623,-384.566522,-384.558394,-384.557449,-384.601152,29.777,-1710.3278627471,-1720.3378863151,-1729.820174814,-1596.1745630121
gdb_55445,NC(=O)C1CCOC=N1,3.52131,1.20531,0.93597,2.2665,69.79,-0.2353,0.01,0.2453,1199.234,0.138021,-455.197117,-455.188914,-455.18797,-455.230549,30.522,-1671.805085237,-1681.766163103,-1691.249079111,-1556.02779221
gdb_119669,COCC12OC3C1OC23,3.93714,1.09121,0.99056,1.2907,69.01,-0.2448,0.0521,0.2969,1230.6979,0.133194,-458.823991,-458.815876,-458.814932,-458.857477,29.797,-1598.5402719421,-1608.557198109,-1618.0401141171,-1483.1570545671
gdb_69143,CC12CN1C(=O)N1CC21,2.79627,1.7629,1.35319,4.9459,71.49,-0.2451,-0.0064,0.2387,975.6261,0.136726,-417.985402,-417.977972,-417.977028,-418.017006,29.246,-1675.6278700651,-1686.0746398971,-1695.557555905,-1558.959514258
gdb_82848,CN1C2CC3CC1C2O3,3.07213,1.72394,1.67119,1.4496,76.65,-0.2078,0.0812,0.289,928.1398,0.17458,-403.140034,-403.133284,-403.13234,-403.170741,28.597,-1920.9223931831,-1934.4621548761,-1945.724058899,-1783.9428260641
gdb_91231,CC1CC2CC(=O)C2C1,2.39299,1.54092,1.35855,2.8356,81.1,-0.2347,-0.0192,0.2155,1079.6097,0.183521,-387.120361,-387.112083,-387.111139,-387.153143,32.597,-2057.1815799701,-2070.6516881641,-2082.506588192,-1915.1267200591
gdb_15295,O=CC1NC1CC#C,6.00049,0.97826,0.89019,2.7013,69.17,-0.2548,-0.034,0.2208,1234.6235,0.116733,-362.606004,-362.597743,-362.596799,-362.639426,29.347,-1490.347052689,-1498.495257054,-1506.792808561,-1390.940214454
gdb_109171,CC1CC=C(CO)CO1,4.1444,0.92585,0.78458,1.5151,81.9,-0.2314,0.0307,0.2621,1482.8576,0.181977,-424.232793,-424.223303,-424.222359,-424.267154,35.235,-1991.0578190951,-2003.7667588721,-2015.6216589,-1849.7377722231
gdb_26054,OC(C#C)C1=NC=CO1,3.21242,1.25171,1.03384,2.5845,68.4,-0.2535,-0.0107,0.2428,1130.7565,0.100306,-436.667512,-436.65941,-436.658466,-436.701036,29.326,-1488.762592464,-1496.122018016,-1503.825946009,-1393.407579842
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_133571,FC(F)(F)C1CC(=N)O1,3.59446,1.10203,1.04003,1.7917,52.62,-0.2835,0.011,0.2945,1105.9594,0.085631,-584.250976,-584.24328,-584.242336,-584.284186,27.771,-1291.5176884941,-1298.2420749381,-1305.3530069261,-1202.400742841
gdb_109891,CCC1C(O)C2OCC12,2.70521,1.37022,1.15007,2.3744,77.31,-0.245,0.055,0.3,1167.2509,0.183185,-424.191922,-424.183278,-424.182334,-424.225482,33.215,-1965.410898756,-1978.650711147,-1990.5056111751,-1823.588217175
gdb_50209,O=CC1CC2C3CN1C23,3.65809,1.41683,1.27918,2.4922,74.22,-0.2342,-0.0273,0.2069,1014.1062,0.149256,-401.911357,-401.904263,-401.903319,-401.943161,28.023,-1777.7681375041,-1789.3149306131,-1799.390842626,-1654.84790953
gdb_90013,CC1CC2(COC2=O)C1,2.89502,1.37821,1.11263,4.0118,74.91,-0.2684,0.0085,0.2768,1141.8773,0.159568,-423.047623,-423.039291,-423.038346,-423.080672,31.52,-1875.2045974791,-1886.8630871901,-1897.531367699,-1746.4322205711
gdb_53297,CC#CC1CC1CC#C,3.06117,0.77753,0.66132,0.7142,92.22,-0.2309,0.0448,0.2757,1721.1864,0.156385,-348.687596,-348.677306,-348.676362,-348.724479,36.398,-1922.636120262,-1933.0672023691,-1943.736110387,-1796.781660204
gdb_101445,CCC(O)C1OCC1O,2.76324,1.09566,0.87984,2.1407,74.68,-0.247,0.0485,0.2955,1384.4072,0.181092,-461.340824,-461.330932,-461.329988,-461.375923,36.338,-1922.1723911111,-1934.628444761,-1946.483344789,-1781.059422209
gdb_78694,CC1C2C3C1C2C31CO1,5.31565,1.08809,1.08325,1.9137,80.52,-0.2538,0.0938,0.3476,1188.0846,0.159059,-385.78962,-385.782162,-385.781218,-385.821261,30.054,-1849.9812457151,-1862.1888058011,-1872.857713819,-1720.5813598071
gdb_19498,N#CC1C2CCCC12,3.19757,1.92881,1.77485,4.1898,71.3,-0.2816,0.0311,0.3128,833.6585,0.145219,-326.749513,-326.742658,-326.741714,-326.78054,26.474,-1716.733474619,-1727.541689635,-1737.025233152,-1602.708814229
gdb_48586,O=CC12CC(C1)C1NC21,3.33572,1.45276,1.26801,2.9546,75.99,-0.2365,-0.022,0.2145,1020.764,0.149491,-401.900603,-401.893512,-401.892568,-401.932341,28.529,-1771.0199057181,-1782.568581354,-1792.644493367,-1648.05826215
gdb_131193,c1c(c2n(n1)C=CC2)O,3.35564,1.65363,1.11535,1.3567,75.44,-0.2014,-0.0124,0.189,1015.1391,0.115236,-416.825634,-416.818706,-416.817762,-416.856823,27.135,-1575.714632067,-1584.6993059291,-1592.996229927,-1472.1568217971
gdb_46301,O=C1CCC11COC=N1,3.12264,1.40962,1.2588,2.554,70.01,-0.2365,-0.0307,0.2058,1027.9345,0.12491,-437.903942,-437.896355,-437.895411,-437.936562,28.098,-1636.78192542,-1646.2416235951,-1655.1315435981,-1527.4886828901
gdb_116786,COC=NCC1CN1C,3.0557,0.84682,0.75408,1.8106,82.86,-0.2291,0.0208,0.2499,1596.2909,0.180564,-420.35771,-420.347303,-420.346359,-420.394271,36.246,-1908.569251009,-1920.7021375241,-1932.557037552,-1768.2695337711
gdb_101904,COC(C)COCC=O,5.81097,0.53718,0.51073,2.7957,77.58,-0.2573,-0.029,0.2283,2131.4171,0.177421,-461.347886,-461.336477,-461.335533,-461.386528,37.886,-1926.6038596691,-1938.107982166,-1949.962882194,-1787.7141551541
gdb_114982,COC1CC=CC(=O)O1,2.35001,1.61179,1.13289,4.0409,70.98,-0.2627,-0.0458,0.2169,1101.4174,0.136019,-459.004018,-458.995707,-458.994763,-459.037393,30.326,-1711.5088346851,-1721.402769088,-1730.885685096,-1596.0559638111
gdb_83408,NC(=O)C12CCC1C2O,2.70363,1.3347,1.14931,2.5935,72.9,-0.2414,0.0229,0.2643,1127.8633,0.14769,-439.088572,-439.079747,-439.078802,-439.121996,33.422,-1752.296292176,-1762.7562396971,-1772.831524201,-1630.1366051101
gdb_132715,c1cc(ncc1F)C#N,5.83358,0.99908,0.853,4.603,71.3,-0.2779,-0.0687,0.2092,1194.5742,0.078995,-439.700463,-439.693718,-439.692774,-439.731942,25.081,-1400.95149304,-1407.385342817,-1413.9032788,-1317.719326789
gdb_1048,COc1ccc[nH]1,7.38584,2.08673,1.64418,3.0463,59.96,-0.1782,0.063,0.2411,734.5473,0.114342,-324.593866,-324.587081,-324.586137,-324.626459,24.416,-1386.578399395,-1394.763626791,-1402.468809802,-1295.778474604
gdb_99508,COC(C#C)C(=O)CO,1.84728,1.29644,0.96498,2.2779,71.78,-0.2573,-0.0445,0.2129,1291.3963,0.131114,-458.915821,-458.905439,-458.904495,-458.952207,35.774,-1656.1644234121,-1664.7587866761,-1674.241702684,-1542.600982137
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_65697,CC1(CC=O)CC1C#C,4.50385,0.80773,0.76705,2.1441,84.11,-0.2415,-0.0272,0.2143,1493.5068,0.155366,-385.857914,-385.84795,-385.847006,-385.893223,36.201,-1892.836345361,-1903.4713678931,-1914.140275911,-1765.738162465
gdb_110533,COC1C2C3CC1C23C,3.57524,1.18554,1.11733,1.301,83.14,-0.2348,0.0892,0.324,1214.4591,0.182379,-387.03787,-387.02921,-387.028266,-387.071115,33.131,-2005.417735051,-2018.648134807,-2030.503034835,-1863.653411807
gdb_27743,Cc1nc(c(o1)C=O)O,2.41454,1.471,0.91932,4.3237,70.71,-0.2391,-0.0535,0.1856,1190.1813,0.100196,-473.881576,-473.873333,-473.872389,-473.915023,29.059,-1486.413826277,-1493.684145551,-1501.388073544,-1390.75447179
gdb_64017,CC1(C)OC=NC1(C)C,1.99905,1.73382,1.5203,1.717,81.03,-0.2423,0.0269,0.2692,1071.6805,0.192769,-404.382372,-404.37289,-404.371946,-404.415582,37.465,-2072.649049311,-2086.251561904,-2098.699457937,-1923.869175447
gdb_85934,CN1CC(C)(O)CC1=O,2.72356,1.26345,1.06792,3.0971,76.14,-0.2355,0.0349,0.2704,1212.5234,0.17015,-440.338664,-440.32917,-440.328226,-440.372671,35.462,-1908.88865309,-1920.705902578,-1931.967806601,-1773.723841999
gdb_39227,C1C2COC3OC12C=C3,2.65559,2.30014,1.64117,1.692,71.21,-0.2272,-0.0035,0.2238,853.0426,0.138198,-421.782579,-421.776249,-421.775305,-421.81277,27.131,-1709.2297219971,-1720.367379238,-1729.850295246,-1592.034886139
gdb_128527,COc1c(nn[nH]1)C#C,2.41481,1.54552,0.94813,5.9041,74.56,-0.2208,0.0014,0.2222,1164.6163,0.100268,-432.814622,-432.806329,-432.805384,-432.847946,29.876,-1420.200331615,-1427.439275439,-1435.142575923,-1324.3596270271
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_116826,C(CO)C#CC#CC#N,17.01866,0.38604,0.37927,6.06,100.89,-0.2662,-0.0737,0.1926,2631.3616,0.099819,-399.512846,-399.503338,-399.502394,-399.548415,31.945,-1528.3841382331,-1534.86191364,-1542.565841633,-1434.5684051881
gdb_31031,CCc1c(oc(n1)C)N,2.36212,1.32896,0.89815,2.1672,80.88,-0.1904,0.0267,0.2171,1336.8434,0.158815,-419.258251,-419.248504,-419.247559,-419.293315,34.826,-1846.500453292,-1857.2703902591,-1867.9386707681,-1718.6323168531
gdb_87956,CC1CC11OCC(C)=C1,3.72836,1.05091,0.96305,1.5938,88.77,-0.2027,0.0231,0.2258,1346.8764,0.181183,-387.092126,-387.082835,-387.081891,-387.126093,34.998,-2039.4638633551,-2052.298304932,-2064.15320496,-1898.1526016091
gdb_8200,CC12CC=CC1(C)N2,2.72361,2.46639,1.62893,1.6539,76.25,-0.2211,0.0206,0.2417,872.9502,0.16563,-327.921832,-327.914059,-327.913115,-327.95314,30.728,-1824.522578076,-1836.5318453181,-1847.201380845,-1697.3032859431
gdb_40103,C1OC11CC2OCCC12,3.24596,1.4313,1.2308,1.4118,74.01,-0.2477,0.0624,0.31,1056.4823,0.160474,-422.99852,-422.991086,-422.990142,-423.03065,29.484,-1844.392023052,-1856.6140158451,-1867.282923863,-1715.042965373
gdb_133332,NC1=C(F)N=NOC1=O,2.46149,1.87678,1.06487,4.589,60.46,-0.2505,-0.0901,0.1605,974.6824,0.06344,-529.950315,-529.942592,-529.941647,-529.982728,27.725,-1135.779994838,-1140.709705542,-1146.634018011,-1058.999248616
gdb_107749,CCC12CC3C(O1)C23C,2.79334,1.39989,1.24112,1.7296,82.1,-0.2222,0.0795,0.3017,1147.0141,0.181559,-387.039556,-387.030748,-387.029804,-387.072846,33.993,-2006.4757152251,-2019.6132436491,-2031.468143677,-1864.7396298861
gdb_30581,c1coc(n1)C#CCO,7.04521,0.65833,0.62695,1.8611,80.48,-0.2344,-0.0386,0.1958,1710.5639,0.100867,-436.673385,-436.665028,-436.664084,-436.708399,28.656,-1492.447952821,-1499.647363578,-1507.351291571,-1398.0279286091
gdb_32867,Cc1coc(n1)CNC,5.72476,0.79121,0.7262,1.6923,79.86,-0.225,0.0096,0.2346,1613.2229,0.159504,-419.236178,-419.226843,-419.225899,-419.27121,33.045,-1832.649447135,-1843.67791781,-1854.346825828,-1704.761230408
gdb_18816,O=C1CC2C3CC1N23,4.17167,2.23837,1.82612,2.7463,63.37,-0.2424,-0.0239,0.2185,734.5042,0.121156,-362.645228,-362.639381,-362.638436,-362.675103,23.41,-1514.960465705,-1524.6234767961,-1532.920400794,-1413.327853047
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_5430,c1c[nH]c(c1C=O)O,3.51043,1.87053,1.2203,4.6838,64.19,-0.2118,-0.0223,0.1895,901.3306,0.096248,-398.648957,-398.641958,-398.641014,-398.680093,26.005,-1380.9672139171,-1388.129601643,-1395.24116114,-1293.240828208
gdb_64482,CC1(COCCCO1)C,2.48887,1.4106,1.17095,1.5394,82.06,-0.2424,0.0789,0.3213,1196.0149,0.20574,-425.430504,-425.421277,-425.420333,-425.463778,36.386,-2114.7806310801,-2129.431711212,-2142.4726032501,-1959.407520153
gdb_41582,C1CC2C1C1OCC=C21,3.37155,1.56074,1.39554,1.41,80.73,-0.2269,0.0023,0.2292,994.2438,0.161434,-385.839678,-385.832685,-385.831741,-385.870999,28.349,-1881.393091237,-1893.8924430081,-1904.561351026,-1751.792402449
gdb_36357,C#CCC1CC1C1CO1,3.86992,0.89235,0.8186,2.2782,81.7,-0.2534,0.0604,0.3138,1436.4088,0.157618,-385.816711,-385.80761,-385.806665,-385.851189,33.8,-1866.9810920341,-1878.1576548331,-1888.825935342,-1739.3614491591
gdb_120510,CCCC1CC(O1)=NC,3.70877,0.74701,0.66589,2.3425,86.81,-0.2443,0.0352,0.2795,1785.2414,0.192845,-404.358578,-404.348285,-404.347341,-404.394888,36.468,-2057.7181001651,-2070.8117029591,-2083.259598992,-1910.8835042011
gdb_100608,OCC(O)C(=N)NC=O,3.76697,0.85408,0.77045,3.7174,67.66,-0.2526,-0.0243,0.2284,1454.0497,0.135757,-492.305561,-492.29617,-492.295226,-492.340581,33.542,-1603.1788184701,-1612.393788135,-1621.876704143,-1488.141986063
gdb_70085,OC12CC1C=CC1OC21,2.64142,1.8268,1.39067,0.6203,72.53,-0.2373,-0.0033,0.2339,954.8918,0.136784,-421.799333,-421.792143,-421.791199,-421.830481,29.522,-1719.7430077831,-1730.341007284,-1739.823923292,-1603.1486980381
gdb_71734,CC12OC3C4C3C1(C)C24,2.49766,2.11873,1.50602,1.2433,77.3,-0.2224,0.0887,0.3111,948.676,0.159213,-385.845649,-385.838065,-385.837121,-385.877132,30.826,-1885.139947476,-1897.268441428,-1907.937349446,-1755.640915146
gdb_121387,OCCC1CCCC=C1,4.05764,0.77749,0.68887,1.2317,88.44,-0.2366,0.0278,0.2644,1682.5022,0.207125,-388.306063,-388.296596,-388.295652,-388.34085,35.679,-2173.368636374,-2187.8697418551,-2200.910633893,-2019.200970236
gdb_20566,CC(O)C1=CN=NO1,4.71292,1.40227,1.38012,3.0156,59.63,-0.2774,-0.0436,0.2338,924.8796,0.106135,-415.834972,-415.827416,-415.826472,-415.867365,26.962,-1348.746509294,-1356.4472997421,-1364.1518552441,-1254.815314593
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_32271,c1c(c(ncn1)CO)N,3.01574,1.45166,1.028,2.6985,74.93,-0.2223,-0.0351,0.1872,1110.7198,0.127186,-434.115821,-434.10805,-434.107105,-434.148031,29.837,-1608.862794992,-1618.206404002,-1627.095696496,-1498.952083606
gdb_23031,CC(=NO)C1=NCCN1,3.90694,1.03241,0.83214,2.1995,80.38,-0.2152,-0.0317,0.1835,1361.0342,0.148247,-435.248597,-435.239639,-435.238695,-435.282605,32.714,-1691.838310062,-1702.214171377,-1712.29008339,-1569.684898086
gdb_14159,CC1(C)C2OC1C=C2,3.35631,2.29951,1.84484,1.8022,71.0,-0.232,-0.0004,0.2316,800.7802,0.153406,-347.757901,-347.750744,-347.7498,-347.788536,29.1,-1733.925338692,-1745.432598734,-1755.509138256,-1613.0212971351
gdb_96965,CN=C1NC2CC12C#N,2.70399,1.3387,0.99766,5.8227,78.81,-0.2503,-0.0032,0.2471,1189.4299,0.12447,-396.904299,-396.89594,-396.894996,-396.937542,30.56,-1612.806689057,-1621.781950284,-1630.671870287,-1503.80021814
gdb_47334,C#CC1=CC(=O)COC1,3.27119,1.1934,0.89416,3.4406,81.35,-0.241,-0.0805,0.1605,1223.4309,0.111866,-420.615735,-420.607738,-420.606794,-420.648502,29.789,-1604.876230315,-1613.190724565,-1621.487648563,-1502.668819413
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_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_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_120443,CCCC1CC(C1)(C)C,3.91369,0.68062,0.67036,0.0908,97.14,-0.2741,0.0823,0.3565,1909.5571,0.250654,-353.568001,-353.557033,-353.556089,-353.604089,41.554,-2473.727701751,-2490.8417547081,-2506.254630766,-2293.89052495
gdb_22093,NC(=[NH2+])CC(C=O)=N[O-],3.19355,0.9772,0.76518,9.2674,73.97,-0.2217,-0.0644,0.1572,1407.8923,0.122547,-471.16035,-471.150911,-471.149967,-471.195679,33.199,-1500.12929049,-1508.4255869791,-1517.315506982,-1391.919756003
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_127835,CN=C(N)n1nnnn1,4.70549,1.13149,0.91998,5.8029,67.96,-0.2698,-0.0715,0.1983,1196.6942,0.100588,-462.308902,-462.300635,-462.29969,-462.342533,28.803,-1271.939407694,-1279.192784225,-1286.896084709,-1175.314944365
gdb_10288,COC(C#N)C(C)=O,2.60261,1.79706,1.15005,2.7748,62.82,-0.2696,-0.0377,0.2319,1024.798,0.115137,-399.808909,-399.799681,-399.798737,-399.843671,30.714,-1480.9959135711,-1488.536689224,-1496.834240731,-1382.173913724
gdb_83115,CC12OC=NCC1C2O,2.27504,1.77562,1.48952,2.4512,71.61,-0.2475,0.0279,0.2754,987.3152,0.147787,-439.078569,-439.070193,-439.069249,-439.11125,31.762,-1746.0193196491,-1756.761018711,-1766.836930724,-1623.393393396
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_82186,CC1C2OC2C2(O)CC12,2.80887,1.58719,1.28461,0.5466,73.62,-0.2494,0.0779,0.3272,1040.9554,0.159107,-422.99829,-422.990296,-422.989352,-423.030225,32.173,-1844.2476959821,-1856.118283735,-1866.787191753,-1714.776274048
gdb_79164,CC1C2C3C(CN23)C1=O,2.78806,1.80789,1.3135,1.2151,74.04,-0.237,-0.0197,0.2173,987.4285,0.149143,-401.929047,-401.921698,-401.920754,-401.960811,29.004,-1788.8687717141,-1800.2555500281,-1810.331462041,-1665.9234433801
gdb_44443,O=C1CC2C3OC1OC23,3.12847,1.84509,1.60895,3.5873,62.85,-0.2276,-0.0262,0.2013,850.7806,0.114484,-457.764746,-457.75849,-457.757546,-457.795458,25.182,-1561.7061211511,-1571.1124810611,-1579.4094050591,-1457.953155582
gdb_109638,COC1C(O)C1(C)C#C,2.17927,1.28586,1.05818,2.4109,79.41,-0.2234,0.043,0.2664,1241.5782,0.155232,-422.960839,-422.950437,-422.949493,-422.995946,37.655,-1820.7468564231,-1831.106402504,-1841.775310522,-1693.2658930371
gdb_110678,OCC1C2C3OCC1C23,3.02303,1.49774,1.3333,0.7937,73.33,-0.2239,0.0715,0.2954,1021.5458,0.161297,-422.984058,-422.976597,-422.975653,-423.015971,29.743,-1835.3169878941,-1847.5220379441,-1858.1909459621,-1705.831760762
gdb_2456,O=C1NC2CC2N1,6.26752,2.55039,2.12706,3.9101,53.04,-0.2336,0.0508,0.2843,610.7757,0.104649,-340.664551,-340.658986,-340.658041,-340.693637,21.826,-1282.329701716,-1290.391309839,-1297.502869336,-1195.706476829
gdb_130450,[NH3+]CCC1=N[N-]C(=N)O1,4.86161,0.96429,0.82815,8.9156,76.44,-0.1704,-0.0111,0.1593,1360.6877,0.137881,-451.305724,-451.297445,-451.296501,-451.338917,31.063,-1579.081845361,-1588.994605034,-1598.477521042,-1462.7943875171
gdb_114270,COC1CC23CN(C2)C13,4.09846,1.1977,1.12136,2.9351,81.67,-0.2065,0.0477,0.2542,1167.22,0.170927,-402.973157,-402.9652,-402.964256,-403.005523,31.368,-1816.2055737901,-1828.9879321201,-1840.249836143,-1680.267044102
gdb_1869,CC1CNC(=O)C1,5.87842,1.96118,1.5538,3.8461,60.89,-0.2362,0.0379,0.2741,793.3054,0.138559,-325.833302,-325.826478,-325.825534,-325.863985,25.453,-1536.484024405,-1546.421884438,-1555.313059459,-1431.114595652
gdb_34667,C1CCN=C(NC1)C#N,3.33042,1.18376,0.91489,5.4077,80.97,-0.2493,-0.038,0.2114,1254.6518,0.150556,-398.151817,-398.14357,-398.142626,-398.184973,30.878,-1767.783841805,-1778.6064895281,-1788.682401541,-1645.351815833
gdb_20002,O=CC1CC1C1CO1,4.10368,1.38017,1.18048,4.379,66.3,-0.2418,-0.0152,0.2267,1015.6196,0.129494,-383.71104,-383.703387,-383.702443,-383.74352,27.672,-1568.1864065941,-1577.604689175,-1586.495236687,-1461.5550572421
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_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_131343,OC1=NNC(=N)C(=N)N1,3.15266,1.46895,1.00205,4.7016,70.48,-0.2058,-0.0247,0.1811,1086.2886,0.102934,-466.189334,-466.181482,-466.180538,-466.222217,29.64,-1357.784521421,-1365.298941696,-1373.002869689,-1261.050871526
gdb_122648,OCCOC1CCC1O,2.73848,0.93509,0.87367,2.0553,75.37,-0.2546,0.0629,0.3175,1449.0973,0.181512,-461.333864,-461.324104,-461.32316,-461.369605,35.781,-1917.8049284711,-1930.343813309,-1942.198713337,-1777.094820347
gdb_7999,CC1=CC(O)CC1O,3.23058,1.60918,1.18366,1.4192,70.15,-0.2484,0.0095,0.2579,1030.2609,0.153204,-384.952817,-384.944358,-384.943413,-384.985672,31.648,-1719.561030173,-1730.2506459881,-1740.326558001,-1599.7940349241
gdb_19715,N1C2C=CC1C1OC21,4.17619,2.45043,2.28141,3.0815,62.25,-0.2206,-0.0032,0.2173,663.3343,0.122169,-362.611716,-362.606479,-362.605535,-362.640645,22.602,-1493.931384097,-1503.977175678,-1512.274727185,-1391.705147925
gdb_75675,OC1C(=O)C2NC12C#C,2.99176,1.29158,1.11984,3.9616,71.11,-0.236,-0.0407,0.1953,1082.8364,0.099017,-436.609396,-436.601285,-436.600341,-436.642161,30.494,-1452.2942794201,-1459.648057391,-1467.351985384,-1356.462987467
gdb_46883,O=C1CCC2OC2C=C1,2.96759,1.4969,1.12117,3.2474,75.74,-0.2447,-0.064,0.1807,1069.7864,0.137554,-421.835211,-421.827777,-421.826833,-421.867504,28.705,-1742.2567756851,-1752.7016629901,-1762.1845789981,-1626.380963745
gdb_81075,OC1C2CC1(C2)C1CN1,2.75459,1.44694,1.17517,2.5452,79.2,-0.2347,0.0727,0.3074,1115.7677,0.172082,-403.065162,-403.05696,-403.056015,-403.098498,32.031,-1873.9395393351,-1886.56815796,-1897.829434474,-1738.609693377
gdb_108714,CC1CC(CO)=CC1=O,3.20798,1.0344,0.82018,5.2032,80.14,-0.229,-0.0356,0.1934,1400.7619,0.158338,-423.066406,-423.057069,-423.056125,-423.101092,33.825,-1886.991099026,-1898.0189421921,-1908.6878502101,-1759.2459543511
gdb_132096,CC1=C(F)NC(=N)C=N1,3.01274,1.42559,0.97353,1.2147,76.34,-0.2056,-0.052,0.1536,1137.5792,0.112995,-458.128493,-458.120589,-458.119645,-458.1611,29.537,-1520.254759138,-1528.626356707,-1536.923280705,-1417.365873462
gdb_121005,CCOC1CC=C(C)C1,4.843,0.75205,0.68109,0.7326,89.71,-0.2272,0.0324,0.2596,1748.3797,0.204741,-388.309953,-388.299908,-388.298964,-388.34562,36.781,-2175.8096463841,-2189.948051663,-2202.988943701,-2022.194188166
gdb_41630,C1CC2C1OC1CCC21,2.75234,1.73202,1.45041,1.4048,80.07,-0.2348,0.0699,0.3047,1002.4401,0.185536,-387.073515,-387.066231,-387.065287,-387.105751,29.697,-2027.785293356,-2041.8791454961,-2053.734045524,-1885.387813531
gdb_47286,C1OC(=O)C=CC(=O)O1,3.42345,1.36493,1.06392,3.2757,62.4,-0.2943,-0.0985,0.1958,1046.4696,0.090195,-493.758577,-493.751479,-493.750535,-493.790695,25.996,-1421.5017852811,-1428.602049616,-1435.712981604,-1331.7460354661
gdb_48787,O=CC12OC1CN1CC21,3.69906,1.38469,1.22253,2.181,68.86,-0.2382,-0.0483,0.1899,1019.0952,0.124204,-437.842986,-437.83574,-437.834796,-437.874844,27.811,-1598.5314868161,-1608.20516556,-1617.095085563,-1488.760082428
gdb_122195,CCOCC1(C)CCO1,3.5474,0.79979,0.76676,1.4161,82.91,-0.2422,0.0791,0.3213,1640.798,0.203346,-425.409867,-425.399313,-425.398368,-425.446433,37.639,-2101.8307278471,-2115.649103536,-2128.689368065,-1948.523376548
gdb_36652,C#CCOC1C2CCC12,3.0626,1.23404,1.04821,1.0106,80.02,-0.2429,0.033,0.2758,1199.2811,0.15818,-385.806218,-385.797542,-385.796598,-385.840186,32.715,-1860.3966400971,-1871.839894221,-1882.508802239,-1732.456967632
gdb_8313,CCOC1CC(C)C1,6.02342,0.88505,0.8556,0.9795,80.07,-0.2418,0.0876,0.3293,1463.874,0.199053,-350.198701,-350.189351,-350.188407,-350.233215,34.123,-2009.8460660641,-2023.531409845,-2035.979933387,-1864.634208374
gdb_76118,CC1C(C#C)C2CC12C,2.95511,1.28609,1.08201,0.9495,88.58,-0.2482,0.05,0.2983,1212.2545,0.180631,-349.903157,-349.893677,-349.892733,-349.936829,36.531,-2057.5599678971,-2070.2764377821,-2082.13133781,-1916.319614668
gdb_102131,NC=[NH+]C(CO)C([O-])=O,1.5621,1.16264,0.78878,2.1345,79.33,-0.1538,-0.0017,0.1521,1477.1957,0.131484,-492.272024,-492.260567,-492.259623,-492.31135,37.389,-1582.134049137,-1590.052585208,-1599.535501216,-1469.799270484
gdb_17400,CC1CC11CC2OC12,4.13989,1.55992,1.50524,1.7587,71.89,-0.246,0.0921,0.3381,930.6232,0.153188,-347.748872,-347.741456,-347.740512,-347.780332,28.825,-1728.2595599311,-1739.6042951421,-1749.680834664,-1607.873213299
gdb_16183,OCC12CC1OCC2,4.2135,1.53462,1.33838,1.0651,66.71,-0.2315,0.0754,0.3069,953.7608,0.154925,-384.921189,-384.913678,-384.912734,-384.952939,28.795,-1699.7141755211,-1710.998669868,-1721.07520939,-1579.2537828271
gdb_133805,C(CO)NCC(F)(F)F,3.92517,0.69775,0.67966,2.8297,58.69,-0.2341,0.0651,0.2993,1616.3345,0.131903,-586.63714,-586.627552,-586.626607,-586.672957,33.635,-1533.1538341421,-1542.2451845341,-1551.7274730331,-1418.9308809081
gdb_67475,OC12C3CC1OCOC23,2.60996,1.73525,1.63151,0.3548,66.25,-0.23,0.0742,0.3043,915.2424,0.137474,-458.911994,-458.90484,-458.903896,-458.943289,28.626,-1653.7629464691,-1664.3829087851,-1673.865824793,-1537.004856875
gdb_85420,CC1CC(=O)NC1(C)C,2.31323,1.40335,1.09982,4.0111,82.18,-0.2334,0.0394,0.2727,1219.4969,0.193849,-404.415833,-404.40629,-404.405346,-404.44947,37.174,-2093.6461279601,-2107.2103625041,-2119.658258537,-1945.1342004391
gdb_71179,CC12NC3C(C13)C2C#N,2.64734,1.65854,1.3439,5.5688,75.85,-0.2309,0.0257,0.2566,997.2471,0.136907,-380.816913,-380.809368,-380.808424,-380.848746,29.628,-1706.575358927,-1716.9505927331,-1726.433508741,-1590.306726353
gdb_50395,O=CC1CN=C(N1)C=O,2.74524,1.31634,1.00357,3.4726,68.74,-0.2458,-0.0752,0.1706,1149.3568,0.112363,-453.970635,-453.962528,-453.961584,-454.004114,28.665,-1530.0282118131,-1538.272425055,-1546.569349053,-1427.651373481
gdb_110425,OCC1C2C3N1CC23O,4.71492,1.10145,1.00977,2.9347,71.35,-0.2357,0.0574,0.2932,1179.29,0.148107,-438.992741,-438.984977,-438.984033,-439.024809,30.901,-1692.1614771971,-1703.2872117671,-1713.36312378,-1569.1508879271
gdb_28904,Cc1ccnc(c1C)C,2.29065,1.73997,1.00729,2.4394,89.6,-0.2381,-0.01,0.228,1205.0252,0.171092,-366.094066,-366.084893,-366.083949,-366.128117,34.075,-2028.752912234,-2040.7728471291,-2052.034751152,-1894.127758883
gdb_120486,CCOC1CC(C)C1C,3.43522,0.84407,0.75863,0.9086,90.25,-0.2405,0.0808,0.3213,1661.9594,0.227255,-389.486727,-389.47597,-389.475026,-389.522828,39.618,-2286.394302436,-2301.8630267951,-2316.089910843,-2119.680221352
gdb_78300,CC12CC(C1)C1C(O)C21,2.61941,1.61026,1.38453,1.4187,82.05,-0.2382,0.0723,0.3105,1048.3881,0.184076,-387.046241,-387.038404,-387.03746,-387.077934,32.608,-2010.6706128901,-2024.4174525531,-2036.272352581,-1867.9323956781
gdb_18791,CC1C2CC3OC1C23,3.41089,2.33058,2.07681,1.6964,70.12,-0.2345,0.0796,0.3142,763.4246,0.155445,-347.757902,-347.751479,-347.750535,-347.788097,26.167,-1733.9259662011,-1745.8938178491,-1755.970357371,-1612.7458206841
gdb_125701,Cc1cc(on1)N2CC2,5.10464,1.0221,0.89094,3.5445,77.96,-0.2195,0.0099,0.2293,1307.8351,0.136145,-417.980467,-417.972285,-417.971341,-418.013913,29.96,-1672.53111315,-1682.505996214,-1691.988912222,-1557.018628921
gdb_62669,CC1(O)C2C1C1(C)CN21,3.31096,1.31475,1.18593,1.5219,79.66,-0.2156,0.0621,0.2777,1142.4445,0.168844,-403.060181,-403.051334,-403.05039,-403.092815,35.108,-1870.8139170061,-1883.037792326,-1894.299696349,-1735.04355973
gdb_131446,C1Oc2c(noc2O1)O,3.47392,1.61213,1.11211,1.9858,56.68,-0.2144,0.0038,0.2182,973.0032,0.078364,-509.704254,-509.69753,-509.696586,-509.735542,25.077,-1238.80944253,-1245.255214978,-1251.773150961,-1154.910234212
gdb_57448,CC(C)(O)C1NC1C=O,2.62427,1.18077,1.01974,4.014,76.82,-0.2357,-0.0114,0.2243,1261.7688,0.167543,-440.269166,-440.259,-440.258055,-440.304468,37.36,-1865.278032608,-1876.673596048,-1887.934872562,-1730.925845672
gdb_115748,CCC1COC1CC#C,3.63932,0.85762,0.737,2.3807,85.13,-0.2424,0.0538,0.2963,1580.8104,0.180401,-387.0407,-387.030603,-387.029659,-387.077093,36.229,-2007.1935855211,-2019.522254844,-2031.377154872,-1867.404660609
gdb_26815,C#Cc1[nH]c(c(n1)O)O,3.76286,1.14092,0.87547,1.7521,75.48,-0.1843,-0.0111,0.1732,1213.013,0.088313,-452.745069,-452.736608,-452.735664,-452.777813,31.321,-1388.826136633,-1395.071106201,-1402.182038189,-1299.359040958
gdb_90939,CN1CC2N3CC1C23C,3.01498,1.43453,1.42951,1.3469,81.97,-0.2021,0.0845,0.2866,1068.2205,0.183968,-383.224058,-383.215969,-383.215025,-383.256093,32.285,-1961.377270904,-1974.96535079,-1986.820250818,-1818.493471604
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_25939,CC(=O)N1C=COC1=N,2.90349,1.57424,1.02734,5.3702,70.49,-0.2167,-0.0206,0.1961,1091.3339,0.112165,-453.98799,-453.979948,-453.979004,-454.021054,29.626,-1540.9186305081,-1549.203631835,-1557.500555833,-1438.281375941
gdb_82320,CC1N2CC2CC11CO1,2.54896,1.72968,1.27273,1.8393,77.24,-0.2319,0.0794,0.3112,1046.7816,0.171826,-403.112005,-403.104114,-403.10317,-403.144061,31.673,-1903.333943422,-1916.157717346,-1927.419621369,-1767.2008859441
gdb_62836,CC1(C)N2CC11CCC21,2.52478,1.74971,1.47252,1.8173,87.33,-0.2036,0.0532,0.2569,1034.7758,0.194198,-367.053399,-367.045214,-367.04427,-367.085186,34.29,-2002.891383817,-2017.308403092,-2029.756299125,-1853.474588318
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_25924,CC(=O)n1ccnc1N,2.81185,1.63376,1.04111,2.3968,73.51,-0.1999,-0.0317,0.1682,1092.4279,0.125329,-434.140432,-434.13222,-434.131276,-434.173134,31.074,-1624.306418991,-1633.3732965321,-1642.263216535,-1514.7044420331
gdb_68468,OC12CC(C1)OCC2=O,2.48949,1.95492,1.33067,1.4862,67.86,-0.2584,-0.0304,0.228,955.5321,0.136303,-458.968591,-458.96109,-458.960146,-459.000622,29.592,-1689.2780733421,-1699.680290035,-1709.163206043,-1572.9818303721
gdb_110923,OCC1C2CN(C=O)C12,2.18619,1.59832,1.11896,3.5221,73.11,-0.2345,0.0238,0.2583,1114.3978,0.147628,-439.056774,-439.048155,-439.047211,-439.091049,31.411,-1732.3427609941,-1742.9319753691,-1753.007887382,-1610.7170840871
gdb_63399,CC1(C)CC(O1)C1CN1,3.41648,1.08755,1.01782,2.2107,82.04,-0.2384,0.0706,0.309,1300.7834,0.193514,-404.318317,-404.308924,-404.30798,-404.352577,35.71,-2032.453960316,-2046.1123212101,-2058.560217243,-1884.3329709021
gdb_58329,CC(C)C(O)COC=O,3.8164,0.73916,0.7116,5.3972,76.66,-0.2711,0.014,0.2851,1664.0021,0.179401,-461.386594,-461.375833,-461.374889,-461.423043,38.155,-1950.8934780411,-1962.80422637,-1974.659126398,-1810.627646289
gdb_108351,OCC12CCC1C1NC21,2.67708,1.50487,1.24177,0.9065,77.87,-0.2254,0.0647,0.2901,1083.3964,0.171913,-403.072116,-403.06405,-403.063106,-403.104587,32.082,-1878.3032369211,-1891.0171967701,-1902.279100793,-1742.430595678
gdb_97767,CN1CC(C1)C#CCO,6.16711,0.54625,0.54564,1.6082,87.12,-0.2187,0.0311,0.2497,2073.331,0.169631,-403.084324,-403.07422,-403.073276,-403.121634,35.443,-1885.963866793,-1897.3989633001,-1908.660867323,-1753.127741601
gdb_1779,CC1NC1(C)C=O,4.10365,2.15717,1.72054,2.2596,62.47,-0.2557,-0.0328,0.2229,779.3233,0.135142,-325.773278,-325.765395,-325.764451,-325.805058,27.971,-1498.818424189,-1508.091752191,-1516.982927212,-1394.137372809
gdb_86967,CC1CC(OC=N1)C#N,2.61328,1.38772,1.13476,3.4144,72.99,-0.2661,-0.0007,0.2654,1121.9349,0.137103,-418.034718,-418.026532,-418.025588,-418.067749,30.375,-1706.5741039091,-1716.546476937,-1726.0293929451,-1590.801203445
gdb_52267,O=COCC1CN=CO1,4.28986,0.93338,0.81451,3.0673,66.13,-0.2658,0.0015,0.2673,1344.1673,0.124546,-475.052097,-475.043824,-475.04288,-475.086523,28.622,-1593.0746685521,-1602.103268044,-1610.9931880471,-1484.658683604
gdb_22024,c1c(=NO)c(con1)N,2.55273,1.59714,0.98336,3.2102,74.54,-0.1978,-0.0462,0.1516,1101.6889,0.10124,-469.930835,-469.922984,-469.92204,-469.962997,30.002,-1356.449182269,-1363.964857562,-1371.668785555,-1259.623288551
gdb_12964,CC1C2CC(O)C12C,2.21394,2.17804,1.77174,1.3218,75.34,-0.2425,0.0735,0.316,920.1213,0.176312,-348.980497,-348.971909,-348.970965,-349.01278,32.892,-1873.2637121421,-1885.650112293,-1896.912643825,-1740.0228436451
gdb_57331,CC(C)(C)C(C)(O)C#C,1.99704,1.43033,1.27149,1.1218,86.75,-0.2613,0.0366,0.2979,1200.7497,0.200655,-388.265154,-388.253825,-388.252881,-388.300084,43.651,-2147.6978706931,-2161.0305544161,-2174.071446454,-1993.6199383421
gdb_69963,CC12CCC1C1CC21O,2.39922,1.81546,1.3516,1.4389,81.33,-0.2206,0.0684,0.2889,1041.0696,0.182391,-387.04029,-387.032032,-387.031087,-387.072245,34.029,-2006.9363068311,-2020.4189652051,-2032.273237724,-1864.3624969771
gdb_53959,CC([NH3+])(C1CO1)C([O-])=O,2.34245,1.34124,1.24462,3.4219,67.03,-0.2541,0.0136,0.2677,1110.1464,0.146784,-476.233632,-476.224528,-476.223584,-476.267552,33.856,-1706.6468949531,-1716.9311399541,-1727.0070519671,-1584.5424286791
gdb_110946,OCC1C2C(CO)CN12,1.95684,1.79328,1.15358,3.3016,73.64,-0.231,0.0414,0.2724,1115.4154,0.172068,-440.214704,-440.205989,-440.205045,-440.248049,33.333,-1831.1026374501,-1843.4087164491,-1854.670620472,-1695.522415401
gdb_88721,OC1CC1C1CC1C#N,3.2634,1.0209,0.84824,4.0992,77.49,-0.2632,0.0343,0.2976,1343.668,0.147269,-401.929566,-401.920726,-401.919782,-401.963868,32.838,-1789.1944488851,-1799.6456112801,-1809.721523293,-1667.841738393
gdb_8588,O=C1CC23CN(C2)C13,4.79317,1.86937,1.70703,3.1446,66.84,-0.2286,-0.0394,0.1893,779.5937,0.11896,-362.518514,-362.512385,-362.511441,-362.548583,24.631,-1435.446290279,-1444.932343832,-1453.229895339,-1333.9354143671
gdb_55100,CC(=O)C1CC2(CN2)C1,4.37984,0.89092,0.84275,3.7767,80.88,-0.2415,-0.0138,0.2277,1433.8289,0.169855,-403.131618,-403.122427,-403.121483,-403.166999,33.853,-1915.6412774391,-1927.6492896631,-1938.911193686,-1781.594687386
gdb_47338,C#CC1=CC(=O)OCC1,3.40413,1.17753,0.8962,4.8982,79.67,-0.2601,-0.0726,0.1875,1221.1864,0.112706,-420.642537,-420.634677,-420.633733,-420.675122,29.454,-1621.6947265331,-1630.095189516,-1638.392113514,-1519.373108993
gdb_81348,CC1C2CC(C2O)C1C,2.347,1.42155,1.29141,1.5644,84.17,-0.2418,0.0725,0.3143,1158.9756,0.206756,-388.279269,-388.270361,-388.269416,-388.312008,35.841,-2156.5551602281,-2171.4070432401,-2184.447307769,-2001.1023556581
gdb_63872,CC1(C)CC2CC12C=O,2.46543,1.4069,1.20258,3.0458,83.79,-0.2407,-0.0224,0.2183,1154.9064,0.180977,-387.084445,-387.075296,-387.074352,-387.117728,35.363,-2034.6439667261,-2047.5675145811,-2059.422414609,-1892.9034888241
gdb_106497,CCC12CC(CC1O)O2,2.35146,1.59483,1.26061,1.6262,77.52,-0.2398,0.0712,0.311,1110.0845,0.182647,-424.212526,-424.203762,-424.202818,-424.245785,34.116,-1978.3400941921,-1991.5046055031,-2003.359505531,-1836.3285324021
gdb_84145,CC1C=C(C)CC1C=O,2.55596,1.21255,0.9338,3.0168,85.59,-0.2314,-0.0178,0.2136,1328.266,0.181115,-387.123875,-387.11429,-387.113346,-387.158665,35.3,-2059.3866465961,-2072.0366005271,-2083.891500555,-1918.5918247571
gdb_64331,CC1(CCNC(=O)O1)C,2.45247,1.49982,1.18428,5.1567,75.35,-0.2475,0.0606,0.308,1130.085,0.171384,-440.352073,-440.343063,-440.342118,-440.385541,34.398,-1917.3029212711,-1929.423885115,-1940.6851616291,-1781.799882829
gdb_46306,O=C1NCC11CNC=N1,3.22526,1.38076,1.26047,3.8262,70.96,-0.2212,0.0153,0.2366,1026.9808,0.126729,-434.093439,-434.085763,-434.084819,-434.12598,28.556,-1594.817888554,-1604.221110919,-1613.111030922,-1485.1148826471
gdb_44461,O=C1CC23CC(O2)C3N1,4.2268,1.43652,1.30878,4.305,69.73,-0.2482,0.0274,0.2756,965.7846,0.125745,-437.841242,-437.834625,-437.833681,-437.872128,27.181,-1597.4371111201,-1607.5054930251,-1616.395413028,-1487.0557679841
gdb_73754,CC1=C(C#C)C2OC2C1,2.51903,1.55035,1.03489,2.1107,84.25,-0.2237,-0.0265,0.1972,1146.8307,0.134468,-384.658964,-384.650637,-384.649693,-384.691671,31.854,-1768.3360497251,-1778.2211990021,-1787.70411501,-1652.9760501831
gdb_74734,CC1=CC2OC11CNC21,2.32076,2.17367,1.50948,1.6494,77.51,-0.223,-0.0003,0.2227,937.7209,0.147473,-401.793377,-401.786019,-401.785075,-401.824701,30.088,-1703.7346256841,-1715.115756417,-1725.19166843,-1580.51319339
gdb_76328,CC1N(C)C(=O)C1(C)O,1.96122,1.64463,1.1404,2.7365,76.97,-0.2364,0.0299,0.2663,1177.0,0.168102,-440.315421,-440.304938,-440.303993,-440.350555,37.426,-1894.3034614031,-1905.50010449,-1916.761381004,-1759.845852955
gdb_44803,O=C1CC2NC12C1CO1,2.9977,1.38169,1.12897,2.7686,69.2,-0.243,-0.0214,0.2216,1082.3427,0.123725,-437.825254,-437.817456,-437.816512,-437.858233,28.945,-1587.404497228,-1596.731791004,-1605.621711007,-1478.336530429
gdb_18700,CC1=CCOC2CC12,3.176,2.1829,1.42725,1.4147,73.95,-0.227,0.0196,0.2466,901.8835,0.154635,-347.796228,-347.788915,-347.787971,-347.827505,28.422,-1757.975876135,-1769.385244773,-1779.461784295,-1637.474695356
gdb_108922,CC12OC1CC(CO)=C2,3.31861,1.09591,0.9179,1.0504,77.17,-0.2366,0.0049,0.2415,1308.3581,0.158149,-423.018506,-423.009737,-423.008793,-423.051845,33.367,-1856.9334179261,-1868.317686204,-1878.986594222,-1728.343018628
gdb_102772,CC(=O)C(CO)CC=O,2.49352,1.08052,0.84541,2.3517,73.26,-0.2464,-0.0425,0.2039,1380.6521,0.155689,-460.190421,-460.180215,-460.179271,-460.226476,35.677,-1828.1357748981,-1838.617685234,-1849.2865932521,-1700.993666372
gdb_133783,C(CO)C#CC(F)(F)F,4.49757,0.54031,0.53048,3.0914,59.65,-0.2855,0.0107,0.2961,1961.503,0.095373,-568.152171,-568.142633,-568.141689,-568.188901,32.002,-1378.120833093,-1384.5785282121,-1392.2824562051,-1284.8353451531
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_19809,O=C1CC2C3OC3C12,4.17331,2.0755,1.83886,3.7769,60.32,-0.2375,-0.0237,0.2138,735.91,0.106791,-382.48905,-382.482963,-382.482018,-382.519298,23.891,-1429.2283035981,-1437.8521597851,-1445.556087778,-1334.56731593
gdb_116915,CC1NC1C#CCCO,4.00533,0.59017,0.53669,2.3686,86.49,-0.2347,0.043,0.2777,2051.6873,0.169292,-403.091527,-403.080989,-403.080044,-403.129537,36.676,-1890.48381412,-1901.646571721,-1912.907848235,-1758.0869452281
gdb_70152,CC12CCCC=CC1N2,2.59728,1.48987,1.12698,1.9055,88.31,-0.2198,0.0111,0.2308,1178.2265,0.196651,-367.206592,-367.198136,-367.197192,-367.239303,33.81,-2099.0213700541,-2113.2683343901,-2125.716230423,-1950.1843928711
gdb_33535,C#CC1(COC1)N2CC2,2.34567,1.53048,1.16862,2.482,77.94,-0.2455,0.0304,0.2759,1110.5499,0.146114,-401.849105,-401.840387,-401.839443,-401.883006,32.364,-1738.7044472361,-1749.2321657291,-1759.308077742,-1617.1001056351
gdb_107565,CCC12CC1OC=NC2,2.71665,1.37446,1.2228,2.1454,78.51,-0.2412,0.0291,0.2703,1132.4411,0.172075,-403.150202,-403.141782,-403.140837,-403.183379,32.217,-1927.302904695,-1939.794726358,-1951.056002872,-1791.8732848061
gdb_66362,CC1(COCOC1)C#N,2.35695,1.45903,1.36283,5.0141,71.48,-0.2779,0.0366,0.3145,1061.1869,0.148568,-439.10036,-439.092025,-439.091081,-439.133041,31.43,-1759.6933682681,-1770.460795199,-1780.536707212,-1637.067442015
gdb_7929,CC1NC(=O)NC1=O,3.612,1.86797,1.30228,2.4849,58.87,-0.2631,-0.0085,0.2546,889.0851,0.108464,-415.955247,-415.947884,-415.94694,-415.987085,26.807,-1424.220154269,-1432.042053954,-1439.746609456,-1329.940692073
gdb_62985,CC1(O)C2NC2C1C#C,2.27397,1.58294,1.26349,0.7334,77.92,-0.2345,0.0466,0.281,1071.4904,0.145399,-401.865428,-401.856564,-401.85562,-401.898346,34.605,-1748.947276643,-1759.383378822,-1769.459290835,-1626.726093695
gdb_73937,CC1=C(CCC1=O)C#N,2.94355,1.30752,0.92069,2.0088,80.86,-0.2605,-0.0863,0.1742,1203.4314,0.124037,-400.817899,-400.809219,-400.808275,-400.851888,30.733,-1719.4650212961,-1728.2394796431,-1737.129399646,-1611.286862259
gdb_102062,CCC(C=O)C(O)C#C,2.14154,1.21195,0.82681,1.5297,78.39,-0.2492,-0.0282,0.221,1392.5736,0.154643,-422.995709,-422.98493,-422.983986,-423.032271,37.821,-1842.628095253,-1852.7510704411,-1863.4199784591,-1716.060157462
gdb_41406,C1NC23COC2COC13,2.563,1.99667,1.41719,2.0626,70.5,-0.2275,0.058,0.2855,943.6506,0.149818,-439.035757,-439.028648,-439.027704,-439.067412,28.008,-1719.154404341,-1730.691157306,-1740.7670693191,-1595.884653854
gdb_55397,C1CN(CC=C1)C(=O)N,3.20669,1.26762,0.96644,3.4426,78.32,-0.2293,0.0191,0.2484,1217.5687,0.162012,-419.259129,-419.250732,-419.249787,-419.292472,32.112,-1847.051406194,-1858.668480311,-1869.33676082,-1718.103326766
gdb_66832,CC12C3C4CC1N4C23C,2.5869,1.95275,1.44859,1.7881,82.37,-0.213,0.0914,0.3044,992.5354,0.171488,-365.938449,-365.930678,-365.929734,-365.970148,31.236,-1931.1018441811,-1944.0015466941,-1955.263450717,-1795.0007896621
gdb_11004,CC12CC1C(=O)OC2,4.14801,1.76421,1.50564,4.7072,64.56,-0.2597,0.012,0.2717,867.3385,0.131473,-383.780383,-383.773375,-383.77243,-383.811402,26.757,-1611.699763181,-1621.522789067,-1630.41270907,-1504.15162318
gdb_48898,O=CC12CC3OC1C3O2,3.79736,1.43679,1.37049,2.9244,65.92,-0.2564,-0.0372,0.2192,943.0557,0.112462,-457.708096,-457.701474,-457.70053,-457.739328,25.982,-1526.1577363011,-1535.3344279171,-1543.6313519151,-1422.7310754121
gdb_58552,CC(O)C1(O)COC1=O,2.1354,1.46011,1.44279,2.253,63.64,-0.2687,-0.0127,0.256,1044.0452,0.133467,-496.116551,-496.107164,-496.10622,-496.150677,34.079,-1645.4484522191,-1654.666559429,-1664.149475437,-1530.210816932
gdb_62022,CC(NCC(C)=O)C=O,2.5816,0.91379,0.77282,2.1053,76.61,-0.2344,-0.0255,0.2089,1542.053,0.16678,-440.305921,-440.294976,-440.294032,-440.343992,37.331,-1888.3421259031,-1899.2488598321,-1910.510763855,-1755.7275113881
gdb_70484,CC12OC1CC2NC=O,3.05501,1.11804,0.98155,2.6559,74.14,-0.2455,0.0289,0.2743,1248.8108,0.146796,-439.081105,-439.07237,-439.071426,-439.115173,32.096,-1747.6106824731,-1758.127105804,-1768.203017817,-1625.8551112031
gdb_88433,CC1CC1C1(O)CC1O,2.77724,1.14943,1.01421,2.2523,79.62,-0.2387,0.0716,0.3102,1285.1218,0.180503,-424.187363,-424.177627,-424.176683,-424.221757,37.383,-1962.5500852251,-1975.104657788,-1986.9595578161,-1821.2507461501
gdb_80720,CC1C2CN(CC#N)C12,3.59358,1.01723,0.93245,4.6497,80.37,-0.2249,0.0242,0.2491,1302.5893,0.159272,-382.029897,-382.021188,-382.020244,-382.063823,32.395,-1839.882115869,-1851.3040346871,-1861.972942705,-1711.5558978601
gdb_84580,OC1C=CC2C=CCC12,2.51473,1.87814,1.35868,1.5173,80.12,-0.2416,0.0073,0.2489,990.3314,0.162119,-385.910094,-385.902763,-385.901819,-385.941921,29.786,-1925.5797649811,-1937.8670187101,-1948.535926728,-1796.2965957471
gdb_36840,C(C1CO1)C12CC(C1)O2,4.33071,1.01361,0.9706,1.777,76.01,-0.2343,0.0881,0.3223,1272.988,0.158602,-422.933902,-422.925889,-422.924944,-422.967321,30.596,-1803.8436464901,-1815.702311572,-1826.370592081,-1675.3034479121
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_118618,OCCC(CC=O)C#C,2.73109,0.76153,0.6222,3.1626,78.56,-0.2472,-0.0239,0.2233,1740.7664,0.155129,-422.993285,-422.982493,-422.981549,-423.03054,37.12,-1841.1070134371,-1851.221831008,-1861.890739026,-1714.9739393831
gdb_132050,Cc1c(cc[nH]c1=O)F,2.30312,1.81839,1.02248,3.5724,72.26,-0.2179,-0.0326,0.1854,1074.593,0.113127,-461.99353,-461.985721,-461.984777,-462.026055,29.205,-1596.4393718101,-1604.8712102431,-1613.168134241,-1493.8592205621
gdb_31216,c1c[nH]c(c1C#N)CO,2.29116,1.49154,0.91446,5.7461,75.3,-0.2244,-0.0047,0.2197,1193.492,0.114388,-416.860633,-416.852383,-416.851439,-416.894129,29.859,-1597.6768195581,-1605.8319265221,-1614.12885052,-1495.5666725511
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_64872,CC1(CC(O1)C=O)C#N,2.69941,1.24093,1.01061,4.5142,69.38,-0.2633,-0.0459,0.2173,1187.498,0.121503,-437.886784,-437.877747,-437.876803,-437.921677,31.737,-1626.0151259981,-1634.564936123,-1643.4548561261,-1518.148211425
gdb_57474,CC(C)(O)C1COC1=O,2.56562,1.3988,1.12516,3.3484,70.71,-0.2742,0.0049,0.2792,1144.528,0.15732,-460.19676,-460.18743,-460.186486,-460.230628,34.931,-1832.1135544491,-1843.145162669,-1853.814070687,-1703.5990837401
gdb_84776,NC1C=CCC1(O)C#N,2.34934,1.54851,1.23464,3.0292,73.79,-0.2471,0.0017,0.2488,1062.2346,0.136415,-418.018901,-418.010274,-418.00933,-418.051889,32.853,-1696.6487940561,-1706.344435615,-1715.827351623,-1580.8489107051
gdb_70156,OC12CC1C=CCCC2,2.36664,1.71738,1.25695,1.3046,83.46,-0.231,0.0186,0.2496,1081.1634,0.184113,-387.086732,-387.078528,-387.077584,-387.118812,33.531,-2036.079079809,-2049.595623669,-2061.450523697,-1893.58370858
gdb_893,c1c(oc(=O)o1)N,7.14769,2.32787,1.76012,5.5589,44.88,-0.2178,0.0334,0.2512,639.068,0.067459,-396.491525,-396.485743,-396.484799,-396.521021,21.033,-1049.6920351281,-1054.951188057,-1060.284387048,-983.178591164
gdb_130579,c1nnnn1C(=O)C#N,3.8393,1.33967,0.99313,2.9476,60.03,-0.3286,-0.1347,0.1938,1039.6996,0.05439,-463.769844,-463.762855,-463.76191,-463.802154,23.729,-1095.236010839,-1099.737760405,-1105.069076869,-1024.884721831
gdb_13878,CC(C)C1COC=N1,3.99251,1.50049,1.16257,1.4206,71.72,-0.2462,0.0231,0.2693,1052.6736,0.165986,-365.086013,-365.077751,-365.076807,-365.118939,30.283,-1790.871780442,-1802.573568274,-1813.243103801,-1664.4117741991
gdb_117121,COCC(=O)C(O)C#C,2.65759,0.96555,0.74632,3.7684,71.71,-0.2613,-0.0369,0.2245,1499.2317,0.131099,-458.91579,-458.905502,-458.904558,-458.952426,35.463,-1656.1449706331,-1664.798319743,-1674.281235751,-1542.738406608
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_39331,C1C2CCC3OCCC123,2.68325,1.76636,1.30225,1.5121,81.02,-0.2409,0.0856,0.3265,1040.7406,0.185869,-387.098451,-387.091047,-387.090103,-387.130315,30.178,-2043.4328577801,-2057.4514088401,-2069.306308868,-1900.8019446071
gdb_45616,O=C1CC(=CN1)C1CO1,4.41327,0.98341,0.85422,3.6199,73.85,-0.2157,-0.0125,0.2032,1299.3882,0.124563,-437.907573,-437.899648,-437.898703,-437.940657,29.411,-1639.0604105991,-1648.3080107321,-1657.197303226,-1530.0583322451
gdb_130544,C#CC(=O)c1conn1,3.70276,1.23919,0.92846,0.4792,66.57,-0.2855,-0.0916,0.1939,1122.5035,0.0637,-451.493135,-451.485536,-451.484592,-451.525924,26.67,-1231.0779041411,-1236.0866809791,-1242.011620957,-1155.010008143
gdb_12491,C1CNCC(=O)CN1,3.13591,1.92755,1.33172,2.4491,68.46,-0.2124,-0.0183,0.1941,932.072,0.156666,-381.115715,-381.108059,-381.107115,-381.14811,28.817,-1660.9058814161,-1672.098759449,-1682.175298971,-1540.490041861
gdb_47284,C1C(=O)C=CC(=O)CN1,3.11614,1.28085,0.94614,0.9205,74.17,-0.2293,-0.0992,0.1302,1174.2103,0.125282,-437.911641,-437.903606,-437.902662,-437.945697,29.5,-1641.613117211,-1650.7916913541,-1659.6816113571,-1533.220977605
gdb_116722,COC=NC1CCC1C,4.03911,0.72857,0.66391,2.8565,89.51,-0.241,0.0207,0.2616,1780.6157,0.192576,-404.335009,-404.324724,-404.323779,-404.371646,36.395,-2042.928340544,-2056.02696341,-2068.474231934,-1896.298940023
gdb_32589,CCn1cc(cc1O)C,2.86988,1.19327,0.90994,1.0744,83.49,-0.1753,0.0646,0.2399,1343.8628,0.170177,-403.191236,-403.181377,-403.180433,-403.226221,36.046,-1953.052109001,-1964.6409452131,-1975.902849236,-1818.757025384
gdb_52637,CC#CC(C)C#CC#N,2.67514,0.68491,0.5625,5.4308,92.53,-0.2665,-0.0393,0.2272,1910.4778,0.121816,-363.579505,-363.569156,-363.568212,-363.617316,34.644,-1706.546493513,-1714.2742668481,-1723.164186851,-1601.0226975461
gdb_8240,CC(C)OC1CCC1,4.4361,1.05942,1.02174,0.9882,79.37,-0.2403,0.0807,0.321,1293.6609,0.199084,-350.198185,-350.188945,-350.188,-350.23267,34.137,-2009.5222714201,-2023.276641191,-2035.724537224,-1864.292215969
gdb_121289,COCC1OCC=C1C,2.87266,1.09217,0.84759,1.2997,82.42,-0.2259,0.0257,0.2515,1416.2563,0.181122,-424.223299,-424.213474,-424.21253,-424.258565,35.002,-1985.1002486491,-1997.5989729111,-2009.453872939,-1844.348097422
gdb_117602,CCOC(C)(C#N)C#N,2.08592,1.20136,0.99851,4.7537,74.09,-0.3049,-0.0277,0.2772,1291.6129,0.132753,-418.014769,-418.004596,-418.003652,-418.050306,35.283,-1694.0559268681,-1702.781439513,-1712.264355521,-1579.8555639581
gdb_8178,CC1CC2CC1(C)C2,2.5963,2.41756,1.65347,0.0976,81.22,-0.2822,0.0842,0.3664,910.7184,0.202038,-313.075299,-313.067609,-313.066665,-313.106459,31.573,-2069.086053209,-2083.8136894391,-2096.262212981,-1922.025554005
gdb_85221,CN1CC(=O)C1CC=O,2.40381,1.15174,0.82838,3.1736,75.1,-0.2405,-0.0384,0.2021,1357.4665,0.144421,-439.080032,-439.070522,-439.069578,-439.116004,33.033,-1746.9373653161,-1756.967469172,-1767.043381185,-1626.376571182
gdb_47230,O=C1COC=NC2CC12,2.52037,1.81197,1.26309,1.5048,70.54,-0.2469,-0.0323,0.2146,983.9053,0.125373,-437.883628,-437.876161,-437.875217,-437.915911,28.327,-1624.034707594,-1633.569706849,-1642.459626852,-1514.529994531
gdb_43680,N=C1OC(CC=C1)C#C,2.41638,1.56505,1.24903,3.3089,78.62,-0.2499,-0.0342,0.2157,1051.3514,0.124642,-400.731456,-400.723545,-400.722601,-400.764042,30.256,-1665.221260809,-1674.478273577,-1683.36819358,-1556.162706645
gdb_52054,O=CCCC1(CO1)C#C,2.85346,0.8972,0.73866,2.8183,75.81,-0.2528,-0.0239,0.2288,1496.6835,0.131895,-421.775126,-421.765545,-421.764601,-421.810879,33.721,-1704.5528974201,-1713.650522902,-1723.1334389101,-1590.8482666201
gdb_58538,CC(C)C1(O)CNC1=O,2.06723,1.432,1.40764,3.281,75.0,-0.2432,0.0179,0.2611,1112.838,0.169015,-440.308519,-440.298473,-440.297528,-440.343244,36.868,-1889.9723942851,-1901.443258805,-1912.704535319,-1755.2581346561
gdb_2818,O=CC1CC1C#N,4.5235,1.95467,1.49875,4.3155,56.31,-0.2681,-0.0418,0.2263,770.2715,0.089549,-323.385837,-323.379192,-323.378248,-323.416769,23.148,-1256.380949548,-1262.876922716,-1269.396113717,-1177.90969408
gdb_71838,CC12CC3N=CN1C23C,2.44418,1.86095,1.55948,2.3054,78.9,-0.2387,-0.0014,0.2372,973.1854,0.159802,-382.046783,-382.038864,-382.03792,-382.078637,31.279,-1850.478232843,-1862.395883771,-1873.064791789,-1720.8518161861
gdb_128466,COC(C)C1=CNN=N1,3.84418,1.04525,0.86852,3.4115,74.26,-0.2478,0.003,0.2508,1330.5338,0.147729,-435.257307,-435.248332,-435.247387,-435.291947,31.945,-1697.3039134521,-1707.6691071141,-1717.744391618,-1575.547087164
gdb_8738,CC(C#N)C(N)C#C,3.77086,1.32872,1.16864,3.4107,70.62,-0.2579,0.0171,0.275,1042.6073,0.129022,-342.758421,-342.749375,-342.748431,-342.791824,32.62,-1573.719153447,-1582.263315991,-1591.153863503,-1467.562828408
gdb_61151,OC(CC#C)C(=O)C#C,2.75368,1.04047,0.79106,3.149,75.55,-0.2606,-0.0805,0.1801,1370.746,0.107973,-420.563804,-420.554122,-420.553177,-420.599004,34.512,-1572.2890604361,-1579.546202021,-1587.84249851,-1471.608378931
gdb_5242,COCc1ncco1,6.9655,1.16475,1.05637,1.334,64.22,-0.2438,-0.0027,0.2411,1106.7688,0.119269,-399.813716,-399.806192,-399.805248,-399.846594,25.979,-1484.012349334,-1492.6224003231,-1500.91995183,-1384.008122531
gdb_85508,CC1OC(=O)CC1C=O,2.61499,1.31232,1.00477,2.6682,68.82,-0.2651,-0.0436,0.2215,1176.4243,0.134763,-459.022221,-459.013575,-459.012631,-459.056381,31.045,-1722.9313810121,-1732.6150999,-1742.0980159081,-1607.971104703
gdb_75865,CC1C(=O)NC=C1C=O,3.14331,1.28689,0.96404,4.1218,76.03,-0.2399,-0.0587,0.1811,1165.4806,0.12427,-437.954982,-437.94663,-437.945686,-437.988152,30.516,-1668.80998478,-1677.78963857,-1686.679558573,-1559.8618722001
gdb_90949,OC1CC2C3CC1CC23,2.78895,1.65634,1.49822,1.6272,79.65,-0.2521,0.0699,0.3221,990.7026,0.186718,-387.108562,-387.101315,-387.100371,-387.139952,30.441,-2049.7776012791,-2063.894671252,-2075.74957128,-1906.8492488401
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_24605,c1cocc1C2CCC2,4.75095,0.98296,0.87054,0.8637,81.15,-0.2176,0.0242,0.2418,1343.2419,0.161383,-385.906575,-385.898831,-385.897887,-385.939832,29.703,-1923.37156081,-1935.3996533221,-1946.06856134,-1794.9857294461
gdb_23328,ON=C1CC2OCC1O2,3.61402,1.29658,1.21399,1.0105,66.93,-0.2513,0.0003,0.2516,1040.7081,0.125715,-474.981751,-474.974666,-474.973722,-475.013366,27.824,-1548.931920438,-1558.7060006221,-1567.595920625,-1438.7520076911
gdb_65898,CC1(CCC1)C(=O)C#C,2.7077,1.23422,1.11228,2.8216,82.3,-0.2566,-0.0548,0.2018,1195.7116,0.156769,-385.863047,-385.853519,-385.852575,-385.89787,35.034,-1896.0573490581,-1906.9659655141,-1917.634873532,-1768.6541967881
gdb_131445,C1COc2c1onc2O,3.28189,1.5843,1.08434,2.2774,64.06,-0.2168,-0.003,0.2137,1029.4171,0.102566,-473.794407,-473.787393,-473.786449,-473.826192,26.383,-1431.714494256,-1439.756022091,-1447.459950084,-1335.012219811
gdb_8414,CC1(C)CC2C(O)C12,3.34475,1.83908,1.54319,1.4775,74.56,-0.245,0.0748,0.3199,923.3104,0.17634,-348.976555,-348.968317,-348.967373,-349.008261,32.629,-1870.7900716641,-1883.3960999651,-1894.658631497,-1737.1871304741
gdb_114831,CCC1OC2CC1CO2,3.20242,1.28876,1.23361,2.3121,77.17,-0.245,0.0876,0.3327,1143.0894,0.184926,-424.241532,-424.233664,-424.23272,-424.274026,31.191,-1996.5416202461,-2010.268379621,-2022.123279649,-1854.050014071
gdb_50510,O=CC1COC(C1)C=O,3.7698,0.96201,0.86467,1.9283,69.19,-0.2543,-0.0439,0.2105,1312.7195,0.134417,-458.97926,-458.970514,-458.969569,-459.014711,30.334,-1695.9729668631,-1705.593934851,-1715.07622335,-1581.822804673
gdb_25857,CC(=O)c1coc(=O)[nH]1,4.2865,1.08208,0.86865,4.2429,67.14,-0.238,-0.0665,0.1714,1239.7661,0.100265,-473.902889,-473.894662,-473.893718,-473.936924,29.047,-1499.7879255941,-1507.068285012,-1514.772213005,-1404.497546399
gdb_68206,CC12CC(O1)C(C2)C=O,3.61675,1.21433,1.16809,2.0162,75.27,-0.246,-0.0255,0.2205,1128.9826,0.158796,-423.023316,-423.015109,-423.014165,-423.056229,31.43,-1859.9517362161,-1871.688664552,-1882.35757257,-1731.094018084
gdb_74272,CC1=CC(C)(O)C2OC12,2.68198,1.43393,1.19801,2.3644,76.77,-0.2412,-0.0019,0.2393,1125.9456,0.1576,-423.021595,-423.012817,-423.011873,-423.05448,34.049,-1858.8717932271,-1870.250413924,-1880.919321942,-1729.9965048431
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_8019,CC12CNC1C(=N)O2,3.34937,2.12067,1.58117,3.8313,66.08,-0.2345,0.0194,0.2539,839.1073,0.130992,-379.890505,-379.883323,-379.882378,-379.921699,27.502,-1519.9271994401,-1529.6404112511,-1538.530331254,-1412.128683348
gdb_61863,CC(CC(N)=O)OC=N,1.88228,1.25323,0.87876,3.5565,74.65,-0.2516,0.0195,0.2711,1377.7748,0.157223,-456.384021,-456.373536,-456.372592,-456.420963,36.603,-1788.7464074591,-1799.052615275,-1809.7215232931,-1661.80070925
gdb_72742,CC12CCC11OCC1O2,2.51542,1.80117,1.54698,0.8706,74.55,-0.2279,0.056,0.2839,969.2074,0.158954,-422.973952,-422.966172,-422.965228,-423.005858,30.821,-1828.9753819401,-1840.980256619,-1851.6491646371,-1699.485762245
gdb_4210,c1cc(cnc1)F,5.86549,2.64196,1.82151,1.9081,54.15,-0.259,-0.0328,0.2262,619.2353,0.080595,-347.456674,-347.451683,-347.450738,-347.48542,18.976,-1204.271974679,-1210.917294989,-1216.842862476,-1131.201689174
gdb_109556,OCC1C(O)C(=O)C1O,2.1674,1.5367,1.095,1.7234,64.06,-0.262,-0.0476,0.2144,1111.5915,0.134333,-496.084905,-496.075754,-496.07481,-496.118716,33.556,-1625.5903024051,-1634.9565017391,-1644.4394177471,-1510.155001783
gdb_71300,CC12CN3C(COC1)C23,2.60413,1.92089,1.42616,1.6647,77.57,-0.2292,0.0804,0.3096,981.1624,0.173065,-403.105853,-403.098413,-403.097469,-403.137155,30.488,-1899.4735080541,-1912.5802885371,-1923.84219256,-1762.86730879
gdb_105552,CCC1(CNC1=O)C#C,1.91439,1.54531,1.29062,3.4368,78.82,-0.2423,0.0217,0.2641,1121.1235,0.145932,-401.940272,-401.930796,-401.929852,-401.974435,34.737,-1795.912560239,-1805.96462691,-1816.040538923,-1674.4726259961
gdb_89036,CN1CC1CCC(C)=O,3.62644,0.71155,0.67463,1.587,83.64,-0.2233,-0.0114,0.2119,1764.3756,0.191116,-404.339917,-404.329237,-404.328293,-404.377761,37.598,-2046.0081547161,-2058.858911527,-2071.30680756,-1900.1361575581
gdb_96408,CN1CCOCC1C#C,2.57254,1.4285,0.97416,1.027,82.14,-0.2216,0.0413,0.263,1222.1928,0.171178,-403.102003,-403.093262,-403.092318,-403.135031,33.823,-1897.057598404,-1909.347989678,-1920.609893701,-1761.534479674
gdb_86319,CC1CC(C)N1C(N)=O,1.94881,1.61408,0.99326,3.5587,80.3,-0.2335,0.0469,0.2805,1258.443,0.182233,-420.449469,-420.4396,-420.438656,-420.484305,36.654,-1966.1488493401,-1978.6193356971,-1990.474235725,-1824.7666790771
gdb_27433,c1ccc(=O)cc(c1)N,2.35216,1.63922,0.96669,5.45,86.38,-0.2155,-0.0696,0.146,1156.8431,0.126861,-400.798771,-400.791088,-400.790143,-400.831014,29.879,-1707.462029144,-1716.862113964,-1725.751406458,-1598.188239393
gdb_48914,O=CC12CC3C1CCC23,2.92784,1.51322,1.28378,3.0547,80.27,-0.2422,-0.0264,0.2157,1045.1053,0.160978,-385.867955,-385.860613,-385.859669,-385.899954,28.947,-1899.13716323,-1911.4175143601,-1922.086422378,-1769.9619255441
gdb_108553,CCC12COC3CC1C23,3.22037,1.3814,1.20772,1.6885,81.02,-0.2346,0.0872,0.3218,1126.6699,0.183994,-387.0677,-387.059763,-387.058819,-387.100042,31.665,-2024.1363285211,-2037.820417284,-2049.675317312,-1881.80536465
gdb_53446,CC#CC1CCCOC1,4.24195,0.78442,0.69647,1.4051,88.34,-0.2356,0.06,0.2956,1670.6795,0.183273,-387.081786,-387.072345,-387.071401,-387.117926,34.346,-2032.9754202951,-2045.7157355221,-2057.57063555,-1893.0277356061
gdb_2078,C1CNC(=O)CN1,4.74903,2.56399,1.7672,3.9574,57.81,-0.2288,0.0339,0.2627,700.0563,0.128749,-341.867094,-341.860853,-341.859909,-341.897222,23.479,-1409.084637189,-1418.499154716,-1426.797333732,-1309.744314908
gdb_51379,N=C1OC2C(NC=O)C12,3.81697,1.03045,0.96668,2.9128,69.46,-0.2539,0.0003,0.2542,1215.4901,0.112621,-453.929955,-453.922141,-453.921197,-453.96342,28.669,-1504.501145693,-1512.9292190721,-1521.22614307,-1402.115522235
gdb_74901,CC1=CC2CC2COC1,2.72444,1.4617,1.07298,1.062,86.48,-0.2198,0.0234,0.2432,1190.9543,0.18411,-387.083309,-387.07499,-387.074045,-387.116057,32.76,-2033.9311165021,-2047.3754968271,-2059.229769346,-1891.8549212851
gdb_57417,CC(C)(C1CC(=O)C1)O,3.34624,1.00476,0.92969,4.4138,79.23,-0.2335,-0.0084,0.2251,1346.3977,0.179152,-424.244548,-424.234651,-424.233707,-424.278969,37.719,-1998.4341873901,-2010.887731004,-2022.742631032,-1857.151791058
gdb_45488,O=C1CC2OCC3C2N13,2.82121,1.88122,1.68952,3.3327,66.83,-0.2482,-0.0137,0.2346,859.5781,0.126707,-437.891573,-437.885088,-437.884144,-437.92264,25.749,-1629.0202665991,-1639.171479692,-1648.061399695,-1518.752502592
gdb_69414,CC12CC(CC#C)C1O2,4.6568,0.90473,0.83005,1.9149,81.54,-0.245,0.0576,0.3026,1415.2257,0.156789,-385.827332,-385.818246,-385.817302,-385.861258,34.323,-1873.6458651231,-1884.8318405571,-1895.500748575,-1745.6798372801
gdb_126289,CCc1cc(no1)C#N,5.84574,0.86411,0.79707,5.7269,75.58,-0.2811,-0.0575,0.2235,1403.1181,0.112889,-416.823949,-416.815745,-416.814801,-416.857631,29.111,-1574.6572794021,-1582.8412517801,-1591.138175778,-1472.6638490691
gdb_24931,N=C1OC2=C(O1)N=CN2,5.36775,1.40812,1.11549,3.8726,62.34,-0.2083,0.0077,0.216,974.4894,0.080004,-468.814003,-468.80755,-468.806606,-468.845184,24.415,-1283.4786706951,-1290.094498082,-1296.612434065,-1199.40815242
gdb_101785,CCC([NH3+])CCC([O-])=O,4.17159,0.7265,0.64859,7.0544,79.65,-0.236,0.0377,0.2738,1747.9255,0.194044,-441.532604,-441.522353,-441.521409,-441.568497,37.37,-2030.2451286361,-2043.3644592991,-2055.8123553321,-1882.8928377471
gdb_60383,CC(C)OCC1(CC1)O,3.39296,0.82315,0.73725,2.0282,83.55,-0.2413,0.0755,0.3168,1654.6346,0.202661,-425.411387,-425.400718,-425.399774,-425.447771,39.498,-2102.7845415271,-2116.530753681,-2129.571645719,-1949.36298359
gdb_93448,CC1NCC(=N)NC1=O,2.89545,1.39805,0.98235,1.7508,76.13,-0.241,-0.0132,0.2277,1184.1376,0.149852,-435.315174,-435.306855,-435.305911,-435.34825,31.639,-1733.615976755,-1744.392816321,-1754.468728334,-1610.877726391
gdb_123295,C#Cc1c(onn1)C#C,2.05654,1.89298,0.98569,3.9221,77.06,-0.2543,-0.0788,0.1755,1077.6912,0.063517,-414.316754,-414.309222,-414.308278,-414.348956,27.754,-1257.073091975,-1262.124539425,-1268.049479403,-1180.892871866
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_6351,CNC(=O)NC(=O)N,5.59908,1.09465,0.95594,5.9575,60.59,-0.2518,0.0193,0.2711,1189.3732,0.118523,-433.188757,-433.179582,-433.178638,-433.223683,31.224,-1421.802989601,-1429.375768213,-1437.67331972,-1322.467687392
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_83067,OC1C2NC=NC12C#C,2.92291,1.51264,1.26881,4.2444,72.82,-0.2269,0.0075,0.2344,1003.3449,0.11232,-416.752817,-416.745008,-416.744064,-416.784726,30.576,-1530.021309214,-1538.453147647,-1546.750071645,-1426.915305424
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_56137,CC(=N)OCC(C)(C)O,3.1046,0.85509,0.79193,2.5013,80.37,-0.2604,0.0336,0.294,1571.662,0.19018,-441.505412,-441.494101,-441.493156,-441.54233,40.596,-2013.181903908,-2025.636075031,-2038.083343555,-1866.472809744
gdb_60036,CC(C)NC(C=O)C=O,2.09654,1.11717,0.76868,2.1352,77.97,-0.2378,-0.0547,0.1831,1488.1734,0.166898,-440.296053,-440.285559,-440.284615,-440.332439,36.884,-1882.149867091,-1893.339607579,-1904.601511602,-1748.4778999111
gdb_99236,CNC(=O)OCC(=O)N,4.3979,0.833,0.76757,4.3437,67.26,-0.24,0.0218,0.2618,1484.5177,0.135359,-492.35748,-492.347517,-492.346573,-492.393743,34.255,-1635.7584582411,-1644.614492758,-1654.097408766,-1521.501619521
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_65641,CC1(CC2OCC12)C=O,3.4798,1.1963,1.12174,1.4547,75.39,-0.2477,-0.0256,0.222,1142.2197,0.158034,-422.999219,-422.990675,-422.989731,-423.032992,31.868,-1844.8306518431,-1856.356109646,-1867.025017664,-1716.512591451
gdb_36824,C1CC1CC#CC2CC2,5.92615,0.55459,0.54021,0.2525,94.54,-0.226,0.0559,0.2819,2121.1642,0.182198,-349.90286,-349.893283,-349.892338,-349.939284,34.975,-2057.373597724,-2070.0291992361,-2081.883471755,-1917.860149263
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_102676,CCC(CCC#N)OC,3.08294,0.71916,0.61285,5.195,84.24,-0.2644,0.0428,0.3073,1836.9132,0.191966,-404.362134,-404.351069,-404.350125,-404.399618,38.38,-2059.9495221691,-2072.5586880151,-2085.006584048,-1913.8516217711
gdb_62271,CC1(C#C)C2C3CC1N23,3.26153,1.52691,1.31156,1.9493,80.66,-0.2442,0.0487,0.2929,1017.6675,0.147283,-364.717099,-364.709234,-364.70829,-364.749007,31.354,-1792.5453469451,-1803.6089581241,-1813.684870137,-1669.9464035791
gdb_106811,CCC12CC1(O)CCO2,2.40446,1.50404,1.11996,2.1315,78.36,-0.2228,0.0746,0.2974,1179.5972,0.18182,-424.219407,-424.210284,-424.20934,-424.252904,35.239,-1982.6579836211,-1995.5972192011,-2007.452119229,-1840.7957689731
gdb_108378,COC12COC1C2(C)O,2.28763,1.62173,1.17909,0.6909,71.98,-0.2185,0.0643,0.2828,1115.2723,0.156006,-460.090998,-460.081518,-460.080573,-460.125101,35.074,-1765.7469475911,-1776.684429461,-1787.35270997,-1637.379941497
gdb_35571,C#CC1OC2COCC12,3.12691,1.36507,1.14748,1.5221,73.33,-0.2535,0.0137,0.2672,1084.1159,0.136414,-421.766741,-421.759002,-421.758057,-421.799556,29.331,-1699.2912344551,-1709.544731515,-1719.027020014,-1583.742982213
gdb_108611,CC1=C(COC1=O)NC,2.97926,1.24133,0.89312,6.9735,79.09,-0.2137,-0.0063,0.2075,1283.959,0.147261,-439.144607,-439.135152,-439.134208,-439.179385,33.234,-1787.4587589911,-1797.5233758421,-1807.599287855,-1666.1487191111
gdb_94035,CC1OCC(CC#N)=C1,4.66246,0.86038,0.78701,4.0219,79.34,-0.2442,-0.0061,0.238,1453.3135,0.14709,-401.972147,-401.963151,-401.962207,-402.00692,32.124,-1815.9144096141,-1826.267680605,-1836.343592618,-1694.857255861
gdb_128854,COCCn1cnnc1,5.80283,0.69882,0.67788,5.799,73.67,-0.2498,0.0162,0.2661,1662.4305,0.148354,-435.262978,-435.254038,-435.253094,-435.298467,30.661,-1700.862516991,-1711.249673468,-1721.325585481,-1579.638445844
gdb_6758,CCCC#CC(C)C,5.72677,0.66207,0.61538,0.1753,88.89,-0.2389,0.0623,0.3012,1922.9043,0.198067,-313.06282,-313.052193,-313.051249,-313.099956,37.153,-2061.255368398,-2074.140010695,-2086.588534237,-1917.9448629781
gdb_66946,CC12C3OC(C13)C21CN1,2.51307,1.94399,1.39834,2.4581,75.04,-0.2217,0.0669,0.2885,969.6325,0.14758,-401.844836,-401.837325,-401.836381,-401.876428,30.048,-1736.0256113151,-1747.3107331711,-1757.386645184,-1612.972351433
gdb_31190,CCc1c(cc[nH]1)C#N,1.94579,1.6661,0.95198,6.2464,82.44,-0.2245,-0.002,0.2224,1221.2673,0.137789,-380.940456,-380.931912,-380.930968,-380.974457,31.304,-1784.099703314,-1793.8480556291,-1803.330971637,-1669.1915102521
gdb_34368,C#CC12COC1C=CC2,2.66737,1.62603,1.27991,1.7289,78.63,-0.2466,0.0042,0.2508,1021.5723,0.136122,-384.644867,-384.637197,-384.636253,-384.677009,29.98,-1759.490055352,-1769.7874780421,-1779.27039405,-1643.775513225
gdb_112739,CC1OC(CO)C11CN1,2.29915,1.32892,1.0176,3.371,75.13,-0.249,0.0585,0.3075,1243.3794,0.170104,-440.235097,-440.225842,-440.224898,-440.269455,34.42,-1843.8994284871,-1855.8666526261,-1867.128556649,-1708.9548730551
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_49819,O=CC1CC(=O)C(=O)O1,3.02851,1.26174,0.98726,3.9103,59.31,-0.2674,-0.0941,0.1733,1122.8932,0.087332,-493.749941,-493.742059,-493.741115,-493.783901,27.398,-1416.0826175571,-1422.690914836,-1429.8018468241,-1327.4827393201
gdb_69432,CC12CC1C(OC2)C#C,2.85446,1.28928,1.21558,1.7348,80.61,-0.2537,0.0377,0.2914,1136.9307,0.15867,-385.850949,-385.842446,-385.841502,-385.883774,33.131,-1888.4657451761,-1900.0175583571,-1910.686466375,-1759.8088299241
gdb_60240,CC(O)CC1CCC1=O,3.00189,0.92136,0.83959,3.3593,79.82,-0.2362,-0.015,0.2213,1484.7863,0.180309,-424.240273,-424.230342,-424.229398,-424.275771,36.421,-1995.7515864151,-2008.1837947231,-2020.038694751,-1855.145017276
gdb_49625,O=CN1C2CC3(CC3)C12,4.79453,0.99366,0.91885,3.7397,79.72,-0.2393,0.0048,0.2441,1288.1024,0.147146,-401.902899,-401.8949,-401.893956,-401.935639,30.539,-1772.460666382,-1783.439563846,-1793.515475859,-1650.127786832
gdb_2701,C#CCCCCO,14.57341,0.81332,0.78528,1.3944,66.84,-0.2594,0.0554,0.3149,1386.747,0.146161,-309.682996,-309.674188,-309.673244,-309.716593,30.476,-1590.769827995,-1600.351890425,-1609.836061451,-1480.851586501
gdb_129114,N=C1CC2=C(ON=N2)O1,3.32624,1.31439,0.94767,2.5133,69.55,-0.2563,-0.0875,0.1688,1110.8393,0.077683,-468.82968,-468.822292,-468.821348,-468.862221,26.313,-1293.316129288,-1299.34523576,-1305.8631717431,-1210.099023253
gdb_96855,CN=C1OC(C)C11CC1,2.3748,1.39328,0.99691,2.365,83.7,-0.2392,0.0319,0.2711,1269.8399,0.169581,-403.139242,-403.129761,-403.128816,-403.173722,34.521,-1920.425406055,-1932.251440669,-1943.512717183,-1785.813430393
gdb_109707,CCN1C(C)C11COC1,1.97913,1.43759,1.03951,2.053,83.03,-0.2266,0.0698,0.2964,1282.3128,0.192531,-404.297399,-404.287573,-404.286629,-404.332295,35.979,-2019.327727054,-2032.7143765511,-2045.162272584,-1871.605833364
gdb_75699,CN1C(=N)C2OC2C1=O,2.24436,2.10768,1.1849,1.7297,68.08,-0.2639,-0.0381,0.2258,993.9122,0.113483,-453.967231,-453.959584,-453.958639,-453.999436,28.327,-1527.892171177,-1536.425038559,-1544.721335048,-1424.715886379
gdb_25166,N=C1NC=NC=C1C#N,3.05795,1.53558,1.02225,7.0078,76.35,-0.2418,-0.0799,0.1619,1056.8908,0.092653,-411.841117,-411.834046,-411.833102,-411.872858,26.353,-1424.897863989,-1432.015071067,-1439.126003055,-1334.697210293
gdb_17340,OC12CC1CC1CC21,3.37652,2.11756,1.75543,1.5807,69.86,-0.2331,0.0827,0.3158,820.1676,0.155316,-347.778713,-347.771971,-347.771027,-347.809024,28.131,-1746.985056,-1758.752732277,-1768.829271799,-1625.8777015271
gdb_73248,OC12COC1CNC2=O,2.33505,1.91903,1.39319,2.4143,64.38,-0.2542,0.0095,0.2638,946.6173,0.125838,-475.042551,-475.035038,-475.034093,-475.074525,28.824,-1587.0844676381,-1596.58997397,-1605.479266464,-1477.129830622
gdb_63398,CC1(C)CC(O1)C1CC1,3.88687,0.88653,0.87545,1.4716,86.84,-0.2376,0.0836,0.3212,1493.6619,0.20421,-388.27688,-388.267174,-388.26623,-388.311758,36.996,-2155.0560412271,-2169.4071720571,-2182.448064095,-2000.9454784081
gdb_30975,Cc1c([nH]c(=O)o1)OC,2.55534,1.3729,0.93955,4.953,68.76,-0.2063,0.0352,0.2415,1218.3285,0.12297,-475.069592,-475.060521,-475.059577,-475.103858,31.915,-1604.0529385071,-1612.5807858171,-1621.47070582,-1495.536552119
gdb_18389,C1C2CCOC=NC12,3.32562,2.27545,1.52279,2.255,69.33,-0.2245,0.0282,0.2526,838.6546,0.144928,-363.852065,-363.845379,-363.844435,-363.882919,26.15,-1644.409924824,-1655.323561352,-1664.807104869,-1530.0206817051
gdb_72800,OC12CNC1=NCCC2,2.58297,1.75841,1.30402,1.7516,76.93,-0.2227,0.0224,0.2452,1021.9852,0.162033,-419.201718,-419.19396,-419.193016,-419.233493,31.198,-1811.0254869951,-1823.0435393631,-1833.712447381,-1681.093473455
gdb_111276,CC12OC1C(CO)C2O,3.23384,1.25682,1.05691,2.2225,71.45,-0.2431,0.0581,0.3012,1179.3501,0.157714,-460.119476,-460.110429,-460.109485,-460.152847,34.312,-1783.6171488931,-1794.8263421601,-1805.4952501781,-1654.790806211
gdb_90955,CC12CC3C1CC(O)C23,2.59748,1.69241,1.41173,1.2982,82.33,-0.259,0.0773,0.3363,1028.9478,0.183961,-387.061928,-387.054024,-387.05308,-387.093779,32.307,-2020.5143465731,-2034.2191431331,-2046.074043161,-1877.8752757831
gdb_38575,C1C2CC3C4CC2C1C34,2.67584,2.08666,1.93691,0.108,83.28,-0.2506,0.0857,0.3363,877.349,0.188446,-349.965556,-349.959558,-349.958613,-349.995346,27.342,-2096.715901988,-2111.6173582111,-2123.47163073,-1953.039558821
gdb_7571,C1CC(C1)(C(=O)N)O,3.11134,1.9645,1.49097,3.0754,64.26,-0.24,0.0359,0.2758,885.1276,0.141559,-401.026064,-401.017594,-401.01665,-401.060919,31.356,-1616.920010552,-1626.713543515,-1636.197087032,-1504.78540727
gdb_2944,CCC1CCOC1,5.77565,1.68025,1.3991,1.7513,67.0,-0.2377,0.0819,0.3196,911.0666,0.172656,-310.930659,-310.922937,-310.921993,-310.963411,27.53,-1745.837969548,-1757.87861224,-1768.548775276,-1622.0185211771
gdb_43271,O=C1C=CC2(NC12)C#N,4.04792,1.22394,1.09935,1.2342,69.77,-0.2611,-0.0863,0.1747,1053.5806,0.090266,-415.610011,-415.60295,-415.602006,-415.641666,26.599,-1440.751878874,-1447.8759885511,-1454.986920539,-1350.8574495701
gdb_89816,CC1=CC2(CN2)CC1O,2.90063,1.24777,1.00944,2.2552,83.8,-0.2257,0.0095,0.2352,1242.924,0.171104,-403.139417,-403.130494,-403.129549,-403.173292,34.147,-1920.53522013,-1932.7114047661,-1943.97268128,-1785.5436015231
gdb_70797,CC12CC3OC1C3(C)N2,2.80026,1.71129,1.42652,1.5367,78.37,-0.2288,0.0769,0.3057,1011.4609,0.171645,-403.109798,-403.102033,-403.101088,-403.141373,31.825,-1901.9490310591,-1914.851871117,-1926.113147631,-1765.514141752
gdb_15609,CN=C1NC=NC1C,3.48334,1.81296,1.27147,3.0644,72.37,-0.2255,-0.0042,0.2213,969.3304,0.14241,-360.068929,-360.060544,-360.0596,-360.102054,29.693,-1619.618926761,-1629.465797989,-1638.949341506,-1506.294566415
gdb_20911,CCn1c(ncn1)C,3.17726,1.96167,1.32963,3.3676,69.75,-0.2485,0.0142,0.2627,947.1078,0.143685,-360.085153,-360.077131,-360.076187,-360.118276,28.309,-1629.799632777,-1639.874289772,-1649.357833289,-1516.474017413
gdb_11002,CC12CC1C(=O)CO2,3.99716,1.78521,1.52196,2.5289,65.27,-0.2357,-0.0198,0.2159,864.5346,0.129939,-383.751659,-383.744441,-383.743497,-383.782935,27.581,-1593.6751946651,-1603.3664436611,-1612.256991173,-1486.2883244771
gdb_86794,OC1CC(CC#N)C1O,3.60502,0.92645,0.81524,4.4211,72.06,-0.2637,0.0338,0.2975,1382.2504,0.146977,-439.084645,-439.075353,-439.074408,-439.11945,33.68,-1749.8320643331,-1759.9989651511,-1770.074249655,-1628.538967196
gdb_117259,CCOC(=O)C1CCC1,4.5892,0.75465,0.72813,1.6851,80.99,-0.2629,0.0131,0.276,1676.344,0.181936,-424.259424,-424.249635,-424.248691,-424.296479,34.578,-2007.7690112741,-2020.29032586,-2032.145225888,-1868.139473648
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_9090,OC(COC=O)C#C,6.4733,0.98641,0.89906,5.1081,61.52,-0.2764,0.0079,0.2843,1202.623,0.104064,-419.651054,-419.642388,-419.641444,-419.684779,29.968,-1394.2114188711,-1401.216301838,-1408.92085734,-1301.476256324
gdb_25576,c1c([nH]cn1)OCC=O,4.2087,0.97871,0.84501,4.3428,68.27,-0.213,-0.0404,0.1726,1296.4965,0.112646,-453.967846,-453.959744,-453.9588,-454.001911,28.785,-1528.2780892121,-1536.525439999,-1544.822363997,-1426.268971154
gdb_25814,Cc1ncc(o1)C(=O)N,4.11886,1.11713,0.88362,4.4508,71.21,-0.2471,-0.0361,0.211,1249.5197,0.112552,-454.025151,-454.016352,-454.015408,-454.059446,30.547,-1564.2374924571,-1572.047469471,-1580.344393469,-1462.372701469
gdb_49481,O=C[C-]1C2CC([NH2+]2)C1=O,3.278,1.17785,0.89763,2.7215,73.41,-0.2323,-0.0847,0.1476,1239.0499,0.124286,-437.922573,-437.914005,-437.913061,-437.956343,30.663,-1648.4730455991,-1657.317157445,-1666.207077448,-1539.901438419
gdb_51382,N=COC1C2NC(=O)C12,2.90335,1.31772,1.07796,3.9153,67.46,-0.2598,-0.0095,0.2503,1109.9947,0.112547,-453.920871,-453.913,-453.912056,-453.954312,28.545,-1498.800853937,-1507.1931593031,-1515.490083301,-1396.4001702631
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_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_109192,CNC1=NCC(O1)C#N,4.38395,0.96322,0.86506,4.2189,72.18,-0.2343,0.0042,0.2386,1330.1626,0.125171,-434.094926,-434.086035,-434.085091,-434.129856,30.708,-1595.750994437,-1604.391793367,-1613.28171337,-1487.547107531
gdb_130962,c1nn(c(=O)o1)CC=O,3.5442,1.11375,0.89349,2.4734,60.31,-0.2552,-0.0461,0.2091,1199.7933,0.088533,-489.918443,-489.910619,-489.909675,-489.952402,26.726,-1360.9440292361,-1367.588094528,-1374.699026516,-1271.983333324
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_122255,COCCC1(CN1)C#N,2.53986,1.05283,0.91315,4.6462,77.05,-0.2653,0.0257,0.291,1368.7915,0.158483,-419.180895,-419.171224,-419.17028,-419.216358,34.224,-1797.9588670881,-1808.776494739,-1819.445402757,-1670.3411067401
gdb_123817,c1nc(no1)OC2CC2,5.61948,0.99514,0.8958,0.4826,66.85,-0.2625,-0.0199,0.2425,1258.656,0.113253,-453.918355,-453.911,-453.910056,-453.951223,26.903,-1497.2220412931,-1505.938141303,-1514.235065301,-1394.4617949621
gdb_92250,CN1CC2CC3OCC123,2.68853,1.69733,1.31628,1.7023,78.99,-0.2114,0.0656,0.277,1038.2504,0.171705,-403.07907,-403.071261,-403.070317,-403.111161,30.785,-1882.666934507,-1895.5421641691,-1906.804068192,-1746.555839844
gdb_64472,CC1(O)CCCCC=C1,2.45507,1.43773,1.15486,1.0566,86.97,-0.2395,0.0094,0.2489,1199.8522,0.206564,-388.308546,-388.29934,-388.298396,-388.341678,36.829,-2174.926741221,-2189.591626551,-2202.632518589,-2019.720547688
gdb_58111,CC(O)C(C)(C)N1CC1,2.38997,1.23029,1.11155,0.9632,85.19,-0.2249,0.0724,0.2973,1278.3432,0.214294,-405.518334,-405.507443,-405.506499,-405.553952,41.247,-2157.623808055,-2172.1192659551,-2185.753153998,-1996.984014091
gdb_98830,CC1CCN1C(=O)CO,3.17374,1.05033,0.83651,4.7745,77.38,-0.246,0.0205,0.2666,1397.5551,0.170039,-440.305648,-440.295925,-440.294981,-440.341119,34.578,-1888.1708159461,-1899.8443658731,-1911.1062698961,-1753.924678031
gdb_42532,O=C1C2(CO2)CC11CO1,3.42641,1.2809,1.07186,2.6633,68.18,-0.2461,-0.0609,0.1852,1105.1284,0.110375,-457.709761,-457.701888,-457.700944,-457.742714,28.904,-1527.2025387861,-1535.594216643,-1543.891140641,-1424.855820886
gdb_79135,CC1C2C3C(CN2C)N13,2.40606,1.89028,1.4578,1.43,81.28,-0.1969,0.08,0.2769,1008.8579,0.18426,-383.214994,-383.20703,-383.206086,-383.246884,31.952,-1955.6895293281,-1969.3560478391,-1981.210947867,-1812.7147412231
gdb_76112,CC12NC1C(C#C)C2O,3.24704,1.28843,1.1113,2.9776,78.45,-0.2349,0.0472,0.2821,1141.6242,0.146203,-401.871991,-401.863131,-401.862187,-401.905184,33.999,-1753.06561821,-1763.5042304251,-1773.580142438,-1631.0170002371
gdb_90175,CC1CC23CCC2(C1)O3,3.5787,1.29897,1.19697,1.9566,81.73,-0.2387,0.0873,0.326,1144.9341,0.183724,-387.066533,-387.058639,-387.057695,-387.098443,32.171,-2023.4040255181,-2037.1150971681,-2048.969997196,-1880.801977759
gdb_124482,Cc1cnoc1C(C)C,2.41518,1.31598,1.05322,3.2446,81.98,-0.2403,-0.0013,0.2391,1254.5934,0.169907,-403.164808,-403.155191,-403.154247,-403.199987,34.606,-1936.4683011491,-1948.2089945391,-1959.470898562,-1802.2949542781
gdb_8940,CCC(O)C(O)C=O,3.93596,1.16745,0.97405,2.3147,65.26,-0.2617,-0.0365,0.2252,1202.7265,0.150709,-422.085581,-422.076166,-422.075221,-422.119817,33.543,-1666.1957822861,-1676.284871988,-1686.360784001,-1547.039353294
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_48209,O=CC(C1CN1)C1CN1,2.55024,1.18617,0.90477,1.4931,76.03,-0.2516,-0.0455,0.2061,1306.9475,0.158891,-419.145201,-419.136052,-419.135108,-419.180341,32.632,-1775.560560842,-1786.7057481911,-1797.374656209,-1647.7401150871
gdb_20133,C1CC1C1OC2CC12,4.69014,1.57385,1.501,1.5729,70.62,-0.2326,0.0827,0.3154,913.7387,0.154429,-347.741122,-347.734078,-347.733134,-347.772504,27.569,-1723.3963651811,-1734.9745337401,-1745.051073262,-1602.9610728471
gdb_69026,NC12CC1(OC2=O)C#N,2.77926,1.42403,1.1835,4.4629,65.15,-0.2662,-0.0388,0.2275,1025.3269,0.088905,-452.740502,-452.732724,-452.73178,-452.77288,28.804,-1385.96030303,-1392.633861245,-1399.744793233,-1296.263539061
gdb_3180,CC1(CC1)C2CC2,4.64233,1.96189,1.78797,0.038,71.21,-0.2431,0.0878,0.3309,814.0872,0.171599,-273.759553,-273.752083,-273.751139,-273.790974,28.88,-1775.143267357,-1787.3426698261,-1798.012832862,-1650.744628179
gdb_98686,CCC(=O)N1CC1(C)C,3.40615,0.95552,0.87966,3.0582,84.59,-0.2394,0.0163,0.2557,1467.5811,0.191123,-404.370021,-404.359329,-404.358385,-404.406181,38.498,-2064.898685652,-2077.741912355,-2090.189808388,-1917.969963338
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_111587,OCC1C2CC3CN1C23,3.21375,1.41686,1.28781,2.6074,77.12,-0.213,0.063,0.276,1057.4342,0.173222,-403.074476,-403.066929,-403.065984,-403.106544,30.268,-1879.7841581611,-1892.8237951811,-1904.085071695,-1743.6586307911
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_12934,CC12C(O)C1CC2=O,2.63695,2.16357,1.68906,4.2613,65.69,-0.236,-0.0036,0.2324,846.5766,0.129042,-383.730625,-383.722752,-383.721808,-383.762631,29.258,-1580.476170359,-1589.75640096,-1598.646948472,-1473.547381741
gdb_125395,Cc1coc2n1nnn2,3.38351,1.81302,1.1892,6.5281,64.61,-0.2629,-0.0321,0.2308,946.6408,0.091013,-448.904002,-448.897386,-448.896442,-448.935128,24.636,-1327.682914691,-1335.085010855,-1342.195942843,-1236.840319288
gdb_10221,CCC(CO)CCO,2.18979,1.1781,0.82374,1.3619,75.07,-0.2574,0.0787,0.3361,1434.8449,0.198183,-387.332963,-387.322298,-387.321354,-387.369167,37.301,-1957.4208266591,-1970.280368596,-1982.728892138,-1813.013435507
gdb_55545,NC(=N)NC(=O)C1CN1,4.62491,0.87291,0.77724,1.8643,74.44,-0.233,-0.0202,0.2128,1440.5114,0.137573,-451.345132,-451.336277,-451.335333,-451.379347,32.679,-1603.810720033,-1613.362034522,-1622.84495053,-1488.164576387
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_38612,C1C2CC3C4OCC12C34,2.64806,2.19817,1.62665,1.4454,77.49,-0.2288,0.0902,0.319,889.7344,0.162954,-385.85399,-385.847619,-385.846674,-385.884303,27.445,-1890.3740000451,-1903.2636624141,-1913.931942923,-1760.140782185
gdb_55660,CC(=O)CC(C=O)C#N,2.07229,1.1085,0.8438,2.8721,70.95,-0.2728,-0.0532,0.2196,1381.0799,0.120376,-437.928442,-437.918571,-437.917627,-437.965077,33.146,-1652.1558959201,-1660.1823635391,-1669.072283542,-1545.382102025
gdb_93038,OC1CC=CC2CC2C1,2.7318,1.43292,1.0951,1.4466,83.08,-0.2328,0.0092,0.242,1159.6685,0.184601,-387.084185,-387.076026,-387.075082,-387.116497,33.1,-2034.480814386,-2048.0255961511,-2059.880496179,-1892.1310252451
gdb_89046,[NH3+]C1CC1CCC([O-])=O,2.75491,1.11896,0.9592,6.5406,75.02,-0.2394,0.0383,0.2777,1287.2235,0.171833,-440.303514,-440.294506,-440.293562,-440.337835,34.08,-1886.8317117401,-1898.9539306021,-1910.2158346251,-1751.8639384751
gdb_98088,CCC(=O)C(=O)C1CN1,4.24092,0.88063,0.77752,1.6484,75.09,-0.2468,-0.0895,0.1573,1490.4301,0.145686,-439.092744,-439.083086,-439.082142,-439.128724,33.49,-1754.9142597241,-1764.851492248,-1774.927404261,-1634.358485662
gdb_34453,C#CC12CCC3OC1C23,3.65769,1.45901,1.23924,1.3789,78.43,-0.2232,0.0434,0.2666,1019.0425,0.136493,-384.624472,-384.617267,-384.616323,-384.655836,29.281,-1746.6920092971,-1757.2812236721,-1766.76413968,-1630.4892651681
gdb_119500,COCC12CC1C1OC21,3.77583,1.05903,0.95869,2.2308,75.6,-0.2288,0.0637,0.2925,1289.3539,0.157561,-422.929535,-422.921048,-422.920104,-422.963142,31.935,-1801.1033146871,-1812.664540503,-1823.333448521,-1672.681087801
gdb_35358,N#CC1CC2=CCOC12,2.64503,1.62588,1.3546,4.1629,75.07,-0.2464,-0.0108,0.2356,985.8974,0.125526,-400.729071,-400.721671,-400.720727,-400.761243,27.926,-1663.724651844,-1673.3023217111,-1682.192241714,-1554.406308954
gdb_107245,CCC12CN1C1CC21O,2.41629,1.72914,1.25326,2.5642,78.24,-0.216,0.0653,0.2813,1075.8867,0.169699,-403.058916,-403.05022,-403.049276,-403.091761,34.335,-1870.020118121,-1882.3387473001,-1893.600651323,-1734.3821652441
gdb_47318,C1COC(=O)OCC1=O,3.28309,1.39257,1.10461,2.1751,61.31,-0.2662,-0.0427,0.2235,1049.6476,0.112688,-494.946419,-494.938673,-494.937729,-494.979487,28.102,-1539.0317109451,-1547.502454936,-1555.799378934,-1436.501132908
gdb_113070,CC1C(CO)OC1CO,1.99737,1.26476,0.93863,2.4639,74.13,-0.2512,0.0511,0.3023,1334.3629,0.181619,-461.33573,-461.325777,-461.324832,-461.371069,36.319,-1918.9758602651,-1931.3936358661,-1943.2479083851,-1778.013493523
gdb_45104,O=C1NC2CC2C2NC12,2.80932,1.78506,1.26714,3.8898,72.25,-0.2293,0.022,0.2513,983.0532,0.139519,-418.006476,-417.999509,-417.998565,-418.037806,28.223,-1688.8519947311,-1699.58930123,-1709.072217238,-1572.011701458
gdb_9167,CCC(=O)CC#CC,7.28988,0.77861,0.71647,2.2178,77.55,-0.2378,-0.0092,0.2286,1605.5306,0.149763,-347.807516,-347.797186,-347.796242,-347.845709,33.931,-1765.0591977271,-1774.575371712,-1784.651911234,-1648.897869192
gdb_103399,COC1(C)C2CN2C1=O,2.36358,1.54895,1.40873,2.9036,71.72,-0.2327,-0.0169,0.2157,1041.8355,0.145608,-439.051946,-439.042946,-439.042002,-439.085492,32.978,-1729.3131475421,-1739.663280988,-1749.739193001,-1607.230016574
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_90590,OC1CN2C1=NCC2=O,3.45851,1.35098,1.04483,3.1327,68.01,-0.2451,-0.0199,0.2252,1092.6024,0.113369,-453.950976,-453.943221,-453.942277,-453.983816,28.176,-1517.692012382,-1526.157108792,-1534.45403279,-1414.914195799
gdb_59299,CC(O)C1C=CCC1C,2.2103,1.46801,0.97813,1.3046,86.87,-0.2337,0.023,0.2567,1286.4345,0.205425,-388.305409,-388.295706,-388.294762,-388.339613,37.419,-2172.958245488,-2187.311258845,-2200.352150883,-2018.424741603
gdb_16959,CC1CC2CCC1O2,3.23171,2.06779,1.87089,1.4228,72.47,-0.248,0.0773,0.3253,844.2647,0.180625,-349.027338,-349.020473,-349.019529,-349.058149,27.931,-1902.656861211,-1916.124459369,-1927.386990901,-1768.4922994661
gdb_61836,CC(OC=O)C1OC1C,2.36062,1.06029,0.80979,2.6035,73.47,-0.2766,0.004,0.2807,1429.3594,0.155723,-460.169736,-460.159623,-460.158679,-460.206624,35.002,-1815.1557512331,-1825.696019906,-1836.364927924,-1688.536357704
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_87428,OC1CC11C2C3CN1C23,3.49061,1.41929,1.35078,2.1455,75.25,-0.2232,0.0694,0.2926,1009.7442,0.147924,-401.839201,-401.831861,-401.830917,-401.870749,29.75,-1732.4895981001,-1743.882023995,-1753.957936008,-1609.408727822
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_48467,O=CC1(CCC=C1)C#N,1.99287,1.69077,1.20338,3.4766,74.79,-0.269,-0.0487,0.2203,1075.2194,0.123945,-400.77847,-400.770052,-400.769108,-400.81228,30.148,-1694.7229689351,-1703.6618346401,-1712.551754643,-1586.4324857871
gdb_103119,OCC1(O)C(O)C1C#N,2.33205,1.20184,1.18709,3.3926,66.04,-0.2684,0.0181,0.2865,1138.545,0.122166,-475.005832,-474.99641,-474.995466,-475.040218,34.181,-1564.0429646671,-1572.3505563181,-1581.2404763211,-1455.601879359
gdb_103564,CCC1(C)NC(=O)C1C,2.36001,1.18755,1.07896,3.8863,82.86,-0.2392,0.0389,0.2781,1295.7946,0.192382,-404.388923,-404.378593,-404.377649,-404.424101,38.298,-2076.75986077,-2089.8302457311,-2102.278141764,-1929.214924618
gdb_31800,Cc1cnc(cn1)CO,4.85231,1.00594,0.84191,1.3425,79.25,-0.2376,-0.0418,0.1958,1345.6,0.136294,-418.057359,-418.048584,-418.047639,-418.091955,31.056,-1720.7815351781,-1730.3843054051,-1739.866593904,-1605.990686299
gdb_1645,CCC(=O)C(=N)N,5.14214,1.83219,1.37519,1.8503,59.4,-0.2473,-0.0499,0.1974,865.4784,0.124026,-341.869909,-341.861822,-341.860877,-341.902543,28.553,-1410.8510750241,-1419.1072109371,-1427.404762444,-1313.083290297
gdb_35811,N#CC1CCC2CCN12,3.00409,1.44786,1.12783,4.3914,78.58,-0.2311,0.0246,0.2558,1102.766,0.162123,-382.072129,-382.064368,-382.063424,-382.104685,29.872,-1866.3830759571,-1878.3998733071,-1889.068781325,-1737.1971706181
gdb_60892,CN(C=O)C12CN(C1)C2,3.5666,1.13672,0.99897,2.1966,77.53,-0.2468,0.0234,0.2701,1220.3149,0.159852,-419.149353,-419.14086,-419.139915,-419.183303,31.346,-1778.1659782101,-1789.722811463,-1800.391091972,-1649.598796745
gdb_45198,O=C1CC2OC3CC12C3,3.39766,1.58111,1.33597,1.9032,72.94,-0.2441,-0.0269,0.2172,962.4965,0.137402,-421.77485,-421.768258,-421.767314,-421.80565,27.409,-1704.3797049361,-1715.3529548191,-1724.835870827,-1587.5670220591
gdb_11585,CC(=N)OCC1CC1,5.56475,0.96058,0.87202,1.2273,73.78,-0.2569,0.0372,0.2941,1360.1515,0.164652,-365.062594,-365.053641,-365.052696,-365.097239,31.789,-1776.176147171,-1787.444326284,-1798.113234302,-1650.794828899
gdb_99373,CCC(=O)CNCC=O,2.858,0.75089,0.68541,2.7895,76.25,-0.2348,-0.0283,0.2066,1713.3669,0.167683,-440.299169,-440.288451,-440.287506,-440.337646,36.403,-1884.1051851351,-1895.154363607,-1906.415640121,-1751.745339274
gdb_85633,CC1NC(=NC1C)C#N,3.19743,1.14761,0.94792,5.067,79.63,-0.2451,-0.0461,0.199,1261.6634,0.148549,-398.160569,-398.151822,-398.150878,-398.193916,32.669,-1773.275800573,-1783.784693796,-1793.860605809,-1650.96362882
gdb_40544,C1CC1C1=CCC2CC12,3.52862,1.19784,1.02437,0.3062,89.71,-0.2081,0.0293,0.2374,1243.5147,0.184497,-349.944139,-349.936244,-349.9353,-349.976723,31.772,-2083.2765417351,-2096.9876133851,-2108.842513413,-1941.3534587141
gdb_96919,CN=C1CC2C(C#C)N12,2.55212,1.4408,1.13225,3.1105,81.45,-0.2371,0.0022,0.2393,1130.2602,0.134209,-380.786301,-380.777687,-380.776743,-380.81961,32.21,-1687.366053419,-1697.0704801041,-1706.553396112,-1572.023624129
gdb_131108,OC(C#N)C1=CC=NN1,3.48399,1.20771,0.92505,1.9139,67.48,-0.2615,-0.0202,0.2413,1168.7439,0.102799,-432.885974,-432.87809,-432.877146,-432.919354,28.36,-1464.974353783,-1472.4699487881,-1480.173876781,-1369.168789699
gdb_72642,CC12CCC1(C)C=CC2,1.9513,1.8702,1.55981,0.1155,89.79,-0.2339,0.0284,0.2623,1065.6772,0.206263,-351.171054,-351.162332,-351.161388,-351.20351,35.479,-2225.3251265561,-2240.2943537511,-2253.335245789,-2069.9507606111
gdb_59602,CC(C)C1CCC(=O)N1,2.68048,1.15228,1.04167,3.9309,81.97,-0.2363,0.037,0.2733,1290.3431,0.195077,-404.411015,-404.401548,-404.400604,-404.445402,35.813,-2090.6227895981,-2104.2347148261,-2116.682610859,-1942.5814938271
gdb_65487,C1CC12CC(C2)(C#N)N,2.93999,1.21522,1.01699,2.8966,80.5,-0.2643,0.0285,0.2928,1223.651,0.159506,-382.054287,-382.045455,-382.04451,-382.088071,33.785,-1855.187060379,-1866.5317955901,-1877.200076099,-1726.7717360921
gdb_95124,CC1COC2CC12C=O,2.46783,1.51623,1.13188,2.8969,76.09,-0.2417,-0.0228,0.2189,1121.8105,0.158869,-423.031008,-423.022575,-423.02163,-423.063925,32.019,-1864.7785354441,-1876.3736467461,-1887.041927255,-1735.923327348
gdb_739,Cc1n[nH]nn1,9.77353,3.71834,2.73933,2.0655,43.44,-0.2882,-0.0242,0.264,456.0168,0.075037,-297.52358,-297.518433,-297.517488,-297.55255,17.141,-937.1846915,-942.841685135,-948.174884126,-872.62656558
gdb_82422,NC1C2NC2COC1=N,2.41333,1.84726,1.22153,3.7527,72.77,-0.2392,0.0322,0.2714,1030.3971,0.150777,-435.246362,-435.238418,-435.237474,-435.278922,30.624,-1690.435827447,-1701.4479828881,-1711.523894901,-1567.373782439
gdb_102683,COC(CO)CCC#N,2.66193,0.80738,0.67459,5.5841,76.59,-0.2668,0.0383,0.3051,1665.7032,0.169128,-440.288414,-440.277875,-440.276931,-440.325092,36.57,-1877.3563258401,-1888.517828423,-1899.779732446,-1743.867591288
gdb_7194,CCCC(C)COC,5.2213,0.74743,0.68614,0.9171,83.35,-0.2503,0.0868,0.3371,1743.6842,0.221268,-351.40789,-351.397076,-351.396132,-351.444132,37.959,-2140.7714263511,-2155.3152024441,-2168.949717996,-1983.2729424411
gdb_110559,CCC1C2C3CC2(C)N13,3.37739,1.18897,1.05765,1.5408,87.26,-0.2229,0.0908,0.3136,1267.7521,0.193749,-367.129301,-367.12056,-367.119615,-367.162492,34.158,-2050.5205719351,-2064.5886962061,-2077.03596473,-1901.9847990721
gdb_122863,COCCOC(=N)OC,4.36717,0.64906,0.59126,1.0286,75.06,-0.2519,0.0616,0.3135,1926.3449,0.168418,-477.410883,-477.400249,-477.399304,-477.448173,36.061,-1817.5308727981,-1828.632134517,-1839.893411031,-1684.170150082
gdb_119514,OCCC12CN1C1CC21,3.78411,1.01043,0.92272,1.7084,78.23,-0.2181,0.073,0.2911,1325.189,0.17048,-403.051388,-403.042735,-403.041791,-403.085096,33.193,-1865.296230369,-1877.641842435,-1888.903746458,-1730.1998177591
gdb_94207,OC1CCC1(O)C1CC1,2.71267,1.20485,1.14178,2.6614,77.85,-0.2446,0.0708,0.3154,1210.6402,0.181678,-424.199874,-424.190624,-424.18968,-424.233775,35.863,-1970.4008503241,-1983.2603922611,-1995.115292289,-1828.792149312
gdb_16940,O=C1OC2CCC1O2,3.80353,2.22846,2.02063,3.7223,55.45,-0.2638,0.0038,0.2676,709.5193,0.110102,-419.722311,-419.716645,-419.715701,-419.752074,22.349,-1438.9258276841,-1447.8132376511,-1455.517793153,-1343.704474479
gdb_115966,OCC1OCC2CCC12,3.15423,1.24268,1.03046,2.5897,77.54,-0.2544,0.0717,0.3261,1216.999,0.184585,-424.217593,-424.209239,-424.208295,-424.251124,32.11,-1981.5196822951,-1994.941472296,-2006.796372324,-1839.678802953
gdb_52027,O=CCCC(C=O)C#N,2.38959,0.85297,0.65756,1.8125,71.03,-0.2636,-0.061,0.2026,1600.8972,0.120811,-437.912202,-437.902371,-437.901427,-437.948943,32.485,-1641.9651497601,-1650.0167177391,-1658.906637742,-1535.2578718191
gdb_40262,C1CC12CCOC=NC2,2.86804,1.45626,1.12972,2.223,80.07,-0.2364,0.0218,0.2582,1125.2935,0.172989,-403.14139,-403.133324,-403.13238,-403.17415,31.407,-1921.7732953871,-1934.4872552361,-1945.749159259,-1786.0820042451
gdb_1861,CC1=CCC(O)C1,4.84978,2.05094,1.68957,1.1519,66.41,-0.2277,0.0351,0.2628,793.8003,0.148494,-309.736797,-309.729561,-309.728617,-309.767827,27.213,-1624.5304397041,-1635.098946282,-1644.583117308,-1513.0013826071
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_1028,c1c(ocn1)C=O,8.66141,2.09492,1.68691,1.8419,51.99,-0.2678,-0.0741,0.1937,658.7293,0.0681,-359.350089,-359.344702,-359.343758,-359.379518,18.595,-1097.6155249671,-1103.12317146,-1108.456370451,-1031.316061572
gdb_127308,Cn1ccc(=O)c(n1)O,3.12146,1.45082,0.99668,6.3686,74.75,-0.2148,-0.0308,0.184,1123.0034,0.113751,-453.976673,-453.96875,-453.967806,-454.009543,29.277,-1533.8171111551,-1542.176786053,-1550.473710051,-1431.058119842
gdb_32450,COc1c[nH]c(c1N)O,3.20632,1.22983,0.89816,1.2114,71.8,-0.1714,0.074,0.2453,1252.8362,0.136153,-455.15434,-455.144983,-455.144039,-455.188112,34.342,-1644.962132744,-1654.1990652241,-1663.6819812321,-1529.398192777
gdb_4987,c1c(c(ncn1)N)O,3.44954,2.38234,1.40995,3.4242,63.6,-0.2191,-0.0139,0.2053,804.9863,0.098235,-394.842162,-394.835506,-394.834562,-394.872588,25.639,-1341.329980423,-1348.706976227,-1355.818535724,-1252.797873158
gdb_118749,CC1CC(C)(CCO)O1,2.5122,0.99331,0.83232,0.9307,82.21,-0.2412,0.0781,0.3194,1503.9515,0.203468,-425.418826,-425.408288,-425.407343,-425.454722,38.8,-2107.4525809781,-2121.2809968111,-2134.3212613401,-1953.7247986491
gdb_121879,CCC[NH2+]C(C)C([O-])=O,3.52205,0.69393,0.60717,5.3282,79.69,-0.2439,0.0222,0.2661,1873.55,0.193088,-441.526154,-441.515477,-441.514533,-441.563085,37.811,-2026.1976955861,-2039.0497074151,-2051.497603448,-1879.4967590391
gdb_80466,CN1C2CC(O)C(=O)C12,2.31205,1.65993,1.43529,1.8814,71.83,-0.2333,-0.036,0.1973,1002.287,0.147775,-439.073642,-439.065366,-439.064422,-439.106577,31.506,-1742.9275828061,-1753.732032768,-1763.807944781,-1620.461043839
gdb_125944,CC1CCC2=C1C=NO2,2.94812,1.5548,1.07094,3.5587,77.49,-0.2385,-0.0055,0.233,1114.4832,0.150037,-401.956244,-401.948759,-401.947815,-401.988298,28.944,-1805.9351339871,-1817.2365710771,-1827.31248309,-1683.1717832631
gdb_97160,CN=C1CN2CC2CO1,3.464,1.2815,1.11093,2.4931,78.36,-0.2321,0.0233,0.2554,1154.1891,0.160418,-419.185448,-419.177098,-419.176154,-419.218929,31.15,-1800.815915565,-1812.462482605,-1823.131390623,-1671.954432379
gdb_55753,[O-]C(=O)CC12CC(C1)[NH2+]2,3.90951,1.11553,1.02653,5.993,72.75,-0.2528,0.0257,0.2785,1184.2361,0.149098,-439.059398,-439.051822,-439.050878,-439.091897,29.487,-1733.9893446101,-1745.233050872,-1755.308962885,-1611.2492117191
gdb_96108,CC12CC1COCC2O,2.16944,1.74048,1.21169,0.335,77.89,-0.2421,0.068,0.3101,1107.715,0.183349,-424.215544,-424.206855,-424.205911,-424.248302,34.19,-1980.2339163541,-1993.4454908401,-2005.3003908681,-1837.9079725551
gdb_49775,O=CC1C=CCC1C#N,1.88622,1.81032,1.01208,5.1535,74.88,-0.2542,-0.0454,0.2087,1135.7646,0.124392,-400.779559,-400.771315,-400.770371,-400.813272,29.621,-1695.4063262361,-1704.4543785071,-1713.34429851,-1587.0549747151
gdb_103414,CC1C2NC2C1(C)CO,2.38914,1.38557,1.22598,2.7438,81.74,-0.2246,0.0733,0.298,1164.943,0.193126,-404.3012,-404.291539,-404.290595,-404.334993,37.055,-2021.712888763,-2035.2030772451,-2047.650973278,-1873.298852646
gdb_43854,O=C1CC2(CO2)CC=C1,2.84169,1.47914,1.10827,4.2565,75.27,-0.2407,-0.0526,0.1881,1091.115,0.136321,-421.842855,-421.835261,-421.834317,-421.875114,29.423,-1747.053454481,-1757.3979403461,-1766.880856354,-1631.156307235
gdb_128065,CNC(=N)n1nnnn1,4.63452,1.13235,0.91535,3.6686,66.26,-0.2606,-0.0772,0.1834,1197.1819,0.101013,-462.314196,-462.305773,-462.304828,-462.3485,28.398,-1275.26144034,-1282.416925467,-1290.120225951,-1179.059290568
gdb_98124,CNC(=N)C(=O)NC=N,4.57202,0.85467,0.73493,2.669,76.15,-0.2337,-0.0462,0.1875,1515.0433,0.13597,-451.354326,-451.344411,-451.343467,-451.390117,34.076,-1609.580037779,-1618.466192728,-1627.949108736,-1494.922848317
gdb_55415,CC(=O)N1CCCC1=O,2.63933,1.51694,0.99462,2.7639,73.79,-0.2564,-0.0232,0.2332,1171.7557,0.148273,-439.174728,-439.166123,-439.165179,-439.208356,31.447,-1806.3599575801,-1816.9579570811,-1827.033869094,-1684.32828235